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 2w71_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPGSDGPLGD DMDKNRAIAK DATA SEQUENCE RIGYPVIIKA SGGGGGRGMR VVRGDAELAQ SISMTRAEAK AAFSNDMVYM DATA SEQUENCE EKYLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVEHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKLGLQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 2.855 124.083 121.223 0.008 0.000 2.540 2 L HA 0.039 4.386 4.340 0.010 0.000 0.276 2 L C 0.975 177.855 176.870 0.017 0.000 1.212 2 L CA 0.191 55.039 54.840 0.014 0.000 0.893 2 L CB 0.044 42.112 42.059 0.015 0.000 1.138 2 L HN 0.827 nan 8.230 nan 0.000 0.491 3 D N 2.427 122.840 120.400 0.021 0.000 2.097 3 D HA -0.112 4.535 4.640 0.010 0.000 0.195 3 D C 0.544 176.858 176.300 0.023 0.000 0.989 3 D CA 1.511 55.523 54.000 0.021 0.000 0.827 3 D CB 0.375 41.189 40.800 0.024 0.000 0.966 3 D HN 0.501 nan 8.370 nan 0.000 0.456 4 K N -0.465 119.953 120.400 0.030 0.000 2.561 4 K HA 0.357 4.683 4.320 0.010 0.000 0.254 4 K C -1.591 175.028 176.600 0.030 0.000 0.942 4 K CA -0.812 55.492 56.287 0.028 0.000 0.818 4 K CB 1.186 33.705 32.500 0.032 0.000 1.306 4 K HN 0.172 nan 8.250 nan 0.000 0.435 5 I N 0.240 120.822 120.570 0.020 0.000 2.785 5 I HA 0.547 4.723 4.170 0.010 0.000 0.302 5 I C -1.046 175.072 176.117 0.002 0.000 1.069 5 I CA -1.103 60.206 61.300 0.014 0.000 1.045 5 I CB 2.190 40.203 38.000 0.022 0.000 1.236 5 I HN 0.181 nan 8.210 nan 0.000 0.429 6 V N 5.833 125.737 119.914 -0.017 0.000 2.461 6 V HA 0.304 4.430 4.120 0.010 0.000 0.275 6 V C 0.356 176.457 176.094 0.013 0.000 1.047 6 V CA -0.246 62.045 62.300 -0.014 0.000 0.955 6 V CB 1.099 32.890 31.823 -0.054 0.000 0.988 6 V HN 0.500 nan 8.190 nan 0.000 0.471 7 I N 4.812 125.392 120.570 0.017 0.000 2.278 7 I HA 0.291 4.468 4.170 0.010 0.000 0.296 7 I C 0.981 177.095 176.117 -0.005 0.000 1.121 7 I CA -0.012 61.280 61.300 -0.014 0.000 1.267 7 I CB 0.903 38.873 38.000 -0.050 0.000 1.447 7 I HN 0.679 nan 8.210 nan 0.000 0.509 8 A N 6.180 129.006 122.820 0.010 0.000 3.118 8 A HA 0.320 4.646 4.320 0.010 0.000 0.256 8 A C 0.192 177.738 177.584 -0.063 0.000 1.667 8 A CA 0.032 52.079 52.037 0.016 0.000 1.338 8 A CB -0.586 18.472 19.000 0.096 0.000 1.127 8 A HN 0.783 nan 8.150 nan 0.000 0.634 9 N N 0.031 118.644 118.700 -0.145 0.000 3.449 9 N HA 0.424 5.170 4.740 0.010 0.000 0.312 9 N C -0.959 174.256 175.510 -0.492 0.000 1.557 9 N CA -0.367 52.473 53.050 -0.350 0.000 0.864 9 N CB 1.257 39.565 38.487 -0.299 0.000 1.799 9 N HN 0.649 nan 8.380 nan 0.000 0.554 10 R N -0.990 119.144 120.500 -0.609 0.000 0.000 10 R HA 0.705 5.051 4.340 0.010 0.000 0.000 10 R C 0.553 176.520 176.300 -0.554 0.000 0.000 10 R CA -0.040 55.711 56.100 -0.583 0.000 0.000 10 R CB 0.160 29.938 30.300 -0.871 0.000 0.000 10 R HN 0.678 nan 8.270 nan 0.000 0.000 11 G N 1.024 109.470 108.800 -0.590 0.000 2.566 11 G HA2 -0.470 3.496 3.960 0.010 0.000 0.280 11 G HA3 -0.470 3.496 3.960 0.010 0.000 0.280 11 G C 0.673 175.196 174.900 -0.628 0.000 1.225 11 G CA 1.083 45.586 45.100 -0.996 0.000 0.966 11 G HN 1.010 nan 8.290 nan 0.000 0.560 12 E N -0.276 119.748 120.200 -0.293 0.000 2.106 12 E HA 0.070 4.426 4.350 0.010 0.000 0.192 12 E C 2.479 178.983 176.600 -0.161 0.000 0.984 12 E CA 2.002 58.361 56.400 -0.068 0.000 0.806 12 E CB -0.167 29.544 29.700 0.019 0.000 0.750 12 E HN 0.754 nan 8.360 nan 0.000 0.458 13 I N 0.774 121.201 120.570 -0.238 0.000 2.439 13 I HA 0.009 4.185 4.170 0.010 0.000 0.251 13 I C 2.192 178.074 176.117 -0.392 0.000 1.139 13 I CA 1.153 62.274 61.300 -0.299 0.000 1.438 13 I CB -0.566 37.060 38.000 -0.624 0.000 1.085 13 I HN 0.238 nan 8.210 nan 0.000 0.427 14 A N 0.040 122.547 122.820 -0.521 0.000 1.902 14 A HA -0.181 4.145 4.320 0.010 0.000 0.217 14 A C 2.207 179.475 177.584 -0.527 0.000 1.181 14 A CA 1.800 53.418 52.037 -0.699 0.000 0.623 14 A CB -1.049 17.171 19.000 -1.301 0.000 0.818 14 A HN 0.463 nan 8.150 nan 0.000 0.443 15 L N -0.125 120.881 121.223 -0.360 0.000 2.046 15 L HA -0.107 4.239 4.340 0.010 0.000 0.208 15 L C 2.406 179.215 176.870 -0.102 0.000 1.077 15 L CA 2.469 57.237 54.840 -0.120 0.000 0.747 15 L CB -0.705 41.327 42.059 -0.044 0.000 0.896 15 L HN 0.438 nan 8.230 nan 0.000 0.432 16 R N -0.060 120.368 120.500 -0.120 0.000 2.091 16 R HA -0.149 4.197 4.340 0.010 0.000 0.238 16 R C 2.130 178.367 176.300 -0.104 0.000 1.136 16 R CA 2.176 58.235 56.100 -0.069 0.000 0.959 16 R CB -0.723 29.572 30.300 -0.008 0.000 0.856 16 R HN 0.522 nan 8.270 nan 0.000 0.437 17 I N 0.105 120.553 120.570 -0.203 0.000 2.252 17 I HA -0.205 3.971 4.170 0.010 0.000 0.245 17 I C 2.299 178.335 176.117 -0.134 0.000 1.102 17 I CA 0.960 62.114 61.300 -0.244 0.000 1.385 17 I CB -0.280 37.449 38.000 -0.452 0.000 1.064 17 I HN 0.224 nan 8.210 nan 0.000 0.414 18 L N 0.857 122.018 121.223 -0.104 0.000 2.042 18 L HA -0.251 4.095 4.340 0.010 0.000 0.210 18 L C 2.811 179.669 176.870 -0.019 0.000 1.076 18 L CA 1.697 56.518 54.840 -0.032 0.000 0.749 18 L CB -0.292 41.782 42.059 0.024 0.000 0.893 18 L HN 0.109 nan 8.230 nan 0.000 0.432 19 R N -0.388 120.099 120.500 -0.022 0.000 2.081 19 R HA -0.150 4.196 4.340 0.010 0.000 0.235 19 R C 2.339 178.636 176.300 -0.005 0.000 1.131 19 R CA 1.338 57.435 56.100 -0.006 0.000 0.960 19 R CB -0.632 29.668 30.300 0.000 0.000 0.856 19 R HN 0.557 nan 8.270 nan 0.000 0.436 20 A N 0.677 123.488 122.820 -0.015 0.000 1.902 20 A HA -0.188 4.138 4.320 0.010 0.000 0.217 20 A C 2.436 180.017 177.584 -0.005 0.000 1.181 20 A CA 1.472 53.504 52.037 -0.008 0.000 0.623 20 A CB -0.852 18.139 19.000 -0.016 0.000 0.818 20 A HN 0.452 nan 8.150 nan 0.000 0.443 21 C N -0.654 118.639 119.300 -0.011 0.000 2.413 21 C HA -0.108 4.358 4.460 0.010 0.000 0.276 21 C C 2.730 177.721 174.990 0.002 0.000 1.236 21 C CA 1.401 60.418 59.018 -0.002 0.000 1.735 21 C CB -1.069 26.669 27.740 -0.004 0.000 2.031 21 C HN 0.620 nan 8.230 nan 0.000 0.474 22 K N 0.506 120.907 120.400 0.002 0.000 2.103 22 K HA -0.172 4.154 4.320 0.010 0.000 0.207 22 K C 1.909 178.512 176.600 0.006 0.000 1.048 22 K CA 1.440 57.730 56.287 0.005 0.000 0.930 22 K CB -0.254 32.249 32.500 0.005 0.000 0.716 22 K HN 0.609 nan 8.250 nan 0.000 0.444 23 E N 0.539 120.743 120.200 0.006 0.000 2.118 23 E HA -0.165 4.191 4.350 0.010 0.000 0.195 23 E C 1.613 178.217 176.600 0.007 0.000 0.992 23 E CA 0.903 57.308 56.400 0.007 0.000 0.804 23 E CB 0.013 29.718 29.700 0.008 0.000 0.741 23 E HN 0.276 nan 8.360 nan 0.000 0.458 24 L N -0.595 120.631 121.223 0.006 0.000 2.592 24 L HA 0.183 4.529 4.340 0.010 0.000 0.227 24 L C 1.206 178.080 176.870 0.006 0.000 1.127 24 L CA 0.199 55.043 54.840 0.006 0.000 0.884 24 L CB 0.248 42.311 42.059 0.007 0.000 1.065 24 L HN 0.249 nan 8.230 nan 0.000 0.457 25 G N 1.246 110.050 108.800 0.006 0.000 2.160 25 G HA2 -0.290 3.676 3.960 0.010 0.000 0.251 25 G HA3 -0.290 3.676 3.960 0.010 0.000 0.251 25 G C 0.180 175.084 174.900 0.008 0.000 1.008 25 G CA -0.120 44.984 45.100 0.006 0.000 0.724 25 G HN 0.319 nan 8.290 nan 0.000 0.514 26 I N 0.762 121.337 120.570 0.008 0.000 2.352 26 I HA 0.220 4.396 4.170 0.010 0.000 0.290 26 I C 0.954 177.078 176.117 0.011 0.000 1.036 26 I CA -0.497 60.810 61.300 0.010 0.000 1.336 26 I CB 0.871 38.878 38.000 0.011 0.000 1.407 26 I HN 0.003 nan 8.210 nan 0.000 0.497 27 K N 4.334 124.741 120.400 0.012 0.000 2.436 27 K HA 0.171 4.497 4.320 0.010 0.000 0.275 27 K C 0.143 176.752 176.600 0.013 0.000 0.999 27 K CA -0.018 56.277 56.287 0.012 0.000 0.980 27 K CB 0.472 32.980 32.500 0.014 0.000 0.919 27 K HN 0.663 nan 8.250 nan 0.000 0.484 28 T N -1.691 112.871 114.554 0.013 0.000 2.823 28 T HA 0.481 4.837 4.350 0.010 0.000 0.279 28 T C -0.385 174.326 174.700 0.018 0.000 0.998 28 T CA -0.986 61.124 62.100 0.017 0.000 0.994 28 T CB 1.245 70.128 68.868 0.024 0.000 0.960 28 T HN 0.136 nan 8.240 nan 0.000 0.448 29 V N 2.254 122.181 119.914 0.021 0.000 2.376 29 V HA 0.681 4.807 4.120 0.010 0.000 0.287 29 V C 0.348 176.469 176.094 0.045 0.000 1.015 29 V CA -1.066 61.246 62.300 0.020 0.000 0.834 29 V CB 1.032 32.856 31.823 0.002 0.000 1.001 29 V HN 1.240 nan 8.190 nan 0.000 0.428 30 A N 5.460 128.314 122.820 0.057 0.000 2.316 30 A HA 0.665 4.992 4.320 0.010 0.000 0.311 30 A C 0.033 177.695 177.584 0.130 0.000 1.339 30 A CA -0.429 51.672 52.037 0.106 0.000 0.960 30 A CB 0.432 19.404 19.000 -0.046 0.000 1.152 30 A HN 1.189 nan 8.150 nan 0.000 0.547 31 V N 2.313 122.295 119.914 0.113 0.000 2.546 31 V HA 0.759 4.885 4.120 0.010 0.000 0.284 31 V C -0.302 175.867 176.094 0.125 0.000 1.050 31 V CA -0.200 62.117 62.300 0.029 0.000 0.981 31 V CB 0.158 31.956 31.823 -0.043 0.000 0.990 31 V HN 1.101 nan 8.190 nan 0.000 0.474 32 H N 1.321 120.355 119.070 -0.060 0.000 3.046 32 H HA 0.754 5.310 4.556 0.001 0.000 0.361 32 H C -0.247 174.937 175.328 -0.239 0.000 1.235 32 H CA -0.156 55.864 56.048 -0.047 0.000 1.146 32 H CB 1.019 30.800 29.762 0.032 0.000 1.859 32 H HN 0.937 nan 8.280 nan 0.000 0.548 33 S N 0.690 116.246 115.700 -0.240 0.000 2.624 33 S HA 0.101 4.577 4.470 0.010 0.000 0.263 33 S C 1.255 175.910 174.600 0.092 0.000 1.287 33 S CA -0.114 57.967 58.200 -0.199 0.000 0.990 33 S CB 0.898 64.026 63.200 -0.120 0.000 0.950 33 S HN 1.085 nan 8.310 nan 0.000 0.561 34 S N 0.662 116.372 115.700 0.017 0.000 2.469 34 S HA -0.038 4.438 4.470 0.010 0.000 0.238 34 S C 1.676 176.353 174.600 0.127 0.000 0.998 34 S CA 0.520 58.768 58.200 0.080 0.000 0.957 34 S CB -0.937 62.265 63.200 0.005 0.000 0.764 34 S HN 1.117 nan 8.310 nan 0.000 0.514 35 A N 0.860 123.770 122.820 0.150 0.000 2.208 35 A HA 0.171 4.497 4.320 0.010 0.000 0.209 35 A C 1.209 178.963 177.584 0.283 0.000 1.161 35 A CA 0.682 52.855 52.037 0.227 0.000 0.782 35 A CB -0.049 19.126 19.000 0.293 0.000 0.816 35 A HN 0.403 nan 8.150 nan 0.000 0.477 36 D N -0.961 119.605 120.400 0.276 0.000 2.538 36 D HA 0.165 4.811 4.640 0.010 0.000 0.231 36 D C 1.392 177.724 176.300 0.053 0.000 1.229 36 D CA -0.068 54.077 54.000 0.242 0.000 0.828 36 D CB 0.119 41.092 40.800 0.288 0.000 1.035 36 D HN 0.351 nan 8.370 nan 0.000 0.495 37 R N 0.294 120.798 120.500 0.007 0.000 2.152 37 R HA -0.049 4.297 4.340 0.010 0.000 0.232 37 R C 0.297 176.527 176.300 -0.117 0.000 1.117 37 R CA 0.888 56.860 56.100 -0.212 0.000 0.981 37 R CB 0.218 30.496 30.300 -0.037 0.000 0.870 37 R HN 0.039 nan 8.270 nan 0.000 0.451 38 D N 0.360 120.804 120.400 0.073 0.000 2.388 38 D HA 0.096 4.742 4.640 0.010 0.000 0.221 38 D C 0.064 176.553 176.300 0.315 0.000 1.133 38 D CA 0.005 54.120 54.000 0.192 0.000 0.831 38 D CB 0.245 41.219 40.800 0.291 0.000 0.962 38 D HN 0.113 nan 8.370 nan 0.000 0.502 39 L N 1.323 122.654 121.223 0.181 0.000 2.525 39 L HA -0.023 4.323 4.340 0.010 0.000 0.278 39 L C 2.055 178.963 176.870 0.063 0.000 1.218 39 L CA 0.123 55.048 54.840 0.142 0.000 0.878 39 L CB 1.000 43.106 42.059 0.079 0.000 1.127 39 L HN -0.100 nan 8.230 nan 0.000 0.492 40 K N 2.523 122.999 120.400 0.127 0.000 2.020 40 K HA -0.257 4.069 4.320 0.010 0.000 0.212 40 K C 2.121 178.721 176.600 0.000 0.000 1.050 40 K CA 2.060 58.378 56.287 0.050 0.000 0.929 40 K CB -0.128 32.427 32.500 0.092 0.000 0.714 40 K HN 0.832 nan 8.250 nan 0.000 0.443 41 H N -0.315 118.732 119.070 -0.038 0.000 2.423 41 H HA -0.059 4.506 4.556 0.014 0.000 0.297 41 H C 1.895 177.194 175.328 -0.050 0.000 1.075 41 H CA 1.402 57.418 56.048 -0.053 0.000 1.342 41 H CB -0.567 29.149 29.762 -0.076 0.000 1.395 41 H HN 0.080 nan 8.280 nan 0.000 0.530 42 V N 1.856 121.267 119.914 -0.837 0.000 2.343 42 V HA -0.233 3.893 4.120 0.010 0.000 0.247 42 V C 3.085 179.012 176.094 -0.279 0.000 1.051 42 V CA 1.578 63.523 62.300 -0.592 0.000 1.036 42 V CB -0.599 30.893 31.823 -0.552 0.000 0.654 42 V HN 0.290 nan 8.190 nan 0.000 0.451 43 L N -0.945 120.158 121.223 -0.201 0.000 2.201 43 L HA -0.094 4.252 4.340 0.010 0.000 0.212 43 L C 2.127 178.939 176.870 -0.097 0.000 1.105 43 L CA 1.179 55.941 54.840 -0.129 0.000 0.775 43 L CB -0.345 41.642 42.059 -0.120 0.000 0.913 43 L HN 0.308 nan 8.230 nan 0.000 0.440 44 L N -0.668 120.503 121.223 -0.088 0.000 2.477 44 L HA 0.209 4.556 4.340 0.010 0.000 0.220 44 L C 1.379 178.228 176.870 -0.035 0.000 1.106 44 L CA -0.467 54.345 54.840 -0.048 0.000 0.851 44 L CB -0.133 41.914 42.059 -0.020 0.000 0.994 44 L HN 0.103 nan 8.230 nan 0.000 0.462 45 A N 0.024 122.812 122.820 -0.053 0.000 2.425 45 A HA 0.023 4.350 4.320 0.010 0.000 0.242 45 A C 0.750 178.322 177.584 -0.020 0.000 1.077 45 A CA -0.262 51.759 52.037 -0.028 0.000 0.781 45 A CB 0.239 19.216 19.000 -0.039 0.000 1.020 45 A HN 0.160 nan 8.150 nan 0.000 0.494 46 D N 0.448 120.845 120.400 -0.006 0.000 2.117 46 D HA -0.039 4.608 4.640 0.010 0.000 0.198 46 D C 0.315 176.614 176.300 -0.003 0.000 0.982 46 D CA 1.490 55.488 54.000 -0.003 0.000 0.828 46 D CB 0.260 41.062 40.800 0.003 0.000 0.967 46 D HN 0.748 nan 8.370 nan 0.000 0.464 47 E N -0.888 119.313 120.200 0.001 0.000 2.367 47 E HA 0.415 4.771 4.350 0.010 0.000 0.273 47 E C -0.712 175.895 176.600 0.012 0.000 0.903 47 E CA -0.596 55.807 56.400 0.005 0.000 0.764 47 E CB 2.579 32.284 29.700 0.007 0.000 1.252 47 E HN -0.034 nan 8.360 nan 0.000 0.446 48 T N -1.842 112.727 114.554 0.026 0.000 2.893 48 T HA 0.666 5.023 4.350 0.010 0.000 0.293 48 T C -0.902 173.836 174.700 0.063 0.000 1.027 48 T CA -0.705 61.439 62.100 0.072 0.000 0.988 48 T CB 1.206 70.129 68.868 0.091 0.000 1.043 48 T HN 0.144 nan 8.240 nan 0.000 0.461 49 V N 2.076 122.007 119.914 0.029 0.000 2.525 49 V HA 0.416 4.542 4.120 0.010 0.000 0.299 49 V C 0.282 176.155 176.094 -0.369 0.000 1.034 49 V CA -1.199 61.042 62.300 -0.098 0.000 0.863 49 V CB 1.375 33.142 31.823 -0.092 0.000 0.999 49 V HN 1.279 nan 8.190 nan 0.000 0.423 50 C N 6.922 125.951 119.300 -0.452 0.000 2.555 50 C HA 0.411 4.877 4.460 0.010 0.000 0.385 50 C C 1.704 176.461 174.990 -0.388 0.000 1.296 50 C CA -0.221 58.382 59.018 -0.691 0.000 1.757 50 C CB -1.332 26.179 27.740 -0.382 0.000 2.445 50 C HN 0.890 nan 8.230 nan 0.000 0.571 51 I N 4.313 124.636 120.570 -0.410 0.000 3.956 51 I HA 0.519 4.696 4.170 0.010 0.000 0.333 51 I C 0.858 176.820 176.117 -0.259 0.000 1.302 51 I CA 0.463 61.589 61.300 -0.290 0.000 1.122 51 I CB -0.428 37.395 38.000 -0.294 0.000 1.013 51 I HN 0.759 nan 8.210 nan 0.000 0.405 52 G N 1.449 110.090 108.800 -0.266 0.000 2.341 52 G HA2 0.221 4.187 3.960 0.010 0.000 0.293 52 G HA3 0.221 4.187 3.960 0.010 0.000 0.293 52 G C -3.290 171.500 174.900 -0.183 0.000 1.298 52 G CA -0.690 44.290 45.100 -0.201 0.000 0.868 52 G HN -0.096 nan 8.290 nan 0.000 0.540 53 P HA 0.408 nan 4.420 nan 0.000 0.277 53 P C 1.176 178.373 177.300 -0.172 0.000 1.276 53 P CA 0.751 63.767 63.100 -0.140 0.000 0.788 53 P CB 0.843 32.470 31.700 -0.122 0.000 1.114 54 A N 0.082 122.747 122.820 -0.259 0.000 1.883 54 A HA -0.023 4.304 4.320 0.010 0.000 0.217 54 A C -1.121 176.297 177.584 -0.276 0.000 1.186 54 A CA 1.436 53.234 52.037 -0.398 0.000 0.624 54 A CB -2.615 15.667 19.000 -1.198 0.000 0.822 54 A HN 0.530 nan 8.150 nan 0.000 0.444 55 P HA 0.137 nan 4.420 nan 0.000 0.265 55 P C 0.585 177.925 177.300 0.068 0.000 1.193 55 P CA 0.408 63.468 63.100 -0.067 0.000 0.765 55 P CB 0.863 32.536 31.700 -0.045 0.000 0.823 56 S N 1.934 117.774 115.700 0.234 0.000 2.383 56 S HA -0.147 4.329 4.470 0.010 0.000 0.229 56 S C 1.903 176.588 174.600 0.142 0.000 1.030 56 S CA 1.103 59.499 58.200 0.326 0.000 1.002 56 S CB -0.736 62.812 63.200 0.579 0.000 0.829 56 S HN 0.412 nan 8.310 nan 0.000 0.467 57 V N 1.522 121.499 119.914 0.105 0.000 2.380 57 V HA -0.162 3.964 4.120 0.010 0.000 0.251 57 V C 1.742 177.832 