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 3gvd_1_C DATA FIRST_RESID 0 DATA SEQUENCE AMSSEELEQV WSNIKSEARA LAECEPMLAS FFHATLLKHE NLGSALSYIL DATA SEQUENCE ANKLANPIMP AIAIREVVEE AYRSDAHMIV SAARDILAVR LRDPAVDKYS DATA SEQUENCE TPLLYLKGFH ALQAYRIGHW LWAQDRKALA IYLQNQVSVA FGVDIHPAAT DATA SEQUENCE IGCGIMLDHA TGIVIGETAV VENDVSILQS VTLGGTGKTS GDRHPKIREG DATA SEQUENCE VMIGAGAKIL GNIEVGRGAK IGAGSVVLQS VPAHTTAAGV PARIVGKPES DATA SEQUENCE DKPSLDMDQH FN 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.628 177.584 0.074 0.000 1.274 0 A CA 0.000 52.083 52.037 0.076 0.000 0.836 0 A CB 0.000 19.018 19.000 0.029 0.000 0.831 1 M N 2.837 122.483 119.600 0.077 0.000 2.151 1 M HA 0.552 5.055 4.480 0.038 0.000 0.290 1 M C 0.270 176.590 176.300 0.032 0.000 0.965 1 M CA -0.209 55.121 55.300 0.048 0.000 0.930 1 M CB 1.707 34.334 32.600 0.045 0.000 1.560 1 M HN 1.110 nan 8.290 nan 0.000 0.438 2 S N 3.016 118.728 115.700 0.020 0.000 2.576 2 S HA 0.174 4.667 4.470 0.038 0.000 0.272 2 S C 0.816 175.419 174.600 0.005 0.000 1.352 2 S CA 0.015 58.221 58.200 0.011 0.000 1.021 2 S CB 1.150 64.354 63.200 0.007 0.000 0.887 2 S HN 0.832 nan 8.310 nan 0.000 0.542 3 S N 0.931 116.632 115.700 0.000 0.000 2.380 3 S HA -0.202 4.291 4.470 0.038 0.000 0.229 3 S C 1.772 176.370 174.600 -0.003 0.000 1.043 3 S CA 1.712 59.909 58.200 -0.005 0.000 1.038 3 S CB -0.679 62.516 63.200 -0.007 0.000 0.872 3 S HN 0.903 nan 8.310 nan 0.000 0.456 4 E N 0.745 120.945 120.200 -0.001 0.000 2.110 4 E HA -0.195 4.178 4.350 0.038 0.000 0.193 4 E C 1.946 178.543 176.600 -0.004 0.000 0.988 4 E CA 1.157 57.556 56.400 -0.002 0.000 0.804 4 E CB -0.019 29.679 29.700 -0.003 0.000 0.745 4 E HN 0.613 nan 8.360 nan 0.000 0.458 5 E N 0.574 120.773 120.200 -0.003 0.000 2.047 5 E HA -0.182 4.191 4.350 0.038 0.000 0.191 5 E C 2.378 178.973 176.600 -0.007 0.000 0.987 5 E CA 0.790 57.186 56.400 -0.006 0.000 0.799 5 E CB -0.140 29.562 29.700 0.003 0.000 0.752 5 E HN 0.299 nan 8.360 nan 0.000 0.449 6 L N 1.274 122.496 121.223 -0.001 0.000 1.990 6 L HA -0.278 4.085 4.340 0.038 0.000 0.213 6 L C 2.832 179.719 176.870 0.029 0.000 1.072 6 L CA 1.668 56.509 54.840 0.001 0.000 0.755 6 L CB -0.410 41.638 42.059 -0.019 0.000 0.889 6 L HN 0.257 nan 8.230 nan 0.000 0.432 7 E N -0.420 119.798 120.200 0.029 0.000 2.070 7 E HA -0.345 4.028 4.350 0.038 0.000 0.197 7 E C 2.132 178.762 176.600 0.051 0.000 1.004 7 E CA 1.782 58.223 56.400 0.068 0.000 0.805 7 E CB -0.026 29.698 29.700 0.039 0.000 0.744 7 E HN 0.340 nan 8.360 nan 0.000 0.451 8 Q N 0.473 120.266 119.800 -0.013 0.000 2.096 8 Q HA -0.131 4.232 4.340 0.038 0.000 0.204 8 Q C 2.148 178.058 176.000 -0.151 0.000 0.982 8 Q CA 1.848 57.605 55.803 -0.076 0.000 0.850 8 Q CB -0.323 28.364 28.738 -0.084 0.000 0.901 8 Q HN 0.266 nan 8.270 nan 0.000 0.422 9 V N -0.143 119.694 119.914 -0.128 0.000 2.287 9 V HA -0.271 3.872 4.120 0.038 0.000 0.248 9 V C 1.995 178.029 176.094 -0.100 0.000 1.053 9 V CA 2.079 64.261 62.300 -0.198 0.000 1.027 9 V CB -1.017 30.767 31.823 -0.064 0.000 0.646 9 V HN 0.596 nan 8.190 nan 0.000 0.447 10 W N 0.679 121.886 121.300 -0.155 0.000 2.358 10 W HA -0.207 4.475 4.660 0.036 0.000 0.303 10 W C 2.610 179.057 176.519 -0.121 0.000 1.208 10 W CA 1.683 58.958 57.345 -0.118 0.000 1.274 10 W CB -0.105 29.304 29.460 -0.085 0.000 1.138 10 W HN 0.304 nan 8.180 nan 0.000 0.515 11 S N 1.103 116.703 115.700 -0.167 0.000 2.359 11 S HA -0.236 4.257 4.470 0.038 0.000 0.224 11 S C 1.377 175.793 174.600 -0.308 0.000 1.035 11 S CA 1.748 59.803 58.200 -0.241 0.000 1.018 11 S CB -0.576 62.554 63.200 -0.116 0.000 0.876 11 S HN 0.323 nan 8.310 nan 0.000 0.448 12 N N 1.406 119.920 118.700 -0.310 0.000 2.149 12 N HA -0.023 4.740 4.740 0.038 0.000 0.188 12 N C 1.662 177.001 175.510 -0.285 0.000 1.019 12 N CA 1.022 53.889 53.050 -0.306 0.000 0.857 12 N CB -0.438 37.735 38.487 -0.523 0.000 0.997 12 N HN 0.405 nan 8.380 nan 0.000 0.426 13 I N 1.459 121.797 120.570 -0.387 0.000 2.233 13 I HA -0.191 4.002 4.170 0.038 0.000 0.243 13 I C 2.128 177.940 176.117 -0.508 0.000 1.093 13 I CA 0.938 61.999 61.300 -0.399 0.000 1.380 13 I CB -0.086 37.643 38.000 -0.452 0.000 1.067 13 I HN 0.013 nan 8.210 nan 0.000 0.413 14 K N 0.274 120.228 120.400 -0.743 0.000 2.074 14 K HA -0.216 4.127 4.320 0.038 0.000 0.209 14 K C 2.290 178.680 176.600 -0.349 0.000 1.048 14 K CA 1.748 57.679 56.287 -0.593 0.000 0.926 14 K CB -0.654 31.481 32.500 -0.608 0.000 0.713 14 K HN 0.246 nan 8.250 nan 0.000 0.444 15 S N 1.236 116.756 115.700 -0.300 0.000 2.353 15 S HA -0.192 4.301 4.470 0.038 0.000 0.222 15 S C 1.868 176.357 174.600 -0.184 0.000 1.035 15 S CA 1.530 59.610 58.200 -0.200 0.000 1.025 15 S CB -0.065 63.036 63.200 -0.164 0.000 0.902 15 S HN 0.324 nan 8.310 nan 0.000 0.440 16 E N 0.523 120.606 120.200 -0.195 0.000 2.110 16 E HA -0.088 4.285 4.350 0.038 0.000 0.193 16 E C 2.381 178.818 176.600 -0.272 0.000 0.988 16 E CA 1.018 57.306 56.400 -0.186 0.000 0.804 16 E CB -0.310 29.300 29.700 -0.149 0.000 0.745 16 E HN 0.636 nan 8.360 nan 0.000 0.458 17 A N 1.464 124.094 122.820 -0.316 0.000 1.873 17 A HA -0.181 4.162 4.320 0.038 0.000 0.215 17 A C 2.035 179.437 177.584 -0.304 0.000 1.186 17 A CA 1.200 52.999 52.037 -0.398 0.000 0.616 17 A CB -0.390 18.428 19.000 -0.303 0.000 0.823 17 A HN 0.072 nan 8.150 nan 0.000 0.442 18 R N -0.488 119.894 120.500 -0.197 0.000 2.117 18 R HA -0.195 4.168 4.340 0.038 0.000 0.243 18 R C 2.396 178.628 176.300 -0.113 0.000 1.143 18 R CA 1.384 57.413 56.100 -0.119 0.000 0.968 18 R CB -0.484 29.756 30.300 -0.099 0.000 0.863 18 R HN 0.547 nan 8.270 nan 0.000 0.444 19 A N 1.052 123.785 122.820 -0.145 0.000 1.872 19 A HA -0.070 4.273 4.320 0.038 0.000 0.214 19 A C 2.198 179.699 177.584 -0.138 0.000 1.187 19 A CA 0.820 52.787 52.037 -0.116 0.000 0.614 19 A CB -0.429 18.506 19.000 -0.109 0.000 0.826 19 A HN 0.142 nan 8.150 nan 0.000 0.442 20 L N -0.512 120.539 121.223 -0.287 0.000 1.989 20 L HA -0.258 4.105 4.340 0.038 0.000 0.211 20 L C 3.131 179.915 176.870 -0.143 0.000 1.071 20 L CA 1.347 55.935 54.840 -0.421 0.000 0.749 20 L CB -0.689 40.657 42.059 -1.190 0.000 0.890 20 L HN 0.439 nan 8.230 nan 0.000 0.431 21 A N -0.645 122.120 122.820 -0.092 0.000 1.986 21 A HA -0.253 4.090 4.320 0.038 0.000 0.220 21 A C 2.207 179.883 177.584 0.154 0.000 1.171 21 A CA 1.894 54.092 52.037 0.269 0.000 0.640 21 A CB -0.474 18.654 19.000 0.213 0.000 0.811 21 A HN 0.484 nan 8.150 nan 0.000 0.451 22 E N -0.868 119.367 120.200 0.057 0.000 2.158 22 E HA -0.132 4.241 4.350 0.038 0.000 0.191 22 E C 2.148 178.780 176.600 0.054 0.000 0.982 22 E CA 1.296 57.722 56.400 0.043 0.000 0.823 22 E CB -0.175 29.530 29.700 0.008 0.000 0.766 22 E HN 0.916 nan 8.360 nan 0.000 0.468 23 C N -0.042 119.294 119.300 0.059 0.000 2.512 23 C HA 0.168 4.651 4.460 0.038 0.000 0.276 23 C C 1.021 176.071 174.990 0.099 0.000 1.368 23 C CA -0.387 58.667 59.018 0.061 0.000 1.755 23 C CB -0.054 27.710 27.740 0.040 0.000 2.008 23 C HN -0.010 nan 8.230 nan 0.000 0.511 24 E N 1.412 121.712 120.200 0.167 0.000 2.518 24 E HA 0.422 4.795 4.350 0.038 0.000 0.240 24 E C -2.074 174.641 176.600 0.192 0.000 0.996 24 E CA -2.196 54.316 56.400 0.187 0.000 0.768 24 E CB 1.147 31.000 29.700 0.255 0.000 1.329 24 E HN 0.146 nan 8.360 nan 0.000 0.408 25 P HA -0.085 nan 4.420 nan 0.000 0.218 25 P C 1.199 178.545 177.300 0.077 0.000 1.149 25 P CA 1.046 64.204 63.100 0.097 0.000 0.817 25 P CB 0.153 31.889 31.700 0.062 0.000 0.785 26 M N -1.605 118.029 119.600 0.057 0.000 2.358 26 M HA -0.094 4.409 4.480 0.038 0.000 0.264 26 M C 1.537 177.838 176.300 0.001 0.000 1.064 26 M CA 1.448 56.762 55.300 0.024 0.000 1.093 26 M CB -0.508 32.097 32.600 0.007 0.000 1.401 26 M HN -0.093 nan 8.290 nan 0.000 0.440 27 L N -1.521 119.705 121.223 0.005 0.000 2.640 27 L HA 0.193 4.556 4.340 0.038 0.000 0.230 27 L C 2.367 179.159 176.870 -0.129 0.000 1.123 27 L CA -0.176 54.570 54.840 -0.156 0.000 0.900 27 L CB -0.480 41.374 42.059 -0.341 0.000 1.146 27 L HN 0.205 nan 8.230 nan 0.000 0.484 28 A N 0.192 123.078 122.820 0.109 0.000 1.865 28 A HA -0.198 4.145 4.320 0.038 0.000 0.217 28 A C 2.464 180.163 177.584 0.193 0.000 1.191 28 A CA 2.257 54.437 52.037 0.239 0.000 0.623 28 A CB -0.517 18.584 19.000 0.168 0.000 0.826 28 A HN 0.345 nan 8.150 nan 0.000 0.444 29 S N -1.136 114.641 115.700 0.129 0.000 2.399 29 S HA -0.099 4.394 4.470 0.038 0.000 0.231 29 S C 1.594 176.314 174.600 0.200 0.000 1.022 29 S CA 1.297 59.585 58.200 0.148 0.000 0.983 29 S CB -0.498 62.764 63.200 0.103 0.000 0.803 29 S HN 0.615 nan 8.310 nan 0.000 0.480 30 F N 2.327 122.264 119.950 -0.023 0.000 2.051 30 F HA -0.120 4.430 4.527 0.038 0.000 0.296 30 F C 1.650 177.445 175.800 -0.009 0.000 1.122 30 F CA 1.226 59.186 58.000 -0.067 0.000 1.201 30 F CB -0.732 38.121 39.000 -0.245 0.000 0.978 30 F HN 0.116 nan 8.300 nan 0.000 0.472 31 F N 0.431 120.336 119.950 -0.075 0.000 2.120 31 F HA -0.207 4.342 4.527 0.037 0.000 0.300 31 F C 2.685 178.392 175.800 -0.155 0.000 1.095 31 F CA 1.948 59.825 58.000 -0.206 0.000 1.249 31 F CB -1.707 37.288 39.000 -0.009 0.000 0.995 31 F HN 0.275 nan 8.300 nan 0.000 0.480 32 H N -0.227 