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 3p4s_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTKRKPYVRP MTSTWWKKLP FYRFYMLREG TAVPAVWFSI ELIFGLFALK DATA SEQUENCE NGPEAWAGFV DFLQNPVIVI INLITLAAAL LHTKTWFELA PKAANIIVKD DATA SEQUENCE EKMGPEPIIK SLWAVTVVAT IVILFVALYW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 T N 1.025 115.582 114.554 0.005 0.000 2.926 2 T HA 0.261 4.611 4.350 -0.000 0.000 0.307 2 T C 0.939 175.644 174.700 0.008 0.000 1.059 2 T CA 0.104 62.208 62.100 0.006 0.000 1.122 2 T CB 0.370 69.242 68.868 0.007 0.000 0.972 2 T HN 0.584 nan 8.240 nan 0.000 0.545 3 K N 1.607 122.011 120.400 0.008 0.000 2.367 3 K HA 0.136 4.456 4.320 -0.000 0.000 0.194 3 K C 0.787 177.394 176.600 0.012 0.000 1.027 3 K CA -0.017 56.276 56.287 0.009 0.000 1.075 3 K CB 0.318 32.822 32.500 0.007 0.000 0.845 3 K HN 0.581 nan 8.250 nan 0.000 0.529 4 R N 1.182 121.689 120.500 0.013 0.000 2.349 4 R HA 0.292 4.632 4.340 -0.000 0.000 0.299 4 R C -0.622 175.692 176.300 0.023 0.000 1.027 4 R CA -0.627 55.484 56.100 0.018 0.000 0.958 4 R CB 0.935 31.245 30.300 0.016 0.000 1.047 4 R HN -0.242 nan 8.270 nan 0.000 0.468 5 K N 3.995 124.415 120.400 0.033 0.000 2.621 5 K HA 0.292 4.612 4.320 -0.000 0.000 0.233 5 K C -2.332 174.308 176.600 0.067 0.000 0.972 5 K CA -1.823 54.491 56.287 0.045 0.000 0.988 5 K CB 1.337 33.867 32.500 0.050 0.000 1.187 5 K HN 0.542 nan 8.250 nan 0.000 0.471 6 P HA -0.043 nan 4.420 nan 0.000 0.264 6 P C -1.476 175.884 177.300 0.100 0.000 1.193 6 P CA 0.039 63.180 63.100 0.068 0.000 0.763 6 P CB 0.138 31.857 31.700 0.032 0.000 0.810 7 Y N 3.319 123.618 120.300 -0.000 0.000 2.331 7 Y HA 0.404 4.953 4.550 -0.000 0.000 0.338 7 Y C -0.583 175.317 175.900 -0.000 0.000 0.976 7 Y CA -0.662 57.438 58.100 0.000 0.000 1.137 7 Y CB 1.017 39.478 38.460 0.002 0.000 1.172 7 Y HN 0.082 nan 8.280 nan 0.000 0.478 8 V N 7.759 127.440 119.914 -0.388 0.000 2.370 8 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 8 V C -0.115 175.756 176.094 -0.371 0.000 1.029 8 V CA -0.807 61.339 62.300 -0.257 0.000 0.870 8 V CB 1.107 32.822 31.823 -0.180 0.000 0.984 8 V HN 0.718 nan 8.190 nan 0.000 0.451 9 R N 5.554 125.992 120.500 -0.105 0.000 2.490 9 R HA 0.401 4.741 4.340 -0.000 0.000 0.280 9 R C -1.952 174.321 176.300 -0.045 0.000 1.077 9 R CA -1.060 55.030 56.100 -0.018 0.000 1.065 9 R CB 0.484 30.841 30.300 0.096 0.000 1.003 9 R HN 0.578 nan 8.270 nan 0.000 0.470 10 P HA 0.113 nan 4.420 nan 0.000 0.277 10 P C -1.086 176.217 177.300 0.005 0.000 1.271 10 P CA -0.473 62.615 63.100 -0.020 0.000 0.795 10 P CB 0.748 32.444 31.700 -0.007 0.000 1.101 11 M N 0.694 120.299 119.600 0.007 0.000 2.067 11 M HA 0.247 4.727 4.480 -0.000 0.000 0.286 11 M C -0.731 175.618 176.300 0.083 0.000 0.922 11 M CA -0.185 55.131 55.300 0.026 0.000 0.937 11 M CB 1.071 33.642 32.600 -0.048 0.000 1.550 11 M HN 0.263 nan 8.290 nan 0.000 0.433 12 T N 1.172 115.803 114.554 0.129 0.000 2.813 12 T HA 0.149 4.499 4.350 -0.000 0.000 0.297 12 T C 1.373 176.235 174.700 0.269 0.000 1.036 12 T CA -0.134 62.053 62.100 0.145 0.000 1.044 12 T CB 0.911 69.834 68.868 0.092 0.000 0.993 12 T HN 0.790 nan 8.240 nan 0.000 0.535 13 S N 0.173 116.004 115.700 0.217 0.000 2.419 13 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 13 S C 1.598 176.324 174.600 0.209 0.000 1.016 13 S CA 1.023 59.397 58.200 0.290 0.000 0.974 13 S CB -0.976 62.341 63.200 0.196 0.000 0.786 13 S HN 0.912 nan 8.310 nan 0.000 0.492 14 T N -0.577 113.965 114.554 -0.022 0.000 3.284 14 T HA 0.202 4.552 4.350 -0.000 0.000 0.249 14 T C 1.206 175.641 174.700 -0.443 0.000 0.944 14 T CA -0.574 61.260 62.100 -0.443 0.000 0.919 14 T CB -0.963 67.691 68.868 -0.357 0.000 1.089 14 T HN 0.756 nan 8.240 nan 0.000 0.576 15 W N 1.047 122.259 121.300 -0.146 0.000 2.425 15 W HA -0.006 4.654 4.660 0.000 0.000 0.277 15 W C 1.410 177.929 176.519 -0.000 0.000 1.231 15 W CA 0.151 57.466 57.345 -0.051 0.000 1.248 15 W CB -1.011 28.448 29.460 -0.002 0.000 1.117 15 W HN 0.588 nan 8.180 nan 0.000 0.568 16 W N 1.744 122.522 121.300 -0.869 0.000 2.770 16 W HA 0.202 4.862 4.660 -0.000 0.000 0.256 16 W C 1.422 177.846 176.519 -0.159 0.000 1.291 16 W CA 0.294 57.171 57.345 -0.780 0.000 1.396 16 W CB -1.128 27.540 29.460 -1.319 0.000 1.114 16 W HN -0.072 nan 8.180 nan 0.000 0.637 17 K N 1.077 121.061 120.400 -0.692 0.000 2.217 17 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 17 K C 2.100 178.630 176.600 -0.116 0.000 1.051 17 K CA 1.010 57.013 56.287 -0.474 0.000 0.952 17 K CB 0.005 32.092 32.500 -0.689 0.000 0.736 17 K HN -0.116 nan 8.250 nan 0.000 0.453 18 K N 0.394 120.783 120.400 -0.019 0.000 2.097 18 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 18 K C 0.654 177.329 176.600 0.126 0.000 1.050 18 K CA 0.700 57.030 56.287 0.072 0.000 0.938 18 K CB -0.172 32.408 32.500 0.134 0.000 0.718 18 K HN 0.030 nan 8.250 nan 0.000 0.442 19 L N 0.713 122.067 121.223 0.218 0.000 2.346 19 L HA 0.262 4.602 4.340 -0.000 0.000 0.276 19 L C -2.064 174.907 176.870 0.167 0.000 1.006 19 L CA -2.310 52.612 54.840 0.137 0.000 0.817 19 L CB 2.090 44.131 42.059 -0.030 0.000 1.272 19 L HN -0.191 nan 8.230 nan 0.000 0.421 20 P HA -0.141 nan 4.420 nan 0.000 0.217 20 P C 1.482 178.930 177.300 0.246 0.000 1.150 20 P CA 1.201 64.407 63.100 0.176 0.000 0.832 20 P CB 0.074 31.863 31.700 0.147 0.000 0.787 21 F N -0.976 119.007 119.950 0.055 0.000 2.095 21 F HA -0.249 4.279 4.527 0.000 0.000 0.298 21 F C 2.222 178.161 175.800 0.232 0.000 1.104 21 F CA 1.643 59.683 58.000 0.066 0.000 1.232 21 F CB -0.761 38.164 39.000 -0.124 0.000 0.987 21 F HN -0.099 nan 8.300 nan 0.000 0.475 22 Y N -0.307 120.323 120.300 0.549 0.000 2.181 22 Y HA -0.247 4.302 4.550 -0.000 0.000 0.288 22 Y C 2.602 178.742 175.900 0.400 0.000 1.146 22 Y CA 1.055 59.461 58.100 0.510 0.000 1.164 22 Y CB -0.461 38.283 38.460 0.473 0.000 0.982 22 Y HN -0.067 nan 8.280 nan 0.000 0.515 23 R N -0.572 120.208 120.500 0.466 0.000 2.091 23 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 23 R C 2.110 178.527 176.300 0.194 0.000 1.136 23 R CA 1.909 58.204 56.100 0.324 0.000 0.959 23 R CB -0.654 29.786 30.300 0.233 0.000 0.856 23 R HN 0.305 nan 8.270 nan 0.000 0.437 24 F N -0.193 119.815 119.950 0.097 0.000 2.134 24 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 24 F C 2.355 178.173 175.800 0.031 0.000 1.097 24 F CA 1.395 59.399 58.000 0.007 0.000 1.264 24 F CB -0.220 38.717 39.000 -0.107 0.000 1.001 24 F HN 0.040 nan 8.300 nan 0.000 0.479 25 Y N -0.024 120.422 120.300 0.243 0.000 2.128 25 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 25 Y C 2.301 178.270 175.900 0.115 0.000 1.154 25 Y CA 1.704 59.924 58.100 0.201 0.000 1.149 25 Y CB -0.477 38.165 38.460 0.303 0.000 0.976 25 Y HN -0.040 nan 8.280 nan 0.000 0.505 26 M N -0.167 119.382 119.600 -0.086 0.000 2.073 26 M HA -0.220 4.260 4.480 -0.000 0.000 0.258 26 M C 2.305 178.404 176.300 -0.334 0.000 1.070 26 M CA 1.569 56.646 55.300 -0.372 0.000 1.103 26 M CB -1.532 30.802 32.600 -0.443 0.000 1.321 26 M HN 0.533 nan 8.290 nan 0.000 0.405 27 L N 0.297 121.399 121.223 -0.202 0.000 2.043 27 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 27 L C 2.602 179.399 176.870 -0.121 0.000 1.075 27 L CA 1.975 56.710 54.840 -0.176 0.000 0.752 27 L CB -0.779 41.149 42.059 -0.219 0.000 0.891 27 L HN 0.297 nan 8.230 nan 0.000 0.432 28 R N -0.717 119.747 120.500 -0.060 0.000 2.091 28 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 28 R C 1.979 178.246 176.300 -0.054 0.000 1.136 28 R CA 1.604 57.710 56.100 0.010 0.000 0.959 28 R CB -0.144 30.211 30.300 0.091 0.000 0.856 28 R HN 0.455 nan 8.270 nan 0.000 0.437 29 E N -0.626 119.445 120.200 -0.214 0.000 2.208 29 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 29 E C 1.802 178.311 176.600 -0.152 0.000 0.988 29 E CA 1.089 57.368 56.400 -0.202 0.000 0.828 29 E CB -0.229 29.254 29.700 -0.362 0.000 0.763 29 E HN 0.565 nan 8.360 nan 0.000 0.478 30 G N 1.627 110.324 108.800 -0.172 0.000 2.535 30 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 30 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 30 G C 1.690 176.537 174.900 -0.089 0.000 1.122 30 G CA 1.415 46.430 45.100 -0.141 0.000 0.769 30 G HN 0.395 nan 8.290 nan 0.000 0.549 31 T N -1.589 112.927 114.554 -0.064 0.000 3.007 31 T HA 0.232 4.582 4.350 -0.000 0.000 0.270 31 T C 2.453 177.113 174.700 -0.066 0.000 1.107 31 T CA 1.305 63.378 62.100 -0.045 0.000 1.118 31 T CB -0.116 68.749 68.868 -0.004 0.000 0.889 31 T HN 0.262 nan 8.240 nan 0.000 0.506 32 A N 1.165 123.942 122.820 -0.072 0.000 2.019 32 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 32 A C 2.513 180.082 177.584 -0.026 0.000 1.164 32 A CA 1.351 53.346 52.037 -0.069 0.000 0.644 32 A CB -0.947 18.020 19.000 -0.056 0.000 0.805 32 A HN 0.441 nan 8.150 nan 0.000 0.449 33 V N 0.505 120.408 119.914 -0.018 0.000 2.223 33 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 33 V C -0.049 176.095 176.094 0.084 0.000 1.045 33 V CA 2.450 64.759 62.300 0.015 0.000 1.000 33 V CB -1.711 30.099 31.823 -0.021 0.000 0.635 33 V HN 0.369 nan 8.190 nan 0.000 0.445 34 P HA -0.109 nan 4.420 nan 