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 1s5a_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXLXNEFE KACETLRKFX AYXLEKDXKS WTELWDENAV FEFPYAPEGS DATA SEQUENCE PKRIEGKAAI YDYIKDYPKQ IHLSSFTAPT VYRSADSNTV IAEFQCDGHV DATA SEQUENCE IETGLPYRQS YISVIETRDG RIVRYRDYWN PLVVKEAFG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.589 174.600 -0.018 0.000 1.055 -2 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 -2 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 -1 N N 3.244 121.933 118.700 -0.018 0.000 2.629 -1 N HA 0.474 5.211 4.740 -0.005 0.000 0.277 -1 N C -0.097 175.409 175.510 -0.007 0.000 1.188 -1 N CA 0.175 53.216 53.050 -0.015 0.000 0.835 -1 N CB 1.661 40.135 38.487 -0.021 0.000 1.420 -1 N HN 0.826 nan 8.380 nan 0.000 0.542 5 E N 0.622 120.848 120.200 0.042 0.000 2.152 5 E HA 0.103 4.450 4.350 -0.005 0.000 0.192 5 E C 1.545 178.182 176.600 0.062 0.000 0.983 5 E CA 0.833 57.252 56.400 0.031 0.000 0.818 5 E CB -0.207 29.511 29.700 0.029 0.000 0.758 5 E HN 0.277 nan 8.360 nan 0.000 0.467 6 F N 1.633 121.550 119.950 -0.055 0.000 2.186 6 F HA -0.042 4.482 4.527 -0.005 0.000 0.299 6 F C 1.769 177.529 175.800 -0.068 0.000 1.090 6 F CA 1.651 59.613 58.000 -0.063 0.000 1.307 6 F CB -0.194 38.774 39.000 -0.053 0.000 1.019 6 F HN 0.066 nan 8.300 nan 0.000 0.489 7 E N 0.115 120.254 120.200 -0.102 0.000 2.085 7 E HA -0.248 4.099 4.350 -0.005 0.000 0.194 7 E C 2.114 178.581 176.600 -0.223 0.000 0.994 7 E CA 1.634 57.913 56.400 -0.202 0.000 0.801 7 E CB -0.147 29.506 29.700 -0.079 0.000 0.743 7 E HN 0.453 nan 8.360 nan 0.000 0.453 8 K N 0.408 120.718 120.400 -0.150 0.000 2.057 8 K HA -0.056 4.261 4.320 -0.005 0.000 0.206 8 K C 2.209 178.696 176.600 -0.190 0.000 1.050 8 K CA 0.969 57.172 56.287 -0.140 0.000 0.935 8 K CB -0.097 32.349 32.500 -0.090 0.000 0.715 8 K HN 0.038 nan 8.250 nan 0.000 0.439 9 A N 1.107 123.802 122.820 -0.209 0.000 1.902 9 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 9 A C 2.380 179.763 177.584 -0.336 0.000 1.181 9 A CA 1.507 53.403 52.037 -0.236 0.000 0.623 9 A CB -1.059 17.853 19.000 -0.148 0.000 0.818 9 A HN 0.418 nan 8.150 nan 0.000 0.443 10 C N -0.975 118.024 119.300 -0.502 0.000 2.425 10 C HA -0.080 4.377 4.460 -0.005 0.000 0.277 10 C C 2.676 177.473 174.990 -0.322 0.000 1.280 10 C CA 1.256 59.979 59.018 -0.492 0.000 1.744 10 C CB -1.123 26.239 27.740 -0.631 0.000 1.989 10 C HN 0.801 nan 8.230 nan 0.000 0.491 11 E N 0.356 120.394 120.200 -0.269 0.000 2.072 11 E HA -0.188 4.158 4.350 -0.005 0.000 0.191 11 E C 1.970 178.456 176.600 -0.191 0.000 0.985 11 E CA 1.639 57.919 56.400 -0.200 0.000 0.801 11 E CB -0.094 29.512 29.700 -0.158 0.000 0.750 11 E HN 0.543 nan 8.360 nan 0.000 0.452 12 T N 1.328 115.764 114.554 -0.197 0.000 2.788 12 T HA -0.150 4.196 4.350 -0.005 0.000 0.268 12 T C 1.700 176.288 174.700 -0.188 0.000 1.044 12 T CA 1.050 63.041 62.100 -0.183 0.000 1.139 12 T CB -0.224 68.522 68.868 -0.204 0.000 0.867 12 T HN 0.113 nan 8.240 nan 0.000 0.454 13 L N 1.425 122.497 121.223 -0.251 0.000 2.093 13 L HA 0.060 4.397 4.340 -0.005 0.000 0.208 13 L C 2.465 179.181 176.870 -0.256 0.000 1.085 13 L CA 1.698 56.354 54.840 -0.307 0.000 0.755 13 L CB -0.555 41.288 42.059 -0.361 0.000 0.904 13 L HN 0.085 nan 8.230 nan 0.000 0.435 14 R N -0.430 119.929 120.500 -0.235 0.000 2.075 14 R HA -0.165 4.172 4.340 -0.005 0.000 0.232 14 R C 2.260 178.430 176.300 -0.216 0.000 1.126 14 R CA 1.625 57.598 56.100 -0.212 0.000 0.963 14 R CB -0.152 30.037 30.300 -0.185 0.000 0.858 14 R HN 0.319 nan 8.270 nan 0.000 0.435 15 K N -0.278 119.969 120.400 -0.256 0.000 2.147 15 K HA -0.118 4.199 4.320 -0.005 0.000 0.205 15 K C 1.009 177.375 176.600 -0.391 0.000 1.049 15 K CA 0.735 56.729 56.287 -0.489 0.000 0.936 15 K CB -0.251 31.980 32.500 -0.448 0.000 0.722 15 K HN 0.066 nan 8.250 nan 0.000 0.446 22 E N 1.632 121.891 120.200 0.097 0.000 2.489 22 E HA 0.033 4.380 4.350 -0.005 0.000 0.193 22 E C -0.057 176.574 176.600 0.051 0.000 1.057 22 E CA 0.070 56.524 56.400 0.089 0.000 0.866 22 E CB 0.236 30.034 29.700 0.163 0.000 0.916 22 E HN 0.223 nan 8.360 nan 0.000 0.500 23 K N 0.793 121.206 120.400 0.022 0.000 3.281 23 K HA -0.192 4.125 4.320 -0.005 0.000 0.295 23 K C -0.156 176.448 176.600 0.007 0.000 1.233 23 K CA 0.828 57.102 56.287 -0.022 0.000 0.866 23 K CB -1.192 31.281 