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 3ksf_1_H DATA FIRST_RESID 1 DATA SEQUENCE MTTINPTNYT LLKKQAASLI EDEHHMIAIL SNMSALLNDN LDQINWVGFY DATA SEQUENCE LLEQNELILG PFQGHPACVH IPIGKGVCGT AVSERRTQVV ADVHQFKGHI DATA SEQUENCE ACDANSKSEI VVPIFKDDKI IGVLDIDAPI TDRFDDNDKE HLEAIVKIIE DATA SEQUENCE KQLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 T N 3.152 117.697 114.554 -0.014 0.000 2.888 2 T HA 0.463 4.813 4.350 -0.000 0.000 0.301 2 T C -0.395 174.291 174.700 -0.023 0.000 1.001 2 T CA 0.776 62.864 62.100 -0.020 0.000 1.147 2 T CB 0.202 69.054 68.868 -0.026 0.000 0.931 2 T HN 0.727 nan 8.240 nan 0.000 0.541 3 T N 5.246 119.786 114.554 -0.024 0.000 2.900 3 T HA 0.649 4.999 4.350 -0.000 0.000 0.295 3 T C -1.012 173.668 174.700 -0.033 0.000 1.044 3 T CA -0.518 61.567 62.100 -0.025 0.000 0.995 3 T CB 1.132 69.989 68.868 -0.019 0.000 1.072 3 T HN 0.486 nan 8.240 nan 0.000 0.473 4 I N 3.190 123.740 120.570 -0.034 0.000 2.436 4 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 4 I C -0.041 176.055 176.117 -0.034 0.000 1.010 4 I CA -0.800 60.475 61.300 -0.041 0.000 1.098 4 I CB 1.576 39.544 38.000 -0.052 0.000 1.266 4 I HN 0.462 nan 8.210 nan 0.000 0.434 5 N N 7.019 125.698 118.700 -0.036 0.000 2.492 5 N HA 0.199 4.939 4.740 -0.000 0.000 0.262 5 N C -2.397 173.085 175.510 -0.047 0.000 1.202 5 N CA -1.032 51.995 53.050 -0.037 0.000 0.926 5 N CB 0.223 38.687 38.487 -0.038 0.000 1.078 5 N HN 0.257 nan 8.380 nan 0.000 0.454 6 P HA 0.075 nan 4.420 nan 0.000 0.271 6 P C -0.291 176.940 177.300 -0.114 0.000 1.216 6 P CA -0.131 62.933 63.100 -0.059 0.000 0.771 6 P CB 0.374 32.051 31.700 -0.039 0.000 0.864 7 T N -0.568 113.869 114.554 -0.195 0.000 2.767 7 T HA 0.289 4.639 4.350 -0.000 0.000 0.284 7 T C -0.036 174.415 174.700 -0.417 0.000 0.973 7 T CA -0.971 60.913 62.100 -0.360 0.000 0.996 7 T CB 0.175 68.669 68.868 -0.622 0.000 0.927 7 T HN 0.322 nan 8.240 nan 0.000 0.456 8 N N 2.801 121.329 118.700 -0.286 0.000 2.415 8 N HA 0.108 4.848 4.740 -0.000 0.000 0.250 8 N C 0.031 175.394 175.510 -0.245 0.000 1.127 8 N CA -0.589 52.343 53.050 -0.196 0.000 0.945 8 N CB 0.251 38.672 38.487 -0.110 0.000 1.196 8 N HN 0.610 nan 8.380 nan 0.000 0.499 9 Y N 2.023 122.214 120.300 -0.182 0.000 2.439 9 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 9 Y C 2.370 178.127 175.900 -0.238 0.000 1.130 9 Y CA 0.821 58.754 58.100 -0.279 0.000 1.254 9 Y CB 0.007 38.056 38.460 -0.685 0.000 1.000 9 Y HN 0.538 nan 8.280 nan 0.000 0.554 10 T N 0.415 114.932 114.554 -0.062 0.000 2.777 10 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 10 T C 2.107 176.802 174.700 -0.008 0.000 1.040 10 T CA 1.105 63.188 62.100 -0.027 0.000 1.141 10 T CB -0.495 68.363 68.868 -0.017 0.000 0.868 10 T HN 0.274 nan 8.240 nan 0.000 0.444 11 L N 0.549 121.757 121.223 -0.025 0.000 2.056 11 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 11 L C 2.388 179.252 176.870 -0.010 0.000 1.078 11 L CA 1.156 55.983 54.840 -0.022 0.000 0.749 11 L CB -0.336 41.700 42.059 -0.039 0.000 0.901 11 L HN 0.240 nan 8.230 nan 0.000 0.433 12 L N 0.290 121.504 121.223 -0.014 0.000 2.017 12 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 12 L C 2.471 179.374 176.870 0.056 0.000 1.073 12 L CA 1.872 56.722 54.840 0.017 0.000 0.745 12 L CB -0.587 41.488 42.059 0.026 0.000 0.894 12 L HN 0.122 nan 8.230 nan 0.000 0.432 13 K N -0.685 119.759 120.400 0.074 0.000 2.097 13 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 13 K C 2.152 178.780 176.600 0.047 0.000 1.049 13 K CA 1.408 57.740 56.287 0.075 0.000 0.933 13 K CB -0.113 32.436 32.500 0.081 0.000 0.717 13 K HN 0.142 nan 8.250 nan 0.000 0.442 14 K N 1.695 122.114 120.400 0.032 0.000 2.026 14 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 14 K C 1.992 178.602 176.600 0.017 0.000 1.048 14 K CA 1.555 57.855 56.287 0.020 0.000 0.929 14 K CB 0.016 32.523 32.500 0.011 0.000 0.713 14 K HN 0.120 nan 8.250 nan 0.000 0.439 15 Q N -0.500 119.309 119.800 0.015 0.000 2.119 15 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 15 Q C 2.131 178.140 176.000 0.017 0.000 0.972 15 Q CA 1.311 57.120 55.803 0.010 0.000 0.847 15 Q CB -0.221 28.520 28.738 0.005 0.000 0.903 15 Q HN 0.433 nan 8.270 nan 0.000 0.433 16 A N 1.482 124.320 122.820 0.031 0.000 1.883 16 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 16 A C 2.352 179.952 177.584 0.026 0.000 1.186 16 A CA 1.823 53.883 52.037 0.038 0.000 0.624 16 A CB -0.923 18.114 19.000 0.062 0.000 0.822 16 A HN 0.408 nan 8.150 nan 0.000 0.444 17 A N -0.724 122.112 122.820 0.026 0.000 1.883 17 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 17 A C 2.465 180.051 177.584 0.004 0.000 1.186 17 A CA 2.208 54.256 52.037 0.018 0.000 0.624 17 A CB -0.923 18.090 19.000 0.021 0.000 0.822 17 A HN 0.470 nan 8.150 nan 0.000 0.444 18 S N -0.608 115.094 115.700 0.003 0.000 2.368 18 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 18 S C 1.860 176.453 174.600 -0.011 0.000 1.029 18 S CA 1.334 59.531 58.200 -0.005 0.000 0.988 18 S CB -0.440 62.758 63.200 -0.003 0.000 0.838 18 S HN 0.496 nan 8.310 nan 0.000 0.462 19 L N 2.368 123.587 121.223 -0.007 0.000 2.042 19 L HA 0.015 4.355 4.340 -0.000 0.000 0.210 19 L C 1.600 178.456 176.870 -0.023 0.000 1.076 19 L CA 1.731 56.563 54.840 -0.012 0.000 0.749 19 L CB -0.468 41.590 42.059 -0.003 0.000 0.893 19 L HN 0.526 nan 8.230 nan 0.000 0.432 20 I N -3.101 117.454 120.570 -0.024 