176.094 -0.007 0.000 1.063 57 V CA 1.737 64.068 62.300 0.052 0.000 1.055 57 V CB -0.245 31.605 31.823 0.043 0.000 0.657 57 V HN 0.305 nan 8.190 nan 0.000 0.455 58 K N -0.629 119.749 120.400 -0.037 0.000 2.372 58 K HA 0.213 4.540 4.320 0.010 0.000 0.200 58 K C 1.323 177.832 176.600 -0.153 0.000 1.022 58 K CA 0.784 57.023 56.287 -0.081 0.000 1.125 58 K CB 0.717 33.173 32.500 -0.072 0.000 0.855 58 K HN 0.757 nan 8.250 nan 0.000 0.524 59 S N -1.331 114.246 115.700 -0.205 0.000 3.517 59 S HA 0.049 4.525 4.470 0.010 0.000 0.173 59 S C 1.468 175.781 174.600 -0.479 0.000 0.785 59 S CA -0.261 57.685 58.200 -0.423 0.000 0.932 59 S CB -0.566 62.263 63.200 -0.619 0.000 1.213 59 S HN 0.069 nan 8.310 nan 0.000 0.772 60 Y N 2.248 122.372 120.300 -0.292 0.000 2.574 60 Y HA 0.375 4.933 4.550 0.013 0.000 0.294 60 Y C 1.729 177.401 175.900 -0.380 0.000 1.142 60 Y CA 0.395 58.163 58.100 -0.552 0.000 1.314 60 Y CB -0.482 37.186 38.460 -1.321 0.000 0.991 60 Y HN 0.239 nan 8.280 nan 0.000 0.555 61 L N -0.515 120.662 121.223 -0.077 0.000 2.766 61 L HA 0.151 4.498 4.340 0.010 0.000 0.242 61 L C 0.537 177.346 176.870 -0.102 0.000 1.136 61 L CA -0.131 54.682 54.840 -0.045 0.000 0.933 61 L CB 0.029 42.138 42.059 0.082 0.000 1.241 61 L HN -0.022 nan 8.230 nan 0.000 0.522 62 N N 1.636 120.256 118.700 -0.133 0.000 2.508 62 N HA 0.148 4.895 4.740 0.010 0.000 0.253 62 N C 1.047 176.501 175.510 -0.094 0.000 1.145 62 N CA 0.141 53.129 53.050 -0.103 0.000 0.973 62 N CB 0.490 38.904 38.487 -0.121 0.000 1.305 62 N HN 0.205 nan 8.380 nan 0.000 0.506 63 I N 3.765 124.304 120.570 -0.051 0.000 2.127 63 I HA -0.205 3.971 4.170 0.010 0.000 0.241 63 I C -0.658 175.520 176.117 0.102 0.000 1.075 63 I CA 1.095 62.428 61.300 0.056 0.000 1.334 63 I CB -1.082 37.022 38.000 0.174 0.000 1.040 63 I HN 0.382 nan 8.210 nan 0.000 0.405 64 P HA -0.168 nan 4.420 nan 0.000 0.216 64 P C 1.412 178.721 177.300 0.015 0.000 1.150 64 P CA 1.852 64.979 63.100 0.046 0.000 0.837 64 P CB -0.045 31.670 31.700 0.025 0.000 0.786 65 A N -0.839 121.968 122.820 -0.022 0.000 1.897 65 A HA -0.128 4.198 4.320 0.010 0.000 0.215 65 A C 2.201 179.749 177.584 -0.060 0.000 1.181 65 A CA 1.243 53.246 52.037 -0.057 0.000 0.620 65 A CB -1.523 17.416 19.000 -0.101 0.000 0.821 65 A HN 0.105 nan 8.150 nan 0.000 0.443 66 I N -0.285 120.259 120.570 -0.043 0.000 2.179 66 I HA -0.243 3.933 4.170 0.010 0.000 0.242 66 I C 2.260 178.369 176.117 -0.015 0.000 1.088 66 I CA 1.261 62.549 61.300 -0.021 0.000 1.357 66 I CB -0.281 37.733 38.000 0.022 0.000 1.051 66 I HN 0.283 nan 8.210 nan 0.000 0.409 67 I N -0.011 120.583 120.570 0.039 0.000 2.286 67 I HA -0.265 3.911 4.170 0.010 0.000 0.248 67 I C 2.568 178.650 176.117 -0.059 0.000 1.115 67 I CA 1.168 62.450 61.300 -0.031 0.000 1.392 67 I CB -0.296 37.760 38.000 0.093 0.000 1.065 67 I HN 0.149 nan 8.210 nan 0.000 0.418 68 S N 0.770 116.464 115.700 -0.010 0.000 2.382 68 S HA -0.176 4.300 4.470 0.010 0.000 0.228 68 S C 2.251 176.830 174.600 -0.034 0.000 1.027 68 S CA 1.336 59.535 58.200 -0.002 0.000 0.991 68 S CB -0.329 62.868 63.200 -0.005 0.000 0.823 68 S HN 0.556 nan 8.310 nan 0.000 0.469 69 A N 1.539 124.317 122.820 -0.070 0.000 1.902 69 A HA 0.118 4.444 4.320 0.010 0.000 0.217 69 A C 2.356 179.876 177.584 -0.106 0.000 1.181 69 A CA 1.658 53.647 52.037 -0.079 0.000 0.623 69 A CB -1.047 17.901 19.000 -0.088 0.000 0.818 69 A HN 0.513 nan 8.150 nan 0.000 0.443 70 A N -0.027 122.658 122.820 -0.224 0.000 1.902 70 A HA -0.181 4.145 4.320 0.010 0.000 0.217 70 A C 1.934 179.430 177.584 -0.147 0.000 1.181 70 A CA 1.609 53.407 52.037 -0.398 0.000 0.623 70 A CB -0.545 17.794 19.000 -1.101 0.000 0.818 70 A HN 0.635 nan 8.150 nan 0.000 0.443 71 E N -0.613 119.592 120.200 0.007 0.000 2.038 71 E HA -0.191 4.165 4.350 0.010 0.000 0.195 71 E C 1.989 178.665 176.600 0.126 0.000 1.000 71 E CA 1.331 57.882 56.400 0.251 0.000 0.803 71 E CB -0.317 29.516 29.700 0.222 0.000 0.750 71 E HN 0.707 nan 8.360 nan 0.000 0.448 72 I N 1.515 122.117 120.570 0.054 0.000 2.394 72 I HA -0.198 3.979 4.170 0.010 0.000 0.251 72 I C 2.344 178.480 176.117 0.032 0.000 1.136 72 I CA 1.551 62.871 61.300 0.034 0.000 1.425 72 I CB 0.020 38.026 38.000 0.009 0.000 1.079 72 I HN 0.162 nan 8.210 nan 0.000 0.425 73 T N -2.650 111.921 114.554 0.028 0.000 3.065 73 T HA 0.224 4.581 4.350 0.010 0.000 0.252 73 T C 1.435 176.166 174.700 0.051 0.000 1.099 73 T CA 0.389 62.505 62.100 0.027 0.000 1.063 73 T CB 0.192 69.064 68.868 0.007 0.000 0.948 73 T HN 0.517 nan 8.240 nan 0.000 0.506 74 G N 1.660 110.516 108.800 0.092 0.000 2.221 74 G HA2 -0.009 3.958 3.960 0.010 0.000 0.265 74 G HA3 -0.009 3.958 3.960 0.010 0.000 0.265 74 G C 0.258 175.242 174.900 0.140 0.000 1.041 74 G CA -0.060 45.116 45.100 0.127 0.000 0.807 74 G HN 1.154 nan 8.290 nan 0.000 0.502 75 A N -0.868 122.032 122.820 0.134 0.000 2.425 75 A HA 0.686 5.012 4.320 0.010 0.000 0.242 75 A C 1.695 179.427 177.584 0.247 0.000 1.077 75 A CA 0.655 52.755 52.037 0.104 0.000 0.781 75 A CB 0.810 19.803 19.000 -0.010 0.000 1.020 75 A HN 1.645 nan 8.150 nan 0.000 0.494 76 V N -1.978 118.044 119.914 0.181 0.000 3.644 76 V HA 0.607 4.734 4.120 0.010 0.000 0.267 76 V C 0.643 176.869 176.094 0.221 0.000 1.277 76 V CA 0.878 63.308 62.300 0.217 0.000 1.096 76 V CB -1.072 30.812 31.823 0.100 0.000 0.828 76 V HN 1.621 nan 8.190 nan 0.000 0.446 77 A N -0.009 122.891 122.820 0.134 0.000 2.594 77 A HA 0.870 5.197 4.320 0.010 0.000 0.291 77 A C -1.270 176.311 177.584 -0.004 0.000 1.105 77 A CA -0.669 51.409 52.037 0.070 0.000 0.694 77 A CB 1.722 20.733 19.000 0.019 0.000 1.291 77 A HN 0.275 nan 8.150 nan 0.000 0.410 78 I N 1.660 122.206 120.570 -0.040 0.000 2.466 78 I HA 0.297 4.473 4.170 0.010 0.000 0.289 78 I C -0.897 175.148 176.117 -0.119 0.000 1.026 78 I CA -0.517 60.757 61.300 -0.044 0.000 1.078 78 I CB 1.904 39.906 38.000 0.002 0.000 1.249 78 I HN 0.719 nan 8.210 nan 0.000 0.429 79 H N 8.653 127.640 119.070 -0.138 0.000 2.594 79 H HA 0.329 4.891 4.556 0.010 0.000 0.304 79 H C -2.039 173.209 175.328 -0.132 0.000 1.068 79 H CA -2.240 53.694 56.048 -0.190 0.000 1.308 79 H CB 1.950 31.622 29.762 -0.150 0.000 1.409 79 H HN 0.330 nan 8.280 nan 0.000 0.460 80 P HA 0.080 nan 4.420 nan 0.000 0.245 80 P C 0.848 178.239 177.300 0.152 0.000 1.206 80 P CA 0.978 64.178 63.100 0.167 0.000 0.781 80 P CB 0.754 32.581 31.700 0.212 0.000 0.994 81 G N 1.030 109.977 108.800 0.245 0.000 2.574 81 G HA2 -0.257 3.709 3.960 0.010 0.000 0.286 81 G HA3 -0.257 3.709 3.960 0.010 0.000 0.286 81 G C -0.494 174.444 174.900 0.064 0.000 1.212 81 G CA 0.518 45.601 45.100 -0.027 0.000 0.979 81 G HN 0.449 nan 8.290 nan 0.000 0.557 82 Y N -1.228 119.120 120.300 0.080 0.000 2.621 82 Y HA 0.713 5.270 4.550 0.012 0.000 0.334 82 Y C 1.079 177.005 175.900 0.043 0.000 1.074 82 Y CA -0.472 57.669 58.100 0.069 0.000 1.149 82 Y CB 0.648 39.135 38.460 0.045 0.000 1.302 82 Y HN 2.562 nan 8.280 nan 0.000 0.501 83 G N 0.955 109.933 108.800 0.296 0.000 2.601 83 G HA2 -0.275 3.692 3.960 0.010 0.000 0.261 83 G HA3 -0.275 3.692 3.960 0.010 0.000 0.261 83 G C 0.176 175.126 174.900 0.084 0.000 1.289 83 G CA 0.513 45.652 45.100 0.065 0.000 0.920 83 G HN 1.293 nan 8.290 nan 0.000 0.571 84 F N -1.861 118.136 119.950 0.079 0.000 2.784 84 F HA -0.326 4.209 4.527 0.013 0.000 0.231 84 F C 2.246 178.068 175.800 0.037 0.000 1.467 84 F CA 2.363 60.388 58.000 0.042 0.000 1.913 84 F CB -1.137 37.861 39.000 -0.003 0.000 0.488 84 F HN 0.433 nan 8.300 nan 0.000 0.282 85 L N 0.406 121.769 121.223 0.232 0.000 2.700 85 L HA 0.142 4.489 4.340 0.010 0.000 0.234 85 L C 1.789 178.850 176.870 0.318 0.000 1.156 85 L CA 0.577 55.493 54.840 0.127 0.000 0.946 85 L CB -0.139 41.744 42.059 -0.294 0.000 1.216 85 L HN 0.502 nan 8.230 nan 0.000 0.493 86 S N -0.740 115.143 115.700 0.306 0.000 2.423 86 S HA -0.082 4.395 4.470 0.010 0.000 0.231 86 S C 1.306 176.114 174.600 0.346 0.000 1.014 86 S CA 0.763 59.177 58.200 0.358 0.000 0.965 86 S CB -0.018 63.337 63.200 0.259 0.000 0.785 86 S HN 0.418 nan 8.310 nan 0.000 0.495 87 E N 1.361 121.708 120.200 0.245 0.000 2.558 87 E HA 0.219 4.576 4.350 0.010 0.000 0.205 87 E C -0.502 176.183 176.600 0.143 0.000 1.006 87 E CA -0.204 56.304 56.400 0.179 0.000 0.961 87 E CB -0.079 29.698 29.700 0.128 0.000 1.044 87 E HN 0.424 nan 8.360 nan 0.000 0.465 88 N N 1.324 120.133 118.700 0.182 0.000 2.469 88 N HA 0.141 4.887 4.740 0.010 0.000 0.239 88 N C 0.664 176.219 175.510 0.076 0.000 1.053 88 N CA 0.057 53.194 53.050 0.145 0.000 0.937 88 N CB 1.272 39.870 38.487 0.186 0.000 1.163 88 N HN -0.013 nan 8.380 nan 0.000 0.509 89 A N 4.362 127.191 122.820 0.014 0.000 1.972 89 A HA -0.152 4.175 4.320 0.010 0.000 0.219 89 A C 1.855 179.391 177.584 -0.079 0.000 1.169 89 A CA 1.034 53.029 52.037 -0.069 0.000 0.635 89 A CB -0.172 18.802 19.000 -0.045 0.000 0.810 89 A HN 0.666 nan 8.150 nan 0.000 0.446 90 N N -0.871 117.829 118.700 -0.000 0.000 2.166 90 N HA -0.140 4.606 4.740 0.010 0.000 0.186 90 N C 1.459 176.997 175.510 0.046 0.000 1.019 90 N CA 1.493 54.554 53.050 0.019 0.000 0.856 90 N CB -0.600 37.921 38.487 0.056 0.000 0.993 90 N HN 0.643 nan 8.380 nan 0.000 0.426 91 F N 1.597 121.505 119.950 -0.070 0.000 2.075 91 F HA -0.135 4.398 4.527 0.010 0.000 0.297 91 F C 2.254 177.949 175.800 -0.175 0.000 1.113 91 F CA 1.400 59.367 58.000 -0.055 0.000 1.218 91 F CB -0.152 38.866 39.000 0.030 0.000 0.984 91 F HN 0.030 nan 8.300 nan 0.000 0.472 92 A N 0.037 122.482 122.820 -0.626 0.000 1.917 92 A HA -0.313 4.014 4.320 0.010 0.000 0.219 92 A C 2.121 179.366 177.584 -0.564 0.000 1.182 92 A CA 2.120 53.465 52.037 -1.152 0.000 0.633 92 A CB -1.123 17.041 19.000 -1.394 0.000 0.819 92 A HN 0.632 nan 8.150 nan 0.000 0.448 93 E N -0.546 119.456 120.200 -0.331 0.000 2.072 93 E HA -0.233 4.123 4.350 0.010 0.000 0.191 93 E C 2.202 178.718 176.600 -0.139 0.000 0.985 93 E CA 1.322 57.610 56.400 -0.187 0.000 0.801 93 E CB -0.161 29.470 29.700 -0.116 0.000 0.750 93 E HN 0.765 nan 8.360 nan 0.000 0.452 94 Q N -0.160 119.566 119.800 -0.123 0.000 2.119 94 Q HA -0.126 4.221 4.340 0.010 0.000 0.201 94 Q C 2.344 178.303 176.000 -0.068 0.000 0.972 94 Q CA 1.374 57.144 55.803 -0.055 0.000 0.847 94 Q CB 0.129 28.882 28.738 0.026 0.000 0.903 94 Q HN 0.221 nan 8.270 nan 0.000 0.433 95 V N 1.537 121.325 119.914 -0.211 0.000 2.287 95 V HA -0.260 3.866 4.120 0.010 0.000 0.248 95 V C 2.172 178.284 176.094 0.029 0.000 1.053 95 V CA 1.856 64.086 62.300 -0.117 0.000 1.027 95 V CB -0.445 31.212 31.823 -0.277 0.000 0.646 95 V HN 0.347 nan 8.190 nan 0.000 0.447 96 E N -0.243 119.926 120.200 -0.052 0.000 2.072 96 E HA -0.169 4.187 4.350 0.010 0.000 0.191 96 E C 2.372 178.948 176.600 -0.040 0.000 0.985 96 E CA 0.769 57.150 56.400 -0.032 0.000 0.801 96 E CB -0.314 29.351 29.700 -0.058 0.000 0.750 96 E HN 0.473 nan 8.360 nan 0.000 0.452 97 R N 0.578 121.053 120.500 -0.042 0.000 2.127 97 R HA -0.039 4.307 4.340 0.010 0.000 0.238 97 R C 2.149 178.432 176.300 -0.028 0.000 1.134 97 R CA 1.111 57.190 56.100 -0.035 0.000 0.975 97 R CB 0.001 30.285 30.300 -0.027 0.000 0.865 97 R HN -0.008 nan 8.270 nan 0.000 0.447 98 S N -1.181 114.526 115.700 0.011 0.000 2.522 98 S HA 0.067 4.544 4.470 0.010 0.000 0.227 98 S C 0.951 175.432 174.600 -0.198 0.000 0.986 98 S CA 0.780 58.997 58.200 0.028 0.000 0.929 98 S CB 0.845 64.190 63.200 0.243 0.000 0.769 98 S HN 0.663 nan 8.310 nan 0.000 0.529 99 G N 0.818 109.483 108.800 -0.226 0.000 2.140 99 G HA2 -0.200 3.766 3.960 0.010 0.000 0.211 99 G HA3 -0.200 3.766 3.960 0.010 0.000 0.211 99 G C -0.223 174.310 174.900 -0.612 0.000 1.013 99 G CA -0.514 44.349 45.100 -0.395 0.000 0.705 99 G HN 0.375 nan 8.290 nan 0.000 0.508 100 F N -0.564 119.370 119.950 -0.025 0.000 2.556 100 F HA 0.741 5.275 4.527 0.012 0.000 0.327 100 F C 0.880 176.670 175.800 -0.016 0.000 1.059 100 F CA -1.500 56.489 58.000 -0.018 0.000 0.953 100 F CB 1.170 40.161 39.000 -0.014 0.000 1.227 100 F HN -0.041 nan 8.300 nan 0.000 0.478 101 I N 1.947 122.627 120.570 0.183 0.000 2.441 101 I HA 0.093 4.270 4.170 0.010 0.000 0.287 101 I C -0.624 175.559 176.117 0.110 0.000 1.049 101 I CA -0.197 61.163 61.300 0.100 0.000 1.381 101 I CB 0.615 38.643 38.000 0.046 0.000 1.409 101 I HN 0.421 nan 8.210 nan 0.000 0.523 102 F N 7.362 127.271 119.950 -0.068 0.000 2.411 102 F HA 0.443 4.975 4.527 0.010 0.000 0.355 102 F C 0.208 175.935 175.800 -0.121 0.000 1.117 102 F CA -0.541 57.390 58.000 -0.115 0.000 1.139 102 F CB 0.615 39.524 39.000 -0.153 0.000 1.120 102 F HN 0.254 nan 8.300 nan 0.000 0.493 103 I N 7.026 127.207 120.570 -0.648 0.000 2.293 103 I HA 0.425 4.601 4.170 0.010 0.000 0.299 103 I C 0.555 176.240 176.117 -0.719 0.000 1.153 103 I CA 0.418 61.364 61.300 -0.590 0.000 1.302 103 I CB -0.740 36.886 38.000 -0.623 0.000 1.460 103 I HN 0.783 nan 8.210 nan 0.000 0.552 104 G N 6.843 115.450 108.800 -0.321 0.000 2.315 104 G HA2 0.250 4.216 3.960 0.010 0.000 0.294 104 G HA3 0.250 4.216 3.960 0.010 0.000 0.294 104 G C -3.293 171.612 174.900 0.009 0.000 1.300 104 G CA -0.765 44.282 45.100 -0.087 0.000 0.843 104 G HN 0.172 nan 8.290 nan 0.000 0.527 105 P HA 0.300 nan 4.420 nan 0.000 0.279 105 P C -0.489 176.775 177.300 -0.061 0.000 1.282 105 P CA -0.392 62.577 63.100 -0.218 0.000 0.788 105 P CB 0.524 31.955 31.700 -0.449 0.000 1.139 106 K N -0.149 120.189 120.400 -0.103 0.000 2.469 106 K HA 0.084 4.411 4.320 0.010 0.000 0.274 106 K C 1.517 178.060 176.600 -0.095 0.000 0.983 106 K CA 0.190 56.429 56.287 -0.079 0.000 0.974 106 K CB -0.277 32.182 32.500 -0.068 0.000 0.913 106 K HN 0.486 nan 8.250 nan 0.000 0.493 107 A N 3.192 125.931 122.820 -0.134 0.000 1.940 107 A HA -0.217 4.109 4.320 0.010 0.000 0.219 107 A C 1.976 179.508 177.584 -0.086 0.000 1.176 107 A CA 1.732 53.675 52.037 -0.157 0.000 0.631 107 A CB -0.371 18.521 19.000 -0.179 0.000 0.814 107 A HN 0.858 nan 8.150 nan 0.000 0.446 108 E N -0.854 119.309 120.200 -0.063 0.000 2.085 108 E HA -0.155 4.201 4.350 0.010 0.000 0.194 108 E C 2.049 178.639 176.600 -0.018 0.000 0.994 108 E CA 1.738 58.116 56.400 -0.036 0.000 0.801 108 E CB -0.310 29.372 29.700 -0.030 0.000 0.743 108 E HN 0.649 nan 8.360 nan 0.000 0.453 109 T N 1.108 115.655 114.554 -0.012 0.000 2.777 109 T HA -0.078 4.278 4.350 0.010 0.000 0.266 109 T C 1.982 176.710 174.700 0.047 0.000 1.040 109 T CA 0.783 62.901 62.100 0.030 0.000 1.141 109 T CB -0.158 68.730 68.868 0.034 0.000 0.868 109 T HN 0.110 nan 8.240 nan 0.000 0.444 110 I N 0.735 121.318 120.570 0.021 0.000 2.208 110 I HA -0.198 3.978 4.170 0.010 0.000 0.245 110 I C 2.845 178.970 176.117 0.015 0.000 1.097 110 I CA 1.345 62.664 61.300 0.032 0.000 1.363 110 I CB -0.357 37.644 38.000 0.002 0.000 1.051 110 I HN 0.111 nan 8.210 nan 0.000 0.413 111 R N 0.703 121.199 120.500 -0.007 0.000 2.075 111 R HA -0.189 4.157 4.340 0.010 0.000 0.232 111 R C 2.361 178.655 176.300 -0.010 0.000 1.126 111 R CA 1.366 57.460 56.100 -0.011 0.000 0.963 111 R CB -0.240 30.048 30.300 -0.020 0.000 0.858 111 R HN 0.215 nan 8.270 nan 0.000 0.435 112 L N 0.341 121.562 121.223 -0.004 0.000 2.017 112 L HA -0.158 4.188 4.340 0.010 0.000 0.208 112 L C 1.863 178.728 176.870 -0.007 0.000 1.073 112 L CA 1.831 56.667 54.840 -0.006 0.000 0.745 112 L CB -0.232 41.828 42.059 0.002 0.000 0.894 112 L HN 0.203 nan 8.230 nan 0.000 0.432 113 M N -0.777 118.828 119.600 0.008 0.000 2.492 113 M HA 0.118 4.604 4.480 0.010 0.000 0.262 113 M C 2.171 178.468 176.300 -0.004 0.000 1.090 113 M CA 1.028 56.332 55.300 0.007 0.000 1.110 113 M CB -1.973 30.632 32.600 0.009 0.000 1.407 113 M HN 0.395 nan 8.290 nan 0.000 