0.000 0.218 34 P C 1.620 179.046 177.300 0.210 0.000 1.149 34 P CA 1.804 65.018 63.100 0.190 0.000 0.817 34 P CB -0.161 31.602 31.700 0.105 0.000 0.785 35 A N -0.610 122.259 122.820 0.081 0.000 1.933 35 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 35 A C 2.330 179.969 177.584 0.092 0.000 1.175 35 A CA 1.779 53.840 52.037 0.041 0.000 0.628 35 A CB -1.649 17.293 19.000 -0.096 0.000 0.814 35 A HN 0.052 nan 8.150 nan 0.000 0.444 36 V N -1.017 118.955 119.914 0.097 0.000 2.323 36 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 36 V C 2.224 178.417 176.094 0.165 0.000 1.041 36 V CA 1.618 63.978 62.300 0.102 0.000 1.025 36 V CB -0.918 30.958 31.823 0.089 0.000 0.656 36 V HN 0.875 nan 8.190 nan 0.000 0.451 37 W N 0.316 121.646 121.300 0.051 0.000 2.317 37 W HA -0.342 4.317 4.660 -0.000 0.000 0.318 37 W C 2.435 179.020 176.519 0.110 0.000 1.227 37 W CA 2.253 59.638 57.345 0.067 0.000 1.269 37 W CB -0.569 28.925 29.460 0.058 0.000 1.155 37 W HN 0.360 nan 8.180 nan 0.000 0.484 38 F N 1.997 121.812 119.950 -0.225 0.000 2.102 38 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 38 F C 2.897 178.557 175.800 -0.234 0.000 1.105 38 F CA 2.572 60.377 58.000 -0.325 0.000 1.239 38 F CB -1.152 37.773 39.000 -0.125 0.000 0.991 38 F HN -0.174 nan 8.300 nan 0.000 0.474 39 S N 0.228 115.824 115.700 -0.172 0.000 2.419 39 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 39 S C 2.101 176.554 174.600 -0.245 0.000 1.019 39 S CA 1.291 59.351 58.200 -0.232 0.000 0.982 39 S CB -0.523 62.634 63.200 -0.071 0.000 0.789 39 S HN 0.330 nan 8.310 nan 0.000 0.490 40 I N 1.722 122.171 120.570 -0.201 0.000 2.163 40 I HA -0.104 4.066 4.170 -0.000 0.000 0.240 40 I C 2.405 178.396 176.117 -0.211 0.000 1.081 40 I CA 1.409 62.625 61.300 -0.140 0.000 1.353 40 I CB -1.592 36.387 38.000 -0.035 0.000 1.054 40 I HN 0.431 nan 8.210 nan 0.000 0.407 41 E N 0.765 120.679 120.200 -0.477 0.000 2.130 41 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 41 E C 2.350 178.843 176.600 -0.178 0.000 0.998 41 E CA 1.141 57.299 56.400 -0.404 0.000 0.806 41 E CB -0.230 29.123 29.700 -0.578 0.000 0.738 41 E HN 0.446 nan 8.360 nan 0.000 0.459 42 L N 0.816 121.814 121.223 -0.375 0.000 2.131 42 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 42 L C 2.396 179.115 176.870 -0.252 0.000 1.092 42 L CA 0.524 55.170 54.840 -0.323 0.000 0.759 42 L CB -0.351 41.440 42.059 -0.448 0.000 0.903 42 L HN 0.205 nan 8.230 nan 0.000 0.435 43 I N -0.844 119.596 120.570 -0.218 0.000 2.179 43 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 43 I C 2.543 178.529 176.117 -0.219 0.000 1.088 43 I CA 1.795 62.936 61.300 -0.266 0.000 1.357 43 I CB -0.989 36.912 38.000 -0.166 0.000 1.051 43 I HN 0.144 nan 8.210 nan 0.000 0.409 44 F N 1.711 121.536 119.950 -0.207 0.000 2.091 44 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 44 F C 2.671 178.210 175.800 -0.436 0.000 1.103 44 F CA 2.079 59.980 58.000 -0.166 0.000 1.228 44 F CB -1.040 37.928 39.000 -0.054 0.000 0.984 44 F HN 0.082 nan 8.300 nan 0.000 0.477 45 G N -0.585 107.882 108.800 -0.554 0.000 2.421 45 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 45 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 45 G C 1.612 176.278 174.900 -0.391 0.000 1.171 45 G CA 0.871 45.317 45.100 -1.090 0.000 0.775 45 G HN 0.325 nan 8.290 nan 0.000 0.543 46 L N -0.344 120.694 121.223 -0.309 0.000 2.042 46 L HA 0.098 4.438 4.340 -0.000 0.000 0.210 46 L C 2.570 179.325 176.870 -0.191 0.000 1.076 46 L CA 1.653 56.326 54.840 -0.279 0.000 0.749 46 L CB -0.458 41.351 42.059 -0.417 0.000 0.893 46 L HN 0.298 nan 8.230 nan 0.000 0.432 47 F N -1.271 118.571 119.950 -0.180 0.000 2.234 47 F HA -0.066 4.461 4.527 -0.000 0.000 0.296 47 F C 2.400 178.121 175.800 -0.132 0.000 1.089 47 F CA 0.396 58.297 58.000 -0.165 0.000 1.343 47 F CB -0.302 38.568 39.000 -0.218 0.000 1.040 47 F HN 0.189 nan 8.300 nan 0.000 0.498 48 A N 0.049 122.890 122.820 0.036 0.000 1.968 48 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 48 A C 1.986 179.673 177.584 0.172 0.000 1.169 48 A CA 1.045 53.119 52.037 0.063 0.000 0.638 48 A CB -0.846 18.158 19.000 0.006 0.000 0.812 48 A HN 0.443 nan 8.150 nan 0.000 0.446 49 L N -1.362 119.964 121.223 0.172 0.000 2.217 49 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 49 L C 2.157 179.031 176.870 0.006 0.000 1.107 49 L CA 1.453 56.358 54.840 0.108 0.000 0.783 49 L CB -0.105 41.910 42.059 -0.074 0.000 0.919 49 L HN 0.100 nan 8.230 nan 0.000 0.442 50 K N 0.093 120.513 120.400 0.035 0.000 2.116 50 