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 2h7l_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.725 174.700 0.042 0.000 1.109 2 T CA 0.000 62.121 62.100 0.035 0.000 1.349 2 T CB 0.000 68.885 68.868 0.028 0.000 0.612 3 G N 1.170 109.992 108.800 0.037 0.000 2.631 3 G HA2 0.418 4.378 3.960 0.000 0.000 0.271 3 G HA3 0.418 4.378 3.960 0.000 0.000 0.271 3 G C 1.080 176.019 174.900 0.065 0.000 1.302 3 G CA -0.099 45.026 45.100 0.040 0.000 1.002 3 G HN 0.296 nan 8.290 nan 0.000 0.519 4 L N -1.045 120.219 121.223 0.069 0.000 2.127 4 L HA 0.070 4.410 4.340 0.000 0.000 0.211 4 L C 1.879 178.824 176.870 0.124 0.000 1.089 4 L CA 1.584 56.493 54.840 0.114 0.000 0.757 4 L CB -0.164 41.952 42.059 0.095 0.000 0.899 4 L HN 0.403 nan 8.230 nan 0.000 0.434 5 L N -0.553 120.717 121.223 0.079 0.000 3.110 5 L HA 0.239 4.579 4.340 0.000 0.000 0.266 5 L C -0.129 176.767 176.870 0.044 0.000 1.257 5 L CA -0.553 54.325 54.840 0.062 0.000 1.038 5 L CB -0.206 41.882 42.059 0.048 0.000 1.395 5 L HN 0.046 nan 8.230 nan 0.000 0.566 6 D N 1.328 121.757 120.400 0.048 0.000 2.487 6 D HA 0.165 4.805 4.640 0.000 0.000 0.243 6 D C 1.408 177.724 176.300 0.026 0.000 1.154 6 D CA 1.708 55.729 54.000 0.035 0.000 0.876 6 D CB 1.019 41.843 40.800 0.040 0.000 1.161 6 D HN 0.402 nan 8.370 nan 0.000 0.478 7 G N 3.465 112.275 108.800 0.017 0.000 2.179 7 G HA2 -0.298 3.663 3.960 0.000 0.000 0.260 7 G HA3 -0.298 3.663 3.960 0.000 0.000 0.260 7 G C 0.326 175.231 174.900 0.008 0.000 0.977 7 G CA 0.518 45.625 45.100 0.011 0.000 0.641 7 G HN 0.587 nan 8.290 nan 0.000 0.533 8 K N 0.560 120.967 120.400 0.011 0.000 2.174 8 K HA 0.519 4.840 4.320 0.000 0.000 0.275 8 K C 0.390 176.992 176.600 0.003 0.000 1.015 8 K CA -0.511 55.780 56.287 0.007 0.000 0.933 8 K CB 0.907 33.415 32.500 0.013 0.000 1.025 8 K HN 0.188 nan 8.250 nan 0.000 0.463 9 R N 3.012 123.511 120.500 -0.001 0.000 2.229 9 R HA 0.427 4.767 4.340 0.000 0.000 0.332 9 R C -0.412 175.885 176.300 -0.005 0.000 0.989 9 R CA -0.396 55.701 56.100 -0.005 0.000 0.842 9 R CB 0.601 30.897 30.300 -0.007 0.000 1.119 9 R HN 0.476 nan 8.270 nan 0.000 0.456 10 I N 3.992 124.559 120.570 -0.006 0.000 2.498 10 I HA 0.292 4.462 4.170 0.000 0.000 0.290 10 I C -0.577 175.535 176.117 -0.008 0.000 1.032 10 I CA -0.951 60.346 61.300 -0.004 0.000 1.073 10 I CB 2.259 40.261 38.000 0.003 0.000 1.251 10 I HN 0.389 nan 8.210 nan 0.000 0.426 11 L N 7.448 128.667 121.223 -0.006 0.000 2.276 11 L HA 0.595 4.935 4.340 0.000 0.000 0.286 11 L C -1.072 175.799 176.870 0.002 0.000 1.061 11 L CA -0.396 54.440 54.840 -0.007 0.000 0.807 11 L CB 1.124 43.177 42.059 -0.011 0.000 1.177 11 L HN 0.363 nan 8.230 nan 0.000 0.429 12 V N 4.656 124.568 119.914 -0.002 0.000 2.407 12 V HA 0.432 4.553 4.120 0.000 0.000 0.291 12 V C 0.079 176.175 176.094 0.004 0.000 1.018 12 V CA -0.396 61.907 62.300 0.005 0.000 0.842 12 V CB 1.507 33.325 31.823 -0.008 0.000 0.996 12 V HN 0.921 nan 8.190 nan 0.000 0.426 13 S N 2.883 118.587 115.700 0.007 0.000 2.722 13 S HA 0.848 5.319 4.470 0.000 0.000 0.292 13 S C 0.946 175.543 174.600 -0.004 0.000 1.135 13 S CA 0.175 58.370 58.200 -0.008 0.000 1.003 13 S CB 1.723 64.897 63.200 -0.043 0.000 1.067 13 S HN 2.114 nan 8.310 nan 0.000 0.546 14 G N -0.134 108.666 108.800 0.001 0.000 2.176 14 G HA2 -0.190 3.770 3.960 0.000 0.000 0.232 14 G HA3 -0.190 3.770 3.960 0.000 0.000 0.232 14 G C -0.092 174.848 174.900 0.066 0.000 0.986 14 G CA -0.067 45.046 45.100 0.022 0.000 0.643 14 G HN 0.780 nan 8.290 nan 0.000 0.522 15 I N 0.547 121.162 120.570 0.075 0.000 2.441 15 I HA 0.484 4.655 4.170 0.000 0.000 0.287 15 I C 1.245 177.418 176.117 0.095 0.000 1.049 15 I CA -0.311 61.053 61.300 0.108 0.000 1.381 15 I CB 1.285 39.362 38.000 0.127 0.000 1.409 15 I HN 0.107 nan 8.210 nan 0.000 0.523 16 I N 4.054 124.677 120.570 0.088 0.000 4.866 16 I HA 0.080 4.251 4.170 0.000 0.000 0.325 16 I C 0.569 176.704 176.117 0.029 0.000 1.240 16 I CA 0.697 62.033 61.300 0.061 0.000 1.355 16 I CB 0.791 38.834 38.000 0.072 0.000 1.395 16 I HN 0.688 nan 8.210 nan 0.000 0.479 17 T N -2.392 112.171 114.554 0.015 0.000 2.838 17 T HA 0.292 4.642 4.350 0.000 0.000 0.292 17 T C 0.291 174.893 174.700 -0.163 0.000 1.113 17 T CA 0.056 62.123 62.100 -0.055 0.000 1.008 17 T CB 1.143 69.985 68.868 -0.044 0.000 1.259 17 T HN 0.166 nan 8.240 nan 0.000 0.520 18 D N 0.280 120.483 120.400 -0.328 0.000 2.371 18 D HA -0.055 4.586 4.640 0.000 0.000 0.221 18 D C 1.629 177.638 176.300 -0.486 0.000 0.986 18 D CA 0.970 54.513 54.000 -0.761 0.000 0.899 18 D CB -0.286 40.102 40.800 -0.686 0.000 0.902 18 D HN 0.551 nan 8.370 nan 0.000 0.530 19 S N -0.983 114.627 115.700 -0.150 0.000 2.540 19 S HA 0.122 4.592 4.470 0.000 0.000 0.218 19 S C 0.821 175.506 174.600 0.142 0.000 0.977 19 S CA -0.602 57.631 58.200 0.055 0.000 0.918 19 S CB -0.066 63.146 63.200 0.021 0.000 0.806 19 S HN -0.002 nan 8.310 nan 0.000 0.496 20 S N 1.906 117.666 115.700 0.100 0.000 2.558 20 S HA 0.253 4.723 4.470 0.000 0.000 0.288 20 S C 1.343 176.100 174.600 0.261 0.000 1.318 20 S CA -0.329 57.962 58.200 0.151 0.000 1.056 20 S CB 0.223 63.504 63.200 0.136 0.000 0.853 20 S HN 0.401 nan 8.310 nan 0.000 0.505 21 I N 2.111 122.805 120.570 0.206 0.000 2.264 21 I HA -0.262 3.908 4.170 0.000 0.000 0.248 21 I C 2.498 178.748 176.117 0.222 0.000 1.111 21 I CA 1.427 62.861 61.300 0.223 0.000 1.382 21 I CB -0.545 37.539 38.000 0.140 0.000 1.060 21 I HN 0.790 nan 8.210 nan 0.000 0.418 22 A N 0.459 123.379 122.820 0.166 0.000 1.972 22 A HA -0.254 4.067 4.320 0.000 0.000 0.219 22 A C 2.191 179.836 177.584 0.102 0.000 1.169 22 A CA 1.327 53.435 52.037 0.119 0.000 0.635 22 A CB -0.861 18.192 19.000 0.089 0.000 0.810 22 A HN 0.474 nan 8.150 nan 0.000 0.446 23 F N 0.259 120.202 119.950 -0.013 0.000 2.113 23 F HA -0.172 4.355 4.527 0.000 0.000 0.297 23 F C 2.469 178.170 175.800 -0.164 0.000 1.103 23 F CA 2.065 59.994 58.000 -0.118 0.000 1.248 23 F CB -0.288 38.586 39.000 -0.211 0.000 0.999 23 F HN 0.378 nan 8.300 nan 0.000 0.475 24 H N 0.051 119.270 119.070 0.249 0.000 2.423 24 H HA -0.070 4.486 4.556 0.000 0.000 0.297 24 H C 2.499 177.841 175.328 0.025 0.000 1.075 24 H CA 1.870 58.003 56.048 0.141 0.000 1.342 24 H CB -0.362 29.488 29.762 0.147 0.000 1.395 24 H HN 0.351 nan 8.280 nan 0.000 0.530 25 I N 0.631 121.274 120.570 0.121 0.000 2.252 25 I HA -0.215 3.956 4.170 0.000 0.000 0.245 25 I C 2.818 178.925 176.117 -0.017 0.000 1.102 25 I CA 0.888 62.226 61.300 0.063 0.000 1.385 25 I CB -0.261 37.781 38.000 0.069 0.000 1.064 25 I HN 0.145 nan 8.210 nan 0.000 0.414 26 A N 0.835 123.597 122.820 -0.096 0.000 1.877 26 A HA -0.250 4.071 4.320 0.000 0.000 0.216 26 A C 2.434 179.897 177.584 -0.201 0.000 1.186 26 A CA 1.799 53.736 52.037 -0.166 0.000 0.620 26 A CB -0.666 18.178 19.000 -0.260 0.000 0.822 26 A HN 0.346 nan 8.150 nan 0.000 0.443 27 R N -0.303 120.023 120.500 -0.290 0.000 2.080 27 R HA -0.133 4.207 4.340 0.000 0.000 0.236 27 R C 1.951 178.203 176.300 -0.079 0.000 1.137 27 R CA 2.144 58.112 56.100 -0.220 0.000 0.943 27 R CB -0.569 29.615 30.300 -0.194 0.000 0.846 27 R HN 0.277 nan 8.270 nan 0.000 0.431 28 V N 1.237 121.137 119.914 -0.023 0.000 2.332 28 V HA -0.244 3.876 4.120 0.000 0.000 0.248 28 V C 2.550 178.644 176.094 0.001 0.000 1.055 28 V CA 1.918 64.225 62.300 0.010 0.000 1.038 28 V CB -0.877 30.970 31.823 0.041 0.000 0.651 28 V HN 0.594 nan 8.190 nan 0.000 0.450 29 A N -0.695 122.119 122.820 -0.009 0.000 1.883 29 A HA -0.297 4.023 4.320 0.000 0.000 0.217 29 A C 2.202 179.778 177.584 -0.013 0.000 1.186 29 A CA 2.034 54.069 52.037 -0.004 0.000 0.624 29 A CB -0.491 18.503 19.000 -0.009 0.000 0.822 29 A HN 0.630 nan 8.150 nan 0.000 0.444 30 Q N -0.635 119.143 119.800 -0.037 0.000 2.119 30 Q HA -0.187 4.153 4.340 0.000 0.000 0.201 30 Q C 1.905 177.893 176.000 -0.020 0.000 0.972 30 Q CA 1.506 57.287 55.803 -0.035 0.000 0.847 30 Q CB -0.213 28.489 28.738 -0.061 0.000 0.903 30 Q HN 0.774 nan 8.270 nan 0.000 0.433 31 E N 0.431 120.620 120.200 -0.017 0.000 2.204 31 E HA -0.160 4.191 4.350 0.000 0.000 0.195 31 E C 1.324 177.927 176.600 0.005 0.000 0.990 31 E CA 0.613 57.011 56.400 -0.004 0.000 0.821 31 E CB 0.149 29.850 29.700 0.002 0.000 0.750 31 E HN 0.230 nan 8.360 nan 0.000 0.477 32 Q N -0.607 119.198 119.800 0.009 0.000 2.222 32 Q HA 0.117 4.457 4.340 0.000 0.000 0.206 32 Q C 0.864 176.877 176.000 0.022 0.000 0.877 32 Q CA 0.505 56.321 55.803 0.020 0.000 0.958 32 Q CB 1.108 29.864 28.738 0.031 0.000 1.075 32 Q HN 0.420 nan 8.270 nan 0.000 0.483 33 G N 0.272 109.079 108.800 0.012 0.000 2.176 33 G HA2 -0.289 3.672 3.960 0.000 0.000 0.253 33 G HA3 -0.289 3.672 3.960 0.000 0.000 0.253 33 G C 0.381 175.286 174.900 0.009 0.000 0.979 33 G CA 0.131 45.238 45.100 0.012 0.000 0.641 33 G HN 0.585 nan 8.290 nan 0.000 0.530 34 A N -0.141 122.682 122.820 0.006 0.000 2.371 34 A HA 0.669 4.989 4.320 0.000 0.000 0.257 34 A C 0.507 178.086 177.584 -0.008 0.000 1.089 34 A CA 0.740 52.779 52.037 0.002 0.000 0.794 34 A CB 0.568 19.570 19.000 0.004 0.000 1.029 34 A HN 0.900 nan 8.150 nan 0.000 0.488 35 Q N 2.220 122.015 119.800 -0.008 0.000 2.314 35 Q HA 0.584 4.925 4.340 0.000 0.000 0.259 35 Q C -1.443 174.547 176.000 -0.017 0.000 0.951 35 Q CA -0.347 55.448 55.803 -0.013 0.000 0.909 35 Q