0.470 114 G N 0.039 108.834 108.800 -0.008 0.000 2.448 114 G HA2 -0.143 3.823 3.960 0.010 0.000 0.218 114 G HA3 -0.143 3.823 3.960 0.010 0.000 0.218 114 G C 0.344 175.209 174.900 -0.060 0.000 1.135 114 G CA 0.244 45.329 45.100 -0.024 0.000 0.784 114 G HN 0.441 nan 8.290 nan 0.000 0.543 115 D N -0.307 120.059 120.400 -0.057 0.000 2.380 115 D HA 0.304 4.950 4.640 0.010 0.000 0.230 115 D C 1.291 177.532 176.300 -0.098 0.000 1.154 115 D CA -0.540 53.412 54.000 -0.080 0.000 0.859 115 D CB 1.166 41.930 40.800 -0.060 0.000 1.045 115 D HN -0.218 nan 8.370 nan 0.000 0.495 116 K N 2.359 122.681 120.400 -0.130 0.000 2.057 116 K HA -0.055 4.272 4.320 0.010 0.000 0.207 116 K C 1.821 178.226 176.600 -0.326 0.000 1.049 116 K CA 0.722 56.902 56.287 -0.178 0.000 0.931 116 K CB -0.477 31.955 32.500 -0.114 0.000 0.714 116 K HN 0.338 nan 8.250 nan 0.000 0.440 117 V N 1.171 120.848 119.914 -0.394 0.000 2.261 117 V HA -0.269 3.857 4.120 0.010 0.000 0.246 117 V C 2.306 178.293 176.094 -0.179 0.000 1.047 117 V CA 2.199 64.278 62.300 -0.369 0.000 1.015 117 V CB -0.808 30.861 31.823 -0.257 0.000 0.642 117 V HN 0.478 nan 8.190 nan 0.000 0.446 118 S N 0.986 116.616 115.700 -0.117 0.000 2.382 118 S HA -0.146 4.331 4.470 0.010 0.000 0.228 118 S C 2.104 176.671 174.600 -0.055 0.000 1.027 118 S CA 1.361 59.519 58.200 -0.069 0.000 0.991 118 S CB -0.557 62.613 63.200 -0.050 0.000 0.823 118 S HN 0.569 nan 8.310 nan 0.000 0.469 119 A N 2.153 124.946 122.820 -0.045 0.000 1.883 119 A HA 0.049 4.375 4.320 0.010 0.000 0.217 119 A C 2.254 179.839 177.584 0.002 0.000 1.186 119 A CA 1.598 53.634 52.037 -0.002 0.000 0.624 119 A CB -0.926 18.114 19.000 0.067 0.000 0.822 119 A HN 0.579 nan 8.150 nan 0.000 0.444 120 I N -0.239 120.358 120.570 0.044 0.000 2.226 120 I HA -0.288 3.888 4.170 0.010 0.000 0.245 120 I C 2.985 179.090 176.117 -0.020 0.000 1.100 120 I CA 1.049 62.392 61.300 0.070 0.000 1.374 120 I CB -0.343 37.691 38.000 0.057 0.000 1.057 120 I HN 0.364 nan 8.210 nan 0.000 0.413 121 A N 0.737 123.533 122.820 -0.040 0.000 1.908 121 A HA -0.233 4.094 4.320 0.010 0.000 0.218 121 A C 2.533 180.090 177.584 -0.045 0.000 1.181 121 A CA 2.115 54.130 52.037 -0.036 0.000 0.627 121 A CB -0.923 18.055 19.000 -0.038 0.000 0.818 121 A HN 0.450 nan 8.150 nan 0.000 0.445 122 A N -1.110 121.674 122.820 -0.059 0.000 1.898 122 A HA -0.092 4.234 4.320 0.010 0.000 0.216 122 A C 2.164 179.691 177.584 -0.096 0.000 1.181 122 A CA 1.991 53.989 52.037 -0.064 0.000 0.620 122 A CB -0.454 18.512 19.000 -0.056 0.000 0.819 122 A HN 0.424 nan 8.150 nan 0.000 0.442 123 M N -0.336 119.159 119.600 -0.175 0.000 2.132 123 M HA -0.079 4.407 4.480 0.010 0.000 0.263 123 M C 2.041 178.257 176.300 -0.141 0.000 1.065 123 M CA 1.644 56.787 55.300 -0.262 0.000 1.122 123 M CB -1.218 30.967 32.600 -0.691 0.000 1.365 123 M HN 0.490 nan 8.290 nan 0.000 0.411 124 K N 0.530 120.883 120.400 -0.078 0.000 2.032 124 K HA -0.214 4.113 4.320 0.010 0.000 0.209 124 K C 2.135 178.722 176.600 -0.022 0.000 1.048 124 K CA 1.579 57.856 56.287 -0.017 0.000 0.927 124 K CB -0.084 32.424 32.500 0.014 0.000 0.712 124 K HN 0.193 nan 8.250 nan 0.000 0.441 125 K N 0.056 120.438 120.400 -0.030 0.000 2.063 125 K HA -0.150 4.176 4.320 0.010 0.000 0.208 125 K C 1.729 178.308 176.600 -0.034 0.000 1.048 125 K CA 1.486 57.757 56.287 -0.026 0.000 0.928 125 K CB -0.156 32.329 32.500 -0.025 0.000 0.713 125 K HN 0.210 nan 8.250 nan 0.000 0.442 126 A N -0.247 122.543 122.820 -0.050 0.000 2.167 126 A HA 0.143 4.469 4.320 0.010 0.000 0.214 126 A C 1.382 178.922 177.584 -0.073 0.000 1.151 126 A CA 1.094 53.096 52.037 -0.058 0.000 0.735 126 A CB -0.309 18.653 19.000 -0.063 0.000 0.802 126 A HN 0.614 nan 8.150 nan 0.000 0.467 127 G N -1.978 106.784 108.800 -0.063 0.000 2.148 127 G HA2 -0.154 3.812 3.960 0.010 0.000 0.203 127 G HA3 -0.154 3.812 3.960 0.010 0.000 0.203 127 G C 0.052 174.908 174.900 -0.073 0.000 0.993 127 G CA -0.044 45.017 45.100 -0.065 0.000 0.661 127 G HN 0.745 nan 8.290 nan 0.000 0.518 128 V N 2.989 122.864 119.914 -0.065 0.000 2.488 128 V HA 0.410 4.537 4.120 0.010 0.000 0.277 128 V C -1.186 174.970 176.094 0.103 0.000 1.046 128 V CA -1.266 61.026 62.300 -0.014 0.000 0.986 128 V CB 1.193 32.968 31.823 -0.080 0.000 0.989 128 V HN 0.257 nan 8.190 nan 0.000 0.475 129 P HA 0.197 nan 4.420 nan 0.000 0.271 129 P C -0.586 176.948 177.300 0.391 0.000 1.220 129 P CA -0.057 63.196 63.100 0.254 0.000 0.768 129 P CB 0.596 32.434 31.700 0.229 0.000 0.848 130 C N 2.420 121.934 119.300 0.357 0.000 2.630 130 C HA 0.429 4.896 4.460 0.010 0.000 0.346 130 C C 0.536 175.805 174.990 0.465 0.000 1.245 130 C CA -0.696 58.576 59.018 0.423 0.000 1.804 130 C CB 1.826 29.754 27.740 0.314 0.000 2.279 130 C HN 0.359 nan 8.230 nan 0.000 0.498 131 V N 2.959 123.101 119.914 0.379 0.000 2.655 131 V HA 0.129 4.256 4.120 0.010 0.000 0.300 131 V C -2.017 174.167 176.094 0.149 0.000 1.044 131 V CA -0.548 61.867 62.300 0.192 0.000 1.095 131 V CB -0.035 31.826 31.823 0.065 0.000 0.952 131 V HN 0.764 nan 8.190 nan 0.000 0.485 132 P HA 0.269 nan 4.420 nan 0.000 0.261 132 P C 0.275 177.607 177.300 0.054 0.000 1.183 132 P CA 0.798 63.940 63.100 0.070 0.000 0.761 132 P CB 0.357 32.074 31.700 0.029 0.000 0.785 133 G N 0.743 109.587 108.800 0.072 0.000 2.682 133 G HA2 0.349 4.315 3.960 0.010 0.000 0.303 133 G HA3 0.349 4.315 3.960 0.010 0.000 0.303 133 G C 0.690 175.633 174.900 0.073 0.000 1.341 133 G CA -0.087 45.063 45.100 0.084 0.000 0.784 133 G HN 0.299 nan 8.290 nan 0.000 0.497 134 S N -0.628 115.128 115.700 0.094 0.000 2.453 134 S HA 0.026 4.502 4.470 0.010 0.000 0.231 134 S C 0.515 175.152 174.600 0.062 0.000 1.005 134 S CA 1.303 59.547 58.200 0.073 0.000 0.949 134 S CB -0.203 63.053 63.200 0.093 0.000 0.774 134 S HN 0.645 nan 8.310 nan 0.000 0.510 135 D N 1.884 122.325 120.400 0.067 0.000 2.735 135 D HA -0.029 4.617 4.640 0.010 0.000 0.235 135 D C 0.403 176.716 176.300 0.021 0.000 1.175 135 D CA 1.523 55.545 54.000 0.037 0.000 0.683 135 D CB -1.651 39.170 40.800 0.035 0.000 1.008 135 D HN 0.938 nan 8.370 nan 0.000 0.416 136 G N -0.551 108.260 108.800 0.018 0.000 2.353 136 G HA2 0.263 4.229 3.960 0.010 0.000 0.308 136 G HA3 0.263 4.229 3.960 0.010 0.000 0.308 136 G C -3.222 171.707 174.900 0.049 0.000 1.418 136 G CA -0.894 44.214 45.100 0.014 0.000 0.966 136 G HN 0.009 nan 8.290 nan 0.000 0.638 137 P HA 0.416 nan 4.420 nan 0.000 0.275 137 P C 0.111 177.453 177.300 0.071 0.000 1.228 137 P CA -0.253 62.892 63.100 0.076 0.000 0.786 137 P CB 0.860 32.591 31.700 0.051 0.000 0.927 138 L N 1.867 123.139 121.223 0.082 0.000 2.367 138 L HA 0.384 4.730 4.340 0.010 0.000 0.275 138 L C 1.550 178.447 176.870 0.045 0.000 1.129 138 L CA -0.138 54.736 54.840 0.057 0.000 0.839 138 L CB 0.255 42.346 42.059 0.052 0.000 1.133 138 L HN 0.494 nan 8.230 nan 0.000 0.453 139 G N 1.090 109.912 108.800 0.035 0.000 2.543 139 G HA2 0.141 4.107 3.960 0.010 0.000 0.267 139 G HA3 0.141 4.107 3.960 0.010 0.000 0.267 139 G C 0.129 175.045 174.900 0.027 0.000 1.406 139 G CA -0.310 44.808 45.100 0.029 0.000 1.048 139 G HN 0.645 nan 8.290 nan 0.000 0.548 140 D N -0.592 119.822 120.400 0.023 0.000 2.350 140 D HA 0.039 4.685 4.640 0.010 0.000 0.213 140 D C 0.115 176.426 176.300 0.019 0.000 1.031 140 D CA 0.142 54.154 54.000 0.021 0.000 0.861 140 D CB 0.373 41.184 40.800 0.018 0.000 0.926 140 D HN 0.211 nan 8.370 nan 0.000 0.520 141 D N 1.317 121.728 120.400 0.019 0.000 2.383 141 D HA -0.013 4.633 4.640 0.010 0.000 0.245 141 D C 1.277 177.589 176.300 0.020 0.000 1.263 141 D CA -0.154 53.857 54.000 0.018 0.000 0.936 141 D CB 0.646 41.456 40.800 0.017 0.000 1.053 141 D HN -0.198 nan 8.370 nan 0.000 0.507 142 M N 2.239 121.851 119.600 0.021 0.000 2.296 142 M HA -0.109 4.377 4.480 0.010 0.000 0.265 142 M C 1.078 177.394 176.300 0.027 0.000 1.064 142 M CA 0.844 56.159 55.300 0.025 0.000 1.109 142 M CB -0.332 32.283 32.600 0.024 0.000 1.396 142 M HN 0.375 nan 8.290 nan 0.000 0.430 143 D N 0.333 120.746 120.400 0.023 0.000 2.117 143 D HA -0.145 4.502 4.640 0.010 0.000 0.197 143 D C 1.981 178.294 176.300 0.021 0.000 0.987 143 D CA 1.176 55.189 54.000 0.023 0.000 0.829 143 D CB -0.116 40.695 40.800 0.019 0.000 0.961 143 D HN 0.371 nan 8.370 nan 0.000 0.460 144 K N 0.398 120.810 120.400 0.019 0.000 2.057 144 K HA -0.068 4.258 4.320 0.010 0.000 0.207 144 K C 1.852 178.462 176.600 0.016 0.000 1.049 144 K CA 0.708 57.005 56.287 0.017 0.000 0.931 144 K CB 0.052 32.562 32.500 0.017 0.000 0.714 144 K HN 0.031 nan 8.250 nan 0.000 0.440 145 N N 0.867 119.579 118.700 0.020 0.000 2.166 145 N HA -0.123 4.623 4.740 0.010 0.000 0.186 145 N C 1.700 177.220 175.510 0.017 0.000 1.019 145 N CA 1.069 54.130 53.050 0.019 0.000 0.856 145 N CB -0.131 38.372 38.487 0.027 0.000 0.993 145 N HN 0.174 nan 8.380 nan 0.000 0.426 146 R N 0.676 121.196 120.500 0.033 0.000 2.081 146 R HA 0.022 4.368 4.340 0.010 0.000 0.235 146 R C 2.164 178.474 176.300 0.017 0.000 1.131 146 R CA 1.241 57.371 56.100 0.049 0.000 0.960 146 R CB -0.250 30.090 30.300 0.065 0.000 0.856 146 R HN 0.190 nan 8.270 nan 0.000 0.436 147 A N 1.079 123.906 122.820 0.010 0.000 1.902 147 A HA -0.145 4.181 4.320 0.010 0.000 0.217 147 A C 2.107 179.678 177.584 -0.021 0.000 1.181 147 A CA 1.189 53.227 52.037 0.000 0.000 0.623 147 A CB -0.441 18.564 19.000 0.007 0.000 0.818 147 A HN 0.184 nan 8.150 nan 0.000 0.443 148 I N -0.156 120.400 120.570 -0.024 0.000 2.163 148 I HA -0.308 3.868 4.170 0.010 0.000 0.243 148 I C 2.995 179.054 176.117 -0.097 0.000 1.085 148 I CA 1.186 62.464 61.300 -0.038 0.000 1.347 148 I CB -0.377 37.612 38.000 -0.018 0.000 1.044 148 I HN 0.351 nan 8.210 nan 0.000 0.408 149 A N 0.536 123.264 122.820 -0.153 0.000 1.908 149 A HA -0.283 4.043 4.320 0.010 0.000 0.218 149 A C 2.398 179.742 177.584 -0.400 0.000 1.181 149 A CA 2.084 53.897 52.037 -0.374 0.000 0.627 149 A CB -0.578 18.120 19.000 -0.504 0.000 0.818 149 A HN 0.383 nan 8.150 nan 0.000 0.445 150 K N -0.777 119.508 120.400 -0.191 0.000 2.057 150 K HA -0.152 4.174 4.320 0.010 0.000 0.206 150 K C 2.398 178.957 176.600 -0.069 0.000 1.050 150 K CA 1.157 57.392 56.287 -0.087 0.000 0.935 150 K CB -0.208 32.291 32.500 -0.002 0.000 0.715 150 K HN 0.347 nan 8.250 nan 0.000 0.439 151 R N 1.062 121.527 120.500 -0.059 0.000 2.073 151 R HA -0.112 4.235 4.340 0.010 0.000 0.234 151 R C 2.181 178.455 176.300 -0.043 0.000 1.134 151 R CA 1.576 57.656 56.100 -0.035 0.000 0.952 151 R CB -0.420 29.868 30.300 -0.021 0.000 0.850 151 R HN 0.293 nan 8.270 nan 0.000 0.433 152 I N -0.230 120.295 120.570 -0.076 0.000 2.202 152 I HA -0.078 4.098 4.170 0.010 0.000 0.242 152 I C 0.906 176.974 176.117 -0.082 0.000 1.091 152 I CA 1.149 62.404 61.300 -0.075 0.000 1.368 152 I CB -0.331 37.609 38.000 -0.099 0.000 1.058 152 I HN 0.455 nan 8.210 nan 0.000 0.410 153 G N 0.092 108.809 108.800 -0.138 0.000 3.322 153 G HA2 -0.204 3.763 3.960 0.010 0.000 0.686 153 G HA3 -0.204 3.763 3.960 0.010 0.000 0.686 153 G C -0.676 174.167 174.900 -0.096 0.000 1.015 153 G CA -0.974 44.073 45.100 -0.088 0.000 0.826 153 G HN 0.055 nan 8.290 nan 0.000 0.538 154 Y N 2.630 122.940 120.300 0.017 0.000 2.457 154 Y HA 0.398 4.955 4.550 0.010 0.000 0.341 154 Y C -0.509 175.410 175.900 0.032 0.000 1.240 154 Y CA -0.427 57.686 58.100 0.021 0.000 1.437 154 Y CB 0.349 38.816 38.460 0.010 0.000 1.328 154 Y HN 0.546 nan 8.280 nan 0.000 0.588 155 P HA 0.225 nan 4.420 nan 0.000 0.274 155 P C -0.924 176.499 177.300 0.206 0.000 1.231 155 P CA -0.248 63.019 63.100 0.278 0.000 0.790 155 P CB 1.325 33.175 31.700 0.250 0.000 0.951 156 V N 0.285 120.306 119.914 0.177 0.000 3.113 156 V HA 0.708 4.834 4.120 0.010 0.000 0.316 156 V C -0.386 175.736 176.094 0.047 0.000 1.125 156 V CA -1.165 61.177 62.300 0.069 0.000 1.026 156 V CB 2.039 33.824 31.823 -0.064 0.000 1.080 156 V HN 0.550 nan 8.190 nan 0.000 0.444 157 I N 1.512 122.096 120.570 0.024 0.000 2.582 157 I HA 0.554 4.730 4.170 0.010 0.000 0.292 157 I C -1.299 174.761 176.117 -0.094 0.000 1.066 157 I CA -0.905 60.373 61.300 -0.036 0.000 1.053 157 I CB 1.789 39.823 38.000 0.057 0.000 1.241 157 I HN 0.582 nan 8.210 nan 0.000 0.421 158 I N 7.056 127.557 120.570 -0.114 0.000 2.331 158 I HA 0.416 4.592 4.170 0.010 0.000 0.292 158 I C -0.229 175.755 176.117 -0.221 0.000 0.998 158 I CA -0.450 60.757 61.300 -0.155 0.000 1.267 158 I CB 0.910 38.860 38.000 -0.084 0.000 1.386 158 I HN 0.535 nan 8.210 nan 0.000 0.476 159 K N 3.932 124.077 120.400 -0.425 0.000 2.375 159 K HA 0.760 5.087 4.320 0.010 0.000 0.249 159 K C -0.627 175.775 176.600 -0.330 0.000 0.942 159 K CA -0.788 55.218 56.287 -0.469 0.000 0.806 159 K CB 2.796 34.793 32.500 -0.839 0.000 1.227 159 K HN 0.690 nan 8.250 nan 0.000 0.430 160 A N 0.976 123.754 122.820 -0.069 0.000 2.366 160 A HA 0.138 4.464 4.320 0.010 0.000 0.272 160 A C 1.064 178.726 177.584 0.129 0.000 1.135 160 A CA -0.165 51.913 52.037 0.069 0.000 0.804 160 A CB 1.033 20.143 19.000 0.184 0.000 1.064 160 A HN 0.755 nan 8.150 nan 0.000 0.499 161 S N 2.098 117.897 115.700 0.164 0.000 2.428 161 S HA -0.047 4.429 4.470 0.010 0.000 0.230 161 S C 1.831 176.333 174.600 -0.163 0.000 1.014 161 S CA 1.779 60.030 58.200 0.086 0.000 0.957 161 S CB -0.294 62.932 63.200 0.044 0.000 0.784 161 S HN 1.014 nan 8.310 nan 0.000 0.499 162 G N 0.372 108.929 108.800 -0.405 0.000 2.464 162 G HA2 0.217 4.183 3.960 0.010 0.000 0.217 162 G HA3 0.217 4.183 3.960 0.010 0.000 0.217 162 G C 0.709 174.936 174.900 -1.122 0.000 1.138 162 G CA 0.368 44.971 45.100 -0.829 0.000 0.793 162 G HN 0.632 nan 8.290 nan 0.000 0.539 163 G N -0.322 107.870 108.800 -1.014 0.000 2.491 163 G HA2 0.473 4.440 3.960 0.010 0.000 0.238 163 G HA3 0.473 4.440 3.960 0.010 0.000 0.238 163 G C 0.010 174.819 174.900 -0.151 0.000 1.277 163 G CA 0.357 45.172 45.100 -0.476 0.000 0.851 163 G HN 0.541 nan 8.290 nan 0.000 0.573 164 G N -1.366 107.430 108.800 -0.006 0.000 2.617 164 G HA2 0.607 4.573 3.960 0.010 0.000 0.306 164 G HA3 0.607 4.573 3.960 0.010 0.000 0.306 164 G C 0.704 175.599 174.900 -0.008 0.000 1.360 164 G CA 0.094 45.192 45.100 -0.004 0.000 0.983 164 G HN 1.886 nan 8.290 nan 0.000 0.496 165 G N 0.108 108.896 108.800 -0.020 0.000 2.234 165 G HA2 0.206 4.172 3.960 0.010 0.000 0.260 165 G HA3 0.206 4.172 3.960 0.010 0.000 0.260 165 G C 1.252 176.115 174.900 -0.061 0.000 0.987 165 G CA 1.228 46.313 45.100 -0.025 0.000 0.625 165 G HN 2.665 nan 8.290 nan 0.000 0.532 166 G N -1.192 107.549 108.800 -0.098 0.000 2.147 166 G HA2 -0.070 3.896 3.960 0.010 0.000 0.128 166 G HA3 -0.070 3.896 3.960 0.010 0.000 0.128 166 G C 0.070 174.827 174.900 -0.239 0.000 1.026 166 G CA 0.444 45.478 45.100 -0.110 0.000 0.693 166 G HN 0.813 nan 8.290 nan 0.000 0.499 167 R N 0.517 120.920 120.500 -0.162 0.000 2.370 167 R HA 0.452 4.799 4.340 0.010 0.000 0.309 167 R C 1.246 177.557 176.300 0.018 0.000 1.059 167 R CA 0.654 56.700 56.100 -0.091 0.000 0.981 167 R CB 0.660 30.988 30.300 0.046 0.000 0.972 167 R HN 1.298 nan 8.270 nan 0.000 0.437 168 G N 4.333 113.130 108.800 -0.005 0.000 2.381 168 G HA2 -0.262 3.704 3.960 0.010 0.000 0.281 168 G HA3 -0.262 3.704 3.960 0.010 0.000 0.281 168 G C -0.075 174.835 174.900 0.017 0.000 0.984 168 G CA 0.372 45.484 45.100 0.020 0.000 1.339 168 G HN 0.602 nan 8.290 nan 0.000 0.485 169 M N -0.078 119.522 119.600 0.000 0.000 2.572 169 M HA 0.881 5.368 4.480 0.010 0.000 0.299 169 M C -0.115 176.162 176.300 -0.038 0.000 1.205 169 M CA -1.257 54.026 55.300 -0.028 0.000 0.876 169 M CB 2.296 34.876 32.600 -0.034 0.000 1.728 169 M HN 0.403 nan 8.290 nan 0.000 0.458 170 R N 0.636 