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 2a35_1_A DATA FIRST_RESID 4 DATA SEQUENCE TPKRVLLAGA TGLTGEHLLD RILSEPTLAK VIAPARKALA EHPRLDNPVG DATA SEQUENCE PLAELLPQLD GSIDTAFCCL GTTIKEAGSE EAFRAVDFDL PLAVGKRALE DATA SEQUENCE MGARHYLVVS ALGADAKSSI FYNRVKGELE QALQEQGWPQ LTIARPSLLF DATA SEQUENCE GPREEFRLAE ILAAPIAXXX XGKYHGIEAC DLARALWRLA LEEGKGVRFV DATA SEQUENCE ESDELRKLGK GS 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.700 174.700 0.000 0.000 1.109 4 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 4 T CB 0.000 68.924 68.868 0.092 0.000 0.612 5 P HA 0.309 nan 4.420 nan 0.000 0.267 5 P C 0.348 177.739 177.300 0.153 0.000 1.200 5 P CA -0.298 62.830 63.100 0.048 0.000 0.772 5 P CB 0.768 32.500 31.700 0.053 0.000 0.855 6 K N 1.617 122.091 120.400 0.123 0.000 2.309 6 K HA 0.180 4.500 4.320 -0.001 0.000 0.210 6 K C 0.418 177.091 176.600 0.121 0.000 1.114 6 K CA 0.709 57.068 56.287 0.120 0.000 0.912 6 K CB 0.334 32.882 32.500 0.080 0.000 1.198 6 K HN 0.376 nan 8.250 nan 0.000 0.471 7 R N 1.502 122.063 120.500 0.102 0.000 2.310 7 R HA 0.458 4.797 4.340 -0.001 0.000 0.324 7 R C -0.874 175.493 176.300 0.112 0.000 0.955 7 R CA -0.384 55.772 56.100 0.095 0.000 0.830 7 R CB 2.024 32.364 30.300 0.066 0.000 1.154 7 R HN -0.173 nan 8.270 nan 0.000 0.458 8 V N 4.553 124.552 119.914 0.141 0.000 2.555 8 V HA 0.340 4.460 4.120 -0.001 0.000 0.302 8 V C -0.608 175.579 176.094 0.156 0.000 1.038 8 V CA -0.959 61.456 62.300 0.192 0.000 0.887 8 V CB 1.930 33.945 31.823 0.321 0.000 0.991 8 V HN 0.498 nan 8.190 nan 0.000 0.434 9 L N 5.751 127.063 121.223 0.149 0.000 2.282 9 L HA 0.703 5.042 4.340 -0.001 0.000 0.288 9 L C -0.881 176.112 176.870 0.204 0.000 1.033 9 L CA -0.192 54.725 54.840 0.128 0.000 0.807 9 L CB 1.358 43.460 42.059 0.071 0.000 1.209 9 L HN 0.633 nan 8.230 nan 0.000 0.423 10 L N 5.660 126.983 121.223 0.166 0.000 2.349 10 L HA 0.867 5.206 4.340 -0.001 0.000 0.278 10 L C -0.710 176.231 176.870 0.119 0.000 0.996 10 L CA -0.244 54.703 54.840 0.177 0.000 0.825 10 L CB 1.390 43.513 42.059 0.106 0.000 1.243 10 L HN 0.747 nan 8.230 nan 0.000 0.412 11 A N 3.443 126.345 122.820 0.136 0.000 2.305 11 A HA 0.694 5.013 4.320 -0.001 0.000 0.322 11 A C 0.856 178.488 177.584 0.080 0.000 1.187 11 A CA 0.152 52.247 52.037 0.097 0.000 0.825 11 A CB 0.740 19.804 19.000 0.107 0.000 1.164 11 A HN 1.908 nan 8.150 nan 0.000 0.498 12 G N 0.455 109.289 108.800 0.056 0.000 2.130 12 G HA2 0.088 4.048 3.960 -0.001 0.000 0.216 12 G HA3 0.088 4.048 3.960 -0.001 0.000 0.216 12 G C 0.943 175.863 174.900 0.034 0.000 0.999 12 G CA 0.654 45.782 45.100 0.046 0.000 0.686 12 G HN 1.947 nan 8.290 nan 0.000 0.515 13 A N -0.092 122.744 122.820 0.026 0.000 2.076 13 A HA 0.161 4.480 4.320 -0.001 0.000 0.220 13 A C 2.492 180.080 177.584 0.007 0.000 1.160 13 A CA 2.735 54.777 52.037 0.008 0.000 0.653 13 A CB -0.575 18.424 19.000 -0.000 0.000 0.801 13 A HN 1.646 nan 8.150 nan 0.000 0.455 14 T N -3.163 111.401 114.554 0.017 0.000 3.081 14 T HA 0.362 4.711 4.350 -0.001 0.000 0.250 14 T C 0.990 175.707 174.700 0.028 0.000 1.100 14 T CA 0.405 62.515 62.100 0.017 0.000 1.038 14 T CB -0.201 68.678 68.868 0.018 0.000 0.962 14 T HN 0.418 nan 8.240 nan 0.000 0.516 15 G N 1.064 109.886 108.800 0.038 0.000 2.572 15 G HA2 0.453 4.412 3.960 -0.001 0.000 0.261 15 G HA3 0.453 4.412 3.960 -0.001 0.000 0.261 15 G C 0.636 175.571 174.900 0.058 0.000 1.197 15 G CA -0.639 44.492 45.100 0.052 0.000 0.870 15 G HN 0.199 nan 8.290 nan 0.000 0.548 16 L N 0.606 121.875 121.223 0.076 0.000 2.017 16 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 16 L C 3.076 180.026 176.870 0.133 0.000 1.073 16 L CA 2.502 57.408 54.840 0.111 0.000 0.745 16 L CB -0.792 41.334 42.059 0.111 0.000 0.894 16 L HN 0.620 nan 8.230 nan 0.000 0.432 17 T N -0.751 113.834 114.554 0.053 0.000 2.684 17 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 17 T C 1.715 176.433 174.700 0.030 0.000 1.036 17 T CA 1.296 63.403 62.100 0.012 0.000 1.148 17 T CB -0.944 67.912 68.868 -0.019 0.000 0.863 17 T HN 0.580 nan 8.240 nan 0.000 0.436 18 G N 1.469 110.284 108.800 0.024 0.000 2.440 18 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 18 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 18 G C 1.570 176.462 174.900 -0.013 0.000 1.154 18 G CA 0.618 45.717 45.100 -0.002 0.000 0.767 18 G HN 0.413 nan 8.290 nan 0.000 0.552 19 E N 0.335 120.543 120.200 0.013 0.000 2.047 19 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 19 E C 2.220 178.778 176.600 -0.071 0.000 0.987 19 E CA 1.042 57.421 56.400 -0.034 0.000 0.799 19 E CB -0.343 29.335 29.700 -0.036 0.000 0.752 19 E HN 0.569 nan 8.360 nan 0.000 0.449 20 H N 0.511 119.533 119.070 -0.080 0.000 2.352 20 H HA -0.122 4.434 4.556 -0.001 0.000 0.299 20 H C 1.972 177.217 175.328 -0.139 0.000 1.097 20 H CA 1.379 57.369 56.048 -0.097 0.000 1.311 20 H CB -0.153 29.560 29.762 -0.082 0.000 1.377 20 H HN 0.033 nan 8.280 nan 0.000 0.504 21 L N -0.012 121.195 121.223 -0.028 0.000 2.046 21 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 21 L C 2.105 178.842 176.870 -0.222 0.000 1.077 21 L CA 1.228 55.972 54.840 -0.161 0.000 0.747 21 L CB -0.736 41.188 42.059 -0.226 0.000 0.896 21 L HN 0.269 nan 8.230 nan 0.000 0.432 22 L N -0.338 120.783 121.223 -0.170 0.000 2.046 22 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 22 L C 2.114 178.860 176.870 -0.207 0.000 1.077 22 L CA 2.158 56.894 54.840 -0.175 0.000 0.747 22 L CB -1.001 40.987 42.059 -0.118 0.000 0.896 22 L HN 0.402 nan 8.230 nan 0.000 0.432 23 D N -1.059 119.229 120.400 -0.187 0.000 2.144 23 D HA -0.227 4.413 4.640 -0.001 0.000 0.199 23 D C 2.294 178.454 176.300 -0.234 0.000 0.984 23 D CA 0.960 54.845 54.000 -0.193 0.000 0.834 23 D CB 0.029 40.720 40.800 -0.181 0.000 0.955 23 D HN 0.203 nan 8.370 nan 0.000 0.465 24 R N 0.472 120.814 120.500 -0.264 0.000 2.070 24 R HA -0.015 4.324 4.340 -0.001 0.000 0.233 24 R C 2.277 178.245 176.300 -0.555 0.000 