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 2zlt_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.145 176.094 0.085 0.000 1.182 1 V CA 0.000 62.382 62.300 0.136 0.000 1.235 1 V CB 0.000 31.987 31.823 0.274 0.000 1.184 2 L N 2.404 123.655 121.223 0.047 0.000 1.344 2 L HA 0.875 5.216 4.340 0.000 0.000 0.054 2 L C 1.069 177.949 176.870 0.017 0.000 1.599 2 L CA 1.273 56.131 54.840 0.029 0.000 1.066 2 L CB -0.636 41.439 42.059 0.027 0.000 2.082 2 L HN 2.215 nan 8.230 nan 0.000 0.423 3 S N 0.811 116.519 115.700 0.014 0.000 2.585 3 S HA 0.571 5.041 4.470 0.000 0.000 0.273 3 S C 1.553 176.155 174.600 0.004 0.000 1.339 3 S CA 0.892 59.096 58.200 0.007 0.000 1.028 3 S CB 1.241 64.444 63.200 0.004 0.000 0.906 3 S HN 2.310 nan 8.310 nan 0.000 0.528 4 A N 3.152 125.972 122.820 0.000 0.000 1.903 4 A HA -0.011 4.310 4.320 0.000 0.000 0.219 4 A C 2.466 180.047 177.584 -0.005 0.000 1.191 4 A CA 2.307 54.342 52.037 -0.003 0.000 0.638 4 A CB -1.781 17.217 19.000 -0.004 0.000 0.823 4 A HN 1.511 nan 8.150 nan 0.000 0.451 5 A N -0.555 122.263 122.820 -0.003 0.000 1.933 5 A HA -0.165 4.156 4.320 0.000 0.000 0.218 5 A C 1.796 179.378 177.584 -0.004 0.000 1.175 5 A CA 1.821 53.855 52.037 -0.004 0.000 0.628 5 A CB -0.493 18.505 19.000 -0.004 0.000 0.814 5 A HN 0.504 nan 8.150 nan 0.000 0.444 6 D N -0.160 120.241 120.400 0.000 0.000 2.123 6 D HA -0.088 4.552 4.640 0.000 0.000 0.200 6 D C 1.905 178.201 176.300 -0.007 0.000 0.976 6 D CA 1.213 55.216 54.000 0.006 0.000 0.831 6 D CB -0.241 40.572 40.800 0.021 0.000 0.974 6 D HN 0.487 nan 8.370 nan 0.000 0.469 7 K N 0.198 120.591 120.400 -0.012 0.000 2.057 7 K HA -0.076 4.245 4.320 0.000 0.000 0.207 7 K C 2.151 178.725 176.600 -0.042 0.000 1.049 7 K CA 1.151 57.417 56.287 -0.034 0.000 0.931 7 K CB -0.170 32.316 32.500 -0.024 0.000 0.714 7 K HN 0.037 nan 8.250 nan 0.000 0.440 8 T N 1.190 115.729 114.554 -0.024 0.000 2.708 8 T HA -0.111 4.239 4.350 0.000 0.000 0.266 8 T C 1.546 176.238 174.700 -0.015 0.000 1.037 8 T CA 1.467 63.555 62.100 -0.019 0.000 1.146 8 T CB -0.356 68.505 68.868 -0.011 0.000 0.865 8 T HN 0.339 nan 8.240 nan 0.000 0.435 9 N N 0.428 119.121 118.700 -0.011 0.000 2.120 9 N HA -0.094 4.647 4.740 0.000 0.000 0.188 9 N C 1.872 177.381 175.510 -0.002 0.000 1.024 9 N CA 0.922 53.972 53.050 -0.001 0.000 0.852 9 N CB -0.188 38.300 38.487 0.001 0.000 1.003 9 N HN 0.122 nan 8.380 nan 0.000 0.424 10 V N 1.633 121.521 119.914 -0.043 0.000 2.307 10 V HA -0.217 3.904 4.120 0.000 0.000 0.245 10 V C 2.068 178.109 176.094 -0.088 0.000 1.045 10 V CA 1.611 63.839 62.300 -0.119 0.000 1.024 10 V CB -0.394 31.242 31.823 -0.310 0.000 0.651 10 V HN 0.252 nan 8.190 nan 0.000 0.449 11 K N 0.253 120.603 120.400 -0.083 0.000 2.063 11 K HA -0.186 4.134 4.320 0.000 0.000 0.208 11 K C 2.292 178.919 176.600 0.045 0.000 1.048 11 K CA 1.634 57.905 56.287 -0.027 0.000 0.928 11 K CB -0.458 32.019 32.500 -0.038 0.000 0.713 11 K HN 0.484 nan 8.250 nan 0.000 0.442 12 A N 1.371 124.211 122.820 0.033 0.000 1.873 12 A HA -0.104 4.216 4.320 0.000 0.000 0.215 12 A C 2.376 180.007 177.584 0.078 0.000 1.186 12 A CA 1.832 53.896 52.037 0.046 0.000 0.616 12 A CB -0.755 18.262 19.000 0.029 0.000 0.823 12 A HN 0.340 nan 8.150 nan 0.000 0.442 13 A N -1.770 121.111 122.820 0.102 0.000 1.902 13 A HA -0.186 4.134 4.320 0.000 0.000 0.217 13 A C 2.134 179.833 177.584 0.192 0.000 1.181 13 A CA 1.263 53.389 52.037 0.148 0.000 0.623 13 A CB -0.852 18.258 19.000 0.183 0.000 0.818 13 A HN 0.814 nan 8.150 nan 0.000 0.443 14 W N 1.398 122.690 121.300 -0.013 0.000 2.425 14 W HA -0.164 4.496 4.660 -0.000 0.000 0.277 14 W C 2.606 179.129 176.519 0.006 0.000 1.231 14 W CA 1.596 58.939 57.345 -0.004 0.000 1.248 14 W CB -0.023 29.396 29.460 -0.069 0.000 1.117 14 W HN 0.582 nan 8.180 nan 0.000 0.568 15 S N 0.777 116.551 115.700 0.122 0.000 2.382 15 S HA -0.235 4.235 4.470 0.000 0.000 0.228 15 S C 1.579 176.167 174.600 -0.020 0.000 1.027 15 S CA 1.483 59.705 58.200 0.036 0.000 0.991 15 S CB -0.422 62.802 63.200 0.040 0.000 0.823 15 S HN 0.163 nan 8.310 nan 0.000 0.469 16 K N 0.607 121.006 120.400 -0.002 0.000 2.217 16 K HA 0.184 4.504 4.320 0.000 0.000 0.202 16 K C 1.960 178.547 176.600 -0.022 0.000 1.051 16 K CA 0.856 57.145 56.287 0.003 0.000 0.952 16 K CB -0.296 32.230 32.500 0.044 0.000 0.736 16 K HN 0.276 nan 8.250 nan 0.000 0.453 17 V N 0.184 120.012 119.914 -0.143 0.000 2.323 17 V HA -0.082 4.038 4.120 0.000 0.000 0.244 17 V C 1.648 177.558 176.094 -0.305 0.000 1.041 17 V CA 1.608 63.762 62.300 -0.244 0.000 1.025 17 V CB -1.033 30.320 31.823 -0.782 0.000 0.656 17 V HN 0.628 nan 8.190 nan 0.000 0.451 18 G N 0.424 109.023 108.800 -0.336 0.000 2.622 18 G HA2 -0.337 3.623 3.960 0.000 0.000 0.307 18 G HA3 -0.337 3.623 3.960 0.000 0.000 0.307 18 G C 1.033 175.747 174.900 -0.310 0.000 1.226 18 G CA 0.433 45.379 45.100 -0.258 