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 1wpp_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKILVFGHQN PDSDAIGSSY AFAYLAREAY GLDTEAVALG EPNEETAFVL DATA SEQUENCE DYFGVAAPRV ITSAKAEGAE QVILTDHNEF QQSVADIAEV EVYGVVDHHR DATA SEQUENCE VANFETASPL YMRLEPVGSA SSIVYRMFKE HGVAVPKEIA GLMLSGLISD DATA SEQUENCE TLLLKSPTTH PTDKVIAPEL AELAGVNLEE YGLAMLKAGT NLASKSAEEL DATA SEQUENCE IDIDAKTFEL NGNNVRVAQV NTVDIAEVLE RQAEIEAAIE KAIADNGYSD DATA SEQUENCE FVLMITDIIN SNSEILAIGS NMDKVEAAFN FVLENNHAFL AGAVSRKKQV DATA SEQUENCE VPQLTESFNA 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 0.000 174.585 174.600 -0.025 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 K N 1.235 121.625 120.400 -0.018 0.000 2.451 3 K HA 0.343 4.663 4.320 -0.000 0.000 0.280 3 K C -0.958 175.633 176.600 -0.015 0.000 1.020 3 K CA 0.253 56.528 56.287 -0.021 0.000 1.008 3 K CB -0.066 32.431 32.500 -0.004 0.000 0.917 3 K HN 0.518 nan 8.250 nan 0.000 0.478 4 I N 6.449 126.996 120.570 -0.038 0.000 2.312 4 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 4 I C -0.205 175.931 176.117 0.032 0.000 1.008 4 I CA -0.697 60.585 61.300 -0.030 0.000 1.226 4 I CB 0.774 38.690 38.000 -0.140 0.000 1.371 4 I HN 0.361 nan 8.210 nan 0.000 0.468 5 L N 6.901 128.188 121.223 0.108 0.000 2.349 5 L HA 0.417 4.757 4.340 -0.000 0.000 0.275 5 L C -0.350 176.647 176.870 0.211 0.000 1.115 5 L CA -0.577 54.385 54.840 0.203 0.000 0.820 5 L CB 1.260 43.507 42.059 0.314 0.000 1.135 5 L HN 0.307 nan 8.230 nan 0.000 0.445 6 V N 4.169 124.215 119.914 0.220 0.000 2.444 6 V HA 0.536 4.656 4.120 -0.000 0.000 0.294 6 V C -0.536 175.693 176.094 0.226 0.000 1.022 6 V CA -0.500 61.867 62.300 0.112 0.000 0.850 6 V CB 1.263 33.183 31.823 0.160 0.000 0.992 6 V HN 0.599 nan 8.190 nan 0.000 0.426 7 F N 1.807 121.848 119.950 0.151 0.000 2.645 7 F HA 0.950 5.476 4.527 -0.000 0.000 0.310 7 F C 0.393 176.311 175.800 0.197 0.000 1.102 7 F CA -0.846 57.239 58.000 0.142 0.000 0.952 7 F CB 1.158 40.221 39.000 0.105 0.000 1.326 7 F HN 0.623 nan 8.300 nan 0.000 0.456 8 G N -0.595 108.374 108.800 0.282 0.000 2.510 8 G HA2 0.473 4.433 3.960 -0.000 0.000 0.280 8 G HA3 0.473 4.433 3.960 -0.000 0.000 0.280 8 G C -0.982 173.840 174.900 -0.130 0.000 1.386 8 G CA -0.637 44.535 45.100 0.120 0.000 1.047 8 G HN 1.031 nan 8.290 nan 0.000 0.527 9 H N -1.576 117.322 119.070 -0.286 0.000 2.660 9 H HA 0.417 4.973 4.556 -0.000 0.000 0.374 9 H C 0.397 175.618 175.328 -0.178 0.000 1.291 9 H CA -0.544 55.202 56.048 -0.503 0.000 1.437 9 H CB 0.135 29.690 29.762 -0.345 0.000 1.509 9 H HN 0.441 nan 8.280 nan 0.000 0.614 10 Q N 0.575 120.390 119.800 0.024 0.000 2.428 10 Q HA -0.030 4.310 4.340 -0.000 0.000 0.276 10 Q C -0.064 176.027 176.000 0.153 0.000 1.059 10 Q CA 0.034 55.867 55.803 0.049 0.000 0.923 10 Q CB 0.173 28.927 28.738 0.027 0.000 1.283 10 Q HN 0.654 nan 8.270 nan 0.000 0.447 11 N N 0.586 119.341 118.700 0.092 0.000 2.667 11 N HA -0.123 4.617 4.740 -0.000 0.000 0.263 11 N C -2.536 173.067 175.510 0.155 0.000 1.038 11 N CA 0.371 53.485 53.050 0.107 0.000 0.749 11 N CB -1.157 37.388 38.487 0.095 0.000 0.892 11 N HN 0.435 nan 8.380 nan 0.000 0.546 12 P HA 0.001 nan 4.420 nan 0.000 0.265 12 P C 0.044 177.362 177.300 0.030 0.000 1.193 12 P CA 0.412 63.461 63.100 -0.085 0.000 0.765 12 P CB 0.646 32.296 31.700 -0.083 0.000 0.823 13 D N 0.558 120.989 120.400 0.051 0.000 2.549 13 D HA 0.189 4.829 4.640 -0.000 0.000 0.270 13 D C 1.131 177.477 176.300 0.076 0.000 1.181 13 D CA -0.801 53.271 54.000 0.121 0.000 1.070 13 D CB -0.200 40.734 40.800 0.223 0.000 1.154 13 D HN 0.092 nan 8.370 nan 0.000 0.602 14 S N -0.862 114.893 115.700 0.093 0.000 2.382 14 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 14 S C 1.255 175.907 174.600 0.086 0.000 1.027 14 S CA 1.481 59.733 58.200 0.086 0.000 0.991 14 S CB -0.428 62.828 63.200 0.093 0.000 0.823 14 S HN 0.681 nan 8.310 nan 0.000 0.469 15 D N 1.457 121.923 120.400 0.110 0.000 2.144 15 D HA -0.010 4.629 4.640 -0.000 0.000 0.199 15 D C 1.961 178.333 176.300 0.119 0.000 0.984 15 D CA 1.187 55.261 54.000 0.123 0.000 0.834 15 D CB -0.297 40.608 40.800 0.174 0.000 0.955 15 D HN 0.304 nan 8.370 nan 0.000 0.465 16 A N 0.432 123.291 122.820 0.065 0.000 1.877 16 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 16 A C 2.251 179.855 177.584 0.033 0.000 1.186 16 A CA 1.137 53.148 52.037 -0.043 0.000 0.620 16 A CB -0.590 18.118 19.000 -0.487 0.000 0.822 16 A HN 0.302 nan 8.150 nan 0.000 0.443 17 I N -0.307 120.286 120.570 0.038 0.000 2.286 17 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 17 I C 2.674 178.867 176.117 0.127 0.000 1.104 17 I CA 1.480 62.829 61.300 0.082 0.000 1.397 17 I CB -1.895 36.137 38.000 0.054 0.000 1.072 17 I HN 0.359 nan 8.210 nan 0.000 0.417 18 G N 0.921 109.781 108.800 0.101 0.000 2.402 18 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 18 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 18 G C 1.820 176.822 174.900 0.170 0.000 1.162 18 G CA 1.210 46.374 45.100 0.105 0.000 0.777 18 G HN 0.507 nan 8.290 nan 0.000 0.539 19 S N 1.377 117.174 115.700 0.161 0.000 2.382 19 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 19 S C 2.526 177.274 174.600 0.246 0.000 1.027 19 S CA 2.004 60.320 58.200 0.194 0.000 0.991 19 S CB -0.640 62.653 63.200 0.156 0.000 0.823 19 S HN 0.551 nan 8.310 nan 0.000 0.469 20 S N 0.375 116.211 115.700 0.227 0.000 2.387 20 S HA -0.052 4.418 4.470 -0.000 0.000 0.226 20 S C 1.780 176.547 174.600 0.278 0.000 1.026 20 S CA 0.705 59.052 58.200 0.245 0.000 0.972 20 S CB -1.148 62.181 63.200 0.216 0.000 0.814 20 S HN 0.606 nan 8.310 nan 0.000 0.477 21 Y N 2.640 123.032 120.300 0.153 0.000 2.181 21 Y HA 0.022 4.572 4.550 -0.000 0.000 0.288 21 Y C 2.624 178.625 175.900 0.169 0.000 1.146 21 Y CA 1.104 59.284 58.100 0.134 0.000 1.164 21 Y CB -0.727 37.785 38.460 0.086 0.000 0.982 21 Y HN 0.347 nan 8.280 nan 0.000 0.515 22 A N -0.598 122.438 122.820 0.360 0.000 1.897 22 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 22 A C 2.100 179.906 177.584 0.370 0.000 1.181 22 A CA 1.373 53.636 52.037 0.376 0.000 0.620 22 A CB -1.347 17.881 19.000 0.380 0.000 0.821 22 A HN 0.589 nan 8.150 nan 0.000 0.443 23 F N 0.871 120.926 119.950 0.175 0.000 2.186 23 F HA 0.023 4.549 4.527 -0.000 0.000 0.299 23 F C 2.513 178.300 175.800 -0.022 0.000 1.090 23 F CA 0.864 58.903 58.000 0.066 0.000 1.307 23 F CB -0.291 38.746 39.000 0.061 0.000 1.019 23 F HN 0.244 nan 8.300 nan 0.000 0.489 24 A N -0.686 122.158 122.820 0.040 0.000 1.940 24 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 24 A C 2.092 179.550 177.584 -0.211 0.000 1.176 24 A CA 1.756 53.734 52.037 -0.098 0.000 0.631 24 A CB -1.625 17.355 19.000 -0.034 0.000 0.814 24 A HN 0.603 nan 8.150 nan 0.000 0.446 25 Y N -0.116 120.018 120.300 -0.276 0.000 2.145 25 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 25 Y C 2.030 177.700 175.900 -0.385 0.000 1.145 25 Y CA 1.914 59.861 58.100 -0.254 0.000 1.148 25 Y CB -0.265 38.129 38.460 -0.111 0.000 0.981 25 Y HN 0.264 nan 8.280 nan 0.000 0.507 26 L N 0.521 121.451 121.223 -0.487 0.000 2.083 26 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 26 L C 2.317 178.501 176.870 -1.144 0.000 1.083 26 L CA 2.083 56.308 54.840 -1.024 0.000 0.752 26 L CB -1.134 40.138 42.059 -1.312 0.000 0.899 26 L HN 0.252 nan 8.230 nan 0.000 0.433 27 A N -0.632 121.562 122.820 -1.044 0.000 1.929 27 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 27 A C 2.437 179.673 177.584 -0.581 0.000 1.176 27 A CA 1.318 52.827 52.037 -0.879 0.000 0.628 27 A CB -0.454 18.185 19.000 -0.601 0.000 0.816 27 A HN 0.463 nan 8.150 nan 0.000 0.444 28 R N -0.505 119.684 120.500 -0.518 0.000 2.075 28 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 28 R C 1.923 177.960 176.300 -0.437 0.000 1.126 28 R CA 1.391 57.249 56.100 -0.404 0.000 0.963 28 R CB -0.149 29.927 30.300 -0.374 0.000 0.858 28 R HN 0.443 nan 8.270 nan 0.000 0.435 29 E N -0.403 119.439 120.200 -0.598 0.000 2.158 29 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 29 E C 1.397 177.736 176.600 -0.435 0.000 0.982 29 E CA 1.192 57.277 56.400 -0.524 0.000 0.823 29 E CB 0.269 29.586 29.700 -0.638 0.000 0.766 29 E HN 0.335 nan 8.360 nan 0.000 0.468 30 A N -0.858 121.606 122.820 -0.594 0.000 2.211 30 A HA 0.090 4.410 4.320 -0.000 0.000 0.208 30 A C 0.891 178.290 177.584 -0.307 0.000 1.250 30 A CA -0.075 51.649 52.037 -0.522 0.000 0.935 30 A CB 0.194 18.722 19.000 -0.787 0.000 0.982 30 A HN 0.078 nan 8.150 nan 0.000 0.490 31 Y N -0.458 119.626 120.300 -0.361 0.000 2.481 31 Y HA 0.392 4.942 4.550 -0.000 0.000 0.247 31 Y C 1.700 177.484 175.900 -0.192 0.000 1.151 31 Y CA -0.654 57.276 58.100 -0.284 0.000 1.238 31 Y CB -0.250 38.013 38.460 -0.329 0.000 1.179 31 Y HN 0.394 nan 8.280 nan 0.000 0.524 32 G N 1.106 109.861 108.800 -0.075 0.000 2.198 32 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 32 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 32 G C -0.093 174.755 174.900 -0.085 0.000 1.025 32 G CA 0.193 45.247 45.100 -0.077 0.000 0.769 32 G HN 0.270 nan 8.290 nan 0.000 0.507 33 L N -0.166 120.983 121.223 -0.123 0.000 2.343 33 L HA 0.445 4.785 4.340 -0.000 0.000 0.275 33 L C 0.099 176.877 176.870 -0.152 0.000 1.056 33 L CA -0.883 53.872 54.840 -0.143 0.000 0.804 33 L CB 1.370 43.324 42.059 -0.175 0.000 1.203 33 L HN 0.047 nan 8.230 nan 0.000 0.440 34 D N 2.057 122.378 120.400 -0.132 0.000 2.517 34 D HA 0.120 4.760 4.640 -0.000 0.000 0.220 34 D C -0.279 175.958 176.300 -0.105 0.000 1.158 34 D CA -0.130 53.805 54.000 -0.108 0.000 0.992 34 D CB 0.279 41.032 40.800 -0.078 0.000 1.058 34 D HN 0.540 nan 8.370 nan 0.000 0.516 35 T N -0.057 114.427 114.554 -0.116 0.000 2.888 35 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 35 T C -0.134 174.533 174.700 -0.055 0.000 1.017 35 T CA -1.035 61.014 62.100 -0.086 0.000 1.022 35 T CB 2.345 71.152 68.868 -0.102 0.000 1.013 35 T HN 0.231 nan 8.240 nan 0.000 0.465 36 E N 0.796 120.992 120.200 -0.007 0.000 2.256 36 E HA 0.561 4.910 4.350 -0.000 0.000 0.268 36 E C -0.974 175.665 176.600 0.065 0.000 0.877 36 E CA -1.143 55.265 56.400 0.013 0.000 0.757 36 E CB 1.869 31.584 29.700 0.025 0.000 1.183 36 E HN 0.963 nan 8.360 nan 0.000 0.418 37 A N 3.417 126.273 122.820 0.060 0.000 2.409 37 A HA 0.498 4.818 4.320 -0.000 0.000 0.267 37 A C 0.031 177.709 177.584 0.156 0.000 1.127 37 A CA -0.262 51.854 52.037 0.131 0.000 0.795 37 A CB 0.228 19.305 19.000 0.127 0.000 1.061 37 A HN 0.485 nan 8.150 nan 0.000 0.502 38 V N -0.885 119.148 119.914 0.198 0.000 3.156 38 V HA 1.018 5.138 4.120 -0.000 0.000 0.311 38 V C 0.012 176.201 176.094 0.159 0.000 1.208 38 V CA -0.420 61.969 62.300 0.147 0.000 1.063 38 V CB 1.344 33.222 31.823 0.091 0.000 1.098 38 V HN 1.758 nan 8.190 nan 0.000 0.452 39 A N 0.116 122.982 122.820 0.075 0.000 2.469 39 A HA 0.841 5.161 4.320 -0.000 0.000 0.299 39 A C -0.060 177.506 177.584 -0.030 0.000 1.098 39 A CA -0.774 51.297 52.037 0.058 0.000 0.737 39 A CB 1.747 20.779 19.000 0.053 0.000 1.312 39 A HN 1.038 nan 8.150 nan 0.000 0.414 40 