0.000 3.914 20 I HA 0.231 4.401 4.170 -0.000 0.000 0.333 20 I C 0.550 176.624 176.117 -0.071 0.000 1.449 20 I CA -0.412 60.861 61.300 -0.045 0.000 1.135 20 I CB -0.492 37.486 38.000 -0.035 0.000 1.073 20 I HN 0.153 nan 8.210 nan 0.000 0.401 21 E N 2.551 122.718 120.200 -0.055 0.000 2.415 21 E HA -0.095 4.255 4.350 -0.000 0.000 0.263 21 E C -0.194 176.345 176.600 -0.103 0.000 0.995 21 E CA 0.301 56.664 56.400 -0.062 0.000 0.915 21 E CB 0.306 29.985 29.700 -0.034 0.000 0.951 21 E HN 0.383 nan 8.360 nan 0.000 0.449 22 D N 2.231 122.542 120.400 -0.148 0.000 3.076 22 D HA -0.157 4.483 4.640 -0.000 0.000 0.218 22 D C -0.840 175.267 176.300 -0.321 0.000 1.156 22 D CA 1.054 54.937 54.000 -0.195 0.000 0.921 22 D CB -0.565 40.184 40.800 -0.085 0.000 1.113 22 D HN 0.473 nan 8.370 nan 0.000 0.418 23 E N -1.008 118.950 120.200 -0.404 0.000 2.227 23 E HA 0.493 4.843 4.350 -0.000 0.000 0.268 23 E C 0.538 176.836 176.600 -0.504 0.000 0.907 23 E CA -0.454 55.750 56.400 -0.327 0.000 0.786 23 E CB 1.436 31.052 29.700 -0.140 0.000 1.191 23 E HN 0.324 nan 8.360 nan 0.000 0.411 24 H N -1.019 118.072 119.070 0.036 0.000 3.771 24 H HA 0.071 4.627 4.556 -0.000 0.000 0.260 24 H C -0.151 175.191 175.328 0.024 0.000 1.158 24 H CA -0.246 55.815 56.048 0.021 0.000 1.170 24 H CB 0.539 30.309 29.762 0.013 0.000 1.539 24 H HN 0.452 nan 8.280 nan 0.000 0.634 25 H N 1.826 120.927 119.070 0.052 0.000 3.138 25 H HA -0.033 4.523 4.556 -0.000 0.000 0.275 25 H C 1.498 176.816 175.328 -0.018 0.000 0.997 25 H CA 0.062 56.119 56.048 0.015 0.000 1.460 25 H CB 0.519 30.278 29.762 -0.005 0.000 1.524 25 H HN 0.265 nan 8.280 nan 0.000 0.532 26 M N 4.324 123.778 119.600 -0.243 0.000 2.065 26 M HA -0.176 4.304 4.480 -0.000 0.000 0.259 26 M C 1.544 177.772 176.300 -0.120 0.000 1.069 26 M CA 1.899 57.098 55.300 -0.168 0.000 1.110 26 M CB -0.051 32.442 32.600 -0.179 0.000 1.328 26 M HN 0.785 nan 8.290 nan 0.000 0.405 27 I N 0.179 120.682 120.570 -0.112 0.000 2.208 27 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 27 I C 2.601 178.776 176.117 0.096 0.000 1.097 27 I CA 1.273 62.586 61.300 0.021 0.000 1.363 27 I CB -0.682 37.372 38.000 0.091 0.000 1.051 27 I HN 0.397 nan 8.210 nan 0.000 0.413 28 A N 1.000 123.999 122.820 0.299 0.000 1.902 28 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 28 A C 2.310 179.906 177.584 0.021 0.000 1.181 28 A CA 1.557 53.658 52.037 0.108 0.000 0.623 28 A CB -0.789 18.242 19.000 0.053 0.000 0.818 28 A HN 0.379 nan 8.150 nan 0.000 0.443 29 I N -0.855 119.719 120.570 0.007 0.000 2.179 29 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 29 I C 2.192 178.232 176.117 -0.128 0.000 1.088 29 I CA 0.958 62.224 61.300 -0.058 0.000 1.357 29 I CB -0.311 37.646 38.000 -0.072 0.000 1.051 29 I HN 0.220 nan 8.210 nan 0.000 0.409 30 L N 0.174 121.255 121.223 -0.237 0.000 2.083 30 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 30 L C 2.638 179.457 176.870 -0.086 0.000 1.083 30 L CA 1.625 56.194 54.840 -0.452 0.000 0.752 30 L CB -1.038 40.669 42.059 -0.587 0.000 0.899 30 L HN 0.118 nan 8.230 nan 0.000 0.433 31 S N -0.399 115.276 115.700 -0.041 0.000 2.348 31 S HA -0.153 4.317 4.470 -0.000 0.000 0.221 31 S C 1.820 176.421 174.600 0.002 0.000 1.033 31 S CA 1.299 59.494 58.200 -0.010 0.000 1.010 31 S CB -0.360 62.821 63.200 -0.032 0.000 0.891 31 S HN 0.445 nan 8.310 nan 0.000 0.442 32 N N 1.022 119.717 118.700 -0.008 0.000 2.166 32 N HA 0.044 4.784 4.740 -0.000 0.000 0.186 32 N C 1.590 177.120 175.510 0.032 0.000 1.019 32 N CA 0.929 53.978 53.050 -0.003 0.000 0.856 32 N CB -0.339 38.140 38.487 -0.014 0.000 0.993 32 N HN 0.241 nan 8.380 nan 0.000 0.426 33 M N 0.477 120.117 119.600 0.066 0.000 2.175 33 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 33 M C 2.168 178.589 176.300 0.202 0.000 1.063 33 M CA 0.963 56.349 55.300 0.144 0.000 1.119 33 M CB -1.327 31.385 32.600 0.187 0.000 1.377 33 M HN 0.192 nan 8.290 nan 0.000 0.415 34 S N 0.618 116.474 115.700 0.261 0.000 2.382 34 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 34 S C 2.110 176.711 174.600 0.000 0.000 1.027 34 S CA 1.326 59.598 58.200 0.119 0.000 0.991 34 S CB -0.657 62.590 63.200 0.078 0.000 0.823 34 S HN 0.426 nan 8.310 nan 0.000 0.469 35 A N 1.738 124.556 122.820 -0.003 0.000 1.898 35 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 35 A C 2.247 179.824 177.584 -0.012 0.000 1.181 35 A CA 1.403 53.421 52.037 -0.031 0.000 0.620 35 A CB -0.910 18.068 19.000 -0.037 0.000 0.819 35 A HN 0.525 nan 8.150 nan 0.000 0.442 36 L N -0.426 120.804 121.223 0.012 0.000 2.046 36 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 36 L C 2.142 179.026 176.870 0.022 0.000 1.077 36 L CA 1.504 56.354 54.840 0.017 0.000 0.747 36 L CB -0.310 41.768 42.059 0.032 0.000 0.896 36 L HN 0.258 nan 8.230 nan 0.000 0.432 37 L N -0.400 120.845 121.223 0.038 0.000 2.027 37 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 37 L C 2.416 179.295 176.870 0.017 0.000 1.074 37 L CA 1.898 56.763 54.840 0.042 0.000 0.745 37 L CB -1.867 40.217 42.059 0.043 0.000 0.898 37 L HN 0.436 nan 8.230 nan 0.000 0.433 38 N N 0.418 119.111 118.700 -0.012 0.000 2.149 38 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 38 N C 1.298 176.796 175.510 -0.020 0.000 1.019 38 N CA 1.462 54.497 53.050 -0.026 0.000 0.857 38 N CB -0.001 38.449 38.487 -0.062 0.000 0.997 38 N HN 0.214 nan 8.380 nan 0.000 0.426 39 D N -0.794 119.594 120.400 -0.020 