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 1vgm_1_B DATA FIRST_RESID 3 DATA SEQUENCE VEVSRGLENV IIKTTGLTYI DGINGILRYR GYDINDLVNY ASYEELIHLM DATA SEQUENCE LYGELPNRQQ LNQIKGIINE SFEVPEQVIS TIFSMPRNCD AIGMMETAFG DATA SEQUENCE ILASIYDPKW NRATNKELAV QIIAKTATIT ANIYRAKEGL KPKIPEPSES DATA SEQUENCE YAESFLAATF GKKPTQEEIK AMDASLILYT DHEVPASTTA ALVASSTLSD DATA SEQUENCE MYSCIVAALA ALKGPLHGGA AEEAFKQFVE IGSVENADKW FEEKIIKGKS DATA SEQUENCE RLMGFGHRVY KTYDPRAKIF KTLAKSFAEK NENVKKYYEI AERIEKLGVD DATA SEQUENCE TFGSKHIYPN TDFYSGIVFY ALGFPIYMFT SLFALSRVLG WLAHIIEYVE DATA SEQUENCE EQHRLIRPRA LYIGPEKREF KPIELR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.091 176.094 -0.005 0.000 1.182 3 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 3 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 4 E N 1.216 121.415 120.200 -0.003 0.000 2.321 4 E HA 0.340 4.693 4.350 0.004 0.000 0.189 4 E C 0.081 176.680 176.600 -0.001 0.000 1.125 4 E CA 0.177 56.577 56.400 -0.001 0.000 1.005 4 E CB -0.145 29.556 29.700 0.001 0.000 1.140 4 E HN 0.673 nan 8.360 nan 0.000 0.457 5 V N 1.016 120.929 119.914 -0.003 0.000 2.637 5 V HA 0.002 4.125 4.120 0.004 0.000 0.296 5 V C 0.605 176.696 176.094 -0.005 0.000 1.046 5 V CA -0.089 62.208 62.300 -0.004 0.000 1.066 5 V CB 1.548 33.367 31.823 -0.006 0.000 0.968 5 V HN 0.156 nan 8.190 nan 0.000 0.483 6 S N 5.334 121.031 115.700 -0.005 0.000 3.065 6 S HA 0.223 4.696 4.470 0.004 0.000 0.311 6 S C 0.383 174.978 174.600 -0.009 0.000 1.204 6 S CA -0.459 57.737 58.200 -0.007 0.000 1.040 6 S CB -0.589 62.606 63.200 -0.008 0.000 1.436 6 S HN 0.591 nan 8.310 nan 0.000 0.532 7 R N 1.528 122.023 120.500 -0.008 0.000 2.458 7 R HA 0.304 4.647 4.340 0.004 0.000 0.303 7 R C 1.546 177.839 176.300 -0.012 0.000 1.013 7 R CA 0.854 56.948 56.100 -0.009 0.000 1.026 7 R CB -0.309 29.987 30.300 -0.007 0.000 0.948 7 R HN 0.754 nan 8.270 nan 0.000 0.417 8 G N 2.850 111.640 108.800 -0.016 0.000 2.166 8 G HA2 -0.337 3.626 3.960 0.004 0.000 0.260 8 G HA3 -0.337 3.626 3.960 0.004 0.000 0.260 8 G C 0.444 175.329 174.900 -0.025 0.000 0.986 8 G CA 0.178 45.265 45.100 -0.022 0.000 0.683 8 G HN 0.718 nan 8.290 nan 0.000 0.527 9 L N -1.817 119.393 121.223 -0.022 0.000 3.858 9 L HA -0.300 4.042 4.340 0.004 0.000 0.425 9 L C 1.867 178.725 176.870 -0.020 0.000 1.177 9 L CA 1.341 56.167 54.840 -0.022 0.000 0.943 9 L CB -1.695 40.346 42.059 -0.030 0.000 1.861 9 L HN 0.586 nan 8.230 nan 0.000 0.985 10 E N 0.348 120.538 120.200 -0.016 0.000 2.077 10 E HA -0.174 4.178 4.350 0.004 0.000 0.193 10 E C 1.522 178.116 176.600 -0.010 0.000 0.989 10 E CA 1.634 58.025 56.400 -0.014 0.000 0.800 10 E CB 0.004 29.699 29.700 -0.009 0.000 0.746 10 E HN 0.634 nan 8.360 nan 0.000 0.452 11 N N -0.005 118.691 118.700 -0.007 0.000 2.336 11 N HA 0.015 4.758 4.740 0.004 0.000 0.189 11 N C -0.470 175.038 175.510 -0.002 0.000 1.113 11 N CA 0.164 53.213 53.050 -0.003 0.000 0.858 11 N CB 0.800 39.286 38.487 -0.001 0.000 0.970 11 N HN -0.076 nan 8.380 nan 0.000 0.471 12 V N 2.509 122.419 119.914 -0.006 0.000 2.455 12 V HA 0.173 4.295 4.120 0.004 0.000 0.273 12 V C 0.663 176.755 176.094 -0.003 0.000 1.045 12 V CA -0.371 61.926 62.300 -0.006 0.000 0.976 12 V CB 0.651 32.467 31.823 -0.012 0.000 0.993 12 V HN 0.053 nan 8.190 nan 0.000 0.475 13 I N 6.030 126.603 120.570 0.005 0.000 2.294 13 I HA 0.196 4.368 4.170 0.004 0.000 0.295 13 I C 1.189 177.318 176.117 0.019 0.000 1.098 13 I CA 0.245 61.553 61.300 0.014 0.000 1.277 13 I CB 0.767 38.779 38.000 0.021 0.000 1.434 13 I HN 0.649 nan 8.210 nan 0.000 0.498 14 I N 6.891 127.468 120.570 0.012 0.000 2.876 14 I HA -0.055 4.117 4.170 0.004 0.000 0.264 14 I C 0.887 177.050 176.117 0.076 0.000 1.204 14 I CA 0.781 62.087 61.300 0.010 0.000 1.485 14 I CB -0.065 37.904 38.000 -0.050 0.000 1.103 14 I HN 0.645 nan 8.210 nan 0.000 0.446 15 K N -0.697 119.757 120.400 0.090 0.000 2.672 15 K HA 0.267 4.589 4.320 0.004 0.000 0.295 15 K C -0.633 176.034 176.600 0.113 0.000 1.042 15 K CA -0.606 55.772 56.287 0.151 0.000 0.869 15 K CB 0.777 33.441 32.500 0.273 0.000 1.541 15 K HN -0.079 nan 8.250 nan 0.000 0.396 16 T N -1.487 113.130 114.554 0.105 0.000 2.847 16 T HA 0.494 4.847 4.350 0.004 0.000 0.279 16 T C -0.241 174.529 174.700 0.118 0.000 0.984 16 T CA -0.373 61.779 62.100 0.085 0.000 0.988 16 T CB 1.564 70.460 68.868 0.046 0.000 1.040 16 T HN 0.616 nan 8.240 nan 0.000 0.528 17 T N -0.915 113.699 114.554 0.101 0.000 2.923 17 T HA 0.601 4.953 4.350 0.004 0.000 0.311 17 T C 0.738 175.465 174.700 0.045 0.000 1.183 17 T CA -0.163 61.992 62.100 0.092 0.000 1.020 17 T CB 1.248 70.214 68.868 0.163 0.000 1.165 17 T HN 0.949 nan 8.240 nan 0.000 0.482 18 G N 2.284 111.091 108.800 0.013 0.000 3.337 18 G HA2 0.279 4.242 3.960 0.004 0.000 0.246 18 G HA3 0.279 4.242 3.960 0.004 0.000 0.246 18 G C 1.014 175.924 174.900 0.017 0.000 1.131 18 G CA -0.099 45.004 45.100 0.005 0.000 0.773 18 G HN 0.621 nan 8.290 nan 0.000 0.544 19 L N -0.307 120.924 121.223 0.013 0.000 2.185 19 L HA 0.263 4.606 4.340 0.004 0.000 0.198 19 L C 0.752 177.702 176.870 0.134 0.000 1.079 19 L CA 0.955 55.796 54.840 0.002 0.000 0.780 19 L CB 0.296 42.255 42.059 -0.167 0.000 0.955 19 L HN -0.011 nan 8.230 nan 0.000 0.462 20 T N -1.238 113.429 114.554 0.188 0.000 2.916 20 T HA 0.372 4.725 4.350 0.004 0.000 0.298 20 T C -1.794 173.087 174.700 0.302 0.000 1.031 20 T CA -0.322 61.963 62.100 0.308 0.000 0.993 20 T CB 2.018 71.106 68.868 0.366 0.000 1.045 20 T HN -0.013 nan 8.240 nan 0.000 0.454 21 Y N 2.974 123.342 120.300 0.114 0.000 2.346 21 Y HA 0.654 5.206 4.550 0.003 0.000 0.332 21 Y C -1.272 174.658 175.900 0.049 0.000 0.985 21 Y CA -1.166 56.970 58.100 0.059 0.000 1.112 21 Y CB 0.797 39.283 38.460 0.043 0.000 1.170 21 Y HN 0.580 nan 8.280 nan 0.000 0.447 22 I N 5.875 126.160 120.570 -0.475 0.000 2.321 22 I HA 0.171 4.344 4.170 0.004 0.000 0.291 22 I C -0.720 174.916 176.117 -0.803 0.000 0.998 22 I CA -0.366 60.645 61.300 -0.481 0.000 1.227 22 I CB 1.008 38.778 38.000 -0.384 0.000 1.368 22 I HN 0.577 nan 8.210 nan 0.000 0.466 23 D N 5.590 125.650 120.400 -0.567 0.000 2.467 23 D HA 0.209 4.852 4.640 0.004 0.000 0.220 23 D C 1.104 177.357 176.300 -0.079 0.000 1.103 23 D CA -0.384 53.412 54.000 -0.339 0.000 0.886 23 D CB 1.521 42.211 40.800 -0.184 0.000 1.025 23 D HN 0.683 nan 8.370 nan 0.000 0.514 24 G N 3.140 111.861 108.800 -0.131 0.000 2.443 24 G HA2 -0.162 3.801 3.960 0.004 0.000 0.219 24 G HA3 -0.162 3.801 3.960 0.004 0.000 0.219 24 G C 1.578 176.529 174.900 0.085 0.000 1.131 24 G CA 0.267 45.321 45.100 -0.076 0.000 0.775 24 G HN 0.570 nan 8.290 nan 0.000 0.547 25 I N 0.811 121.411 120.570 0.050 0.000 2.193 25 I HA -0.099 4.073 4.170 0.004 0.000 0.240 25 I C 1.980 178.146 176.117 0.080 0.000 1.084 25 I CA 0.814 62.155 61.300 0.068 0.000 1.365 25 I CB -0.030 38.002 38.000 0.053 0.000 1.064 25 I HN 0.055 nan 8.210 nan 0.000 0.410 26 N N 0.737 119.479 118.700 0.070 0.000 2.398 26 N HA 0.045 4.787 4.740 0.004 0.000 0.188 26 N C 1.012 176.557 175.510 0.057 0.000 1.122 26 N CA 0.921 54.005 53.050 0.057 0.000 0.866 26 N CB 0.522 39.036 38.487 0.045 0.000 0.970 26 N HN 0.419 nan 8.380 nan 0.000 0.462 27 G N 1.506 110.375 108.800 0.115 0.000 2.314 27 G HA2 -0.265 3.697 3.960 0.004 0.000 0.292 27 G HA3 -0.265 3.697 3.960 0.004 0.000 0.292 27 G C -0.243 174.640 174.900 -0.028 0.000 1.059 27 G CA 0.038 45.175 45.100 0.062 0.000 0.982 27 G HN 0.316 nan 8.290 nan 0.000 0.505 28 I N -0.507 120.092 120.570 0.049 0.000 2.465 28 I HA 0.587 4.760 4.170 0.004 0.000 0.291 28 I C -0.215 175.915 176.117 0.022 0.000 1.014 28 I CA -1.237 60.065 61.300 0.003 0.000 1.093 28 I CB 1.921 39.925 38.000 0.008 0.000 1.267 28 I HN 0.108 nan 8.210 nan 0.000 0.431 29 L N 7.216 128.432 121.223 -0.012 0.000 2.333 29 L HA 0.604 4.946 4.340 0.004 0.000 0.280 29 L C -0.857 175.955 176.870 -0.097 0.000 1.004 29 L CA -0.087 54.742 54.840 -0.019 0.000 0.820 29 L CB 1.030 43.096 42.059 0.011 0.000 1.247 29 L HN 0.507 nan 8.230 nan 0.000 0.416 30 R N 4.797 125.270 120.500 -0.045 0.000 2.534 30 R HA 0.405 4.747 4.340 0.004 0.000 0.301 30 R C -1.541 174.798 176.300 0.065 0.000 0.961 30 R CA -0.613 55.485 56.100 -0.004 0.000 0.871 30 R CB 1.645 32.009 30.300 0.107 0.000 1.170 30 R HN 0.579 nan 8.270 nan 0.000 0.446 31 Y N 2.329 122.726 120.300 0.161 0.000 2.367 31 Y HA 0.201 4.753 4.550 0.005 0.000 0.342 31 Y C 0.621 176.614 175.900 0.155 0.000 0.979 31 Y CA -1.005 57.185 58.100 0.151 0.000 1.161 31 Y CB 1.023 39.570 38.460 0.145 0.000 1.155 31 Y HN 0.411 nan 8.280 nan 0.000 0.503 32 R N 2.524 123.175 120.500 0.252 0.000 3.516 32 R HA -0.240 4.102 4.340 0.004 0.000 0.271 32 R C 0.995 177.271 176.300 -0.039 0.000 1.098 32 R CA 0.883 57.055 56.100 0.121 0.000 0.732 32 R CB -2.143 28.258 30.300 0.168 0.000 1.152 32 R HN 1.266 nan 8.270 nan 0.000 0.455 33 G N -1.865 106.920 108.800 -0.025 0.000 2.217 33 G HA2 -0.370 3.592 3.960 0.004 0.000 0.246 33 G HA3 -0.370 3.592 3.960 0.004 0.000 0.246 33 G C -0.184 174.594 174.900 -0.204 0.000 0.990 33 G CA 0.368 45.373 45.100 -0.160 0.000 0.627 33 G HN 0.332 nan 8.290 nan 0.000 0.522 34 Y N 1.858 122.217 120.300 0.098 0.000 2.327 34 Y HA 0.515 5.068 4.550 0.004 0.000 0.336 34 Y C 0.612 176.534 175.900 0.038 0.000 1.035 34 Y CA -1.430 56.717 58.100 0.078 0.000 1.165 34 Y CB 0.984 39.503 38.460 0.098 0.000 1.181 34 Y HN 0.113 nan 8.280 nan 0.000 0.494 35 D N 3.271 123.781 120.400 0.183 0.000 2.493 35 D HA -0.108 4.534 4.640 0.004 0.000 0.240 35 D C 1.109 177.422 176.300 0.020 0.000 1.142 35 D CA 0.548 54.589 54.000 0.068 0.000 0.872 35 D CB 0.801 41.640 40.800 0.066 0.000 1.173 35 D HN 0.789 nan 8.370 nan 0.000 0.467 36 I N 4.277 124.788 120.570 -0.098 0.000 2.454 36 I HA -0.264 3.908 4.170 0.004 0.000 0.254 36 I C 1.795 177.847 176.117 -0.108 0.000 1.156 36 I CA 0.640 61.844 61.300 -0.160 0.000 1.433 36 I CB 0.042 37.858 38.000 -0.305 0.000 1.082 36 I HN 0.394 nan 8.210 nan 0.000 0.432 37 N N 0.993 119.635 118.700 -0.096 0.000 2.120 37 N HA -0.194 4.548 4.740 0.004 0.000 0.188 37 N C 1.275 176.701 175.510 -0.140 0.000 1.024 37 N CA 1.666 54.646 53.050 -0.117 0.000 0.852 37 N CB -0.262 38.172 38.487 -0.088 0.000 1.003 37 N HN 0.430 nan 8.380 nan 0.000 0.424 38 D N 1.192 121.569 120.400 -0.038 0.000 2.117 38 D HA -0.049 4.594 4.640 0.004 0.000 0.198 38 D C 2.251 178.534 176.300 -0.028 0.000 0.982 38 D CA 0.408 54.427 54.000 0.031 0.000 0.828 38 D CB -0.302 40.615 40.800 0.196 0.000 0.967 38 D HN 0.230 nan 8.370 nan 0.000 0.464 39 L N 0.395 121.615 121.223 -0.005 0.000 2.046 39 L HA -0.143 4.200 4.340 0.004 0.000 0.208 39 L C 2.557 179.404 176.870 -0.038 0.000 1.077 39 L CA 0.692 55.538 54.840 0.009 0.000 0.747 39 L CB -0.405 41.708 42.059 0.091 0.000 0.896 39 L HN -0.052 nan 8.230 nan 0.000 0.432 40 V N 0.171 120.031 119.914 -0.091 0.000 2.307 40 V HA -0.282 3.840 4.120 0.004 0.000 0.245 40 V C 1.993 177.961 176.094 -0.210 0.000 1.045 40 V CA 2.196 64.421 62.300 -0.126 0.000 1.024 40 V CB -0.723 31.003 31.823 -0.162 0.000 0.651 40 V HN 0.506 nan 8.190 nan 0.000 0.449 41 N N -1.445 117.018 118.700 -0.394 0.000 2.188 41 N HA -0.112 4.630 4.740 0.004 0.000 0.184 41 N C 1.420 176.564 175.510 -0.611 0.000 1.018 41 N CA 1.534 54.166 53.050 -0.696 0.000 0.858 41 N CB -0.057 37.651 38.487 -1.299 0.000 0.989 41 N HN 0.603 nan 8.380 nan 0.000 0.426 42 Y N -1.118 119.165 120.300 -0.029 0.000 2.499 42 Y HA 0.500 5.052 4.550 0.004 0.000 0.253 42 Y C 0.746 176.623 175.900 -0.038 0.000 1.105 42 Y CA -0.772 57.308 58.100 -0.034 0.000 1.240 42 Y CB 0.711 39.146 38.460 -0.041 0.000 1.289 42 Y HN 0.014 nan 8.280 nan 0.000 0.534 43 A N 0.621 123.476 122.820 0.059 0.000 3.981 43 A HA 0.870 5.193 4.320 0.004 0.000 0.153 43 A C -0.135 177.469 177.584 0.034 0.000 1.090 43 A CA 0.218 52.274 52.037 0.031 0.000 0.990 43 A CB 0.714 19.715 19.000 0.002 0.000 1.553 43 A HN 0.133 nan 8.150 nan 0.000 0.696 44 S N -3.821 111.906 115.700 0.046 0.000 2.611 44 S HA 0.342 4.814 4.470 0.004 0.000 0.270 44 S C 0.039 174.709 174.600 0.116 0.000 1.131 44 S CA 0.091 58.342 58.200 0.085 0.000 0.826 44 S CB 0.024 63.272 63.200 0.079 0.000 1.095 44 S HN 1.239 nan 8.310 nan 0.000 0.461 45 Y N 1.582 121.892 120.300 0.017 0.000 2.207 45 Y HA -0.080 4.472 4.550 0.004 0.000 0.287 45 Y C 1.995 177.859 175.900 -0.059 0.000 1.156 45 Y CA 2.548 60.632 58.100 -0.026 0.000 1.182 45 Y CB -0.535 37.905 38.460 -0.032 0.000 0.979 45 Y HN 0.894 nan 8.280 nan 0.000 0.521 46 E N 0.023 120.182 120.200 -0.068 0.000 2.077 46 E HA -0.186 4.166 4.350 0.004 0.000 0.193 46 E C 2.093 178.617 176.600 -0.127 0.000 0.989 46 E CA 1.734 58.042 56.400 -0.153 0.000 0.800 46 E CB -0.174 29.511 29.700 -0.026 0.000 0.746 46 E HN 0.600 nan 8.360 nan 0.000 0.452 47 E N 0.028 120.189 120.200 -0.066 0.000 2.106 47 E HA -0.158 4.195 4.350 0.004 0.000 0.192 47 E C 1.943 178.528 176.600 -0.025 0.000 0.984 47 E CA 0.545 56.918 56.400 -0.045 0.000 0.806 47 E CB -0.042 29.632 29.700 -0.043 0.000 0.750 47 E HN 0.108 nan 8.360 nan 0.000 0.458 48 L N 1.178 122.364 121.223 -0.061 0.000 2.056 48 L HA -0.128 4.214 4.340 0.004 0.000 0.207 48 L C 1.967 178.743 176.870 -0.157 0.000 1.078 48 L CA 