121.096 120.500 -0.068 0.000 2.621 170 R HA 0.769 5.115 4.340 0.010 0.000 0.284 170 R C -1.625 174.589 176.300 -0.143 0.000 0.998 170 R CA -1.017 55.028 56.100 -0.092 0.000 0.895 170 R CB 1.751 32.011 30.300 -0.067 0.000 1.195 170 R HN 0.548 nan 8.270 nan 0.000 0.450 171 V N 2.876 122.652 119.914 -0.230 0.000 2.530 171 V HA 0.219 4.345 4.120 0.010 0.000 0.282 171 V C 0.077 176.065 176.094 -0.177 0.000 1.048 171 V CA -0.479 61.614 62.300 -0.345 0.000 0.997 171 V CB 1.343 32.776 31.823 -0.650 0.000 0.987 171 V HN 0.524 nan 8.190 nan 0.000 0.477 172 V N 6.149 126.014 119.914 -0.082 0.000 2.495 172 V HA 0.470 4.597 4.120 0.010 0.000 0.298 172 V C 0.615 176.752 176.094 0.072 0.000 1.031 172 V CA -0.627 61.680 62.300 0.012 0.000 0.871 172 V CB 1.565 33.460 31.823 0.121 0.000 0.988 172 V HN 0.826 nan 8.190 nan 0.000 0.432 173 R N 2.199 122.657 120.500 -0.071 0.000 2.437 173 R HA 0.492 4.838 4.340 0.010 0.000 0.257 173 R C 0.645 176.655 176.300 -0.483 0.000 0.927 173 R CA 0.360 56.385 56.100 -0.125 0.000 1.078 173 R CB 1.309 31.556 30.300 -0.088 0.000 1.161 173 R HN 0.868 nan 8.270 nan 0.000 0.529 174 G N -0.868 107.489 108.800 -0.738 0.000 2.623 174 G HA2 0.055 4.021 3.960 0.010 0.000 0.290 174 G HA3 0.055 4.021 3.960 0.010 0.000 0.290 174 G C -0.764 173.714 174.900 -0.703 0.000 1.437 174 G CA -0.599 43.891 45.100 -1.017 0.000 0.798 174 G HN -0.188 nan 8.290 nan 0.000 0.488 175 D N 0.249 120.379 120.400 -0.450 0.000 2.172 175 D HA -0.176 4.470 4.640 0.010 0.000 0.196 175 D C 2.688 178.951 176.300 -0.061 0.000 0.999 175 D CA 1.779 55.739 54.000 -0.066 0.000 0.856 175 D CB -0.156 40.647 40.800 0.005 0.000 0.934 175 D HN 0.521 nan 8.370 nan 0.000 0.453 176 A N 0.642 123.398 122.820 -0.107 0.000 1.948 176 A HA -0.221 4.105 4.320 0.010 0.000 0.220 176 A C 1.908 179.459 177.584 -0.054 0.000 1.177 176 A CA 1.704 53.699 52.037 -0.070 0.000 0.636 176 A CB -0.320 18.632 19.000 -0.081 0.000 0.815 176 A HN 0.141 nan 8.150 nan 0.000 0.449 177 E N -1.263 118.895 120.200 -0.070 0.000 2.472 177 E HA 0.170 4.526 4.350 0.010 0.000 0.196 177 E C 1.500 178.092 176.600 -0.012 0.000 1.033 177 E CA -0.145 56.228 56.400 -0.045 0.000 0.886 177 E CB 0.055 29.718 29.700 -0.062 0.000 0.944 177 E HN 0.451 nan 8.360 nan 0.000 0.492 178 L N 0.995 122.227 121.223 0.015 0.000 1.994 178 L HA -0.132 4.214 4.340 0.010 0.000 0.208 178 L C 2.070 178.962 176.870 0.036 0.000 1.071 178 L CA 2.134 57.012 54.840 0.062 0.000 0.745 178 L CB -0.831 41.307 42.059 0.132 0.000 0.892 178 L HN 0.153 nan 8.230 nan 0.000 0.431 179 A N -1.186 121.650 122.820 0.026 0.000 1.865 179 A HA -0.325 4.002 4.320 0.010 0.000 0.217 179 A C 2.343 179.933 177.584 0.010 0.000 1.191 179 A CA 2.119 54.167 52.037 0.018 0.000 0.623 179 A CB -0.832 18.177 19.000 0.014 0.000 0.826 179 A HN 0.658 nan 8.150 nan 0.000 0.444 180 Q N -0.474 119.328 119.800 0.002 0.000 2.119 180 Q HA -0.125 4.222 4.340 0.010 0.000 0.201 180 Q C 2.279 178.276 176.000 -0.005 0.000 0.972 180 Q CA 1.643 57.444 55.803 -0.003 0.000 0.847 180 Q CB -0.091 28.641 28.738 -0.010 0.000 0.903 180 Q HN 0.655 nan 8.270 nan 0.000 0.433 181 S N 0.593 116.290 115.700 -0.006 0.000 2.356 181 S HA -0.134 4.343 4.470 0.010 0.000 0.223 181 S C 1.858 176.454 174.600 -0.007 0.000 1.032 181 S CA 1.140 59.333 58.200 -0.011 0.000 1.005 181 S CB -0.229 62.963 63.200 -0.013 0.000 0.867 181 S HN 0.357 nan 8.310 nan 0.000 0.449 182 I N 1.205 121.776 120.570 0.003 0.000 2.163 182 I HA -0.210 3.966 4.170 0.010 0.000 0.243 182 I C 2.739 178.861 176.117 0.008 0.000 1.085 182 I CA 1.254 62.557 61.300 0.006 0.000 1.347 182 I CB -0.504 37.505 38.000 0.015 0.000 1.044 182 I HN 0.298 nan 8.210 nan 0.000 0.408 183 S N 0.753 116.458 115.700 0.008 0.000 2.359 183 S HA -0.255 4.221 4.470 0.010 0.000 0.223 183 S C 2.148 176.752 174.600 0.006 0.000 1.039 183 S CA 1.765 59.969 58.200 0.008 0.000 1.042 183 S CB -0.215 62.988 63.200 0.006 0.000 0.915 183 S HN 0.290 nan 8.310 nan 0.000 0.439 184 M N 0.367 119.967 119.600 0.000 0.000 2.175 184 M HA -0.076 4.410 4.480 0.010 0.000 0.264 184 M C 2.316 178.616 176.300 0.000 0.000 1.063 184 M CA 1.713 57.011 55.300 -0.003 0.000 1.119 184 M CB -0.885 31.709 32.600 -0.010 0.000 1.377 184 M HN 0.368 nan 8.290 nan 0.000 0.415 185 T N -0.224 114.330 114.554 0.001 0.000 2.746 185 T HA -0.142 4.214 4.350 0.010 0.000 0.267 185 T C 1.807 176.526 174.700 0.032 0.000 1.039 185 T CA 1.141 63.246 62.100 0.009 0.000 1.142 185 T CB -0.329 68.535 68.868 -0.007 0.000 0.866 185 T HN 0.360 nan 8.240 nan 0.000 0.444 186 R N 0.807 121.326 120.500 0.030 0.000 2.096 186 R HA -0.109 4.237 4.340 0.010 0.000 0.240 186 R C 2.644 178.968 176.300 0.040 0.000 1.139 186 R CA 1.551 57.677 56.100 0.044 0.000 0.952 186 R CB -0.445 29.875 30.300 0.034 0.000 0.854 186 R HN 0.413 nan 8.270 nan 0.000 0.436 187 A N 0.760 123.592 122.820 0.020 0.000 1.898 187 A HA -0.153 4.173 4.320 0.010 0.000 0.216 187 A C 1.869 179.449 177.584 -0.007 0.000 1.181 187 A CA 1.404 53.445 52.037 0.007 0.000 0.620 187 A CB -0.364 18.636 19.000 -0.001 0.000 0.819 187 A HN 0.411 nan 8.150 nan 0.000 0.442 188 E N -0.275 119.920 120.200 -0.009 0.000 2.150 188 E HA -0.089 4.267 4.350 0.010 0.000 0.193 188 E C 2.245 178.804 176.600 -0.068 0.000 0.985 188 E CA 0.837 57.214 56.400 -0.039 0.000 0.814 188 E CB -0.231 29.453 29.700 -0.027 0.000 0.752 188 E HN 0.615 nan 8.360 nan 0.000 0.466 189 A N 1.697 124.534 122.820 0.028 0.000 1.930 189 A HA -0.175 4.151 4.320 0.010 0.000 0.217 189 A C 2.058 179.679 177.584 0.062 0.000 1.175 189 A CA 1.225 53.346 52.037 0.140 0.000 0.627 189 A CB -0.260 18.918 19.000 0.297 0.000 0.815 189 A HN 0.029 nan 8.150 nan 0.000 0.443 190 K N -0.285 120.136 120.400 0.034 0.000 2.057 190 K HA -0.090 4.236 4.320 0.010 0.000 0.207 190 K C 2.103 178.677 176.600 -0.044 0.000 1.049 190 K CA 1.146 57.445 56.287 0.020 0.000 0.931 190 K CB -0.263 32.249 32.500 0.019 0.000 0.714 190 K HN 0.396 nan 8.250 nan 0.000 0.440 191 A N 0.533 123.297 122.820 -0.093 0.000 1.968 191 A HA -0.020 4.306 4.320 0.010 0.000 0.217 191 A C 2.153 179.604 177.584 -0.223 0.000 1.169 191 A CA 1.640 53.603 52.037 -0.124 0.000 0.638 191 A CB -0.409 18.527 19.000 -0.106 0.000 0.812 191 A HN 0.435 nan 8.150 nan 0.000 0.446 192 A N -1.375 121.180 122.820 -0.441 0.000 1.911 192 A HA 0.337 4.663 4.320 0.010 0.000 0.212 192 A C 1.437 178.583 177.584 -0.730 0.000 1.189 192 A CA 1.178 52.745 52.037 -0.783 0.000 0.639 192 A CB -0.266 17.889 19.000 -1.409 0.000 0.839 192 A HN 0.559 nan 8.150 nan 0.000 0.449 193 F N -1.677 118.281 119.950 0.013 0.000 2.798 193 F HA 0.318 4.851 4.527 0.010 0.000 0.328 193 F C 0.973 176.784 175.800 0.018 0.000 1.098 193 F CA 0.205 58.215 58.000 0.018 0.000 1.172 193 F CB 0.025 39.038 39.000 0.021 0.000 1.072 193 F HN -0.048 nan 8.300 nan 0.000 0.555 194 S N 2.163 117.926 115.700 0.105 0.000 3.559 194 S HA -0.255 4.221 4.470 0.010 0.000 0.369 194 S C -0.402 174.271 174.600 0.122 0.000 0.987 194 S CA 0.803 59.054 58.200 0.085 0.000 1.187 194 S CB -1.434 61.802 63.200 0.060 0.000 0.914 194 S HN 0.597 nan 8.310 nan 0.000 0.480 195 N N 0.994 119.801 118.700 0.179 0.000 2.572 195 N HA 0.250 4.996 4.740 0.010 0.000 0.287 195 N C -0.525 175.093 175.510 0.180 0.000 1.136 195 N CA -0.510 52.640 53.050 0.167 0.000 0.900 195 N CB 1.278 39.868 38.487 0.171 0.000 1.484 195 N HN 0.153 nan 8.380 nan 0.000 0.526 196 D N 2.827 123.296 120.400 0.115 0.000 2.325 196 D HA 0.041 4.688 4.640 0.010 0.000 0.225 196 D C 0.510 176.866 176.300 0.092 0.000 1.096 196 D CA -0.160 53.901 54.000 0.101 0.000 0.844 196 D CB -0.124 40.716 40.800 0.067 0.000 0.925 196 D HN 0.498 nan 8.370 nan 0.000 0.513 197 M N 1.895 121.551 119.600 0.093 0.000 2.217 197 M HA 0.185 4.671 4.480 0.010 0.000 0.352 197 M C -0.603 175.768 176.300 0.118 0.000 1.376 197 M CA -0.249 55.103 55.300 0.087 0.000 1.107 197 M CB 0.742 33.381 32.600 0.066 0.000 1.723 197 M HN -0.021 nan 8.290 nan 0.000 0.461 198 V N 3.831 123.818 119.914 0.121 0.000 3.001 198 V HA 0.820 4.946 4.120 0.010 0.000 0.314 198 V C -1.317 174.902 176.094 0.208 0.000 1.099 198 V CA -0.789 61.588 62.300 0.127 0.000 0.989 198 V CB 1.638 33.486 31.823 0.041 0.000 1.040 198 V HN 0.917 nan 8.190 nan 0.000 0.434 199 Y N 0.735 121.042 120.300 0.011 0.000 2.669 199 Y HA 0.857 5.413 4.550 0.010 0.000 0.335 199 Y C -0.723 175.185 175.900 0.013 0.000 1.116 199 Y CA -1.836 56.270 58.100 0.011 0.000 1.081 199 Y CB 2.106 40.572 38.460 0.011 0.000 1.297 199 Y HN 0.884 nan 8.280 nan 0.000 0.484 200 M N 1.617 121.274 119.600 0.096 0.000 2.393 200 M HA 0.513 5.000 4.480 0.010 0.000 0.316 200 M C -1.770 174.567 176.300 0.063 0.000 1.087 200 M CA -0.212 55.085 55.300 -0.005 0.000 0.937 200 M CB 2.147 34.749 32.600 0.003 0.000 1.668 200 M HN 0.964 nan 8.290 nan 0.000 0.438 201 E N 1.987 122.190 120.200 0.005 0.000 2.343 201 E HA 0.323 4.679 4.350 0.010 0.000 0.270 201 E C -1.536 175.072 176.600 0.014 0.000 0.895 201 E CA -1.056 55.370 56.400 0.043 0.000 0.767 201 E CB 2.380 32.121 29.700 0.068 0.000 1.248 201 E HN 0.463 nan 8.360 nan 0.000 0.440 202 K N 1.597 121.991 120.400 -0.009 0.000 2.484 202 K HA -0.061 4.266 4.320 0.010 0.000 0.280 202 K C -1.320 175.288 176.600 0.015 0.000 1.013 202 K CA 0.270 56.542 56.287 -0.025 0.000 1.029 202 K CB 0.067 32.513 32.500 -0.090 0.000 0.902 202 K HN 0.387 nan 8.250 nan 0.000 0.481 203 Y N 5.782 126.045 120.300 -0.062 0.000 2.365 203 Y HA 0.278 4.834 4.550 0.010 0.000 0.340 203 Y C -0.806 175.065 175.900 -0.050 0.000 1.016 203 Y CA -0.674 57.401 58.100 -0.042 0.000 1.196 203 Y CB 0.404 38.859 38.460 -0.008 0.000 1.167 203 Y HN 0.471 nan 8.280 nan 0.000 0.509 204 L N 7.001 127.862 121.223 -0.603 0.000 2.265 204 L HA 0.257 4.603 4.340 0.010 0.000 0.288 204 L C 1.140 177.590 176.870 -0.699 0.000 1.058 204 L CA -0.476 54.062 54.840 -0.504 0.000 0.809 204 L CB 1.189 43.050 42.059 -0.330 0.000 1.179 204 L HN 0.670 nan 8.230 nan 0.000 0.429 205 E N 2.240 122.202 120.200 -0.396 0.000 2.046 205 E HA -0.094 4.262 4.350 0.010 0.000 0.190 205 E C 0.086 176.671 176.600 -0.024 0.000 0.982 205 E CA 1.336 57.599 56.400 -0.227 0.000 0.800 205 E CB 0.123 29.794 29.700 -0.049 0.000 0.756 205 E HN 0.646 nan 8.360 nan 0.000 0.449 206 N N 0.960 119.654 118.700 -0.010 0.000 2.703 206 N HA 0.156 4.902 4.740 0.010 0.000 0.283 206 N C -2.692 172.824 175.510 0.009 0.000 1.851 206 N CA -0.740 52.364 53.050 0.089 0.000 0.826 206 N CB 1.699 40.247 38.487 0.101 0.000 1.239 206 N HN 0.043 nan 8.380 nan 0.000 0.495 207 P HA 0.298 nan 4.420 nan 0.000 0.278 207 P C -0.562 176.758 177.300 0.033 0.000 1.258 207 P CA -0.424 62.668 63.100 -0.013 0.000 0.811 207 P CB 1.536 33.224 31.700 -0.021 0.000 1.063 208 R N -0.374 120.203 120.500 0.128 0.000 2.486 208 R HA 0.333 4.679 4.340 0.010 0.000 0.286 208 R C 0.413 176.865 176.300 0.254 0.000 0.999 208 R CA -0.578 55.631 56.100 0.181 0.000 0.993 208 R CB 0.652 31.093 30.300 0.234 0.000 1.084 208 R HN 0.612 nan 8.270 nan 0.000 0.487 209 H N 2.241 121.373 119.070 0.104 0.000 2.761 209 H HA 0.291 4.853 4.556 0.010 0.000 0.284 209 H C -1.133 174.283 175.328 0.147 0.000 1.105 209 H CA -0.595 55.525 56.048 0.120 0.000 1.352 209 H CB 0.591 30.397 29.762 0.074 0.000 1.423 209 H HN 0.127 nan 8.280 nan 0.000 0.464 210 V N 6.592 126.649 119.914 0.238 0.000 2.531 210 V HA 0.174 4.301 4.120 0.010 0.000 0.301 210 V C -0.440 175.819 176.094 0.276 0.000 1.034 210 V CA -0.747 61.660 62.300 0.179 0.000 0.865 210 V CB 1.682 33.618 31.823 0.190 0.000 0.995 210 V HN 0.834 nan 8.190 nan 0.000 0.424 211 E N 5.401 125.684 120.200 0.138 0.000 2.266 211 E HA 0.651 5.007 4.350 0.010 0.000 0.268 211 E C -1.563 175.161 176.600 0.208 0.000 0.879 211 E CA -0.961 55.565 56.400 0.210 0.000 0.762 211 E CB 2.627 32.344 29.700 0.028 0.000 1.199 211 E HN 0.372 nan 8.360 nan 0.000 0.422 212 I N 2.443 123.200 120.570 0.312 0.000 2.321 212 I HA 0.153 4.330 4.170 0.010 0.000 0.291 212 I C -0.033 176.227 176.117 0.239 0.000 0.998 212 I CA -0.675 60.754 61.300 0.216 0.000 1.227 212 I CB 1.092 39.188 38.000 0.161 0.000 1.368 212 I HN 0.721 nan 8.210 nan 0.000 0.466 213 Q N 6.219 126.120 119.800 0.169 0.000 2.296 213 Q HA 0.451 4.797 4.340 0.010 0.000 0.262 213 Q C -0.809 175.300 176.000 0.182 0.000 0.981 213 Q CA -0.205 55.696 55.803 0.164 0.000 0.905 213 Q CB 1.153 29.964 28.738 0.122 0.000 1.186 213 Q HN 0.542 nan 8.270 nan 0.000 0.399 214 V N 2.004 122.038 119.914 0.199 0.000 2.960 214 V HA 0.769 4.896 4.120 0.010 0.000 0.315 214 V C -0.944 175.249 176.094 0.164 0.000 1.087 214 V CA -1.037 61.375 62.300 0.186 0.000 0.982 214 V CB 1.884 33.852 31.823 0.242 0.000 1.039 214 V HN 0.753 nan 8.190 nan 0.000 0.437 215 L N 2.423 123.733 121.223 0.144 0.000 2.408 215 L HA 0.945 5.291 4.340 0.010 0.000 0.268 215 L C -0.198 176.765 176.870 0.155 0.000 0.986 215 L CA -0.629 54.299 54.840 0.146 0.000 0.820 215 L CB 2.091 44.199 42.059 0.082 0.000 1.303 215 L HN 1.089 nan 8.230 nan 0.000 0.411 216 A N 0.815 123.751 122.820 0.194 0.000 2.449 216 A HA 0.589 4.916 4.320 0.010 0.000 0.302 216 A C -0.516 177.120 177.584 0.086 0.000 1.048 216 A CA -0.564 51.570 52.037 0.163 0.000 0.708 216 A CB 1.315 20.479 19.000 0.273 0.000 1.274 216 A HN 0.796 nan 8.150 nan 0.000 0.410 217 D N 0.661 121.091 120.400 0.049 0.000 2.360 217 D HA 0.283 4.929 4.640 0.010 0.000 0.210 217 D C 1.163 177.464 176.300 0.001 0.000 1.047 217 D CA 0.908 54.917 54.000 0.016 0.000 0.854 217 D CB 0.133 40.940 40.800 0.010 0.000 0.936 217 D HN 1.651 nan 8.370 nan 0.000 0.514 218 G N 0.530 109.337 108.800 0.011 0.000 2.184 218 G HA2 -0.364 3.602 3.960 0.010 0.000 0.264 218 G HA3 -0.364 3.602 3.960 0.010 0.000 0.264 218 G C 0.828 175.731 174.900 0.004 0.000 0.975 218 G CA 0.456 45.556 45.100 -0.001 0.000 0.642 218 G HN 0.472 nan 8.290 nan 0.000 0.536 219 Q N -0.760 119.045 119.800 0.009 0.000 2.282 219 Q HA 0.431 4.777 4.340 0.010 0.000 0.206 219 Q C 1.868 177.874 176.000 0.010 0.000 0.878 219 Q CA 0.575 56.381 55.803 0.006 0.000 0.944 219 Q CB 0.858 29.597 28.738 0.002 0.000 1.100 219 Q HN 1.424 nan 8.270 nan 0.000 0.509 220 G N 1.195 110.006 108.800 0.019 0.000 2.201 220 G HA2 -0.181 3.785 3.960 0.010 0.000 0.212 220 G HA3 -0.181 3.785 3.960 0.010 0.000 0.212 220 G C -0.095 174.818 174.900 0.022 0.000 0.994 220 G CA -0.528 44.584 45.100 0.020 0.000 0.644 220 G HN 0.241 nan 8.290 nan 0.000 0.508 221 N N 1.305 120.019 118.700 0.022 0.000 2.455 221 N HA 0.651 5.397 4.740 0.010 0.000 0.280 221 N C -0.082 175.452 175.510 0.040 0.000 1.055 221 N CA 0.798 53.860 53.050 0.020 0.000 0.961 221 N CB 1.743 40.236 38.487 0.010 0.000 1.121 221 N HN 1.046 nan 8.380 nan 0.000 0.476 222 A N 2.107 124.950 122.820 0.037 0.000 2.465 222 A HA 0.605 4.931 4.320 0.010 0.000 0.292 222 A C -0.531 177.077 177.584 0.039 0.000 1.041 222 A CA -0.796 51.278 52.037 0.062 0.000 0.718 222 A CB 0.768 19.819 19.000 0.085 0.000 1.266 222 A HN 0.679 nan 8.150 nan 0.000 0.403 223 I N -0.414 120.175 120.570 0.032 0.000 2.740 223 I HA 0.890 5.066 4.170 0.010 0.000 0.303 223 I C -0.760 175.375 176.117 0.030 0.000 1.044 223 I CA -1.232 60.048 61.300 -0.034 0.000 1.064 223 I CB 2.002 39.932 38.000 -0.116 0.000 1.249 223 I HN 0.712 nan 8.210 nan 0.000 0.433 224 Y N 2.849 123.119 120.300 -0.050 0.000 2.387 224 Y HA 0.790 5.346 4.550 0.010 0.000 0.336 224 Y C -1.108 174.767 175.900 -0.042 0.000 1.067 224 Y CA -1.545 56.525 58.100 -0.051 0.000 1.114 224 Y CB 1.308 39.705 38.460 -0.106 0.000 1.208 224 Y HN 0.465 nan 8.280 nan 0.000 0.458 225 L N 4.925 126.198 121.223 0.083 0.000 2.825 225 L HA 0.667 