REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x0o_1_A DATA FIRST_RESID 7 DATA SEQUENCE PHPAEIVAHL QPEIWNKVNR LLVRKAISEY AHEWLLEPQR LGPGETPGFE DATA SEQUENCE RFRLTLADGA QYDFDAQVMA MRHWRIPPES IVKTVAGVPA PLDALQFVIE DATA SEQUENCE IRDKLGLPVD RLPIYMDEIT STLHGSAYKH GRTTLGAAAL ARADYQTIET DATA SEQUENCE SMIEGHPSFV ANNGRLGFDA EDYHGYAPEA ATPVRLMWLA VHKDNAHFSC DATA SEQUENCE LSDMDYDSLM SEELGESAVT DFAARLREQG LHPADYYFMP AHPWQWFNKL DATA SEQUENCE SLAFAPYVAQ RKIVCLGYGE EQYLAQQSIR TFFNISRPGK RYVKTSLSIL DATA SEQUENCE NMGFMRGLSP YYMAGTPAIN EYIHDLISAD PWLRANGFRI LREVASMGFR DATA SEQUENCE NYYYEAAIDT DTPYKKMFSA LWRENPLTLI APGQNLMTMA ALLHVDPQGR DATA SEQUENCE ALLPELIQAS GLDAGTWLER YVDAYLTPLI HCFYAHDLVF MPHGENVILV DATA SEQUENCE IQDGVPVRAF MKDIAEESSI LNPQVRLPQA AQRLAADVPE AYKLLTIFVD DATA SEQUENCE VFEGYFRHLT QILVETELMP EHDFWRLVAG RIAAYQQAHP QRLDKYRRYD DATA SEQUENCE LFAPDMIHSC LNRLQLAXXX XXXXXXXXXX XXXXAPNLPN PIACF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.323 177.300 0.039 0.000 1.155 7 P CA 0.000 63.114 63.100 0.024 0.000 0.800 7 P CB 0.000 31.719 31.700 0.032 0.000 0.726 8 H N 1.993 121.056 119.070 -0.013 0.000 3.004 8 H HA 0.065 4.572 4.556 -0.081 0.000 0.316 8 H C -1.303 174.021 175.328 -0.006 0.000 1.014 8 H CA -0.263 55.780 56.048 -0.008 0.000 1.454 8 H CB 0.912 30.669 29.762 -0.008 0.000 1.472 8 H HN 0.087 nan 8.280 nan 0.000 0.571 9 P HA -0.099 nan 4.420 nan 0.000 0.225 9 P C 0.890 178.251 177.300 0.101 0.000 1.148 9 P CA 1.126 64.211 63.100 -0.026 0.000 0.779 9 P CB 0.111 31.743 31.700 -0.114 0.000 0.780 10 A N 0.380 123.382 122.820 0.303 0.000 2.067 10 A HA -0.088 4.184 4.320 -0.081 0.000 0.217 10 A C 2.128 179.791 177.584 0.132 0.000 1.156 10 A CA 0.748 52.918 52.037 0.222 0.000 0.683 10 A CB -0.794 18.354 19.000 0.246 0.000 0.808 10 A HN 0.156 nan 8.150 nan 0.000 0.455 11 E N 0.095 120.374 120.200 0.132 0.000 2.153 11 E HA -0.189 4.113 4.350 -0.081 0.000 0.194 11 E C 1.616 178.263 176.600 0.078 0.000 0.988 11 E CA 1.374 57.815 56.400 0.068 0.000 0.811 11 E CB -0.445 29.276 29.700 0.035 0.000 0.746 11 E HN 0.878 nan 8.360 nan 0.000 0.466 12 I N -0.884 119.746 120.570 0.100 0.000 2.916 12 I HA -0.134 3.988 4.170 -0.081 0.000 0.267 12 I C 1.848 178.250 176.117 0.476 0.000 1.263 12 I CA 0.693 62.133 61.300 0.233 0.000 1.471 12 I CB -0.352 37.801 38.000 0.256 0.000 1.089 12 I HN -0.036 nan 8.210 nan 0.000 0.468 13 V N -2.560 117.494 119.914 0.233 0.000 3.380 13 V HA 0.602 4.673 4.120 -0.081 0.000 0.307 13 V C 2.189 178.235 176.094 -0.080 0.000 1.434 13 V CA 0.180 62.498 62.300 0.031 0.000 1.075 13 V CB -0.427 31.373 31.823 -0.038 0.000 0.954 13 V HN 0.251 nan 8.190 nan 0.000 0.444 14 A N 1.902 124.782 122.820 0.099 0.000 2.032 14 A HA -0.249 4.022 4.320 -0.081 0.000 0.221 14 A C 2.065 179.684 177.584 0.059 0.000 1.165 14 A CA 2.221 54.296 52.037 0.062 0.000 0.645 14 A CB -1.013 18.039 19.000 0.088 0.000 0.807 14 A HN 0.985 nan 8.150 nan 0.000 0.453 15 H N -1.035 118.088 119.070 0.089 0.000 2.555 15 H HA 0.175 4.683 4.556 -0.081 0.000 0.269 15 H C 0.288 175.646 175.328 0.050 0.000 0.988 15 H CA 0.234 56.326 56.048 0.073 0.000 1.178 15 H CB -0.646 29.203 29.762 0.144 0.000 1.373 15 H HN 0.398 nan 8.280 nan 0.000 0.588 16 L N 3.621 124.608 121.223 -0.393 0.000 2.387 16 L HA 0.158 4.449 4.340 -0.081 0.000 0.267 16 L C 0.462 177.240 176.870 -0.152 0.000 1.197 16 L CA -0.212 54.449 54.840 -0.297 0.000 1.070 16 L CB 0.286 42.073 42.059 -0.453 0.000 1.349 16 L HN 0.320 nan 8.230 nan 0.000 0.422 17 Q N 3.139 122.923 119.800 -0.026 0.000 2.248 17 Q HA 0.428 4.720 4.340 -0.081 0.000 0.263 17 Q C -2.294 173.740 176.000 0.057 0.000 1.007 17 Q CA -1.865 53.937 55.803 -0.003 0.000 0.877 17 Q CB 2.379 31.130 28.738 0.021 0.000 1.315 17 Q HN 0.065 nan 8.270 nan 0.000 0.454 18 P HA -0.193 nan 4.420 nan 0.000 0.215 18 P C 0.876 178.254 177.300 0.130 0.000 1.157 18 P CA 1.523 64.675 63.100 0.086 0.000 0.863 18 P CB 0.161 31.884 31.700 0.039 0.000 0.787 19 E N -0.834 119.412 120.200 0.078 0.000 2.077 19 E HA -0.185 4.116 4.350 -0.081 0.000 0.193 19 E C 1.909 178.545 176.600 0.059 0.000 0.989 19 E CA 0.838 57.272 56.400 0.057 0.000 0.800 19 E CB -0.451 29.268 29.700 0.032 0.000 0.746 19 E HN 0.023 nan 8.360 nan 0.000 0.452 20 I N 0.720 121.339 120.570 0.081 0.000 2.439 20 I HA -0.179 3.942 4.170 -0.081 0.000 0.251 20 I C 1.914 178.088 176.117 0.096 0.000 1.139 20 I CA 0.966 62.307 61.300 0.069 0.000 1.438 20 I CB -0.310 37.746 38.000 0.094 0.000 1.085 20 I HN 0.385 nan 8.210 nan 0.000 0.427 21 W N 0.957 122.234 121.300 -0.039 0.000 2.355 21 W HA -0.293 4.320 4.660 -0.078 0.000 0.309 21 W C 2.095 178.587 176.519 -0.045 0.000 1.206 21 W CA 1.712 59.035 57.345 -0.037 0.000 1.284 21 W CB -0.446 28.997 29.460 -0.029 0.000 1.145 21 W HN 0.178 nan 8.180 nan 0.000 0.502 22 N N 0.529 119.263 118.700 0.057 0.000 2.205 22 N HA -0.225 4.467 4.740 -0.081 0.000 0.186 22 N C 1.823 177.249 175.510 -0.139 0.000 1.015 22 N CA 2.000 55.019 53.050 -0.052 0.000 0.862 22 N CB -0.470 38.029 38.487 0.021 0.000 0.986 22 N HN 0.135 nan 8.380 nan 0.000 0.429 23 K N 0.548 120.868 120.400 -0.134 0.000 2.001 23 K HA -0.097 4.174 4.320 -0.081 0.000 0.208 23 K C 1.785 178.210 176.600 -0.291 0.000 1.048 23 K CA 1.576 57.752 56.287 -0.186 0.000 0.932 23 K CB -0.114 32.282 32.500 -0.172 0.000 0.715 23 K HN 0.158 nan 8.250 nan 0.000 0.437 24 V N -0.563 119.136 119.914 -0.357 0.000 2.626 24 V HA -0.144 3.928 4.120 -0.081 0.000 0.252 24 V C 1.783 177.637 176.094 -0.400 0.000 1.067 24 V CA 1.690 63.743 62.300 -0.411 0.000 1.081 24 V CB -0.724 30.882 31.823 -0.361 0.000 0.686 24 V HN 0.302 nan 8.190 nan 0.000 0.468 25 N N 1.124 119.544 118.700 -0.466 0.000 2.142 25 N HA -0.174 4.517 4.740 -0.081 0.000 0.186 25 N C 2.109 177.450 175.510 -0.283 0.000 1.023 25 N CA 1.850 54.646 53.050 -0.423 0.000 0.852 25 N CB -0.213 37.996 38.487 -0.463 0.000 0.998 25 N HN 0.587 nan 8.380 nan 0.000 0.424 26 R N 1.379 121.738 120.500 -0.236 0.000 2.081 26 R HA -0.036 4.256 4.340 -0.081 0.000 0.235 26 R C 2.274 178.446 176.300 -0.214 0.000 1.131 26 R CA 0.861 56.848 56.100 -0.189 0.000 0.960 26 R CB -0.250 29.964 30.300 -0.144 0.000 0.856 26 R HN 0.160 nan 8.270 nan 0.000 0.436 27 L N 0.462 121.550 121.223 -0.225 0.000 2.083 27 L HA -0.178 4.114 4.340 -0.081 0.000 0.209 27 L C 2.371 179.111 176.870 -0.216 0.000 1.083 27 L CA 0.632 55.349 54.840 -0.205 0.000 0.752 27 L CB -0.328 41.609 42.059 -0.204 0.000 0.899 27 L HN 0.288 nan 8.230 nan 0.000 0.433 28 L N -1.004 120.076 121.223 -0.239 0.000 2.131 28 L HA -0.073 4.218 4.340 -0.081 0.000 0.206 28 L C 2.283 178.968 176.870 -0.308 0.000 1.087 28 L CA 1.344 56.044 54.840 -0.234 0.000 0.767 28 L CB -0.216 41.716 42.059 -0.213 0.000 0.917 28 L HN -0.108 nan 8.230 nan 0.000 0.441 29 V N 0.253 119.947 119.914 -0.366 0.000 2.407 29 V HA -0.257 3.814 4.120 -0.081 0.000 0.248 29 V C 2.856 178.578 176.094 -0.620 0.000 1.055 29 V CA 1.864 63.807 62.300 -0.595 0.000 1.049 29 V CB -0.839 30.665 31.823 -0.532 0.000 0.662 29 V HN 0.501 nan 8.190 nan 0.000 0.455 30 R N 0.743 120.989 120.500 -0.423 0.000 2.073 30 R HA -0.199 4.093 4.340 -0.081 0.000 0.234 30 R C 2.346 178.426 176.300 -0.367 0.000 1.134 30 R CA 2.252 58.124 56.100 -0.380 0.000 0.952 30 R CB -0.412 29.737 30.300 -0.252 0.000 0.850 30 R HN 0.530 nan 8.270 nan 0.000 0.433 31 K N -0.277 119.941 120.400 -0.303 0.000 2.097 31 K HA -0.043 4.228 4.320 -0.081 0.000 0.205 31 K C 1.966 178.347 176.600 -0.366 0.000 1.050 31 K CA 1.200 57.334 56.287 -0.255 0.000 0.938 31 K CB -0.125 32.268 32.500 -0.178 0.000 0.718 31 K HN 0.195 nan 8.250 nan 0.000 0.442 32 A N 1.445 123.988 122.820 -0.461 0.000 1.877 32 A HA -0.148 4.124 4.320 -0.081 0.000 0.216 32 A C 2.066 179.309 177.584 -0.569 0.000 1.186 32 A CA 1.527 53.181 52.037 -0.638 0.000 0.620 32 A CB -0.575 18.195 19.000 -0.382 0.000 0.822 32 A HN 0.333 nan 8.150 nan 0.000 0.443 33 I N -0.888 119.356 120.570 -0.543 0.000 2.202 33 I HA -0.204 3.918 4.170 -0.081 0.000 0.242 33 I C 2.861 178.704 176.117 -0.455 0.000 1.091 33 I CA 1.528 62.542 61.300 -0.475 0.000 1.368 33 I CB -0.398 37.130 38.000 -0.787 0.000 1.058 33 I HN 0.436 nan 8.210 nan 0.000 0.410 34 S N 0.465 115.910 115.700 -0.425 0.000 2.356 34 S HA -0.194 4.227 4.470 -0.081 0.000 0.223 34 S C 1.998 176.498 174.600 -0.165 0.000 1.032 34 S CA 1.484 59.511 58.200 -0.288 0.000 1.005 34 S CB -0.150 62.911 63.200 -0.231 0.000 0.867 34 S HN 0.337 nan 8.310 nan 0.000 0.449 35 E N 0.107 120.204 120.200 -0.171 0.000 2.076 35 E HA -0.031 4.271 4.350 -0.081 0.000 0.190 35 E C 1.924 178.576 176.600 0.087 0.000 0.979 35 E CA 1.063 57.445 56.400 -0.031 0.000 0.807 35 E CB -0.567 29.075 29.700 -0.096 0.000 0.761 35 E HN 0.784 nan 8.360 nan 0.000 0.454 36 Y N 0.836 121.141 120.300 0.009 0.000 2.200 36 Y HA -0.155 4.346 4.550 -0.081 0.000 0.290 36 Y C 2.507 178.362 175.900 -0.074 0.000 1.137 36 Y CA 0.454 58.556 58.100 0.004 0.000 1.163 36 Y CB -0.117 38.354 38.460 0.019 0.000 0.988 36 Y HN 0.045 nan 8.280 nan 0.000 0.518 37 A N -0.189 122.582 122.820 -0.081 0.000 1.930 37 A HA -0.276 3.996 4.320 -0.081 0.000 0.217 37 A C 1.772 179.227 177.584 -0.216 0.000 1.175 37 A CA 1.961 53.771 52.037 -0.378 0.000 0.627 37 A CB -1.092 17.252 19.000 -1.092 0.000 0.815 37 A HN 0.611 nan 8.150 nan 0.000 0.443 38 H N 0.347 119.366 119.070 -0.084 0.000 2.422 38 H HA -0.058 4.449 4.556 -0.083 0.000 0.298 38 H C 1.283 176.639 175.328 0.046 0.000 1.098 38 H CA 1.942 58.029 56.048 0.064 0.000 1.315 38 H CB -0.030 29.813 29.762 0.134 0.000 1.382 38 H HN 0.586 nan 8.280 nan 0.000 0.523 39 E N -1.257 118.970 120.200 0.045 0.000 2.444 39 E HA 0.011 4.312 4.350 -0.081 0.000 0.191 39 E C -0.120 176.617 176.600 0.229 0.000 1.041 39 E CA 0.194 56.659 56.400 0.109 0.000 0.883 39 E CB 0.096 29.905 29.700 0.181 0.000 1.024 39 E HN 0.622 nan 8.360 nan 0.000 0.470 40 W N -1.023 120.321 121.300 0.073 0.000 2.303 40 W HA -0.304 4.311 4.660 -0.075 0.000 0.267 40 W C 1.093 177.622 176.519 0.017 0.000 1.054 40 W CA -0.027 57.349 57.345 0.051 0.000 0.501 40 W CB -1.988 27.496 29.460 0.039 0.000 2.076 40 W HN 0.191 nan 8.180 nan 0.000 1.317 41 L N -0.524 120.798 121.223 0.165 0.000 2.093 41 L HA -0.030 4.262 4.340 -0.081 0.000 0.208 41 L C 1.316 178.205 176.870 0.033 0.000 1.085 41 L CA 1.195 56.071 54.840 0.060 0.000 0.755 41 L CB -0.379 41.666 42.059 -0.024 0.000 0.904 41 L HN -0.059 nan 8.230 nan 0.000 0.435 42 L N -0.617 120.621 121.223 0.024 0.000 2.346 42 L HA 0.347 4.639 4.340 -0.081 0.000 0.276 42 L C -0.514 176.324 176.870 -0.053 0.000 1.006 42 L CA -0.376 54.453 54.840 -0.019 0.000 0.817 42 L CB 1.885 43.917 42.059 -0.046 0.000 1.272 42 L HN -0.058 nan 8.230 nan 0.000 0.421 43 E N 3.237 123.444 120.200 0.012 0.000 2.683 43 E HA 0.290 4.592 4.350 -0.081 0.000 0.224 43 E C -2.388 174.247 176.600 0.059 0.000 1.046 43 E CA -1.773 54.661 56.400 0.058 0.000 0.811 43 E CB 0.948 30.757 29.700 0.182 0.000 1.296 43 E HN 0.337 nan 8.360 nan 0.000 0.421 44 P HA -0.101 nan 4.420 nan 0.000 0.265 44 P C -0.765 176.706 177.300 0.286 0.000 1.193 44 P CA 0.155 63.301 63.100 0.077 0.000 0.765 44 P CB 0.387 31.995 31.700 -0.154 0.000 0.823 45 Q N 2.163 122.115 119.800 0.253 0.000 2.257 45 Q HA 0.358 4.650 4.340 -0.081 0.000 0.255 45 Q C -0.199 175.914 176.000 0.189 0.000 0.920 45 Q CA -1.012 54.927 55.803 0.227 0.000 0.927 45 Q CB 1.650 30.465 28.738 0.129 0.000 1.229 45 Q HN 0.288 nan 8.270 nan 0.000 0.433 46 R N 3.434 123.999 120.500 0.107 0.000 2.491 46 R HA 0.127 4.419 4.340 -0.081 0.000 0.283 46 R C -0.053 176.137 176.300 -0.184 0.000 1.072 46 R CA 0.086 56.035 56.100 -0.252 0.000 1.048 46 R CB 0.465 30.596 30.300 -0.282 0.000 0.983 46 R HN 0.967 nan 8.270 nan 0.000 0.450 47 L N 2.695 123.765 121.223 -0.254 0.000 2.349 47 L HA 0.360 4.651 4.340 -0.081 0.000 0.200 47 L C 1.202 177.989 176.870 -0.139 0.000 1.064 47 L CA 0.698 55.450 54.840 -0.146 0.000 0.821 47 L CB 0.243 42.230 42.059 -0.120 0.000 1.027 47 L HN 0.937 nan 8.230 nan 0.000 0.476 48 G N -1.239 107.448 108.800 -0.189 0.000 2.392 48 G HA2 0.206 4.118 3.960 -0.081 0.000 0.260 48 G HA3 0.206 4.118 3.960 -0.081 0.000 0.260 48 G C -3.033 171.784 174.900 -0.138 0.000 1.226 48 G CA -0.619 44.399 45.100 -0.135 0.000 0.913 48 G HN -0.276 nan 8.290 nan 0.000 0.483 49 P HA 0.398 nan 4.420 nan 0.000 0.271 49 P C 0.628 177.917 177.300 -0.018 0.000 1.216 49 P CA 0.493 63.570 63.100 -0.038 0.000 0.776 49 P CB 0.950 32.640 31.700 -0.016 0.000 0.881 50 G N 1.802 110.626 108.800 0.040 0.000 2.651 50 G HA2 0.038 3.949 3.960 -0.081 0.000 0.260 50 G HA3 0.038 3.949 3.960 -0.081 0.000 0.260 50 G C 0.656 175.589 174.900 0.054 0.000 1.216 50 G CA -0.350 44.796 45.100 0.076 0.000 0.913 50 G HN 0.401 nan 8.290 nan 0.000 0.535 51 E N -0.677 119.540 120.200 0.029 0.000 2.418 51 E HA -0.003 4.299 4.350 -0.081 0.000 0.197 51 E C 0.529 177.150 176.600 0.034 0.000 1.026 51 E CA 0.728 57.137 56.400 0.014 0.000 0.862 51 E CB 0.030 29.723 29.700 -0.011 0.000 0.799 51 E HN 0.305 nan 8.360 nan 0.000 0.518 52 T N 1.497 116.099 114.554 0.081 0.000 2.841 52 T HA 0.237 4.539 4.350 -0.081 0.000 0.285 52 T C -2.095 172.754 174.700 0.249 0.000 0.991 52 T CA -1.686 60.506 62.100 0.154 0.000 0.966 52 T CB 2.319 71.286 68.868 0.165 0.000 0.962 52 T HN -0.277 nan 8.240 nan 0.000 0.438 53 P HA -0.200 nan 4.420 nan 0.000 0.219 53 P C 1.777 179.136 177.300 0.097 0.000 1.158 53 P CA 1.323 64.485 63.100 0.103 0.000 0.895 53 P CB -0.067 31.672 31.700 0.066 0.000 0.792 54 G N -2.885 105.977 108.800 0.102 0.000 2.498 54 G HA2 -0.120 3.791 3.960 -0.081 0.000 0.219 54 G HA3 -0.120 3.791 3.960 -0.081 0.000 0.219 54 G C 0.236 174.961 174.900 -0.291 0.000 1.119 54 G CA 0.376 45.397 45.100 -0.132 0.000 0.766 54 G HN 0.200 nan 8.290 nan 0.000 0.552 55 F N -1.028 118.951 119.950 0.049 0.000 2.541 55 F HA 0.693 5.231 4.527 0.019 0.000 0.331 55 F C 0.072 175.901 175.800 0.049 0.000 1.057 55 F CA -1.231 56.819 58.000 0.083 0.000 0.975 55 F CB 1.791 40.858 39.000 0.111 0.000 1.246 55 F HN -0.211 nan 8.300 nan 0.000 0.484 56 E N -0.011 120.356 120.200 0.279 0.000 2.221 56 E HA 0.521 4.822 4.350 -0.081 0.000 0.268 56 E C -1.085 175.467 176.600 -0.080 0.000 0.933 56 E CA -1.035 55.356 56.400 -0.014 0.000 0.809 56 E CB 1.439 30.983 29.700 -0.261 0.000 1.190 56 E HN 0.272 nan 8.360 nan 0.000 0.406 57 R N 1.683 122.034 120.500 -0.249 0.000 2.308 57 R HA 0.433 4.725 4.340 -0.081 0.000 0.305 57 R C -1.305 174.682 176.300 -0.523 0.000 1.053 57 R CA 0.114 56.078 56.100 -0.228 0.000 0.957 57 R CB 0.116 30.329 30.300 -0.144 0.000 1.022 57 R HN 0.388 nan 8.270 nan 0.000 0.461 58 F N 2.022 121.737 119.950 -0.391 0.000 2.598 58 F HA 0.598 5.064 4.527 -0.101 0.000 0.327 58 F C 0.212 175.705 175.800 -0.511 0.000 1.057 58 F CA -0.856 56.842 58.000 -0.503 0.000 0.957 58 F CB 1.764 40.299 39.000 -0.776 0.000 1.278 58 F HN 0.289 nan 8.300 nan 0.000 0.484 59 R N 1.703 122.173 120.500 -0.049 0.000 2.574 59 R HA 0.651 4.943 4.340 -0.081 0.000 0.288 59 R C -2.315 174.087 176.300 0.171 0.000 1.004 59 R CA -0.568 55.566 56.100 0.056 0.000 0.895 59 R CB 1.481 31.810 30.300 0.048 0.000 1.191 59 R HN 0.774 nan 8.270 nan 0.000 0.444 60 L N 3.490 124.884 121.223 0.285 0.000 2.305 60 L HA 0.429 4.721 4.340 -0.081 0.000 0.284 60 L C -0.515 176.502 176.870 0.245 0.000 1.013 60 L CA -0.626 54.381 54.840 0.279 0.000 0.819 60 L CB 2.277 44.551 42.059 0.359 0.000 1.227 60 L HN 0.691 nan 8.230 nan 0.000 0.417 61 T N 4.911 119.561 114.554 0.161 0.000 2.770 61 T HA 0.540 4.842 4.350 -0.081 0.000 0.297 61 T C 0.323 175.085 174.700 0.104 0.000 0.997 61 T CA -0.235 61.938 62.100 0.120 0.000 0.949 61 T CB 0.820 69.736 68.868 0.080 0.000 0.941 61 T HN 0.318 nan 8.240 nan 0.000 0.457 62 L N 1.470 122.762 121.223 0.114 0.000 2.798 62 L HA 0.880 5.172 4.340 -0.081 0.000 0.230 62 L C 0.814 177.712 176.870 0.046 0.000 1.868 62 L CA -1.363 53.526 54.840 0.082 0.000 2.126 62 L CB 0.361 42.496 42.059 0.126 0.000 2.569 62 L HN 0.558 nan 8.230 nan 0.000 0.592 63 A N -0.881 121.956 122.820 0.028 0.000 2.264 63 A HA 0.445 4.716 4.320 -0.081 0.000 0.304 63 A C -0.424 177.176 177.584 0.026 0.000 1.100 63 A CA -0.091 51.955 52.037 0.016 0.000 0.839 63 A CB 0.438 19.435 19.000 -0.005 0.000 1.121 63 A HN 0.817 nan 8.150 nan 0.000 0.496 64 D N -0.847 119.564 120.400 0.019 0.000 3.059 64 D HA -0.186 4.406 4.640 -0.081 0.000 0.220 64 D C 0.901 177.211 176.300 0.017 0.000 1.169 64 D CA 2.671 56.683 54.000 0.020 0.000 0.902 64 D CB -1.713 39.104 40.800 0.028 0.000 1.116 64 D HN 2.052 nan 8.370 nan 0.000 0.417 65 G N -1.065 107.745 108.800 0.017 0.000 2.155 65 G HA2 -0.082 3.829 3.960 -0.081 0.000 0.257 65 G HA3 -0.082 3.829 3.960 -0.081 0.000 0.257 65 G C 0.452 175.353 174.900 0.002 0.000 0.983 65 G CA 0.799 45.905 45.100 0.011 0.000 0.676 65 G HN 1.328 nan 8.290 nan 0.000 0.528 66 A N -0.404 122.424 122.820 0.012 0.000 2.363 66 A HA 0.715 4.987 4.320 -0.081 0.000 0.270 66 A C 0.350 177.925 177.584 -0.015 0.000 1.121 66 A CA 0.675 52.697 52.037 -0.025 0.000 0.800 66 A CB 0.760 19.779 19.000 0.031 0.000 1.052 66 A HN 0.863 nan 8.150 nan 0.000 0.493 67 Q N 1.596 121.315 119.800 -0.135 0.000 2.323 67 Q HA 0.560 4.852 4.340 -0.081 0.000 0.271 67 Q C -2.219 173.676 176.000 -0.174 0.000 1.048 67 Q CA -0.444 55.333 55.803 -0.044 0.000 0.792 67 Q CB 1.437 30.170 28.738 -0.009 0.000 1.280 67 Q HN 0.720 nan 8.270 nan 0.000 0.441 68 Y N 1.965 122.364 120.300 0.164 0.000 2.331 68 Y HA 0.360 4.860 4.550 -0.083 0.000 0.334 68 Y C -0.680 175.363 175.900 0.237 0.000 0.960 68 Y CA -0.831 57.395 58.100 0.211 0.000 1.130 68 Y CB 1.722 40.348 38.460 0.276 0.000 1.164 68 Y HN 0.564 nan 8.280 nan 0.000 0.458 69 D N 4.190 124.767 120.400 0.296 0.000 2.185 69 D HA 0.540 5.131 4.640 -0.081 0.000 0.247 69 D C -0.772 175.706 176.300 0.296 0.000 1.027 69 D CA -0.109 54.001 54.000 0.184 0.000 0.861 69 D CB 1.596 42.439 40.800 0.072 0.000 1.202 69 D HN 0.373 nan 8.370 nan 0.000 0.453 70 F N -1.542 118.505 119.950 0.162 0.000 2.668 70 F HA 0.493 4.970 4.527 -0.084 0.000 0.309 70 F C -0.934 174.992 175.800 0.209 0.000 1.117 70 F CA -1.221 56.859 58.000 0.134 0.000 0.951 70 F CB 0.994 40.050 39.000 0.094 0.000 1.323 70 F HN -0.114 nan 8.300 nan 0.000 0.451 71 D N 1.271 121.852 120.400 0.302 0.000 2.264 71 D HA 0.708 5.300 4.640 -0.081 0.000 0.249 71 D C -0.702 175.927 176.300 0.549 0.000 1.070 71 D CA 0.212 54.374 54.000 0.270 0.000 0.912 71 D CB 1.792 42.557 40.800 -0.060 0.000 1.193 71 D HN 1.007 nan 8.370 nan 0.000 0.427 72 A N 1.540 124.828 122.820 0.780 0.000 2.577 72 A HA 0.473 4.745 4.320 -0.081 0.000 0.297 72 A C -1.456 176.533 177.584 0.674 0.000 1.060 72 A CA -0.784 51.724 52.037 0.786 0.000 0.697 72 A CB 1.550 20.934 19.000 0.640 0.000 1.281 72 A HN 0.432 nan 8.150 nan 0.000 0.402 73 Q N 2.129 122.138 119.800 0.347 0.000 2.363 73 Q HA 0.556 4.848 4.340 -0.081 0.000 0.265 73 Q C -1.504 174.422 176.000 -0.123 0.000 1.032 73 Q CA -0.542 55.244 55.803 -0.029 0.000 0.746 73 Q CB 1.461 29.984 28.738 -0.358 0.000 1.237 73 Q HN 0.609 nan 8.270 nan 0.000 0.475 74 V N 6.304 126.058 119.914 -0.267 0.000 2.397 74 V HA 0.129 4.200 4.120 -0.081 0.000 0.262 74 V C 0.506 176.451 176.094 -0.248 0.000 1.047 74 V CA 0.360 62.368 62.300 -0.487 0.000 1.003 74 V CB -0.035 31.337 31.823 -0.751 0.000 1.037 74 V HN 0.871 nan 8.190 nan 0.000 0.480 75 M N 3.329 122.845 119.600 -0.140 0.000 2.336 75 M HA 0.643 5.074 4.480 -0.081 0.000 0.256 75 M C 0.825 177.117 176.300 -0.014 0.000 1.176 75 M CA -0.485 54.804 55.300 -0.020 0.000 0.948 75 M CB 0.547 33.193 32.600 0.076 0.000 1.393 75 M HN 0.577 nan 8.290 nan 0.000 0.528 76 A N 0.420 123.263 122.820 0.037 0.000 2.547 76 A HA 0.227 4.499 4.320 -0.081 0.000 0.233 76 A C 0.505 178.087 177.584 -0.003 0.000 1.067 76 A CA 0.040 52.072 52.037 -0.008 0.000 0.763 76 A CB -0.412 18.571 19.000 -0.028 0.000 1.007 76 A HN 1.011 nan 8.150 nan 0.000 0.506 77 M N -0.367 119.204 119.600 -0.049 0.000 2.537 77 M HA -0.199 4.233 4.480 -0.081 0.000 0.205 77 M C 0.617 176.951 176.300 0.057 0.000 0.450 77 M CA 1.146 56.437 55.300 -0.015 0.000 0.553 77 M CB -1.475 31.143 32.600 0.031 0.000 