1.405 56.206 54.840 -0.065 0.000 0.749 48 L CB -0.267 41.773 42.059 -0.031 0.000 0.901 48 L HN 0.108 nan 8.230 nan 0.000 0.433 49 I N -0.737 119.641 120.570 -0.321 0.000 2.113 49 I HA -0.405 3.768 4.170 0.004 0.000 0.242 49 I C 2.638 178.719 176.117 -0.059 0.000 1.064 49 I CA 1.906 63.021 61.300 -0.309 0.000 1.320 49 I CB -0.680 37.068 38.000 -0.421 0.000 1.028 49 I HN 0.477 nan 8.210 nan 0.000 0.406 50 H N 0.808 119.844 119.070 -0.057 0.000 2.357 50 H HA -0.177 4.382 4.556 0.004 0.000 0.301 50 H C 2.179 177.581 175.328 0.124 0.000 1.082 50 H CA 1.766 57.867 56.048 0.087 0.000 1.342 50 H CB -0.046 29.671 29.762 -0.075 0.000 1.389 50 H HN 0.223 nan 8.280 nan 0.000 0.511 51 L N 0.647 121.972 121.223 0.170 0.000 2.012 51 L HA -0.205 4.137 4.340 0.004 0.000 0.210 51 L C 2.322 179.228 176.870 0.060 0.000 1.073 51 L CA 1.691 56.620 54.840 0.148 0.000 0.748 51 L CB -0.633 41.514 42.059 0.148 0.000 0.891 51 L HN 0.196 nan 8.230 nan 0.000 0.431 52 M N -1.360 118.228 119.600 -0.021 0.000 2.200 52 M HA -0.095 4.388 4.480 0.004 0.000 0.265 52 M C 2.328 178.562 176.300 -0.110 0.000 1.066 52 M CA 1.531 56.781 55.300 -0.083 0.000 1.127 52 M CB -1.007 31.495 32.600 -0.164 0.000 1.379 52 M HN 0.305 nan 8.290 nan 0.000 0.420 53 L N -2.160 118.982 121.223 -0.135 0.000 2.162 53 L HA -0.131 4.212 4.340 0.004 0.000 0.205 53 L C 2.018 178.645 176.870 -0.404 0.000 1.086 53 L CA 0.981 55.655 54.840 -0.276 0.000 0.778 53 L CB -0.440 41.406 42.059 -0.355 0.000 0.928 53 L HN 0.180 nan 8.230 nan 0.000 0.446 54 Y N -0.946 119.183 120.300 -0.285 0.000 2.524 54 Y HA 0.258 4.810 4.550 0.004 0.000 0.270 54 Y C 1.876 177.678 175.900 -0.162 0.000 1.094 54 Y CA 0.565 58.479 58.100 -0.309 0.000 1.276 54 Y CB 0.564 38.604 38.460 -0.701 0.000 1.130 54 Y HN 0.194 nan 8.280 nan 0.000 0.536 55 G N -0.828 107.993 108.800 0.036 0.000 2.253 55 G HA2 -0.166 3.797 3.960 0.004 0.000 0.209 55 G HA3 -0.166 3.797 3.960 0.004 0.000 0.209 55 G C 0.002 174.982 174.900 0.133 0.000 0.997 55 G CA -0.166 44.972 45.100 0.064 0.000 0.640 55 G HN 0.157 nan 8.290 nan 0.000 0.496 56 E N -0.261 120.053 120.200 0.190 0.000 2.359 56 E HA 0.633 4.986 4.350 0.004 0.000 0.266 56 E C 0.172 176.949 176.600 0.295 0.000 0.920 56 E CA -0.917 55.630 56.400 0.245 0.000 0.788 56 E CB 1.464 31.285 29.700 0.201 0.000 1.279 56 E HN 0.250 nan 8.360 nan 0.000 0.438 57 L N 3.061 124.408 121.223 0.206 0.000 2.485 57 L HA 0.142 4.484 4.340 0.004 0.000 0.275 57 L C -1.810 175.048 176.870 -0.020 0.000 1.207 57 L CA -1.212 53.666 54.840 0.062 0.000 0.855 57 L CB -0.019 41.981 42.059 -0.098 0.000 1.114 57 L HN 0.135 nan 8.230 nan 0.000 0.485 58 P HA 0.143 nan 4.420 nan 0.000 0.284 58 P C -1.206 175.924 177.300 -0.284 0.000 1.253 58 P CA -0.708 62.060 63.100 -0.553 0.000 0.800 58 P CB 0.905 32.039 31.700 -0.943 0.000 0.961 59 N N 2.351 120.912 118.700 -0.231 0.000 2.294 59 N HA 0.017 4.759 4.740 0.004 0.000 0.248 59 N C 1.242 176.659 175.510 -0.155 0.000 1.300 59 N CA -0.327 52.636 53.050 -0.146 0.000 0.925 59 N CB 0.041 38.468 38.487 -0.100 0.000 1.188 59 N HN 0.163 nan 8.380 nan 0.000 0.512 60 R N -0.655 119.782 120.500 -0.104 0.000 2.096 60 R HA -0.218 4.124 4.340 0.004 0.000 0.240 60 R C 2.007 178.248 176.300 -0.098 0.000 1.139 60 R CA 2.038 58.085 56.100 -0.088 0.000 0.952 60 R CB -0.917 29.347 30.300 -0.059 0.000 0.854 60 R HN 0.856 nan 8.270 nan 0.000 0.436 61 Q N 0.040 119.784 119.800 -0.093 0.000 2.050 61 Q HA -0.230 4.112 4.340 0.004 0.000 0.202 61 Q C 1.969 177.898 176.000 -0.118 0.000 0.980 61 Q CA 1.955 57.707 55.803 -0.085 0.000 0.840 61 Q CB -0.089 28.609 28.738 -0.067 0.000 0.898 61 Q HN 0.609 nan 8.270 nan 0.000 0.424 62 Q N 0.242 119.936 119.800 -0.177 0.000 2.084 62 Q HA -0.165 4.178 4.340 0.004 0.000 0.202 62 Q C 2.223 178.054 176.000 -0.282 0.000 0.978 62 Q CA 1.357 57.001 55.803 -0.264 0.000 0.844 62 Q CB -0.180 28.292 28.738 -0.443 0.000 0.898 62 Q HN 0.315 nan 8.270 nan 0.000 0.426 63 L N 1.398 122.456 121.223 -0.274 0.000 2.042 63 L HA -0.184 4.159 4.340 0.004 0.000 0.210 63 L C 1.601 178.406 176.870 -0.108 0.000 1.076 63 L CA 1.766 56.490 54.840 -0.193 0.000 0.749 63 L CB -0.563 41.405 42.059 -0.152 0.000 0.893 63 L HN 0.158 nan 8.230 nan 0.000 0.432 64 N N -0.552 118.094 118.700 -0.090 0.000 2.309 64 N HA -0.164 4.579 4.740 0.004 0.000 0.182 64 N C 1.794 177.275 175.510 -0.048 0.000 1.018 64 N CA 1.152 54.171 53.050 -0.052 0.000 0.876 64 N CB -0.108 38.353 38.487 -0.042 0.000 0.972 64 N HN 0.596 nan 8.380 nan 0.000 0.434 65 Q N 0.161 119.920 119.800 -0.067 0.000 2.079 65 Q HA -0.022 4.321 4.340 0.004 0.000 0.200 65 Q C 1.875 177.849 176.000 -0.043 0.000 0.974 65 Q CA 0.705 56.475 55.803 -0.055 0.000 0.840 65 Q CB 0.079 28.775 28.738 -0.070 0.000 0.898 65 Q HN 0.279 nan 8.270 nan 0.000 0.430 66 I N 1.343 121.881 120.570 -0.053 0.000 2.163 66 I HA -0.296 3.876 4.170 0.004 0.000 0.243 66 I C 2.013 178.114 176.117 -0.027 0.000 1.085 66 I CA 1.720 63.002 61.300 -0.030 0.000 1.347 66 I CB -0.855 37.125 38.000 -0.033 0.000 1.044 66 I HN 0.215 nan 8.210 nan 0.000 0.408 67 K N 0.401 120.790 120.400 -0.018 0.000 2.097 67 K HA -0.102 4.221 4.320 0.004 0.000 0.206 67 K C 2.180 178.780 176.600 0.000 0.000 1.049 67 K CA 1.320 57.614 56.287 0.012 0.000 0.933 67 K CB -0.496 32.022 32.500 0.029 0.000 0.717 67 K HN 0.441 nan 8.250 nan 0.000 0.442 68 G N 1.441 110.234 108.800 -0.011 0.000 2.418 68 G HA2 -0.222 3.741 3.960 0.004 0.000 0.217 68 G HA3 -0.222 3.741 3.960 0.004 0.000 0.217 68 G C 1.498 176.376 174.900 -0.036 0.000 1.158 68 G CA 0.674 45.766 45.100 -0.015 0.000 0.771 68 G HN 0.129 nan 8.290 nan 0.000 0.545 69 I N 0.518 121.063 120.570 -0.043 0.000 2.179 69 I HA -0.145 4.028 4.170 0.004 0.000 0.242 69 I C 2.678 178.723 176.117 -0.120 0.000 1.088 69 I CA 0.805 62.069 61.300 -0.062 0.000 1.357 69 I CB -0.263 37.712 38.000 -0.042 0.000 1.051 69 I HN 0.134 nan 8.210 nan 0.000 0.409 70 I N 0.976 121.469 120.570 -0.129 0.000 2.118 70 I HA -0.349 3.823 4.170 0.004 0.000 0.241 70 I C 2.107 177.915 176.117 -0.515 0.000 1.070 70 I CA 1.560 62.709 61.300 -0.250 0.000 1.327 70 I CB -0.567 37.393 38.000 -0.067 0.000 1.034 70 I HN 0.325 nan 8.210 nan 0.000 0.405 71 N N 0.881 119.429 118.700 -0.253 0.000 2.453 71 N HA -0.159 4.583 4.740 0.004 0.000 0.183 71 N C 1.315 176.771 175.510 -0.090 0.000 1.041 71 N CA 1.010 53.977 53.050 -0.138 0.000 0.900 71 N CB -0.189 38.330 38.487 0.053 0.000 0.961 71 N HN 0.629 nan 8.380 nan 0.000 0.443 72 E N -1.097 119.035 120.200 -0.114 0.000 2.444 72 E HA 0.195 4.548 4.350 0.004 0.000 0.191 72 E C 0.153 176.709 176.600 -0.073 0.000 1.041 72 E CA 0.035 56.405 56.400 -0.050 0.000 0.883 72 E CB 0.259 29.943 29.700 -0.026 0.000 1.024 72 E HN -0.094 nan 8.360 nan 0.000 0.470 73 S N -0.302 115.281 115.700 -0.194 0.000 2.780 73 S HA 0.269 4.742 4.470 0.004 0.000 0.248 73 S C 0.602 175.159 174.600 -0.072 0.000 1.036 73 S CA -0.657 57.460 58.200 -0.139 0.000 1.061 73 S CB -0.116 62.988 63.200 -0.160 0.000 1.037 73 S HN 0.257 nan 8.310 nan 0.000 0.584 74 F N 2.196 122.195 119.950 0.082 0.000 2.259 74 F HA 0.070 4.599 4.527 0.004 0.000 0.298 74 F C 1.431 177.280 175.800 0.081 0.000 1.088 74 F CA 0.460 58.512 58.000 0.087 0.000 1.358 74 F CB 0.112 39.157 39.000 0.075 0.000 1.040 74 F HN 0.073 nan 8.300 nan 0.000 0.505 75 E N 1.346 121.696 120.200 0.251 0.000 2.392 75 E HA 0.130 4.483 4.350 0.004 0.000 0.264 75 E C -0.007 176.694 176.600 0.168 0.000 1.024 75 E CA 0.063 56.568 56.400 0.174 0.000 0.903 75 E CB 1.406 31.184 29.700 0.130 0.000 0.963 75 E HN 0.031 nan 8.360 nan 0.000 0.432 76 V N 0.126 120.121 119.914 0.135 0.000 3.103 76 V HA 0.613 4.736 4.120 0.004 0.000 0.318 76 V C -2.471 173.647 176.094 0.041 0.000 1.114 76 V CA -2.576 59.795 62.300 0.119 0.000 1.020 76 V CB 1.152 33.020 31.823 0.074 0.000 1.085 76 V HN 0.393 nan 8.190 nan 0.000 0.446 77 P HA 0.145 nan 4.420 nan 0.000 0.267 77 P C 0.439 177.701 177.300 -0.063 0.000 1.200 77 P CA 0.334 63.364 63.100 -0.117 0.000 0.772 77 P CB 0.508 32.051 31.700 -0.262 0.000 0.855 78 E N 1.915 122.084 120.200 -0.051 0.000 2.160 78 E HA -0.285 4.067 4.350 0.004 0.000 0.195 78 E C 1.266 177.850 176.600 -0.026 0.000 0.991 78 E CA 1.718 58.100 56.400 -0.030 0.000 0.810 78 E CB -0.747 28.934 29.700 -0.031 0.000 0.742 78 E HN 0.381 nan 8.360 nan 0.000 0.466 79 Q N 0.420 120.192 119.800 -0.047 0.000 2.226 79 Q HA -0.047 4.295 4.340 0.004 0.000 0.204 79 Q C 2.233 178.220 176.000 -0.021 0.000 0.975 79 Q CA 1.525 57.305 55.803 -0.038 0.000 0.866 79 Q CB -0.190 28.512 28.738 -0.061 0.000 0.915 79 Q HN 0.253 nan 8.270 nan 0.000 0.440 80 V N 0.364 120.258 119.914 -0.033 0.000 2.261 80 V HA -0.250 3.873 4.120 0.004 0.000 0.246 80 V C 1.987 178.116 176.094 0.058 0.000 1.047 80 V CA 1.402 63.697 62.300 -0.009 0.000 1.015 80 V CB -0.446 31.357 31.823 -0.033 0.000 0.642 80 V HN 0.370 nan 8.190 nan 0.000 0.446 81 I N 0.033 120.652 120.570 0.083 0.000 2.163 81 I HA -0.160 4.012 4.170 0.004 0.000 0.240 81 I C 2.633 178.887 176.117 0.229 0.000 1.081 81 I CA 1.603 63.014 61.300 0.185 0.000 1.353 81 I CB -1.375 36.686 38.000 0.102 0.000 1.054 81 I HN 0.284 nan 8.210 nan 0.000 0.407 82 S N 0.513 116.275 115.700 0.103 0.000 2.370 82 S HA -0.186 4.287 4.470 0.004 0.000 0.226 82 S C 2.045 176.711 174.600 0.110 0.000 1.033 82 S CA 2.035 60.289 58.200 0.091 0.000 1.011 82 S CB -0.363 62.854 63.200 0.029 0.000 0.852 82 S HN 0.490 nan 8.310 nan 0.000 0.457 83 T N 2.229 116.827 114.554 0.074 0.000 2.777 83 T HA 0.052 4.404 4.350 0.004 0.000 0.266 83 T C 1.737 176.468 174.700 0.051 0.000 1.040 83 T CA 0.991 63.120 62.100 0.048 0.000 1.141 83 T CB -0.362 68.520 68.868 0.022 0.000 0.868 83 T HN 0.291 nan 8.240 nan 0.000 0.444 84 I N -0.010 120.601 120.570 0.067 0.000 2.208 84 I HA -0.149 4.023 4.170 0.004 0.000 0.245 84 I C 1.658 177.695 176.117 -0.132 0.000 1.097 84 I CA 1.518 62.798 61.300 -0.032 0.000 1.363 84 I CB -0.238 37.733 38.000 -0.048 0.000 1.051 84 I HN 0.204 nan 8.210 nan 0.000 0.413 85 F N -0.133 119.810 119.950 -0.011 0.000 2.743 85 F HA -0.050 4.480 4.527 0.004 0.000 0.297 85 F C 2.600 178.387 175.800 -0.022 0.000 1.131 85 F CA 0.704 58.692 58.000 -0.020 0.000 1.426 85 F CB -0.158 38.831 39.000 -0.019 0.000 1.116 85 F HN 0.062 nan 8.300 nan 0.000 0.583 86 S N -0.722 115.047 115.700 0.114 0.000 2.527 86 S HA 0.053 4.525 4.470 0.004 0.000 0.222 86 S C 0.970 175.576 174.600 0.010 0.000 0.985 86 S CA -0.081 58.152 58.200 0.055 0.000 0.921 86 S CB -0.227 62.999 63.200 0.043 0.000 0.772 86 S HN -0.048 nan 8.310 nan 0.000 0.529 87 M N 2.732 122.320 119.600 -0.020 0.000 2.243 87 M HA 0.395 4.877 4.480 0.004 0.000 0.341 87 M C -2.517 173.749 176.300 -0.057 0.000 1.130 87 M CA -2.558 52.715 55.300 -0.044 0.000 1.162 87 M CB -0.648 31.912 32.600 -0.067 0.000 1.497 87 M HN -0.027 nan 8.290 nan 0.000 0.456 88 P HA 0.118 nan 4.420 nan 0.000 0.265 88 P C 0.274 177.517 177.300 -0.095 0.000 1.193 88 P CA 0.123 63.187 63.100 -0.060 0.000 0.765 88 P CB 0.374 32.044 31.700 -0.050 0.000 0.823 89 R N 2.326 122.765 120.500 -0.102 0.000 2.280 89 R HA -0.065 4.277 4.340 0.004 0.000 0.207 89 R C 1.163 177.347 176.300 -0.194 0.000 1.043 89 R CA 0.815 56.825 56.100 -0.149 0.000 1.006 89 R CB -0.282 29.943 30.300 -0.124 0.000 0.885 89 R HN 0.575 nan 8.270 nan 0.000 0.467 90 N N -0.275 118.333 118.700 -0.152 0.000 2.230 90 N HA -0.018 4.724 4.740 0.004 0.000 0.202 90 N C -0.175 175.245 175.510 -0.150 0.000 1.119 90 N CA -0.210 52.740 53.050 -0.166 0.000 0.851 90 N CB -0.194 38.228 38.487 -0.108 0.000 0.990 90 N HN -0.060 nan 8.380 nan 0.000 0.497 91 C N 1.684 120.902 119.300 -0.137 0.000 2.657 91 C HA 0.042 4.504 4.460 0.004 0.000 0.420 91 C C 0.978 175.900 174.990 -0.113 0.000 1.323 91 C CA -0.805 58.151 59.018 -0.103 0.000 1.894 91 C CB -0.365 27.324 27.740 -0.085 0.000 2.681 91 C HN 0.425 nan 8.230 nan 0.000 0.613 92 D N 1.364 121.723 120.400 -0.068 0.000 2.488 92 D HA 0.060 4.702 4.640 0.004 0.000 0.238 92 D C 0.871 177.156 176.300 -0.025 0.000 1.138 92 D CA 0.426 54.400 54.000 -0.043 0.000 0.873 92 D CB 0.918 41.709 40.800 -0.016 0.000 1.183 92 D HN 0.704 nan 8.370 nan 0.000 0.458 93 A N 4.984 127.806 122.820 0.005 0.000 1.969 93 A HA -0.126 4.197 4.320 0.004 0.000 0.218 93 A C 2.094 179.713 177.584 0.059 0.000 1.169 93 A CA 0.625 52.687 52.037 0.042 0.000 0.635 93 A CB -0.140 18.936 19.000 0.126 0.000 0.810 93 A HN 0.690 nan 8.150 nan 0.000 0.445 94 I N -0.102 120.500 120.570 0.053 0.000 2.439 94 I HA -0.109 4.063 4.170 0.004 0.000 0.251 94 I C 2.586 178.731 176.117 0.047 0.000 1.139 94 I CA 1.240 62.575 61.300 0.058 0.000 1.438 94 I CB -1.865 36.163 38.000 0.046 0.000 1.085 94 I HN 0.334 nan 8.210 nan 0.000 0.427 95 G N 0.851 109.668 108.800 0.029 0.000 2.418 95 G HA2 -0.243 3.720 3.960 0.004 0.000 0.217 95 G HA3 -0.243 3.720 3.960 0.004 0.000 0.217 95 G C 1.748 176.668 174.900 0.034 0.000 1.158 95 G CA 0.496 45.609 45.100 0.023 0.000 0.771 95 G HN 0.260 nan 8.290 nan 0.000 0.545 96 M N -0.458 119.159 119.600 0.028 0.000 2.175 96 M HA 0.107 4.589 4.480 0.004 0.000 0.264 96 M C 2.622 178.976 176.300 0.090 0.000 1.063 96 M CA 1.180 56.499 55.300 0.032 0.000 1.119 96 M CB -0.239 