L N 0.641 121.839 121.223 -0.042 0.000 2.607 40 L HA 0.396 4.736 4.340 -0.000 0.000 0.228 40 L C 1.004 177.849 176.870 -0.041 0.000 1.123 40 L CA 0.673 55.462 54.840 -0.084 0.000 0.890 40 L CB 0.034 42.034 42.059 -0.098 0.000 1.103 40 L HN 0.854 nan 8.230 nan 0.000 0.468 41 G N -0.628 108.163 108.800 -0.017 0.000 2.608 41 G HA2 0.374 4.334 3.960 -0.000 0.000 0.291 41 G HA3 0.374 4.334 3.960 -0.000 0.000 0.291 41 G C -1.457 173.449 174.900 0.010 0.000 1.425 41 G CA -0.602 44.498 45.100 -0.001 0.000 0.787 41 G HN -0.053 nan 8.290 nan 0.000 0.484 42 E N 0.244 120.453 120.200 0.016 0.000 2.345 42 E HA 0.376 4.726 4.350 -0.000 0.000 0.259 42 E C -2.109 174.509 176.600 0.029 0.000 1.117 42 E CA -1.252 55.162 56.400 0.022 0.000 0.913 42 E CB 0.762 30.475 29.700 0.022 0.000 1.057 42 E HN 0.165 nan 8.360 nan 0.000 0.432 43 P HA -0.025 nan 4.420 nan 0.000 0.268 43 P C -0.826 176.503 177.300 0.048 0.000 1.205 43 P CA -0.195 62.931 63.100 0.043 0.000 0.771 43 P CB 0.365 32.093 31.700 0.048 0.000 0.858 44 N N 0.671 119.403 118.700 0.054 0.000 2.327 44 N HA 0.010 4.749 4.740 -0.000 0.000 0.257 44 N C 0.722 176.269 175.510 0.062 0.000 1.281 44 N CA -0.094 52.989 53.050 0.054 0.000 0.942 44 N CB -0.036 38.484 38.487 0.055 0.000 1.199 44 N HN 0.371 nan 8.380 nan 0.000 0.532 45 E N -0.963 119.270 120.200 0.055 0.000 2.153 45 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 45 E C 1.243 177.896 176.600 0.088 0.000 0.988 45 E CA 0.998 57.438 56.400 0.066 0.000 0.811 45 E CB -0.095 29.633 29.700 0.046 0.000 0.746 45 E HN 0.795 nan 8.360 nan 0.000 0.466 46 E N 0.662 120.898 120.200 0.059 0.000 2.051 46 E HA -0.175 4.174 4.350 -0.000 0.000 0.192 46 E C 1.768 178.454 176.600 0.144 0.000 0.991 46 E CA 1.671 58.105 56.400 0.057 0.000 0.799 46 E CB 0.101 29.810 29.700 0.015 0.000 0.748 46 E HN 0.130 nan 8.360 nan 0.000 0.449 47 T N 0.610 115.237 114.554 0.121 0.000 2.867 47 T HA -0.022 4.328 4.350 -0.000 0.000 0.268 47 T C 1.859 176.644 174.700 0.142 0.000 1.057 47 T CA 0.959 63.139 62.100 0.132 0.000 1.136 47 T CB -0.193 68.729 68.868 0.089 0.000 0.874 47 T HN 0.315 nan 8.240 nan 0.000 0.466 48 A N 1.234 124.131 122.820 0.128 0.000 1.933 48 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 48 A C 1.973 179.641 177.584 0.139 0.000 1.175 48 A CA 1.275 53.377 52.037 0.109 0.000 0.628 48 A CB -0.978 18.076 19.000 0.091 0.000 0.814 48 A HN 0.491 nan 8.150 nan 0.000 0.444 49 F N 0.754 120.736 119.950 0.053 0.000 2.102 49 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 49 F C 2.221 178.103 175.800 0.137 0.000 1.105 49 F CA 2.057 60.101 58.000 0.072 0.000 1.239 49 F CB -0.329 38.692 39.000 0.035 0.000 0.991 49 F HN 0.032 nan 8.300 nan 0.000 0.474 50 V N 0.860 120.992 119.914 0.364 0.000 2.287 50 V HA -0.323 3.796 4.120 -0.000 0.000 0.248 50 V C 2.503 178.747 176.094 0.250 0.000 1.053 50 V CA 2.089 64.618 62.300 0.383 0.000 1.027 50 V CB -0.798 31.237 31.823 0.354 0.000 0.646 50 V HN 0.395 nan 8.190 nan 0.000 0.447 51 L N -0.367 120.934 121.223 0.130 0.000 2.017 51 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 51 L C 2.410 179.286 176.870 0.011 0.000 1.073 51 L CA 1.667 56.541 54.840 0.057 0.000 0.745 51 L CB -0.735 41.332 42.059 0.013 0.000 0.894 51 L HN 0.319 nan 8.230 nan 0.000 0.432 52 D N -0.825 119.545 120.400 -0.050 0.000 2.104 52 D HA -0.252 4.387 4.640 -0.000 0.000 0.194 52 D C 1.934 178.105 176.300 -0.214 0.000 0.994 52 D CA 1.336 55.256 54.000 -0.133 0.000 0.830 52 D CB -0.240 40.456 40.800 -0.173 0.000 0.959 52 D HN 0.263 nan 8.370 nan 0.000 0.452 53 Y N -0.490 119.538 120.300 -0.453 0.000 2.224 53 Y HA -0.181 4.369 4.550 -0.000 0.000 0.289 53 Y C 1.566 177.076 175.900 -0.651 0.000 1.146 53 Y CA 1.471 59.187 58.100 -0.640 0.000 1.182 53 Y CB -0.176 37.801 38.460 -0.805 0.000 0.983 53 Y HN -0.067 nan 8.280 nan 0.000 0.524 54 F N -0.801 119.149 119.950 -0.001 0.000 2.695 54 F HA 0.313 4.840 4.527 -0.000 0.000 0.303 54 F C 1.586 177.325 175.800 -0.103 0.000 1.091 54 F CA 0.386 58.352 58.000 -0.056 0.000 1.300 54 F CB 0.265 39.236 39.000 -0.048 0.000 1.071 54 F HN 0.016 nan 8.300 nan 0.000 0.578 55 G N 1.669 110.468 108.800 -0.002 0.000 2.272 55 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.280 55 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.280 55 G C -0.422 174.469 174.900 -0.015 0.000 1.067 55 G CA 0.026 45.106 45.100 -0.033 0.000 0.902 55 G HN 0.161 nan 8.290 nan 0.000 0.500 56 V N 0.248 120.144 119.914 -0.031 0.000 2.513 56 V HA 0.805 4.925 4.120 -0.000 0.000 0.299 56 V C 0.899 176.952 176.094 -0.068 0.000 1.035 56 V CA -0.431 61.816 62.300 -0.089 0.000 0.889 56 V CB 1.651 33.314 31.823 -0.267 0.000 0.988 56 V HN 1.164 nan 8.190 nan 0.000 0.440 57 A N 3.674 126.479 122.820 -0.025 0.000 2.407 57 A HA 0.692 5.012 4.320 -0.000 0.000 0.248 57 A C 0.757 178.339 177.584 -0.004 0.000 1.082 57 A CA 0.221 52.259 52.037 0.001 0.000 0.785 57 A CB 0.261 19.282 19.000 0.034 0.000 1.020 57 A HN 1.474 nan 8.150 nan 0.000 0.489 58 A N 3.197 126.023 122.820 0.010 0.000 2.546 58 A HA 0.471 4.791 4.320 -0.000 0.000 0.243 58 A C -2.025 175.596 177.584 0.061 0.000 1.063 58 A CA -0.725 51.328 52.037 0.025 0.000 0.757 58 A CB -0.895 18.121 19.000 0.028 0.000 0.991 58 A HN 0.651 nan 8.150 nan 0.000 0.503 59 P HA 0.146 nan 4.420 nan 0.000 0.266 59 P C -0.040 177.310 177.300 0.083 0.000 1.195 59 P CA -0.022 63.157 63.100 0.132 0.000 0.768 59 P CB 0.442 32.247 31.700 0.175 0.000 0.838 60 R N 1.369 121.913 120.500 0.072 0.000 2.679 60 R HA 0.258 4.598 4.340 -0.000 0.000 0.268 60 R C -0.675 175.642 176.300 0.027 0.000 1.044 60 R CA -0.619 55.507 56.100 0.043 0.000 1.105 60 R CB -0.187 30.134 30.300 0.036 0.000 0.989 60 R HN 0.125 nan 8.270 nan 0.000 0.447 61 V N 4.349 124.268 119.914 0.009 0.000 2.567 61 V HA 0.347 4.467 4.120 -0.000 0.000 0.289 61 V C 0.578 176.651 176.094 -0.035 0.000 1.049 61 V CA -0.526 61.766 62.300 -0.014 0.000 0.969 61 V CB 0.889 32.705 31.823 -0.012 0.000 0.995 61 V HN 0.783 nan 8.190 nan 0.000 0.471 62 I N 1.434 121.959 120.570 -0.075 0.000 3.002 62 I HA 0.746 4.916 4.170 -0.000 0.000 0.310 62 I C 0.623 176.669 176.117 -0.118 0.000 1.087 62 I CA -0.410 60.833 61.300 -0.095 0.000 1.017 62 I CB 2.447 40.370 38.000 -0.127 0.000 1.226 62 I HN 0.605 nan 8.210 nan 0.000 0.443 63 T N -1.524 112.971 114.554 -0.098 0.000 2.958 63 T HA 0.249 4.599 4.350 -0.000 0.000 0.256 63 T C 0.516 175.158 174.700 -0.097 0.000 0.983 63 T CA 0.388 62.432 62.100 -0.093 0.000 0.924 63 T CB -0.019 68.816 68.868 -0.055 0.000 1.136 63 T HN 0.750 nan 8.240 nan 0.000 0.506 64 S N 0.027 115.671 115.700 -0.092 0.000 2.677 64 S HA 0.711 5.181 4.470 -0.000 0.000 0.283 64 S C 1.092 175.649 174.600 -0.071 0.000 1.159 64 S CA -0.076 58.080 58.200 -0.074 0.000 1.001 64 S CB 1.289 64.464 63.200 -0.043 0.000 1.032 64 S HN 0.434 nan 8.310 nan 0.000 0.487 65 A N 5.448 128.227 122.820 -0.069 0.000 1.902 65 A HA -0.010 4.309 4.320 -0.000 0.000 0.217 65 A C 2.063 179.650 177.584 0.005 0.000 1.181 65 A CA 1.165 53.190 52.037 -0.021 0.000 0.623 65 A CB -0.443 18.584 19.000 0.046 0.000 0.818 65 A HN 0.838 nan 8.150 nan 0.000 0.443 66 K N -0.152 120.249 120.400 0.001 0.000 2.097 66 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 66 K C 2.264 178.864 176.600 0.000 0.000 1.049 66 K CA 1.161 57.451 56.287 0.005 0.000 0.933 66 K CB -0.471 32.031 32.500 0.002 0.000 0.717 66 K HN 0.450 nan 8.250 nan 0.000 0.442 67 A N 2.066 124.880 122.820 -0.009 0.000 1.940 67 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 67 A C 1.707 179.287 177.584 -0.006 0.000 1.176 67 A CA 1.382 53.413 52.037 -0.010 0.000 0.631 67 A CB -0.183 18.806 19.000 -0.017 0.000 0.814 67 A HN 0.215 nan 8.150 nan 0.000 0.446 68 E N -1.090 119.106 120.200 -0.006 0.000 2.502 68 E HA 0.168 4.518 4.350 -0.000 0.000 0.194 68 E C 1.271 177.877 176.600 0.010 0.000 1.062 68 E CA 0.681 57.081 56.400 0.000 0.000 0.867 68 E CB -0.342 29.358 29.700 -0.002 0.000 0.888 68 E HN 0.835 nan 8.360 nan 0.000 0.510 69 G N 1.015 109.821 108.800 0.010 0.000 2.176 69 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.253 69 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.253 69 G C 0.512 175.424 174.900 0.021 0.000 0.979 69 G CA 0.165 45.273 45.100 0.013 0.000 0.641 69 G HN 0.539 nan 8.290 nan 0.000 0.530 70 A N -0.035 122.803 122.820 0.030 0.000 2.363 70 A HA 0.698 5.018 4.320 -0.000 0.000 0.270 70 A C 1.107 178.719 177.584 0.046 0.000 1.121 70 A CA 0.401 52.465 52.037 0.045 0.000 0.800 70 A CB 0.464 19.508 19.000 0.074 0.000 1.052 70 A HN 0.184 nan 8.150 nan 0.000 0.493 71 E N 0.760 120.987 120.200 0.046 0.000 2.389 71 E HA 0.043 4.393 4.350 -0.000 0.000 0.199 71 E C -0.030 176.613 176.600 0.073 0.000 0.978 71 E CA 0.750 57.181 56.400 0.051 0.000 0.912 71 E CB 0.454 30.180 29.700 0.044 0.000 0.907 71 E HN 0.810 nan 8.360 nan 0.000 0.494 72 Q N 0.345 120.192 119.800 0.079 0.000 2.375 72 Q HA 0.497 4.837 4.340 -0.000 0.000 0.271 72 Q C -0.619 175.447 176.000 0.111 0.000 1.074 72 Q CA -0.760 55.108 55.803 0.109 0.000 0.808 72 Q CB 3.188 31.995 28.738 0.115 0.000 1.327 72 Q HN -0.060 nan 8.270 nan 0.000 0.441 73 V N -1.131 118.863 119.914 0.134 0.000 3.040 73 V HA 0.739 4.859 4.120 -0.000 0.000 0.312 73 V C -0.948 175.170 176.094 0.039 0.000 1.115 73 V CA -0.921 61.438 62.300 0.098 0.000 0.998 73 V CB 1.944 33.865 31.823 0.164 0.000 1.042 73 V HN 0.735 nan 8.190 nan 0.000 0.433 74 I N 2.879 123.402 120.570 -0.077 0.000 2.436 74 I HA 0.482 4.652 4.170 -0.000 0.000 0.289 74 I C -0.632 175.287 176.117 -0.330 0.000 1.010 74 I CA -0.496 60.757 61.300 -0.080 0.000 1.098 74 I CB 1.850 39.896 38.000 0.077 0.000 1.266 74 I HN 0.492 nan 8.210 nan 0.000 0.434 75 L N 5.827 126.851 121.223 -0.331 0.000 2.307 75 L HA 0.605 4.944 4.340 -0.000 0.000 0.282 75 L C 0.227 176.925 176.870 -0.288 0.000 1.051 75 L CA -0.477 54.092 54.840 -0.451 0.000 0.804 75 L CB 1.545 43.238 42.059 -0.610 0.000 1.197 75 L HN 0.594 nan 8.230 nan 0.000 0.431 76 T N -2.689 111.809 114.554 -0.094 0.000 2.908 76 T HA 0.350 4.700 4.350 -0.000 0.000 0.290 76 T C 0.130 174.958 174.700 0.214 0.000 1.034 76 T CA -0.537 61.560 62.100 -0.004 0.000 1.010 76 T CB 1.903 70.779 68.868 0.013 0.000 1.068 76 T HN 0.697 nan 8.240 nan 0.000 0.481 77 D N 0.758 121.299 120.400 0.235 0.000 3.039 77 D HA -0.217 4.422 4.640 -0.000 0.000 0.222 77 D C 0.051 176.651 176.300 0.501 0.000 1.179 77 D CA 2.417 56.676 54.000 0.431 0.000 0.880 77 D CB -1.474 39.577 40.800 0.418 0.000 1.115 77 D HN 1.153 nan 8.370 nan 0.000 0.416 78 H N -2.915 116.243 119.070 0.147 0.000 2.987 78 H HA 0.420 4.976 4.556 -0.000 0.000 0.316 78 H C 0.193 175.515 175.328 -0.010 0.000 1.380 78 H CA -0.120 55.956 56.048 0.047 0.000 1.160 78 H CB 0.052 29.877 29.762 0.105 0.000 1.865 78 H HN 0.077 nan 8.280 nan 0.000 0.521 79 N N -0.766 117.860 118.700 -0.124 0.000 2.066 79 N HA 0.036 4.776 4.740 -0.000 0.000 0.232 79 N C -0.937 174.673 175.510 0.167 0.000 1.316 79 N CA -0.368 52.539 53.050 -0.238 0.000 0.847 79 N CB 0.777 38.894 38.487 -0.617 0.000 1.165 79 N HN 0.482 