2.046 77 M HN 1.037 nan 8.290 nan 0.000 0.797 78 R N 0.345 120.829 120.500 -0.026 0.000 3.322 78 R HA -0.217 4.075 4.340 -0.081 0.000 0.253 78 R C -0.609 175.743 176.300 0.086 0.000 0.987 78 R CA 1.304 57.356 56.100 -0.081 0.000 0.666 78 R CB -1.256 28.951 30.300 -0.155 0.000 1.072 78 R HN 0.668 nan 8.270 nan 0.000 0.447 79 H N -0.264 118.744 119.070 -0.104 0.000 2.517 79 H HA 0.299 4.803 4.556 -0.085 0.000 0.317 79 H C -0.932 174.281 175.328 -0.192 0.000 1.080 79 H CA -0.285 55.716 56.048 -0.078 0.000 1.301 79 H CB 0.478 30.163 29.762 -0.128 0.000 1.425 79 H HN 0.271 nan 8.280 nan 0.000 0.471 80 W N 6.186 127.121 121.300 -0.608 0.000 2.316 80 W HA 0.274 4.895 4.660 -0.064 0.000 0.339 80 W C 0.218 176.456 176.519 -0.469 0.000 1.002 80 W CA -0.822 56.268 57.345 -0.426 0.000 1.465 80 W CB 0.247 29.507 29.460 -0.333 0.000 1.300 80 W HN 0.495 nan 8.180 nan 0.000 0.378 81 R N 4.257 124.721 120.500 -0.061 0.000 2.248 81 R HA 0.434 4.725 4.340 -0.081 0.000 0.337 81 R C -0.775 175.678 176.300 0.255 0.000 1.085 81 R CA -0.061 56.102 56.100 0.106 0.000 0.934 81 R CB -0.058 30.361 30.300 0.198 0.000 1.034 81 R HN 0.507 nan 8.270 nan 0.000 0.465 82 I N 7.149 127.799 120.570 0.132 0.000 2.389 82 I HA 0.345 4.467 4.170 -0.081 0.000 0.288 82 I C -2.115 174.002 176.117 0.000 0.000 0.999 82 I CA -2.887 58.477 61.300 0.105 0.000 1.129 82 I CB 2.221 40.196 38.000 -0.042 0.000 1.288 82 I HN 0.477 nan 8.210 nan 0.000 0.444 83 P HA 0.154 nan 4.420 nan 0.000 0.270 83 P C -2.112 175.125 177.300 -0.105 0.000 1.242 83 P CA -1.219 61.789 63.100 -0.152 0.000 0.768 83 P CB 0.346 31.843 31.700 -0.339 0.000 0.820 84 P HA -0.224 nan 4.420 nan 0.000 0.216 84 P C 1.341 178.594 177.300 -0.078 0.000 1.153 84 P CA 1.503 64.543 63.100 -0.099 0.000 0.858 84 P CB -0.151 31.488 31.700 -0.102 0.000 0.789 85 E N 0.181 120.337 120.200 -0.073 0.000 2.478 85 E HA -0.092 4.210 4.350 -0.081 0.000 0.198 85 E C 1.429 178.005 176.600 -0.040 0.000 1.046 85 E CA 1.327 57.693 56.400 -0.056 0.000 0.870 85 E CB -0.943 28.723 29.700 -0.056 0.000 0.818 85 E HN 0.340 nan 8.360 nan 0.000 0.527 86 S N 0.499 116.175 115.700 -0.041 0.000 2.558 86 S HA 0.121 4.543 4.470 -0.081 0.000 0.217 86 S C 1.114 175.753 174.600 0.066 0.000 0.975 86 S CA -0.505 57.689 58.200 -0.009 0.000 0.912 86 S CB -0.551 62.621 63.200 -0.047 0.000 0.776 86 S HN 0.192 nan 8.310 nan 0.000 0.526 87 I N 2.697 123.307 120.570 0.067 0.000 2.436 87 I HA 0.240 4.362 4.170 -0.081 0.000 0.289 87 I C -0.765 175.419 176.117 0.112 0.000 1.083 87 I CA -0.410 60.968 61.300 0.130 0.000 1.372 87 I CB 0.978 39.009 38.000 0.051 0.000 1.408 87 I HN 0.013 nan 8.210 nan 0.000 0.516 88 V N 7.507 127.507 119.914 0.143 0.000 2.444 88 V HA 0.298 4.370 4.120 -0.081 0.000 0.294 88 V C 0.042 176.169 176.094 0.055 0.000 1.022 88 V CA -0.749 61.599 62.300 0.079 0.000 0.850 88 V CB 1.809 33.661 31.823 0.048 0.000 0.992 88 V HN 0.641 nan 8.190 nan 0.000 0.426 89 K N 3.560 123.946 120.400 -0.023 0.000 2.159 89 K HA 0.761 5.033 4.320 -0.081 0.000 0.266 89 K C -0.417 176.083 176.600 -0.168 0.000 0.975 89 K CA -0.271 55.879 56.287 -0.229 0.000 0.865 89 K CB 1.648 33.953 32.500 -0.325 0.000 1.087 89 K HN 0.841 nan 8.250 nan 0.000 0.446 90 T N -0.740 113.694 114.554 -0.199 0.000 2.909 90 T HA 0.451 4.753 4.350 -0.081 0.000 0.299 90 T C -0.837 173.790 174.700 -0.122 0.000 1.073 90 T CA -0.868 61.163 62.100 -0.116 0.000 0.999 90 T CB 1.561 70.390 68.868 -0.064 0.000 1.098 90 T HN 0.174 nan 8.240 nan 0.000 0.477 91 V N 2.167 122.037 119.914 -0.074 0.000 2.350 91 V HA 0.687 4.758 4.120 -0.081 0.000 0.285 91 V C 0.961 177.039 176.094 -0.027 0.000 1.014 91 V CA -0.211 62.059 62.300 -0.050 0.000 0.831 91 V CB 0.145 31.948 31.823 -0.032 0.000 1.000 91 V HN 1.737 nan 8.190 nan 0.000 0.433 92 A N 4.035 126.843 122.820 -0.020 0.000 2.745 92 A HA 0.023 4.295 4.320 -0.081 0.000 0.296 92 A C 1.765 179.342 177.584 -0.011 0.000 1.500 92 A CA 1.386 53.417 52.037 -0.010 0.000 0.766 92 A CB -1.512 17.485 19.000 -0.005 0.000 1.030 92 A HN 2.617 nan 8.150 nan 0.000 0.489 93 G N -3.915 104.875 108.800 -0.017 0.000 2.195 93 G HA2 -0.005 3.907 3.960 -0.081 0.000 0.246 93 G HA3 -0.005 3.907 3.960 -0.081 0.000 0.246 93 G C 0.312 175.202 174.900 -0.016 0.000 0.984 93 G CA 0.366 45.457 45.100 -0.014 0.000 0.633 93 G HN 1.853 nan 8.290 nan 0.000 0.525 94 V N 2.444 122.347 119.914 -0.019 0.000 2.370 94 V HA 0.466 4.537 4.120 -0.081 0.000 0.279 94 V C -1.713 174.367 176.094 -0.024 0.000 1.029 94 V CA -1.758 60.532 62.300 -0.017 0.000 0.870 94 V CB 1.497 33.313 31.823 -0.011 0.000 0.984 94 V HN 0.088 nan 8.190 nan 0.000 0.451 95 P HA 0.182 nan 4.420 nan 0.000 0.261 95 P C -0.500 176.788 177.300 -0.020 0.000 1.173 95 P CA 0.578 63.665 63.100 -0.022 0.000 0.760 95 P CB 0.488 32.181 31.700 -0.012 0.000 0.783 96 A N 4.724 127.527 122.820 -0.029 0.000 2.475 96 A HA 0.736 5.007 4.320 -0.081 0.000 0.301 96 A C -2.740 174.844 177.584 0.000 0.000 1.059 96 A CA -1.714 50.313 52.037 -0.015 0.000 0.710 96 A CB 0.723 19.706 19.000 -0.030 0.000 1.288 96 A HN 0.293 nan 8.150 nan 0.000 0.408 97 P HA 0.348 nan 4.420 nan 0.000 0.275 97 P C -0.708 176.624 177.300 0.054 0.000 1.228 97 P CA -0.223 62.897 63.100 0.034 0.000 0.786 97 P CB 0.404 32.131 31.700 0.046 0.000 0.927 98 L N 2.881 124.130 121.223 0.044 0.000 2.477 98 L HA 0.146 4.438 4.340 -0.081 0.000 0.272 98 L C 0.639 177.528 176.870 0.032 0.000 1.157 98 L CA 0.657 55.533 54.840 0.060 0.000 0.889 98 L CB -0.013 42.047 42.059 0.002 0.000 1.158 98 L HN 0.384 nan 8.230 nan 0.000 0.473 99 D N 2.932 123.386 120.400 0.091 0.000 2.358 99 D HA 0.282 4.874 4.640 -0.081 0.000 0.253 99 D C 0.597 176.959 176.300 0.104 0.000 1.288 99 D CA -0.317 53.730 54.000 0.079 0.000 0.950 99 D CB 1.949 42.831 40.800 0.137 0.000 1.197 99 D HN 0.536 nan 8.370 nan 0.000 0.550 100 A N 3.609 126.426 122.820 -0.005 0.000 1.940 100 A HA -0.191 4.080 4.320 -0.081 0.000 0.219 100 A C 1.886 179.559 177.584 0.149 0.000 1.176 100 A CA 1.055 53.106 52.037 0.023 0.000 0.631 100 A CB -0.265 18.672 19.000 -0.106 0.000 0.814 100 A HN 0.551 nan 8.150 nan 0.000 0.446 101 L N -0.515 120.777 121.223 0.116 0.000 2.056 101 L HA -0.151 4.141 4.340 -0.081 0.000 0.207 101 L C 2.447 179.415 176.870 0.164 0.000 1.078 101 L CA 2.701 57.625 54.840 0.139 0.000 0.749 101 L CB -0.817 41.330 42.059 0.147 0.000 0.901 101 L HN 0.494 nan 8.230 nan 0.000 0.433 102 Q N -1.251 118.656 119.800 0.178 0.000 2.167 102 Q HA -0.246 4.045 4.340 -0.081 0.000 0.202 102 Q C 2.056 178.184 176.000 0.214 0.000 0.970 102 Q CA 1.873 57.781 55.803 0.176 0.000 0.855 102 Q CB -0.605 28.239 28.738 0.177 0.000 0.911 102 Q HN 0.549 nan 8.270 nan 0.000 0.438 103 F N -0.798 119.220 119.950 0.113 0.000 2.146 103 F HA -0.125 4.354 4.527 -0.080 0.000 0.298 103 F C 1.719 177.566 175.800 0.079 0.000 1.096 103 F CA 1.218 59.272 58.000 0.089 0.000 1.275 103 F CB -0.294 38.689 39.000 -0.028 0.000 1.008 103 F HN -0.044 nan 8.300 nan 0.000 0.480 104 V N 0.975 120.973 119.914 0.141 0.000 2.407 104 V HA -0.312 3.760 4.120 -0.081 0.000 0.248 104 V C 2.429 178.514 176.094 -0.016 0.000 1.055 104 V CA 2.075 64.421 62.300 0.076 0.000 1.049 104 V CB -0.599 31.366 31.823 0.237 0.000 0.662 104 V HN 0.385 nan 8.190 nan 0.000 0.455 105 I N -0.101 120.487 120.570 0.029 0.000 2.226 105 I HA -0.256 3.866 4.170 -0.081 0.000 0.245 105 I C 2.416 178.513 176.117 -0.033 0.000 1.100 105 I CA 1.664 62.974 61.300 0.017 0.000 1.374 105 I CB -0.405 37.625 38.000 0.050 0.000 1.057 105 I HN 0.371 nan 8.210 nan 0.000 0.413 106 E N 0.780 120.944 120.200 -0.060 0.000 2.338 106 E HA -0.121 4.181 4.350 -0.081 0.000 0.197 106 E C 1.610 178.121 176.600 -0.149 0.000 1.007 106 E CA 0.885 57.243 56.400 -0.069 0.000 0.849 106 E CB 0.047 29.747 29.700 0.001 0.000 0.774 106 E HN 0.666 nan 8.360 nan 0.000 0.506 107 I N -1.543 118.874 120.570 -0.256 0.000 3.936 107 I HA 0.216 4.338 4.170 -0.081 0.000 0.330 107 I C 1.752 177.747 176.117 -0.203 0.000 1.509 107 I CA -0.396 60.742 61.300 -0.270 0.000 1.126 107 I CB 0.235 37.968 38.000 -0.446 0.000 1.115 107 I HN -0.107 nan 8.210 nan 0.000 0.424 108 R N 1.819 122.240 120.500 -0.133 0.000 2.127 108 R HA -0.201 4.090 4.340 -0.081 0.000 0.238 108 R C 1.212 177.454 176.300 -0.097 0.000 1.134 108 R CA 2.179 58.221 56.100 -0.096 0.000 0.975 108 R CB -0.756 29.518 30.300 -0.044 0.000 0.865 108 R HN 0.596 nan 8.270 nan 0.000 0.447 109 D N 1.406 121.754 120.400 -0.087 0.000 2.183 109 D HA -0.160 4.432 4.640 -0.081 0.000 0.203 109 D C 1.124 177.373 176.300 -0.085 0.000 0.969 109 D CA 1.057 55.014 54.000 -0.070 0.000 0.842 109 D CB -0.113 40.657 40.800 -0.051 0.000 0.957 109 D HN 0.455 nan 8.370 nan 0.000 0.484 110 K N 0.334 120.664 120.400 -0.116 0.000 2.262 110 K HA 0.168 4.439 4.320 -0.081 0.000 0.200 110 K C 2.510 179.011 176.600 -0.164 0.000 1.049 110 K CA 0.013 56.226 56.287 -0.123 0.000 0.979 110 K CB 0.187 32.606 32.500 -0.134 0.000 0.773 110 K HN 0.096 nan 8.250 nan 0.000 0.474 111 L N 0.481 121.575 121.223 -0.215 0.000 2.079 111 L HA -0.120 4.171 4.340 -0.081 0.000 0.210 111 L C 1.598 178.356 176.870 -0.188 0.000 1.081 111 L CA 1.546 56.227 54.840 -0.265 0.000 0.752 111 L CB -0.794 41.088 42.059 -0.296 0.000 0.896 111 L HN 0.585 nan 8.230 nan 0.000 0.433 112 G N -0.171 108.548 108.800 -0.135 0.000 2.157 112 G HA2 -0.280 3.631 3.960 -0.081 0.000 0.248 112 G HA3 -0.280 3.631 3.960 -0.081 0.000 0.248 112 G C 0.217 175.063 174.900 -0.091 0.000 0.979 112 G CA -0.136 44.907 45.100 -0.096 0.000 0.650 112 G HN 0.201 nan 8.290 nan 0.000 0.529 113 L N 1.599 122.753 121.223 -0.115 0.000 2.485 113 L HA 0.326 4.618 4.340 -0.081 0.000 0.275 113 L C -1.352 175.487 176.870 -0.051 0.000 1.207 113 L CA -1.358 53.425 54.840 -0.095 0.000 0.855 113 L CB 0.339 42.332 42.059 -0.110 0.000 1.114 113 L HN -0.016 nan 8.230 nan 0.000 0.485 114 P HA 0.029 nan 4.420 nan 0.000 0.275 114 P C 0.302 177.599 177.300 -0.005 0.000 1.227 114 P CA -0.466 62.624 63.100 -0.016 0.000 0.781 114 P CB 0.704 32.398 31.700 -0.009 0.000 0.906 115 V N 0.938 120.851 119.914 -0.002 0.000 3.559 115 V HA -0.084 3.987 4.120 -0.081 0.000 0.272 115 V C 1.048 177.151 176.094 0.016 0.000 1.235 115 V CA 1.430 63.734 62.300 0.007 0.000 1.192 115 V CB -1.651 30.175 31.823 0.005 0.000 0.930 115 V HN 0.673 nan 8.190 nan 0.000 0.492 116 D N -0.797 119.614 120.400 0.018 0.000 2.498 116 D HA 0.012 4.603 4.640 -0.081 0.000 0.223 116 D C 1.790 178.111 176.300 0.035 0.000 1.125 116 D CA -0.244 53.771 54.000 0.025 0.000 0.835 116 D CB 0.264 41.076 40.800 0.020 0.000 1.086 116 D HN 0.368 nan 8.370 nan 0.000 0.510 117 R N 0.069 120.590 120.500 0.035 0.000 2.237 117 R HA 0.156 4.448 4.340 -0.081 0.000 0.195 117 R C 2.157 178.505 176.300 0.081 0.000 0.956 117 R CA -0.168 55.964 56.100 0.052 0.000 1.029 117 R CB 0.104 30.425 30.300 0.035 0.000 0.972 117 R HN 0.045 nan 8.270 nan 0.000 0.493 118 L N 2.760 124.020 121.223 0.063 0.000 1.997 118 L HA -0.118 4.174 4.340 -0.081 0.000 0.216 118 L C -1.056 175.889 176.870 0.125 0.000 1.074 118 L CA 2.201 57.095 54.840 0.089 0.000 0.763 118 L CB -1.083 41.006 42.059 0.051 0.000 0.890 118 L HN -0.006 nan 8.230 nan 0.000 0.434 119 P HA -0.115 nan 4.420 nan 0.000 0.218 119 P C 2.019 179.369 177.300 0.084 0.000 1.149 119 P CA 1.593 64.739 63.100 0.078 0.000 0.817 119 P CB -0.088 31.646 31.700 0.057 0.000 0.785 120 I N -2.337 118.291 120.570 0.096 0.000 2.202 120 I HA -0.252 3.869 4.170 -0.081 0.000 0.242 120 I C 2.435 178.620 176.117 0.113 0.000 1.091 120 I CA 1.489 62.844 61.300 0.093 0.000 1.368 120 I CB -0.805 37.254 38.000 0.097 0.000 1.058 120 I HN -0.089 nan 8.210 nan 0.000 0.410 121 Y N 1.496 121.816 120.300 0.033 0.000 2.274 121 Y HA -0.228 4.273 4.550 -0.082 0.000 0.290 121 Y C 2.625 178.556 175.900 0.053 0.000 1.145 121 Y CA 1.542 59.666 58.100 0.041 0.000 1.203 121 Y CB -0.067 38.419 38.460 0.043 0.000 0.984 121 Y HN 0.027 nan 8.280 nan 0.000 0.533 122 M N -0.298 119.352 119.600 0.083 0.000 2.117 122 M HA -0.240 4.192 4.480 -0.081 0.000 0.262 122 M C 1.409 177.698 176.300 -0.019 0.000 1.065 122 M CA 1.830 57.146 55.300 0.026 0.000 1.114 122 M CB -0.290 32.358 32.600 0.079 0.000 1.361 122 M HN 0.165 nan 8.290 nan 0.000 0.408 123 D N 0.200 120.598 120.400 -0.003 0.000 2.178 123 D HA -0.111 4.481 4.640 -0.081 0.000 0.202 123 D C 1.813 178.083 176.300 -0.050 0.000 0.974 123 D CA 1.044 55.039 54.000 -0.008 0.000 0.841 123 D CB -0.200 40.604 40.800 0.007 0.000 0.953 123 D HN 0.450 nan 8.370 nan 0.000 0.478 124 E N 0.040 120.178 120.200 -0.104 0.000 2.106 124 E HA -0.098 4.203 4.350 -0.081 0.000 0.192 124 E C 2.048 178.544 176.600 -0.174 0.000 0.984 124 E CA 0.322 56.632 56.400 -0.149 0.000 0.806 124 E CB 0.190 29.778 29.700 -0.188 0.000 0.750 124 E HN 0.206 nan 8.360 nan 0.000 0.458 125 I N 1.082 121.505 120.570 -0.244 0.000 2.202 125 I HA -0.207 3.915 4.170 -0.081 0.000 0.242 125 I C 2.327 178.419 176.117 -0.041 0.000 1.091 125 I CA 1.407 62.602 61.300 -0.174 0.000 1.368 125 I CB -1.364 36.533 38.000 -0.172 0.000 1.058 125 I HN 0.107 nan 8.210 nan 0.000 0.410 126 T N 0.166 114.729 114.554 0.016 0.000 2.684 126 T HA -0.178 4.123 4.350 -0.081 0.000 0.267 126 T C 2.150 176.948 174.700 0.164 0.000 1.036 126 T CA 2.006 64.187 62.100 0.136 0.000 1.148 126 T CB -0.262 68.685 68.868 0.132 0.000 0.863 126 T HN 0.254 nan 8.240 nan 0.000 0.436 127 S N 0.073 115.812 115.700 0.064 0.000 2.402 127 S HA -0.121 4.300 4.470 -0.081 0.000 0.229 127 S C 2.207 176.878 174.600 0.119 0.000 1.021 127 S CA 1.519 59.752 58.200 0.054 0.000 0.974 127 S CB -0.643 62.536 63.200 -0.035 0.000 0.800 127 S HN 0.520 nan 8.310 nan 0.000 0.484 128 T N 2.431 117.019 114.554 0.056 0.000 2.746 128 T HA 0.035 4.337 4.350 -0.081 0.000 0.267 128 T C 1.653 176.396 174.700 0.071 0.000 1.039 128 T CA 1.288 63.417 62.100 0.048 0.000 1.142 128 T CB -0.279 68.580 68.868 -0.016 0.000 0.866 128 T HN 0.314 nan 8.240 nan 0.000 0.444 129 L N 0.252 121.505 121.223 0.050 0.000 2.056 129 L HA -0.091 4.200 4.340 -0.081 0.000 0.207 129 L C 2.668 179.662 176.870 0.206 0.000 1.078 129 L CA 1.348 56.159 54.840 -0.048 0.000 0.749 129 L CB -0.703 41.166 42.059 -0.316 0.000 0.901 129 L HN 0.404 nan 8.230 nan 0.000 0.433 130 H N 0.506 119.761 119.070 0.309 0.000 2.319 130 H HA -0.179 4.328 4.556 -0.081 0.000 0.297 130 H C 1.951 177.420 175.328 0.235 0.000 1.097 130 H CA 2.042 58.294 56.048 0.339 0.000 1.285 130 H CB -0.082 29.768 29.762 0.147 0.000 1.368 130 H HN 0.326 nan 8.280 nan 0.000 0.495 131 G N -0.374 108.591 108.800 0.275 0.000 2.402 131 G HA2 -0.211 3.701 3.960 -0.081 0.000 0.216 131 G HA3 -0.211 3.701 3.960 -0.081 0.000 0.216 131 G C 2.076 177.121 174.900 0.241 0.000 1.162 131 G CA 0.778 46.030 45.100 0.254 0.000 0.777 131 G HN 0.433 nan 8.290 nan 0.000 0.539 132 S N 0.967 116.784 115.700 0.195 0.000 2.353 132 S HA -0.082 4.340 4.470 -0.081 0.000 0.222 132 S C 2.836 177.601 174.600 0.274 0.000 1.035 132 S CA 1.376 59.704 58.200 0.214 0.000 1.025 132 S CB -0.488 62.764 63.200 0.087 0.000 0.902 132 S HN 0.590 nan 8.310 nan 0.000 0.440 133 A N 0.297 123.256 122.820 0.231 0.000 1.917 133 A HA -0.205 4.067 4.320 -0.081 0.000 0.219 133 A C 1.968 179.735 177.584 0.305 0.000 1.182 133 A CA 2.016 54.221 52.037 0.279 0.000 0.633 133 A CB -1.056 18.184 19.000 0.399 0.000 0.819 133 A HN 0.649 nan 8.150 nan 0.000 0.448 134 Y N 0.582 120.975 120.300 0.155 0.000 2.181 134 Y HA -0.187 4.314 4.550 -0.081 0.000 0.288 134 Y C 2.259 178.196 175.900 0.062 0.000 1.146 134 Y CA 2.308 60.410 58.100 0.004 0.000 1.164 134 Y CB -0.210 38.094 38.460 -0.260 0.000 0.982 134 Y HN 0.291 nan 8.280 nan 0.000 0.515 135 K N -1.031 119.519 120.400 0.250 0.000 2.097 135 K HA -0.182 4.089 4.320 -0.081 0.000 0.206 135 K C 1.947 178.521 176.600 -0.044 0.000 1.049 135 K CA 1.585 57.934 56.287 0.103 0.000 0.933 135 K CB -0.318 32.240 32.500 0.098 0.000 0.717 135 K HN 0.482 nan 8.250 nan 0.000 0.442 136 H N -1.204 117.875 119.070 0.014 0.000 2.502 136 H HA 0.027 4.534 4.556 -0.081 0.000 0.283 136 H C 1.966 177.277 175.328 -0.029 0.000 1.015 136 H CA 1.285 57.328 56.048 -0.008 0.000 1.298 136 H CB 0.423 30.183 29.762 -0.003 0.000 1.411 136 H HN 0.332 nan 8.280 nan 0.000 0.556 137 G N 1.009 109.841 108.800 0.053 0.000 2.744 137 G HA2 -0.056 3.856 3.960 -0.081 0.000 0.211 137 G HA3 -0.056 3.856 3.960 -0.081 0.000 0.211 137 G C 0.852 175.688 174.900 -0.106 0.000 1.146 137 G CA -0.461 44.635 45.100 -0.008 0.000 0.787 137 G HN 0.286 nan 8.290 nan 0.000 0.534 138 R N 0.600 120.973 120.500 -0.210 0.000 2.543 138 R HA 0.337 4.628 4.340 -0.081 0.000 0.277 138 R C -0.923 175.303 176.300 -0.124 0.000 1.074 138 R CA -0.253 55.693 56.100 -0.256 0.000 1.076 138 R CB 0.072 30.135 30.300 -0.395 0.000 0.993 138 R HN -0.135 nan 8.270 nan 0.000 0.459 139 T N 2.935 117.433 114.554 -0.093 0.000 2.784 139 T HA 0.092 4.394 4.350 -0.081 0.000 0.291 139 T C -0.102 174.571 174.700 -0.045 0.000 0.942 139 T CA 0.384 62.452 62.100 -0.053 0.000 1.161 139 T CB 0.594 69.440 68.868 -0.038 0.000 0.885 139 T HN 0.645 nan 8.240 nan 0.000 0.534 140 T N 3.043 117.575 114.554 -0.036 0.000 2.864 140 T HA 0.555 4.856 4.350 -0.081 0.000 0.299 140 T C -0.548 174.141 174.700 -0.019 0.000 1.166 140 T CA -0.860 61.223 62.100 -0.029 0.000 1.007 140 T CB 0.761 69.611 68.868 -0.031 0.000 1.219 140 T HN 0.409 nan 8.240 nan 0.000 0.506 141 L N 2.533 123.745 121.223 -0.018 0.000 2.456 141 L HA 0.456 4.748 4.340 -0.081 0.000 0.272 141 L C 1.495 178.369 176.870 0.006 0.000 1.189 141 L CA -0.371 54.461 54.840 -0.013 0.000 0.846 141 L CB 0.325 42.368 42.059 -0.026 0.000 1.111 141 L HN 0.821 nan 8.230 nan 0.000 0.475 142 G N 0.968 109.772 108.800 0.006 0.000 2.562 142 G HA2 0.369 4.280 3.960 -0.081 0.000 0.275 142 G HA3 0.369 4.280 3.960 -0.081 0.000 0.275 142 G C 0.902 175.821 174.900 0.031 0.000 1.196 142 G CA 0.102 45.213 45.100 0.019 0.000 0.908 142 G HN 0.857 nan 8.290 nan 0.000 0.524 143 A N 0.525 123.372 122.820 0.044 0.000 1.903 143 A HA -0.032 4.239 4.320 -0.081 0.000 0.219 143 A C 2.786 180.377 177.584 0.013 0.000 1.191 143 A CA 3.071 55.142 52.037 0.055 0.000 0.638 143 A CB -1.028 17.988 19.000 0.026 0.000 0.823 143 A HN 1.415 nan 8.150 nan 0.000 0.451 144 A N -0.566 122.252 122.820 -0.003 0.000 1.877 144 A HA 0.150 4.422 4.320 -0.081 0.000 0.216 144 A C 2.512 180.089 177.584 -0.011 0.000 1.186 144 A CA 2.342 54.371 52.037 -0.013 0.000 0.620 144 A CB -1.012 17.979 19.000 -0.016 0.000 0.822 144 A HN 1.184 nan 8.150 nan 0.000 0.443 145 A N -1.173 121.642 122.820 -0.008 0.000 1.968 145 A HA 0.123 4.395 4.320 -0.081 0.000 0.217 145 A C 2.056 179.631 177.584 -0.015 0.000 1.169 145 A CA 1.461 53.492 52.037 -0.010 0.000 0.638 145 A CB -0.448 18.546 19.000 -0.010 0.000 0.812 145 A HN 0.493 nan 8.150 nan 0.000 0.446 146 L N -0.223 120.988 121.223 -0.021 0.000 2.093 146 L HA 0.009 4.301 4.340 -0.081 0.000 0.208 146 L C 2.660 179.506 176.870 -0.040 0.000 1.085 146 L CA 1.842 56.654 54.840 -0.047 0.000 0.755 146 L CB -0.694 41.317 42.059 -0.080 0.000 0.904 146 L HN 0.341 nan 8.230 nan 0.000 0.435 147 A N -0.744 122.062 122.820 -0.023 0.000 2.125 147 A HA -0.169 4.103 4.320 -0.081 0.000 0.219 147 A C 2.133 179.721 177.584 0.006 0.000 1.156 147 A CA 1.517 53.548 52.037 -0.011 0.000 0.671 147 A CB -0.484 18.506 19.000 -0.018 0.000 0.794 147 A HN 0.525 nan 8.150 nan 0.000 0.459 148 R N -1.132 119.369 120.500 0.002 0.000 2.509 148 R HA 0.434 4.726 4.340 -0.081 0.000 0.300 148 R C 0.509 176.815 176.300 0.010 0.000 0.985 148 R CA 0.325 56.433 56.100 0.012 0.000 1.092 148 R CB 0.435 30.740 30.300 0.008 0.000 1.237 148 R HN 0.399 nan 8.270 nan 0.000 0.546 149 A N 1.536 124.357 122.820 0.001 0.000 2.246 149 A HA 0.220 4.492 4.320 -0.081 0.000 0.291 149 A C -0.095 177.497 177.584 0.013 0.000 1.103 149 A CA -0.741 51.295 52.037 -0.003 0.000 0.844 149 A CB 0.378 19.363 19.000 -0.025 0.000 1.136 149 A HN 0.262 nan 8.150 nan 0.000 0.500 150 D N -0.895 119.512 120.400 0.012 0.000 2.398 150 D HA -0.027 4.564 4.640 -0.081 0.000 0.247 150 D C 0.961 177.292 176.300 0.052 0.000 1.227 150 D CA -0.156 53.866 54.000 0.038 0.000 0.980 150 D CB 0.186 