CB 0.537 29.269 28.738 -0.009 0.000 1.236 35 Q HN 0.705 nan 8.270 nan 0.000 0.444 36 L N 2.972 124.180 121.223 -0.025 0.000 2.334 36 L HA 0.723 5.063 4.340 0.000 0.000 0.270 36 L C -0.639 176.215 176.870 -0.026 0.000 1.018 36 L CA -1.289 53.534 54.840 -0.028 0.000 0.811 36 L CB 1.954 43.988 42.059 -0.042 0.000 1.271 36 L HN 0.400 nan 8.230 nan 0.000 0.443 37 V N 2.572 122.472 119.914 -0.024 0.000 2.577 37 V HA 0.466 4.587 4.120 0.000 0.000 0.303 37 V C -0.261 175.820 176.094 -0.021 0.000 1.042 37 V CA -0.400 61.887 62.300 -0.022 0.000 0.872 37 V CB 2.142 33.953 31.823 -0.019 0.000 0.998 37 V HN 0.491 nan 8.190 nan 0.000 0.423 38 L N 3.831 125.041 121.223 -0.021 0.000 2.330 38 L HA 0.874 5.214 4.340 0.000 0.000 0.271 38 L C 0.176 177.040 176.870 -0.010 0.000 1.013 38 L CA -0.486 54.344 54.840 -0.016 0.000 0.816 38 L CB 2.360 44.408 42.059 -0.018 0.000 1.287 38 L HN 0.781 nan 8.230 nan 0.000 0.435 39 T N -1.381 113.173 114.554 -0.000 0.000 2.861 39 T HA 0.804 5.154 4.350 0.000 0.000 0.287 39 T C -0.355 174.361 174.700 0.028 0.000 1.003 39 T CA -0.667 61.437 62.100 0.006 0.000 0.977 39 T CB 1.978 70.849 68.868 0.005 0.000 0.996 39 T HN 0.794 nan 8.240 nan 0.000 0.448 40 G N 1.355 110.180 108.800 0.042 0.000 2.574 40 G HA2 0.631 4.591 3.960 0.000 0.000 0.299 40 G HA3 0.631 4.591 3.960 0.000 0.000 0.299 40 G C -1.954 173.032 174.900 0.142 0.000 1.298 40 G CA -0.872 44.273 45.100 0.075 0.000 0.952 40 G HN 0.744 nan 8.290 nan 0.000 0.477 41 F N 1.582 121.525 119.950 -0.012 0.000 2.411 41 F HA 0.503 5.030 4.527 0.000 0.000 0.352 41 F C 0.828 176.618 175.800 -0.018 0.000 1.123 41 F CA -0.648 57.345 58.000 -0.012 0.000 1.044 41 F CB 1.564 40.542 39.000 -0.035 0.000 1.135 41 F HN 0.724 nan 8.300 nan 0.000 0.461 42 D N 2.735 122.759 120.400 -0.627 0.000 4.356 42 D HA -0.309 4.331 4.640 0.000 0.000 0.223 42 D C 0.439 176.546 176.300 -0.321 0.000 1.133 42 D CA 2.055 55.659 54.000 -0.660 0.000 2.270 42 D CB -0.563 39.524 40.800 -1.188 0.000 1.185 42 D HN 0.755 nan 8.370 nan 0.000 0.408 43 R N 1.020 121.355 120.500 -0.275 0.000 3.701 43 R HA 0.184 4.524 4.340 0.000 0.000 0.210 43 R C 1.065 177.313 176.300 -0.087 0.000 1.598 43 R CA -0.422 55.589 56.100 -0.148 0.000 1.427 43 R CB 0.089 30.317 30.300 -0.120 0.000 1.339 43 R HN 0.299 nan 8.270 nan 0.000 0.720 44 L N 0.894 122.072 121.223 -0.076 0.000 2.141 44 L HA -0.130 4.210 4.340 0.000 0.000 0.209 44 L C 2.209 179.059 176.870 -0.032 0.000 1.094 44 L CA 1.700 56.514 54.840 -0.044 0.000 0.763 44 L CB -0.603 41.431 42.059 -0.042 0.000 0.908 44 L HN 0.453 nan 8.230 nan 0.000 0.437 45 R N -0.378 120.099 120.500 -0.037 0.000 2.075 45 R HA -0.174 4.167 4.340 0.000 0.000 0.232 45 R C 2.173 178.460 176.300 -0.022 0.000 1.126 45 R CA 1.014 57.098 56.100 -0.027 0.000 0.963 45 R CB -0.538 29.745 30.300 -0.029 0.000 0.858 45 R HN 0.194 nan 8.270 nan 0.000 0.435 46 L N 1.345 122.551 121.223 -0.028 0.000 1.994 46 L HA -0.114 4.227 4.340 0.000 0.000 0.208 46 L C 2.027 178.893 176.870 -0.007 0.000 1.071 46 L CA 1.669 56.496 54.840 -0.021 0.000 0.745 46 L CB -0.376 41.665 42.059 -0.030 0.000 0.892 46 L HN 0.079 nan 8.230 nan 0.000 0.431 47 I N -0.563 120.005 120.570 -0.003 0.000 2.286 47 I HA -0.282 3.888 4.170 0.000 0.000 0.248 47 I C 2.553 178.687 176.117 0.028 0.000 1.115 47 I CA 1.363 62.675 61.300 0.020 0.000 1.392 47 I CB -0.411 37.600 38.000 0.019 0.000 1.065 47 I HN 0.428 nan 8.210 nan 0.000 0.418 48 Q N 1.331 121.138 119.800 0.011 0.000 2.084 48 Q HA -0.215 4.126 4.340 0.000 0.000 0.202 48 Q C 2.305 178.317 176.000 0.020 0.000 0.978 48 Q CA 1.640 57.450 55.803 0.012 0.000 0.844 48 Q CB -0.366 28.371 28.738 -0.001 0.000 0.898 48 Q HN 0.238 nan 8.270 nan 0.000 0.426 49 R N -0.045 120.463 120.500 0.013 0.000 2.096 49 R HA -0.093 4.247 4.340 0.000 0.000 0.235 49 R C 1.855 178.172 176.300 0.028 0.000 1.127 49 R CA 1.263 57.370 56.100 0.013 0.000 0.968 49 R CB -0.272 30.027 30.300 -0.001 0.000 0.861 49 R HN 0.360 nan 8.270 nan 0.000 0.440 50 I N 1.146 121.738 120.570 0.038 0.000 2.202 50 I HA -0.195 3.975 4.170 0.000 0.000 0.242 50 I C 2.310 178.544 176.117 0.196 0.000 1.091 50 I CA 1.904 63.241 61.300 0.061 0.000 1.368 50 I CB -1.545 36.481 38.000 0.042 0.000 1.058 50 I HN 0.267 nan 8.210 nan 0.000 0.410 51 T N -2.310 112.346 114.554 0.170 0.000 3.072 51 T HA -0.093 4.257 4.350 0.000 0.000 0.266 51 T C 1.312 176.063 174.700 0.086 0.000 1.127 51 T CA 0.714 62.904 62.100 0.150 0.000 1.107 51 T CB -0.333 68.568 68.868 0.055 0.000 0.910 51 T HN 0.139 nan 8.240 nan 0.000 0.513 52 D N 1.345 121.790 120.400 0.076 0.000 2.264 52 D HA -0.019 4.621 4.640 0.000 0.000 0.208 52 D C 2.026 178.362 176.300 0.060 0.000 0.966 52 D CA 0.521 54.549 54.000 0.046 0.000 0.864 52 D CB -0.070 40.749 40.800 0.032 0.000 0.933 52 D HN 0.252 nan 8.370 nan 0.000 0.499 53 R N 0.056 120.628 120.500 0.119 0.000 2.299 53 R HA 0.151 4.492 4.340 0.000 0.000 0.197 53 R C 0.775 177.162 176.300 0.145 0.000 0.971 53 R CA -0.151 56.036 56.100 0.145 0.000 1.030 53 R CB -0.644 29.767 30.300 0.185 0.000 0.932 53 R HN 0.260 nan 8.270 nan 0.000 0.477 54 L N 1.429 122.682 121.223 0.051 0.000 2.467 54 L HA 0.066 4.406 4.340 0.000 0.000 0.270 54 L C -0.914 175.925 176.870 -0.051 0.000 1.205 54 L CA -1.383 53.393 54.840 -0.106 0.000 0.828 54 L CB 0.206 42.132 42.059 -0.221 0.000 1.101 54 L HN -0.115 nan 8.230 nan 0.000 0.479 55 P HA -0.144 nan 4.420 nan 0.000 0.217 55 P C -0.388 176.895 177.300 -0.029 0.000 1.151 55 P CA 1.189 64.269 63.100 -0.033 0.000 0.849 55 P CB 0.254 31.930 31.700 -0.039 0.000 0.787 56 A N -2.249 120.545 122.820 -0.043 0.000 2.527 56 A HA 0.481 4.801 4.320 0.000 0.000 0.293 56 A C -0.551 177.012 177.584 -0.035 0.000 1.117 56 A CA -0.742 51.276 52.037 -0.032 0.000 0.723 56 A CB 1.152 20.134 19.000 -0.029 0.000 1.313 56 A HN -0.284 nan 8.150 nan 0.000 0.411 57 K N 0.107 120.493 120.400 -0.024 0.000 2.355 57 K HA 0.505 4.825 4.320 0.000 0.000 0.270 57 K C -0.257 176.326 176.600 -0.028 0.000 1.003 57 K CA 0.451 56.725 56.287 -0.022 0.000 0.957 57 K CB 1.224 33.714 32.500 -0.015 0.000 0.939 57 K HN 0.988 nan 8.250 nan 0.000 0.482 58 A N 4.469 127.272 122.820 -0.028 0.000 2.465 58 A HA 0.440 4.761 4.320 0.000 0.000 0.292 58 A C -2.695 174.875 177.584 -0.024 0.000 1.041 58 A CA -1.433 50.586 52.037 -0.030 0.000 0.718 58 A CB 1.239 20.213 19.000 -0.043 0.000 1.266 58 A HN 0.351 nan 8.150 nan 0.000 0.403 59 P HA 0.227 nan 4.420 nan 0.000 0.268 59 P C -0.647 176.641 177.300 -0.020 0.000 1.204 59 P CA 0.047 63.135 63.100 -0.020 0.000 0.768 59 P CB 0.512 32.200 31.700 -0.019 0.000 0.842 60 L N 4.684 125.896 121.223 -0.019 0.000 2.272 60 L HA 0.437 4.777 4.340 0.000 0.000 0.289 60 L C -0.794 176.061 176.870 -0.025 0.000 1.032 60 L CA -0.659 54.171 54.840 -0.018 0.000 0.810 60 L CB 0.484 42.535 42.059 -0.013 0.000 1.205 60 L HN 0.263 nan 8.230 nan 0.000 0.422 61 L N 4.086 125.293 121.223 -0.028 0.000 2.342 61 L HA 0.470 4.810 4.340 0.000 0.000 0.271 61 L C -0.155 176.685 176.870 -0.050 0.000 1.008 61 L CA -0.631 54.182 54.840 -0.044 0.000 0.818 61 L CB 2.170 44.203 42.059 -0.043 0.000 1.296 61 L HN 0.571 nan 8.230 nan 0.000 0.427 62 E N 2.715 122.859 120.200 -0.094 0.000 2.259 62 E HA 0.451 4.801 4.350 0.000 0.000 0.281 62 E C -1.513 175.003 176.600 -0.140 0.000 1.027 62 E CA -0.618 55.718 56.400 -0.106 0.000 0.838 62 E CB 1.393 30.995 29.700 -0.162 0.000 1.066 62 E HN 0.371 nan 8.360 nan 0.000 0.401 63 L N 5.023 126.269 121.223 0.037 0.000 2.596 63 L HA 0.321 4.661 4.340 0.000 0.000 0.265 63 L C -1.892 175.150 176.870 0.286 0.000 0.962 63 L CA -0.497 54.427 54.840 0.141 0.000 0.891 63 L CB 1.832 43.930 42.059 0.064 0.000 1.248 63 L HN 0.518 nan 8.230 nan 0.000 0.410 64 D N 3.440 124.128 120.400 0.480 0.000 2.427 64 D HA 0.206 4.846 4.640 0.000 0.000 0.226 64 D C 1.218 177.510 176.300 -0.015 0.000 1.076 64 D CA -0.146 53.969 54.000 0.191 0.000 0.849 64 D CB 1.675 42.599 40.800 0.207 0.000 1.052 64 D HN 0.424 nan 8.370 nan 0.000 0.515 65 V N 1.995 121.830 119.914 -0.132 0.000 3.026 65 V HA -0.163 3.957 4.120 0.000 0.000 0.265 65 V C 1.326 177.329 176.094 -0.152 0.000 1.121 65 V CA 1.323 63.572 62.300 -0.084 0.000 1.142 65 V CB -0.706 31.082 31.823 -0.059 0.000 0.730 65 V HN 0.527 nan 8.190 nan 0.000 0.503 66 Q N 0.797 120.416 119.800 -0.301 0.000 2.360 66 Q HA 0.187 4.528 4.340 0.000 0.000 0.202 66 Q C 0.623 176.539 176.000 -0.140 0.000 0.915 66 Q CA 0.094 55.676 55.803 -0.368 0.000 0.943 66 Q CB 0.118 28.581 28.738 -0.459 0.000 1.064 66 Q HN 0.844 nan 8.270 nan 0.000 0.511 67 N N 0.911 119.523 118.700 -0.148 0.000 2.462 67 N HA 0.007 4.747 4.740 0.000 0.000 0.242 67 N C 0.470 175.946 175.510 -0.056 0.000 1.010 67 N CA -0.082 52.855 53.050 -0.189 0.000 0.939 67 N CB 0.822 38.967 38.487 -0.571 0.000 1.127 67 N HN -0.095 nan 8.380 nan 0.000 0.509 68 E N 2.086 122.285 120.200 -0.002 0.000 2.118 68 E HA -0.248 4.102 4.350 0.000 0.000 0.195 68 E C 1.266 177.900 176.600 0.057 0.000 0.992 68 E CA 1.353 57.782 56.400 0.049 0.000 0.804 68 E CB 0.153 29.879 29.700 0.044 0.000 0.741 68 E HN 0.726 nan 8.360 nan 0.000 0.458 69 E N -1.184 119.042 120.200 0.042 0.000 2.051 69 E HA -0.221 4.129 4.350 0.000 0.000 0.192 69 E C 1.749 178.458 176.600 0.182 0.000 0.991 69 E CA 1.053 57.507 56.400 0.091 