nan 8.380 nan 0.000 0.471 80 E N 0.762 121.072 120.200 0.182 0.000 2.417 80 E HA 0.029 4.379 4.350 -0.000 0.000 0.261 80 E C -0.271 176.592 176.600 0.438 0.000 1.000 80 E CA -0.134 56.411 56.400 0.241 0.000 0.919 80 E CB 0.642 30.403 29.700 0.101 0.000 0.955 80 E HN 0.300 nan 8.360 nan 0.000 0.455 81 F N 1.790 121.852 119.950 0.187 0.000 2.202 81 F HA -0.240 4.287 4.527 -0.001 0.000 0.301 81 F C 2.737 178.619 175.800 0.137 0.000 1.082 81 F CA 0.412 58.517 58.000 0.174 0.000 1.313 81 F CB 0.098 39.168 39.000 0.117 0.000 1.024 81 F HN 0.512 nan 8.300 nan 0.000 0.495 82 Q N 1.079 121.048 119.800 0.282 0.000 2.436 82 Q HA -0.182 4.158 4.340 -0.000 0.000 0.209 82 Q C 1.136 177.204 176.000 0.113 0.000 0.965 82 Q CA 1.168 57.063 55.803 0.153 0.000 0.910 82 Q CB -0.635 28.157 28.738 0.091 0.000 0.980 82 Q HN 0.506 nan 8.270 nan 0.000 0.491 83 Q N 0.215 120.104 119.800 0.148 0.000 2.403 83 Q HA 0.188 4.527 4.340 -0.000 0.000 0.203 83 Q C 0.487 176.545 176.000 0.096 0.000 0.932 83 Q CA -0.012 55.845 55.803 0.090 0.000 0.945 83 Q CB 0.699 29.474 28.738 0.061 0.000 1.045 83 Q HN 0.213 nan 8.270 nan 0.000 0.511 84 S N -0.771 115.056 115.700 0.211 0.000 2.667 84 S HA 0.343 4.812 4.470 -0.000 0.000 0.292 84 S C -0.372 174.316 174.600 0.148 0.000 1.108 84 S CA -0.745 57.633 58.200 0.296 0.000 0.992 84 S CB 1.083 64.565 63.200 0.469 0.000 1.269 84 S HN 0.084 nan 8.310 nan 0.000 0.528 85 V N 2.339 122.347 119.914 0.158 0.000 2.872 85 V HA 0.332 4.452 4.120 -0.000 0.000 0.307 85 V C 1.511 177.589 176.094 -0.027 0.000 1.072 85 V CA 0.760 63.026 62.300 -0.055 0.000 1.148 85 V CB 0.800 32.479 31.823 -0.239 0.000 0.954 85 V HN 0.997 nan 8.190 nan 0.000 0.490 86 A N 4.328 127.120 122.820 -0.047 0.000 1.927 86 A HA -0.172 4.147 4.320 -0.000 0.000 0.220 86 A C 1.422 178.987 177.584 -0.032 0.000 1.185 86 A CA 2.018 54.039 52.037 -0.027 0.000 0.639 86 A CB -0.503 18.480 19.000 -0.029 0.000 0.820 86 A HN 1.092 nan 8.150 nan 0.000 0.451 87 D N -1.125 119.248 120.400 -0.044 0.000 2.427 87 D HA 0.122 4.761 4.640 -0.000 0.000 0.224 87 D C 0.995 177.250 176.300 -0.075 0.000 1.157 87 D CA -0.303 53.670 54.000 -0.045 0.000 0.828 87 D CB -0.601 40.181 40.800 -0.029 0.000 0.974 87 D HN 0.277 nan 8.370 nan 0.000 0.498 88 I N 1.489 121.985 120.570 -0.123 0.000 2.290 88 I HA -0.321 3.849 4.170 -0.000 0.000 0.253 88 I C 2.050 177.940 176.117 -0.379 0.000 1.112 88 I CA 1.524 62.669 61.300 -0.260 0.000 1.377 88 I CB -0.177 37.569 38.000 -0.425 0.000 1.060 88 I HN 0.153 nan 8.210 nan 0.000 0.428 89 A N -0.647 121.998 122.820 -0.291 0.000 2.168 89 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 89 A C 1.889 179.450 177.584 -0.039 0.000 1.152 89 A CA 1.291 53.256 52.037 -0.120 0.000 0.716 89 A CB -0.436 18.591 19.000 0.045 0.000 0.794 89 A HN 0.512 nan 8.150 nan 0.000 0.465 90 E N -0.488 119.685 120.200 -0.045 0.000 2.476 90 E HA 0.126 4.476 4.350 -0.000 0.000 0.199 90 E C 0.655 177.255 176.600 0.001 0.000 1.021 90 E CA 0.576 56.969 56.400 -0.011 0.000 0.907 90 E CB -0.047 29.649 29.700 -0.007 0.000 0.974 90 E HN 0.535 nan 8.360 nan 0.000 0.489 91 V N -1.473 118.439 119.914 -0.003 0.000 3.096 91 V HA 0.451 4.571 4.120 -0.000 0.000 0.319 91 V C 0.081 176.197 176.094 0.037 0.000 1.103 91 V CA -1.217 61.100 62.300 0.029 0.000 1.016 91 V CB 2.214 34.072 31.823 0.057 0.000 1.090 91 V HN -0.060 nan 8.190 nan 0.000 0.449 92 E N 0.905 121.145 120.200 0.067 0.000 2.259 92 E HA 0.450 4.800 4.350 -0.000 0.000 0.281 92 E C -1.136 175.534 176.600 0.118 0.000 1.027 92 E CA -0.684 55.766 56.400 0.084 0.000 0.838 92 E CB 1.786 31.545 29.700 0.098 0.000 1.066 92 E HN 0.662 nan 8.360 nan 0.000 0.401 93 V N 6.665 126.650 119.914 0.118 0.000 2.372 93 V HA -0.028 4.091 4.120 -0.000 0.000 0.261 93 V C 0.451 176.660 176.094 0.192 0.000 1.055 93 V CA -0.029 62.370 62.300 0.165 0.000 0.930 93 V CB 0.060 32.017 31.823 0.224 0.000 1.031 93 V HN 0.783 nan 8.190 nan 0.000 0.479 94 Y N 4.820 125.179 120.300 0.098 0.000 2.286 94 Y HA 0.363 4.913 4.550 -0.000 0.000 0.293 94 Y C 1.221 177.230 175.900 0.182 0.000 1.124 94 Y CA 1.217 59.396 58.100 0.132 0.000 1.178 94 Y CB 0.438 38.972 38.460 0.123 0.000 1.010 94 Y HN 0.634 nan 8.280 nan 0.000 0.536 95 G N -0.862 108.115 108.800 0.294 0.000 2.632 95 G HA2 0.507 4.467 3.960 -0.000 0.000 0.292 95 G HA3 0.507 4.467 3.960 -0.000 0.000 0.292 95 G C -2.334 172.595 174.900 0.048 0.000 1.465 95 G CA -0.490 44.731 45.100 0.202 0.000 0.824 95 G HN -0.057 nan 8.290 nan 0.000 0.509 96 V N 0.195 120.088 119.914 -0.035 0.000 2.733 96 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 96 V C -0.598 175.380 176.094 -0.194 0.000 1.084 96 V CA -0.716 61.487 62.300 -0.161 0.000 0.905 96 V CB 1.910 33.593 31.823 -0.233 0.000 1.010 96 V HN 0.716 nan 8.190 nan 0.000 0.424 97 V N 3.785 123.549 119.914 -0.250 0.000 2.350 97 V HA 0.677 4.797 4.120 -0.000 0.000 0.285 97 V C -0.672 175.373 176.094 -0.081 0.000 1.014 97 V CA -0.109 62.069 62.300 -0.202 0.000 0.831 97 V CB 1.528 33.141 31.823 -0.349 0.000 1.000 97 V HN 0.981 nan 8.190 nan 0.000 0.433 98 D N 1.776 122.162 120.400 -0.024 0.000 2.626 98 D HA 0.461 5.101 4.640 -0.000 0.000 0.278 98 D C -0.163 176.209 176.300 0.120 0.000 1.211 98 D CA -0.420 53.630 54.000 0.083 0.000 0.903 98 D CB 1.870 42.682 40.800 0.020 0.000 1.408 98 D HN 0.761 nan 8.370 nan 0.000 0.454 99 H N -1.938 117.101 119.070 -0.052 0.000 2.865 99 H HA 0.461 5.017 4.556 -0.000 0.000 0.247 99 H C -0.570 174.564 175.328 -0.323 0.000 1.181 99 H CA -0.456 55.484 56.048 -0.180 0.000 0.975 99 H CB -0.223 29.421 29.762 -0.197 0.000 1.899 99 H HN 0.095 nan 8.280 nan 0.000 0.651 100 H N 0.306 119.258 119.070 -0.195 0.000 2.693 100 H HA 0.421 4.977 4.556 -0.000 0.000 0.348 100 H C 0.106 175.374 175.328 -0.099 0.000 1.222 100 H CA -1.204 54.733 56.048 -0.185 0.000 1.270 100 H CB 0.983 30.628 29.762 -0.195 0.000 1.798 100 H HN 0.378 nan 8.280 nan 0.000 0.592 101 R N -0.235 120.306 120.500 0.067 0.000 2.861 101 R HA 0.260 4.600 4.340 -0.000 0.000 0.268 101 R C -1.115 175.187 176.300 0.003 0.000 1.027 101 R CA -0.274 55.841 56.100 0.025 0.000 1.163 101 R CB -0.089 30.230 30.300 0.032 0.000 1.060 101 R HN 0.238 nan 8.270 nan 0.000 0.483 102 V N 1.068 120.972 119.914 -0.017 0.000 2.398 102 V HA 0.781 4.901 4.120 -0.000 0.000 0.286 102 V C -0.049 176.046 176.094 0.000 0.000 1.026 102 V CA 0.161 62.438 62.300 -0.039 0.000 0.868 102 V CB 0.668 32.459 31.823 -0.052 0.000 0.982 102 V HN 1.041 nan 8.190 nan 0.000 0.443 103 A N 3.722 126.550 122.820 0.013 0.000 2.599 103 A HA 0.659 4.979 4.320 -0.000 0.000 0.290 103 A C 0.054 177.651 177.584 0.021 0.000 1.101 103 A CA -0.663 51.383 52.037 0.016 0.000 0.674 103 A CB 1.060 20.061 19.000 0.002 0.000 1.277 103 A HN 0.789 nan 8.150 nan 0.000 0.419 104 N N -1.185 117.497 118.700 -0.031 0.000 2.710 104 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 104 N C -0.749 174.592 175.510 -0.280 0.000 1.059 104 N CA 2.007 54.994 53.050 -0.104 0.000 0.720 104 N CB -1.154 37.322 38.487 -0.017 0.000 0.983 104 N HN 0.891 nan 8.380 nan 0.000 0.544 105 F N 0.278 119.958 119.950 -0.450 0.000 2.574 105 F HA 0.550 5.077 4.527 0.000 0.000 0.313 105 F C -0.669 174.870 175.800 -0.434 0.000 1.130 105 F CA -0.619 57.028 58.000 -0.589 0.000 0.936 105 F CB 1.889 40.760 39.000 -0.216 0.000 1.219 105 F HN 0.004 nan 8.300 nan 0.000 0.445 106 E N 2.945 122.398 120.200 -1.245 0.000 2.380 106 E HA 0.467 4.817 4.350 -0.000 0.000 0.281 106 E C -1.757 174.458 176.600 -0.642 0.000 0.999 106 E CA -0.678 55.288 56.400 -0.724 0.000 0.800 106 E CB 2.327 31.762 29.700 -0.441 0.000 1.228 106 E HN 0.739 nan 8.360 nan 0.000 0.436 107 T N -1.036 113.289 114.554 -0.382 0.000 2.896 107 T HA 0.705 5.055 4.350 -0.000 0.000 0.297 107 T C 0.409 175.042 174.700 -0.111 0.000 1.108 107 T CA -0.060 61.918 62.100 -0.204 0.000 1.004 107 T CB 1.659 70.431 68.868 -0.159 0.000 1.159 107 T HN 0.388 nan 8.240 nan 0.000 0.499 108 A N 1.263 124.046 122.820 -0.062 0.000 2.030 108 A HA 0.493 4.813 4.320 -0.000 0.000 0.215 108 A C 1.285 178.844 177.584 -0.041 0.000 1.164 108 A CA 0.757 52.769 52.037 -0.042 0.000 0.697 108 A CB -0.574 18.413 19.000 -0.021 0.000 0.827 108 A HN 1.379 nan 8.150 nan 0.000 0.457 109 S N -1.111 114.564 115.700 -0.042 0.000 2.634 109 S HA 0.699 5.169 4.470 -0.000 0.000 0.296 109 S C -3.205 171.357 174.600 -0.062 0.000 1.104 109 S CA -1.620 56.552 58.200 -0.046 0.000 0.920 109 S CB 1.143 64.321 63.200 -0.037 0.000 1.111 109 S HN -0.024 nan 8.310 nan 0.000 0.493 110 P HA 0.416 nan 4.420 nan 0.000 0.270 110 P C -0.615 176.594 177.300 -0.151 0.000 1.221 110 P CA -0.397 62.636 63.100 -0.113 0.000 0.788 110 P CB 0.176 31.791 31.700 -0.142 0.000 0.904 111 L N -2.168 118.948 121.223 -0.179 0.000 2.654 111 L HA 0.579 4.918 4.340 -0.000 0.000 0.257 111 L C -1.377 175.319 176.870 -0.291 0.000 1.093 111 L CA -1.233 53.481 54.840 -0.211 0.000 0.903 111 L CB 0.980 43.027 42.059 -0.020 0.000 1.520 111 L HN 0.101 nan 8.230 nan 0.000 0.402 112 Y N 0.931 121.128 120.300 -0.172 0.000 2.313 112 Y HA 0.701 5.251 4.550 -0.000 0.000 0.332 112 Y C 0.106 175.971 175.900 -0.059 0.000 1.071 112 Y CA -0.112 57.922 58.100 -0.111 0.000 1.169 112 Y CB 1.578 39.975 38.460 -0.105 0.000 1.192 112 Y HN 0.341 nan 8.280 nan 0.000 0.487 113 M N 3.838 123.491 119.600 0.089 0.000 2.327 113 M HA 0.459 4.939 4.480 -0.000 0.000 0.298 113 M C -0.987 175.326 176.300 0.022 0.000 1.065 113 M CA -0.913 54.401 55.300 0.024 0.000 0.916 113 M CB 2.541 35.132 32.600 -0.014 0.000 1.630 113 M HN 0.420 nan 8.290 nan 0.000 0.442 114 R N 3.225 123.718 120.500 -0.012 0.000 2.472 114 R HA 0.652 4.992 4.340 -0.000 0.000 0.294 114 R C -2.451 173.832 176.300 -0.029 0.000 1.243 114 R CA -0.223 55.875 56.100 -0.003 0.000 1.023 114 R CB 0.600 30.912 30.300 0.020 0.000 1.157 114 R HN 0.616 nan 8.270 nan 0.000 0.530 115 L N 2.423 123.629 121.223 -0.028 0.000 2.334 115 L HA 0.605 4.945 4.340 -0.000 0.000 0.276 115 L C -0.400 176.456 176.870 -0.024 0.000 1.014 115 L CA -0.193 54.629 54.840 -0.029 0.000 0.815 115 L CB 2.090 44.120 42.059 -0.047 0.000 1.268 115 L HN 0.617 nan 8.230 nan 0.000 0.428 116 E N 3.437 123.624 120.200 -0.021 0.000 2.331 116 E HA 0.329 4.679 4.350 -0.000 0.000 0.275 116 E C -2.415 174.159 176.600 -0.042 0.000 0.895 116 E CA -1.619 54.751 56.400 -0.051 0.000 0.753 116 E CB 2.336 31.987 29.700 -0.082 0.000 1.216 116 E HN 0.275 nan 8.360 nan 0.000 0.434 117 P HA 0.020 nan 4.420 nan 0.000 0.225 117 P C -0.067 177.221 177.300 -0.020 0.000 1.768 117 P CA 0.154 63.242 63.100 -0.020 0.000 0.943 117 P CB -0.282 31.418 31.700 0.001 0.000 1.936 118 V N -2.269 117.624 119.914 -0.035 0.000 3.285 118 V HA 0.800 4.919 4.120 -0.000 0.000 0.302 118 V C 1.677 177.765 176.094 -0.010 0.000 1.247 118 V CA -0.034 62.238 62.300 -0.047 0.000 1.035 118 V CB 0.294 32.031 31.823 -0.142 0.000 1.223 118 V HN 0.052 nan 8.190 nan 0.000 0.475 119 G N 0.091 108.864 108.800 -0.045 0.000 2.511 119 G HA2 0.346 4.305 3.960 -0.000 0.000 0.217 119 G HA3 0.346 4.305 3.960 -0.000 0.000 0.217 119 G C 0.522 175.238 