118.879 119.070 0.059 0.000 2.326 32 H HA -0.008 4.570 4.556 0.038 0.000 0.301 32 H C 2.112 177.365 175.328 -0.125 0.000 1.081 32 H CA 1.762 57.801 56.048 -0.015 0.000 1.334 32 H CB -0.259 29.509 29.762 0.010 0.000 1.385 32 H HN 0.097 nan 8.280 nan 0.000 0.504 33 A N -0.784 121.924 122.820 -0.185 0.000 2.014 33 A HA -0.058 4.285 4.320 0.038 0.000 0.218 33 A C 2.303 179.557 177.584 -0.550 0.000 1.163 33 A CA 1.650 53.484 52.037 -0.338 0.000 0.652 33 A CB -0.530 18.457 19.000 -0.022 0.000 0.808 33 A HN 0.570 nan 8.150 nan 0.000 0.449 34 T N -0.851 113.486 114.554 -0.362 0.000 3.010 34 T HA 0.256 4.629 4.350 0.038 0.000 0.252 34 T C 1.563 176.290 174.700 0.045 0.000 1.047 34 T CA 1.089 63.040 62.100 -0.248 0.000 1.140 34 T CB -0.043 68.611 68.868 -0.356 0.000 0.885 34 T HN 0.300 nan 8.240 nan 0.000 0.464 35 L N -0.698 120.514 121.223 -0.018 0.000 3.031 35 L HA 0.272 4.635 4.340 0.038 0.000 0.167 35 L C 1.852 178.752 176.870 0.051 0.000 1.203 35 L CA -0.193 54.727 54.840 0.134 0.000 0.857 35 L CB -0.516 41.521 42.059 -0.036 0.000 1.368 35 L HN -0.010 nan 8.230 nan 0.000 0.534 36 L N 1.063 122.229 121.223 -0.094 0.000 2.085 36 L HA -0.279 4.084 4.340 0.038 0.000 0.218 36 L C 2.425 179.197 176.870 -0.162 0.000 1.080 36 L CA 1.842 56.619 54.840 -0.106 0.000 0.776 36 L CB -1.040 40.993 42.059 -0.043 0.000 0.891 36 L HN 0.218 nan 8.230 nan 0.000 0.437 37 K N -1.300 118.843 120.400 -0.429 0.000 2.360 37 K HA -0.081 4.262 4.320 0.038 0.000 0.201 37 K C 0.505 176.838 176.600 -0.446 0.000 1.046 37 K CA 0.717 56.657 56.287 -0.579 0.000 0.945 37 K CB -0.004 31.940 32.500 -0.927 0.000 0.750 37 K HN 0.419 nan 8.250 nan 0.000 0.464 38 H N -0.968 118.111 119.070 0.015 0.000 2.567 38 H HA 0.199 4.778 4.556 0.038 0.000 0.345 38 H C -0.158 175.271 175.328 0.169 0.000 1.169 38 H CA -0.403 55.662 56.048 0.028 0.000 1.227 38 H CB 1.763 31.492 29.762 -0.055 0.000 1.607 38 H HN 0.015 nan 8.280 nan 0.000 0.534 39 E N 0.273 120.524 120.200 0.085 0.000 2.501 39 E HA 0.042 4.414 4.350 0.038 0.000 0.201 39 E C -0.552 175.808 176.600 -0.401 0.000 1.016 39 E CA -0.129 56.303 56.400 0.054 0.000 0.920 39 E CB 0.404 30.111 29.700 0.012 0.000 1.023 39 E HN 0.607 nan 8.360 nan 0.000 0.474 40 N N -1.995 116.016 118.700 -1.147 0.000 3.322 40 N HA -0.021 4.742 4.740 0.038 0.000 0.233 40 N C -0.147 174.303 175.510 -1.767 0.000 1.399 40 N CA -0.648 51.435 53.050 -1.611 0.000 0.894 40 N CB 0.336 38.426 38.487 -0.662 0.000 1.440 40 N HN -0.134 nan 8.380 nan 0.000 0.503 41 L N 0.898 121.398 121.223 -1.205 0.000 2.042 41 L HA 0.160 4.523 4.340 0.038 0.000 0.210 41 L C 2.097 178.704 176.870 -0.438 0.000 1.076 41 L CA 2.727 57.210 54.840 -0.595 0.000 0.749 41 L CB -1.165 40.796 42.059 -0.162 0.000 0.893 41 L HN 0.926 nan 8.230 nan 0.000 0.432 42 G N -1.366 107.176 108.800 -0.429 0.000 2.529 42 G HA2 -0.348 3.635 3.960 0.038 0.000 0.219 42 G HA3 -0.348 3.635 3.960 0.038 0.000 0.219 42 G C 1.506 176.276 174.900 -0.216 0.000 1.177 42 G CA 1.247 46.140 45.100 -0.345 0.000 0.773 42 G HN 0.550 nan 8.290 nan 0.000 0.573 43 S N 1.112 116.613 115.700 -0.332 0.000 2.406 43 S HA 0.185 4.678 4.470 0.038 0.000 0.228 43 S C 2.648 176.888 174.600 -0.600 0.000 1.020 43 S CA 1.065 59.062 58.200 -0.340 0.000 0.965 43 S CB -0.238 62.798 63.200 -0.273 0.000 0.798 43 S HN 0.614 nan 8.310 nan 0.000 0.488 44 A N 1.556 124.022 122.820 -0.589 0.000 1.929 44 A HA 0.120 4.463 4.320 0.038 0.000 0.216 44 A C 2.086 179.618 177.584 -0.087 0.000 1.176 44 A CA 0.870 52.651 52.037 -0.427 0.000 0.628 44 A CB -0.593 18.411 19.000 0.007 0.000 0.816 44 A HN 0.376 nan 8.150 nan 0.000 0.444 45 L N 0.923 122.135 121.223 -0.019 0.000 2.005 45 L HA -0.133 4.230 4.340 0.038 0.000 0.207 45 L C 2.842 179.814 176.870 0.170 0.000 1.072 45 L CA 2.836 57.758 54.840 0.137 0.000 0.744 45 L CB -0.900 41.241 42.059 0.136 0.000 0.895 45 L HN 0.513 nan 8.230 nan 0.000 0.433 46 S N -1.743 114.073 115.700 0.193 0.000 2.402 46 S HA -0.328 4.165 4.470 0.038 0.000 0.233 46 S C 2.136 176.772 174.600 0.060 0.000 1.030 46 S CA 1.614 59.870 58.200 0.093 0.000 1.003 46 S CB -1.291 61.934 63.200 0.042 0.000 0.813 46 S HN 0.581 nan 8.310 nan 0.000 0.477 47 Y N 1.870 122.130 120.300 -0.068 0.000 2.184 47 Y HA 0.109 4.682 4.550 0.038 0.000 0.290 47 Y C 2.073 177.982 175.900 0.016 0.000 1.129 47 Y CA 1.441 59.521 58.100 -0.032 0.000 1.144 47 Y CB -0.238 38.184 38.460 -0.063 0.000 0.995 47 Y HN 0.233 nan 8.280 nan 0.000 0.513 48 I N -0.505 120.193 120.570 0.214 0.000 2.202 48 I HA -0.307 3.886 4.170 0.038 0.000 0.242 48 I C 2.229 178.356 176.117 0.016 0.000 1.091 48 I CA 1.126 62.510 61.300 0.140 0.000 1.368 48 I CB -0.488 37.611 38.000 0.165 0.000 1.058 48 I HN 0.222 nan 8.210 nan 0.000 0.410 49 L N 0.683 121.926 121.223 0.035 0.000 2.042 49 L HA -0.246 4.116 4.340 0.038 0.000 0.210 49 L C 2.895 179.767 176.870 0.002 0.000 1.076 49 L CA 1.451 56.303 54.840 0.019 0.000 0.749 49 L CB -0.779 41.311 42.059 0.051 0.000 0.893 49 L HN 0.274 nan 8.230 nan 0.000 0.432 50 A N 0.440 123.241 122.820 -0.032 0.000 1.841 50 A HA -0.252 4.091 4.320 0.038 0.000 0.216 50 A C 2.040 179.588 177.584 -0.060 0.000 1.199 50 A CA 2.109 54.109 52.037 -0.061 0.000 0.621 50 A CB -0.787 18.145 19.000 -0.113 0.000 0.835 50 A HN 0.445 nan 8.150 nan 0.000 0.445 51 N N 0.015 118.654 118.700 -0.102 0.000 2.184 51 N HA -0.153 4.610 4.740 0.038 0.000 0.190 51 N C 1.564 177.083 175.510 0.015 0.000 1.011 51 N CA 1.421 54.435 53.050 -0.059 0.000 0.867 51 N CB -0.241 38.216 38.487 -0.050 0.000 0.993 51 N HN 0.450 nan 8.380 nan 0.000 0.433 52 K N 0.526 120.951 120.400 0.040 0.000 2.116 52 K HA 0.096 4.439 4.320 0.038 0.000 0.203 52 K C 1.879 178.544 176.600 0.109 0.000 1.052 52 K CA 0.403 56.774 56.287 0.141 0.000 0.952 52 K CB -0.055 32.545 32.500 0.166 0.000 0.729 52 K HN 0.244 nan 8.250 nan 0.000 0.446 53 L N 1.057 122.317 121.223 0.062 0.000 2.558 53 L HA 0.136 4.499 4.340 0.038 0.000 0.225 53 L C 0.903 177.771 176.870 -0.003 0.000 1.128 53 L CA -0.373 54.475 54.840 0.013 0.000 0.868 53 L CB -0.274 41.806 42.059 0.036 0.000 1.006 53 L HN -0.094 nan 8.230 nan 0.000 0.454 54 A N 1.305 124.126 122.820 0.002 0.000 2.565 54 A HA 0.159 4.502 4.320 0.038 0.000 0.237 54 A C 0.142 177.730 177.584 0.006 0.000 1.053 54 A CA 0.469 52.509 52.037 0.005 0.000 0.755 54 A CB -0.063 18.933 19.000 -0.007 0.000 0.980 54 A HN 0.375 nan 8.150 nan 0.000 0.506 55 N N 1.917 120.638 118.700 0.034 0.000 2.331 55 N HA 0.377 5.140 4.740 0.038 0.000 0.280 55 N C -2.667 172.871 175.510 0.047 0.000 1.155 55 N CA -1.689 51.389 53.050 0.045 0.000 0.822 55 N CB 2.053 40.600 38.487 0.100 0.000 1.619 55 N HN 0.061 nan 8.380 nan 0.000 0.476 56 P HA 0.042 nan 4.420 nan 0.000 0.219 56 P C 1.328 178.645 177.300 0.028 0.000 1.146 56 P CA 1.059 64.174 63.100 0.025 0.000 0.808 56 P CB 0.379 32.090 31.700 0.019 0.000 0.779 57 I N -2.247 118.355 120.570 0.054 0.000 2.315 57 I HA -0.096 4.097 4.170 0.038 0.000 0.248 57 I C 1.522 177.634 176.117 -0.008 0.000 1.117 57 I CA 1.105 62.423 61.300 0.030 0.000 1.404 57 I CB -0.171 37.875 38.000 0.077 0.000 1.071 57 I HN -0.009 nan 8.210 nan 0.000 0.419 58 M N 1.394 121.021 119.600 0.045 0.000 2.164 58 M HA 0.428 4.931 4.480 0.038 0.000 0.260 58 M C -2.874 173.450 176.300 0.039 0.000 0.974 58 M CA -1.742 53.570 55.300 0.019 0.000 1.020 58 M CB 1.964 34.571 32.600 0.012 0.000 1.903 58 M HN -0.312 nan 8.290 nan 0.000 0.469 59 P HA 0.299 nan 4.420 nan 0.000 0.274 59 P C 0.080 177.376 177.300 -0.008 0.000 1.246 59 P CA -0.115 62.987 63.100 0.003 0.000 0.795 59 P CB 0.672 32.369 31.700 -0.005 0.000 1.006 60 A N 1.976 124.781 122.820 -0.024 0.000 1.884 60 A HA -0.238 4.105 4.320 0.038 0.000 0.219 60 A C 2.099 179.646 177.584 -0.061 0.000 1.197 60 A CA 1.896 53.900 52.037 -0.055 0.000 0.637 60 A CB -1.812 17.133 19.000 -0.092 0.000 0.827 60 A HN 0.653 nan 8.150 nan 0.000 0.450 61 I N -0.871 119.669 120.570 -0.050 0.000 2.335 61 I HA -0.267 3.926 4.170 0.038 0.000 0.251 61 I C 2.530 178.630 176.117 -0.029 0.000 1.129 61 I CA 1.300 62.577 61.300 -0.039 0.000 1.402 61 I CB -0.110 37.879 38.000 -0.019 0.000 1.069 61 I HN 0.370 nan 8.210 nan 0.000 0.424 62 A N 0.255 123.060 122.820 -0.024 0.000 2.021 62 A HA -0.007 4.336 4.320 0.038 0.000 0.216 62 A C 2.110 179.680 177.584 -0.023 0.000 1.163 62 A CA 0.731 52.756 52.037 -0.021 0.000 0.676 62 A CB -0.489 18.500 19.000 -0.018 0.000 0.818 62 A HN 0.453 nan 8.150 nan 0.000 0.453 63 I N -0.966 119.591 120.570 -0.022 0.000 2.353 63 I HA -0.165 4.027 4.170 0.038 0.000 0.248 63 I C 2.565 178.648 176.117 -0.057 0.000 1.119 63 I CA 1.082 62.369 61.300 -0.022 0.000 1.417 63 I CB -0.196 37.802 38.000 -0.005 0.000 1.078 63 I HN 0.329 nan 8.210 nan 0.000 0.421 64 R N 1.255 121.716 120.500 -0.065 0.000 2.103 64 R HA -0.224 4.139 4.340 0.038 0.000 0.242 64 R C 2.107 178.350 176.300 -0.094 0.000 1.142 64 R CA 1.813 57.865 56.100 -0.080 0.000 0.960 64 R CB -0.130 30.137 30.300 -0.054 0.000 0.858 64 R HN 0.410 nan 8.270 nan 0.000 0.439 65 E N -0.320 119.841 120.200 -0.065 0.000 2.058 65 E HA -0.192 4.181 4.350 0.038 0.000 0.194 65 E C 2.060 178.606 176.600 -0.090 0.000 0.997 65 E CA 1.751 