0.000 0.799 69 E CB -0.059 29.692 29.700 0.084 0.000 0.748 69 E HN 0.372 nan 8.360 nan 0.000 0.449 70 H N 0.291 119.376 119.070 0.026 0.000 2.352 70 H HA -0.117 4.439 4.556 0.000 0.000 0.299 70 H C 2.110 177.451 175.328 0.021 0.000 1.097 70 H CA 1.250 57.313 56.048 0.024 0.000 1.311 70 H CB -0.356 29.424 29.762 0.029 0.000 1.377 70 H HN 0.190 nan 8.280 nan 0.000 0.504 71 L N -0.476 120.845 121.223 0.163 0.000 2.093 71 L HA -0.092 4.249 4.340 0.000 0.000 0.208 71 L C 2.662 179.570 176.870 0.064 0.000 1.085 71 L CA 0.918 55.815 54.840 0.095 0.000 0.755 71 L CB -0.469 41.644 42.059 0.091 0.000 0.904 71 L HN 0.253 nan 8.230 nan 0.000 0.435 72 A N -0.129 122.731 122.820 0.068 0.000 1.969 72 A HA -0.176 4.144 4.320 0.000 0.000 0.218 72 A C 2.434 180.039 177.584 0.036 0.000 1.169 72 A CA 1.910 53.975 52.037 0.048 0.000 0.635 72 A CB -0.447 18.582 19.000 0.048 0.000 0.810 72 A HN 0.509 nan 8.150 nan 0.000 0.445 73 S N -1.286 114.438 115.700 0.041 0.000 2.517 73 S HA 0.089 4.559 4.470 0.000 0.000 0.214 73 S C 1.620 176.224 174.600 0.006 0.000 0.991 73 S CA 0.552 58.766 58.200 0.022 0.000 0.906 73 S CB -0.318 62.894 63.200 0.021 0.000 0.789 73 S HN 0.300 nan 8.310 nan 0.000 0.513 74 L N 2.819 124.048 121.223 0.011 0.000 1.978 74 L HA -0.087 4.254 4.340 0.000 0.000 0.218 74 L C 2.700 179.563 176.870 -0.012 0.000 1.075 74 L CA 2.218 57.056 54.840 -0.004 0.000 0.767 74 L CB -1.367 40.696 42.059 0.006 0.000 0.890 74 L HN 0.382 nan 8.230 nan 0.000 0.434 75 A N -0.846 121.968 122.820 -0.011 0.000 1.908 75 A HA -0.137 4.184 4.320 0.000 0.000 0.218 75 A C 2.339 179.915 177.584 -0.013 0.000 1.181 75 A CA 1.841 53.868 52.037 -0.017 0.000 0.627 75 A CB -1.616 17.374 19.000 -0.018 0.000 0.818 75 A HN 0.590 nan 8.150 nan 0.000 0.445 76 G N -0.860 107.935 108.800 -0.008 0.000 2.402 76 G HA2 -0.192 3.769 3.960 0.000 0.000 0.216 76 G HA3 -0.192 3.769 3.960 0.000 0.000 0.216 76 G C 1.763 176.657 174.900 -0.011 0.000 1.162 76 G CA 0.798 45.894 45.100 -0.007 0.000 0.777 76 G HN 0.568 nan 8.290 nan 0.000 0.539 77 R N -0.268 120.222 120.500 -0.016 0.000 2.092 77 R HA 0.024 4.364 4.340 0.000 0.000 0.231 77 R C 2.614 178.901 176.300 -0.021 0.000 1.119 77 R CA 0.907 56.994 56.100 -0.022 0.000 0.970 77 R CB -0.363 29.917 30.300 -0.033 0.000 0.864 77 R HN 0.303 nan 8.270 nan 0.000 0.440 78 V N 0.382 120.284 119.914 -0.020 0.000 2.358 78 V HA -0.207 3.913 4.120 0.000 0.000 0.246 78 V C 2.084 178.168 176.094 -0.017 0.000 1.047 78 V CA 2.073 64.361 62.300 -0.020 0.000 1.035 78 V CB -0.484 31.326 31.823 -0.022 0.000 0.658 78 V HN 0.361 nan 8.190 nan 0.000 0.452 79 T N -0.356 114.189 114.554 -0.014 0.000 2.833 79 T HA -0.226 4.124 4.350 0.000 0.000 0.269 79 T C 1.869 176.563 174.700 -0.010 0.000 1.054 79 T CA 1.710 63.804 62.100 -0.011 0.000 1.135 79 T CB -0.211 68.653 68.868 -0.008 0.000 0.869 79 T HN 0.673 nan 8.240 nan 0.000 0.466 80 E N 1.088 121.281 120.200 -0.011 0.000 2.072 80 E HA -0.114 4.237 4.350 0.000 0.000 0.191 80 E C 2.368 178.961 176.600 -0.012 0.000 0.985 80 E CA 1.117 57.511 56.400 -0.011 0.000 0.801 80 E CB -0.186 29.507 29.700 -0.012 0.000 0.750 80 E HN 0.484 nan 8.360 nan 0.000 0.452 81 A N 1.718 124.529 122.820 -0.014 0.000 1.929 81 A HA -0.070 4.251 4.320 0.000 0.000 0.216 81 A C 2.215 179.791 177.584 -0.013 0.000 1.176 81 A CA 1.291 53.319 52.037 -0.015 0.000 0.628 81 A CB -0.599 18.390 19.000 -0.018 0.000 0.816 81 A HN 0.513 nan 8.150 nan 0.000 0.444 82 I N -4.155 116.407 120.570 -0.012 0.000 3.793 82 I HA 0.481 4.651 4.170 0.000 0.000 0.315 82 I C 0.828 176.940 176.117 -0.008 0.000 1.275 82 I CA 0.320 61.614 61.300 -0.010 0.000 1.214 82 I CB -0.437 37.557 38.000 -0.011 0.000 1.018 82 I HN 0.375 nan 8.210 nan 0.000 0.439 83 G N 2.017 110.812 108.800 -0.008 0.000 3.190 83 G HA2 0.094 4.054 3.960 0.000 0.000 0.686 83 G HA3 0.094 4.054 3.960 0.000 0.000 0.686 83 G C -0.078 174.820 174.900 -0.004 0.000 1.033 83 G CA -0.530 44.567 45.100 -0.006 0.000 0.797 83 G HN 0.824 nan 8.290 nan 0.000 0.567 84 A N 1.134 123.952 122.820 -0.003 0.000 2.561 84 A HA 0.671 4.991 4.320 0.000 0.000 0.234 84 A C 2.117 179.700 177.584 -0.001 0.000 1.055 84 A CA 2.374 54.410 52.037 -0.002 0.000 0.756 84 A CB 0.124 19.123 19.000 -0.001 0.000 0.986 84 A HN 3.006 nan 8.150 nan 0.000 0.505 85 G N 1.611 110.412 108.800 0.001 0.000 2.217 85 G HA2 -0.212 3.748 3.960 0.000 0.000 0.246 85 G HA3 -0.212 3.748 3.960 0.000 0.000 0.246 85 G C 0.088 174.989 174.900 0.001 0.000 0.990 85 G CA 0.251 45.352 45.100 0.002 0.000 0.627 85 G HN 0.877 nan 8.290 nan 0.000 0.522 86 N N 0.666 119.366 118.700 -0.001 0.000 2.405 86 N HA 0.617 5.357 4.740 0.000 0.000 0.299 86 N C -0.156 175.353 175.510 -0.003 0.000 1.075 86 N CA -0.163 52.886 53.050 -0.002 0.000 0.884 86 N CB 1.698 40.183 38.487 -0.004 0.000 1.194 86 N HN 0.388 nan 8.380 nan 0.000 0.491 87 K N 0.702 121.100 120.400 -0.003 0.000 2.346 87 K HA 0.557 4.877 4.320 0.000 0.000 0.238 87 K C -0.354 176.240 176.600 -0.010 0.000 1.039 87 K CA -0.776 55.507 56.287 -0.007 0.000 0.861 87 K CB 1.803 34.302 32.500 -0.001 0.000 1.278 87 K HN 0.225 nan 8.250 nan 0.000 0.460 88 L N 1.307 122.519 121.223 -0.017 0.000 2.375 88 L HA 0.156 4.497 4.340 0.000 0.000 0.271 88 L C 0.585 177.445 176.870 -0.016 0.000 1.107 88 L CA -0.032 54.797 54.840 -0.019 0.000 0.806 88 L CB 0.687 42.730 42.059 -0.028 0.000 1.146 88 L HN 0.664 nan 8.230 nan 0.000 0.447 89 D N 1.161 121.554 120.400 -0.011 0.000 2.423 89 D HA 0.187 4.827 4.640 0.000 0.000 0.208 89 D C 0.524 176.821 176.300 -0.004 0.000 1.068 89 D CA 0.368 54.364 54.000 -0.007 0.000 0.860 89 D CB 1.473 42.271 40.800 -0.002 0.000 0.992 89 D HN 0.667 nan 8.370 nan 0.000 0.504 90 G N 0.121 108.919 108.800 -0.005 0.000 2.720 90 G HA2 0.498 4.458 3.960 0.000 0.000 0.295 90 G HA3 0.498 4.458 3.960 0.000 0.000 0.295 90 G C -1.581 173.319 174.900 -0.000 0.000 1.437 90 G CA -0.329 44.773 45.100 0.003 0.000 0.886 90 G HN -0.076 nan 8.290 nan 0.000 0.509 91 V N 0.608 120.527 119.914 0.008 0.000 2.686 91 V HA 0.586 4.706 4.120 0.000 0.000 0.306 91 V C -0.593 175.535 176.094 0.057 0.000 1.065 91 V CA -0.704 61.603 62.300 0.012 0.000 0.894 91 V CB 1.935 33.744 31.823 -0.023 0.000 1.004 91 V HN 0.664 nan 8.190 nan 0.000 0.424 92 V N 4.232 124.189 119.914 0.072 0.000 2.378 92 V HA 0.408 4.528 4.120 0.000 0.000 0.288 92 V C -0.360 175.827 176.094 0.154 0.000 1.016 92 V CA -0.602 61.768 62.300 0.117 0.000 0.840 92 V CB 1.471 33.343 31.823 0.083 0.000 0.994 92 V HN 0.898 nan 8.190 nan 0.000 0.431 93 H N 3.912 123.065 119.070 0.138 0.000 2.597 93 H HA 0.420 4.976 4.556 0.000 0.000 0.303 93 H C -0.384 175.028 175.328 0.140 0.000 1.057 93 H CA 0.014 56.160 56.048 0.163 0.000 1.261 93 H CB 1.622 31.576 29.762 0.321 0.000 1.397 93 H HN 0.589 nan 8.280 nan 0.000 0.461 94 S N 7.159 122.844 115.700 -0.026 0.000 2.327 94 S HA 0.366 4.836 4.470 0.000 0.000 0.203 94 S C -0.494 174.073 174.600 -0.056 0.000 1.326 94 S CA -0.541 57.684 58.200 0.043 0.000 1.248 94 S CB -0.658 62.583 63.200 0.068 0.000 1.199 94 S HN 0.581 nan 8.310 nan 0.000 0.422 95 I N 1.687 122.129 120.570 -0.213 0.000 2.433 95 I HA 0.715 4.886 4.170 0.000 0.000 0.292 95 I C 0.390 176.546 176.117 0.064 0.000 1.001 95 I CA -0.728 60.472 61.300 -0.166 0.000 1.119 95 I CB 2.136 39.884 38.000 -0.420 0.000 1.289 95 I HN 0.470 nan 8.210 nan 0.000 0.438 96 G N 5.255 114.116 108.800 0.101 0.000 2.742 96 G HA2 0.690 4.651 3.960 0.000 0.000 0.296 96 G HA3 0.690 4.651 3.960 0.000 0.000 0.296 96 G C -2.037 172.998 174.900 0.224 0.000 1.436 96 G CA -0.385 44.812 45.100 0.162 0.000 0.928 96 G HN 0.402 nan 8.290 nan 0.000 0.520 97 F N 1.273 121.237 119.950 0.024 0.000 2.708 97 F HA 0.778 5.306 4.527 0.000 0.000 0.309 97 F C -1.640 174.163 175.800 0.005 0.000 1.120 97 F CA -1.023 56.981 58.000 0.007 0.000 0.978 97 F CB 2.383 41.364 39.000 -0.031 0.000 1.283 97 F HN 0.693 nan 8.300 nan 0.000 0.439 98 M N 7.098 126.027 119.600 -1.118 0.000 2.294 98 M HA 0.543 5.024 4.480 0.000 0.000 0.280 98 M C -2.943 172.763 176.300 -0.989 0.000 1.085 98 M CA -1.779 53.062 55.300 -0.766 0.000 0.969 98 M CB 1.996 34.403 32.600 -0.321 0.000 1.770 98 M HN 0.249 nan 8.290 nan 0.000 0.485 99 P HA 0.156 nan 4.420 nan 0.000 0.269 99 P C -0.154 177.025 177.300 -0.201 0.000 1.217 99 P CA 0.014 62.925 63.100 -0.314 0.000 0.783 99 P CB 0.473 32.118 31.700 -0.092 0.000 0.898 100 Q N 0.359 120.100 119.800 -0.098 0.000 2.234 100 Q HA -0.164 4.177 4.340 0.000 0.000 0.206 100 Q C 1.652 177.639 176.000 -0.022 0.000 0.980 100 Q CA 2.016 57.792 55.803 -0.046 0.000 0.869 100 Q CB -0.767 27.968 28.738 -0.006 0.000 0.912 100 Q HN 0.656 nan 8.270 nan 0.000 0.436 101 T N -2.975 111.560 114.554 -0.031 0.000 3.035 101 T HA -0.025 4.326 4.350 0.000 0.000 0.268 101 T C 1.639 176.345 174.700 0.009 0.000 1.109 101 T CA 0.986 63.078 62.100 -0.014 0.000 1.119 101 T CB -0.074 68.769 68.868 -0.042 0.000 0.900 101 T HN 0.333 nan 8.240 nan 0.000 0.503 102 G N 0.030 108.824 108.800 -0.009 0.000 3.088 102 G HA2 0.563 4.523 3.960 0.000 0.000 0.217 102 G HA3 0.563 4.523 3.960 0.000 0.000 0.217 102 G C 0.246 175.248 174.900 0.170 0.000 1.159 102 G CA -0.408 44.757 45.100 0.107 0.000 0.760 102 G HN 0.452 nan 8.290 nan 0.000 0.550 103 M N -1.759 117.889 119.600 0.079 0.000 2.779 103 