0.000 2.347 39 D HA 0.022 4.662 4.640 -0.000 0.000 0.215 39 D C 0.381 176.667 176.300 -0.025 0.000 0.976 39 D CA 0.631 54.617 54.000 -0.023 0.000 0.884 39 D CB -0.106 40.681 40.800 -0.022 0.000 0.915 39 D HN 0.372 nan 8.370 nan 0.000 0.526 40 N N -0.187 118.500 118.700 -0.021 0.000 2.197 40 N HA 0.139 4.879 4.740 -0.000 0.000 0.228 40 N C -0.417 175.060 175.510 -0.054 0.000 1.212 40 N CA 0.006 53.031 53.050 -0.043 0.000 0.883 40 N CB 1.811 40.270 38.487 -0.046 0.000 1.107 40 N HN 0.112 nan 8.380 nan 0.000 0.519 41 L N 0.803 122.016 121.223 -0.018 0.000 2.381 41 L HA 0.383 4.723 4.340 -0.000 0.000 0.274 41 L C -0.587 176.282 176.870 -0.002 0.000 0.988 41 L CA -0.818 54.024 54.840 0.003 0.000 0.824 41 L CB 2.369 44.478 42.059 0.084 0.000 1.263 41 L HN -0.146 nan 8.230 nan 0.000 0.410 42 D N 1.668 122.056 120.400 -0.020 0.000 2.332 42 D HA 0.270 4.910 4.640 -0.000 0.000 0.252 42 D C 0.105 176.386 176.300 -0.031 0.000 1.050 42 D CA 0.094 54.079 54.000 -0.025 0.000 0.970 42 D CB 1.264 42.042 40.800 -0.036 0.000 1.141 42 D HN 0.393 nan 8.370 nan 0.000 0.485 43 Q N -0.146 119.635 119.800 -0.032 0.000 2.478 43 Q HA -0.134 4.206 4.340 -0.000 0.000 0.286 43 Q C -1.193 174.778 176.000 -0.049 0.000 1.299 43 Q CA 0.560 56.332 55.803 -0.051 0.000 0.826 43 Q CB -1.449 27.237 28.738 -0.087 0.000 1.199 43 Q HN 0.474 nan 8.270 nan 0.000 0.451 44 I N -3.275 117.299 120.570 0.006 0.000 2.846 44 I HA 0.556 4.726 4.170 -0.000 0.000 0.307 44 I C 0.556 176.718 176.117 0.075 0.000 1.053 44 I CA -0.517 60.822 61.300 0.066 0.000 1.050 44 I CB 1.725 39.800 38.000 0.124 0.000 1.239 44 I HN 0.244 nan 8.210 nan 0.000 0.439 45 N N 2.352 121.129 118.700 0.129 0.000 2.397 45 N HA 0.057 4.797 4.740 -0.000 0.000 0.190 45 N C -0.813 174.837 175.510 0.233 0.000 1.099 45 N CA 0.061 53.196 53.050 0.141 0.000 0.876 45 N CB 1.322 39.892 38.487 0.139 0.000 1.143 45 N HN 0.726 nan 8.380 nan 0.000 0.468 46 W N 0.533 121.848 121.300 0.024 0.000 3.571 46 W HA 0.445 5.105 4.660 -0.000 0.000 0.294 46 W C -2.075 174.461 176.519 0.030 0.000 1.257 46 W CA -0.630 56.727 57.345 0.021 0.000 1.206 46 W CB 0.880 30.338 29.460 -0.003 0.000 1.325 46 W HN -0.232 nan 8.180 nan 0.000 0.546 47 V N 6.270 126.052 119.914 -0.221 0.000 2.711 47 V HA 0.965 5.085 4.120 -0.000 0.000 0.304 47 V C -0.511 175.198 176.094 -0.642 0.000 1.097 47 V CA 0.547 62.718 62.300 -0.214 0.000 0.906 47 V CB 1.073 32.823 31.823 -0.122 0.000 1.015 47 V HN 1.194 nan 8.190 nan 0.000 0.427 48 G N 4.912 113.389 108.800 -0.539 0.000 2.490 48 G HA2 0.641 4.601 3.960 -0.000 0.000 0.308 48 G HA3 0.641 4.601 3.960 -0.000 0.000 0.308 48 G C -1.967 172.656 174.900 -0.462 0.000 1.286 48 G CA -0.555 44.214 45.100 -0.551 0.000 0.825 48 G HN 0.666 nan 8.290 nan 0.000 0.479 49 F N -0.942 119.082 119.950 0.125 0.000 2.593 49 F HA 0.766 5.293 4.527 -0.000 0.000 0.320 49 F C -0.963 174.890 175.800 0.087 0.000 1.060 49 F CA -0.775 57.322 58.000 0.162 0.000 0.940 49 F CB 2.428 41.477 39.000 0.083 0.000 1.268 49 F HN 0.346 nan 8.300 nan 0.000 0.475 50 Y N 1.657 122.141 120.300 0.307 0.000 2.425 50 Y HA 0.665 5.215 4.550 -0.000 0.000 0.344 50 Y C -1.092 174.896 175.900 0.146 0.000 0.969 50 Y CA -0.989 57.227 58.100 0.194 0.000 1.052 50 Y CB 1.803 40.329 38.460 0.111 0.000 1.215 50 Y HN 0.260 nan 8.280 nan 0.000 0.451 51 L N 3.774 125.136 121.223 0.232 0.000 2.329 51 L HA 0.487 4.826 4.340 -0.000 0.000 0.279 51 L C -0.539 176.402 176.870 0.117 0.000 1.014 51 L CA -0.521 54.400 54.840 0.136 0.000 0.814 51 L CB 1.368 43.474 42.059 0.078 0.000 1.257 51 L HN 0.502 nan 8.230 nan 0.000 0.424 52 L N 2.490 123.756 121.223 0.072 0.000 2.380 52 L HA 0.326 4.666 4.340 -0.000 0.000 0.273 52 L C 0.272 177.168 176.870 0.043 0.000 1.138 52 L CA 0.071 54.943 54.840 0.053 0.000 0.832 52 L CB 0.744 42.815 42.059 0.021 0.000 1.124 52 L HN 0.664 nan 8.230 nan 0.000 0.454 53 E N 3.218 123.445 120.200 0.045 0.000 2.325 53 E HA 0.186 4.536 4.350 -0.000 0.000 0.248 53 E C -1.077 175.538 176.600 0.026 0.000 0.912 53 E CA -0.653 55.766 56.400 0.033 0.000 0.782 53 E CB 0.869 30.592 29.700 0.038 0.000 1.264 53 E HN 0.460 nan 8.360 nan 0.000 0.417 54 Q N 2.985 122.796 119.800 0.018 0.000 2.443 54 Q HA -0.250 4.090 4.340 -0.000 0.000 0.337 54 Q C -0.852 175.158 176.000 0.017 0.000 1.401 54 Q CA 0.953 56.765 55.803 0.014 0.000 0.943 54 Q CB -1.617 27.127 28.738 0.011 0.000 1.177 54 Q HN 0.761 nan 8.270 nan 0.000 0.394 55 N N -0.432 118.279 118.700 0.018 0.000 2.708 55 N HA -0.200 4.540 4.740 -0.000 0.000 0.255 55 N C -0.572 174.954 175.510 0.027 0.000 1.046 55 N CA 1.550 54.610 53.050 0.018 0.000 0.715 55 N CB -0.417 38.079 38.487 0.015 0.000 0.895 55 N HN 0.641 nan 8.380 nan 0.000 0.545 56 E N 0.233 120.456 120.200 0.038 0.000 2.406 56 E HA 0.365 4.715 4.350 -0.000 0.000 0.297 56 E C -1.134 175.517 176.600 0.086 0.000 0.917 56 E CA -0.472 55.966 56.400 0.062 0.000 0.795 56 E CB 0.847 30.582 29.700 0.059 0.000 1.285 56 E HN 0.240 nan 8.360 nan 0.000 0.400 57 L N 4.959 126.238 121.223 0.094 0.000 2.361 57 L HA 0.393 4.733 4.340 -0.000 0.000 0.278 57 L C -0.225 176.804 176.870 0.265 0.000 1.113 57 L CA -0.370 54.559 54.840 0.148 0.000 0.849 57 L CB 0.323 42.406 42.059 0.040 0.000 1.155 57 L HN 0.489 nan 8.230 nan 0.000 0.452 58 I N 4.529 125.266 120.570 0.279 0.000 2.433 58 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 58 I C 0.091 176.333 176.117 0.209 0.000 1.001 58 I CA -0.970 60.480 61.300 0.251 0.000 1.119 58 I CB 1.718 39.806 38.000 0.146 0.000 1.289 58 I HN 0.381 nan 8.210 nan 0.000 0.438 59 L N 5.920 127.205 121.223 0.103 0.000 2.578 59 L HA 0.358 4.698 4.340 -0.000 0.000 0.279 59 L C 0.523 177.370 176.870 -0.039 0.000 1.227 59 L CA 0.960 55.672 54.840 -0.214 0.000 0.900 59 L CB 0.154 42.156 42.059 -0.095 0.000 1.144 59 L HN 0.798 nan 8.230 nan 0.000 0.496 60 G N 3.977 112.750 108.800 -0.044 0.000 3.211 60 G HA2 0.605 4.565 3.960 -0.000 0.000 0.262 60 G HA3 0.605 4.565 3.960 -0.000 0.000 0.262 60 G C -2.923 172.093 174.900 0.195 0.000 1.352 60 G CA -1.249 43.909 45.100 0.096 0.000 1.004 60 G HN 0.513 nan 8.290 nan 0.000 0.559 61 P HA 0.327 nan 4.420 nan 0.000 0.264 61 P C -0.937 176.457 177.300 0.156 0.000 1.183 61 P CA 0.515 63.670 63.100 0.091 0.000 0.763 61 P CB 0.174 31.915 31.700 0.068 0.000 0.807 62 F N -0.468 119.387 119.950 -0.159 0.000 2.741 62 F HA 0.526 5.053 4.527 -0.000 0.000 0.311 62 F C -1.699 173.833 175.800 -0.445 0.000 1.149 62 F CA -1.138 56.580 58.000 -0.470 0.000 0.930 62 F CB 1.100 39.575 39.000 -0.874 0.000 1.312 62 F HN 0.010 nan 8.300 nan 0.000 0.450 63 Q N 1.802 121.368 119.800 -0.391 0.000 2.333 63 Q HA 0.720 5.060 4.340 -0.000 0.000 0.268 63 Q C 0.059 175.908 176.000 -0.253 0.000 1.007 63 Q CA -0.067 55.550 55.803 -0.310 0.000 0.810 63 Q CB 1.376 29.979 28.738 -0.224 0.000 1.264 63 Q HN 1.296 nan 8.270 nan 0.000 0.452 64 G N 1.547 110.308 108.800 -0.065 0.000 2.332 64 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.265 64 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.265 64 G C -1.359 173.720 174.900 0.298 0.000 1.329 64 G CA -0.971 44.131 45.100 0.003 0.000 0.949 64 G HN 0.643 nan 8.290 nan 0.000 0.476 65 H N 0.929 120.271 119.070 0.453 0.000 2.505 65 H HA 0.470 5.026 4.556 -0.000 0.000 0.355 65 H C -1.968 173.618 175.328 0.431 0.000 1.179 65 H CA -1.287 54.982 56.048 0.369 0.000 1.343 65 H CB 0.900 30.804 29.762 0.237 0.000 1.501 65 H HN 0.262 nan 8.280 nan 0.000 0.569 66 P HA -0.001 nan 4.420 nan 0.000 0.264 66 P C -1.143 176.224 177.300 0.113 0.000 1.179 66 P CA 0.463 63.757 63.100 0.323 0.000 0.763 66 P CB 0.583 32.417 31.700 0.223 0.000 0.806 67 A N 2.412 125.205 122.820 -0.045 0.000 2.435 67 A HA 0.523 4.843 4.320 -0.000 0.000 0.296 67 A C -0.511 177.022 177.584 -0.086 0.000 1.147 67 A CA -0.571 51.356 52.037 -0.184 0.000 0.775 67 A CB 0.684 19.406 19.000 -0.463 0.000 1.340 67 A HN 0.565 nan 8.150 nan 0.000 0.427 68 C N 0.540 119.780 119.300 -0.099 0.000 2.611 68 C HA 0.215 4.675 4.460 -0.000 0.000 0.416 68 C C 2.050 177.076 174.990 0.061 0.000 1.366 68 C CA -0.200 58.798 59.018 -0.034 0.000 1.761 68 C CB -0.366 27.314 27.740 -0.100 0.000 2.619 68 C HN 0.548 nan 8.230 nan 0.000 0.606 69 V N 2.992 122.968 119.914 0.103 0.000 2.667 69 V HA -0.035 4.085 4.120 -0.000 0.000 0.252 69 V C 1.046 177.303 176.094 0.271 0.000 1.065 69 V CA 1.775 64.178 62.300 0.171 0.000 1.083 69 V CB -0.871 31.054 31.823 0.170 0.000 0.692 69 V HN 0.965 nan 8.190 nan 0.000 0.468 70 H N -1.191 117.950 119.070 0.118 0.000 2.894 70 H HA 0.558 5.114 4.556 -0.000 0.000 0.367 70 H C -1.706 173.645 175.328 0.038 0.000 1.144 70 H CA -1.329 54.785 56.048 0.109 0.000 1.180 70 H CB 2.084 31.885 29.762 0.065 0.000 1.758 70 H HN 0.003 nan 8.280 nan 0.000 0.541 71 I N 4.106 124.635 120.570 -0.068 0.000 2.468 71 I HA 0.227 4.397 4.170 -0.000 0.000 0.285 71 I C -2.689 173.389 176.117 -0.065 0.000 1.039 71 I CA -2.335 58.846 61.300 -0.198 0.000 1.074 71 I CB 1.750 39.548 38.000 -0.335 0.000 1.228 71 I HN 0.407 nan 8.210 nan 0.000 0.436 72 P HA 0.268 nan 4.420 nan 0.000 0.275 72 P C 0.161 177.451 177.300 -0.016 0.000 1.227 72 P CA -0.260 62.854 63.100 0.022 0.000 0.781 72 P CB 1.268 32.993 31.700 0.041 0.000 0.906 73 I N 1.369 121.938 120.570 -0.003 0.000 2.880 73 I HA -0.026 4.144 4.170 -0.000 0.000 0.296 73 I C 1.799 177.914 176.117 -0.003 0.000 1.220 73 I CA 1.555 62.849 61.300 -0.011 0.000 1.435 73 I CB -0.591 37.409 38.000 0.000 0.000 1.339 73 I HN 0.777 nan 8.210 nan 0.000 0.583 74 G N 4.009 112.810 108.800 0.001 0.000 2.179 74 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 74 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 74 G C 0.029 174.950 174.900 0.036 0.000 0.977 74 G CA -0.197 44.917 45.100 0.024 0.000 0.641 74 G HN 0.484 nan 8.290 nan 0.000 0.533 75 K N 0.853 121.256 120.400 0.005 0.000 2.307 75 K HA 0.661 4.981 4.320 -0.000 0.000 0.263 75 K C 0.825 177.409 176.600 -0.026 0.000 0.973 75 K CA 0.158 56.449 56.287 0.006 0.000 0.846 75 K CB 1.092 33.576 32.500 -0.028 0.000 1.100 75 K HN 1.592 nan 8.250 nan 0.000 0.438 76 G N 0.681 109.511 108.800 0.050 0.000 2.796 76 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.226 76 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.226 76 G C 0.743 175.446 174.900 -0.328 0.000 1.381 76 G CA -0.392 44.656 45.100 -0.087 0.000 0.867 76 G HN 0.194 nan 8.290 nan 0.000 0.552 77 V N -0.241 119.239 119.914 -0.723 0.000 2.343 77 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 77 V C 3.142 179.027 176.094 -0.349 0.000 1.051 77 V CA 2.833 64.675 62.300 -0.763 0.000 1.036 77 V CB -1.198 30.206 31.823 -0.698 0.000 0.654 77 V HN 0.907 nan 8.190 nan 0.000 0.451 78 C N 1.012 120.117 119.300 -0.325 0.000 2.432 78 C HA -0.029 4.431 4.460 -0.000 0.000 0.277 78 C C 3.008 177.882 174.990 -0.194 0.000 1.249 78 C CA 0.888 59.738 59.018 -0.280 0.000 