58.114 56.400 -0.063 0.000 0.801 65 E CB -0.110 29.570 29.700 -0.033 0.000 0.746 65 E HN 0.224 nan 8.360 nan 0.000 0.450 66 V N 1.457 121.327 119.914 -0.073 0.000 2.261 66 V HA -0.233 3.910 4.120 0.038 0.000 0.246 66 V C 2.533 178.507 176.094 -0.200 0.000 1.047 66 V CA 1.394 63.656 62.300 -0.063 0.000 1.015 66 V CB -0.593 31.232 31.823 0.004 0.000 0.642 66 V HN 0.091 nan 8.190 nan 0.000 0.446 67 V N -0.030 119.730 119.914 -0.257 0.000 2.252 67 V HA -0.341 3.802 4.120 0.038 0.000 0.249 67 V C 2.464 178.124 176.094 -0.724 0.000 1.056 67 V CA 2.418 64.413 62.300 -0.508 0.000 1.022 67 V CB -0.688 30.869 31.823 -0.443 0.000 0.641 67 V HN 0.613 nan 8.190 nan 0.000 0.445 68 E N -0.688 119.254 120.200 -0.429 0.000 2.204 68 E HA -0.246 4.127 4.350 0.038 0.000 0.194 68 E C 2.269 178.705 176.600 -0.272 0.000 0.989 68 E CA 1.085 57.304 56.400 -0.301 0.000 0.824 68 E CB -0.064 29.556 29.700 -0.133 0.000 0.756 68 E HN 0.712 nan 8.360 nan 0.000 0.477 69 E N 0.583 120.612 120.200 -0.285 0.000 2.072 69 E HA -0.191 4.182 4.350 0.038 0.000 0.191 69 E C 1.984 178.232 176.600 -0.587 0.000 0.985 69 E CA 0.932 57.171 56.400 -0.268 0.000 0.801 69 E CB -0.010 29.620 29.700 -0.117 0.000 0.750 69 E HN 0.210 nan 8.360 nan 0.000 0.452 70 A N 0.507 122.751 122.820 -0.959 0.000 1.858 70 A HA -0.176 4.167 4.320 0.038 0.000 0.216 70 A C 1.926 179.082 177.584 -0.715 0.000 1.190 70 A CA 1.373 52.482 52.037 -1.547 0.000 0.617 70 A CB -0.966 17.276 19.000 -1.262 0.000 0.827 70 A HN 0.401 nan 8.150 nan 0.000 0.443 71 Y N 0.202 120.224 120.300 -0.463 0.000 2.315 71 Y HA -0.155 4.417 4.550 0.037 0.000 0.288 71 Y C 2.537 178.301 175.900 -0.226 0.000 1.154 71 Y CA 1.105 59.033 58.100 -0.288 0.000 1.229 71 Y CB -0.654 37.681 38.460 -0.207 0.000 0.980 71 Y HN 0.315 nan 8.280 nan 0.000 0.540 72 R N -1.135 119.315 120.500 -0.084 0.000 2.119 72 R HA -0.079 4.284 4.340 0.038 0.000 0.222 72 R C 2.615 178.886 176.300 -0.048 0.000 1.088 72 R CA 1.160 57.226 56.100 -0.057 0.000 0.984 72 R CB -0.343 29.926 30.300 -0.052 0.000 0.884 72 R HN 0.192 nan 8.270 nan 0.000 0.447 73 S N 0.522 116.158 115.700 -0.107 0.000 2.362 73 S HA -0.120 4.373 4.470 0.038 0.000 0.221 73 S C 0.505 175.137 174.600 0.053 0.000 1.032 73 S CA 0.976 59.200 58.200 0.040 0.000 0.973 73 S CB 0.127 63.481 63.200 0.257 0.000 0.849 73 S HN 0.126 nan 8.310 nan 0.000 0.465 74 D N 0.150 120.520 120.400 -0.050 0.000 2.404 74 D HA 0.611 5.274 4.640 0.038 0.000 0.267 74 D C 0.431 176.743 176.300 0.020 0.000 1.194 74 D CA 0.078 54.100 54.000 0.038 0.000 0.910 74 D CB 1.043 41.908 40.800 0.109 0.000 1.090 74 D HN 0.208 nan 8.370 nan 0.000 0.511 75 A N 2.958 125.792 122.820 0.024 0.000 2.067 75 A HA -0.189 4.154 4.320 0.038 0.000 0.219 75 A C 1.861 179.435 177.584 -0.016 0.000 1.158 75 A CA 0.933 52.959 52.037 -0.017 0.000 0.661 75 A CB -0.706 18.285 19.000 -0.015 0.000 0.801 75 A HN 0.778 nan 8.150 nan 0.000 0.452 76 H N -0.358 118.690 119.070 -0.038 0.000 2.521 76 H HA -0.017 4.562 4.556 0.039 0.000 0.286 76 H C 1.697 176.999 175.328 -0.043 0.000 1.034 76 H CA 1.267 57.297 56.048 -0.031 0.000 1.278 76 H CB -0.062 29.705 29.762 0.008 0.000 1.386 76 H HN 0.515 nan 8.280 nan 0.000 0.567 77 M N -0.073 119.453 119.600 -0.124 0.000 2.159 77 M HA -0.169 4.334 4.480 0.038 0.000 0.263 77 M C 2.279 178.394 176.300 -0.308 0.000 1.063 77 M CA 1.337 56.539 55.300 -0.162 0.000 1.110 77 M CB -0.162 32.444 32.600 0.010 0.000 1.374 77 M HN 0.250 nan 8.290 nan 0.000 0.411 78 I N -0.590 119.729 120.570 -0.420 0.000 2.315 78 I HA -0.206 3.987 4.170 0.038 0.000 0.248 78 I C 2.341 178.299 176.117 -0.265 0.000 1.117 78 I CA 0.814 61.848 61.300 -0.443 0.000 1.404 78 I CB -0.377 37.338 38.000 -0.476 0.000 1.071 78 I HN 0.058 nan 8.210 nan 0.000 0.419 79 V N 0.139 119.896 119.914 -0.262 0.000 2.270 79 V HA -0.263 3.880 4.120 0.038 0.000 0.245 79 V C 2.556 178.515 176.094 -0.225 0.000 1.043 79 V CA 2.048 64.230 62.300 -0.197 0.000 1.014 79 V CB -0.561 31.198 31.823 -0.107 0.000 0.645 79 V HN 0.361 nan 8.190 nan 0.000 0.447 80 S N 0.293 115.742 115.700 -0.418 0.000 2.378 80 S HA -0.354 4.139 4.470 0.038 0.000 0.229 80 S C 2.221 176.765 174.600 -0.095 0.000 1.052 80 S CA 1.956 60.006 58.200 -0.251 0.000 1.084 80 S CB -0.748 62.303 63.200 -0.248 0.000 0.950 80 S HN 0.696 nan 8.310 nan 0.000 0.440 81 A N 1.475 124.238 122.820 -0.095 0.000 1.892 81 A HA -0.074 4.268 4.320 0.038 0.000 0.218 81 A C 2.387 180.064 177.584 0.155 0.000 1.188 81 A CA 2.212 54.270 52.037 0.035 0.000 0.631 81 A CB -1.293 17.714 19.000 0.011 0.000 0.822 81 A HN 0.599 nan 8.150 nan 0.000 0.447 82 A N -0.657 122.197 122.820 0.055 0.000 1.858 82 A HA -0.181 4.162 4.320 0.038 0.000 0.216 82 A C 2.202 179.839 177.584 0.088 0.000 1.190 82 A CA 1.639 53.720 52.037 0.073 0.000 0.617 82 A CB -0.507 18.506 19.000 0.022 0.000 0.827 82 A HN 0.414 nan 8.150 nan 0.000 0.443 83 R N 0.282 120.815 120.500 0.056 0.000 2.103 83 R HA -0.144 4.219 4.340 0.038 0.000 0.242 83 R C 1.516 177.870 176.300 0.090 0.000 1.142 83 R CA 1.673 57.811 56.100 0.063 0.000 0.960 83 R CB -1.038 29.287 30.300 0.042 0.000 0.858 83 R HN 0.566 nan 8.270 nan 0.000 0.439 84 D N 0.359 120.832 120.400 0.121 0.000 2.144 84 D HA -0.086 4.577 4.640 0.038 0.000 0.200 84 D C 2.048 178.490 176.300 0.237 0.000 0.978 84 D CA 0.801 54.908 54.000 0.178 0.000 0.833 84 D CB -0.218 40.689 40.800 0.179 0.000 0.961 84 D HN 0.168 nan 8.370 nan 0.000 0.470 85 I N 0.290 121.004 120.570 0.240 0.000 2.142 85 I HA -0.248 3.945 4.170 0.038 0.000 0.240 85 I C 2.164 178.325 176.117 0.073 0.000 1.078 85 I CA 0.656 62.000 61.300 0.073 0.000 1.343 85 I CB -0.189 37.841 38.000 0.049 0.000 1.046 85 I HN -0.049 nan 8.210 nan 0.000 0.405 86 L N 0.570 121.866 121.223 0.123 0.000 1.989 86 L HA -0.225 4.138 4.340 0.038 0.000 0.211 86 L C 2.663 179.561 176.870 0.048 0.000 1.071 86 L CA 2.290 57.203 54.840 0.122 0.000 0.749 86 L CB -1.344 40.791 42.059 0.127 0.000 0.890 86 L HN 0.267 nan 8.230 nan 0.000 0.431 87 A N -0.979 121.870 122.820 0.049 0.000 1.892 87 A HA -0.207 4.136 4.320 0.038 0.000 0.218 87 A C 2.395 179.977 177.584 -0.004 0.000 1.188 87 A CA 2.205 54.257 52.037 0.024 0.000 0.631 87 A CB -1.105 17.914 19.000 0.032 0.000 0.822 87 A HN 0.239 nan 8.150 nan 0.000 0.447 88 V N -0.128 119.785 119.914 -0.002 0.000 2.332 88 V HA -0.260 3.883 4.120 0.038 0.000 0.248 88 V C 2.674 178.715 176.094 -0.088 0.000 1.055 88 V CA 2.319 64.594 62.300 -0.042 0.000 1.038 88 V CB -0.781 31.016 31.823 -0.043 0.000 0.651 88 V HN 0.622 nan 8.190 nan 0.000 0.450 89 R N -0.756 119.672 120.500 -0.120 0.000 2.090 89 R HA -0.098 4.265 4.340 0.038 0.000 0.228 89 R C 2.194 178.405 176.300 -0.149 0.000 1.110 89 R CA 1.231 57.209 56.100 -0.202 0.000 0.973 89 R CB -0.149 29.907 30.300 -0.407 0.000 0.869 89 R HN 0.327 nan 8.270 nan 0.000 0.440 90 L N 0.640 121.808 121.223 -0.091 0.000 2.072 90 L HA -0.061 4.302 4.340 0.038 0.000 0.205 90 L C 2.266 179.106 176.870 -0.050 0.000 1.079 90 L CA 1.716 56.521 54.840 -0.058 0.000 0.752 90 L CB -0.531 41.515 42.059 -0.022 0.000 0.906 90 L HN 0.108 nan 8.230 nan 0.000 0.436 91 R N -1.125 119.347 120.500 -0.046 0.000 2.140 91 R HA 0.011 4.374 4.340 0.038 0.000 0.213 91 R C 0.073 176.344 176.300 -0.049 0.000 1.059 91 R CA 0.422 56.499 56.100 -0.039 0.000 1.000 91 R CB 0.040 30.322 30.300 -0.030 0.000 0.910 91 R HN 0.173 nan 8.270 nan 0.000 0.455 92 D N 0.816 121.177 120.400 -0.065 0.000 2.427 92 D HA 0.135 4.798 4.640 0.038 0.000 0.226 92 D C -1.949 174.311 176.300 -0.067 0.000 1.076 92 D CA -2.763 51.194 54.000 -0.071 0.000 0.849 92 D CB 1.704 42.446 40.800 -0.097 0.000 1.052 92 D HN -0.183 nan 8.370 nan 0.000 0.515 93 P HA -0.003 nan 4.420 nan 0.000 0.226 93 P C 0.895 178.171 177.300 -0.040 0.000 1.153 93 P CA 0.539 63.612 63.100 -0.043 0.000 0.777 93 P CB 0.230 31.913 31.700 -0.029 0.000 0.794 94 A N -0.066 122.731 122.820 -0.037 0.000 2.067 94 A HA 0.059 4.402 4.320 0.038 0.000 0.217 94 A C 1.125 178.686 177.584 -0.039 0.000 1.156 94 A CA 0.706 52.727 52.037 -0.026 0.000 0.683 94 A CB -1.028 17.967 19.000 -0.008 0.000 0.808 94 A HN 0.203 nan 8.150 nan 0.000 0.455 95 V N -0.556 119.319 119.914 -0.065 0.000 2.406 95 V HA 0.553 4.696 4.120 0.038 0.000 0.272 95 V C -0.392 175.636 176.094 -0.111 0.000 1.043 95 V CA -0.074 62.178 62.300 -0.082 0.000 0.915 95 V CB 1.198 32.959 31.823 -0.103 0.000 0.988 95 V HN 0.402 nan 8.190 nan 0.000 0.466 96 D N 2.463 122.801 120.400 -0.103 0.000 2.535 96 D HA 0.269 4.932 4.640 0.038 0.000 0.229 96 D C 0.105 176.308 176.300 -0.161 0.000 1.238 96 D CA -0.192 53.732 54.000 -0.126 0.000 0.824 96 D CB 0.272 41.026 40.800 -0.077 0.000 1.045 96 D HN 0.666 nan 8.370 nan 0.000 0.500 97 K N -0.355 119.938 120.400 -0.178 0.000 2.469 97 K HA 0.271 4.614 4.320 0.038 0.000 0.254 97 K C -0.445 176.019 176.600 -0.226 0.000 0.939 97 K CA -0.832 55.352 56.287 -0.171 0.000 0.812 97 K CB 1.755 34.212 32.500 -0.072 0.000 1.301 97 K HN -0.225 nan 8.250 nan 0.000 0.433 98 Y N 0.348 120.585 120.300 -0.106 0.000 2.314 98 Y HA -0.213 4.360 4.550 0.039 0.000 0.293 98 Y C 2.520 178.322 175.900 -0.163 0.000 1.129 98 Y CA 1.577 59.604 58.100 -0.122 0.000 