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 3bhl_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.670 176.600 0.117 0.000 0.988 2 K CA 0.000 56.355 56.287 0.113 0.000 0.838 2 K CB 0.000 32.550 32.500 0.083 0.000 1.064 3 Q N -0.202 119.685 119.800 0.146 0.000 2.167 3 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 3 Q C 1.562 177.651 176.000 0.149 0.000 0.970 3 Q CA 1.772 57.643 55.803 0.113 0.000 0.855 3 Q CB -0.057 28.695 28.738 0.022 0.000 0.911 3 Q HN 0.373 nan 8.270 nan 0.000 0.438 4 Y N 0.996 121.352 120.300 0.093 0.000 2.163 4 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 4 Y C 1.709 177.595 175.900 -0.024 0.000 1.136 4 Y CA 1.368 59.473 58.100 0.009 0.000 1.147 4 Y CB -0.071 38.380 38.460 -0.015 0.000 0.987 4 Y HN -0.003 nan 8.280 nan 0.000 0.509 5 L N -0.044 121.204 121.223 0.042 0.000 2.093 5 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 5 L C 2.308 179.126 176.870 -0.087 0.000 1.085 5 L CA 1.531 56.346 54.840 -0.041 0.000 0.755 5 L CB -0.526 41.569 42.059 0.059 0.000 0.904 5 L HN 0.246 nan 8.230 nan 0.000 0.435 6 E N 0.053 120.231 120.200 -0.037 0.000 2.077 6 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 6 E C 2.073 178.620 176.600 -0.089 0.000 0.989 6 E CA 1.222 57.605 56.400 -0.028 0.000 0.800 6 E CB -0.158 29.557 29.700 0.024 0.000 0.746 6 E HN 0.247 nan 8.360 nan 0.000 0.452 7 L N 0.588 121.708 121.223 -0.172 0.000 2.017 7 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 7 L C 2.143 178.814 176.870 -0.332 0.000 1.073 7 L CA 1.728 56.357 54.840 -0.352 0.000 0.745 7 L CB -0.378 41.394 42.059 -0.479 0.000 0.894 7 L HN 0.170 nan 8.230 nan 0.000 0.432 8 M N -1.077 118.296 119.600 -0.379 0.000 2.082 8 M HA -0.295 4.185 4.480 -0.000 0.000 0.258 8 M C 2.382 178.580 176.300 -0.170 0.000 1.069 8 M CA 2.268 57.391 55.300 -0.296 0.000 1.102 8 M CB -0.359 32.065 32.600 -0.295 0.000 1.336 8 M HN 0.409 nan 8.290 nan 0.000 0.404 9 Q N 0.613 120.336 119.800 -0.129 0.000 2.124 9 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 9 Q C 1.811 177.776 176.000 -0.059 0.000 0.977 9 Q CA 1.872 57.634 55.803 -0.069 0.000 0.850 9 Q CB -0.199 28.517 28.738 -0.037 0.000 0.901 9 Q HN 0.380 nan 8.270 nan 0.000 0.429 10 K N -0.930 119.423 120.400 -0.078 0.000 2.057 10 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 10 K C 1.776 178.341 176.600 -0.058 0.000 1.049 10 K CA 1.453 57.706 56.287 -0.056 0.000 0.931 10 K CB -0.028 32.434 32.500 -0.063 0.000 0.714 10 K HN 0.158 nan 8.250 nan 0.000 0.440 11 V N 1.861 121.718 119.914 -0.095 0.000 2.343 11 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 11 V C 2.385 178.453 176.094 -0.042 0.000 1.051 11 V CA 1.517 63.776 62.300 -0.068 0.000 1.036 11 V CB -0.394 31.376 31.823 -0.088 0.000 0.654 11 V HN 0.351 nan 8.190 nan 0.000 0.451 12 L N -0.125 121.066 121.223 -0.053 0.000 2.012 12 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 12 L C 2.360 179.228 176.870 -0.004 0.000 1.073 12 L CA 1.852 56.672 54.840 -0.034 0.000 0.748 12 L CB -0.595 41.439 42.059 -0.041 0.000 0.891 12 L HN 0.384 nan 8.230 nan 0.000 0.431 13 D N -0.736 119.661 120.400 -0.005 0.000 2.162 13 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 13 D C 1.823 178.128 176.300 0.009 0.000 0.967 13 D CA 1.112 55.117 54.000 0.008 0.000 0.840 13 D CB 0.213 41.017 40.800 0.007 0.000 0.972 13 D HN 0.377 nan 8.370 nan 0.000 0.482 14 E N -0.339 119.864 120.200 0.006 0.000 2.541 14 E HA 0.212 4.562 4.350 -0.000 0.000 0.219 14 E C 0.923 177.532 176.600 0.016 0.000 0.922 14 E CA -0.218 56.190 56.400 0.013 0.000 1.095 14 E CB 1.133 30.844 29.700 0.019 0.000 1.112 14 E HN 0.016 nan 8.360 nan 0.000 0.516 15 G N 1.979 110.785 108.800 0.009 0.000 2.432 15 G HA2 0.143 4.103 3.960 -0.000 0.000 0.239 15 G HA3 0.143 4.103 3.960 -0.000 0.000 0.239 15 G C 0.248 175.156 174.900 0.013 0.000 1.291 15 G CA 0.049 45.158 45.100 0.014 0.000 0.863 15 G HN 0.054 nan 8.290 nan 0.000 0.560 16 T N -0.346 114.218 114.554 0.016 0.000 2.929 16 T HA 0.516 4.865 4.350 -0.000 0.000 0.284 16 T C 0.017 174.716 174.700 -0.002 0.000 1.014 16 T CA -0.769 61.336 62.100 0.008 0.000 1.051 16 T CB 1.878 70.751 68.868 0.008 0.000 1.028 16 T HN 0.452 nan 8.240 nan 0.000 0.485 17 Q N 1.148 120.945 119.800 -0.005 0.000 2.313 17 Q HA 0.339 4.679 4.340 -0.000 0.000 0.266 17 Q C -0.692 175.296 176.000 -0.020 0.000 0.989 17 Q CA 0.511 56.307 55.803 -0.012 0.000 0.890 17 Q CB 0.470 29.204 28.738 -0.006 0.000 1.200 17 Q HN 0.575 nan 8.270 nan 0.000 0.396 18 K N 3.039 123.418 120.400 -0.035 0.000 2.378 18 K HA 0.322 4.642 4.320 -0.000 0.000 0.252 18 K C -0.862 175.714 176.600 -0.040 0.000 0.931 18 K CA -0.844 55.417 56.287 -0.044 0.000 0.794 18 K CB 1.696 34.154 32.500 -0.070 0.000 1.181 18 K HN 0.668 nan 8.250 nan 0.000 0.425 19 N N 2.920 121.605 118.700 -0.026 0.000 2.499 19 N HA 0.052 4.791 4.740 -0.000 0.000 0.281 19 N C -1.239 174.260 175.510 -0.019 0.000 1.098 19 N CA 0.026 53.069 53.050 -0.012 0.000 0.979 19 N CB 0.909 39.394 38.487 -0.002 0.000 1.121 19 N HN 0.648 nan 8.380 nan 0.000 0.466 20 D N 1.903 122.301 120.400 -0.004 0.000 2.533 20 D HA 0.135 4.775 4.640 -0.000 0.000 0.247 20 D C 0.869 177.194 176.300 0.041 0.000 1.056 20 D CA -0.613 53.385 54.000 -0.003 0.000 1.054 20 D CB 1.356 42.133 40.800 -0.038 0.000 1.400 20 D HN 0.516 nan 8.370 nan 0.000 0.533 21 R N -0.505 120.029 120.500 0.057 0.000 2.140 21 R HA -0.208 4.132 4.340 -0.000 0.000 0.250 21 R C 1.884 178.238 176.300 0.090 0.000 1.150 21 R CA 2.800 58.947 56.100 0.079 0.000 0.966 21 R CB -0.702 29.660 30.300 0.102 0.000 0.869 21 R HN 0.685 nan 8.270 nan 0.000 0.445 22 T N -3.706 110.917 114.554 0.115 0.000 3.088 22 T HA 0.145 4.495 4.350 -0.000 0.000 0.259 22 T C 1.382 176.125 174.700 0.070 0.000 1.122 22 T CA 0.793 62.955 62.100 0.103 0.000 1.095 22 T CB 0.246 69.180 68.868 0.110 0.000 0.930 22 T HN 0.527 nan 8.240 nan 0.000 0.508 23 G N 0.335 109.177 108.800 0.069 0.000 2.179 23 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 23 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 23 G C 0.897 175.827 174.900 0.050 0.000 0.977 23 G CA 0.711 45.840 45.100 0.048 0.000 0.641 23 G HN 0.563 nan 8.290 nan 0.000 0.533 24 T N 0.155 114.758 114.554 0.081 0.000 2.896 24 T HA 0.419 4.769 4.350 -0.000 0.000 0.263 24 T C 1.678 176.435 174.700 0.095 0.000 1.050 24 T CA 1.765 63.917 62.100 0.086 0.000 1.140 24 T CB -0.184 68.749 68.868 0.108 0.000 0.877 24 T HN 2.212 nan 8.240 nan 0.000 0.457 25 G N 1.499 110.357 108.800 0.097 0.000 2.721 25 G HA2 0.092 4.052 3.960 -0.000 0.000 0.686 25 G HA3 0.092 4.052 3.960 -0.000 0.000 0.686 25 G C -0.205 174.695 174.900 -0.001 0.000 1.236 25 G CA -0.511 44.609 45.100 0.033 0.000 0.786 25 G HN 0.814 nan 8.290 nan 0.000 0.616 26 T N -1.109 113.391 114.554 -0.090 0.000 2.865 26 T HA 0.783 5.132 4.350 -0.000 0.000 0.294 26 T C -0.164 174.491 174.700 -0.076 0.000 1.119 26 T CA -1.013 60.992 62.100 -0.158 0.000 1.007 26 T CB 1.936 70.592 68.868 -0.352 0.000 1.225 26 T HN 1.049 nan 8.240 nan 0.000 0.515 27 L N 1.854 123.047 121.223 -0.050 0.000 2.295 27 L HA 0.725 5.064 4.340 -0.000 0.000 0.285 27 L C 0.154 177.028 176.870 0.007 0.000 1.035 27 L CA -0.719 54.111 54.840 -0.017 0.000 0.806 27 L CB 1.744 43.797 42.059 -0.011 0.000 1.214 27 L HN 0.869 nan 8.230 nan 0.000 0.426 28 S N 3.979 119.693 115.700 0.022 0.000 2.541 28 S HA 0.754 5.224 4.470 -0.000 0.000 0.280 28 S C -0.728 173.916 174.600 0.073 0.000 1.112 28 S CA -0.686 57.554 58.200 0.068 0.000 0.925 28 S CB 1.401 64.635 63.200 0.055 0.000 1.067 28 S HN 0.515 nan 8.310 nan 0.000 0.479 29 I N 0.714 121.343 120.570 0.099 0.000 3.023 29 I HA 0.818 4.988 4.170 -0.000 0.000 0.312 29 I C -1.579 174.671 176.117 0.222 0.000 1.056 29 I CA -1.096 60.278 61.300 0.123 0.000 1.033 29 I CB 1.839 39.884 38.000 0.074 0.000 1.233 29 I HN 0.594 nan 8.210 nan 0.000 0.462 30 F N 2.579 122.555 119.950 0.043 0.000 2.499 30 F HA 0.736 5.263 4.527 -0.000 0.000 0.333 30 F C 0.198 176.023 175.800 0.042 0.000 1.138 30 F CA -0.273 57.751 58.000 0.040 0.000 0.945 30 F CB 1.236 40.254 39.000 0.030 0.000 1.181 30 F HN 0.956 nan 8.300 nan 0.000 0.435 31 G N 5.302 113.801 108.800 -0.502 0.000 3.405 31 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.676 31 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.676 31 G C -1.556 173.284 174.900 -0.100 0.000 1.039 31 G CA -0.360 44.483 45.100 -0.427 0.000 0.855 31 G HN 1.118 nan 8.290 nan 0.000 0.443 32 H N 1.397 120.343 119.070 -0.206 0.000 3.016 32 H HA 0.744 5.300 4.556 -0.000 0.000 0.362 32 H C -0.916 174.354 175.328 -0.097 0.000 1.233 32 H CA -0.470 55.540 56.048 -0.064 0.000 1.124 32 H CB 2.582 32.408 29.762 0.107 0.000 1.850 32 H HN 0.737 nan 8.280 nan 0.000 0.549 33 Q N 3.091 122.661 119.800 -0.383 0.000 2.340 33 Q HA 0.502 4.842 4.340 -0.000 0.000 0.276 33 Q C -1.685 174.220 176.000 -0.159 0.000 1.048 33 Q CA -0.702 54.988 55.803 -0.189 0.000 0.832 33 Q CB 2.603 31.194 28.738 -0.245 0.000 1.373 33 Q HN 0.611 nan 8.270 nan 0.000 0.409 34 M N 2.005 121.609 119.600 0.007 0.000 2.593 34 M HA 0.587 5.067 4.480 -0.000 0.000 0.290 34 M C -1.096 175.008 176.300 -0.326 0.000 1.244 34 M CA -0.778 54.427 55.300 -0.158 0.000 0.857 34 M CB 2.949 35.515 32.600 -0.056 