41.003 40.800 0.030 0.000 1.106 150 D HN 0.634 nan 8.370 nan 0.000 0.493 151 Y N 0.050 120.306 120.300 -0.075 0.000 2.053 151 Y HA -0.321 4.180 4.550 -0.081 0.000 0.277 151 Y C 2.403 178.209 175.900 -0.156 0.000 1.159 151 Y CA 1.725 59.759 58.100 -0.109 0.000 1.125 151 Y CB 0.137 38.512 38.460 -0.141 0.000 0.969 151 Y HN 0.233 nan 8.280 nan 0.000 0.492 152 Q N -0.487 119.071 119.800 -0.404 0.000 2.230 152 Q HA -0.114 4.178 4.340 -0.081 0.000 0.202 152 Q C 2.209 178.049 176.000 -0.267 0.000 0.963 152 Q CA 1.712 57.215 55.803 -0.500 0.000 0.866 152 Q CB -0.458 28.028 28.738 -0.419 0.000 0.931 152 Q HN 0.508 nan 8.270 nan 0.000 0.452 153 T N 1.372 115.829 114.554 -0.161 0.000 2.777 153 T HA -0.021 4.281 4.350 -0.081 0.000 0.266 153 T C 1.980 176.602 174.700 -0.130 0.000 1.040 153 T CA 0.686 62.719 62.100 -0.111 0.000 1.141 153 T CB -0.091 68.737 68.868 -0.067 0.000 0.868 153 T HN 0.192 nan 8.240 nan 0.000 0.444 154 I N 0.814 121.304 120.570 -0.134 0.000 2.226 154 I HA -0.147 3.975 4.170 -0.081 0.000 0.245 154 I C 2.694 178.708 176.117 -0.173 0.000 1.100 154 I CA 1.231 62.443 61.300 -0.146 0.000 1.374 154 I CB -0.276 37.675 38.000 -0.081 0.000 1.057 154 I HN 0.225 nan 8.210 nan 0.000 0.413 155 E N 1.024 121.089 120.200 -0.224 0.000 2.077 155 E HA -0.235 4.067 4.350 -0.081 0.000 0.193 155 E C 2.055 178.560 176.600 -0.159 0.000 0.989 155 E CA 2.279 58.540 56.400 -0.231 0.000 0.800 155 E CB -0.153 29.301 29.700 -0.409 0.000 0.746 155 E HN 0.524 nan 8.360 nan 0.000 0.452 156 T N -3.011 111.454 114.554 -0.147 0.000 3.088 156 T HA 0.119 4.421 4.350 -0.081 0.000 0.259 156 T C 1.692 176.353 174.700 -0.066 0.000 1.122 156 T CA 0.704 62.751 62.100 -0.089 0.000 1.095 156 T CB -0.020 68.808 68.868 -0.067 0.000 0.930 156 T HN -0.034 nan 8.240 nan 0.000 0.508 157 S N 1.061 116.701 115.700 -0.100 0.000 2.575 157 S HA 0.361 4.783 4.470 -0.081 0.000 0.215 157 S C 0.695 175.236 174.600 -0.099 0.000 0.966 157 S CA -0.250 57.892 58.200 -0.098 0.000 0.911 157 S CB -0.282 62.831 63.200 -0.144 0.000 0.780 157 S HN 0.390 nan 8.310 nan 0.000 0.514 158 M N 0.993 120.538 119.600 -0.092 0.000 2.250 158 M HA 0.242 4.673 4.480 -0.081 0.000 0.325 158 M C 0.973 177.311 176.300 0.062 0.000 1.084 158 M CA 0.663 55.956 55.300 -0.012 0.000 1.161 158 M CB -0.045 32.543 32.600 -0.020 0.000 1.481 158 M HN 0.152 nan 8.290 nan 0.000 0.449 159 I N 0.023 120.663 120.570 0.117 0.000 4.046 159 I HA -0.042 4.079 4.170 -0.081 0.000 0.285 159 I C 1.740 177.880 176.117 0.039 0.000 1.183 159 I CA 0.157 61.487 61.300 0.051 0.000 1.337 159 I CB 0.090 38.069 38.000 -0.034 0.000 1.478 159 I HN 0.609 nan 8.210 nan 0.000 0.452 160 E N 1.648 121.866 120.200 0.030 0.000 2.047 160 E HA 0.042 4.344 4.350 -0.081 0.000 0.191 160 E C 1.163 177.775 176.600 0.020 0.000 0.987 160 E CA 1.476 57.881 56.400 0.009 0.000 0.799 160 E CB -0.218 29.464 29.700 -0.030 0.000 0.752 160 E HN 0.450 nan 8.360 nan 0.000 0.449 161 G N -0.467 108.346 108.800 0.022 0.000 2.584 161 G HA2 -0.324 3.587 3.960 -0.081 0.000 0.229 161 G HA3 -0.324 3.587 3.960 -0.081 0.000 0.229 161 G C -0.643 174.277 174.900 0.034 0.000 1.320 161 G CA -0.066 45.053 45.100 0.032 0.000 0.891 161 G HN 0.505 nan 8.290 nan 0.000 0.573 162 H N 3.133 122.200 119.070 -0.005 0.000 3.070 162 H HA 0.169 4.676 4.556 -0.081 0.000 0.313 162 H C -0.901 174.408 175.328 -0.031 0.000 0.997 162 H CA 0.015 56.073 56.048 0.017 0.000 1.438 162 H CB 1.315 31.188 29.762 0.186 0.000 1.455 162 H HN 0.257 nan 8.280 nan 0.000 0.575 163 P HA 0.015 nan 4.420 nan 0.000 0.241 163 P C 0.725 177.788 177.300 -0.395 0.000 1.191 163 P CA 0.390 63.213 63.100 -0.461 0.000 0.771 163 P CB 0.653 31.826 31.700 -0.878 0.000 0.929 164 S N -1.011 114.715 115.700 0.044 0.000 2.591 164 S HA 0.190 4.612 4.470 -0.081 0.000 0.235 164 S C 0.533 175.178 174.600 0.076 0.000 1.074 164 S CA -0.208 58.073 58.200 0.135 0.000 0.925 164 S CB -0.547 62.772 63.200 0.198 0.000 0.818 164 S HN 0.031 nan 8.310 nan 0.000 0.535 165 F N 2.061 122.148 119.950 0.230 0.000 2.578 165 F HA 0.060 4.540 4.527 -0.079 0.000 0.381 165 F C 1.449 177.281 175.800 0.054 0.000 1.069 165 F CA -0.326 57.721 58.000 0.077 0.000 1.231 165 F CB 0.491 39.461 39.000 -0.051 0.000 1.086 165 F HN -0.126 nan 8.300 nan 0.000 0.564 166 V N 3.084 123.135 119.914 0.229 0.000 2.283 166 V HA -0.169 3.903 4.120 -0.081 0.000 0.243 166 V C 1.510 177.654 176.094 0.083 0.000 1.039 166 V CA 1.686 64.036 62.300 0.083 0.000 1.016 166 V CB -0.573 31.253 31.823 0.006 0.000 0.650 166 V HN 0.801 nan 8.190 nan 0.000 0.449 167 A N 2.018 124.913 122.820 0.126 0.000 3.078 167 A HA 0.252 4.523 4.320 -0.081 0.000 0.279 167 A C 1.034 178.616 177.584 -0.003 0.000 1.594 167 A CA -0.060 51.962 52.037 -0.025 0.000 1.301 167 A CB -0.716 18.152 19.000 -0.219 0.000 1.162 167 A HN 0.645 nan 8.150 nan 0.000 0.585 168 N N 0.050 118.762 118.700 0.020 0.000 2.282 168 N HA -0.006 4.686 4.740 -0.081 0.000 0.185 168 N C -0.426 175.057 175.510 -0.045 0.000 1.099 168 N CA 0.171 53.223 53.050 0.002 0.000 0.878 168 N CB 0.178 38.742 38.487 0.129 0.000 0.993 168 N HN 0.332 nan 8.380 nan 0.000 0.481 169 N N 0.290 118.971 118.700 -0.032 0.000 2.696 169 N HA 0.234 4.926 4.740 -0.081 0.000 0.308 169 N C 0.626 176.116 175.510 -0.033 0.000 1.915 169 N CA -0.059 52.976 53.050 -0.025 0.000 0.906 169 N CB 1.023 39.531 38.487 0.034 0.000 1.284 169 N HN 0.323 nan 8.380 nan 0.000 0.488 170 G N 0.862 109.604 108.800 -0.098 0.000 2.394 170 G HA2 -0.196 3.716 3.960 -0.081 0.000 0.214 170 G HA3 -0.196 3.716 3.960 -0.081 0.000 0.214 170 G C 0.787 175.603 174.900 -0.140 0.000 1.176 170 G CA 0.156 45.189 45.100 -0.112 0.000 0.786 170 G HN 0.381 nan 8.290 nan 0.000 0.533 171 R N -1.038 119.317 120.500 -0.242 0.000 3.484 171 R HA -0.124 4.168 4.340 -0.081 0.000 0.260 171 R C -0.145 175.907 176.300 -0.414 0.000 1.053 171 R CA 0.168 56.023 56.100 -0.409 0.000 0.703 171 R CB -2.378 27.792 30.300 -0.217 0.000 1.089 171 R HN 0.396 nan 8.270 nan 0.000 0.459 172 L N -0.462 120.565 121.223 -0.326 0.000 2.462 172 L HA 0.263 4.554 4.340 -0.081 0.000 0.272 172 L C 1.743 178.448 176.870 -0.274 0.000 1.166 172 L CA 1.150 55.859 54.840 -0.217 0.000 0.880 172 L CB 0.712 42.692 42.059 -0.132 0.000 1.142 172 L HN 0.643 nan 8.230 nan 0.000 0.473 173 G N 2.872 111.617 108.800 -0.092 0.000 3.033 173 G HA2 -0.188 3.723 3.960 -0.081 0.000 0.196 173 G HA3 -0.188 3.723 3.960 -0.081 0.000 0.196 173 G C 0.192 175.310 174.900 0.362 0.000 1.078 173 G CA -0.684 44.465 45.100 0.081 0.000 0.805 173 G HN 0.391 nan 8.290 nan 0.000 0.472 174 F N 3.509 123.461 119.950 0.002 0.000 2.538 174 F HA 0.377 4.855 4.527 -0.081 0.000 0.371 174 F C 1.211 177.120 175.800 0.181 0.000 1.087 174 F CA -0.240 57.846 58.000 0.143 0.000 1.250 174 F CB 0.600 39.614 39.000 0.024 0.000 1.110 174 F HN 0.406 nan 8.300 nan 0.000 0.570 175 D N 2.324 122.985 120.400 0.435 0.000 2.451 175 D HA 0.295 4.887 4.640 -0.081 0.000 0.259 175 D C 0.847 177.273 176.300 0.210 0.000 1.201 175 D CA -0.413 53.736 54.000 0.247 0.000 1.028 175 D CB 0.727 41.647 40.800 0.199 0.000 1.095 175 D HN 0.442 nan 8.370 nan 0.000 0.539 176 A N -0.335 122.575 122.820 0.151 0.000 2.024 176 A HA -0.226 4.045 4.320 -0.081 0.000 0.220 176 A C 1.822 179.575 177.584 0.281 0.000 1.164 176 A CA 1.627 53.775 52.037 0.184 0.000 0.643 176 A CB -0.796 18.306 19.000 0.170 0.000 0.806 176 A HN 0.690 nan 8.150 nan 0.000 0.451 177 E N -0.658 119.667 120.200 0.208 0.000 2.140 177 E HA -0.085 4.217 4.350 -0.081 0.000 0.191 177 E C 1.239 177.893 176.600 0.090 0.000 0.973 177 E CA 0.533 57.035 56.400 0.170 0.000 0.829 177 E CB -0.112 29.642 29.700 0.090 0.000 0.781 177 E HN 0.468 nan 8.360 nan 0.000 0.466 178 D N 0.681 121.151 120.400 0.118 0.000 2.133 178 D HA -0.210 4.381 4.640 -0.081 0.000 0.195 178 D C 1.688 177.835 176.300 -0.256 0.000 0.997 178 D CA 1.064 55.086 54.000 0.036 0.000 0.840 178 D CB -0.382 40.585 40.800 0.278 0.000 0.947 178 D HN 0.187 nan 8.370 nan 0.000 0.452 179 Y N 1.340 121.519 120.300 -0.202 0.000 2.097 179 Y HA -0.279 4.222 4.550 -0.081 0.000 0.282 179 Y C 2.417 178.098 175.900 -0.367 0.000 1.152 179 Y CA 1.882 59.828 58.100 -0.257 0.000 1.136 179 Y CB -0.290 38.067 38.460 -0.172 0.000 0.975 179 Y HN 0.166 nan 8.280 nan 0.000 0.498 180 H N -1.315 117.714 119.070 -0.067 0.000 2.521 180 H HA 0.007 4.514 4.556 -0.081 0.000 0.286 180 H C 2.171 177.335 175.328 -0.273 0.000 1.034 180 H CA 1.085 57.033 56.048 -0.165 0.000 1.278 180 H CB -0.311 29.452 29.762 0.000 0.000 1.386 180 H HN 0.561 nan 8.280 nan 0.000 0.567 181 G N -1.502 107.110 108.800 -0.313 0.000 2.656 181 G HA2 -0.062 3.850 3.960 -0.081 0.000 0.211 181 G HA3 -0.062 3.850 3.960 -0.081 0.000 0.211 181 G C 0.964 175.519 174.900 -0.575 0.000 1.137 181 G CA -0.054 44.728 45.100 -0.530 0.000 0.802 181 G HN 0.363 nan 8.290 nan 0.000 0.527 182 Y N 0.148 120.292 120.300 -0.260 0.000 2.423 182 Y HA 0.520 5.022 4.550 -0.081 0.000 0.257 182 Y C 1.748 177.520 175.900 -0.214 0.000 1.087 182 Y CA -0.558 57.416 58.100 -0.211 0.000 1.258 182 Y CB 0.585 38.821 38.460 -0.374 0.000 1.237 182 Y HN 0.173 nan 8.280 nan 0.000 0.517 183 A N 2.108 124.740 122.820 -0.313 0.000 2.511 183 A HA 0.105 4.377 4.320 -0.081 0.000 0.242 183 A C -1.722 175.726 177.584 -0.227 0.000 1.069 183 A CA -0.973 50.848 52.037 -0.360 0.000 0.763 183 A CB -0.022 18.334 19.000 -1.073 0.000 1.001 183 A HN 0.112 nan 8.150 nan 0.000 0.498 184 P HA -0.194 nan 4.420 nan 0.000 0.216 184 P C 1.258 178.511 177.300 -0.079 0.000 1.150 184 P CA 1.580 64.632 63.100 -0.079 0.000 0.837 184 P CB 0.137 31.794 31.700 -0.071 0.000 0.786 185 E N -0.122 120.016 120.200 -0.104 0.000 2.347 185 E HA -0.072 4.229 4.350 -0.081 0.000 0.196 185 E C 1.651 178.290 176.600 0.065 0.000 1.008 185 E CA 1.212 57.610 56.400 -0.003 0.000 0.852 185 E CB -0.896 28.849 29.700 0.075 0.000 0.783 185 E HN 0.168 nan 8.360 nan 0.000 0.505 186 A N 1.596 124.352 122.820 -0.106 0.000 2.123 186 A HA 0.418 4.689 4.320 -0.081 0.000 0.214 186 A C 1.691 179.300 177.584 0.041 0.000 1.152 186 A CA 0.969 52.996 52.037 -0.015 0.000 0.728 186 A CB -0.284 18.571 19.000 -0.241 0.000 0.814 186 A HN 0.586 nan 8.150 nan 0.000 0.464 187 A N -0.639 122.185 122.820 0.007 0.000 2.640 187 A HA -0.137 4.134 4.320 -0.081 0.000 0.300 187 A C 0.468 178.073 177.584 0.035 0.000 1.499 187 A CA 1.094 53.146 52.037 0.025 0.000 0.759 187 A CB -2.633 16.383 19.000 0.026 0.000 1.048 187 A HN 0.612 nan 8.150 nan 0.000 0.450 188 T N 1.894 116.463 114.554 0.024 0.000 2.733 188 T HA 0.501 4.802 4.350 -0.081 0.000 0.294 188 T C -2.345 172.390 174.700 0.059 0.000 0.956 188 T CA -0.890 61.223 62.100 0.020 0.000 0.987 188 T CB 1.083 69.933 68.868 -0.030 0.000 0.920 188 T HN 0.320 nan 8.240 nan 0.000 0.470 189 P HA 0.097 nan 4.420 nan 0.000 0.260 189 P C -0.754 176.603 177.300 0.095 0.000 1.172 189 P CA -0.004 63.153 63.100 0.095 0.000 0.760 189 P CB 0.330 32.065 31.700 0.057 0.000 0.773 190 V N 4.783 124.792 119.914 0.160 0.000 2.667 190 V HA 0.573 4.644 4.120 -0.081 0.000 0.308 190 V C 0.501 176.648 176.094 0.089 0.000 1.048 190 V CA -0.662 61.707 62.300 0.116 0.000 0.928 190 V CB 1.946 33.856 31.823 0.146 0.000 1.004 190 V HN 0.539 nan 8.190 nan 0.000 0.444 191 R N 3.867 124.406 120.500 0.064 0.000 2.670 191 R HA 0.692 4.983 4.340 -0.081 0.000 0.289 191 R C -1.216 175.152 176.300 0.114 0.000 0.965 191 R CA -0.787 55.400 56.100 0.145 0.000 0.899 191 R CB 1.423 31.825 30.300 0.171 0.000 1.173 191 R HN 0.594 nan 8.270 nan 0.000 0.456 192 L N 2.316 123.520 121.223 -0.032 0.000 2.483 192 L HA 0.176 4.468 4.340 -0.081 0.000 0.275 192 L C 0.564 177.353 176.870 -0.134 0.000 1.220 192 L CA -0.423 54.246 54.840 -0.285 0.000 0.833 192 L CB 0.222 41.960 42.059 -0.535 0.000 1.102 192 L HN 0.579 nan 8.230 nan 0.000 0.490 193 M N 1.682 121.066 119.600 -0.359 0.000 2.188 193 M HA 0.270 4.701 4.480 -0.081 0.000 0.357 193 M C -1.404 174.608 176.300 -0.479 0.000 1.204 193 M CA 0.100 55.121 55.300 -0.466 0.000 1.095 193 M CB 0.632 32.892 32.600 -0.566 0.000 1.604 193 M HN 0.231 nan 8.290 nan 0.000 0.464 194 W N 6.636 127.750 121.300 -0.310 0.000 2.429 194 W HA 0.646 5.258 4.660 -0.080 0.000 0.314 194 W C -1.461 174.813 176.519 -0.408 0.000 1.062 194 W CA -0.366 56.825 57.345 -0.257 0.000 1.211 194 W CB 1.048 30.399 29.460 -0.182 0.000 1.305 194 W HN 0.462 nan 8.180 nan 0.000 0.476 195 L N 3.384 124.592 121.223 -0.025 0.000 2.381 195 L HA 0.768 5.060 4.340 -0.081 0.000 0.268 195 L C 0.139 177.101 176.870 0.153 0.000 0.997 195 L CA -1.338 53.461 54.840 -0.067 0.000 0.818 195 L CB 1.737 43.776 42.059 -0.034 0.000 1.310 195 L HN 0.444 nan 8.230 nan 0.000 0.416 196 A N 2.473 125.366 122.820 0.121 0.000 2.309 196 A HA 0.640 4.911 4.320 -0.081 0.000 0.290 196 A C -0.301 177.544 177.584 0.435 0.000 1.206 196 A CA -0.478 51.739 52.037 0.299 0.000 0.850 196 A CB 0.425 19.453 19.000 0.047 0.000 1.118 196 A HN 0.533 nan 8.150 nan 0.000 0.523 197 V N 1.553 121.760 119.914 0.488 0.000 2.417 197 V HA 0.425 4.497 4.120 -0.081 0.000 0.291 197 V C 0.178 176.462 176.094 0.316 0.000 1.024 197 V CA -0.894 61.699 62.300 0.488 0.000 0.861 197 V CB 1.165 33.219 31.823 0.384 0.000 0.985 197 V HN 0.877 nan 8.190 nan 0.000 0.436 198 H N 3.644 122.786 119.070 0.120 0.000 2.764 198 H HA 0.269 4.777 4.556 -0.081 0.000 0.341 198 H C 0.843 176.009 175.328 -0.271 0.000 1.072 198 H CA 0.480 56.318 56.048 -0.349 0.000 1.444 198 H CB 1.562 31.159 29.762 -0.275 0.000 1.458 198 H HN 0.799 nan 8.280 nan 0.000 0.572 199 K N 2.742 122.921 120.400 -0.367 0.000 2.515 199 K HA -0.086 4.186 4.320 -0.081 0.000 0.196 199 K C 0.794 177.394 176.600 -0.000 0.000 1.038 199 K CA 0.637 56.808 56.287 -0.194 0.000 0.967 199 K CB 0.391 32.668 32.500 -0.373 0.000 0.780 199 K HN 0.522 nan 8.250 nan 0.000 0.483 200 D N 0.926 121.441 120.400 0.191 0.000 2.219 200 D HA -0.100 4.491 4.640 -0.081 0.000 0.205 200 D C 0.942 177.270 176.300 0.046 0.000 0.970 200 D CA 1.188 55.246 54.000 0.098 0.000 0.851 200 D CB 0.082 40.889 40.800 0.013 0.000 0.943 200 D HN 0.279 nan 8.370 nan 0.000 0.488 201 N N -0.921 117.666 118.700 -0.189 0.000 2.419 201 N HA 0.221 4.912 4.740 -0.081 0.000 0.216 201 N C 0.014 175.117 175.510 -0.679 0.000 1.118 201 N CA 0.133 52.807 53.050 -0.626 0.000 0.850 201 N CB 0.624 38.214 38.487 -1.495 0.000 1.292 201 N HN -0.034 nan 8.380 nan 0.000 0.467 202 A N 0.735 123.293 122.820 -0.435 0.000 2.310 202 A HA 0.613 4.885 4.320 -0.081 0.000 0.299 202 A C -0.923 176.636 177.584 -0.041 0.000 1.147 202 A CA -0.204 51.664 52.037 -0.283 0.000 0.818 202 A CB 0.026 19.018 19.000 -0.013 0.000 1.096 202 A HN 0.462 nan 8.150 nan 0.000 0.495 203 H N -0.986 118.100 119.070 0.027 0.000 2.961 203 H HA 0.746 5.253 4.556 -0.081 0.000 0.371 203 H C -1.550 173.757 175.328 -0.034 0.000 1.190 203 H CA -1.591 54.485 56.048 0.047 0.000 1.138 203 H CB 0.806 30.592 29.762 0.040 0.000 1.816 203 H HN 0.587 nan 8.280 nan 0.000 0.551 204 F N 0.951 120.853 119.950 -0.080 0.000 2.563 204 F HA 0.762 5.240 4.527 -0.081 0.000 0.316 204 F C -1.083 174.688 175.800 -0.048 0.000 1.076 204 F CA -0.287 57.608 58.000 -0.175 0.000 0.921 204 F CB 2.283 40.939 39.000 -0.573 0.000 1.209 204 F HN 0.720 nan 8.300 nan 0.000 0.462 205 S N 2.710 117.840 115.700 -0.950 0.000 2.564 205 S HA 0.790 5.212 4.470 -0.081 0.000 0.274 205 S C -1.437 172.635 174.600 -0.879 0.000 1.124 205 S CA -0.537 57.261 58.200 -0.669 0.000 0.869 205 S CB 1.383 64.391 63.200 -0.321 0.000 1.105 205 S HN 0.999 nan 8.310 nan 0.000 0.472 206 C N 0.431 119.481 119.300 -0.416 0.000 3.320 206 C HA 0.681 5.093 4.460 -0.081 0.000 0.335 206 C C -0.693 174.257 174.990 -0.067 0.000 1.430 206 C CA -1.363 57.528 59.018 -0.212 0.000 1.271 206 C CB -0.717 26.980 27.740 -0.070 0.000 1.609 206 C HN 0.859 nan 8.230 nan 0.000 0.457 207 L N 2.255 123.468 121.223 -0.017 0.000 2.503 207 L HA 0.160 4.452 4.340 -0.081 0.000 0.287 207 L C 2.050 178.932 176.870 0.019 0.000 1.252 207 L CA 0.742 55.586 54.840 0.007 0.000 0.835 207 L CB 0.345 42.411 42.059 0.011 0.000 1.099 207 L HN 1.073 nan 8.230 nan 0.000 0.516 208 S N -0.092 115.624 115.700 0.026 0.000 2.419 208 S HA -0.176 4.246 4.470 -0.081 0.000 0.235 208 S C 1.008 175.629 174.600 0.035 0.000 1.019 208 S CA 1.115 59.334 58.200 0.032 0.000 0.982 208 S CB -0.355 62.866 63.200 0.037 0.000 0.789 208 S HN 0.862 nan 8.310 nan 0.000 0.490 209 D N 1.291 121.710 120.400 0.033 0.000 2.358 209 D HA 0.217 4.809 4.640 -0.081 0.000 0.224 209 D C 0.640 176.958 176.300 0.030 0.000 1.123 209 D CA -0.286 53.732 54.000 0.030 0.000 0.833 209 D CB -0.307 40.509 40.800 0.027 0.000 0.946 209 D HN 0.742 nan 8.370 nan 0.000 0.505 210 M N -1.249 118.376 119.600 0.041 0.000 2.755 210 M HA 0.569 5.001 4.480 -0.081 0.000 0.273 210 M C -2.043 174.312 176.300 0.091 0.000 1.278 210 M CA -0.915 54.414 55.300 0.049 0.000 0.819 210 M CB 2.693 35.316 32.600 0.039 0.000 1.694 210 M HN -0.195 nan 8.290 nan 0.000 0.460 211 D N -0.378 120.084 120.400 0.103 0.000 2.579 211 D HA 0.185 4.776 4.640 -0.081 0.000 0.257 211 D C -0.152 176.238 176.300 0.149 0.000 1.176 211 D CA -0.576 53.529 54.000 0.175 0.000 0.914 211 D CB 1.125 41.999 40.800 0.123 0.000 1.431 211 D HN 0.834 nan 8.370 nan 0.000 0.454 212 Y N 0.707 120.994 120.300 -0.022 0.000 2.207 212 Y HA -0.207 4.295 4.550 -0.081 0.000 0.287 212 Y C 1.484 177.236 175.900 -0.247 0.000 1.156 212 Y CA 2.187 60.014 58.100 -0.456 0.000 1.182 212 Y CB -0.049 37.954 38.460 -0.761 0.000 0.979 212 Y HN 0.261 nan 8.280 nan 0.000 0.521 213 D N -0.567 119.787 120.400 -0.076 0.000 2.144 213 D HA -0.169 4.423 4.640 -0.081 0.000 0.199 213 D C 2.398 178.598 176.300 -0.167 0.000 0.984 213 D CA 1.726 55.656 54.000 -0.116 0.000 0.834 213 D CB -0.357 40.452 40.800 0.015 0.000 0.955 213 D HN 0.536 nan 8.370 nan 0.000 0.465 214 S N 0.185 115.814 115.700 -0.119 0.000 2.425 214 S HA -0.055 4.366 4.470 -0.081 0.000 0.225 214 S C 2.025 176.531 174.600 -0.158 0.000 1.024 214 S CA 0.070 58.206 58.200 -0.106 0.000 0.951 214 S CB -0.317 62.853 63.200 -0.050 0.000 0.796 214 S HN 0.163 nan 8.310 nan 0.000 0.498 215 L N 1.285 122.378 121.223 -0.216 0.000 1.994 215 L HA 0.079 4.371 4.340 -0.081 0.000 0.208 215 L C 2.473 179.122 176.870 -0.367 0.000 1.071 215 L CA 1.867 56.529 54.840 -0.297 0.000 0.745 215 L CB -0.654 41.190 42.059 -0.357 0.000 0.892 215 L HN 0.192 nan 8.230 nan 0.000 0.431 216 M N -0.926 118.384 119.600 -0.483 0.000 2.213 216 M HA -0.157 4.275 4.480 -0.081 0.000 0.263 216 M C 2.587 178.735 176.300 -0.253 0.000 1.062 216 M CA 1.727 56.784 55.300 -0.405 0.000 1.105 216 M CB -1.547 30.719 32.600 -0.557 0.000 1.385 216 M HN 0.529 nan 8.290 nan 0.000 0.417 217 S N 0.195 115.765 115.700 -0.217 0.000 2.383 217 S HA -0.131 4.290 4.470 -0.081 0.000 0.227 217 S C 1.711 176.233 174.600 -0.129 0.000 1.026 217 S CA 1.253 59.362 58.200 -0.152 0.000 0.981 217 S CB 0.047 63.176 63.200 -0.118 0.000 0.818 217 S HN 0.557 nan 8.310 nan 0.000 0.472 218 E N -0.129 119.994 120.200 -0.128 0.000 2.170 218 E HA -0.010 4.292 4.350 -0.081 0.000 0.191 218 E C 2.128 178.684 176.600 -0.074 0.000 0.981 218 E CA 0.706 57.050 56.400 -0.094 0.000 0.830 218 E CB 0.021 29.670 29.700 -0.085 0.000 0.775 218 E HN 0.448 nan 8.360 nan 0.000 0.470 219 E N 0.474 120.626 120.200 -0.081 0.000 2.075 219 E HA 0.017 4.318 4.350 -0.081 0.000 0.190 219 E C 2.121 178.731 176.600 0.018 0.000 0.969 219 E CA 0.614 57.027 56.400 0.021 0.000 0.815 219 E CB 0.195 29.935 29.700 0.068 0.000 0.776 219 E HN 0.225 nan 8.360 nan 0.000 0.457 220 L N -0.657 120.503 121.223 -0.105 0.000 2.357 220 L HA 0.214 4.505 4.340 -0.081 0.000 0.211 220 L C 1.020 177.751 176.870 -0.231 0.000 1.075 220 L CA 0.479 55.180 54.840 -0.231 0.000 0.830 220 L CB 0.283 42.080 42.059 -0.437 0.000 0.996 220 L HN 0.184 nan 8.230 nan 0.000 0.467 221 G N 0.111 108.799 108.800 -0.188 0.000 2.710 221 G HA2 -0.243 3.668 3.960 -0.081 0.000 0.668 221 G HA3 -0.243 3.668 3.960 -0.081 0.000 0.668 221 G C 0.027 174.815 174.900 -0.187 0.000 1.320 221 G CA -0.078 44.921 45.100 -0.168 0.000 0.860 221 G HN 0.054 nan 8.290 nan 0.000 0.538 222 E N -0.352 119.757 120.200 -0.152 0.000 2.140 