32.359 32.600 -0.004 0.000 1.377 96 M HN 0.239 nan 8.290 nan 0.000 0.415 97 M N 0.521 120.195 119.600 0.123 0.000 2.099 97 M HA -0.217 4.266 4.480 0.004 0.000 0.262 97 M C 2.196 178.661 176.300 0.275 0.000 1.067 97 M CA 1.923 57.358 55.300 0.226 0.000 1.124 97 M CB -0.179 32.540 32.600 0.198 0.000 1.353 97 M HN 0.294 nan 8.290 nan 0.000 0.410 98 E N -1.275 119.015 120.200 0.149 0.000 2.118 98 E HA -0.186 4.166 4.350 0.004 0.000 0.195 98 E C 1.491 178.186 176.600 0.159 0.000 0.992 98 E CA 1.943 58.421 56.400 0.130 0.000 0.804 98 E CB -0.673 29.058 29.700 0.050 0.000 0.741 98 E HN 0.396 nan 8.360 nan 0.000 0.458 99 T N 1.201 115.825 114.554 0.116 0.000 2.708 99 T HA -0.126 4.227 4.350 0.004 0.000 0.266 99 T C 2.087 176.847 174.700 0.100 0.000 1.037 99 T CA 1.629 63.782 62.100 0.088 0.000 1.146 99 T CB -0.426 68.473 68.868 0.051 0.000 0.865 99 T HN 0.437 nan 8.240 nan 0.000 0.435 100 A N 0.780 123.676 122.820 0.127 0.000 1.908 100 A HA -0.065 4.258 4.320 0.004 0.000 0.218 100 A C 2.015 179.617 177.584 0.030 0.000 1.181 100 A CA 1.509 53.591 52.037 0.075 0.000 0.627 100 A CB -1.058 18.001 19.000 0.099 0.000 0.818 100 A HN 0.501 nan 8.150 nan 0.000 0.445 101 F N 0.089 120.077 119.950 0.063 0.000 2.325 101 F HA 0.055 4.584 4.527 0.004 0.000 0.299 101 F C 2.569 178.402 175.800 0.055 0.000 1.090 101 F CA 0.804 58.858 58.000 0.090 0.000 1.392 101 F CB -0.430 38.658 39.000 0.146 0.000 1.053 101 F HN 0.305 nan 8.300 nan 0.000 0.521 102 G N 0.501 109.416 108.800 0.191 0.000 2.440 102 G HA2 -0.255 3.708 3.960 0.004 0.000 0.218 102 G HA3 -0.255 3.708 3.960 0.004 0.000 0.218 102 G C 1.726 176.637 174.900 0.017 0.000 1.154 102 G CA 1.134 46.294 45.100 0.100 0.000 0.767 102 G HN 0.355 nan 8.290 nan 0.000 0.552 103 I N 0.409 120.964 120.570 -0.025 0.000 2.252 103 I HA -0.109 4.064 4.170 0.004 0.000 0.245 103 I C 2.696 178.695 176.117 -0.195 0.000 1.102 103 I CA 0.501 61.745 61.300 -0.093 0.000 1.385 103 I CB -0.192 37.756 38.000 -0.088 0.000 1.064 103 I HN 0.134 nan 8.210 nan 0.000 0.414 104 L N 0.531 121.592 121.223 -0.270 0.000 2.012 104 L HA -0.253 4.089 4.340 0.004 0.000 0.210 104 L C 2.906 179.518 176.870 -0.430 0.000 1.073 104 L CA 1.532 56.075 54.840 -0.495 0.000 0.748 104 L CB -0.912 40.646 42.059 -0.834 0.000 0.891 104 L HN 0.262 nan 8.230 nan 0.000 0.431 105 A N -0.442 122.279 122.820 -0.165 0.000 1.883 105 A HA -0.226 4.096 4.320 0.004 0.000 0.217 105 A C 2.503 180.095 177.584 0.013 0.000 1.186 105 A CA 2.332 54.404 52.037 0.058 0.000 0.624 105 A CB -0.746 18.346 19.000 0.152 0.000 0.822 105 A HN 0.399 nan 8.150 nan 0.000 0.444 106 S N -0.662 115.016 115.700 -0.037 0.000 2.402 106 S HA -0.024 4.448 4.470 0.004 0.000 0.229 106 S C 1.735 176.288 174.600 -0.078 0.000 1.021 106 S CA 1.440 59.618 58.200 -0.037 0.000 0.974 106 S CB -0.336 62.838 63.200 -0.043 0.000 0.800 106 S HN 0.540 nan 8.310 nan 0.000 0.484 107 I N -1.055 119.411 120.570 -0.173 0.000 2.628 107 I HA 0.004 4.176 4.170 0.004 0.000 0.255 107 I C 1.710 177.683 176.117 -0.240 0.000 1.119 107 I CA 0.831 61.975 61.300 -0.260 0.000 1.448 107 I CB -0.113 37.627 38.000 -0.433 0.000 1.133 107 I HN 0.259 nan 8.210 nan 0.000 0.438 108 Y N 0.242 120.476 120.300 -0.111 0.000 2.231 108 Y HA -0.087 4.466 4.550 0.004 0.000 0.294 108 Y C 0.766 176.681 175.900 0.026 0.000 1.120 108 Y CA 0.369 58.445 58.100 -0.039 0.000 1.141 108 Y CB 0.103 38.544 38.460 -0.032 0.000 1.022 108 Y HN 0.065 nan 8.280 nan 0.000 0.523 109 D N 0.721 121.249 120.400 0.213 0.000 2.740 109 D HA -0.133 4.509 4.640 0.004 0.000 0.231 109 D C -2.584 173.791 176.300 0.126 0.000 1.194 109 D CA -0.103 53.988 54.000 0.152 0.000 0.673 109 D CB -0.351 40.501 40.800 0.087 0.000 0.995 109 D HN 0.148 nan 8.370 nan 0.000 0.411 110 P HA 0.075 nan 4.420 nan 0.000 0.271 110 P C -0.056 177.196 177.300 -0.081 0.000 1.216 110 P CA 0.034 63.132 63.100 -0.004 0.000 0.776 110 P CB 0.653 32.295 31.700 -0.097 0.000 0.881 111 K N 2.070 122.435 120.400 -0.058 0.000 2.185 111 K HA 0.176 4.499 4.320 0.004 0.000 0.271 111 K C -0.233 176.298 176.600 -0.115 0.000 1.013 111 K CA -0.229 56.043 56.287 -0.026 0.000 0.943 111 K CB 0.460 32.981 32.500 0.035 0.000 0.998 111 K HN 0.420 nan 8.250 nan 0.000 0.468 112 W N 2.224 123.525 121.300 0.001 0.000 2.253 112 W HA 0.110 4.772 4.660 0.004 0.000 0.322 112 W C 0.630 177.137 176.519 -0.021 0.000 1.342 112 W CA 0.278 57.614 57.345 -0.014 0.000 1.218 112 W CB 0.397 29.844 29.460 -0.021 0.000 1.205 112 W HN 0.438 nan 8.180 nan 0.000 0.551 113 N N 2.162 120.969 118.700 0.179 0.000 2.600 113 N HA 0.103 4.845 4.740 0.004 0.000 0.272 113 N C 0.581 176.134 175.510 0.072 0.000 1.095 113 N CA -0.612 52.499 53.050 0.101 0.000 0.993 113 N CB 1.058 39.573 38.487 0.047 0.000 1.603 113 N HN 0.271 nan 8.380 nan 0.000 0.526 114 R N 1.863 122.401 120.500 0.063 0.000 2.154 114 R HA -0.067 4.275 4.340 0.004 0.000 0.248 114 R C 1.841 178.147 176.300 0.010 0.000 1.155 114 R CA 2.214 58.334 56.100 0.034 0.000 0.979 114 R CB -0.343 29.969 30.300 0.021 0.000 0.869 114 R HN 0.651 nan 8.270 nan 0.000 0.452 115 A N -0.820 122.007 122.820 0.012 0.000 2.066 115 A HA -0.074 4.249 4.320 0.004 0.000 0.218 115 A C 1.718 179.300 177.584 -0.003 0.000 1.157 115 A CA 1.675 53.716 52.037 0.007 0.000 0.670 115 A CB -0.251 18.755 19.000 0.011 0.000 0.804 115 A HN 0.474 nan 8.150 nan 0.000 0.453 116 T N -5.454 109.090 114.554 -0.016 0.000 3.041 116 T HA 0.084 4.436 4.350 0.004 0.000 0.276 116 T C 1.110 175.763 174.700 -0.078 0.000 0.948 116 T CA 0.268 62.345 62.100 -0.039 0.000 0.885 116 T CB -0.346 68.499 68.868 -0.039 0.000 1.175 116 T HN 0.182 nan 8.240 nan 0.000 0.529 117 N N 2.583 121.239 118.700 -0.074 0.000 2.094 117 N HA -0.053 4.689 4.740 0.004 0.000 0.191 117 N C 1.683 177.103 175.510 -0.149 0.000 1.023 117 N CA 1.374 54.358 53.050 -0.110 0.000 0.857 117 N CB -0.114 38.374 38.487 0.001 0.000 1.013 117 N HN 0.572 nan 8.380 nan 0.000 0.426 118 K N 0.807 121.103 120.400 -0.174 0.000 2.025 118 K HA -0.106 4.217 4.320 0.004 0.000 0.207 118 K C 1.946 178.456 176.600 -0.150 0.000 1.049 118 K CA 0.866 56.991 56.287 -0.270 0.000 0.933 118 K CB -0.131 32.025 32.500 -0.574 0.000 0.714 118 K HN 0.302 nan 8.250 nan 0.000 0.438 119 E N 1.415 121.572 120.200 -0.071 0.000 2.110 119 E HA -0.171 4.181 4.350 0.004 0.000 0.193 119 E C 2.074 178.621 176.600 -0.088 0.000 0.988 119 E CA 0.570 56.952 56.400 -0.029 0.000 0.804 119 E CB 0.039 29.736 29.700 -0.006 0.000 0.745 119 E HN 0.203 nan 8.360 nan 0.000 0.458 120 L N 0.353 121.495 121.223 -0.134 0.000 2.012 120 L HA -0.218 4.124 4.340 0.004 0.000 0.210 120 L C 2.470 179.215 176.870 -0.209 0.000 1.073 120 L CA 1.621 56.343 54.840 -0.196 0.000 0.748 120 L CB -0.536 41.365 42.059 -0.263 0.000 0.891 120 L HN 0.266 nan 8.230 nan 0.000 0.431 121 A N -0.747 121.962 122.820 -0.186 0.000 1.902 121 A HA -0.176 4.146 4.320 0.004 0.000 0.217 121 A C 2.166 179.686 177.584 -0.107 0.000 1.181 121 A CA 1.883 53.828 52.037 -0.153 0.000 0.623 121 A CB -0.841 18.080 19.000 -0.132 0.000 0.818 121 A HN 0.341 nan 8.150 nan 0.000 0.443 122 V N -0.082 119.776 119.914 -0.093 0.000 2.407 122 V HA -0.331 3.791 4.120 0.004 0.000 0.248 122 V C 2.599 178.654 176.094 -0.064 0.000 1.055 122 V CA 2.237 64.493 62.300 -0.074 0.000 1.049 122 V CB -1.023 30.776 31.823 -0.040 0.000 0.662 122 V HN 0.642 nan 8.190 nan 0.000 0.455 123 Q N -0.415 119.336 119.800 -0.082 0.000 2.084 123 Q HA -0.159 4.184 4.340 0.004 0.000 0.202 123 Q C 2.281 178.268 176.000 -0.021 0.000 0.978 123 Q CA 1.797 57.552 55.803 -0.080 0.000 0.844 123 Q CB -0.241 28.424 28.738 -0.122 0.000 0.898 123 Q HN 0.589 nan 8.270 nan 0.000 0.426 124 I N 0.339 120.885 120.570 -0.039 0.000 2.252 124 I HA -0.269 3.903 4.170 0.004 0.000 0.245 124 I C 2.134 178.360 176.117 0.182 0.000 1.102 124 I CA 1.035 62.376 61.300 0.067 0.000 1.385 124 I CB -0.274 37.687 38.000 -0.066 0.000 1.064 124 I HN 0.219 nan 8.210 nan 0.000 0.414 125 I N 0.988 121.628 120.570 0.117 0.000 2.208 125 I HA -0.302 3.870 4.170 0.004 0.000 0.245 125 I C 2.837 179.160 176.117 0.344 0.000 1.097 125 I CA 1.372 62.776 61.300 0.174 0.000 1.363 125 I CB -0.467 37.539 38.000 0.010 0.000 1.051 125 I HN 0.185 nan 8.210 nan 0.000 0.413 126 A N 0.931 123.906 122.820 0.260 0.000 1.883 126 A HA -0.232 4.091 4.320 0.004 0.000 0.217 126 A C 2.295 180.122 177.584 0.406 0.000 1.186 126 A CA 1.733 53.957 52.037 0.311 0.000 0.624 126 A CB -0.451 18.477 19.000 -0.120 0.000 0.822 126 A HN 0.357 nan 8.150 nan 0.000 0.444 127 K N -0.855 119.710 120.400 0.275 0.000 2.288 127 K HA -0.031 4.291 4.320 0.004 0.000 0.201 127 K C 1.852 178.606 176.600 0.258 0.000 1.048 127 K CA 1.354 57.789 56.287 0.248 0.000 0.956 127 K CB -0.234 32.360 32.500 0.157 0.000 0.746 127 K HN 0.471 nan 8.250 nan 0.000 0.461 128 T N 1.228 115.989 114.554 0.344 0.000 2.821 128 T HA -0.101 4.251 4.350 0.004 0.000 0.267 128 T C 2.046 176.912 174.700 0.277 0.000 1.046 128 T CA 1.221 63.559 62.100 0.398 0.000 1.139 128 T CB -0.141 68.978 68.868 0.418 0.000 0.871 128 T HN 0.294 nan 8.240 nan 0.000 0.454 129 A N 1.510 124.497 122.820 0.278 0.000 1.902 129 A HA -0.133 4.190 4.320 0.004 0.000 0.217 129 A C 2.555 180.300 177.584 0.267 0.000 1.181 129 A CA 2.057 54.191 52.037 0.162 0.000 0.623 129 A CB -1.285 17.739 19.000 0.040 0.000 0.818 129 A HN 0.457 nan 8.150 nan 0.000 0.443 130 T N 0.261 114.969 114.554 0.258 0.000 2.708 130 T HA -0.097 4.255 4.350 0.004 0.000 0.266 130 T C 1.806 176.623 174.700 0.194 0.000 1.037 130 T CA 1.589 63.806 62.100 0.195 0.000 1.146 130 T CB -0.381 68.613 68.868 0.210 0.000 0.865 130 T HN 0.424 nan 8.240 nan 0.000 0.435 131 I N 0.956 121.645 120.570 0.199 0.000 2.202 131 I HA -0.152 4.020 4.170 0.004 0.000 0.242 131 I C 2.717 178.960 176.117 0.210 0.000 1.091 131 I CA 1.089 62.500 61.300 0.184 0.000 1.368 131 I CB -0.586 37.524 38.000 0.183 0.000 1.058 131 I HN 0.245 nan 8.210 nan 0.000 0.410 132 T N 0.871 115.574 114.554 0.248 0.000 2.708 132 T HA -0.165 4.187 4.350 0.004 0.000 0.266 132 T C 2.074 176.975 174.700 0.335 0.000 1.037 132 T CA 1.472 63.732 62.100 0.267 0.000 1.146 132 T CB -0.369 68.625 68.868 0.210 0.000 0.865 132 T HN 0.461 nan 8.240 nan 0.000 0.435 133 A N 2.283 125.335 122.820 0.387 0.000 1.908 133 A HA -0.138 4.185 4.320 0.004 0.000 0.218 133 A C 2.221 179.903 177.584 0.163 0.000 1.181 133 A CA 1.415 53.562 52.037 0.184 0.000 0.627 133 A CB -0.509 18.517 19.000 0.042 0.000 0.818 133 A HN 0.432 nan 8.150 nan 0.000 0.445 134 N N -0.594 118.211 118.700 0.176 0.000 2.463 134 N HA 0.088 4.830 4.740 0.004 0.000 0.181 134 N C 1.530 177.033 175.510 -0.013 0.000 1.078 134 N CA 0.580 53.737 53.050 0.178 0.000 0.902 134 N CB -0.032 38.631 38.487 0.293 0.000 0.970 134 N HN 0.531 nan 8.380 nan 0.000 0.451 135 I N 0.228 120.826 120.570 0.045 0.000 2.286 135 I HA -0.276 3.896 4.170 0.004 0.000 0.245 135 I C 2.310 178.449 176.117 0.038 0.000 1.104 135 I CA 0.849 62.137 61.300 -0.019 0.000 1.397 135 I CB -0.259 37.786 38.000 0.076 0.000 1.072 135 I HN 0.055 nan 8.210 nan 0.000 0.417 136 Y N 2.161 122.502 120.300 0.068 0.000 2.081 136 Y HA -0.313 4.240 4.550 0.004 0.000 0.280 136 Y C 2.663 178.588 175.900 0.041 0.000 1.163 136 Y CA 1.731 59.905 58.100 0.123 0.000 1.135 136 Y CB -0.312 38.179 38.460 0.052 0.000 0.970 136 Y HN -0.028 nan 8.280 nan 0.000 0.498 137 R N -0.009 120.440 120.500 -0.084 0.000 2.075 137 R HA -0.096 4.246 4.340 0.004 0.000 0.232 137 R C 2.589 178.795 176.300 -0.156 0.000 1.126 137 R CA 1.038 57.060 56.100 -0.129 0.000 0.963 137 R CB -0.672 29.735 30.300 0.178 0.000 0.858 137 R HN 0.470 nan 8.270 nan 0.000 0.435 138 A N 1.807 124.360 122.820 -0.446 0.000 1.865 138 A HA -0.218 4.105 4.320 0.004 0.000 0.217 138 A C 1.919 179.303 177.584 -0.333 0.000 1.191 138 A CA 1.553 53.169 52.037 -0.702 0.000 0.623 138 A CB -0.342 17.968 19.000 -1.149 0.000 0.826 138 A HN 0.206 nan 8.150 nan 0.000 0.444 139 K N -0.488 119.731 120.400 -0.301 0.000 2.209 139 K HA -0.089 4.233 4.320 0.004 0.000 0.204 139 K C 1.356 177.828 176.600 -0.212 0.000 1.048 139 K CA 1.140 57.260 56.287 -0.277 0.000 0.940 139 K CB -0.024 32.241 32.500 -0.392 0.000 0.729 139 K HN 0.396 nan 8.250 nan 0.000 0.451 140 E N -0.303 119.755 120.200 -0.235 0.000 2.502 140 E HA -0.002 4.350 4.350 0.004 0.000 0.194 140 E C 0.844 177.379 176.600 -0.108 0.000 1.062 140 E CA 0.443 56.726 56.400 -0.195 0.000 0.867 140 E CB 0.481 29.947 29.700 -0.391 0.000 0.888 140 E HN 0.463 nan 8.360 nan 0.000 0.510 141 G N 1.432 110.184 108.800 -0.080 0.000 2.176 141 G HA2 -0.260 3.703 3.960 0.004 0.000 0.252 141 G HA3 -0.260 3.703 3.960 0.004 0.000 0.252 141 G C 0.065 174.988 174.900 0.038 0.000 1.024 141 G CA 0.231 45.328 45.100 -0.006 0.000 0.755 141 G HN 0.090 nan 8.290 nan 0.000 0.507 142 L N -0.546 120.714 121.223 0.062 0.000 2.472 142 L HA 0.672 5.015 4.340 0.004 0.000 0.256 142 L C 0.974 177.946 176.870 0.168 0.000 1.111 142 L CA -0.907 53.983 54.840 0.084 0.000 0.800 142 L CB 0.461 42.549 42.059 0.049 0.000 1.286 142 L HN 0.003 nan 8.230 nan 0.000 0.479 143 K N 1.215 121.639 120.400 0.041 0.000 2.090 143 K HA 0.417 4.739 4.320 0.004 0.000 0.250 143 K C -2.319 174.172 176.600 -0.182 0.000 