0.000 1.738 34 M HN 0.512 nan 8.290 nan 0.000 0.461 35 R N 1.503 121.671 120.500 -0.553 0.000 2.532 35 R HA 0.646 4.986 4.340 -0.000 0.000 0.297 35 R C -2.221 173.704 176.300 -0.624 0.000 0.984 35 R CA -0.324 55.510 56.100 -0.444 0.000 0.884 35 R CB 1.309 31.460 30.300 -0.249 0.000 1.182 35 R HN 0.604 nan 8.270 nan 0.000 0.442 36 F N 3.064 123.037 119.950 0.037 0.000 2.403 36 F HA 0.306 4.833 4.527 -0.000 0.000 0.355 36 F C 0.433 176.281 175.800 0.079 0.000 1.119 36 F CA -1.010 57.033 58.000 0.072 0.000 1.007 36 F CB 1.433 40.501 39.000 0.113 0.000 1.194 36 F HN 0.370 nan 8.300 nan 0.000 0.443 37 N N 4.217 123.026 118.700 0.181 0.000 2.405 37 N HA 0.120 4.860 4.740 -0.000 0.000 0.260 37 N C 0.688 176.299 175.510 0.169 0.000 1.152 37 N CA 0.164 53.298 53.050 0.140 0.000 0.948 37 N CB 0.763 39.302 38.487 0.087 0.000 1.111 37 N HN 0.754 nan 8.380 nan 0.000 0.485 38 L N 2.626 123.950 121.223 0.167 0.000 2.465 38 L HA -0.062 4.278 4.340 -0.000 0.000 0.224 38 L C 1.855 178.828 176.870 0.172 0.000 1.145 38 L CA 0.667 55.616 54.840 0.181 0.000 0.834 38 L CB -0.114 42.034 42.059 0.148 0.000 0.944 38 L HN 0.572 nan 8.230 nan 0.000 0.451 39 Q N -0.315 119.559 119.800 0.124 0.000 2.435 39 Q HA -0.117 4.223 4.340 -0.000 0.000 0.207 39 Q C 0.874 176.941 176.000 0.112 0.000 0.956 39 Q CA 0.581 56.451 55.803 0.112 0.000 0.917 39 Q CB 0.170 28.956 28.738 0.080 0.000 0.997 39 Q HN 0.459 nan 8.270 nan 0.000 0.497 40 D N -0.147 120.324 120.400 0.118 0.000 2.355 40 D HA 0.114 4.754 4.640 -0.000 0.000 0.218 40 D C 0.612 176.983 176.300 0.118 0.000 1.004 40 D CA 0.720 54.784 54.000 0.108 0.000 0.880 40 D CB 0.685 41.550 40.800 0.108 0.000 0.911 40 D HN 0.276 nan 8.370 nan 0.000 0.528 41 G N 0.056 108.942 108.800 0.144 0.000 2.326 41 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.413 41 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.413 41 G C -1.497 173.508 174.900 0.174 0.000 1.444 41 G CA -1.163 44.029 45.100 0.154 0.000 1.002 41 G HN 0.018 nan 8.290 nan 0.000 0.649 42 F N 3.419 123.374 119.950 0.009 0.000 2.445 42 F HA 0.573 5.100 4.527 -0.000 0.000 0.359 42 F C -1.351 174.386 175.800 -0.104 0.000 1.101 42 F CA -2.165 55.798 58.000 -0.062 0.000 1.177 42 F CB 1.544 40.441 39.000 -0.172 0.000 1.110 42 F HN 0.194 nan 8.300 nan 0.000 0.522 43 P HA 0.075 nan 4.420 nan 0.000 0.225 43 P C -0.854 176.041 177.300 -0.675 0.000 1.813 43 P CA -0.063 62.672 63.100 -0.608 0.000 1.013 43 P CB 0.291 31.533 31.700 -0.762 0.000 1.961 44 L N 3.861 124.829 121.223 -0.424 0.000 2.257 44 L HA 0.217 4.557 4.340 -0.000 0.000 0.290 44 L C 0.336 177.116 176.870 -0.150 0.000 1.044 44 L CA -0.863 53.792 54.840 -0.309 0.000 0.810 44 L CB 1.358 43.242 42.059 -0.291 0.000 1.193 44 L HN 0.027 nan 8.230 nan 0.000 0.425 45 V N 3.236 123.022 119.914 -0.213 0.000 2.694 45 V HA 0.166 4.286 4.120 -0.000 0.000 0.306 45 V C 1.045 177.181 176.094 0.071 0.000 1.054 45 V CA 0.944 63.142 62.300 -0.169 0.000 1.161 45 V CB 0.641 32.198 31.823 -0.444 0.000 0.916 45 V HN 1.036 nan 8.190 nan 0.000 0.490 46 T N 0.295 114.899 114.554 0.085 0.000 3.001 46 T HA 0.008 4.358 4.350 -0.000 0.000 0.251 46 T C 1.330 176.106 174.700 0.127 0.000 1.040 46 T CA 0.645 62.818 62.100 0.121 0.000 0.985 46 T CB -0.438 68.503 68.868 0.121 0.000 1.011 46 T HN 1.089 nan 8.240 nan 0.000 0.509 47 T N 0.268 114.863 114.554 0.068 0.000 3.148 47 T HA 0.206 4.556 4.350 -0.000 0.000 0.253 47 T C 0.437 175.127 174.700 -0.016 0.000 1.134 47 T CA -0.163 61.932 62.100 -0.008 0.000 1.051 47 T CB -0.527 68.299 68.868 -0.070 0.000 0.959 47 T HN 0.795 nan 8.240 nan 0.000 0.525 48 K N -0.033 120.367 120.400 0.000 0.000 2.551 48 K HA 0.497 4.817 4.320 -0.000 0.000 0.269 48 K C -1.168 175.425 176.600 -0.012 0.000 0.949 48 K CA -1.222 55.065 56.287 -0.001 0.000 0.849 48 K CB 1.757 34.238 32.500 -0.032 0.000 1.411 48 K HN -0.035 nan 8.250 nan 0.000 0.432 49 R N 1.714 122.195 120.500 -0.031 0.000 2.401 49 R HA 0.201 4.541 4.340 -0.000 0.000 0.299 49 R C -1.144 175.114 176.300 -0.070 0.000 1.064 49 R CA -0.163 55.918 56.100 -0.031 0.000 1.000 49 R CB 0.271 30.526 30.300 -0.074 0.000 0.973 49 R HN 0.675 nan 8.270 nan 0.000 0.438 50 C N 3.953 123.291 119.300 0.064 0.000 2.355 50 C HA 0.324 4.784 4.460 -0.000 0.000 0.332 50 C C -0.393 174.574 174.990 -0.039 0.000 1.255 50 C CA -0.693 58.305 59.018 -0.032 0.000 1.792 50 C CB 0.716 28.428 27.740 -0.047 0.000 2.300 50 C HN 0.839 nan 8.230 nan 0.000 0.515 51 H N 2.091 121.199 119.070 0.063 0.000 2.705 51 H HA 0.127 4.682 4.556 -0.000 0.000 0.291 51 H C 0.865 176.112 175.328 -0.135 0.000 1.085 51 H CA -0.595 55.464 56.048 0.018 0.000 1.357 51 H CB 0.736 30.544 29.762 0.078 0.000 1.419 51 H HN 0.544 nan 8.280 nan 0.000 0.462 52 L N 3.789 125.010 121.223 -0.005 0.000 2.265 52 L HA -0.120 4.220 4.340 -0.000 0.000 0.215 52 L C 2.510 179.359 176.870 -0.036 0.000 1.117 52 L CA 1.346 56.103 54.840 -0.138 0.000 0.782 52 L CB -0.533 41.417 42.059 -0.181 0.000 0.914 52 L HN 0.582 nan 8.230 nan 0.000 0.441 53 R N -1.258 119.302 120.500 0.100 0.000 2.094 53 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 53 R C 2.238 178.582 176.300 0.074 0.000 1.137 53 R CA 2.069 58.255 56.100 0.143 0.000 0.943 53 R CB -0.343 29.984 30.300 0.045 0.000 0.850 53 R HN 0.342 nan 8.270 nan 0.000 0.433 54 S N 0.283 116.016 115.700 0.056 0.000 2.383 54 S HA -0.038 4.432 4.470 -0.000 0.000 0.227 54 S C 1.884 176.478 174.600 -0.011 0.000 1.026 54 S CA 1.212 59.470 58.200 0.097 0.000 0.981 54 S CB -0.131 63.236 63.200 0.278 0.000 0.818 54 S HN 0.293 nan 8.310 nan 0.000 0.472 55 I N 1.272 121.673 120.570 -0.282 0.000 2.179 55 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 55 I C 2.027 178.017 176.117 -0.212 0.000 1.088 55 I CA 1.262 62.326 61.300 -0.392 0.000 1.357 55 I CB -0.392 37.245 38.000 -0.604 0.000 1.051 55 I HN 0.254 nan 8.210 nan 0.000 0.409 56 I N -0.023 120.439 120.570 -0.181 0.000 2.142 56 I HA -0.330 3.840 4.170 -0.000 0.000 0.240 56 I C 2.504 178.595 176.117 -0.044 0.000 1.078 56 I CA 1.778 62.975 61.300 -0.171 0.000 1.343 56 I CB -0.623 37.312 38.000 -0.108 0.000 1.046 56 I HN 0.249 nan 8.210 nan 0.000 0.405 57 H N -0.125 118.995 119.070 0.085 0.000 2.387 57 H HA -0.185 4.370 4.556 -0.000 0.000 0.299 57 H C 2.245 177.661 175.328 0.147 0.000 1.090 57 H CA 1.498 57.639 56.048 0.155 0.000 1.332 57 H CB 0.099 29.865 29.762 0.006 0.000 1.386 57 H HN 0.332 nan 8.280 nan 0.000 0.516 58 E N 0.518 120.779 120.200 0.102 0.000 2.051 58 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 58 E C 2.038 178.429 176.600 -0.349 0.000 0.991 58 E CA 0.938 57.284 56.400 -0.090 0.000 0.799 58 E CB -0.031 29.614 29.700 -0.090 0.000 0.748 58 E HN 0.295 nan 8.360 nan 0.000 0.449 59 L N 1.020 122.115 121.223 -0.213 0.000 2.046 59 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 59 L C 2.219 179.139 176.870 0.082 0.000 1.077 59 L CA 1.507 56.295 54.840 -0.087 0.000 0.747 59 L CB -0.421 41.600 42.059 -0.062 0.000 0.896 59 L HN 0.211 nan 8.230 nan 0.000 0.432 60 L N -2.084 119.218 121.223 0.132 0.000 2.083 60 L HA -0.236 4.103 4.340 -0.000 0.000 0.209 60 L C 2.388 179.340 176.870 0.137 0.000 1.083 60 L CA 1.573 56.533 54.840 0.200 0.000 0.752 60 L CB -0.815 41.414 42.059 0.284 0.000 0.899 60 L HN 0.526 nan 8.230 nan 0.000 0.433 61 W N 0.762 121.984 121.300 -0.130 0.000 2.355 61 W HA -0.214 4.446 4.660 -0.000 0.000 0.309 61 W C 2.266 178.738 176.519 -0.078 0.000 1.206 61 W CA 1.204 58.410 57.345 -0.232 0.000 1.284 61 W CB -0.339 29.046 29.460 -0.126 0.000 1.145 61 W HN -0.026 nan 8.180 nan 0.000 0.502 62 F N 0.625 120.495 119.950 -0.134 0.000 2.095 62 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 62 F C 2.334 178.019 175.800 -0.192 0.000 1.104 62 F CA 1.488 59.194 58.000 -0.490 0.000 1.232 62 F CB -1.613 36.910 39.000 -0.795 0.000 0.987 62 F HN -0.126 nan 8.300 nan 0.000 0.475 63 L N -0.702 120.698 121.223 0.294 0.000 2.201 63 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 63 L C 2.315 179.387 176.870 0.336 0.000 1.105 63 L CA 1.011 56.130 54.840 0.464 0.000 0.775 63 L CB -0.621 41.726 42.059 0.480 0.000 0.913 63 L HN 0.224 nan 8.230 nan 0.000 0.440 64 Q N -0.282 119.592 119.800 0.123 0.000 2.230 64 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 64 Q C 1.449 177.408 176.000 -0.069 0.000 0.963 64 Q CA 0.834 56.637 55.803 0.000 0.000 0.866 64 Q CB 0.091 28.768 28.738 -0.102 0.000 0.931 64 Q HN 0.611 nan 8.270 nan 0.000 0.452 65 G N 1.556 110.300 108.800 -0.093 0.000 2.132 65 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.234 65 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.234 65 G C -0.509 174.237 174.900 -0.257 0.000 0.989 65 G CA 0.209 45.226 45.100 -0.139 0.000 0.676 65 G HN 0.328 nan 8.290 nan 0.000 0.522 66 D N 0.257 120.404 120.400 -0.421 0.000 2.210 66 D HA 0.621 5.261 4.640 -0.000 0.000 0.249 66 D C 1.487 177.304 176.300 -0.805 0.000 1.078 66 D CA 0.479 54.202 54.000 -0.463 0.000 0.875 66 D CB 1.156 41.769 40.800 -0.310 0.000 1.175 66 D HN 0.314 nan 8.370 nan 0.000 0.440 67 T N 0.124 114.455 114.554 -0.372 0.000 3.111 67 T HA 0.178 4.528 4.350 -0.000 0.000 0.284 67 T C 0.367 175.132 174.700 0.107 0.000 0.983 67 T CA -0.681 61.253 62.100 -0.277 0.000 0.900 67 T CB -0.203 68.519 