0.000 0.997 18 G HN 1.024 nan 8.290 nan 0.000 0.551 19 G N -0.991 107.590 108.800 -0.365 0.000 2.848 19 G HA2 0.231 4.191 3.960 0.000 0.000 0.208 19 G HA3 0.231 4.191 3.960 0.000 0.000 0.208 19 G C 1.041 175.670 174.900 -0.453 0.000 1.152 19 G CA 1.282 46.165 45.100 -0.361 0.000 0.789 19 G HN 0.757 nan 8.290 nan 0.000 0.531 20 H N 0.151 118.956 119.070 -0.442 0.000 2.539 20 H HA 0.303 4.859 4.556 0.000 0.000 0.269 20 H C 2.441 177.246 175.328 -0.872 0.000 0.980 20 H CA 0.302 55.907 56.048 -0.738 0.000 1.152 20 H CB 0.143 29.219 29.762 -1.144 0.000 1.407 20 H HN 0.365 nan 8.280 nan 0.000 0.564 21 A N 0.934 123.486 122.820 -0.446 0.000 1.892 21 A HA -0.158 4.162 4.320 0.000 0.000 0.218 21 A C 2.777 180.301 177.584 -0.100 0.000 1.188 21 A CA 1.762 53.645 52.037 -0.255 0.000 0.631 21 A CB -1.117 17.858 19.000 -0.042 0.000 0.822 21 A HN 0.458 nan 8.150 nan 0.000 0.447 22 G N -0.617 108.126 108.800 -0.094 0.000 2.446 22 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 22 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 22 G C 1.437 176.306 174.900 -0.052 0.000 1.168 22 G CA 1.034 46.107 45.100 -0.044 0.000 0.771 22 G HN 0.672 nan 8.290 nan 0.000 0.551 23 E N -0.364 119.758 120.200 -0.129 0.000 2.077 23 E HA -0.133 4.217 4.350 0.000 0.000 0.193 23 E C 2.206 178.813 176.600 0.012 0.000 0.989 23 E CA 1.004 57.346 56.400 -0.096 0.000 0.800 23 E CB -0.294 29.298 29.700 -0.180 0.000 0.746 23 E HN 0.733 nan 8.360 nan 0.000 0.452 24 Y N 0.137 120.368 120.300 -0.115 0.000 2.293 24 Y HA -0.108 4.442 4.550 0.001 0.000 0.291 24 Y C 2.660 178.541 175.900 -0.032 0.000 1.137 24 Y CA 0.073 58.105 58.100 -0.114 0.000 1.202 24 Y CB -0.222 38.154 38.460 -0.140 0.000 0.990 24 Y HN 0.141 nan 8.280 nan 0.000 0.537 25 G N 0.257 109.144 108.800 0.145 0.000 2.418 25 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 25 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 25 G C 1.853 176.789 174.900 0.059 0.000 1.158 25 G CA 0.952 46.112 45.100 0.101 0.000 0.771 25 G HN 0.439 nan 8.290 nan 0.000 0.545 26 A N 0.662 123.516 122.820 0.058 0.000 1.902 26 A HA -0.033 4.287 4.320 0.000 0.000 0.217 26 A C 2.164 179.781 177.584 0.055 0.000 1.181 26 A CA 2.042 54.114 52.037 0.058 0.000 0.623 26 A CB -0.474 18.556 19.000 0.050 0.000 0.818 26 A HN 0.487 nan 8.150 nan 0.000 0.443 27 E N -0.181 120.062 120.200 0.070 0.000 2.072 27 E HA -0.095 4.255 4.350 0.000 0.000 0.191 27 E C 2.116 178.731 176.600 0.025 0.000 0.985 27 E CA 0.971 57.415 56.400 0.073 0.000 0.801 27 E CB -0.256 29.510 29.700 0.109 0.000 0.750 27 E HN 0.525 nan 8.360 nan 0.000 0.452 28 A N 1.087 123.914 122.820 0.011 0.000 1.902 28 A HA -0.157 4.164 4.320 0.000 0.000 0.217 28 A C 2.194 179.710 177.584 -0.113 0.000 1.181 28 A CA 1.145 53.162 52.037 -0.034 0.000 0.623 28 A CB -0.673 18.323 19.000 -0.007 0.000 0.818 28 A HN 0.311 nan 8.150 nan 0.000 0.443 29 L N -0.901 120.229 121.223 -0.156 0.000 2.012 29 L HA -0.240 4.100 4.340 0.000 0.000 0.210 29 L C 2.680 179.268 176.870 -0.471 0.000 1.073 29 L CA 1.982 56.569 54.840 -0.421 0.000 0.748 29 L CB -0.559 41.325 42.059 -0.292 0.000 0.891 29 L HN 0.592 nan 8.230 nan 0.000 0.431 30 E N 0.349 120.493 120.200 -0.093 0.000 2.058 30 E HA -0.258 4.092 4.350 0.000 0.000 0.194 30 E C 2.364 178.986 176.600 0.036 0.000 0.997 30 E CA 1.341 57.787 56.400 0.077 0.000 0.801 30 E CB 0.070 29.852 29.700 0.136 0.000 0.746 30 E HN 0.342 nan 8.360 nan 0.000 0.450 31 R N -0.105 120.388 120.500 -0.011 0.000 2.096 31 R HA -0.125 4.216 4.340 0.000 0.000 0.235 31 R C 2.534 178.853 176.300 0.032 0.000 1.127 31 R CA 1.625 57.725 56.100 0.000 0.000 0.968 31 R CB -0.316 29.974 30.300 -0.018 0.000 0.861 31 R HN 0.363 nan 8.270 nan 0.000 0.440 32 M N 0.002 119.590 119.600 -0.021 0.000 2.099 32 M HA -0.147 4.333 4.480 0.000 0.000 0.262 32 M C 1.305 177.683 176.300 0.131 0.000 1.067 32 M CA 1.763 57.106 55.300 0.072 0.000 1.124 32 M CB -0.002 32.505 32.600 -0.154 0.000 1.353 32 M HN 0.011 nan 8.290 nan 0.000 0.410 33 F N 0.298 120.309 119.950 0.103 0.000 2.171 33 F HA -0.179 4.348 4.527 0.001 0.000 0.300 33 F C 2.050 177.886 175.800 0.059 0.000 1.090 33 F CA 0.903 58.950 58.000 0.078 0.000 1.293 33 F CB -1.028 37.987 39.000 0.026 0.000 1.013 33 F HN 0.165 nan 8.300 nan 0.000 0.486 34 L N -0.438 120.906 121.223 0.201 0.000 2.095 34 L HA 0.097 4.437 4.340 0.000 0.000 0.204 34 L C 2.632 179.485 176.870 -0.027 0.000 1.080 34 L CA 1.827 56.715 54.840 0.080 0.000 0.759 34 L CB -1.806 40.281 42.059 0.046 0.000 0.914 34 L HN 0.165 nan 8.230 nan 0.000 0.439 35 G N -2.037 106.693 108.800 -0.116 0.000 2.464 35 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 35 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 35 G C 0.227 174.684 174.900 -0.738 0.000 1.138 35 G CA 0.082 44.891 45.100 -0.486 0.000 0.793 35 G HN 0.300 nan 8.290 nan 0.000 0.539 36 F N 0.029 120.031 