M HA 0.576 5.056 4.480 0.000 0.000 0.277 103 M C 0.710 177.057 176.300 0.077 0.000 1.284 103 M CA 0.000 55.346 55.300 0.076 0.000 0.801 103 M CB 1.921 34.535 32.600 0.024 0.000 1.712 103 M HN 0.304 nan 8.290 nan 0.000 0.453 104 G N 0.817 109.667 108.800 0.083 0.000 2.539 104 G HA2 -0.252 3.708 3.960 0.000 0.000 0.256 104 G HA3 -0.252 3.708 3.960 0.000 0.000 0.256 104 G C 0.217 175.159 174.900 0.070 0.000 1.233 104 G CA 0.254 45.395 45.100 0.068 0.000 0.936 104 G HN 1.108 nan 8.290 nan 0.000 0.571 105 I N -0.756 119.847 120.570 0.056 0.000 3.251 105 I HA 0.249 4.420 4.170 0.000 0.000 0.277 105 I C 0.884 177.037 176.117 0.060 0.000 1.268 105 I CA 0.817 62.148 61.300 0.052 0.000 1.449 105 I CB -0.331 37.693 38.000 0.041 0.000 1.083 105 I HN 0.371 nan 8.210 nan 0.000 0.464 106 N N 3.447 122.187 118.700 0.067 0.000 2.447 106 N HA 0.153 4.893 4.740 0.000 0.000 0.263 106 N C -2.380 173.192 175.510 0.102 0.000 1.226 106 N CA -1.136 51.959 53.050 0.075 0.000 0.906 106 N CB 0.217 38.745 38.487 0.068 0.000 1.060 106 N HN 0.035 nan 8.380 nan 0.000 0.468 107 P HA -0.069 nan 4.420 nan 0.000 0.263 107 P C 0.294 177.706 177.300 0.186 0.000 1.175 107 P CA 0.072 63.243 63.100 0.119 0.000 0.761 107 P CB 0.228 32.001 31.700 0.121 0.000 0.794 108 F N 3.406 123.349 119.950 -0.012 0.000 2.120 108 F HA -0.221 4.307 4.527 0.000 0.000 0.300 108 F C 1.592 177.604 175.800 0.353 0.000 1.095 108 F CA 1.702 59.731 58.000 0.049 0.000 1.249 108 F CB -0.399 38.435 39.000 -0.276 0.000 0.995 108 F HN 0.200 nan 8.300 nan 0.000 0.480 109 F N 0.412 120.523 119.950 0.268 0.000 2.604 109 F HA -0.056 4.471 4.527 0.000 0.000 0.298 109 F C 1.843 177.695 175.800 0.086 0.000 1.131 109 F CA 0.684 58.785 58.000 0.170 0.000 1.457 109 F CB -0.995 38.109 39.000 0.174 0.000 1.095 109 F HN 0.005 nan 8.300 nan 0.000 0.574 110 D N -0.081 120.470 120.400 0.252 0.000 2.339 110 D HA 0.156 4.796 4.640 0.000 0.000 0.217 110 D C 0.872 177.196 176.300 0.041 0.000 1.050 110 D CA 0.196 54.275 54.000 0.130 0.000 0.856 110 D CB -0.076 40.792 40.800 0.113 0.000 0.922 110 D HN 0.046 nan 8.370 nan 0.000 0.518 111 A N 2.051 124.869 122.820 -0.004 0.000 2.347 111 A HA 0.428 4.748 4.320 0.000 0.000 0.287 111 A C -2.228 175.205 177.584 -0.252 0.000 1.199 111 A CA -1.036 50.894 52.037 -0.180 0.000 0.851 111 A CB 0.151 18.903 19.000 -0.413 0.000 1.118 111 A HN -0.102 nan 8.150 nan 0.000 0.525 112 P HA 0.044 nan 4.420 nan 0.000 0.271 112 P C 0.350 177.525 177.300 -0.208 0.000 1.216 112 P CA -0.093 62.923 63.100 -0.139 0.000 0.776 112 P CB 0.328 31.972 31.700 -0.093 0.000 0.881 113 Y N 3.352 123.498 120.300 -0.256 0.000 2.315 113 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 113 Y C 2.201 177.974 175.900 -0.212 0.000 1.154 113 Y CA 1.922 59.851 58.100 -0.285 0.000 1.229 113 Y CB -0.851 37.485 38.460 -0.207 0.000 0.980 113 Y HN 0.435 nan 8.280 nan 0.000 0.540 114 A N -0.106 122.571 122.820 -0.237 0.000 1.940 114 A HA -0.199 4.121 4.320 0.000 0.000 0.219 114 A C 1.977 179.394 177.584 -0.278 0.000 1.176 114 A CA 2.054 53.945 52.037 -0.243 0.000 0.631 114 A CB -0.690 18.245 19.000 -0.108 0.000 0.814 114 A HN 0.485 nan 8.150 nan 0.000 0.446 115 D N -0.441 119.806 120.400 -0.255 0.000 2.123 115 D HA -0.065 4.575 4.640 0.000 0.000 0.200 115 D C 2.122 178.247 176.300 -0.292 0.000 0.976 115 D CA 1.318 55.193 54.000 -0.209 0.000 0.831 115 D CB -0.440 40.253 40.800 -0.180 0.000 0.974 115 D HN 0.209 nan 8.370 nan 0.000 0.469 116 V N 0.747 120.375 119.914 -0.477 0.000 2.295 116 V HA -0.224 3.896 4.120 0.000 0.000 0.246 116 V C 2.595 178.424 176.094 -0.441 0.000 1.049 116 V CA 1.881 63.870 62.300 -0.519 0.000 1.024 116 V CB -0.623 30.720 31.823 -0.801 0.000 0.648 116 V HN 0.190 nan 8.190 nan 0.000 0.447 117 S N -0.614 114.648 115.700 -0.729 0.000 2.383 117 S HA -0.295 4.175 4.470 0.000 0.000 0.229 117 S C 2.141 176.620 174.600 -0.202 0.000 1.030 117 S CA 2.229 60.090 58.200 -0.564 0.000 1.002 117 S CB -0.310 62.429 63.200 -0.769 0.000 0.829 117 S HN 0.626 nan 8.310 nan 0.000 0.467 118 K N 0.040 120.351 120.400 -0.147 0.000 2.097 118 K HA -0.041 4.279 4.320 0.000 0.000 0.205 118 K C 2.147 178.805 176.600 0.096 0.000 1.050 118 K CA 1.355 57.649 56.287 0.011 0.000 0.938 118 K CB -0.803 31.723 32.500 0.043 0.000 0.718 118 K HN 0.435 nan 8.250 nan 0.000 0.442 119 G N 1.483 110.310 108.800 0.045 0.000 2.402 119 G HA2 -0.173 3.788 3.960 0.000 0.000 0.216 119 G HA3 -0.173 3.788 3.960 0.000 0.000 0.216 119 G C 1.407 176.367 174.900 0.099 0.000 1.162 119 G CA 0.565 45.709 45.100 0.073 0.000 0.777 119 G HN 0.192 nan 8.290 nan 0.000 0.539 120 I N 0.552 121.163 120.570 0.068 0.000 2.315 120 I HA -0.091 4.079 4.170 0.000 0.000 0.248 120 I C 2.162 178.397 176.117 0.197 0.000 1.117 120 I CA 1.150 62.520 61.300 0.117 0.000 1.404 120 I CB -1.537 36.514 38.000 0.085 0.000 1.071 120 I HN 0.375 nan 8.210 nan 0.000 0.419 121 H N 0.935 120.029 119.070 0.040 0.000 2.290 121 H HA -0.135 4.421 4.556 0.001 0.000 0.298 121 H C 2.449 177.859 175.328 0.137 0.000 1.087 121 H CA 1.760 57.843 56.048 0.057 0.000 1.291 121 H CB 0.250 29.983 29.762 -0.049 0.000 1.369 121 H HN 0.175 nan 8.280 nan 0.000 0.492 122 I N -0.141 120.536 120.570 0.177 0.000 2.286 122 I HA -0.190 3.981 4.170 0.000 0.000 0.245 122 I C 2.267 178.505 176.117 0.202 0.000 1.104 122 I CA 1.023 62.373 61.300 0.084 0.000 1.397 122 I CB -0.040 37.964 38.000 0.006 0.000 1.072 122 I HN 0.227 nan 8.210 nan 0.000 0.417 123 S N 0.126 115.954 115.700 0.214 0.000 2.458 123 S HA 0.179 4.650 4.470 0.000 0.000 0.223 123 S C 1.732 176.458 174.600 0.211 0.000 1.019 123 S CA 0.850 59.185 58.200 0.225 0.000 0.937 123 S CB 0.327 63.625 63.200 0.163 0.000 0.788 123 S HN 0.511 nan 8.310 nan 0.000 0.511 124 A N -0.082 122.863 122.820 0.208 0.000 1.989 124 A HA 0.343 4.663 4.320 0.000 0.000 0.201 124 A C 1.646 179.356 177.584 0.210 0.000 1.720 124 A CA -0.006 52.129 52.037 0.164 0.000 0.956 124 A CB -1.036 18.053 19.000 0.149 0.000 1.094 124 A HN 0.355 nan 8.150 nan 0.000 0.561 125 Y N 2.506 122.889 120.300 0.138 0.000 2.207 125 Y HA -0.249 4.301 4.550 0.000 0.000 0.287 125 Y C 2.735 178.737 175.900 0.171 0.000 1.156 125 Y CA 2.287 60.463 58.100 0.126 0.000 1.182 125 Y CB -0.100 38.405 38.460 0.075 0.000 0.979 125 Y HN 0.409 nan 8.280 nan 0.000 0.521 126 S N -1.143 114.778 115.700 0.368 0.000 2.442 126 S HA -0.287 4.183 4.470 0.000 0.000 0.236 126 S C 1.879 176.585 174.600 0.176 0.000 1.007 126 S CA 1.141 59.516 58.200 0.291 0.000 0.965 126 S CB -1.226 62.181 63.200 0.345 0.000 0.773 126 S HN 0.649 nan 8.310 nan 0.000 0.504 127 Y N 2.454 122.698 120.300 -0.094 0.000 2.200 127 Y HA 0.088 4.638 4.550 0.001 0.000 0.290 127 Y C 2.610 178.415 175.900 -0.158 0.000 1.137 127 Y CA 0.753 58.680 58.100 -0.289 0.000 1.163 127 Y CB -0.906 37.309 38.460 -0.410 0.000 0.988 127 Y HN 0.356 nan 8.280 nan 0.000 0.518 128 A N -1.209 121.519 122.820 -0.153 0.000 1.929 128 A HA -0.112 4.209 4.320 0.000 0.000 0.216 128 A C 2.402 179.817 177.584 -0.280 0.000 1.176 128 A CA 1.671 53.556 52.037 -0.254 0.000 0.628 128 A CB -0.987 17.816 19.000 -0.329 0.000 0.816 128 A HN 0.439 nan 8.150 nan 0.000 0.444 129 S N -0.258 115.271 115.700 -0.284 0.000 2.368 129 S HA -0.166 4.304 4.470 0.000 0.000 0.225 129 S C 2.026 176.579 174.600 -0.078 0.000 1.030 129 S CA 1.812 59.928 58.200 -0.139 0.000 0.999 129 S CB -0.383 62.833 63.200 0.027 0.000 0.844 129 S HN 0.572 nan 8.310 nan 0.000 0.459 130 M N 0.822 120.379 119.600 -0.071 0.000 2.175 130 M HA -0.042 4.438 4.480 0.000 0.000 0.264 130 M C 2.488 178.699 176.300 -0.148 0.000 1.063 130 M CA 1.245 56.505 55.300 -0.067 0.000 1.119 130 M CB -0.492 32.110 32.600 0.004 0.000 1.377 130 M HN 0.407 nan 8.290 nan 0.000 0.415 131 A N 0.464 123.137 122.820 -0.245 0.000 1.898 131 A HA -0.198 4.122 4.320 0.000 0.000 0.216 131 A C 2.127 179.593 177.584 -0.196 0.000 1.181 131 A CA 1.860 53.739 52.037 -0.262 0.000 0.620 131 A CB -0.628 18.176 19.000 -0.326 0.000 0.819 131 A HN 0.448 nan 8.150 nan 0.000 0.442 132 K N -0.229 120.079 120.400 -0.153 0.000 2.063 132 K HA -0.116 4.204 4.320 0.000 0.000 0.208 132 K C 2.084 178.629 176.600 -0.091 0.000 1.048 132 K CA 1.364 57.588 56.287 -0.104 0.000 0.928 132 K CB -0.319 32.136 32.500 -0.074 0.000 0.713 132 K HN 0.359 nan 8.250 nan 0.000 0.442 133 A N 0.815 123.588 122.820 -0.078 0.000 1.929 133 A HA -0.017 4.303 4.320 0.000 0.000 0.216 133 A C 1.988 179.524 177.584 -0.080 0.000 1.176 133 A CA 1.015 53.019 52.037 -0.055 0.000 0.628 133 A CB -0.257 18.727 19.000 -0.027 0.000 0.816 133 A HN 0.319 nan 8.150 nan 0.000 0.444 134 L N -0.994 120.160 121.223 -0.115 0.000 2.416 134 L HA 0.127 4.467 4.340 0.000 0.000 0.216 134 L C 2.201 178.951 176.870 -0.200 0.000 1.098 134 L CA 0.039 54.802 54.840 -0.128 0.000 0.840 134 L CB -0.330 41.664 42.059 -0.108 0.000 0.981 134 L HN 0.281 nan 8.230 nan 0.000 0.462 135 L N 0.660 121.697 121.223 -0.310 0.000 2.081 135 L HA -0.176 4.164 4.340 0.000 0.000 0.212 135 L C -0.256 176.255 176.870 -0.598 0.000 1.080 135 L CA 1.596 56.085 54.840 -0.585 0.000 0.754 135 L CB -1.466 40.055 42.059 -0.897 0.000 0.893 135 L HN 0.221 nan 8.230 nan 0.000 0.433 136 P HA -0.145 nan 4.420 nan 0.000 0.223 136 P C 0.925 178.203 177.300 -0.037 0.000 1.144 136 P CA 1.312 64.362 