1.725 78 C CB -1.683 25.788 27.740 -0.448 0.000 2.028 78 C HN 0.672 nan 8.230 nan 0.000 0.477 79 G N -0.045 108.652 108.800 -0.172 0.000 2.432 79 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 79 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 79 G C 1.643 176.524 174.900 -0.031 0.000 1.135 79 G CA 1.654 46.699 45.100 -0.091 0.000 0.767 79 G HN 0.534 nan 8.290 nan 0.000 0.550 80 T N 1.462 116.017 114.554 0.001 0.000 2.904 80 T HA 0.128 4.478 4.350 -0.000 0.000 0.267 80 T C 2.800 177.523 174.700 0.038 0.000 1.059 80 T CA 1.128 63.274 62.100 0.076 0.000 1.137 80 T CB -0.219 68.796 68.868 0.245 0.000 0.879 80 T HN 0.356 nan 8.240 nan 0.000 0.467 81 A N 1.094 123.907 122.820 -0.011 0.000 1.933 81 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 81 A C 2.541 180.112 177.584 -0.022 0.000 1.175 81 A CA 1.313 53.339 52.037 -0.018 0.000 0.628 81 A CB -0.929 18.036 19.000 -0.058 0.000 0.814 81 A HN 0.366 nan 8.150 nan 0.000 0.444 82 V N 0.720 120.609 119.914 -0.040 0.000 2.323 82 V HA -0.201 3.918 4.120 -0.000 0.000 0.244 82 V C 3.001 179.089 176.094 -0.009 0.000 1.041 82 V CA 2.264 64.537 62.300 -0.045 0.000 1.025 82 V CB -0.814 30.979 31.823 -0.050 0.000 0.656 82 V HN 0.801 nan 8.190 nan 0.000 0.451 83 S N 0.150 115.853 115.700 0.006 0.000 2.368 83 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 83 S C 1.785 176.405 174.600 0.033 0.000 1.029 83 S CA 1.530 59.742 58.200 0.020 0.000 0.988 83 S CB -0.475 62.739 63.200 0.023 0.000 0.838 83 S HN 0.685 nan 8.310 nan 0.000 0.462 84 E N 0.865 121.090 120.200 0.040 0.000 2.427 84 E HA 0.130 4.480 4.350 -0.000 0.000 0.196 84 E C 0.111 176.751 176.600 0.067 0.000 1.028 84 E CA -0.074 56.356 56.400 0.049 0.000 0.864 84 E CB -0.054 29.678 29.700 0.053 0.000 0.813 84 E HN 0.427 nan 8.360 nan 0.000 0.514 85 R N 0.183 120.725 120.500 0.069 0.000 3.770 85 R HA -0.209 4.131 4.340 -0.000 0.000 0.305 85 R C -0.206 176.205 176.300 0.185 0.000 1.184 85 R CA 1.035 57.210 56.100 0.125 0.000 0.823 85 R CB -2.021 28.383 30.300 0.173 0.000 1.285 85 R HN 0.257 nan 8.270 nan 0.000 0.499 86 R N -1.996 118.573 120.500 0.114 0.000 2.710 86 R HA 0.386 4.726 4.340 -0.000 0.000 0.270 86 R C -0.907 175.434 176.300 0.068 0.000 1.021 86 R CA -0.931 55.238 56.100 0.115 0.000 0.889 86 R CB 0.863 31.216 30.300 0.087 0.000 1.243 86 R HN -0.114 nan 8.270 nan 0.000 0.464 87 T N 2.629 117.220 114.554 0.060 0.000 2.923 87 T HA -0.011 4.339 4.350 -0.000 0.000 0.304 87 T C -0.318 174.390 174.700 0.013 0.000 1.044 87 T CA 0.281 62.393 62.100 0.020 0.000 1.141 87 T CB 0.222 69.095 68.868 0.008 0.000 1.023 87 T HN 0.284 nan 8.240 nan 0.000 0.533 88 Q N 2.179 121.972 119.800 -0.012 0.000 2.331 88 Q HA 0.486 4.826 4.340 -0.000 0.000 0.267 88 Q C -0.995 174.991 176.000 -0.023 0.000 1.006 88 Q CA -0.581 55.226 55.803 0.007 0.000 0.818 88 Q CB 2.288 31.025 28.738 -0.002 0.000 1.276 88 Q HN 0.424 nan 8.270 nan 0.000 0.450 89 V N 2.877 122.803 119.914 0.020 0.000 2.376 89 V HA 0.368 4.488 4.120 -0.000 0.000 0.287 89 V C -0.250 175.891 176.094 0.077 0.000 1.015 89 V CA -0.735 61.583 62.300 0.031 0.000 0.834 89 V CB 1.790 33.641 31.823 0.047 0.000 1.001 89 V HN 0.470 nan 8.190 nan 0.000 0.428 90 V N 4.176 124.137 119.914 0.078 0.000 2.357 90 V HA 0.484 4.604 4.120 -0.000 0.000 0.284 90 V C 1.096 177.240 176.094 0.084 0.000 1.018 90 V CA 0.211 62.568 62.300 0.095 0.000 0.841 90 V CB 1.331 33.186 31.823 0.053 0.000 0.991 90 V HN 0.921 nan 8.190 nan 0.000 0.437 91 A N 3.278 126.137 122.820 0.065 0.000 2.016 91 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 91 A C 0.847 178.422 177.584 -0.016 0.000 1.162 91 A CA 1.177 53.233 52.037 0.032 0.000 0.662 91 A CB -0.039 18.975 19.000 0.024 0.000 0.812 91 A HN 0.769 nan 8.150 nan 0.000 0.450 92 D N -1.051 119.335 120.400 -0.024 0.000 2.319 92 D HA 0.248 4.888 4.640 -0.000 0.000 0.237 92 D C 0.865 177.104 176.300 -0.100 0.000 1.353 92 D CA 0.227 54.169 54.000 -0.095 0.000 0.992 92 D CB 1.202 41.963 40.800 -0.065 0.000 1.368 92 D HN 0.130 nan 8.370 nan 0.000 0.564 93 V N 1.877 121.662 119.914 -0.216 0.000 2.568 93 V HA -0.190 3.930 4.120 -0.000 0.000 0.253 93 V C 1.663 177.524 176.094 -0.388 0.000 1.072 93 V CA 1.494 63.594 62.300 -0.334 0.000 1.084 93 V CB -1.092 30.408 31.823 -0.540 0.000 0.676 93 V HN 0.601 nan 8.190 nan 0.000 0.469 94 H N -0.148 118.762 119.070 -0.266 0.000 2.489 94 H HA -0.027 4.529 4.556 -0.000 0.000 0.293 94 H C 1.984 177.336 175.328 0.040 0.000 1.066 94 H CA 1.188 57.215 56.048 -0.035 0.000 1.305 94 H CB 0.189 29.974 29.762 0.039 0.000 1.386 94 H HN 0.449 nan 8.280 nan 0.000 0.551 95 Q N -0.034 119.843 119.800 0.128 0.000 2.319 95 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 95 Q C -0.068 175.987 176.000 0.093 0.000 0.896 95 Q CA -0.077 55.782 55.803 0.094 0.000 0.942 95 Q CB 0.162 28.931 28.738 0.052 0.000 1.083 95 Q HN 0.294 nan 8.270 nan 0.000 0.510 96 F N 2.149 122.088 119.950 -0.019 0.000 2.429 96 F HA 0.157 4.684 4.527 -0.000 0.000 0.348 96 F C 0.718 176.544 175.800 0.042 0.000 1.109 96 F CA -0.957 57.038 58.000 -0.008 0.000 1.232 96 F CB 0.685 39.656 39.000 -0.048 0.000 1.157 96 F HN -0.288 nan 8.300 nan 0.000 0.564 97 K N 3.937 124.131 120.400 -0.344 0.000 2.477 97 K HA 0.189 4.509 4.320 -0.000 0.000 0.275 97 K C 0.851 177.536 176.600 0.142 0.000 1.054 97 K CA 1.169 57.379 56.287 -0.129 0.000 1.135 97 K CB -0.462 31.859 32.500 -0.298 0.000 0.854 97 