32.500 -0.044 0.000 1.265 23 K HN 0.154 nan 8.250 nan 0.000 0.482 27 S N 1.012 116.622 115.700 -0.151 0.000 2.383 27 S HA -0.142 4.324 4.470 -0.005 0.000 0.227 27 S C 1.280 175.764 174.600 -0.192 0.000 1.026 27 S CA 1.342 59.293 58.200 -0.415 0.000 0.981 27 S CB -0.203 62.297 63.200 -1.167 0.000 0.818 27 S HN 0.377 nan 8.310 nan 0.000 0.472 28 W N 2.606 123.813 121.300 -0.155 0.000 2.338 28 W HA -0.181 4.477 4.660 -0.004 0.000 0.304 28 W C 2.161 178.831 176.519 0.252 0.000 1.212 28 W CA 1.802 59.245 57.345 0.162 0.000 1.264 28 W CB -0.818 28.702 29.460 0.100 0.000 1.142 28 W HN 0.137 nan 8.180 nan 0.000 0.512 29 T N 0.748 115.605 114.554 0.504 0.000 2.833 29 T HA -0.177 4.170 4.350 -0.005 0.000 0.269 29 T C 1.293 176.135 174.700 0.236 0.000 1.054 29 T CA 1.499 63.814 62.100 0.359 0.000 1.135 29 T CB -0.276 68.785 68.868 0.321 0.000 0.869 29 T HN 0.097 nan 8.240 nan 0.000 0.466 30 E N 1.074 121.354 120.200 0.132 0.000 2.478 30 E HA 0.072 4.419 4.350 -0.005 0.000 0.198 30 E C 1.815 178.455 176.600 0.066 0.000 1.046 30 E CA 0.294 56.738 56.400 0.074 0.000 0.870 30 E CB -0.243 29.467 29.700 0.017 0.000 0.818 30 E HN 0.533 nan 8.360 nan 0.000 0.527 31 L N -1.146 120.107 121.223 0.049 0.000 2.492 31 L HA 0.015 4.352 4.340 -0.005 0.000 0.223 31 L C 0.443 177.188 176.870 -0.209 0.000 1.132 31 L CA 0.121 54.892 54.840 -0.115 0.000 0.850 31 L CB -0.106 41.791 42.059 -0.269 0.000 0.966 31 L HN 0.041 nan 8.230 nan 0.000 0.454 32 W N 0.261 121.454 121.300 -0.180 0.000 2.449 32 W HA 0.296 4.952 4.660 -0.006 0.000 0.331 32 W C 0.312 176.778 176.519 -0.088 0.000 1.119 32 W CA -0.845 56.405 57.345 -0.158 0.000 1.240 32 W CB 0.427 29.765 29.460 -0.202 0.000 1.251 32 W HN -0.190 nan 8.180 nan 0.000 0.576 33 D N 1.103 121.604 120.400 0.168 0.000 2.362 33 D HA -0.077 4.560 4.640 -0.005 0.000 0.242 33 D C 1.416 177.786 176.300 0.116 0.000 1.132 33 D CA 0.192 54.252 54.000 0.099 0.000 0.907 33 D CB 1.016 41.857 40.800 0.070 0.000 1.195 33 D HN 0.618 nan 8.370 nan 0.000 0.429 34 E N 1.952 122.194 120.200 0.071 0.000 2.130 34 E HA -0.267 4.080 4.350 -0.005 0.000 0.196 34 E C 0.145 176.781 176.600 0.059 0.000 0.998 34 E CA 1.008 57.443 56.400 0.057 0.000 0.806 34 E CB 0.068 29.789 29.700 0.036 0.000 0.738 34 E HN 0.437 nan 8.360 nan 0.000 0.459 35 N N 0.359 119.097 118.700 0.063 0.000 2.389 35 N HA 0.192 4.929 4.740 -0.005 0.000 0.260 35 N C -0.706 174.853 175.510 0.081 0.000 1.191 35 N CA 0.247 53.333 53.050 0.060 0.000 0.885 35 N CB 1.134 39.647 38.487 0.044 0.000 1.162 35 N HN 0.115 nan 8.380 nan 0.000 0.512 36 A N 0.368 123.262 122.820 0.122 0.000 2.406 36 A HA 0.371 4.688 4.320 -0.005 0.000 0.243 36 A C 0.345 178.023 177.584 0.156 0.000 1.082 36 A CA 0.098 52.245 52.037 0.183 0.000 0.786 36 A CB 0.598 19.824 19.000 0.378 0.000 1.029 36 A HN 0.045 nan 8.150 nan 0.000 0.495 37 V N 2.050 122.074 119.914 0.182 0.000 2.495 37 V HA 0.445 4.562 4.120 -0.005 0.000 0.298 37 V C -1.053 175.191 176.094 0.251 0.000 1.031 37 V CA -0.353 62.035 62.300 0.147 0.000 0.871 37 V CB 1.407 33.283 31.823 0.089 0.000 0.988 37 V HN 0.733 nan 8.190 nan 0.000 0.432 38 F N 4.447 124.355 119.950 -0.069 0.000 2.427 38 F HA 0.608 5.132 4.527 -0.005 0.000 0.348 38 F C 0.103 175.550 175.800 -0.588 0.000 1.125 38 F CA -1.386 56.484 58.000 -0.217 0.000 0.989 38 F CB 1.431 40.221 39.000 -0.350 0.000 1.165 38 F HN 0.567 nan 8.300 nan 0.000 0.442 39 E N 5.198 125.158 120.200 -0.401 0.000 2.227 39 E HA 0.419 4.766 4.350 -0.005 0.000 0.268 39 E C -1.566 174.478 176.600 -0.928 0.000 0.907 39 E CA -0.728 55.297 56.400 -0.626 0.000 0.786 39 E CB 2.159 31.700 29.700 -0.264 0.000 1.191 39 E HN 0.319 nan 8.360 nan 0.000 0.411 40 F N 1.946 121.725 119.950 -0.286 0.000 2.453 40 F HA 0.300 4.824 4.527 -0.004 0.000 0.358 40 F C -1.948 173.571 175.800 -0.469 0.000 1.129 40 F CA -2.238 55.508 58.000 -0.424 0.000 1.200 40 F CB 1.155 39.997 39.000 -0.263 0.000 1.431 40 F HN 0.325 nan 8.300 nan 0.000 0.503 41 P HA -0.207 nan 4.420 nan 0.000 0.217 41 P C 0.667 177.918 177.300 -0.081 0.000 1.148 41 P CA 1.680 64.515 63.100 -0.441 0.000 0.828 41 P CB 0.026 31.108 31.700 -1.029 0.000 0.783 42 Y N -1.768 118.286 120.300 -0.411 0.000 2.607 42 Y HA 0.524 5.070 4.550 -0.006 0.000 0.266 42 Y C 1.003 176.756 175.900 -0.245 0.000 1.178 42 Y CA -1.801 56.138 58.100 -0.268 0.000 