222 E HA 0.086 4.387 4.350 -0.081 0.000 0.191 222 E C 2.704 179.207 176.600 -0.163 0.000 0.973 222 E CA 1.741 58.060 56.400 -0.136 0.000 0.829 222 E CB -0.157 29.485 29.700 -0.095 0.000 0.781 222 E HN 0.610 nan 8.360 nan 0.000 0.466 223 S N -0.520 115.076 115.700 -0.174 0.000 2.382 223 S HA -0.130 4.291 4.470 -0.081 0.000 0.228 223 S C 1.962 176.386 174.600 -0.293 0.000 1.027 223 S CA 1.366 59.453 58.200 -0.189 0.000 0.991 223 S CB -0.279 62.824 63.200 -0.162 0.000 0.823 223 S HN 0.356 nan 8.310 nan 0.000 0.469 224 A N 0.743 123.324 122.820 -0.397 0.000 1.872 224 A HA 0.048 4.319 4.320 -0.081 0.000 0.214 224 A C 2.333 179.384 177.584 -0.888 0.000 1.187 224 A CA 1.608 53.222 52.037 -0.705 0.000 0.614 224 A CB -1.077 17.479 19.000 -0.740 0.000 0.826 224 A HN 0.427 nan 8.150 nan 0.000 0.442 225 V N 0.017 119.606 119.914 -0.542 0.000 2.287 225 V HA -0.263 3.809 4.120 -0.081 0.000 0.248 225 V C 2.758 178.755 176.094 -0.161 0.000 1.053 225 V CA 2.563 64.688 62.300 -0.292 0.000 1.027 225 V CB -1.396 30.392 31.823 -0.057 0.000 0.646 225 V HN 0.611 nan 8.190 nan 0.000 0.447 226 T N -0.107 114.356 114.554 -0.153 0.000 2.652 226 T HA -0.232 4.069 4.350 -0.081 0.000 0.267 226 T C 1.602 176.244 174.700 -0.097 0.000 1.039 226 T CA 1.970 64.022 62.100 -0.080 0.000 1.153 226 T CB -0.474 68.342 68.868 -0.087 0.000 0.863 226 T HN 0.504 nan 8.240 nan 0.000 0.428 227 D N 0.269 120.545 120.400 -0.206 0.000 2.218 227 D HA 0.007 4.598 4.640 -0.081 0.000 0.204 227 D C 1.724 177.987 176.300 -0.062 0.000 0.976 227 D CA 0.777 54.677 54.000 -0.167 0.000 0.853 227 D CB -0.381 40.271 40.800 -0.247 0.000 0.939 227 D HN 0.471 nan 8.370 nan 0.000 0.481 228 F N 0.668 120.420 119.950 -0.330 0.000 2.128 228 F HA -0.069 4.409 4.527 -0.081 0.000 0.295 228 F C 2.503 178.178 175.800 -0.208 0.000 1.100 228 F CA 0.437 58.124 58.000 -0.521 0.000 1.260 228 F CB 0.015 38.192 39.000 -1.372 0.000 1.009 228 F HN -0.033 nan 8.300 nan 0.000 0.476 229 A N 0.086 123.039 122.820 0.221 0.000 2.015 229 A HA -0.049 4.222 4.320 -0.081 0.000 0.219 229 A C 2.230 179.888 177.584 0.122 0.000 1.163 229 A CA 1.434 53.646 52.037 0.292 0.000 0.646 229 A CB -0.858 18.310 19.000 0.280 0.000 0.806 229 A HN 0.330 nan 8.150 nan 0.000 0.448 230 A N -0.161 122.698 122.820 0.065 0.000 1.897 230 A HA -0.068 4.203 4.320 -0.081 0.000 0.215 230 A C 2.241 179.834 177.584 0.014 0.000 1.181 230 A CA 1.161 53.214 52.037 0.026 0.000 0.620 230 A CB -0.373 18.628 19.000 0.002 0.000 0.821 230 A HN 0.498 nan 8.150 nan 0.000 0.443 231 R N -0.536 119.973 120.500 0.016 0.000 2.092 231 R HA 0.027 4.319 4.340 -0.081 0.000 0.231 231 R C 2.031 178.314 176.300 -0.029 0.000 1.119 231 R CA 1.100 57.198 56.100 -0.004 0.000 0.970 231 R CB -0.505 29.798 30.300 0.004 0.000 0.864 231 R HN 0.479 nan 8.270 nan 0.000 0.440 232 L N 0.087 121.292 121.223 -0.031 0.000 1.994 232 L HA -0.195 4.096 4.340 -0.081 0.000 0.208 232 L C 2.761 179.591 176.870 -0.067 0.000 1.071 232 L CA 1.482 56.272 54.840 -0.083 0.000 0.745 232 L CB -0.372 41.632 42.059 -0.092 0.000 0.892 232 L HN 0.120 nan 8.230 nan 0.000 0.431 233 R N -0.189 120.293 120.500 -0.030 0.000 2.096 233 R HA -0.196 4.095 4.340 -0.081 0.000 0.235 233 R C 2.381 178.653 176.300 -0.047 0.000 1.127 233 R CA 1.251 57.325 56.100 -0.044 0.000 0.968 233 R CB -0.147 30.152 30.300 -0.003 0.000 0.861 233 R HN 0.248 nan 8.270 nan 0.000 0.440 234 E N 1.131 121.314 120.200 -0.028 0.000 2.077 234 E HA -0.242 4.060 4.350 -0.081 0.000 0.193 234 E C 1.101 177.685 176.600 -0.027 0.000 0.989 234 E CA 1.739 58.126 56.400 -0.022 0.000 0.800 234 E CB 0.011 29.703 29.700 -0.013 0.000 0.746 234 E HN 0.679 nan 8.360 nan 0.000 0.452 235 Q N -0.968 118.812 119.800 -0.033 0.000 2.329 235 Q HA 0.188 4.480 4.340 -0.081 0.000 0.208 235 Q C 0.834 176.814 176.000 -0.034 0.000 0.934 235 Q CA 0.622 56.409 55.803 -0.027 0.000 0.951 235 Q CB 0.049 28.773 28.738 -0.023 0.000 1.017 235 Q HN 0.273 nan 8.270 nan 0.000 0.490 236 G N 0.563 109.327 108.800 -0.060 0.000 2.141 236 G HA2 -0.241 3.671 3.960 -0.081 0.000 0.242 236 G HA3 -0.241 3.671 3.960 -0.081 0.000 0.242 236 G C -0.134 174.674 174.900 -0.153 0.000 0.982 236 G CA 0.161 45.210 45.100 -0.085 0.000 0.662 236 G HN 0.332 nan 8.290 nan 0.000 0.527 237 L N 0.101 121.234 121.223 -0.150 0.000 2.376 237 L HA 0.628 4.919 4.340 -0.081 0.000 0.267 237 L C 0.366 177.089 176.870 -0.246 0.000 1.035 237 L CA -1.294 53.473 54.840 -0.122 0.000 0.800 237 L CB 1.022 43.051 42.059 -0.050 0.000 1.290 237 L HN 0.090 nan 8.230 nan 0.000 0.462 238 H N 0.722 119.911 119.070 0.198 0.000 2.718 238 H HA 0.190 4.698 4.556 -0.081 0.000 0.295 238 H C -1.918 173.542 175.328 0.219 0.000 1.051 238 H CA -1.735 54.407 56.048 0.158 0.000 1.260 238 H CB 1.478 31.310 29.762 0.117 0.000 1.403 238 H HN 0.276 nan 8.280 nan 0.000 0.488 239 P HA -0.166 nan 4.420 nan 0.000 0.220 239 P C 1.448 178.799 177.300 0.085 0.000 1.144 239 P CA 1.246 64.450 63.100 0.174 0.000 0.800 239 P CB 0.291 32.081 31.700 0.150 0.000 0.772 240 A N -0.396 122.463 122.820 0.066 0.000 2.019 240 A HA -0.172 4.100 4.320 -0.081 0.000 0.219 240 A C 1.717 179.175 177.584 -0.209 0.000 1.164 240 A CA 1.625 53.623 52.037 -0.066 0.000 0.644 240 A CB -0.961 18.016 19.000 -0.038 0.000 0.805 240 A HN 0.090 nan 8.150 nan 0.000 0.449 241 D N -1.910 118.359 120.400 -0.218 0.000 2.325 241 D HA 0.205 4.797 4.640 -0.081 0.000 0.225 241 D C -0.905 174.772 176.300 -1.038 0.000 1.096 241 D CA 0.436 54.038 54.000 -0.664 0.000 0.844 241 D CB 0.041 40.348 40.800 -0.822 0.000 0.925 241 D HN 0.502 nan 8.370 nan 0.000 0.513 242 Y N -0.734 119.246 120.300 -0.534 0.000 2.477 242 Y HA 0.332 4.833 4.550 -0.081 0.000 0.347 242 Y C -0.337 175.140 175.900 -0.705 0.000 0.981 242 Y CA -1.147 56.658 58.100 -0.492 0.000 1.033 242 Y CB 1.206 39.514 38.460 -0.254 0.000 1.245 242 Y HN -0.229 nan 8.280 nan 0.000 0.455 243 Y N 1.250 121.399 120.300 -0.251 0.000 2.488 243 Y HA 0.539 5.040 4.550 -0.080 0.000 0.325 243 Y C -0.779 175.050 175.900 -0.119 0.000 1.204 243 Y CA -1.411 56.461 58.100 -0.380 0.000 1.229 243 Y CB 0.821 39.102 38.460 -0.298 0.000 1.274 243 Y HN 0.324 nan 8.280 nan 0.000 0.493 244 F N 2.315 122.607 119.950 0.570 0.000 2.420 244 F HA 0.574 5.052 4.527 -0.081 0.000 0.342 244 F C 0.014 176.212 175.800 0.663 0.000 1.113 244 F CA -1.284 57.023 58.000 0.512 0.000 1.059 244 F CB 1.282 40.567 39.000 0.475 0.000 1.128 244 F HN 0.198 nan 8.300 nan 0.000 0.475 245 M N 6.344 126.378 119.600 0.723 0.000 2.326 245 M HA 0.476 4.907 4.480 -0.081 0.000 0.292 245 M C -2.931 173.366 176.300 -0.004 0.000 1.081 245 M CA -1.938 53.609 55.300 0.413 0.000 0.919 245 M CB 2.819 35.557 32.600 0.230 0.000 1.634 245 M HN 0.218 nan 8.290 nan 0.000 0.451 246 P HA 0.580 nan 4.420 nan 0.000 0.281 246 P C -1.741 175.300 177.300 -0.432 0.000 1.249 246 P CA -0.354 62.154 63.100 -0.987 0.000 0.810 246 P CB 1.424 32.415 31.700 -1.182 0.000 1.008 247 A N 1.085 123.648 122.820 -0.428 0.000 2.572 247 A HA 0.446 4.718 4.320 -0.081 0.000 0.295 247 A C -0.900 176.566 177.584 -0.197 0.000 1.072 247 A CA -0.605 51.309 52.037 -0.205 0.000 0.691 247 A CB 0.806 19.703 19.000 -0.173 0.000 1.291 247 A HN 0.681 nan 8.150 nan 0.000 0.404 248 H N 1.938 120.935 119.070 -0.122 0.000 2.886 248 H HA 0.153 4.661 4.556 -0.081 0.000 0.329 248 H C -1.788 173.524 175.328 -0.027 0.000 1.044 248 H CA -0.940 55.078 56.048 -0.051 0.000 1.456 248 H CB 1.346 31.163 29.762 0.091 0.000 1.464 248 H HN 0.246 nan 8.280 nan 0.000 0.573 249 P HA -0.164 nan 4.420 nan 0.000 0.216 249 P C 1.476 179.059 177.300 0.471 0.000 1.150 249 P CA 1.330 64.592 63.100 0.271 0.000 0.843 249 P CB -0.161 31.839 31.700 0.500 0.000 0.787 250 W N 0.567 122.038 121.300 0.283 0.000 2.363 250 W HA -0.197 4.415 4.660 -0.080 0.000 0.296 250 W C 2.492 179.072 176.519 0.101 0.000 1.212 250 W CA 1.382 58.812 57.345 0.141 0.000 1.260 250 W CB -0.543 28.804 29.460 -0.188 0.000 1.131 250 W HN -0.109 nan 8.180 nan 0.000 0.530 251 Q N -0.059 119.987 119.800 0.410 0.000 2.119 251 Q HA -0.237 4.054 4.340 -0.081 0.000 0.201 251 Q C 2.166 178.114 176.000 -0.087 0.000 0.972 251 Q CA 2.295 58.209 55.803 0.186 0.000 0.847 251 Q CB -1.097 27.716 28.738 0.125 0.000 0.903 251 Q HN 0.611 nan 8.270 nan 0.000 0.433 252 W N -0.368 120.757 121.300 -0.292 0.000 2.378 252 W HA -0.215 4.397 4.660 -0.081 0.000 0.313 252 W C 1.049 177.301 176.519 -0.445 0.000 1.197 252 W CA 1.165 58.220 57.345 -0.483 0.000 1.304 252 W CB -0.425 28.646 29.460 -0.648 0.000 1.148 252 W HN 0.210 nan 8.180 nan 0.000 0.494 253 F N 1.177 120.880 119.950 -0.413 0.000 2.293 253 F HA -0.127 4.352 4.527 -0.081 0.000 0.300 253 F C 2.241 177.697 175.800 -0.573 0.000 1.086 253 F CA 1.385 59.061 58.000 -0.541 0.000 1.375 253 F CB -0.592 38.254 39.000 -0.258 0.000 1.045 253 F HN -0.061 nan 8.300 nan 0.000 0.516 254 N N -0.960 117.425 118.700 -0.526 0.000 2.294 254 N HA 0.029 4.720 4.740 -0.081 0.000 0.186 254 N C 1.314 176.580 175.510 -0.407 0.000 1.107 254 N CA 0.421 53.078 53.050 -0.656 0.000 0.884 254 N CB 0.491 38.072 38.487 -1.511 0.000 1.030 254 N HN 0.256 nan 8.380 nan 0.000 0.482 255 K N 0.394 120.600 120.400 -0.323 0.000 2.638 255 K HA 0.278 4.549 4.320 -0.081 0.000 0.207 255 K C 1.949 178.495 176.600 -0.090 0.000 1.429 255 K CA -0.015 56.208 56.287 -0.106 0.000 0.957 255 K CB -0.062 32.438 32.500 0.001 0.000 1.733 255 K HN -0.069 nan 8.250 nan 0.000 0.474 256 L N 2.443 123.479 121.223 -0.312 0.000 2.093 256 L HA -0.101 4.191 4.340 -0.081 0.000 0.208 256 L C 2.420 179.096 176.870 -0.323 0.000 1.085 256 L CA 1.698 56.287 54.840 -0.417 0.000 0.755 256 L CB -0.644 41.054 42.059 -0.601 0.000 0.904 256 L HN 0.205 nan 8.230 nan 0.000 0.435 257 S N -0.826 114.414 115.700 -0.766 0.000 2.489 257 S HA 0.043 4.465 4.470 -0.081 0.000 0.228 257 S C 1.621 175.989 174.600 -0.387 0.000 0.995 257 S CA 0.385 58.036 58.200 -0.916 0.000 0.934 257 S CB -0.086 62.175 63.200 -1.565 0.000 0.771 257 S HN 0.357 nan 8.310 nan 0.000 0.522 258 L N 0.241 121.318 121.223 -0.243 0.000 2.670 258 L HA 0.453 4.745 4.340 -0.081 0.000 0.177 258 L C 2.896 179.754 176.870 -0.021 0.000 1.181 258 L CA 0.653 55.419 54.840 -0.122 0.000 0.856 258 L CB -0.909 41.076 42.059 -0.123 0.000 1.205 258 L HN 0.311 nan 8.230 nan 0.000 0.506 259 A N -0.399 122.468 122.820 0.078 0.000 2.067 259 A HA -0.074 4.197 4.320 -0.081 0.000 0.219 259 A C 1.521 179.132 177.584 0.044 0.000 1.158 259 A CA 1.243 53.347 52.037 0.113 0.000 0.661 259 A CB -0.492 18.675 19.000 0.279 0.000 0.801 259 A HN 0.365 nan 8.150 nan 0.000 0.452 260 F N -0.523 119.428 119.950 0.002 0.000 2.660 260 F HA 0.393 4.871 4.527 -0.081 0.000 0.297 260 F C 2.065 177.885 175.800 0.034 0.000 1.132 260 F CA -0.255 57.793 58.000 0.080 0.000 1.372 260 F CB -0.323 38.722 39.000 0.075 0.000 1.003 260 F HN 0.238 nan 8.300 nan 0.000 0.524 261 A N 1.473 124.328 122.820 0.058 0.000 1.892 261 A HA -0.176 4.096 4.320 -0.081 0.000 0.218 261 A C 0.022 177.607 177.584 0.002 0.000 1.188 261 A CA 1.731 53.771 52.037 0.006 0.000 0.631 261 A CB -1.884 17.081 19.000 -0.059 0.000 0.822 261 A HN 0.208 nan 8.150 nan 0.000 0.447 262 P HA -0.192 nan 4.420 nan 0.000 0.216 262 P C 0.955 178.245 177.300 -0.016 0.000 1.153 262 P CA 1.442 64.445 63.100 -0.162 0.000 0.858 262 P CB -0.312 31.122 31.700 -0.445 0.000 0.789 263 Y N -0.369 120.066 120.300 0.226 0.000 2.263 263 Y HA -0.096 4.406 4.550 -0.081 0.000 0.292 263 Y C 2.654 178.711 175.900 0.261 0.000 1.130 263 Y CA 0.511 58.798 58.100 0.312 0.000 1.179 263 Y CB -1.566 37.170 38.460 0.460 0.000 0.998 263 Y HN -0.259 nan 8.280 nan 0.000 0.532 264 V N -0.244 119.881 119.914 0.353 0.000 2.295 264 V HA -0.314 3.757 4.120 -0.081 0.000 0.246 264 V C 2.517 178.738 176.094 0.212 0.000 1.049 264 V CA 1.804 64.271 62.300 0.278 0.000 1.024 264 V CB -1.348 30.614 31.823 0.233 0.000 0.648 264 V HN 0.430 nan 8.190 nan 0.000 0.447 265 A N -0.997 121.915 122.820 0.154 0.000 1.972 265 A HA -0.194 4.078 4.320 -0.081 0.000 0.219 265 A C 2.061 179.721 177.584 0.127 0.000 1.169 265 A CA 1.305 53.407 52.037 0.109 0.000 0.635 265 A CB -0.316 18.718 19.000 0.057 0.000 0.810 265 A HN 0.529 nan 8.150 nan 0.000 0.446 266 Q N -1.097 118.801 119.800 0.164 0.000 2.403 266 Q HA 0.073 4.365 4.340 -0.081 0.000 0.203 266 Q C -0.171 175.959 176.000 0.216 0.000 0.932 266 Q CA 0.156 56.060 55.803 0.169 0.000 0.945 266 Q CB 0.193 29.034 28.738 0.172 0.000 1.045 266 Q HN 0.642 nan 8.270 nan 0.000 0.511 267 R N -0.126 120.528 120.500 0.257 0.000 3.774 267 R HA -0.136 4.156 4.340 -0.081 0.000 0.320 267 R C 0.575 177.146 176.300 0.452 0.000 1.175 267 R CA 0.479 56.764 56.100 0.309 0.000 0.849 267 R CB -1.463 29.001 30.300 0.273 0.000 1.365 267 R HN 0.152 nan 8.270 nan 0.000 0.502 268 K N 0.608 121.280 120.400 0.454 0.000 2.228 268 K HA 0.197 4.469 4.320 -0.081 0.000 0.202 268 K C 1.182 178.164 176.600 0.636 0.000 1.051 268 K CA 0.880 57.487 56.287 0.535 0.000 0.960 268 K CB 0.355 33.196 32.500 0.568 0.000 0.743 268 K HN 0.361 nan 8.250 nan 0.000 0.458 269 I N 1.284 122.150 120.570 0.494 0.000 2.436 269 I HA 0.187 4.309 4.170 -0.081 0.000 0.289 269 I C -0.875 175.394 176.117 0.253 0.000 1.010 269 I CA -0.977 60.541 61.300 0.362 0.000 1.098 269 I CB 2.333 40.478 38.000 0.243 0.000 1.266 269 I HN -0.394 nan 8.210 nan 0.000 0.434 270 V N 5.192 125.192 119.914 0.144 0.000 2.443 270 V HA 0.182 4.253 4.120 -0.081 0.000 0.293 270 V C -0.139 175.850 176.094 -0.174 0.000 1.021 270 V CA -0.746 61.553 62.300 -0.002 0.000 0.848 270 V CB 1.824 33.605 31.823 -0.070 0.000 0.998 270 V HN 0.894 nan 8.190 nan 0.000 0.424 271 C N 6.393 125.518 119.300 -0.291 0.000 2.619 271 C HA 0.326 4.737 4.460 -0.081 0.000 0.389 271 C C 1.616 176.379 174.990 -0.379 0.000 1.314 271 C CA -0.081 58.597 59.018 -0.566 0.000 1.678 271 C CB -1.412 25.869 27.740 -0.765 0.000 2.398 271 C HN 0.935 nan 8.230 nan 0.000 0.582 272 L N 5.602 126.580 121.223 -0.408 0.000 2.446 272 L HA 0.313 4.604 4.340 -0.081 0.000 0.219 272 L C 1.552 178.286 176.870 -0.227 0.000 1.116 272 L CA 0.916 55.534 54.840 -0.371 0.000 0.844 272 L CB -0.782 40.821 42.059 -0.759 0.000 0.970 272 L HN 1.075 nan 8.230 nan 0.000 0.457 273 G N -1.257 107.370 108.800 -0.289 0.000 2.549 273 G HA2 -0.231 3.681 3.960 -0.081 0.000 0.404 273 G HA3 -0.231 3.681 3.960 -0.081 0.000 0.404 273 G C -0.859 173.976 174.900 -0.107 0.000 1.292 273 G CA -0.885 44.089 45.100 -0.211 0.000 0.935 273 G HN -0.071 nan 8.290 nan 0.000 0.512 274 Y N 1.064 121.414 120.300 0.085 0.000 2.497 274 Y HA 0.406 4.907 4.550 -0.081 0.000 0.334 274 Y C 1.699 177.755 175.900 0.260 0.000 1.199 274 Y CA 0.951 59.143 58.100 0.154 0.000 1.425 274 Y CB 0.764 39.296 38.460 0.119 0.000 1.291 274 Y HN 0.881 nan 8.280 nan 0.000 0.562 275 G N 1.783 110.932 108.800 0.581 0.000 2.634 275 G HA2 0.086 3.997 3.960 -0.081 0.000 0.255 275 G HA3 0.086 3.997 3.960 -0.081 0.000 0.255 275 G C 0.299 175.367 174.900 0.281 0.000 1.205 275 G CA -0.536 44.842 45.100 0.464 0.000 0.884 275 G HN 0.845 nan 8.290 nan 0.000 0.549 276 E N -0.216 120.072 120.200 0.147 0.000 2.318 276 E HA 0.007 4.308 4.350 -0.081 0.000 0.193 276 E C 0.337 176.983 176.600 0.077 0.000 0.998 276 E CA 0.375 56.822 56.400 0.079 0.000 0.859 276 E CB 0.411 30.112 29.700 0.002 0.000 0.812 276 E HN 0.587 nan 8.360 nan 0.000 0.492 277 E N 1.723 121.993 120.200 0.117 0.000 2.301 277 E HA 0.181 4.483 4.350 -0.081 0.000 0.275 277 E C -0.335 176.314 176.600 0.081 0.000 1.030 277 E CA -0.135 56.292 56.400 0.044 0.000 0.852 277 E CB 1.068 30.759 29.700 -0.014 0.000 1.060 277 E HN 0.069 nan 8.360 nan 0.000 0.401 278 Q N 1.551 121.321 119.800 -0.050 0.000 2.235 278 Q HA 0.402 4.693 4.340 -0.081 0.000 0.256 278 Q C -1.224 174.712 176.000 -0.108 0.000 0.951 278 Q CA -0.547 55.274 55.803 0.030 0.000 0.890 278 Q CB 1.256 30.009 28.738 0.026 0.000 1.279 278 Q HN 0.437 nan 8.270 nan 0.000 0.444 279 Y N 0.108 120.452 120.300 0.073 0.000 2.602 279 Y HA 0.507 5.009 4.550 -0.081 0.000 0.342 279 Y C -0.557 175.500 175.900 0.261 0.000 1.029 279 Y CA -0.928 57.276 58.100 0.172 0.000 1.080 279 Y CB 1.397 39.968 38.460 0.185 0.000 1.284 279 Y HN 0.385 nan 8.280 nan 0.000 0.485 280 L N 2.089 123.611 121.223 0.498 0.000 2.313 280 L HA 0.688 4.980 4.340 -0.081 0.000 0.283 280 L C -0.095 177.003 176.870 0.380 0.000 1.013 280 L CA -1.152 53.910 54.840 0.369 0.000 0.816 280 L CB 1.468 43.664 42.059 0.229 0.000 1.236 280 L HN 0.816 nan 8.230 nan 0.000 0.419 281 A N 3.987 126.969 122.820 0.270 0.000 2.511 281 A HA 0.256 4.527 4.320 -0.081 0.000 0.242 281 A C 0.114 177.648 177.584 -0.083 0.000 1.069 281 A CA -0.227 51.757 52.037 -0.089 0.000 0.763 281 A CB 0.221 19.193 19.000 -0.046 0.000 1.001 281 A HN 0.687 nan 8.150 nan 0.000 0.498 282 Q N 0.632 120.333 119.800 -0.165 0.000 2.189 282 Q HA 0.158 4.450 4.340 -0.081 0.000 0.193 282 Q C 0.865 176.792 176.000 -0.122 0.000 1.034 282 Q CA -0.614 55.124 55.803 -0.108 0.000 1.062 282 Q CB 0.162 28.847 28.738 -0.088 0.000 1.118 282 Q HN 0.792 nan 8.270 nan 0.000 0.569 283 Q N 0.372 120.113 119.800 -0.099 0.000 2.364 283 Q HA -0.082 4.210 4.340 -0.081 0.000 0.209 283 Q C 1.572 177.518 176.000 -0.089 0.000 0.977 283 Q CA 1.222 56.977 55.803 -0.080 0.000 0.885 283 Q CB -0.067 28.638 28.738 -0.055 0.000 0.941 283 Q HN 0.685 nan 8.270 nan 0.000 0.464 284 S N -0.906 114.727 115.700 -0.112 0.000 2.593 284 S HA 0.069 4.491 4.470 -0.081 0.000 0.217 284 S C 1.361 175.862 174.600 -0.164 0.000 0.966 284 S CA 0.366 58.492 58.200 -0.123 0.000 0.914 284 S CB -0.170 62.962 63.200 -0.114 0.000 0.776 284 S HN 0.434 nan 8.310 nan 0.000 0.523 285 I N -0.294 120.170 120.570 -0.177 0.000 4.124 285 I HA -0.407 3.714 4.170 -0.081 0.000 0.108 285 I C 1.585 177.546 176.117 -0.259 0.000 0.470 285 I CA 2.031 63.234 61.300 -0.161 0.000 1.213 285 I CB -1.210 36.715 38.000 -0.124 0.000 1.074 285 I HN 0.592 nan 8.210 nan 0.000 0.185 286 R N 0.965 121.300 120.500 -0.274 0.000 2.472 286 R HA 0.358 4.649 4.340 -0.081 0.000 0.279 286 R C -0.151 175.954 176.300 -0.326 0.000 0.953 286 R CA 0.164 56.136 56.100 -0.213 0.000 1.088 286 R CB 0.447 30.700 30.300 -0.079 0.000 1.197 286 R HN 0.196 nan 8.270 nan 0.000 0.536 287 T N 1.236 115.522 114.554 -0.446 0.000 2.824 287 T HA 0.499 4.801 4.350 -0.081 0.000 0.280 287 T C -1.115 173.348 174.700 -0.395 0.000 0.995 287 T CA -0.218 61.717 62.100 -0.275 0.000 1.009 287 T CB 1.053 69.823 68.868 -0.164 0.000 0.955 287 T HN 0.024 nan 8.240 nan 0.000 0.452 288 F N 1.930 121.979 119.950 0.165 0.000 2.507 288 F HA 0.564 5.043 4.527 -0.080 0.000 0.325 288 F C -0.385 175.752 175.800 0.562 0.000 1.116 288 F CA -1.327 56.841 58.000 0.279 0.000 0.930 288 F CB 1.367 40.382 39.000 0.025 0.000 1.146 288 F HN 0.513 nan 8.300 nan 0.000 0.447 289 F N 3.831 124.121 119.950 0.567 0.000 2.410 289 F HA 0.383 4.862 4.527 -0.080 0.000 0.349 289 F C 0.260 176.208 175.800 0.248 0.000 1.117 289 F CA -0.654 57.563 58.000 0.362 0.000 1.104 289 F CB 0.572 39.714 39.000 0.235 0.000 1.122 289 F HN 0.368 nan 8.300 nan 0.000 0.483 290 N N 7.031 125.389 118.700 -0.571 0.000 2.406 290 N HA 0.050 4.742 4.740 -0.081 0.000 0.265 290 N C 0.833 175.995 175.510 -0.580 0.000 1.203 290 N CA 0.111 52.688 53.050 -0.789 0.000 0.945 290 N CB 0.411 38.462 38.487 -0.726 0.000 1.165 290 N HN 0.817 nan 8.380 nan 0.000 0.485 291 I N 0.179 120.611 120.570 -0.229 0.000 3.860 291 I HA 0.138 4.259 4.170 -0.081 0.000 0.319 291 I C 1.061 177.135 176.117 -0.071 0.000 1.279 291 I CA -0.008 61.294 61.300 0.003 0.000 1.220 291 I CB 0.252 38.327 38.000 0.124 0.000 1.027 291 I HN 0.143 nan 8.210 nan 0.000 0.428 292 S N 0.430 116.025 115.700 -0.175 0.000 2.439 292 S HA 0.255 4.677 4.470 -0.081 0.000 0.224 292 S C 0.823 175.349 174.600 -0.123 0.000 1.029 292 S CA 0.293 58.416 58.200 -0.129 0.000 0.946 292 S CB 0.085 63.201 63.200 -0.140 0.000 0.797 292 S HN 0.309 nan 8.310 nan 0.000 0.504 293 R N 1.516 121.909 120.500 -0.177 0.000 2.670 293 R HA 0.436 4.727 4.340 -0.081 0.000 0.289 293 R C -3.043 173.168 176.300 -0.149 0.000 0.965 293 R CA -2.380 53.635 56.100 -0.141 0.000 0.899 293 R CB 0.869 31.087 30.300 -0.137 0.000 1.173 293 R HN 0.098 nan 