1.137 24 R CA 1.297 57.176 56.100 -0.369 0.000 0.945 24 R CB -0.927 29.154 30.300 -0.365 0.000 0.845 24 R HN 0.242 nan 8.270 nan 0.000 0.430 25 I N 0.478 120.702 120.570 -0.576 0.000 2.151 25 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 25 I C 2.092 177.949 176.117 -0.432 0.000 1.080 25 I CA 1.561 62.491 61.300 -0.617 0.000 1.339 25 I CB -0.296 37.498 38.000 -0.343 0.000 1.039 25 I HN 0.196 nan 8.210 nan 0.000 0.409 26 L N 0.269 121.276 121.223 -0.360 0.000 2.362 26 L HA -0.147 4.192 4.340 -0.001 0.000 0.219 26 L C 2.534 179.240 176.870 -0.272 0.000 1.134 26 L CA 1.256 55.863 54.840 -0.388 0.000 0.807 26 L CB -0.495 41.265 42.059 -0.498 0.000 0.927 26 L HN 0.386 nan 8.230 nan 0.000 0.447 27 S N -2.049 113.500 115.700 -0.252 0.000 2.528 27 S HA 0.019 4.488 4.470 -0.001 0.000 0.219 27 S C 0.816 175.323 174.600 -0.155 0.000 0.985 27 S CA -0.129 57.969 58.200 -0.169 0.000 0.914 27 S CB -0.069 63.028 63.200 -0.172 0.000 0.776 27 S HN 0.202 nan 8.310 nan 0.000 0.526 28 E N 2.961 123.027 120.200 -0.223 0.000 2.217 28 E HA 0.199 4.549 4.350 -0.001 0.000 0.279 28 E C -1.798 174.782 176.600 -0.034 0.000 1.068 28 E CA -2.171 54.142 56.400 -0.145 0.000 0.882 28 E CB 1.134 30.701 29.700 -0.223 0.000 1.039 28 E HN 0.249 nan 8.360 nan 0.000 0.418 29 P HA -0.123 nan 4.420 nan 0.000 0.220 29 P C 1.144 178.474 177.300 0.051 0.000 1.148 29 P CA 1.236 64.353 63.100 0.028 0.000 0.803 29 P CB 0.149 31.867 31.700 0.030 0.000 0.782 30 T N -4.008 110.593 114.554 0.078 0.000 3.100 30 T HA 0.101 4.450 4.350 -0.001 0.000 0.253 30 T C 0.646 175.413 174.700 0.113 0.000 1.118 30 T CA -0.319 61.839 62.100 0.097 0.000 1.058 30 T CB -0.807 68.134 68.868 0.122 0.000 0.953 30 T HN -0.087 nan 8.240 nan 0.000 0.515 31 L N 1.751 123.037 121.223 0.105 0.000 2.462 31 L HA 0.548 4.887 4.340 -0.001 0.000 0.272 31 L C 1.292 178.210 176.870 0.081 0.000 1.166 31 L CA 0.072 54.977 54.840 0.108 0.000 0.880 31 L CB 0.342 42.427 42.059 0.043 0.000 1.142 31 L HN 0.177 nan 8.230 nan 0.000 0.473 32 A N 4.998 127.870 122.820 0.088 0.000 1.924 32 A HA 0.209 4.528 4.320 -0.001 0.000 0.211 32 A C 0.743 178.366 177.584 0.066 0.000 1.198 32 A CA 0.687 52.767 52.037 0.071 0.000 0.657 32 A CB 0.006 19.046 19.000 0.066 0.000 0.852 32 A HN 0.693 nan 8.150 nan 0.000 0.454 33 K N -1.594 118.847 120.400 0.068 0.000 2.572 33 K HA 0.485 4.804 4.320 -0.001 0.000 0.263 33 K C -2.268 174.368 176.600 0.060 0.000 0.932 33 K CA -0.399 55.923 56.287 0.058 0.000 0.838 33 K CB 2.188 34.721 32.500 0.055 0.000 1.366 33 K HN 0.166 nan 8.250 nan 0.000 0.425 34 V N 5.803 125.741 119.914 0.039 0.000 2.588 34 V HA 0.593 4.712 4.120 -0.001 0.000 0.304 34 V C -1.193 174.924 176.094 0.039 0.000 1.042 34 V CA -0.671 61.656 62.300 0.044 0.000 0.877 34 V CB 1.440 33.268 31.823 0.008 0.000 0.996 34 V HN 0.706 nan 8.190 nan 0.000 0.425 35 I N 6.595 127.197 120.570 0.053 0.000 2.339 35 I HA 0.700 4.869 4.170 -0.001 0.000 0.290 35 I C 0.293 176.437 176.117 0.045 0.000 0.994 35 I CA -0.422 60.904 61.300 0.043 0.000 1.191 35 I CB 1.761 39.786 38.000 0.042 0.000 1.343 35 I HN 0.737 nan 8.210 nan 0.000 0.458 36 A N 8.781 131.621 122.820 0.032 0.000 2.763 36 A HA 0.579 4.898 4.320 -0.001 0.000 0.325 36 A C -2.664 174.935 177.584 0.026 0.000 1.209 36 A CA -1.412 50.643 52.037 0.030 0.000 0.764 36 A CB 0.130 19.138 19.000 0.014 0.000 1.120 36 A HN 0.347 nan 8.150 nan 0.000 0.463 37 P HA 0.457 nan 4.420 nan 0.000 0.271 37 P C -0.218 177.098 177.300 0.026 0.000 1.220 37 P CA 0.367 63.483 63.100 0.026 0.000 0.768 37 P CB 1.586 33.302 31.700 0.027 0.000 0.848 38 A N 3.680 126.513 122.820 0.022 0.000 2.602 38 A HA 0.494 4.813 4.320 -0.001 0.000 0.290 38 A C 0.919 178.515 177.584 0.019 0.000 1.114 38 A CA -0.806 51.244 52.037 0.021 0.000 0.683 38 A CB 1.128 20.139 19.000 0.017 0.000 1.281 38 A HN 0.510 nan 8.150 nan 0.000 0.416 39 R N -0.007 120.505 120.500 0.020 0.000 2.299 39 R HA 0.228 4.567 4.340 -0.001 0.000 0.197 39 R C -0.055 176.255 176.300 0.016 0.000 0.971 39 R CA 0.833 56.945 56.100 0.019 0.000 1.030 39 R CB -0.012 30.301 30.300 0.022 0.000 0.932 39 R HN 0.402 nan 8.270 nan 0.000 0.477 40 K N 0.355 120.763 120.400 0.014 0.000 2.477 40 K HA 0.477 4.796 4.320 -0.001 0.000 0.255 40 K C -1.261 175.344 176.600 0.008 0.000 0.952 40 K CA -0.895 55.398 56.287 0.010 0.000 0.826 40 K CB 2.286 34.791 32.500 0.008 0.000 1.331 40 K HN 0.124 nan 8.250 nan 0.000 0.437 41 A N 2.786 125.609 122.820 0.006 0.000 2.520 41 A HA 0.266 4.585 4.320 -0.001 0.000 0.245 41 A C -0.204 177.382 177.584 0.002 0.000 1.072 41 A CA 0.021 52.060 52.037 0.005 0.000 0.761 41 A CB -0.273 18.730 19.000 0.004 0.000 1.004 41 A HN 0.560 nan 8.150 nan 0.000 0.499 42 L N 1.738 122.962 121.223 0.002 0.000 2.375 42 L HA 0.610 4.949 4.340 -0.001 0.000 0.268 42 L C 1.011 177.882 176.870 0.002 0.000 1.058 42 L CA -0.743 54.095 54.840 -0.003 0.000 0.803 42 L CB 1.235 43.290 42.059 -0.007 0.000 1.212 42 L HN 0.799 nan 8.230 nan 0.000 0.451 43 A N 1.151 123.971 122.820 -0.001 0.000 2.531 43 A HA 0.105 4.424 4.320 -0.001 0.000 0.236 43 A C 0.110 177.711 177.584 0.028 0.000 1.062 43 A CA -0.111 51.930 52.037 0.008 0.000 0.760 43 A CB -0.187 18.816 19.000 0.004 0.000 0.995 43 A HN 0.760 nan 8.150 nan 0.000 0.501 44 E N 0.939 121.156 120.200 0.028 0.000 2.383 44 E HA 0.292 4.641 4.350 -0.001 0.000 0.264 44 E C -0.277 176.374 176.600 0.086 0.000 1.050 44 E CA 0.164 56.589 56.400 0.042 0.000 0.896 44 E CB 0.594 30.302 29.700 0.015 0.000 0.982 44 E HN 0.657 nan 8.360 nan 0.000 0.424 45 H N 2.294 121.354 119.070 -0.017 0.000 3.029 45 H HA 0.143 4.698 4.556 -0.001 0.000 0.358 45 H C -2.308 173.013 175.328 -0.013 0.000 1.129 45 H CA -1.866 54.170 56.048 -0.019 0.000 1.230 45 H CB 2.019 31.765 29.762 -0.026 0.000 1.827 45 H HN 0.225 nan 8.280 nan 0.000 0.530 46 P HA -0.030 nan 4.420 nan 0.000 0.218 46 P C 0.838 178.216 177.300 0.131 0.000 1.146 46 P CA 1.184 64.275 63.100 -0.014 0.000 0.813 46 P CB 0.236 31.872 