63.100 -0.083 0.000 0.783 136 P CB -0.043 31.644 31.700 -0.021 0.000 0.771 137 I N -6.980 113.542 120.570 -0.081 0.000 3.569 137 I HA 0.376 4.546 4.170 0.000 0.000 0.334 137 I C -0.090 175.997 176.117 -0.049 0.000 1.570 137 I CA -0.260 61.015 61.300 -0.041 0.000 1.082 137 I CB -0.191 37.789 38.000 -0.034 0.000 1.323 137 I HN -0.269 nan 8.210 nan 0.000 0.489 138 M N 1.333 120.892 119.600 -0.068 0.000 2.456 138 M HA 0.461 4.941 4.480 0.000 0.000 0.324 138 M C -0.548 175.754 176.300 0.003 0.000 1.124 138 M CA -0.509 54.760 55.300 -0.052 0.000 0.959 138 M CB 1.847 34.386 32.600 -0.101 0.000 1.692 138 M HN 0.128 nan 8.290 nan 0.000 0.444 139 N N 2.221 120.925 118.700 0.007 0.000 2.513 139 N HA 0.423 5.163 4.740 0.000 0.000 0.274 139 N C -2.539 172.990 175.510 0.032 0.000 1.189 139 N CA -1.292 51.772 53.050 0.023 0.000 0.975 139 N CB 0.402 38.894 38.487 0.009 0.000 1.157 139 N HN 0.245 nan 8.380 nan 0.000 0.465 140 P HA 0.104 nan 4.420 nan 0.000 0.268 140 P C 0.694 178.001 177.300 0.011 0.000 1.205 140 P CA 0.567 63.688 63.100 0.035 0.000 0.771 140 P CB 0.446 32.160 31.700 0.023 0.000 0.858 141 G N 1.397 110.201 108.800 0.008 0.000 2.175 141 G HA2 -0.158 3.802 3.960 0.000 0.000 0.244 141 G HA3 -0.158 3.802 3.960 0.000 0.000 0.244 141 G C 0.659 175.555 174.900 -0.008 0.000 0.982 141 G CA -0.201 44.892 45.100 -0.012 0.000 0.641 141 G HN 0.881 nan 8.290 nan 0.000 0.527 142 G N -0.565 108.238 108.800 0.004 0.000 2.683 142 G HA2 0.562 4.522 3.960 0.000 0.000 0.260 142 G HA3 0.562 4.522 3.960 0.000 0.000 0.260 142 G C 0.119 175.022 174.900 0.005 0.000 1.238 142 G CA 0.935 46.035 45.100 0.000 0.000 0.934 142 G HN 1.460 nan 8.290 nan 0.000 0.534 143 S N -1.179 114.524 115.700 0.006 0.000 2.566 143 S HA 0.538 5.009 4.470 0.000 0.000 0.273 143 S C -0.891 173.723 174.600 0.022 0.000 1.157 143 S CA -0.757 57.455 58.200 0.020 0.000 0.938 143 S CB 0.796 64.014 63.200 0.031 0.000 1.087 143 S HN 0.466 nan 8.310 nan 0.000 0.474 144 I N 4.257 124.847 120.570 0.033 0.000 2.378 144 I HA 0.578 4.748 4.170 0.000 0.000 0.291 144 I C -0.835 175.367 176.117 0.141 0.000 0.992 144 I CA -0.905 60.421 61.300 0.043 0.000 1.154 144 I CB 1.953 39.925 38.000 -0.047 0.000 1.315 144 I HN 0.329 nan 8.210 nan 0.000 0.448 145 V N 4.614 124.635 119.914 0.177 0.000 2.656 145 V HA 0.777 4.897 4.120 0.000 0.000 0.307 145 V C 0.261 176.529 176.094 0.289 0.000 1.051 145 V CA -0.482 61.936 62.300 0.198 0.000 0.893 145 V CB 1.877 33.774 31.823 0.123 0.000 0.999 145 V HN 0.903 nan 8.190 nan 0.000 0.426 146 G N 3.539 112.460 108.800 0.201 0.000 2.533 146 G HA2 0.702 4.663 3.960 0.000 0.000 0.304 146 G HA3 0.702 4.663 3.960 0.000 0.000 0.304 146 G C -0.997 173.931 174.900 0.046 0.000 1.263 146 G CA -0.866 44.320 45.100 0.143 0.000 0.964 146 G HN 0.369 nan 8.290 nan 0.000 0.479 147 M N 1.422 121.091 119.600 0.114 0.000 2.264 147 M HA 0.440 4.920 4.480 0.000 0.000 0.352 147 M C -0.937 175.397 176.300 0.057 0.000 1.173 147 M CA -0.890 54.461 55.300 0.085 0.000 1.075 147 M CB 1.324 33.999 32.600 0.125 0.000 1.621 147 M HN 0.584 nan 8.290 nan 0.000 0.457 148 D N 1.515 121.938 120.400 0.039 0.000 2.547 148 D HA 0.548 5.189 4.640 0.000 0.000 0.231 148 D C -1.991 174.407 176.300 0.164 0.000 1.099 148 D CA -0.348 53.685 54.000 0.055 0.000 0.901 148 D CB 1.914 42.673 40.800 -0.068 0.000 1.478 148 D HN 0.473 nan 8.370 nan 0.000 0.471 149 F N 1.858 121.827 119.950 0.032 0.000 2.577 149 F HA 0.211 4.739 4.527 0.000 0.000 0.344 149 F C -0.308 175.541 175.800 0.082 0.000 1.145 149 F CA -1.052 56.960 58.000 0.020 0.000 0.996 149 F CB 1.125 40.117 39.000 -0.014 0.000 1.248 149 F HN 0.174 nan 8.300 nan 0.000 0.447 150 D N 8.361 128.593 120.400 -0.279 0.000 3.167 150 D HA -0.082 4.558 4.640 0.000 0.000 0.232 150 D C -1.757 174.457 176.300 -0.144 0.000 1.231 150 D CA -0.457 53.451 54.000 -0.154 0.000 0.845 150 D CB 0.893 41.642 40.800 -0.085 0.000 1.157 150 D HN 0.288 nan 8.370 nan 0.000 0.576 151 P HA 0.099 nan 4.420 nan 0.000 0.274 151 P C 0.719 178.036 177.300 0.028 0.000 1.352 151 P CA -0.229 62.910 63.100 0.064 0.000 0.947 151 P CB 0.462 32.234 31.700 0.120 0.000 1.437 152 S N 0.171 115.875 115.700 0.008 0.000 2.420 152 S HA -0.080 4.391 4.470 0.000 0.000 0.237 152 S C 1.029 175.618 174.600 -0.019 0.000 1.023 152 S CA 1.049 59.250 58.200 0.001 0.000 0.991 152 S CB -0.249 62.952 63.200 0.001 0.000 0.792 152 S HN 0.335 nan 8.310 nan 0.000 0.488 153 R N -0.487 119.994 120.500 -0.032 0.000 2.795 153 R HA 0.676 5.017 4.340 0.000 0.000 0.275 153 R C -0.634 175.645 176.300 -0.035 0.000 0.981 153 R CA -0.564 55.509 56.100 -0.045 0.000 0.917 153 R CB 1.615 31.877 30.300 -0.062 0.000 1.202 153 R HN 0.168 nan 8.270 nan 0.000 0.469 154 A N 2.604 125.389 122.820 -0.057 0.000 2.296 154 A HA 0.707 5.027 4.320 0.000 0.000 0.264 154 A C 0.003 177.567 177.584 -0.033 0.000 1.097 154 A CA -0.300 51.697 52.037 -0.066 0.000 0.811 154 A CB 0.446 19.356 19.000 -0.151 0.000 1.072 154 A HN 0.794 nan 8.150 nan 0.000 0.495 155 M N -1.483 118.115 119.600 -0.003 0.000 2.682 155 M HA 0.581 5.062 4.480 0.000 0.000 0.272 155 M C -3.083 173.239 176.300 0.036 0.000 1.232 155 M CA -1.774 53.544 55.300 0.029 0.000 0.849 155 M CB 0.968 33.620 32.600 0.085 0.000 1.695 155 M HN 0.238 nan 8.290 nan 0.000 0.481 156 P HA 0.386 nan 4.420 nan 0.000 0.269 156 P C 0.410 177.764 177.300 0.090 0.000 1.209 156 P CA 1.120 64.242 63.100 0.037 0.000 0.776 156 P CB 0.938 32.656 31.700 0.031 0.000 0.876 157 A N 1.738 124.607 122.820 0.082 0.000 3.310 157 A HA -0.366 3.954 4.320 0.000 0.000 0.240 157 A C 1.772 179.470 177.584 0.189 0.000 0.530 157 A CA 2.040 54.148 52.037 0.118 0.000 1.129 157 A CB -2.921 16.141 19.000 0.103 0.000 1.333 157 A HN 0.572 nan 8.150 nan 0.000 0.674 158 Y N 1.466 121.803 120.300 0.062 0.000 2.315 158 Y HA -0.172 4.378 4.550 0.001 0.000 0.288 158 Y C 1.545 177.503 175.900 0.098 0.000 1.154 158 Y CA 1.752 59.904 58.100 0.086 0.000 1.229 158 Y CB -0.326 38.217 38.460 0.137 0.000 0.980 158 Y HN 0.699 nan 8.280 nan 0.000 0.540 159 N N -1.238 117.526 118.700 0.106 0.000 1.167 159 N HA -0.392 4.348 4.740 0.000 0.000 0.140 159 N C 1.003 176.503 175.510 -0.018 0.000 0.473 159 N CA 2.349 55.438 53.050 0.066 0.000 0.991 159 N CB -1.747 36.883 38.487 0.238 0.000 1.437 159 N HN 0.509 nan 8.380 nan 0.000 0.473 160 W N 0.222 121.597 121.300 0.125 0.000 2.465 160 W HA 0.086 4.747 4.660 0.001 0.000 0.268 160 W C 2.552 178.994 176.519 -0.128 0.000 1.242 160 W CA 0.639 57.998 57.345 0.024 0.000 1.248 160 W CB -0.308 29.105 29.460 -0.077 0.000 1.118 160 W HN 0.369 nan 8.180 nan 0.000 0.587 161 M N 0.276 119.773 119.600 -0.172 0.000 2.229 161 M HA -0.124 4.356 4.480 0.000 0.000 0.264 161 M C 1.880 177.877 176.300 -0.505 0.000 1.063 161 M CA 1.902 56.945 55.300 -0.430 0.000 1.114 161 M CB -0.953 31.167 32.600 -0.800 0.000 1.387 161 M HN -0.178 nan 8.290 nan 0.000 0.420 162 T N -0.648 113.585 114.554 -0.534 0.000 2.708 162 T HA -0.112 4.238 4.350 0.000 0.000 0.266 162 T C 1.868 176.586 174.700 0.030 0.000 1.037 162 T CA 1.737 63.798 62.100 -0.064 0.000 1.146 162 T CB -0.734 68.193 68.868 0.098 0.000 0.865 162 T HN 0.243 nan 8.240 nan 0.000 0.435 163 V N 1.868 121.801 119.914 0.032 0.000 2.343 163 V HA -0.166 3.954 4.120 0.000 0.000 0.247 163 V C 2.968 179.147 176.094 0.141 0.000 1.051 163 V CA 1.630 64.001 62.300 0.117 0.000 1.036 163 V CB -1.298 30.663 31.823 0.230 0.000 0.654 163 V HN 0.560 nan 8.190 nan 0.000 0.451 164 A N -0.456 122.439 122.820 0.126 0.000 1.902 164 A HA -0.196 4.124 4.320 0.000 0.000 0.217 164 A C 2.280 179.924 177.584 0.101 0.000 1.181 164 A CA 1.603 53.709 52.037 0.116 0.000 0.623 164 A CB -0.379 18.673 19.000 0.086 0.000 0.818 164 A HN 0.398 nan 8.150 nan 0.000 0.443 165 K N 0.181 120.641 120.400 0.099 0.000 2.097 165 K HA 0.002 4.322 4.320 0.000 0.000 0.205 165 K C 2.255 178.906 176.600 0.085 0.000 1.050 165 K CA 1.295 57.650 56.287 0.115 0.000 0.938 165 K CB -0.606 32.017 32.500 0.205 0.000 0.718 165 K HN 0.443 nan 8.250 nan 0.000 0.442 166 S N 1.143 116.897 115.700 0.091 0.000 2.368 166 S HA -0.122 4.348 4.470 0.000 0.000 0.225 166 S C 2.067 176.714 174.600 0.078 0.000 1.030 166 S CA 1.234 59.480 58.200 0.077 0.000 0.999 166 S CB -0.150 63.096 63.200 0.078 0.000 0.844 166 S HN 0.437 nan 8.310 nan 0.000 0.459 167 A N 1.343 124.219 122.820 0.093 0.000 1.902 167 A HA -0.038 4.283 4.320 0.000 0.000 0.217 167 A C 2.104 179.733 177.584 0.075 0.000 1.181 167 A CA 1.360 53.455 52.037 0.098 0.000 0.623 167 A CB -0.745 18.327 19.000 0.120 0.000 0.818 167 A HN 0.429 nan 8.150 nan 0.000 0.443 168 L N 0.344 121.596 121.223 0.049 0.000 2.042 168 L HA -0.190 4.150 4.340 0.000 0.000 0.210 168 L C 2.128 178.961 176.870 -0.062 0.000 1.076 168 L CA 2.502 57.328 54.840 -0.024 0.000 0.749 168 L CB -0.681 41.341 42.059 -0.061 0.000 0.893 168 L HN 0.536 nan 8.230 nan 0.000 0.432 169 E N -1.272 118.913 120.200 -0.025 0.000 2.110 169 E HA -0.206 4.144 4.350 0.000 0.000 0.193 169 E C 2.249 178.868 176.600 0.032 0.000 0.988 169 E CA 1.233 57.617 56.400 -0.026 0.000 0.804 169 E CB -0.174 29.524 29.700 -0.003 0.000 0.745 169 E HN 0.529 nan 8.360 nan 0.000 0.458 170 S N 0.109 115.859 115.700 0.083 0.000 2.368 170 S HA -0.106 4.365 4.470 0.000 0.000 0.224 170 S C 2.127 176.884 174.600 