1.226 42 Y CB -1.204 37.135 38.460 -0.202 0.000 1.144 42 Y HN -0.177 nan 8.280 nan 0.000 0.528 43 A N 1.797 124.555 122.820 -0.103 0.000 2.498 43 A HA 0.345 4.661 4.320 -0.005 0.000 0.239 43 A C -2.209 175.477 177.584 0.171 0.000 1.068 43 A CA -0.856 51.264 52.037 0.139 0.000 0.766 43 A CB -0.212 18.895 19.000 0.179 0.000 1.003 43 A HN 0.047 nan 8.150 nan 0.000 0.497 44 P HA 0.161 nan 4.420 nan 0.000 0.274 44 P C -0.195 177.169 177.300 0.107 0.000 1.246 44 P CA -0.407 62.783 63.100 0.150 0.000 0.795 44 P CB 0.448 32.247 31.700 0.164 0.000 1.006 45 E N 0.583 120.829 120.200 0.077 0.000 2.437 45 E HA 0.157 4.504 4.350 -0.005 0.000 0.263 45 E C 1.456 178.089 176.600 0.056 0.000 1.030 45 E CA 1.265 57.700 56.400 0.059 0.000 0.934 45 E CB -0.161 29.566 29.700 0.044 0.000 0.943 45 E HN 0.798 nan 8.360 nan 0.000 0.444 46 G N 2.155 110.983 108.800 0.047 0.000 2.205 46 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.261 46 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.261 46 G C 0.424 175.350 174.900 0.043 0.000 0.980 46 G CA 0.490 45.613 45.100 0.038 0.000 0.632 46 G HN 0.440 nan 8.290 nan 0.000 0.533 47 S N 1.387 117.124 115.700 0.061 0.000 2.593 47 S HA 0.651 5.118 4.470 -0.005 0.000 0.297 47 S C -2.280 172.365 174.600 0.074 0.000 1.112 47 S CA -0.951 57.290 58.200 0.067 0.000 1.043 47 S CB 1.920 65.181 63.200 0.103 0.000 1.054 47 S HN 0.183 nan 8.310 nan 0.000 0.516 48 P HA 0.165 nan 4.420 nan 0.000 0.265 48 P C 0.198 177.603 177.300 0.176 0.000 1.193 48 P CA -0.056 63.098 63.100 0.089 0.000 0.765 48 P CB 0.462 32.196 31.700 0.056 0.000 0.823 49 K N 1.971 122.478 120.400 0.179 0.000 2.365 49 K HA 0.155 4.472 4.320 -0.005 0.000 0.195 49 K C 0.716 177.385 176.600 0.115 0.000 1.079 49 K CA 0.515 56.906 56.287 0.173 0.000 0.979 49 K CB 0.825 33.369 32.500 0.072 0.000 0.929 49 K HN 0.404 nan 8.250 nan 0.000 0.523 50 R N 0.273 120.821 120.500 0.080 0.000 2.566 50 R HA 0.443 4.780 4.340 -0.005 0.000 0.271 50 R C -1.645 174.658 176.300 0.006 0.000 1.071 50 R CA -0.363 55.711 56.100 -0.044 0.000 0.915 50 R CB 1.290 31.570 30.300 -0.034 0.000 1.228 50 R HN -0.075 nan 8.270 nan 0.000 0.449 51 I N 2.413 122.964 120.570 -0.031 0.000 2.647 51 I HA 0.375 4.542 4.170 -0.005 0.000 0.295 51 I C -0.828 175.309 176.117 0.033 0.000 1.078 51 I CA -0.704 60.609 61.300 0.021 0.000 1.048 51 I CB 2.637 40.652 38.000 0.024 0.000 1.239 51 I HN 0.565 nan 8.210 nan 0.000 0.421 52 E N 3.326 123.550 120.200 0.040 0.000 2.272 52 E HA 0.685 5.032 4.350 -0.005 0.000 0.269 52 E C -0.695 175.930 176.600 0.041 0.000 0.877 52 E CA -0.877 55.549 56.400 0.043 0.000 0.755 52 E CB 2.439 32.162 29.700 0.039 0.000 1.192 52 E HN 0.874 nan 8.360 nan 0.000 0.422 53 G N 2.120 110.944 108.800 0.041 0.000 2.788 53 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.686 53 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.686 53 G C 0.311 175.223 174.900 0.020 0.000 1.147 53 G CA -0.066 45.056 45.100 0.038 0.000 0.755 53 G HN 0.618 nan 8.290 nan 0.000 0.634 54 K N 1.062 121.477 120.400 0.026 0.000 2.074 54 K HA -0.052 4.265 4.320 -0.005 0.000 0.209 54 K C 2.858 179.489 176.600 0.051 0.000 1.048 54 K CA 2.549 58.843 56.287 0.012 0.000 0.926 54 K CB -0.292 32.230 32.500 0.036 0.000 0.713 54 K HN 1.159 nan 8.250 nan 0.000 0.444 55 A N 1.001 123.861 122.820 0.068 0.000 1.883 55 A HA -0.128 4.189 4.320 -0.005 0.000 0.217 55 A C 2.357 180.029 177.584 0.147 0.000 1.186 55 A CA 2.032 54.138 52.037 0.115 0.000 0.624 55 A CB -0.908 18.140 19.000 0.080 0.000 0.822 55 A HN 0.516 nan 8.150 nan 0.000 0.444 56 A N -0.340 122.540 122.820 0.099 0.000 1.930 56 A HA -0.032 4.285 4.320 -0.005 0.000 0.217 56 A C 2.111 179.775 177.584 0.133 0.000 1.175 56 A CA 1.441 53.540 52.037 0.103 0.000 0.627 56 A CB -0.572 18.474 19.000 0.077 0.000 0.815 56 A HN 0.508 nan 8.150 nan 0.000 0.443 57 I N -1.987 118.638 120.570 0.091 0.000 2.252 57 I HA -0.238 3.929 4.170 -0.005 0.000 0.245 57 I C 2.458 178.699 176.117 0.205 0.000 1.102 57 I CA 1.583 62.938 61.300 0.091 0.000 1.385 57 I CB -0.395 37.430 38.000 -0.291 0.000 1.064 57 I HN 0.531 nan 8.210 nan 0.000 0.414 58 Y N 2.061 122.398 120.300 0.062 0.000 2.145 58 Y HA -0.299 4.249 4.550 -0.005 0.000 0.286 58 Y C 2.180 178.126 175.900 0.076 0.000 1.145 58 Y CA 1.680 59.830 58.100 0.083 0.000 1.148 58 Y CB -0.436 