1.004 143 K CA -1.765 54.445 56.287 -0.127 0.000 0.919 143 K CB 0.128 32.551 32.500 -0.129 0.000 1.045 143 K HN 0.330 nan 8.250 nan 0.000 0.471 144 P HA 0.144 nan 4.420 nan 0.000 0.272 144 P C -0.898 176.341 177.300 -0.101 0.000 1.240 144 P CA -0.183 62.713 63.100 -0.340 0.000 0.791 144 P CB 0.580 31.918 31.700 -0.604 0.000 0.978 145 K N 1.777 122.175 120.400 -0.003 0.000 2.651 145 K HA 0.308 4.630 4.320 0.004 0.000 0.259 145 K C -0.971 175.620 176.600 -0.016 0.000 1.017 145 K CA -0.575 55.699 56.287 -0.022 0.000 0.897 145 K CB 0.874 33.361 32.500 -0.023 0.000 1.262 145 K HN 0.180 nan 8.250 nan 0.000 0.460 146 I N 4.771 125.326 120.570 -0.025 0.000 2.441 146 I HA 0.267 4.439 4.170 0.004 0.000 0.287 146 I C -1.960 174.087 176.117 -0.116 0.000 1.049 146 I CA -2.681 58.605 61.300 -0.024 0.000 1.381 146 I CB 0.335 38.348 38.000 0.022 0.000 1.409 146 I HN 0.520 nan 8.210 nan 0.000 0.523 147 P HA 0.095 nan 4.420 nan 0.000 0.266 147 P C -0.530 176.468 177.300 -0.503 0.000 1.193 147 P CA 0.153 62.903 63.100 -0.582 0.000 0.770 147 P CB 0.647 31.628 31.700 -1.198 0.000 0.836 148 E N 2.801 122.792 120.200 -0.347 0.000 2.277 148 E HA 0.382 4.735 4.350 0.004 0.000 0.266 148 E C -2.422 174.222 176.600 0.075 0.000 0.901 148 E CA -2.469 53.900 56.400 -0.052 0.000 0.782 148 E CB 0.712 30.400 29.700 -0.020 0.000 1.228 148 E HN 0.282 nan 8.360 nan 0.000 0.424 149 P HA -0.084 nan 4.420 nan 0.000 0.264 149 P C -0.676 176.715 177.300 0.150 0.000 1.183 149 P CA 0.472 63.727 63.100 0.260 0.000 0.763 149 P CB 0.587 32.397 31.700 0.184 0.000 0.807 150 S N 0.780 116.577 115.700 0.161 0.000 2.843 150 S HA 0.294 4.767 4.470 0.004 0.000 0.301 150 S C 0.662 175.333 174.600 0.119 0.000 1.206 150 S CA -0.725 57.539 58.200 0.107 0.000 0.875 150 S CB 0.835 64.082 63.200 0.078 0.000 1.248 150 S HN 0.333 nan 8.310 nan 0.000 0.555 151 E N 0.649 120.907 120.200 0.097 0.000 2.427 151 E HA 0.123 4.475 4.350 0.004 0.000 0.196 151 E C 0.347 177.019 176.600 0.120 0.000 1.028 151 E CA 0.902 57.358 56.400 0.093 0.000 0.864 151 E CB 0.155 29.896 29.700 0.070 0.000 0.813 151 E HN 0.655 nan 8.360 nan 0.000 0.514 152 S N -1.834 113.959 115.700 0.154 0.000 2.570 152 S HA 0.130 4.602 4.470 0.004 0.000 0.270 152 S C 0.120 174.896 174.600 0.293 0.000 1.149 152 S CA -0.926 57.400 58.200 0.210 0.000 0.837 152 S CB 0.833 64.145 63.200 0.188 0.000 1.124 152 S HN 0.146 nan 8.310 nan 0.000 0.465 153 Y N 2.242 122.684 120.300 0.236 0.000 2.128 153 Y HA -0.071 4.481 4.550 0.004 0.000 0.284 153 Y C 2.530 178.605 175.900 0.291 0.000 1.154 153 Y CA 2.746 61.036 58.100 0.316 0.000 1.149 153 Y CB -0.805 37.861 38.460 0.344 0.000 0.976 153 Y HN 0.922 nan 8.280 nan 0.000 0.505 154 A N -0.029 123.035 122.820 0.407 0.000 1.933 154 A HA -0.255 4.068 4.320 0.004 0.000 0.218 154 A C 2.216 179.931 177.584 0.219 0.000 1.175 154 A CA 1.925 54.145 52.037 0.305 0.000 0.628 154 A CB -0.897 18.273 19.000 0.282 0.000 0.814 154 A HN 0.695 nan 8.150 nan 0.000 0.444 155 E N -0.152 120.149 120.200 0.168 0.000 2.072 155 E HA -0.124 4.228 4.350 0.004 0.000 0.191 155 E C 2.070 178.692 176.600 0.037 0.000 0.985 155 E CA 1.229 57.690 56.400 0.102 0.000 0.801 155 E CB -0.094 29.660 29.700 0.091 0.000 0.750 155 E HN 0.538 nan 8.360 nan 0.000 0.452 156 S N 0.396 116.111 115.700 0.024 0.000 2.383 156 S HA -0.160 4.312 4.470 0.004 0.000 0.229 156 S C 1.498 175.978 174.600 -0.200 0.000 1.030 156 S CA 1.226 59.355 58.200 -0.118 0.000 1.002 156 S CB -0.452 62.663 63.200 -0.142 0.000 0.829 156 S HN 0.415 nan 8.310 nan 0.000 0.467 157 F N 2.324 122.098 119.950 -0.293 0.000 2.084 157 F HA 0.017 4.546 4.527 0.004 0.000 0.296 157 F C 1.785 177.504 175.800 -0.135 0.000 1.111 157 F CA 1.155 58.996 58.000 -0.266 0.000 1.224 157 F CB -0.598 38.236 39.000 -0.276 0.000 0.991 157 F HN 0.073 nan 8.300 nan 0.000 0.471 158 L N 0.033 121.079 121.223 -0.296 0.000 2.083 158 L HA -0.160 4.182 4.340 0.004 0.000 0.209 158 L C 2.795 179.541 176.870 -0.206 0.000 1.083 158 L CA 1.099 55.760 54.840 -0.298 0.000 0.752 158 L CB -1.165 40.912 42.059 0.029 0.000 0.899 158 L HN 0.293 nan 8.230 nan 0.000 0.433 159 A N 0.051 122.786 122.820 -0.141 0.000 1.877 159 A HA -0.168 4.154 4.320 0.004 0.000 0.216 159 A C 2.531 180.024 177.584 -0.151 0.000 1.186 159 A CA 1.749 53.726 52.037 -0.101 0.000 0.620 159 A CB -0.682 18.272 19.000 -0.076 0.000 0.822 159 A HN 0.395 nan 8.150 nan 0.000 0.443 160 A N -1.005 121.682 122.820 -0.222 0.000 1.877 160 A HA -0.073 4.250 4.320 0.004 0.000 0.216 160 A C 2.313 179.750 177.584 -0.246 0.000 1.186 160 A CA 2.307 54.222 52.037 -0.204 0.000 0.620 160 A CB -1.387 17.485 19.000 -0.212 0.000 0.822 160 A HN 0.426 nan 8.150 nan 0.000 0.443 161 T N -0.678 113.589 114.554 -0.479 0.000 2.635 161 T HA -0.161 4.192 4.350 0.004 0.000 0.267 161 T C 1.253 175.552 174.700 -0.669 0.000 1.040 161 T CA 1.958 63.619 62.100 -0.731 0.000 1.156 161 T CB -0.408 67.604 68.868 -1.425 0.000 0.863 161 T HN 0.485 nan 8.240 nan 0.000 0.430 162 F N -0.050 119.744 119.950 -0.260 0.000 2.678 162 F HA 0.407 4.937 4.527 0.004 0.000 0.305 162 F C 1.763 177.506 175.800 -0.095 0.000 1.090 162 F CA -0.117 57.770 58.000 -0.189 0.000 1.272 162 F CB 0.391 39.208 39.000 -0.305 0.000 1.060 162 F HN 0.298 nan 8.300 nan 0.000 0.576 163 G N 1.931 110.749 108.800 0.030 0.000 2.176 163 G HA2 -0.294 3.669 3.960 0.004 0.000 0.252 163 G HA3 -0.294 3.669 3.960 0.004 0.000 0.252 163 G C -0.050 174.860 174.900 0.017 0.000 1.024 163 G CA 0.574 45.684 45.100 0.018 0.000 0.755 163 G HN 0.532 nan 8.290 nan 0.000 0.507 164 K N -1.817 118.593 120.400 0.017 0.000 2.607 164 K HA 0.645 4.967 4.320 0.004 0.000 0.287 164 K C -0.626 175.971 176.600 -0.005 0.000 0.996 164 K CA -1.249 55.039 56.287 0.002 0.000 0.876 164 K CB 1.178 33.675 32.500 -0.005 0.000 1.496 164 K HN 0.115 nan 8.250 nan 0.000 0.415 165 K N 2.459 122.853 120.400 -0.010 0.000 2.383 165 K HA 0.198 4.520 4.320 0.004 0.000 0.286 165 K C -1.928 174.666 176.600 -0.010 0.000 1.051 165 K CA -1.504 54.779 56.287 -0.007 0.000 0.974 165 K CB 0.443 32.941 32.500 -0.003 0.000 0.968 165 K HN 0.417 nan 8.250 nan 0.000 0.475 166 P HA -0.016 nan 4.420 nan 0.000 0.272 166 P C -0.431 176.875 177.300 0.009 0.000 1.223 166 P CA -0.375 62.723 63.100 -0.004 0.000 0.784 166 P CB 0.710 32.427 31.700 0.028 0.000 0.923 167 T N -0.400 114.159 114.554 0.008 0.000 2.795 167 T HA -0.003 4.350 4.350 0.004 0.000 0.314 167 T C 1.382 176.109 174.700 0.045 0.000 1.069 167 T CA -0.266 61.848 62.100 0.024 0.000 1.071 167 T CB 0.282 69.170 68.868 0.032 0.000 0.988 167 T HN 0.288 nan 8.240 nan 0.000 0.543 168 Q N 0.772 120.592 119.800 0.033 0.000 2.170 168 Q HA -0.089 4.254 4.340 0.004 0.000 0.203 168 Q C 2.153 178.175 176.000 0.036 0.000 0.976 168 Q CA 1.591 57.414 55.803 0.034 0.000 0.858 168 Q CB -0.363 28.384 28.738 0.015 0.000 0.907 168 Q HN 0.812 nan 8.270 nan 0.000 0.433 169 E N 0.804 121.021 120.200 0.029 0.000 2.106 169 E HA -0.137 4.216 4.350 0.004 0.000 0.192 169 E C 1.875 178.559 176.600 0.139 0.000 0.984 169 E CA 0.939 57.336 56.400 -0.005 0.000 0.806 169 E CB -0.044 29.612 29.700 -0.073 0.000 0.750 169 E HN 0.445 nan 8.360 nan 0.000 0.458 170 E N 0.142 120.479 120.200 0.229 0.000 2.051 170 E HA -0.148 4.205 4.350 0.004 0.000 0.192 170 E C 2.107 178.843 176.600 0.227 0.000 0.991 170 E CA 0.916 57.491 56.400 0.291 0.000 0.799 170 E CB -0.170 29.612 29.700 0.138 0.000 0.748 170 E HN 0.239 nan 8.360 nan 0.000 0.449 171 I N 1.273 121.936 120.570 0.155 0.000 2.163 171 I HA -0.317 3.856 4.170 0.004 0.000 0.243 171 I C 2.313 178.517 176.117 0.144 0.000 1.085 171 I CA 1.343 62.732 61.300 0.148 0.000 1.347 171 I CB -0.182 37.884 38.000 0.111 0.000 1.044 171 I HN 0.026 nan 8.210 nan 0.000 0.408 172 K N 0.694 121.155 120.400 0.103 0.000 2.057 172 K HA -0.136 4.186 4.320 0.004 0.000 0.207 172 K C 2.271 178.919 176.600 0.080 0.000 1.049 172 K CA 1.497 57.822 56.287 0.065 0.000 0.931 172 K CB -0.289 32.215 32.500 0.006 0.000 0.714 172 K HN 0.320 nan 8.250 nan 0.000 0.440 173 A N 1.160 124.060 122.820 0.134 0.000 1.902 173 A HA -0.195 4.128 4.320 0.004 0.000 0.217 173 A C 2.119 179.835 177.584 0.220 0.000 1.181 173 A CA 1.531 53.685 52.037 0.194 0.000 0.623 173 A CB -0.381 18.881 19.000 0.437 0.000 0.818 173 A HN 0.235 nan 8.150 nan 0.000 0.443 174 M N 0.101 119.854 119.600 0.254 0.000 2.132 174 M HA -0.100 4.383 4.480 0.004 0.000 0.263 174 M C 1.564 177.964 176.300 0.166 0.000 1.065 174 M CA 2.317 57.776 55.300 0.266 0.000 1.122 174 M CB -0.539 32.255 32.600 0.324 0.000 1.365 174 M HN 0.466 nan 8.290 nan 0.000 0.411 175 D N -0.429 120.060 120.400 0.148 0.000 2.097 175 D HA -0.115 4.527 4.640 0.004 0.000 0.195 175 D C 1.871 178.207 176.300 0.060 0.000 0.989 175 D CA 1.789 55.860 54.000 0.118 0.000 0.827 175 D CB -0.111 40.768 40.800 0.132 0.000 0.966 175 D HN 0.432 nan 8.370 nan 0.000 0.456 176 A N -0.170 122.667 122.820 0.028 0.000 1.883 176 A HA -0.195 4.128 4.320 0.004 0.000 0.217 176 A C 2.382 179.905 177.584 -0.103 0.000 1.186 176 A CA 2.257 54.260 52.037 -0.057 0.000 0.624 176 A CB -0.900 18.036 19.000 -0.108 0.000 0.822 176 A HN 0.281 nan 8.150 nan 0.000 0.444 177 S N -0.086 115.601 115.700 -0.023 0.000 2.382 177 S HA -0.114 4.359 4.470 0.004 0.000 0.228 177 S C 1.808 176.445 174.600 0.062 0.000 1.027 177 S CA 1.494 59.732 58.200 0.064 0.000 0.991 177 S CB -0.494 62.950 63.200 0.408 0.000 0.823 177 S HN 0.494 nan 8.310 nan 0.000 0.469 178 L N 0.844 122.034 121.223 -0.056 0.000 2.046 178 L HA -0.096 4.247 4.340 0.004 0.000 0.208 178 L C 2.205 179.024 176.870 -0.084 0.000 1.077 178 L CA 1.143 55.806 54.840 -0.295 0.000 0.747 178 L CB -0.540 41.018 42.059 -0.835 0.000 0.896 178 L HN 0.301 nan 8.230 nan 0.000 0.432 179 I N -0.512 120.093 120.570 0.058 0.000 2.252 179 I HA -0.300 3.873 4.170 0.004 0.000 0.245 179 I C 2.387 178.628 176.117 0.205 0.000 1.102 179 I CA 1.261 62.678 61.300 0.195 0.000 1.385 179 I CB -0.172 37.921 38.000 0.155 0.000 1.064 179 I HN 0.210 nan 8.210 nan 0.000 0.414 180 L N -0.758 120.475 121.223 0.016 0.000 2.083 180 L HA -0.215 4.127 4.340 0.004 0.000 0.209 180 L C 1.655 178.579 176.870 0.089 0.000 1.083 180 L CA 1.594 56.375 54.840 -0.099 0.000 0.752 180 L CB -0.342 41.377 42.059 -0.567 0.000 0.899 180 L HN 0.285 nan 8.230 nan 0.000 0.433 181 Y N -1.639 118.766 120.300 0.175 0.000 2.607 181 Y HA 0.025 4.578 4.550 0.004 0.000 0.266 181 Y C 2.160 178.044 175.900 -0.027 0.000 1.178 181 Y CA -0.511 57.679 58.100 0.150 0.000 1.226 181 Y CB 0.410 38.954 38.460 0.140 0.000 1.144 181 Y HN 0.016 nan 8.280 nan 0.000 0.528 182 T N -0.177 114.484 114.554 0.178 0.000 2.788 182 T HA -0.129 4.223 4.350 0.004 0.000 0.268 182 T C 0.051 174.709 174.700 -0.069 0.000 1.044 182 T CA 1.608 63.683 62.100 -0.041 0.000 1.139 182 T CB -0.156 68.610 68.868 -0.169 0.000 0.867 182 T HN 0.253 nan 8.240 nan 0.000 0.454 183 D N -1.272 119.230 120.400 0.171 0.000 2.685 183 D HA 0.332 4.975 4.640 0.004 0.000 0.236 183 D C -1.646 174.983 176.300 0.548 0.000 1.233 183 D CA -0.530 53.639 54.000 0.281 0.000 0.760 183 D CB 1.032 41.935 40.800 0.172 0.000 1.410 183 D HN 0.074 nan 8.370 nan 0.000 0.439 184 H N 2.459 121.734 119.070 0.341 0.000 3.091 184 H HA 0.149 4.707 4.556 0.004 0.000 0.298 184 H C -0.746 174.728 175.328 0.244 0.000 1.313 184 H CA -0.159 56.076 56.048 0.311 0.000 1.638 184 H CB 0.725 30.700 29.762 0.355 0.000 2.329 184 H HN 0.712 nan 8.280 nan 0.000 0.409 185 E N 0.794 120.982 120.200 -0.020 0.000 8.480 185 E HA -0.200 4.152 4.350 0.004 0.000 0.161 185 E C -0.786 175.858 176.600 0.073 0.000 1.461 185 E CA 1.150 57.559 56.400 0.015 0.000 2.546 185 E CB -0.296 29.433 29.700 0.049 0.000 1.386 185 E HN 0.231 nan 8.360 nan 0.000 0.425 186 V N 2.037 121.963 119.914 0.019 0.000 2.260 186 V HA 0.253 4.375 4.120 0.004 0.000 0.263 186 V C -1.525 174.562 176.094 -0.012 0.000 1.036 186 V CA -0.927 61.357 62.300 -0.027 0.000 0.874 186 V CB 0.326 32.097 31.823 -0.086 0.000 1.116 186 V HN 0.399 nan 8.190 nan 0.000 0.454 187 P HA 0.331 nan 4.420 nan 0.000 0.289 187 P C 1.005 178.241 177.300 -0.108 0.000 1.299 187 P CA -0.182 62.869 63.100 -0.082 0.000 0.766 187 P CB 1.382 33.021 31.700 -0.102 0.000 1.226 188 A N 0.377 123.032 122.820 -0.275 0.000 1.933 188 A HA -0.176 4.146 4.320 0.004 0.000 0.218 188 A C 2.331 179.903 177.584 -0.019 0.000 1.175 188 A CA 2.424 54.378 52.037 -0.137 0.000 0.628 188 A CB -1.777 17.140 19.000 -0.139 0.000 0.814 188 A HN 0.686 nan 8.150 nan 0.000 0.444 189 S N -0.657 115.145 115.700 0.171 0.000 2.348 189 S HA -0.178 4.294 4.470 0.004 0.000 0.221 189 S C 1.877 176.379 174.600 -0.163 0.000 1.033 189 S CA 2.017 60.275 58.200 0.096 0.000 1.010 189 S CB -1.403 62.068 63.200 0.453 0.000 0.891 189 S HN 0.473 nan 8.310 nan 0.000 0.442 190 T N 1.991 116.605 114.554 0.101 0.000 2.788 190 T HA -0.071 4.282 4.350 0.004 0.000 0.268 190 T C 1.978 176.609 174.700 -0.114 0.000 1.044 190 T CA 1.860 63.979 62.100 0.031 0.000 1.139 190 T CB -0.998 67.965 68.868 0.158 0.000 0.867 190 T HN 0.591 nan 8.240 nan 0.000 0.454 191 T N 2.008 116.502 114.554 -0.100 0.000 2.708 191 T HA -0.035 4.317 4.350 0.004 0.000 0.266 191 T C 2.441 177.052 174.700 -0.149 0.000 