K HN 0.920 nan 8.250 nan 0.000 0.484 98 G N 2.786 111.646 108.800 0.100 0.000 2.168 98 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 98 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 98 G C -0.090 174.890 174.900 0.133 0.000 0.997 98 G CA 0.692 45.851 45.100 0.099 0.000 0.708 98 G HN 0.954 nan 8.290 nan 0.000 0.520 99 H N 0.866 120.002 119.070 0.108 0.000 2.928 99 H HA 0.445 5.001 4.556 -0.000 0.000 0.338 99 H C 0.760 176.102 175.328 0.023 0.000 1.047 99 H CA 0.520 56.619 56.048 0.085 0.000 1.435 99 H CB 0.352 30.199 29.762 0.142 0.000 1.428 99 H HN 0.529 nan 8.280 nan 0.000 0.590 100 I N 2.411 122.635 120.570 -0.577 0.000 2.497 100 I HA 0.479 4.649 4.170 -0.000 0.000 0.284 100 I C -0.394 175.382 176.117 -0.569 0.000 1.060 100 I CA -1.144 59.914 61.300 -0.403 0.000 1.071 100 I CB 0.475 38.343 38.000 -0.219 0.000 1.216 100 I HN 0.764 nan 8.210 nan 0.000 0.442 101 A N 4.836 127.412 122.820 -0.407 0.000 2.566 101 A HA 0.257 4.577 4.320 -0.000 0.000 0.245 101 A C 1.139 178.627 177.584 -0.159 0.000 1.056 101 A CA 0.525 52.432 52.037 -0.217 0.000 0.757 101 A CB -0.312 18.612 19.000 -0.126 0.000 0.979 101 A HN 1.200 nan 8.150 nan 0.000 0.508 102 C N -0.061 119.171 119.300 -0.113 0.000 3.919 102 C HA 0.420 4.880 4.460 -0.000 0.000 0.422 102 C C 0.216 175.179 174.990 -0.045 0.000 1.533 102 C CA 0.106 59.070 59.018 -0.091 0.000 2.014 102 C CB -0.473 27.193 27.740 -0.124 0.000 2.967 102 C HN 0.764 nan 8.230 nan 0.000 0.692 103 D N 0.897 121.292 120.400 -0.007 0.000 2.505 103 D HA 0.573 5.213 4.640 -0.000 0.000 0.250 103 D C 0.973 177.317 176.300 0.073 0.000 1.164 103 D CA 0.329 54.344 54.000 0.024 0.000 0.870 103 D CB 2.020 42.824 40.800 0.006 0.000 1.160 103 D HN 0.240 nan 8.370 nan 0.000 0.549 104 A N 4.157 127.017 122.820 0.066 0.000 2.076 104 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 104 A C 1.248 178.896 177.584 0.107 0.000 1.160 104 A CA 1.065 53.151 52.037 0.083 0.000 0.653 104 A CB -0.094 18.940 19.000 0.058 0.000 0.801 104 A HN 0.585 nan 8.150 nan 0.000 0.455 105 N N -0.462 118.300 118.700 0.103 0.000 2.328 105 N HA 0.092 4.832 4.740 -0.000 0.000 0.247 105 N C -0.498 175.061 175.510 0.081 0.000 1.165 105 N CA 0.160 53.266 53.050 0.094 0.000 0.873 105 N CB 0.702 39.250 38.487 0.101 0.000 1.125 105 N HN 0.205 nan 8.380 nan 0.000 0.513 106 S N 0.634 116.386 115.700 0.088 0.000 2.466 106 S HA 0.292 4.762 4.470 -0.000 0.000 0.313 106 S C 0.953 175.552 174.600 -0.001 0.000 1.078 106 S CA -0.353 57.880 58.200 0.056 0.000 1.115 106 S CB 0.889 64.126 63.200 0.061 0.000 1.006 106 S HN 0.067 nan 8.310 nan 0.000 0.487 107 K N 3.145 123.504 120.400 -0.068 0.000 2.306 107 K HA 0.297 4.617 4.320 -0.000 0.000 0.200 107 K C 0.378 176.870 176.600 -0.180 0.000 1.083 107 K CA 0.657 56.817 56.287 -0.210 0.000 0.959 107 K CB 0.337 32.738 32.500 -0.165 0.000 0.994 107 K HN 0.602 nan 8.250 nan 0.000 0.492 108 S N -0.844 114.815 115.700 -0.069 0.000 2.599 108 S HA 0.659 5.129 4.470 -0.000 0.000 0.294 108 S C -1.029 173.659 174.600 0.147 0.000 1.094 108 S CA -0.790 57.413 58.200 0.005 0.000 0.931 108 S CB 2.437 65.629 63.200 -0.013 0.000 1.093 108 S HN 0.169 nan 8.310 nan 0.000 0.488 109 E N 0.166 120.492 120.200 0.209 0.000 2.390 109 E HA 0.600 4.950 4.350 -0.000 0.000 0.280 109 E C -2.064 174.530 176.600 -0.010 0.000 0.992 109 E CA -0.760 55.743 56.400 0.171 0.000 0.790 109 E CB 2.129 31.811 29.700 -0.029 0.000 1.248 109 E HN 0.769 nan 8.360 nan 0.000 0.447 110 I N 3.121 123.497 120.570 -0.324 0.000 2.582 110 I HA 0.508 4.677 4.170 -0.000 0.000 0.292 110 I C -1.780 174.158 176.117 -0.298 0.000 1.066 110 I CA -0.807 60.241 61.300 -0.421 0.000 1.053 110 I CB 1.741 39.240 38.000 -0.834 0.000 1.241 110 I HN 0.322 nan 8.210 nan 0.000 0.421 111 V N 7.549 127.347 119.914 -0.193 0.000 2.483 111 V HA 0.444 4.564 4.120 -0.000 0.000 0.297 111 V C -0.565 175.476 176.094 -0.089 0.000 1.027 111 V CA -0.608 61.611 62.300 -0.136 0.000 0.855 111 V CB 1.834 33.575 31.823 -0.137 0.000 0.995 111 V HN 0.453 nan 8.190 nan 0.000 0.424 112 V N 7.170 127.048 119.914 -0.060 0.000 2.384 112 V HA 0.432 4.552 4.120 -0.000 0.000 0.287 112 V C -2.430 173.671 176.094 0.012 0.000 1.020 112 V CA -2.179 60.115 62.300 -0.010 0.000 0.850 112 V CB 2.094 33.919 31.823 0.005 0.000 0.987 112 V HN 0.700 nan 8.190 nan 0.000 0.436 113 P HA 0.332 nan 4.420 nan 0.000 0.271 113 P C -0.721 176.504 177.300 -0.125 0.000 1.216 113 P CA 0.075 63.096 63.100 -0.132 0.000 0.776 113 P CB 0.576 32.173 31.700 -0.170 0.000 0.881 114 I N 3.358 123.785 120.570 -0.237 0.000 2.406 114 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 114 I C -0.310 175.654 176.117 -0.255 0.000 0.999 114 I CA -0.594 60.659 61.300 -0.078 0.000 1.124 114 I CB 0.902 38.921 38.000 0.031 0.000 1.289 114 I HN 0.174 nan 8.210 nan 0.000 0.441 115 F N 4.687 124.659 119.950 0.036 0.000 2.538 115 F HA 0.638 5.165 4.527 -0.000 0.000 0.325 115 F C 0.050 175.860 175.800 0.017 0.000 1.066 115 F CA -0.831 57.184 58.000 0.025 0.000 0.946 115 F CB 1.737 40.749 39.000 0.020 0.000 1.199 115 F HN 0.253 nan 8.300 nan 0.000 0.473 116 K N 1.188 121.716 120.400 0.214 0.000 2.553 116 K HA 0.223 4.543 4.320 -0.000 0.000 0.250 116 K C -1.259 175.404 176.600 0.105 0.000 0.953 116 K CA -0.484 55.874 56.287 0.118 0.000 0.800 116 K CB 1.258 33.794 32.500 0.061 0.000 1.243 116 K HN 0.684 nan 8.250 nan 0.000 0.435 117 D N 3.789 124.233 120.400 0.073 