38.054 38.460 0.051 0.000 0.981 58 Y HN 0.189 nan 8.280 nan 0.000 0.507 59 D N -0.992 119.389 120.400 -0.032 0.000 2.144 59 D HA -0.233 4.404 4.640 -0.005 0.000 0.199 59 D C 1.942 178.186 176.300 -0.093 0.000 0.984 59 D CA 1.631 55.557 54.000 -0.124 0.000 0.834 59 D CB -0.684 40.126 40.800 0.018 0.000 0.955 59 D HN 0.536 nan 8.370 nan 0.000 0.465 60 Y N 0.557 120.804 120.300 -0.088 0.000 2.200 60 Y HA -0.112 4.435 4.550 -0.005 0.000 0.290 60 Y C 2.080 177.898 175.900 -0.137 0.000 1.137 60 Y CA 1.034 59.085 58.100 -0.081 0.000 1.163 60 Y CB -0.069 38.404 38.460 0.022 0.000 0.988 60 Y HN -0.132 nan 8.280 nan 0.000 0.518 61 I N 0.865 121.388 120.570 -0.077 0.000 3.228 61 I HA -0.078 4.089 4.170 -0.005 0.000 0.279 61 I C 2.311 178.248 176.117 -0.299 0.000 1.221 61 I CA 0.596 61.749 61.300 -0.244 0.000 1.458 61 I CB -0.498 37.397 38.000 -0.176 0.000 1.105 61 I HN 0.240 nan 8.210 nan 0.000 0.445 62 K N -0.210 119.966 120.400 -0.374 0.000 2.127 62 K HA -0.234 4.083 4.320 -0.005 0.000 0.208 62 K C 0.575 177.023 176.600 -0.254 0.000 1.047 62 K CA 2.076 58.119 56.287 -0.407 0.000 0.927 62 K CB -0.568 31.497 32.500 -0.725 0.000 0.716 62 K HN 0.293 nan 8.250 nan 0.000 0.450 63 D N -0.504 119.747 120.400 -0.248 0.000 2.340 63 D HA -0.024 4.612 4.640 -0.005 0.000 0.217 63 D C 1.194 177.392 176.300 -0.169 0.000 1.081 63 D CA -0.054 53.828 54.000 -0.197 0.000 0.842 63 D CB -0.035 40.642 40.800 -0.204 0.000 0.934 63 D HN 0.210 nan 8.370 nan 0.000 0.511 64 Y N 2.423 122.529 120.300 -0.324 0.000 2.165 64 Y HA -0.125 4.422 4.550 -0.005 0.000 0.286 64 Y C -0.870 174.884 175.900 -0.243 0.000 1.155 64 Y CA 1.195 59.105 58.100 -0.316 0.000 1.164 64 Y CB -1.171 37.088 38.460 -0.335 0.000 0.978 64 Y HN 0.014 nan 8.280 nan 0.000 0.513 65 P HA -0.149 nan 4.420 nan 0.000 0.219 65 P C 0.978 178.134 177.300 -0.241 0.000 1.146 65 P CA 2.146 65.074 63.100 -0.287 0.000 0.808 65 P CB -0.061 31.539 31.700 -0.166 0.000 0.779 66 K N -0.897 119.383 120.400 -0.200 0.000 2.459 66 K HA -0.004 4.313 4.320 -0.005 0.000 0.193 66 K C 1.764 178.253 176.600 -0.186 0.000 1.030 66 K CA 0.743 56.934 56.287 -0.160 0.000 1.026 66 K CB 0.083 32.503 32.500 -0.133 0.000 0.809 66 K HN 0.317 nan 8.250 nan 0.000 0.504 67 Q N -0.399 119.243 119.800 -0.264 0.000 2.462 67 Q HA 0.181 4.518 4.340 -0.005 0.000 0.224 67 Q C 0.220 176.073 176.000 -0.245 0.000 0.911 67 Q CA 0.397 56.046 55.803 -0.256 0.000 0.925 67 Q CB 1.037 29.565 28.738 -0.351 0.000 1.063 67 Q HN 0.048 nan 8.270 nan 0.000 0.572 68 I N 0.886 121.168 120.570 -0.479 0.000 2.582 68 I HA 0.215 4.382 4.170 -0.005 0.000 0.292 68 I C -0.883 174.918 176.117 -0.527 0.000 1.066 68 I CA -0.681 60.286 61.300 -0.555 0.000 1.053 68 I CB 1.847 39.341 38.000 -0.843 0.000 1.241 68 I HN 0.224 nan 8.210 nan 0.000 0.421 69 H N 7.164 125.883 119.070 -0.585 0.000 2.556 69 H HA 0.465 5.018 4.556 -0.004 0.000 0.310 69 H C -1.418 173.677 175.328 -0.387 0.000 1.057 69 H CA -0.468 55.266 56.048 -0.523 0.000 1.264 69 H CB 1.224 30.540 29.762 -0.744 0.000 1.404 69 H HN 0.459 nan 8.280 nan 0.000 0.462 70 L N 4.337 125.204 121.223 -0.594 0.000 2.292 70 L HA 0.145 4.482 4.340 -0.005 0.000 0.284 70 L C 1.024 177.651 176.870 -0.406 0.000 1.065 70 L CA -0.311 54.300 54.840 -0.382 0.000 0.806 70 L CB 1.595 43.472 42.059 -0.303 0.000 1.175 70 L HN 0.591 nan 8.230 nan 0.000 0.431 71 S N 0.004 115.610 115.700 -0.157 0.000 2.564 71 S HA 0.152 4.618 4.470 -0.005 0.000 0.231 71 S C 0.253 174.823 174.600 -0.051 0.000 1.067 71 S CA 0.117 58.305 58.200 -0.019 0.000 0.908 71 S CB 0.566 63.849 63.200 0.139 0.000 0.809 71 S HN 0.807 nan 8.310 nan 0.000 0.491 72 S N -0.041 115.577 115.700 -0.138 0.000 2.611 72 S HA 0.773 5.240 4.470 -0.005 0.000 0.268 72 S C -1.775 172.700 174.600 -0.208 0.000 1.156 72 S CA -0.823 57.328 58.200 -0.081 0.000 0.817 72 S CB 1.059 64.277 63.200 0.029 0.000 1.122 72 S HN 0.051 nan 8.310 nan 0.000 0.466 73 F N 0.945 120.980 119.950 0.141 0.000 2.576 73 F HA 0.682 5.207 4.527 -0.003 0.000 0.313 73 F C 0.825 176.719 175.800 0.157 0.000 1.078 73 F CA -0.236 57.878 58.000 0.190 0.000 0.921 73 F CB 2.455 41.550 39.000 0.160 0.000 1.232 73 F HN 0.931 nan 8.300 nan 0.000 0.459 74 T N -0.470 114.331 114.554 0.412 0.000 2.847 74 T HA 0.705 5.052 4.350 -0.005 0.000 0.279 74 T C 0.113 174.952 174.700 0.231 0.000 0.984 74 T