31.700 -0.107 0.000 0.778 47 R N -1.585 119.137 120.500 0.369 0.000 2.334 47 R HA 0.202 4.541 4.340 -0.001 0.000 0.216 47 R C 0.124 176.494 176.300 0.116 0.000 0.905 47 R CA -0.337 55.891 56.100 0.212 0.000 1.064 47 R CB -0.076 30.334 30.300 0.183 0.000 1.046 47 R HN 0.140 nan 8.270 nan 0.000 0.508 48 L N 1.129 122.431 121.223 0.132 0.000 2.287 48 L HA 0.329 4.668 4.340 -0.001 0.000 0.287 48 L C -1.073 175.826 176.870 0.050 0.000 1.022 48 L CA -0.492 54.381 54.840 0.055 0.000 0.814 48 L CB 1.440 43.524 42.059 0.042 0.000 1.217 48 L HN -0.181 nan 8.230 nan 0.000 0.420 49 D N 3.481 123.902 120.400 0.035 0.000 2.349 49 D HA 0.251 4.890 4.640 -0.001 0.000 0.232 49 D C -0.986 175.329 176.300 0.024 0.000 1.071 49 D CA -0.062 53.956 54.000 0.030 0.000 0.832 49 D CB 0.829 41.647 40.800 0.029 0.000 1.086 49 D HN 0.567 nan 8.370 nan 0.000 0.504 50 N N 4.656 123.369 118.700 0.022 0.000 2.841 50 N HA 0.291 5.030 4.740 -0.001 0.000 0.257 50 N C -2.727 172.793 175.510 0.016 0.000 1.396 50 N CA -1.470 51.591 53.050 0.018 0.000 0.823 50 N CB 1.014 39.510 38.487 0.015 0.000 1.162 50 N HN 0.117 nan 8.380 nan 0.000 0.503 51 P HA 0.089 nan 4.420 nan 0.000 0.271 51 P C -0.708 176.601 177.300 0.015 0.000 1.216 51 P CA -0.197 62.912 63.100 0.015 0.000 0.771 51 P CB 1.312 33.021 31.700 0.015 0.000 0.864 52 V N 2.841 122.763 119.914 0.013 0.000 2.384 52 V HA 0.810 4.929 4.120 -0.001 0.000 0.287 52 V C 0.728 176.830 176.094 0.014 0.000 1.020 52 V CA 0.334 62.642 62.300 0.013 0.000 0.850 52 V CB 0.837 32.667 31.823 0.012 0.000 0.987 52 V HN 1.091 nan 8.190 nan 0.000 0.436 53 G N 5.987 114.797 108.800 0.015 0.000 2.341 53 G HA2 0.323 4.283 3.960 -0.001 0.000 0.293 53 G HA3 0.323 4.283 3.960 -0.001 0.000 0.293 53 G C -3.528 171.383 174.900 0.018 0.000 1.298 53 G CA -0.865 44.245 45.100 0.016 0.000 0.868 53 G HN 0.464 nan 8.290 nan 0.000 0.540 54 P HA 0.282 nan 4.420 nan 0.000 0.267 54 P C 1.127 178.439 177.300 0.021 0.000 1.205 54 P CA -0.508 62.605 63.100 0.021 0.000 0.765 54 P CB 1.117 32.830 31.700 0.021 0.000 0.828 55 L N 4.987 126.224 121.223 0.024 0.000 2.013 55 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 55 L C 2.163 179.045 176.870 0.021 0.000 1.073 55 L CA 2.492 57.347 54.840 0.024 0.000 0.753 55 L CB -1.506 40.569 42.059 0.028 0.000 0.890 55 L HN 0.437 nan 8.230 nan 0.000 0.432 56 A N -1.005 121.828 122.820 0.021 0.000 1.908 56 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 56 A C 2.123 179.716 177.584 0.016 0.000 1.181 56 A CA 1.971 54.019 52.037 0.019 0.000 0.627 56 A CB -0.602 18.411 19.000 0.022 0.000 0.818 56 A HN 0.547 nan 8.150 nan 0.000 0.445 57 E N -0.291 119.919 120.200 0.016 0.000 2.216 57 E HA 0.068 4.417 4.350 -0.001 0.000 0.192 57 E C 1.842 178.450 176.600 0.012 0.000 0.988 57 E CA 0.396 56.804 56.400 0.013 0.000 0.834 57 E CB -0.206 29.503 29.700 0.014 0.000 0.772 57 E HN 0.631 nan 8.360 nan 0.000 0.479 58 L N -0.068 121.163 121.223 0.013 0.000 2.156 58 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 58 L C 2.051 178.927 176.870 0.010 0.000 1.095 58 L CA 0.535 55.382 54.840 0.013 0.000 0.770 58 L CB -0.285 41.783 42.059 0.015 0.000 0.914 58 L HN 0.175 nan 8.230 nan 0.000 0.439 59 L N 0.040 121.269 121.223 0.009 0.000 2.013 59 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 59 L C -0.192 176.678 176.870 -0.000 0.000 1.073 59 L CA 1.665 56.508 54.840 0.005 0.000 0.753 59 L CB -1.734 40.327 42.059 0.003 0.000 0.890 59 L HN 0.234 nan 8.230 nan 0.000 0.432 60 P HA -0.162 nan 4.420 nan 0.000 0.220 60 P C 1.234 178.534 177.300 -0.001 0.000 1.148 60 P CA 1.026 64.124 63.100 -0.003 0.000 0.803 60 P CB -0.013 31.686 31.700 -0.001 0.000 0.782 61 Q N -0.825 118.977 119.800 0.002 0.000 2.472 61 Q HA 0.068 4.407 4.340 -0.001 0.000 0.208 61 Q C 0.660 176.663 176.000 0.004 0.000 0.958 61 Q CA 0.362 56.167 55.803 0.003 0.000 0.932 61 Q CB -0.474 28.268 28.738 0.006 0.000 1.007 61 Q HN 0.389 nan 8.270 nan 0.000 0.508 62 L N 3.611 124.836 121.223 0.003 0.000 2.433 62 L HA 0.036 4.375 4.340 -0.001 0.000 0.275 62 L C 0.582 177.454 176.870 0.003 0.000 1.128 62 L CA -0.313 54.530 54.840 0.005 0.000 0.875 62 L CB 0.043 42.106 42.059 0.006 0.000 1.171 62 L HN 0.079 nan 8.230 nan 0.000 0.463 63 D N 2.475 122.879 120.400 0.006 0.000 2.388 63 D HA 0.656 5.295 4.640 -0.001 0.000 0.254 63 D C 0.383 176.688 176.300 0.008 0.000 1.111 63 D CA -0.006 53.997 54.000 0.004 0.000 0.993 63 D CB 1.898 42.701 40.800 0.005 0.000 1.118 63 D HN 0.658 nan 8.370 nan 0.000 0.502 64 G N -0.665 108.139 108.800 0.007 0.000 2.661 64 G HA2 0.095 4.054 3.960 -0.001 0.000 0.685 64 G HA3 0.095 4.054 3.960 -0.001 0.000 0.685 64 G C -0.868 174.037 174.900 0.008 0.000 1.298 64 G CA -0.272 44.834 45.100 0.011 0.000 0.855 64 G HN 0.658 nan 8.290 nan 0.000 0.560 65 S N -0.365 115.343 115.700 0.013 0.000 2.593 65 S HA 0.851 5.320 4.470 -0.001 0.000 0.297 65 S C -0.027 174.587 174.600 0.023 0.000 1.112 65 S CA -0.754 57.453 58.200 0.012 0.000 1.043 65 S CB 1.471 64.679 63.200 0.012 0.000 1.054 65 S HN 0.694 nan 8.310 nan 0.000 0.516 66 I N 1.879 122.463 120.570 0.023 0.000 2.686 66 I HA 0.278 4.448 4.170 -0.001 0.000 0.295 66 I C -0.045 176.098 176.117 0.042 0.000 1.114 66 I CA -0.767 60.556 61.300 0.039 0.000 1.038 66 I CB 2.011 40.033 38.000 0.036 0.000 1.238 66 I HN 0.816 nan 8.210 nan 0.000 0.420 67 D N 1.678 122.111 120.400 0.054 0.000 2.422 67 D HA 0.062 4.702 4.640 -0.001 0.000 0.218 67 D C 0.077 176.418 176.300 0.069 0.000 1.047 67 D CA 0.354 54.390 54.000 0.060 0.000 0.885 67 D CB 0.507 41.338 40.800 0.051 0.000 1.035 67 D HN 0.374 nan 8.370 nan 0.000 0.502 68 T N 0.051 114.623 114.554 0.030 0.000 2.881 68 T HA 0.738 5.087 4.350 -0.001 0.000 0.290 68 T C -1.129 173.499 174.700 -0.120 0.000 1.000 68 T CA -0.754 61.293 62.100 -0.088 0.000 0.978 68 T CB 1.898 70.672 68.868 -0.155 0.000 0.997 68 T HN 0.263 nan 8.240 nan 0.000 0.443 69 A N 2.581 125.258 122.820 -0.240 0.000 2.401 69 A HA 0.927 