1.201 98 Y CB 0.077 38.474 38.460 -0.106 0.000 0.999 98 Y HN 0.649 nan 8.280 nan 0.000 0.541 99 S N -1.601 114.090 115.700 -0.016 0.000 2.428 99 S HA -0.146 4.347 4.470 0.038 0.000 0.230 99 S C 1.867 176.372 174.600 -0.158 0.000 1.014 99 S CA 1.238 59.377 58.200 -0.101 0.000 0.957 99 S CB -0.930 62.194 63.200 -0.128 0.000 0.784 99 S HN 0.365 nan 8.310 nan 0.000 0.499 100 T N 3.848 118.334 114.554 -0.114 0.000 2.607 100 T HA -0.043 4.330 4.350 0.038 0.000 0.267 100 T C -0.599 174.014 174.700 -0.144 0.000 1.049 100 T CA 1.869 63.933 62.100 -0.060 0.000 1.162 100 T CB -1.602 67.269 68.868 0.005 0.000 0.863 100 T HN 0.413 nan 8.240 nan 0.000 0.424 101 P HA -0.017 nan 4.420 nan 0.000 0.215 101 P C 1.664 178.497 177.300 -0.779 0.000 1.153 101 P CA 0.579 63.396 63.100 -0.472 0.000 0.853 101 P CB -0.185 31.181 31.700 -0.557 0.000 0.788 102 L N -1.226 119.582 121.223 -0.691 0.000 2.056 102 L HA -0.100 4.263 4.340 0.038 0.000 0.207 102 L C 2.125 178.995 176.870 -0.001 0.000 1.078 102 L CA 1.808 56.374 54.840 -0.457 0.000 0.749 102 L CB -1.222 40.721 42.059 -0.193 0.000 0.901 102 L HN -0.125 nan 8.230 nan 0.000 0.433 103 L N -2.337 118.803 121.223 -0.138 0.000 2.095 103 L HA -0.108 4.255 4.340 0.038 0.000 0.204 103 L C 1.596 178.519 176.870 0.088 0.000 1.080 103 L CA 0.868 55.609 54.840 -0.165 0.000 0.759 103 L CB -0.233 41.369 42.059 -0.763 0.000 0.914 103 L HN 0.279 nan 8.230 nan 0.000 0.439 104 Y N -1.838 118.557 120.300 0.159 0.000 2.494 104 Y HA 0.296 4.867 4.550 0.036 0.000 0.271 104 Y C 0.619 176.465 175.900 -0.089 0.000 1.113 104 Y CA -1.090 57.084 58.100 0.125 0.000 1.240 104 Y CB 0.156 38.674 38.460 0.096 0.000 1.268 104 Y HN -0.162 nan 8.280 nan 0.000 0.510 105 L N 3.665 124.793 121.223 -0.159 0.000 2.295 105 L HA 0.204 4.567 4.340 0.038 0.000 0.288 105 L C 1.509 178.141 176.870 -0.397 0.000 1.079 105 L CA -0.209 54.522 54.840 -0.183 0.000 0.830 105 L CB 0.913 42.900 42.059 -0.120 0.000 1.200 105 L HN 0.215 nan 8.230 nan 0.000 0.438 106 K N 2.334 122.577 120.400 -0.263 0.000 2.147 106 K HA -0.127 4.216 4.320 0.038 0.000 0.205 106 K C 1.652 178.083 176.600 -0.281 0.000 1.049 106 K CA 1.441 57.485 56.287 -0.404 0.000 0.936 106 K CB -0.255 32.057 32.500 -0.313 0.000 0.722 106 K HN 0.679 nan 8.250 nan 0.000 0.446 107 G N 1.143 109.870 108.800 -0.121 0.000 2.422 107 G HA2 -0.277 3.706 3.960 0.038 0.000 0.218 107 G HA3 -0.277 3.706 3.960 0.038 0.000 0.218 107 G C 1.290 176.165 174.900 -0.041 0.000 1.146 107 G CA 0.664 45.733 45.100 -0.051 0.000 0.769 107 G HN 0.418 nan 8.290 nan 0.000 0.547 108 F N 1.166 121.000 119.950 -0.192 0.000 2.113 108 F HA -0.039 4.509 4.527 0.034 0.000 0.297 108 F C 2.663 178.419 175.800 -0.073 0.000 1.103 108 F CA 2.064 59.975 58.000 -0.148 0.000 1.248 108 F CB -0.417 38.466 39.000 -0.196 0.000 0.999 108 F HN 0.321 nan 8.300 nan 0.000 0.475 109 H N -0.382 118.692 119.070 0.006 0.000 2.319 109 H HA -0.153 4.424 4.556 0.034 0.000 0.299 109 H C 2.407 177.645 175.328 -0.151 0.000 1.092 109 H CA 0.905 56.874 56.048 -0.131 0.000 1.302 109 H CB -0.438 29.150 29.762 -0.289 0.000 1.373 109 H HN 0.412 nan 8.280 nan 0.000 0.497 110 A N 1.117 123.920 122.820 -0.028 0.000 1.883 110 A HA -0.179 4.164 4.320 0.038 0.000 0.217 110 A C 2.295 179.916 177.584 0.061 0.000 1.186 110 A CA 1.460 53.551 52.037 0.091 0.000 0.624 110 A CB -0.765 18.295 19.000 0.100 0.000 0.822 110 A HN 0.290 nan 8.150 nan 0.000 0.444 111 L N -0.356 120.844 121.223 -0.038 0.000 1.990 111 L HA -0.249 4.114 4.340 0.038 0.000 0.213 111 L C 2.543 179.409 176.870 -0.006 0.000 1.072 111 L CA 2.456 57.269 54.840 -0.045 0.000 0.755 111 L CB -0.737 41.225 42.059 -0.161 0.000 0.889 111 L HN 0.405 nan 8.230 nan 0.000 0.432 112 Q N -0.481 119.209 119.800 -0.184 0.000 2.079 112 Q HA -0.070 4.293 4.340 0.038 0.000 0.200 112 Q C 2.363 178.374 176.000 0.018 0.000 0.974 112 Q CA 1.664 57.391 55.803 -0.128 0.000 0.840 112 Q CB -1.095 27.502 28.738 -0.236 0.000 0.898 112 Q HN 0.626 nan 8.270 nan 0.000 0.430 113 A N 0.752 123.608 122.820 0.060 0.000 1.917 113 A HA -0.263 4.080 4.320 0.038 0.000 0.219 113 A C 2.073 179.716 177.584 0.099 0.000 1.182 113 A CA 1.839 53.934 52.037 0.097 0.000 0.633 113 A CB -1.122 17.973 19.000 0.158 0.000 0.819 113 A HN 0.491 nan 8.150 nan 0.000 0.448 114 Y N 0.564 120.882 120.300 0.031 0.000 2.165 114 Y HA -0.234 4.340 4.550 0.038 0.000 0.286 114 Y C 2.341 178.291 175.900 0.084 0.000 1.155 114 Y CA 2.124 60.244 58.100 0.034 0.000 1.164 114 Y CB -0.336 38.120 38.460 -0.007 0.000 0.978 114 Y HN 0.230 nan 8.280 nan 0.000 0.513 115 R N -0.019 120.272 120.500 -0.349 0.000 2.152 115 R HA -0.122 4.241 4.340 0.038 0.000 0.232 115 R C 1.977 178.208 176.300 -0.115 0.000 1.117 115 R CA 1.343 57.215 56.100 -0.380 0.000 0.981 115 R CB -0.306 29.948 30.300 -0.076 0.000 0.870 115 R HN 0.408 nan 8.270 nan 0.000 0.451 116 I N -0.052 120.492 120.570 -0.043 0.000 2.252 116 I HA -0.106 4.087 4.170 0.038 0.000 0.245 116 I C 2.486 178.665 176.117 0.104 0.000 1.102 116 I CA 1.377 62.699 61.300 0.036 0.000 1.385 116 I CB -1.748 36.252 38.000 0.000 0.000 1.064 116 I HN 0.182 nan 8.210 nan 0.000 0.414 117 G N -0.030 108.786 108.800 0.027 0.000 2.421 117 G HA2 -0.335 3.648 3.960 0.038 0.000 0.216 117 G HA3 -0.335 3.648 3.960 0.038 0.000 0.216 117 G C 1.678 176.617 174.900 0.066 0.000 1.171 117 G CA 1.291 46.427 45.100 0.060 0.000 0.775 117 G HN 0.427 nan 8.290 nan 0.000 0.543 118 H N -0.864 118.064 119.070 -0.236 0.000 2.319 118 H HA -0.181 4.398 4.556 0.038 0.000 0.297 118 H C 2.153 177.529 175.328 0.080 0.000 1.097 118 H CA 2.256 58.194 56.048 -0.184 0.000 1.285 118 H CB -0.430 29.004 29.762 -0.546 0.000 1.368 118 H HN 0.475 nan 8.280 nan 0.000 0.495 119 W N 0.732 121.965 121.300 -0.112 0.000 2.355 119 W HA -0.178 4.504 4.660 0.036 0.000 0.309 119 W C 2.111 178.597 176.519 -0.054 0.000 1.206 119 W CA 1.891 59.183 57.345 -0.088 0.000 1.284 119 W CB -0.623 28.815 29.460 -0.035 0.000 1.145 119 W HN 0.247 nan 8.180 nan 0.000 0.502 120 L N -0.454 120.806 121.223 0.061 0.000 1.990 120 L HA -0.314 4.049 4.340 0.038 0.000 0.213 120 L C 2.571 179.330 176.870 -0.186 0.000 1.072 120 L CA 1.945 56.711 54.840 -0.124 0.000 0.755 120 L CB -1.351 40.751 42.059 0.070 0.000 0.889 120 L HN 0.258 nan 8.230 nan 0.000 0.432 121 W N 0.940 122.114 121.300 -0.211 0.000 2.290 121 W HA -0.377 4.308 4.660 0.041 0.000 0.323 121 W C 2.556 178.914 176.519 -0.268 0.000 1.260 121 W CA 2.451 59.676 57.345 -0.200 0.000 1.266 121 W CB -0.252 29.118 29.460 -0.150 0.000 1.149 121 W HN 0.270 nan 8.180 nan 0.000 0.482 122 A N 0.101 122.823 122.820 -0.164 0.000 1.940 122 A HA -0.253 4.090 4.320 0.038 0.000 0.219 122 A C 1.766 179.132 177.584 -0.364 0.000 1.176 122 A CA 1.735 53.623 52.037 -0.249 0.000 0.631 122 A CB -0.966 17.862 19.000 -0.286 0.000 0.814 122 A HN 0.423 nan 8.150 nan 0.000 0.446 123 Q N -1.105 118.368 119.800 -0.544 0.000 2.482 123 Q HA -0.028 4.335 4.340 0.038 0.000 0.209 123 Q C -0.019 175.746 176.000 -0.392 0.000 0.961 123 Q CA 0.957 56.430 55.803 -0.549 0.000 0.945 123 Q CB -0.252 27.980 28.738 -0.844 0.000 1.012 123 Q HN 0.725 nan 8.270 nan 0.000 0.515 124 D N 0.577 120.738 120.400 -0.398 0.000 2.907 124 D HA -0.167 4.496 4.640 0.038 0.000 0.226 124 D C -0.753 175.342 176.300 -0.342 0.000 1.141 124 D CA 0.499 54.266 54.000 -0.389 0.000 0.779 124 D CB -0.674 39.955 40.800 -0.285 0.000 1.095 124 D HN 0.247 nan 8.370 nan 0.000 0.430 125 R N 0.418 120.718 120.500 -0.333 0.000 3.752 125 R HA 0.253 4.616 4.340 0.038 0.000 0.291 125 R C 1.364 177.542 176.300 -0.203 0.000 1.433 125 R CA -0.455 55.506 56.100 -0.230 0.000 1.518 125 R CB 0.487 30.680 30.300 -0.179 0.000 1.413 125 R HN 0.139 nan 8.270 nan 0.000 0.676 126 K N 0.774 120.981 120.400 -0.323 0.000 2.148 126 K HA -0.073 4.270 4.320 0.038 0.000 0.204 126 K C 1.974 178.538 176.600 -0.061 0.000 1.050 126 K CA 1.282 57.362 56.287 -0.344 0.000 0.942 126 K CB 0.112 32.172 32.500 -0.733 0.000 0.724 126 K HN 0.303 nan 8.250 nan 0.000 0.446 127 A N 1.518 124.298 122.820 -0.067 0.000 1.877 127 A HA -0.159 4.184 4.320 0.038 0.000 0.216 127 A C 2.095 179.717 177.584 0.064 0.000 1.186 127 A CA 1.191 53.231 52.037 0.005 0.000 0.620 127 A CB -0.486 18.497 19.000 -0.029 0.000 0.822 127 A HN 0.215 nan 8.150 nan 0.000 0.443 128 L N -0.371 120.876 121.223 0.040 0.000 2.093 128 L HA 0.027 4.390 4.340 0.038 0.000 0.208 128 L C 2.672 179.641 176.870 0.166 0.000 1.085 128 L CA 1.930 56.827 54.840 0.096 0.000 0.755 128 L CB -0.835 41.251 42.059 0.044 0.000 0.904 128 L HN 0.353 nan 8.230 nan 0.000 0.435 129 A N -0.204 122.697 122.820 0.136 0.000 1.883 129 A HA -0.203 4.140 4.320 0.038 0.000 0.217 129 A C 2.158 179.834 177.584 0.154 0.000 1.186 129 A CA 2.030 54.173 52.037 0.177 0.000 0.624 129 A CB -0.774 18.416 19.000 0.318 0.000 0.822 129 A HN 0.394 nan 8.150 nan 0.000 0.444 130 I N -1.485 119.190 120.570 0.175 0.000 2.226 130 I HA -0.208 3.985 4.170 0.038 0.000 0.245 130 I C 2.368 178.553 176.117 0.114 0.000 1.100 130 I CA 1.437 62.817 61.300 0.132 0.000 1.374 130 I CB -1.496 36.602 38.000 0.164 0.000 1.057 130 I HN 0.603 nan 8.210 nan 0.000 0.413 131 Y N 1.625 121.947 