174.900 -0.306 0.000 1.133 119 G CA 0.961 46.023 45.100 -0.064 0.000 0.792 119 G HN 1.587 nan 8.290 nan 0.000 0.539 120 S N -2.953 112.382 115.700 -0.610 0.000 2.578 120 S HA 0.601 5.071 4.470 -0.000 0.000 0.272 120 S C 0.605 174.788 174.600 -0.695 0.000 1.145 120 S CA 0.234 57.863 58.200 -0.952 0.000 0.835 120 S CB 1.197 64.218 63.200 -0.298 0.000 1.104 120 S HN 0.615 nan 8.310 nan 0.000 0.458 121 A N 1.501 124.078 122.820 -0.405 0.000 2.015 121 A HA 0.123 4.443 4.320 -0.000 0.000 0.219 121 A C 2.066 179.662 177.584 0.019 0.000 1.163 121 A CA 1.850 53.878 52.037 -0.015 0.000 0.646 121 A CB -1.234 17.874 19.000 0.181 0.000 0.806 121 A HN 0.914 nan 8.150 nan 0.000 0.448 122 S N 0.157 115.864 115.700 0.012 0.000 2.423 122 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 122 S C 2.239 176.897 174.600 0.096 0.000 1.014 122 S CA 1.261 59.505 58.200 0.074 0.000 0.965 122 S CB -0.224 63.003 63.200 0.044 0.000 0.785 122 S HN 0.664 nan 8.310 nan 0.000 0.495 123 S N 1.899 117.619 115.700 0.034 0.000 2.359 123 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 123 S C 1.783 176.464 174.600 0.135 0.000 1.035 123 S CA 1.188 59.437 58.200 0.082 0.000 1.018 123 S CB -0.441 62.763 63.200 0.008 0.000 0.876 123 S HN 0.468 nan 8.310 nan 0.000 0.448 124 I N 1.250 121.866 120.570 0.078 0.000 2.163 124 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 124 I C 2.224 178.444 176.117 0.171 0.000 1.085 124 I CA 1.001 62.355 61.300 0.090 0.000 1.347 124 I CB -0.728 37.298 38.000 0.044 0.000 1.044 124 I HN 0.147 nan 8.210 nan 0.000 0.408 125 V N 0.425 120.473 119.914 0.224 0.000 2.287 125 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 125 V C 2.370 178.747 176.094 0.472 0.000 1.053 125 V CA 2.106 64.624 62.300 0.364 0.000 1.027 125 V CB -0.928 31.138 31.823 0.404 0.000 0.646 125 V HN 0.391 nan 8.190 nan 0.000 0.447 126 Y N 1.351 121.809 120.300 0.264 0.000 2.069 126 Y HA -0.292 4.258 4.550 -0.000 0.000 0.278 126 Y C 2.738 178.777 175.900 0.232 0.000 1.175 126 Y CA 2.028 60.254 58.100 0.209 0.000 1.134 126 Y CB -0.445 38.047 38.460 0.055 0.000 0.965 126 Y HN 0.063 nan 8.280 nan 0.000 0.498 127 R N -0.624 119.878 120.500 0.004 0.000 2.120 127 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 127 R C 2.263 178.565 176.300 0.003 0.000 1.123 127 R CA 1.702 57.738 56.100 -0.106 0.000 0.975 127 R CB -0.272 30.028 30.300 0.000 0.000 0.866 127 R HN 0.455 nan 8.270 nan 0.000 0.446 128 M N -0.984 118.697 119.600 0.136 0.000 2.229 128 M HA -0.115 4.364 4.480 -0.000 0.000 0.264 128 M C 1.511 177.910 176.300 0.165 0.000 1.063 128 M CA 1.501 56.918 55.300 0.196 0.000 1.114 128 M CB -0.145 32.622 32.600 0.279 0.000 1.387 128 M HN 0.060 nan 8.290 nan 0.000 0.420 129 F N 0.934 120.893 119.950 0.016 0.000 2.134 129 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 129 F C 2.320 178.092 175.800 -0.047 0.000 1.097 129 F CA 1.482 59.478 58.000 -0.007 0.000 1.264 129 F CB -0.224 38.784 39.000 0.013 0.000 1.001 129 F HN 0.017 nan 8.300 nan 0.000 0.479 130 K N 0.070 120.482 120.400 0.020 0.000 2.057 130 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 130 K C 1.853 178.439 176.600 -0.024 0.000 1.050 130 K CA 1.606 57.860 56.287 -0.055 0.000 0.935 130 K CB -0.320 32.061 32.500 -0.197 0.000 0.715 130 K HN 0.271 nan 8.250 nan 0.000 0.439 131 E N 0.138 120.324 120.200 -0.024 0.000 2.097 131 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 131 E C 1.229 177.729 176.600 -0.168 0.000 1.000 131 E CA 1.370 57.716 56.400 -0.090 0.000 0.804 131 E CB -0.060 29.587 29.700 -0.089 0.000 0.740 131 E HN 0.429 nan 8.360 nan 0.000 0.454 132 H N -1.592 117.478 119.070 -0.000 0.000 2.517 132 H HA 0.231 4.787 4.556 -0.000 0.000 0.282 132 H C 0.742 176.061 175.328 -0.016 0.000 1.023 132 H CA 0.368 56.409 56.048 -0.011 0.000 1.169 132 H CB 0.917 30.648 29.762 -0.051 0.000 1.454 132 H HN 0.265 nan 8.280 nan 0.000 0.556 133 G N 0.898 109.741 108.800 0.072 0.000 2.249 133 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.273 133 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.273 133 G C -0.144 174.807 174.900 0.085 0.000 1.036 133 G CA 0.493 45.630 45.100 0.062 0.000 0.824 133 G HN 0.255 nan 8.290 nan 0.000 0.504 134 V N 0.584 120.574 119.914 0.127 0.000 2.407 134 V HA 0.709 4.829 4.120 -0.000 0.000 0.278 134 V C 1.012 177.285 176.094 0.299 0.000 1.037 134 V CA -0.487 61.914 62.300 0.169 0.000 0.900 134 V CB 1.283 33.149 31.823 0.071 0.000 0.983 134 V HN 1.040 nan 8.190 nan 0.000 0.459 135 A N 5.005 127.960 122.820 0.224 0.000 2.498 135 A HA 0.475 4.795 4.320 -0.000 0.000 0.239 135 A C -0.092 177.615 177.584 0.206 0.000 1.068 135 A CA -0.104 52.040 52.037 0.179 0.000 0.766 135 A CB 0.236 19.307 19.000 0.118 0.000 1.003 135 A HN 0.752 nan 8.150 nan 0.000 0.497 136 V N 5.162 125.092 119.914 0.026 0.000 2.333 136 V HA 0.272 4.392 4.120 -0.000 0.000 0.274 136 V C -2.108 173.886 176.094 -0.167 0.000 1.028 136 V CA -1.349 60.827 62.300 -0.206 0.000 0.851 136 V CB 0.805 32.421 31.823 -0.345 0.000 1.000 136 V HN 0.819 nan 8.190 nan 0.000 0.456 137 P HA 0.050 nan 4.420 nan 0.000 0.266 137 P C 0.954 178.137 177.300 -0.194 0.000 1.195 137 P CA -0.109 62.881 63.100 -0.184 0.000 0.768 137 P CB 0.730 32.260 31.700 -0.284 0.000 0.838 138 K N 3.400 123.724 120.400 -0.127 0.000 2.074 138 K HA -0.245 4.074 4.320 -0.000 0.000 0.209 138 K C 1.597 178.080 176.600 -0.195 0.000 1.048 138 K CA 1.715 57.930 56.287 -0.120 0.000 0.926 138 K CB -0.016 32.465 32.500 -0.033 0.000 0.713 138 K HN 0.544 nan 8.250 nan 0.000 0.444 139 E N 1.026 121.135 120.200 -0.152 0.000 2.152 139 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 139 E C 2.025 178.433 176.600 -0.320 0.000 0.983 139 E CA 1.091 57.376 56.400 -0.192 0.000 0.818 139 E CB -0.402 29.274 29.700 -0.040 0.000 0.758 139 E HN 0.511 nan 8.360 nan 0.000 0.467 140 I N 1.635 122.056 120.570 -0.250 0.000 2.286 140 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 140 I C 2.753 178.671 176.117 -0.331 0.000 1.104 140 I CA 0.954 62.123 61.300 -0.219 0.000 1.397 140 I CB -0.400 37.451 38.000 -0.248 0.000 1.072 140 I HN 0.119 nan 8.210 nan 0.000 0.417 141 A N 1.144 123.729 122.820 -0.393 0.000 1.892 141 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 141 A C 2.432 179.697 177.584 -0.532 0.000 1.188 141 A CA 2.158 53.942 52.037 -0.422 0.000 0.631 141 A CB -1.548 17.237 19.000 -0.358 0.000 0.822 141 A HN 0.469 nan 8.150 nan 0.000 0.447 142 G N -0.517 107.771 108.800 -0.852 0.000 2.446 142 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 142 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 142 G C 1.406 175.771 174.900 -0.892 0.000 1.168 142 G CA 1.278 45.417 45.100 -1.600 0.000 0.771 142 G HN 0.371 nan 8.290 nan 0.000 0.551 143 L N 0.103 120.973 121.223 -0.588 0.000 2.056 143 L HA 0.111 4.451 4.340 -0.000 0.000 0.207 143 L C 3.055 179.851 176.870 -0.125 0.000 1.078 143 L CA 1.313 56.009 54.840 -0.241 0.000 0.749 143 L CB -0.400 41.552 42.059 -0.179 0.000 0.901 143 L HN 0.230 nan 8.230 nan 0.000 0.433 144 M N -1.845 117.661 119.600 -0.156 0.000 2.123 144 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 144 M C 2.221 178.458 176.300 -0.105 0.000 1.069 144 M CA 1.334 56.579 55.300 -0.091 0.000 1.133 144 M CB -0.508 32.031 32.600 -0.102 0.000 1.356 144 M HN 0.243 nan 8.290 nan 0.000 0.415 145 L N 0.259 121.375 121.223 -0.179 0.000 2.043 145 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 145 L C 2.334 179.210 176.870 0.010 0.000 1.075 145 L CA 1.960 56.731 54.840 -0.115 0.000 0.752 145 L CB -0.739 41.229 42.059 -0.150 0.000 0.891 145 L HN 0.145 nan 8.230 nan 0.000 0.432 146 S N -0.190 115.544 115.700 0.057 0.000 2.383 146 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 146 S C 1.906 176.556 174.600 0.085 0.000 1.026 146 S CA 0.919 59.218 58.200 0.164 0.000 0.981 146 S CB -0.960 62.388 63.200 0.247 0.000 0.818 146 S HN 0.726 nan 8.310 nan 0.000 0.472 147 G N 2.001 110.830 108.800 0.048 0.000 2.446 147 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 147 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 147 G C 1.402 176.318 174.900 0.026 0.000 1.168 147 G CA 1.095 46.223 45.100 0.047 0.000 0.771 147 G HN 0.440 nan 8.290 nan 0.000 0.551 148 L N 0.777 122.000 121.223 0.000 0.000 2.017 148 L HA 0.081 4.421 4.340 -0.000 0.000 0.208 148 L C 2.679 179.551 176.870 0.004 0.000 1.073 148 L CA 1.380 56.211 54.840 -0.015 0.000 0.745 148 L CB -0.458 41.584 42.059 -0.028 0.000 0.894 148 L HN 0.291 nan 8.230 nan 0.000 0.432 149 I N -1.086 119.496 120.570 0.020 0.000 2.226 149 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 149 I C 2.694 178.816 176.117 0.008 0.000 1.100 149 I CA 1.483 62.792 61.300 0.015 0.000 1.374 149 I CB -0.579 37.436 38.000 0.025 0.000 1.057 149 I HN 0.402 nan 8.210 nan 0.000 0.413 150 S N 0.710 116.424 115.700 0.023 0.000 2.356 150 S HA -0.239 4.231 4.470 -0.000 0.000 0.223 150 S C 1.767 176.395 174.600 0.046 0.000 1.032 150 S CA 1.963 60.181 58.200 0.029 0.000 1.005 150 S CB -0.274 62.959 63.200 0.054 0.000 0.867 150 S HN 0.355 nan 8.310 nan 0.000 0.449 151 D N 0.322 120.759 120.400 0.061 0.000 2.178 151 D HA -0.019 4.621 4.640 -0.000 0.000 0.202 151 D C 1.900 178.238 176.300 0.063 0.000 0.974 151 D CA 1.706 55.760 54.000 0.090 0.000 0.841 151 D CB -0.273 40.589 40.800 0.103 0.000 0.953 151 D HN 0.692 nan 8.370 nan 0.000 0.478 152 T N -2.338 112.235 114.554 0.033 0.000 3.092 152 T HA 0.207 4.557 4.350 -0.000 0.000 0.258 152 T C 0.930 175.636 174.700 0.011 0.000 1.031 152 T CA -0.373 61.741 62.100 0.023 0.000 0.925 152 T CB -0.239 68.638 68.868 0.016 0.000 1.036 152 T HN 0.118 nan 8.240 nan 0.000 0.544 153 L N 1.508 122.734 121.223 0.005 0.000 3.823 153 L HA -0.164 4.176 4.340 -0.000 0.000 0.525 153 L C 0.497 177.358 176.870 -0.015 0.000 1.247 153 L CA 0.071 54.904 54.840 -0.011 0.000 0.776 153 L CB -1.652 40.400 42.059 -0.012 0.000 1.443 153 L HN 0.554 nan 8.230 nan 0.000 0.831 154 L N 1.253 122.466 121.223 -0.015 0.000 3.597 154 L HA -0.296 4.044 4.340 -0.000 0.000 0.440 154 L C 0.923 177.791 176.870 -0.003 0.000 1.277 154 L CA 0.654 55.486 54.840 -0.012 0.000 0.852 154 L CB -0.280 41.764 42.059 -0.025 0.000 1.708 154 L HN 0.641 nan 8.230 nan 0.000 0.885 155 L N -2.024 119.200 121.223 0.002 0.000 4.560 155 L HA -0.301 4.039 4.340 -0.000 0.000 0.415 155 L C 1.720 178.592 176.870 0.004 0.000 1.123 155 L CA 1.653 56.496 54.840 0.006 0.000 0.991 155 L CB -1.818 40.246 42.059 0.008 0.000 2.127 155 L HN 0.555 nan 8.230 nan 0.000 0.765 156 K N -0.412 119.989 120.400 0.001 0.000 2.284 156 K HA 0.173 4.493 4.320 -0.000 0.000 0.198 156 K C 1.155 177.754 176.600 -0.001 0.000 1.048 156 K CA 0.507 56.793 56.287 -0.002 0.000 0.987 156 K CB 0.500 32.996 32.500 -0.006 0.000 0.800 156 K HN 0.329 nan 8.250 nan 0.000 0.486 157 S N 2.420 118.122 115.700 0.003 0.000 2.568 157 S HA 0.056 4.526 4.470 -0.000 0.000 0.282 157 S C -1.651 172.954 174.600 0.009 0.000 1.338 157 S CA -1.123 57.080 58.200 0.006 0.000 1.045 157 S CB 0.760 63.970 63.200 0.016 0.000 0.873 157 S HN -0.002 