CA -0.751 61.507 62.100 0.264 0.000 0.988 74 T CB 1.195 70.204 68.868 0.236 0.000 1.040 74 T HN 0.835 nan 8.240 nan 0.000 0.528 75 A N 3.099 126.008 122.820 0.148 0.000 2.522 75 A HA 0.444 4.761 4.320 -0.005 0.000 0.256 75 A C -1.612 176.034 177.584 0.103 0.000 1.086 75 A CA -1.158 50.935 52.037 0.092 0.000 0.763 75 A CB -0.891 18.145 19.000 0.060 0.000 1.024 75 A HN 0.787 nan 8.150 nan 0.000 0.502 76 P HA 0.199 nan 4.420 nan 0.000 0.275 76 P C -0.398 176.916 177.300 0.024 0.000 1.227 76 P CA 0.002 63.153 63.100 0.085 0.000 0.781 76 P CB 0.839 32.508 31.700 -0.052 0.000 0.906 77 T N 2.050 116.624 114.554 0.033 0.000 2.771 77 T HA 0.338 4.684 4.350 -0.005 0.000 0.291 77 T C -0.075 174.514 174.700 -0.185 0.000 0.954 77 T CA -0.244 61.785 62.100 -0.118 0.000 1.045 77 T CB 0.472 69.271 68.868 -0.114 0.000 0.917 77 T HN 0.125 nan 8.240 nan 0.000 0.484 78 V N 4.915 124.662 119.914 -0.278 0.000 2.443 78 V HA 0.389 4.506 4.120 -0.005 0.000 0.293 78 V C -1.185 174.761 176.094 -0.247 0.000 1.021 78 V CA -1.016 61.189 62.300 -0.158 0.000 0.848 78 V CB 0.794 32.627 31.823 0.017 0.000 0.998 78 V HN 0.784 nan 8.190 nan 0.000 0.424 79 Y N 4.161 124.477 120.300 0.028 0.000 2.361 79 Y HA 0.701 5.248 4.550 -0.006 0.000 0.332 79 Y C 0.726 176.580 175.900 -0.077 0.000 1.101 79 Y CA -0.806 57.272 58.100 -0.037 0.000 1.137 79 Y CB 1.410 39.848 38.460 -0.037 0.000 1.207 79 Y HN 0.629 nan 8.280 nan 0.000 0.463 80 R N 0.571 121.038 120.500 -0.054 0.000 2.670 80 R HA 0.654 4.991 4.340 -0.005 0.000 0.289 80 R C -0.550 175.679 176.300 -0.118 0.000 0.965 80 R CA -0.916 55.082 56.100 -0.170 0.000 0.899 80 R CB 1.740 31.673 30.300 -0.612 0.000 1.173 80 R HN 0.615 nan 8.270 nan 0.000 0.456 81 S N 1.539 117.192 115.700 -0.078 0.000 2.549 81 S HA 0.125 4.592 4.470 -0.005 0.000 0.286 81 S C 1.338 175.887 174.600 -0.084 0.000 1.314 81 S CA 0.162 58.323 58.200 -0.065 0.000 1.062 81 S CB 0.875 64.047 63.200 -0.046 0.000 0.865 81 S HN 0.757 nan 8.310 nan 0.000 0.498 82 A N 3.306 126.083 122.820 -0.071 0.000 2.067 82 A HA 0.017 4.334 4.320 -0.005 0.000 0.219 82 A C 1.187 178.737 177.584 -0.056 0.000 1.158 82 A CA 1.476 53.471 52.037 -0.069 0.000 0.661 82 A CB -0.254 18.712 19.000 -0.056 0.000 0.801 82 A HN 0.965 nan 8.150 nan 0.000 0.452 83 D N -1.694 118.679 120.400 -0.046 0.000 2.822 83 D HA 0.139 4.776 4.640 -0.005 0.000 0.327 83 D C -0.185 176.097 176.300 -0.029 0.000 1.577 83 D CA 0.616 54.595 54.000 -0.035 0.000 0.785 83 D CB -0.536 40.246 40.800 -0.029 0.000 1.199 83 D HN 0.338 nan 8.370 nan 0.000 0.443 84 S N -0.714 114.967 115.700 -0.032 0.000 2.705 84 S HA 0.480 4.947 4.470 -0.005 0.000 0.280 84 S C -0.544 174.043 174.600 -0.022 0.000 1.174 84 S CA -0.842 57.344 58.200 -0.024 0.000 0.823 84 S CB 1.303 64.488 63.200 -0.024 0.000 1.162 84 S HN -0.061 nan 8.310 nan 0.000 0.487 85 N N 1.099 119.789 118.700 -0.016 0.000 2.558 85 N HA 0.284 5.021 4.740 -0.005 0.000 0.281 85 N C -0.959 174.541 175.510 -0.017 0.000 1.219 85 N CA 0.011 53.056 53.050 -0.009 0.000 0.942 85 N CB 0.693 39.174 38.487 -0.010 0.000 1.241 85 N HN 0.561 nan 8.380 nan 0.000 0.511 86 T N 0.443 114.985 114.554 -0.020 0.000 2.823 86 T HA 0.500 4.847 4.350 -0.005 0.000 0.279 86 T C 0.300 174.991 174.700 -0.015 0.000 0.998 86 T CA -0.576 61.506 62.100 -0.029 0.000 0.994 86 T CB 1.986 70.837 68.868 -0.030 0.000 0.960 86 T HN 0.045 nan 8.240 nan 0.000 0.448 87 V N 0.808 120.710 119.914 -0.019 0.000 3.001 87 V HA 0.872 4.988 4.120 -0.005 0.000 0.314 87 V C -1.246 174.849 176.094 0.002 0.000 1.099 87 V CA -1.201 61.113 62.300 0.023 0.000 0.989 87 V CB 1.711 33.579 31.823 0.076 0.000 1.040 87 V HN 0.691 nan 8.190 nan 0.000 0.434 88 I N 2.322 122.937 120.570 0.074 0.000 2.466 88 I HA 0.857 5.024 4.170 -0.005 0.000 0.289 88 I C 0.218 176.424 176.117 0.149 0.000 1.026 88 I CA -0.447 60.911 61.300 0.097 0.000 1.078 88 I CB 1.711 39.793 38.000 0.136 0.000 1.249 88 I HN 1.079 nan 8.210 nan 0.000 0.429 89 A N 5.152 128.045 122.820 0.123 0.000 2.371 89 A HA 0.864 5.181 4.320 -0.005 0.000 0.311 89 A C -0.803 176.955 177.584 0.289 0.000 1.068 89 A CA -0.570 51.576 52.037 0.182 0.000 0.744 89 A CB 1.060 20.142 19.000 0.136 0.000 1.239 89 A HN 0.675 nan 8.150 nan 0.000 0.435 90 E N 0.835 121.206 120.200 0.284 0.000 2.187 90 E HA 0.678 5.024 4.350 -0.005 0.000 0.268 90 E C -1.367 