1.037 191 T CA 1.204 63.226 62.100 -0.130 0.000 1.146 191 T CB -0.602 68.205 68.868 -0.103 0.000 0.865 191 T HN 0.443 nan 8.240 nan 0.000 0.435 192 A N 1.581 124.314 122.820 -0.146 0.000 1.883 192 A HA 0.068 4.390 4.320 0.004 0.000 0.217 192 A C 2.665 180.147 177.584 -0.171 0.000 1.186 192 A CA 2.039 53.988 52.037 -0.147 0.000 0.624 192 A CB -1.226 17.686 19.000 -0.147 0.000 0.822 192 A HN 0.517 nan 8.150 nan 0.000 0.444 193 A N -0.332 122.343 122.820 -0.242 0.000 1.883 193 A HA -0.101 4.221 4.320 0.004 0.000 0.217 193 A C 2.196 179.707 177.584 -0.121 0.000 1.186 193 A CA 1.636 53.552 52.037 -0.201 0.000 0.624 193 A CB -0.662 18.167 19.000 -0.285 0.000 0.822 193 A HN 0.488 nan 8.150 nan 0.000 0.444 194 L N -0.675 120.445 121.223 -0.172 0.000 2.046 194 L HA -0.166 4.176 4.340 0.004 0.000 0.208 194 L C 2.540 179.240 176.870 -0.282 0.000 1.077 194 L CA 1.058 55.730 54.840 -0.280 0.000 0.747 194 L CB -0.531 41.289 42.059 -0.399 0.000 0.896 194 L HN 0.253 nan 8.230 nan 0.000 0.432 195 V N 0.032 119.827 119.914 -0.198 0.000 2.343 195 V HA -0.318 3.804 4.120 0.004 0.000 0.247 195 V C 2.728 178.782 176.094 -0.068 0.000 1.051 195 V CA 1.890 64.110 62.300 -0.134 0.000 1.036 195 V CB -0.853 30.911 31.823 -0.098 0.000 0.654 195 V HN 0.499 nan 8.190 nan 0.000 0.451 196 A N 0.537 123.329 122.820 -0.047 0.000 1.898 196 A HA -0.202 4.121 4.320 0.004 0.000 0.216 196 A C 2.548 180.168 177.584 0.060 0.000 1.181 196 A CA 2.183 54.230 52.037 0.016 0.000 0.620 196 A CB -0.774 18.241 19.000 0.025 0.000 0.819 196 A HN 0.686 nan 8.150 nan 0.000 0.442 197 S N 0.472 116.199 115.700 0.045 0.000 2.423 197 S HA -0.150 4.322 4.470 0.004 0.000 0.231 197 S C 2.009 176.633 174.600 0.040 0.000 1.014 197 S CA 1.654 59.881 58.200 0.045 0.000 0.965 197 S CB -0.829 62.392 63.200 0.035 0.000 0.785 197 S HN 0.954 nan 8.310 nan 0.000 0.495 198 S N 1.689 117.428 115.700 0.066 0.000 2.474 198 S HA -0.083 4.389 4.470 0.004 0.000 0.235 198 S C 1.779 176.521 174.600 0.237 0.000 0.997 198 S CA 1.188 59.498 58.200 0.184 0.000 0.949 198 S CB -1.206 62.029 63.200 0.058 0.000 0.766 198 S HN 0.822 nan 8.310 nan 0.000 0.517 199 T N -0.695 113.934 114.554 0.124 0.000 3.086 199 T HA 0.401 4.754 4.350 0.004 0.000 0.250 199 T C 0.802 175.542 174.700 0.066 0.000 1.074 199 T CA 0.051 62.213 62.100 0.105 0.000 0.988 199 T CB -0.804 68.109 68.868 0.075 0.000 0.988 199 T HN 0.494 nan 8.240 nan 0.000 0.530 200 L N 0.621 121.846 121.223 0.003 0.000 4.040 200 L HA -0.187 4.155 4.340 0.004 0.000 0.410 200 L C 0.743 177.763 176.870 0.251 0.000 1.187 200 L CA 0.073 54.869 54.840 -0.074 0.000 0.956 200 L CB -2.975 38.996 42.059 -0.146 0.000 2.022 200 L HN 0.481 nan 8.230 nan 0.000 0.897 201 S N 1.472 117.316 115.700 0.240 0.000 2.558 201 S HA 0.062 4.534 4.470 0.004 0.000 0.291 201 S C 0.766 175.649 174.600 0.472 0.000 1.306 201 S CA 0.157 58.527 58.200 0.282 0.000 1.056 201 S CB 0.397 63.712 63.200 0.192 0.000 0.836 201 S HN 0.474 nan 8.310 nan 0.000 0.504 202 D N 4.085 124.672 120.400 0.311 0.000 2.378 202 D HA -0.101 4.542 4.640 0.004 0.000 0.238 202 D C 1.369 177.736 176.300 0.112 0.000 1.180 202 D CA -0.283 53.816 54.000 0.164 0.000 0.895 202 D CB 0.415 41.286 40.800 0.117 0.000 1.192 202 D HN 0.680 nan 8.370 nan 0.000 0.438 203 M N 1.431 120.888 119.600 -0.238 0.000 2.108 203 M HA -0.236 4.247 4.480 0.004 0.000 0.261 203 M C 1.673 177.946 176.300 -0.044 0.000 1.066 203 M CA 1.531 56.678 55.300 -0.255 0.000 1.107 203 M CB -0.189 32.026 32.600 -0.643 0.000 1.356 203 M HN 0.520 nan 8.290 nan 0.000 0.406 204 Y N -0.655 119.691 120.300 0.076 0.000 2.181 204 Y HA -0.234 4.318 4.550 0.004 0.000 0.288 204 Y C 2.660 178.697 175.900 0.228 0.000 1.146 204 Y CA 1.740 59.976 58.100 0.228 0.000 1.164 204 Y CB -0.500 38.081 38.460 0.201 0.000 0.982 204 Y HN 0.267 nan 8.280 nan 0.000 0.515 205 S N -1.229 114.658 115.700 0.312 0.000 2.423 205 S HA -0.184 4.288 4.470 0.004 0.000 0.231 205 S C 2.055 176.734 174.600 0.132 0.000 1.014 205 S CA 1.131 59.455 58.200 0.208 0.000 0.965 205 S CB -0.627 62.676 63.200 0.172 0.000 0.785 205 S HN 0.506 nan 8.310 nan 0.000 0.495 206 C N 1.443 120.827 119.300 0.140 0.000 2.422 206 C HA 0.016 4.479 4.460 0.004 0.000 0.279 206 C C 2.381 177.336 174.990 -0.058 0.000 1.305 206 C CA 0.143 59.203 59.018 0.071 0.000 1.757 206 C CB -1.233 26.605 27.740 0.165 0.000 1.962 206 C HN 0.516 nan 8.230 nan 0.000 0.499 207 I N 0.670 121.225 120.570 -0.025 0.000 2.286 207 I HA -0.093 4.080 4.170 0.004 0.000 0.245 207 I C 2.536 178.478 176.117 -0.292 0.000 1.104 207 I CA 1.283 62.455 61.300 -0.213 0.000 1.397 207 I CB -1.649 36.234 38.000 -0.194 0.000 1.072 207 I HN 0.137 nan 8.210 nan 0.000 0.417 208 V N 1.926 121.799 119.914 -0.068 0.000 2.250 208 V HA -0.355 3.768 4.120 0.004 0.000 0.250 208 V C 2.923 178.951 176.094 -0.111 0.000 1.060 208 V CA 2.303 64.586 62.300 -0.028 0.000 1.030 208 V CB -1.353 30.521 31.823 0.087 0.000 0.643 208 V HN 0.484 nan 8.190 nan 0.000 0.445 209 A N -0.164 122.589 122.820 -0.113 0.000 1.883 209 A HA -0.174 4.148 4.320 0.004 0.000 0.217 209 A C 2.451 179.885 177.584 -0.250 0.000 1.186 209 A CA 2.510 54.464 52.037 -0.138 0.000 0.624 209 A CB -0.972 17.963 19.000 -0.108 0.000 0.822 209 A HN 0.653 nan 8.150 nan 0.000 0.444 210 A N -0.372 122.175 122.820 -0.455 0.000 1.883 210 A HA -0.104 4.218 4.320 0.004 0.000 0.217 210 A C 2.198 179.443 177.584 -0.566 0.000 1.186 210 A CA 1.666 53.237 52.037 -0.776 0.000 0.624 210 A CB -0.666 17.264 19.000 -1.784 0.000 0.822 210 A HN 0.490 nan 8.150 nan 0.000 0.444 211 L N -0.912 120.034 121.223 -0.460 0.000 2.093 211 L HA -0.173 4.170 4.340 0.004 0.000 0.208 211 L C 3.090 179.905 176.870 -0.093 0.000 1.085 211 L CA 0.926 55.644 54.840 -0.203 0.000 0.755 211 L CB -0.528 41.440 42.059 -0.153 0.000 0.904 211 L HN 0.443 nan 8.230 nan 0.000 0.435 212 A N 0.077 122.839 122.820 -0.096 0.000 1.908 212 A HA -0.203 4.119 4.320 0.004 0.000 0.218 212 A C 2.498 180.069 177.584 -0.021 0.000 1.181 212 A CA 1.905 53.916 52.037 -0.044 0.000 0.627 212 A CB -0.651 18.324 19.000 -0.041 0.000 0.818 212 A HN 0.414 nan 8.150 nan 0.000 0.445 213 A N -0.826 121.977 122.820 -0.028 0.000 1.929 213 A HA 0.093 4.416 4.320 0.004 0.000 0.216 213 A C 2.053 179.716 177.584 0.131 0.000 1.176 213 A CA 1.455 53.519 52.037 0.045 0.000 0.628 213 A CB -0.518 18.508 19.000 0.043 0.000 0.816 213 A HN 0.694 nan 8.150 nan 0.000 0.444 214 L N 0.025 121.297 121.223 0.083 0.000 2.191 214 L HA -0.048 4.294 4.340 0.004 0.000 0.212 214 L C 2.062 178.914 176.870 -0.029 0.000 1.103 214 L CA 2.185 57.002 54.840 -0.039 0.000 0.769 214 L CB -0.465 41.595 42.059 0.002 0.000 0.908 214 L HN 0.415 nan 8.230 nan 0.000 0.438 215 K N -0.253 120.152 120.400 0.008 0.000 2.362 215 K HA -0.008 4.314 4.320 0.004 0.000 0.200 215 K C 0.865 177.474 176.600 0.016 0.000 1.046 215 K CA 0.547 56.839 56.287 0.010 0.000 0.952 215 K CB -0.355 32.152 32.500 0.011 0.000 0.753 215 K HN 0.469 nan 8.250 nan 0.000 0.466 216 G N 1.605 110.426 108.800 0.036 0.000 2.406 216 G HA2 0.082 4.045 3.960 0.004 0.000 0.251 216 G HA3 0.082 4.045 3.960 0.004 0.000 0.251 216 G C -1.834 173.092 174.900 0.043 0.000 1.271 216 G CA -1.172 43.953 45.100 0.042 0.000 0.859 216 G HN 0.091 nan 8.290 nan 0.000 0.540 217 P HA -0.054 nan 4.420 nan 0.000 0.234 217 P C 1.288 178.606 177.300 0.030 0.000 1.167 217 P CA 0.598 63.711 63.100 0.021 0.000 0.763 217 P CB 0.282 31.991 31.700 0.015 0.000 0.835 218 L N -2.106 119.144 121.223 0.045 0.000 2.592 218 L HA 0.093 4.436 4.340 0.004 0.000 0.227 218 L C 2.079 179.003 176.870 0.091 0.000 1.127 218 L CA 0.375 55.242 54.840 0.046 0.000 0.884 218 L CB -0.536 41.540 42.059 0.028 0.000 1.065 218 L HN 0.106 nan 8.230 nan 0.000 0.457 219 H N -0.490 118.559 119.070 -0.034 0.000 1.920 219 H HA 0.267 4.826 4.556 0.004 0.000 0.186 219 H C 1.036 176.299 175.328 -0.108 0.000 0.924 219 H CA 0.427 56.442 56.048 -0.055 0.000 1.039 219 H CB -0.106 29.648 29.762 -0.012 0.000 1.126 219 H HN 0.036 nan 8.280 nan 0.000 0.379 220 G N -1.100 107.631 108.800 -0.115 0.000 2.667 220 G HA2 0.374 4.337 3.960 0.004 0.000 0.250 220 G HA3 0.374 4.337 3.960 0.004 0.000 0.250 220 G C 0.861 175.715 174.900 -0.077 0.000 1.212 220 G CA 0.290 45.294 45.100 -0.161 0.000 0.874 220 G HN 1.094 nan 8.290 nan 0.000 0.561 221 G N -1.265 107.499 108.800 -0.061 0.000 2.195 221 G HA2 0.011 3.973 3.960 0.004 0.000 0.246 221 G HA3 0.011 3.973 3.960 0.004 0.000 0.246 221 G C 1.376 176.275 174.900 -0.002 0.000 0.984 221 G CA 1.197 46.291 45.100 -0.010 0.000 0.633 221 G HN 1.648 nan 8.290 nan 0.000 0.525 222 A N 0.575 123.372 122.820 -0.038 0.000 1.873 222 A HA 0.452 4.775 4.320 0.004 0.000 0.215 222 A C 2.829 180.414 177.584 0.002 0.000 1.186 222 A CA 2.773 54.793 52.037 -0.029 0.000 0.616 222 A CB -0.899 18.062 19.000 -0.066 0.000 0.823 222 A HN 1.759 nan 8.150 nan 0.000 0.442 223 A N -0.250 122.590 122.820 0.033 0.000 1.933 223 A HA -0.116 4.206 4.320 0.004 0.000 0.218 223 A C 1.855 179.590 177.584 0.252 0.000 1.175 223 A CA 1.903 53.992 52.037 0.086 0.000 0.628 223 A CB -0.477 18.582 19.000 0.099 0.000 0.814 223 A HN 0.530 nan 8.150 nan 0.000 0.444 224 E N 0.136 120.500 120.200 0.273 0.000 2.058 224 E HA -0.167 4.185 4.350 0.004 0.000 0.194 224 E C 2.055 178.704 176.600 0.083 0.000 0.997 224 E CA 1.489 58.000 56.400 0.184 0.000 0.801 224 E CB -0.136 29.595 29.700 0.051 0.000 0.746 224 E HN 0.525 nan 8.360 nan 0.000 0.450 225 E N 0.063 120.280 120.200 0.028 0.000 2.150 225 E HA -0.088 4.264 4.350 0.004 0.000 0.193 225 E C 1.996 178.537 176.600 -0.099 0.000 0.985 225 E CA 1.017 57.404 56.400 -0.021 0.000 0.814 225 E CB -0.250 29.448 29.700 -0.005 0.000 0.752 225 E HN 0.269 nan 8.360 nan 0.000 0.466 226 A N 0.692 123.437 122.820 -0.126 0.000 1.873 226 A HA -0.142 4.181 4.320 0.004 0.000 0.215 226 A C 2.058 179.192 177.584 -0.750 0.000 1.186 226 A CA 1.016 52.856 52.037 -0.329 0.000 0.616 226 A CB -0.787 18.072 19.000 -0.235 0.000 0.823 226 A HN 0.258 nan 8.150 nan 0.000 0.442 227 F N 0.617 120.217 119.950 -0.583 0.000 2.216 227 F HA -0.075 4.454 4.527 0.004 0.000 0.300 227 F C 2.013 177.491 175.800 -0.538 0.000 1.085 227 F CA 1.805 59.456 58.000 -0.582 0.000 1.326 227 F CB -0.087 38.872 39.000 -0.068 0.000 1.027 227 F HN 0.113 nan 8.300 nan 0.000 0.497 228 K N -0.191 120.027 120.400 -0.303 0.000 2.283 228 K HA -0.173 4.150 4.320 0.004 0.000 0.202 228 K C 2.044 178.420 176.600 -0.374 0.000 1.048 228 K CA 1.167 57.287 56.287 -0.279 0.000 0.948 228 K CB -0.117 32.316 32.500 -0.112 0.000 0.742 228 K HN 0.438 nan 8.250 nan 0.000 0.458 229 Q N -0.283 119.205 119.800 -0.520 0.000 2.050 229 Q HA -0.142 4.201 4.340 0.004 0.000 0.202 229 Q C 1.839 177.475 176.000 -0.607 0.000 0.980 229 Q CA 1.745 57.217 55.803 -0.553 0.000 0.840 229 Q CB -0.146 28.238 28.738 -0.589 0.000 0.898 229 Q HN 0.369 nan 8.270 nan 0.000 0.424 230 F N -0.303 119.318 119.950 -0.548 0.000 2.134 230 F HA -0.215 4.314 4.527 0.004 0.000 0.299 230 F C 2.357 177.939 175.800 -0.365 0.000 1.097 230 F CA 0.239 57.940 58.000 -0.498 0.000 1.264 230 F CB -0.317 38.349 39.000 -0.558 0.000 1.001 230 F HN -0.087 nan 8.300 nan 0.000 0.479 231 V N 0.443 120.134 119.914 -0.371 0.000 2.287 231 V HA -0.323 3.799 4.120 0.004 0.000 0.248 231 V C 2.327 178.359 176.094 -0.103 0.000 1.053 231 V CA 2.315 64.504 62.300 -0.185 0.000 1.027 231 V CB -0.601 31.038 31.823 -0.306 0.000 0.646 231 V HN 0.385 nan 8.190 nan 0.000 0.447 232 E N -0.004 120.088 120.200 -0.180 0.000 2.051 232 E HA -0.213 4.139 4.350 0.004 0.000 0.192 232 E C 2.211 178.720 176.600 -0.152 0.000 0.991 232 E CA 1.598 57.926 56.400 -0.119 0.000 0.799 232 E CB -0.191 29.461 29.700 -0.080 0.000 0.748 232 E HN 0.606 nan 8.360 nan 0.000 0.449 233 I N -0.050 120.312 120.570 -0.347 0.000 2.208 233 I HA -0.241 3.932 4.170 0.004 0.000 0.245 233 I C 2.161 178.218 176.117 -0.099 0.000 1.097 233 I CA 1.372 62.491 61.300 -0.301 0.000 1.363 233 I CB -0.435 37.325 38.000 -0.399 0.000 1.051 233 I HN 0.566 nan 8.210 nan 0.000 0.413 234 G N -0.209 108.547 108.800 -0.072 0.000 2.458 234 G HA2 -0.319 3.643 3.960 0.004 0.000 0.237 234 G HA3 -0.319 3.643 3.960 0.004 0.000 0.237 234 G C 0.569 175.417 174.900 -0.085 0.000 1.113 234 G CA 0.341 45.415 45.100 -0.044 0.000 0.655 234 G HN 0.474 nan 8.290 nan 0.000 0.513 235 S N -1.955 113.704 115.700 -0.069 0.000 2.547 235 S HA 0.516 4.989 4.470 0.004 0.000 0.270 235 S C 1.148 175.719 174.600 -0.047 0.000 1.150 235 S CA 0.258 58.415 58.200 -0.072 0.000 0.850 235 S CB 1.750 64.924 63.200 -0.043 0.000 1.118 235 S HN 0.967 nan 8.310 nan 0.000 0.461 236 V N 3.301 123.183 119.914 -0.053 0.000 2.407 236 V HA -0.110 4.012 4.120 0.004 0.000 0.248 236 V C 2.061 178.156 176.094 0.002 0.000 1.055 236 V CA 2.080 64.361 62.300 -0.033 0.000 1.049 236 V CB -0.925 30.875 31.823 -0.038 0.000 0.662 236 V HN 0.830 nan 8.190 nan 0.000 0.455 237 E N 0.515 120.717 120.200 0.004 0.000 2.209 237 E HA -0.175 4.177 4.350 0.004 0.000 0.196 237 E C 2.063 178.692 176.600 0.048 0.000 0.993 237 E CA 0.990 57.404 56.400 0.023 0.000 0.819 237 E CB -0.365 29.345 29.700 0.017 0.000 0.745 237 E HN 0.522 nan 8.360 nan 0.000 0.477 238 N N -0.465 