0.262 0.000 1.029 170 S CA 0.638 58.940 58.200 0.171 0.000 0.988 170 S CB -0.018 63.282 63.200 0.166 0.000 0.838 170 S HN 0.051 nan 8.310 nan 0.000 0.462 171 V N 2.704 122.724 119.914 0.177 0.000 2.332 171 V HA -0.179 3.941 4.120 0.000 0.000 0.248 171 V C 2.378 178.618 176.094 0.243 0.000 1.055 171 V CA 2.148 64.570 62.300 0.203 0.000 1.038 171 V CB -1.072 30.831 31.823 0.132 0.000 0.651 171 V HN 0.595 nan 8.190 nan 0.000 0.450 172 N N 0.417 119.193 118.700 0.127 0.000 2.149 172 N HA -0.225 4.515 4.740 0.000 0.000 0.188 172 N C 1.885 177.472 175.510 0.128 0.000 1.019 172 N CA 1.640 54.768 53.050 0.130 0.000 0.857 172 N CB -0.251 38.181 38.487 -0.093 0.000 0.997 172 N HN 0.326 nan 8.380 nan 0.000 0.426 173 R N -1.333 119.218 120.500 0.085 0.000 2.096 173 R HA 0.001 4.342 4.340 0.000 0.000 0.235 173 R C 1.608 177.832 176.300 -0.127 0.000 1.127 173 R CA 1.539 57.617 56.100 -0.036 0.000 0.968 173 R CB -0.332 29.916 30.300 -0.087 0.000 0.861 173 R HN 0.280 nan 8.270 nan 0.000 0.440 174 F N -1.248 118.731 119.950 0.048 0.000 2.335 174 F HA -0.053 4.474 4.527 0.000 0.000 0.296 174 F C 2.098 177.923 175.800 0.043 0.000 1.091 174 F CA 0.560 58.585 58.000 0.042 0.000 1.399 174 F CB -0.157 38.864 39.000 0.036 0.000 1.067 174 F HN -0.197 nan 8.300 nan 0.000 0.520 175 V N -0.040 120.004 119.914 0.216 0.000 2.490 175 V HA -0.295 3.825 4.120 0.000 0.000 0.250 175 V C 2.552 178.697 176.094 0.085 0.000 1.061 175 V CA 1.685 64.060 62.300 0.125 0.000 1.064 175 V CB -1.253 30.640 31.823 0.117 0.000 0.670 175 V HN 0.346 nan 8.190 nan 0.000 0.461 176 A N 0.072 122.939 122.820 0.079 0.000 1.933 176 A HA -0.228 4.092 4.320 0.000 0.000 0.218 176 A C 2.377 179.979 177.584 0.030 0.000 1.175 176 A CA 1.753 53.816 52.037 0.045 0.000 0.628 176 A CB -0.447 18.565 19.000 0.021 0.000 0.814 176 A HN 0.532 nan 8.150 nan 0.000 0.444 177 R N -0.507 120.001 120.500 0.013 0.000 2.081 177 R HA -0.100 4.240 4.340 0.000 0.000 0.235 177 R C 2.024 178.360 176.300 0.059 0.000 1.131 177 R CA 1.379 57.487 56.100 0.012 0.000 0.960 177 R CB -0.260 30.034 30.300 -0.011 0.000 0.856 177 R HN 0.479 nan 8.270 nan 0.000 0.436 178 E N 0.724 120.978 120.200 0.091 0.000 2.072 178 E HA -0.096 4.255 4.350 0.000 0.000 0.190 178 E C 2.039 178.752 176.600 0.188 0.000 0.982 178 E CA 1.281 57.757 56.400 0.128 0.000 0.803 178 E CB -0.313 29.457 29.700 0.117 0.000 0.755 178 E HN 0.318 nan 8.360 nan 0.000 0.453 179 A N 1.288 124.185 122.820 0.128 0.000 1.933 179 A HA -0.080 4.241 4.320 0.000 0.000 0.218 179 A C 2.482 180.170 177.584 0.173 0.000 1.175 179 A CA 1.822 53.943 52.037 0.140 0.000 0.628 179 A CB -1.126 17.900 19.000 0.043 0.000 0.814 179 A HN 0.331 nan 8.150 nan 0.000 0.444 180 G N -0.053 108.808 108.800 0.102 0.000 2.450 180 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 180 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 180 G C 1.555 176.488 174.900 0.054 0.000 1.130 180 G CA 1.098 46.236 45.100 0.064 0.000 0.760 180 G HN 0.632 nan 8.290 nan 0.000 0.557 181 K N -0.778 119.655 120.400 0.054 0.000 2.280 181 K HA -0.043 4.277 4.320 0.000 0.000 0.202 181 K C 1.245 177.727 176.600 -0.196 0.000 1.047 181 K CA 0.790 57.025 56.287 -0.086 0.000 0.942 181 K CB -0.096 32.312 32.500 -0.154 0.000 0.739 181 K HN 0.516 nan 8.250 nan 0.000 0.457 182 Y N -0.319 119.975 120.300 -0.010 0.000 2.507 182 Y HA 0.212 4.762 4.550 0.000 0.000 0.254 182 Y C 1.205 177.097 175.900 -0.013 0.000 1.171 182 Y CA -0.035 58.059 58.100 -0.011 0.000 1.238 182 Y CB 0.898 39.350 38.460 -0.014 0.000 1.148 182 Y HN 0.156 nan 8.280 nan 0.000 0.525 183 G N 0.759 109.622 108.800 0.105 0.000 2.176 183 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 183 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 183 G C -0.351 174.585 174.900 0.061 0.000 1.024 183 G CA 0.324 45.459 45.100 0.058 0.000 0.755 183 G HN 0.149 nan 8.290 nan 0.000 0.507 184 V N 0.035 120.000 119.914 0.085 0.000 2.581 184 V HA 0.629 4.749 4.120 0.000 0.000 0.303 184 V C 0.794 176.912 176.094 0.040 0.000 1.041 184 V CA -0.924 61.406 62.300 0.051 0.000 0.907 184 V CB 1.709 33.553 31.823 0.035 0.000 0.994 184 V HN 0.408 nan 8.190 nan 0.000 0.442 185 R N 1.693 122.210 120.500 0.029 0.000 2.536 185 R HA 0.686 5.026 4.340 0.000 0.000 0.279 185 R C -0.372 175.955 176.300 0.044 0.000 1.001 185 R CA -0.289 55.831 56.100 0.034 0.000 1.027 185 R CB 1.620 31.939 30.300 0.031 0.000 1.096 185 R HN 0.691 nan 8.270 nan 0.000 0.502 186 S N 1.591 117.328 115.700 0.062 0.000 2.594 186 S HA 0.487 4.957 4.470 0.000 0.000 0.296 186 S C -1.289 173.377 174.600 0.110 0.000 1.124 186 S CA -0.778 57.489 58.200 0.112 0.000 1.011 186 S CB 0.574 63.855 63.200 0.134 0.000 1.016 186 S HN 0.613 nan 8.310 nan 0.000 0.485 187 N N 2.905 121.678 118.700 0.121 0.000 2.610 187 N HA 0.532 5.273 4.740 0.000 0.000 0.264 187 N C -1.670 173.844 175.510 0.008 0.000 1.348 187 N CA -0.587 52.491 53.050 0.048 0.000 0.819 187 N CB 1.686 40.193 38.487 0.034 0.000 1.521 187 N HN 0.501 nan 8.380 nan 0.000 0.497 188 L N 0.775 121.953 121.223 -0.075 0.000 2.333 188 L HA 0.639 4.980 4.340 0.000 0.000 0.269 188 L C -0.474 176.322 176.870 -0.123 0.000 1.010 188 L CA -1.095 53.669 54.840 -0.126 0.000 0.818 188 L CB 2.232 44.169 42.059 -0.203 0.000 1.306 188 L HN 0.109 nan 8.230 nan 0.000 0.430 189 V N 1.859 121.719 119.914 -0.090 0.000 2.334 189 V HA 0.443 4.563 4.120 0.000 0.000 0.281 189 V C 0.265 176.291 176.094 -0.112 0.000 1.016 189 V CA -0.553 61.694 62.300 -0.088 0.000 0.832 189 V CB 1.501 33.328 31.823 0.005 0.000 0.999 189 V HN 0.826 nan 8.190 nan 0.000 0.439 190 A N 4.849 127.514 122.820 -0.258 0.000 2.343 190 A HA 0.794 5.114 4.320 0.000 0.000 0.305 190 A C 0.514 178.071 177.584 -0.044 0.000 1.308 190 A CA 0.023 51.933 52.037 -0.213 0.000 0.949 190 A CB 0.215 18.893 19.000 -0.537 0.000 1.148 190 A HN 1.129 nan 8.150 nan 0.000 0.545 191 A N 2.556 125.412 122.820 0.061 0.000 2.279 191 A HA 0.771 5.092 4.320 0.000 0.000 0.303 191 A C 0.842 178.404 177.584 -0.036 0.000 1.108 191 A CA 0.069 52.154 52.037 0.079 0.000 0.830 191 A CB 0.449 19.535 19.000 0.144 0.000 1.106 191 A HN 1.375 nan 8.150 nan 0.000 0.493 192 G N -0.256 108.260 108.800 -0.473 0.000 2.621 192 G HA2 0.508 4.468 3.960 0.000 0.000 0.271 192 G HA3 0.508 4.468 3.960 0.000 0.000 0.271 192 G C -2.785 171.723 174.900 -0.653 0.000 1.236 192 G CA -1.345 42.968 45.100 -1.311 0.000 0.958 192 G HN 0.510 nan 8.290 nan 0.000 0.512 193 P HA 0.163 nan 4.420 nan 0.000 0.267 193 P C -0.522 176.818 177.300 0.067 0.000 1.209 193 P CA 0.085 62.954 63.100 -0.385 0.000 0.763 193 P CB 0.621 32.070 31.700 -0.419 0.000 0.816 194 I N 3.672 124.225 120.570 -0.029 0.000 2.406 194 I HA 0.268 4.438 4.170 0.000 0.000 0.290 194 I C 0.756 176.845 176.117 -0.047 0.000 0.999 194 I CA -0.985 60.320 61.300 0.009 0.000 1.124 194 I CB 1.723 39.734 38.000 0.019 0.000 1.289 194 I HN 0.190 nan 8.210 nan 0.000 0.441 195 R N 4.826 125.298 120.500 -0.047 0.000 2.878 195 R HA 0.172 4.512 4.340 0.000 0.000 0.239 195 R C 0.316 176.596 176.300 -0.033 0.000 1.515 195 R CA -0.038 56.035 56.100 -0.044 0.000 1.210 195 R CB -0.638 29.637 30.300 -0.042 0.000 1.209 195 R HN 0.801 nan 8.270 nan 0.000 0.610 196 T N -1.401 113.138 114.554 -0.025 0.000 2.770 196 T HA 0.103 4.453 4.350 0.000 0.000 0.281 196 T C 1.552 176.248 174.700 -0.007 0.000 0.981 196 T CA -0.787 61.310 62.100 -0.004 0.000 0.955 196 T CB 0.610 69.484 68.868 0.009 0.000 1.060 196 T HN 0.417 nan 8.240 nan 0.000 0.531 197 L N 0.550 121.773 121.223 0.000 0.000 1.971 197 L HA -0.097 4.243 4.340 0.000 0.000 0.215 197 L C 2.973 179.845 176.870 0.003 0.000 1.072 197 L CA 2.192 57.030 54.840 -0.002 0.000 0.758 197 L CB -1.196 40.862 42.059 -0.000 0.000 0.889 197 L HN 0.961 nan 8.230 nan 0.000 0.433 198 A N -0.541 122.286 122.820 0.012 0.000 1.940 198 A HA -0.268 4.053 4.320 0.000 0.000 0.219 198 A C 2.173 179.758 177.584 0.002 0.000 1.176 198 A CA 1.988 54.034 52.037 0.016 0.000 0.631 198 A CB -0.471 18.547 19.000 0.030 0.000 0.814 198 A HN 0.493 nan 8.150 nan 0.000 0.446 199 M N -0.085 119.507 119.600 -0.013 0.000 2.117 199 M HA -0.088 4.392 4.480 0.000 0.000 0.262 199 M C 2.308 178.597 176.300 -0.019 0.000 1.065 199 M CA 1.797 57.080 55.300 -0.029 0.000 1.114 199 M CB -1.725 30.843 32.600 -0.053 0.000 1.361 199 M HN 0.393 nan 8.290 nan 0.000 0.408 200 S N 0.597 116.289 115.700 -0.014 0.000 2.402 200 S HA -0.007 4.464 4.470 0.000 0.000 0.229 200 S C 2.042 176.640 174.600 -0.003 0.000 1.021 200 S CA 1.042 59.236 58.200 -0.010 0.000 0.974 200 S CB -0.273 62.921 63.200 -0.011 0.000 0.800 200 S HN 0.554 nan 8.310 nan 0.000 0.484 201 A N 1.577 124.397 122.820 0.000 0.000 1.898 201 A HA -0.003 4.317 4.320 0.000 0.000 0.216 201 A C 2.017 179.606 177.584 0.008 0.000 1.181 201 A CA 1.063 53.104 52.037 0.006 0.000 0.620 201 A CB -0.616 18.390 19.000 0.011 0.000 0.819 201 A HN 0.489 nan 8.150 nan 0.000 0.442 202 I N -0.379 120.195 120.570 0.007 0.000 2.252 202 I HA -0.186 3.985 4.170 0.000 0.000 0.245 202 I C 2.248 178.371 176.117 0.009 0.000 1.102 202 I CA 0.955 62.261 61.300 0.010 0.000 1.385 202 I CB -0.361 37.644 38.000 0.009 0.000 1.064 202 I HN 0.123 nan 8.210 nan 0.000 0.414 203 V N 1.198 121.114 119.914 0.004 0.000 2.490 203 V HA -0.208 3.913 4.120 0.000 