5.014 4.340 0.010 0.000 0.236 225 L C 0.678 177.593 176.870 0.075 0.000 1.301 225 L CA 0.270 55.121 54.840 0.017 0.000 0.977 225 L CB -0.190 41.881 42.059 0.020 0.000 1.300 225 L HN 1.152 nan 8.230 nan 0.000 0.486 226 A N 0.578 123.483 122.820 0.143 0.000 5.938 226 A HA -0.144 4.182 4.320 0.010 0.000 0.284 226 A C 0.384 178.008 177.584 0.067 0.000 1.994 226 A CA 1.381 53.486 52.037 0.112 0.000 0.717 226 A CB -0.675 18.355 19.000 0.050 0.000 1.191 226 A HN 0.623 nan 8.150 nan 0.000 0.377 227 E N 0.358 120.573 120.200 0.025 0.000 2.433 227 E HA 0.785 5.142 4.350 0.010 0.000 0.273 227 E C -0.808 175.795 176.600 0.005 0.000 0.950 227 E CA -0.902 55.510 56.400 0.021 0.000 0.796 227 E CB 1.301 31.002 29.700 0.001 0.000 1.330 227 E HN 0.792 nan 8.360 nan 0.000 0.455 228 R N 0.525 121.033 120.500 0.013 0.000 2.621 228 R HA 0.354 4.700 4.340 0.010 0.000 0.292 228 R C -0.986 175.308 176.300 -0.010 0.000 0.969 228 R CA -0.856 55.239 56.100 -0.008 0.000 0.887 228 R CB 1.654 31.950 30.300 -0.006 0.000 1.180 228 R HN 0.522 nan 8.270 nan 0.000 0.450 229 D N 1.796 122.196 120.400 0.001 0.000 2.274 229 D HA 0.160 4.806 4.640 0.010 0.000 0.239 229 D C -0.258 176.065 176.300 0.037 0.000 1.104 229 D CA -0.278 53.737 54.000 0.024 0.000 0.840 229 D CB 1.246 42.074 40.800 0.047 0.000 1.100 229 D HN 0.557 nan 8.370 nan 0.000 0.477 230 C N 2.669 121.979 119.300 0.017 0.000 2.976 230 C HA 0.166 4.632 4.460 0.010 0.000 0.274 230 C C 2.049 177.126 174.990 0.145 0.000 1.487 230 C CA -0.415 58.628 59.018 0.043 0.000 1.789 230 C CB -1.069 26.630 27.740 -0.068 0.000 2.771 230 C HN 0.556 nan 8.230 nan 0.000 0.551 231 S N 1.163 116.956 115.700 0.155 0.000 2.423 231 S HA -0.076 4.400 4.470 0.010 0.000 0.231 231 S C 0.902 175.579 174.600 0.129 0.000 1.014 231 S CA 0.901 59.194 58.200 0.156 0.000 0.965 231 S CB -0.211 63.073 63.200 0.141 0.000 0.785 231 S HN 0.623 nan 8.310 nan 0.000 0.495 232 M N 3.107 122.789 119.600 0.137 0.000 2.429 232 M HA 0.187 4.673 4.480 0.010 0.000 0.334 232 M C -0.532 175.809 176.300 0.068 0.000 1.560 232 M CA -0.029 55.342 55.300 0.119 0.000 1.291 232 M CB -0.614 32.051 32.600 0.108 0.000 1.754 232 M HN 0.241 nan 8.290 nan 0.000 0.456 233 Q N 2.889 122.715 119.800 0.044 0.000 2.522 233 Q HA 0.645 4.991 4.340 0.010 0.000 0.285 233 Q C -1.405 174.568 176.000 -0.046 0.000 0.982 233 Q CA -0.962 54.846 55.803 0.007 0.000 0.805 233 Q CB 1.367 30.119 28.738 0.024 0.000 1.457 233 Q HN 0.606 nan 8.270 nan 0.000 0.394 234 R N 1.079 121.532 120.500 -0.079 0.000 2.514 234 R HA 0.522 4.868 4.340 0.010 0.000 0.296 234 R C -0.875 175.332 176.300 -0.156 0.000 1.012 234 R CA -0.552 55.458 56.100 -0.150 0.000 0.897 234 R CB 0.919 31.085 30.300 -0.223 0.000 1.184 234 R HN 0.845 nan 8.270 nan 0.000 0.440 235 R N 4.334 124.708 120.500 -0.210 0.000 3.251 235 R HA -0.212 4.135 4.340 0.010 0.000 0.249 235 R C -0.501 175.719 176.300 -0.134 0.000 0.949 235 R CA 1.163 57.123 56.100 -0.234 0.000 0.645 235 R CB -1.660 28.568 30.300 -0.120 0.000 1.065 235 R HN 0.951 nan 8.270 nan 0.000 0.452 236 H N -3.372 115.686 119.070 -0.020 0.000 3.415 236 H HA -0.163 4.399 4.556 0.010 0.000 0.213 236 H C -0.324 175.001 175.328 -0.004 0.000 1.091 236 H CA 1.466 57.508 56.048 -0.011 0.000 1.182 236 H CB -0.709 29.050 29.762 -0.005 0.000 1.160 236 H HN 0.472 nan 8.280 nan 0.000 0.319 237 Q N 1.550 121.384 119.800 0.056 0.000 2.333 237 Q HA 0.361 4.707 4.340 0.010 0.000 0.265 237 Q C 0.399 176.414 176.000 0.025 0.000 0.989 237 Q CA -0.489 55.338 55.803 0.039 0.000 0.842 237 Q CB 2.015 30.768 28.738 0.026 0.000 1.262 237 Q HN 0.273 nan 8.270 nan 0.000 0.451 238 K N 0.908 121.329 120.400 0.035 0.000 2.436 238 K HA 0.101 4.427 4.320 0.010 0.000 0.275 238 K C 0.621 177.233 176.600 0.020 0.000 0.999 238 K CA -0.052 56.256 56.287 0.036 0.000 0.980 238 K CB 0.868 33.389 32.500 0.035 0.000 0.919 238 K HN 0.290 nan 8.250 nan 0.000 0.484 239 V N 1.773 121.700 119.914 0.022 0.000 2.996 239 V HA 0.040 4.166 4.120 0.010 0.000 0.235 239 V C -0.051 176.048 176.094 0.009 0.000 1.205 239 V CA 0.177 62.486 62.300 0.016 0.000 1.225 239 V CB 1.177 33.005 31.823 0.009 0.000 0.995 239 V HN 0.454 nan 8.190 nan 0.000 0.484 240 V N 1.110 121.030 119.914 0.009 0.000 2.709 240 V HA 0.626 4.752 4.120 0.010 0.000 0.308 240 V C -1.162 174.967 176.094 0.059 0.000 1.062 240 V CA -0.578 61.730 62.300 0.012 0.000 0.901 240 V CB 2.039 33.824 31.823 -0.065 0.000 1.003 240 V HN 0.468 nan 8.190 nan 0.000 0.425 241 E N 2.412 122.652 120.200 0.066 0.000 2.336 241 E HA 0.775 5.131 4.350 0.010 0.000 0.267 241 E C -1.067 175.592 176.600 0.097 0.000 0.906 241 E CA -0.890 55.552 56.400 0.071 0.000 0.781 241 E CB 2.516 32.231 29.700 0.025 0.000 1.261 241 E HN 0.873 nan 8.360 nan 0.000 0.436 242 E N -0.102 120.150 120.200 0.087 0.000 2.413 242 E HA 0.839 5.195 4.350 0.010 0.000 0.277 242 E C -1.603 174.968 176.600 -0.048 0.000 0.958 242 E CA -1.493 54.950 56.400 0.071 0.000 0.779 242 E CB 1.841 31.673 29.700 0.221 0.000 1.278 242 E HN 0.456 nan 8.360 nan 0.000 0.456 243 A N 2.004 124.698 122.820 -0.210 0.000 2.455 243 A HA 0.688 5.014 4.320 0.010 0.000 0.300 243 A C -2.760 174.464 177.584 -0.599 0.000 1.040 243 A CA -1.562 50.316 52.037 -0.265 0.000 0.697 243 A CB 1.562 20.493 19.000 -0.115 0.000 1.265 243 A HN 0.524 nan 8.150 nan 0.000 0.407 244 P HA 0.385 nan 4.420 nan 0.000 0.277 244 P C -0.046 177.180 177.300 -0.124 0.000 1.276 244 P CA -0.092 62.898 63.100 -0.182 0.000 0.788 244 P CB 0.692 32.345 31.700 -0.079 0.000 1.114 245 A N 0.729 123.515 122.820 -0.057 0.000 2.362 245 A HA 0.454 4.780 4.320 0.010 0.000 0.276 245 A C -2.149 175.420 177.584 -0.026 0.000 1.153 245 A CA -1.480 50.534 52.037 -0.039 0.000 0.813 245 A CB -1.308 17.637 19.000 -0.093 0.000 1.081 245 A HN 0.351 nan 8.150 nan 0.000 0.507 246 P HA 0.225 nan 4.420 nan 0.000 0.265 246 P C 1.171 178.439 177.300 -0.052 0.000 1.187 246 P CA 1.854 64.939 63.100 -0.024 0.000 0.766 246 P CB 0.676 32.334 31.700 -0.070 0.000 0.820 247 G N 2.344 111.117 108.800 -0.046 0.000 2.225 247 G HA2 -0.219 3.747 3.960 0.010 0.000 0.254 247 G HA3 -0.219 3.747 3.960 0.010 0.000 0.254 247 G C 0.172 175.055 174.900 -0.029 0.000 0.988 247 G CA -0.409 44.678 45.100 -0.022 0.000 0.625 247 G HN 0.479 nan 8.290 nan 0.000 0.527 248 I N 3.317 123.838 120.570 -0.080 0.000 2.436 248 I HA 0.289 4.466 4.170 0.010 0.000 0.289 248 I C 1.468 177.577 176.117 -0.014 0.000 1.083 248 I CA 0.199 61.453 61.300 -0.077 0.000 1.372 248 I CB -0.095 37.839 38.000 -0.110 0.000 1.408 248 I HN 0.364 nan 8.210 nan 0.000 0.516 249 T N 4.714 119.275 114.554 0.011 0.000 2.868 249 T HA 0.273 4.630 4.350 0.010 0.000 0.292 249 T C -1.674 173.040 174.700 0.023 0.000 1.028 249 T CA -1.498 60.612 62.100 0.018 0.000 1.059 249 T CB 1.074 69.955 68.868 0.022 0.000 0.991 249 T HN 0.310 nan 8.240 nan 0.000 0.531 250 P HA -0.113 nan 4.420 nan 0.000 0.216 250 P C 1.164 178.487 177.300 0.038 0.000 1.150 250 P CA 1.142 64.265 63.100 0.038 0.000 0.843 250 P CB 0.063 31.788 31.700 0.040 0.000 0.787 251 E N -0.769 119.451 120.200 0.033 0.000 2.047 251 E HA -0.106 4.251 4.350 0.010 0.000 0.191 251 E C 2.071 178.697 176.600 0.043 0.000 0.987 251 E CA 0.840 57.261 56.400 0.036 0.000 0.799 251 E CB -1.113 28.602 29.700 0.025 0.000 0.752 251 E HN 0.177 nan 8.360 nan 0.000 0.449 252 L N 0.497 121.744 121.223 0.041 0.000 2.046 252 L HA -0.195 4.151 4.340 0.010 0.000 0.208 252 L C 2.685 179.553 176.870 -0.003 0.000 1.077 252 L CA 1.311 56.193 54.840 0.071 0.000 0.747 252 L CB -0.221 41.932 42.059 0.156 0.000 0.896 252 L HN 0.101 nan 8.230 nan 0.000 0.432 253 R N 0.115 120.595 120.500 -0.033 0.000 2.094 253 R HA -0.264 4.082 4.340 0.010 0.000 0.239 253 R C 2.457 178.623 176.300 -0.222 0.000 1.137 253 R CA 2.107 58.136 56.100 -0.119 0.000 0.943 253 R CB -0.257 30.038 30.300 -0.008 0.000 0.850 253 R HN 0.196 nan 8.270 nan 0.000 0.433 254 R N -0.880 119.567 120.500 -0.088 0.000 2.081 254 R HA -0.213 4.133 4.340 0.010 0.000 0.235 254 R C 2.238 178.399 176.300 -0.232 0.000 1.131 254 R CA 1.874 57.909 56.100 -0.108 0.000 0.960 254 R CB -0.544 29.779 30.300 0.038 0.000 0.856 254 R HN 0.370 nan 8.270 nan 0.000 0.436 255 Y N 0.608 120.762 120.300 -0.243 0.000 2.070 255 Y HA -0.265 4.292 4.550 0.010 0.000 0.280 255 Y C 2.022 177.692 175.900 -0.385 0.000 1.148 255 Y CA 2.039 59.993 58.100 -0.243 0.000 1.125 255 Y CB -0.331 38.037 38.460 -0.153 0.000 0.975 255 Y HN 0.125 nan 8.280 nan 0.000 0.492 256 I N 0.459 120.826 120.570 -0.338 0.000 2.353 256 I HA -0.070 4.106 4.170 0.010 0.000 0.248 256 I C 2.473 178.131 176.117 -0.766 0.000 1.119 256 I CA 1.754 62.657 61.300 -0.662 0.000 1.417 256 I CB -1.034 36.221 38.000 -1.241 0.000 1.078 256 I HN 0.331 nan 8.210 nan 0.000 0.421 257 G N -0.352 107.884 108.800 -0.939 0.000 2.421 257 G HA2 -0.245 3.721 3.960 0.010 0.000 0.216 257 G HA3 -0.245 3.721 3.960 0.010 0.000 0.216 257 G C 1.557 175.763 174.900 -1.156 0.000 1.171 257 G CA 0.826 45.051 45.100 -1.460 0.000 0.775 257 G HN 0.484 nan 8.290 nan 0.000 0.543 258 E N 0.061 119.739 120.200 -0.870 0.000 2.110 258 E HA -0.082 4.274 4.350 0.010 0.000 0.193 258 E C 2.748 179.133 176.600 -0.359 0.000 0.988 258 E CA 0.499 56.666 56.400 -0.388 0.000 0.804 258 E CB -0.070 29.474 29.700 -0.259 0.000 0.745 258 E HN 0.332 nan 8.360 nan 0.000 0.458 259 R N 0.031 120.249 120.500 -0.469 0.000 2.092 259 R HA -0.077 4.270 4.340 0.010 0.000 0.231 259 R C 2.456 178.507 176.300 -0.415 0.000 1.119 259 R CA 1.228 57.086 56.100 -0.403 0.000 0.970 259 R CB -0.299 29.745 30.300 -0.427 0.000 0.864 259 R HN 0.217 nan 8.270 nan 0.000 0.440 260 C N -0.101 118.857 119.300 -0.570 0.000 2.432 260 C HA -0.041 4.425 4.460 0.010 0.000 0.277 260 C C 2.894 177.568 174.990 -0.528 0.000 1.249 260 C CA 0.768 59.226 59.018 -0.934 0.000 1.725 260 C CB -0.948 26.136 27.740 -1.093 0.000 2.028 260 C HN 0.604 nan 8.230 nan 0.000 0.477 261 A N 0.463 123.128 122.820 -0.259 0.000 1.883 261 A HA -0.232 4.094 4.320 0.010 0.000 0.217 261 A C 2.286 179.838 177.584 -0.054 0.000 1.186 261 A CA 2.023 54.024 52.037 -0.059 0.000 0.624 261 A CB -0.588 18.447 19.000 0.058 0.000 0.822 261 A HN 0.575 nan 8.150 nan 0.000 0.444 262 K N 0.016 120.354 120.400 -0.104 0.000 2.097 262 K HA -0.077 4.249 4.320 0.010 0.000 0.206 262 K C 2.165 178.732 176.600 -0.054 0.000 1.049 262 K CA 1.383 57.624 56.287 -0.076 0.000 0.933 262 K CB -0.475 31.961 32.500 -0.107 0.000 0.717 262 K HN 0.360 nan 8.250 nan 0.000 0.442 263 A N 1.045 123.813 122.820 -0.087 0.000 1.908 263 A HA -0.199 4.128 4.320 0.010 0.000 0.218 263 A C 2.651 180.285 177.584 0.083 0.000 1.181 263 A CA 1.795 53.823 52.037 -0.014 0.000 0.627 263 A CB -1.109 17.881 19.000 -0.018 0.000 0.818 263 A HN 0.522 nan 8.150 nan 0.000 0.445 264 C N -1.164 118.209 119.300 0.122 0.000 2.398 264 C HA -0.115 4.351 4.460 0.010 0.000 0.276 264 C C 2.753 177.833 174.990 0.149 0.000 1.222 264 C CA 1.248 60.375 59.018 0.182 0.000 1.746 264 C CB -1.366 26.488 27.740 0.189 0.000 2.039 264 C HN 0.484 nan 8.230 nan 0.000 0.470 265 V N 1.072 121.036 119.914 0.084 0.000 2.295 265 V HA -0.203 3.923 4.120 0.010 0.000 0.246 265 V C 2.081 178.203 176.094 0.048 0.000 1.049 265 V CA 2.324 64.659 62.300 0.059 0.000 1.024 265 V CB -0.804 31.036 31.823 0.028 0.000 0.648 265 V HN 0.439 nan 8.190 nan 0.000 0.447 266 D N 0.554 120.975 120.400 0.034 0.000 2.149 266 D HA -0.146 4.500 4.640 0.010 0.000 0.198 266 D C 1.778 178.099 176.300 0.034 0.000 0.990 266 D CA 1.892 55.905 54.000 0.021 0.000 0.839 266 D CB -0.227 40.575 40.800 0.002 0.000 0.948 266 D HN 0.699 nan 8.370 nan 0.000 0.460 267 I N -4.260 116.348 120.570 0.063 0.000 3.883 267 I HA 0.359 4.535 4.170 0.010 0.000 0.326 267 I C 1.140 177.311 176.117 0.089 0.000 1.283 267 I CA 0.255 61.599 61.300 0.073 0.000 1.161 267 I CB 0.058 38.110 38.000 0.087 0.000 1.012 267 I HN -0.030 nan 8.210 nan 0.000 0.421 268 G N 1.488 110.340 108.800 0.087 0.000 2.249 268 G HA2 -0.368 3.598 3.960 0.010 0.000 0.273 268 G HA3 -0.368 3.598 3.960 0.010 0.000 0.273 268 G C 0.067 175.020 174.900 0.089 0.000 1.036 268 G CA 0.319 45.460 45.100 0.069 0.000 0.824 268 G HN 0.666 nan 8.290 nan 0.000 0.504 269 Y N 0.274 120.592 120.300 0.029 0.000 2.702 269 Y HA 0.352 4.908 4.550 0.010 0.000 0.336 269 Y C 1.032 176.952 175.900 0.034 0.000 1.235 269 Y CA 0.564 58.686 58.100 0.036 0.000 1.492 269 Y CB 0.469 38.966 38.460 0.062 0.000 1.308 269 Y HN 0.384 nan 8.280 nan 0.000 0.589 270 R N 3.844 123.989 120.500 -0.591 0.000 2.538 270 R HA 0.539 4.885 4.340 0.010 0.000 0.292 270 R C -0.412 175.627 176.300 -0.435 0.000 1.008 270 R CA 0.253 56.154 56.100 -0.331 0.000 0.896 270 R CB 1.126 31.298 30.300 -0.213 0.000 1.187 270 R HN 1.016 nan 8.270 nan 0.000 0.440 271 G N 1.940 110.665 108.800 -0.124 0.000 2.500 271 G HA2 0.041 4.007 3.960 0.010 0.000 0.209 271 G HA3 0.041 4.007 3.960 0.010 0.000 0.209 271 G C -1.081 173.926 174.900 0.178 0.000 1.283 271 G CA -0.432 44.648 45.100 -0.033 0.000 0.960 271 G HN 0.835 nan 8.290 nan 0.000 0.528 272 A N -0.546 122.370 122.820 0.160 0.000 2.340 272 A HA 0.966 5.292 4.320 0.010 0.000 0.268 272 A C 0.834 178.624 177.584 0.344 0.000 1.100 272 A CA 1.103 53.269 52.037 0.215 0.000 0.803 272 A CB 1.043 20.109 19.000 0.110 0.000 1.043 272 A HN 2.578 nan 8.150 nan 0.000 0.488 273 G N -0.614 108.329 108.800 0.239 0.000 2.677 273 G HA2 0.578 4.544 3.960 0.010 0.000 0.291 273 G HA3 0.578 4.544 3.960 0.010 0.000 0.291 273 G C -1.173 173.749 174.900 0.037 0.000 1.435 273 G CA -0.361 44.788 45.100 0.081 0.000 0.826 273 G HN 0.786 nan 8.290 nan 0.000 0.491 274 T N 0.842 115.378 114.554 -0.031 0.000 2.881 274 T HA 0.480 4.836 4.350 0.010 0.000 0.291 274 T C -1.184 173.503 174.700 -0.021 0.000 0.990 274 T CA -0.187 61.948 62.100 0.059 0.000 0.976 274 T CB 0.904 69.810 68.868 0.063 0.000 0.970 274 T HN 0.281 nan 8.240 nan 0.000 0.438 275 F N 2.567 122.562 119.950 0.077 0.000 2.404 275 F HA 0.303 4.837 4.527 0.011 0.000 0.358 275 F C 1.166 176.972 175.800 0.010 0.000 1.120 275 F CA -0.773 57.286 58.000 0.098 0.000 1.144 275 F CB 0.622 39.750 39.000 0.213 0.000 1.133 275 F HN 0.441 nan 8.300 nan 0.000 0.495 276 E N 3.896 124.054 120.200 -0.070 0.000 2.227 276 E HA 0.384 4.740 4.350 0.010 0.000 0.282 276 E C -1.115 175.330 176.600 -0.258 0.000 1.015 276 E CA -0.349 56.027 56.400 -0.040 0.000 0.823 276 E CB 1.156 30.869 29.700 0.021 0.000 1.081 276 E HN 0.335 nan 8.360 nan 0.000 0.396 277 F N 1.634 121.745 119.950 0.269 0.000 2.561 277 F HA 0.404 4.938 4.527 0.010 0.000 0.321 277 F C -0.046 175.979 175.800 0.375 0.000 1.065 277 F CA -0.933 57.282 58.000 0.357 0.000 0.934 277 F CB 1.092 40.428 39.000 0.560 0.000 1.215 277 F HN 0.160 nan 8.300 nan 0.000 0.471 278 L N 2.272 123.810 121.223 0.525 0.000 2.325 278 L HA 0.438 4.784 4.340 0.010 0.000 0.279 278 L C -1.134 176.022 176.870 0.475 0.000 1.054 278 L CA -0.611 54.475 54.840 0.410 0.000 0.804 278 L CB 1.459 43.664 42.059 0.243 0.000 1.200 278 L HN 0.539 nan 8.230 nan 0.000 0.436 279 F N 2.967 122.989 119.950 0.121 0.000 2.499 279 F HA 0.480 5.013 4.527 0.010 0.000 0.333 279 F C -0.385 175.391 175.800 -0.041 0.000 1.138 279 F CA -0.204 57.729 58.000 -0.111 0.000 0.945 279 F CB 1.250 40.044 39.000 -0.343 0.000 1.181 279 F HN 0.472 nan 8.300 nan 0.000 0.435 280 E N 4.999 124.895 120.200 -0.506 0.000 2.304 280 E HA 0.235 4.591 4.350 0.010 0.000 0.277 280 E C -0.868 175.461 176.600 -0.452 0.000 0.898 280 E CA -0.630 55.544 56.400 -0.376 0.000 0.764 280 E CB 1.091 30.727 29.700 -0.106 0.000 1.216 280 E HN 0.746 nan 8.360 nan 0.000 0.419 281 