5.246 4.320 -0.001 0.000 0.310 69 A C -1.524 175.928 177.584 -0.219 0.000 1.075 69 A CA -0.690 51.280 52.037 -0.112 0.000 0.746 69 A CB 0.962 19.894 19.000 -0.112 0.000 1.277 69 A HN 0.706 nan 8.150 nan 0.000 0.425 70 F N 0.427 120.447 119.950 0.118 0.000 2.540 70 F HA 0.551 5.077 4.527 -0.001 0.000 0.317 70 F C 0.082 175.944 175.800 0.102 0.000 1.104 70 F CA -0.532 57.500 58.000 0.054 0.000 0.913 70 F CB 2.197 41.210 39.000 0.023 0.000 1.170 70 F HN 0.618 nan 8.300 nan 0.000 0.450 71 C N 3.306 122.710 119.300 0.174 0.000 2.316 71 C HA 0.572 5.031 4.460 -0.001 0.000 0.324 71 C C 0.220 175.235 174.990 0.042 0.000 1.226 71 C CA -0.440 58.642 59.018 0.107 0.000 1.450 71 C CB -0.865 26.897 27.740 0.036 0.000 2.123 71 C HN 0.995 nan 8.230 nan 0.000 0.454 72 C N 6.024 125.363 119.300 0.064 0.000 2.647 72 C HA 0.336 4.795 4.460 -0.001 0.000 0.296 72 C C 0.359 175.374 174.990 0.042 0.000 1.403 72 C CA -0.493 58.551 59.018 0.043 0.000 1.781 72 C CB -2.302 25.461 27.740 0.039 0.000 2.464 72 C HN 0.792 nan 8.230 nan 0.000 0.559 73 L N 1.489 122.732 121.223 0.033 0.000 2.395 73 L HA 0.714 5.054 4.340 -0.001 0.000 0.269 73 L C 0.640 177.530 176.870 0.033 0.000 1.133 73 L CA 0.475 55.334 54.840 0.033 0.000 0.812 73 L CB 0.813 42.883 42.059 0.017 0.000 1.125 73 L HN 0.431 nan 8.230 nan 0.000 0.452 74 G N 0.231 109.068 108.800 0.062 0.000 2.433 74 G HA2 0.405 4.364 3.960 -0.001 0.000 0.306 74 G HA3 0.405 4.364 3.960 -0.001 0.000 0.306 74 G C -1.239 173.767 174.900 0.176 0.000 1.627 74 G CA -0.298 44.862 45.100 0.101 0.000 0.893 74 G HN 0.557 nan 8.290 nan 0.000 0.648 75 T N -0.775 113.930 114.554 0.251 0.000 2.604 75 T HA 0.908 5.257 4.350 -0.001 0.000 0.267 75 T C 0.192 175.235 174.700 0.572 0.000 0.923 75 T CA 0.532 62.833 62.100 0.336 0.000 1.077 75 T CB 1.640 70.665 68.868 0.262 0.000 1.392 75 T HN 1.601 nan 8.240 nan 0.000 0.531 76 T N -1.050 113.788 114.554 0.474 0.000 2.883 76 T HA 0.552 4.902 4.350 -0.001 0.000 0.296 76 T C 1.359 176.214 174.700 0.259 0.000 1.117 76 T CA -0.763 61.552 62.100 0.358 0.000 1.006 76 T CB 0.813 69.785 68.868 0.173 0.000 1.191 76 T HN 0.440 nan 8.240 nan 0.000 0.508 77 I N 0.603 121.177 120.570 0.007 0.000 2.226 77 I HA -0.103 4.066 4.170 -0.001 0.000 0.245 77 I C 2.755 178.907 176.117 0.057 0.000 1.100 77 I CA 1.544 62.855 61.300 0.018 0.000 1.374 77 I CB -0.296 37.635 38.000 -0.116 0.000 1.057 77 I HN 0.787 nan 8.210 nan 0.000 0.413 78 K N 0.878 121.300 120.400 0.037 0.000 2.026 78 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 78 K C 2.021 178.660 176.600 0.066 0.000 1.048 78 K CA 1.490 57.799 56.287 0.037 0.000 0.929 78 K CB 0.085 32.598 32.500 0.022 0.000 0.713 78 K HN 0.109 nan 8.250 nan 0.000 0.439 79 E N -0.101 120.158 120.200 0.098 0.000 2.208 79 E HA -0.062 4.287 4.350 -0.001 0.000 0.193 79 E C 1.714 178.384 176.600 0.117 0.000 0.988 79 E CA 1.061 57.524 56.400 0.105 0.000 0.828 79 E CB -0.010 29.764 29.700 0.123 0.000 0.763 79 E HN 0.453 nan 8.360 nan 0.000 0.478 80 A N -0.470 122.443 122.820 0.154 0.000 1.984 80 A HA 0.313 4.633 4.320 -0.001 0.000 0.214 80 A C 1.876 179.531 177.584 0.117 0.000 1.173 80 A CA 1.508 53.641 52.037 0.160 0.000 0.673 80 A CB -0.041 19.109 19.000 0.250 0.000 0.830 80 A HN 0.291 nan 8.150 nan 0.000 0.453 81 G N -1.527 107.331 108.800 0.097 0.000 2.213 81 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.226 81 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.226 81 G C 0.333 175.262 174.900 0.048 0.000 0.992 81 G CA 0.675 45.812 45.100 0.061 0.000 0.632 81 G HN 2.048 nan 8.290 nan 0.000 0.511 82 S N -1.413 114.331 115.700 0.072 0.000 2.587 82 S HA 0.598 5.068 4.470 -0.001 0.000 0.269 82 S C 0.334 174.989 174.600 0.092 0.000 1.154 82 S CA 0.292 58.519 58.200 0.045 0.000 0.824 82 S CB 1.331 64.558 63.200 0.046 0.000 1.118 82 S HN 0.108 nan 8.310 nan 0.000 0.462 83 E N 0.680 120.882 120.200 0.004 0.000 2.110 83 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 83 E C 1.228 178.003 176.600 0.292 0.000 0.988 83 E CA 1.733 58.171 56.400 0.063 0.000 0.804 83 E CB -0.150 29.368 29.700 -0.303 0.000 0.745 83 E HN 0.721 nan 8.360 nan 0.000 0.458 84 E N 0.699 120.997 120.200 0.163 0.000 2.072 84 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 84 E C 1.897 178.593 176.600 0.160 0.000 0.985 84 E CA 1.187 57.677 56.400 0.151 0.000 0.801 84 E CB -0.200 29.553 29.700 0.089 0.000 0.750 84 E HN 0.271 nan 8.360 nan 0.000 0.452 85 A N 0.300 123.217 122.820 0.160 0.000 1.930 85 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 85 A C 2.054 179.757 177.584 0.198 0.000 1.175 85 A CA 1.076 53.203 52.037 0.150 0.000 0.627 85 A CB -0.724 18.355 19.000 0.131 0.000 0.815 85 A HN 0.346 nan 8.150 nan 0.000 0.443 86 F N 0.781 120.815 119.950 0.140 0.000 2.102 86 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 86 F C 2.342 178.236 175.800 0.157 0.000 1.105 86 F CA 1.838 59.943 58.000 0.174 0.000 1.239 86 F CB -0.252 38.909 39.000 0.269 0.000 0.991 86 F HN 0.093 nan 8.300 nan 0.000 0.474 87 R N 0.284 120.855 120.500 0.118 0.000 2.105 87 R HA -0.141 4.199 4.340 -0.001 0.000 0.239 87 R C 2.449 178.744 176.300 -0.010 0.000 1.135 87 R CA 1.135 57.222 56.100 -0.020 0.000 0.967 87 R CB -0.889 29.475 30.300 0.107 0.000 0.861 87 R HN 0.434 nan 8.270 nan 0.000 0.442 88 A N 0.532 123.373 122.820 0.035 0.000 1.940 88 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 88 A C 2.294 179.877 177.584 -0.002 0.000 1.176 88 A CA 1.472 53.535 52.037 0.045 0.000 0.631 88 A CB -0.317 18.718 19.000 0.058 0.000 0.814 88 A HN 0.129 nan 8.150 nan 0.000 0.446 89 V N -0.267 119.611 119.914 -0.061 0.000 2.446 89 V HA -0.120 3.999 4.120 -0.001 0.000 0.244 89 V C 1.762 177.765 176.094 -0.152 0.000 1.039 89 V CA 2.143 64.397 62.300 -0.076 0.000 1.045 89 V CB -0.587 31.212 31.823 -0.041 0.000 0.681 89 V HN 0.489 nan 8.190 nan 0.000 0.459 90 D N -1.564 118.631 120.400 -0.343 0.000 2.346 90 D HA 0.051 4.691 4.640 -0.001 0.000 0.206 90 