120.300 0.037 0.000 2.165 131 Y HA -0.232 4.346 4.550 0.047 0.000 0.286 131 Y C 2.419 178.331 175.900 0.020 0.000 1.155 131 Y CA 1.767 59.881 58.100 0.023 0.000 1.164 131 Y CB -0.364 38.104 38.460 0.014 0.000 0.978 131 Y HN 0.044 nan 8.280 nan 0.000 0.513 132 L N 0.121 121.325 121.223 -0.032 0.000 2.044 132 L HA -0.205 4.158 4.340 0.038 0.000 0.205 132 L C 2.723 179.538 176.870 -0.093 0.000 1.075 132 L CA 1.662 56.438 54.840 -0.107 0.000 0.747 132 L CB -0.889 41.203 42.059 0.055 0.000 0.903 132 L HN 0.300 nan 8.230 nan 0.000 0.435 133 Q N 0.673 120.456 119.800 -0.029 0.000 2.082 133 Q HA -0.294 4.069 4.340 0.038 0.000 0.211 133 Q C 1.829 177.802 176.000 -0.044 0.000 1.002 133 Q CA 2.360 58.152 55.803 -0.019 0.000 0.868 133 Q CB -0.149 28.565 28.738 -0.040 0.000 0.931 133 Q HN 0.515 nan 8.270 nan 0.000 0.414 134 N N -0.324 118.328 118.700 -0.080 0.000 2.409 134 N HA -0.134 4.629 4.740 0.038 0.000 0.179 134 N C 1.748 177.167 175.510 -0.152 0.000 1.032 134 N CA 1.063 54.062 53.050 -0.086 0.000 0.898 134 N CB -0.049 38.404 38.487 -0.057 0.000 0.971 134 N HN 0.325 nan 8.380 nan 0.000 0.441 135 Q N 1.320 120.964 119.800 -0.259 0.000 2.119 135 Q HA -0.017 4.346 4.340 0.038 0.000 0.201 135 Q C 1.839 177.704 176.000 -0.226 0.000 0.972 135 Q CA 1.214 56.832 55.803 -0.309 0.000 0.847 135 Q CB -0.200 28.246 28.738 -0.487 0.000 0.903 135 Q HN 0.065 nan 8.270 nan 0.000 0.433 136 V N 0.038 119.876 119.914 -0.127 0.000 2.379 136 V HA -0.194 3.949 4.120 0.038 0.000 0.245 136 V C 2.350 178.432 176.094 -0.019 0.000 1.044 136 V CA 1.601 63.883 62.300 -0.030 0.000 1.036 136 V CB -0.982 30.923 31.823 0.137 0.000 0.664 136 V HN 0.443 nan 8.190 nan 0.000 0.453 137 S N 0.225 115.914 115.700 -0.017 0.000 2.359 137 S HA -0.211 4.282 4.470 0.038 0.000 0.222 137 S C 2.020 176.595 174.600 -0.042 0.000 1.038 137 S CA 2.234 60.432 58.200 -0.004 0.000 1.051 137 S CB -0.309 62.888 63.200 -0.006 0.000 0.944 137 S HN 0.338 nan 8.310 nan 0.000 0.433 138 V N 2.116 121.975 119.914 -0.092 0.000 2.332 138 V HA -0.145 3.998 4.120 0.038 0.000 0.248 138 V C 2.816 178.810 176.094 -0.166 0.000 1.055 138 V CA 1.882 64.118 62.300 -0.106 0.000 1.038 138 V CB -1.421 30.333 31.823 -0.114 0.000 0.651 138 V HN 0.629 nan 8.190 nan 0.000 0.450 139 A N -0.817 121.809 122.820 -0.323 0.000 1.897 139 A HA -0.033 4.310 4.320 0.038 0.000 0.215 139 A C 1.749 178.990 177.584 -0.571 0.000 1.181 139 A CA 1.681 53.354 52.037 -0.608 0.000 0.620 139 A CB -0.349 18.002 19.000 -1.082 0.000 0.821 139 A HN 0.530 nan 8.150 nan 0.000 0.443 140 F N -1.927 118.047 119.950 0.041 0.000 2.746 140 F HA 0.412 4.948 4.527 0.014 0.000 0.320 140 F C 1.646 177.474 175.800 0.047 0.000 1.097 140 F CA -0.268 57.768 58.000 0.060 0.000 1.195 140 F CB -0.001 39.051 39.000 0.086 0.000 1.056 140 F HN 0.328 nan 8.300 nan 0.000 0.562 141 G N 1.078 109.968 108.800 0.150 0.000 2.155 141 G HA2 -0.238 3.745 3.960 0.038 0.000 0.257 141 G HA3 -0.238 3.745 3.960 0.038 0.000 0.257 141 G C -0.197 174.766 174.900 0.105 0.000 0.983 141 G CA 0.312 45.474 45.100 0.103 0.000 0.676 141 G HN 0.194 nan 8.290 nan 0.000 0.528 142 V N 0.687 120.683 119.914 0.138 0.000 2.384 142 V HA 0.565 4.708 4.120 0.038 0.000 0.287 142 V C -0.520 175.623 176.094 0.080 0.000 1.020 142 V CA -0.806 61.559 62.300 0.108 0.000 0.850 142 V CB 1.926 33.828 31.823 0.132 0.000 0.987 142 V HN 0.261 nan 8.190 nan 0.000 0.436 143 D N 5.247 125.676 120.400 0.048 0.000 2.472 143 D HA 0.475 5.138 4.640 0.038 0.000 0.234 143 D C -0.716 175.597 176.300 0.021 0.000 1.088 143 D CA -0.137 53.885 54.000 0.037 0.000 0.882 143 D CB 0.838 41.658 40.800 0.033 0.000 1.037 143 D HN 0.438 nan 8.370 nan 0.000 0.520 144 I N 3.368 123.954 120.570 0.026 0.000 2.389 144 I HA 0.140 4.333 4.170 0.038 0.000 0.288 144 I C 0.363 176.503 176.117 0.038 0.000 0.999 144 I CA -0.926 60.372 61.300 -0.003 0.000 1.129 144 I CB 1.758 39.724 38.000 -0.056 0.000 1.288 144 I HN 0.295 nan 8.210 nan 0.000 0.444 145 H N 8.690 127.710 119.070 -0.083 0.000 2.803 145 H HA 0.151 4.729 4.556 0.036 0.000 0.330 145 H C -1.696 173.603 175.328 -0.049 0.000 1.057 145 H CA -1.336 54.646 56.048 -0.109 0.000 1.458 145 H CB 1.787 31.416 29.762 -0.222 0.000 1.470 145 H HN 0.379 nan 8.280 nan 0.000 0.560 146 P HA -0.093 nan 4.420 nan 0.000 0.225 146 P C 0.808 177.972 177.300 -0.226 0.000 1.148 146 P CA 1.030 64.031 63.100 -0.166 0.000 0.779 146 P CB 0.149 31.734 31.700 -0.191 0.000 0.780 147 A N -0.101 122.463 122.820 -0.426 0.000 2.169 147 A HA 0.357 4.700 4.320 0.038 0.000 0.212 147 A C 1.412 178.993 177.584 -0.004 0.000 1.153 147 A CA 0.341 52.108 52.037 -0.450 0.000 0.756 147 A CB -0.935 17.689 19.000 -0.626 0.000 0.813 147 A HN 0.272 nan 8.150 nan 0.000 0.471 148 A N -0.051 122.813 122.820 0.074 0.000 2.547 148 A HA 0.389 4.732 4.320 0.038 0.000 0.233 148 A C 0.352 177.968 177.584 0.053 0.000 1.067 148 A CA 0.822 52.857 52.037 -0.003 0.000 0.763 148 A CB -0.192 18.719 19.000 -0.148 0.000 1.007 148 A HN 0.289 nan 8.150 nan 0.000 0.506 149 T N 2.730 117.260 114.554 -0.041 0.000 2.963 149 T HA 0.516 4.889 4.350 0.038 0.000 0.343 149 T C -0.404 174.236 174.700 -0.100 0.000 1.146 149 T CA 0.231 62.294 62.100 -0.062 0.000 1.016 149 T CB -0.346 68.531 68.868 0.016 0.000 1.046 149 T HN 0.419 nan 8.240 nan 0.000 0.496 150 I N 2.555 123.056 120.570 -0.115 0.000 2.382 150 I HA 0.474 4.667 4.170 0.038 0.000 0.286 150 I C 1.208 177.316 176.117 -0.017 0.000 1.002 150 I CA -0.776 60.444 61.300 -0.134 0.000 1.135 150 I CB 1.677 39.451 38.000 -0.378 0.000 1.288 150 I HN 0.630 nan 8.210 nan 0.000 0.448 151 G N 4.563 113.355 108.800 -0.013 0.000 2.447 151 G HA2 0.336 4.319 3.960 0.038 0.000 0.269 151 G HA3 0.336 4.319 3.960 0.038 0.000 0.269 151 G C -0.069 174.845 174.900 0.023 0.000 1.455 151 G CA -0.031 45.084 45.100 0.026 0.000 1.061 151 G HN 0.812 nan 8.290 nan 0.000 0.545 152 C N -4.789 114.529 119.300 0.031 0.000 3.161 152 C HA 0.863 5.346 4.460 0.038 0.000 0.330 152 C C 1.180 176.185 174.990 0.025 0.000 1.396 152 C CA 0.132 59.161 59.018 0.019 0.000 1.536 152 C CB 0.888 28.631 27.740 0.004 0.000 1.978 152 C HN 2.368 nan 8.230 nan 0.000 0.454 153 G N 1.000 109.818 108.800 0.031 0.000 2.273 153 G HA2 -0.133 3.850 3.960 0.038 0.000 0.280 153 G HA3 -0.133 3.850 3.960 0.038 0.000 0.280 153 G C -0.476 174.437 174.900 0.022 0.000 1.047 153 G CA 0.439 45.559 45.100 0.034 0.000 0.869 153 G HN 0.870 nan 8.290 nan 0.000 0.502 154 I N 0.333 120.913 120.570 0.017 0.000 2.354 154 I HA 0.471 4.664 4.170 0.038 0.000 0.292 154 I C 0.570 176.694 176.117 0.011 0.000 0.989 154 I CA -1.223 60.077 61.300 -0.001 0.000 1.188 154 I CB 1.487 39.471 38.000 -0.026 0.000 1.342 154 I HN 0.324 nan 8.210 nan 0.000 0.457 155 M N 7.772 127.373 119.600 0.002 0.000 2.129 155 M HA 0.453 4.956 4.480 0.038 0.000 0.348 155 M C -1.435 174.855 176.300 -0.016 0.000 1.116 155 M CA -0.469 54.831 55.300 0.001 0.000 1.022 155 M CB 0.826 33.418 32.600 -0.012 0.000 1.599 155 M HN 0.418 nan 8.290 nan 0.000 0.449 156 L N 4.825 126.040 121.223 -0.013 0.000 2.371 156 L HA 0.356 4.719 4.340 0.038 0.000 0.262 156 L C -0.475 176.376 176.870 -0.032 0.000 1.054 156 L CA -0.774 54.053 54.840 -0.020 0.000 0.924 156 L CB 0.348 42.395 42.059 -0.020 0.000 1.295 156 L HN 0.634 nan 8.230 nan 0.000 0.441 157 D N 2.203 122.569 120.400 -0.057 0.000 2.390 157 D HA 0.060 4.723 4.640 0.038 0.000 0.249 157 D C 1.073 177.318 176.300 -0.093 0.000 1.144 157 D CA 0.641 54.543 54.000 -0.163 0.000 0.880 157 D CB 0.508 41.190 40.800 -0.197 0.000 1.182 157 D HN 0.459 nan 8.370 nan 0.000 0.451 158 H N 3.409 122.482 119.070 0.005 0.000 4.955 158 H HA -0.398 4.179 4.556 0.035 0.000 0.059 158 H C 1.400 176.738 175.328 0.017 0.000 0.580 158 H CA 2.707 58.761 56.048 0.011 0.000 0.969 158 H CB -1.554 28.215 29.762 0.013 0.000 0.469 158 H HN 0.717 nan 8.280 nan 0.000 0.792 159 A N -1.081 121.829 122.820 0.150 0.000 3.891 159 A HA -0.251 4.092 4.320 0.038 0.000 0.247 159 A C 1.018 178.653 177.584 0.086 0.000 0.892 159 A CA 1.976 54.064 52.037 0.084 0.000 1.522 159 A CB -2.381 16.650 19.000 0.052 0.000 0.963 159 A HN 0.754 nan 8.150 nan 0.000 0.773 160 T N 0.563 115.175 114.554 0.097 0.000 2.822 160 T HA 0.460 4.833 4.350 0.038 0.000 0.288 160 T C 1.737 176.473 174.700 0.060 0.000 0.991 160 T CA 1.787 63.936 62.100 0.082 0.000 1.176 160 T CB 0.470 69.378 68.868 0.067 0.000 0.951 160 T HN 2.319 nan 8.240 nan 0.000 0.526 161 G N 3.334 112.168 108.800 0.056 0.000 2.175 161 G HA2 -0.221 3.762 3.960 0.038 0.000 0.244 161 G HA3 -0.221 3.762 3.960 0.038 0.000 0.244 161 G C 0.223 175.144 174.900 0.034 0.000 0.982 161 G CA -0.512 44.612 45.100 0.040 0.000 0.641 161 G HN 0.733 nan 8.290 nan 0.000 0.527 162 I N 1.073 121.665 120.570 0.036 0.000 2.618 162 I HA 0.345 4.538 4.170 0.038 0.000 0.284 162 I C 0.433 176.560 176.117 0.016 0.000 1.146 162 I CA 0.041 61.353 61.300 0.021 0.000 1.425 162 I CB 1.171 39.180 38.000 0.014 0.000 1.383 162 I HN -0.072 nan 8.210 nan 0.000 0.562 163 V N 8.180 128.098 119.914 0.006 0.000 2.588 163 V HA 0.499 4.642 4.120 0.038 0.000 0.304 163 V C -0.222 175.866 176.094 -0.010 0.000 1.042 163 V CA -0.482 61.823 62.300 0.007 