119.950 0.088 0.000 2.769 36 F HA 0.359 4.894 4.527 0.014 0.000 0.358 36 F C -1.923 173.956 175.800 0.132 0.000 1.285 36 F CA -1.918 56.139 58.000 0.095 0.000 1.199 36 F CB 2.250 41.300 39.000 0.085 0.000 1.558 36 F HN -0.106 nan 8.300 nan 0.000 0.583 37 P HA -0.132 nan 4.420 nan 0.000 0.221 37 P C 1.629 179.049 177.300 0.200 0.000 1.145 37 P CA 1.414 64.626 63.100 0.186 0.000 0.795 37 P CB 0.097 31.860 31.700 0.106 0.000 0.775 38 T N -0.892 113.786 114.554 0.207 0.000 2.822 38 T HA -0.163 4.187 4.350 0.000 0.000 0.270 38 T C 1.734 176.588 174.700 0.257 0.000 1.064 38 T CA 2.063 64.276 62.100 0.188 0.000 1.131 38 T CB -1.128 67.844 68.868 0.173 0.000 0.858 38 T HN 0.386 nan 8.240 nan 0.000 0.483 39 T N 0.277 115.040 114.554 0.348 0.000 2.995 39 T HA 0.043 4.394 4.350 0.000 0.000 0.269 39 T C 1.744 176.806 174.700 0.604 0.000 1.091 39 T CA 0.607 62.999 62.100 0.487 0.000 1.128 39 T CB -0.244 68.869 68.868 0.409 0.000 0.891 39 T HN 0.345 nan 8.240 nan 0.000 0.492 40 K N 0.795 121.446 120.400 0.420 0.000 2.281 40 K HA -0.055 4.266 4.320 0.000 0.000 0.203 40 K C 2.274 178.968 176.600 0.157 0.000 1.046 40 K CA 1.372 57.775 56.287 0.194 0.000 0.938 40 K CB -0.444 32.069 32.500 0.021 0.000 0.737 40 K HN 0.369 nan 8.250 nan 0.000 0.458 41 T N 0.432 115.058 114.554 0.120 0.000 2.803 41 T HA -0.151 4.199 4.350 0.000 0.000 0.269 41 T C 1.150 175.729 174.700 -0.201 0.000 1.052 41 T CA 1.255 63.305 62.100 -0.083 0.000 1.136 41 T CB -0.216 68.529 68.868 -0.205 0.000 0.864 41 T HN 0.281 nan 8.240 nan 0.000 0.467 42 Y N -0.700 119.586 120.300 -0.025 0.000 2.546 42 Y HA 0.249 4.797 4.550 -0.003 0.000 0.287 42 Y C 0.539 176.071 175.900 -0.612 0.000 1.158 42 Y CA -0.046 57.872 58.100 -0.303 0.000 1.307 42 Y CB -0.061 38.153 38.460 -0.411 0.000 1.036 42 Y HN 0.182 nan 8.280 nan 0.000 0.532 43 F N -0.049 119.859 119.950 -0.070 0.000 2.761 43 F HA 0.328 4.853 4.527 -0.003 0.000 0.367 43 F C -1.746 173.924 175.800 -0.216 0.000 1.386 43 F CA -2.116 55.668 58.000 -0.359 0.000 1.177 43 F CB 0.490 39.102 39.000 -0.646 0.000 1.092 43 F HN -0.106 nan 8.300 nan 0.000 0.517 44 P HA -0.190 nan 4.420 nan 0.000 0.221 44 P C 1.221 178.624 177.300 0.172 0.000 1.150 44 P CA 1.605 64.766 63.100 0.101 0.000 0.800 44 P CB -0.161 31.584 31.700 0.075 0.000 0.787 45 H N -2.397 116.742 119.070 0.116 0.000 2.539 45 H HA 0.210 4.766 4.556 -0.000 0.000 0.267 45 H C 0.211 175.758 175.328 0.365 0.000 0.982 45 H CA -0.547 55.616 56.048 0.192 0.000 1.146 45 H CB -1.190 28.675 29.762 0.172 0.000 1.382 45 H HN 0.139 nan 8.280 nan 0.000 0.577 46 F N 1.699 121.500 119.950 -0.248 0.000 2.422 46 F HA 0.157 4.686 4.527 0.003 0.000 0.333 46 F C 0.814 176.538 175.800 -0.126 0.000 1.095 46 F CA -1.294 56.587 58.000 -0.199 0.000 1.038 46 F CB 1.480 40.340 39.000 -0.233 0.000 1.156 46 F HN -0.005 nan 8.300 nan 0.000 0.483 47 D N 3.662 124.061 120.400 -0.002 0.000 2.339 47 D HA 0.057 4.697 4.640 0.000 0.000 0.256 47 D C 0.163 176.450 176.300 -0.022 0.000 1.214 47 D CA -0.045 53.941 54.000 -0.023 0.000 0.877 47 D CB 1.128 41.896 40.800 -0.053 0.000 1.111 47 D HN 0.311 nan 8.370 nan 0.000 0.478 48 L N 3.454 124.650 121.223 -0.046 0.000 2.653 48 L HA 0.057 4.398 4.340 0.000 0.000 0.231 48 L C 1.009 177.869 176.870 -0.017 0.000 1.153 48 L CA 0.094 54.873 54.840 -0.101 0.000 0.933 48 L CB -1.002 40.891 42.059 -0.276 0.000 1.175 48 L HN 0.316 nan 8.230 nan 0.000 0.473 49 S N -1.869 113.834 115.700 0.005 0.000 2.593 49 S HA 0.136 4.606 4.470 0.000 0.000 0.269 49 S C 0.238 174.886 174.600 0.079 0.000 1.334 49 S CA -0.430 57.797 58.200 0.044 0.000 1.015 49 S CB 0.417 63.634 63.200 0.029 0.000 0.912 49 S HN 0.414 nan 8.310 nan 0.000 0.541 50 H N 0.742 119.827 119.070 0.026 0.000 3.034 50 H HA 0.381 4.937 4.556 -0.000 0.000 0.324 50 H C 1.578 176.920 175.328 0.022 0.000 1.015 50 H CA 1.518 57.585 56.048 0.032 0.000 1.429 50 H CB -0.258 29.520 29.762 0.027 0.000 1.429 50 H HN 1.220 nan 8.280 nan 0.000 0.585 51 G N 3.105 111.580 108.800 -0.541 0.000 2.179 51 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 51 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 51 G C 0.508 175.305 174.900 -0.172 0.000 0.977 51 G CA 0.447 45.300 45.100 -0.412 0.000 0.641 51 G HN 0.963 nan 8.290 nan 0.000 0.533 52 S N 0.356 115.992 115.700 -0.106 0.000 2.558 52 S HA 0.463 4.933 4.470 0.000 0.000 0.293 52 S C 1.929 176.481 174.600 -0.079 0.000 1.292 52 S CA 0.744 58.900 58.200 -0.073 0.000 1.063 52 S CB 0.903 64.075 63.200 -0.048 0.000 0.831 52 S HN 1.726 nan 8.310 nan 0.000 0.499 53 A N 4.520 127.287 122.820 -0.089 0.000 1.933 53 A HA -0.102 4.218 4.320 0.000 0.000 0.218 53 A C 2.180 179.692 177.584 -0.119 0.000 1.175 53 A CA 1.631 53.615 52.037 -0.088 0.000 0.628 53 A CB -0.686 18.265 19.000 -0.082 0.000 0.814 53 A HN 0.954 nan 8.150 nan 0.000 0.444 54 Q N -0.604 119.068 119.800 -0.214 0.000 