D C 1.401 177.582 176.300 -0.198 0.000 1.001 90 D CA 0.564 54.332 54.000 -0.387 0.000 0.871 90 D CB 0.363 40.655 40.800 -0.848 0.000 0.943 90 D HN 0.448 nan 8.370 nan 0.000 0.518 91 F N 0.155 119.946 119.950 -0.265 0.000 2.532 91 F HA 0.123 4.650 4.527 -0.001 0.000 0.276 91 F C 1.373 177.131 175.800 -0.070 0.000 0.911 91 F CA 0.171 58.081 58.000 -0.149 0.000 1.196 91 F CB 0.334 39.253 39.000 -0.135 0.000 1.087 91 F HN -0.300 nan 8.300 nan 0.000 0.775 92 D N 1.173 121.655 120.400 0.136 0.000 2.097 92 D HA -0.131 4.508 4.640 -0.001 0.000 0.195 92 D C 2.375 178.655 176.300 -0.035 0.000 0.989 92 D CA 1.628 55.668 54.000 0.067 0.000 0.827 92 D CB -0.444 40.435 40.800 0.132 0.000 0.966 92 D HN 0.308 nan 8.370 nan 0.000 0.456 93 L N 0.500 121.710 121.223 -0.022 0.000 2.027 93 L HA -0.094 4.245 4.340 -0.001 0.000 0.206 93 L C -0.512 176.352 176.870 -0.010 0.000 1.074 93 L CA 1.075 55.909 54.840 -0.010 0.000 0.745 93 L CB -1.276 40.785 42.059 0.003 0.000 0.898 93 L HN 0.032 nan 8.230 nan 0.000 0.433 94 P HA -0.204 nan 4.420 nan 0.000 0.216 94 P C 1.706 179.037 177.300 0.051 0.000 1.150 94 P CA 1.189 64.302 63.100 0.021 0.000 0.837 94 P CB 0.097 31.756 31.700 -0.067 0.000 0.786 95 L N -0.528 120.631 121.223 -0.106 0.000 2.056 95 L HA -0.070 4.269 4.340 -0.001 0.000 0.207 95 L C 2.286 179.147 176.870 -0.016 0.000 1.078 95 L CA 1.899 56.679 54.840 -0.100 0.000 0.749 95 L CB -1.464 40.402 42.059 -0.321 0.000 0.901 95 L HN -0.124 nan 8.230 nan 0.000 0.433 96 A N -1.432 121.373 122.820 -0.025 0.000 1.933 96 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 96 A C 2.265 179.845 177.584 -0.007 0.000 1.175 96 A CA 1.794 53.825 52.037 -0.010 0.000 0.628 96 A CB -0.989 18.010 19.000 -0.002 0.000 0.814 96 A HN 0.266 nan 8.150 nan 0.000 0.444 97 V N -0.036 119.885 119.914 0.011 0.000 2.343 97 V HA -0.207 3.913 4.120 -0.001 0.000 0.247 97 V C 2.811 178.825 176.094 -0.132 0.000 1.051 97 V CA 2.032 64.323 62.300 -0.014 0.000 1.036 97 V CB -1.429 30.435 31.823 0.068 0.000 0.654 97 V HN 0.612 nan 8.190 nan 0.000 0.451 98 G N -0.536 108.185 108.800 -0.132 0.000 2.421 98 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.216 98 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.216 98 G C 1.642 176.550 174.900 0.014 0.000 1.171 98 G CA 1.094 46.092 45.100 -0.170 0.000 0.775 98 G HN 0.501 nan 8.290 nan 0.000 0.543 99 K N 0.151 120.542 120.400 -0.015 0.000 2.026 99 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 99 K C 2.568 179.107 176.600 -0.102 0.000 1.048 99 K CA 1.372 57.614 56.287 -0.074 0.000 0.929 99 K CB -0.115 32.358 32.500 -0.046 0.000 0.713 99 K HN 0.173 nan 8.250 nan 0.000 0.439 100 R N 0.657 121.113 120.500 -0.073 0.000 2.075 100 R HA -0.006 4.334 4.340 -0.001 0.000 0.232 100 R C 1.975 178.228 176.300 -0.079 0.000 1.126 100 R CA 1.691 57.751 56.100 -0.067 0.000 0.963 100 R CB -0.743 29.533 30.300 -0.041 0.000 0.858 100 R HN 0.304 nan 8.270 nan 0.000 0.435 101 A N 0.629 123.400 122.820 -0.083 0.000 1.908 101 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 101 A C 2.251 179.775 177.584 -0.100 0.000 1.181 101 A CA 1.696 53.703 52.037 -0.050 0.000 0.627 101 A CB -0.746 18.245 19.000 -0.015 0.000 0.818 101 A HN 0.374 nan 8.150 nan 0.000 0.445 102 L N -0.757 120.310 121.223 -0.259 0.000 2.046 102 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 102 L C 2.580 179.311 176.870 -0.232 0.000 1.077 102 L CA 1.752 56.342 54.840 -0.416 0.000 0.747 102 L CB -0.554 41.126 42.059 -0.631 0.000 0.896 102 L HN 0.484 nan 8.230 nan 0.000 0.432 103 E N -0.367 119.733 120.200 -0.167 0.000 2.153 103 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 103 E C 2.003 178.554 176.600 -0.082 0.000 0.988 103 E CA 1.134 57.467 56.400 -0.112 0.000 0.811 103 E CB -0.097 29.552 29.700 -0.085 0.000 0.746 103 E HN 0.533 nan 8.360 nan 0.000 0.466 104 M N -0.900 118.657 119.600 -0.071 0.000 2.561 104 M HA 0.134 4.614 4.480 -0.001 0.000 0.238 104 M C 0.948 177.226 176.300 -0.037 0.000 1.131 104 M CA 0.572 55.847 55.300 -0.042 0.000 1.046 104 M CB 0.962 33.547 32.600 -0.024 0.000 1.532 104 M HN 0.274 nan 8.290 nan 0.000 0.497 105 G N 0.465 109.228 108.800 -0.061 0.000 2.168 105 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.197 105 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.197 105 G C 0.131 175.012 174.900 -0.033 0.000 0.997 105 G CA -0.180 44.889 45.100 -0.052 0.000 0.658 105 G HN 0.643 nan 8.290 nan 0.000 0.513 106 A N 0.308 123.113 122.820 -0.024 0.000 2.445 106 A HA 0.647 4.966 4.320 -0.001 0.000 0.242 106 A C 1.405 179.062 177.584 0.123 0.000 1.075 106 A CA 1.020 53.113 52.037 0.093 0.000 0.777 106 A CB 0.184 19.321 19.000 0.229 0.000 1.013 106 A HN 1.157 nan 8.150 nan 0.000 0.493 107 R N 0.921 121.555 120.500 0.223 0.000 2.344 107 R HA 0.195 4.535 4.340 -0.001 0.000 0.209 107 R C 0.256 176.808 176.300 0.420 0.000 0.886 107 R CA 0.346 56.585 56.100 0.232 0.000 1.040 107 R CB 0.239 30.601 30.300 0.103 0.000 1.114 107 R HN 0.823 nan 8.270 nan 0.000 0.547 108 H N -0.238 118.982 119.070 0.249 0.000 2.934 108 H HA 0.232 4.787 4.556 -0.001 0.000 0.340 108 H C -1.999 173.163 175.328 -0.277 0.000 1.008 108 H CA -1.068 54.973 56.048 -0.012 0.000 1.317 108 H CB 1.905 31.597 29.762 -0.116 0.000 1.670 108 H HN 0.014 nan 8.280 nan 0.000 0.516 109 Y N 5.683 125.538 120.300 -0.741 0.000 2.341 109 Y HA 0.380 4.929 4.550 -0.001 0.000 0.338 109 Y C -1.661 173.773 175.900 -0.777 0.000 0.965 109 Y CA -1.306 56.135 58.100 -1.098 0.000 1.108 109 Y CB 0.915 38.162 38.460 -2.023 0.000 1.180 109 Y HN 0.569 nan 8.280 nan 0.000 0.458 110 L N 6.602 127.408 121.223 -0.696 0.000 2.325 110 L HA 0.647 4.986 4.340 -0.001 0.000 0.281 110 L C -0.822 175.710 176.870 -0.563 0.000 1.004 110 L CA -0.584 53.890 54.840 -0.610 0.000 0.823 110 L CB 1.682 43.398 42.059 -0.572 0.000 1.236 110 L HN 0.321 nan 8.230 nan 0.000 0.415 111 V N 3.568 123.154 119.914 -0.548 0.000 2.604 111 V HA 0.437 4.557 4.120 -0.001 