nan 8.310 nan 0.000 0.516 158 P HA 0.016 nan 4.420 nan 0.000 0.242 158 P C 1.001 178.314 177.300 0.022 0.000 1.197 158 P CA 0.702 63.806 63.100 0.008 0.000 0.765 158 P CB -0.551 31.150 31.700 0.002 0.000 0.936 159 T N -4.492 110.081 114.554 0.031 0.000 3.118 159 T HA 0.016 4.366 4.350 -0.000 0.000 0.260 159 T C 0.817 175.556 174.700 0.064 0.000 1.139 159 T CA 0.196 62.327 62.100 0.051 0.000 1.085 159 T CB -1.321 67.584 68.868 0.061 0.000 0.934 159 T HN -0.034 nan 8.240 nan 0.000 0.518 160 T N 3.243 117.825 114.554 0.048 0.000 2.817 160 T HA 0.069 4.419 4.350 -0.000 0.000 0.295 160 T C -0.187 174.558 174.700 0.074 0.000 0.958 160 T CA -0.207 61.925 62.100 0.053 0.000 1.157 160 T CB 0.110 68.995 68.868 0.027 0.000 0.898 160 T HN 0.393 nan 8.240 nan 0.000 0.536 161 H N 4.295 123.368 119.070 0.005 0.000 2.482 161 H HA 0.194 4.750 4.556 -0.000 0.000 0.344 161 H C -1.826 173.509 175.328 0.011 0.000 1.151 161 H CA -2.395 53.658 56.048 0.008 0.000 1.300 161 H CB 1.796 31.564 29.762 0.010 0.000 1.494 161 H HN 0.280 nan 8.280 nan 0.000 0.542 162 P HA -0.189 nan 4.420 nan 0.000 0.217 162 P C 1.453 178.793 177.300 0.067 0.000 1.151 162 P CA 2.634 65.672 63.100 -0.104 0.000 0.849 162 P CB -0.021 31.558 31.700 -0.201 0.000 0.787 163 T N -3.700 111.013 114.554 0.266 0.000 2.833 163 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 163 T C 1.466 176.259 174.700 0.155 0.000 1.054 163 T CA 1.408 63.642 62.100 0.223 0.000 1.135 163 T CB -1.035 67.975 68.868 0.237 0.000 0.869 163 T HN 0.065 nan 8.240 nan 0.000 0.466 164 D N 1.810 122.302 120.400 0.153 0.000 2.097 164 D HA -0.062 4.578 4.640 -0.000 0.000 0.195 164 D C 2.190 178.528 176.300 0.062 0.000 0.989 164 D CA 1.151 55.205 54.000 0.091 0.000 0.827 164 D CB -0.181 40.664 40.800 0.074 0.000 0.966 164 D HN 0.509 nan 8.370 nan 0.000 0.456 165 K N 0.551 120.983 120.400 0.054 0.000 2.147 165 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 165 K C 2.228 178.851 176.600 0.039 0.000 1.049 165 K CA 0.523 56.830 56.287 0.034 0.000 0.936 165 K CB 0.026 32.538 32.500 0.019 0.000 0.722 165 K HN 0.021 nan 8.250 nan 0.000 0.446 166 V N 2.291 122.239 119.914 0.056 0.000 2.307 166 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 166 V C 2.244 178.386 176.094 0.079 0.000 1.045 166 V CA 1.854 64.192 62.300 0.064 0.000 1.024 166 V CB -0.560 31.307 31.823 0.074 0.000 0.651 166 V HN 0.380 nan 8.190 nan 0.000 0.449 167 I N -0.703 119.929 120.570 0.102 0.000 2.761 167 I HA 0.075 4.245 4.170 -0.000 0.000 0.261 167 I C 2.420 178.529 176.117 -0.013 0.000 1.198 167 I CA 1.303 62.678 61.300 0.125 0.000 1.482 167 I CB -0.695 37.455 38.000 0.250 0.000 1.100 167 I HN 0.113 nan 8.210 nan 0.000 0.445 168 A N 2.470 125.284 122.820 -0.010 0.000 1.892 168 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 168 A C 0.336 177.893 177.584 -0.046 0.000 1.188 168 A CA 2.077 54.090 52.037 -0.040 0.000 0.631 168 A CB -2.041 16.954 19.000 -0.009 0.000 0.822 168 A HN 0.414 nan 8.150 nan 0.000 0.447 169 P HA -0.090 nan 4.420 nan 0.000 0.219 169 P C 1.063 178.348 177.300 -0.025 0.000 1.150 169 P CA 1.299 64.391 63.100 -0.012 0.000 0.814 169 P CB -0.074 31.631 31.700 0.008 0.000 0.787 170 E N -0.374 119.815 120.200 -0.019 0.000 2.077 170 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 170 E C 2.016 178.542 176.600 -0.124 0.000 0.989 170 E CA 0.882 57.274 56.400 -0.013 0.000 0.800 170 E CB -0.680 29.078 29.700 0.096 0.000 0.746 170 E HN 0.242 nan 8.360 nan 0.000 0.452 171 L N 0.687 121.753 121.223 -0.262 0.000 2.017 171 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 171 L C 2.635 179.380 176.870 -0.209 0.000 1.073 171 L CA 0.959 55.580 54.840 -0.366 0.000 0.745 171 L CB -0.489 41.298 42.059 -0.453 0.000 0.894 171 L HN 0.156 nan 8.230 nan 0.000 0.432 172 A N -0.180 122.566 122.820 -0.122 0.000 1.892 172 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 172 A C 2.218 179.774 177.584 -0.047 0.000 1.188 172 A CA 2.183 54.182 52.037 -0.062 0.000 0.631 172 A CB -0.633 18.358 19.000 -0.015 0.000 0.822 172 A HN 0.498 nan 8.150 nan 0.000 0.447 173 E N -0.814 119.361 120.200 -0.043 0.000 2.038 173 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 173 E C 1.828 178.406 176.600 -0.036 0.000 1.000 173 E CA 1.371 57.757 56.400 -0.024 0.000 0.803 173 E CB -0.183 29.510 29.700 -0.013 0.000 0.750 173 E HN 0.376 nan 8.360 nan 0.000 0.448 174 L N 0.579 121.761 121.223 -0.069 0.000 2.083 174 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 174 L C 2.303 179.116 176.870 -0.096 0.000 1.083 174 L CA 1.919 56.709 54.840 -0.083 0.000 0.752 174 L CB -0.938 41.046 42.059 -0.125 0.000 0.899 174 L HN 0.212 nan 8.230 nan 0.000 0.433 175 A N -1.155 121.595 122.820 -0.117 0.000 2.167 175 A HA 0.302 4.622 4.320 -0.000 0.000 0.214 175 A C 1.727 179.356 177.584 0.076 0.000 1.151 175 A CA 0.776 52.764 52.037 -0.083 0.000 0.735 175 A CB -0.744 18.147 19.000 -0.181 0.000 0.802 175 A HN 0.533 nan 8.150 nan 0.000 0.467 176 G N -0.748 108.071 108.800 0.032 0.000 2.246 176 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.273 176 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.273 176 G C 0.237 175.178 174.900 0.070 0.000 1.055 176 G CA 0.812 45.941 45.100 0.049 0.000 0.851 176 G HN 1.811 nan 8.290 nan 0.000 0.500 177 V N -3.344 116.602 119.914 0.053 0.000 3.074 177 V HA 0.775 4.895 4.120 -0.000 0.000 0.314 177 V C 0.342 176.472 176.094 0.061 0.000 1.117 177 V CA -1.425 60.912 62.300 0.061 0.000 1.014 177 V CB 2.095 33.909 31.823 -0.015 0.000 1.057 177 V HN 0.339 nan 8.190 nan 0.000 0.438 178 N N 1.284 120.036 118.700 0.086 0.000 2.458 178 N HA 0.109 4.849 4.740 -0.000 0.000 0.270 178 N C 0.618 176.188 175.510 0.101 0.000 1.102 178 N CA -0.409 52.687 53.050 0.077 0.000 0.967 178 N CB 1.544 40.074 38.487 0.071 0.000 1.078 178 N HN 0.857 nan 8.380 nan 0.000 0.471 179 L N 4.620 125.887 121.223 0.073 0.000 1.989 179 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 179 L C 2.004 178.919 176.870 0.074 0.000 1.071 179 L CA 1.901 56.789 54.840 0.080 0.000 0.749 179 L CB -0.557 41.528 42.059 0.043 0.000 0.890 179 L HN 0.632 nan 8.230 nan 0.000 0.431 180 E N -0.539 119.687 120.200 0.044 0.000 2.107 180 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 180 E C 2.039 178.644 176.600 0.009 0.000 0.982 180 E CA 1.226 57.637 56.400 0.018 0.000 0.809 180 E CB -0.069 29.639 29.700 0.012 0.000 0.756 180 E HN 0.709 nan 8.360 nan 0.000 0.459 181 E N 0.162 120.383 120.200 0.035 0.000 2.028 181 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 181 E C 2.136 178.750 176.600 0.024 0.000 0.988 181 E CA 0.765 57.185 56.400 0.034 0.000 0.799 181 E CB -0.262 29.475 29.700 0.062 0.000 0.755 181 E HN 0.188 nan 8.360 nan 0.000 0.447 182 Y N 0.919 121.197 120.300 -0.037 0.000 2.145 182 Y HA -0.068 4.482 4.550 -0.000 0.000 0.286 182 Y C 2.118 177.967 175.900 -0.084 0.000 1.145 182 Y CA 2.101 60.147 58.100 -0.091 0.000 1.148 182 Y CB -0.856 37.533 38.460 -0.119 0.000 0.981 182 Y HN 0.126 nan 8.280 nan 0.000 0.507 183 G N 0.646 109.338 108.800 -0.180 0.000 2.476 183 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 183 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 183 G C 1.623 176.357 174.900 -0.277 0.000 1.164 183 G CA 1.202 46.162 45.100 -0.233 0.000 0.768 183 G HN 0.461 nan 8.290 nan 0.000 0.560 184 L N 1.401 122.508 121.223 -0.193 0.000 2.046 184 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 184 L C 3.113 179.824 176.870 -0.265 0.000 1.077 184 L CA 2.188 56.920 54.840 -0.178 0.000 0.747 184 L CB -0.820 41.174 42.059 -0.107 0.000 0.896 184 L HN 0.257 nan 8.230 nan 0.000 0.432 185 A N 0.055 122.686 122.820 -0.314 0.000 1.883 185 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 185 A C 2.303 179.399 177.584 -0.813 0.000 1.186 185 A CA 2.558 54.349 52.037 -0.411 0.000 0.624 185 A CB -0.737 18.134 19.000 -0.214 0.000 0.822 185 A HN 0.690 nan 8.150 nan 0.000 0.444 186 M N -1.378 117.687 119.600 -0.891 0.000 2.254 186 M HA 0.119 4.599 4.480 -0.000 0.000 0.265 186 M C 1.804 177.777 176.300 -0.545 0.000 1.066 186 M CA 1.544 56.290 55.300 -0.923 0.000 1.123 186 M CB -0.509 31.721 32.600 -0.618 0.000 1.388 186 M HN 0.204 nan 8.290 nan 0.000 0.425 187 L N 0.516 121.505 121.223 -0.391 0.000 2.056 187 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 187 L C 2.683 179.418 176.870 -0.225 0.000 1.078 187 L CA 1.285 55.983 54.840 -0.237 0.000 0.749 187 L CB -0.694 41.263 42.059 -0.171 0.000 0.901 187 L HN 0.368 nan 8.230 nan 0.000 0.433 188 K N 0.242 120.480 120.400 -0.270 0.000 2.074 188 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 188 K C 2.144 178.605 176.600 -0.232 0.000 1.048 188 K CA 1.494 57.647 56.287 -0.224 0.000 0.926 188 K CB -0.232 32.133 32.500 -0.225 0.000 0.713 188 K HN 0.299 nan 8.250 nan 0.000 0.444 189 A N 0.632 123.230 122.820 -0.370 0.000 2.070 189 A HA -0.075 4.244 4.320 -0.000 0.000 0.220 189 A C 1.952 179.458 177.584 -0.130 0.000 1.159 189 A CA 1.708 53.573 52.037 -0.286 0.000 0.656 189 A CB -0.444 18.253 19.000 -0.506 0.000 0.800 189 A HN 0.414 nan 8.150 nan 0.000 0.453 190 G N -0.889 107.837 108.800 -0.124 0.000 3.371 190 G HA2 0.247 4.207 3.960 -0.000 0.000 0.248 190 G HA3 0.247 4.207 3.960 -0.000 0.000 0.248 190 G C 0.915 175.788 174.900 -0.045 0.000 1.161 190 G CA 0.980 46.047 45.100 -0.055 0.000 0.796 190 G HN 0.597 nan 8.290 nan 0.000 0.539 191 T N -2.914 111.604 114.554 -0.059 0.000 3.092 191 T HA 0.159 4.509 4.350 -0.000 0.000 0.258 191 T C 0.418 175.099 174.700 -0.031 0.000 1.031 191 T CA -0.584 61.490 62.100 -0.043 0.000 0.925 191 T CB 0.104 68.940 68.868 -0.053 0.000 1.036 191 T HN -0.002 nan 8.240 nan 0.000 0.544 192 N N 2.176 120.861 118.700 -0.026 0.000 2.719 192 N HA 0.258 4.998 4.740 -0.000 0.000 0.243 192 N C -0.203 175.304 175.510 -0.005 0.000 1.104 192 N CA -0.294 52.747 53.050 -0.015 0.000 0.981 192 N CB 1.336 39.816 38.487 -0.011 0.000 1.290 192 N HN 0.148 nan 8.380 nan 0.000 0.513 193 L N 1.019 122.239 121.223 -0.006 0.000 2.640 193 L HA 0.244 4.584 4.340 -0.000 0.000 0.230 193 L C 2.088 178.957 176.870 -0.001 0.000 1.123 193 L CA 0.258 55.097 54.840 -0.001 0.000 0.900 193 L CB -0.692 41.366 42.059 -0.001 0.000 1.146 193 L HN 0.394 nan 8.230 nan 0.000 0.484 194 A N -0.233 122.585 122.820 -0.003 0.000 1.940 194 A HA -0.213 4.106 4.320 -0.000 0.000 0.219 194 A C 2.401 179.985 177.584 -0.001 0.000 1.176 194 A CA 1.959 53.993 52.037 -0.004 0.000 0.631 194 A CB -0.603 18.393 19.000 -0.005 0.000 0.814 194 A HN 0.492 nan 8.150 nan 0.000 0.446 195 S N -0.887 114.814 115.700 0.002 0.000 2.561 195 S HA 0.096 4.565 4.470 -0.000 0.000 0.225 195 S C 0.630 175.234 174.600 0.007 0.000 0.977 195 S CA 0.144 58.347 58.200 0.005 0.000 0.926 195 S CB -0.209 62.995 63.200 0.007 0.000 0.769 195 S HN 0.489 nan 8.310 nan 0.000 0.533 196 K N 2.625 123.030 120.400 0.007 0.000 2.143 196 K HA 0.392 4.712 4.320 -0.000 0.000 0.272 196 K C 0.379 176.983 176.600 0.007 0.000 1.001 196 K CA -0.275 56.018 56.287 0.010 0.000 0.915 196 K CB 1.373 33.881 32.500 0.014 0.000 1.047 