68.868 -0.244 0.000 1.132 67 T HN 0.270 nan 8.240 nan 0.000 0.531 68 N N 1.999 120.834 118.700 0.225 0.000 2.430 68 N HA 0.277 5.017 4.740 -0.000 0.000 0.292 68 N C 1.068 176.778 175.510 0.333 0.000 1.051 68 N CA -0.542 52.650 53.050 0.237 0.000 0.917 68 N CB 1.696 40.262 38.487 0.133 0.000 1.164 68 N HN 0.480 nan 8.380 nan 0.000 0.484 69 I N 0.985 121.610 120.570 0.092 0.000 3.444 69 I HA 0.113 4.283 4.170 -0.000 0.000 0.287 69 I C 1.565 177.478 176.117 -0.340 0.000 1.302 69 I CA 0.159 61.337 61.300 -0.203 0.000 1.368 69 I CB -0.076 37.732 38.000 -0.320 0.000 1.048 69 I HN 0.373 nan 8.210 nan 0.000 0.487 70 A N 1.811 124.569 122.820 -0.104 0.000 1.883 70 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 70 A C 2.297 179.867 177.584 -0.023 0.000 1.186 70 A CA 1.951 53.959 52.037 -0.049 0.000 0.624 70 A CB -1.178 17.851 19.000 0.048 0.000 0.822 70 A HN 0.709 nan 8.150 nan 0.000 0.444 71 Y N 0.579 120.846 120.300 -0.055 0.000 2.165 71 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 71 Y C 1.930 177.716 175.900 -0.190 0.000 1.155 71 Y CA 1.973 60.041 58.100 -0.053 0.000 1.164 71 Y CB -0.267 38.251 38.460 0.097 0.000 0.978 71 Y HN 0.226 nan 8.280 nan 0.000 0.513 72 L N -0.715 120.281 121.223 -0.378 0.000 2.046 72 L HA -0.271 4.068 4.340 -0.000 0.000 0.208 72 L C 2.433 179.121 176.870 -0.304 0.000 1.077 72 L CA 1.845 56.395 54.840 -0.483 0.000 0.747 72 L CB -0.857 40.889 42.059 -0.521 0.000 0.896 72 L HN 0.392 nan 8.230 nan 0.000 0.432 73 H N -0.319 118.590 119.070 -0.268 0.000 2.387 73 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 73 H C 2.136 177.319 175.328 -0.242 0.000 1.090 73 H CA 0.996 56.923 56.048 -0.201 0.000 1.332 73 H CB 0.196 29.890 29.762 -0.113 0.000 1.386 73 H HN 0.403 nan 8.280 nan 0.000 0.516 74 E N 0.571 120.680 120.200 -0.151 0.000 2.219 74 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 74 E C 0.808 177.208 176.600 -0.333 0.000 0.998 74 E CA 1.191 57.460 56.400 -0.218 0.000 0.818 74 E CB -0.044 29.522 29.700 -0.223 0.000 0.741 74 E HN 0.548 nan 8.360 nan 0.000 0.477 75 N N -0.091 118.302 118.700 -0.512 0.000 2.238 75 N HA 0.126 4.865 4.740 -0.000 0.000 0.222 75 N C -0.926 174.317 175.510 -0.445 0.000 1.133 75 N CA -0.090 52.570 53.050 -0.650 0.000 0.854 75 N CB 0.509 38.189 38.487 -1.346 0.000 1.041 75 N HN 0.090 nan 8.380 nan 0.000 0.510 76 N N -0.643 117.890 118.700 -0.279 0.000 2.754 76 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 76 N C -1.367 174.063 175.510 -0.133 0.000 1.093 76 N CA 0.051 52.992 53.050 -0.181 0.000 0.699 76 N CB -0.935 37.452 38.487 -0.167 0.000 1.016 76 N HN -0.030 nan 8.380 nan 0.000 0.552 77 V N 1.001 120.840 119.914 -0.125 0.000 2.347 77 V HA 0.324 4.444 4.120 -0.000 0.000 0.280 77 V C 1.311 177.439 176.094 0.056 0.000 1.021 77 V CA 0.266 62.538 62.300 -0.047 0.000 0.847 77 V CB 1.459 33.226 31.823 -0.094 0.000 0.990 77 V HN 0.410 nan 8.190 nan 0.000 0.444 78 T N 0.953 115.551 114.554 0.073 0.000 3.085 78 T HA 0.130 4.480 4.350 -0.000 0.000 0.264 78 T C 1.414 176.186 174.700 0.120 0.000 1.019 78 T CA 0.330 62.501 62.100 0.118 0.000 0.910 78 T CB -0.249 68.643 68.868 0.039 0.000 1.059 78 T HN 0.604 nan 8.240 nan 0.000 0.542 79 I N -3.284 117.346 120.570 0.100 0.000 2.700 79 I HA 0.178 4.348 4.170 -0.000 0.000 0.261 79 I C 1.375 177.520 176.117 0.046 0.000 1.219 79 I CA 0.686 62.008 61.300 0.037 0.000 1.463 79 I CB -0.462 37.520 38.000 -0.030 0.000 1.092 79 I HN 0.180 nan 8.210 nan 0.000 0.452 80 W N 1.542 122.967 121.300 0.209 0.000 3.239 80 W HA 0.185 4.845 4.660 -0.000 0.000 0.348 80 W C 1.447 178.169 176.519 0.337 0.000 1.183 80 W CA -0.400 57.161 57.345 0.361 0.000 1.819 80 W CB 0.164 29.726 29.460 0.171 0.000 1.091 80 W HN 0.061 nan 8.180 nan 0.000 0.629 81 D N 0.523 121.112 120.400 0.316 0.000 2.117 81 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 81 D C 1.550 177.853 176.300 0.005 0.000 0.987 81 D CA 1.407 55.513 54.000 0.176 0.000 0.829 81 D CB -0.129 40.738 40.800 0.112 0.000 0.961 81 D HN 0.149 nan 8.370 nan 0.000 0.460 82 E N -0.754 119.243 120.200 -0.338 0.000 2.333 82 E HA -0.101 4.249 4.350 -0.000 0.000 0.198 82 E C 1.270 177.370 176.600 -0.834 0.000 1.007 82 E CA 0.602 56.501 56.400 -0.834 0.000 0.845 82 E CB -0.065 28.704 29.700 -1.552 0.000 0.766 82 E HN 0.512 nan 8.360 nan 0.000 0.507 83 W N -0.531 120.885 121.300 0.193 0.000 2.871 83 W HA 0.502 5.162 4.660 -0.000 0.000 0.340 83 W C 0.360 177.007 176.519 0.213 0.000 1.058 83 W CA -0.418 57.063 57.345 0.226 0.000 1.633 83 W CB 0.014 29.680 29.460 0.342 0.000 1.067 83 W HN -0.102 nan 8.180 nan 0.000 0.554 84 A N 2.386 125.418 122.820 0.354 0.000 2.371 84 A HA 0.282 4.602 4.320 -0.000 0.000 0.257 84 A C 0.335 178.009 177.584 0.150 0.000 1.089 84 A CA -0.059 52.126 52.037 0.247 0.000 0.794 84 A CB 0.286 19.413 19.000 0.212 0.000 1.029 84 A HN 0.158 nan 8.150 nan 0.000 0.488 85 D N 0.338 120.811 120.400 0.121 0.000 2.440 85 D HA 0.017 4.657 4.640 -0.000 0.000 0.269 85 D C 0.872 177.213 176.300 0.068 0.000 1.249 85 D CA 0.012 54.062 54.000 0.082 0.000 1.055 85 D CB 0.082 40.924 40.800 0.069 0.000 1.104 85 D HN 0.631 nan 8.370 nan 0.000 0.561 86 E N -0.974 119.257 120.200 0.051 0.000 2.204 86 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 86 E C 0.857 177.485 176.600 0.047 0.000 0.990 86 E CA 0.992 57.419 56.400 0.044 0.000 0.821 86 E CB -0.198 29.521 29.700 0.033 0.000 0.750 86 E HN 0.487 nan 8.360 nan 0.000 0.477 87 N N -1.057 117.671 118.700 0.047 0.000 2.336 87 N HA 0.105 4.845 4.740 -0.000 0.000 0.189 87 N C 0.636 176.177 175.510 0.051 0.000 1.113 87 N CA 0.343 53.420 53.050 0.045 0.000 0.858 87 N CB 0.990 39.499 38.487 0.037 0.000 0.970 87 N HN 0.226 nan 8.380 nan 0.000 0.471 88 G N 0.617 109.454 108.800 0.061 0.000 2.143 88 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.249 88 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.249 88 G C -0.713 174.233 174.900 0.077 0.000 0.981 88 G CA -0.222 44.913 45.100 0.058 0.000 0.665 88 G HN 0.268 nan 8.290 nan 0.000 0.528 89 D N -0.512 119.935 120.400 0.079 0.000 2.210 89 D HA 0.573 5.213 4.640 -0.000 0.000 0.249 89 D C 1.412 177.769 176.300 0.096 0.000 1.062 89 D CA -0.366 53.679 54.000 0.075 0.000 0.891 89 D CB 1.520 42.348 40.800 0.046 0.000 1.186 89 D HN 0.111 nan 8.370 nan 0.000 0.432 90 L N 0.912 122.181 121.223 0.076 0.000 2.731 90 L HA 0.266 4.606 4.340 -0.000 0.000 0.240 90 L C 1.243 178.119 176.870 0.010 0.000 1.120 90 L CA 0.112 54.999 54.840 0.077 0.000 0.913 90 L CB 0.166 42.240 42.059 0.025 0.000 1.213 90 L HN 0.658 nan 8.230 nan 0.000 0.515 91 G N 1.381 110.170 108.800 -0.018 0.000 2.660 91 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 91 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 91 G C -2.575 172.257 174.900 -0.112 0.000 1.345 91 G CA -0.462 44.604 45.100 -0.056 0.000 0.877 91 G HN -0.020 nan 8.290 nan 0.000 0.549 92 P HA 0.365 nan 4.420 nan 0.000 0.218 92 P C 0.921 178.083 177.300 -0.231 0.000 1.793 92 P CA 0.391 63.389 63.100 -0.170 0.000 0.941 92 P CB -0.196 31.410 31.700 -0.157 0.000 1.919 93 V N -1.620 118.131 119.914 -0.271 0.000 3.698 93 V HA 0.080 4.199 4.120 -0.000 0.000 0.280 93 V C 1.544 177.399 176.094 -0.397 0.000 0.995 93 V CA -0.235 61.831 62.300 -0.391 0.000 1.000 93 V CB -0.985 30.596 31.823 -0.403 0.000 1.248 93 V HN 0.087 nan 8.190 nan 0.000 0.429 94 Y N 1.509 121.571 120.300 -0.397 0.000 1.987 94 Y HA -0.335 4.215 4.550 -0.000 0.000 0.222 94 Y C 2.748 178.201 175.900 -0.745 0.000 1.222 94 Y CA 3.038 60.739 58.100 -0.664 0.000 1.007 94 Y CB -1.847 35.855 38.460 -1.262 0.000 0.811 94 Y HN 0.783 nan 8.280 nan 0.000 0.530 95 G N -0.762 107.694 108.800 -0.573 0.000 2.469 95 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 95 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 95 G C 1.727 176.520 174.900 -0.178 0.000 1.150 95 G CA 1.326 46.160 45.100 -0.443 0.000 0.763 95 G HN 0.305 nan 8.290 nan 0.000 0.561 96 K N -0.099 120.190 120.400 -0.185 0.000 2.057 96 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 96 K C 2.562 179.201 176.600 0.066 0.000 1.049 96 K CA 1.237 57.480 56.287 -0.072 0.000 0.931 96 K CB -0.166 32.268 32.500 -0.110 0.000 0.714 96 K HN 0.229 nan 8.250 nan 0.000 0.440 97 Q N -0.727 119.128 119.800 0.092 0.000 2.172 97 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 97 Q C 1.964 178.265 176.000 0.502 0.000 0.964 97 Q CA 0.981 56.962 55.803 0.297 0.000 0.855 97 Q CB -0.359 28.550 28.738 0.285 0.000 0.918 97 Q HN 0.377 nan 8.270 nan 0.000 0.444 98 W N 1.236 122.639 121.300 0.171 0.000 2.358 98 W HA -0.080 4.579 4.660 -0.000 0.000 0.303 98 W C 1.984 178.602 176.519 0.166 0.000 1.208 98 W CA 0.734 58.194 57.345 0.192 0.000 1.274 98 W CB -0.213 29.377 29.460 0.217 0.000 1.138 98 W HN 0.118 nan 8.180 nan 0.000 0.515 99 R N -1.211 119.505 120.500 0.360 0.000 2.282 99 R HA 0.343 4.683 4.340 -0.000 0.000 0.195 99 R C 0.591 176.980 176.300 0.149 0.000 0.909 99 R CA 0.908 57.130 56.100 0.203 0.000 1.039 99 R CB -0.129 30.230 30.300 0.098 0.000 1.015 99 R HN 0.018 nan 8.270 nan 0.000 0.513 100 A N 0.013 122.953 122.820 0.200 0.000 3.214 100 A HA 0.090 4.409 4.320 -0.000 0.000 0.203 100 A C -0.940 176.855 177.584 0.353 0.000 0.960 100 A CA -0.669 51.505 52.037 