N N 2.568 121.025 118.700 -0.405 0.000 2.727 281 N HA -0.229 4.518 4.740 0.010 0.000 0.249 281 N C 0.511 175.793 175.510 -0.380 0.000 1.048 281 N CA 1.476 54.351 53.050 -0.292 0.000 0.714 281 N CB -1.350 37.048 38.487 -0.148 0.000 0.959 281 N HN 0.984 nan 8.380 nan 0.000 0.544 282 G N -1.223 107.169 108.800 -0.680 0.000 2.155 282 G HA2 -0.317 3.649 3.960 0.010 0.000 0.257 282 G HA3 -0.317 3.649 3.960 0.010 0.000 0.257 282 G C -0.269 174.357 174.900 -0.458 0.000 0.983 282 G CA 0.721 45.522 45.100 -0.500 0.000 0.676 282 G HN 0.499 nan 8.290 nan 0.000 0.528 283 E N -0.794 118.989 120.200 -0.695 0.000 2.222 283 E HA 0.593 4.950 4.350 0.010 0.000 0.267 283 E C -0.721 175.551 176.600 -0.547 0.000 0.884 283 E CA -0.749 55.361 56.400 -0.482 0.000 0.764 283 E CB 1.245 30.683 29.700 -0.437 0.000 1.169 283 E HN 0.112 nan 8.360 nan 0.000 0.413 284 F N 1.863 121.647 119.950 -0.277 0.000 2.404 284 F HA 0.324 4.857 4.527 0.010 0.000 0.339 284 F C -0.264 175.394 175.800 -0.236 0.000 1.105 284 F CA -0.372 57.574 58.000 -0.090 0.000 1.087 284 F CB 0.785 39.669 39.000 -0.193 0.000 1.143 284 F HN 0.310 nan 8.300 nan 0.000 0.491 285 Y N 3.303 123.990 120.300 0.646 0.000 2.331 285 Y HA 0.257 4.813 4.550 0.010 0.000 0.326 285 Y C -0.477 175.764 175.900 0.569 0.000 1.020 285 Y CA -1.336 57.080 58.100 0.527 0.000 1.136 285 Y CB 1.095 39.722 38.460 0.278 0.000 1.157 285 Y HN 0.472 nan 8.280 nan 0.000 0.444 286 F N 5.594 125.813 119.950 0.448 0.000 2.538 286 F HA 0.213 4.746 4.527 0.010 0.000 0.371 286 F C 0.864 176.685 175.800 0.035 0.000 1.087 286 F CA 0.035 57.982 58.000 -0.089 0.000 1.250 286 F CB 0.631 39.557 39.000 -0.123 0.000 1.110 286 F HN 0.579 nan 8.300 nan 0.000 0.570 287 I N 1.018 121.086 120.570 -0.838 0.000 3.565 287 I HA 0.360 4.537 4.170 0.010 0.000 0.287 287 I C -0.576 175.016 176.117 -0.876 0.000 1.193 287 I CA -0.023 60.943 61.300 -0.556 0.000 1.402 287 I CB 0.104 37.978 38.000 -0.211 0.000 1.284 287 I HN 0.580 nan 8.210 nan 0.000 0.454 288 E N 1.333 120.708 120.200 -1.374 0.000 2.409 288 E HA 0.410 4.766 4.350 0.010 0.000 0.280 288 E C -1.503 174.774 176.600 -0.538 0.000 1.079 288 E CA -0.899 55.029 56.400 -0.785 0.000 0.840 288 E CB 1.852 31.379 29.700 -0.288 0.000 1.309 288 E HN 0.169 nan 8.360 nan 0.000 0.447 289 M N 2.126 121.667 119.600 -0.099 0.000 2.311 289 M HA 0.422 4.908 4.480 0.010 0.000 0.325 289 M C -1.652 174.585 176.300 -0.106 0.000 1.061 289 M CA -0.727 54.490 55.300 -0.138 0.000 0.957 289 M CB 1.583 34.020 32.600 -0.272 0.000 1.646 289 M HN 0.476 nan 8.290 nan 0.000 0.434 290 N N 2.752 121.396 118.700 -0.093 0.000 2.426 290 N HA 0.253 4.999 4.740 0.010 0.000 0.275 290 N C 0.087 175.609 175.510 0.020 0.000 1.019 290 N CA -0.092 52.952 53.050 -0.010 0.000 0.941 290 N CB 1.611 40.111 38.487 0.021 0.000 1.123 290 N HN 0.670 nan 8.380 nan 0.000 0.486 291 T N -1.386 113.230 114.554 0.102 0.000 3.223 291 T HA 0.179 4.535 4.350 0.010 0.000 0.259 291 T C 0.594 175.431 174.700 0.227 0.000 1.015 291 T CA -0.411 61.828 62.100 0.232 0.000 0.908 291 T CB -0.079 68.944 68.868 0.258 0.000 1.054 291 T HN 0.581 nan 8.240 nan 0.000 0.567 292 R N -0.579 120.025 120.500 0.173 0.000 2.912 292 R HA 0.770 5.117 4.340 0.010 0.000 0.262 292 R C -0.883 175.504 176.300 0.145 0.000 1.057 292 R CA -1.215 54.981 56.100 0.159 0.000 0.981 292 R CB 0.724 31.133 30.300 0.181 0.000 1.201 292 R HN 0.080 nan 8.270 nan 0.000 0.484 293 I N 0.926 121.579 120.570 0.138 0.000 2.836 293 I HA 0.015 4.192 4.170 0.010 0.000 0.285 293 I C -0.240 175.998 176.117 0.202 0.000 1.174 293 I CA 0.496 61.869 61.300 0.122 0.000 1.405 293 I CB 0.854 38.876 38.000 0.036 0.000 1.385 293 I HN 0.547 nan 8.210 nan 0.000 0.594 294 Q N 3.794 123.709 119.800 0.191 0.000 2.359 294 Q HA 0.335 4.681 4.340 0.010 0.000 0.275 294 Q C 0.926 177.017 176.000 0.151 0.000 1.082 294 Q CA -0.917 54.964 55.803 0.130 0.000 0.849 294 Q CB 1.981 30.751 28.738 0.054 0.000 1.377 294 Q HN 0.544 nan 8.270 nan 0.000 0.452 295 V N 1.208 120.954 119.914 -0.279 0.000 2.278 295 V HA -0.300 3.826 4.120 0.010 0.000 0.251 295 V C 1.872 177.923 176.094 -0.071 0.000 1.062 295 V CA 2.424 64.524 62.300 -0.332 0.000 1.038 295 V CB -0.589 30.933 31.823 -0.501 0.000 0.646 295 V HN 0.853 nan 8.190 nan 0.000 0.447 296 E N 0.936 121.101 120.200 -0.060 0.000 2.494 296 E HA -0.176 4.180 4.350 0.010 0.000 0.193 296 E C 1.778 178.351 176.600 -0.045 0.000 1.074 296 E CA 0.632 56.997 56.400 -0.059 0.000 0.867 296 E CB -0.859 28.820 29.700 -0.036 0.000 0.924 296 E HN 0.921 nan 8.360 nan 0.000 0.502 297 H N 1.210 120.291 119.070 0.017 0.000 2.390 297 H HA -0.014 4.548 4.556 0.010 0.000 0.298 297 H C -0.957 174.390 175.328 0.031 0.000 1.106 297 H CA 1.251 57.321 56.048 0.036 0.000 1.297 297 H CB -1.748 28.050 29.762 0.059 0.000 1.375 297 H HN 0.167 nan 8.280 nan 0.000 0.509 298 P HA -0.151 nan 4.420 nan 0.000 0.216 298 P C 2.314 179.567 177.300 -0.077 0.000 1.150 298 P CA 2.016 64.955 63.100 -0.269 0.000 0.837 298 P CB -0.288 31.234 31.700 -0.296 0.000 0.786 299 V N -3.561 116.322 119.914 -0.052 0.000 2.407 299 V HA -0.241 3.885 4.120 0.010 0.000 0.248 299 V C 1.915 178.014 176.094 0.008 0.000 1.055 299 V CA 2.581 64.879 62.300 -0.004 0.000 1.049 299 V CB -2.275 29.545 31.823 -0.006 0.000 0.662 299 V HN 0.070 nan 8.190 nan 0.000 0.455 300 T N 0.360 114.924 114.554 0.016 0.000 2.777 300 T HA -0.111 4.246 4.350 0.010 0.000 0.266 300 T C 1.810 176.532 174.700 0.037 0.000 1.040 300 T CA 1.883 64.003 62.100 0.033 0.000 1.141 300 T CB -0.310 68.595 68.868 0.061 0.000 0.868 300 T HN 0.702 nan 8.240 nan 0.000 0.444 301 E N 0.866 121.094 120.200 0.045 0.000 2.085 301 E HA -0.115 4.241 4.350 0.010 0.000 0.194 301 E C 2.255 178.853 176.600 -0.003 0.000 0.994 301 E CA 1.010 57.432 56.400 0.037 0.000 0.801 301 E CB -0.171 29.566 29.700 0.061 0.000 0.743 301 E HN 0.357 nan 8.360 nan 0.000 0.453 302 M N 0.454 120.050 119.600 -0.007 0.000 2.117 302 M HA -0.116 4.370 4.480 0.010 0.000 0.262 302 M C 2.588 178.853 176.300 -0.057 0.000 1.065 302 M CA 1.333 56.598 55.300 -0.058 0.000 1.114 302 M CB -0.967 31.667 32.600 0.056 0.000 1.361 302 M HN 0.230 nan 8.290 nan 0.000 0.408 303 I N -2.380 118.226 120.570 0.059 0.000 3.419 303 I HA 0.006 4.182 4.170 0.010 0.000 0.286 303 I C 1.742 177.894 176.117 0.057 0.000 1.268 303 I CA 1.214 62.582 61.300 0.114 0.000 1.414 303 I CB -0.504 37.548 38.000 0.086 0.000 1.074 303 I HN 0.254 nan 8.210 nan 0.000 0.457 304 T N -3.760 110.806 114.554 0.019 0.000 2.955 304 T HA 0.437 4.793 4.350 0.010 0.000 0.251 304 T C 1.654 176.354 174.700 0.001 0.000 1.002 304 T CA 0.486 62.594 62.100 0.013 0.000 0.970 304 T CB 0.458 69.326 68.868 -0.000 0.000 1.091 304 T HN 0.566 nan 8.240 nan 0.000 0.495 305 G N 1.247 110.035 108.800 -0.019 0.000 2.184 305 G HA2 -0.239 3.727 3.960 0.010 0.000 0.264 305 G HA3 -0.239 3.727 3.960 0.010 0.000 0.264 305 G C 0.077 174.974 174.900 -0.005 0.000 0.975 305 G CA 0.122 45.208 45.100 -0.023 0.000 0.642 305 G HN 0.784 nan 8.290 nan 0.000 0.536 306 V N 1.641 121.557 119.914 0.003 0.000 2.461 306 V HA 0.400 4.526 4.120 0.010 0.000 0.275 306 V C 0.273 176.385 176.094 0.030 0.000 1.047 306 V CA -0.597 61.709 62.300 0.011 0.000 0.955 306 V CB 1.768 33.595 31.823 0.006 0.000 0.988 306 V HN 0.333 nan 8.190 nan 0.000 0.471 307 D N 4.422 124.839 120.400 0.029 0.000 2.365 307 D HA 0.204 4.850 4.640 0.010 0.000 0.237 307 D C 0.861 177.186 176.300 0.041 0.000 1.190 307 D CA -0.034 53.991 54.000 0.043 0.000 0.867 307 D CB 1.310 42.128 40.800 0.030 0.000 1.050 307 D HN 0.450 nan 8.370 nan 0.000 0.491 308 L N 4.079 125.338 121.223 0.061 0.000 2.156 308 L HA -0.121 4.226 4.340 0.010 0.000 0.208 308 L C 2.153 179.020 176.870 -0.006 0.000 1.095 308 L CA 0.377 55.237 54.840 0.033 0.000 0.770 308 L CB -0.111 41.978 42.059 0.051 0.000 0.914 308 L HN 0.511 nan 8.230 nan 0.000 0.439 309 I N 0.202 120.754 120.570 -0.030 0.000 2.202 309 I HA -0.244 3.932 4.170 0.010 0.000 0.242 309 I C 2.384 178.510 176.117 0.015 0.000 1.091 309 I CA 1.550 62.837 61.300 -0.022 0.000 1.368 309 I CB -0.973 36.992 38.000 -0.060 0.000 1.058 309 I HN 0.255 nan 8.210 nan 0.000 0.410 310 K N 0.511 120.918 120.400 0.012 0.000 2.097 310 K HA -0.176 4.151 4.320 0.010 0.000 0.206 310 K C 2.048 178.654 176.600 0.012 0.000 1.049 310 K CA 1.016 57.311 56.287 0.013 0.000 0.933 310 K CB -0.014 32.493 32.500 0.012 0.000 0.717 310 K HN 0.219 nan 8.250 nan 0.000 0.442 311 E N 1.136 121.343 120.200 0.012 0.000 2.051 311 E HA -0.205 4.151 4.350 0.010 0.000 0.192 311 E C 2.056 178.657 176.600 0.003 0.000 0.991 311 E CA 1.264 57.670 56.400 0.010 0.000 0.799 311 E CB -0.107 29.603 29.700 0.017 0.000 0.748 311 E HN 0.378 nan 8.360 nan 0.000 0.449 312 Q N 0.115 119.917 119.800 0.003 0.000 2.077 312 Q HA -0.158 4.189 4.340 0.010 0.000 0.206 312 Q C 2.474 178.450 176.000 -0.040 0.000 0.989 312 Q CA 1.259 57.045 55.803 -0.027 0.000 0.853 312 Q CB -0.211 28.512 28.738 -0.025 0.000 0.907 312 Q HN 0.273 nan 8.270 nan 0.000 0.418 313 L N -0.153 121.067 121.223 -0.005 0.000 2.072 313 L HA -0.158 4.188 4.340 0.010 0.000 0.205 313 L C 2.513 179.377 176.870 -0.011 0.000 1.079 313 L CA 1.033 55.871 54.840 -0.003 0.000 0.752 313 L CB -0.335 41.737 42.059 0.022 0.000 0.906 313 L HN 0.134 nan 8.230 nan 0.000 0.436 314 R N 0.258 120.755 120.500 -0.006 0.000 2.083 314 R HA -0.153 4.194 4.340 0.010 0.000 0.237 314 R C 2.303 178.595 176.300 -0.013 0.000 1.137 314 R CA 1.557 57.654 56.100 -0.006 0.000 0.951 314 R CB -0.516 29.782 30.300 -0.002 0.000 0.851 314 R HN 0.287 nan 8.270 nan 0.000 0.434 315 I N 0.627 121.186 120.570 -0.017 0.000 2.226 315 I HA -0.271 3.905 4.170 0.010 0.000 0.245 315 I C 2.567 178.663 176.117 -0.035 0.000 1.100 315 I CA 1.309 62.594 61.300 -0.023 0.000 1.374 315 I CB -0.375 37.610 38.000 -0.025 0.000 1.057 315 I HN 0.220 nan 8.210 nan 0.000 0.413 316 A N 0.561 123.353 122.820 -0.047 0.000 2.019 316 A HA -0.051 4.275 4.320 0.010 0.000 0.219 316 A C 2.346 179.913 177.584 -0.029 0.000 1.164 316 A CA 1.550 53.556 52.037 -0.052 0.000 0.644 316 A CB -0.635 18.318 19.000 -0.079 0.000 0.805 316 A HN 0.428 nan 8.150 nan 0.000 0.449 317 A N -1.578 121.230 122.820 -0.020 0.000 2.235 317 A HA 0.404 4.731 4.320 0.010 0.000 0.208 317 A C 1.711 179.288 177.584 -0.011 0.000 1.172 317 A CA 1.134 53.164 52.037 -0.011 0.000 0.786 317 A CB -1.047 17.949 19.000 -0.006 0.000 0.804 317 A HN 1.866 nan 8.150 nan 0.000 0.479 318 G N -1.122 107.669 108.800 -0.015 0.000 2.136 318 G HA2 -0.239 3.727 3.960 0.010 0.000 0.242 318 G HA3 -0.239 3.727 3.960 0.010 0.000 0.242 318 G C -0.002 174.891 174.900 -0.011 0.000 0.989 318 G CA 0.288 45.380 45.100 -0.014 0.000 0.682 318 G HN 0.630 nan 8.290 nan 0.000 0.522 319 Q N 0.608 120.402 119.800 -0.010 0.000 2.260 319 Q HA 0.433 4.779 4.340 0.010 0.000 0.242 319 Q C -1.970 174.026 176.000 -0.006 0.000 0.932 319 Q CA -1.582 54.217 55.803 -0.007 0.000 0.891 319 Q CB 1.596 30.331 28.738 -0.005 0.000 1.222 319 Q HN 0.317 nan 8.270 nan 0.000 0.453 320 P HA 0.077 nan 4.420 nan 0.000 0.276 320 P C -0.398 176.901 177.300 -0.002 0.000 1.261 320 P CA -0.319 62.780 63.100 -0.002 0.000 0.800 320 P CB 0.677 32.376 31.700 -0.003 0.000 1.066 321 L N 1.041 122.264 121.223 0.000 0.000 2.559 321 L HA -0.066 4.281 4.340 0.010 0.000 0.282 321 L C 1.990 178.857 176.870 -0.006 0.000 1.232 321 L CA 0.306 55.146 54.840 -0.001 0.000 0.885 321 L CB -0.114 41.945 42.059 -0.001 0.000 1.131 321 L HN 0.521 nan 8.230 nan 0.000 0.498 322 S N 3.796 119.493 115.700 -0.006 0.000 2.522 322 S HA 0.075 4.551 4.470 0.010 0.000 0.227 322 S C 0.410 175.002 174.600 -0.013 0.000 0.986 322 S CA -0.071 58.124 58.200 -0.007 0.000 0.929 322 S CB -0.113 63.085 63.200 -0.004 0.000 0.769 322 S HN 0.524 nan 8.310 nan 0.000 0.529 323 I N -2.036 118.521 120.570 -0.022 0.000 2.894 323 I HA 0.639 4.815 4.170 0.010 0.000 0.302 323 I C -1.291 174.796 176.117 -0.050 0.000 1.188 323 I CA -1.184 60.095 61.300 -0.035 0.000 1.014 323 I CB 1.923 39.897 38.000 -0.044 0.000 1.242 323 I HN -0.133 nan 8.210 nan 0.000 0.430 324 K N 2.076 122.440 120.400 -0.060 0.000 2.090 324 K HA 0.315 4.642 4.320 0.010 0.000 0.249 324 K C 0.583 177.106 176.600 -0.129 0.000 0.995 324 K CA -0.552 55.690 56.287 -0.075 0.000 0.914 324 K CB 1.359 33.825 32.500 -0.057 0.000 1.057 324 K HN 0.536 nan 8.250 nan 0.000 0.462 325 Q N 1.549 121.260 119.800 -0.149 0.000 2.061 325 Q HA -0.212 4.134 4.340 0.010 0.000 0.204 325 Q C 1.151 176.992 176.000 -0.265 0.000 0.984 325 Q CA 1.869 57.526 55.803 -0.243 0.000 0.846 325 Q CB 0.035 28.640 28.738 -0.222 0.000 0.902 325 Q HN 0.592 nan 8.270 nan 0.000 0.421 326 E N -0.235 119.859 120.200 -0.177 0.000 2.267 326 E HA -0.201 4.155 4.350 0.010 0.000 0.197 326 E C 1.333 177.786 176.600 -0.246 0.000 0.998 326 E CA 1.102 57.407 56.400 -0.158 0.000 0.830 326 E CB 0.029 29.694 29.700 -0.059 0.000 0.751 326 E HN 0.556 nan 8.360 nan 0.000 0.491 327 E N 0.087 120.145 120.200 -0.237 0.000 2.474 327 E HA 0.026 4.382 4.350 0.010 0.000 0.194 327 E C -0.124 176.248 176.600 -0.380 0.000 1.041 327 E CA -0.105 56.172 56.400 -0.204 0.000 0.874 327 E CB 0.783 30.443 29.700 -0.067 0.000 0.914 327 E HN -0.051 nan 8.360 nan 0.000 0.498 328 V N 2.081 121.711 119.914 -0.473 0.000 2.455 328 V HA 0.108 4.235 4.120 0.010 0.000 0.273 328 V C -0.609 175.151 176.094 -0.557 0.000 1.045 328 V CA -0.042 62.022 62.300 -0.393 0.000 0.976 328 V CB 0.239 31.865 31.823 -0.327 0.000 0.993 328 V HN 0.190 nan 8.190 nan 0.000 0.475 329 H N 2.071 121.112 119.070 -0.048 0.000 2.744 329 H HA 0.456 5.018 4.556 0.010 0.000 0.339 329 H C -0.539 174.786 175.328 -0.005 0.000 1.004 329 H CA -0.799 55.235 56.048 -0.023 0.000 1.257 329 H CB 1.820 31.576 29.762 -0.011 0.000 1.552 329 H HN 0.449 nan 8.280 nan 0.000 0.522 330 V N 4.261 124.241 119.914 0.110 0.000 2.479 330 V HA 0.129 4.255 4.120 0.010 0.000 0.281 330 V C 0.374 176.530 176.094 0.103 0.000 1.031 330 V CA 0.333 62.684 62.300 0.084 0.000 1.038 330 V CB 0.159 32.017 31.823 0.059 0.000 0.981 330 V HN 0.690 nan 8.190 nan 0.000 0.478 331 R N 3.668 124.241 120.500 0.120 0.000 2.538 331 R HA 0.597 4.943 4.340 0.010 0.000 0.292 331 R C 0.397 176.839 176.300 0.236 0.000 1.008 331 R CA 0.486 56.675 56.100 0.147 0.000 0.896 331 R CB 1.711 32.096 30.300 0.141 0.000 1.187 331 R HN 0.988 nan 8.270 nan 0.000 0.440 332 G N 2.265 111.151 108.800 0.143 0.000 2.562 332 G HA2 -0.312 3.654 3.960 0.010 0.000 0.250 332 G HA3 -0.312 3.654 3.960 0.010 0.000 0.250 332 G C -1.105 173.799 174.900 0.007 0.000 1.269 332 G CA 0.306 45.405 45.100 -0.002 0.000 0.919 332 G HN 0.833 nan 8.290 nan 0.000 0.574 333 H N -0.911 117.981 119.070 -0.297 0.000 3.085 333 H HA 0.670 5.232 4.556 0.010 0.000 0.356 333 H C -0.184 175.063 175.328 -0.135 0.000 1.178 333 H CA 0.394 56.351 56.048 -0.152 0.000 1.214 333 H CB 1.491 31.154 29.762 -0.165 0.000 1.881 333 H HN 1.485 nan 8.280 nan 0.000 0.538 334 A N 3.354 126.156 122.820 -0.030 0.000 2.414 334 A HA 0.703 5.029 4.320 0.010 0.000 0.306 334 A C -1.478 176.183 177.584 0.128 0.000 1.054 334 A CA -0.576 51.525 52.037 0.107 0.000 0.724 334 A CB 1.510 20.589 19.000 0.132 0.000 1.267 334 A HN 0.406 nan 8.150 nan 0.000 0.418 335 V N 1.452 121.464 119.914 0.163 0.000 2.656 335 V HA 0.536 4.662 4.120 0.010 0.000 0.307 335 V C -0.242 175.925 176.094 0.121 0.000 1.051 335 V CA -0.527 61.878 62.300 0.175 0.000 0.893 335 V CB 1.740 33.709 31.823 0.243 0.000 0.999 335 V HN 0.989 nan 8.190 nan 0.000 0.426 336 E N 2.929 123.185 120.200 0.093 0.000 2.171 336 E HA 0.492 4.848 4.350 0.010 0.000 0.271 