175.448 176.600 0.358 0.000 0.896 90 E CA -0.340 56.194 56.400 0.224 0.000 0.766 90 E CB 1.974 31.774 29.700 0.167 0.000 1.142 90 E HN 0.623 nan 8.360 nan 0.000 0.408 91 F N -0.761 119.323 119.950 0.224 0.000 2.741 91 F HA 0.462 4.985 4.527 -0.005 0.000 0.311 91 F C -1.389 174.656 175.800 0.407 0.000 1.149 91 F CA -1.092 57.057 58.000 0.248 0.000 0.930 91 F CB 1.204 40.307 39.000 0.172 0.000 1.312 91 F HN 0.194 nan 8.300 nan 0.000 0.450 92 Q N 1.100 121.221 119.800 0.535 0.000 2.413 92 Q HA 0.693 5.030 4.340 -0.005 0.000 0.276 92 Q C -1.254 175.112 176.000 0.610 0.000 1.099 92 Q CA -1.097 54.982 55.803 0.460 0.000 0.814 92 Q CB 2.961 31.842 28.738 0.239 0.000 1.379 92 Q HN 1.008 nan 8.270 nan 0.000 0.436 93 C N -1.261 118.340 119.300 0.501 0.000 2.562 93 C HA 0.853 5.310 4.460 -0.005 0.000 0.332 93 C C -0.792 174.246 174.990 0.080 0.000 1.201 93 C CA -0.514 58.639 59.018 0.225 0.000 1.803 93 C CB 1.417 29.289 27.740 0.220 0.000 2.328 93 C HN 0.964 nan 8.230 nan 0.000 0.500 94 D N -0.248 120.137 120.400 -0.025 0.000 2.787 94 D HA 0.741 5.378 4.640 -0.005 0.000 0.246 94 D C 0.159 176.474 176.300 0.025 0.000 1.150 94 D CA 0.596 54.606 54.000 0.017 0.000 0.864 94 D CB 1.927 42.746 40.800 0.031 0.000 1.481 94 D HN 1.257 nan 8.370 nan 0.000 0.509 95 G N 1.591 110.456 108.800 0.108 0.000 2.529 95 G HA2 0.534 4.490 3.960 -0.005 0.000 0.238 95 G HA3 0.534 4.490 3.960 -0.005 0.000 0.238 95 G C -1.585 173.450 174.900 0.226 0.000 1.207 95 G CA -0.465 44.722 45.100 0.145 0.000 0.928 95 G HN 0.791 nan 8.290 nan 0.000 0.495 96 H N -2.345 116.814 119.070 0.148 0.000 3.037 96 H HA 0.698 5.252 4.556 -0.003 0.000 0.355 96 H C -1.199 174.138 175.328 0.016 0.000 1.263 96 H CA -1.054 55.044 56.048 0.083 0.000 1.129 96 H CB 1.337 31.114 29.762 0.024 0.000 1.861 96 H HN 0.442 nan 8.280 nan 0.000 0.546 97 V N 3.196 123.165 119.914 0.092 0.000 2.508 97 V HA -0.025 4.092 4.120 -0.005 0.000 0.281 97 V C 1.383 177.546 176.094 0.114 0.000 1.041 97 V CA -0.426 61.873 62.300 -0.002 0.000 1.016 97 V CB 0.365 32.179 31.823 -0.015 0.000 0.984 97 V HN 0.730 nan 8.190 nan 0.000 0.478 98 I N 3.025 123.608 120.570 0.022 0.000 2.179 98 I HA -0.181 3.986 4.170 -0.005 0.000 0.242 98 I C 2.334 178.488 176.117 0.060 0.000 1.088 98 I CA 1.602 62.935 61.300 0.056 0.000 1.357 98 I CB -0.716 37.268 38.000 -0.027 0.000 1.051 98 I HN 0.873 nan 8.210 nan 0.000 0.409 99 E N 0.800 121.026 120.200 0.043 0.000 2.077 99 E HA -0.233 4.114 4.350 -0.005 0.000 0.193 99 E C 1.972 178.590 176.600 0.030 0.000 0.989 99 E CA 2.357 58.775 56.400 0.030 0.000 0.800 99 E CB 0.150 29.872 29.700 0.036 0.000 0.746 99 E HN 0.585 nan 8.360 nan 0.000 0.452 100 T N -4.509 110.071 114.554 0.042 0.000 2.990 100 T HA 0.307 4.654 4.350 -0.005 0.000 0.250 100 T C 1.472 176.181 174.700 0.016 0.000 1.041 100 T CA 0.590 62.704 62.100 0.024 0.000 1.010 100 T CB 0.789 69.671 68.868 0.023 0.000 1.003 100 T HN 0.338 nan 8.240 nan 0.000 0.499 101 G N 1.564 110.397 108.800 0.055 0.000 2.184 101 G HA2 -0.227 3.729 3.960 -0.005 0.000 0.264 101 G HA3 -0.227 3.729 3.960 -0.005 0.000 0.264 101 G C -0.000 174.904 174.900 0.006 0.000 0.975 101 G CA 0.324 45.425 45.100 0.003 0.000 0.642 101 G HN 0.645 nan 8.290 nan 0.000 0.536 102 L N 1.223 122.473 121.223 0.046 0.000 2.452 102 L HA 0.359 4.696 4.340 -0.005 0.000 0.267 102 L C -1.532 175.395 176.870 0.096 0.000 1.188 102 L CA -1.955 52.909 54.840 0.041 0.000 0.821 102 L CB 0.443 42.515 42.059 0.022 0.000 1.102 102 L HN -0.102 nan 8.230 nan 0.000 0.470 103 P HA -0.075 nan 4.420 nan 0.000 0.265 103 P C -1.513 175.867 177.300 0.133 0.000 1.187 103 P CA 0.396 63.559 63.100 0.105 0.000 0.766 103 P CB 0.187 31.916 31.700 0.049 0.000 0.820 104 Y N 3.269 123.569 120.300 -0.000 0.000 2.329 104 Y HA 0.454 5.000 4.550 -0.007 0.000 0.328 104 Y C -0.476 175.419 175.900 -0.008 0.000 0.992 104 Y CA -0.716 57.358 58.100 -0.044 0.000 1.151 104 Y CB 1.373 39.788 38.460 -0.074 0.000 1.150 104 Y HN 0.236 nan 8.280 nan 0.000 0.450 105 R N 4.805 125.032 120.500 -0.455 0.000 2.473 105 R HA 0.343 4.680 4.340 -0.005 0.000 0.303 105 R C -1.368 174.668 176.300 -0.441 0.000 1.002 105 R CA -0.987 54.929 56.100 -0.307 0.000 0.884 105 R CB 1.945 32.165 30.300 -0.134 0.000 1.173 105 R HN 0.517 nan 8.270 nan 0.000 0.464 106 Q N 1.041 120.620 119.800 -0.368 0.000 2.345 106 