118.267 118.700 0.053 0.000 2.412 238 N HA 0.076 4.818 4.740 0.004 0.000 0.184 238 N C 1.306 176.915 175.510 0.165 0.000 1.101 238 N CA 0.665 53.773 53.050 0.098 0.000 0.881 238 N CB 0.233 38.768 38.487 0.080 0.000 0.969 238 N HN 0.158 nan 8.380 nan 0.000 0.459 239 A N 0.810 123.709 122.820 0.133 0.000 1.908 239 A HA -0.167 4.155 4.320 0.004 0.000 0.218 239 A C 1.793 179.564 177.584 0.311 0.000 1.181 239 A CA 1.796 53.953 52.037 0.200 0.000 0.627 239 A CB -0.495 18.572 19.000 0.112 0.000 0.818 239 A HN 0.254 nan 8.150 nan 0.000 0.445 240 D N -0.799 119.726 120.400 0.208 0.000 2.123 240 D HA -0.062 4.580 4.640 0.004 0.000 0.200 240 D C 2.088 178.534 176.300 0.244 0.000 0.976 240 D CA 1.179 55.300 54.000 0.201 0.000 0.831 240 D CB -0.004 40.863 40.800 0.112 0.000 0.974 240 D HN 0.383 nan 8.370 nan 0.000 0.469 241 K N -0.288 120.237 120.400 0.208 0.000 2.001 241 K HA -0.141 4.181 4.320 0.004 0.000 0.208 241 K C 1.974 178.702 176.600 0.212 0.000 1.048 241 K CA 0.837 57.228 56.287 0.173 0.000 0.932 241 K CB -0.305 32.277 32.500 0.138 0.000 0.715 241 K HN 0.248 nan 8.250 nan 0.000 0.437 242 W N 1.163 122.533 121.300 0.116 0.000 2.318 242 W HA -0.283 4.379 4.660 0.004 0.000 0.313 242 W C 1.900 178.506 176.519 0.145 0.000 1.221 242 W CA 1.683 59.098 57.345 0.117 0.000 1.266 242 W CB -0.571 28.969 29.460 0.133 0.000 1.150 242 W HN 0.056 nan 8.180 nan 0.000 0.496 243 F N 1.377 121.482 119.950 0.259 0.000 2.269 243 F HA -0.156 4.373 4.527 0.004 0.000 0.301 243 F C 2.255 177.989 175.800 -0.109 0.000 1.082 243 F CA 2.199 60.235 58.000 0.059 0.000 1.360 243 F CB -0.448 38.708 39.000 0.260 0.000 1.041 243 F HN -0.051 nan 8.300 nan 0.000 0.512 244 E N 1.053 121.285 120.200 0.053 0.000 2.028 244 E HA -0.230 4.123 4.350 0.004 0.000 0.190 244 E C 1.887 178.376 176.600 -0.184 0.000 0.984 244 E CA 1.852 58.225 56.400 -0.045 0.000 0.800 244 E CB -0.370 29.356 29.700 0.043 0.000 0.758 244 E HN 0.651 nan 8.360 nan 0.000 0.448 245 E N -1.019 119.071 120.200 -0.184 0.000 2.489 245 E HA 0.014 4.366 4.350 0.004 0.000 0.193 245 E C 1.421 177.847 176.600 -0.290 0.000 1.057 245 E CA 0.309 56.596 56.400 -0.187 0.000 0.866 245 E CB 0.308 29.942 29.700 -0.109 0.000 0.916 245 E HN -0.049 nan 8.360 nan 0.000 0.500 246 K N -0.102 120.004 120.400 -0.490 0.000 2.325 246 K HA 0.194 4.516 4.320 0.004 0.000 0.203 246 K C 1.587 177.868 176.600 -0.531 0.000 1.128 246 K CA 0.289 56.221 56.287 -0.592 0.000 0.931 246 K CB 0.195 32.022 32.500 -1.123 0.000 1.125 246 K HN 0.126 nan 8.250 nan 0.000 0.487 247 I N 1.077 121.249 120.570 -0.664 0.000 2.522 247 I HA 0.000 4.173 4.170 0.004 0.000 0.240 247 I C 2.249 178.107 176.117 -0.432 0.000 1.078 247 I CA 0.736 61.690 61.300 -0.577 0.000 1.422 247 I CB -0.249 37.195 38.000 -0.926 0.000 1.188 247 I HN -0.062 nan 8.210 nan 0.000 0.442 248 I N 0.853 121.142 120.570 -0.468 0.000 2.163 248 I HA -0.255 3.917 4.170 0.004 0.000 0.240 248 I C 2.036 178.031 176.117 -0.203 0.000 1.081 248 I CA 1.454 62.571 61.300 -0.304 0.000 1.353 248 I CB -0.373 37.493 38.000 -0.223 0.000 1.054 248 I HN 0.246 nan 8.210 nan 0.000 0.407 249 K N 1.160 121.452 120.400 -0.181 0.000 2.444 249 K HA 0.184 4.506 4.320 0.004 0.000 0.193 249 K C 1.036 177.552 176.600 -0.139 0.000 1.024 249 K CA 0.221 56.427 56.287 -0.134 0.000 1.077 249 K CB -0.076 32.362 32.500 -0.104 0.000 0.833 249 K HN 0.223 nan 8.250 nan 0.000 0.517 250 G N 1.868 110.558 108.800 -0.183 0.000 2.504 250 G HA2 0.191 4.153 3.960 0.004 0.000 0.257 250 G HA3 0.191 4.153 3.960 0.004 0.000 0.257 250 G C 0.282 175.106 174.900 -0.126 0.000 1.451 250 G CA 0.127 45.128 45.100 -0.165 0.000 1.059 250 G HN 0.350 nan 8.290 nan 0.000 0.550 251 K N -2.468 117.869 120.400 -0.105 0.000 2.864 251 K HA 0.175 4.497 4.320 0.004 0.000 0.192 251 K C 0.772 177.340 176.600 -0.053 0.000 1.576 251 K CA 0.708 56.952 56.287 -0.071 0.000 1.283 251 K CB -0.102 32.365 32.500 -0.054 0.000 1.778 251 K HN 0.528 nan 8.250 nan 0.000 0.611 252 S N 1.055 116.722 115.700 -0.054 0.000 2.545 252 S HA 0.433 4.906 4.470 0.004 0.000 0.275 252 S C -0.067 174.505 174.600 -0.046 0.000 1.299 252 S CA -0.837 57.341 58.200 -0.036 0.000 1.048 252 S CB 1.324 64.510 63.200 -0.024 0.000 0.938 252 S HN 0.357 nan 8.310 nan 0.000 0.496 253 R N 0.607 121.095 120.500 -0.019 0.000 2.843 253 R HA 0.583 4.926 4.340 0.004 0.000 0.232 253 R C -0.386 175.932 176.300 0.030 0.000 1.305 253 R CA -1.019 55.069 56.100 -0.018 0.000 1.096 253 R CB 0.401 30.696 30.300 -0.008 0.000 1.455 253 R HN 0.702 nan 8.270 nan 0.000 0.520 254 L N -0.472 120.786 121.223 0.057 0.000 2.476 254 L HA 0.385 4.727 4.340 0.004 0.000 0.255 254 L C -0.022 176.986 176.870 0.231 0.000 1.218 254 L CA 0.022 54.998 54.840 0.227 0.000 0.819 254 L CB 0.073 42.338 42.059 0.344 0.000 1.119 254 L HN 0.273 nan 8.230 nan 0.000 0.485 255 M N 0.367 120.146 119.600 0.298 0.000 2.578 255 M HA 0.550 5.033 4.480 0.004 0.000 0.321 255 M C 0.911 177.358 176.300 0.245 0.000 1.182 255 M CA 0.065 55.482 55.300 0.194 0.000 0.965 255 M CB 0.884 33.531 32.600 0.078 0.000 1.694 255 M HN 0.942 nan 8.290 nan 0.000 0.461 256 G N 1.595 110.462 108.800 0.111 0.000 2.141 256 G HA2 -0.202 3.760 3.960 0.004 0.000 0.231 256 G HA3 -0.202 3.760 3.960 0.004 0.000 0.231 256 G C -0.602 174.105 174.900 -0.323 0.000 0.984 256 G CA -0.436 44.663 45.100 -0.002 0.000 0.660 256 G HN 0.530 nan 8.290 nan 0.000 0.525 257 F N 0.700 120.593 119.950 -0.095 0.000 2.469 257 F HA 0.693 5.222 4.527 0.004 0.000 0.332 257 F C 0.977 176.595 175.800 -0.303 0.000 1.103 257 F CA -0.016 57.828 58.000 -0.259 0.000 0.979 257 F CB 2.037 40.853 39.000 -0.307 0.000 1.137 257 F HN 0.216 nan 8.300 nan 0.000 0.463 258 G N 0.154 108.698 108.800 -0.426 0.000 2.820 258 G HA2 0.525 4.488 3.960 0.004 0.000 0.291 258 G HA3 0.525 4.488 3.960 0.004 0.000 0.291 258 G C -0.636 173.820 174.900 -0.738 0.000 1.323 258 G CA -0.434 44.326 45.100 -0.567 0.000 1.055 258 G HN 0.876 nan 8.290 nan 0.000 0.520 259 H N -3.651 115.187 119.070 -0.387 0.000 3.723 259 H HA 0.202 4.760 4.556 0.004 0.000 0.254 259 H C 1.512 176.912 175.328 0.120 0.000 1.097 259 H CA 0.025 56.006 56.048 -0.113 0.000 1.170 259 H CB 0.030 29.752 29.762 -0.067 0.000 1.378 259 H HN 0.436 nan 8.280 nan 0.000 0.834 260 R N 1.348 121.678 120.500 -0.283 0.000 2.080 260 R HA 0.103 4.445 4.340 0.004 0.000 0.222 260 R C 0.871 177.181 176.300 0.017 0.000 1.107 260 R CA 1.462 57.485 56.100 -0.128 0.000 0.980 260 R CB 0.221 30.365 30.300 -0.261 0.000 0.879 260 R HN 0.193 nan 8.270 nan 0.000 0.439 261 V N -0.143 119.800 119.914 0.049 0.000 2.331 261 V HA -0.018 4.105 4.120 0.004 0.000 0.242 261 V C 0.542 176.485 176.094 -0.251 0.000 1.034 261 V CA 1.027 63.239 62.300 -0.145 0.000 1.027 261 V CB -0.320 31.368 31.823 -0.225 0.000 0.667 261 V HN 0.126 nan 8.190 nan 0.000 0.457 262 Y N 0.263 120.654 120.300 0.150 0.000 2.387 262 Y HA 0.309 4.861 4.550 0.003 0.000 0.330 262 Y C 1.385 177.352 175.900 0.111 0.000 1.133 262 Y CA -0.482 57.621 58.100 0.004 0.000 1.152 262 Y CB 1.264 39.542 38.460 -0.303 0.000 1.215 262 Y HN -0.070 nan 8.280 nan 0.000 0.466 263 K N -0.259 120.279 120.400 0.231 0.000 2.155 263 K HA -0.080 4.242 4.320 0.004 0.000 0.203 263 K C 0.319 177.063 176.600 0.240 0.000 1.052 263 K CA 2.064 58.475 56.287 0.207 0.000 0.948 263 K CB 0.089 32.674 32.500 0.142 0.000 0.728 263 K HN 0.827 nan 8.250 nan 0.000 0.448 264 T N -1.913 112.756 114.554 0.191 0.000 3.176 264 T HA 0.153 4.505 4.350 0.004 0.000 0.259 264 T C -0.938 173.884 174.700 0.204 0.000 0.978 264 T CA -0.020 62.207 62.100 0.211 0.000 1.050 264 T CB 0.253 69.214 68.868 0.156 0.000 1.136 264 T HN 0.148 nan 8.240 nan 0.000 0.465 265 Y N 1.233 121.373 120.300 -0.267 0.000 2.474 265 Y HA 0.374 4.927 4.550 0.004 0.000 0.326 265 Y C -1.821 173.601 175.900 -0.797 0.000 1.160 265 Y CA -1.682 56.147 58.100 -0.452 0.000 1.056 265 Y CB 1.493 39.843 38.460 -0.184 0.000 1.330 265 Y HN -0.055 nan 8.280 nan 0.000 0.447 266 D N 6.751 126.532 120.400 -1.033 0.000 2.339 266 D HA 0.162 4.805 4.640 0.004 0.000 0.256 266 D C -1.736 174.263 176.300 -0.502 0.000 1.214 266 D CA -1.797 51.607 54.000 -0.993 0.000 0.877 266 D CB 1.832 42.367 40.800 -0.442 0.000 1.111 266 D HN 0.295 nan 8.370 nan 0.000 0.478 267 P HA -0.128 nan 4.420 nan 0.000 0.218 267 P C 1.117 178.325 177.300 -0.154 0.000 1.149 267 P CA 0.860 63.816 63.100 -0.240 0.000 0.817 267 P CB 0.479 32.032 31.700 -0.244 0.000 0.785 268 R N 0.178 120.577 120.500 -0.168 0.000 2.075 268 R HA -0.001 4.341 4.340 0.004 0.000 0.232 268 R C 2.594 178.900 176.300 0.011 0.000 1.126 268 R CA 1.438 57.464 56.100 -0.124 0.000 0.963 268 R CB -1.107 29.135 30.300 -0.096 0.000 0.858 268 R HN 0.130 nan 8.270 nan 0.000 0.435 269 A N 1.492 124.351 122.820 0.065 0.000 1.940 269 A HA -0.232 4.091 4.320 0.004 0.000 0.219 269 A C 2.063 179.801 177.584 0.258 0.000 1.176 269 A CA 1.608 53.763 52.037 0.195 0.000 0.631 269 A CB -0.326 18.699 19.000 0.041 0.000 0.814 269 A HN 0.172 nan 8.150 nan 0.000 0.446 270 K N -0.305 120.226 120.400 0.219 0.000 2.057 270 K HA -0.042 4.280 4.320 0.004 0.000 0.207 270 K C 1.670 178.300 176.600 0.049 0.000 1.049 270 K CA 1.598 58.014 56.287 0.216 0.000 0.931 270 K CB -0.304 32.273 32.500 0.128 0.000 0.714 270 K HN 0.551 nan 8.250 nan 0.000 0.440 271 I N -0.488 120.060 120.570 -0.038 0.000 2.286 271 I HA -0.195 3.977 4.170 0.004 0.000 0.245 271 I C 1.701 177.741 176.117 -0.128 0.000 1.104 271 I CA 0.921 62.136 61.300 -0.141 0.000 1.397 271 I CB -0.224 37.623 38.000 -0.255 0.000 1.072 271 I HN 0.103 nan 8.210 nan 0.000 0.417 272 F N 1.414 121.323 119.950 -0.070 0.000 2.120 272 F HA -0.309 4.220 4.527 0.004 0.000 0.300 272 F C 2.658 178.431 175.800 -0.044 0.000 1.095 272 F CA 1.667 59.632 58.000 -0.058 0.000 1.249 272 F CB -0.272 38.697 39.000 -0.052 0.000 0.995 272 F HN -0.033 nan 8.300 nan 0.000 0.480 273 K N 0.313 120.771 120.400 0.096 0.000 2.026 273 K HA -0.207 4.116 4.320 0.004 0.000 0.208 273 K C 2.157 178.669 176.600 -0.147 0.000 1.048 273 K CA 1.982 58.115 56.287 -0.256 0.000 0.929 273 K CB -0.371 31.889 32.500 -0.401 0.000 0.713 273 K HN 0.357 nan 8.250 nan 0.000 0.439 274 T N -0.372 114.121 114.554 -0.102 0.000 2.788 274 T HA -0.124 4.229 4.350 0.004 0.000 0.268 274 T C 2.018 176.627 174.700 -0.152 0.000 1.044 274 T CA 1.210 63.232 62.100 -0.129 0.000 1.139 274 T CB -0.401 68.395 68.868 -0.119 0.000 0.867 274 T HN 0.181 nan 8.240 nan 0.000 0.454 275 L N 1.158 122.322 121.223 -0.098 0.000 2.017 275 L HA 0.030 4.373 4.340 0.004 0.000 0.208 275 L C 3.411 180.283 176.870 0.002 0.000 1.073 275 L CA 1.297 56.096 54.840 -0.068 0.000 0.745 275 L CB -0.954 41.127 42.059 0.036 0.000 0.894 275 L HN 0.382 nan 8.230 nan 0.000 0.432 276 A N 0.222 123.077 122.820 0.058 0.000 1.873 276 A HA -0.304 4.018 4.320 0.004 0.000 0.218 276 A C 2.402 179.817 177.584 -0.283 0.000 1.193 276 A CA 2.282 54.360 52.037 0.068 0.000 0.629 276 A CB -0.617 18.492 19.000 0.181 0.000 0.826 276 A HN 0.339 nan 8.150 nan 0.000 0.447 277 K N -0.515 119.499 120.400 -0.644 0.000 2.103 277 K HA -0.171 4.151 4.320 0.004 0.000 0.207 277 K C 2.359 178.686 176.600 -0.456 0.000 1.048 277 K CA 1.625 57.329 56.287 -0.972 0.000 0.930 277 K CB -0.221 31.906 32.500 -0.622 0.000 0.716 277 K HN 0.460 nan 8.250 nan 0.000 0.444 278 S N -0.334 115.172 115.700 -0.323 0.000 2.368 278 S HA -0.096 4.376 4.470 0.004 0.000 0.224 278 S C 1.696 176.133 174.600 -0.271 0.000 1.029 278 S CA 0.988 59.008 58.200 -0.302 0.000 0.988 278 S CB -0.319 62.655 63.200 -0.377 0.000 0.838 278 S HN 0.394 nan 8.310 nan 0.000 0.462 279 F N 1.581 121.457 119.950 -0.124 0.000 2.234 279 F HA 0.085 4.615 4.527 0.004 0.000 0.299 279 F C 2.557 178.317 175.800 -0.067 0.000 1.087 279 F CA 0.591 58.548 58.000 -0.071 0.000 1.340 279 F CB -0.361 38.623 39.000 -0.026 0.000 1.031 279 F HN 0.289 nan 8.300 nan 0.000 0.500 280 A N 0.617 123.460 122.820 0.038 0.000 1.933 280 A HA -0.214 4.109 4.320 0.004 0.000 0.218 280 A C 1.607 179.200 177.584 0.016 0.000 1.175 280 A CA 1.589 53.636 52.037 0.016 0.000 0.628 280 A CB -0.901 18.020 19.000 -0.131 0.000 0.814 280 A HN 0.548 nan 8.150 nan 0.000 0.444 281 E N -1.092 119.088 120.200 -0.034 0.000 2.330 281 E HA 0.132 4.485 4.350 0.004 0.000 0.210 281 E C 0.141 176.739 176.600 -0.005 0.000 1.256 281 E CA -0.019 56.370 56.400 -0.020 0.000 1.346 281 E CB 0.147 29.820 29.700 -0.046 0.000 1.308 281 E HN 0.323 nan 8.360 nan 0.000 0.441 282 K N 0.255 120.673 120.400 0.030 0.000 2.611 282 K HA 0.127 4.450 4.320 0.004 0.000 0.209 282 K C -0.246 176.387 176.600 0.056 0.000 1.658 282 K CA -0.045 56.266 56.287 0.041 0.000 1.080 282 K CB 0.802 33.339 32.500 0.062 0.000 1.430 282 K HN 0.109 nan 8.250 nan 0.000 0.596 283 N N 1.505 120.250 118.700 0.074 0.000 2.454 283 N HA 0.087 4.829 4.740 0.004 0.000 0.291 283 N C 0.165 175.723 175.510 0.080 0.000 1.079 283 N CA 0.089 53.181 53.050 0.069 0.000 0.893 283 N CB 1.857 40.386 38.487 0.070 0.000 1.512 283 N HN -0.204 nan 8.380 nan 0.000 0.497 284 E N 1.965 122.200 120.200 0.059 0.000 2.110 284 E HA -0.106 4.247 4.350 0.004 0.000 0.193 284 E C 0.734 177.369 176.600 0.057 0.000 0.988 284 E CA 1.116 57.545 56.400 0.048 0.000 0.804 