8.270 nan 0.000 0.456 294 P HA 0.133 nan 4.420 nan 0.000 0.281 294 P C 0.466 177.711 177.300 -0.092 0.000 1.252 294 P CA 0.176 63.231 63.100 -0.075 0.000 0.778 294 P CB 0.862 32.539 31.700 -0.038 0.000 0.895 295 G N 1.960 110.697 108.800 -0.104 0.000 2.184 295 G HA2 -0.212 3.699 3.960 -0.081 0.000 0.264 295 G HA3 -0.212 3.699 3.960 -0.081 0.000 0.264 295 G C 0.326 175.154 174.900 -0.119 0.000 0.975 295 G CA -0.068 44.975 45.100 -0.095 0.000 0.642 295 G HN 0.540 nan 8.290 nan 0.000 0.536 296 K N 0.602 120.903 120.400 -0.166 0.000 2.219 296 K HA 0.354 4.626 4.320 -0.081 0.000 0.258 296 K C 1.140 177.658 176.600 -0.135 0.000 1.008 296 K CA -0.287 55.929 56.287 -0.118 0.000 0.928 296 K CB 0.530 32.960 32.500 -0.116 0.000 0.983 296 K HN 0.446 nan 8.250 nan 0.000 0.484 297 R N 0.849 121.366 120.500 0.029 0.000 2.615 297 R HA 0.137 4.429 4.340 -0.081 0.000 0.270 297 R C -0.107 176.276 176.300 0.139 0.000 1.081 297 R CA -0.429 55.729 56.100 0.096 0.000 1.154 297 R CB 0.138 30.616 30.300 0.295 0.000 1.063 297 R HN 0.364 nan 8.270 nan 0.000 0.519 298 Y N 0.110 120.533 120.300 0.206 0.000 2.578 298 Y HA 0.055 4.556 4.550 -0.081 0.000 0.339 298 Y C 0.510 176.510 175.900 0.166 0.000 1.231 298 Y CA 0.082 58.314 58.100 0.221 0.000 1.461 298 Y CB 0.568 39.137 38.460 0.182 0.000 1.323 298 Y HN 0.135 nan 8.280 nan 0.000 0.590 299 V N 3.900 123.972 119.914 0.263 0.000 2.409 299 V HA 0.317 4.388 4.120 -0.081 0.000 0.291 299 V C -0.385 175.700 176.094 -0.015 0.000 1.020 299 V CA -1.389 60.857 62.300 -0.090 0.000 0.848 299 V CB 1.516 33.167 31.823 -0.288 0.000 0.990 299 V HN 0.605 nan 8.190 nan 0.000 0.430 300 K N 3.567 123.879 120.400 -0.146 0.000 2.339 300 K HA 0.639 4.910 4.320 -0.081 0.000 0.264 300 K C -0.153 176.382 176.600 -0.108 0.000 0.986 300 K CA -0.306 55.935 56.287 -0.076 0.000 0.866 300 K CB 1.414 33.871 32.500 -0.070 0.000 1.103 300 K HN 0.889 nan 8.250 nan 0.000 0.441 301 T N -0.225 114.326 114.554 -0.004 0.000 2.940 301 T HA 0.372 4.673 4.350 -0.081 0.000 0.288 301 T C 0.047 174.771 174.700 0.040 0.000 1.033 301 T CA -0.914 61.193 62.100 0.011 0.000 1.033 301 T CB 1.402 70.317 68.868 0.078 0.000 1.079 301 T HN 0.478 nan 8.240 nan 0.000 0.496 302 S N 1.347 117.082 115.700 0.058 0.000 2.549 302 S HA 0.545 4.967 4.470 -0.081 0.000 0.279 302 S C -0.510 174.112 174.600 0.037 0.000 1.321 302 S CA -0.868 57.365 58.200 0.055 0.000 1.054 302 S CB 0.361 63.624 63.200 0.106 0.000 0.899 302 S HN 0.882 nan 8.310 nan 0.000 0.497 303 L N 2.514 123.719 121.223 -0.030 0.000 2.482 303 L HA 0.474 4.766 4.340 -0.081 0.000 0.269 303 L C -0.359 176.409 176.870 -0.169 0.000 0.967 303 L CA -0.065 54.699 54.840 -0.127 0.000 0.851 303 L CB 2.052 43.929 42.059 -0.304 0.000 1.242 303 L HN 0.765 nan 8.230 nan 0.000 0.404 304 S N 6.226 121.920 115.700 -0.010 0.000 3.697 304 S HA 0.406 4.828 4.470 -0.081 0.000 0.207 304 S C 0.200 174.656 174.600 -0.241 0.000 1.459 304 S CA -0.397 57.865 58.200 0.104 0.000 1.122 304 S CB -1.180 62.240 63.200 0.367 0.000 1.311 304 S HN 0.552 nan 8.310 nan 0.000 0.487 305 I N -1.707 118.395 120.570 -0.781 0.000 2.982 305 I HA 0.700 4.821 4.170 -0.081 0.000 0.312 305 I C -0.655 174.646 176.117 -1.359 0.000 1.041 305 I CA -1.481 59.211 61.300 -1.015 0.000 1.053 305 I CB 1.100 38.385 38.000 -1.191 0.000 1.248 305 I HN 0.039 nan 8.210 nan 0.000 0.471 306 L N 3.482 124.096 121.223 -1.015 0.000 2.262 306 L HA 0.512 4.804 4.340 -0.081 0.000 0.288 306 L C -1.112 175.459 176.870 -0.498 0.000 1.035 306 L CA 0.291 54.656 54.840 -0.791 0.000 0.820 306 L CB 0.253 42.097 42.059 -0.358 0.000 1.204 306 L HN 0.726 nan 8.230 nan 0.000 0.424 307 N N 5.243 123.679 118.700 -0.440 0.000 2.549 307 N HA 0.569 5.261 4.740 -0.081 0.000 0.281 307 N C 0.109 175.442 175.510 -0.296 0.000 1.084 307 N CA -0.201 52.650 53.050 -0.332 0.000 0.862 307 N CB 0.816 39.097 38.487 -0.342 0.000 1.333 307 N HN 0.765 nan 8.380 nan 0.000 0.523 308 M N -0.467 118.966 119.600 -0.279 0.000 7.319 308 M HA -0.276 4.156 4.480 -0.081 0.000 0.271 308 M C 0.881 177.035 176.300 -0.244 0.000 0.480 308 M CA 2.198 57.280 55.300 -0.364 0.000 1.311 308 M CB -1.642 30.570 32.600 -0.645 0.000 0.421 308 M HN 0.528 nan 8.290 nan 0.000 0.369 309 G N -0.674 107.986 108.800 -0.235 0.000 2.547 309 G HA2 0.495 4.406 3.960 -0.081 0.000 0.291 309 G HA3 0.495 4.406 3.960 -0.081 0.000 0.291 309 G C -1.378 173.475 174.900 -0.078 0.000 1.211 309 G CA -0.531 44.510 45.100 -0.099 0.000 0.950 309 G HN 0.376 nan 8.290 nan 0.000 0.504 310 F N 1.538 121.419 119.950 -0.115 0.000 2.438 310 F HA 0.359 4.837 4.527 -0.081 0.000 0.360 310 F C 1.304 177.024 175.800 -0.133 0.000 1.118 310 F CA -0.675 57.247 58.000 -0.129 0.000 1.164 310 F CB 0.484 39.415 39.000 -0.115 0.000 1.131 310 F HN 0.182 nan 8.300 nan 0.000 0.527 311 M N 5.988 125.424 119.600 -0.273 0.000 2.243 311 M HA 0.040 4.472 4.480 -0.081 0.000 0.309 311 M C 0.608 176.914 176.300 0.011 0.000 1.050 311 M CA 1.100 56.298 55.300 -0.169 0.000 1.139 311 M CB 0.502 32.914 32.600 -0.313 0.000 1.457 311 M HN 0.696 nan 8.290 nan 0.000 0.440 312 R N 0.164 120.662 120.500 -0.004 0.000 2.845 312 R HA 0.861 5.152 4.340 -0.081 0.000 0.112 312 R C -0.154 176.166 176.300 0.034 0.000 1.012 312 R CA -0.701 55.424 56.100 0.042 0.000 0.744 312 R CB 0.712 31.033 30.300 0.035 0.000 0.926 312 R HN 0.872 nan 8.270 nan 0.000 0.376 313 G N 0.082 108.909 108.800 0.045 0.000 2.358 313 G HA2 0.187 4.098 3.960 -0.081 0.000 0.301 313 G HA3 0.187 4.098 3.960 -0.081 0.000 0.301 313 G C -1.408 173.547 174.900 0.090 0.000 1.539 313 G CA -1.099 44.038 45.100 0.061 0.000 0.893 313 G HN 0.241 nan 8.290 nan 0.000 0.636 314 L N 1.933 123.217 121.223 0.101 0.000 2.660 314 L HA 0.215 4.507 4.340 -0.081 0.000 0.272 314 L C 1.635 178.634 176.870 0.215 0.000 1.194 314 L CA 0.109 55.044 54.840 0.160 0.000 0.945 314 L CB 0.086 42.236 42.059 0.152 0.000 1.212 314 L HN 0.761 nan 8.230 nan 0.000 0.490 315 S N 3.736 119.614 115.700 0.295 0.000 2.589 315 S HA 0.208 4.629 4.470 -0.081 0.000 0.265 315 S C -1.601 173.168 174.600 0.282 0.000 1.342 315 S CA -1.171 57.206 58.200 0.294 0.000 1.005 315 S CB 0.971 64.382 63.200 0.352 0.000 0.909 315 S HN 0.402 nan 8.310 nan 0.000 0.555 316 P HA -0.184 nan 4.420 nan 0.000 0.216 316 P C 1.219 178.626 177.300 0.178 0.000 1.154 316 P CA 1.536 64.777 63.100 0.235 0.000 0.865 316 P CB -0.231 31.598 31.700 0.215 0.000 0.789 317 Y N -1.003 119.310 120.300 0.021 0.000 2.114 317 Y HA -0.259 4.243 4.550 -0.081 0.000 0.284 317 Y C 2.166 177.962 175.900 -0.172 0.000 1.143 317 Y CA 1.658 59.674 58.100 -0.141 0.000 1.135 317 Y CB -1.138 37.142 38.460 -0.300 0.000 0.980 317 Y HN -0.061 nan 8.280 nan 0.000 0.499 318 Y N -0.568 119.747 120.300 0.026 0.000 2.439 318 Y HA -0.171 4.331 4.550 -0.080 0.000 0.292 318 Y C 2.468 178.326 175.900 -0.070 0.000 1.130 318 Y CA 1.047 59.103 58.100 -0.074 0.000 1.254 318 Y CB -0.360 38.164 38.460 0.106 0.000 1.000 318 Y HN 0.157 nan 8.280 nan 0.000 0.554 319 M N -0.678 119.005 119.600 0.138 0.000 2.144 319 M HA -0.268 4.163 4.480 -0.081 0.000 0.260 319 M C 2.320 178.627 176.300 0.012 0.000 1.067 319 M CA 2.032 57.414 55.300 0.138 0.000 1.095 319 M CB -0.284 32.504 32.600 0.313 0.000 1.365 319 M HN 0.353 nan 8.290 nan 0.000 0.406 320 A N -0.885 121.853 122.820 -0.137 0.000 2.014 320 A HA 0.246 4.518 4.320 -0.081 0.000 0.210 320 A C 2.152 179.563 177.584 -0.288 0.000 1.188 320 A CA 1.065 52.947 52.037 -0.260 0.000 0.731 320 A CB -0.552 18.239 19.000 -0.349 0.000 0.858 320 A HN 0.506 nan 8.150 nan 0.000 0.464 321 G N -1.864 106.684 108.800 -0.419 0.000 3.020 321 G HA2 0.184 4.096 3.960 -0.081 0.000 0.217 321 G HA3 0.184 4.096 3.960 -0.081 0.000 0.217 321 G C 1.184 175.970 174.900 -0.190 0.000 1.144 321 G CA 1.049 45.901 45.100 -0.414 0.000 0.760 321 G HN 0.295 nan 8.290 nan 0.000 0.548 322 T N 2.397 116.901 114.554 -0.082 0.000 2.607 322 T HA -0.111 4.191 4.350 -0.081 0.000 0.267 322 T C 0.065 174.790 174.700 0.041 0.000 1.049 322 T CA 1.832 63.968 62.100 0.059 0.000 1.162 322 T CB -0.630 68.293 68.868 0.091 0.000 0.863 322 T HN 0.219 nan 8.240 nan 0.000 0.424 323 P HA 0.067 nan 4.420 nan 0.000 0.218 323 P C 1.356 178.671 177.300 0.025 0.000 1.149 323 P CA 1.097 64.201 63.100 0.007 0.000 0.817 323 P CB -0.201 31.471 31.700 -0.047 0.000 0.785 324 A N -0.490 122.329 122.820 -0.001 0.000 1.902 324 A HA -0.177 4.094 4.320 -0.081 0.000 0.217 324 A C 2.186 179.822 177.584 0.086 0.000 1.181 324 A CA 1.465 53.516 52.037 0.024 0.000 0.623 324 A CB -1.611 17.373 19.000 -0.026 0.000 0.818 324 A HN 0.118 nan 8.150 nan 0.000 0.443 325 I N -0.066 120.555 120.570 0.085 0.000 2.252 325 I HA -0.247 3.875 4.170 -0.081 0.000 0.245 325 I C 2.227 178.461 176.117 0.196 0.000 1.102 325 I CA 1.186 62.573 61.300 0.145 0.000 1.385 325 I CB -0.467 37.627 38.000 0.157 0.000 1.064 325 I HN 0.384 nan 8.210 nan 0.000 0.414 326 N N 0.452 119.248 118.700 0.159 0.000 2.188 326 N HA -0.223 4.469 4.740 -0.081 0.000 0.184 326 N C 1.820 177.435 175.510 0.176 0.000 1.018 326 N CA 1.218 54.367 53.050 0.165 0.000 0.858 326 N CB -0.079 38.479 38.487 0.119 0.000 0.989 326 N HN 0.471 nan 8.380 nan 0.000 0.426 327 E N 0.168 120.460 120.200 0.152 0.000 2.107 327 E HA -0.185 4.116 4.350 -0.081 0.000 0.191 327 E C 1.823 178.535 176.600 0.186 0.000 0.982 327 E CA 0.634 57.124 56.400 0.150 0.000 0.809 327 E CB -0.057 29.709 29.700 0.109 0.000 0.756 327 E HN 0.364 nan 8.360 nan 0.000 0.459 328 Y N 0.939 121.291 120.300 0.087 0.000 2.163 328 Y HA -0.172 4.330 4.550 -0.081 0.000 0.288 328 Y C 1.964 177.914 175.900 0.082 0.000 1.136 328 Y CA 1.801 59.945 58.100 0.073 0.000 1.147 328 Y CB -0.043 38.450 38.460 0.055 0.000 0.987 328 Y HN 0.017 nan 8.280 nan 0.000 0.509 329 I N -0.561 120.131 120.570 0.203 0.000 2.286 329 I HA -0.322 3.800 4.170 -0.081 0.000 0.248 329 I C 2.264 178.433 176.117 0.087 0.000 1.115 329 I CA 1.855 63.239 61.300 0.140 0.000 1.392 329 I CB -0.527 37.628 38.000 0.259 0.000 1.065 329 I HN 0.329 nan 8.210 nan 0.000 0.418 330 H N 1.025 120.121 119.070 0.043 0.000 2.423 330 H HA -0.159 4.348 4.556 -0.081 0.000 0.297 330 H C 1.743 177.062 175.328 -0.015 0.000 1.075 330 H CA 1.736 57.802 56.048 0.031 0.000 1.342 330 H CB 0.058 29.847 29.762 0.046 0.000 1.395 330 H HN 0.199 nan 8.280 nan 0.000 0.530 331 D N 0.101 120.474 120.400 -0.045 0.000 2.149 331 D HA -0.134 4.458 4.640 -0.081 0.000 0.201 331 D C 2.368 178.545 176.300 -0.205 0.000 0.972 331 D CA 0.813 54.739 54.000 -0.123 0.000 0.835 331 D CB -0.372 40.373 40.800 -0.091 0.000 0.966 331 D HN 0.401 nan 8.370 nan 0.000 0.476 332 L N 0.592 121.634 121.223 -0.302 0.000 1.989 332 L HA -0.156 4.135 4.340 -0.081 0.000 0.211 332 L C 2.218 178.957 176.870 -0.218 0.000 1.071 332 L CA 1.270 55.910 54.840 -0.335 0.000 0.749 332 L CB -0.167 41.617 42.059 -0.458 0.000 0.890 332 L HN -0.036 nan 8.230 nan 0.000 0.431 333 I N -0.913 119.570 120.570 -0.144 0.000 2.361 333 I HA -0.250 3.872 4.170 -0.081 0.000 0.251 333 I C 2.430 178.518 176.117 -0.047 0.000 1.133 333 I CA 1.031 62.319 61.300 -0.020 0.000 1.413 333 I CB -0.324 37.715 38.000 0.064 0.000 1.073 333 I HN 0.233 nan 8.210 nan 0.000 0.424 334 S N 0.810 116.411 115.700 -0.164 0.000 2.387 334 S HA -0.026 4.395 4.470 -0.081 0.000 0.226 334 S C 2.046 176.617 174.600 -0.049 0.000 1.026 334 S CA 1.211 59.321 58.200 -0.151 0.000 0.972 334 S CB -0.137 62.919 63.200 -0.240 0.000 0.814 334 S HN 0.534 nan 8.310 nan 0.000 0.477 335 A N 0.701 123.499 122.820 -0.036 0.000 2.238 335 A HA 0.095 4.367 4.320 -0.081 0.000 0.208 335 A C 0.627 178.259 177.584 0.080 0.000 1.177 335 A CA 0.046 52.091 52.037 0.013 0.000 0.804 335 A CB -0.020 18.978 19.000 -0.002 0.000 0.823 335 A HN 0.287 nan 8.150 nan 0.000 0.482 336 D N 0.055 120.526 120.400 0.119 0.000 2.347 336 D HA 0.265 4.857 4.640 -0.081 0.000 0.235 336 D C -1.915 174.513 176.300 0.213 0.000 1.149 336 D CA -1.871 52.277 54.000 0.246 0.000 0.850 336 D CB 1.492 42.533 40.800 0.402 0.000 1.061 336 D HN -0.014 nan 8.370 nan 0.000 0.487 337 P HA -0.099 nan 4.420 nan 0.000 0.216 337 P C 1.243 178.641 177.300 0.163 0.000 1.150 337 P CA 0.846 64.037 63.100 0.152 0.000 0.837 337 P CB 0.124 31.917 31.700 0.155 0.000 0.786 338 W N -0.000 121.341 121.300 0.068 0.000 2.407 338 W HA -0.056 4.555 4.660 -0.082 0.000 0.305 338 W C 1.966 178.440 176.519 -0.076 0.000 1.196 338 W CA 1.059 58.397 57.345 -0.012 0.000 1.311 338 W CB -0.719 28.689 29.460 -0.087 0.000 1.135 338 W HN -0.241 nan 8.180 nan 0.000 0.514 339 L N 0.314 121.695 121.223 0.263 0.000 2.131 339 L HA -0.166 4.126 4.340 -0.081 0.000 0.210 339 L C 2.663 179.524 176.870 -0.016 0.000 1.092 339 L CA 1.427 56.374 54.840 0.179 0.000 0.759 339 L CB -0.773 41.505 42.059 0.366 0.000 0.903 339 L HN -0.042 nan 8.230 nan 0.000 0.435 340 R N -0.086 120.411 120.500 -0.005 0.000 2.092 340 R HA -0.133 4.158 4.340 -0.081 0.000 0.231 340 R C 2.300 178.527 176.300 -0.121 0.000 1.119 340 R CA 1.326 57.400 56.100 -0.045 0.000 0.970 340 R CB -0.169 30.124 30.300 -0.011 0.000 0.864 340 R HN 0.348 nan 8.270 nan 0.000 0.440 341 A N 0.659 123.361 122.820 -0.197 0.000 1.968 341 A HA -0.133 4.138 4.320 -0.081 0.000 0.217 341 A C 1.876 179.246 177.584 -0.357 0.000 1.169 341 A CA 1.215 53.097 52.037 -0.258 0.000 0.638 341 A CB -0.593 18.238 19.000 -0.281 0.000 0.812 341 A HN 0.437 nan 8.150 nan 0.000 0.446 342 N N -0.675 117.709 118.700 -0.527 0.000 2.171 342 N HA -0.012 4.679 4.740 -0.081 0.000 0.184 342 N C 1.370 176.728 175.510 -0.253 0.000 1.021 342 N CA 1.991 54.728 53.050 -0.522 0.000 0.854 342 N CB -0.003 37.997 38.487 -0.812 0.000 0.994 342 N HN 0.573 nan 8.380 nan 0.000 0.426 343 G N 0.127 108.823 108.800 -0.174 0.000 2.238 343 G HA2 -0.255 3.657 3.960 -0.081 0.000 0.217 343 G HA3 -0.255 3.657 3.960 -0.081 0.000 0.217 343 G C 0.116 174.943 174.900 -0.123 0.000 0.996 343 G CA 0.086 45.102 45.100 -0.141 0.000 0.632 343 G HN 0.403 nan 8.290 nan 0.000 0.503 344 F N 3.113 122.955 119.950 -0.180 0.000 2.629 344 F HA 0.536 5.015 4.527 -0.081 0.000 0.377 344 F C 0.773 176.516 175.800 -0.094 0.000 1.101 344 F CA 0.847 58.764 58.000 -0.137 0.000 1.301 344 F CB 0.438 39.414 39.000 -0.040 0.000 1.062 344 F HN 0.387 nan 8.300 nan 0.000 0.583 345 R N 7.260 127.225 120.500 -0.892 0.000 2.629 345 R HA 0.469 4.760 4.340 -0.081 0.000 0.266 345 R C -1.293 174.729 176.300 -0.465 0.000 1.051 345 R CA -0.859 54.962 56.100 -0.464 0.000 0.895 345 R CB 1.400 31.623 30.300 -0.128 0.000 1.246 345 R HN 0.819 nan 8.270 nan 0.000 0.459 346 I N 0.661 121.126 120.570 -0.176 0.000 2.664 346 I HA 0.439 4.561 4.170 -0.081 0.000 0.308 346 I C -0.817 175.354 176.117 0.091 0.000 0.984 346 I CA -0.964 60.295 61.300 -0.068 0.000 1.213 346 I CB 1.241 39.263 38.000 0.037 0.000 1.379 346 I HN 0.404 nan 8.210 nan 0.000 0.501 347 L N 4.816 126.068 121.223 0.049 0.000 2.259 347 L HA 0.464 4.756 4.340 -0.081 0.000 0.288 347 L C 0.242 177.142 176.870 0.049 0.000 1.051 347 L CA -0.420 54.434 54.840 0.023 0.000 0.824 347 L CB 0.571 42.614 42.059 -0.027 0.000 1.206 347 L HN 0.637 nan 8.230 nan 0.000 0.429 348 R N 2.260 122.781 120.500 0.035 0.000 2.489 348 R HA 0.068 4.359 4.340 -0.081 0.000 0.287 348 R C -0.270 176.076 176.300 0.078 0.000 1.053 348 R CA -0.183 55.941 56.100 0.041 0.000 1.036 348 R CB 0.453 30.729 30.300 -0.040 0.000 0.966 348 R HN 0.473 nan 8.270 nan 0.000 0.432 349 E N 2.242 122.497 120.200 0.092 0.000 1.932 349 E HA -0.021 4.281 4.350 -0.081 0.000 0.275 349 E C 1.051 177.717 176.600 0.109 0.000 1.159 349 E CA -0.198 56.271 56.400 0.114 0.000 0.905 349 E CB 0.750 30.509 29.700 0.098 0.000 1.059 349 E HN 0.512 nan 8.360 nan 0.000 0.400 350 V N 0.801 120.795 119.914 0.133 0.000 3.235 350 V HA 0.378 4.450 4.120 -0.081 0.000 0.259 350 V C 0.644 176.788 176.094 0.083 0.000 1.133 350 V CA 0.654 63.007 62.300 0.089 0.000 1.128 350 V CB -0.078 31.791 31.823 0.077 0.000 0.757 350 V HN 0.427 nan 8.190 nan 0.000 0.469 351 A N 0.259 123.183 122.820 0.173 0.000 2.574 351 A HA 0.833 5.105 4.320 -0.081 0.000 0.297 351 A C -0.422 177.335 177.584 0.288 0.000 1.062 351 A CA 0.183 52.291 52.037 0.119 0.000 0.686 351 A CB 1.695 20.802 19.000 0.179 0.000 1.285 351 A HN 1.140 nan 8.150 nan 0.000 0.403 352 S N 1.150 116.875 115.700 0.041 0.000 2.564 352 S HA 0.863 5.285 4.470 -0.081 0.000 0.274 352 S C -0.718 173.956 174.600 0.123 0.000 1.124 352 S CA -0.574 57.714 58.200 0.146 0.000 0.869 352 S CB 1.691 64.925 63.200 0.056 0.000 1.105 352 S HN 1.206 nan 8.310 nan 0.000 0.472 353 M N 1.563 121.301 119.600 0.230 0.000 2.433 353 M HA 0.680 5.112 4.480 -0.081 0.000 0.290 353 M C -1.147 175.191 176.300 0.063 0.000 1.173 353 M CA -0.220 55.211 55.300 0.218 0.000 0.905 353 M CB 2.337 35.179 32.600 0.404 0.000 1.692 353 M HN 1.140 nan 8.290 nan 0.000 0.462 354 G N 2.631 111.406 108.800 -0.042 0.000 2.719 354 G HA2 0.575 4.486 3.960 -0.081 0.000 0.298 354 G HA3 0.575 4.486 3.960 -0.081 0.000 0.298 354 G C -2.309 172.400 174.900 -0.318 0.000 1.433 354 G CA -0.406 44.611 45.100 -0.137 0.000 1.034 354 G HN 0.606 nan 8.290 nan 0.000 0.517 355 F N 2.891 122.565 119.950 -0.460 0.000 2.410 355 F HA 0.610 5.089 4.527 -0.081 0.000 0.349 355 F C 0.627 176.295 175.800 -0.219 0.000 1.117 355 F CA -1.038 56.693 58.000 -0.449 0.000 1.104 355 F CB 1.049 39.605 39.000 -0.741 0.000 1.122 355 F HN 0.264 nan 8.300 nan 0.000 0.483 356 R N 4.300 124.457 120.500 -0.572 0.000 2.265 356 R HA 0.195 4.487 4.340 -0.081 0.000 0.319 356 R C -0.543 175.439 176.300 -0.530 0.000 1.006 356 R CA -0.794 55.063 56.100 -0.405 0.000 0.880 356 R CB 0.837 30.850 30.300 -0.479 0.000 1.077 356 R HN 0.550 nan 8.270 nan 0.000 0.454 357 N N 3.280 121.982 118.700 0.003 0.000 2.521 357 N HA 0.012 4.703 4.740 -0.081 0.000 0.236 357 N C -0.044 175.507 175.510 0.069 0.000 1.067 357 N CA -0.010 53.122 53.050 0.136 0.000 0.939 357 N CB 0.516 39.207 38.487 0.339 0.000 1.201 357 N HN 0.521 nan 8.380 nan 0.000 0.511 358 Y N 2.499 122.896 120.300 0.161 0.000 2.497 358 Y HA -0.081 4.421 4.550 -0.081 0.000 0.292 358 Y C 1.302 177.178 175.900 -0.041 0.000 1.137 358 Y CA 0.504 58.616 58.100 0.019 0.000 1.285 358 Y CB -0.543 37.871 38.460 -0.076 0.000 0.991 358 Y HN 0.579 nan 8.280 nan 0.000 0.556 359 Y N -2.169 118.221 120.300 0.151 0.000 2.133 359 Y HA -0.287 4.215 4.550 -0.081 0.000 0.287 359 Y C 2.093 177.975 175.900 -0.029 0.000 1.134 359 Y CA 1.434 59.502 58.100 -0.053 0.000 1.133 359 Y CB -0.838 37.441 38.460 -0.302 0.000 0.987 359 Y HN -0.003 nan 8.280 nan 0.000 0.502 360 Y N 0.356 120.782 120.300 0.210 0.000 2.224 360 Y HA -0.191 4.310 4.550 -0.080 0.000 0.289 360 Y C 2.204 178.176 175.900 0.119 0.000 1.146 360 Y CA 1.039 59.209 58.100 0.116 0.000 1.182 360 Y CB -0.675 37.869 38.460 0.140 0.000 0.983 360 Y HN 0.261 nan 8.280 nan 0.000 0.524 361 E N -0.737 119.646 120.200 0.305 0.000 2.208 361 E HA -0.078 4.223 4.350 -0.081 0.000 0.193 361 E C 2.285 178.987 176.600 0.170 0.000 0.988 361 E CA 0.742 57.283 56.400 0.234 0.000 0.828 361 E CB -0.145 29.711 29.700 0.261 0.000 0.763 361 E HN 0.411 nan 8.360 nan 0.000 0.478 362 A N 1.237 124.150 122.820 0.154 0.000 2.016 362 A HA 0.096 4.367 4.320 -0.081 0.000 0.217 362 A C 2.264 179.900 177.584 0.087 0.000 1.162 362 A CA 1.241 53.336 52.037 0.098 0.000 0.662 362 A CB -0.137 18.907 19.000 0.072 0.000 0.812 362 A HN 0.250 nan 8.150 nan 0.000 0.450 363 A N -0.675 122.211 122.820 0.109 0.000 1.943 363 A HA 0.405 4.677 4.320 -0.081 0.000 0.213 363 A C 0.766 178.391 177.584 0.067 0.000 1.181 363 A CA 0.544 52.630 52.037 0.080 0.000 0.653 363 A CB -0.099 18.952 19.000 0.086 0.000 0.833 363 A HN 0.391 nan 8.150 nan 0.000 0.451 364 I N 1.036 121.661 120.570 0.092 0.000 2.411 364 I HA 0.205 4.326 4.170 -0.081 0.000 0.284 364 I C -0.429 175.736 176.117 0.082 0.000 1.012 364 I CA -0.602 60.742 61.300 0.073 0.000 1.119 364 I CB 1.949 39.991 38.000 0.071 0.000 1.261 364 I HN 0.208 nan 8.210 nan 0.000 0.448 365 D N 2.058 122.495 120.400 0.060 0.000 2.349 365 D HA -0.025 4.567 4.640 -0.081 0.000 0.224 365 D C 0.891 177.223 176.300 0.054 0.000 1.029 365 D CA 0.263 54.297 54.000 0.057 0.000 0.879 365 D CB -0.129 40.696 40.800 0.040 