196 K HN 0.394 nan 8.250 nan 0.000 0.458 197 S N 1.127 116.832 115.700 0.008 0.000 2.589 197 S HA 0.106 4.576 4.470 -0.000 0.000 0.265 197 S C 1.233 175.835 174.600 0.004 0.000 1.342 197 S CA -0.094 58.109 58.200 0.004 0.000 1.005 197 S CB 1.314 64.517 63.200 0.006 0.000 0.909 197 S HN 0.674 nan 8.310 nan 0.000 0.555 198 A N 0.957 123.775 122.820 -0.004 0.000 1.972 198 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 198 A C 2.005 179.586 177.584 -0.005 0.000 1.169 198 A CA 1.627 53.657 52.037 -0.011 0.000 0.635 198 A CB -1.095 17.889 19.000 -0.026 0.000 0.810 198 A HN 0.906 nan 8.150 nan 0.000 0.446 199 E N 0.187 120.388 120.200 0.003 0.000 2.077 199 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 199 E C 1.955 178.578 176.600 0.038 0.000 0.989 199 E CA 1.584 57.995 56.400 0.018 0.000 0.800 199 E CB -0.209 29.503 29.700 0.019 0.000 0.746 199 E HN 0.755 nan 8.360 nan 0.000 0.452 200 E N -0.091 120.128 120.200 0.032 0.000 2.047 200 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 200 E C 1.963 178.591 176.600 0.047 0.000 0.987 200 E CA 0.597 57.020 56.400 0.038 0.000 0.799 200 E CB -0.104 29.613 29.700 0.028 0.000 0.752 200 E HN 0.068 nan 8.360 nan 0.000 0.449 201 L N 1.261 122.506 121.223 0.037 0.000 1.990 201 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 201 L C 2.323 179.235 176.870 0.071 0.000 1.072 201 L CA 1.670 56.534 54.840 0.041 0.000 0.755 201 L CB -0.572 41.500 42.059 0.021 0.000 0.889 201 L HN 0.263 nan 8.230 nan 0.000 0.432 202 I N -4.188 116.433 120.570 0.084 0.000 3.334 202 I HA -0.019 4.151 4.170 -0.000 0.000 0.282 202 I C 1.060 177.321 176.117 0.240 0.000 1.313 202 I CA 1.173 62.582 61.300 0.181 0.000 1.396 202 I CB -0.382 37.683 38.000 0.108 0.000 1.054 202 I HN 0.188 nan 8.210 nan 0.000 0.495 203 D N 0.170 120.657 120.400 0.145 0.000 2.500 203 D HA 0.242 4.882 4.640 -0.000 0.000 0.217 203 D C 1.804 178.151 176.300 0.079 0.000 1.159 203 D CA 0.006 54.078 54.000 0.120 0.000 0.828 203 D CB 0.227 41.093 40.800 0.110 0.000 1.039 203 D HN 0.306 nan 8.370 nan 0.000 0.512 204 I N 0.046 120.660 120.570 0.073 0.000 2.163 204 I HA -0.149 4.021 4.170 -0.000 0.000 0.243 204 I C 0.429 176.577 176.117 0.053 0.000 1.085 204 I CA 1.203 62.538 61.300 0.058 0.000 1.347 204 I CB 0.196 38.228 38.000 0.053 0.000 1.044 204 I HN 0.045 nan 8.210 nan 0.000 0.408 205 D N 0.503 120.934 120.400 0.051 0.000 2.381 205 D HA 0.505 5.145 4.640 -0.000 0.000 0.245 205 D C -1.158 175.154 176.300 0.021 0.000 1.297 205 D CA -0.024 53.997 54.000 0.035 0.000 0.931 205 D CB 0.882 41.707 40.800 0.042 0.000 1.334 205 D HN 0.153 nan 8.370 nan 0.000 0.535 206 A N 2.666 125.484 122.820 -0.003 0.000 2.449 206 A HA 0.835 5.155 4.320 -0.000 0.000 0.302 206 A C -0.697 176.826 177.584 -0.102 0.000 1.048 206 A CA -0.718 51.291 52.037 -0.047 0.000 0.708 206 A CB 1.502 20.484 19.000 -0.029 0.000 1.274 206 A HN 0.263 nan 8.150 nan 0.000 0.410 207 K N 0.338 120.645 120.400 -0.155 0.000 2.482 207 K HA 0.705 5.025 4.320 -0.000 0.000 0.257 207 K C -1.143 175.181 176.600 -0.461 0.000 0.969 207 K CA -0.694 55.401 56.287 -0.320 0.000 0.842 207 K CB 2.476 34.712 32.500 -0.441 0.000 1.359 207 K HN 0.578 nan 8.250 nan 0.000 0.441 208 T N 1.447 115.657 114.554 -0.574 0.000 2.824 208 T HA 0.572 4.922 4.350 -0.000 0.000 0.280 208 T C -1.080 173.223 174.700 -0.662 0.000 0.995 208 T CA -0.447 61.376 62.100 -0.461 0.000 1.009 208 T CB 0.196 68.944 68.868 -0.200 0.000 0.955 208 T HN 0.234 nan 8.240 nan 0.000 0.452 209 F N 1.323 121.182 119.950 -0.152 0.000 2.529 209 F HA 0.407 4.934 4.527 -0.000 0.000 0.320 209 F C 0.473 176.207 175.800 -0.110 0.000 1.118 209 F CA -1.146 56.777 58.000 -0.129 0.000 0.915 209 F CB 1.733 40.634 39.000 -0.166 0.000 1.161 209 F HN 0.464 nan 8.300 nan 0.000 0.445 210 E N 4.326 124.565 120.200 0.065 0.000 2.089 210 E HA 0.436 4.786 4.350 -0.000 0.000 0.284 210 E C -1.437 175.183 176.600 0.032 0.000 1.023 210 E CA -0.222 56.203 56.400 0.043 0.000 0.819 210 E CB 0.466 30.187 29.700 0.034 0.000 1.076 210 E HN 0.572 nan 8.360 nan 0.000 0.396 211 L N 5.268 126.496 121.223 0.008 0.000 2.318 211 L HA 0.329 4.669 4.340 -0.000 0.000 0.277 211 L C 0.092 177.042 176.870 0.134 0.000 1.008 211 L CA -0.989 53.841 54.840 -0.017 0.000 0.846 211 L CB 0.943 42.798 42.059 -0.339 0.000 1.220 211 L HN 0.663 nan 8.230 nan 0.000 0.423 212 N N 3.035 121.801 118.700 0.109 0.000 2.707 212 N HA -0.224 4.516 4.740 -0.000 0.000 0.253 212 N C 0.985 176.561 175.510 0.111 0.000 0.998 212 N CA 1.277 54.394 53.050 0.112 0.000 0.751 212 N CB -0.550 38.024 38.487 0.145 0.000 0.920 212 N HN 1.070 nan 8.380 nan 0.000 0.539 213 G N -1.285 107.569 108.800 0.089 0.000 2.199 213 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 213 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 213 G C -0.110 174.851 174.900 0.102 0.000 0.982 213 G CA 0.296 45.445 45.100 0.081 0.000 0.632 213 G HN 0.607 nan 8.290 nan 0.000 0.529 214 N N 0.961 119.747 118.700 0.144 0.000 2.419 214 N HA 0.264 5.004 4.740 -0.000 0.000 0.277 214 N C -0.640 174.948 175.510 0.131 0.000 1.006 214 N CA -0.374 52.780 53.050 0.173 0.000 0.923 214 N CB 0.688 39.362 38.487 0.312 0.000 1.140 214 N HN 0.379 nan 8.380 nan 0.000 0.488 215 N N 0.837 119.618 118.700 0.137 0.000 2.399 215 N HA 0.129 4.869 4.740 -0.000 0.000 0.259 215 N C -0.730 174.851 175.510 0.118 0.000 1.160 215 N CA -0.161 52.969 53.050 0.134 0.000 0.946 215 N CB 0.877 39.481 38.487 0.195 0.000 1.156 215 N HN 0.193 nan 8.380 nan 0.000 0.489 216 V N 2.679 122.596 119.914 0.005 0.000 2.370 216 V HA 0.318 4.438 4.120 -0.000 0.000 0.283 216 V C 0.292 176.252 176.094 -0.225 0.000 1.023 216 V CA -0.702 61.549 62.300 -0.081 0.000 0.857 216 V CB 1.190 32.916 31.823 -0.160 0.000 0.985 216 V HN 0.552 nan 8.190 nan 0.000 0.443 217 R N 4.166 124.352 120.500 -0.524 0.000 2.254 217 R HA 0.597 4.937 4.340 -0.000 0.000 0.318 217 R C -1.186 174.696 176.300 -0.696 0.000 1.031 217 R CA -0.159 55.432 56.100 -0.848 0.000 0.905 217 R CB 1.173 30.500 30.300 -1.621 0.000 1.050 217 R HN 0.506 nan 8.270 nan 0.000 0.456 218 V N 4.239 123.928 119.914 -0.375 0.000 2.376 218 V HA 0.701 4.821 4.120 -0.000 0.000 0.287 218 V C -0.214 175.780 176.094 -0.166 0.000 1.015 218 V CA -0.847 61.321 62.300 -0.220 0.000 0.834 218 V CB 1.287 33.090 31.823 -0.033 0.000 1.001 218 V HN 0.931 nan 8.190 nan 0.000 0.428 219 A N 4.275 126.993 122.820 -0.171 0.000 2.320 219 A HA 0.867 5.187 4.320 -0.000 0.000 0.334 219 A C -0.543 177.067 177.584 0.043 0.000 1.147 219 A CA -0.600 51.430 52.037 -0.012 0.000 0.820 219 A CB 1.690 20.768 19.000 0.130 0.000 1.218 219 A HN 0.779 nan 8.150 nan 0.000 0.482 220 Q N 0.226 120.053 119.800 0.046 0.000 2.372 220 Q HA 0.638 4.978 4.340 -0.000 0.000 0.273 220 Q C -1.509 174.516 176.000 0.043 0.000 1.078 220 Q CA -0.737 55.089 55.803 0.039 0.000 0.806 220 Q CB 2.234 30.986 28.738 0.024 0.000 1.332 220 Q HN 1.009 nan 8.270 nan 0.000 0.435 221 V N 0.502 120.436 119.914 0.034 0.000 2.789 221 V HA 0.656 4.776 4.120 -0.000 0.000 0.311 221 V C -1.000 175.100 176.094 0.009 0.000 1.073 221 V CA -1.073 61.242 62.300 0.025 0.000 0.921 221 V CB 1.988 33.827 31.823 0.027 0.000 1.009 221 V HN 0.724 nan 8.190 nan 0.000 0.426 222 N N 1.688 120.390 118.700 0.003 0.000 2.498 222 N HA 0.741 5.481 4.740 -0.000 0.000 0.287 222 N C -0.273 175.228 175.510 -0.015 0.000 1.097 222 N CA -0.022 53.023 53.050 -0.010 0.000 0.973 222 N CB 1.750 40.227 38.487 -0.017 0.000 1.153 222 N HN 1.056 nan 8.380 nan 0.000 0.472 223 T N -1.271 113.272 114.554 -0.019 0.000 2.868 223 T HA 0.332 4.682 4.350 -0.000 0.000 0.306 223 T C 0.610 175.295 174.700 -0.024 0.000 1.224 223 T CA -0.738 61.349 62.100 -0.021 0.000 1.012 223 T CB 0.688 69.548 68.868 -0.013 0.000 1.221 223 T HN 0.149 nan 8.240 nan 0.000 0.499 224 V N -0.210 119.687 119.914 -0.028 0.000 3.608 224 V HA 0.473 4.593 4.120 -0.000 0.000 0.269 224 V C 0.228 176.313 176.094 -0.015 0.000 1.245 224 V CA 0.583 62.868 62.300 -0.026 0.000 1.138 224 V CB -0.183 31.619 31.823 -0.036 0.000 0.841 224 V HN 0.747 nan 8.190 nan 0.000 0.451 225 D N -0.726 119.667 120.400 -0.012 0.000 2.354 225 D HA 0.360 5.000 4.640 -0.000 0.000 0.230 225 D C 0.669 176.964 176.300 -0.007 0.000 1.361 225 D CA -0.470 53.526 54.000 -0.008 0.000 0.992 225 D CB 0.928 41.720 40.800 -0.014 0.000 1.409 225 D HN 0.070 nan 8.370 nan 0.000 0.573 226 I N 1.968 122.541 120.570 0.005 0.000 2.194 226 I HA -0.288 3.882 4.170 -0.000 0.000 0.246 226 I C 2.396 178.498 176.117 -0.026 0.000 1.093 226 I CA 1.604 62.905 61.300 0.001 0.000 1.355 226 I CB -0.041 37.984 38.000 0.041 0.000 1.046 226 I HN 0.482 nan 8.210 nan 0.000 0.413 227 A N 0.087 122.893 122.820 -0.023 0.000 1.933 227 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 227 A C 2.348 179.908 177.584 -0.039 0.000 1.175 227 A CA 1.949 53.964 52.037 -0.036 0.000 0.628 227 A CB -0.673 18.311 19.000 -0.025 0.000 0.814 227 A HN 0.551 nan 8.150 nan 0.000 0.444 228 E N 0.045 120.228 120.200 -0.030 0.000 2.118 228 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 228 E C 1.825 178.405 176.600 -0.034 0.000 0.992 228 E CA 1.679 58.062 56.400 -0.028 0.000 0.804 228 E CB -0.136 29.551 29.700 -0.022 0.000 0.741 228 E HN 0.365 nan 8.360 nan 0.000 0.458 229 V N 1.333 121.224 119.914 -0.038 0.000 2.379 229 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 229 V C 2.477 178.532 176.094 -0.066 0.000 1.044 229 V CA 1.307 63.581 62.300 -0.043 0.000 1.036 229 V CB -0.392 31.409 31.823 -0.037 0.000 0.664 229 V HN 0.319 nan 8.190 nan 0.000 0.453 230 L N -0.257 120.909 121.223 -0.094 0.000 2.362 230 L HA -0.126 4.214 4.340 -0.000 0.000 0.219 230 L C 2.262 179.072 176.870 -0.099 0.000 1.134 230 L CA 1.115 55.867 54.840 -0.146 0.000 0.807 230 L CB -0.505 41.411 42.059 -0.239 0.000 0.927 230 L HN 0.390 nan 8.230 nan 0.000 0.447 231 E N 0.092 120.253 120.200 -0.065 0.000 2.482 231 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 231 E C 1.162 177.739 176.600 -0.038 0.000 1.047 231 E CA 0.286 56.660 56.400 -0.044 0.000 0.869 231 E CB 0.215 29.895 29.700 -0.033 0.000 0.836 231 E HN 0.411 nan 8.360 nan 0.000 0.520 232 R N 0.155 120.630 120.500 -0.042 0.000 2.609 232 R HA 0.102 4.442 4.340 -0.000 0.000 0.326 232 R C 1.456 177.731 176.300 -0.041 0.000 1.090 232 R CA -0.085 55.994 56.100 -0.036 0.000 1.072 232 R CB 0.199 30.481 30.300 -0.031 0.000 1.330 232 R HN 0.136 nan 8.270 nan 0.000 0.572 233 Q N 1.427 121.197 119.800 -0.049 0.000 2.084 233 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 233 Q C 1.995 177.973 176.000 -0.037 0.000 0.978 233 Q CA 1.765 57.536 55.803 -0.052 0.000 0.844 233 Q CB 0.013 28.715 28.738 -0.060 0.000 0.898 233 Q HN 0.433 nan 8.270 nan 0.000 0.426 234 A N 1.637 124.440 122.820 -0.027 0.000 1.869 234 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 234 A C 1.842 179.410 177.584 -0.027 0.000 1.203 234 A CA 2.158 54.182 52.037 -0.021 0.000 0.638 234 A CB -0.946 18.045 19.000 -0.015 0.000 0.831 234 A HN 0.739 nan 8.150 nan 0.000 0.450 235 E N -0.381 119.802 120.200 -0.028 0.000 2.204 