284 E CB 0.218 29.935 29.700 0.027 0.000 0.745 284 E HN 0.593 nan 8.360 nan 0.000 0.458 285 N N 0.544 119.305 118.700 0.100 0.000 2.216 285 N HA -0.091 4.652 4.740 0.004 0.000 0.183 285 N C 2.066 177.747 175.510 0.284 0.000 1.017 285 N CA 0.679 53.821 53.050 0.152 0.000 0.861 285 N CB -0.114 38.542 38.487 0.282 0.000 0.986 285 N HN 0.011 nan 8.380 nan 0.000 0.428 286 V N 1.872 121.996 119.914 0.352 0.000 2.427 286 V HA -0.171 3.951 4.120 0.004 0.000 0.248 286 V C 2.499 178.772 176.094 0.298 0.000 1.051 286 V CA 1.349 63.903 62.300 0.422 0.000 1.048 286 V CB -0.420 31.585 31.823 0.304 0.000 0.666 286 V HN 0.301 nan 8.190 nan 0.000 0.456 287 K N 0.524 121.035 120.400 0.185 0.000 2.097 287 K HA -0.258 4.065 4.320 0.004 0.000 0.206 287 K C 2.268 178.935 176.600 0.111 0.000 1.049 287 K CA 1.885 58.272 56.287 0.167 0.000 0.933 287 K CB -0.110 32.452 32.500 0.102 0.000 0.717 287 K HN 0.411 nan 8.250 nan 0.000 0.442 288 K N -0.223 120.167 120.400 -0.016 0.000 2.032 288 K HA -0.189 4.133 4.320 0.004 0.000 0.209 288 K C 1.891 178.354 176.600 -0.228 0.000 1.048 288 K CA 1.775 57.954 56.287 -0.179 0.000 0.927 288 K CB -0.239 32.048 32.500 -0.355 0.000 0.712 288 K HN 0.230 nan 8.250 nan 0.000 0.441 289 Y N -1.313 118.985 120.300 -0.003 0.000 2.263 289 Y HA -0.196 4.356 4.550 0.004 0.000 0.292 289 Y C 2.222 178.020 175.900 -0.169 0.000 1.130 289 Y CA 0.994 59.019 58.100 -0.125 0.000 1.179 289 Y CB -0.198 38.222 38.460 -0.066 0.000 0.998 289 Y HN 0.169 nan 8.280 nan 0.000 0.532 290 Y N 1.446 121.778 120.300 0.054 0.000 2.181 290 Y HA -0.249 4.303 4.550 0.004 0.000 0.288 290 Y C 2.003 177.893 175.900 -0.017 0.000 1.146 290 Y CA 1.744 59.867 58.100 0.040 0.000 1.164 290 Y CB -0.309 38.207 38.460 0.093 0.000 0.982 290 Y HN 0.156 nan 8.280 nan 0.000 0.515 291 E N -0.132 120.018 120.200 -0.084 0.000 2.107 291 E HA -0.149 4.204 4.350 0.004 0.000 0.191 291 E C 2.290 178.780 176.600 -0.183 0.000 0.982 291 E CA 1.246 57.555 56.400 -0.151 0.000 0.809 291 E CB -0.176 29.504 29.700 -0.033 0.000 0.756 291 E HN 0.514 nan 8.360 nan 0.000 0.459 292 I N 1.551 122.003 120.570 -0.196 0.000 2.118 292 I HA -0.335 3.837 4.170 0.004 0.000 0.241 292 I C 2.663 178.577 176.117 -0.337 0.000 1.070 292 I CA 1.240 62.408 61.300 -0.220 0.000 1.327 292 I CB -0.470 37.400 38.000 -0.217 0.000 1.034 292 I HN 0.087 nan 8.210 nan 0.000 0.405 293 A N 0.306 122.709 122.820 -0.695 0.000 1.892 293 A HA -0.272 4.050 4.320 0.004 0.000 0.218 293 A C 2.230 179.764 177.584 -0.084 0.000 1.188 293 A CA 1.991 53.509 52.037 -0.866 0.000 0.631 293 A CB -0.748 17.544 19.000 -1.181 0.000 0.822 293 A HN 0.475 nan 8.150 nan 0.000 0.447 294 E N -1.196 118.923 120.200 -0.136 0.000 2.070 294 E HA -0.268 4.084 4.350 0.004 0.000 0.197 294 E C 2.342 178.971 176.600 0.048 0.000 1.004 294 E CA 1.550 57.938 56.400 -0.021 0.000 0.805 294 E CB -0.128 29.438 29.700 -0.225 0.000 0.744 294 E HN 0.485 nan 8.360 nan 0.000 0.451 295 R N 0.910 121.410 120.500 -0.001 0.000 2.075 295 R HA -0.093 4.250 4.340 0.004 0.000 0.232 295 R C 2.080 178.411 176.300 0.052 0.000 1.126 295 R CA 1.032 57.141 56.100 0.014 0.000 0.963 295 R CB -0.357 29.942 30.300 -0.001 0.000 0.858 295 R HN 0.115 nan 8.270 nan 0.000 0.435 296 I N 1.181 121.848 120.570 0.161 0.000 2.361 296 I HA -0.200 3.973 4.170 0.004 0.000 0.251 296 I C 2.200 178.508 176.117 0.318 0.000 1.133 296 I CA 1.364 62.850 61.300 0.309 0.000 1.413 296 I CB -1.177 37.203 38.000 0.632 0.000 1.073 296 I HN 0.427 nan 8.210 nan 0.000 0.424 297 E N 1.028 121.421 120.200 0.322 0.000 2.031 297 E HA -0.292 4.060 4.350 0.004 0.000 0.193 297 E C 2.152 178.840 176.600 0.146 0.000 0.994 297 E CA 1.547 58.080 56.400 0.222 0.000 0.800 297 E CB 0.121 29.948 29.700 0.212 0.000 0.752 297 E HN 0.162 nan 8.360 nan 0.000 0.447 298 K N 0.814 121.261 120.400 0.079 0.000 2.009 298 K HA -0.147 4.176 4.320 0.004 0.000 0.210 298 K C 2.145 178.697 176.600 -0.080 0.000 1.049 298 K CA 1.343 57.639 56.287 0.015 0.000 0.929 298 K CB -0.558 31.940 32.500 -0.003 0.000 0.714 298 K HN 0.124 nan 8.250 nan 0.000 0.440 299 L N -0.701 120.386 121.223 -0.226 0.000 2.012 299 L HA -0.139 4.203 4.340 0.004 0.000 0.210 299 L C 2.476 179.112 176.870 -0.392 0.000 1.073 299 L CA 1.669 56.184 54.840 -0.542 0.000 0.748 299 L CB -0.942 40.366 42.059 -1.252 0.000 0.891 299 L HN 0.452 nan 8.230 nan 0.000 0.431 300 G N -0.830 107.827 108.800 -0.238 0.000 2.421 300 G HA2 -0.116 3.847 3.960 0.004 0.000 0.217 300 G HA3 -0.116 3.847 3.960 0.004 0.000 0.217 300 G C 1.551 176.427 174.900 -0.040 0.000 1.143 300 G CA 0.725 45.753 45.100 -0.120 0.000 0.784 300 G HN 0.201 nan 8.290 nan 0.000 0.541 301 V N 0.793 120.702 119.914 -0.009 0.000 2.535 301 V HA -0.056 4.067 4.120 0.004 0.000 0.246 301 V C 2.454 178.589 176.094 0.068 0.000 1.045 301 V CA 1.648 63.993 62.300 0.075 0.000 1.058 301 V CB -0.163 31.745 31.823 0.141 0.000 0.689 301 V HN 0.194 nan 8.190 nan 0.000 0.461 302 D N 0.936 121.351 120.400 0.026 0.000 2.077 302 D HA -0.150 4.493 4.640 0.004 0.000 0.193 302 D C 2.303 178.587 176.300 -0.026 0.000 0.989 302 D CA 2.303 56.299 54.000 -0.007 0.000 0.831 302 D CB -0.533 40.245 40.800 -0.036 0.000 0.979 302 D HN 0.568 nan 8.370 nan 0.000 0.449 303 T N -2.465 112.078 114.554 -0.017 0.000 3.163 303 T HA -0.017 4.335 4.350 0.004 0.000 0.260 303 T C 1.111 175.566 174.700 -0.409 0.000 1.156 303 T CA 0.385 62.396 62.100 -0.148 0.000 1.072 303 T CB -0.464 68.375 68.868 -0.049 0.000 0.937 303 T HN 0.020 nan 8.240 nan 0.000 0.528 304 F N 0.977 120.870 119.950 -0.095 0.000 2.798 304 F HA 0.510 5.039 4.527 0.004 0.000 0.328 304 F C 1.333 176.942 175.800 -0.318 0.000 1.098 304 F CA -0.197 57.710 58.000 -0.154 0.000 1.172 304 F CB 0.743 39.669 39.000 -0.123 0.000 1.072 304 F HN 0.449 nan 8.300 nan 0.000 0.555 305 G N 1.075 109.801 108.800 -0.123 0.000 2.767 305 G HA2 -0.174 3.788 3.960 0.004 0.000 0.686 305 G HA3 -0.174 3.788 3.960 0.004 0.000 0.686 305 G C 0.620 175.509 174.900 -0.018 0.000 1.213 305 G CA -0.004 44.973 45.100 -0.205 0.000 0.803 305 G HN 0.415 nan 8.290 nan 0.000 0.603 306 S N 0.826 116.558 115.700 0.053 0.000 2.458 306 S HA 0.079 4.552 4.470 0.004 0.000 0.223 306 S C 1.939 176.661 174.600 0.204 0.000 1.019 306 S CA 1.320 59.608 58.200 0.147 0.000 0.937 306 S CB 0.047 63.323 63.200 0.128 0.000 0.788 306 S HN 0.835 nan 8.310 nan 0.000 0.511 307 K N 0.430 120.944 120.400 0.189 0.000 2.281 307 K HA -0.110 4.213 4.320 0.004 0.000 0.203 307 K C 1.653 178.486 176.600 0.388 0.000 1.046 307 K CA 1.534 57.978 56.287 0.262 0.000 0.938 307 K CB -0.106 32.546 32.500 0.253 0.000 0.737 307 K HN 0.693 nan 8.250 nan 0.000 0.458 308 H N -0.672 118.484 119.070 0.144 0.000 2.323 308 H HA 0.148 4.707 4.556 0.004 0.000 0.331 308 H C 1.011 176.455 175.328 0.194 0.000 1.214 308 H CA 0.305 56.438 56.048 0.143 0.000 1.824 308 H CB 0.116 29.937 29.762 0.098 0.000 1.526 308 H HN 0.065 nan 8.280 nan 0.000 0.625 309 I N -0.948 119.807 120.570 0.308 0.000 2.947 309 I HA 0.445 4.617 4.170 0.004 0.000 0.314 309 I C -1.223 175.021 176.117 0.212 0.000 1.028 309 I CA -1.121 60.260 61.300 0.134 0.000 1.077 309 I CB 1.777 39.768 38.000 -0.015 0.000 1.274 309 I HN 0.253 nan 8.210 nan 0.000 0.485 310 Y N -0.282 120.125 120.300 0.177 0.000 2.609 310 Y HA 0.714 5.266 4.550 0.004 0.000 0.336 310 Y C -3.120 172.743 175.900 -0.062 0.000 1.129 310 Y CA -2.880 55.240 58.100 0.034 0.000 1.040 310 Y CB 0.566 38.930 38.460 -0.160 0.000 1.310 310 Y HN 0.364 nan 8.280 nan 0.000 0.460 311 P HA 0.077 nan 4.420 nan 0.000 0.267 311 P C -0.958 176.268 177.300 -0.124 0.000 1.205 311 P CA 0.063 62.817 63.100 -0.578 0.000 0.765 311 P CB 0.978 32.301 31.700 -0.629 0.000 0.828 312 N N 0.927 119.560 118.700 -0.111 0.000 2.405 312 N HA 0.099 4.842 4.740 0.004 0.000 0.269 312 N C 1.314 176.865 175.510 0.070 0.000 1.249 312 N CA -0.426 52.685 53.050 0.102 0.000 0.974 312 N CB -1.138 37.401 38.487 0.088 0.000 1.204 312 N HN 0.353 nan 8.380 nan 0.000 0.565 313 T N -3.668 110.952 114.554 0.109 0.000 2.778 313 T HA -0.222 4.130 4.350 0.004 0.000 0.269 313 T C 0.785 175.437 174.700 -0.079 0.000 1.050 313 T CA 1.537 63.684 62.100 0.077 0.000 1.137 313 T CB -0.593 68.368 68.868 0.155 0.000 0.860 313 T HN 0.495 nan 8.240 nan 0.000 0.468 314 D N 0.095 120.487 120.400 -0.013 0.000 2.310 314 D HA -0.006 4.636 4.640 0.004 0.000 0.212 314 D C 1.508 177.747 176.300 -0.103 0.000 0.965 314 D CA 0.534 54.489 54.000 -0.075 0.000 0.879 314 D CB -0.327 40.453 40.800 -0.033 0.000 0.921 314 D HN 0.423 nan 8.370 nan 0.000 0.510 315 F N 0.074 119.875 119.950 -0.249 0.000 2.186 315 F HA -0.166 4.364 4.527 0.004 0.000 0.299 315 F C 1.529 177.141 175.800 -0.313 0.000 1.090 315 F CA 1.275 59.073 58.000 -0.337 0.000 1.307 315 F CB -0.046 38.606 39.000 -0.580 0.000 1.019 315 F HN -0.084 nan 8.300 nan 0.000 0.489 316 Y N -1.312 118.991 120.300 0.004 0.000 2.430 316 Y HA 0.053 4.605 4.550 0.004 0.000 0.248 316 Y C 2.498 178.214 175.900 -0.306 0.000 1.108 316 Y CA 0.349 58.424 58.100 -0.042 0.000 1.264 316 Y CB -0.216 38.329 38.460 0.142 0.000 1.172 316 Y HN 0.026 nan 8.280 nan 0.000 0.520 317 S N -0.459 114.880 115.700 -0.601 0.000 2.368 317 S HA -0.163 4.309 4.470 0.004 0.000 0.225 317 S C 2.312 176.137 174.600 -1.291 0.000 1.030 317 S CA 1.284 58.664 58.200 -1.367 0.000 0.999 317 S CB -1.140 61.080 63.200 -1.634 0.000 0.844 317 S HN 0.441 nan 8.310 nan 0.000 0.459 318 G N 1.778 110.061 108.800 -0.862 0.000 2.442 318 G HA2 -0.091 3.872 3.960 0.004 0.000 0.219 318 G HA3 -0.091 3.872 3.960 0.004 0.000 0.219 318 G C 1.405 175.877 174.900 -0.713 0.000 1.141 318 G CA 0.981 45.448 45.100 -1.054 0.000 0.763 318 G HN 0.574 nan 8.290 nan 0.000 0.554 319 I N 0.265 120.725 120.570 -0.184 0.000 2.252 319 I HA -0.140 4.032 4.170 0.004 0.000 0.245 319 I C 2.749 178.915 176.117 0.083 0.000 1.102 319 I CA 0.393 61.779 61.300 0.144 0.000 1.385 319 I CB -0.154 38.063 38.000 0.362 0.000 1.064 319 I HN 0.032 nan 8.210 nan 0.000 0.414 320 V N 0.777 120.661 119.914 -0.049 0.000 2.295 320 V HA -0.305 3.817 4.120 0.004 0.000 0.246 320 V C 2.245 178.359 176.094 0.034 0.000 1.049 320 V CA 2.054 64.368 62.300 0.022 0.000 1.024 320 V CB -0.769 31.096 31.823 0.071 0.000 0.648 320 V HN 0.317 nan 8.190 nan 0.000 0.447 321 F N -1.115 118.741 119.950 -0.157 0.000 2.102 321 F HA -0.262 4.268 4.527 0.004 0.000 0.298 321 F C 2.497 178.339 175.800 0.071 0.000 1.105 321 F CA 1.985 59.913 58.000 -0.119 0.000 1.239 321 F CB -0.537 38.096 39.000 -0.612 0.000 0.991 321 F HN 0.191 nan 8.300 nan 0.000 0.474 322 Y N 1.336 121.640 120.300 0.007 0.000 2.128 322 Y HA -0.291 4.262 4.550 0.004 0.000 0.284 322 Y C 2.355 178.225 175.900 -0.049 0.000 1.154 322 Y CA 1.172 59.276 58.100 0.006 0.000 1.149 322 Y CB -0.783 37.583 38.460 -0.157 0.000 0.976 322 Y HN -0.016 nan 8.280 nan 0.000 0.505 323 A N 0.005 122.727 122.820 -0.163 0.000 2.019 323 A HA -0.125 4.197 4.320 0.004 0.000 0.219 323 A C 2.181 179.344 177.584 -0.701 0.000 1.164 323 A CA 1.659 53.388 52.037 -0.514 0.000 0.644 323 A CB -1.056 17.535 19.000 -0.682 0.000 0.805 323 A HN 0.574 nan 8.150 nan 0.000 0.449 324 L N -1.828 119.142 121.223 -0.423 0.000 2.492 324 L HA 0.152 4.494 4.340 0.004 0.000 0.223 324 L C 1.734 178.273 176.870 -0.552 0.000 1.132 324 L CA 0.692 55.339 54.840 -0.322 0.000 0.850 324 L CB 0.005 42.165 42.059 0.168 0.000 0.966 324 L HN 0.595 nan 8.230 nan 0.000 0.454 325 G N -1.003 107.493 108.800 -0.506 0.000 2.184 325 G HA2 -0.240 3.723 3.960 0.004 0.000 0.206 325 G HA3 -0.240 3.723 3.960 0.004 0.000 0.206 325 G C 0.056 174.744 174.900 -0.354 0.000 0.995 325 G CA -0.706 43.984 45.100 -0.683 0.000 0.651 325 G HN 0.111 nan 8.290 nan 0.000 0.511 326 F N 3.147 123.111 119.950 0.024 0.000 2.410 326 F HA 0.489 5.019 4.527 0.004 0.000 0.348 326 F C -0.907 174.920 175.800 0.046 0.000 1.106 326 F CA -1.911 56.135 58.000 0.078 0.000 1.163 326 F CB 1.200 40.274 39.000 0.123 0.000 1.129 326 F HN -0.102 nan 8.300 nan 0.000 0.516 327 P HA 0.125 nan 4.420 nan 0.000 0.272 327 P C 0.932 177.920 177.300 -0.520 0.000 1.240 327 P CA -0.116 62.852 63.100 -0.221 0.000 0.791 327 P CB 1.156 32.565 31.700 -0.485 0.000 0.978 328 I N 0.488 120.667 120.570 -0.652 0.000 2.264 328 I HA -0.292 3.880 4.170 0.004 0.000 0.248 328 I C 2.216 177.841 176.117 -0.820 0.000 1.111 328 I CA 1.699 62.253 61.300 -1.243 0.000 1.382 328 I CB -0.910 36.736 38.000 -0.591 0.000 1.060 328 I HN 0.417 nan 8.210 nan 0.000 0.418 329 Y N -0.643 119.479 120.300 -0.297 0.000 2.680 329 Y HA 0.011 4.563 4.550 0.004 0.000 0.303 329 Y C 1.981 177.844 175.900 -0.062 0.000 1.166 329 Y CA 0.446 58.461 58.100 -0.142 0.000 1.344 329 Y CB -0.696 37.730 38.460 -0.058 0.000 1.002 329 Y HN 0.095 nan 8.280 nan 0.000 0.537 330 M N -1.093 118.437 119.600 -0.115 0.000 2.441 330 M HA 0.089 4.572 4.480 0.004 0.000 0.244 330 M C 0.924 177.265 176.300 0.067 0.000 1.122 330 M CA -0.011 55.322 55.300 0.056 0.000 1.041 330 M CB -0.835 31.802 32.600 0.062 0.000 1.438 330 M HN 0.272 nan 8.290 nan 0.000 0.484 331 F N 1.443 121.333 119.950 -0.100 0.000 2.069 331 F HA -0.135 4.395 4.527 0.004 0.000 0.298 331 F C 2.521 178.262 175.800 -0.098 0.000 1.113 331 F CA 1.373 59.307 