0.000 2.701 117 D HA -0.195 4.445 4.640 -0.000 0.000 0.235 117 D C -0.785 175.555 176.300 0.067 0.000 1.155 117 D CA 1.859 55.890 54.000 0.051 0.000 0.649 117 D CB -0.597 40.224 40.800 0.035 0.000 1.050 117 D HN 0.939 nan 8.370 nan 0.000 0.425 118 D N -1.810 118.643 120.400 0.089 0.000 3.068 118 D HA -0.219 4.421 4.640 -0.000 0.000 0.218 118 D C 0.379 176.797 176.300 0.197 0.000 1.145 118 D CA 1.398 55.453 54.000 0.092 0.000 0.896 118 D CB -0.783 40.037 40.800 0.033 0.000 1.105 118 D HN 0.543 nan 8.370 nan 0.000 0.423 119 K N 0.593 121.142 120.400 0.249 0.000 2.422 119 K HA 0.542 4.862 4.320 -0.000 0.000 0.251 119 K C -0.251 176.441 176.600 0.154 0.000 0.933 119 K CA -0.729 55.680 56.287 0.203 0.000 0.798 119 K CB 1.635 34.193 32.500 0.095 0.000 1.238 119 K HN -0.089 nan 8.250 nan 0.000 0.428 120 I N 6.377 126.936 120.570 -0.017 0.000 2.517 120 I HA 0.048 4.218 4.170 -0.000 0.000 0.285 120 I C 1.272 177.299 176.117 -0.150 0.000 1.106 120 I CA 0.123 61.223 61.300 -0.333 0.000 1.402 120 I CB 0.559 38.335 38.000 -0.373 0.000 1.399 120 I HN 0.660 nan 8.210 nan 0.000 0.535 121 I N 2.458 122.945 120.570 -0.139 0.000 4.139 121 I HA 0.575 4.745 4.170 -0.000 0.000 0.335 121 I C 0.700 176.800 176.117 -0.028 0.000 1.327 121 I CA -0.079 61.189 61.300 -0.052 0.000 1.112 121 I CB 0.550 38.536 38.000 -0.023 0.000 1.058 121 I HN 0.622 nan 8.210 nan 0.000 0.396 122 G N 1.155 109.924 108.800 -0.052 0.000 2.321 122 G HA2 0.464 4.424 3.960 -0.000 0.000 0.296 122 G HA3 0.464 4.424 3.960 -0.000 0.000 0.296 122 G C -1.529 173.389 174.900 0.029 0.000 1.287 122 G CA 0.054 45.175 45.100 0.035 0.000 0.846 122 G HN 0.513 nan 8.290 nan 0.000 0.508 123 V N -2.478 117.523 119.914 0.146 0.000 3.114 123 V HA 0.885 5.005 4.120 -0.000 0.000 0.308 123 V C -1.183 175.053 176.094 0.236 0.000 1.168 123 V CA -1.136 61.239 62.300 0.126 0.000 1.015 123 V CB 1.715 33.561 31.823 0.039 0.000 1.050 123 V HN 1.578 nan 8.190 nan 0.000 0.433 124 L N 2.628 123.927 121.223 0.127 0.000 2.282 124 L HA 0.868 5.208 4.340 -0.000 0.000 0.288 124 L C -0.791 176.037 176.870 -0.070 0.000 1.033 124 L CA 0.457 55.254 54.840 -0.071 0.000 0.807 124 L CB 0.982 43.013 42.059 -0.048 0.000 1.209 124 L HN 1.007 nan 8.230 nan 0.000 0.423 125 D N 5.121 125.500 120.400 -0.035 0.000 2.502 125 D HA 0.566 5.206 4.640 -0.000 0.000 0.249 125 D C -1.240 175.137 176.300 0.128 0.000 1.092 125 D CA -0.089 53.954 54.000 0.072 0.000 0.839 125 D CB 1.112 42.049 40.800 0.229 0.000 1.264 125 D HN 0.519 nan 8.370 nan 0.000 0.511 126 I N 3.037 123.618 120.570 0.019 0.000 2.512 126 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 126 I C -1.003 175.211 176.117 0.162 0.000 1.069 126 I CA -0.957 60.401 61.300 0.096 0.000 1.056 126 I CB 1.925 39.897 38.000 -0.046 0.000 1.229 126 I HN 0.313 nan 8.210 nan 0.000 0.429 127 D N 5.419 125.993 120.400 0.290 0.000 2.423 127 D HA 0.866 5.506 4.640 -0.000 0.000 0.235 127 D C -0.910 175.556 176.300 0.277 0.000 1.011 127 D CA -0.740 53.427 54.000 0.278 0.000 0.963 127 D CB 2.215 43.086 40.800 0.119 0.000 1.349 127 D HN 0.599 nan 8.370 nan 0.000 0.508 128 A N 0.095 123.018 122.820 0.172 0.000 2.527 128 A HA 0.679 4.999 4.320 -0.000 0.000 0.293 128 A C -2.383 175.206 177.584 0.008 0.000 1.117 128 A CA -1.428 50.639 52.037 0.049 0.000 0.723 128 A CB 2.010 20.938 19.000 -0.120 0.000 1.313 128 A HN 0.547 nan 8.150 nan 0.000 0.411 129 P HA 0.127 nan 4.420 nan 0.000 0.253 129 P C -0.088 177.192 177.300 -0.034 0.000 1.260 129 P CA 0.605 63.703 63.100 -0.003 0.000 0.800 129 P CB -0.272 31.438 31.700 0.017 0.000 1.162 130 I N -2.748 117.782 120.570 -0.067 0.000 2.934 130 I HA 0.473 4.643 4.170 -0.000 0.000 0.306 130 I C -0.284 175.773 176.117 -0.100 0.000 1.110 130 I CA -1.325 59.928 61.300 -0.077 0.000 1.019 130 I CB 1.103 39.056 38.000 -0.079 0.000 1.227 130 I HN -0.300 nan 8.210 nan 0.000 0.434 131 T N -0.394 114.107 114.554 -0.088 0.000 2.913 131 T HA 0.208 4.558 4.350 -0.000 0.000 0.297 131 T C 0.334 174.986 174.700 -0.079 0.000 1.029 131 T CA 0.082 62.132 62.100 -0.085 0.000 1.104 131 T CB 0.312 69.140 68.868 -0.067 0.000 0.964 131 T HN 0.732 nan 8.240 nan 0.000 0.532 132 D N 0.152 120.516 120.400 -0.059 0.000 2.708 132 D HA -0.161 4.479 4.640 -0.000 0.000 0.236 132 D C 1.066 177.301 176.300 -0.109 0.000 1.146 132 D CA 0.658 54.631 54.000 -0.045 0.000 0.662 132 D CB -0.436 40.348 40.800 -0.027 0.000 1.059 132 D HN 0.788 nan 8.370 nan 0.000 0.428 133 R N -0.022 120.336 120.500 -0.238 0.000 2.115 133 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 133 R C 0.431 176.395 176.300 -0.561 0.000 1.111 133 R CA 1.245 57.051 56.100 -0.490 0.000 0.976 133 R CB -0.027 29.777 30.300 -0.827 0.000 0.870 133 R HN 0.108 nan 8.270 nan 0.000 0.445 134 F N 1.948 121.912 119.950 0.024 0.000 2.361 134 F HA 0.269 4.796 4.527 -0.000 0.000 0.364 134 F C 0.054 175.870 175.800 0.026 0.000 1.117 134 F CA -1.623 56.399 58.000 0.035 0.000 1.071 134 F CB 0.952 39.968 39.000 0.028 0.000 1.188 134 F HN 0.092 nan 8.300 nan 0.000 0.464 135 D N 0.483 120.988 120.400 0.175 0.000 2.539 135 D HA 0.140 4.780 4.640 -0.000 0.000 0.276 135 D C 0.616 176.968 176.300 0.087 0.000 1.206 135 D CA -0.511 53.553 54.000 0.106 0.000 1.081 135 D CB 0.444 41.288 40.800 0.073 0.000 1.142 135 D HN 0.267 nan 8.370 nan 0.000 0.595 136 D N -0.864 119.562 120.400 0.044 0.000 2.182 136 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 136 D C 