2.119 54 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 54 Q C 2.089 177.945 176.000 -0.240 0.000 0.972 54 Q CA 1.518 57.072 55.803 -0.415 0.000 0.847 54 Q CB -0.232 27.971 28.738 -0.892 0.000 0.903 54 Q HN 0.510 nan 8.270 nan 0.000 0.433 55 V N 0.974 120.856 119.914 -0.053 0.000 2.358 55 V HA -0.249 3.871 4.120 0.000 0.000 0.246 55 V C 2.184 178.355 176.094 0.129 0.000 1.047 55 V CA 1.629 64.027 62.300 0.163 0.000 1.035 55 V CB -0.452 31.481 31.823 0.184 0.000 0.658 55 V HN 0.286 nan 8.190 nan 0.000 0.452 56 K N 0.215 120.640 120.400 0.042 0.000 2.020 56 K HA -0.231 4.089 4.320 0.000 0.000 0.212 56 K C 2.245 178.872 176.600 0.045 0.000 1.050 56 K CA 1.791 58.094 56.287 0.027 0.000 0.929 56 K CB -0.379 32.114 32.500 -0.013 0.000 0.714 56 K HN 0.444 nan 8.250 nan 0.000 0.443 57 A N 0.080 122.924 122.820 0.040 0.000 1.902 57 A HA -0.217 4.104 4.320 0.000 0.000 0.217 57 A C 1.934 179.600 177.584 0.137 0.000 1.181 57 A CA 1.948 54.022 52.037 0.061 0.000 0.623 57 A CB -0.801 18.217 19.000 0.029 0.000 0.818 57 A HN 0.519 nan 8.150 nan 0.000 0.443 58 H N -0.495 118.649 119.070 0.124 0.000 2.395 58 H HA 0.047 4.602 4.556 -0.001 0.000 0.299 58 H C 2.169 177.597 175.328 0.167 0.000 1.070 58 H CA 1.560 57.745 56.048 0.227 0.000 1.356 58 H CB -0.507 29.524 29.762 0.447 0.000 1.401 58 H HN 0.344 nan 8.280 nan 0.000 0.524 59 G N 0.259 109.119 108.800 0.099 0.000 2.442 59 G HA2 -0.344 3.616 3.960 0.000 0.000 0.219 59 G HA3 -0.344 3.616 3.960 0.000 0.000 0.219 59 G C 1.762 176.666 174.900 0.005 0.000 1.141 59 G CA 1.077 46.195 45.100 0.030 0.000 0.763 59 G HN 0.355 nan 8.290 nan 0.000 0.554 60 K N 0.744 121.153 120.400 0.015 0.000 2.057 60 K HA -0.014 4.306 4.320 0.000 0.000 0.207 60 K C 2.431 179.038 176.600 0.012 0.000 1.049 60 K CA 1.413 57.708 56.287 0.014 0.000 0.931 60 K CB -0.222 32.288 32.500 0.017 0.000 0.714 60 K HN 0.280 nan 8.250 nan 0.000 0.440 61 K N -0.342 120.048 120.400 -0.017 0.000 2.026 61 K HA -0.090 4.230 4.320 0.000 0.000 0.208 61 K C 1.964 178.542 176.600 -0.036 0.000 1.048 61 K CA 1.488 57.763 56.287 -0.021 0.000 0.929 61 K CB -0.191 32.297 32.500 -0.020 0.000 0.713 61 K HN -0.051 nan 8.250 nan 0.000 0.439 62 V N 0.967 120.812 119.914 -0.115 0.000 2.287 62 V HA -0.236 3.884 4.120 0.000 0.000 0.248 62 V C 2.396 178.536 176.094 0.077 0.000 1.053 62 V CA 2.275 64.555 62.300 -0.034 0.000 1.027 62 V CB -1.130 30.660 31.823 -0.055 0.000 0.646 62 V HN 0.530 nan 8.190 nan 0.000 0.447 63 G N -0.319 108.543 108.800 0.104 0.000 2.446 63 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 63 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 63 G C 1.221 176.256 174.900 0.226 0.000 1.168 63 G CA 1.177 46.401 45.100 0.207 0.000 0.771 63 G HN 0.511 nan 8.290 nan 0.000 0.551 64 D N 0.875 121.356 120.400 0.135 0.000 2.149 64 D HA -0.033 4.608 4.640 0.000 0.000 0.198 64 D C 2.767 179.138 176.300 0.119 0.000 0.990 64 D CA 1.272 55.346 54.000 0.123 0.000 0.839 64 D CB -0.415 40.432 40.800 0.079 0.000 0.948 64 D HN 0.328 nan 8.370 nan 0.000 0.460 65 A N 0.199 123.077 122.820 0.096 0.000 1.929 65 A HA -0.057 4.263 4.320 0.000 0.000 0.216 65 A C 2.321 179.946 177.584 0.069 0.000 1.176 65 A CA 0.683 52.765 52.037 0.074 0.000 0.628 65 A CB -0.609 18.427 19.000 0.061 0.000 0.816 65 A HN 0.202 nan 8.150 nan 0.000 0.444 66 L N -0.777 120.501 121.223 0.090 0.000 2.056 66 L HA -0.144 4.196 4.340 0.000 0.000 0.207 66 L C 2.756 179.570 176.870 -0.093 0.000 1.078 66 L CA 1.685 56.539 54.840 0.024 0.000 0.749 66 L CB -0.909 41.191 42.059 0.068 0.000 0.901 66 L HN 0.318 nan 8.230 nan 0.000 0.433 67 T N 0.380 115.000 114.554 0.109 0.000 2.708 67 T HA -0.186 4.164 4.350 0.000 0.000 0.266 67 T C 1.939 176.682 174.700 0.072 0.000 1.037 67 T CA 0.988 63.184 62.100 0.159 0.000 1.146 67 T CB -0.221 68.858 68.868 0.351 0.000 0.865 67 T HN 0.161 nan 8.240 nan 0.000 0.435 68 L N 1.414 122.702 121.223 0.108 0.000 1.971 68 L HA -0.212 4.129 4.340 0.000 0.000 0.215 68 L C 2.776 179.759 176.870 0.189 0.000 1.072 68 L CA 2.548 57.481 54.840 0.155 0.000 0.758 68 L CB -1.405 40.718 42.059 0.108 0.000 0.889 68 L HN 0.314 nan 8.230 nan 0.000 0.433 69 A N -0.630 122.258 122.820 0.113 0.000 1.892 69 A HA -0.216 4.105 4.320 0.000 0.000 0.218 69 A C 2.282 179.935 177.584 0.115 0.000 1.188 69 A CA 2.301 54.426 52.037 0.147 0.000 0.631 69 A CB -1.059 18.042 19.000 0.168 0.000 0.822 69 A HN 0.394 nan 8.150 nan 0.000 0.447 70 V N -0.207 119.658 119.914 -0.080 0.000 2.407 70 V HA -0.185 3.936 4.120 0.000 0.000 0.248 70 V C 2.648 178.654 176.094 -0.146 0.000 1.055 70 V CA 1.886 64.018 62.300 -0.281 0.000 1.049 70 V CB -1.273 30.234 31.823 -0.527 0.000 0.662 70 V HN 0.652 nan 8.190 nan 0.000 0.455 71 G N -1.563 107.179 108.800 -0.096 0.000 2.679 71 G HA2 -0.141 3.819 3.960 0.000 0.000 0.212 71 G HA3 -0.141 3.819 3.960 0.000 0.000 0.212 71 G C 0.654 