0.000 0.906 365 D HN 0.521 nan 8.370 nan 0.000 0.528 366 T N -2.605 111.981 114.554 0.054 0.000 2.922 366 T HA 0.358 4.660 4.350 -0.081 0.000 0.281 366 T C -0.377 174.362 174.700 0.065 0.000 1.005 366 T CA -0.972 61.158 62.100 0.049 0.000 0.982 366 T CB 1.673 70.564 68.868 0.038 0.000 1.158 366 T HN -0.149 nan 8.240 nan 0.000 0.566 367 D N -0.059 120.376 120.400 0.059 0.000 2.424 367 D HA 0.420 5.011 4.640 -0.081 0.000 0.244 367 D C -0.393 175.950 176.300 0.072 0.000 1.134 367 D CA 0.740 54.783 54.000 0.072 0.000 0.881 367 D CB 0.568 41.407 40.800 0.065 0.000 1.191 367 D HN 0.798 nan 8.370 nan 0.000 0.445 368 T N 2.007 116.611 114.554 0.084 0.000 2.957 368 T HA 0.354 4.656 4.350 -0.081 0.000 0.336 368 T C -2.399 172.323 174.700 0.037 0.000 1.462 368 T CA -1.399 60.747 62.100 0.076 0.000 1.073 368 T CB 1.582 70.535 68.868 0.141 0.000 1.319 368 T HN 0.087 nan 8.240 nan 0.000 0.485 369 P HA 0.053 nan 4.420 nan 0.000 0.228 369 P C 0.484 177.635 177.300 -0.249 0.000 1.151 369 P CA 0.835 63.827 63.100 -0.180 0.000 0.770 369 P CB -0.140 31.324 31.700 -0.393 0.000 0.786 370 Y N -0.393 119.800 120.300 -0.178 0.000 2.583 370 Y HA 0.036 4.537 4.550 -0.080 0.000 0.293 370 Y C 1.738 177.575 175.900 -0.104 0.000 1.157 370 Y CA 0.803 58.678 58.100 -0.375 0.000 1.315 370 Y CB -0.294 37.682 38.460 -0.806 0.000 1.021 370 Y HN -0.059 nan 8.280 nan 0.000 0.536 371 K N 0.050 120.546 120.400 0.160 0.000 2.358 371 K HA 0.130 4.401 4.320 -0.081 0.000 0.197 371 K C 0.359 177.097 176.600 0.231 0.000 1.025 371 K CA 0.236 56.664 56.287 0.234 0.000 1.104 371 K CB 0.329 32.951 32.500 0.204 0.000 0.855 371 K HN 0.212 nan 8.250 nan 0.000 0.531 372 K N 0.065 120.580 120.400 0.192 0.000 2.676 372 K HA 0.287 4.559 4.320 -0.081 0.000 0.205 372 K C 0.684 177.398 176.600 0.190 0.000 1.084 372 K CA -0.108 56.287 56.287 0.179 0.000 1.057 372 K CB 0.583 33.160 32.500 0.127 0.000 0.791 372 K HN -0.008 nan 8.250 nan 0.000 0.484 373 M N 0.213 119.978 119.600 0.275 0.000 2.502 373 M HA 0.202 4.633 4.480 -0.081 0.000 0.243 373 M C -0.027 176.402 176.300 0.216 0.000 1.130 373 M CA 0.764 56.220 55.300 0.259 0.000 1.055 373 M CB 0.503 33.340 32.600 0.395 0.000 1.457 373 M HN 0.135 nan 8.290 nan 0.000 0.488 374 F N 1.665 121.659 119.950 0.072 0.000 2.959 374 F HA 0.356 4.834 4.527 -0.081 0.000 0.379 374 F C -0.482 175.346 175.800 0.046 0.000 1.215 374 F CA -0.773 57.200 58.000 -0.045 0.000 1.190 374 F CB 0.743 39.610 39.000 -0.221 0.000 1.574 374 F HN -0.029 nan 8.300 nan 0.000 0.575 375 S N 3.816 119.684 115.700 0.280 0.000 2.607 375 S HA 0.973 5.394 4.470 -0.081 0.000 0.273 375 S C -1.353 173.270 174.600 0.038 0.000 1.148 375 S CA -0.536 57.720 58.200 0.094 0.000 0.833 375 S CB 2.299 65.558 63.200 0.098 0.000 1.130 375 S HN 0.870 nan 8.310 nan 0.000 0.470 376 A N 0.576 123.369 122.820 -0.045 0.000 2.594 376 A HA 0.814 5.085 4.320 -0.081 0.000 0.295 376 A C -1.542 175.897 177.584 -0.241 0.000 1.071 376 A CA -0.739 51.171 52.037 -0.212 0.000 0.685 376 A CB 1.193 19.971 19.000 -0.368 0.000 1.285 376 A HN 2.013 nan 8.150 nan 0.000 0.405 377 L N -2.396 118.608 121.223 -0.366 0.000 2.469 377 L HA 0.903 5.195 4.340 -0.081 0.000 0.256 377 L C -1.316 175.384 176.870 -0.282 0.000 1.006 377 L CA -0.952 53.790 54.840 -0.164 0.000 0.832 377 L CB 1.272 43.343 42.059 0.019 0.000 1.421 377 L HN 0.721 nan 8.230 nan 0.000 0.410 378 W N 1.330 122.704 121.300 0.123 0.000 2.606 378 W HA 0.712 5.323 4.660 -0.080 0.000 0.332 378 W C -0.256 176.347 176.519 0.139 0.000 1.052 378 W CA -0.571 56.863 57.345 0.149 0.000 1.223 378 W CB 2.315 31.869 29.460 0.158 0.000 1.383 378 W HN 0.700 nan 8.180 nan 0.000 0.524 379 R N 1.897 122.622 120.500 0.374 0.000 2.686 379 R HA 0.230 4.521 4.340 -0.081 0.000 0.286 379 R C -0.152 176.349 176.300 0.335 0.000 0.969 379 R CA -0.594 55.692 56.100 0.309 0.000 0.898 379 R CB 1.870 32.324 30.300 0.257 0.000 1.183 379 R HN 0.517 nan 8.270 nan 0.000 0.456 380 E N 2.003 122.327 120.200 0.206 0.000 2.608 380 E HA -0.154 4.148 4.350 -0.081 0.000 0.259 380 E C -0.485 176.202 176.600 0.145 0.000 0.951 380 E CA 0.506 56.975 56.400 0.116 0.000 0.945 380 E CB 0.413 30.128 29.700 0.025 0.000 0.916 380 E HN 0.309 nan 8.360 nan 0.000 0.477 381 N N 4.292 122.985 118.700 -0.011 0.000 2.422 381 N HA 0.094 4.786 4.740 -0.081 0.000 0.264 381 N C -2.113 173.330 175.510 -0.113 0.000 1.063 381 N CA -2.160 50.816 53.050 -0.123 0.000 0.959 381 N CB 1.207 39.575 38.487 -0.198 0.000 1.087 381 N HN 0.115 nan 8.380 nan 0.000 0.483 382 P HA 0.044 nan 4.420 nan 0.000 0.227 382 P C 1.452 178.617 177.300 -0.225 0.000 1.161 382 P CA 0.584 63.410 63.100 -0.456 0.000 0.788 382 P CB 0.449 31.726 31.700 -0.705 0.000 0.822 383 L N -0.365 120.803 121.223 -0.091 0.000 2.191 383 L HA -0.120 4.172 4.340 -0.081 0.000 0.212 383 L C 2.178 179.050 176.870 0.004 0.000 1.103 383 L CA 2.022 56.855 54.840 -0.012 0.000 0.769 383 L CB -1.349 40.763 42.059 0.088 0.000 0.908 383 L HN 0.157 nan 8.230 nan 0.000 0.438 384 T N -3.439 111.106 114.554 -0.014 0.000 3.088 384 T HA 0.034 4.335 4.350 -0.081 0.000 0.259 384 T C 1.347 176.060 174.700 0.020 0.000 1.122 384 T CA 0.352 62.452 62.100 -0.001 0.000 1.095 384 T CB -0.074 68.785 68.868 -0.015 0.000 0.930 384 T HN 0.267 nan 8.240 nan 0.000 0.508 385 L N 1.387 122.630 121.223 0.033 0.000 2.769 385 L HA 0.532 4.824 4.340 -0.081 0.000 0.240 385 L C 0.396 177.369 176.870 0.171 0.000 1.163 385 L CA -0.450 54.458 54.840 0.113 0.000 0.962 385 L CB -0.143 42.014 42.059 0.164 0.000 1.258 385 L HN 0.437 nan 8.230 nan 0.000 0.513 386 I N -3.927 116.711 120.570 0.114 0.000 3.002 386 I HA 0.893 5.015 4.170 -0.081 0.000 0.310 386 I C -0.215 175.935 176.117 0.054 0.000 1.087 386 I CA -1.056 60.302 61.300 0.098 0.000 1.017 386 I CB 1.760 39.826 38.000 0.109 0.000 1.226 386 I HN -0.171 nan 8.210 nan 0.000 0.443 387 A N 2.649 125.492 122.820 0.038 0.000 2.264 387 A HA 0.805 5.076 4.320 -0.081 0.000 0.304 387 A C -2.553 175.046 177.584 0.024 0.000 1.100 387 A CA -1.679 50.374 52.037 0.026 0.000 0.839 387 A CB -0.317 18.692 19.000 0.016 0.000 1.121 387 A HN 0.621 nan 8.150 nan 0.000 0.496 388 P HA 0.289 nan 4.420 nan 0.000 0.265 388 P C 0.884 178.195 177.300 0.019 0.000 1.193 388 P CA 1.865 64.977 63.100 0.020 0.000 0.765 388 P CB 0.604 32.313 31.700 0.016 0.000 0.823 389 G N 1.228 110.040 108.800 0.021 0.000 2.175 389 G HA2 -0.217 3.694 3.960 -0.081 0.000 0.244 389 G HA3 -0.217 3.694 3.960 -0.081 0.000 0.244 389 G C -0.023 174.891 174.900 0.023 0.000 0.982 389 G CA -0.318 44.795 45.100 0.021 0.000 0.641 389 G HN 0.581 nan 8.290 nan 0.000 0.527 390 Q N 0.628 120.443 119.800 0.025 0.000 2.266 390 Q HA 0.568 4.860 4.340 -0.081 0.000 0.261 390 Q C -0.228 175.792 176.000 0.033 0.000 0.985 390 Q CA -0.798 55.022 55.803 0.028 0.000 0.873 390 Q CB 1.567 30.320 28.738 0.025 0.000 1.306 390 Q HN 0.562 nan 8.270 nan 0.000 0.447 391 N N 1.596 120.318 118.700 0.037 0.000 2.405 391 N HA 0.553 5.244 4.740 -0.081 0.000 0.285 391 N C -1.304 174.226 175.510 0.032 0.000 1.262 391 N CA -0.633 52.441 53.050 0.040 0.000 0.773 391 N CB 1.526 40.045 38.487 0.054 0.000 1.490 391 N HN 0.375 nan 8.380 nan 0.000 0.486 392 L N 0.278 121.503 121.223 0.003 0.000 2.334 392 L HA 0.642 4.934 4.340 -0.081 0.000 0.273 392 L C -0.021 176.916 176.870 0.112 0.000 1.013 392 L CA -0.845 53.962 54.840 -0.055 0.000 0.816 392 L CB 1.490 43.272 42.059 -0.462 0.000 1.278 392 L HN 0.665 nan 8.230 nan 0.000 0.431 393 M N 0.388 120.073 119.600 0.142 0.000 2.322 393 M HA 0.370 4.802 4.480 -0.081 0.000 0.285 393 M C -0.514 175.900 176.300 0.189 0.000 1.119 393 M CA -0.468 54.958 55.300 0.209 0.000 0.953 393 M CB 2.024 34.703 32.600 0.131 0.000 1.701 393 M HN 0.428 nan 8.290 nan 0.000 0.479 394 T N 2.381 117.059 114.554 0.206 0.000 2.934 394 T HA 0.083 4.384 4.350 -0.081 0.000 0.306 394 T C 0.899 175.658 174.700 0.099 0.000 1.042 394 T CA 0.119 62.306 62.100 0.145 0.000 1.145 394 T CB 0.393 69.320 68.868 0.100 0.000 0.982 394 T HN 0.921 nan 8.240 nan 0.000 0.544 395 M N 4.616 124.258 119.600 0.069 0.000 2.446 395 M HA -0.015 4.416 4.480 -0.081 0.000 0.263 395 M C 2.145 178.516 176.300 0.117 0.000 1.066 395 M CA 1.632 56.956 55.300 0.040 0.000 1.087 395 M CB -0.502 32.019 32.600 -0.132 0.000 1.406 395 M HN 0.865 nan 8.290 nan 0.000 0.459 396 A N 0.211 123.099 122.820 0.114 0.000 2.070 396 A HA -0.061 4.211 4.320 -0.081 0.000 0.220 396 A C 2.224 179.881 177.584 0.122 0.000 1.159 396 A CA 1.593 53.720 52.037 0.150 0.000 0.656 396 A CB -0.893 18.156 19.000 0.082 0.000 0.800 396 A HN 0.650 nan 8.150 nan 0.000 0.453 397 A N -0.149 122.723 122.820 0.086 0.000 2.070 397 A HA -0.002 4.270 4.320 -0.081 0.000 0.220 397 A C 1.990 179.620 177.584 0.077 0.000 1.159 397 A CA 1.260 53.330 52.037 0.055 0.000 0.656 397 A CB -0.514 18.496 19.000 0.016 0.000 0.800 397 A HN 0.507 nan 8.150 nan 0.000 0.453 398 L N -0.993 120.282 121.223 0.088 0.000 2.275 398 L HA -0.077 4.215 4.340 -0.081 0.000 0.215 398 L C 1.656 178.511 176.870 -0.025 0.000 1.119 398 L CA 0.759 55.616 54.840 0.028 0.000 0.790 398 L CB -0.415 41.674 42.059 0.050 0.000 0.919 398 L HN 0.376 nan 8.230 nan 0.000 0.443 399 L N -1.628 119.597 121.223 0.003 0.000 2.628 399 L HA 0.097 4.388 4.340 -0.081 0.000 0.229 399 L C 0.621 177.472 176.870 -0.031 0.000 1.137 399 L CA -0.372 54.423 54.840 -0.074 0.000 0.909 399 L CB -0.469 41.509 42.059 -0.134 0.000 1.137 399 L HN 0.156 nan 8.230 nan 0.000 0.470 400 H N 0.706 119.734 119.070 -0.070 0.000 2.803 400 H HA 0.323 4.831 4.556 -0.080 0.000 0.330 400 H C -0.896 174.390 175.328 -0.071 0.000 1.057 400 H CA 0.041 56.051 56.048 -0.065 0.000 1.458 400 H CB 0.795 30.525 29.762 -0.052 0.000 1.470 400 H HN -0.208 nan 8.280 nan 0.000 0.560 401 V N 6.550 126.073 119.914 -0.651 0.000 2.443 401 V HA 0.146 4.217 4.120 -0.081 0.000 0.293 401 V C -0.414 175.300 176.094 -0.633 0.000 1.021 401 V CA -0.980 61.037 62.300 -0.472 0.000 0.848 401 V CB 1.303 32.983 31.823 -0.238 0.000 0.998 401 V HN 1.010 nan 8.190 nan 0.000 0.424 402 D N 5.976 126.131 120.400 -0.409 0.000 2.363 402 D HA 0.177 4.769 4.640 -0.081 0.000 0.240 402 D C -1.923 174.288 176.300 -0.150 0.000 1.236 402 D CA -1.899 51.968 54.000 -0.221 0.000 0.927 402 D CB 0.464 41.249 40.800 -0.024 0.000 1.150 402 D HN 0.233 nan 8.370 nan 0.000 0.458 403 P HA -0.111 nan 4.420 nan 0.000 0.225 403 P C 0.760 178.089 177.300 0.048 0.000 1.148 403 P CA 1.114 64.219 63.100 0.008 0.000 0.779 403 P CB 0.047 31.749 31.700 0.003 0.000 0.780 404 Q N -1.773 118.026 119.800 -0.002 0.000 2.360 404 Q HA 0.238 4.530 4.340 -0.081 0.000 0.202 404 Q C 1.491 177.480 176.000 -0.017 0.000 0.915 404 Q CA 0.876 56.677 55.803 -0.004 0.000 0.943 404 Q CB -0.400 28.332 28.738 -0.010 0.000 1.064 404 Q HN 0.285 nan 8.270 nan 0.000 0.511 405 G N 1.431 110.213 108.800 -0.031 0.000 2.159 405 G HA2 -0.255 3.657 3.960 -0.081 0.000 0.227 405 G HA3 -0.255 3.657 3.960 -0.081 0.000 0.227 405 G C -0.075 174.790 174.900 -0.058 0.000 0.986 405 G CA -0.300 44.774 45.100 -0.044 0.000 0.651 405 G HN 0.266 nan 8.290 nan 0.000 0.523 406 R N 0.792 121.255 120.500 -0.061 0.000 2.254 406 R HA 0.673 4.964 4.340 -0.081 0.000 0.318 406 R C 0.732 176.986 176.300 -0.078 0.000 1.031 406 R CA 0.423 56.487 56.100 -0.059 0.000 0.905 406 R CB 1.308 31.584 30.300 -0.040 0.000 1.050 406 R HN 0.510 nan 8.270 nan 0.000 0.456 407 A N 3.177 125.949 122.820 -0.079 0.000 2.371 407 A HA 0.131 4.403 4.320 -0.081 0.000 0.257 407 A C 0.929 178.480 177.584 -0.056 0.000 1.089 407 A CA -0.476 51.509 52.037 -0.087 0.000 0.794 407 A CB 0.370 19.309 19.000 -0.102 0.000 1.029 407 A HN 0.978 nan 8.150 nan 0.000 0.488 408 L N 2.305 123.521 121.223 -0.012 0.000 2.131 408 L HA -0.031 4.261 4.340 -0.081 0.000 0.206 408 L C 2.017 178.834 176.870 -0.088 0.000 1.087 408 L CA 1.064 55.908 54.840 0.007 0.000 0.767 408 L CB -0.220 41.898 42.059 0.099 0.000 0.917 408 L HN 0.771 nan 8.230 nan 0.000 0.441 409 L N 0.939 122.079 121.223 -0.139 0.000 2.013 409 L HA -0.107 4.184 4.340 -0.081 0.000 0.212 409 L C -0.601 176.065 176.870 -0.339 0.000 1.073 409 L CA 2.166 56.843 54.840 -0.272 0.000 0.753 409 L CB -1.638 40.245 42.059 -0.293 0.000 0.890 409 L HN 0.169 nan 8.230 nan 0.000 0.432 410 P HA -0.131 nan 4.420 nan 0.000 0.217 410 P C 1.389 178.570 177.300 -0.198 0.000 1.150 410 P CA 1.220 64.184 63.100 -0.227 0.000 0.832 410 P CB -0.045 31.564 31.700 -0.152 0.000 0.787 411 E N -0.612 119.499 120.200 -0.149 0.000 2.072 411 E HA -0.144 4.158 4.350 -0.081 0.000 0.191 411 E C 1.928 178.456 176.600 -0.119 0.000 0.985 411 E CA 0.837 57.173 56.400 -0.107 0.000 0.801 411 E CB -1.033 28.627 29.700 -0.066 0.000 0.750 411 E HN 0.159 nan 8.360 nan 0.000 0.452 412 L N 1.171 122.299 121.223 -0.159 0.000 2.017 412 L HA -0.119 4.173 4.340 -0.081 0.000 0.208 412 L C 2.227 178.967 176.870 -0.218 0.000 1.073 412 L CA 1.463 56.222 54.840 -0.135 0.000 0.745 412 L CB -0.542 41.439 42.059 -0.129 0.000 0.894 412 L HN 0.048 nan 8.230 nan 0.000 0.432 413 I N -0.813 119.446 120.570 -0.518 0.000 2.361 413 I HA -0.299 3.823 4.170 -0.081 0.000 0.251 413 I C 2.562 178.543 176.117 -0.226 0.000 1.133 413 I CA 1.440 62.352 61.300 -0.647 0.000 1.413 413 I CB -0.375 37.143 38.000 -0.803 0.000 1.073 413 I HN 0.515 nan 8.210 nan 0.000 0.424 414 Q N 1.339 121.038 119.800 -0.169 0.000 2.079 414 Q HA -0.205 4.086 4.340 -0.081 0.000 0.200 414 Q C 2.301 178.283 176.000 -0.031 0.000 0.974 414 Q CA 1.797 57.551 55.803 -0.081 0.000 0.840 414 Q CB -0.070 28.623 28.738 -0.075 0.000 0.898 414 Q HN 0.528 nan 8.270 nan 0.000 0.430 415 A N 0.546 123.352 122.820 -0.023 0.000 2.067 415 A HA -0.138 4.133 4.320 -0.081 0.000 0.219 415 A C 2.134 179.751 177.584 0.055 0.000 1.158 415 A CA 1.552 53.599 52.037 0.016 0.000 0.661 415 A CB -0.505 18.507 19.000 0.020 0.000 0.801 415 A HN 0.594 nan 8.150 nan 0.000 0.452 416 S N -2.027 113.728 115.700 0.092 0.000 2.436 416 S HA 0.307 4.729 4.470 -0.081 0.000 0.228 416 S C 1.711 176.380 174.600 0.115 0.000 1.014 416 S CA 1.294 59.589 58.200 0.159 0.000 0.950 416 S CB -0.381 63.032 63.200 0.355 0.000 0.784 416 S HN 1.841 nan 8.310 nan 0.000 0.504 417 G N 0.966 109.814 108.800 0.080 0.000 2.225 417 G HA2 -0.237 3.674 3.960 -0.081 0.000 0.254 417 G HA3 -0.237 3.674 3.960 -0.081 0.000 0.254 417 G C 0.085 175.028 174.900 0.072 0.000 0.988 417 G CA 0.390 45.525 45.100 0.058 0.000 0.625 417 G HN 0.549 nan 8.290 nan 0.000 0.527 418 L N 1.717 123.014 121.223 0.123 0.000 2.476 418 L HA 0.450 4.741 4.340 -0.081 0.000 0.255 418 L C 0.826 177.761 176.870 0.108 0.000 1.218 418 L CA -0.304 54.619 54.840 0.138 0.000 0.819 418 L CB 0.273 42.472 42.059 0.233 0.000 1.119 418 L HN 0.448 nan 8.230 nan 0.000 0.485 419 D N 0.448 120.906 120.400 0.095 0.000 2.294 419 D HA 0.228 4.819 4.640 -0.081 0.000 0.250 419 D C 0.652 177.011 176.300 0.100 0.000 1.058 419 D CA -0.244 53.794 54.000 0.063 0.000 0.950 419 D CB 1.626 42.450 40.800 0.040 0.000 1.158 419 D HN 0.539 nan 8.370 nan 0.000 0.453 420 A N 1.897 124.744 122.820 0.045 0.000 1.927 420 A HA -0.137 4.135 4.320 -0.081 0.000 0.220 420 A C 2.070 179.735 177.584 0.134 0.000 1.185 420 A CA 2.519 54.590 52.037 0.056 0.000 0.639 420 A CB -1.511 17.477 19.000 -0.020 0.000 0.820 420 A HN 0.748 nan 8.150 nan 0.000 0.451 421 G N -1.412 107.437 108.800 0.082 0.000 2.459 421 G HA2 -0.177 3.734 3.960 -0.081 0.000 0.217 421 G HA3 -0.177 3.734 3.960 -0.081 0.000 0.217 421 G C 1.592 176.549 174.900 0.095 0.000 1.183 421 G CA 1.686 46.827 45.100 0.067 0.000 0.776 421 G HN 0.449 nan 8.290 nan 0.000 0.552 422 T N -0.523 114.094 114.554 0.104 0.000 2.821 422 T HA -0.134 4.167 4.350 -0.081 0.000 0.267 422 T C 1.832 176.615 174.700 0.139 0.000 1.046 422 T CA 1.183 63.341 62.100 0.095 0.000 1.139 422 T CB -0.232 68.684 68.868 0.081 0.000 0.871 422 T HN 0.498 nan 8.240 nan 0.000 0.454 423 W N 1.575 122.890 121.300 0.026 0.000 2.355 423 W HA -0.002 4.610 4.660 -0.080 0.000 0.309 423 W C 1.724 178.300 176.519 0.094 0.000 1.206 423 W CA 0.881 58.254 57.345 0.046 0.000 1.284 423 W CB -0.344 29.129 29.460 0.021 0.000 1.145 423 W HN 0.132 nan 8.180 nan 0.000 0.502 424 L N 0.318 121.829 121.223 0.480 0.000 2.275 424 L HA -0.163 4.129 4.340 -0.081 0.000 0.215 424 L C 2.201 179.184 176.870 0.188 0.000 1.119 424 L CA 1.294 56.392 54.840 0.429 0.000 0.790 424 L CB -0.700 41.570 42.059 0.352 0.000 0.919 424 L HN 0.093 nan 8.230 nan 0.000 0.443 425 E N -0.379 119.869 120.200 0.080 0.000 2.046 425 E HA -0.131 4.171 4.350 -0.081 0.000 0.190 425 E C 2.304 178.887 176.600 -0.028 0.000 0.982 425 E CA 0.451 56.854 56.400 0.004 0.000 0.800 425 E CB 0.083 29.782 29.700 -0.001 0.000 0.756 425 E HN 0.314 nan 8.360 nan 0.000 0.449 426 R N 0.464 120.923 120.500 -0.068 0.000 2.083 426 R HA -0.192 4.100 4.340 -0.081 0.000 0.237 426 R C 2.260 178.473 176.300 -0.146 0.000 1.137 426 R CA 1.452 57.469 56.100 -0.138 0.000 0.951 426 R CB -1.064 29.089 30.300 -0.244 0.000 0.851 426 R HN 0.412 nan 8.270 nan 0.000 0.434 427 Y N 1.094 121.206 120.300 -0.314 0.000 2.200 427 Y HA -0.166 4.335 4.550 -0.082 0.000 0.290 427 Y C 2.182 178.108 175.900 0.044 0.000 1.137 427 Y CA 1.193 59.153 58.100 -0.233 0.000 1.163 427 Y CB -0.068 38.205 38.460 -0.311 0.000 0.988 427 Y HN -0.229 nan 8.280 nan 0.000 0.518 428 V N 0.800 120.573 119.914 -0.235 0.000 2.358 428 V HA -0.255 3.817 4.120 -0.081 0.000 0.246 428 V C 1.719 177.735 176.094 -0.129 0.000 1.047 428 V CA 2.238 64.401 62.300 -0.228 0.000 1.035 428 V CB -0.530 31.229 31.823 -0.107 0.000 0.658 428 V HN 0.448 nan 8.190 nan 0.000 0.452 429 D N 0.049 120.405 120.400 -0.073 0.000 2.312 429 D HA 0.004 4.595 4.640 -0.081 0.000 0.211 429 D C 1.999 178.286 176.300 -0.022 0.000 0.964 429 D CA 1.253 55.245 54.000 -0.012 0.000 0.877 429 D CB 0.191 41.001 40.800 0.016 0.000 0.924 429 D HN 0.469 nan 8.370 nan 0.000 0.515 430 A N -0.652 122.136 122.820 -0.055 0.000 2.081 430 A HA -0.063 4.209 4.320 -0.081 0.000 0.214 430 A C 1.725 179.344 177.584 0.058 0.000 1.158 430 A CA 0.537 52.565 52.037 -0.016 0.000 0.724 430 A CB -0.026 18.955 19.000 -0.031 0.000 0.826 430 A HN 0.283 nan 8.150 nan 0.000 0.463 431 Y N -1.406 118.790 120.300 -0.173 0.000 2.740 431 Y HA 0.299 4.800 4.550 -0.082 0.000 0.257 431 Y C 1.599 177.403 175.900 -0.159 0.000 1.064 431 Y CA 0.686 58.688 58.100 -0.164 0.000 1.351 431 Y CB -0.359 37.921 38.460 -0.301 0.000 1.439 431 Y HN 0.089 nan 8.280 nan 0.000 0.488 432 L N 0.370 121.287 121.223 -0.509 0.000 2.095 432 L HA 0.015 4.307 4.340 -0.081 0.000 0.204 432 L C 1.982 178.648 176.870 -0.339 0.000 1.080 432 L CA 2.685 57.205 54.840 -0.534 0.000 0.759 432 L CB -1.124 40.837 42.059 -0.163 0.000 0.914 432 L HN 0.342 nan 8.230 nan 0.000 0.439 433 T N 0.751 115.184 114.554 -0.201 0.000 2.684 433 T HA -0.087 4.214 4.350 -0.081 0.000 0.267 433 T C -0.528 174.023 174.700 -0.248 0.000 1.036 433 T CA 1.890 63.877 62.100 -0.189 0.000 1.148 433 T CB -1.221 67.671 68.868 0.040 0.000 0.863 433 T HN 0.313 nan 8.240 nan 0.000 0.436 434 P HA 0.041 nan 4.420 nan 0.000 0.217 434 P C 1.530 178.591 177.300 -0.398 0.000 1.150 434 P CA 0.787 63.786 63.100 -0.169 0.000 0.832 434 P CB -0.231 31.187 31.700 -0.470 0.000 0.787 435 L N -1.308 119.631 121.223 -0.473 0.000 2.046 435 L HA -0.152 4.140 4.340 -0.081 0.000 0.208 435 L C 2.425 179.145 176.870 -0.249 0.000 1.077 435 L CA 1.416 56.061 54.840 -0.325 0.000 0.747 435 L CB -0.802 41.045 42.059 -0.353 0.000 0.896 435 L HN -0.069 nan 8.230 nan 0.000 0.432 436 I N -0.950 119.421 120.570 -0.333 0.000 2.394 436 I HA -0.290 3.831 4.170 -0.081 0.000 0.251 436 I C 2.551 178.506 176.117 -0.271 0.000 1.136 436 I CA 1.119 62.228 61.300 -0.317 0.000 1.425 436 I CB -0.317 37.478 38.000 -0.342 0.000 1.079 436 I HN 0.344 nan 8.210 nan 0.000 0.425 437 H N 0.232 118.970 119.070 -0.553 0.000 2.333 437 H HA -0.153 4.354 4.556 -0.081 0.000 0.302 437 H C 2.423 177.678 175.328 -0.122 0.000 1.075 437 H CA 2.056 57.822 56.048 -0.469 0.000 1.348 437 H CB -0.163 29.118 29.762 -0.801 0.000 1.393 437 H HN 0.262 nan 8.280 nan 0.000 0.509 438 C N 0.222 119.515 119.300 -0.011 0.000 2.403 438 C HA -0.144 4.268 4.460 -0.081 0.000 