1.403 177.678 176.300 -0.041 0.000 0.986 136 D CA 0.776 54.777 54.000 0.001 0.000 0.847 136 D CB -0.124 40.672 40.800 -0.007 0.000 0.942 136 D HN 0.417 nan 8.370 nan 0.000 0.467 137 N N 0.992 119.691 118.700 -0.002 0.000 2.106 137 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 137 N C 1.117 176.581 175.510 -0.077 0.000 1.029 137 N CA 0.927 53.963 53.050 -0.024 0.000 0.848 137 N CB 0.137 38.710 38.487 0.143 0.000 1.007 137 N HN 0.057 nan 8.380 nan 0.000 0.423 138 D N 1.064 121.508 120.400 0.073 0.000 2.104 138 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 138 D C 1.839 178.092 176.300 -0.079 0.000 0.994 138 D CA 0.968 55.017 54.000 0.083 0.000 0.830 138 D CB -0.168 40.855 40.800 0.372 0.000 0.959 138 D HN 0.422 nan 8.370 nan 0.000 0.452 139 K N 1.037 121.413 120.400 -0.041 0.000 2.009 139 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 139 K C 2.060 178.569 176.600 -0.152 0.000 1.049 139 K CA 1.490 57.727 56.287 -0.083 0.000 0.929 139 K CB -0.050 32.423 32.500 -0.045 0.000 0.714 139 K HN 0.036 nan 8.250 nan 0.000 0.440 140 E N -0.233 119.831 120.200 -0.226 0.000 2.049 140 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 140 E C 1.867 178.263 176.600 -0.340 0.000 1.007 140 E CA 1.957 58.173 56.400 -0.306 0.000 0.809 140 E CB -0.123 29.310 29.700 -0.445 0.000 0.749 140 E HN 0.573 nan 8.360 nan 0.000 0.450 141 H N -0.231 118.646 119.070 -0.322 0.000 2.428 141 H HA -0.000 4.556 4.556 -0.000 0.000 0.296 141 H C 2.206 177.370 175.328 -0.274 0.000 1.062 141 H CA 0.977 56.783 56.048 -0.404 0.000 1.350 141 H CB 0.127 29.316 29.762 -0.955 0.000 1.403 141 H HN 0.155 nan 8.280 nan 0.000 0.533 142 L N 0.485 121.613 121.223 -0.157 0.000 2.093 142 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 142 L C 2.081 178.948 176.870 -0.005 0.000 1.085 142 L CA 1.214 56.033 54.840 -0.034 0.000 0.755 142 L CB -0.217 41.813 42.059 -0.049 0.000 0.904 142 L HN 0.397 nan 8.230 nan 0.000 0.435 143 E N 0.172 120.352 120.200 -0.033 0.000 2.106 143 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 143 E C 2.284 178.901 176.600 0.028 0.000 0.984 143 E CA 1.089 57.491 56.400 0.004 0.000 0.806 143 E CB -0.123 29.567 29.700 -0.016 0.000 0.750 143 E HN 0.496 nan 8.360 nan 0.000 0.458 144 A N 1.368 124.199 122.820 0.017 0.000 1.930 144 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 144 A C 2.116 179.741 177.584 0.070 0.000 1.175 144 A CA 0.834 52.898 52.037 0.045 0.000 0.627 144 A CB -0.288 18.749 19.000 0.062 0.000 0.815 144 A HN 0.100 nan 8.150 nan 0.000 0.443 145 I N -0.068 120.551 120.570 0.082 0.000 2.226 145 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 145 I C 2.477 178.659 176.117 0.110 0.000 1.100 145 I CA 1.101 62.463 61.300 0.104 0.000 1.374 145 I CB -1.249 36.828 38.000 0.128 0.000 1.057 145 I HN 0.133 nan 8.210 nan 0.000 0.413 146 V N 1.071 121.052 119.914 0.112 0.000 2.407 146 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 146 V C 2.491 178.652 176.094 0.112 0.000 1.055 146 V CA 1.565 63.945 62.300 0.134 0.000 1.049 146 V CB -0.678 31.229 31.823 0.140 0.000 0.662 146 V HN 0.404 nan 8.190 nan 0.000 0.455 147 K N -0.273 120.182 120.400 0.093 0.000 2.097 147 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 147 K C 2.025 178.666 176.600 0.069 0.000 1.049 147 K CA 1.459 57.793 56.287 0.078 0.000 0.933 147 K CB -0.280 32.254 32.500 0.057 0.000 0.717 147 K HN 0.420 nan 8.250 nan 0.000 0.442 148 I N 0.989 121.599 120.570 0.068 0.000 2.286 148 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 148 I C 2.231 178.380 176.117 0.054 0.000 1.115 148 I CA 1.195 62.529 61.300 0.058 0.000 1.392 148 I CB -0.249 37.786 38.000 0.059 0.000 1.065 148 I HN 0.125 nan 8.210 nan 0.000 0.418 149 I N 0.607 121.213 120.570 0.061 0.000 2.163 149 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 149 I C 2.452 178.593 176.117 0.040 0.000 1.081 149 I CA 1.484 62.806 61.300 0.038 0.000 1.353 149 I CB -0.451 37.569 38.000 0.033 0.000 1.054 149 I HN 0.222 nan 8.210 nan 0.000 0.407 150 E N 0.883 121.121 120.200 0.063 0.000 2.097 150 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 150 E C 2.113 178.752 176.600 0.064 0.000 1.000 150 E CA 1.098 57.541 56.400 0.071 0.000 0.804 150 E CB -0.031 29.730 29.700 0.102 0.000 0.740 150 E HN 0.308 nan 8.360 nan 0.000 0.454 151 K N 0.466 120.903 120.400 0.062 0.000 2.103 151 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 151 K C 2.003 178.656 176.600 0.088 0.000 1.048 151 K CA 1.101 57.425 56.287 0.062 0.000 0.930 151 K CB -0.115 32.418 32.500 0.054 0.000 0.716 151 K HN 0.162 nan 8.250 nan 0.000 0.444 152 Q N 0.039 119.894 119.800 0.092 0.000 2.389 152 Q HA 0.110 4.450 4.340 -0.000 0.000 0.204 152 Q C 2.118 178.238 176.000 0.201 0.000 0.944 152 Q CA 0.534 56.434 55.803 0.162 0.000 0.908 152 Q CB 0.175 28.947 28.738 0.057 0.000 1.002 152 Q HN 0.333 nan 8.270 nan 0.000 0.493 153 L N -0.247 121.031 121.223 0.092 0.000 2.416 153 L HA 0.197 4.537 4.340 -0.000 0.000 0.216 153 L C 1.243 178.130 176.870 0.028 0.000 1.098 153 L CA -0.071 54.799 54.840 0.051 0.000 0.840 153 L CB -0.391 41.677 42.059 0.016 0.000 0.981 153 L HN -0.051 nan 8.230 nan 0.000 0.462 154 A N 0.000 122.841 122.820 0.035 0.000 2.254 154 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 154 A CA 0.000 52.044 52.037 0.012 0.000 0.836 154 A CB 0.000 19.013 19.000 0.022 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486