0.229 0.000 1.113 100 A CB -0.279 18.757 19.000 0.061 0.000 1.280 100 A HN 0.318 nan 8.150 nan 0.000 0.573 101 W N 3.450 124.826 121.300 0.127 0.000 2.520 101 W HA 0.206 4.866 4.660 -0.000 0.000 0.337 101 W C -2.910 173.628 176.519 0.031 0.000 1.406 101 W CA -0.762 56.630 57.345 0.078 0.000 1.318 101 W CB 0.484 29.981 29.460 0.062 0.000 1.338 101 W HN 0.298 nan 8.180 nan 0.000 0.570 102 P HA 0.182 nan 4.420 nan 0.000 0.286 102 P C -0.392 176.846 177.300 -0.104 0.000 1.261 102 P CA 0.033 63.020 63.100 -0.189 0.000 0.821 102 P CB 1.784 33.352 31.700 -0.220 0.000 1.013 103 T N -1.245 113.254 114.554 -0.091 0.000 2.950 103 T HA 0.476 4.826 4.350 -0.000 0.000 0.288 103 T C -1.998 172.668 174.700 -0.056 0.000 1.035 103 T CA -2.173 59.930 62.100 0.006 0.000 1.028 103 T CB 0.716 69.619 68.868 0.059 0.000 1.109 103 T HN 0.068 nan 8.240 nan 0.000 0.514 104 P HA -0.030 nan 4.420 nan 0.000 0.220 104 P C 0.933 178.215 177.300 -0.031 0.000 1.148 104 P CA 0.881 63.964 63.100 -0.029 0.000 0.803 104 P CB -0.070 31.626 31.700 -0.008 0.000 0.782 105 D N -1.577 118.808 120.400 -0.025 0.000 2.349 105 D HA 0.054 4.694 4.640 -0.000 0.000 0.224 105 D C 1.377 177.658 176.300 -0.031 0.000 1.029 105 D CA 0.684 54.672 54.000 -0.020 0.000 0.879 105 D CB -0.936 39.860 40.800 -0.007 0.000 0.906 105 D HN 0.212 nan 8.370 nan 0.000 0.528 106 G N 0.076 108.835 108.800 -0.068 0.000 2.157 106 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 106 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 106 G C 0.348 175.168 174.900 -0.134 0.000 0.979 106 G CA -0.009 45.041 45.100 -0.085 0.000 0.650 106 G HN 0.474 nan 8.290 nan 0.000 0.529 107 R N -0.653 119.759 120.500 -0.147 0.000 2.541 107 R HA 0.706 5.046 4.340 -0.000 0.000 0.263 107 R C -0.329 175.772 176.300 -0.332 0.000 1.112 107 R CA -0.487 55.557 56.100 -0.094 0.000 1.170 107 R CB 0.486 30.785 30.300 -0.002 0.000 1.167 107 R HN 0.470 nan 8.270 nan 0.000 0.582 108 H N -0.572 118.540 119.070 0.071 0.000 2.806 108 H HA 0.418 4.974 4.556 -0.000 0.000 0.367 108 H C -0.904 174.485 175.328 0.101 0.000 1.136 108 H CA -0.510 55.599 56.048 0.100 0.000 1.178 108 H CB 1.605 31.405 29.762 0.064 0.000 1.718 108 H HN 0.282 nan 8.280 nan 0.000 0.540 109 I N 1.594 122.315 120.570 0.253 0.000 2.406 109 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 109 I C -0.482 175.727 176.117 0.153 0.000 0.999 109 I CA -0.641 60.745 61.300 0.143 0.000 1.124 109 I CB 1.525 39.542 38.000 0.029 0.000 1.289 109 I HN 0.556 nan 8.210 nan 0.000 0.441 110 D N 5.986 126.446 120.400 0.101 0.000 2.479 110 D HA 0.145 4.785 4.640 -0.000 0.000 0.218 110 D C 0.855 177.209 176.300 0.090 0.000 1.131 110 D CA -0.049 54.016 54.000 0.109 0.000 0.916 110 D CB 0.880 41.725 40.800 0.076 0.000 1.022 110 D HN 0.486 nan 8.370 nan 0.000 0.515 111 Q N 2.451 122.303 119.800 0.086 0.000 2.167 111 Q HA -0.102 4.237 4.340 -0.000 0.000 0.202 111 Q C 1.602 177.614 176.000 0.021 0.000 0.970 111 Q CA 0.739 56.540 55.803 -0.004 0.000 0.855 111 Q CB 0.462 29.154 28.738 -0.076 0.000 0.911 111 Q HN 0.584 nan 8.270 nan 0.000 0.438 112 I N 0.414 121.070 120.570 0.143 0.000 2.252 112 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 112 I C 2.122 178.344 176.117 0.175 0.000 1.102 112 I CA 1.381 62.788 61.300 0.178 0.000 1.385 112 I CB -1.377 36.861 38.000 0.397 0.000 1.064 112 I HN 0.168 nan 8.210 nan 0.000 0.414 113 T N 0.811 115.531 114.554 0.277 0.000 2.746 113 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 113 T C 1.939 176.684 174.700 0.076 0.000 1.039 113 T CA 2.068 64.296 62.100 0.214 0.000 1.142 113 T CB -0.289 68.701 68.868 0.204 0.000 0.866 113 T HN 0.342 nan 8.240 nan 0.000 0.444 114 T N 1.771 116.348 114.554 0.039 0.000 2.684 114 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 114 T C 2.138 176.815 174.700 -0.038 0.000 1.036 114 T CA 1.118 63.211 62.100 -0.011 0.000 1.148 114 T CB -0.587 68.257 68.868 -0.040 0.000 0.863 114 T HN 0.143 nan 8.240 nan 0.000 0.436 115 V N 1.669 121.548 119.914 -0.057 0.000 2.343 115 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 115 V C 2.550 178.565 176.094 -0.132 0.000 1.051 115 V CA 1.218 63.456 62.300 -0.104 0.000 1.036 115 V CB -0.599 31.140 31.823 -0.140 0.000 0.654 115 V HN 0.400 nan 8.190 nan 0.000 0.451 116 L N 0.109 121.266 121.223 -0.110 0.000 2.046 116 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 116 L C 2.177 179.004 176.870 -0.072 0.000 1.077 116 L CA 2.194 56.966 54.840 -0.112 0.000 0.747 116 L CB -1.637 40.367 42.059 -0.092 0.000 0.896 116 L HN 0.501 nan 8.230 nan 0.000 0.432 117 N N -0.971 117.705 118.700 -0.040 0.000 2.244 117 N HA -0.186 4.554 4.740 -0.000 0.000 0.183 117 N C 1.778 177.265 175.510 -0.038 0.000 1.016 117 N CA 0.640 53.673 53.050 -0.028 0.000 0.866 117 N CB 0.055 38.536 38.487 -0.010 0.000 0.980 117 N HN 0.439 nan 8.380 nan 0.000 0.430 118 Q N 0.654 120.426 119.800 -0.047 0.000 2.046 118 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 118 Q C 2.063 178.031 176.000 -0.052 0.000 0.975 118 Q CA 0.954 56.730 55.803 -0.045 0.000 0.836 118 Q CB -0.044 28.668 28.738 -0.044 0.000 0.896 118 Q HN 0.397 nan 8.270 nan 0.000 0.428 119 L N 0.506 121.684 121.223 -0.075 0.000 2.083 119 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 119 L C 2.185 179.018 176.870 -0.061 0.000 1.083 119 L CA 1.298 56.090 54.840 -0.079 0.000 0.752 119 L CB -0.224 41.758 42.059 -0.128 0.000 0.899 119 L HN 0.139 nan 8.230 nan 0.000 0.433 120 K N -0.336 120.031 120.400 -0.055 0.000 2.167 120 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 120 K C 1.470 178.051 176.600 -0.033 0.000 1.052 120 K CA 1.318 57.581 56.287 -0.041 0.000 0.956 120 K CB 0.011 32.490 32.500 -0.035 0.000 0.735 120 K HN 0.336 nan 8.250 nan 0.000 0.451 121 N N -0.235 118.446 118.700 -0.032 0.000 2.407 121 N HA -0.047 4.693 4.740 -0.000 0.000 0.182 121 N C -0.275 175.218 175.510 -0.028 0.000 1.079 121 N CA 0.401 53.435 53.050 -0.026 0.000 0.882 121 N CB 0.735 39.210 38.487 -0.022 0.000 1.106 121 N HN -0.060 nan 8.380 nan 0.000 0.461 122 D N -0.282 120.099 120.400 -0.033 0.000 2.849 122 D HA 0.169 4.809 4.640 -0.000 0.000 0.314 122 D C -2.093 174.182 176.300 -0.042 0.000 1.210 122 D CA -1.889 52.091 54.000 -0.034 0.000 0.756 122 D CB 0.772 41.555 40.800 -0.028 0.000 1.222 122 D HN -0.018 nan 8.370 nan 0.000 0.521 123 P HA -0.042 nan 4.420 nan 0.000 0.222 123 P C 0.571 177.816 177.300 -0.092 0.000 1.147 123 P CA 0.668 63.729 63.100 -0.065 0.000 0.790 123 P CB 0.552 32.212 31.700 -0.067 0.000 0.780 124 D N -0.454 119.895 120.400 -0.084 0.000 2.349 124 D HA -0.011 4.629 4.640 -0.000 0.000 0.224 124 D C 0.789 177.051 176.300 -0.063 0.000 1.029 124 D CA 0.438 54.378 54.000 -0.100 0.000 0.879 124 D CB -0.151 40.603 40.800 -0.076 0.000 0.906 124 D HN 0.116 nan 8.370 nan 0.000 0.528 125 S N 0.355 116.032 115.700 -0.040 0.000 2.552 125 S HA 0.019 4.489 4.470 -0.000 0.000 0.289 125 S C 1.105 175.713 174.600 0.013 0.000 1.304 125 S CA -0.176 58.016 58.200 -0.013 0.000 1.063 125 S CB 0.647 63.839 63.200 -0.012 0.000 0.848 125 S HN 0.093 nan 8.310 nan 0.000 0.499 126 R N 2.764 123.280 120.500 0.027 0.000 2.388 126 R HA 0.210 4.550 4.340 -0.000 0.000 0.247 126 R C 0.786 177.113 176.300 0.046 0.000 0.931 126 R CA 0.131 56.266 56.100 0.058 0.000 1.082 126 R CB 0.180 30.514 30.300 0.056 0.000 1.135 126 R HN 0.548 nan 8.270 nan 0.000 0.525 127 R N 0.518 121.032 120.500 0.023 0.000 2.613 127 R HA 0.282 4.621 4.340 -0.000 0.000 0.361 127 R C -0.241 176.047 176.300 -0.021 0.000 1.072 127 R CA -0.116 55.984 56.100 -0.000 0.000 1.089 127 R CB 0.657 30.949 30.300 -0.013 0.000 1.343 127 R HN 0.066 nan 8.270 nan 0.000 0.571 128 I N 2.223 122.800 120.570 0.012 0.000 2.243 128 I HA 0.237 4.406 4.170 -0.000 0.000 0.297 128 I C -0.240 175.877 176.117 -0.000 0.000 1.161 128 I CA 0.214 61.532 61.300 0.031 0.000 1.298 128 I CB 0.071 38.134 38.000 0.105 0.000 1.475 128 I HN 0.007 nan 8.210 nan 0.000 0.561 129 I N 5.006 125.488 120.570 -0.146 0.000 2.647 129 I HA 0.465 4.635 4.170 -0.000 0.000 0.295 129 I C -0.624 175.184 176.117 -0.514 0.000 1.078 129 I CA -0.947 60.124 61.300 -0.383 0.000 1.048 129 I CB 2.866 40.617 38.000 -0.416 0.000 1.239 129 I HN -0.002 nan 8.210 nan 0.000 0.421 130 V N 3.715 123.100 119.914 -0.881 0.000 2.540 130 V HA 0.443 4.563 4.120 -0.000 0.000 0.302 130 V C -0.297 175.324 176.094 -0.788 0.000 1.035 130 V CA -0.501 61.242 62.300 -0.928 0.000 0.873 130 V CB 1.799 32.707 31.823 -1.524 0.000 0.992 130 V HN 0.740 nan 8.190 nan 0.000 0.428 131 S N 2.844 118.354 115.700 -0.317 0.000 2.502 131 S HA 0.687 5.157 4.470 -0.000 0.000 0.304 131 S C 0.724 175.594 174.600 0.450 0.000 1.097 131 S CA 0.179 58.448 58.200 0.115 0.000 1.045 131 S CB 1.797 65.175 63.200 0.297 0.000 1.019 131 S HN 0.981 nan 8.310 nan 0.000 0.481 132 A N 4.610 127.767 122.820 0.563 0.000 2.238 132 A HA 0.197 4.517 4.320 -0.000 0.000 0.210 132 A C 0.730 178.539 177.584 0.376 0.000 1.179 132 A CA -0.323 52.022 52.037 0.514 0.000 0.827 132 A CB -0.076 19.207 19.000 0.472 0.000 0.856 132 A HN 0.873 nan 8.150 nan 0.000 0.488 133 W N 2.194 123.701 121.300 0.345 0.000 1.606 133 W HA 0.188 4.847 4.660 -0.000 0.000 0.455 133 W C -0.278 176.358 176.519 0.195 0.000 0.711 133 W CA -0.463 57.018 57.345 0.227 0.000 1.876 133 W CB -0.536 29.069 29.460 0.242 0.000 1.776 133 W HN 0.401 nan 8.180 nan 0.000 0.229 134 N N 2.398 120.940 118.700 -0.264 0.000 2.602 134 N HA 0.069 4.809 4.740 -0.000 0.000 0.238 134 N C 1.054 176.259 175.510 -0.508 0.000 1.084 134 N CA -0.298 52.362 53.050 -0.651 0.000 0.952 134 N CB 0.892 38.650 38.487 -1.215 0.000 1.244 134 N HN 0.011 nan 8.380 nan 0.000 0.512 135 V N 3.087 122.841 119.914 -0.267 0.000 2.380 135 V HA -0.213 3.907 4.120 -0.000 0.000 0.251 135 V C 2.266 178.224 176.094 -0.226 0.000 1.063 135 V CA 2.221 64.392 62.300 -0.215 0.000 1.055 135 V CB -0.708 31.141 31.823 0.043 0.000 0.657 135 V HN 0.821 nan 8.190 nan 0.000 0.455 136 G N -1.200 107.468 108.800 -0.220 0.000 2.679 136 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.212 136 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.212 136 G C 1.239 176.001 174.900 -0.230 0.000 1.137 136 G CA 0.311 45.298 45.100 -0.189 0.000 0.787 136 G HN 0.579 nan 8.290 nan 0.000 0.534 137 E N -0.436 119.575 120.200 -0.315 0.000 2.562 137 E HA 0.202 4.552 4.350 -0.000 0.000 0.214 137 E C 2.055 178.483 176.600 -0.286 0.000 0.979 137 E CA -0.337 55.889 56.400 -0.290 0.000 1.002 137 E CB 0.352 29.847 29.700 -0.342 0.000 1.048 137 E HN 0.347 nan 8.360 nan 0.000 0.488 138 L N 2.059 123.083 121.223 -0.333 0.000 2.081 138 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 138 L C 2.204 178.951 176.870 -0.204 0.000 1.080 138 L CA 1.686 56.322 54.840 -0.341 0.000 0.754 138 L CB -0.532 41.285 42.059 -0.404 0.000 0.893 138 L HN 0.171 nan 8.230 nan 0.000 0.433 139 D N -0.230 120.079 120.400 -0.152 0.000 2.350 139 D HA -0.178 4.462 4.640 -0.000 0.000 0.216 139 D C 1.572 177.826 176.300 -0.076 0.000 0.968 139 D CA 1.018 54.964 54.000 -0.090 0.000 0.894 139 D CB -0.128 40.631 40.800 -0.067 0.000 0.909 139 D HN 0.309 nan 8.370 nan 0.000 0.520 140 K N -0.891 119.448 120.400 -0.102 0.000 2.353 140 K HA 0.234 4.554 4.320 -0.000 0.000 0.195 140 K C 0.666 177.221 176.600 -0.075 0.000 1.031 140 K CA -0.150 56.089 56.287 -0.080 0.000 1.079 140 K CB 0.508 32.952 32.500 -0.092 0.000 0.857 140 K HN 0.150 nan 8.250 nan 0.000 0.535 141 M N 0.266 119.804 119.600 -0.102 0.000 2.249 141 M HA 0.173 4.653 4.480 -0.000 0.000 0.351 141 M C 1.204 177.495 176.300 -0.015 0.000 1.180 141 M CA -0.260 54.982 55.300 -0.096 0.000 1.127 141 M CB 1.456 33.952 32.600 -0.174 0.000 1.546 141 M HN 0.053 nan 8.290 nan 0.000 0.461 142 A N 2.983 125.830 122.820 0.044 0.000 1.933 142 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 142 A C 0.472 178.153 177.584 0.161 0.000 1.175 142 A CA 1.441 53.573 52.037 0.158 0.000 0.628 142 A CB 0.087 19.262 19.000 0.291 0.000 0.814 142 A HN 0.555 nan 8.150 nan 0.000 0.444 143 L N -2.463 118.815 121.223 0.092 0.000 2.434 143 L HA 0.665 5.005 4.340 -0.000 0.000 0.260 143 L C 0.113 176.974 176.870 -0.016 0.000 0.983 143 L CA -0.658 54.216 54.840 0.056 0.000 0.820 143 L CB 1.368 43.444 42.059 0.027 0.000 1.361 143 L HN 0.207 nan 8.230 nan 0.000 0.410 144 A N 3.747 126.570 122.820 0.005 0.000 2.407 144 A HA 0.638 4.957 4.320 -0.000 0.000 0.248 144 A C -2.293 175.312 177.584 0.036 0.000 1.082 144 A CA -0.862 51.144 52.037 -0.052 0.000 0.785 144 A CB -0.659 18.382 19.000 0.068 0.000 1.020 144 A HN 0.519 nan 8.150 nan 0.000 0.489 145 P HA 0.153 nan 4.420 nan 0.000 0.267 145 P C 0.260 177.779 177.300 0.366 0.000 1.209 145 P CA -0.258 62.819 63.100 -0.037 0.000 0.763 145 P CB 0.448 32.114 31.700 -0.056 0.000 0.816 146 C N 1.785 121.355 119.300 0.449 0.000 2.544 146 C HA -0.040 4.419 4.460 -0.000 0.000 0.280 146 C C 1.234 176.536 174.990 0.519 0.000 1.295 146 C CA 0.542 59.845 59.018 0.474 0.000 1.702 146 C CB -1.846 26.186 27.740 0.487 0.000 2.090 146 C HN 0.683 nan 8.230 nan 0.000 0.493 147 H N -0.313 119.120 119.070 0.605 0.000 2.969 147 H HA 0.594 5.150 4.556 -0.000 0.000 0.269 147 H C 0.490 176.225 175.328 0.679 0.000 1.223 147 H CA 0.208 56.575 56.048 0.532 0.000 1.400 147 H CB 0.391 30.458 29.762 0.510 0.000 1.500 147 H HN 0.251 nan 8.280 nan 0.000 0.486 148 A N 3.727 126.904 122.820 0.595 0.000 2.014 148 A HA 0.210 4.530 4.320 -0.000 0.000 0.210 148 A C -0.039 177.962 177.584 0.694 0.000 1.188 148 A CA 0.165 52.583 52.037 0.634 0.000 0.731 148 A CB 0.194 19.520 19.000 0.543 0.000 0.858 148 A HN 0.623 nan 8.150 nan 0.000 0.464 149 F N 0.222 120.440 119.950 0.446 0.000 2.623 149 F HA 0.511 5.038 4.527 -0.000 0.000 0.323 149 F C -1.702 174.282 175.800 0.307 0.000 1.158 149 F CA -1.617 56.563 58.000 0.300 0.000 1.030 149 F CB 1.281 40.375 39.000 0.157 0.000 1.280 149 F HN 0.191 nan 8.300 nan 0.000 0.474 150 F N 3.308 123.078 119.950 -0.299 0.000 2.613 150 F HA 0.744 5.271 4.527 -0.000 0.000 0.310 150 F C -1.575 173.963 175.800 -0.436 0.000 1.085 150 F CA -0.935 56.891 58.000 -0.289 0.000 0.945 150 F CB 1.807 40.662 39.000 -0.241 0.000 1.298 150 F HN 0.573 nan 8.300 nan 0.000 0.455 151 Q N 1.960 121.621 119.800 -0.233 0.000 2.347 151 Q HA 0.597 4.937 4.340 -0.000 0.000 0.271 151 Q C -2.149 173.671 176.000 -0.300 0.000 1.064 151 Q CA -0.662 55.001 55.803 -0.232 0.000 0.800 151 Q CB 2.266 30.963 28.738 -0.068 0.000 1.304 151 Q HN 0.718 nan 8.270 nan 0.000 0.438 152 F N 1.897 121.898 119.950 0.084 0.000 2.440 152 F HA 0.592 5.119 4.527 -0.000 0.000 0.328 152 F C -0.625 175.286 175.800 0.184 0.000 1.070 152 F CA -0.565 57.518 58.000 0.139 0.000 1.011 152 F CB 1.287 40.344 39.000 0.094 0.000 1.226 152 F HN 0.517 nan 8.300 nan 0.000 0.491 153 Y N 0.335 120.775 120.300 0.232 0.000 2.519 153 Y HA 0.677 5.227 4.550 -0.000 0.000 0.336 153 Y C -1.996 173.971 175.900 0.112 0.000 1.089 153 Y CA -1.062 57.112 58.100 0.124 0.000 1.025 153 Y CB 1.664 40.172 38.460 0.079 0.000 1.318 153 Y HN 0.349 nan 8.280 nan 0.000 0.452 154 V N 4.565 124.272 119.914 -0.344 0.000 2.531 154 V HA 0.951 5.071 4.120 -0.000 0.000 0.301 154 V C -0.812 175.037 176.094 -0.410 0.000 1.034 154 V CA -0.216 61.944 62.300 -0.233 0.000 0.865 154 V CB 1.219 32.965 31.823 -0.127 0.000 0.995 154 V HN 0.958 nan 8.190 nan 0.000 0.424 155 A N 2.733 125.458 122.820 -0.158 0.000 2.488 155 A HA 0.735 5.055 4.320 -0.000 0.000 0.298 155 A C -0.447 177.139 177.584 0.003 0.000 1.044 155 A CA -0.511 51.476 52.037 -0.084 0.000 0.693 155 A CB 1.199 20.214 19.000 0.025 0.000 1.272 155 A HN 0.812 nan 8.150 nan 0.000 0.402 156 D N 1.169 121.565 120.400 -0.007 0.000 2.689 156 D HA -0.154 4.486 4.640 -0.000 0.000 0.237 156 D C 1.186 177.492 176.300 0.011 0.000 1.148 156 D CA 3.042 57.047 54.000 0.008 0.000 0.656 156 D CB -1.240 39.575 40.800 0.025 0.000 1.050 156 D HN 2.189 nan 8.370 nan 0.000 0.426 157 G N -0.710 108.089 108.800 -0.002 0.000 2.155 157 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.257 157 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.257 157 G C 0.246 175.153 174.900 0.012 0.000 0.983 157 G CA 0.823 45.923 45.100 0.001 0.000 0.676 157 G HN 0.513 nan 8.290 nan 0.000 0.528 158 K N -0.595 119.821 120.400 0.026 0.000 2.270 158 K HA 0.643 4.963 4.320 -0.000 0.000 0.255 158 K C -0.631 176.014 176.600 0.075 0.000 0.936 158 K CA -1.083 55.233 56.287 0.049 0.000 0.809 158 K CB 2.212 34.752 32.500 0.067 0.000 1.131 158 K HN 0.082 nan 8.250 nan 0.000 0.427 159 L N 2.092 123.365 121.223 0.082 0.000 2.265 159 L HA 0.312 4.652 4.340 -0.000 0.000 0.288 159 L C -0.809 176.185 176.870 0.207 0.000 1.058 159 L CA 0.439 55.363 54.840 0.140 0.000 0.809 159 L CB 1.197 43.318 42.059 0.103 0.000 1.179 159 L HN 0.512 nan 8.230 nan 0.000 0.429 160 S N 3.529 119.404 115.700 0.292 0.000 2.621 160 S HA 0.685 5.155 4.470 -0.000 0.000 0.302 160 S C -1.174 173.618 174.600 0.320 0.000 1.093 160 S CA -0.611 57.759 58.200 0.283 0.000 1.017 160 S CB 1.631 64.967 63.200 0.226 0.000 1.077 160 S HN 0.818 nan 8.310 nan 0.000 0.517 161 C N 2.047 121.490 119.300 0.240 0.000 2.609 161 C HA 0.676 5.136 4.460 -0.000 0.000 0.313 161 C C -1.002 174.031 174.990 0.073 0.000 1.175 161 C CA -0.341 58.724 59.018 0.078 0.000 1.434 161 C CB 0.997 28.784 27.740 0.078 0.000 2.005 161 C HN 0.974 nan 8.230 nan 0.000 0.471 162 Q N 3.565 123.328 119.800 -0.063 0.000 2.337 162 Q HA 0.724 5.063 4.340 -0.000 0.000 0.266 162 Q C -1.582 174.369 176.000 -0.081 0.000 1.023 162 Q CA -0.650 55.071 55.803 -0.138 0.000 0.829 162 Q CB 1.798 30.454 28.738 -0.137 0.000 1.306 162 Q HN 0.793 nan 8.270 nan 0.000 0.449 163 L N 4.136 125.259 121.223 -0.167 0.000 2.322 163 L HA 0.439 4.779 4.340 -0.000 0.000 0.281 163 L C -1.892 174.865 176.870 -0.189 0.000 1.014 163 L CA -0.478 54.281 54.840 -0.136 0.000 0.815 163 L CB 1.341 43.265 42.059 -0.226 0.000 1.247 163 L HN 0.704 nan 8.230 nan 0.000 0.421 164 Y N 4.128 124.380 120.300 -0.080 0.000 2.434 164 Y HA 0.419 4.969 4.550 -0.000 0.000 0.341 164 Y C -0.277 175.589 175.900 -0.056 0.000 0.965 164 Y CA -0.102 57.916 58.100 -0.136 0.000 1.205 164 Y CB 0.823 39.260 38.460 -0.038 0.000 1.121 164 Y HN 0.737 nan 8.280 nan 0.000 0.507 165 Q N 6.296 125.736 119.800 -0.600 0.000 2.431 165 Q HA 0.241 4.581 4.340 -0.000 0.000 0.249 165 Q C 0.793 176.613 176.000 -0.301 0.000 1.025 165 Q CA -0.677 55.014 55.803 -0.187 0.000 0.835 165 Q CB 0.703 29.472 28.738 0.052 0.000 1.207 165 Q HN 0.938 nan 8.270 nan 0.000 0.490 166 R