336 E C -1.505 175.130 176.600 0.059 0.000 0.916 336 E CA -0.447 55.991 56.400 0.064 0.000 0.774 336 E CB 1.621 31.333 29.700 0.020 0.000 1.128 336 E HN 0.738 nan 8.360 nan 0.000 0.403 337 C N 4.859 124.200 119.300 0.070 0.000 2.281 337 C HA 0.441 4.907 4.460 0.010 0.000 0.325 337 C C 0.141 175.173 174.990 0.071 0.000 1.282 337 C CA -0.715 58.338 59.018 0.060 0.000 1.640 337 C CB 0.050 27.831 27.740 0.069 0.000 2.288 337 C HN 0.729 nan 8.230 nan 0.000 0.507 338 R N 3.214 123.742 120.500 0.048 0.000 2.401 338 R HA 0.365 4.711 4.340 0.010 0.000 0.299 338 R C -0.432 175.918 176.300 0.084 0.000 1.064 338 R CA -0.103 56.026 56.100 0.049 0.000 1.000 338 R CB 0.396 30.713 30.300 0.029 0.000 0.973 338 R HN 0.538 nan 8.270 nan 0.000 0.438 339 I N 3.370 124.004 120.570 0.106 0.000 2.312 339 I HA 0.205 4.381 4.170 0.010 0.000 0.290 339 I C -0.052 176.136 176.117 0.118 0.000 1.008 339 I CA -0.561 60.827 61.300 0.148 0.000 1.226 339 I CB 0.805 38.963 38.000 0.264 0.000 1.371 339 I HN 0.571 nan 8.210 nan 0.000 0.468 340 N N 3.812 122.577 118.700 0.110 0.000 2.361 340 N HA 0.600 5.346 4.740 0.010 0.000 0.302 340 N C -0.267 175.299 175.510 0.093 0.000 1.074 340 N CA -0.657 52.453 53.050 0.101 0.000 0.850 340 N CB 2.146 40.693 38.487 0.101 0.000 1.228 340 N HN 0.708 nan 8.380 nan 0.000 0.491 341 A N 2.277 125.151 122.820 0.089 0.000 2.666 341 A HA 0.200 4.526 4.320 0.010 0.000 0.312 341 A C -0.238 177.378 177.584 0.053 0.000 1.471 341 A CA -0.066 52.013 52.037 0.069 0.000 1.134 341 A CB -0.614 18.428 19.000 0.071 0.000 1.129 341 A HN 0.799 nan 8.150 nan 0.000 0.539 342 E N 1.791 122.014 120.200 0.038 0.000 2.366 342 E HA 0.298 4.654 4.350 0.010 0.000 0.278 342 E C -1.566 175.012 176.600 -0.036 0.000 0.923 342 E CA -0.948 55.465 56.400 0.021 0.000 0.761 342 E CB 1.216 30.955 29.700 0.066 0.000 1.231 342 E HN 0.310 nan 8.360 nan 0.000 0.443 343 D N 3.390 123.750 120.400 -0.066 0.000 2.383 343 D HA 0.052 4.698 4.640 0.010 0.000 0.252 343 D C -1.270 174.864 176.300 -0.276 0.000 1.166 343 D CA -1.809 52.117 54.000 -0.123 0.000 0.879 343 D CB 1.395 42.138 40.800 -0.094 0.000 1.164 343 D HN 0.277 nan 8.370 nan 0.000 0.462 344 P HA -0.069 nan 4.420 nan 0.000 0.223 344 P C 0.305 177.224 177.300 -0.635 0.000 1.151 344 P CA 0.960 63.788 63.100 -0.454 0.000 0.787 344 P CB 0.454 32.016 31.700 -0.230 0.000 0.788 345 N N -0.853 117.608 118.700 -0.399 0.000 2.432 345 N HA -0.039 4.707 4.740 0.010 0.000 0.174 345 N C 1.612 176.996 175.510 -0.210 0.000 1.037 345 N CA 1.306 54.193 53.050 -0.272 0.000 0.892 345 N CB -0.262 38.147 38.487 -0.130 0.000 1.049 345 N HN 0.184 nan 8.380 nan 0.000 0.442 346 T N -3.009 111.430 114.554 -0.190 0.000 3.015 346 T HA 0.152 4.508 4.350 0.010 0.000 0.250 346 T C 0.435 175.210 174.700 0.125 0.000 1.057 346 T CA -0.187 61.905 62.100 -0.013 0.000 1.066 346 T CB -0.314 68.550 68.868 -0.007 0.000 0.959 346 T HN 0.129 nan 8.240 nan 0.000 0.488 347 F N 0.488 120.440 119.950 0.002 0.000 3.069 347 F HA -0.160 4.373 4.527 0.010 0.000 0.285 347 F C 0.342 176.147 175.800 0.008 0.000 0.827 347 F CA -0.077 57.926 58.000 0.006 0.000 1.108 347 F CB -2.203 36.800 39.000 0.004 0.000 1.252 347 F HN 0.285 nan 8.300 nan 0.000 0.483 348 L N 1.037 122.321 121.223 0.103 0.000 2.375 348 L HA 0.362 4.708 4.340 0.010 0.000 0.271 348 L C -1.674 175.223 176.870 0.045 0.000 1.107 348 L CA -1.865 53.015 54.840 0.067 0.000 0.806 348 L CB 0.601 42.680 42.059 0.033 0.000 1.146 348 L HN -0.347 nan 8.230 nan 0.000 0.447 349 P HA -0.066 nan 4.420 nan 0.000 0.264 349 P C -0.708 176.595 177.300 0.006 0.000 1.183 349 P CA 0.280 63.398 63.100 0.031 0.000 0.763 349 P CB 0.567 32.281 31.700 0.024 0.000 0.807 350 S N 3.616 119.321 115.700 0.007 0.000 2.269 350 S HA 0.376 4.852 4.470 0.010 0.000 0.194 350 S C -2.336 172.258 174.600 -0.010 0.000 1.547 350 S CA -1.708 56.486 58.200 -0.009 0.000 1.186 350 S CB -0.204 62.989 63.200 -0.012 0.000 1.069 350 S HN 0.238 nan 8.310 nan 0.000 0.473 351 P HA 0.681 nan 4.420 nan 0.000 0.275 351 P C 0.374 177.644 177.300 -0.051 0.000 1.266 351 P CA 0.102 63.179 63.100 -0.038 0.000 0.793 351 P CB 0.884 32.539 31.700 -0.075 0.000 1.074 352 G N -0.831 107.928 108.800 -0.069 0.000 2.362 352 G HA2 0.103 4.069 3.960 0.010 0.000 0.288 352 G HA3 0.103 4.069 3.960 0.010 0.000 0.288 352 G C -1.714 173.126 174.900 -0.099 0.000 1.305 352 G CA -0.804 44.252 45.100 -0.074 0.000 0.910 352 G HN 0.644 nan 8.290 nan 0.000 0.518 353 K N 0.248 120.600 120.400 -0.081 0.000 2.227 353 K HA 0.581 4.907 4.320 0.010 0.000 0.280 353 K C 0.154 176.728 176.600 -0.043 0.000 1.041 353 K CA -0.615 55.620 56.287 -0.088 0.000 0.905 353 K CB 0.493 32.957 32.500 -0.060 0.000 1.068 353 K HN 0.364 nan 8.250 nan 0.000 0.470 354 I N 4.511 125.056 120.570 -0.041 0.000 2.452 354 I HA -0.028 4.148 4.170 0.010 0.000 0.287 354 I C 1.517 177.660 176.117 0.043 0.000 1.079 354 I CA -0.042 61.268 61.300 0.017 0.000 1.387 354 I CB 1.311 39.325 38.000 0.023 0.000 1.404 354 I HN 0.808 nan 8.210 nan 0.000 0.522 355 T N 2.734 117.324 114.554 0.060 0.000 3.040 355 T HA 0.147 4.503 4.350 0.010 0.000 0.252 355 T C 0.788 175.544 174.700 0.093 0.000 1.064 355 T CA -0.014 62.124 62.100 0.064 0.000 1.110 355 T CB 0.268 69.163 68.868 0.043 0.000 0.921 355 T HN 0.552 nan 8.240 nan 0.000 0.480 356 R N -0.300 120.270 120.500 0.117 0.000 2.564 356 R HA 0.611 4.957 4.340 0.010 0.000 0.284 356 R C -2.364 174.071 176.300 0.226 0.000 1.031 356 R CA -1.000 55.183 56.100 0.137 0.000 0.904 356 R CB 1.756 32.102 30.300 0.076 0.000 1.199 356 R HN 0.298 nan 8.270 nan 0.000 0.443 357 F N 3.245 123.240 119.950 0.075 0.000 2.561 357 F HA 0.449 4.984 4.527 0.012 0.000 0.313 357 F C -1.556 174.311 175.800 0.112 0.000 1.126 357 F CA -0.617 57.426 58.000 0.072 0.000 0.918 357 F CB 1.724 40.774 39.000 0.083 0.000 1.199 357 F HN 0.691 nan 8.300 nan 0.000 0.444 358 H N 4.141 122.637 119.070 -0.957 0.000 2.840 358 H HA 0.697 5.259 4.556 0.010 0.000 0.340 358 H C -1.159 173.404 175.328 -1.275 0.000 1.004 358 H CA -0.323 55.155 56.048 -0.950 0.000 1.288 358 H CB 1.764 31.265 29.762 -0.435 0.000 1.607 358 H HN 0.884 nan 8.280 nan 0.000 0.522 359 A N 6.124 128.002 122.820 -1.571 0.000 2.354 359 A HA 0.443 4.769 4.320 0.010 0.000 0.269 359 A C -2.282 174.813 177.584 -0.814 0.000 1.109 359 A CA -1.357 49.936 52.037 -1.240 0.000 0.800 359 A CB -0.118 18.352 19.000 -0.884 0.000 1.045 359 A HN 0.606 nan 8.150 nan 0.000 0.489 360 P HA 0.402 nan 4.420 nan 0.000 0.274 360 P C 0.223 177.414 177.300 -0.182 0.000 1.231 360 P CA 0.206 63.133 63.100 -0.288 0.000 0.790 360 P CB 1.349 32.934 31.700 -0.192 0.000 0.951 361 G N -0.946 107.803 108.800 -0.084 0.000 3.176 361 G HA2 0.758 4.724 3.960 0.010 0.000 0.272 361 G HA3 0.758 4.724 3.960 0.010 0.000 0.272 361 G C -0.415 174.511 174.900 0.042 0.000 1.349 361 G CA -0.577 44.516 45.100 -0.011 0.000 0.953 361 G HN 0.822 nan 8.290 nan 0.000 0.559 362 G N -2.019 106.828 108.800 0.079 0.000 2.462 362 G HA2 0.366 4.332 3.960 0.010 0.000 0.685 362 G HA3 0.366 4.332 3.960 0.010 0.000 0.685 362 G C -0.837 174.194 174.900 0.218 0.000 1.295 362 G CA -0.434 44.741 45.100 0.125 0.000 0.941 362 G HN 1.297 nan 8.290 nan 0.000 0.554 363 F N 2.184 122.163 119.950 0.049 0.000 2.543 363 F HA 0.470 5.003 4.527 0.010 0.000 0.375 363 F C 1.628 177.485 175.800 0.095 0.000 1.075 363 F CA 0.719 58.759 58.000 0.066 0.000 1.225 363 F CB 0.572 39.609 39.000 0.061 0.000 1.099 363 F HN 2.188 nan 8.300 nan 0.000 0.561 364 G N 3.836 112.698 108.800 0.103 0.000 2.159 364 G HA2 -0.185 3.781 3.960 0.010 0.000 0.256 364 G HA3 -0.185 3.781 3.960 0.010 0.000 0.256 364 G C -0.480 174.479 174.900 0.097 0.000 0.977 364 G CA 0.144 45.244 45.100 -0.000 0.000 0.652 364 G HN 0.758 nan 8.290 nan 0.000 0.531 365 V N 0.975 120.963 119.914 0.124 0.000 2.370 365 V HA 0.655 4.781 4.120 0.010 0.000 0.279 365 V C 0.565 176.745 176.094 0.144 0.000 1.029 365 V CA -0.548 61.827 62.300 0.126 0.000 0.870 365 V CB 1.539 33.427 31.823 0.107 0.000 0.984 365 V HN 0.464 nan 8.190 nan 0.000 0.451 366 R N 5.096 125.691 120.500 0.159 0.000 2.439 366 R HA 0.346 4.692 4.340 0.010 0.000 0.310 366 R C -1.394 175.058 176.300 0.253 0.000 0.955 366 R CA -0.594 55.605 56.100 0.165 0.000 0.853 366 R CB 1.375 31.735 30.300 0.099 0.000 1.171 366 R HN 0.842 nan 8.270 nan 0.000 0.449 367 W N 6.573 127.900 121.300 0.045 0.000 2.361 367 W HA 0.317 4.982 4.660 0.009 0.000 0.314 367 W C -1.242 175.313 176.519 0.059 0.000 1.041 367 W CA -0.622 56.758 57.345 0.058 0.000 1.241 367 W CB 1.655 31.157 29.460 0.071 0.000 1.279 367 W HN 0.535 nan 8.180 nan 0.000 0.436 368 E N 4.786 124.671 120.200 -0.525 0.000 2.121 368 E HA 0.244 4.600 4.350 0.010 0.000 0.255 368 E C -0.958 175.177 176.600 -0.775 0.000 0.906 368 E CA -0.120 55.987 56.400 -0.488 0.000 0.745 368 E CB 1.730 31.277 29.700 -0.256 0.000 1.155 368 E HN 0.299 nan 8.360 nan 0.000 0.424 369 S N 1.414 116.669 115.700 -0.741 0.000 2.535 369 S HA 0.162 4.638 4.470 0.010 0.000 0.272 369 S C 0.378 174.838 174.600 -0.234 0.000 1.149 369 S CA -0.670 57.195 58.200 -0.558 0.000 0.888 369 S CB 0.587 63.268 63.200 -0.866 0.000 1.110 369 S HN 0.597 nan 8.310 nan 0.000 0.463 370 H N 3.499 122.428 119.070 -0.234 0.000 2.551 370 H HA 0.240 4.801 4.556 0.009 0.000 0.266 370 H C 1.005 176.168 175.328 -0.274 0.000 0.977 370 H CA 0.244 56.176 56.048 -0.193 0.000 1.163 370 H CB -0.737 28.902 29.762 -0.204 0.000 1.381 370 H HN 0.668 nan 8.280 nan 0.000 0.581 371 I N -0.114 119.995 120.570 -0.767 0.000 2.696 371 I HA 0.319 4.495 4.170 0.010 0.000 0.284 371 I C -0.641 175.152 176.117 -0.539 0.000 1.129 371 I CA -0.863 59.957 61.300 -0.800 0.000 1.410 371 I CB 0.541 38.126 38.000 -0.692 0.000 1.399 371 I HN 0.036 nan 8.210 nan 0.000 0.579 372 Y N 3.237 123.294 120.300 -0.405 0.000 2.625 372 Y HA 0.780 5.334 4.550 0.007 0.000 0.338 372 Y C -0.389 175.531 175.900 0.033 0.000 1.123 372 Y CA -1.606 56.398 58.100 -0.160 0.000 1.046 372 Y CB 0.525 38.977 38.460 -0.014 0.000 1.299 372 Y HN 0.822 nan 8.280 nan 0.000 0.464 373 A N 1.112 124.146 122.820 0.358 0.000 2.524 373 A HA 0.445 4.772 4.320 0.010 0.000 0.250 373 A C 1.385 179.128 177.584 0.265 0.000 1.078 373 A CA 0.950 53.156 52.037 0.282 0.000 0.761 373 A CB -1.320 17.853 19.000 0.289 0.000 1.012 373 A HN 2.231 nan 8.150 nan 0.000 0.500 374 G N 0.716 109.597 108.800 0.135 0.000 2.195 374 G HA2 -0.265 3.701 3.960 0.010 0.000 0.246 374 G HA3 -0.265 3.701 3.960 0.010 0.000 0.246 374 G C 0.150 175.060 174.900 0.017 0.000 0.984 374 G CA 0.443 45.613 45.100 0.117 0.000 0.633 374 G HN 1.585 nan 8.290 nan 0.000 0.525 375 Y N 2.675 122.749 120.300 -0.377 0.000 2.359 375 Y HA 0.554 5.109 4.550 0.008 0.000 0.330 375 Y C 0.436 176.183 175.900 -0.255 0.000 1.143 375 Y CA 0.566 58.314 58.100 -0.587 0.000 1.318 375 Y CB 1.029 38.755 38.460 -1.224 0.000 1.234 375 Y HN 0.061 nan 8.280 nan 0.000 0.522 376 T N 6.752 120.752 114.554 -0.925 0.000 2.749 376 T HA 0.310 4.666 4.350 0.010 0.000 0.287 376 T C -0.699 173.403 174.700 -0.997 0.000 0.970 376 T CA -0.599 61.086 62.100 -0.692 0.000 0.980 376 T CB 0.451 69.116 68.868 -0.339 0.000 0.924 376 T HN 0.471 nan 8.240 nan 0.000 0.456 377 V N 7.912 127.523 119.914 -0.504 0.000 2.439 377 V HA 0.188 4.315 4.120 0.010 0.000 0.271 377 V C -1.907 174.140 176.094 -0.079 0.000 1.040 377 V CA -1.551 60.653 62.300 -0.159 0.000 1.002 377 V CB 0.100 31.938 31.823 0.025 0.000 1.000 377 V HN 0.695 nan 8.190 nan 0.000 0.477 378 P HA 0.246 nan 4.420 nan 0.000 0.274 378 P C -1.973 175.286 177.300 -0.069 0.000 1.231 378 P CA -1.720 61.413 63.100 0.056 0.000 0.790 378 P CB 0.242 32.152 31.700 0.349 0.000 0.951 379 P HA -0.049 nan 4.420 nan 0.000 0.241 379 P C 0.448 177.465 177.300 -0.471 0.000 1.191 379 P CA 1.164 64.005 63.100 -0.432 0.000 0.771 379 P CB -0.068 31.294 31.700 -0.563 0.000 0.929 380 Y N -1.671 118.425 120.300 -0.340 0.000 2.523 380 Y HA 0.085 4.643 4.550 0.012 0.000 0.279 380 Y C 1.146 176.650 175.900 -0.661 0.000 1.139 380 Y CA 0.139 57.863 58.100 -0.627 0.000 1.296 380 Y CB -0.309 37.572 38.460 -0.965 0.000 1.045 380 Y HN -0.068 nan 8.280 nan 0.000 0.538 381 Y N -1.187 119.256 120.300 0.237 0.000 2.876 381 Y HA 0.349 4.902 4.550 0.007 0.000 0.318 381 Y C 0.129 176.102 175.900 0.121 0.000 1.275 381 Y CA -1.974 56.252 58.100 0.211 0.000 1.144 381 Y CB 0.174 38.785 38.460 0.252 0.000 1.376 381 Y HN -0.302 nan 8.280 nan 0.000 0.589 382 D N -0.171 120.392 120.400 0.272 0.000 2.361 382 D HA 0.064 4.711 4.640 0.010 0.000 0.239 382 D C 0.969 177.362 176.300 0.155 0.000 1.200 382 D CA 0.394 54.484 54.000 0.149 0.000 0.915 382 D CB 1.011 41.865 40.800 0.090 0.000 1.170 382 D HN 0.552 nan 8.370 nan 0.000 0.444 383 S N 0.554 116.324 115.700 0.115 0.000 2.489 383 S HA -0.064 4.412 4.470 0.010 0.000 0.228 383 S C 1.036 175.708 174.600 0.121 0.000 0.995 383 S CA -0.013 58.254 58.200 0.111 0.000 0.934 383 S CB -0.085 63.170 63.200 0.092 0.000 0.771 383 S HN 0.499 nan 8.310 nan 0.000 0.522 384 M N 2.846 122.516 119.600 0.117 0.000 2.251 384 M HA 0.257 4.744 4.480 0.010 0.000 0.346 384 M C 0.639 177.029 176.300 0.151 0.000 1.499 384 M CA -0.046 55.321 55.300 0.111 0.000 1.128 384 M CB 0.407 33.058 32.600 0.085 0.000 1.809 384 M HN 0.510 nan 8.290 nan 0.000 0.464 385 I N 1.459 122.105 120.570 0.127 0.000 4.070 385 I HA 0.555 4.731 4.170 0.010 0.000 0.328 385 I C 0.580 176.678 176.117 -0.033 0.000 1.298 385 I CA -0.210 61.158 61.300 0.113 0.000 1.173 385 I CB 0.338 38.374 38.000 0.060 0.000 1.051 385 I HN 0.633 nan 8.210 nan 0.000 0.409 386 G N 1.119 109.889 108.800 -0.049 0.000 2.523 386 G HA2 0.538 4.504 3.960 0.010 0.000 0.291 386 G HA3 0.538 4.504 3.960 0.010 0.000 0.291 386 G C -1.925 172.838 174.900 -0.227 0.000 1.450 386 G CA -0.870 44.050 45.100 -0.301 0.000 0.790 386 G HN 0.066 nan 8.290 nan 0.000 0.496 387 K N -0.107 120.050 120.400 -0.404 0.000 2.507 387 K HA 0.528 4.854 4.320 0.010 0.000 0.251 387 K C -1.643 174.909 176.600 -0.081 0.000 0.943 387 K CA -0.814 55.379 56.287 -0.157 0.000 0.794 387 K CB 2.869 35.293 32.500 -0.126 0.000 1.188 387 K HN 0.327 nan 8.250 nan 0.000 0.428 388 L N 4.454 125.780 121.223 0.171 0.000 2.287 388 L HA 0.534 4.880 4.340 0.010 0.000 0.287 388 L C -1.475 175.502 176.870 0.178 0.000 1.022 388 L CA -0.485 54.554 54.840 0.331 0.000 0.814 388 L CB 0.852 43.161 42.059 0.416 0.000 1.217 388 L HN 0.543 nan 8.230 nan 0.000 0.420 389 I N 5.015 125.682 120.570 0.161 0.000 2.418 389 I HA 0.423 4.600 4.170 0.010 0.000 0.287 389 I C -0.819 175.375 176.117 0.130 0.000 1.008 389 I CA -0.060 61.308 61.300 0.112 0.000 1.104 389 I CB 1.686 39.723 38.000 0.061 0.000 1.264 389 I HN 0.506 nan 8.210 nan 0.000 0.438 390 C N 5.334 124.709 119.300 0.126 0.000 2.379 390 C HA 0.532 4.998 4.460 0.010 0.000 0.323 390 C C -0.479 174.595 174.990 0.139 0.000 1.262 390 C CA -0.831 58.259 59.018 0.121 0.000 1.581 390 C CB 0.814 28.609 27.740 0.093 0.000 2.221 390 C HN 0.681 nan 8.230 nan 0.000 0.497 391 Y N 1.746 122.040 120.300 -0.010 0.000 2.446 391 Y HA 0.777 5.333 4.550 0.010 0.000 0.338 391 Y C 0.211 176.059 175.900 -0.085 0.000 1.055 391 Y CA 0.127 58.208 58.100 -0.031 0.000 1.101 391 Y CB 1.448 39.877 38.460 -0.053 0.000 1.221 391 Y HN 0.824 nan 8.280 nan 0.000 0.460 392 G N 3.162 111.434 108.800 -0.881 0.000 2.708 392 G HA2 0.218 4.185 3.960 0.010 0.000 0.289 392 G HA3 0.218 4.185 3.960 0.010 0.000 0.289 392 G C -0.436 173.902 174.900 -0.936 0.000 1.416 392 G CA -0.544 44.111 45.100 -0.742 0.000 0.829 392 G HN 0.645 nan 8.290 nan 0.000 0.480 393 E N -0.678 119.249 120.200 -0.455 