58.000 -0.110 0.000 1.214 331 F CB -1.834 37.209 39.000 0.071 0.000 0.978 331 F HN 0.164 nan 8.300 nan 0.000 0.474 332 T N -0.683 113.972 114.554 0.167 0.000 2.759 332 T HA -0.164 4.188 4.350 0.004 0.000 0.269 332 T C 2.284 177.030 174.700 0.076 0.000 1.042 332 T CA 1.613 63.761 62.100 0.080 0.000 1.140 332 T CB -0.437 68.452 68.868 0.036 0.000 0.864 332 T HN 0.139 nan 8.240 nan 0.000 0.455 333 S N 1.053 116.775 115.700 0.037 0.000 2.399 333 S HA 0.068 4.541 4.470 0.004 0.000 0.231 333 S C 1.932 176.466 174.600 -0.110 0.000 1.022 333 S CA 0.739 58.943 58.200 0.007 0.000 0.983 333 S CB -0.343 62.882 63.200 0.040 0.000 0.803 333 S HN 0.400 nan 8.310 nan 0.000 0.480 334 L N -0.269 120.802 121.223 -0.253 0.000 2.156 334 L HA -0.004 4.338 4.340 0.004 0.000 0.208 334 L C 2.123 178.853 176.870 -0.233 0.000 1.095 334 L CA 0.813 55.377 54.840 -0.461 0.000 0.770 334 L CB -0.432 40.960 42.059 -1.112 0.000 0.914 334 L HN 0.283 nan 8.230 nan 0.000 0.439 335 F N 1.291 121.090 119.950 -0.252 0.000 2.095 335 F HA -0.264 4.266 4.527 0.004 0.000 0.298 335 F C 2.453 178.074 175.800 -0.299 0.000 1.104 335 F CA 1.486 59.305 58.000 -0.301 0.000 1.232 335 F CB -0.271 38.476 39.000 -0.421 0.000 0.987 335 F HN -0.005 nan 8.300 nan 0.000 0.475 336 A N 0.237 122.925 122.820 -0.221 0.000 1.933 336 A HA -0.160 4.163 4.320 0.004 0.000 0.218 336 A C 2.102 179.446 177.584 -0.400 0.000 1.175 336 A CA 1.637 53.485 52.037 -0.317 0.000 0.628 336 A CB -1.259 17.774 19.000 0.054 0.000 0.814 336 A HN 0.525 nan 8.150 nan 0.000 0.444 337 L N -0.239 120.812 121.223 -0.286 0.000 2.083 337 L HA -0.096 4.246 4.340 0.004 0.000 0.209 337 L C 2.566 179.248 176.870 -0.314 0.000 1.083 337 L CA 2.599 57.282 54.840 -0.261 0.000 0.752 337 L CB -0.610 41.230 42.059 -0.365 0.000 0.899 337 L HN 0.363 nan 8.230 nan 0.000 0.433 338 S N -0.830 114.638 115.700 -0.386 0.000 2.362 338 S HA -0.158 4.315 4.470 0.004 0.000 0.221 338 S C 2.221 176.558 174.600 -0.438 0.000 1.032 338 S CA 0.829 58.817 58.200 -0.354 0.000 0.973 338 S CB -0.338 62.754 63.200 -0.180 0.000 0.849 338 S HN 0.489 nan 8.310 nan 0.000 0.465 339 R N 1.182 121.187 120.500 -0.824 0.000 2.280 339 R HA 0.163 4.506 4.340 0.004 0.000 0.207 339 R C 1.914 177.488 176.300 -1.211 0.000 1.043 339 R CA 1.069 56.518 56.100 -1.085 0.000 1.006 339 R CB -1.329 27.939 30.300 -1.720 0.000 0.885 339 R HN 0.357 nan 8.270 nan 0.000 0.467 340 V N 0.308 119.662 119.914 -0.933 0.000 2.594 340 V HA -0.168 3.954 4.120 0.004 0.000 0.253 340 V C 1.881 177.886 176.094 -0.149 0.000 1.069 340 V CA 1.720 63.757 62.300 -0.438 0.000 1.082 340 V CB -0.394 31.385 31.823 -0.073 0.000 0.680 340 V HN 0.446 nan 8.190 nan 0.000 0.469 341 L N 1.265 122.392 121.223 -0.160 0.000 2.017 341 L HA 0.030 4.372 4.340 0.004 0.000 0.208 341 L C 2.375 179.187 176.870 -0.096 0.000 1.073 341 L CA 2.678 57.458 54.840 -0.099 0.000 0.745 341 L CB -1.504 40.503 42.059 -0.087 0.000 0.894 341 L HN 0.295 nan 8.230 nan 0.000 0.432 342 G N -1.369 107.341 108.800 -0.150 0.000 2.402 342 G HA2 -0.259 3.703 3.960 0.004 0.000 0.216 342 G HA3 -0.259 3.703 3.960 0.004 0.000 0.216 342 G C 1.229 176.269 174.900 0.233 0.000 1.162 342 G CA 0.691 45.786 45.100 -0.008 0.000 0.777 342 G HN 0.458 nan 8.290 nan 0.000 0.539 343 W N 0.986 122.342 121.300 0.094 0.000 2.317 343 W HA -0.027 4.635 4.660 0.004 0.000 0.318 343 W C 2.576 179.154 176.519 0.098 0.000 1.227 343 W CA 0.541 57.940 57.345 0.090 0.000 1.269 343 W CB -1.381 28.088 29.460 0.016 0.000 1.155 343 W HN 0.160 nan 8.180 nan 0.000 0.484 344 L N -0.074 121.316 121.223 0.278 0.000 2.046 344 L HA -0.191 4.152 4.340 0.004 0.000 0.208 344 L C 2.671 179.613 176.870 0.121 0.000 1.077 344 L CA 1.584 56.520 54.840 0.160 0.000 0.747 344 L CB -1.309 40.785 42.059 0.059 0.000 0.896 344 L HN -0.094 nan 8.230 nan 0.000 0.432 345 A N -1.154 121.700 122.820 0.057 0.000 1.930 345 A HA -0.218 4.105 4.320 0.004 0.000 0.217 345 A C 2.160 179.749 177.584 0.008 0.000 1.175 345 A CA 1.301 53.322 52.037 -0.027 0.000 0.627 345 A CB -0.717 18.206 19.000 -0.128 0.000 0.815 345 A HN 0.402 nan 8.150 nan 0.000 0.443 346 H N 0.259 119.393 119.070 0.106 0.000 2.326 346 H HA -0.111 4.448 4.556 0.004 0.000 0.301 346 H C 2.229 177.646 175.328 0.148 0.000 1.081 346 H CA 1.930 58.053 56.048 0.124 0.000 1.334 346 H CB -0.295 29.550 29.762 0.138 0.000 1.385 346 H HN 0.728 nan 8.280 nan 0.000 0.504 347 I N -1.466 119.283 120.570 0.298 0.000 2.439 347 I HA -0.120 4.052 4.170 0.004 0.000 0.251 347 I C 2.254 178.538 176.117 0.278 0.000 1.139 347 I CA 1.139 62.601 61.300 0.270 0.000 1.438 347 I CB -0.442 37.742 38.000 0.308 0.000 1.085 347 I HN -0.003 nan 8.210 nan 0.000 0.427 348 I N 1.583 122.326 120.570 0.287 0.000 2.202 348 I HA -0.246 3.926 4.170 0.004 0.000 0.242 348 I C 2.756 178.951 176.117 0.130 0.000 1.091 348 I CA 1.665 63.119 61.300 0.257 0.000 1.368 348 I CB -0.390 37.705 38.000 0.157 0.000 1.058 348 I HN 0.341 nan 8.210 nan 0.000 0.410 349 E N 0.296 120.559 120.200 0.104 0.000 2.097 349 E HA -0.312 4.041 4.350 0.004 0.000 0.196 349 E C 2.199 178.859 176.600 0.099 0.000 1.000 349 E CA 1.728 58.172 56.400 0.074 0.000 0.804 349 E CB -0.157 29.582 29.700 0.064 0.000 0.740 349 E HN 0.470 nan 8.360 nan 0.000 0.454 350 Y N 0.127 120.441 120.300 0.024 0.000 2.133 350 Y HA -0.182 4.371 4.550 0.004 0.000 0.287 350 Y C 2.115 177.992 175.900 -0.037 0.000 1.134 350 Y CA 1.456 59.553 58.100 -0.004 0.000 1.133 350 Y CB -0.296 38.162 38.460 -0.004 0.000 0.987 350 Y HN -0.098 nan 8.280 nan 0.000 0.502 351 V N 0.450 120.358 119.914 -0.010 0.000 2.358 351 V HA -0.261 3.861 4.120 0.004 0.000 0.246 351 V C 2.001 178.005 176.094 -0.151 0.000 1.047 351 V CA 2.351 64.534 62.300 -0.196 0.000 1.035 351 V CB -0.497 30.944 31.823 -0.636 0.000 0.658 351 V HN 0.421 nan 8.190 nan 0.000 0.452 352 E N -0.512 119.646 120.200 -0.070 0.000 2.216 352 E HA -0.114 4.238 4.350 0.004 0.000 0.192 352 E C 1.801 178.366 176.600 -0.059 0.000 0.988 352 E CA 1.021 57.395 56.400 -0.042 0.000 0.834 352 E CB 0.108 29.808 29.700 0.001 0.000 0.772 352 E HN 0.691 nan 8.360 nan 0.000 0.479 353 E N -0.438 119.716 120.200 -0.077 0.000 2.474 353 E HA 0.078 4.431 4.350 0.004 0.000 0.215 353 E C 0.616 177.143 176.600 -0.122 0.000 0.867 353 E CA 0.115 56.469 56.400 -0.076 0.000 1.135 353 E CB 0.768 30.441 29.700 -0.045 0.000 1.147 353 E HN 0.048 nan 8.360 nan 0.000 0.534 354 Q N 0.272 119.935 119.800 -0.228 0.000 2.023 354 Q HA 0.111 4.453 4.340 0.004 0.000 0.221 354 Q C -0.367 175.260 176.000 -0.622 0.000 0.806 354 Q CA -0.161 55.434 55.803 -0.346 0.000 1.052 354 Q CB 0.946 29.496 28.738 -0.312 0.000 1.229 354 Q HN 0.176 nan 8.270 nan 0.000 0.440 355 H N 1.467 120.211 119.070 -0.543 0.000 2.848 355 H HA 0.360 4.918 4.556 0.004 0.000 0.341 355 H C -0.684 174.412 175.328 -0.387 0.000 1.060 355 H CA 0.719 56.404 56.048 -0.605 0.000 1.444 355 H CB 0.697 30.253 29.762 -0.343 0.000 1.446 355 H HN 0.004 nan 8.280 nan 0.000 0.583 356 R N 4.421 124.197 120.500 -1.208 0.000 2.560 356 R HA 0.164 4.506 4.340 0.004 0.000 0.267 356 R C -1.768 174.240 176.300 -0.487 0.000 1.150 356 R CA -0.777 54.938 56.100 -0.642 0.000 0.997 356 R CB 0.585 30.729 30.300 -0.260 0.000 1.250 356 R HN 0.524 nan 8.270 nan 0.000 0.433 357 L N 5.059 126.106 121.223 -0.294 0.000 2.540 357 L HA 0.322 4.664 4.340 0.004 0.000 0.276 357 L C -0.583 176.265 176.870 -0.037 0.000 1.212 357 L CA 0.762 55.558 54.840 -0.073 0.000 0.893 357 L CB 0.185 42.255 42.059 0.017 0.000 1.138 357 L HN 0.664 nan 8.230 nan 0.000 0.491 358 I N 6.667 127.228 120.570 -0.016 0.000 2.325 358 I HA 0.372 4.545 4.170 0.004 0.000 0.291 358 I C -0.028 176.080 176.117 -0.015 0.000 1.019 358 I CA -0.315 60.972 61.300 -0.022 0.000 1.302 358 I CB 0.325 38.294 38.000 -0.051 0.000 1.401 358 I HN 0.673 nan 8.210 nan 0.000 0.485 359 R N 5.992 126.485 120.500 -0.012 0.000 3.107 359 R HA 0.416 4.759 4.340 0.004 0.000 0.251 359 R C -2.912 173.384 176.300 -0.006 0.000 1.818 359 R CA -1.210 54.886 56.100 -0.007 0.000 1.228 359 R CB -0.013 30.286 30.300 -0.002 0.000 1.459 359 R HN 0.343 nan 8.270 nan 0.000 0.520 360 P HA 0.323 nan 4.420 nan 0.000 0.286 360 P C -0.770 176.531 177.300 0.001 0.000 1.293 360 P CA -0.643 62.453 63.100 -0.005 0.000 0.770 360 P CB 0.964 32.658 31.700 -0.010 0.000 1.206 361 R N -0.913 119.589 120.500 0.004 0.000 2.598 361 R HA 0.692 5.034 4.340 0.004 0.000 0.279 361 R C -0.286 176.023 176.300 0.016 0.000 0.984 361 R CA -0.723 55.384 56.100 0.011 0.000 0.999 361 R CB 1.590 31.898 30.300 0.012 0.000 1.114 361 R HN 0.622 nan 8.270 nan 0.000 0.493 362 A N 2.087 124.924 122.820 0.027 0.000 2.325 362 A HA 0.485 4.807 4.320 0.004 0.000 0.333 362 A C -1.196 176.421 177.584 0.054 0.000 1.155 362 A CA -0.639 51.421 52.037 0.038 0.000 0.814 362 A CB 1.010 20.040 19.000 0.051 0.000 1.206 362 A HN 0.499 nan 8.150 nan 0.000 0.482 363 L N 1.994 123.246 121.223 0.049 0.000 2.262 363 L HA 0.398 4.741 4.340 0.004 0.000 0.288 363 L C -0.798 176.123 176.870 0.084 0.000 1.035 363 L CA -0.368 54.508 54.840 0.059 0.000 0.820 363 L CB 0.532 42.607 42.059 0.026 0.000 1.204 363 L HN 0.629 nan 8.230 nan 0.000 0.424 364 Y N 6.336 126.636 120.300 -0.000 0.000 2.496 364 Y HA 0.371 4.923 4.550 0.004 0.000 0.334 364 Y C 0.345 176.245 175.900 0.000 0.000 1.080 364 Y CA -0.165 57.935 58.100 0.001 0.000 1.355 364 Y CB 0.303 38.764 38.460 0.002 0.000 1.193 364 Y HN 0.644 nan 8.280 nan 0.000 0.523 365 I N 2.397 122.638 120.570 -0.550 0.000 4.412 365 I HA 0.953 5.126 4.170 0.004 0.000 0.217 365 I C 0.876 176.424 176.117 -0.948 0.000 1.248 365 I CA -0.883 60.093 61.300 -0.541 0.000 1.427 365 I CB 0.363 38.208 38.000 -0.258 0.000 1.430 365 I HN 0.765 nan 8.210 nan 0.000 0.486 366 G N 1.098 109.613 108.800 -0.475 0.000 2.877 366 G HA2 -0.132 3.831 3.960 0.004 0.000 0.279 366 G HA3 -0.132 3.831 3.960 0.004 0.000 0.279 366 G C -2.608 172.150 174.900 -0.236 0.000 1.431 366 G CA -0.348 44.538 45.100 -0.357 0.000 0.883 366 G HN 0.785 nan 8.290 nan 0.000 0.547 367 P HA 0.210 nan 4.420 nan 0.000 0.267 367 P C 0.168 177.571 177.300 0.171 0.000 1.200 367 P CA 0.099 63.240 63.100 0.068 0.000 0.772 367 P CB 0.747 32.489 31.700 0.069 0.000 0.855 368 E N 1.664 121.932 120.200 0.113 0.000 2.376 368 E HA 0.044 4.396 4.350 0.004 0.000 0.254 368 E C 0.251 176.903 176.600 0.088 0.000 1.213 368 E CA -0.407 56.061 56.400 0.114 0.000 0.945 368 E CB 0.550 30.292 29.700 0.070 0.000 1.057 368 E HN 0.413 nan 8.360 nan 0.000 0.479 369 K N 1.344 121.782 120.400 0.064 0.000 2.524 369 K HA -0.011 4.311 4.320 0.004 0.000 0.279 369 K C -0.018 176.608 176.600 0.044 0.000 0.993 369 K CA 0.550 56.864 56.287 0.046 0.000 1.030 369 K CB 0.251 32.768 32.500 0.030 0.000 0.891 369 K HN 0.375 nan 8.250 nan 0.000 0.488 370 R N 1.003 121.531 120.500 0.047 0.000 2.836 370 R HA 0.232 4.574 4.340 0.004 0.000 0.269 370 R C -1.048 175.285 176.300 0.055 0.000 1.010 370 R CA -1.194 54.930 56.100 0.041 0.000 0.930 370 R CB 1.149 31.466 30.300 0.029 0.000 1.218 370 R HN 0.832 nan 8.270 nan 0.000 0.473 371 E N 2.232 122.462 120.200 0.049 0.000 2.354 371 E HA 0.054 4.407 4.350 0.004 0.000 0.269 371 E C -1.113 175.548 176.600 0.102 0.000 1.036 371 E CA -0.626 55.821 56.400 0.078 0.000 0.876 371 E CB 0.738 30.474 29.700 0.061 0.000 1.009 371 E HN 0.493 nan 8.360 nan 0.000 0.416 372 F N 3.364 123.317 119.950 0.005 0.000 2.553 372 F HA 0.128 4.657 4.527 0.004 0.000 0.356 372 F C 0.075 175.877 175.800 0.005 0.000 1.142 372 F CA 0.494 58.496 58.000 0.005 0.000 1.322 372 F CB 0.652 39.654 39.000 0.003 0.000 1.126 372 F HN 0.457 nan 8.300 nan 0.000 0.599 373 K N 8.075 128.011 120.400 -0.773 0.000 2.502 373 K HA 0.421 4.744 4.320 0.004 0.000 0.254 373 K C -2.696 173.555 176.600 -0.581 0.000 0.947 373 K CA -2.303 53.713 56.287 -0.452 0.000 0.834 373 K CB 1.315 33.640 32.500 -0.293 0.000 1.112 373 K HN 0.275 nan 8.250 nan 0.000 0.427 374 P HA -0.032 nan 4.420 nan 0.000 0.269 374 P C 0.587 177.842 177.300 -0.076 0.000 1.215 374 P CA -0.103 62.981 63.100 -0.027 0.000 0.780 374 P CB 0.858 32.612 31.700 0.090 0.000 0.898 375 I N 1.139 121.694 120.570 -0.025 0.000 2.315 375 I HA -0.256 3.917 4.170 0.004 0.000 0.248 375 I C 1.683 177.785 176.117 -0.025 0.000 1.117 375 I CA 1.504 62.783 61.300 -0.036 0.000 1.404 375 I CB -0.139 37.861 38.000 0.001 0.000 1.071 375 I HN 0.229 nan 8.210 nan 0.000 0.419 376 E N 0.635 120.831 120.200 -0.007 0.000 2.219 376 E HA -0.220 4.132 4.350 0.004 0.000 0.198 376 E C 1.580 178.170 176.600 -0.016 0.000 0.998 376 E CA 1.170 57.566 56.400 -0.006 0.000 0.818 376 E CB -0.231 29.472 29.700 0.004 0.000 0.741 376 E HN 0.394 nan 8.360 nan 0.000 0.477 377 L N 0.075 121.282 121.223 -0.027 0.000 2.607 377 L HA 0.152 4.494 4.340 0.004 0.000 0.228 377 L C 0.656 177.498 176.870 -0.047 0.000 1.123 377 L CA 0.435 55.255 54.840 -0.033 0.000 0.890 377 L CB 0.005 42.043 42.059 -0.034 0.000 1.103 377 L HN -0.083 nan 8.230 nan 0.000 0.468 378 R N 0.000 120.467 120.500 -0.056 0.000 2.786 378 R HA 0.000 4.342 4.340 0.004 0.000 0.208 378 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 378 R CB 0.000 30.253 30.300 -0.078 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535