Q HA 0.476 4.813 4.340 -0.005 0.000 0.268 106 Q C -1.146 174.717 176.000 -0.228 0.000 1.054 106 Q CA -0.405 55.173 55.803 -0.374 0.000 0.835 106 Q CB 2.359 30.843 28.738 -0.422 0.000 1.339 106 Q HN 0.489 nan 8.270 nan 0.000 0.447 107 S N 2.584 118.102 115.700 -0.304 0.000 2.478 107 S HA 0.618 5.084 4.470 -0.005 0.000 0.312 107 S C -1.456 172.959 174.600 -0.308 0.000 1.094 107 S CA -0.392 57.706 58.200 -0.170 0.000 1.081 107 S CB 0.347 63.515 63.200 -0.053 0.000 1.007 107 S HN 0.477 nan 8.310 nan 0.000 0.475 108 Y N 1.856 122.069 120.300 -0.145 0.000 2.429 108 Y HA 0.680 5.227 4.550 -0.005 0.000 0.342 108 Y C -0.096 175.662 175.900 -0.238 0.000 1.004 108 Y CA -0.932 57.037 58.100 -0.219 0.000 1.075 108 Y CB 1.358 39.394 38.460 -0.707 0.000 1.214 108 Y HN 0.567 nan 8.280 nan 0.000 0.455 109 I N 2.126 122.768 120.570 0.120 0.000 2.478 109 I HA 0.545 4.712 4.170 -0.005 0.000 0.287 109 I C -1.301 174.958 176.117 0.236 0.000 1.042 109 I CA -0.092 61.266 61.300 0.097 0.000 1.067 109 I CB 0.934 38.919 38.000 -0.025 0.000 1.233 109 I HN 0.584 nan 8.210 nan 0.000 0.431 110 S N 5.953 121.776 115.700 0.205 0.000 2.500 110 S HA 0.587 5.054 4.470 -0.005 0.000 0.301 110 S C -0.780 173.801 174.600 -0.031 0.000 1.092 110 S CA -0.645 57.632 58.200 0.128 0.000 1.030 110 S CB 2.123 65.323 63.200 -0.000 0.000 1.031 110 S HN 0.379 nan 8.310 nan 0.000 0.483 111 V N 4.086 123.964 119.914 -0.061 0.000 2.328 111 V HA 0.460 4.577 4.120 -0.005 0.000 0.278 111 V C -0.538 175.419 176.094 -0.229 0.000 1.021 111 V CA -0.343 61.913 62.300 -0.074 0.000 0.838 111 V CB 0.276 32.117 31.823 0.030 0.000 0.999 111 V HN 0.762 nan 8.190 nan 0.000 0.447 112 I N 4.134 124.541 120.570 -0.271 0.000 2.465 112 I HA 0.515 4.681 4.170 -0.005 0.000 0.291 112 I C -0.098 175.908 176.117 -0.184 0.000 1.014 112 I CA -0.437 60.657 61.300 -0.342 0.000 1.093 112 I CB 2.149 39.849 38.000 -0.500 0.000 1.267 112 I HN 0.567 nan 8.210 nan 0.000 0.431 113 E N 4.992 125.105 120.200 -0.144 0.000 2.171 113 E HA 0.555 4.902 4.350 -0.005 0.000 0.271 113 E C -1.112 175.424 176.600 -0.107 0.000 0.916 113 E CA -0.449 55.896 56.400 -0.091 0.000 0.774 113 E CB 1.868 31.539 29.700 -0.049 0.000 1.128 113 E HN 0.713 nan 8.360 nan 0.000 0.403 114 T N 1.486 115.986 114.554 -0.090 0.000 2.916 114 T HA 0.551 4.898 4.350 -0.005 0.000 0.292 114 T C -0.624 174.040 174.700 -0.061 0.000 1.055 114 T CA -1.094 60.947 62.100 -0.099 0.000 1.009 114 T CB 1.854 70.649 68.868 -0.121 0.000 1.118 114 T HN 0.323 nan 8.240 nan 0.000 0.497 115 R N 1.656 122.121 120.500 -0.058 0.000 2.500 115 R HA 0.321 4.658 4.340 -0.005 0.000 0.299 115 R C -0.858 175.418 176.300 -0.041 0.000 1.038 115 R CA -0.144 55.934 56.100 -0.037 0.000 0.903 115 R CB 0.531 30.816 30.300 -0.025 0.000 1.177 115 R HN 1.000 nan 8.270 nan 0.000 0.455 116 D N 3.127 123.506 120.400 -0.036 0.000 2.751 116 D HA -0.200 4.437 4.640 -0.005 0.000 0.233 116 D C 0.810 177.078 176.300 -0.053 0.000 1.149 116 D CA 2.504 56.482 54.000 -0.037 0.000 0.682 116 D CB -0.949 39.835 40.800 -0.027 0.000 1.068 116 D HN 1.063 nan 8.370 nan 0.000 0.429 117 G N -0.854 107.904 108.800 -0.071 0.000 2.284 117 G HA2 -0.379 3.578 3.960 -0.005 0.000 0.247 117 G HA3 -0.379 3.578 3.960 -0.005 0.000 0.247 117 G C 0.507 175.333 174.900 -0.124 0.000 1.012 117 G CA 0.403 45.444 45.100 -0.099 0.000 0.618 117 G HN 0.615 nan 8.290 nan 0.000 0.521 118 R N 0.253 120.692 120.500 -0.102 0.000 2.490 118 R HA 0.521 4.858 4.340 -0.005 0.000 0.280 118 R C 0.402 176.604 176.300 -0.164 0.000 1.077 118 R CA -0.381 55.648 56.100 -0.118 0.000 1.065 118 R CB 0.782 31.047 30.300 -0.058 0.000 1.003 118 R HN 0.322 nan 8.270 nan 0.000 0.470 119 I N 3.487 123.891 120.570 -0.277 0.000 2.379 119 I HA -0.052 4.115 4.170 -0.005 0.000 0.290 119 I C 1.525 177.566 176.117 -0.127 0.000 1.063 119 I CA -0.090 61.000 61.300 -0.350 0.000 1.351 119 I CB 1.148 38.619 38.000 -0.881 0.000 1.410 119 I HN 0.560 nan 8.210 nan 0.000 0.505 120 V N 2.809 122.687 119.914 -0.061 0.000 3.263 120 V HA 0.321 4.438 4.120 -0.005 0.000 0.248 120 V C 0.792 176.934 176.094 0.080 0.000 1.145 120 V CA 0.166 62.483 62.300 0.029 0.000 1.107 120 V CB -0.176 31.651 31.823 0.007 0.000 0.797 120 V HN 0.796 nan 8.190 nan 0.000 0.467 121 R N -0.719 119.813 120.500 0.053 0.000 2.584 121 R HA 0.531 4.868 4.340 -0.005 0.000 