0.000 0.305 111 V C -0.179 175.776 176.094 -0.231 0.000 1.043 111 V CA -0.889 61.116 62.300 -0.492 0.000 0.888 111 V CB 2.390 33.811 31.823 -0.670 0.000 0.995 111 V HN 0.364 nan 8.190 nan 0.000 0.429 112 V N 3.898 123.732 119.914 -0.133 0.000 2.389 112 V HA 0.307 4.427 4.120 -0.001 0.000 0.264 112 V C 0.690 176.757 176.094 -0.044 0.000 1.049 112 V CA 0.604 62.872 62.300 -0.053 0.000 0.932 112 V CB 0.776 32.596 31.823 -0.005 0.000 1.011 112 V HN 1.019 nan 8.190 nan 0.000 0.475 113 S N 3.934 119.622 115.700 -0.020 0.000 3.006 113 S HA 0.933 5.402 4.470 -0.001 0.000 0.225 113 S C 0.009 174.653 174.600 0.073 0.000 1.097 113 S CA 0.266 58.472 58.200 0.010 0.000 1.260 113 S CB 1.369 64.583 63.200 0.023 0.000 1.085 113 S HN 1.142 nan 8.310 nan 0.000 0.568 114 A N 0.130 123.010 122.820 0.099 0.000 2.605 114 A HA 0.566 4.886 4.320 -0.001 0.000 0.294 114 A C -1.039 176.617 177.584 0.121 0.000 1.062 114 A CA -0.725 51.404 52.037 0.153 0.000 0.682 114 A CB 0.337 19.518 19.000 0.301 0.000 1.278 114 A HN 0.949 nan 8.150 nan 0.000 0.410 115 L N 1.779 123.065 121.223 0.106 0.000 2.615 115 L HA 0.351 4.690 4.340 -0.001 0.000 0.284 115 L C 1.331 178.247 176.870 0.076 0.000 1.237 115 L CA 2.198 57.083 54.840 0.075 0.000 0.905 115 L CB 0.469 42.566 42.059 0.062 0.000 1.149 115 L HN 2.191 nan 8.230 nan 0.000 0.499 116 G N 2.697 111.521 108.800 0.041 0.000 2.184 116 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.264 116 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.264 116 G C 0.480 175.400 174.900 0.034 0.000 0.975 116 G CA 0.189 45.308 45.100 0.032 0.000 0.642 116 G HN 1.370 nan 8.290 nan 0.000 0.536 117 A N 0.048 122.891 122.820 0.039 0.000 2.567 117 A HA 0.449 4.768 4.320 -0.001 0.000 0.240 117 A C 0.410 177.984 177.584 -0.017 0.000 1.053 117 A CA 1.387 53.438 52.037 0.023 0.000 0.755 117 A CB 0.287 19.305 19.000 0.029 0.000 0.978 117 A HN 0.919 nan 8.150 nan 0.000 0.507 118 D N 1.152 121.545 120.400 -0.012 0.000 2.400 118 D HA 0.335 4.975 4.640 -0.001 0.000 0.197 118 D C 0.425 176.717 176.300 -0.014 0.000 1.295 118 D CA 0.230 54.215 54.000 -0.025 0.000 0.878 118 D CB 0.900 41.685 40.800 -0.025 0.000 1.659 118 D HN 0.487 nan 8.370 nan 0.000 0.546 119 A N 3.845 126.660 122.820 -0.009 0.000 2.125 119 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 119 A C 1.510 179.091 177.584 -0.006 0.000 1.156 119 A CA 1.057 53.091 52.037 -0.005 0.000 0.671 119 A CB -0.008 18.999 19.000 0.012 0.000 0.794 119 A HN 0.463 nan 8.150 nan 0.000 0.459 120 K N 0.028 120.424 120.400 -0.005 0.000 2.372 120 K HA 0.138 4.457 4.320 -0.001 0.000 0.200 120 K C 0.432 177.034 176.600 0.004 0.000 1.022 120 K CA -0.016 56.271 56.287 -0.000 0.000 1.125 120 K CB 0.290 32.789 32.500 -0.002 0.000 0.855 120 K HN 0.315 nan 8.250 nan 0.000 0.524 121 S N 0.515 116.218 115.700 0.004 0.000 2.562 121 S HA 0.034 4.504 4.470 -0.001 0.000 0.281 121 S C 1.070 175.687 174.600 0.028 0.000 1.333 121 S CA -0.286 57.923 58.200 0.015 0.000 1.052 121 S CB 0.977 64.189 63.200 0.020 0.000 0.884 121 S HN 0.160 nan 8.310 nan 0.000 0.506 122 S N 3.365 119.085 115.700 0.033 0.000 2.515 122 S HA 0.125 4.594 4.470 -0.001 0.000 0.231 122 S C 0.515 175.158 174.600 0.072 0.000 0.987 122 S CA 0.316 58.544 58.200 0.046 0.000 0.936 122 S CB -0.347 62.873 63.200 0.034 0.000 0.766 122 S HN 0.672 nan 8.310 nan 0.000 0.528 123 I N 1.865 122.478 120.570 0.072 0.000 2.337 123 I HA 0.108 4.277 4.170 -0.001 0.000 0.291 123 I C 1.077 177.277 176.117 0.139 0.000 1.046 123 I CA -0.336 61.026 61.300 0.104 0.000 1.324 123 I CB 0.635 38.687 38.000 0.088 0.000 1.409 123 I HN 0.078 nan 8.210 nan 0.000 0.494 124 F N 7.251 127.225 119.950 0.040 0.000 2.065 124 F HA -0.322 4.204 4.527 -0.001 0.000 0.298 124 F C 2.116 177.969 175.800 0.088 0.000 1.112 124 F CA 1.832 59.855 58.000 0.039 0.000 1.212 124 F CB -0.332 38.663 39.000 -0.008 0.000 0.975 124 F HN 0.502 nan 8.300 nan 0.000 0.476 125 Y N 1.428 121.677 120.300 -0.085 0.000 2.097 125 Y HA -0.310 4.239 4.550 -0.001 0.000 0.282 125 Y C 2.252 178.125 175.900 -0.046 0.000 1.152 125 Y CA 2.330 60.355 58.100 -0.125 0.000 1.136 125 Y CB -0.750 37.687 38.460 -0.038 0.000 0.975 125 Y HN 0.103 nan 8.280 nan 0.000 0.498 126 N N 0.114 118.924 118.700 0.183 0.000 2.166 126 N HA -0.164 4.575 4.740 -0.001 0.000 0.186 126 N C 1.896 177.396 175.510 -0.017 0.000 1.019 126 N CA 1.468 54.580 53.050 0.102 0.000 0.856 126 N CB -0.485 38.068 38.487 0.111 0.000 0.993 126 N HN 0.384 nan 8.380 nan 0.000 0.426 127 R N 0.700 121.165 120.500 -0.059 0.000 2.073 127 R HA -0.039 4.300 4.340 -0.001 0.000 0.234 127 R C 1.629 177.847 176.300 -0.137 0.000 1.134 127 R CA 1.095 57.143 56.100 -0.087 0.000 0.952 127 R CB -0.277 29.977 30.300 -0.078 0.000 0.850 127 R HN -0.006 nan 8.270 nan 0.000 0.433 128 V N 1.740 121.497 119.914 -0.261 0.000 2.343 128 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 128 V C 2.288 178.335 176.094 -0.079 0.000 1.051 128 V CA 1.725 63.895 62.300 -0.218 0.000 1.036 128 V CB -0.419 31.238 31.823 -0.275 0.000 0.654 128 V HN 0.303 nan 8.190 nan 0.000 0.451 129 K N 0.676 120.999 120.400 -0.128 0.000 2.057 129 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 129 K C 2.256 178.857 176.600 0.002 0.000 1.049 129 K CA 1.612 57.850 56.287 -0.081 0.000 0.931 129 K CB -1.081 31.354 32.500 -0.110 0.000 0.714 129 K HN 0.542 nan 8.250 nan 0.000 0.440 130 G N 1.437 110.237 108.800 0.001 0.000 2.408 130 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 130 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 130 G C 1.432 176.374 174.900 0.070 0.000 1.150 130 G CA 0.532 45.648 45.100 0.026 0.000 0.776 130 G HN 0.386 nan 8.290 nan 0.000 0.542 131 E N -0.354 119.894 120.200 0.079 0.000 2.077 131 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 131 E C 2.357 179.179 176.600 0.368 0.000 0.989 131 E CA 0.808 57.309 56.400 0.167 0.000 0.800 131 E CB -0.163 29.559 29.700 0.037 0.000 0.746 131 E HN 0.359 nan 