0.000 0.250 203 V C 2.358 178.457 176.094 0.008 0.000 1.061 203 V CA 2.058 64.362 62.300 0.006 0.000 1.064 203 V CB -1.163 30.661 31.823 0.002 0.000 0.670 203 V HN 0.601 nan 8.190 nan 0.000 0.461 204 G N -1.101 107.703 108.800 0.007 0.000 2.920 204 G HA2 0.330 4.290 3.960 0.000 0.000 0.208 204 G HA3 0.330 4.290 3.960 0.000 0.000 0.208 204 G C 1.172 176.079 174.900 0.011 0.000 1.159 204 G CA 0.679 45.784 45.100 0.008 0.000 0.784 204 G HN 0.967 nan 8.290 nan 0.000 0.535 205 G N -1.179 107.629 108.800 0.013 0.000 2.148 205 G HA2 0.032 3.992 3.960 0.000 0.000 0.203 205 G HA3 0.032 3.992 3.960 0.000 0.000 0.203 205 G C 1.256 176.166 174.900 0.017 0.000 0.993 205 G CA 0.842 45.951 45.100 0.016 0.000 0.661 205 G HN 1.051 nan 8.290 nan 0.000 0.518 206 A N -0.357 122.472 122.820 0.016 0.000 1.986 206 A HA 0.248 4.569 4.320 0.000 0.000 0.220 206 A C 1.913 179.509 177.584 0.021 0.000 1.171 206 A CA 1.764 53.812 52.037 0.018 0.000 0.640 206 A CB -0.171 18.840 19.000 0.018 0.000 0.811 206 A HN 0.989 nan 8.150 nan 0.000 0.451 207 L N -1.151 120.085 121.223 0.022 0.000 3.110 207 L HA 0.454 4.795 4.340 0.000 0.000 0.266 207 L C 0.610 177.497 176.870 0.029 0.000 1.257 207 L CA 0.134 54.990 54.840 0.026 0.000 1.038 207 L CB -0.100 41.976 42.059 0.028 0.000 1.395 207 L HN 0.549 nan 8.230 nan 0.000 0.566 208 G N 0.555 109.370 108.800 0.026 0.000 2.674 208 G HA2 -0.174 3.787 3.960 0.000 0.000 0.686 208 G HA3 -0.174 3.787 3.960 0.000 0.000 0.686 208 G C 0.133 175.047 174.900 0.024 0.000 1.195 208 G CA -0.244 44.872 45.100 0.026 0.000 0.776 208 G HN 0.169 nan 8.290 nan 0.000 0.654 209 E N 0.607 120.820 120.200 0.022 0.000 2.051 209 E HA -0.091 4.259 4.350 0.000 0.000 0.192 209 E C 2.180 178.793 176.600 0.022 0.000 0.991 209 E CA 2.538 58.950 56.400 0.020 0.000 0.799 209 E CB -0.114 29.597 29.700 0.018 0.000 0.748 209 E HN 0.607 nan 8.360 nan 0.000 0.449 210 E N 0.383 120.597 120.200 0.024 0.000 2.085 210 E HA -0.139 4.212 4.350 0.000 0.000 0.194 210 E C 1.957 178.574 176.600 0.029 0.000 0.994 210 E CA 1.535 57.950 56.400 0.025 0.000 0.801 210 E CB -0.708 29.007 29.700 0.025 0.000 0.743 210 E HN 0.406 nan 8.360 nan 0.000 0.453 211 A N 0.548 123.388 122.820 0.033 0.000 1.902 211 A HA -0.080 4.240 4.320 0.000 0.000 0.217 211 A C 2.478 180.082 177.584 0.034 0.000 1.181 211 A CA 1.878 53.938 52.037 0.040 0.000 0.623 211 A CB -1.257 17.769 19.000 0.044 0.000 0.818 211 A HN 0.356 nan 8.150 nan 0.000 0.443 212 G N -0.588 108.228 108.800 0.027 0.000 2.418 212 G HA2 0.011 3.971 3.960 0.000 0.000 0.217 212 G HA3 0.011 3.971 3.960 0.000 0.000 0.217 212 G C 1.733 176.647 174.900 0.023 0.000 1.158 212 G CA 1.427 46.541 45.100 0.022 0.000 0.771 212 G HN 0.810 nan 8.290 nan 0.000 0.545 213 A N -0.070 122.764 122.820 0.024 0.000 1.933 213 A HA -0.043 4.277 4.320 0.000 0.000 0.218 213 A C 2.393 179.996 177.584 0.031 0.000 1.175 213 A CA 1.802 53.855 52.037 0.025 0.000 0.628 213 A CB -0.285 18.728 19.000 0.023 0.000 0.814 213 A HN 0.318 nan 8.150 nan 0.000 0.444 214 Q N -0.267 119.553 119.800 0.034 0.000 2.119 214 Q HA -0.047 4.293 4.340 0.000 0.000 0.201 214 Q C 2.107 178.136 176.000 0.049 0.000 0.972 214 Q CA 1.174 57.002 55.803 0.041 0.000 0.847 214 Q CB -0.383 28.381 28.738 0.044 0.000 0.903 214 Q HN 0.785 nan 8.270 nan 0.000 0.433 215 I N 0.672 121.265 120.570 0.039 0.000 2.252 215 I HA -0.275 3.895 4.170 0.000 0.000 0.245 215 I C 2.469 178.610 176.117 0.041 0.000 1.102 215 I CA 1.017 62.336 61.300 0.031 0.000 1.385 215 I CB -0.276 37.727 38.000 0.004 0.000 1.064 215 I HN 0.247 nan 8.210 nan 0.000 0.414 216 Q N 0.580 120.403 119.800 0.038 0.000 2.084 216 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 216 Q C 2.445 178.483 176.000 0.062 0.000 0.978 216 Q CA 1.430 57.259 55.803 0.044 0.000 0.844 216 Q CB -0.123 28.636 28.738 0.034 0.000 0.898 216 Q HN 0.544 nan 8.270 nan 0.000 0.426 217 L N 0.223 121.481 121.223 0.059 0.000 2.046 217 L HA -0.220 4.121 4.340 0.000 0.000 0.208 217 L C 2.437 179.365 176.870 0.097 0.000 1.077 217 L CA 0.591 55.471 54.840 0.066 0.000 0.747 217 L CB -0.437 41.653 42.059 0.051 0.000 0.896 217 L HN 0.267 nan 8.230 nan 0.000 0.432 218 L N 0.011 121.303 121.223 0.114 0.000 2.017 218 L HA -0.216 4.125 4.340 0.000 0.000 0.208 218 L C 2.386 179.407 176.870 0.252 0.000 1.073 218 L CA 1.794 56.745 54.840 0.185 0.000 0.745 218 L CB -0.457 41.711 42.059 0.182 0.000 0.894 218 L HN 0.211 nan 8.230 nan 0.000 0.432 219 E N -0.476 119.829 120.200 0.175 0.000 2.077 219 E HA -0.250 4.100 4.350 0.000 0.000 0.193 219 E C 2.050 178.793 176.600 0.239 0.000 0.989 219 E CA 1.630 58.147 56.400 0.194 0.000 0.800 219 E CB -0.195 29.574 29.700 0.115 0.000 0.746 219 E HN 0.637 nan 8.360 nan 0.000 0.452 220 E N 0.164 120.464 120.200 0.166 0.000 2.077 220 E HA -0.134 4.216 4.350 0.000 0.000 0.193 220 E C 2.227 178.919 176.600 0.153 0.000 0.989 220 E CA 0.954 57.439 56.400 0.141 0.000 0.800 220 E CB -0.205 29.550 29.700 0.092 0.000 0.746 220 E HN 0.325 nan 8.360 nan 0.000 0.452 221 G N 0.745 109.633 108.800 0.148 0.000 2.422 221 G HA2 -0.235 3.726 3.960 0.000 0.000 0.218 221 G HA3 -0.235 3.726 3.960 0.000 0.000 0.218 221 G C 1.135 176.107 174.900 0.120 0.000 1.140 221 G CA 0.165 45.326 45.100 0.103 0.000 0.775 221 G HN 0.265 nan 8.290 nan 0.000 0.545 222 W N 1.526 122.844 121.300 0.029 0.000 2.354 222 W HA -0.101 4.560 4.660 0.000 0.000 0.315 222 W C 2.031 178.595 176.519 0.076 0.000 1.206 222 W CA 1.833 59.183 57.345 0.008 0.000 1.290 222 W CB -0.417 29.027 29.460 -0.027 0.000 1.152 222 W HN 0.373 nan 8.180 nan 0.000 0.489 223 D N -0.028 120.634 120.400 0.437 0.000 2.144 223 D HA -0.265 4.376 4.640 0.000 0.000 0.199 223 D C 2.362 178.776 176.300 0.190 0.000 0.984 223 D CA 2.230 56.442 54.000 0.353 0.000 0.834 223 D CB -0.301 40.670 40.800 0.286 0.000 0.955 223 D HN 0.412 nan 8.370 nan 0.000 0.465 224 Q N -0.233 119.643 119.800 0.126 0.000 2.079 224 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 224 Q C 2.246 178.257 176.000 0.018 0.000 0.974 224 Q CA 0.695 56.535 55.803 0.062 0.000 0.840 224 Q CB -0.294 28.469 28.738 0.042 0.000 0.898 224 Q HN 0.206 nan 8.270 nan 0.000 0.430 225 R N 1.052 121.536 120.500 -0.026 0.000 2.090 225 R HA 0.117 4.458 4.340 0.000 0.000 0.228 225 R C 0.716 176.963 176.300 -0.089 0.000 1.110 225 R CA 0.588 56.626 56.100 -0.103 0.000 0.973 225 R CB -0.274 29.892 30.300 -0.224 0.000 0.869 225 R HN 0.276 nan 8.270 nan 0.000 0.440 226 A N 2.446 125.246 122.820 -0.033 0.000 2.537 226 A HA 0.096 4.416 4.320 0.000 0.000 0.260 226 A C -1.715 175.901 177.584 0.053 0.000 1.082 226 A CA -0.934 51.126 52.037 0.038 0.000 0.765 226 A CB 0.170 19.301 19.000 0.219 0.000 1.019 226 A HN 0.023 nan 8.150 nan 0.000 0.507 227 P HA -0.149 nan 4.420 nan 0.000 0.219 227 P C 0.876 178.207 177.300 0.051 0.000 1.146 227 P CA 1.295 64.408 63.100 0.022 0.000 0.808 227 P CB 0.003 31.703 31.700 0.000 0.000 0.779 228 I N -6.383 114.239 120.570 0.087 0.000 3.927 228 I HA 0.494 4.665 4.170 0.000 0.000 0.332 228 I C 0.634 176.829 176.117 0.130 0.000 1.485 228 I CA -0.410 60.947 61.300 0.096 0.000 1.131 228 I CB -0.359 37.702 38.000 0.101 0.000 1.092 228 I HN -0.086 nan 8.210 nan 0.000 0.410 229 G N 1.413 110.308 108.800 0.159 0.000 2.860 229 G HA2 -0.275 3.686 3.960 0.000 0.000 0.553 229 G HA3 -0.275 3.686 3.960 0.000 0.000 0.553 229 G C -1.259 173.855 174.900 0.357 0.000 1.439 229 G CA -0.111 45.112 45.100 0.205 0.000 0.879 229 G HN 0.561 nan 8.290 nan 0.000 0.545 230 W N 1.664 123.042 121.300 0.130 0.000 3.211 230 W HA 0.535 5.195 4.660 0.000 0.000 0.335 230 W C -1.152 175.412 176.519 0.075 0.000 1.113 230 W CA -0.873 56.558 57.345 0.143 0.000 1.235 230 W CB 1.980 31.616 29.460 0.295 0.000 1.365 230 W HN 0.689 nan 8.180 nan 0.000 0.476 231 N N 5.987 124.255 118.700 -0.721 0.000 2.546 231 N HA 0.127 4.868 4.740 0.000 0.000 0.238 231 N C 1.169 176.217 175.510 -0.770 0.000 0.984 231 N CA -0.321 52.405 53.050 -0.540 0.000 0.935 231 N CB 0.838 39.103 38.487 -0.369 0.000 1.122 231 N HN 0.554 nan 8.380 nan 0.000 0.510 232 M N 1.512 120.852 119.600 -0.434 0.000 2.446 232 M HA -0.036 4.444 4.480 0.000 0.000 0.263 232 M C 0.468 176.650 176.300 -0.197 0.000 1.066 232 M CA 1.379 56.553 55.300 -0.210 0.000 1.087 232 M CB -0.125 32.481 32.600 0.009 0.000 1.406 232 M HN 0.166 nan 8.290 nan 0.000 0.459 233 K N 0.358 120.632 120.400 -0.211 0.000 2.426 233 K HA 0.066 4.386 4.320 0.000 0.000 0.193 233 K C -0.300 176.172 176.600 -0.213 0.000 1.028 233 K CA 0.224 56.412 56.287 -0.165 0.000 1.047 233 K CB 0.141 32.570 32.500 -0.118 0.000 0.821 233 K HN 0.281 nan 8.250 nan 0.000 0.513 234 D N 0.110 120.328 120.400 -0.302 0.000 2.461 234 D HA 0.240 4.880 4.640 0.000 0.000 0.240 234 D C 0.111 176.198 176.300 -0.354 0.000 1.094 234 D CA -0.371 53.440 54.000 -0.315 0.000 0.868 234 D CB 1.443 42.074 40.800 -0.283 0.000 1.062 234 D HN 0.056 nan 8.370 nan 0.000 0.530 235 A N 2.720 125.314 122.820 -0.378 0.000 2.208 235 A HA 0.013 4.333 4.320 0.000 0.000 0.209 235 A C 1.921 179.405 177.584 -0.166 0.000 1.161 235 A CA 0.635 52.505 52.037 -0.279 0.000 0.782 235 A CB -0.222 18.572 19.000 -0.343 0.000 0.816 235 A HN 0.572 nan 8.150 nan 0.000 0.477 236 T N 1.473 115.921 114.554 -0.175 0.000 2.699 236 T HA -0.110 4.241 4.350 0.000 