175.275 174.900 -0.465 0.000 1.137 71 G CA 0.334 45.296 45.100 -0.230 0.000 0.787 71 G HN 0.688 nan 8.290 nan 0.000 0.534 72 H N -0.953 118.110 119.070 -0.011 0.000 2.790 72 H HA 0.326 4.882 4.556 -0.000 0.000 0.232 72 H C 1.500 176.833 175.328 0.008 0.000 1.313 72 H CA -0.496 55.552 56.048 0.000 0.000 1.011 72 H CB 0.406 30.171 29.762 0.005 0.000 2.105 72 H HN 0.093 nan 8.280 nan 0.000 0.580 73 L N -0.072 121.183 121.223 0.054 0.000 2.265 73 L HA -0.145 4.195 4.340 0.000 0.000 0.215 73 L C 1.116 178.016 176.870 0.050 0.000 1.117 73 L CA 1.187 56.062 54.840 0.058 0.000 0.782 73 L CB 0.079 42.145 42.059 0.012 0.000 0.914 73 L HN 0.427 nan 8.230 nan 0.000 0.441 74 D N -0.988 119.436 120.400 0.040 0.000 2.348 74 D HA -0.053 4.587 4.640 0.000 0.000 0.211 74 D C 0.343 176.668 176.300 0.041 0.000 0.998 74 D CA 0.818 54.837 54.000 0.032 0.000 0.873 74 D CB 0.257 41.068 40.800 0.019 0.000 0.925 74 D HN 0.168 nan 8.370 nan 0.000 0.524 75 D N 0.053 120.491 120.400 0.064 0.000 2.849 75 D HA 0.139 4.780 4.640 0.000 0.000 0.314 75 D C 1.297 177.624 176.300 0.044 0.000 1.210 75 D CA -0.191 53.838 54.000 0.049 0.000 0.756 75 D CB 0.027 40.857 40.800 0.051 0.000 1.222 75 D HN -0.100 nan 8.370 nan 0.000 0.521 76 L N 0.775 122.019 121.223 0.035 0.000 2.046 76 L HA -0.021 4.319 4.340 0.000 0.000 0.208 76 L C -0.599 176.258 176.870 -0.022 0.000 1.077 76 L CA 1.266 56.114 54.840 0.015 0.000 0.747 76 L CB -1.162 40.899 42.059 0.004 0.000 0.896 76 L HN 0.238 nan 8.230 nan 0.000 0.432 77 P HA -0.152 nan 4.420 nan 0.000 0.215 77 P C 1.566 178.842 177.300 -0.040 0.000 1.153 77 P CA 1.773 64.849 63.100 -0.041 0.000 0.853 77 P CB -0.190 31.488 31.700 -0.036 0.000 0.788 78 G N 0.041 108.821 108.800 -0.033 0.000 2.421 78 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 78 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 78 G C 1.668 176.524 174.900 -0.074 0.000 1.171 78 G CA 0.945 46.019 45.100 -0.043 0.000 0.775 78 G HN 0.327 nan 8.290 nan 0.000 0.543 79 A N 0.121 122.880 122.820 -0.101 0.000 1.969 79 A HA 0.236 4.557 4.320 0.000 0.000 0.218 79 A C 2.066 179.586 177.584 -0.106 0.000 1.169 79 A CA 0.892 52.819 52.037 -0.182 0.000 0.635 79 A CB -0.199 18.650 19.000 -0.253 0.000 0.810 79 A HN 0.355 nan 8.150 nan 0.000 0.445 80 L N -0.932 120.253 121.223 -0.064 0.000 2.818 80 L HA 0.157 4.497 4.340 0.000 0.000 0.243 80 L C 2.070 178.923 176.870 -0.027 0.000 1.185 80 L CA 0.268 55.084 54.840 -0.040 0.000 0.988 80 L CB 0.139 42.169 42.059 -0.048 0.000 1.292 80 L HN 0.352 nan 8.230 nan 0.000 0.519 81 S N 1.357 117.038 115.700 -0.032 0.000 2.359 81 S HA -0.221 4.249 4.470 0.000 0.000 0.224 81 S C 1.837 176.437 174.600 -0.002 0.000 1.035 81 S CA 2.252 60.438 58.200 -0.023 0.000 1.018 81 S CB -0.070 63.114 63.200 -0.027 0.000 0.876 81 S HN 0.715 nan 8.310 nan 0.000 0.448 82 D N 0.950 121.355 120.400 0.008 0.000 2.123 82 D HA -0.137 4.503 4.640 0.000 0.000 0.196 82 D C 1.901 178.237 176.300 0.059 0.000 0.992 82 D CA 0.894 54.910 54.000 0.027 0.000 0.833 82 D CB -0.607 40.208 40.800 0.025 0.000 0.954 82 D HN 0.354 nan 8.370 nan 0.000 0.455 83 L N 1.092 122.367 121.223 0.087 0.000 2.156 83 L HA -0.025 4.315 4.340 0.000 0.000 0.208 83 L C 2.676 179.696 176.870 0.249 0.000 1.095 83 L CA 0.848 55.811 54.840 0.205 0.000 0.770 83 L CB -1.379 40.794 42.059 0.190 0.000 0.914 83 L HN 0.040 nan 8.230 nan 0.000 0.439 84 S N -0.085 115.662 115.700 0.078 0.000 2.359 84 S HA -0.201 4.269 4.470 0.000 0.000 0.224 84 S C 1.848 176.459 174.600 0.018 0.000 1.035 84 S CA 1.384 59.587 58.200 0.004 0.000 1.018 84 S CB -0.352 62.810 63.200 -0.062 0.000 0.876 84 S HN 0.501 nan 8.310 nan 0.000 0.448 85 N N 1.259 119.979 118.700 0.033 0.000 2.120 85 N HA -0.096 4.645 4.740 0.000 0.000 0.188 85 N C 1.844 177.388 175.510 0.056 0.000 1.024 85 N CA 1.070 54.150 53.050 0.051 0.000 0.852 85 N CB -0.331 38.189 38.487 0.055 0.000 1.003 85 N HN 0.301 nan 8.380 nan 0.000 0.424 86 L N 0.977 122.220 121.223 0.034 0.000 1.994 86 L HA -0.121 4.219 4.340 0.000 0.000 0.208 86 L C 1.885 178.698 176.870 -0.096 0.000 1.071 86 L CA 1.956 56.760 54.840 -0.061 0.000 0.745 86 L CB -0.922 41.059 42.059 -0.130 0.000 0.892 86 L HN 0.208 nan 8.230 nan 0.000 0.431 87 H N -1.054 118.037 119.070 0.035 0.000 2.403 87 H HA 0.168 4.725 4.556 0.001 0.000 0.298 87 H C 2.004 177.357 175.328 0.042 0.000 1.059 87 H CA 1.313 57.407 56.048 0.076 0.000 1.363 87 H CB -0.146 29.729 29.762 0.189 0.000 1.410 87 H HN 0.495 nan 8.280 nan 0.000 0.528 88 A N -0.397 122.429 122.820 0.010 0.000 1.901 88 A HA -0.061 4.259 4.320 0.000 0.000 0.210 88 A C 1.934 179.525 177.584 0.013 0.000 1.208 88 A CA 1.199 53.071 52.037 -0.276 0.000 0.644 88 A CB -0.278 18.274 19.000 -0.748 0.000 0.863 88 A HN 0.417 nan 8.150 nan 0.000 0.454 89 H N -0.076 118.957 119.070 -0.060 0.000 2.370 89 H HA 0.138 4.694 4.556 -0.001 0.000 0.304 