0.000 0.877 163 V CB 1.993 33.829 31.823 0.021 0.000 0.996 163 V HN 0.437 nan 8.190 nan 0.000 0.425 164 I N 3.642 124.193 120.570 -0.031 0.000 2.512 164 I HA 0.561 4.754 4.170 0.038 0.000 0.287 164 I C 0.634 176.684 176.117 -0.112 0.000 1.069 164 I CA -0.391 60.864 61.300 -0.074 0.000 1.056 164 I CB 2.124 40.044 38.000 -0.133 0.000 1.229 164 I HN 0.719 nan 8.210 nan 0.000 0.429 165 G N 3.004 111.683 108.800 -0.201 0.000 2.547 165 G HA2 0.180 4.163 3.960 0.038 0.000 0.291 165 G HA3 0.180 4.163 3.960 0.038 0.000 0.291 165 G C 0.679 175.063 174.900 -0.861 0.000 1.211 165 G CA -0.261 44.489 45.100 -0.584 0.000 0.950 165 G HN 0.827 nan 8.290 nan 0.000 0.504 166 E N -1.248 118.317 120.200 -1.057 0.000 2.114 166 E HA -0.229 4.144 4.350 0.038 0.000 0.199 166 E C 1.871 178.173 176.600 -0.498 0.000 1.008 166 E CA 1.976 57.833 56.400 -0.906 0.000 0.810 166 E CB -0.082 29.022 29.700 -0.994 0.000 0.739 166 E HN 0.478 nan 8.360 nan 0.000 0.456 167 T N -2.163 112.121 114.554 -0.451 0.000 3.176 167 T HA 0.572 4.945 4.350 0.038 0.000 0.263 167 T C 0.208 174.874 174.700 -0.056 0.000 1.021 167 T CA -0.060 61.975 62.100 -0.108 0.000 0.905 167 T CB 0.716 69.630 68.868 0.076 0.000 1.057 167 T HN 0.309 nan 8.240 nan 0.000 0.558 168 A N 1.176 123.903 122.820 -0.155 0.000 2.462 168 A HA 0.594 4.936 4.320 0.038 0.000 0.243 168 A C 0.011 177.554 177.584 -0.068 0.000 1.076 168 A CA -0.327 51.667 52.037 -0.072 0.000 0.773 168 A CB 0.270 19.198 19.000 -0.122 0.000 1.010 168 A HN 0.444 nan 8.150 nan 0.000 0.493 169 V N 3.675 123.564 119.914 -0.041 0.000 2.444 169 V HA 0.410 4.553 4.120 0.038 0.000 0.294 169 V C -0.362 175.699 176.094 -0.054 0.000 1.022 169 V CA -0.466 61.808 62.300 -0.043 0.000 0.850 169 V CB 1.462 33.275 31.823 -0.016 0.000 0.992 169 V HN 0.646 nan 8.190 nan 0.000 0.426 170 V N 4.702 124.570 119.914 -0.076 0.000 2.495 170 V HA 0.468 4.611 4.120 0.038 0.000 0.298 170 V C 0.132 176.196 176.094 -0.049 0.000 1.031 170 V CA -0.588 61.669 62.300 -0.070 0.000 0.871 170 V CB 1.859 33.622 31.823 -0.101 0.000 0.988 170 V HN 0.918 nan 8.190 nan 0.000 0.432 171 E N 2.329 122.509 120.200 -0.033 0.000 2.504 171 E HA 0.359 4.732 4.350 0.038 0.000 0.253 171 E C -0.439 176.155 176.600 -0.010 0.000 1.151 171 E CA -0.923 55.468 56.400 -0.014 0.000 0.972 171 E CB 0.639 30.334 29.700 -0.009 0.000 1.247 171 E HN 0.607 nan 8.360 nan 0.000 0.519 172 N N 1.910 120.614 118.700 0.007 0.000 2.441 172 N HA -0.018 4.745 4.740 0.038 0.000 0.251 172 N C -0.896 174.618 175.510 0.007 0.000 1.242 172 N CA 0.572 53.631 53.050 0.014 0.000 0.898 172 N CB 0.128 38.633 38.487 0.030 0.000 1.100 172 N HN 0.404 nan 8.380 nan 0.000 0.443 173 D N -0.851 119.554 120.400 0.009 0.000 2.739 173 D HA -0.135 4.528 4.640 0.038 0.000 0.240 173 D C -1.138 175.161 176.300 -0.001 0.000 1.114 173 D CA 0.486 54.492 54.000 0.009 0.000 0.695 173 D CB -1.267 39.543 40.800 0.016 0.000 1.078 173 D HN 0.087 nan 8.370 nan 0.000 0.434 174 V N 0.297 120.206 119.914 -0.010 0.000 2.555 174 V HA 0.582 4.725 4.120 0.038 0.000 0.302 174 V C 0.385 176.468 176.094 -0.019 0.000 1.038 174 V CA -0.469 61.820 62.300 -0.019 0.000 0.887 174 V CB 2.357 34.162 31.823 -0.030 0.000 0.991 174 V HN 0.138 nan 8.190 nan 0.000 0.434 175 S N 5.181 120.869 115.700 -0.019 0.000 2.473 175 S HA 0.751 5.244 4.470 0.038 0.000 0.307 175 S C -0.637 173.951 174.600 -0.020 0.000 1.094 175 S CA -0.408 57.781 58.200 -0.018 0.000 1.070 175 S CB 1.195 64.386 63.200 -0.015 0.000 1.019 175 S HN 0.524 nan 8.310 nan 0.000 0.480 176 I N 3.329 123.887 120.570 -0.020 0.000 2.499 176 I HA 0.364 4.557 4.170 0.038 0.000 0.288 176 I C -1.025 175.090 176.117 -0.003 0.000 1.048 176 I CA -0.659 60.631 61.300 -0.017 0.000 1.062 176 I CB 1.658 39.641 38.000 -0.028 0.000 1.238 176 I HN 0.358 nan 8.210 nan 0.000 0.426 177 L N 4.664 125.894 121.223 0.012 0.000 2.544 177 L HA 0.341 4.704 4.340 0.038 0.000 0.256 177 L C 0.360 177.261 176.870 0.052 0.000 1.097 177 L CA -0.304 54.561 54.840 0.042 0.000 0.812 177 L CB 0.455 42.552 42.059 0.063 0.000 1.440 177 L HN 0.544 nan 8.230 nan 0.000 0.496 178 Q N -0.311 119.543 119.800 0.091 0.000 2.479 178 Q HA -0.005 4.358 4.340 0.038 0.000 0.267 178 Q C 0.074 176.100 176.000 0.043 0.000 1.071 178 Q CA 0.600 56.448 55.803 0.076 0.000 0.935 178 Q CB -0.034 28.757 28.738 0.088 0.000 1.295 178 Q HN 0.626 nan 8.270 nan 0.000 0.476 179 S N -1.389 114.331 115.700 0.035 0.000 3.587 179 S HA -0.113 4.380 4.470 0.038 0.000 0.337 179 S C -0.080 174.528 174.600 0.014 0.000 1.119 179 S CA 0.708 58.922 58.200 0.023 0.000 0.976 179 S CB -1.723 61.489 63.200 0.020 0.000 0.922 179 S HN 0.514 nan 8.310 nan 0.000 0.503 180 V N 1.375 121.296 119.914 0.011 0.000 2.481 180 V HA 0.526 4.669 4.120 0.038 0.000 0.286 180 V C 0.655 176.748 176.094 -0.002 0.000 1.042 180 V CA -0.170 62.129 62.300 -0.001 0.000 0.928 180 V CB 1.997 33.816 31.823 -0.007 0.000 0.986 180 V HN 0.384 nan 8.190 nan 0.000 0.462 181 T N 6.279 120.830 114.554 -0.004 0.000 2.786 181 T HA 0.512 4.885 4.350 0.038 0.000 0.283 181 T C -0.274 174.427 174.700 0.002 0.000 0.992 181 T CA -0.308 61.794 62.100 0.003 0.000 0.954 181 T CB 0.715 69.588 68.868 0.007 0.000 0.934 181 T HN 0.390 nan 8.240 nan 0.000 0.440 182 L N 3.727 124.955 121.223 0.009 0.000 2.352 182 L HA 0.536 4.899 4.340 0.038 0.000 0.272 182 L C 0.997 177.932 176.870 0.109 0.000 1.109 182 L CA -0.643 54.214 54.840 0.027 0.000 0.952 182 L CB 0.041 42.100 42.059 -0.001 0.000 1.314 182 L HN 0.674 nan 8.230 nan 0.000 0.427 183 G N 0.932 109.779 108.800 0.079 0.000 2.509 183 G HA2 0.664 4.647 3.960 0.038 0.000 0.328 183 G HA3 0.664 4.647 3.960 0.038 0.000 0.328 183 G C -0.180 174.645 174.900 -0.125 0.000 1.194 183 G CA -0.428 44.719 45.100 0.078 0.000 0.967 183 G HN 0.483 nan 8.290 nan 0.000 0.488 184 G N -1.681 106.918 108.800 -0.335 0.000 2.552 184 G HA2 0.574 4.557 3.960 0.038 0.000 0.318 184 G HA3 0.574 4.557 3.960 0.038 0.000 0.318 184 G C -0.774 173.949 174.900 -0.294 0.000 1.240 184 G CA -0.288 44.394 45.100 -0.697 0.000 1.002 184 G HN 0.759 nan 8.290 nan 0.000 0.493 185 T N -1.762 112.639 114.554 -0.254 0.000 2.933 185 T HA 0.664 5.037 4.350 0.038 0.000 0.305 185 T C 0.053 174.693 174.700 -0.101 0.000 1.092 185 T CA 1.248 63.267 62.100 -0.135 0.000 1.008 185 T CB 0.893 69.698 68.868 -0.106 0.000 1.102 185 T HN 2.386 nan 8.240 nan 0.000 0.469 186 G N 2.854 111.616 108.800 -0.064 0.000 2.710 186 G HA2 -0.073 3.910 3.960 0.038 0.000 0.668 186 G HA3 -0.073 3.910 3.960 0.038 0.000 0.668 186 G C 0.009 174.890 174.900 -0.031 0.000 1.320 186 G CA 0.235 45.309 45.100 -0.042 0.000 0.860 186 G HN 1.069 nan 8.290 nan 0.000 0.538 187 K N -1.397 118.992 120.400 -0.017 0.000 2.374 187 K HA 0.416 4.759 4.320 0.038 0.000 0.202 187 K C 0.938 177.538 176.600 -0.000 0.000 1.040 187 K CA 0.681 56.964 56.287 -0.006 0.000 1.085 187 K CB 0.695 33.194 32.500 -0.001 0.000 0.873 187 K HN 1.051 nan 8.250 nan 0.000 0.539 188 T N -1.421 113.130 114.554 -0.005 0.000 2.943 188 T HA 0.381 4.754 4.350 0.038 0.000 0.284 188 T C 0.012 174.716 174.700 0.006 0.000 1.015 188 T CA -0.656 61.445 62.100 0.003 0.000 1.042 188 T CB 1.684 70.553 68.868 0.001 0.000 1.055 188 T HN 0.054 nan 8.240 nan 0.000 0.500 189 S N 0.797 116.508 115.700 0.017 0.000 2.584 189 S HA 0.643 5.136 4.470 0.038 0.000 0.270 189 S C 0.710 175.323 174.600 0.022 0.000 1.346 189 S CA 0.474 58.690 58.200 0.026 0.000 1.018 189 S CB 0.076 63.298 63.200 0.037 0.000 0.899 189 S HN 1.526 nan 8.310 nan 0.000 0.542 190 G N 1.419 110.237 108.800 0.030 0.000 2.355 190 G HA2 0.029 4.012 3.960 0.038 0.000 0.619 190 G HA3 0.029 4.012 3.960 0.038 0.000 0.619 190 G C -1.551 173.368 174.900 0.033 0.000 1.337 190 G CA -1.046 44.071 45.100 0.028 0.000 0.993 190 G HN 0.598 nan 8.290 nan 0.000 0.599 191 D N 0.750 121.167 120.400 0.029 0.000 2.451 191 D HA 0.333 4.996 4.640 0.038 0.000 0.254 191 D C 1.545 177.846 176.300 0.003 0.000 1.204 191 D CA 0.720 54.739 54.000 0.031 0.000 0.896 191 D CB 0.221 41.034 40.800 0.022 0.000 1.136 191 D HN 0.704 nan 8.370 nan 0.000 0.499 192 R N 1.262 121.758 120.500 -0.006 0.000 2.424 192 R HA 0.105 4.468 4.340 0.038 0.000 0.300 192 R C -0.679 175.441 176.300 -0.300 0.000 0.730 192 R CA -0.501 55.518 56.100 -0.135 0.000 0.969 192 R CB -0.264 29.930 30.300 -0.177 0.000 1.669 192 R HN 0.244 nan 8.270 nan 0.000 0.500 193 H N 1.046 120.089 119.070 -0.045 0.000 2.747 193 H HA 0.542 5.120 4.556 0.036 0.000 0.371 193 H C -2.800 172.501 175.328 -0.044 0.000 1.161 193 H CA -1.994 54.023 56.048 -0.051 0.000 1.167 193 H CB 2.244 31.966 29.762 -0.067 0.000 1.732 193 H HN -0.049 nan 8.280 nan 0.000 0.544 194 P HA 0.196 nan 4.420 nan 0.000 0.278 194 P C -1.067 176.239 177.300 0.009 0.000 1.238 194 P CA -0.696 62.415 63.100 0.018 0.000 0.794 194 P CB 0.888 32.589 31.700 0.001 0.000 0.955 195 K N 2.630 123.028 120.400 -0.004 0.000 2.281 195 K HA 0.464 4.807 4.320 0.038 0.000 0.272 195 K C -0.308 176.278 176.600 -0.023 0.000 1.048 195 K CA -0.244 56.036 56.287 -0.012 0.000 0.898 195 K CB 0.617 33.113 32.500 -0.007 0.000 1.128 195 K HN 0.418 nan 8.250 nan 0.000 0.460 196 I N 4.407 124.959 120.570 -0.031 