0.000 2.338 393 E HA -0.084 4.272 4.350 0.010 0.000 0.197 393 E C 0.420 176.908 176.600 -0.186 0.000 1.007 393 E CA 1.170 57.424 56.400 -0.244 0.000 0.849 393 E CB -0.230 29.420 29.700 -0.083 0.000 0.774 393 E HN 0.521 nan 8.360 nan 0.000 0.506 394 N N -1.077 117.499 118.700 -0.207 0.000 2.853 394 N HA 0.169 4.915 4.740 0.010 0.000 0.258 394 N C 0.214 175.585 175.510 -0.231 0.000 1.444 394 N CA -0.817 52.135 53.050 -0.164 0.000 0.837 394 N CB 1.113 39.519 38.487 -0.134 0.000 1.489 394 N HN -0.172 nan 8.380 nan 0.000 0.529 395 R N -0.530 119.747 120.500 -0.371 0.000 2.091 395 R HA -0.136 4.210 4.340 0.010 0.000 0.238 395 R C 0.203 176.294 176.300 -0.348 0.000 1.136 395 R CA 2.003 57.714 56.100 -0.648 0.000 0.959 395 R CB -0.427 29.311 30.300 -0.937 0.000 0.856 395 R HN 0.638 nan 8.270 nan 0.000 0.437 396 D N -0.192 120.055 120.400 -0.254 0.000 2.123 396 D HA -0.146 4.501 4.640 0.010 0.000 0.196 396 D C 1.948 178.177 176.300 -0.118 0.000 0.992 396 D CA 1.337 55.239 54.000 -0.163 0.000 0.833 396 D CB -0.262 40.461 40.800 -0.128 0.000 0.954 396 D HN 0.108 nan 8.370 nan 0.000 0.455 397 V N 1.495 121.331 119.914 -0.130 0.000 2.295 397 V HA -0.250 3.877 4.120 0.010 0.000 0.246 397 V C 2.563 178.595 176.094 -0.102 0.000 1.049 397 V CA 1.821 64.054 62.300 -0.111 0.000 1.024 397 V CB -0.883 30.858 31.823 -0.136 0.000 0.648 397 V HN 0.191 nan 8.190 nan 0.000 0.447 398 A N -0.060 122.683 122.820 -0.127 0.000 1.908 398 A HA -0.211 4.115 4.320 0.010 0.000 0.218 398 A C 2.188 179.777 177.584 0.008 0.000 1.181 398 A CA 2.164 54.163 52.037 -0.063 0.000 0.627 398 A CB -0.575 18.412 19.000 -0.021 0.000 0.818 398 A HN 0.521 nan 8.150 nan 0.000 0.445 399 I N -0.460 120.112 120.570 0.003 0.000 2.252 399 I HA -0.243 3.933 4.170 0.010 0.000 0.245 399 I C 2.976 179.127 176.117 0.058 0.000 1.102 399 I CA 0.972 62.318 61.300 0.077 0.000 1.385 399 I CB -0.334 37.713 38.000 0.079 0.000 1.064 399 I HN 0.355 nan 8.210 nan 0.000 0.414 400 A N 0.745 123.574 122.820 0.016 0.000 1.902 400 A HA -0.223 4.103 4.320 0.010 0.000 0.217 400 A C 2.401 179.998 177.584 0.022 0.000 1.181 400 A CA 1.583 53.629 52.037 0.016 0.000 0.623 400 A CB -0.597 18.401 19.000 -0.003 0.000 0.818 400 A HN 0.285 nan 8.150 nan 0.000 0.443 401 R N -1.882 118.626 120.500 0.014 0.000 2.081 401 R HA -0.158 4.189 4.340 0.010 0.000 0.235 401 R C 2.231 178.556 176.300 0.042 0.000 1.131 401 R CA 1.804 57.918 56.100 0.024 0.000 0.960 401 R CB -0.349 29.957 30.300 0.010 0.000 0.856 401 R HN 0.569 nan 8.270 nan 0.000 0.436 402 M N 1.276 120.909 119.600 0.055 0.000 2.117 402 M HA -0.170 4.317 4.480 0.010 0.000 0.262 402 M C 1.573 177.906 176.300 0.055 0.000 1.065 402 M CA 1.814 57.156 55.300 0.069 0.000 1.114 402 M CB -0.016 32.640 32.600 0.093 0.000 1.361 402 M HN -0.101 nan 8.290 nan 0.000 0.408 403 K N -0.201 120.230 120.400 0.053 0.000 2.044 403 K HA -0.181 4.145 4.320 0.010 0.000 0.210 403 K C 1.750 178.367 176.600 0.029 0.000 1.049 403 K CA 2.188 58.500 56.287 0.042 0.000 0.927 403 K CB -0.520 32.006 32.500 0.043 0.000 0.713 403 K HN 0.589 nan 8.250 nan 0.000 0.443 404 N N 0.215 118.931 118.700 0.027 0.000 2.216 404 N HA -0.099 4.647 4.740 0.010 0.000 0.183 404 N C 1.825 177.341 175.510 0.009 0.000 1.017 404 N CA 0.679 53.740 53.050 0.018 0.000 0.861 404 N CB -0.054 38.445 38.487 0.021 0.000 0.986 404 N HN 0.173 nan 8.380 nan 0.000 0.428 405 A N 1.269 124.098 122.820 0.016 0.000 1.898 405 A HA -0.049 4.278 4.320 0.010 0.000 0.216 405 A C 2.137 179.709 177.584 -0.020 0.000 1.181 405 A CA 0.904 52.941 52.037 -0.000 0.000 0.620 405 A CB -0.665 18.353 19.000 0.030 0.000 0.819 405 A HN 0.156 nan 8.150 nan 0.000 0.442 406 L N -0.584 120.644 121.223 0.008 0.000 2.046 406 L HA -0.230 4.116 4.340 0.010 0.000 0.208 406 L C 2.857 179.721 176.870 -0.009 0.000 1.077 406 L CA 1.262 56.107 54.840 0.009 0.000 0.747 406 L CB -0.437 41.639 42.059 0.029 0.000 0.896 406 L HN 0.425 nan 8.230 nan 0.000 0.432 407 Q N -0.468 119.328 119.800 -0.006 0.000 2.167 407 Q HA -0.236 4.111 4.340 0.010 0.000 0.202 407 Q C 1.972 177.955 176.000 -0.027 0.000 0.970 407 Q CA 1.242 57.038 55.803 -0.011 0.000 0.855 407 Q CB -0.047 28.689 28.738 -0.003 0.000 0.911 407 Q HN 0.578 nan 8.270 nan 0.000 0.438 408 E N 0.269 120.445 120.200 -0.039 0.000 2.216 408 E HA -0.070 4.286 4.350 0.010 0.000 0.192 408 E C 0.208 176.750 176.600 -0.096 0.000 0.988 408 E CA -0.219 56.150 56.400 -0.052 0.000 0.834 408 E CB 0.229 29.901 29.700 -0.047 0.000 0.772 408 E HN 0.027 nan 8.360 nan 0.000 0.479 409 L N 1.972 123.112 121.223 -0.138 0.000 2.513 409 L HA 0.136 4.482 4.340 0.010 0.000 0.272 409 L C -0.709 176.083 176.870 -0.130 0.000 1.187 409 L CA 0.787 55.495 54.840 -0.220 0.000 0.895 409 L CB 0.454 42.385 42.059 -0.213 0.000 1.147 409 L HN -0.018 nan 8.230 nan 0.000 0.483 410 I N 7.112 127.583 120.570 -0.164 0.000 2.382 410 I HA 0.355 4.531 4.170 0.010 0.000 0.286 410 I C -0.639 175.511 176.117 0.056 0.000 1.002 410 I CA -0.285 60.982 61.300 -0.055 0.000 1.135 410 I CB 1.185 39.154 38.000 -0.052 0.000 1.288 410 I HN 0.502 nan 8.210 nan 0.000 0.448 411 I N 5.323 125.968 120.570 0.124 0.000 2.521 411 I HA 0.306 4.482 4.170 0.010 0.000 0.277 411 I C -1.074 175.114 176.117 0.119 0.000 1.054 411 I CA -0.547 60.879 61.300 0.210 0.000 1.117 411 I CB 1.121 39.260 38.000 0.232 0.000 1.217 411 I HN 0.398 nan 8.210 nan 0.000 0.469 412 D N 3.701 124.166 120.400 0.109 0.000 2.229 412 D HA 0.604 5.250 4.640 0.010 0.000 0.249 412 D C 1.054 177.388 176.300 0.057 0.000 1.027 412 D CA 0.392 54.432 54.000 0.066 0.000 0.923 412 D CB 2.141 42.973 40.800 0.053 0.000 1.174 412 D HN 0.761 nan 8.370 nan 0.000 0.443 413 G N 0.320 109.141 108.800 0.034 0.000 2.279 413 G HA2 -0.201 3.766 3.960 0.010 0.000 0.223 413 G HA3 -0.201 3.766 3.960 0.010 0.000 0.223 413 G C 0.346 175.252 174.900 0.010 0.000 1.015 413 G CA 0.357 45.469 45.100 0.020 0.000 0.621 413 G HN 0.614 nan 8.290 nan 0.000 0.506 414 I N -2.189 118.393 120.570 0.020 0.000 3.002 414 I HA 0.818 4.994 4.170 0.010 0.000 0.310 414 I C -0.324 175.803 176.117 0.017 0.000 1.087 414 I CA -1.601 59.707 61.300 0.013 0.000 1.017 414 I CB 1.746 39.756 38.000 0.016 0.000 1.226 414 I HN -0.087 nan 8.210 nan 0.000 0.443 415 K N 1.964 122.368 120.400 0.007 0.000 2.205 415 K HA 0.551 4.877 4.320 0.010 0.000 0.279 415 K C -0.279 176.330 176.600 0.016 0.000 1.027 415 K CA -0.432 55.855 56.287 0.001 0.000 0.932 415 K CB 1.590 34.077 32.500 -0.022 0.000 1.032 415 K HN 0.869 nan 8.250 nan 0.000 0.466 416 T N -1.757 112.809 114.554 0.021 0.000 2.887 416 T HA 0.208 4.564 4.350 0.010 0.000 0.292 416 T C 0.296 175.015 174.700 0.031 0.000 1.087 416 T CA -1.038 61.088 62.100 0.043 0.000 1.009 416 T CB 1.009 69.922 68.868 0.076 0.000 1.203 416 T HN 0.593 nan 8.240 nan 0.000 0.518 417 N N 0.602 119.335 118.700 0.055 0.000 2.313 417 N HA 0.053 4.799 4.740 0.010 0.000 0.207 417 N C 1.279 176.824 175.510 0.059 0.000 1.141 417 N CA -0.212 52.872 53.050 0.057 0.000 0.830 417 N CB -0.531 38.012 38.487 0.093 0.000 1.008 417 N HN 0.381 nan 8.380 nan 0.000 0.481 418 V N 0.892 120.840 119.914 0.057 0.000 2.287 418 V HA -0.249 3.878 4.120 0.010 0.000 0.248 418 V C 1.699 177.815 176.094 0.036 0.000 1.053 418 V CA 2.065 64.398 62.300 0.055 0.000 1.027 418 V CB -0.414 31.441 31.823 0.054 0.000 0.646 418 V HN 0.272 nan 8.190 nan 0.000 0.447 419 D N -0.244 120.170 120.400 0.025 0.000 2.144 419 D HA -0.151 4.496 4.640 0.010 0.000 0.199 419 D C 1.952 178.265 176.300 0.022 0.000 0.984 419 D CA 1.175 55.185 54.000 0.017 0.000 0.834 419 D CB -0.284 40.519 40.800 0.006 0.000 0.955 419 D HN 0.385 nan 8.370 nan 0.000 0.465 420 L N 0.944 122.186 121.223 0.031 0.000 2.046 420 L HA -0.162 4.185 4.340 0.010 0.000 0.208 420 L C 2.012 178.897 176.870 0.025 0.000 1.077 420 L CA 1.642 56.509 54.840 0.045 0.000 0.747 420 L CB -0.492 41.620 42.059 0.088 0.000 0.896 420 L HN -0.118 nan 8.230 nan 0.000 0.432 421 Q N -0.068 119.746 119.800 0.022 0.000 2.084 421 Q HA -0.177 4.170 4.340 0.010 0.000 0.202 421 Q C 2.389 178.378 176.000 -0.018 0.000 0.978 421 Q CA 2.248 58.048 55.803 -0.005 0.000 0.844 421 Q CB -0.398 28.353 28.738 0.021 0.000 0.898 421 Q HN 0.632 nan 8.270 nan 0.000 0.426 422 I N 0.330 120.904 120.570 0.007 0.000 2.163 422 I HA -0.310 3.866 4.170 0.010 0.000 0.243 422 I C 2.624 178.749 176.117 0.013 0.000 1.085 422 I CA 1.174 62.482 61.300 0.012 0.000 1.347 422 I CB -0.291 37.720 38.000 0.018 0.000 1.044 422 I HN 0.165 nan 8.210 nan 0.000 0.408 423 R N 0.664 121.173 120.500 0.015 0.000 2.083 423 R HA -0.176 4.170 4.340 0.010 0.000 0.237 423 R C 2.334 178.647 176.300 0.022 0.000 1.137 423 R CA 1.680 57.796 56.100 0.026 0.000 0.951 423 R CB -0.381 29.937 30.300 0.031 0.000 0.851 423 R HN 0.361 nan 8.270 nan 0.000 0.434 424 I N 0.237 120.791 120.570 -0.027 0.000 2.252 424 I HA -0.285 3.892 4.170 0.010 0.000 0.245 424 I C 2.233 178.254 176.117 -0.161 0.000 1.102 424 I CA 0.944 62.180 61.300 -0.106 0.000 1.385 424 I CB -0.170 37.697 38.000 -0.221 0.000 1.064 424 I HN 0.162 nan 8.210 nan 0.000 0.414 425 M N 0.096 119.626 119.600 -0.116 0.000 2.213 425 M HA -0.145 4.341 4.480 0.010 0.000 0.263 425 M C 1.572 177.972 176.300 0.166 0.000 1.062 425 M CA 1.505 56.830 55.300 0.042 0.000 1.105 425 M CB -1.279 31.352 32.600 0.053 0.000 1.385 425 M HN 0.270 nan 8.290 nan 0.000 0.417 426 N N 0.534 119.296 118.700 0.103 0.000 2.398 426 N HA -0.036 4.710 4.740 0.010 0.000 0.188 426 N C 0.163 175.749 175.510 0.127 0.000 1.122 426 N CA 0.168 53.281 53.050 0.105 0.000 0.866 426 N CB 0.109 38.637 38.487 0.068 0.000 0.970 426 N HN 0.385 nan 8.380 nan 0.000 0.462 427 D N 1.752 122.253 120.400 0.168 0.000 2.371 427 D HA -0.045 4.602 4.640 0.010 0.000 0.256 427 D C 1.105 177.524 176.300 0.199 0.000 1.193 427 D CA 0.021 54.139 54.000 0.198 0.000 0.881 427 D CB 1.254 42.208 40.800 0.256 0.000 1.143 427 D HN 0.345 nan 8.370 nan 0.000 0.473 428 E N 3.458 123.742 120.200 0.140 0.000 2.153 428 E HA -0.224 4.132 4.350 0.010 0.000 0.194 428 E C 0.881 177.524 176.600 0.072 0.000 0.988 428 E CA 0.783 57.240 56.400 0.094 0.000 0.811 428 E CB -0.035 29.705 29.700 0.067 0.000 0.746 428 E HN 0.400 nan 8.360 nan 0.000 0.466 429 N N 0.391 119.123 118.700 0.054 0.000 2.216 429 N HA -0.099 4.647 4.740 0.010 0.000 0.183 429 N C 1.636 177.109 175.510 -0.062 0.000 1.017 429 N CA 0.988 53.992 53.050 -0.076 0.000 0.861 429 N CB -0.341 37.973 38.487 -0.288 0.000 0.986 429 N HN 0.234 nan 8.380 nan 0.000 0.428 430 F N 2.371 122.255 119.950 -0.110 0.000 2.171 430 F HA -0.142 4.391 4.527 0.011 0.000 0.300 430 F C 2.392 178.180 175.800 -0.019 0.000 1.090 430 F CA 1.300 59.267 58.000 -0.054 0.000 1.293 430 F CB 0.004 39.012 39.000 0.014 0.000 1.013 430 F HN -0.015 nan 8.300 nan 0.000 0.486 431 Q N -0.852 118.913 119.800 -0.059 0.000 2.124 431 Q HA -0.259 4.087 4.340 0.010 0.000 0.202 431 Q C 2.275 178.167 176.000 -0.180 0.000 0.977 431 Q CA 1.614 57.330 55.803 -0.146 0.000 0.850 431 Q CB -0.567 28.176 28.738 0.007 0.000 0.901 431 Q HN 0.574 nan 8.270 nan 0.000 0.429 432 H N -0.134 118.829 119.070 -0.178 0.000 2.353 432 H HA -0.020 4.542 4.556 0.010 0.000 0.300 432 H C 0.647 175.850 175.328 -0.208 0.000 1.090 432 H CA 1.652 57.604 56.048 -0.160 0.000 1.327 432 H CB 0.114 29.808 29.762 -0.113 0.000 1.383 432 H HN 0.273 nan 8.280 nan 0.000 0.508 433 G N -2.059 106.634 108.800 -0.178 0.000 2.662 433 G HA2 0.115 4.082 3.960 0.010 0.000 0.686 433 G HA3 0.115 4.082 3.960 0.010 0.000 0.686 433 G C 0.643 175.521 174.900 -0.036 0.000 1.271 433 G CA 0.264 45.224 45.100 -0.234 0.000 0.816 433 G HN 1.073 nan 8.290 nan 0.000 0.608 434 G N -1.413 107.367 108.800 -0.034 0.000 2.143 434 G HA2 0.159 4.125 3.960 0.010 0.000 0.249 434 G HA3 0.159 4.125 3.960 0.010 0.000 0.249 434 G C 1.036 175.959 174.900 0.040 0.000 0.981 434 G CA 1.439 46.561 45.100 0.036 0.000 0.665 434 G HN 2.831 nan 8.290 nan 0.000 0.528 435 T N -0.260 114.290 114.554 -0.007 0.000 2.932 435 T HA 0.443 4.799 4.350 0.010 0.000 0.312 435 T C 0.814 175.550 174.700 0.060 0.000 1.071 435 T CA 0.303 62.370 62.100 -0.054 0.000 1.128 435 T CB 1.240 69.947 68.868 -0.269 0.000 0.984 435 T HN 0.984 nan 8.240 nan 0.000 0.549 436 N N 1.966 120.721 118.700 0.092 0.000 2.405 436 N HA 0.208 4.954 4.740 0.010 0.000 0.269 436 N C 1.359 176.908 175.510 0.066 0.000 1.249 436 N CA -0.739 52.362 53.050 0.086 0.000 0.974 436 N CB 0.048 38.584 38.487 0.083 0.000 1.204 436 N HN 0.810 nan 8.380 nan 0.000 0.565 437 I N -4.009 116.511 120.570 -0.083 0.000 2.756 437 I HA -0.099 4.078 4.170 0.010 0.000 0.262 437 I C 0.673 176.666 176.117 -0.207 0.000 1.225 437 I CA 1.154 62.350 61.300 -0.173 0.000 1.472 437 I CB -0.460 37.364 38.000 -0.294 0.000 1.094 437 I HN 0.412 nan 8.210 nan 0.000 0.454 438 H N -0.772 118.347 119.070 0.082 0.000 2.539 438 H HA 0.038 4.600 4.556 0.010 0.000 0.269 438 H C 1.547 176.911 175.328 0.060 0.000 0.980 438 H CA 0.509 56.587 56.048 0.049 0.000 1.152 438 H CB -0.206 29.581 29.762 0.042 0.000 1.407 438 H HN 0.458 nan 8.280 nan 0.000 0.564 439 Y N 1.656 122.009 120.300 0.089 0.000 2.114 439 Y HA -0.223 4.333 4.550 0.010 0.000 0.284 439 Y C 2.388 178.318 175.900 0.050 0.000 1.143 439 Y CA 1.092 59.237 58.100 0.075 0.000 1.135 439 Y CB -0.385 38.123 38.460 0.080 0.000 0.980 439 Y HN 0.099 nan 8.280 nan 0.000 0.499 440 L N 0.810 122.011 121.223 -0.036 0.000 2.017 440 L HA -0.193 4.153 4.340 0.010 0.000 0.208 440 L C 2.123 178.883 176.870 -0.183 0.000 1.073 440 L CA 2.087 56.850 54.840 -0.128 0.000 0.745 440 L CB -0.907 41.145 42.059 -0.013 0.000 0.894 440 L HN 0.324 nan 8.230 nan 0.000 0.432 441 E N -0.701 119.422 120.200 -0.129 0.000 2.110 441 E HA -0.247 4.109 4.350 0.010 0.000 0.193 441 E C 2.151 178.673 176.600 -0.130 0.000 0.988 441 E CA 1.323 57.647 56.400 -0.127 0.000 0.804 441 E CB -0.051 29.593 29.700 -0.092 0.000 0.745 441 E HN 0.501 nan 8.360 nan 0.000 0.458 442 K N 0.878 121.190 120.400 -0.146 0.000 2.026 442 K HA -0.161 4.165 4.320 0.010 0.000 0.208 442 K C 2.209 178.681 176.600 -0.214 0.000 1.048 442 K CA 1.061 57.257 56.287 -0.152 0.000 0.929 442 K CB -0.071 32.357 32.500 -0.120 0.000 0.713 442 K HN -0.055 nan 8.250 nan 0.000 0.439 443 K N 1.336 121.503 120.400 -0.388 0.000 2.032 443 K HA -0.140 4.187 4.320 0.010 0.000 0.209 443 K C 1.952 178.458 176.600 -0.158 0.000 1.048 443 K CA 1.247 57.325 56.287 -0.347 0.000 0.927 443 K CB -0.049 32.127 32.500 -0.540 0.000 0.712 443 K HN 0.091 nan 8.250 nan 0.000 0.441 444 L N -0.035 121.109 121.223 -0.132 0.000 2.291 444 L HA -0.021 4.325 4.340 0.010 0.000 0.214 444 L C 2.416 179.267 176.870 -0.033 0.000 1.120 444 L CA 0.869 55.679 54.840 -0.051 0.000 0.799 444 L CB -0.363 41.669 42.059 -0.045 0.000 0.925 444 L HN 0.398 nan 8.230 nan 0.000 0.446 445 G N 0.034 108.798 108.800 -0.060 0.000 2.484 445 G HA2 0.003 3.969 3.960 0.010 0.000 0.218 445 G HA3 0.003 3.969 3.960 0.010 0.000 0.218 445 G C 0.821 175.704 174.900 -0.029 0.000 1.130 445 G CA -0.112 44.964 45.100 -0.040 0.000 0.784 445 G HN 0.116 nan 8.290 nan 0.000 0.543 446 L N 0.742 121.942 121.223 -0.038 0.000 2.331 446 L HA 0.641 4.987 4.340 0.010 0.000 0.278 446 L C 0.499 177.364 176.870 -0.009 0.000 1.106 446 L CA -0.175 54.651 54.840 -0.023 0.000 0.824 446 L CB 1.117 43.159 42.059 -0.028 0.000 1.142 446 L HN 0.403 nan 8.230 nan 0.000 0.443 447 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 447 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 447 Q CA 0.000 nan 55.803 nan 0.000 1.022 447 Q CB 0.000 nan 28.738 nan 0.000 1.108 447 Q HN 0.000 nan 8.270 nan 0.000 0.481