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 50 K C 1.621 178.239 176.600 0.029 0.000 1.052 50 K CA 0.833 57.139 56.287 0.032 0.000 0.952 50 K CB -0.229 32.328 32.500 0.095 0.000 0.729 50 K HN 0.418 nan 8.250 nan 0.000 0.446 51 N N 0.580 119.306 118.700 0.044 0.000 2.550 51 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 51 N C 0.717 176.248 175.510 0.035 0.000 1.110 51 N CA 0.993 54.058 53.050 0.025 0.000 0.912 51 N CB 0.404 38.901 38.487 0.016 0.000 0.968 51 N HN 0.333 nan 8.380 nan 0.000 0.448 52 G N 0.313 109.141 108.800 0.047 0.000 2.408 52 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.682 52 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.682 52 G C -2.204 172.753 174.900 0.094 0.000 1.303 52 G CA -0.428 44.700 45.100 0.045 0.000 0.966 52 G HN -0.086 nan 8.290 nan 0.000 0.560 53 P HA -0.032 nan 4.420 nan 0.000 0.218 53 P C 1.269 178.683 177.300 0.191 0.000 1.149 53 P CA 1.726 64.906 63.100 0.133 0.000 0.817 53 P CB 0.240 31.987 31.700 0.079 0.000 0.785 54 E N 0.730 121.010 120.200 0.133 0.000 2.072 54 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 54 E C 2.113 178.798 176.600 0.142 0.000 0.985 54 E CA 1.465 57.937 56.400 0.121 0.000 0.801 54 E CB -1.029 28.718 29.700 0.078 0.000 0.750 54 E HN 0.118 nan 8.360 nan 0.000 0.452 55 A N 0.905 123.815 122.820 0.151 0.000 1.897 55 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 55 A C 2.181 179.906 177.584 0.234 0.000 1.181 55 A CA 1.224 53.354 52.037 0.155 0.000 0.620 55 A CB -1.269 17.800 19.000 0.115 0.000 0.821 55 A HN 0.677 nan 8.150 nan 0.000 0.443 56 W N 1.086 122.447 121.300 0.102 0.000 2.363 56 W HA -0.169 4.491 4.660 -0.000 0.000 0.296 56 W C 2.038 178.692 176.519 0.225 0.000 1.212 56 W CA 1.877 59.320 57.345 0.163 0.000 1.260 56 W CB -0.322 29.197 29.460 0.098 0.000 1.131 56 W HN 0.411 nan 8.180 nan 0.000 0.530 57 A N 1.129 124.084 122.820 0.225 0.000 1.972 57 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 57 A C 2.292 179.887 177.584 0.019 0.000 1.169 57 A CA 2.126 54.224 52.037 0.102 0.000 0.635 57 A CB -1.501 17.590 19.000 0.151 0.000 0.810 57 A HN 0.372 nan 8.150 nan 0.000 0.446 58 G N -1.807 107.034 108.800 0.069 0.000 2.464 58 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.217 58 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.217 58 G C 1.381 176.328 174.900 0.079 0.000 1.138 58 G CA 0.846 45.989 45.100 0.073 0.000 0.793 58 G HN 0.551 nan 8.290 nan 0.000 0.539 59 F N 1.220 121.109 119.950 -0.102 0.000 2.234 59 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 59 F C 2.381 178.053 175.800 -0.213 0.000 1.087 59 F CA 1.019 58.932 58.000 -0.146 0.000 1.340 59 F CB 0.139 39.002 39.000 -0.228 0.000 1.031 59 F HN -0.010 nan 8.300 nan 0.000 0.500 60 V N 0.368 119.992 119.914 -0.484 0.000 2.379 60 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 60 V C 1.964 177.894 176.094 -0.273 0.000 1.044 60 V CA 2.047 64.051 62.300 -0.493 0.000 1.036 60 V CB -0.652 30.951 31.823 -0.365 0.000 0.664 60 V HN 0.271 nan 8.190 nan 0.000 0.453 61 D N -0.526 119.789 120.400 -0.141 0.000 2.218 61 D HA -0.166 4.474 4.640 -0.000 0.000 0.204 61 D C 1.862 178.130 176.300 -0.052 0.000 0.976 61 D CA 1.109 55.068 54.000 -0.069 0.000 0.853 61 D CB -0.122 40.671 40.800 -0.012 0.000 0.939 61 D HN 0.490 nan 8.370 nan 0.000 0.481 62 F N 1.028 120.853 119.950 -0.208 0.000 2.146 62 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 62 F C 2.069 177.730 175.800 -0.232 0.000 1.096 62 F CA 1.021 58.902 58.000 -0.198 0.000 1.275 62 F CB -0.028 38.843 39.000 -0.215 0.000 1.008 62 F HN -0.129 nan 8.300 nan 0.000 0.480 63 L N -0.147 120.888 121.223 -0.313 0.000 2.291 63 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 63 L C 2.277 178.993 176.870 -0.256 0.000 1.120 63 L CA 0.796 55.431 54.840 -0.342 0.000 0.799 63 L CB -0.750 41.091 42.059 -0.364 0.000 0.925 63 L HN 0.214 nan 8.230 nan 0.000 0.446 64 Q N -0.102 119.572 119.800 -0.211 0.000 2.224 64 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 64 Q C 0.862 176.773 176.000 -0.148 0.000 0.970 64 Q CA 0.151 55.867 55.803 -0.145 0.000 0.865 64 Q CB -0.154 28.521 28.738 -0.105 0.000 0.922 64 Q HN 0.394 nan 8.270 nan 0.000 0.445 65 N N 1.616 120.193 118.700 -0.205 0.000 2.357 65 N HA -0.067 4.673 4.740 -0.000 0.000 0.257 65 N C -1.767 173.637 175.510 -0.177 0.000 1.250 65 N CA -0.800 52.128 53.050 -0.203 0.000 0.862 65 N CB 1.006 39.310 38.487 -0.305 0.000 1.066 65 N HN -0.043 nan 8.380 nan 0.000 0.468 66 P HA -0.162 nan 4.420 nan 0.000 0.216 66 P C 1.508 178.743 177.300 -0.108 0.000 1.153 66 