N 1.198 121.696 120.500 -0.004 0.000 2.189 166 R HA 0.067 4.407 4.340 -0.000 0.000 0.223 166 R C 0.243 176.632 176.300 0.148 0.000 1.092 166 R CA 0.783 56.938 56.100 0.091 0.000 0.989 166 R CB 0.284 30.692 30.300 0.181 0.000 0.876 166 R HN 0.269 nan 8.270 nan 0.000 0.457 167 S N -0.867 114.958 115.700 0.208 0.000 2.603 167 S HA 0.440 4.910 4.470 -0.000 0.000 0.274 167 S C -1.829 172.943 174.600 0.286 0.000 1.168 167 S CA -0.824 57.558 58.200 0.304 0.000 0.963 167 S CB 1.735 65.143 63.200 0.346 0.000 1.078 167 S HN 0.344 nan 8.310 nan 0.000 0.477 168 C N 4.940 124.323 119.300 0.137 0.000 2.442 168 C HA 0.538 4.998 4.460 -0.000 0.000 0.335 168 C C -0.769 173.928 174.990 -0.489 0.000 1.134 168 C CA -0.671 58.355 59.018 0.013 0.000 1.344 168 C CB 0.422 28.302 27.740 0.233 0.000 1.956 168 C HN 0.943 nan 8.230 nan 0.000 0.438 169 D N 4.440 124.755 120.400 -0.143 0.000 2.359 169 D HA 0.097 4.736 4.640 -0.000 0.000 0.250 169 D C 1.156 177.484 176.300 0.047 0.000 1.264 169 D CA 0.246 54.258 54.000 0.019 0.000 0.911 169 D CB 1.258 42.298 40.800 0.399 0.000 1.056 169 D HN 0.485 nan 8.370 nan 0.000 0.499 170 V N 4.750 124.648 119.914 -0.026 0.000 2.407 170 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 170 V C 1.943 178.123 176.094 0.142 0.000 1.055 170 V CA 1.391 63.681 62.300 -0.015 0.000 1.049 170 V CB -0.690 31.054 31.823 -0.130 0.000 0.662 170 V HN 0.564 nan 8.190 nan 0.000 0.455 171 F N -0.265 119.761 119.950 0.126 0.000 2.118 171 F HA -0.033 4.494 4.527 -0.000 0.000 0.293 171 F C 1.999 177.832 175.800 0.054 0.000 1.102 171 F CA 1.698 59.765 58.000 0.112 0.000 1.247 171 F CB 0.012 39.034 39.000 0.037 0.000 1.017 171 F HN -0.032 nan 8.300 nan 0.000 0.475 172 L N -0.775 120.515 121.223 0.112 0.000 2.168 172 L HA 0.108 4.448 4.340 -0.000 0.000 0.203 172 L C 2.602 179.378 176.870 -0.157 0.000 1.078 172 L CA 1.102 55.897 54.840 -0.075 0.000 0.780 172 L CB -1.145 40.972 42.059 0.097 0.000 0.939 172 L HN 0.317 nan 8.230 nan 0.000 0.451 173 G N -0.252 108.538 108.800 -0.016 0.000 2.408 173 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.213 173 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.213 173 G C 1.478 176.402 174.900 0.039 0.000 1.177 173 G CA 0.137 45.236 45.100 -0.002 0.000 0.802 173 G HN 0.119 nan 8.290 nan 0.000 0.533 174 L N 1.821 123.060 121.223 0.026 0.000 2.042 174 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 174 L C -0.094 176.725 176.870 -0.086 0.000 1.076 174 L CA 1.859 56.681 54.840 -0.031 0.000 0.749 174 L CB -0.933 41.074 42.059 -0.086 0.000 0.893 174 L HN 0.095 nan 8.230 nan 0.000 0.432 175 P HA -0.151 nan 4.420 nan 0.000 0.217 175 P C 1.537 178.799 177.300 -0.063 0.000 1.150 175 P CA 1.417 64.374 63.100 -0.237 0.000 0.832 175 P CB -0.112 31.415 31.700 -0.289 0.000 0.787 176 F N 0.071 119.907 119.950 -0.190 0.000 2.113 176 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 176 F C 2.015 177.741 175.800 -0.122 0.000 1.103 176 F CA 1.474 59.392 58.000 -0.136 0.000 1.248 176 F CB -1.577 37.376 39.000 -0.078 0.000 0.999 176 F HN -0.080 nan 8.300 nan 0.000 0.475 177 N N 0.251 119.034 118.700 0.138 0.000 2.104 177 N HA -0.186 4.553 4.740 -0.000 0.000 0.190 177 N C 1.909 177.458 175.510 0.064 0.000 1.024 177 N CA 1.572 54.697 53.050 0.126 0.000 0.853 177 N CB -0.280 38.348 38.487 0.236 0.000 1.008 177 N HN 0.173 nan 8.380 nan 0.000 0.424 178 I N 0.830 121.365 120.570 -0.059 0.000 2.179 178 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 178 I C 2.428 178.276 176.117 -0.448 0.000 1.088 178 I CA 0.971 62.154 61.300 -0.196 0.000 1.357 178 I CB -0.377 37.414 38.000 -0.349 0.000 1.051 178 I HN 0.177 nan 8.210 nan 0.000 0.409 179 A N -0.337 122.234 122.820 -0.415 0.000 1.933 179 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 179 A C 2.482 179.881 177.584 -0.307 0.000 1.175 179 A CA 2.196 53.956 52.037 -0.462 0.000 0.628 179 A CB -0.798 17.997 19.000 -0.342 0.000 0.814 179 A HN 0.404 nan 8.150 nan 0.000 0.444 180 S N -1.622 113.910 115.700 -0.281 0.000 2.348 180 S HA -0.183 4.287 4.470 -0.000 0.000 0.221 180 S C 1.919 176.280 174.600 -0.398 0.000 1.033 180 S CA 1.683 59.708 58.200 -0.293 0.000 1.010 180 S CB -0.535 62.512 63.200 -0.255 0.000 0.891 180 S HN 0.611 nan 8.310 nan 0.000 0.442 181 Y N 1.583 121.628 120.300 -0.425 0.000 2.242 181 Y HA 0.054 4.603 4.550 -0.000 0.000 0.291 181 Y C 2.688 178.276 175.900 -0.520 0.000 1.137 181 Y CA 0.873 58.637 58.100 -0.559 0.000 1.181 181 Y CB -0.666 37.249 38.460 -0.908 0.000 0.989 181 Y HN 0.379 nan 8.280 nan 0.000 0.527 182 A N 0.047 122.574 122.820 -0.489 0.000 1.902 182 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 182 A C 2.274 179.942 177.584 0.139 0.000 1.181 182 A CA 1.447 53.353 52.037 -0.219 0.000 0.623 182 A CB -1.026 17.675 19.000 -0.499 0.000 0.818 182 A HN 0.506 nan 8.150 nan 0.000 0.443 183 L N -1.039 120.236 121.223 0.086 0.000 2.012 183 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 183 L C 2.546 179.388 176.870 -0.046 0.000 1.073 183 L CA 1.943 56.785 54.840 0.003 0.000 0.748 183 L CB -0.337 41.575 42.059 -0.244 0.000 0.891 183 L HN 0.484 nan 8.230 nan 0.000 0.431 184 L N -0.595 120.580 121.223 -0.079 0.000 2.042 184 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 184 L C 2.339 179.264 176.870 0.091 0.000 1.076 184 L CA 1.608 56.437 54.840 -0.019 0.000 0.749 184 L CB -0.501 41.541 42.059 -0.028 0.000 0.893 184 L HN 0.003 nan 8.230 nan 0.000 0.432 185 V N -0.504 119.505 119.914 0.159 0.000 2.343 185 V HA -0.336 3.783 4.120 -0.000 0.000 0.247 185 V C 2.548 178.696 176.094 0.089 0.000 1.051 185 V CA 2.019 64.436 62.300 0.196 0.000 1.036 185 V CB -0.961 30.981 31.823 0.198 0.000 0.654 185 V HN 0.575 nan 8.190 nan 0.000 0.451 186 H N -0.862 118.243 119.070 0.059 0.000 2.353 186 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 186 H C 2.382 177.716 175.328 0.010 0.000 1.090 186 H CA 2.017 58.094 56.048 0.049 0.000 1.327 186 H CB -0.030 29.762 29.762 0.051 0.000 1.383 186 H HN 0.389 nan 8.280 nan 0.000 0.508 187 M N -0.428 119.201 119.600 0.048 0.000 2.099 187 M HA -0.168 4.312 4.480 -0.000 0.000 0.262 187 M C 2.439 178.735 176.300 -0.007 0.000 1.067 187 M CA 1.255 56.486 55.300 -0.115 0.000 1.124 187 M CB -0.085 32.272 32.600 -0.405 0.000 1.353 187 M HN 0.120 nan 8.290 nan 0.000 0.410 188 M N 0.284 119.863 119.600 -0.036 0.000 2.080 188 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 188 M C 2.532 178.799 176.300 -0.054 0.000 1.068 188 M CA 1.985 57.234 55.300 -0.086 0.000 1.109 188 M CB -1.572 30.915 32.600 -0.189 0.000 1.342 188 M HN 0.375 nan 8.290 nan 0.000 0.405 189 A N -0.433 122.377 122.820 -0.016 0.000 1.902 189 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 189 A C 2.162 179.757 177.584 0.019 0.000 1.181 189 A CA 2.026 54.059 52.037 -0.006 0.000 0.623 189 A CB -0.861 18.129 19.000 -0.017 0.000 0.818 189 A HN 0.636 nan 8.150 nan 0.000 0.443 190 Q N -1.093 118.743 119.800 0.060 0.000 2.050 190 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 190 Q C 2.070 178.111 176.000 0.068 0.000 0.980 190 Q CA 1.625 57.481 55.803 0.089 0.000 0.840 190 Q CB -0.154 28.685 28.738 0.168 0.000 0.898 190 Q HN 0.611 nan 8.270 nan 0.000 0.424 191 Q N -0.750 119.093 119.800 0.072 0.000 2.291 191 Q HA -0.089 4.250 4.340 -0.000 0.000 0.205 191 Q C 1.606 177.603 176.000 -0.006 0.000 0.970 191 Q CA 0.895 56.718 55.803 0.033 0.000 0.876 191 Q CB 0.066 28.819 28.738 0.024 0.000 0.935 191 Q HN 0.453 nan 8.270 nan 0.000 0.455 192 C N 0.818 120.109 119.300 -0.015 0.000 2.974 192 C HA 0.111 4.571 4.460 -0.000 0.000 0.282 192 C C 0.007 174.987 174.990 -0.016 0.000 1.292 192 C CA -0.690 58.310 59.018 -0.029 0.000 1.710 192 C CB -0.453 27.254 27.740 -0.055 0.000 2.036 192 C HN 0.448 nan 8.230 nan 0.000 0.629 193 D N 1.188 121.586 120.400 -0.003 0.000 2.708 193 D HA -0.153 4.487 4.640 -0.000 0.000 0.236 193 D C -0.299 176.001 176.300 -0.001 0.000 1.146 193 D CA 0.907 54.908 54.000 0.001 0.000 0.662 193 D CB -1.071 39.727 40.800 -0.003 0.000 1.059 193 D HN 0.476 nan 8.370 nan 0.000 0.428 194 L N -0.199 121.024 121.223 0.000 0.000 2.319 194 L HA 0.387 4.727 4.340 -0.000 0.000 0.267 194 L C 1.020 177.893 176.870 0.005 0.000 1.011 194 L CA -1.036 53.804 54.840 0.000 0.000 0.818 194 L CB 1.496 43.552 42.059 -0.004 0.000 1.316 194 L HN -0.240 nan 8.230 nan 0.000 0.432 195 E N 0.806 121.010 120.200 0.007 0.000 2.312 195 E HA 0.303 4.653 4.350 -0.000 0.000 0.259 195 E C -0.638 175.956 176.600 -0.010 0.000 1.122 195 E CA -0.509 55.894 56.400 0.004 0.000 0.922 195 E CB 1.738 31.448 29.700 0.016 0.000 1.109 195 E HN 0.331 nan 8.360 nan 0.000 0.442 196 V N -1.220 118.667 119.914 -0.045 0.000 2.546 196 V HA 0.716 4.836 4.120 -0.000 0.000 0.284 196 V C 0.582 176.681 176.094 0.009 0.000 1.050 196 V CA 0.053 62.306 62.300 -0.078 0.000 0.981 196 V CB 1.009 32.654 31.823 -0.297 0.000 0.990 196 V HN 0.657 nan 8.190 nan 0.000 0.474 197 G N 3.229 112.063 108.800 0.058 0.000 3.441 197 G HA2 0.393 4.353 3.960 -0.000 0.000 0.195 197 G HA3 0.393 4.353 3.960 -0.000 0.000 0.195 197 G C -0.613 174.358 174.900 0.118 0.000 1.633 197 G CA -0.347 44.812 45.100 0.098 0.000 0.895 197 G HN 0.719 nan 8.290 nan 0.000 0.654 198 D N -0.341 120.143 120.400 0.139 0.000 