89 H C 1.976 177.319 175.328 0.024 0.000 1.055 89 H CA 1.941 57.989 56.048 -0.001 0.000 1.373 89 H CB -0.056 29.695 29.762 -0.019 0.000 1.423 89 H HN 0.412 nan 8.280 nan 0.000 0.533 90 K N -0.089 120.241 120.400 -0.116 0.000 2.005 90 K HA 0.020 4.341 4.320 0.000 0.000 0.206 90 K C 2.037 178.598 176.600 -0.065 0.000 1.044 90 K CA 1.188 57.373 56.287 -0.170 0.000 0.942 90 K CB -0.019 32.395 32.500 -0.143 0.000 0.727 90 K HN 0.279 nan 8.250 nan 0.000 0.439 91 L N 0.507 121.722 121.223 -0.013 0.000 2.341 91 L HA 0.118 4.458 4.340 0.000 0.000 0.214 91 L C 0.296 177.268 176.870 0.170 0.000 1.115 91 L CA 0.152 55.017 54.840 0.042 0.000 0.820 91 L CB -0.132 41.921 42.059 -0.010 0.000 0.944 91 L HN 0.242 nan 8.230 nan 0.000 0.452 92 R N 0.335 120.964 120.500 0.216 0.000 3.205 92 R HA -0.135 4.205 4.340 0.000 0.000 0.249 92 R C -0.582 175.967 176.300 0.414 0.000 0.937 92 R CA -0.154 56.154 56.100 0.347 0.000 0.641 92 R CB -2.019 28.426 30.300 0.243 0.000 1.114 92 R HN 0.065 nan 8.270 nan 0.000 0.451 93 V N 1.420 121.577 119.914 0.405 0.000 2.508 93 V HA -0.008 4.113 4.120 0.000 0.000 0.281 93 V C 1.081 177.399 176.094 0.373 0.000 1.041 93 V CA -0.180 62.264 62.300 0.240 0.000 1.016 93 V CB 1.235 33.082 31.823 0.040 0.000 0.984 93 V HN 0.215 nan 8.190 nan 0.000 0.478 94 D N 8.251 128.819 120.400 0.279 0.000 2.472 94 D HA 0.028 4.668 4.640 0.000 0.000 0.248 94 D C -1.189 175.263 176.300 0.253 0.000 1.174 94 D CA -1.472 52.645 54.000 0.195 0.000 0.883 94 D CB 1.721 42.633 40.800 0.186 0.000 1.149 94 D HN 0.266 nan 8.370 nan 0.000 0.488 95 P HA -0.166 nan 4.420 nan 0.000 0.218 95 P C 1.642 179.099 177.300 0.261 0.000 1.146 95 P CA 0.491 63.769 63.100 0.296 0.000 0.813 95 P CB 0.248 32.018 31.700 0.117 0.000 0.778 96 V N 0.714 120.709 119.914 0.135 0.000 2.469 96 V HA -0.222 3.898 4.120 0.000 0.000 0.251 96 V C 2.247 178.363 176.094 0.037 0.000 1.064 96 V CA 1.821 64.161 62.300 0.067 0.000 1.066 96 V CB -1.274 30.568 31.823 0.032 0.000 0.667 96 V HN 0.175 nan 8.190 nan 0.000 0.461 97 N N -0.200 118.522 118.700 0.038 0.000 2.309 97 N HA -0.089 4.651 4.740 0.000 0.000 0.182 97 N C 1.668 177.051 175.510 -0.212 0.000 1.018 97 N CA 1.230 54.209 53.050 -0.118 0.000 0.876 97 N CB -0.338 38.031 38.487 -0.196 0.000 0.972 97 N HN 0.492 nan 8.380 nan 0.000 0.434 98 F N 1.815 121.721 119.950 -0.074 0.000 2.171 98 F HA -0.065 4.454 4.527 -0.013 0.000 0.300 98 F C 2.268 178.021 175.800 -0.078 0.000 1.090 98 F CA 0.997 58.950 58.000 -0.080 0.000 1.293 98 F CB -0.090 38.864 39.000 -0.077 0.000 1.013 98 F HN -0.045 nan 8.300 nan 0.000 0.486 99 K N 0.352 120.808 120.400 0.095 0.000 2.097 99 K HA -0.131 4.189 4.320 0.000 0.000 0.206 99 K C 1.986 178.552 176.600 -0.057 0.000 1.049 99 K CA 1.275 57.572 56.287 0.018 0.000 0.933 99 K CB -0.419 32.078 32.500 -0.007 0.000 0.717 99 K HN 0.296 nan 8.250 nan 0.000 0.442 100 L N 0.546 121.661 121.223 -0.180 0.000 2.027 100 L HA -0.185 4.155 4.340 0.000 0.000 0.206 100 L C 2.448 179.217 176.870 -0.168 0.000 1.074 100 L CA 0.588 55.208 54.840 -0.366 0.000 0.745 100 L CB -0.540 41.147 42.059 -0.622 0.000 0.898 100 L HN 0.149 nan 8.230 nan 0.000 0.433 101 L N -0.259 120.879 121.223 -0.141 0.000 2.042 101 L HA -0.183 4.157 4.340 0.000 0.000 0.210 101 L C 2.627 179.485 176.870 -0.019 0.000 1.076 101 L CA 1.782 56.565 54.840 -0.095 0.000 0.749 101 L CB -0.617 41.353 42.059 -0.149 0.000 0.893 101 L HN 0.104 nan 8.230 nan 0.000 0.432 102 S N -1.272 114.437 115.700 0.015 0.000 2.370 102 S HA -0.302 4.168 4.470 0.000 0.000 0.226 102 S C 1.951 176.610 174.600 0.098 0.000 1.033 102 S CA 1.553 59.790 58.200 0.063 0.000 1.011 102 S CB -0.701 62.543 63.200 0.073 0.000 0.852 102 S HN 0.777 nan 8.310 nan 0.000 0.457 103 H N 0.569 119.650 119.070 0.018 0.000 2.353 103 H HA -0.052 4.510 4.556 0.010 0.000 0.300 103 H C 2.111 177.469 175.328 0.051 0.000 1.090 103 H CA 1.705 57.782 56.048 0.050 0.000 1.327 103 H CB -0.780 29.010 29.762 0.046 0.000 1.383 103 H HN 0.373 nan 8.280 nan 0.000 0.508 104 C N -0.226 119.030 119.300 -0.074 0.000 2.440 104 C HA -0.034 4.426 4.460 0.000 0.000 0.278 104 C C 2.841 177.763 174.990 -0.113 0.000 1.295 104 C CA 0.765 59.712 59.018 -0.117 0.000 1.738 104 C CB -1.177 26.564 27.740 0.000 0.000 1.987 104 C HN 0.591 nan 8.230 nan 0.000 0.492 105 L N 0.441 121.638 121.223 -0.044 0.000 2.027 105 L HA -0.068 4.272 4.340 0.000 0.000 0.206 105 L C 2.375 179.217 176.870 -0.047 0.000 1.074 105 L CA 1.728 56.569 54.840 0.002 0.000 0.745 105 L CB -0.558 41.559 42.059 0.096 0.000 0.898 105 L HN 0.290 nan 8.230 nan 0.000 0.433 106 L N -1.391 119.806 121.223 -0.042 0.000 2.012 106 L HA -0.263 4.078 4.340 0.000 0.000 0.210 106 L C 2.520 179.155 176.870 -0.392 0.000 1.073 106 L CA 1.530 56.299 54.840 -0.117 0.000 0.748 106 L CB -0.844 41.239 42.059 0.040 0.000 0.891 106 L HN 0.241 nan 8.230 nan 0.000 0.431 