0.000 2.321 196 I HA 0.292 4.485 4.170 0.038 0.000 0.291 196 I C 0.450 176.544 176.117 -0.038 0.000 0.998 196 I CA -0.860 60.417 61.300 -0.039 0.000 1.227 196 I CB 0.813 38.787 38.000 -0.044 0.000 1.368 196 I HN 0.408 nan 8.210 nan 0.000 0.466 197 R N 4.398 124.872 120.500 -0.045 0.000 2.541 197 R HA 0.377 4.740 4.340 0.038 0.000 0.254 197 R C -0.112 176.163 176.300 -0.042 0.000 1.130 197 R CA -0.897 55.178 56.100 -0.042 0.000 1.152 197 R CB 0.321 30.590 30.300 -0.051 0.000 1.222 197 R HN 0.522 nan 8.270 nan 0.000 0.579 198 E N 0.168 120.349 120.200 -0.032 0.000 2.452 198 E HA 0.084 4.457 4.350 0.038 0.000 0.261 198 E C 0.598 177.184 176.600 -0.024 0.000 0.987 198 E CA 1.136 57.525 56.400 -0.018 0.000 0.926 198 E CB 0.197 29.896 29.700 -0.000 0.000 0.934 198 E HN 0.767 nan 8.360 nan 0.000 0.452 199 G N 1.985 110.777 108.800 -0.013 0.000 2.184 199 G HA2 -0.312 3.671 3.960 0.038 0.000 0.264 199 G HA3 -0.312 3.671 3.960 0.038 0.000 0.264 199 G C 0.397 175.288 174.900 -0.016 0.000 0.975 199 G CA 0.345 45.443 45.100 -0.004 0.000 0.642 199 G HN 0.666 nan 8.290 nan 0.000 0.536 200 V N -0.305 119.588 119.914 -0.035 0.000 2.637 200 V HA 0.715 4.858 4.120 0.038 0.000 0.296 200 V C 0.708 176.785 176.094 -0.028 0.000 1.046 200 V CA -0.380 61.896 62.300 -0.040 0.000 1.066 200 V CB 1.560 33.348 31.823 -0.057 0.000 0.968 200 V HN 0.454 nan 8.190 nan 0.000 0.483 201 M N 6.715 126.302 119.600 -0.021 0.000 2.300 201 M HA 0.567 5.070 4.480 0.038 0.000 0.348 201 M C -1.172 175.112 176.300 -0.026 0.000 1.151 201 M CA -0.461 54.828 55.300 -0.017 0.000 1.046 201 M CB 1.197 33.794 32.600 -0.006 0.000 1.647 201 M HN 0.777 nan 8.290 nan 0.000 0.451 202 I N 3.781 124.335 120.570 -0.026 0.000 2.406 202 I HA 0.422 4.615 4.170 0.038 0.000 0.290 202 I C 0.704 176.809 176.117 -0.021 0.000 0.999 202 I CA -0.772 60.508 61.300 -0.034 0.000 1.124 202 I CB 1.946 39.925 38.000 -0.035 0.000 1.289 202 I HN 0.763 nan 8.210 nan 0.000 0.441 203 G N 3.784 112.568 108.800 -0.027 0.000 2.562 203 G HA2 0.552 4.535 3.960 0.038 0.000 0.275 203 G HA3 0.552 4.535 3.960 0.038 0.000 0.275 203 G C 0.026 174.929 174.900 0.006 0.000 1.196 203 G CA -0.519 44.581 45.100 -0.001 0.000 0.908 203 G HN 0.801 nan 8.290 nan 0.000 0.524 204 A N -0.958 121.881 122.820 0.031 0.000 2.565 204 A HA 0.483 4.826 4.320 0.038 0.000 0.237 204 A C 1.712 179.307 177.584 0.018 0.000 1.053 204 A CA 1.329 53.387 52.037 0.034 0.000 0.755 204 A CB -0.503 18.526 19.000 0.048 0.000 0.980 204 A HN 2.619 nan 8.150 nan 0.000 0.506 205 G N 0.637 109.445 108.800 0.014 0.000 2.162 205 G HA2 0.115 4.098 3.960 0.038 0.000 0.260 205 G HA3 0.115 4.098 3.960 0.038 0.000 0.260 205 G C 0.621 175.517 174.900 -0.006 0.000 0.976 205 G CA 0.626 45.730 45.100 0.007 0.000 0.655 205 G HN 2.282 nan 8.290 nan 0.000 0.533 206 A N -0.093 122.717 122.820 -0.017 0.000 2.477 206 A HA 0.572 4.914 4.320 0.038 0.000 0.246 206 A C 0.456 178.025 177.584 -0.025 0.000 1.078 206 A CA 0.407 52.424 52.037 -0.034 0.000 0.770 206 A CB 0.416 19.386 19.000 -0.050 0.000 1.011 206 A HN 0.205 nan 8.150 nan 0.000 0.494 207 K N 2.625 123.008 120.400 -0.028 0.000 2.394 207 K HA 0.532 4.875 4.320 0.038 0.000 0.260 207 K C -1.134 175.449 176.600 -0.028 0.000 0.967 207 K CA 0.026 56.300 56.287 -0.021 0.000 0.855 207 K CB 1.366 33.856 32.500 -0.017 0.000 1.101 207 K HN 0.609 nan 8.250 nan 0.000 0.433 208 I N 4.630 125.186 120.570 -0.024 0.000 2.382 208 I HA 0.385 4.578 4.170 0.038 0.000 0.286 208 I C -0.448 175.654 176.117 -0.025 0.000 1.002 208 I CA -0.737 60.547 61.300 -0.027 0.000 1.135 208 I CB 1.034 39.017 38.000 -0.028 0.000 1.288 208 I HN 0.233 nan 8.210 nan 0.000 0.448 209 L N 5.898 127.100 121.223 -0.036 0.000 2.385 209 L HA 0.869 5.232 4.340 0.038 0.000 0.273 209 L C 0.279 177.108 176.870 -0.068 0.000 0.990 209 L CA -0.595 54.212 54.840 -0.054 0.000 0.821 209 L CB 1.908 43.936 42.059 -0.051 0.000 1.279 209 L HN 0.853 nan 8.230 nan 0.000 0.412 210 G N 2.051 110.786 108.800 -0.109 0.000 2.707 210 G HA2 -0.241 3.742 3.960 0.038 0.000 0.686 210 G HA3 -0.241 3.742 3.960 0.038 0.000 0.686 210 G C -0.621 174.232 174.900 -0.077 0.000 1.315 210 G CA -0.800 44.235 45.100 -0.108 0.000 0.832 210 G HN 0.737 nan 8.290 nan 0.000 0.573 211 N N 0.398 119.059 118.700 -0.064 0.000 2.543 211 N HA 0.292 5.055 4.740 0.038 0.000 0.289 211 N C 0.367 175.863 175.510 -0.023 0.000 1.223 211 N CA 0.269 53.301 53.050 -0.030 0.000 1.080 211 N CB -0.742 37.732 38.487 -0.021 0.000 1.450 211 N HN 0.570 nan 8.380 nan 0.000 0.501 212 I N 0.104 120.661 120.570 -0.021 0.000 2.957 212 I HA 0.351 4.544 4.170 0.038 0.000 0.310 212 I C 0.238 176.343 176.117 -0.019 0.000 1.063 212 I CA -1.038 60.249 61.300 -0.022 0.000 1.033 212 I CB 2.086 40.070 38.000 -0.027 0.000 1.230 212 I HN 0.252 nan 8.210 nan 0.000 0.447 213 E N 2.403 122.591 120.200 -0.021 0.000 2.199 213 E HA 0.492 4.865 4.350 0.038 0.000 0.269 213 E C -1.714 174.867 176.600 -0.033 0.000 0.899 213 E CA -0.640 55.746 56.400 -0.024 0.000 0.772 213 E CB 2.113 31.799 29.700 -0.022 0.000 1.155 213 E HN 0.310 nan 8.360 nan 0.000 0.408 214 V N 4.082 123.973 119.914 -0.039 0.000 2.333 214 V HA 0.390 4.533 4.120 0.038 0.000 0.274 214 V C 0.872 176.928 176.094 -0.064 0.000 1.028 214 V CA -0.530 61.740 62.300 -0.051 0.000 0.851 214 V CB 0.930 32.722 31.823 -0.052 0.000 1.000 214 V HN 0.782 nan 8.190 nan 0.000 0.456 215 G N 4.076 112.830 108.800 -0.077 0.000 2.667 215 G HA2 0.249 4.232 3.960 0.038 0.000 0.250 215 G HA3 0.249 4.232 3.960 0.038 0.000 0.250 215 G C 0.116 174.911 174.900 -0.174 0.000 1.212 215 G CA -0.654 44.383 45.100 -0.105 0.000 0.874 215 G HN 0.669 nan 8.290 nan 0.000 0.561 216 R N -0.364 120.007 120.500 -0.215 0.000 2.537 216 R HA 0.203 4.566 4.340 0.038 0.000 0.281 216 R C 1.469 177.438 176.300 -0.550 0.000 0.988 216 R CA 1.261 57.196 56.100 -0.276 0.000 1.077 216 R CB 0.113 30.302 30.300 -0.185 0.000 0.932 216 R HN 1.102 nan 8.270 nan 0.000 0.409 217 G N 1.637 110.268 108.800 -0.281 0.000 2.233 217 G HA2 -0.349 3.634 3.960 0.038 0.000 0.270 217 G HA3 -0.349 3.634 3.960 0.038 0.000 0.270 217 G C 0.236 175.056 174.900 -0.133 0.000 1.011 217 G CA 0.389 45.390 45.100 -0.165 0.000 0.762 217 G HN 0.858 nan 8.290 nan 0.000 0.511 218 A N -0.551 122.174 122.820 -0.158 0.000 2.407 218 A HA 0.656 4.999 4.320 0.038 0.000 0.248 218 A C 0.559 178.119 177.584 -0.040 0.000 1.082 218 A CA 0.620 52.609 52.037 -0.080 0.000 0.785 218 A CB 0.534 19.482 19.000 -0.086 0.000 1.020 218 A HN 0.708 nan 8.150 nan 0.000 0.489 219 K N 2.127 122.517 120.400 -0.018 0.000 2.235 219 K HA 0.486 4.829 4.320 0.038 0.000 0.266 219 K C -1.091 175.478 176.600 -0.053 0.000 0.980 219 K CA -0.495 55.781 56.287 -0.018 0.000 0.849 219 K CB 0.591 33.101 32.500 0.017 0.000 1.098 219 K HN 0.543 nan 8.250 nan 0.000 0.445 220 I N 4.366 124.893 120.570 -0.071 0.000 2.307 220 I HA 0.204 4.397 4.170 0.038 0.000 0.289 220 I C 0.920 176.934 176.117 -0.171 0.000 1.021 220 I CA -0.469 60.762 61.300 -0.115 0.000 1.224 220 I CB 0.590 38.536 38.000 -0.091 0.000 1.376 220 I HN 0.798 nan 8.210 nan 0.000 0.470 221 G N 4.829 113.430 108.800 -0.331 0.000 2.484 221 G HA2 0.300 4.283 3.960 0.038 0.000 0.235 221 G HA3 0.300 4.283 3.960 0.038 0.000 0.235 221 G C 0.457 175.122 174.900 -0.392 0.000 1.282 221 G CA -0.270 44.466 45.100 -0.607 0.000 0.857 221 G HN 0.830 nan 8.290 nan 0.000 0.571 222 A N 0.781 123.478 122.820 -0.205 0.000 2.520 222 A HA 0.526 4.869 4.320 0.038 0.000 0.235 222 A C 1.770 179.328 177.584 -0.043 0.000 1.065 222 A CA 1.081 53.096 52.037 -0.038 0.000 0.764 222 A CB -0.261 18.797 19.000 0.098 0.000 1.002 222 A HN 2.646 nan 8.150 nan 0.000 0.502 223 G N 1.259 110.050 108.800 -0.014 0.000 2.187 223 G HA2 -0.210 3.773 3.960 0.038 0.000 0.261 223 G HA3 -0.210 3.773 3.960 0.038 0.000 0.261 223 G C 0.463 175.344 174.900 -0.032 0.000 1.000 223 G CA 0.659 45.758 45.100 -0.001 0.000 0.718 223 G HN 1.089 nan 8.290 nan 0.000 0.519 224 S N -1.388 114.261 115.700 -0.085 0.000 2.616 224 S HA 0.643 5.136 4.470 0.038 0.000 0.277 224 S C 0.232 174.795 174.600 -0.063 0.000 1.234 224 S CA -0.465 57.675 58.200 -0.099 0.000 1.028 224 S CB 2.281 65.371 63.200 -0.184 0.000 0.988 224 S HN 0.569 nan 8.310 nan 0.000 0.522 225 V N 2.860 122.744 119.914 -0.050 0.000 2.407 225 V HA 0.455 4.598 4.120 0.038 0.000 0.291 225 V C -0.384 175.686 176.094 -0.040 0.000 1.018 225 V CA -0.606 61.671 62.300 -0.038 0.000 0.842 225 V CB 1.473 33.281 31.823 -0.024 0.000 0.996 225 V HN 0.629 nan 8.190 nan 0.000 0.426 226 V N 7.250 127.139 119.914 -0.042 0.000 2.459 226 V HA 0.566 4.709 4.120 0.038 0.000 0.295 226 V C -0.227 175.846 176.094 -0.035 0.000 1.029 226 V CA -0.039 62.236 62.300 -0.041 0.000 0.874 226 V CB 1.679 33.473 31.823 -0.048 0.000 0.985 226 V HN 0.705 nan 8.190 nan 0.000 0.438 227 L N 5.201 126.405 121.223 -0.031 0.000 2.840 227 L HA 0.478 4.841 4.340 0.038 0.000 0.249 227 L C 0.822 177.675 176.870 -0.027 0.000 1.119 227 L CA 0.780 55.602 54.840 -0.029 0.000 0.930 227 L CB -0.006 42.038 42.059 -0.026 0.000 1.295 227 L HN 0.727 nan 8.230 nan 0.000 0.534 228 Q N -1.148 118.637 119.800 -0.025 0.000 2.399 228 Q HA 0.469 