235 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 235 E C 1.811 178.384 176.600 -0.045 0.000 0.989 235 E CA 1.095 57.477 56.400 -0.030 0.000 0.824 235 E CB -0.436 29.250 29.700 -0.023 0.000 0.756 235 E HN 0.659 nan 8.360 nan 0.000 0.477 236 I N 1.698 122.236 120.570 -0.053 0.000 2.202 236 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 236 I C 2.348 178.400 176.117 -0.109 0.000 1.091 236 I CA 1.410 62.663 61.300 -0.078 0.000 1.368 236 I CB -0.254 37.705 38.000 -0.069 0.000 1.058 236 I HN 0.115 nan 8.210 nan 0.000 0.410 237 E N 0.989 121.141 120.200 -0.079 0.000 2.110 237 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 237 E C 2.321 178.877 176.600 -0.072 0.000 0.988 237 E CA 1.281 57.635 56.400 -0.076 0.000 0.804 237 E CB -0.187 29.492 29.700 -0.035 0.000 0.745 237 E HN 0.524 nan 8.360 nan 0.000 0.458 238 A N 1.663 124.450 122.820 -0.054 0.000 1.898 238 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 238 A C 2.429 179.981 177.584 -0.053 0.000 1.181 238 A CA 1.554 53.566 52.037 -0.041 0.000 0.620 238 A CB -0.555 18.429 19.000 -0.027 0.000 0.819 238 A HN 0.281 nan 8.150 nan 0.000 0.442 239 A N -0.222 122.555 122.820 -0.071 0.000 1.933 239 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 239 A C 2.105 179.607 177.584 -0.137 0.000 1.175 239 A CA 1.569 53.558 52.037 -0.080 0.000 0.628 239 A CB -0.549 18.406 19.000 -0.075 0.000 0.814 239 A HN 0.496 nan 8.150 nan 0.000 0.444 240 I N -0.941 119.482 120.570 -0.245 0.000 2.353 240 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 240 I C 2.438 178.475 176.117 -0.134 0.000 1.119 240 I CA 1.236 62.285 61.300 -0.419 0.000 1.417 240 I CB -0.239 37.393 38.000 -0.613 0.000 1.078 240 I HN 0.394 nan 8.210 nan 0.000 0.421 241 E N 0.728 120.887 120.200 -0.068 0.000 2.072 241 E HA -0.261 4.089 4.350 -0.000 0.000 0.191 241 E C 2.121 178.731 176.600 0.017 0.000 0.985 241 E CA 1.047 57.446 56.400 -0.002 0.000 0.801 241 E CB 0.014 29.712 29.700 -0.004 0.000 0.750 241 E HN 0.287 nan 8.360 nan 0.000 0.452 242 K N 0.792 121.192 120.400 0.000 0.000 2.009 242 K HA -0.185 4.134 4.320 -0.000 0.000 0.210 242 K C 2.148 178.766 176.600 0.031 0.000 1.049 242 K CA 1.364 57.657 56.287 0.009 0.000 0.929 242 K CB -0.176 32.325 32.500 0.001 0.000 0.714 242 K HN 0.098 nan 8.250 nan 0.000 0.440 243 A N 1.420 124.279 122.820 0.066 0.000 1.892 243 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 243 A C 2.148 179.826 177.584 0.156 0.000 1.188 243 A CA 1.844 53.983 52.037 0.171 0.000 0.631 243 A CB -0.692 18.520 19.000 0.352 0.000 0.822 243 A HN 0.411 nan 8.150 nan 0.000 0.447 244 I N -0.476 120.228 120.570 0.223 0.000 2.286 244 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 244 I C 2.943 179.082 176.117 0.038 0.000 1.115 244 I CA 1.011 62.434 61.300 0.204 0.000 1.392 244 I CB -0.287 37.848 38.000 0.226 0.000 1.065 244 I HN 0.380 nan 8.210 nan 0.000 0.418 245 A N 0.277 123.112 122.820 0.025 0.000 1.898 245 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 245 A C 1.920 179.481 177.584 -0.039 0.000 1.181 245 A CA 1.941 53.977 52.037 -0.001 0.000 0.620 245 A CB -0.460 18.544 19.000 0.006 0.000 0.819 245 A HN 0.312 nan 8.150 nan 0.000 0.442 246 D N -0.466 119.900 120.400 -0.056 0.000 2.234 246 D HA -0.024 4.616 4.640 -0.000 0.000 0.205 246 D C 1.156 177.367 176.300 -0.149 0.000 0.962 246 D CA 0.781 54.735 54.000 -0.075 0.000 0.855 246 D CB -0.098 40.674 40.800 -0.047 0.000 0.951 246 D HN 0.441 nan 8.370 nan 0.000 0.500 247 N N -0.888 117.637 118.700 -0.291 0.000 2.181 247 N HA 0.108 4.848 4.740 -0.000 0.000 0.207 247 N C 1.013 176.258 175.510 -0.441 0.000 1.182 247 N CA 0.647 53.407 53.050 -0.483 0.000 0.893 247 N CB 1.902 39.790 38.487 -0.999 0.000 1.032 247 N HN 0.124 nan 8.380 nan 0.000 0.513 248 G N 1.263 109.899 108.800 -0.273 0.000 2.147 248 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 248 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 248 G C -0.268 174.638 174.900 0.011 0.000 1.005 248 G CA -0.224 44.816 45.100 -0.099 0.000 0.713 248 G HN 0.430 nan 8.290 nan 0.000 0.515 249 Y N 1.140 121.489 120.300 0.081 0.000 2.620 249 Y HA 0.203 4.753 4.550 -0.000 0.000 0.330 249 Y C 2.131 178.096 175.900 0.109 0.000 1.186 249 Y CA 0.050 58.207 58.100 0.095 0.000 1.467 249 Y CB 0.827 39.368 38.460 0.134 0.000 1.262 249 Y HN 0.324 nan 8.280 nan 0.000 0.550 250 S N 0.691 116.558 115.700 0.279 0.000 2.406 250 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 250 S C -0.035 174.708 174.600 0.239 0.000 1.020 250 S CA 0.796 59.129 58.200 0.222 0.000 0.965 250 S CB 0.131 63.460 63.200 0.214 0.000 0.798 250 S HN 0.692 nan 8.310 nan 0.000 0.488 251 D N -0.786 119.769 120.400 0.257 0.000 2.736 251 D HA 0.412 5.052 4.640 -0.000 0.000 0.223 251 D C -2.074 174.358 176.300 0.220 0.000 1.231 251 D CA -0.458 53.691 54.000 0.249 0.000 0.818 251 D CB 1.608 42.569 40.800 0.268 0.000 1.587 251 D HN 0.215 nan 8.370 nan 0.000 0.463 252 F N 1.443 121.449 119.950 0.094 0.000 2.529 252 F HA 0.452 4.979 4.527 -0.000 0.000 0.320 252 F C -1.363 174.474 175.800 0.061 0.000 1.118 252 F CA -0.541 57.478 58.000 0.032 0.000 0.915 252 F CB 1.606 40.642 39.000 0.060 0.000 1.161 252 F HN 0.050 nan 8.300 nan 0.000 0.445 253 V N 7.091 127.102 119.914 0.161 0.000 2.444 253 V HA 0.451 4.571 4.120 -0.000 0.000 0.294 253 V C -1.045 175.180 176.094 0.219 0.000 1.022 253 V CA -0.767 61.661 62.300 0.214 0.000 0.850 253 V CB 1.529 33.418 31.823 0.109 0.000 0.992 253 V HN 0.647 nan 8.190 nan 0.000 0.426 254 L N 6.288 127.693 121.223 0.304 0.000 2.296 254 L HA 0.667 5.007 4.340 -0.000 0.000 0.286 254 L C -0.264 176.675 176.870 0.114 0.000 1.023 254 L CA -0.150 54.837 54.840 0.246 0.000 0.812 254 L CB 1.521 43.739 42.059 0.265 0.000 1.223 254 L HN 0.653 nan 8.230 nan 0.000 0.421 255 M N 6.644 126.282 119.600 0.062 0.000 2.084 255 M HA 0.379 4.859 4.480 -0.000 0.000 0.351 255 M C -0.724 175.583 176.300 0.013 0.000 1.240 255 M CA 0.109 55.415 55.300 0.009 0.000 1.083 255 M CB 0.745 33.332 32.600 -0.022 0.000 1.593 255 M HN 0.471 nan 8.290 nan 0.000 0.463 256 I N 3.434 124.005 120.570 0.001 0.000 2.307 256 I HA 0.190 4.360 4.170 -0.000 0.000 0.287 256 I C -0.127 175.982 176.117 -0.013 0.000 1.054 256 I CA -0.164 61.136 61.300 -0.001 0.000 1.218 256 I CB 0.831 38.828 38.000 -0.004 0.000 1.398 256 I HN 0.577 nan 8.210 nan 0.000 0.475 257 T N 4.163 118.709 114.554 -0.014 0.000 2.738 257 T HA 0.092 4.441 4.350 -0.000 0.000 0.298 257 T C -0.088 174.604 174.700 -0.014 0.000 0.962 257 T CA -0.392 61.694 62.100 -0.023 0.000 0.972 257 T CB 0.533 69.387 68.868 -0.024 0.000 0.928 257 T HN 0.386 nan 8.240 nan 0.000 0.474 258 D N 3.567 123.964 120.400 -0.005 0.000 2.344 258 D HA 0.053 4.693 4.640 -0.000 0.000 0.253 258 D C 1.464 177.760 176.300 -0.006 0.000 1.255 258 D CA -0.705 53.299 54.000 0.007 0.000 0.894 258 D CB 0.456 41.282 40.800 0.043 0.000 1.067 258 D HN 0.629 nan 8.370 nan 0.000 0.492 259 I N 1.720 122.280 120.570 -0.018 0.000 2.676 259 I HA -0.106 4.064 4.170 -0.000 0.000 0.259 259 I C 1.676 177.778 176.117 -0.026 0.000 1.194 259 I CA 0.480 61.763 61.300 -0.028 0.000 1.473 259 I CB -0.069 37.903 38.000 -0.046 0.000 1.096 259 I HN 0.257 nan 8.210 nan 0.000 0.443 260 I N 1.776 122.335 120.570 -0.019 0.000 2.277 260 I HA -0.142 4.027 4.170 -0.000 0.000 0.243 260 I C 1.694 177.812 176.117 0.000 0.000 1.094 260 I CA 1.243 62.534 61.300 -0.015 0.000 1.393 260 I CB -0.447 37.544 38.000 -0.014 0.000 1.078 260 I HN 0.318 nan 8.210 nan 0.000 0.417 261 N N 0.190 118.900 118.700 0.017 0.000 2.236 261 N HA 0.053 4.793 4.740 -0.000 0.000 0.196 261 N C -0.045 175.485 175.510 0.034 0.000 1.114 261 N CA 0.248 53.319 53.050 0.035 0.000 0.859 261 N CB 0.703 39.229 38.487 0.064 0.000 0.982 261 N HN 0.051 nan 8.380 nan 0.000 0.493 262 S N 1.369 117.076 115.700 0.012 0.000 3.697 262 S HA -0.122 4.348 4.470 -0.000 0.000 0.388 262 S C -0.530 174.055 174.600 -0.024 0.000 0.941 262 S CA 0.347 58.542 58.200 -0.007 0.000 1.247 262 S CB -1.228 61.968 63.200 -0.007 0.000 0.904 262 S HN 0.438 nan 8.310 nan 0.000 0.518 263 N N 0.056 118.736 118.700 -0.033 0.000 2.455 263 N HA 0.649 5.388 4.740 -0.000 0.000 0.278 263 N C -0.965 174.455 175.510 -0.150 0.000 1.291 263 N CA -0.618 52.352 53.050 -0.133 0.000 0.780 263 N CB 2.262 40.714 38.487 -0.057 0.000 1.520 263 N HN 0.186 nan 8.380 nan 0.000 0.486 264 S N 0.141 115.677 115.700 -0.274 0.000 2.542 264 S HA 0.343 4.812 4.470 -0.000 0.000 0.293 264 S C -0.604 173.870 174.600 -0.211 0.000 1.089 264 S CA -0.605 57.485 58.200 -0.183 0.000 0.961 264 S CB 2.380 65.485 63.200 -0.158 0.000 1.062 264 S HN 0.517 nan 8.310 nan 0.000 0.483 265 E N 1.733 121.900 120.200 -0.054 0.000 2.249 265 E HA 0.404 4.754 4.350 -0.000 0.000 0.280 265 E C -1.061 175.531 176.600 -0.012 0.000 1.016 265 E CA -0.409 55.996 56.400 0.009 0.000 0.830 265 E CB 0.470 30.218 29.700 0.080 0.000 1.081 265 E HN 0.313 nan 8.360 nan 0.000 0.395 266 I N 5.382 125.949 120.570 -0.006 0.000 2.330 266 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 266 I C -0.808 175.357 176.117 0.080 0.000 1.001 266 I CA -0.889 60.434 61.300 0.038 0.000 1.193 266 I CB 0.767 38.836 38.000 0.116 0.000 1.345 266 I HN 0.501 nan 8.210 nan 0.000 0.461 267 L N 7.507 128.794 121.223 0.107 0.000 2.280 267 L HA 0.815 5.154 4.340 -0.000 0.000 0.287 267 L C -0.318 176.654 176.870 0.170 0.000 1.023 267 L CA -0.130 54.786 54.840 0.127 0.000 0.819 267 L CB 1.051 43.154 42.059 0.073 0.000 1.212 267 L HN 0.670 nan 8.230 nan 0.000 0.420 268 A N 5.975 128.900 122.820 0.176 0.000 2.449 268 A HA 0.885 5.205 4.320 -0.000 0.000 0.302 268 A C -1.249 176.444 177.584 0.181 0.000 1.048 268 A CA -0.445 51.724 52.037 0.218 0.000 0.708 268 A CB 1.177 20.333 19.000 0.260 0.000 1.274 268 A HN 0.647 nan 8.150 nan 0.000 0.410 269 I N 0.799 121.489 120.570 0.200 0.000 2.656 269 I HA 0.716 4.886 4.170 -0.000 0.000 0.292 269 I C 0.373 176.601 176.117 0.186 0.000 1.144 269 I CA 0.123 61.517 61.300 0.156 0.000 1.038 269 I CB 2.701 40.764 38.000 0.104 0.000 1.244 269 I HN 1.276 nan 8.210 nan 0.000 0.420 270 G N 2.196 111.088 108.800 0.152 0.000 2.350 270 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.282 270 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.282 270 G C 0.058 175.032 174.900 0.122 0.000 1.314 270 G CA 0.095 45.289 45.100 0.156 0.000 0.915 270 G HN 0.519 nan 8.290 nan 0.000 0.499 271 S N -0.618 115.152 115.700 0.117 0.000 2.399 271 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 271 S C 1.166 175.789 174.600 0.038 0.000 1.022 271 S CA 1.841 60.086 58.200 0.073 0.000 0.983 271 S CB -0.346 62.898 63.200 0.073 0.000 0.803 271 S HN 0.470 nan 8.310 nan 0.000 0.480 272 N N 0.906 119.636 118.700 0.050 0.000 2.458 272 N HA 0.174 4.914 4.740 -0.000 0.000 0.274 272 N C 0.395 175.902 175.510 -0.006 0.000 1.242 272 N CA -0.196 52.814 53.050 -0.067 0.000 0.904 272 N CB 0.600 38.910 38.487 -0.297 0.000 1.206 272 N HN 0.373 nan 8.380 nan 0.000 0.510 273 M N 0.806 120.442 119.600 0.059 0.000 2.279 273 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 