107 S N -0.721 114.760 115.700 -0.364 0.000 2.365 107 S HA -0.212 4.258 4.470 0.000 0.000 0.225 107 S C 1.986 176.374 174.600 -0.354 0.000 1.039 107 S CA 2.027 59.999 58.200 -0.380 0.000 1.033 107 S CB -0.432 62.547 63.200 -0.368 0.000 0.887 107 S HN 0.471 nan 8.310 nan 0.000 0.447 108 T N 2.519 116.906 114.554 -0.278 0.000 2.777 108 T HA 0.021 4.371 4.350 0.000 0.000 0.266 108 T C 1.681 176.166 174.700 -0.358 0.000 1.040 108 T CA 0.783 62.743 62.100 -0.232 0.000 1.141 108 T CB -0.326 68.462 68.868 -0.132 0.000 0.868 108 T HN 0.094 nan 8.240 nan 0.000 0.444 109 L N 1.473 122.439 121.223 -0.428 0.000 2.042 109 L HA 0.003 4.343 4.340 0.000 0.000 0.210 109 L C 2.869 179.369 176.870 -0.617 0.000 1.076 109 L CA 1.595 56.138 54.840 -0.494 0.000 0.749 109 L CB -1.655 40.214 42.059 -0.317 0.000 0.893 109 L HN 0.250 nan 8.230 nan 0.000 0.432 110 A N -0.936 121.331 122.820 -0.922 0.000 1.908 110 A HA -0.186 4.134 4.320 0.000 0.000 0.218 110 A C 2.469 179.805 177.584 -0.414 0.000 1.181 110 A CA 2.026 53.596 52.037 -0.778 0.000 0.627 110 A CB -0.923 17.646 19.000 -0.718 0.000 0.818 110 A HN 0.233 nan 8.150 nan 0.000 0.445 111 V N -0.553 119.112 119.914 -0.415 0.000 2.295 111 V HA -0.240 3.880 4.120 0.000 0.000 0.246 111 V C 2.366 178.171 176.094 -0.483 0.000 1.049 111 V CA 2.151 64.191 62.300 -0.434 0.000 1.024 111 V CB -0.879 30.633 31.823 -0.518 0.000 0.648 111 V HN 0.685 nan 8.190 nan 0.000 0.447 112 H N -1.313 117.552 119.070 -0.341 0.000 2.520 112 H HA 0.296 4.852 4.556 -0.001 0.000 0.279 112 H C 0.867 176.084 175.328 -0.184 0.000 0.990 112 H CA 0.667 56.537 56.048 -0.297 0.000 1.288 112 H CB 0.584 30.029 29.762 -0.528 0.000 1.446 112 H HN 0.309 nan 8.280 nan 0.000 0.538 113 L N 2.452 123.622 121.223 -0.089 0.000 2.783 113 L HA 0.182 4.523 4.340 0.000 0.000 0.265 113 L C -1.677 175.208 176.870 0.025 0.000 1.398 113 L CA -1.128 53.710 54.840 -0.003 0.000 0.802 113 L CB 1.553 43.636 42.059 0.039 0.000 1.126 113 L HN -0.039 nan 8.230 nan 0.000 0.529 114 P HA -0.126 nan 4.420 nan 0.000 0.218 114 P C 0.771 178.119 177.300 0.081 0.000 1.149 114 P CA 1.287 64.402 63.100 0.026 0.000 0.817 114 P CB 0.310 32.000 31.700 -0.017 0.000 0.785 115 N N 0.001 118.737 118.700 0.061 0.000 2.354 115 N HA -0.066 4.674 4.740 0.000 0.000 0.179 115 N C 1.234 176.790 175.510 0.077 0.000 1.021 115 N CA 0.951 54.037 53.050 0.060 0.000 0.887 115 N CB -0.316 38.195 38.487 0.040 0.000 0.974 115 N HN 0.262 nan 8.380 nan 0.000 0.437 116 D N -0.319 120.140 120.400 0.099 0.000 2.333 116 D HA -0.046 4.595 4.640 0.000 0.000 0.208 116 D C -0.020 176.370 176.300 0.151 0.000 0.984 116 D CA 0.071 54.134 54.000 0.106 0.000 0.873 116 D CB 0.014 40.877 40.800 0.105 0.000 0.935 116 D HN 0.104 nan 8.370 nan 0.000 0.521 117 F N 3.265 123.224 119.950 0.015 0.000 2.640 117 F HA 0.083 4.608 4.527 -0.003 0.000 0.354 117 F C 0.791 176.619 175.800 0.047 0.000 1.213 117 F CA -0.578 57.434 58.000 0.020 0.000 1.314 117 F CB -0.381 38.604 39.000 -0.025 0.000 1.679 117 F HN -0.286 nan 8.300 nan 0.000 0.622 118 T N 1.135 115.624 114.554 -0.109 0.000 2.816 118 T HA 0.281 4.632 4.350 0.000 0.000 0.282 118 T C -1.601 173.004 174.700 -0.157 0.000 0.993 118 T CA -1.628 60.424 62.100 -0.079 0.000 0.994 118 T CB 1.236 70.082 68.868 -0.036 0.000 1.025 118 T HN 0.113 nan 8.240 nan 0.000 0.529 119 P HA -0.080 nan 4.420 nan 0.000 0.216 119 P C 1.734 178.969 177.300 -0.109 0.000 1.153 119 P CA 1.646 64.698 63.100 -0.081 0.000 0.858 119 P CB -0.358 31.314 31.700 -0.046 0.000 0.789 120 A N -0.695 122.078 122.820 -0.079 0.000 1.883 120 A HA -0.183 4.138 4.320 0.000 0.000 0.217 120 A C 2.377 179.920 177.584 -0.068 0.000 1.186 120 A CA 2.031 54.030 52.037 -0.063 0.000 0.624 120 A CB -1.715 17.261 19.000 -0.039 0.000 0.822 120 A HN 0.045 nan 8.150 nan 0.000 0.444 121 V N -0.480 119.378 119.914 -0.093 0.000 2.358 121 V HA -0.292 3.829 4.120 0.000 0.000 0.246 121 V C 2.422 178.440 176.094 -0.127 0.000 1.047 121 V CA 2.267 64.513 62.300 -0.091 0.000 1.035 121 V CB -1.044 30.731 31.823 -0.080 0.000 0.658 121 V HN 0.859 nan 8.190 nan 0.000 0.452 122 H N 0.210 118.985 119.070 -0.491 0.000 2.319 122 H HA -0.223 4.332 4.556 -0.003 0.000 0.297 122 H C 2.244 177.490 175.328 -0.136 0.000 1.097 122 H CA 1.551 57.283 56.048 -0.527 0.000 1.285 122 H CB 0.091 29.429 29.762 -0.706 0.000 1.368 122 H HN 0.425 nan 8.280 nan 0.000 0.495 123 A N 0.119 122.898 122.820 -0.069 0.000 1.902 123 A HA -0.164 4.156 4.320 0.000 0.000 0.217 123 A C 2.605 180.205 177.584 0.027 0.000 1.181 123 A CA 1.751 53.749 52.037 -0.065 0.000 0.623 123 A CB -0.720 18.224 19.000 -0.094 0.000 0.818 123 A HN 0.505 nan 8.150 nan 0.000 0.443 124 S N -0.256 115.464 115.700 0.033 0.000 2.368 124 S HA -0.105 4.365 4.470 0.000 0.000 0.225 124 S C 1.764 176.449 174.600 0.141 0.000 1.030 124 S CA 1.465 59.704 58.200 0.065 0.000 0.999 124 S CB -0.394 