2.198 198 D HA 0.436 5.076 4.640 -0.000 0.000 0.247 198 D C -1.410 175.039 176.300 0.247 0.000 1.010 198 D CA -0.283 53.811 54.000 0.157 0.000 0.880 198 D CB 2.397 43.240 40.800 0.072 0.000 1.209 198 D HN 0.043 nan 8.370 nan 0.000 0.451 199 F N 1.826 121.867 119.950 0.152 0.000 2.385 199 F HA 0.344 4.871 4.527 -0.000 0.000 0.360 199 F C -0.898 175.028 175.800 0.208 0.000 1.122 199 F CA -0.816 57.288 58.000 0.175 0.000 1.090 199 F CB 0.857 39.974 39.000 0.196 0.000 1.150 199 F HN -0.040 nan 8.300 nan 0.000 0.472 200 V N 7.051 126.654 119.914 -0.517 0.000 2.370 200 V HA 0.144 4.264 4.120 -0.000 0.000 0.283 200 V C -1.018 174.597 176.094 -0.798 0.000 1.023 200 V CA -0.729 61.273 62.300 -0.497 0.000 0.857 200 V CB 1.048 32.696 31.823 -0.292 0.000 0.985 200 V HN 0.820 nan 8.190 nan 0.000 0.443 201 W N 4.641 125.527 121.300 -0.689 0.000 2.376 201 W HA 0.647 5.307 4.660 -0.000 0.000 0.312 201 W C -0.164 176.203 176.519 -0.254 0.000 1.060 201 W CA -0.128 56.931 57.345 -0.476 0.000 1.221 201 W CB 1.616 31.003 29.460 -0.120 0.000 1.281 201 W HN 0.524 nan 8.180 nan 0.000 0.456 202 T N 4.971 118.857 114.554 -1.114 0.000 2.812 202 T HA 0.591 4.940 4.350 -0.000 0.000 0.282 202 T C -0.096 173.589 174.700 -1.691 0.000 0.990 202 T CA -0.506 60.963 62.100 -1.051 0.000 0.960 202 T CB 1.341 69.876 68.868 -0.554 0.000 0.948 202 T HN 0.578 nan 8.240 nan 0.000 0.438 203 G N 1.052 108.951 108.800 -1.501 0.000 2.388 203 G HA2 0.601 4.560 3.960 -0.000 0.000 0.330 203 G HA3 0.601 4.560 3.960 -0.000 0.000 0.330 203 G C 0.528 175.013 174.900 -0.692 0.000 1.142 203 G CA -0.560 43.877 45.100 -1.106 0.000 0.908 203 G HN 0.802 nan 8.290 nan 0.000 0.473 204 G N 0.106 108.578 108.800 -0.547 0.000 2.908 204 G HA2 0.152 4.112 3.960 -0.000 0.000 0.188 204 G HA3 0.152 4.112 3.960 -0.000 0.000 0.188 204 G C -0.045 174.926 174.900 0.117 0.000 1.903 204 G CA 0.001 44.960 45.100 -0.236 0.000 0.883 204 G HN 0.567 nan 8.290 nan 0.000 0.515 205 D N 1.335 121.937 120.400 0.336 0.000 2.344 205 D HA 0.286 4.926 4.640 -0.000 0.000 0.253 205 D C -0.654 175.840 176.300 0.323 0.000 1.255 205 D CA 0.258 54.483 54.000 0.375 0.000 0.894 205 D CB 0.228 41.216 40.800 0.313 0.000 1.067 205 D HN -0.021 nan 8.370 nan 0.000 0.492 206 T N 5.698 120.389 114.554 0.229 0.000 2.809 206 T HA 0.302 4.651 4.350 -0.000 0.000 0.296 206 T C -0.256 174.458 174.700 0.025 0.000 1.015 206 T CA -0.752 61.395 62.100 0.078 0.000 0.954 206 T CB 0.758 69.704 68.868 0.129 0.000 0.950 206 T HN 0.435 nan 8.240 nan 0.000 0.450 207 H N 1.899 120.970 119.070 0.001 0.000 2.928 207 H HA 0.650 5.206 4.556 -0.000 0.000 0.371 207 H C -1.689 173.585 175.328 -0.091 0.000 1.186 207 H CA -1.340 54.657 56.048 -0.085 0.000 1.134 207 H CB 1.289 30.945 29.762 -0.178 0.000 1.824 207 H HN 0.343 nan 8.280 nan 0.000 0.554 208 L N 2.413 123.652 121.223 0.027 0.000 2.333 208 L HA 0.282 4.622 4.340 -0.000 0.000 0.280 208 L C -0.723 176.131 176.870 -0.027 0.000 1.004 208 L CA -0.987 53.883 54.840 0.049 0.000 0.820 208 L CB 1.162 43.240 42.059 0.032 0.000 1.247 208 L HN 0.495 nan 8.230 nan 0.000 0.416 209 Y N 0.990 121.308 120.300 0.031 0.000 2.480 209 Y HA -0.108 4.441 4.550 -0.000 0.000 0.338 209 Y C 1.810 177.625 175.900 -0.142 0.000 1.220 209 Y CA 0.677 58.684 58.100 -0.154 0.000 1.430 209 Y CB 1.127 39.302 38.460 -0.475 0.000 1.311 209 Y HN 0.746 nan 8.280 nan 0.000 0.575 210 S N 0.704 116.444 115.700 0.066 0.000 2.419 210 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 210 S C 1.065 175.679 174.600 0.024 0.000 1.019 210 S CA 1.444 59.664 58.200 0.033 0.000 0.982 210 S CB -0.419 62.803 63.200 0.036 0.000 0.789 210 S HN 0.835 nan 8.310 nan 0.000 0.490 211 N N 0.257 118.956 118.700 -0.002 0.000 2.276 211 N HA 0.059 4.799 4.740 -0.000 0.000 0.212 211 N C 0.329 175.903 175.510 0.107 0.000 1.127 211 N CA -0.059 52.999 53.050 0.014 0.000 0.834 211 N CB -0.971 37.514 38.487 -0.004 0.000 1.014 211 N HN 0.703 nan 8.380 nan 0.000 0.491 212 H N -0.719 118.324 119.070 -0.045 0.000 2.674 212 H HA 0.305 4.861 4.556 -0.000 0.000 0.274 212 H C 1.044 176.242 175.328 -0.216 0.000 1.121 212 H CA -0.482 55.447 56.048 -0.199 0.000 1.132 212 H CB 0.661 30.317 29.762 -0.176 0.000 1.606 212 H HN 0.015 nan 8.280 nan 0.000 0.558 213 M N 0.514 120.113 119.600 -0.003 0.000 2.175 213 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 213 M C 1.203 177.476 176.300 -0.044 0.000 1.063 213 M CA 1.203 56.462 55.300 -0.068 0.000 1.119 213 M CB -0.389 32.218 32.600 0.012 0.000 1.377 213 M HN 0.301 nan 8.290 nan 0.000 0.415 214 D N 0.327 120.739 120.400 0.020 0.000 2.117 214 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 214 D C 2.104 178.394 176.300 -0.017 0.000 0.987 214 D CA 1.212 55.247 54.000 0.059 0.000 0.829 214 D CB -0.239 40.574 40.800 0.021 0.000 0.961 214 D HN 0.356 nan 8.370 nan 0.000 0.460 215 Q N -0.063 119.642 119.800 -0.158 0.000 2.124 215 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 215 Q C 2.208 178.116 176.000 -0.153 0.000 0.977 215 Q CA 1.391 57.035 55.803 -0.265 0.000 0.850 215 Q CB -0.454 27.818 28.738 -0.775 0.000 0.901 215 Q HN 0.185 nan 8.270 nan 0.000 0.429 216 T N -0.049 114.389 114.554 -0.193 0.000 2.777 216 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 216 T C 1.361 175.998 174.700 -0.104 0.000 1.040 216 T CA 1.286 63.320 62.100 -0.110 0.000 1.141 216 T CB -0.249 68.500 68.868 -0.198 0.000 0.868 216 T HN 0.369 nan 8.240 nan 0.000 0.444 217 H N 0.537 119.606 119.070 -0.002 0.000 2.357 217 H HA 0.036 4.592 4.556 -0.000 0.000 0.301 217 H C 2.308 177.638 175.328 0.003 0.000 1.082 217 H CA 1.021 57.069 56.048 0.000 0.000 1.342 217 H CB -0.653 29.105 29.762 -0.006 0.000 1.389 217 H HN 0.184 nan 8.280 nan 0.000 0.511 218 L N 1.294 122.586 121.223 0.115 0.000 2.012 218 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 218 L C 2.521 179.418 176.870 0.046 0.000 1.073 218 L CA 1.801 56.681 54.840 0.066 0.000 0.748 218 L CB -0.745 41.344 42.059 0.050 0.000 0.891 218 L HN 0.161 nan 8.230 nan 0.000 0.431 219 Q N -0.959 118.884 119.800 0.070 0.000 2.119 219 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 219 Q C 2.263 178.277 176.000 0.022 0.000 0.972 219 Q CA 1.579 57.418 55.803 0.060 0.000 0.847 219 Q CB -0.155 28.685 28.738 0.170 0.000 0.903 219 Q HN 0.613 nan 8.270 nan 0.000 0.433 220 L N 0.546 121.793 121.223 0.039 0.000 2.265 220 L HA -0.131 4.208 4.340 -0.000 0.000 0.215 220 L C 2.387 179.268 176.870 0.019 0.000 1.117 220 L CA 1.134 55.991 54.840 0.029 0.000 0.782 220 L CB -0.338 41.743 42.059 0.037 0.000 0.914 220 L HN 0.306 nan 8.230 nan 0.000 0.441 221 S N -0.821 114.889 115.700 0.017 0.000 2.561 221 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 221 S C 0.949 175.532 174.600 -0.029 0.000 0.977 221 S CA -0.086 58.118 58.200 0.007 0.000 0.926 221 S CB -0.078 63.134 63.200 0.019 0.000 0.769 221 S HN 0.322 nan 8.310 nan 0.000 0.533 222 R N 1.296 121.739 120.500 -0.094 0.000 2.540 222 R HA 0.458 4.798 4.340 -0.000 0.000 0.287 222 R C -0.560 175.664 176.300 -0.127 0.000 0.980 222 R CA -0.594 55.365 56.100 -0.234 0.000 0.966 222 R CB 0.804 30.732 30.300 -0.620 0.000 1.106 222 R HN 0.307 nan 8.270 nan 0.000 0.480 223 E N 3.748 123.942 120.200 -0.010 0.000 2.249 223 E HA 0.232 4.582 4.350 -0.000 0.000 0.280 223 E C -2.119 174.577 176.600 0.161 0.000 1.016 223 E CA -1.956 54.496 56.400 0.086 0.000 0.830 223 E CB 1.291 31.057 29.700 0.110 0.000 1.081 223 E HN 0.334 nan 8.360 nan 0.000 0.395 224 P HA 0.146 nan 4.420 nan 0.000 0.271 224 P C -0.439 176.938 177.300 0.129 0.000 1.233 224 P CA -0.104 63.075 63.100 0.131 0.000 0.789 224 P CB 0.917 32.679 31.700 0.103 0.000 0.951 225 R N 0.724 121.291 120.500 0.112 0.000 2.873 225 R HA 0.561 4.901 4.340 -0.000 0.000 0.264 225 R C -2.102 174.242 176.300 0.074 0.000 1.026 225 R CA -1.986 54.156 56.100 0.069 0.000 1.002 225 R CB -0.120 30.194 30.300 0.024 0.000 1.174 225 R HN 0.348 nan 8.270 nan 0.000 0.488 226 P HA -0.042 nan 4.420 nan 0.000 0.265 226 P C -0.572 176.784 177.300 0.092 0.000 1.187 226 P CA 0.185 63.328 63.100 0.071 0.000 0.766 226 P CB 0.405 32.139 31.700 0.056 0.000 0.820 227 L N 4.744 126.027 121.223 0.101 0.000 2.461 227 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 227 L C -1.421 175.527 176.870 0.131 0.000 1.197 227 L CA -1.626 53.286 54.840 0.120 0.000 0.836 227 L CB -0.109 42.012 42.059 0.103 0.000 1.105 227 L HN 0.340 nan 8.230 nan 0.000 0.477 228 P HA 0.182 nan 4.420 nan 0.000 0.277 228 P C -1.242 176.121 177.300 0.105 0.000 1.276 228 P CA -0.538 62.642 63.100 0.133 0.000 0.788 228 P CB 0.854 32.635 31.700 0.136 0.000 1.114 229 K N 0.129 120.554 120.400 0.042 0.000 2.323 229 K HA 0.453 4.773 4.320 -0.000 0.000 0.259 229 K C -0.681 175.852 176.600 -0.112 0.000 0.947 229 K CA -0.835 55.459 56.287 0.012 0.000 0.819 229 K CB 0.621 33.134 32.500 0.021 0.000 1.109 229 K HN 0.285 nan 8.250 nan 0.000 0.429 230 L N 4.756 125.854 121.223 -0.209 0.000 2.319 230 L HA 0.464 4.804 4.340 -0.000 0.000 0.280 230 L C -0.897 175.840 176.870 -0.221 0.000 1.099 230 L CA 0.242 54.829 54.840 -0.422 0.000 0.828 230 L CB 0.187 41.749 42.059 -0.827 0.000 1.150 230 L HN 0.587 nan 8.230 nan 0.000 0.442 231 I N 6.557 127.019 120.570 -0.181 0.000 2.406 231 