P CA 0.982 64.022 63.100 -0.100 0.000 0.858 66 P CB 0.205 31.859 31.700 -0.077 0.000 0.789 67 V N 0.805 120.642 119.914 -0.128 0.000 2.287 67 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 67 V C 2.710 178.723 176.094 -0.136 0.000 1.053 67 V CA 1.681 63.903 62.300 -0.130 0.000 1.027 67 V CB -1.165 30.573 31.823 -0.141 0.000 0.646 67 V HN -0.019 nan 8.190 nan 0.000 0.447 68 I N -0.011 120.444 120.570 -0.192 0.000 2.226 68 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 68 I C 2.492 178.571 176.117 -0.064 0.000 1.100 68 I CA 1.468 62.675 61.300 -0.155 0.000 1.374 68 I CB -1.384 36.400 38.000 -0.361 0.000 1.057 68 I HN 0.182 nan 8.210 nan 0.000 0.413 69 V N 1.135 120.995 119.914 -0.091 0.000 2.287 69 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 69 V C 2.536 178.610 176.094 -0.032 0.000 1.053 69 V CA 1.740 64.008 62.300 -0.053 0.000 1.027 69 V CB -0.429 31.357 31.823 -0.062 0.000 0.646 69 V HN 0.271 nan 8.190 nan 0.000 0.447 70 I N -0.510 120.031 120.570 -0.048 0.000 2.179 70 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 70 I C 2.288 178.384 176.117 -0.036 0.000 1.088 70 I CA 1.806 63.079 61.300 -0.044 0.000 1.357 70 I CB -0.210 37.755 38.000 -0.058 0.000 1.051 70 I HN 0.227 nan 8.210 nan 0.000 0.409 71 I N 0.483 121.028 120.570 -0.042 0.000 2.286 71 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 71 I C 2.003 178.167 176.117 0.078 0.000 1.115 71 I CA 1.600 62.876 61.300 -0.040 0.000 1.392 71 I CB -0.518 37.402 38.000 -0.132 0.000 1.065 71 I HN 0.326 nan 8.210 nan 0.000 0.418 72 N N 0.353 119.130 118.700 0.129 0.000 2.270 72 N HA -0.140 4.600 4.740 -0.000 0.000 0.181 72 N C 1.791 177.334 175.510 0.056 0.000 1.016 72 N CA 0.560 53.700 53.050 0.151 0.000 0.870 72 N CB 0.115 38.677 38.487 0.125 0.000 0.979 72 N HN 0.113 nan 8.380 nan 0.000 0.431 73 L N 1.493 122.728 121.223 0.020 0.000 2.012 73 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 73 L C 1.975 178.842 176.870 -0.005 0.000 1.073 73 L CA 1.390 56.229 54.840 -0.002 0.000 0.748 73 L CB -0.568 41.483 42.059 -0.012 0.000 0.891 73 L HN 0.194 nan 8.230 nan 0.000 0.431 74 I N -1.394 119.172 120.570 -0.006 0.000 2.208 74 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 74 I C 2.201 178.319 176.117 0.000 0.000 1.097 74 I CA 1.603 62.895 61.300 -0.014 0.000 1.363 74 I CB -0.717 37.263 38.000 -0.034 0.000 1.051 74 I HN 0.278 nan 8.210 nan 0.000 0.413 75 T N 1.234 115.810 114.554 0.036 0.000 2.720 75 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 75 T C 1.857 176.540 174.700 -0.029 0.000 1.037 75 T CA 1.412 63.544 62.100 0.054 0.000 1.144 75 T CB -0.355 68.612 68.868 0.166 0.000 0.864 75 T HN 0.204 nan 8.240 nan 0.000 0.444 76 L N 1.499 122.693 121.223 -0.049 0.000 2.056 76 L HA 0.141 4.481 4.340 -0.000 0.000 0.207 76 L C 2.622 179.468 176.870 -0.039 0.000 1.078 76 L CA 1.836 56.632 54.840 -0.075 0.000 0.749 76 L CB -1.118 40.903 42.059 -0.063 0.000 0.901 76 L HN 0.217 nan 8.230 nan 0.000 0.433 77 A N -0.414 122.393 122.820 -0.021 0.000 1.940 77 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 77 A C 2.446 180.028 177.584 -0.004 0.000 1.176 77 A CA 1.940 53.971 52.037 -0.009 0.000 0.631 77 A CB -1.153 17.841 19.000 -0.011 0.000 0.814 77 A HN 0.598 nan 8.150 nan 0.000 0.446 78 A N -0.150 122.664 122.820 -0.010 0.000 1.873 78 A HA 0.189 4.509 4.320 -0.000 0.000 0.215 78 A C 2.546 180.133 177.584 0.006 0.000 1.186 78 A CA 2.076 54.111 52.037 -0.004 0.000 0.616 78 A CB -1.151 17.843 19.000 -0.010 0.000 0.823 78 A HN 1.105 nan 8.150 nan 0.000 0.442 79 A N -0.246 122.560 122.820 -0.024 0.000 1.917 79 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 79 A C 2.196 179.781 177.584 0.002 0.000 1.182 79 A CA 1.665 53.684 52.037 -0.030 0.000 0.633 79 A CB -0.690 18.248 19.000 -0.103 0.000 0.819 79 A HN 0.484 nan 8.150 nan 0.000 0.448 80 L N -1.266 119.956 121.223 -0.002 0.000 2.083 80 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 80 L C 2.559 179.455 176.870 0.042 0.000 1.083 80 L CA 1.173 56.026 54.840 0.021 0.000 0.752 80 L CB -0.437 41.647 42.059 0.042 0.000 0.899 80 L HN 0.493 nan 8.230 nan 0.000 0.433 81 L N -0.527 120.731 121.223 0.057 0.000 2.046 81 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 81 L C 2.566 179.488 176.870 0.087 0.000 1.077 81 L CA 1.938 56.829 54.840 0.085 0.000 0.747 81 L CB -0.689 41.419 42.059 0.082 0.000 0.896 81 L HN 0.267 nan 8.230 nan 0.000 0.432 82 H N -0.921 118.139 119.070 -0.015 0.000 2.319 82 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 82 H C 1.974 177.263 175.328 -0.066 0.000 1.092 82 H CA 2.503 58.539 56.048 -0.020 0.000 1.302 82 H CB -0.491 29.223 29.762 -0.081 0.000 1.373 82 H HN 0.377 nan 8.280 nan 0.000 0.497 83 T N 0.727 115.084 114.554 -0.328 0.000 2.652 83 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 83 T C 1.975 176.251 174.700 -0.708 0.000 1.039 83 T CA 1.742 63.414 62.100 -0.714 0.000 1.153 83 T CB -0.264 68.196 68.868 -0.681 0.000 0.863 83 T HN 0.355 nan 8.240 nan 0.000 0.428 84 K N 0.524 120.797 120.400 -0.213 0.000 2.063 84 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 84 K C 2.489 179.135 176.600 0.076 0.000 1.048 84 K CA 1.839 58.189 56.287 0.104 0.000 0.928 84 K CB -0.268 32.373 32.500 0.235 0.000 0.713 84 K HN 0.564 nan 8.250 nan 0.000 0.442 85 T N -1.890 112.684 114.554 0.033 0.000 2.896 85 T HA -0.136 4.214 4.350 -0.000 0.000 0.263 85 T C 1.756 176.502 174.700 0.076 0.000 1.050 85 T CA 0.452 62.594 62.100 0.070 0.000 1.140 85 T CB -0.641 68.292 68.868 0.108 0.000 0.877 85 T HN 0.425 nan 8.240 nan 0.000 0.457 86 W N 1.259 122.430 121.300 -0.214 0.000 2.358 86 W HA -0.026 4.634 4.660 0.000 0.000 0.303 86 W C 1.665 178.232 176.519 0.081 0.000 1.208 86 W CA 0.647 57.896 57.345 -0.160 0.000 1.274 86 W CB -0.450 28.747 29.460 -0.438 0.000 1.138 86 W HN 0.297 nan 8.180 nan 0.000 0.515 87 F N 0.692 120.619 119.950 -0.037 0.000 2.293 87 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 87 F C 2.285 178.045 175.800 -0.066 0.000 1.086 87 F CA 0.888 58.824 58.000 -0.108 0.000 1.375 87 F CB -0.283 38.570 39.000 -0.246 0.000 1.045 87 F HN -0.090 nan 8.300 nan 0.000 0.516 88 E N 0.383 120.679 120.200 0.160 0.000 2.152 88 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 88 E C 2.118 178.714 176.600 -0.007 0.000 0.983 88 E CA 0.751 57.200 56.400 0.082 0.000 0.818 88 E CB 0.100 29.844 29.700 0.074 0.000 0.758 88 E HN 0.464 nan 8.360 nan 0.000 0.467 89 L N -0.273 120.900 121.223 -0.083 0.000 2.286 89 L HA 0.142 4.482 4.340 -0.000 0.000 0.203 89 L C 2.555 179.290 176.870 -0.225 0.000 1.068 89 L CA 0.465 55.216 54.840 -0.150 0.000 0.811 89 L CB -0.375 41.573 42.059 -0.185 0.000 0.989 89 L HN 0.055 nan 8.230 nan 0.000 0.467 90 A N 1.508 124.116 122.820 -0.354 0.000 1.903 90 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 90 A C 0.034 177.514 177.584 -0.175 0.000 1.191 90 A CA 2.066 53.901 52.037 -0.337 0.000 0.638 90 A CB -1.997 16.783 19.000 -0.367 0.000 0.823 90 A HN 0.316 nan 8.150 nan 0.000 0.451 91 P HA -0.162 nan 4.420 nan 0.000 0.221 91 P C 0.760 178.021 177.300 -0.064 0.000 1.145 91 P CA 1.313 64.364 63.100 -0.081 0.000 0.795 91 P CB -0.168 31.497 31.700 -0.057 0.000 0.775 92 K N -0.564 119.794 120.400 -0.070 0.000 2.525 92 K HA 0.115 4.435 4.320 -0.000 0.000 0.192 92 K C 1.946 178.515 176.600 -0.051 0.000 1.029 92 K CA 0.523 56.780 56.287 -0.051 0.000 1.029 92 K CB -0.123 32.350 32.500 -0.045 0.000 0.814 92 K HN 0.071 nan 8.250 nan 0.000 0.503 93 A N 1.263 124.044 122.820 -0.065 0.000 1.935 93 A HA 0.188 4.508 4.320 -0.000 0.000 0.214 93 A C 1.107 178.670 177.584 -0.036 0.000 1.178 93 A CA 0.585 52.590 52.037 -0.053 0.000 0.640 93 A CB 0.066 19.026 19.000 -0.066 0.000 0.825 93 A HN 0.237 nan 8.150 nan 0.000 0.447 94 A N 0.223 123.022 122.820 -0.036 0.000 2.310 94 A HA 0.543 4.863 4.320 -0.000 0.000 0.299 94 A C -0.312 177.258 177.584 -0.022 0.000 1.147 94 A CA -0.427 51.594 52.037 -0.026 0.000 0.818 94 A CB 0.074 19.058 19.000 -0.026 0.000 1.096 94 A HN 0.319 nan 8.150 nan 0.000 0.495 95 N N 2.010 120.700 118.700 -0.016 0.000 2.706 95 N HA 0.470 5.210 4.740 -0.000 0.000 0.240 95 N C -1.398 174.105 175.510 -0.011 0.000 1.039 95 N CA -0.193 52.849 53.050 -0.013 0.000 0.888 95 N CB -0.027 38.453 38.487 -0.011 0.000 1.128 95 N HN 0.495 nan 8.380 nan 0.000 0.512 96 I N 3.066 123.629 120.570 -0.012 0.000 2.404 96 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 96 I C -0.234 175.878 176.117 -0.008 0.000 0.992 96 I CA -0.975 60.319 61.300 -0.010 0.000 1.149 96 I CB 1.623 39.616 38.000 -0.012 0.000 1.315 96 I HN 0.210 nan 8.210 nan 0.000 0.446 97 I N 6.646 127.212 120.570 -0.007 0.000 2.336 97 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 97 I C 0.013 176.127 176.117 -0.005 0.000 0.991 97 I CA -0.826 60.471 61.300 -0.006 0.000 1.227 97 I CB 1.417 39.414 38.000 -0.005 0.000 1.366 97 I HN 0.250 nan 8.210 nan 0.000 0.466 98 V N 3.744 123.655 119.914 -0.005 0.000 2.370 98 V HA 0.606 4.726 4.120 -0.000 0.000 0.283 98 V C 0.524 176.616 176.094 -0.003 0.000 1.023 98 V CA -0.608 61.689 62.300 -0.004 0.000 0.857 98 V CB 1.070 32.890 31.823 -0.004 0.000 0.985 98 V HN 0.938 nan 8.190 nan 0.000 0.443 99 K N 2.909 123.307 120.400 -0.003 0.000 2.409 99 K HA -0.277 4.043 4.320 -0.000 0.000 0.157 99 K C 0.460 177.058 176.600 -0.003 0.000 0.912 99 K CA 2.353 58.638 56.287 -0.003 0.000 0.367 99 K CB -1.234 31.265 32.500 -0.002 0.000 0.739 99 K HN 0.871 nan 8.250 nan 0.000 0.746 100 D N 0.910 121.309 120.400 -0.002 0.000 2.513 100 D HA 0.245 4.885 4.640 -0.000 0.000 0.222 100 D C -0.969 175.329 176.300 -0.003 0.000 1.210 100 D CA 0.130 54.129 54.000 -0.002 0.000 0.825 100 D CB 0.574 41.373 40.800 -0.002 0.000 1.037 100 D HN 0.230 nan 8.370 nan 0.000 0.506 101 E N 0.865 121.063 120.200 -0.003 0.000 2.222 101 E HA 0.203 4.553 4.350 -0.000 0.000 0.267 101 E C -0.398 176.200 176.600 -0.004 0.000 0.884 101 E CA -0.805 55.594 56.400 -0.003 0.000 0.764 101 E CB 2.470 32.169 29.700 -0.002 0.000 1.169 101 E HN -0.109 nan 8.360 nan 0.000 0.413 102 K N 4.400 124.798 120.400 -0.004 0.000 2.436 102 K HA 0.060 4.380 4.320 -0.000 0.000 0.282 102 K C 0.228 176.825 176.600 -0.005 0.000 1.044 102 K CA -0.106 56.178 56.287 -0.005 0.000 1.028 102 K CB 0.334 32.831 32.500 -0.005 0.000 0.919 102 K HN 0.518 nan 8.250 nan 0.000 0.474 103 M N 2.694 122.291 119.600 -0.006 0.000 2.243 103 M HA 0.259 4.739 4.480 -0.000 0.000 0.341 103 M C 0.353 176.649 176.300 -0.006 0.000 1.130 103 M CA -0.029 55.267 55.300 -0.006 0.000 1.162 103 M CB 0.964 33.560 32.600 -0.007 0.000 1.497 103 M HN 0.535 nan 8.290 nan 0.000 0.456 104 G N 2.489 111.287 108.800 -0.003 0.000 2.527 104 G HA2 0.439 4.399 3.960 -0.000 0.000 0.248 104 G HA3 0.439 4.399 3.960 -0.000 0.000 0.248 104 G C -2.293 172.605 174.900 -0.003 0.000 1.231 104 G CA -1.448 43.651 45.100 -0.002 0.000 0.838 104 G HN 0.674 nan 8.290 nan 0.000 0.570 105 P HA 0.052 nan 4.420 nan 0.000 0.241 105 P C 1.104 178.408 177.300 0.007 0.000 1.191 105 P CA 0.513 63.611 63.100 -0.005 0.000 0.771 105 P CB 0.446 32.143 31.700 -0.005 0.000 0.929 106 E N 0.273 120.481 120.200 0.014 0.000 2.051 106 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 106 E C -0.536 176.080 176.600 0.027 0.000 0.991 106 E CA 1.717 58.133 56.400 0.027 0.000 0.799 106 E CB -2.302 27.411 29.700 0.022 0.000 0.748 106 E HN 0.385 nan 8.360 nan 0.000 0.449 107 P HA -0.095 nan 4.420 nan 0.000 0.220 107 P C 0.965 178.263 177.300 -0.003 0.000 1.148 107 P CA 1.044 64.149 63.100 0.008 0.000 0.803 107 P CB 0.073 31.773 31.700 -0.000 0.000 0.782 108 I N -1.463 119.098 120.570 -0.016 0.000 2.333 108 I HA -0.156 4.014 4.170 -0.000 0.000 0.246 108 I C 2.176 178.250 176.117 -0.071 0.000 1.106 108 I CA 1.030 62.300 61.300 -0.050 0.000 1.411 108 I CB -0.508 37.456 38.000 -0.060 0.000 1.082 108 I HN -0.153 nan 8.210 nan 0.000 0.420 109 I N 0.989 121.551 120.570 -0.013 0.000 2.194 109 I HA -0.336 3.834 4.170 -0.000 0.000 0.246 109 I C 2.515 178.720 176.117 0.146 0.000 1.093 109 I CA 1.592 62.926 61.300 0.057 0.000 1.355 109 I CB -0.454 37.649 38.000 0.171 0.000 1.046 109 I HN 0.175 nan 8.210 nan 0.000 0.413 110 K N 0.569 121.042 120.400 0.122 0.000 1.991 110 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 110 K C 2.328 178.982 176.600 0.091 0.000 1.049 110 K CA 1.978 58.348 56.287 0.138 0.000 0.932 110 K CB -0.321 32.223 32.500 0.074 0.000 0.717 110 K HN 0.199 nan 8.250 nan 0.000 0.441 111 S N 1.699 117.402 115.700 0.004 0.000 2.372 111 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 111 S C 2.027 176.569 174.600 -0.097 0.000 1.044 111 S CA 1.391 59.569 58.200 -0.037 0.000 1.050 111 S CB -0.401 62.762 63.200 -0.062 0.000 0.901 111 S HN 0.180 nan 8.310 nan 0.000 0.447 112 L N -0.813 120.248 121.223 -0.270 0.000 2.017 112 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 112 L C 2.411 179.057 176.870 -0.373 0.000 1.073 112 L CA 1.389 55.851 54.840 -0.629 0.000 0.745 112 L CB -0.464 40.676 42.059 -1.530 0.000 0.894 112 L HN 0.376 nan 8.230 nan 0.000 0.432 113 W N -0.382 120.877 121.300 -0.069 0.000 2.358 113 W HA -0.218 4.442 4.660 -0.000 0.000 0.303 113 W C 2.683 179.274 176.519 0.120 0.000 1.208 113 W CA 1.111 58.593 57.345 0.228 0.000 1.274 113 W CB -0.297 29.285 29.460 0.204 0.000 1.138 113 W HN 0.133 nan 8.180 nan 0.000 0.515 114 A N -0.128 122.853 122.820 0.269 0.000 1.883 114 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 114 A C 1.956 179.610 177.584 0.117 0.000 1.186 114 A CA 2.311 54.443 52.037 0.159 0.000 0.624 114 A CB -1.224 17.831 19.000 0.091 0.000 0.822 114 A HN 0.095 nan 8.150 nan 0.000 0.444 115 V N -0.024 119.932 119.914 0.070 0.000 2.407 115 