273 M C 1.646 177.994 176.300 0.080 0.000 1.062 273 M CA 1.329 56.693 55.300 0.106 0.000 1.099 273 M CB -0.795 31.871 32.600 0.110 0.000 1.394 273 M HN 0.249 nan 8.290 nan 0.000 0.426 274 D N 0.367 120.776 120.400 0.016 0.000 2.149 274 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 274 D C 1.614 177.890 176.300 -0.040 0.000 0.990 274 D CA 1.410 55.406 54.000 -0.006 0.000 0.839 274 D CB -0.574 40.206 40.800 -0.034 0.000 0.948 274 D HN 0.351 nan 8.370 nan 0.000 0.460 275 K N 0.256 120.588 120.400 -0.114 0.000 2.155 275 K HA 0.017 4.336 4.320 -0.000 0.000 0.203 275 K C 2.360 178.947 176.600 -0.023 0.000 1.052 275 K CA 0.553 56.745 56.287 -0.160 0.000 0.948 275 K CB 0.152 32.337 32.500 -0.525 0.000 0.728 275 K HN 0.021 nan 8.250 nan 0.000 0.448 276 V N 1.906 121.877 119.914 0.095 0.000 2.295 276 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 276 V C 1.987 178.121 176.094 0.065 0.000 1.049 276 V CA 1.776 64.165 62.300 0.149 0.000 1.024 276 V CB -0.414 31.607 31.823 0.330 0.000 0.648 276 V HN 0.320 nan 8.190 nan 0.000 0.447 277 E N 0.308 120.605 120.200 0.161 0.000 2.118 277 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 277 E C 2.304 178.876 176.600 -0.047 0.000 0.992 277 E CA 1.369 57.872 56.400 0.173 0.000 0.804 277 E CB -0.300 29.529 29.700 0.216 0.000 0.741 277 E HN 0.610 nan 8.360 nan 0.000 0.458 278 A N 1.374 124.146 122.820 -0.081 0.000 1.929 278 A HA -0.007 4.312 4.320 -0.000 0.000 0.216 278 A C 2.392 179.839 177.584 -0.230 0.000 1.176 278 A CA 1.317 53.282 52.037 -0.120 0.000 0.628 278 A CB -0.476 18.468 19.000 -0.093 0.000 0.816 278 A HN 0.278 nan 8.150 nan 0.000 0.444 279 A N -1.156 121.438 122.820 -0.376 0.000 1.948 279 A HA -0.059 4.260 4.320 -0.000 0.000 0.220 279 A C 1.640 178.736 177.584 -0.812 0.000 1.177 279 A CA 1.621 53.243 52.037 -0.691 0.000 0.636 279 A CB -0.624 17.729 19.000 -1.078 0.000 0.815 279 A HN 0.586 nan 8.150 nan 0.000 0.449 280 F N -2.606 117.084 119.950 -0.434 0.000 2.706 280 F HA 0.250 4.777 4.527 -0.000 0.000 0.313 280 F C 0.813 176.347 175.800 -0.444 0.000 1.096 280 F CA -0.017 57.629 58.000 -0.590 0.000 1.219 280 F CB 0.256 38.535 39.000 -1.200 0.000 1.051 280 F HN 0.220 nan 8.300 nan 0.000 0.568 281 N N 1.752 120.357 118.700 -0.159 0.000 2.740 281 N HA -0.241 4.499 4.740 -0.000 0.000 0.248 281 N C -0.922 174.665 175.510 0.127 0.000 1.062 281 N CA 0.906 53.948 53.050 -0.013 0.000 0.704 281 N CB -1.239 37.256 38.487 0.013 0.000 0.968 281 N HN 0.345 nan 8.380 nan 0.000 0.547 282 F N -2.647 117.374 119.950 0.119 0.000 2.691 282 F HA 0.859 5.385 4.527 -0.000 0.000 0.334 282 F C -0.464 175.381 175.800 0.076 0.000 1.107 282 F CA -1.910 56.151 58.000 0.102 0.000 0.991 282 F CB 0.553 39.623 39.000 0.118 0.000 1.400 282 F HN -0.189 nan 8.300 nan 0.000 0.503 283 V N 2.696 122.793 119.914 0.305 0.000 2.444 283 V HA 0.368 4.488 4.120 -0.000 0.000 0.294 283 V C -0.080 175.975 176.094 -0.065 0.000 1.022 283 V CA -0.785 61.592 62.300 0.128 0.000 0.850 283 V CB 1.244 33.103 31.823 0.060 0.000 0.992 283 V HN 0.707 nan 8.190 nan 0.000 0.426 284 L N 4.951 126.147 121.223 -0.045 0.000 2.462 284 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 284 L C 0.281 177.065 176.870 -0.143 0.000 1.166 284 L CA 0.294 55.043 54.840 -0.150 0.000 0.880 284 L CB 0.307 42.351 42.059 -0.025 0.000 1.142 284 L HN 0.591 nan 8.230 nan 0.000 0.473 285 E N 4.229 124.275 120.200 -0.256 0.000 2.224 285 E HA 0.099 4.448 4.350 -0.000 0.000 0.265 285 E C -0.245 176.198 176.600 -0.262 0.000 0.878 285 E CA -0.496 55.772 56.400 -0.220 0.000 0.759 285 E CB 1.670 31.236 29.700 -0.222 0.000 1.164 285 E HN 0.597 nan 8.360 nan 0.000 0.414 286 N N 4.006 122.648 118.700 -0.096 0.000 2.727 286 N HA -0.261 4.479 4.740 -0.000 0.000 0.249 286 N C -0.561 174.999 175.510 0.085 0.000 1.048 286 N CA 0.603 53.657 53.050 0.008 0.000 0.714 286 N CB -0.652 37.878 38.487 0.071 0.000 0.959 286 N HN 0.607 nan 8.380 nan 0.000 0.544 287 N N -2.008 116.707 118.700 0.025 0.000 2.828 287 N HA -0.244 4.496 4.740 -0.000 0.000 0.248 287 N C -0.395 175.175 175.510 0.101 0.000 1.044 287 N CA 2.071 55.163 53.050 0.069 0.000 0.851 287 N CB -1.725 36.819 38.487 0.095 0.000 1.136 287 N HN 0.981 nan 8.380 nan 0.000 0.572 288 H N -2.828 116.202 119.070 -0.066 0.000 2.961 288 H HA 0.889 5.444 4.556 -0.000 0.000 0.371 288 H C -0.783 174.401 175.328 -0.239 0.000 1.190 288 H CA -0.346 55.632 56.048 -0.117 0.000 1.138 288 H CB 1.706 31.431 29.762 -0.062 0.000 1.816 288 H HN 0.221 nan 8.280 nan 0.000 0.551 289 A N 1.838 124.451 122.820 -0.344 0.000 2.606 289 A HA 0.490 4.810 4.320 -0.000 0.000 0.293 289 A C -1.891 175.551 177.584 -0.237 0.000 1.082 289 A CA -0.872 50.851 52.037 -0.524 0.000 0.685 289 A CB 1.144 19.346 19.000 -1.331 0.000 1.284 289 A HN 0.691 nan 8.150 nan 0.000 0.408 290 F N 1.211 121.052 119.950 -0.183 0.000 2.427 290 F HA 0.584 5.111 4.527 -0.000 0.000 0.352 290 F C -0.417 175.436 175.800 0.089 0.000 1.100 290 F CA -0.441 57.544 58.000 -0.025 0.000 1.191 290 F CB 0.939 39.938 39.000 -0.002 0.000 1.128 290 F HN 0.409 nan 8.300 nan 0.000 0.533 291 L N 7.155 128.040 121.223 -0.562 0.000 2.337 291 L HA 0.556 4.896 4.340 -0.000 0.000 0.269 291 L C -0.271 176.143 176.870 -0.760 0.000 1.018 291 L CA -0.542 54.035 54.840 -0.440 0.000 0.876 291 L CB 0.372 42.224 42.059 -0.345 0.000 1.236 291 L HN 0.720 nan 8.230 nan 0.000 0.436 292 A N 3.350 125.798 122.820 -0.620 0.000 2.540 292 A HA 0.476 4.796 4.320 -0.000 0.000 0.239 292 A C 1.442 178.901 177.584 -0.209 0.000 1.061 292 A CA 0.680 52.489 52.037 -0.379 0.000 0.758 292 A CB -0.347 18.672 19.000 0.032 0.000 0.991 292 A HN 1.812 nan 8.150 nan 0.000 0.502 293 G N 0.797 109.508 108.800 -0.147 0.000 2.234 293 G HA2 0.102 4.062 3.960 -0.000 0.000 0.260 293 G HA3 0.102 4.062 3.960 -0.000 0.000 0.260 293 G C 0.581 175.421 174.900 -0.100 0.000 0.987 293 G CA 0.501 45.552 45.100 -0.082 0.000 0.625 293 G HN 2.260 nan 8.290 nan 0.000 0.532 294 A N 0.189 122.913 122.820 -0.160 0.000 2.302 294 A HA 0.753 5.073 4.320 -0.000 0.000 0.295 294 A C 1.261 178.778 177.584 -0.111 0.000 1.235 294 A CA 0.646 52.597 52.037 -0.143 0.000 0.876 294 A CB 0.997 19.871 19.000 -0.211 0.000 1.133 294 A HN 1.679 nan 8.150 nan 0.000 0.533 295 V N 0.106 119.979 119.914 -0.070 0.000 3.411 295 V HA 0.337 4.457 4.120 -0.000 0.000 0.287 295 V C 0.498 176.575 176.094 -0.028 0.000 1.543 295 V CA 0.705 62.977 62.300 -0.047 0.000 1.028 295 V CB -0.252 31.553 31.823 -0.030 0.000 0.840 295 V HN 0.771 nan 8.190 nan 0.000 0.435 296 S N 1.033 116.716 115.700 -0.029 0.000 2.474 296 S HA 0.486 4.956 4.470 -0.000 0.000 0.321 296 S C 0.854 175.439 174.600 -0.025 0.000 1.080 296 S CA -0.324 57.870 58.200 -0.011 0.000 1.106 296 S CB 1.624 64.824 63.200 -0.001 0.000 0.984 296 S HN 0.498 nan 8.310 nan 0.000 0.464 297 R N 4.110 124.599 120.500 -0.018 0.000 2.073 297 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 297 R C 2.122 178.374 176.300 -0.080 0.000 1.134 297 R CA 2.114 58.187 56.100 -0.045 0.000 0.952 297 R CB -0.245 30.049 30.300 -0.010 0.000 0.850 297 R HN 0.794 nan 8.270 nan 0.000 0.433 298 K N -0.249 120.130 120.400 -0.036 0.000 2.296 298 K HA -0.055 4.265 4.320 -0.000 0.000 0.200 298 K C 1.403 177.972 176.600 -0.052 0.000 1.048 298 K CA 1.120 57.378 56.287 -0.049 0.000 0.966 298 K CB 0.232 32.746 32.500 0.022 0.000 0.754 298 K HN 0.095 nan 8.250 nan 0.000 0.466 299 K N 0.097 120.478 120.400 -0.032 0.000 2.365 299 K HA 0.086 4.406 4.320 -0.000 0.000 0.195 299 K C 1.264 177.851 176.600 -0.022 0.000 1.079 299 K CA 0.421 56.694 56.287 -0.023 0.000 0.979 299 K CB 0.615 33.111 32.500 -0.007 0.000 0.929 299 K HN 0.186 nan 8.250 nan 0.000 0.523 300 Q N -0.442 119.346 119.800 -0.021 0.000 2.164 300 Q HA 0.140 4.480 4.340 -0.000 0.000 0.226 300 Q C 1.013 177.049 176.000 0.061 0.000 0.813 300 Q CA -0.084 55.721 55.803 0.004 0.000 0.978 300 Q CB 1.506 30.227 28.738 -0.027 0.000 1.149 300 Q HN -0.045 nan 8.270 nan 0.000 0.489 301 V N -1.583 118.352 119.914 0.035 0.000 3.177 301 V HA -0.020 4.100 4.120 -0.000 0.000 0.219 301 V C 1.636 177.740 176.094 0.017 0.000 1.344 301 V CA 0.341 62.735 62.300 0.157 0.000 1.324 301 V CB 0.726 32.564 31.823 0.025 0.000 1.165 301 V HN 0.009 nan 8.190 nan 0.000 0.510 302 V N 1.339 121.139 119.914 -0.189 0.000 2.295 302 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 302 V C -0.310 175.620 176.094 -0.272 0.000 1.049 302 V CA 2.693 64.761 62.300 -0.387 0.000 1.024 302 V CB -1.573 29.810 31.823 -0.734 0.000 0.648 302 V HN 0.463 nan 8.190 nan 0.000 0.447 303 P HA -0.131 nan 4.420 nan 0.000 0.218 303 P C 1.559 178.778 177.300 -0.136 0.000 1.149 303 P CA 1.106 64.128 63.100 -0.131 0.000 0.817 303 P CB 0.008 31.658 31.700 -0.083 0.000 0.785 304 Q N -0.721 118.992 119.800 -0.145 0.000 2.046 304 Q HA -0.072 4.267 4.340 -0.000 0.000 0.200 304 Q C 2.170 177.975 176.000 -0.326 0.000 0.975 304 Q CA 1.335 56.995 55.803 -0.237 0.000 0.836 304 Q CB -1.244 27.332 28.738 -0.271 0.000 0.896 304 Q HN 0.230 nan 8.270 nan 0.000 0.428 305 L N -0.297 120.727 121.223 -0.332 0.000 2.017 305 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 305 L C 2.248 179.001 176.870 -0.195 0.000 1.073 305 L CA 1.506 56.175 54.840 -0.284 0.000 0.745 305 L CB -0.913 40.919 42.059 -0.378 0.000 0.894 305 L HN 0.271 nan 8.230 nan 0.000 0.432 306 T N -0.767 113.654 114.554 -0.220 0.000 2.635 306 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 306 T C 1.817 176.495 174.700 -0.036 0.000 1.040 306 T CA 1.495 63.513 62.100 -0.137 0.000 1.156 306 T CB -0.189 68.604 68.868 -0.125 0.000 0.863 306 T HN 0.268 nan 8.240 nan 0.000 0.430 307 E N 0.800 120.966 120.200 -0.057 0.000 2.110 307 E HA -0.066 4.283 4.350 -0.000 0.000 0.193 307 E C 2.500 179.093 176.600 -0.010 0.000 0.988 307 E CA 0.841 57.220 56.400 -0.035 0.000 0.804 307 E CB -0.668 28.997 29.700 -0.059 0.000 0.745 307 E HN 0.424 nan 8.360 nan 0.000 0.458 308 S N -0.336 115.358 115.700 -0.009 0.000 2.368 308 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 308 S C 1.697 176.351 174.600 0.090 0.000 1.029 308 S CA 0.611 58.818 58.200 0.010 0.000 0.988 308 S CB -0.205 62.972 63.200 -0.039 0.000 0.838 308 S HN 0.109 nan 8.310 nan 0.000 0.462 309 F N 2.187 122.083 119.950 -0.091 0.000 2.407 309 F HA 0.181 4.708 4.527 -0.000 0.000 0.299 309 F C 2.048 177.824 175.800 -0.040 0.000 1.097 309 F CA 0.551 58.518 58.000 -0.055 0.000 1.422 309 F CB -0.379 38.595 39.000 -0.043 0.000 1.067 309 F HN 0.274 nan 8.300 nan 0.000 0.539 310 N N -0.173 118.602 118.700 0.125 0.000 2.353 310 N HA 0.152 4.892 4.740 -0.000 0.000 0.185 310 N C 0.892 176.412 175.510 0.016 0.000 1.098 310 N CA 0.466 53.550 53.050 0.058 0.000 0.872 310 N CB -0.138 38.374 38.487 0.041 0.000 0.970 310 N HN 0.092 nan 8.380 nan 0.000 0.467 311 A N 0.000 122.820 122.820 -0.000 0.000 2.254 311 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 311 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 311 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 311 A HN 0.000 nan 8.150 nan 0.000 0.486