0.276 121 R C -2.390 173.985 176.300 0.125 0.000 1.046 121 R CA -0.640 55.526 56.100 0.110 0.000 0.906 121 R CB 2.349 32.681 30.300 0.053 0.000 1.215 121 R HN 0.379 nan 8.270 nan 0.000 0.449 122 Y N 3.463 123.835 120.300 0.121 0.000 2.315 122 Y HA 0.352 4.899 4.550 -0.005 0.000 0.324 122 Y C -1.173 174.851 175.900 0.206 0.000 1.062 122 Y CA -0.855 57.336 58.100 0.150 0.000 1.159 122 Y CB 1.307 39.876 38.460 0.183 0.000 1.145 122 Y HN 0.501 nan 8.280 nan 0.000 0.442 123 R N 4.273 124.927 120.500 0.258 0.000 2.215 123 R HA 0.206 4.543 4.340 -0.005 0.000 0.336 123 R C -1.463 174.964 176.300 0.212 0.000 0.996 123 R CA -0.433 55.720 56.100 0.088 0.000 0.847 123 R CB 0.542 30.809 30.300 -0.054 0.000 1.127 123 R HN 0.625 nan 8.270 nan 0.000 0.465 124 D N 4.380 124.919 120.400 0.231 0.000 2.485 124 D HA 0.108 4.745 4.640 -0.005 0.000 0.221 124 D C -1.229 175.024 176.300 -0.079 0.000 1.112 124 D CA -0.232 54.037 54.000 0.448 0.000 0.911 124 D CB 0.122 41.359 40.800 0.728 0.000 1.019 124 D HN 0.385 nan 8.370 nan 0.000 0.516 125 Y N 3.452 123.708 120.300 -0.074 0.000 2.316 125 Y HA 0.427 4.973 4.550 -0.006 0.000 0.331 125 Y C 0.282 176.110 175.900 -0.120 0.000 1.083 125 Y CA -0.294 57.559 58.100 -0.412 0.000 1.206 125 Y CB 0.699 38.902 38.460 -0.428 0.000 1.195 125 Y HN 0.254 nan 8.280 nan 0.000 0.497 126 W N 1.365 122.766 121.300 0.168 0.000 3.075 126 W HA 0.299 4.957 4.660 -0.004 0.000 0.334 126 W C -1.286 175.328 176.519 0.159 0.000 1.243 126 W CA -1.043 56.326 57.345 0.041 0.000 1.170 126 W CB 1.269 30.717 29.460 -0.020 0.000 1.452 126 W HN 0.295 nan 8.180 nan 0.000 0.572 127 N N 3.673 122.624 118.700 0.418 0.000 2.401 127 N HA 0.147 4.884 4.740 -0.005 0.000 0.255 127 N C -1.087 174.679 175.510 0.427 0.000 1.110 127 N CA -1.899 51.355 53.050 0.340 0.000 0.949 127 N CB 1.289 39.856 38.487 0.133 0.000 1.110 127 N HN 0.077 nan 8.380 nan 0.000 0.490 128 P HA -0.082 nan 4.420 nan 0.000 0.226 128 P C 1.359 178.800 177.300 0.234 0.000 1.153 128 P CA 0.759 64.129 63.100 0.451 0.000 0.777 128 P CB 0.546 32.474 31.700 0.381 0.000 0.794 129 L N -0.963 120.349 121.223 0.148 0.000 2.179 129 L HA -0.054 4.283 4.340 -0.005 0.000 0.208 129 L C 2.636 179.539 176.870 0.054 0.000 1.096 129 L CA 0.772 55.661 54.840 0.081 0.000 0.779 129 L CB -0.741 41.345 42.059 0.046 0.000 0.922 129 L HN -0.162 nan 8.230 nan 0.000 0.443 130 V N -0.532 119.410 119.914 0.047 0.000 2.427 130 V HA -0.220 3.897 4.120 -0.005 0.000 0.248 130 V C 2.428 178.526 176.094 0.008 0.000 1.051 130 V CA 1.295 63.582 62.300 -0.022 0.000 1.048 130 V CB 0.023 31.781 31.823 -0.108 0.000 0.666 130 V HN 0.179 nan 8.190 nan 0.000 0.456 131 V N -0.494 119.463 119.914 0.072 0.000 2.295 131 V HA -0.221 3.896 4.120 -0.005 0.000 0.246 131 V C 2.612 178.729 176.094 0.039 0.000 1.049 131 V CA 1.692 64.031 62.300 0.066 0.000 1.024 131 V CB -0.706 31.184 31.823 0.112 0.000 0.648 131 V HN 0.440 nan 8.190 nan 0.000 0.447 132 K N 0.360 120.813 120.400 0.088 0.000 2.015 132 K HA -0.245 4.072 4.320 -0.005 0.000 0.216 132 K C 2.074 178.690 176.600 0.027 0.000 1.052 132 K CA 2.062 58.397 56.287 0.080 0.000 0.937 132 K CB -0.554 31.991 32.500 0.074 0.000 0.719 132 K HN 0.616 nan 8.250 nan 0.000 0.446 133 E N 0.065 120.261 120.200 -0.006 0.000 2.153 133 E HA -0.153 4.194 4.350 -0.005 0.000 0.194 133 E C 1.908 178.461 176.600 -0.079 0.000 0.988 133 E CA 1.038 57.421 56.400 -0.028 0.000 0.811 133 E CB -0.065 29.620 29.700 -0.025 0.000 0.746 133 E HN 0.331 nan 8.360 nan 0.000 0.466 134 A N 0.533 123.234 122.820 -0.198 0.000 1.970 134 A HA -0.007 4.310 4.320 -0.005 0.000 0.216 134 A C 1.237 178.559 177.584 -0.437 0.000 1.170 134 A CA 0.564 52.363 52.037 -0.396 0.000 0.645 134 A CB -0.137 18.466 19.000 -0.662 0.000 0.816 134 A HN 0.189 nan 8.150 nan 0.000 0.447 135 F N 0.341 120.294 119.950 0.005 0.000 2.923 135 F HA 0.464 4.988 4.527 -0.004 0.000 0.314 135 F C 1.408 177.202 175.800 -0.011 0.000 1.196 135 F CA -0.024 57.961 58.000 -0.025 0.000 1.320 135 F CB 0.006 38.974 39.000 -0.053 0.000 0.953 135 F HN 0.386 nan 8.300 nan 0.000 0.505 136 G N 0.000 108.863 108.800 0.106 0.000 5.446 136 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 136 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 136 G CA 0.000 45.143 45.100 0.072 0.000 0.502 136 G HN 0.000 nan 8.290 nan 0.000 0.925