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 115 V C 2.718 178.863 176.094 0.085 0.000 1.055 115 V CA 2.441 64.769 62.300 0.046 0.000 1.049 115 V CB -1.356 30.464 31.823 -0.005 0.000 0.662 115 V HN 0.645 nan 8.190 nan 0.000 0.455 116 T N -0.202 114.437 114.554 0.143 0.000 2.737 116 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 116 T C 1.986 176.787 174.700 0.168 0.000 1.038 116 T CA 1.516 63.718 62.100 0.170 0.000 1.144 116 T CB -0.267 68.735 68.868 0.224 0.000 0.866 116 T HN 0.271 nan 8.240 nan 0.000 0.434 117 V N 1.430 121.470 119.914 0.210 0.000 2.287 117 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 117 V C 2.697 178.851 176.094 0.101 0.000 1.053 117 V CA 1.501 63.901 62.300 0.166 0.000 1.027 117 V CB -0.678 31.245 31.823 0.168 0.000 0.646 117 V HN 0.326 nan 8.190 nan 0.000 0.447 118 V N 0.088 120.051 119.914 0.081 0.000 2.358 118 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 118 V C 2.677 178.797 176.094 0.043 0.000 1.047 118 V CA 1.822 64.149 62.300 0.046 0.000 1.035 118 V CB -1.178 30.664 31.823 0.032 0.000 0.658 118 V HN 0.552 nan 8.190 nan 0.000 0.452 119 A N 0.144 122.997 122.820 0.054 0.000 1.908 119 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 119 A C 2.409 180.026 177.584 0.054 0.000 1.181 119 A CA 2.653 54.719 52.037 0.048 0.000 0.627 119 A CB -1.077 17.954 19.000 0.050 0.000 0.818 119 A HN 0.512 nan 8.150 nan 0.000 0.445 120 T N 0.481 115.075 114.554 0.067 0.000 2.652 120 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 120 T C 1.821 176.562 174.700 0.068 0.000 1.039 120 T CA 1.741 63.883 62.100 0.069 0.000 1.153 120 T CB -0.479 68.439 68.868 0.083 0.000 0.863 120 T HN 0.442 nan 8.240 nan 0.000 0.428 121 I N 0.704 121.310 120.570 0.060 0.000 2.142 121 I HA -0.144 4.026 4.170 -0.000 0.000 0.240 121 I C 2.548 178.700 176.117 0.059 0.000 1.078 121 I CA 0.840 62.169 61.300 0.049 0.000 1.343 121 I CB -0.631 37.379 38.000 0.016 0.000 1.046 121 I HN 0.050 nan 8.210 nan 0.000 0.405 122 V N 1.186 121.125 119.914 0.041 0.000 2.324 122 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 122 V C 2.323 178.482 176.094 0.107 0.000 1.060 122 V CA 2.092 64.430 62.300 0.064 0.000 1.042 122 V CB -0.452 31.389 31.823 0.030 0.000 0.650 122 V HN 0.347 nan 8.190 nan 0.000 0.450 123 I N -1.023 119.593 120.570 0.076 0.000 2.202 123 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 123 I C 2.294 178.462 176.117 0.084 0.000 1.091 123 I CA 1.422 62.761 61.300 0.066 0.000 1.368 123 I CB -0.233 37.799 38.000 0.053 0.000 1.058 123 I HN 0.238 nan 8.210 nan 0.000 0.410 124 L N -0.362 120.922 121.223 0.100 0.000 2.127 124 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 124 L C 2.472 179.426 176.870 0.140 0.000 1.089 124 L CA 1.289 56.201 54.840 0.121 0.000 0.757 124 L CB -0.454 41.679 42.059 0.123 0.000 0.899 124 L HN 0.230 nan 8.230 nan 0.000 0.434 125 F N -0.053 119.848 119.950 -0.081 0.000 2.060 125 F HA -0.187 4.340 4.527 -0.000 0.000 0.295 125 F C 2.246 178.057 175.800 0.018 0.000 1.120 125 F CA 1.682 59.537 58.000 -0.243 0.000 1.205 125 F CB -0.469 38.368 39.000 -0.272 0.000 0.986 125 F HN -0.258 nan 8.300 nan 0.000 0.470 126 V N 0.811 120.687 119.914 -0.064 0.000 2.332 126 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 126 V C 2.766 178.813 176.094 -0.078 0.000 1.055 126 V CA 1.881 64.049 62.300 -0.221 0.000 1.038 126 V CB -1.752 29.971 31.823 -0.167 0.000 0.651 126 V HN 0.503 nan 8.190 nan 0.000 0.450 127 A N -0.577 122.253 122.820 0.017 0.000 1.902 127 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 127 A C 2.191 179.846 177.584 0.119 0.000 1.181 127 A CA 1.869 53.944 52.037 0.064 0.000 0.623 127 A CB -0.341 18.708 19.000 0.081 0.000 0.818 127 A HN 0.513 nan 8.150 nan 0.000 0.443 128 L N -3.246 118.088 121.223 0.185 0.000 2.388 128 L HA 0.072 4.412 4.340 -0.000 0.000 0.209 128 L C 2.360 179.386 176.870 0.260 0.000 1.061 128 L CA 0.422 55.400 54.840 0.229 0.000 0.834 128 L CB -0.346 41.881 42.059 0.279 0.000 1.029 128 L HN 0.330 nan 8.230 nan 0.000 0.473 129 Y N -0.771 119.539 120.300 0.016 0.000 2.314 129 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 129 Y C 0.904 176.730 175.900 -0.124 0.000 1.129 129 Y CA 0.034 58.082 58.100 -0.087 0.000 1.201 129 Y CB -0.304 37.974 38.460 -0.305 0.000 0.999 129 Y HN 0.062 nan 8.280 nan 0.000 0.541 130 W N 0.000 121.266 121.300 -0.057 0.000 2.388 130 W HA 0.000 4.660 4.660 0.000 0.000 0.303 130 W CA 0.000 57.305 57.345 -0.066 0.000 1.226 130 W CB 0.000 29.400 29.460 -0.101 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535