0.000 0.268 236 T C -0.272 174.422 174.700 -0.010 0.000 1.036 236 T CA 2.047 64.119 62.100 -0.047 0.000 1.147 236 T CB -1.065 67.781 68.868 -0.036 0.000 0.862 236 T HN 0.408 nan 8.240 nan 0.000 0.446 237 P HA 0.009 nan 4.420 nan 0.000 0.218 237 P C 1.579 178.936 177.300 0.095 0.000 1.149 237 P CA 0.504 63.620 63.100 0.027 0.000 0.817 237 P CB -0.140 31.561 31.700 0.002 0.000 0.785 238 V N 0.080 120.059 119.914 0.107 0.000 2.379 238 V HA -0.197 3.923 4.120 0.000 0.000 0.245 238 V C 2.444 178.606 176.094 0.113 0.000 1.044 238 V CA 2.143 64.535 62.300 0.152 0.000 1.036 238 V CB -1.693 30.235 31.823 0.175 0.000 0.664 238 V HN 0.086 nan 8.190 nan 0.000 0.453 239 A N -0.102 122.775 122.820 0.096 0.000 1.933 239 A HA -0.229 4.092 4.320 0.000 0.000 0.218 239 A C 2.280 179.913 177.584 0.082 0.000 1.175 239 A CA 1.885 53.981 52.037 0.098 0.000 0.628 239 A CB -0.417 18.654 19.000 0.119 0.000 0.814 239 A HN 0.545 nan 8.150 nan 0.000 0.444 240 K N -0.865 119.579 120.400 0.073 0.000 2.097 240 K HA -0.092 4.229 4.320 0.000 0.000 0.206 240 K C 2.039 178.684 176.600 0.075 0.000 1.049 240 K CA 1.686 58.012 56.287 0.065 0.000 0.933 240 K CB -0.387 32.144 32.500 0.053 0.000 0.717 240 K HN 0.470 nan 8.250 nan 0.000 0.442 241 T N 1.094 115.700 114.554 0.087 0.000 2.777 241 T HA -0.096 4.255 4.350 0.000 0.000 0.266 241 T C 2.034 176.785 174.700 0.085 0.000 1.040 241 T CA 1.047 63.202 62.100 0.092 0.000 1.141 241 T CB -0.149 68.783 68.868 0.107 0.000 0.868 241 T HN -0.055 nan 8.240 nan 0.000 0.444 242 V N 0.936 120.900 119.914 0.084 0.000 2.343 242 V HA -0.203 3.917 4.120 0.000 0.000 0.247 242 V C 2.793 178.934 176.094 0.077 0.000 1.051 242 V CA 1.360 63.708 62.300 0.080 0.000 1.036 242 V CB -0.734 31.139 31.823 0.083 0.000 0.654 242 V HN 0.603 nan 8.190 nan 0.000 0.451 243 C N 0.119 119.464 119.300 0.075 0.000 2.422 243 C HA -0.040 4.420 4.460 0.000 0.000 0.279 243 C C 3.051 178.096 174.990 0.093 0.000 1.305 243 C CA 0.582 59.645 59.018 0.075 0.000 1.757 243 C CB -1.358 26.421 27.740 0.065 0.000 1.962 243 C HN 0.634 nan 8.230 nan 0.000 0.499 244 A N 0.038 122.916 122.820 0.097 0.000 1.902 244 A HA -0.116 4.205 4.320 0.000 0.000 0.217 244 A C 1.973 179.633 177.584 0.127 0.000 1.181 244 A CA 1.419 53.528 52.037 0.121 0.000 0.623 244 A CB -0.521 18.542 19.000 0.106 0.000 0.818 244 A HN 0.441 nan 8.150 nan 0.000 0.443 245 L N -0.477 120.805 121.223 0.098 0.000 2.217 245 L HA 0.037 4.377 4.340 0.000 0.000 0.211 245 L C 2.182 179.098 176.870 0.076 0.000 1.107 245 L CA 1.258 56.149 54.840 0.084 0.000 0.783 245 L CB -0.716 41.386 42.059 0.072 0.000 0.919 245 L HN 0.385 nan 8.230 nan 0.000 0.442 246 L N -1.383 119.885 121.223 0.076 0.000 2.395 246 L HA -0.013 4.327 4.340 0.000 0.000 0.218 246 L C 1.575 178.483 176.870 0.062 0.000 1.130 246 L CA 0.212 55.089 54.840 0.062 0.000 0.826 246 L CB -0.445 41.649 42.059 0.058 0.000 0.941 246 L HN 0.304 nan 8.230 nan 0.000 0.451 247 S N -1.376 114.381 115.700 0.095 0.000 2.652 247 S HA 0.065 4.535 4.470 0.000 0.000 0.267 247 S C 0.607 175.223 174.600 0.026 0.000 1.201 247 S CA -0.603 57.665 58.200 0.113 0.000 0.996 247 S CB 0.683 64.044 63.200 0.268 0.000 1.054 247 S HN 0.113 nan 8.310 nan 0.000 0.561 248 D N -0.732 119.603 120.400 -0.108 0.000 2.325 248 D HA 0.096 4.737 4.640 0.000 0.000 0.225 248 D C -0.024 175.973 176.300 -0.505 0.000 1.096 248 D CA 0.293 54.100 54.000 -0.320 0.000 0.844 248 D CB -0.170 40.361 40.800 -0.448 0.000 0.925 248 D HN 0.662 nan 8.370 nan 0.000 0.513 249 W N 0.449 121.762 121.300 0.022 0.000 3.353 249 W HA 0.289 4.950 4.660 0.001 0.000 0.304 249 W C 0.682 177.216 176.519 0.025 0.000 1.273 249 W CA -0.126 57.233 57.345 0.023 0.000 1.773 249 W CB 0.453 29.927 29.460 0.023 0.000 1.095 249 W HN -0.166 nan 8.180 nan 0.000 0.676 250 L N 2.065 123.366 121.223 0.131 0.000 2.669 250 L HA 0.199 4.540 4.340 0.000 0.000 0.273 250 L C -1.319 175.576 176.870 0.041 0.000 1.441 250 L CA -0.922 53.978 54.840 0.101 0.000 0.745 250 L CB 0.981 43.104 42.059 0.107 0.000 1.044 250 L HN -0.255 nan 8.230 nan 0.000 0.523 251 P HA -0.087 nan 4.420 nan 0.000 0.226 251 P C 0.827 178.124 177.300 -0.005 0.000 1.153 251 P CA 0.768 63.853 63.100 -0.025 0.000 0.777 251 P CB 0.508 32.166 31.700 -0.070 0.000 0.794 252 A N -0.821 122.006 122.820 0.012 0.000 2.637 252 A HA 0.365 4.685 4.320 0.000 0.000 0.293 252 A C 0.246 177.844 177.584 0.023 0.000 1.216 252 A CA -0.064 51.982 52.037 0.015 0.000 0.956 252 A CB -0.193 18.816 19.000 0.016 0.000 1.174 252 A HN 0.027 nan 8.150 nan 0.000 0.525 253 T N 0.525 115.095 114.554 0.028 0.000 2.791 253 T HA 0.588 4.938 4.350 0.000 0.000 0.288 253 T C -0.579 174.138 174.700 0.029 0.000 0.999 253 T CA -0.180 61.940 62.100 0.032 0.000 0.952 253 T CB 1.380 70.275 68.868 0.044 0.000 0.938 253 T HN 0.205 nan 8.240 nan 0.000 0.444 254 T N 1.121 115.689 114.554 0.023 0.000 2.889 254 T HA 0.551 4.902 4.350 0.000 0.000 0.315 254 T C 0.803 175.511 174.700 0.014 0.000 1.291 254 T CA 0.628 62.742 62.100 0.023 0.000 1.028 254 T CB 1.028 69.909 68.868 0.022 0.000 1.235 254 T HN 1.015 nan 8.240 nan 0.000 0.491 255 G N 2.706 111.518 108.800 0.020 0.000 2.168 255 G HA2 -0.168 3.792 3.960 0.000 0.000 0.257 255 G HA3 -0.168 3.792 3.960 0.000 0.000 0.257 255 G C -0.059 174.839 174.900 -0.003 0.000 0.997 255 G CA 0.635 45.739 45.100 0.006 0.000 0.708 255 G HN 0.795 nan 8.290 nan 0.000 0.520 256 D N -0.658 119.743 120.400 0.002 0.000 2.569 256 D HA 0.753 5.393 4.640 0.000 0.000 0.266 256 D C 0.465 176.740 176.300 -0.042 0.000 1.164 256 D CA -0.512 53.486 54.000 -0.004 0.000 1.071 256 D CB 1.094 41.904 40.800 0.016 0.000 1.183 256 D HN 0.160 nan 8.370 nan 0.000 0.613 257 I N 1.666 122.198 120.570 -0.062 0.000 2.478 257 I HA 0.248 4.419 4.170 0.000 0.000 0.287 257 I C -0.653 175.331 176.117 -0.222 0.000 1.042 257 I CA -0.710 60.466 61.300 -0.207 0.000 1.067 257 I CB 2.016 39.816 38.000 -0.334 0.000 1.233 257 I HN 0.104 nan 8.210 nan 0.000 0.431 258 I N 6.085 126.525 120.570 -0.217 0.000 2.336 258 I HA 0.260 4.430 4.170 0.000 0.000 0.292 258 I C -0.643 175.346 176.117 -0.214 0.000 0.991 258 I CA -0.663 60.587 61.300 -0.084 0.000 1.227 258 I CB 1.046 39.049 38.000 0.006 0.000 1.366 258 I HN 0.388 nan 8.210 nan 0.000 0.466 259 Y N 4.349 124.633 120.300 -0.027 0.000 2.404 259 Y HA 0.462 5.013 4.550 0.001 0.000 0.344 259 Y C 0.749 176.678 175.900 0.049 0.000 0.970 259 Y CA -0.715 57.346 58.100 -0.066 0.000 1.180 259 Y CB 1.159 39.452 38.460 -0.279 0.000 1.138 259 Y HN 0.629 nan 8.280 nan 0.000 0.510 260 A N 3.072 125.989 122.820 0.161 0.000 3.079 260 A HA 0.310 4.630 4.320 0.000 0.000 0.315 260 A C 0.063 177.779 177.584 0.219 0.000 1.334 260 A CA -0.464 51.711 52.037 0.230 0.000 1.048 260 A CB -0.544 18.587 19.000 0.218 0.000 1.156 260 A HN 0.749 nan 8.150 nan 0.000 0.523 261 D N -0.219 120.292 120.400 0.185 0.000 2.582 261 D HA 0.223 4.863 4.640 0.000 0.000 0.246 261 D C 0.914 177.324 176.300 0.184 0.000 1.334 261 D CA 0.425 54.395 54.000 -0.050 0.000 0.805 261 D CB -0.381 40.567 40.800 0.248 0.000 1.087 261 D HN 0.925 nan 8.370 nan 0.000 0.499 262 G N 0.309 109.352 108.800 0.404 0.000 2.168 262 G HA2 -0.163 3.797 3.960 0.000 0.000 0.263 262 G HA3 -0.163 3.797 3.960 0.000 0.000 0.263 262 G C 1.254 176.280 174.900 0.209 0.000 0.977 262 G CA 0.631 45.980 45.100 0.415 0.000 0.659 262 G HN 1.460 nan 8.290 nan 0.000 0.533 263 G N -1.110 107.788 108.800 0.163 0.000 2.157 263 G HA2 0.101 4.061 3.960 0.000 0.000 0.248 263 G HA3 0.101 4.061 3.960 0.000 0.000 0.248 263 G C 1.692 176.535 174.900 -0.096 0.000 0.979 263 G CA 1.279 46.409 45.100 0.050 0.000 0.650 263 G HN 2.068 nan 8.290 nan 0.000 0.529 264 A N 0.825 123.554 122.820 -0.152 0.000 1.917 264 A HA -0.134 4.186 4.320 0.000 0.000 0.219 264 A C 2.011 179.308 177.584 -0.479 0.000 1.182 264 A CA 2.378 54.142 52.037 -0.456 0.000 0.633 264 A CB -0.813 17.520 19.000 -1.113 0.000 0.819 264 A HN 1.477 nan 8.150 nan 0.000 0.448 265 H N 0.034 118.806 119.070 -0.497 0.000 2.545 265 H HA -0.043 4.513 4.556 0.001 0.000 0.282 265 H C 1.385 176.495 175.328 -0.363 0.000 1.020 265 H CA 1.749 57.522 56.048 -0.459 0.000 1.243 265 H CB -0.950 28.538 29.762 -0.456 0.000 1.377 265 H HN 0.507 nan 8.280 nan 0.000 0.581 266 T N -1.926 112.160 114.554 -0.780 0.000 3.086 266 T HA 0.134 4.484 4.350 0.000 0.000 0.250 266 T C 0.382 174.869 174.700 -0.354 0.000 1.074 266 T CA -0.419 61.303 62.100 -0.629 0.000 0.988 266 T CB 0.291 68.836 68.868 -0.538 0.000 0.988 266 T HN 0.189 nan 8.240 nan 0.000 0.530 267 Q N 0.418 120.029 119.800 -0.315 0.000 2.356 267 Q HA 0.466 4.807 4.340 0.000 0.000 0.270 267 Q C 0.172 176.044 176.000 -0.213 0.000 1.058 267 Q CA -0.665 55.002 55.803 -0.226 0.000 0.802 267 Q CB 2.573 31.196 28.738 -0.192 0.000 1.303 267 Q HN 0.141 nan 8.270 nan 0.000 0.444 268 L N 1.810 122.935 121.223 -0.163 0.000 2.049 268 L HA 0.113 4.453 4.340 0.000 0.000 0.203 268 L C -0.120 176.674 176.870 -0.127 0.000 1.074 268 L CA 1.847 56.602 54.840 -0.142 0.000 0.749 268 L CB 0.289 42.282 42.059 -0.110 0.000 0.907 268 L HN 0.605 nan 8.230 nan 0.000 0.439 269 L N 0.000 121.159 121.223 -0.106 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.789 54.840 -0.084 0.000 0.813 269 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502