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 231 I C -0.487 175.583 176.117 -0.078 0.000 0.999 231 I CA -0.519 60.723 61.300 -0.097 0.000 1.124 231 I CB 1.504 39.454 38.000 -0.083 0.000 1.289 231 I HN 0.473 nan 8.210 nan 0.000 0.441 232 I N 6.528 127.078 120.570 -0.034 0.000 2.304 232 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 232 I C 0.924 176.992 176.117 -0.082 0.000 1.018 232 I CA -0.399 60.871 61.300 -0.051 0.000 1.260 232 I CB 1.266 39.301 38.000 0.059 0.000 1.390 232 I HN 0.621 nan 8.210 nan 0.000 0.475 233 K N 4.867 125.176 120.400 -0.151 0.000 2.400 233 K HA 0.158 4.478 4.320 -0.000 0.000 0.194 233 K C 0.621 177.152 176.600 -0.115 0.000 1.033 233 K CA 0.368 56.580 56.287 -0.125 0.000 1.021 233 K CB 0.442 32.854 32.500 -0.147 0.000 0.808 233 K HN 0.472 nan 8.250 nan 0.000 0.505 234 R N 1.115 121.533 120.500 -0.137 0.000 2.535 234 R HA 0.151 4.491 4.340 -0.000 0.000 0.274 234 R C -1.817 174.398 176.300 -0.142 0.000 1.090 234 R CA -0.593 55.428 56.100 -0.133 0.000 0.930 234 R CB 1.430 31.634 30.300 -0.159 0.000 1.223 234 R HN -0.188 nan 8.270 nan 0.000 0.441 235 K N 5.820 126.149 120.400 -0.120 0.000 2.268 235 K HA 0.360 4.680 4.320 -0.000 0.000 0.276 235 K C -2.120 174.350 176.600 -0.218 0.000 1.080 235 K CA -1.704 54.504 56.287 -0.132 0.000 0.910 235 K CB 1.005 33.470 32.500 -0.057 0.000 1.163 235 K HN 0.340 nan 8.250 nan 0.000 0.465 236 P HA 0.067 nan 4.420 nan 0.000 0.279 236 P C 0.107 177.270 177.300 -0.229 0.000 1.282 236 P CA -0.349 62.536 63.100 -0.357 0.000 0.788 236 P CB 0.741 32.098 31.700 -0.572 0.000 1.139 237 E N -0.640 119.471 120.200 -0.149 0.000 2.208 237 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 237 E C 0.147 176.716 176.600 -0.050 0.000 0.988 237 E CA 0.548 56.904 56.400 -0.074 0.000 0.828 237 E CB 0.164 29.842 29.700 -0.037 0.000 0.763 237 E HN 0.514 nan 8.360 nan 0.000 0.478 238 S N -1.591 114.068 115.700 -0.067 0.000 2.615 238 S HA 0.125 4.594 4.470 -0.000 0.000 0.269 238 S C 0.392 174.957 174.600 -0.058 0.000 1.161 238 S CA -0.705 57.474 58.200 -0.035 0.000 0.817 238 S CB 0.635 63.873 63.200 0.064 0.000 1.131 238 S HN 0.048 nan 8.310 nan 0.000 0.467 239 I N 0.400 120.879 120.570 -0.152 0.000 2.657 239 I HA 0.131 4.301 4.170 -0.000 0.000 0.261 239 I C 0.636 176.673 176.117 -0.132 0.000 1.212 239 I CA 1.223 62.438 61.300 -0.141 0.000 1.453 239 I CB -0.650 37.078 38.000 -0.454 0.000 1.092 239 I HN 0.629 nan 8.210 nan 0.000 0.452 240 F N -0.221 119.847 119.950 0.196 0.000 2.732 240 F HA 0.201 4.728 4.527 -0.000 0.000 0.303 240 F C 1.418 177.300 175.800 0.137 0.000 1.110 240 F CA -0.033 58.069 58.000 0.170 0.000 1.355 240 F CB -0.338 38.729 39.000 0.112 0.000 1.081 240 F HN 0.079 nan 8.300 nan 0.000 0.565 241 D N -1.501 119.018 120.400 0.198 0.000 2.479 241 D HA 0.039 4.679 4.640 -0.000 0.000 0.218 241 D C -0.008 176.271 176.300 -0.034 0.000 1.177 241 D CA 0.089 54.124 54.000 0.059 0.000 0.830 241 D CB 0.175 40.956 40.800 -0.032 0.000 1.014 241 D HN 0.127 nan 8.370 nan 0.000 0.503 242 Y N 1.084 121.444 120.300 0.100 0.000 2.357 242 Y HA 0.225 4.774 4.550 -0.000 0.000 0.340 242 Y C 1.348 177.323 175.900 0.125 0.000 1.260 242 Y CA 0.122 58.272 58.100 0.083 0.000 1.425 242 Y CB 0.771 39.352 38.460 0.202 0.000 1.326 242 Y HN -0.393 nan 8.280 nan 0.000 0.580 243 R N 1.110 121.740 120.500 0.216 0.000 2.808 243 R HA 0.158 4.498 4.340 -0.000 0.000 0.272 243 R C 0.478 176.914 176.300 0.226 0.000 0.995 243 R CA -0.975 55.261 56.100 0.228 0.000 0.917 243 R CB 0.704 31.085 30.300 0.135 0.000 1.217 243 R HN 0.737 nan 8.270 nan 0.000 0.471 244 F N 2.787 122.820 119.950 0.138 0.000 2.115 244 F HA -0.236 4.290 4.527 -0.000 0.000 0.300 244 F C 1.773 177.606 175.800 0.055 0.000 1.092 244 F CA 2.094 60.134 58.000 0.067 0.000 1.245 244 F CB 0.298 39.248 39.000 -0.083 0.000 0.995 244 F HN 0.520 nan 8.300 nan 0.000 0.481 245 E N -0.604 119.530 120.200 -0.111 0.000 2.482 245 E HA -0.129 4.220 4.350 -0.000 0.000 0.196 245 E C 1.214 177.624 176.600 -0.317 0.000 1.047 245 E CA 0.816 57.066 56.400 -0.250 0.000 0.869 245 E CB -0.744 28.926 29.700 -0.050 0.000 0.836 245 E HN 0.475 nan 8.360 nan 0.000 0.520 246 D N 0.294 120.437 120.400 -0.428 0.000 2.312 246 D HA 0.000 4.640 4.640 -0.000 0.000 0.211 246 D C -0.192 175.651 176.300 -0.762 0.000 0.964 246 D CA 0.551 54.177 54.000 -0.622 0.000 0.877 246 D CB -0.069 40.260 40.800 -0.785 0.000 0.924 246 D HN 0.177 nan 8.370 nan 0.000 0.515 247 F N 0.295 120.086 119.950 -0.266 0.000 2.482 247 F HA 0.454 4.981 4.527 -0.000 0.000 0.331 247 F C 0.464 176.042 175.800 -0.370 0.000 1.115 247 F CA -1.086 56.721 58.000 -0.322 0.000 0.955 247 F CB 1.880 40.657 39.000 -0.372 0.000 1.136 247 F HN -0.425 nan 8.300 nan 0.000 0.452 248 E N 2.359 122.477 120.200 -0.138 0.000 2.293 248 E HA 0.585 4.935 4.350 -0.000 0.000 0.270 248 E C -1.729 174.747 176.600 -0.206 0.000 0.879 248 E CA -0.785 55.512 56.400 -0.173 0.000 0.756 248 E CB 2.277 31.894 29.700 -0.137 0.000 1.208 248 E HN 0.518 nan 8.360 nan 0.000 0.428 249 I N 3.345 123.794 120.570 -0.202 0.000 2.362 249 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 249 I C -0.843 175.221 176.117 -0.088 0.000 0.994 249 I CA -0.323 60.847 61.300 -0.215 0.000 1.158 249 I CB 0.890 38.714 38.000 -0.293 0.000 1.315 249 I HN 0.508 nan 8.210 nan 0.000 0.451 250 E N 6.113 126.275 120.200 -0.063 0.000 2.191 250 E HA 0.656 5.006 4.350 -0.000 0.000 0.274 250 E C 0.432 177.053 176.600 0.035 0.000 0.948 250 E CA -0.615 55.781 56.400 -0.008 0.000 0.802 250 E CB 1.337 31.026 29.700 -0.018 0.000 1.137 250 E HN 0.907 nan 8.360 nan 0.000 0.397 251 G N 1.899 110.731 108.800 0.054 0.000 2.176 251 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.252 251 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.252 251 G C -0.726 174.254 174.900 0.132 0.000 1.024 251 G CA 0.408 45.549 45.100 0.068 0.000 0.755 251 G HN 0.573 nan 8.290 nan 0.000 0.507 252 Y N 1.234 121.526 120.300 -0.012 0.000 2.452 252 Y HA 0.541 5.091 4.550 -0.000 0.000 0.348 252 Y C 0.019 175.913 175.900 -0.011 0.000 0.985 252 Y CA -1.510 56.585 58.100 -0.007 0.000 1.214 252 Y CB 1.341 39.794 38.460 -0.011 0.000 1.136 252 Y HN 0.096 nan 8.280 nan 0.000 0.523 253 D N 8.730 128.981 120.400 -0.248 0.000 2.795 253 D HA 0.285 4.925 4.640 -0.000 0.000 0.335 253 D C -2.905 173.160 176.300 -0.392 0.000 1.262 253 D CA -1.988 51.844 54.000 -0.280 0.000 0.885 253 D CB 0.566 41.288 40.800 -0.130 0.000 1.047 253 D HN 0.292 nan 8.370 nan 0.000 0.500 254 P HA 0.170 nan 4.420 nan 0.000 0.279 254 P C 0.145 177.303 177.300 -0.235 0.000 1.252 254 P CA -0.382 62.459 63.100 -0.432 0.000 0.811 254 P CB 1.174 32.506 31.700 -0.614 0.000 1.035 255 H N 0.310 119.297 119.070 -0.139 0.000 2.822 255 H HA 0.116 4.672 4.556 -0.000 0.000 0.373 255 H C -1.778 173.504 175.328 -0.076 0.000 1.223 255 H CA -0.674 55.327 56.048 -0.078 0.000 1.436 255 H CB -0.571 29.170 29.762 -0.036 0.000 1.439 255 H HN 0.284 nan 8.280 nan 0.000 0.618 256 P HA -0.012 nan 4.420 nan 0.000 0.269 256 P C 0.203 177.525 177.300 0.036 0.000 1.209 256 P CA -0.053 63.071 63.100 0.040 0.000 0.776 256 P CB 0.332 32.060 31.700 0.047 0.000 0.876 257 G N 2.120 110.924 108.800 0.008 0.000 2.484 257 G HA2 0.262 4.222 3.960 -0.000 0.000 0.235 257 G HA3 0.262 4.222 3.960 -0.000 0.000 0.235 257 G C -0.474 174.451 174.900 0.043 0.000 1.282 257 G CA -0.275 44.822 45.100 -0.005 0.000 0.857 257 G HN 0.419 nan 8.290 nan 0.000 0.571 258 I N 1.725 122.341 120.570 0.078 0.000 2.436 258 I HA 0.260 4.429 4.170 -0.000 0.000 0.289 258 I C -0.205 176.015 176.117 0.172 0.000 1.010 258 I CA -0.959 60.428 61.300 0.146 0.000 1.098 258 I CB 2.045 40.210 38.000 0.274 0.000 1.266 258 I HN 0.165 nan 8.210 nan 0.000 0.434 259 K N 5.285 125.743 120.400 0.095 0.000 2.201 259 K HA 0.809 5.129 4.320 -0.000 0.000 0.278 259 K C -0.629 175.983 176.600 0.020 0.000 1.027 259 K CA -0.374 55.955 56.287 0.069 0.000 0.909 259 K CB 2.014 34.538 32.500 0.040 0.000 1.062 259 K HN 0.734 nan 8.250 nan 0.000 0.465 260 A N 3.989 126.824 122.820 0.026 0.000 2.549 260 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 260 A C -2.685 174.923 177.584 0.039 0.000 1.061 260 A CA -1.271 50.724 52.037 -0.071 0.000 0.690 260 A CB 1.284 20.006 19.000 -0.463 0.000 1.287 260 A HN 0.476 nan 8.150 nan 0.000 0.402 261 P HA 0.385 nan 4.420 nan 0.000 0.279 261 P C -0.356 177.036 177.300 0.153 0.000 1.239 261 P CA -0.206 62.946 63.100 0.087 0.000 0.789 261 P CB 1.443 33.169 31.700 0.043 0.000 0.933 262 V N 2.353 122.310 119.914 0.072 0.000 2.607 262 V HA 0.479 4.599 4.120 -0.000 0.000 0.289 262 V C 0.098 176.159 176.094 -0.056 0.000 1.053 262 V CA -0.531 61.804 62.300 0.058 0.000 0.996 262 V CB 0.834 32.730 31.823 0.122 0.000 0.995 262 V HN 0.796 nan 8.190 nan 0.000 0.476 263 A N 7.683 130.378 122.820 -0.208 0.000 2.309 263 A HA 0.620 4.940 4.320 -0.000 0.000 0.290 263 A C -0.089 177.501 177.584 0.011 0.000 1.206 263 A CA -0.429 51.448 52.037 -0.266 0.000 0.850 263 A CB -0.031 18.509 19.000 -0.768 0.000 1.118 263 A HN 0.804 nan 8.150 nan 0.000 0.523 264 I N 0.000 120.595 120.570 0.042 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.386 61.300 0.142 0.000 1.566 264 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494