62.827 63.200 0.036 0.000 0.844 124 S HN 0.359 nan 8.310 nan 0.000 0.459 125 L N 1.893 123.224 121.223 0.179 0.000 2.046 125 L HA -0.118 4.222 4.340 0.000 0.000 0.208 125 L C 2.179 179.230 176.870 0.302 0.000 1.077 125 L CA 1.740 56.760 54.840 0.299 0.000 0.747 125 L CB -0.971 41.295 42.059 0.345 0.000 0.896 125 L HN 0.261 nan 8.230 nan 0.000 0.432 126 D N -0.444 120.106 120.400 0.250 0.000 2.104 126 D HA -0.224 4.417 4.640 0.000 0.000 0.194 126 D C 2.130 178.507 176.300 0.129 0.000 0.994 126 D CA 1.528 55.647 54.000 0.198 0.000 0.830 126 D CB 0.103 41.008 40.800 0.175 0.000 0.959 126 D HN 0.205 nan 8.370 nan 0.000 0.452 127 K N -0.842 119.628 120.400 0.117 0.000 2.063 127 K HA -0.145 4.175 4.320 0.000 0.000 0.208 127 K C 2.105 178.768 176.600 0.105 0.000 1.048 127 K CA 1.179 57.518 56.287 0.087 0.000 0.928 127 K CB -0.433 32.111 32.500 0.074 0.000 0.713 127 K HN 0.219 nan 8.250 nan 0.000 0.442 128 F N 2.008 121.965 119.950 0.012 0.000 2.069 128 F HA -0.205 4.326 4.527 0.005 0.000 0.298 128 F C 1.737 177.527 175.800 -0.017 0.000 1.113 128 F CA 1.463 59.455 58.000 -0.015 0.000 1.214 128 F CB -0.392 38.591 39.000 -0.028 0.000 0.978 128 F HN -0.110 nan 8.300 nan 0.000 0.474 129 L N -0.539 120.539 121.223 -0.241 0.000 2.083 129 L HA -0.211 4.129 4.340 0.000 0.000 0.209 129 L C 2.572 179.323 176.870 -0.198 0.000 1.083 129 L CA 1.383 56.032 54.840 -0.319 0.000 0.752 129 L CB -0.949 41.075 42.059 -0.058 0.000 0.899 129 L HN 0.115 nan 8.230 nan 0.000 0.433 130 S N -0.679 114.966 115.700 -0.091 0.000 2.368 130 S HA -0.174 4.297 4.470 0.000 0.000 0.225 130 S C 2.225 176.756 174.600 -0.116 0.000 1.030 130 S CA 1.553 59.711 58.200 -0.071 0.000 0.999 130 S CB -0.116 63.071 63.200 -0.022 0.000 0.844 130 S HN 0.356 nan 8.310 nan 0.000 0.459 131 S N 0.977 116.600 115.700 -0.128 0.000 2.368 131 S HA -0.058 4.412 4.470 0.000 0.000 0.225 131 S C 2.038 176.524 174.600 -0.190 0.000 1.030 131 S CA 1.010 59.136 58.200 -0.123 0.000 0.999 131 S CB -0.383 62.780 63.200 -0.062 0.000 0.844 131 S HN 0.323 nan 8.310 nan 0.000 0.459 132 V N 1.725 121.453 119.914 -0.311 0.000 2.287 132 V HA -0.185 3.935 4.120 0.000 0.000 0.248 132 V C 2.444 178.381 176.094 -0.262 0.000 1.053 132 V CA 1.985 64.094 62.300 -0.319 0.000 1.027 132 V CB -0.981 30.551 31.823 -0.484 0.000 0.646 132 V HN 0.427 nan 8.190 nan 0.000 0.447 133 S N -0.299 115.256 115.700 -0.241 0.000 2.359 133 S HA -0.235 4.235 4.470 0.000 0.000 0.224 133 S C 2.075 176.426 174.600 -0.416 0.000 1.035 133 S CA 2.048 60.054 58.200 -0.324 0.000 1.018 133 S CB -0.525 62.585 63.200 -0.150 0.000 0.876 133 S HN 0.705 nan 8.310 nan 0.000 0.448 134 T N 2.188 116.590 114.554 -0.254 0.000 2.684 134 T HA -0.095 4.255 4.350 0.000 0.000 0.267 134 T C 1.944 176.514 174.700 -0.217 0.000 1.036 134 T CA 1.440 63.418 62.100 -0.203 0.000 1.148 134 T CB -0.541 68.251 68.868 -0.126 0.000 0.863 134 T HN 0.199 nan 8.240 nan 0.000 0.436 135 V N 1.507 121.298 119.914 -0.204 0.000 2.295 135 V HA -0.116 4.004 4.120 0.000 0.000 0.246 135 V C 2.470 178.428 176.094 -0.226 0.000 1.049 135 V CA 1.491 63.685 62.300 -0.177 0.000 1.024 135 V CB -0.670 31.070 31.823 -0.137 0.000 0.648 135 V HN 0.456 nan 8.190 nan 0.000 0.447 136 L N 0.603 121.635 121.223 -0.319 0.000 2.275 136 L HA -0.098 4.242 4.340 0.000 0.000 0.215 136 L C 2.239 178.839 176.870 -0.449 0.000 1.119 136 L CA 1.801 56.422 54.840 -0.365 0.000 0.790 136 L CB -0.687 41.103 42.059 -0.448 0.000 0.919 136 L HN 0.608 nan 8.230 nan 0.000 0.443 137 T N -5.517 108.735 114.554 -0.503 0.000 3.092 137 T HA 0.030 4.380 4.350 0.000 0.000 0.258 137 T C 1.725 176.247 174.700 -0.296 0.000 1.031 137 T CA 0.379 62.220 62.100 -0.432 0.000 0.925 137 T CB 0.152 68.860 68.868 -0.266 0.000 1.036 137 T HN 0.287 nan 8.240 nan 0.000 0.544 138 S N 1.038 116.595 115.700 -0.239 0.000 2.447 138 S HA 0.004 4.475 4.470 0.000 0.000 0.233 138 S C 2.238 176.759 174.600 -0.131 0.000 1.006 138 S CA 0.897 59.011 58.200 -0.144 0.000 0.957 138 S CB -0.704 62.424 63.200 -0.121 0.000 0.773 138 S HN 0.748 nan 8.310 nan 0.000 0.507 139 K N 0.909 121.180 120.400 -0.216 0.000 2.211 139 K HA 0.094 4.414 4.320 0.000 0.000 0.203 139 K C 1.670 178.214 176.600 -0.093 0.000 1.050 139 K CA 1.213 57.393 56.287 -0.179 0.000 0.945 139 K CB -1.578 30.794 32.500 -0.214 0.000 0.732 139 K HN 0.809 nan 8.250 nan 0.000 0.451 140 Y N 0.504 120.786 120.300 -0.029 0.000 2.352 140 Y HA -0.054 4.497 4.550 0.003 0.000 0.292 140 Y C 2.236 178.119 175.900 -0.028 0.000 1.136 140 Y CA 0.482 58.569 58.100 -0.021 0.000 1.227 140 Y CB -0.066 38.382 38.460 -0.021 0.000 0.991 140 Y HN 0.470 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.560 120.500 0.099 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.124 56.100 0.040 0.000 0.921 141 R CB 0.000 30.308 30.300 0.013 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535