0.277 438 C C 2.645 177.625 174.990 -0.016 0.000 1.248 438 C CA 1.257 60.341 59.018 0.110 0.000 1.762 438 C CB -1.522 26.356 27.740 0.230 0.000 2.014 438 C HN 0.706 nan 8.230 nan 0.000 0.486 439 F N -0.084 119.721 119.950 -0.243 0.000 2.128 439 F HA -0.083 4.397 4.527 -0.079 0.000 0.295 439 F C 2.152 177.751 175.800 -0.335 0.000 1.100 439 F CA 1.558 59.347 58.000 -0.350 0.000 1.260 439 F CB -0.661 38.019 39.000 -0.533 0.000 1.009 439 F HN 0.219 nan 8.300 nan 0.000 0.476 440 Y N 0.295 120.404 120.300 -0.319 0.000 2.184 440 Y HA 0.044 4.545 4.550 -0.081 0.000 0.290 440 Y C 2.617 178.253 175.900 -0.441 0.000 1.129 440 Y CA 1.216 59.099 58.100 -0.360 0.000 1.144 440 Y CB -1.297 37.184 38.460 0.034 0.000 0.995 440 Y HN 0.154 nan 8.280 nan 0.000 0.513 441 A N -1.255 121.317 122.820 -0.413 0.000 1.970 441 A HA -0.091 4.181 4.320 -0.081 0.000 0.216 441 A C 1.354 178.489 177.584 -0.749 0.000 1.170 441 A CA 1.602 53.228 52.037 -0.684 0.000 0.645 441 A CB -0.385 17.933 19.000 -1.137 0.000 0.816 441 A HN 0.532 nan 8.150 nan 0.000 0.447 442 H N -1.779 117.152 119.070 -0.232 0.000 3.233 442 H HA 0.116 4.623 4.556 -0.081 0.000 0.263 442 H C -0.497 174.722 175.328 -0.181 0.000 1.168 442 H CA 0.209 56.170 56.048 -0.145 0.000 1.159 442 H CB 0.518 30.242 29.762 -0.063 0.000 1.593 442 H HN 0.427 nan 8.280 nan 0.000 0.580 443 D N 0.774 121.017 120.400 -0.261 0.000 2.983 443 D HA -0.190 4.401 4.640 -0.081 0.000 0.225 443 D C 0.044 176.275 176.300 -0.116 0.000 1.174 443 D CA 0.374 54.175 54.000 -0.332 0.000 0.831 443 D CB -1.142 39.503 40.800 -0.259 0.000 1.104 443 D HN 0.213 nan 8.370 nan 0.000 0.421 444 L N 1.043 122.224 121.223 -0.070 0.000 2.265 444 L HA 0.390 4.681 4.340 -0.081 0.000 0.288 444 L C -0.072 176.638 176.870 -0.267 0.000 1.058 444 L CA -0.496 54.257 54.840 -0.145 0.000 0.809 444 L CB 1.547 43.550 42.059 -0.092 0.000 1.179 444 L HN -0.012 nan 8.230 nan 0.000 0.429 445 V N 1.916 121.599 119.914 -0.385 0.000 2.864 445 V HA 0.709 4.781 4.120 -0.081 0.000 0.314 445 V C -0.483 175.263 176.094 -0.580 0.000 1.073 445 V CA -0.650 61.431 62.300 -0.365 0.000 0.956 445 V CB 1.674 33.403 31.823 -0.157 0.000 1.023 445 V HN 0.678 nan 8.190 nan 0.000 0.435 446 F N 1.693 121.650 119.950 0.011 0.000 2.979 446 F HA 0.803 5.281 4.527 -0.081 0.000 0.370 446 F C 0.019 175.806 175.800 -0.021 0.000 1.320 446 F CA -1.043 56.971 58.000 0.025 0.000 1.095 446 F CB 1.395 40.437 39.000 0.071 0.000 1.553 446 F HN 0.570 nan 8.300 nan 0.000 0.493 447 M N 2.737 122.446 119.600 0.182 0.000 2.182 447 M HA 0.453 4.885 4.480 -0.081 0.000 0.285 447 M C -2.665 173.538 176.300 -0.162 0.000 0.956 447 M CA -2.646 52.635 55.300 -0.032 0.000 0.878 447 M CB 0.629 33.161 32.600 -0.112 0.000 1.373 447 M HN -0.008 nan 8.290 nan 0.000 0.393 448 P HA 0.190 nan 4.420 nan 0.000 0.235 448 P C -1.129 176.229 177.300 0.097 0.000 1.725 448 P CA 0.048 63.191 63.100 0.071 0.000 0.894 448 P CB -0.930 30.831 31.700 0.102 0.000 1.704 449 H N -2.776 116.357 119.070 0.105 0.000 2.500 449 H HA 0.509 5.016 4.556 -0.081 0.000 0.351 449 H C 1.771 177.049 175.328 -0.082 0.000 1.281 449 H CA -0.692 55.376 56.048 0.033 0.000 1.368 449 H CB -0.476 29.358 29.762 0.120 0.000 1.616 449 H HN -0.059 nan 8.280 nan 0.000 0.591 450 G N -0.210 108.644 108.800 0.090 0.000 2.475 450 G HA2 -0.293 3.618 3.960 -0.081 0.000 0.220 450 G HA3 -0.293 3.618 3.960 -0.081 0.000 0.220 450 G C 1.006 175.968 174.900 0.104 0.000 1.125 450 G CA 0.925 46.025 45.100 0.000 0.000 0.755 450 G HN 0.646 nan 8.290 nan 0.000 0.565 451 E N 0.397 120.708 120.200 0.185 0.000 2.285 451 E HA 0.026 4.327 4.350 -0.081 0.000 0.194 451 E C 2.017 178.742 176.600 0.209 0.000 0.997 451 E CA 0.466 56.952 56.400 0.145 0.000 0.845 451 E CB 0.014 29.731 29.700 0.028 0.000 0.782 451 E HN 0.285 nan 8.360 nan 0.000 0.491 452 N N -0.548 118.334 118.700 0.302 0.000 2.325 452 N HA 0.046 4.737 4.740 -0.081 0.000 0.182 452 N C -0.677 174.880 175.510 0.078 0.000 1.088 452 N CA 0.161 53.289 53.050 0.131 0.000 0.879 452 N CB 0.947 39.437 38.487 0.004 0.000 0.983 452 N HN -0.066 nan 8.380 nan 0.000 0.471 453 V N 2.101 122.062 119.914 0.079 0.000 2.398 453 V HA 0.402 4.474 4.120 -0.081 0.000 0.286 453 V C 0.035 176.180 176.094 0.084 0.000 1.026 453 V CA -0.637 61.703 62.300 0.067 0.000 0.868 453 V CB 1.789 33.616 31.823 0.007 0.000 0.982 453 V HN -0.031 nan 8.190 nan 0.000 0.443 454 I N 6.061 126.710 120.570 0.131 0.000 2.355 454 I HA 0.380 4.502 4.170 -0.081 0.000 0.288 454 I C -0.346 175.866 176.117 0.158 0.000 0.999 454 I CA -0.356 61.039 61.300 0.159 0.000 1.163 454 I CB 1.375 39.477 38.000 0.170 0.000 1.316 454 I HN 0.362 nan 8.210 nan 0.000 0.454 455 L N 6.749 128.041 121.223 0.115 0.000 2.331 455 L HA 0.335 4.626 4.340 -0.081 0.000 0.278 455 L C -0.120 176.789 176.870 0.065 0.000 1.106 455 L CA -0.738 54.153 54.840 0.084 0.000 0.824 455 L CB 1.204 43.325 42.059 0.104 0.000 1.142 455 L HN 0.293 nan 8.230 nan 0.000 0.443 456 V N 5.098 125.014 119.914 0.004 0.000 2.408 456 V HA 0.225 4.296 4.120 -0.081 0.000 0.267 456 V C 0.416 176.509 176.094 -0.000 0.000 1.047 456 V CA -0.166 62.133 62.300 -0.001 0.000 0.937 456 V CB 0.882 32.657 31.823 -0.080 0.000 0.999 456 V HN 0.394 nan 8.190 nan 0.000 0.472 457 I N 5.144 125.732 120.570 0.029 0.000 2.412 457 I HA 0.440 4.562 4.170 -0.081 0.000 0.296 457 I C 0.013 176.149 176.117 0.032 0.000 0.987 457 I CA -0.282 61.041 61.300 0.039 0.000 1.180 457 I CB 1.622 39.670 38.000 0.080 0.000 1.340 457 I HN 0.673 nan 8.210 nan 0.000 0.455 458 Q N 5.580 125.395 119.800 0.024 0.000 2.464 458 Q HA 0.223 4.515 4.340 -0.081 0.000 0.256 458 Q C -1.188 174.835 176.000 0.038 0.000 1.020 458 Q CA -0.316 55.501 55.803 0.023 0.000 0.716 458 Q CB 0.639 29.379 28.738 0.003 0.000 1.230 458 Q HN 0.572 nan 8.270 nan 0.000 0.494 459 D N 3.348 123.777 120.400 0.049 0.000 2.699 459 D HA -0.207 4.385 4.640 -0.081 0.000 0.239 459 D C 0.719 177.074 176.300 0.091 0.000 1.136 459 D CA 1.664 55.698 54.000 0.058 0.000 0.668 459 D CB -1.158 39.668 40.800 0.044 0.000 1.060 459 D HN 1.080 nan 8.370 nan 0.000 0.429 460 G N -2.345 106.528 108.800 0.120 0.000 2.253 460 G HA2 -0.336 3.576 3.960 -0.081 0.000 0.251 460 G HA3 -0.336 3.576 3.960 -0.081 0.000 0.251 460 G C 0.426 175.521 174.900 0.324 0.000 0.998 460 G CA 0.258 45.484 45.100 0.210 0.000 0.621 460 G HN 0.668 nan 8.290 nan 0.000 0.524 461 V N 2.083 122.086 119.914 0.148 0.000 2.465 461 V HA 0.511 4.582 4.120 -0.081 0.000 0.279 461 V C -1.966 174.066 176.094 -0.103 0.000 1.045 461 V CA -1.672 60.623 62.300 -0.008 0.000 0.938 461 V CB 1.597 33.402 31.823 -0.030 0.000 0.986 461 V HN 0.122 nan 8.190 nan 0.000 0.467 462 P HA 0.250 nan 4.420 nan 0.000 0.280 462 P C 0.468 177.667 177.300 -0.168 0.000 1.300 462 P CA 0.021 62.983 63.100 -0.230 0.000 0.785 462 P CB 1.154 32.622 31.700 -0.386 0.000 0.874 463 V N 4.293 124.144 119.914 -0.104 0.000 2.492 463 V HA 0.091 4.162 4.120 -0.081 0.000 0.241 463 V C 1.188 177.219 176.094 -0.106 0.000 1.041 463 V CA 1.322 63.562 62.300 -0.099 0.000 1.057 463 V CB -0.633 31.141 31.823 -0.080 0.000 0.711 463 V HN 0.571 nan 8.190 nan 0.000 0.468 464 R N -0.313 120.119 120.500 -0.113 0.000 2.902 464 R HA 0.824 5.116 4.340 -0.081 0.000 0.264 464 R C -1.412 174.802 176.300 -0.144 0.000 1.059 464 R CA -0.322 55.699 56.100 -0.133 0.000 0.935 464 R CB 1.825 32.002 30.300 -0.205 0.000 1.325 464 R HN 0.101 nan 8.270 nan 0.000 0.438 465 A N 0.462 123.177 122.820 -0.175 0.000 2.515 465 A HA 0.752 5.023 4.320 -0.081 0.000 0.298 465 A C -1.622 175.732 177.584 -0.383 0.000 1.059 465 A CA -0.741 51.215 52.037 -0.135 0.000 0.698 465 A CB 1.222 20.303 19.000 0.135 0.000 1.289 465 A HN 0.459 nan 8.150 nan 0.000 0.404 466 F N 0.696 120.583 119.950 -0.106 0.000 2.425 466 F HA 0.701 5.180 4.527 -0.081 0.000 0.331 466 F C 0.294 175.967 175.800 -0.212 0.000 1.085 466 F CA -0.587 57.281 58.000 -0.220 0.000 1.028 466 F CB 2.227 41.151 39.000 -0.127 0.000 1.177 466 F HN 0.539 nan 8.300 nan 0.000 0.487 467 M N 4.435 123.948 119.600 -0.146 0.000 2.311 467 M HA 0.390 4.822 4.480 -0.081 0.000 0.325 467 M C -0.947 175.314 176.300 -0.065 0.000 1.061 467 M CA -0.387 54.828 55.300 -0.143 0.000 0.957 467 M CB 1.220 33.584 32.600 -0.394 0.000 1.646 467 M HN 0.626 nan 8.290 nan 0.000 0.434 468 K N 1.496 121.887 120.400 -0.015 0.000 2.331 468 K HA 0.718 4.989 4.320 -0.081 0.000 0.238 468 K C -1.055 175.560 176.600 0.024 0.000 1.058 468 K CA -0.828 55.458 56.287 -0.002 0.000 0.871 468 K CB 0.904 33.380 32.500 -0.041 0.000 1.292 468 K HN 0.585 nan 8.250 nan 0.000 0.470 469 D N 0.269 120.682 120.400 0.022 0.000 3.437 469 D HA -0.112 4.479 4.640 -0.081 0.000 0.243 469 D C -0.136 176.217 176.300 0.089 0.000 1.104 469 D CA 0.285 54.306 54.000 0.036 0.000 1.009 469 D CB -0.441 40.379 40.800 0.032 0.000 0.937 469 D HN 0.608 nan 8.370 nan 0.000 0.417 470 I N 0.944 121.579 120.570 0.107 0.000 3.132 470 I HA 0.117 4.238 4.170 -0.081 0.000 0.255 470 I C 2.667 178.878 176.117 0.158 0.000 1.118 470 I CA 0.998 62.409 61.300 0.185 0.000 1.463 470 I CB -1.570 36.550 38.000 0.200 0.000 1.356 470 I HN 0.341 nan 8.210 nan 0.000 0.463 471 A N 0.481 123.377 122.820 0.128 0.000 1.978 471 A HA -0.190 4.082 4.320 -0.081 0.000 0.220 471 A C 2.050 179.690 177.584 0.094 0.000 1.170 471 A CA 1.722 53.860 52.037 0.168 0.000 0.636 471 A CB -0.589 18.531 19.000 0.200 0.000 0.810 471 A HN 0.503 nan 8.150 nan 0.000 0.448 472 E N -1.314 118.823 120.200 -0.104 0.000 2.474 472 E HA 0.018 4.320 4.350 -0.081 0.000 0.195 472 E C 0.987 177.537 176.600 -0.083 0.000 1.039 472 E CA 0.141 56.362 56.400 -0.299 0.000 0.881 472 E CB 0.295 29.763 29.700 -0.387 0.000 0.970 472 E HN 0.556 nan 8.360 nan 0.000 0.486 473 E N -0.414 119.796 120.200 0.017 0.000 2.441 473 E HA 0.133 4.435 4.350 -0.081 0.000 0.212 473 E C 0.140 176.775 176.600 0.059 0.000 0.840 473 E CA 0.132 56.562 56.400 0.049 0.000 1.143 473 E CB 0.762 30.504 29.700 0.070 0.000 1.153 473 E HN -0.094 nan 8.360 nan 0.000 0.539 474 S N 1.316 117.062 115.700 0.077 0.000 2.549 474 S HA 0.378 4.799 4.470 -0.081 0.000 0.279 474 S C 0.048 174.637 174.600 -0.019 0.000 1.321 474 S CA -0.046 58.145 58.200 -0.014 0.000 1.054 474 S CB 1.096 64.314 63.200 0.030 0.000 0.899 474 S HN -0.064 nan 8.310 nan 0.000 0.497 475 S N 1.742 117.385 115.700 -0.096 0.000 2.540 475 S HA 0.495 4.916 4.470 -0.081 0.000 0.275 475 S C -0.756 173.795 174.600 -0.082 0.000 1.123 475 S CA -0.658 57.511 58.200 -0.053 0.000 0.907 475 S CB 0.978 64.158 63.200 -0.034 0.000 1.081 475 S HN 0.592 nan 8.310 nan 0.000 0.476 476 I N 3.137 123.681 120.570 -0.043 0.000 2.306 476 I HA 0.237 4.358 4.170 -0.081 0.000 0.288 476 I C -0.134 175.961 176.117 -0.037 0.000 1.036 476 I CA -0.400 60.878 61.300 -0.036 0.000 1.221 476 I CB 0.786 38.787 38.000 0.001 0.000 1.385 476 I HN 0.494 nan 8.210 nan 0.000 0.472 477 L N 6.252 127.446 121.223 -0.047 0.000 2.803 477 L HA 0.135 4.427 4.340 -0.081 0.000 0.241 477 L C 0.134 176.976 176.870 -0.047 0.000 1.404 477 L CA 0.204 55.020 54.840 -0.039 0.000 1.211 477 L CB -1.170 40.875 42.059 -0.024 0.000 1.585 477 L HN 0.563 nan 8.230 nan 0.000 0.430 478 N N 0.482 119.162 118.700 -0.034 0.000 2.664 478 N HA 0.237 4.928 4.740 -0.081 0.000 0.268 478 N C -2.199 173.301 175.510 -0.017 0.000 1.222 478 N CA -1.415 51.621 53.050 -0.024 0.000 0.805 478 N CB 1.917 40.386 38.487 -0.030 0.000 1.399 478 N HN -0.221 nan 8.380 nan 0.000 0.547 479 P HA -0.045 nan 4.420 nan 0.000 0.223 479 P C 0.522 177.813 177.300 -0.016 0.000 1.144 479 P CA 1.174 64.264 63.100 -0.016 0.000 0.783 479 P CB 0.508 32.203 31.700 -0.009 0.000 0.771 480 Q N -1.433 118.362 119.800 -0.009 0.000 2.408 480 Q HA 0.074 4.365 4.340 -0.081 0.000 0.205 480 Q C 0.546 176.545 176.000 -0.002 0.000 0.919 480 Q CA -0.090 55.710 55.803 -0.005 0.000 0.932 480 Q CB -0.118 28.621 28.738 0.001 0.000 1.058 480 Q HN 0.072 nan 8.270 nan 0.000 0.517 481 V N 1.997 121.909 119.914 -0.003 0.000 2.644 481 V HA -0.073 3.999 4.120 -0.081 0.000 0.305 481 V C -0.091 175.992 176.094 -0.017 0.000 1.053 481 V CA 0.249 62.555 62.300 0.010 0.000 1.186 481 V CB 0.490 32.322 31.823 0.016 0.000 0.895 481 V HN 0.251 nan 8.190 nan 0.000 0.490 482 R N 6.691 127.198 120.500 0.011 0.000 2.248 482 R HA 0.508 4.799 4.340 -0.081 0.000 0.328 482 R C -0.716 175.543 176.300 -0.068 0.000 1.067 482 R CA -0.127 55.969 56.100 -0.006 0.000 0.924 482 R CB 0.461 30.782 30.300 0.035 0.000 1.013 482 R HN 0.662 nan 8.270 nan 0.000 0.454 483 L N 4.640 125.786 121.223 -0.130 0.000 2.354 483 L HA 0.503 4.795 4.340 -0.081 0.000 0.269 483 L C -2.072 174.719 176.870 -0.131 0.000 1.005 483 L CA -2.545 52.141 54.840 -0.256 0.000 0.819 483 L CB 2.130 44.005 42.059 -0.306 0.000 1.311 483 L HN 0.340 nan 8.230 nan 0.000 0.423 484 P HA 0.036 nan 4.420 nan 0.000 0.267 484 P C -0.270 177.000 177.300 -0.050 0.000 1.200 484 P CA -0.243 62.833 63.100 -0.040 0.000 0.772 484 P CB 0.538 32.236 31.700 -0.002 0.000 0.855 485 Q N 1.779 121.561 119.800 -0.030 0.000 2.297 485 Q HA -0.108 4.184 4.340 -0.081 0.000 0.208 485 Q C 1.769 177.753 176.000 -0.026 0.000 0.981 485 Q CA 1.920 57.708 55.803 -0.026 0.000 0.876 485 Q CB -0.757 27.970 28.738 -0.020 0.000 0.921 485 Q HN 0.569 nan 8.270 nan 0.000 0.446 486 A N -0.193 122.601 122.820 -0.043 0.000 2.147 486 A HA 0.445 4.717 4.320 -0.081 0.000 0.211 486 A C 1.678 179.216 177.584 -0.077 0.000 1.160 486 A CA 0.635 52.626 52.037 -0.076 0.000 0.781 486 A CB 0.105 19.043 19.000 -0.104 0.000 0.842 486 A HN 0.247 nan 8.150 nan 0.000 0.475 487 A N -0.838 121.957 122.820 -0.042 0.000 2.507 487 A HA 0.366 4.637 4.320 -0.081 0.000 0.270 487 A C 1.451 179.039 177.584 0.007 0.000 1.318 487 A CA 0.356 52.383 52.037 -0.016 0.000 0.924 487 A CB -0.160 18.811 19.000 -0.049 0.000 1.061 487 A HN 0.331 nan 8.150 nan 0.000 0.516 488 Q N 0.487 120.313 119.800 0.042 0.000 2.119 488 Q HA -0.117 4.175 4.340 -0.081 0.000 0.201 488 Q C 2.179 178.176 176.000 -0.006 0.000 0.972 488 Q CA 2.215 58.018 55.803 -0.001 0.000 0.847 488 Q CB -0.469 28.269 28.738 -0.001 0.000 0.903 488 Q HN 0.643 nan 8.270 nan 0.000 0.433 489 R N 0.306 120.823 120.500 0.028 0.000 2.328 489 R HA 0.007 4.299 4.340 -0.081 0.000 0.207 489 R C 1.898 178.193 176.300 -0.008 0.000 1.056 489 R CA 1.172 57.206 56.100 -0.110 0.000 1.016 489 R CB -1.377 28.625 30.300 -0.497 0.000 0.872 489 R HN 0.400 nan 8.270 nan 0.000 0.471 490 L N 0.057 121.307 121.223 0.045 0.000 2.042 490 L HA 0.193 4.484 4.340 -0.081 0.000 0.210 490 L C 1.534 178.400 176.870 -0.006 0.000 1.076 490 L CA 1.332 56.197 54.840 0.041 0.000 0.749 490 L CB -0.763 41.305 42.059 0.015 0.000 0.893 490 L HN 0.456 nan 8.230 nan 0.000 0.432 491 A N -0.367 122.431 122.820 -0.036 0.000 2.440 491 A HA 0.591 4.863 4.320 -0.081 0.000 0.251 491 A C 0.018 177.582 177.584 -0.034 0.000 1.089 491 A CA 0.231 52.244 52.037 -0.040 0.000 0.779 491 A CB -0.296 18.674 19.000 -0.051 0.000 1.022 491 A HN 0.589 nan 8.150 nan 0.000 0.492 492 A N 1.985 124.789 122.820 -0.028 0.000 2.449 492 A HA 0.607 4.879 4.320 -0.081 0.000 0.302 492 A C -1.092 176.480 177.584 -0.019 0.000 1.048 492 A CA -0.543 51.479 52.037 -0.026 0.000 0.708 492 A CB 1.300 20.287 19.000 -0.023 0.000 1.274 492 A HN 0.730 nan 8.150 nan 0.000 0.410 493 D N 1.888 122.276 120.400 -0.019 0.000 2.467 493 D HA 0.475 5.066 4.640 -0.081 0.000 0.220 493 D C -0.865 175.432 176.300 -0.005 0.000 1.103 493 D CA 0.269 54.265 54.000 -0.008 0.000 0.886 493 D CB 0.779 41.573 40.800 -0.010 0.000 1.025 493 D HN 0.175 nan 8.370 nan 0.000 0.514 494 V N 4.994 124.916 119.914 0.014 0.000 2.581 494 V HA 0.463 4.534 4.120 -0.081 0.000 0.303 494 V C -1.803 174.341 176.094 0.083 0.000 1.041 494 V CA -1.717 60.598 62.300 0.025 0.000 0.907 494 V CB 1.745 33.588 31.823 0.034 0.000 0.994 494 V HN 0.494 nan 8.190 nan 0.000 0.442 495 P HA 0.106 nan 4.420 nan 0.000 0.268 495 P C 0.686 178.149 177.300 0.272 0.000 1.208 495 P CA -0.064 63.158 63.100 0.204 0.000 0.777 495 P CB 0.830 32.703 31.700 0.287 0.000 0.875 496 E N 2.195 122.542 120.200 0.244 0.000 2.058 496 E HA -0.202 4.099 4.350 -0.081 0.000 0.194 496 E C 1.810 178.565 176.600 0.259 0.000 0.997 496 E CA 1.896 58.472 56.400 0.293 0.000 0.801 496 E CB -0.739 29.104 29.700 0.237 0.000 0.746 496 E HN 0.500 nan 8.360 nan 0.000 0.450 497 A N -1.072 121.840 122.820 0.153 0.000 2.248 497 A HA -0.095 4.176 4.320 -0.081 0.000 0.210 497 A C 0.867 178.326 177.584 -0.208 0.000 1.174 497 A CA 0.768 52.783 52.037 -0.036 0.000 0.750 497 A CB -0.446 18.451 19.000 -0.171 0.000 0.780 497 A HN 0.394 nan 8.150 nan 0.000 0.478 498 Y N -1.353 118.988 120.300 0.068 0.000 2.481 498 Y HA 0.163 4.665 4.550 -0.080 0.000 0.247 498 Y C 1.852 177.722 175.900 -0.050 0.000 1.151 498 Y CA -0.298 57.815 58.100 0.021 0.000 1.238 498 Y CB 0.567 39.040 38.460 0.023 0.000 1.179 498 Y HN 0.041 nan 8.280 nan 0.000 0.524 499 K N 0.622 121.042 120.400 0.032 0.000 2.057 499 K HA 0.002 4.274 4.320 -0.081 0.000 0.206 499 K C 1.396 177.698 176.600 -0.497 0.000 1.050 499 K CA 1.155 57.353 56.287 -0.147 0.000 0.935 499 K CB -0.386 31.951 32.500 -0.271 0.000 0.715 499 K HN 0.384 nan 8.250 nan 0.000 0.439 500 L N 0.988 121.898 121.223 -0.522 0.000 2.611 500 L HA 0.024 4.315 4.340 -0.081 0.000 0.229 500 L C 1.762 178.287 176.870 -0.574 0.000 1.137 500 L CA -0.306 54.029 54.840 -0.842 0.000 0.901 500 L CB -0.137 41.381 42.059 -0.902 0.000 1.098 500 L HN -0.026 nan 8.230 nan 0.000 0.456 501 L N 0.116 121.191 121.223 -0.246 0.000 2.051 501 L HA -0.305 3.987 4.340 -0.081 0.000 0.214 501 L C 2.674 179.464 176.870 -0.133 0.000 1.076 501 L CA 2.202 57.000 54.840 -0.070 0.000 0.758 501 L CB -0.823 41.271 42.059 0.057 0.000 0.890 501 L HN 0.243 nan 8.230 nan 0.000 0.433 502 T N -1.524 112.891 114.554 -0.231 0.000 2.849 502 T HA -0.137 4.165 4.350 -0.081 0.000 0.270 502 T C 1.761 176.299 174.700 -0.270 0.000 1.066 502 T CA 1.306 63.288 62.100 -0.198 0.000 1.130 502 T CB -0.015 68.725 68.868 -0.213 0.000 0.864 502 T HN 0.127 nan 8.240 nan 0.000 0.481 503 I N -0.591 119.685 120.570 -0.490 0.000 2.512 503 I HA 0.142 4.263 4.170 -0.081 0.000 0.247 503 I C 2.105 177.864 176.117 -0.597 0.000 1.094 503 I CA 0.822 61.733 61.300 -0.647 0.000 1.427 503 I CB -1.526 35.888 38.000 -0.976 0.000 1.149 503 I HN 0.317 nan 8.210 nan 0.000 0.438 504 F N 0.827 120.488 119.950 -0.481 0.000 2.134 504 F HA -0.196 4.283 4.527 -0.080 0.000 0.299 504 F C 2.552 178.334 175.800 -0.030 0.000 1.097 504 F CA 0.942 58.760 58.000 -0.303 0.000 1.264 504 F CB -0.231 38.646 39.000 -0.205 0.000 1.001 504 F HN -0.155 nan 8.300 nan 0.000 0.479 505 V N -0.694 119.326 119.914 0.177 0.000 2.403 505 V HA -0.162 3.909 4.120 -0.081 0.000 0.239 505 V C 1.641 177.859 176.094 0.206 0.000 1.041 505 V CA 1.550 63.975 62.300 0.209 0.000 1.051 505 V CB -0.392 31.542 31.823 0.184 0.000 0.704 505 V HN 0.155 nan 8.190 nan 0.000 0.472 506 D N 0.021 120.502 120.400 0.135 0.000 2.149 506 D HA -0.071 4.520 4.640 -0.081 0.000 0.201 506 D C 2.003 178.411 176.300 0.180 0.000 0.972 506 D CA 1.147 55.244 54.000 0.163 0.000 0.835 506 D CB 0.139 40.998 40.800 0.098 0.000 0.966 506 D HN 0.313 nan 8.370 nan 0.000 0.476 507 V N 0.381 120.354 119.914 0.098 0.000 2.391 507 V HA -0.076 3.996 4.120 -0.081 0.000 0.237 507 V C 2.097 178.332 176.094 0.235 0.000 1.046 507 V CA 0.662 62.994 62.300 0.053 0.000 1.053 507 V CB -0.441 31.278 31.823 -0.173 0.000 0.704 507 V HN -0.043 nan 8.190 nan 0.000 0.475 508 F N 0.953 120.961 119.950 0.097 0.000 2.031 508 F HA -0.101 4.380 4.527 -0.077 0.000 0.295 508 F C 2.647 178.673 175.800 0.377 0.000 1.133 508 F CA 1.834 60.072 58.000 0.396 0.000 1.188 508 F CB -0.846 38.382 39.000 0.379 0.000 0.974 508 F HN 0.183 nan 8.300 nan 0.000 0.473 509 E N 0.197 120.678 120.200 0.468 0.000 2.158 509 E HA -0.056 4.245 4.350 -0.081 0.000 0.191 509 E C 2.381 179.134 176.600 0.256 0.000 0.982 509 E CA 0.990 57.572 56.400 0.303 0.000 0.823 509 E CB -0.371 29.505 29.700 0.293 0.000 0.766 509 E HN 0.385 nan 8.360 nan 0.000 0.468 510 G N -0.920 108.073 108.800 0.323 0.000 2.494 510 G HA2 -0.194 3.718 3.960 -0.081 0.000 0.216 510 G HA3 -0.194 3.718 3.960 -0.081 0.000 0.216 510 G C 1.155 176.313 174.900 0.429 0.000 1.140 510 G CA 0.743 46.051 45.100 0.346 0.000 0.801 510 G HN 0.345 nan 8.290 nan 0.000 0.536 511 Y N -1.568 118.905 120.300 0.289 0.000 2.921 511 Y HA 0.334 4.837 4.550 -0.078 0.000 0.246 511 Y C 2.096 178.229 175.900 0.388 0.000 1.030 511 Y CA -0.280 58.002 58.100 0.304 0.000 1.338 511 Y CB 0.087 38.687 38.460 0.232 0.000 1.493 511 Y HN 0.004 nan 8.280 nan 0.000 0.452 512 F N 1.756 121.948 119.950 0.403 0.000 2.192 512 F HA -0.159 4.320 4.527 -0.080 0.000 0.301 512 F C 2.538 178.294 175.800 -0.074 0.000 1.079 512 F CA 1.671 59.779 58.000 0.180 0.000 1.303 512 F CB -0.950 38.277 39.000 0.377 0.000 1.024 512 F HN 0.137 nan 8.300 nan 0.000 0.494 513 R N -0.532 120.074 120.500 0.176 0.000 2.105 513 R HA -0.176 4.116 4.340 -0.081 0.000 0.239 513 R C 2.147 178.093 176.300 -0.590 0.000 1.135 513 R CA 1.598 57.576 56.100 -0.203 0.000 0.967 513 R CB -0.264 29.841 30.300 -0.325 0.000 0.861 513 R HN 0.345 nan 8.270 nan 0.000 0.442 514 H N -0.706 118.177 119.070 -0.313 0.000 2.497 514 H HA -0.056 4.453 4.556 -0.079 0.000 0.282 514 H C 1.948 177.045 175.328 -0.385 0.000 1.003 514 H CA 0.771 56.604 56.048 -0.359 0.000 1.307 514 H CB 0.142 29.722 29.762 -0.304 0.000 1.437 514 H HN 0.166 nan 8.280 nan 0.000 0.544 515 L N 1.636 122.652 121.223 -0.344 0.000 2.093 515 L HA -0.132 4.160 4.340 -0.081 0.000 0.208 515 L C 2.561 179.131 176.870 -0.501 0.000 1.085 515 L CA 1.914 56.500 54.840 -0.425 0.000 0.755 515 L CB -0.685 41.132 42.059 -0.403 0.000 0.904 515 L HN 0.286 nan 8.230 nan 0.000 0.435 516 T N -3.504 110.697 114.554 -0.589 0.000 2.915 516 T HA -0.232 4.070 4.350 -0.081 0.000 0.269 516 T C 1.778 176.288 174.700 -0.317 0.000 1.071 516 T CA 1.330 63.083 62.100 -0.578 0.000 1.132 516 T CB -0.417 68.136 68.868 -0.524 0.000 0.878 516 T HN 0.555 nan 8.240 nan 0.000 0.479 517 Q N 0.244 119.891 119.800 -0.255 0.000 2.079 517 Q HA -0.053 4.238 4.340 -0.081 0.000 0.200 517 Q C 2.173 178.107 176.000 -0.110 0.000 0.974 517 Q CA 1.182 56.917 55.803 -0.113 0.000 0.840 517 Q CB -0.159 28.567 28.738 -0.021 0.000 0.898 517 Q HN 0.475 nan 8.270 nan 0.000 0.430 518 I N 0.840 121.312 120.570 -0.163 0.000 2.202 518 I HA -0.264 3.857 4.170 -0.081 0.000 0.242 518 I C 2.303 178.318 176.117 -0.171 0.000 1.091 518 I CA 1.178 62.385 61.300 -0.156 0.000 1.368 518 I CB -1.036 36.852 38.000 -0.186 0.000 1.058 518 I HN 0.363 nan 8.210 nan 0.000 0.410 519 L N -0.153 120.930 121.223 -0.233 0.000 2.131 519 L HA -0.184 4.108 4.340 -0.081 0.000 0.210 519 L C 2.578 179.354 176.870 -0.156 0.000 1.092 519 L CA 0.791 55.496 54.840 -0.224 0.000 0.759 519 L CB -0.481 41.388 42.059 -0.316 0.000 0.903 519 L HN 0.050 nan 8.230 nan 0.000 0.435 520 V N -0.610 119.225 119.914 -0.132 0.000 2.446 520 V HA -0.162 3.909 4.120 -0.081 0.000 0.244 520 V C 2.272 178.343 176.094 -0.038 0.000 1.039 520 V CA 1.288 63.542 62.300 -0.076 0.000 1.045 520 V CB -0.083 31.706 31.823 -0.057 0.000 0.681 520 V HN 0.402 nan 8.190 nan 0.000 0.459 521 E N 0.387 120.568 120.200 -0.032 0.000 2.077 521 E HA -0.197 4.105 4.350 -0.081 0.000 0.193 521 E C 2.085 178.669 176.600 -0.025 0.000 0.989 521 E CA 1.872 58.270 56.400 -0.003 0.000 0.800 521 E CB -0.194 29.501 29.700 -0.007 0.000 0.746 521 E HN 0.753 nan 8.360 nan 0.000 0.452 522 T N -2.062 112.456 114.554 -0.060 0.000 3.129 522 T HA 0.062 4.363 4.350 -0.081 0.000 0.251 522 T C 0.330 174.991 174.700 -0.065 0.000 1.117 522 T CA 0.156 62.214 62.100 -0.070 0.000 1.034 522 T CB -0.064 68.743 68.868 -0.102 0.000 0.968 522 T HN 0.146 nan 8.240 nan 0.000 0.526 523 E N 0.016 120.182 120.200 -0.057 0.000 2.586 523 E HA -0.180 4.122 4.350 -0.081 0.000 0.259 523 E C 0.687 177.247 176.600 -0.066 0.000 1.107 523 E CA 0.323 56.693 56.400 -0.050 0.000 0.754 523 E CB -1.827 27.855 29.700 -0.031 0.000 1.335 523 E HN 0.558 nan 8.360 nan 0.000 0.411 524 L N -0.901 120.267 121.223 -0.092 0.000 2.095 524 L HA 0.140 4.431 4.340 -0.081 0.000 0.204 524 L C 1.235 178.054 176.870 -0.086 0.000 1.080 524 L CA 1.100 55.879 54.840 -0.103 0.000 0.759 524 L CB 0.182 42.154 42.059 -0.145 0.000 0.914 524 L HN 0.302 nan 8.230 nan 0.000 0.439 525 M N -0.993 118.549 119.600 -0.097 0.000 2.426 525 M HA 0.372 4.804 4.480 -0.081 0.000 0.289 525 M C -2.784 173.446 176.300 -0.116 0.000 1.168 525 M CA -1.488 53.756 55.300 -0.094 0.000 0.933 525 M CB 2.440 34.997 32.600 -0.072 0.000 1.750 525 M HN -0.338 nan 8.290 nan 0.000 0.494 526 P HA 0.111 nan 4.420 nan 0.000 0.271 526 P C -0.178 177.016 177.300 -0.177 0.000 1.216 526 P CA 0.139 63.133 63.100 -0.177 0.000 0.776 526 P CB 0.604 32.085 31.700 -0.364 0.000 0.881 527 E N 2.259 122.441 120.200 -0.029 0.000 2.070 527 E HA -0.309 3.993 4.350 -0.081 0.000 0.197 527 E C 1.595 178.318 176.600 0.206 0.000 1.004 527 E CA 1.398 57.844 56.400 0.076 0.000 0.805 527 E CB -0.187 29.619 29.700 0.176 0.000 0.744 527 E HN 0.622 nan 8.360 nan 0.000 0.451 528 H N -0.640 118.570 119.070 0.232 0.000 2.457 528 H HA -0.060 4.444 4.556 -0.086 0.000 0.294 528 H C 1.227 176.720 175.328 0.275 0.000 1.064 528 H CA 1.216 57.460 56.048 0.326 0.000 1.330 528 H CB -0.217 29.693 29.762 0.248 0.000 1.395 528 H HN 0.168 nan 8.280 nan 0.000 0.541 529 D N 0.661 120.881 120.400 -0.300 0.000 2.183 529 D HA -0.083 4.509 4.640 -0.081 0.000 0.203 529 D C 1.943 178.179 176.300 -0.107 0.000 0.969 529 D CA 0.484 54.374 54.000 -0.183 0.000 0.842 529 D CB -0.556 40.093 40.800 -0.251 0.000 0.957 529 D HN 0.337 nan 8.370 nan 0.000 0.484 530 F N -0.481 119.312 119.950 -0.260 0.000 2.146 530 F HA -0.100 4.378 4.527 -0.082 0.000 0.298 530 F C 1.822 177.377 175.800 -0.409 0.000 1.096 530 F CA 1.284 59.043 58.000 -0.401 0.000 1.275 530 F CB -0.380 38.255 39.000 -0.608 0.000 1.008 530 F HN -0.051 nan 8.300 nan 0.000 0.480 531 W N 0.487 121.750 121.300 -0.062 0.000 2.436 531 W HA -0.001 4.605 4.660 -0.090 0.000 0.284 531 W C 2.721 179.016 176.519 -0.372 0.000 1.225 531 W CA 0.811 58.093 57.345 -0.105 0.000 1.271 531 W CB -0.364 29.253 29.460 0.262 0.000 1.114 531 W HN -0.137 nan 8.180 nan 0.000 0.559 532 R N 0.972 121.220 120.500 -0.420 0.000 2.096 532 R HA -0.172 4.119 4.340 -0.081 0.000 0.235 532 R C 2.085 178.063 176.300 -0.536 0.000 1.127 532 R CA 1.446 56.894 56.100 -1.087 0.000 0.968 532 R CB -0.668 29.240 30.300 -0.652 0.000 0.861 532 R HN 0.310 nan 8.270 nan 0.000 0.440 533 L N 0.471 121.460 121.223 -0.391 0.000 1.994 533 L HA -0.157 4.135 4.340 -0.081 0.000 0.208 533 L C 2.186 178.860 176.870 -0.327 0.000 1.071 533 L CA 1.271 55.913 54.840 -0.329 0.000 0.745 533 L CB -0.288 41.560 42.059 -0.351 0.000 0.892 533 L HN 0.017 nan 8.230 nan 0.000 0.431 534 V N 0.475 120.098 119.914 -0.484 0.000 2.282 534 V HA -0.351 3.720 4.120 -0.081 0.000 0.249 534 V C 2.820 178.898 176.094 -0.026 0.000 1.057 534 V CA 1.896 64.013 62.300 -0.305 0.000 1.032 534 V CB -1.089 30.518 31.823 -0.360 0.000 0.645 534 V HN 0.640 nan 8.190 nan 0.000 0.447 535 A N 0.142 122.970 122.820 0.014 0.000 1.969 535 A HA -0.054 4.217 4.320 -0.081 0.000 0.218 535 A C 2.362 180.067 177.584 0.202 0.000 1.169 535 A CA 1.772 53.947 52.037 0.230 0.000 0.635 535 A CB -0.995 18.192 19.000 0.313 0.000 0.810 535 A HN 0.553 nan 8.150 nan 0.000 0.445 536 G N -0.957 107.850 108.800 0.011 0.000 2.448 536 G HA2 -0.123 3.789 3.960 -0.081 0.000 0.218 536 G HA3 -0.123 3.789 3.960 -0.081 0.000 0.218 536 G C 1.655 176.590 174.900 0.058 0.000 1.135 536 G CA 0.436 45.546 45.100 0.017 0.000 0.784 536 G HN 0.377 nan 8.290 nan 0.000 0.543 537 R N 0.284 120.812 120.500 0.047 0.000 2.073 537 R HA 0.152 4.443 4.340 -0.081 0.000 0.229 537 R C 2.517 178.900 176.300 0.139 0.000 1.120 537 R CA 0.476 56.620 56.100 0.074 0.000 0.967 537 R CB -0.741 29.575 30.300 0.026 0.000 0.862 537 R HN 0.430 nan 8.270 nan 0.000 0.436 538 I N 0.787 121.452 120.570 0.159 0.000 2.202 538 I HA -0.208 3.914 4.170 -0.081 0.000 0.242 538 I C 2.534 178.799 176.117 0.247 0.000 1.091 538 I CA 1.319 62.736 61.300 0.194 0.000 1.368 538 I CB -0.540 37.566 38.000 0.177 0.000 1.058 538 I HN 0.058 nan 8.210 nan 0.000 0.410 539 A N 0.949 123.938 122.820 0.282 0.000 1.902 539 A HA -0.156 4.116 4.320 -0.081 0.000 0.217 539 A C 2.564 180.201 177.584 0.088 0.000 1.181 539 A CA 1.895 54.026 52.037 0.157 0.000 0.623 539 A CB -0.809 18.245 19.000 0.091 0.000 0.818 539 A HN 0.434 nan 8.150 nan 0.000 0.443 540 A N -1.345 121.542 122.820 0.112 0.000 1.902 540 A HA -0.124 4.148 4.320 -0.081 0.000 0.217 540 A C 2.160 179.828 177.584 0.139 0.000 1.181 540 A CA 1.702 53.801 52.037 0.103 0.000 0.623 540 A CB -0.876 18.188 19.000 0.107 0.000 0.818 540 A HN 0.798 nan 8.150 nan 0.000 0.443 541 Y N 0.449 120.794 120.300 0.074 0.000 2.145 541 Y HA -0.255 4.247 4.550 -0.081 0.000 0.286 541 Y C 2.504 178.451 175.900 0.078 0.000 1.145 541 Y CA 2.359 60.520 58.100 0.102 0.000 1.148 541 Y CB -0.441 38.026 38.460 0.012 0.000 0.981 541 Y HN 0.421 nan 8.280 nan 0.000 0.507 542 Q N -0.064 119.694 119.800 -0.071 0.000 2.084 542 Q HA -0.273 4.019 4.340 -0.081 0.000 0.202 542 Q C 2.263 178.199 176.000 -0.107 0.000 0.978 542 Q CA 2.071 57.668 55.803 -0.344 0.000 0.844 542 Q CB -0.222 28.176 28.738 -0.567 0.000 0.898 542 Q HN 0.662 nan 8.270 nan 0.000 0.426 543 Q N -0.301 119.466 119.800 -0.055 0.000 2.170 543 Q HA -0.126 4.166 4.340 -0.081 0.000 0.203 543 Q C 1.800 177.770 176.000 -0.050 0.000 0.976 543 Q CA 1.258 57.046 55.803 -0.025 0.000 0.858 543 Q CB -0.086 28.645 28.738 -0.013 0.000 0.907 543 Q HN 0.337 nan 8.270 nan 0.000 0.433 544 A N 0.036 122.805 122.820 -0.086 0.000 2.169 544 A HA -0.047 4.224 4.320 -0.081 0.000 0.212 544 A C 0.365 177.685 177.584 -0.440 0.000 1.153 544 A CA 0.372 52.294 52.037 -0.193 0.000 0.756 544 A CB 0.127 19.049 19.000 -0.131 0.000 0.813 544 A HN 0.312 nan 8.150 nan 0.000 0.471 545 H N -0.982 117.947 119.070 -0.235 0.000 2.379 545 H HA 0.177 4.684 4.556 -0.081 0.000 0.229 545 H C -2.244 173.053 175.328 -0.051 0.000 1.423 545 H CA -1.315 54.614 56.048 -0.199 0.000 1.375 545 H CB 0.716 30.236 29.762 -0.402 0.000 1.592 545 H HN 0.279 nan 8.280 nan 0.000 0.507 546 P HA -0.161 nan 4.420 nan 0.000 0.221 546 P C 1.934 179.215 177.300 -0.032 0.000 1.150 546 P CA 0.781 63.909 63.100 0.047 0.000 0.800 546 P CB 0.341 32.041 31.700 -0.001 0.000 0.787 547 Q N 0.617 120.377 119.800 -0.067 0.000 2.364 547 Q HA -0.131 4.161 4.340 -0.081 0.000 0.209 547 Q C 1.073 176.949 176.000 -0.207 0.000 0.977 547 Q CA 1.334 57.073 55.803 -0.107 0.000 0.885 547 Q CB -0.527 28.167 28.738 -0.074 0.000 0.941 547 Q HN 0.289 nan 8.270 nan 0.000 0.464 548 R N 0.718 120.997 120.500 -0.369 0.000 2.702 548 R HA 0.157 4.449 4.340 -0.081 0.000 0.314 548 R C 1.375 177.046 176.300 -1.048 0.000 1.152 548 R CA -0.257 55.461 56.100 -0.638 0.000 1.097 548 R CB 0.041 29.933 30.300 -0.680 0.000 1.343 548 R HN 0.116 nan 8.270 nan 0.000 0.575 549 L N 2.092 122.975 121.223 -0.567 0.000 2.127 549 L HA -0.202 4.090 4.340 -0.081 0.000 0.211 549 L C 1.783 178.524 176.870 -0.216 0.000 1.089 549 L CA 1.990 56.659 54.840 -0.286 0.000 0.757 549 L CB -0.335 41.690 42.059 -0.057 0.000 0.899 549 L HN 0.252 nan 8.230 nan 0.000 0.434 550 D N -0.722 119.547 120.400 -0.219 0.000 2.123 550 D HA -0.293 4.299 4.640 -0.081 0.000 0.196 550 D C 1.994 178.216 176.300 -0.129 0.000 0.992 550 D CA 1.662 55.579 54.000 -0.138 0.000 0.833 550 D CB -0.413 40.314 40.800 -0.121 0.000 0.954 550 D HN 0.411 nan 8.370 nan 0.000 0.455 551 K N -0.645 119.636 120.400 -0.199 0.000 2.116 551 K HA -0.038 4.234 4.320 -0.081 0.000 0.203 551 K C 2.372 179.074 176.600 0.170 0.000 1.052 551 K CA 0.430 56.710 56.287 -0.012 0.000 0.952 551 K CB -0.140 32.378 32.500 0.029 0.000 0.729 551 K HN 0.256 nan 8.250 nan 0.000 0.446 552 Y N 0.214 120.485 120.300 -0.047 0.000 2.207 552 Y HA -0.216 4.286 4.550 -0.080 0.000 0.287 552 Y C 2.356 178.324 175.900 0.113 0.000 1.156 552 Y CA 0.646 58.724 58.100 -0.036 0.000 1.182 552 Y CB 0.007 38.391 38.460 -0.126 0.000 0.979 552 Y HN 0.029 nan 8.280 nan 0.000 0.521 553 R N -0.045 120.565 120.500 0.183 0.000 2.075 553 R HA -0.093 4.199 4.340 -0.081 0.000 0.226 553 R C 2.373 178.708 176.300 0.059 0.000 1.114 553 R CA 0.929 57.098 56.100 0.115 0.000 0.972 553 R CB -0.258 30.070 30.300 0.047 0.000 0.869 553 R HN 0.263 nan 8.270 nan 0.000 0.437 554 R N 0.197 120.671 120.500 -0.043 0.000 2.090 554 R HA -0.079 4.212 4.340 -0.081 0.000 0.228 554 R C 0.030 176.115 176.300 -0.357 0.000 1.110 554 R CA 1.219 57.153 56.100 -0.277 0.000 0.973 554 R CB 0.194 30.192 30.300 -0.503 0.000 0.869 554 R HN 0.176 nan 8.270 nan 0.000 0.440 555 Y N 0.886 121.353 120.300 0.279 0.000 2.960 555 Y HA 0.188 4.689 4.550 -0.081 0.000 0.343 555 Y C -0.855 175.245 175.900 0.334 0.000 1.106 555 Y CA -1.207 57.079 58.100 0.310 0.000 1.221 555 Y CB 0.772 39.493 38.460 0.435 0.000 1.232 555 Y HN -0.049 nan 8.280 nan 0.000 0.577 556 D N 2.642 123.253 120.400 0.353 0.000 2.344 556 D HA 0.077 4.668 4.640 -0.081 0.000 0.253 556 D C 0.723 177.232 176.300 0.349 0.000 1.255 556 D CA 0.363 54.566 54.000 0.338 0.000 0.894 556 D CB 0.912 41.868 40.800 0.260 0.000 1.067 556 D HN 0.562 nan 8.370 nan 0.000 0.492 557 L N 2.924 124.316 121.223 0.283 0.000 2.376 557 L HA -0.026 4.265 4.340 -0.081 0.000 0.219 557 L C 1.012 177.898 176.870 0.025 0.000 1.133 557 L CA 0.503 55.387 54.840 0.074 0.000 0.816 557 L CB -0.119 41.833 42.059 -0.180 0.000 0.933 557 L HN 0.420 nan 8.230 nan 0.000 0.449 558 F N -0.106 120.003 119.950 0.265 0.000 2.750 558 F HA 0.336 4.814 4.527 -0.082 0.000 0.297 558 F C 1.256 177.142 175.800 0.142 0.000 1.138 558 F CA -0.684 57.441 58.000 0.208 0.000 1.346 558 F CB -0.320 38.780 39.000 0.167 0.000 0.965 558 F HN -0.129 nan 8.300 nan 0.000 0.514 559 A N 0.917 123.889 122.820 0.252 0.000 2.425 559 A HA 0.248 4.520 4.320 -0.081 0.000 0.242 559 A C -1.322 176.284 177.584 0.037 0.000 1.077 559 A CA -0.961 51.153 52.037 0.130 0.000 0.781 559 A CB 0.052 19.110 19.000 0.097 0.000 1.020 559 A HN 0.117 nan 8.150 nan 0.000 0.494 560 P HA -0.098 nan 4.420 nan 0.000 0.214 560 P C -0.051 177.199 177.300 -0.083 0.000 1.163 560 P CA 1.972 65.057 63.100 -0.025 0.000 0.883 560 P CB -0.073 31.616 31.700 -0.019 0.000 0.788 561 D N -2.182 118.149 120.400 -0.115 0.000 2.533 561 D HA 0.552 5.144 4.640 -0.081 0.000 0.247 561 D C -0.204 175.910 176.300 -0.310 0.000 1.056 561 D CA -0.935 52.962 54.000 -0.173 0.000 1.054 561 D CB 0.855 41.592 40.800 -0.106 0.000 1.400 561 D HN 0.004 nan 8.370 nan 0.000 0.533 562 M N -1.366 118.018 119.600 -0.360 0.000 2.622 562 M HA 0.497 4.928 4.480 -0.081 0.000 0.276 562 M C -1.262 174.900 176.300 -0.230 0.000 1.265 562 M CA -1.151 53.829 55.300 -0.533 0.000 0.850 562 M CB 1.688 33.573 32.600 -1.191 0.000 1.720 562 M HN 0.334 nan 8.290 nan 0.000 0.465 563 I N 2.143 122.624 120.570 -0.149 0.000 2.648 563 I HA 0.025 4.146 4.170 -0.081 0.000 0.284 563 I C -0.463 175.716 176.117 0.102 0.000 1.153 563 I CA 0.263 61.545 61.300 -0.030 0.000 1.426 563 I CB 0.203 38.152 38.000 -0.084 0.000 1.381 563 I HN 0.609 nan 8.210 nan 0.000 0.571 564 H N 5.888 124.971 119.070 0.022 0.000 2.638 564 H HA 0.319 4.827 4.556 -0.079 0.000 0.303 564 H C -0.733 174.657 175.328 0.103 0.000 1.034 564 H CA -0.566 55.529 56.048 0.077 0.000 1.225 564 H CB 1.226 31.039 29.762 0.085 0.000 1.394 564 H HN 0.438 nan 8.280 nan 0.000 0.477 565 S N 4.489 120.328 115.700 0.233 0.000 2.438 565 S HA 0.312 4.733 4.470 -0.081 0.000 0.293 565 S C -0.398 174.214 174.600 0.020 0.000 1.141 565 S CA -0.669 57.583 58.200 0.086 0.000 1.080 565 S CB -0.356 62.942 63.200 0.163 0.000 0.978 565 S HN 0.723 nan 8.310 nan 0.000 0.479 566 C N 7.827 127.072 119.300 -0.091 0.000 2.192 566 C HA 0.315 4.726 4.460 -0.081 0.000 0.337 566 C C 2.053 177.074 174.990 0.052 0.000 1.103 566 C CA -0.760 58.238 59.018 -0.033 0.000 1.581 566 C CB -1.842 25.854 27.740 -0.075 0.000 2.070 566 C HN 0.925 nan 8.230 nan 0.000 0.485 567 L N 2.150 123.395 121.223 0.037 0.000 1.989 567 L HA -0.175 4.116 4.340 -0.081 0.000 0.211 567 L C 2.404 179.324 176.870 0.082 0.000 1.071 567 L CA 1.568 56.371 54.840 -0.062 0.000 0.749 567 L CB -0.456 41.266 42.059 -0.563 0.000 0.890 567 L HN 0.710 nan 8.230 nan 0.000 0.431 568 N N 0.138 118.885 118.700 0.080 0.000 2.104 568 N HA -0.185 4.507 4.740 -0.081 0.000 0.190 568 N C 1.938 177.564 175.510 0.194 0.000 1.024 568 N CA 1.262 54.467 53.050 0.257 0.000 0.853 568 N CB -0.208 38.482 38.487 0.339 0.000 1.008 568 N HN 0.334 nan 8.380 nan 0.000 0.424 569 R N 0.712 121.288 120.500 0.127 0.000 2.127 569 R HA -0.008 4.284 4.340 -0.081 0.000 0.238 569 R C 2.260 178.594 176.300 0.056 0.000 1.134 569 R CA 0.722 56.857 56.100 0.058 0.000 0.975 569 R CB -0.164 30.160 30.300 0.040 0.000 0.865 569 R HN 0.234 nan 8.270 nan 0.000 0.447 570 L N -0.027 121.256 121.223 0.100 0.000 2.131 570 L HA -0.138 4.153 4.340 -0.081 0.000 0.206 570 L C 2.745 179.685 176.870 0.118 0.000 1.087 570 L CA 1.033 55.935 54.840 0.103 0.000 0.767 570 L CB -0.389 41.747 42.059 0.128 0.000 0.917 570 L HN 0.252 nan 8.230 nan 0.000 0.441 571 Q N 0.741 120.657 119.800 0.193 0.000 2.050 571 Q HA -0.226 4.065 4.340 -0.081 0.000 0.202 571 Q C 2.324 178.363 176.000 0.065 0.000 0.980 571 Q CA 1.702 57.603 55.803 0.165 0.000 0.840 571 Q CB -0.142 28.766 28.738 0.284 0.000 0.898 571 Q HN 0.474 nan 8.270 nan 0.000 0.424 572 L N 1.005 122.226 121.223 -0.004 0.000 2.187 572 L HA -0.088 4.204 4.340 -0.081 0.000 0.213 572 L C 1.490 178.310 176.870 -0.083 0.000 1.100 572 L CA 0.289 55.036 54.840 -0.154 0.000 0.765 572 L CB -0.677 41.231 42.059 -0.252 0.000 0.904 572 L HN 0.237 nan 8.230 nan 0.000 0.437 592 P HA 0.261 nan 4.420 nan 0.000 0.266 592 P C -0.219 177.140 177.300 0.099 0.000 1.195 592 P CA -0.061 63.009 63.100 -0.049 0.000 0.768 592 P CB 0.230 31.837 31.700 -0.156 0.000 0.838 593 N N 1.029 119.757 118.700 0.047 0.000 2.329 593 N HA 0.021 4.713 4.740 -0.081 0.000 0.237 593 N C -0.215 175.331 175.510 0.060 0.000 1.258 593 N CA 0.382 53.458 53.050 0.044 0.000 0.866 593 N CB -0.012 38.459 38.487 -0.027 0.000 1.102 593 N HN 0.335 nan 8.380 nan 0.000 0.440 594 L N 2.659 123.887 121.223 0.008 0.000 2.325 594 L HA 0.426 4.717 4.340 -0.081 0.000 0.279 594 L C -2.000 174.816 176.870 -0.090 0.000 1.054 594 L CA -1.980 52.833 54.840 -0.044 0.000 0.804 594 L CB 1.530 43.506 42.059 -0.138 0.000 1.200 594 L HN 0.345 nan 8.230 nan 0.000 0.436 595 P HA -0.018 nan 4.420 nan 0.000 0.264 595 P C -0.941 176.266 177.300 -0.155 0.000 1.193 595 P CA -0.130 62.909 63.100 -0.103 0.000 0.763 595 P CB 0.295 31.945 31.700 -0.083 0.000 0.810 596 N N 5.216 123.812 118.700 -0.173 0.000 2.442 596 N HA 0.086 4.777 4.740 -0.081 0.000 0.265 596 N C -1.616 173.772 175.510 -0.203 0.000 1.138 596 N CA -2.046 50.892 53.050 -0.186 0.000 0.956 596 N CB 0.167 38.548 38.487 -0.176 0.000 1.067 596 N HN 0.170 nan 8.380 nan 0.000 0.474 597 P HA -0.083 nan 4.420 nan 0.000 0.219 597 P C 0.880 177.982 177.300 -0.330 0.000 1.146 597 P CA 1.156 63.846 63.100 -0.683 0.000 0.808 597 P CB 0.008 30.592 31.700 -1.859 0.000 0.779 598 I N -6.090 114.443 120.570 -0.062 0.000 3.976 598 I HA 0.420 4.542 4.170 -0.081 0.000 0.337 598 I C 1.612 177.941 176.117 0.353 0.000 1.359 598 I CA -0.073 61.441 61.300 0.357 0.000 1.098 598 I CB -0.270 37.978 38.000 0.413 0.000 1.027 598 I HN -0.269 nan 8.210 nan 0.000 0.394 599 A N 1.588 124.485 122.820 0.128 0.000 2.019 599 A HA -0.195 4.076 4.320 -0.081 0.000 0.219 599 A C 2.322 179.945 177.584 0.065 0.000 1.164 599 A CA 1.696 53.819 52.037 0.143 0.000 0.644 599 A CB -1.146 17.870 19.000 0.026 0.000 0.805 599 A HN 0.866 nan 8.150 nan 0.000 0.449 600 C N -2.541 116.669 119.300 -0.151 0.000 2.500 600 C HA 0.447 4.859 4.460 -0.081 0.000 0.273 600 C C 0.987 175.785 174.990 -0.320 0.000 1.428 600 C CA -1.106 57.726 59.018 -0.310 0.000 1.766 600 C CB -1.883 25.555 27.740 -0.504 0.000 1.817 600 C HN 0.268 nan 8.230 nan 0.000 0.543 601 F N 0.000 120.053 119.950 0.172 0.000 2.286 601 F HA 0.000 4.477 4.527 -0.084 0.000 0.279 601 F CA 0.000 58.081 58.000 0.134 0.000 1.383 601 F CB 0.000 39.138 39.000 0.230 0.000 1.145 601 F HN 0.000 nan 8.300 nan 0.000 0.574