4.832 4.340 0.038 0.000 0.276 228 Q C -0.298 175.688 176.000 -0.023 0.000 1.098 228 Q CA -0.706 55.084 55.803 -0.022 0.000 0.827 228 Q CB 2.068 30.796 28.738 -0.017 0.000 1.386 228 Q HN -0.090 nan 8.270 nan 0.000 0.443 229 S N 0.895 116.582 115.700 -0.021 0.000 2.563 229 S HA 0.059 4.552 4.470 0.038 0.000 0.294 229 S C -0.186 174.401 174.600 -0.022 0.000 1.279 229 S CA -0.262 57.925 58.200 -0.022 0.000 1.069 229 S CB 0.162 63.351 63.200 -0.018 0.000 0.828 229 S HN 0.283 nan 8.310 nan 0.000 0.497 230 V N 7.216 127.113 119.914 -0.028 0.000 2.407 230 V HA 0.296 4.439 4.120 0.038 0.000 0.278 230 V C -2.026 174.050 176.094 -0.030 0.000 1.037 230 V CA -1.912 60.371 62.300 -0.029 0.000 0.900 230 V CB 1.013 32.813 31.823 -0.038 0.000 0.983 230 V HN 0.629 nan 8.190 nan 0.000 0.459 231 P HA 0.263 nan 4.420 nan 0.000 0.274 231 P C -0.330 176.950 177.300 -0.035 0.000 1.237 231 P CA -0.215 62.875 63.100 -0.016 0.000 0.793 231 P CB 0.531 32.233 31.700 0.003 0.000 0.977 232 A N 2.116 124.907 122.820 -0.048 0.000 2.531 232 A HA 0.047 4.390 4.320 0.038 0.000 0.236 232 A C 0.348 177.894 177.584 -0.064 0.000 1.062 232 A CA 0.235 52.184 52.037 -0.147 0.000 0.760 232 A CB -0.980 17.939 19.000 -0.135 0.000 0.995 232 A HN 0.810 nan 8.150 nan 0.000 0.501 233 H N -0.255 118.817 119.070 0.003 0.000 2.770 233 H HA -0.154 4.425 4.556 0.039 0.000 0.309 233 H C 0.495 175.828 175.328 0.009 0.000 1.206 233 H CA 1.344 57.396 56.048 0.006 0.000 1.147 233 H CB -2.372 27.394 29.762 0.007 0.000 1.422 233 H HN 1.108 nan 8.280 nan 0.000 0.420 234 T N -2.878 111.710 114.554 0.057 0.000 2.930 234 T HA 0.584 4.957 4.350 0.038 0.000 0.290 234 T C 0.354 175.071 174.700 0.028 0.000 1.052 234 T CA -0.698 61.429 62.100 0.045 0.000 1.017 234 T CB 3.060 71.944 68.868 0.027 0.000 1.137 234 T HN 0.120 nan 8.240 nan 0.000 0.511 235 T N 1.965 116.540 114.554 0.036 0.000 2.749 235 T HA 0.682 5.055 4.350 0.038 0.000 0.287 235 T C -0.142 174.558 174.700 0.000 0.000 0.970 235 T CA -0.473 61.642 62.100 0.025 0.000 0.980 235 T CB 0.664 69.575 68.868 0.072 0.000 0.924 235 T HN 0.998 nan 8.240 nan 0.000 0.456 236 A N 2.787 125.579 122.820 -0.047 0.000 2.304 236 A HA 0.929 5.272 4.320 0.038 0.000 0.323 236 A C -0.121 177.376 177.584 -0.146 0.000 1.195 236 A CA -0.628 51.370 52.037 -0.066 0.000 0.826 236 A CB 0.681 19.644 19.000 -0.063 0.000 1.184 236 A HN 1.084 nan 8.150 nan 0.000 0.496 237 A N 1.175 123.919 122.820 -0.128 0.000 2.609 237 A HA 0.998 5.341 4.320 0.038 0.000 0.291 237 A C 0.086 177.621 177.584 -0.082 0.000 1.096 237 A CA 0.077 51.972 52.037 -0.237 0.000 0.684 237 A CB 0.838 19.523 19.000 -0.524 0.000 1.282 237 A HN 2.869 nan 8.150 nan 0.000 0.412 238 G N -1.860 106.897 108.800 -0.072 0.000 2.462 238 G HA2 0.446 4.429 3.960 0.038 0.000 0.685 238 G HA3 0.446 4.429 3.960 0.038 0.000 0.685 238 G C -1.182 173.710 174.900 -0.013 0.000 1.295 238 G CA -0.164 44.940 45.100 0.007 0.000 0.941 238 G HN 1.862 nan 8.290 nan 0.000 0.554 239 V N 2.510 122.428 119.914 0.006 0.000 2.439 239 V HA 0.498 4.641 4.120 0.038 0.000 0.277 239 V C -1.572 174.523 176.094 0.002 0.000 1.008 239 V CA -0.724 61.576 62.300 -0.001 0.000 0.846 239 V CB 0.894 32.720 31.823 0.005 0.000 1.031 239 V HN 0.900 nan 8.190 nan 0.000 0.441 240 P HA 0.645 nan 4.420 nan 0.000 0.276 240 P C -0.266 177.025 177.300 -0.014 0.000 1.261 240 P CA -0.409 62.683 63.100 -0.012 0.000 0.800 240 P CB 0.807 32.500 31.700 -0.012 0.000 1.066 241 A N 1.304 124.108 122.820 -0.027 0.000 2.388 241 A HA 0.487 4.830 4.320 0.038 0.000 0.257 241 A C 0.131 177.703 177.584 -0.020 0.000 1.095 241 A CA -0.399 51.617 52.037 -0.035 0.000 0.791 241 A CB 0.011 18.974 19.000 -0.060 0.000 1.029 241 A HN 0.535 nan 8.150 nan 0.000 0.489 242 R N 1.581 122.074 120.500 -0.010 0.000 2.803 242 R HA 0.487 4.850 4.340 0.038 0.000 0.276 242 R C -0.965 175.337 176.300 0.005 0.000 0.978 242 R CA -1.028 55.073 56.100 0.002 0.000 0.939 242 R CB 1.240 31.550 30.300 0.016 0.000 1.179 242 R HN 0.521 nan 8.270 nan 0.000 0.472 243 I N 3.557 124.132 120.570 0.008 0.000 2.460 243 I HA -0.026 4.167 4.170 0.038 0.000 0.297 243 I C 1.215 177.352 176.117 0.032 0.000 1.139 243 I CA 0.301 61.610 61.300 0.015 0.000 1.340 243 I CB 0.291 38.299 38.000 0.014 0.000 1.444 243 I HN 0.542 nan 8.210 nan 0.000 0.557 244 V N 3.894 123.837 119.914 0.049 0.000 3.170 244 V HA 0.790 4.933 4.120 0.038 0.000 0.354 244 V C 0.644 176.786 176.094 0.079 0.000 1.350 244 V CA 0.413 62.758 62.300 0.074 0.000 1.244 244 V CB -0.421 31.473 31.823 0.119 0.000 1.222 244 V HN 0.907 nan 8.190 nan 0.000 0.478 245 G N 0.263 109.100 108.800 0.062 0.000 2.302 245 G HA2 0.203 4.186 3.960 0.038 0.000 0.264 245 G HA3 0.203 4.186 3.960 0.038 0.000 0.264 245 G C -1.399 173.536 174.900 0.059 0.000 1.335 245 G CA -0.783 44.354 45.100 0.062 0.000 0.982 245 G HN 0.345 nan 8.290 nan 0.000 0.473 246 K N 0.775 121.213 120.400 0.063 0.000 2.464 246 K HA 0.564 4.907 4.320 0.038 0.000 0.253 246 K C -2.734 173.909 176.600 0.072 0.000 0.933 246 K CA -1.575 54.752 56.287 0.067 0.000 0.801 246 K CB 2.736 35.271 32.500 0.059 0.000 1.271 246 K HN 0.297 nan 8.250 nan 0.000 0.430 247 P HA -0.068 nan 4.420 nan 0.000 0.269 247 P C 0.336 177.672 177.300 0.061 0.000 1.209 247 P CA -0.019 63.126 63.100 0.075 0.000 0.776 247 P CB 0.574 32.323 31.700 0.082 0.000 0.876 248 E N 0.666 120.897 120.200 0.052 0.000 2.152 248 E HA -0.060 4.313 4.350 0.038 0.000 0.192 248 E C 0.255 176.872 176.600 0.029 0.000 0.983 248 E CA 0.599 57.021 56.400 0.037 0.000 0.818 248 E CB -0.086 29.635 29.700 0.035 0.000 0.758 248 E HN 0.448 nan 8.360 nan 0.000 0.467 249 S N -0.021 115.700 115.700 0.035 0.000 2.681 249 S HA 0.188 4.681 4.470 0.038 0.000 0.299 249 S C 0.221 174.852 174.600 0.052 0.000 1.113 249 S CA -0.338 57.881 58.200 0.031 0.000 1.013 249 S CB 1.913 65.129 63.200 0.026 0.000 1.076 249 S HN 0.062 nan 8.310 nan 0.000 0.534 250 D N 0.285 120.709 120.400 0.040 0.000 2.269 250 D HA 0.037 4.700 4.640 0.038 0.000 0.208 250 D C 0.071 176.460 176.300 0.149 0.000 0.963 250 D CA 0.912 54.952 54.000 0.068 0.000 0.864 250 D CB 0.130 40.932 40.800 0.004 0.000 0.936 250 D HN 0.485 nan 8.370 nan 0.000 0.505 251 K N -0.127 120.325 120.400 0.086 0.000 2.646 251 K HA 0.181 4.524 4.320 0.038 0.000 0.210 251 K C -2.225 174.400 176.600 0.042 0.000 1.020 251 K CA -1.545 54.783 56.287 0.067 0.000 1.040 251 K CB 2.133 34.663 32.500 0.050 0.000 1.253 251 K HN -0.086 nan 8.250 nan 0.000 0.532 252 P HA -0.255 nan 4.420 nan 0.000 0.216 252 P C 1.403 178.710 177.300 0.012 0.000 1.150 252 P CA 1.384 64.500 63.100 0.026 0.000 0.843 252 P CB 0.231 31.945 31.700 0.024 0.000 0.787 253 S N -0.556 115.149 115.700 0.008 0.000 2.402 253 S HA -0.167 4.326 4.470 0.038 0.000 0.233 253 S C 1.782 176.382 174.600 0.000 0.000 1.030 253 S CA 1.340 59.540 58.200 0.000 0.000 1.003 253 S CB -1.677 61.522 63.200 -0.001 0.000 0.813 253 S HN 0.145 nan 8.310 nan 0.000 0.477 254 L N 0.385 121.611 121.223 0.005 0.000 2.446 254 L HA 0.174 4.537 4.340 0.038 0.000 0.219 254 L C 1.622 178.491 176.870 -0.003 0.000 1.116 254 L CA 0.631 55.473 54.840 0.003 0.000 0.844 254 L CB -0.357 41.708 42.059 0.009 0.000 0.970 254 L HN 0.178 nan 8.230 nan 0.000 0.457 255 D N -0.830 119.569 120.400 -0.002 0.000 2.323 255 D HA 0.053 4.716 4.640 0.038 0.000 0.218 255 D C 1.116 177.405 176.300 -0.018 0.000 0.973 255 D CA 0.437 54.431 54.000 -0.008 0.000 0.890 255 D CB 0.321 41.120 40.800 -0.002 0.000 1.011 255 D HN -0.060 nan 8.370 nan 0.000 0.499 256 M N 0.829 120.420 119.600 -0.015 0.000 2.653 256 M HA -0.196 4.307 4.480 0.038 0.000 0.203 256 M C -0.671 175.607 176.300 -0.036 0.000 0.502 256 M CA 0.157 55.445 55.300 -0.019 0.000 0.601 256 M CB -2.692 29.895 32.600 -0.022 0.000 2.228 256 M HN 0.045 nan 8.290 nan 0.000 0.711 257 D N 1.200 121.576 120.400 -0.039 0.000 2.336 257 D HA 0.256 4.919 4.640 0.038 0.000 0.249 257 D C 1.145 177.414 176.300 -0.052 0.000 1.213 257 D CA 0.126 54.072 54.000 -0.089 0.000 0.870 257 D CB 0.807 41.567 40.800 -0.067 0.000 1.076 257 D HN 0.161 nan 8.370 nan 0.000 0.483 258 Q N 2.230 121.970 119.800 -0.100 0.000 2.444 258 Q HA -0.009 4.354 4.340 0.038 0.000 0.206 258 Q C -0.150 176.026 176.000 0.293 0.000 0.948 258 Q CA 0.343 56.193 55.803 0.078 0.000 0.946 258 Q CB -0.040 28.751 28.738 0.089 0.000 1.027 258 Q HN 0.596 nan 8.270 nan 0.000 0.513 259 H N 0.755 119.909 119.070 0.141 0.000 2.610 259 H HA 0.273 4.852 4.556 0.037 0.000 0.336 259 H C -0.232 175.235 175.328 0.232 0.000 1.087 259 H CA -0.535 55.572 56.048 0.097 0.000 1.405 259 H CB -0.068 29.698 29.762 0.008 0.000 1.460 259 H HN -0.029 nan 8.280 nan 0.000 0.538 260 F N -0.392 119.635 119.950 0.129 0.000 2.556 260 F HA 0.389 4.939 4.527 0.038 0.000 0.314 260 F C 0.146 175.966 175.800 0.034 0.000 1.106 260 F CA -1.581 56.460 58.000 0.068 0.000 0.911 260 F CB 0.675 39.703 39.000 0.047 0.000 1.190 260 F HN 0.208 nan 8.300 nan 0.000 0.448 261 N N 0.000 118.767 118.700 0.111 0.000 1.763 261 N HA 0.000 4.763 4.740 0.038 0.000 0.220 261 N CA 0.000 53.059 53.050 0.015 0.000 0.885 261 N CB 0.000 38.519 38.487 0.054 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667