8.360 nan 0.000 0.452 132 L N 1.647 123.077 121.223 0.345 0.000 2.017 132 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 132 L C 1.852 178.747 176.870 0.041 0.000 1.073 132 L CA 1.847 56.754 54.840 0.112 0.000 0.745 132 L CB -0.259 41.797 42.059 -0.004 0.000 0.894 132 L HN 0.031 nan 8.230 nan 0.000 0.432 133 E N -0.853 119.393 120.200 0.076 0.000 2.085 133 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 133 E C 2.125 178.801 176.600 0.126 0.000 0.994 133 E CA 1.541 58.003 56.400 0.104 0.000 0.801 133 E CB -0.189 29.628 29.700 0.195 0.000 0.743 133 E HN 0.647 nan 8.360 nan 0.000 0.453 134 Q N 0.046 119.926 119.800 0.133 0.000 2.079 134 Q HA -0.101 4.238 4.340 -0.001 0.000 0.200 134 Q C 2.313 178.386 176.000 0.121 0.000 0.974 134 Q CA 1.241 57.121 55.803 0.129 0.000 0.840 134 Q CB -0.206 28.600 28.738 0.114 0.000 0.898 134 Q HN 0.237 nan 8.270 nan 0.000 0.430 135 A N 1.270 124.168 122.820 0.130 0.000 1.933 135 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 135 A C 2.217 179.848 177.584 0.078 0.000 1.175 135 A CA 0.964 53.063 52.037 0.103 0.000 0.628 135 A CB -0.698 18.347 19.000 0.076 0.000 0.814 135 A HN 0.268 nan 8.150 nan 0.000 0.444 136 L N -0.883 120.381 121.223 0.069 0.000 2.131 136 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 136 L C 2.612 179.607 176.870 0.209 0.000 1.092 136 L CA 1.369 56.296 54.840 0.144 0.000 0.759 136 L CB -0.476 41.612 42.059 0.048 0.000 0.903 136 L HN 0.477 nan 8.230 nan 0.000 0.435 137 Q N -0.482 119.401 119.800 0.138 0.000 2.488 137 Q HA -0.112 4.227 4.340 -0.001 0.000 0.211 137 Q C 1.235 177.307 176.000 0.120 0.000 0.967 137 Q CA 0.534 56.417 55.803 0.133 0.000 0.926 137 Q CB 0.238 29.043 28.738 0.111 0.000 0.992 137 Q HN 0.390 nan 8.270 nan 0.000 0.506 138 E N -0.128 120.138 120.200 0.111 0.000 2.481 138 E HA -0.003 4.347 4.350 -0.001 0.000 0.198 138 E C 1.096 177.725 176.600 0.048 0.000 1.027 138 E CA 0.191 56.634 56.400 0.072 0.000 0.900 138 E CB 0.429 30.168 29.700 0.065 0.000 0.993 138 E HN 0.433 nan 8.360 nan 0.000 0.482 139 Q N -0.191 119.655 119.800 0.077 0.000 2.311 139 Q HA 0.064 4.403 4.340 -0.001 0.000 0.203 139 Q C 0.687 176.582 176.000 -0.175 0.000 0.954 139 Q CA 0.775 56.562 55.803 -0.025 0.000 0.885 139 Q CB 0.447 29.211 28.738 0.044 0.000 0.963 139 Q HN 0.328 nan 8.270 nan 0.000 0.471 140 G N 0.459 109.195 108.800 -0.106 0.000 2.167 140 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.194 140 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.194 140 G C -0.787 173.981 174.900 -0.219 0.000 1.027 140 G CA -0.563 44.448 45.100 -0.149 0.000 0.717 140 G HN 0.240 nan 8.290 nan 0.000 0.501 141 W N 0.106 121.397 121.300 -0.015 0.000 2.397 141 W HA 0.445 5.104 4.660 -0.001 0.000 0.327 141 W C -0.507 175.992 176.519 -0.034 0.000 1.421 141 W CA -1.013 56.323 57.345 -0.014 0.000 1.288 141 W CB 0.546 30.016 29.460 0.016 0.000 1.312 141 W HN 0.078 nan 8.180 nan 0.000 0.559 142 P HA -0.195 nan 4.420 nan 0.000 0.215 142 P C -0.203 177.139 177.300 0.070 0.000 1.153 142 P CA 1.465 64.615 63.100 0.084 0.000 0.853 142 P CB 0.282 32.011 31.700 0.049 0.000 0.788 143 Q N -0.794 119.080 119.800 0.123 0.000 2.305 143 Q HA 0.570 4.909 4.340 -0.001 0.000 0.271 143 Q C -2.072 173.937 176.000 0.015 0.000 1.046 143 Q CA -0.885 54.875 55.803 -0.072 0.000 0.798 143 Q CB 1.552 30.041 28.738 -0.414 0.000 1.286 143 Q HN -0.124 nan 8.270 nan 0.000 0.435 144 L N 2.637 123.808 121.223 -0.085 0.000 2.441 144 L HA 0.572 4.911 4.340 -0.001 0.000 0.270 144 L C -1.574 175.166 176.870 -0.217 0.000 0.973 144 L CA 0.182 54.915 54.840 -0.179 0.000 0.842 144 L CB 2.404 44.349 42.059 -0.189 0.000 1.239 144 L HN 0.588 nan 8.230 nan 0.000 0.406 145 T N 6.483 120.924 114.554 -0.189 0.000 2.770 145 T HA 0.621 4.971 4.350 -0.001 0.000 0.283 145 T C -0.194 174.335 174.700 -0.285 0.000 0.988 145 T CA -0.040 61.945 62.100 -0.192 0.000 0.957 145 T CB 0.807 69.658 68.868 -0.028 0.000 0.930 145 T HN 0.416 nan 8.240 nan 0.000 0.443 146 I N 2.987 123.382 120.570 -0.291 0.000 2.354 146 I HA 0.512 4.682 4.170 -0.001 0.000 0.286 146 I C 0.470 176.551 176.117 -0.061 0.000 1.007 146 I CA -0.888 60.289 61.300 -0.204 0.000 1.167 146 I CB 1.196 39.082 38.000 -0.190 0.000 1.320 146 I HN 0.644 nan 8.210 nan 0.000 0.458 147 A N 6.921 129.709 122.820 -0.054 0.000 2.366 147 A HA 0.576 4.895 4.320 -0.001 0.000 0.272 147 A C 0.227 177.832 177.584 0.036 0.000 1.135 147 A CA -0.431 51.605 52.037 -0.001 0.000 0.804 147 A CB 0.257 19.250 19.000 -0.011 0.000 1.064 147 A HN 0.763 nan 8.150 nan 0.000 0.499 148 R N 2.997 123.534 120.500 0.061 0.000 2.724 148 R HA 0.257 4.596 4.340 -0.001 0.000 0.284 148 R C -2.749 173.588 176.300 0.063 0.000 1.481 148 R CA -1.581 54.563 56.100 0.074 0.000 1.652 148 R CB 0.960 31.313 30.300 0.088 0.000 1.175 148 R HN 0.544 nan 8.270 nan 0.000 0.613 149 P HA 0.022 nan 4.420 nan 0.000 0.272 149 P C -0.203 177.139 177.300 0.070 0.000 1.230 149 P CA -0.093 63.036 63.100 0.048 0.000 0.788 149 P CB 0.757 32.476 31.700 0.032 0.000 0.949 150 S N 0.835 116.573 115.700 0.064 0.000 2.558 150 S HA -0.017 4.453 4.470 -0.001 0.000 0.291 150 S C 1.760 176.425 174.600 0.108 0.000 1.306 150 S CA -0.204 58.043 58.200 0.079 0.000 1.056 150 S CB -0.295 62.954 63.200 0.081 0.000 0.836 150 S HN 0.347 nan 8.310 nan 0.000 0.504 151 L N 1.725 122.996 121.223 0.081 0.000 2.217 151 L HA 0.098 4.438 4.340 -0.001 0.000 0.211 151 L C 0.262 177.166 176.870 0.055 0.000 1.107 151 L CA 1.042 55.914 54.840 0.054 0.000 0.783 151 L CB -0.214 41.838 42.059 -0.011 0.000 0.919 151 L HN 0.453 nan 8.230 nan 0.000 0.442 152 L N -1.242 120.021 121.223 0.067 0.000 2.388 152 L HA 0.491 4.830 4.340 -0.001 0.000 0.264 152 L C -0.841 176.105 176.870 0.127 0.000 0.998 152 L CA -0.827 54.024 54.840 0.018 0.000 0.817 152 L CB 2.111 44.123 42.059 -0.078 0.000 1.338 152 L HN -0.122 nan 8.230 nan 0.000 0.414 153 F N -0.368 119.562 119.950 -0.033 0.000 2.726 153 F HA 0.989 5.515 4.527 -0.001 0.000 0.324 153 F C 0.133 175.886 175.800 -0.078 0.000 1.140 153 F CA -0.569 57.409 58.000 -0.036 0.000 0.964 153 F CB 1.425 40.425 39.000 -0.000 0.000 1.399 153 F HN 0.703 nan 8.300 nan 0.000 0.491 154 G N 0.179 109.006 108.800 0.045 0.000 2.663 154 G HA2 0.022 3.981 3.960 -0.001 0.000 0.686 154 G HA3 0.022 3.981 3.960 -0.001 0.000 0.686 154 G C -2.591 172.029 174.900 -0.466 0.000 1.288 154 G CA -0.499 44.353 45.100 -0.413 0.000 0.836 154 G HN 0.690 nan 8.290 nan 0.000 0.584 155 P HA -0.018 nan 4.420 nan 0.000 0.221 155 P C 1.005 178.169 177.300 -0.227 0.000 1.150 155 P CA 1.055 63.977 63.100 -0.296 0.000 0.800 155 P CB 0.171 31.750 31.700 -0.201 0.000 0.787 156 R N -0.224 120.090 120.500 -0.311 0.000 2.613 156 R HA 0.199 4.539 4.340 -0.001 0.000 0.361 156 R C 0.141 176.270 176.300 -0.285 0.000 1.072 156 R CA -0.487 55.461 56.100 -0.253 0.000 1.089 156 R CB -0.639 29.520 30.300 -0.236 0.000 1.343 156 R HN 0.243 nan 8.270 nan 0.000 0.571 157 E N 1.645 121.662 120.200 -0.306 0.000 2.360 157 E HA -0.203 4.146 4.350 -0.001 0.000 0.238 157 E C 0.687 177.056 176.600 -0.386 0.000 1.186 157 E CA 0.968 57.198 56.400 -0.284 0.000 0.719 157 E CB -0.367 29.233 29.700 -0.166 0.000 1.236 157 E HN 0.516 nan 8.360 nan 0.000 0.386 158 E N -0.208 119.607 120.200 -0.641 0.000 2.472 158 E HA -0.007 4.342 4.350 -0.001 0.000 0.196 158 E C 0.060 176.230 176.600 -0.716 0.000 1.033 158 E CA 0.308 56.298 56.400 -0.683 0.000 0.886 158 E CB 0.208 29.439 29.700 -0.782 0.000 0.944 158 E HN 0.161 nan 8.360 nan 0.000 0.492 159 F N 1.734 121.365 119.950 -0.532 0.000 2.469 159 F HA 0.479 5.005 4.527 -0.001 0.000 0.332 159 F C 0.760 176.164 175.800 -0.659 0.000 1.103 159 F CA -1.177 56.388 58.000 -0.725 0.000 0.979 159 F CB 1.249 39.364 39.000 -1.474 0.000 1.137 159 F HN -0.323 nan 8.300 nan 0.000 0.463 160 R N 2.332 122.768 120.500 -0.108 0.000 2.404 160 R HA 0.292 4.632 4.340 -0.001 0.000 0.291 160 R C 1.136 177.572 176.300 0.227 0.000 1.025 160 R CA -0.834 55.267 56.100 0.002 0.000 0.991 160 R CB 1.196 31.496 30.300 -0.001 0.000 1.053 160 R HN 0.684 nan 8.270 nan 0.000 0.479 161 L N 3.514 124.903 121.223 0.277 0.000 2.034 161 L HA -0.292 4.047 4.340 -0.001 0.000 0.217 161 L C 2.039 179.076 176.870 0.277 0.000 1.077 161 L CA 2.550 57.583 54.840 0.322 0.000 0.769 161 L CB -0.699 41.493 42.059 0.222 0.000 0.890 161 L HN 0.881 nan 8.230 nan 0.000 0.435 162 A N -1.090 121.876 122.820 0.244 0.000 2.076 162 A HA -0.237 4.083 4.320 -0.001 0.000 0.220 162 A C 2.081 179.798 177.584 0.222 0.000 1.160 162 A CA 1.740 53.924 52.037 0.244 0.000 0.653 162 A CB -0.699 18.464 19.000 0.273 0.000 0.801 162 A HN 0.711 nan 8.150 nan 0.000 0.455 163 E N -0.354 120.001 120.200 0.259 0.000 2.265 163 E HA -0.138 4.211 4.350 -0.001 0.000 0.196 163 E C 1.545 178.310 176.600 0.275 0.000 0.996 163 E CA 1.278 57.845 56.400 0.278 0.000 0.832 163 E CB -0.299 29.627 29.700 0.377 0.000 0.756 163 E HN 0.971 nan 8.360 nan 0.000 0.491 164 I N -2.442 118.274 120.570 0.244 0.000 3.928 164 I HA 0.153 4.323 4.170 -0.001 0.000 0.335 164 I C 0.851 177.026 176.117 0.096 0.000 1.325 164 I CA -0.052 61.330 61.300 0.137 0.000 1.107 164 I CB 0.190 38.195 38.000 0.008 0.000 1.014 164 I HN -0.074 nan 8.210 nan 0.000 0.400 165 L N 0.768 122.064 121.223 0.122 0.000 2.644 165 L HA 0.607 4.947 4.340 -0.001 0.000 0.213 165 L C 1.818 178.749 176.870 0.101 0.000 1.622 165 L CA 0.166 55.067 54.840 0.101 0.000 2.969 165 L CB -0.469 41.658 42.059 0.114 0.000 2.760 165 L HN 0.012 nan 8.230 nan 0.000 0.871 166 A N -0.409 122.476 122.820 0.109 0.000 2.387 166 A HA 0.575 4.895 4.320 -0.001 0.000 0.234 166 A C 0.739 178.390 177.584 0.112 0.000 1.253 166 A CA 0.544 52.639 52.037 0.097 0.000 0.894 166 A CB -0.231 18.818 19.000 0.083 0.000 0.963 166 A HN 0.425 nan 8.150 nan 0.000 0.508 167 A N 1.412 124.313 122.820 0.135 0.000 3.248 167 A HA 0.580 4.899 4.320 -0.001 0.000 0.315 167 A C -2.814 174.846 177.584 0.126 0.000 0.974 167 A CA -1.279 50.840 52.037 0.135 0.000 0.939 167 A CB 0.092 19.193 19.000 0.168 0.000 1.061 167 A HN 0.233 nan 8.150 nan 0.000 0.481 168 P HA 0.329 nan 4.420 nan 0.000 0.271 168 P C -0.350 176.986 177.300 0.061 0.000 1.218 168 P CA 0.207 63.358 63.100 0.085 0.000 0.780 168 P CB 0.913 32.647 31.700 0.055 0.000 0.901 169 I N -1.228 119.367 120.570 0.041 0.000 2.448 169 I HA 0.714 4.883 4.170 -0.001 0.000 0.281 169 I C -0.260 175.841 176.117 -0.027 0.000 1.027 169 I CA -1.168 60.146 61.300 0.024 0.000 1.111 169 I CB 1.762 39.791 38.000 0.049 0.000 1.236 169 I HN 0.187 nan 8.210 nan 0.000 0.452 176 K N 0.046 120.501 120.400 0.091 0.000 1.985 176 K HA -0.040 4.280 4.320 -0.001 0.000 0.210 176 K C 1.866 178.480 176.600 0.023 0.000 1.047 176 K CA 1.837 58.134 56.287 0.018 0.000 0.932 176 K CB -1.059 31.399 32.500 -0.070 0.000 0.716 176 K HN 0.486 nan 8.250 nan 0.000 0.439 177 Y N 0.860 121.263 120.300 0.173 0.000 2.274 177 Y HA -0.136 4.413 4.550 -0.001 0.000 0.290 177 Y C 2.612 178.559 175.900 0.077 0.000 1.145 177 Y CA 1.758 59.962 58.100 0.173 0.000 1.203 177 Y CB -0.445 38.218 38.460 0.339 0.000 0.984 177 Y HN 0.531 nan 8.280 nan 0.000 0.533 178 H N -1.467 117.714 119.070 0.184 0.000 2.321 178 H HA -0.100 4.455 4.556 -0.001 0.000 0.300 178 H C 2.454 177.734 175.328 -0.081 0.000 1.087 178 H CA 1.378 57.458 56.048 0.053 0.000 1.319 178 H CB -0.845 28.942 29.762 0.041 0.000 1.379 178 H HN 0.350 nan 8.280 nan 0.000 0.501 179 G N 0.216 109.069 108.800 0.088 0.000 2.408 179 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.217 179 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.217 179 G C 1.717 176.539 174.900 -0.130 0.000 1.150 179 G CA 0.903 46.009 45.100 0.009 0.000 0.776 179 G HN 0.331 nan 8.290 nan 0.000 0.542 180 I N 0.467 120.983 120.570 -0.090 0.000 2.179 180 I HA -0.122 4.048 4.170 -0.001 0.000 0.242 180 I C 2.766 178.766 176.117 -0.194 0.000 1.088 180 I CA 1.038 62.269 61.300 -0.115 0.000 1.357 180 I CB -0.116 37.847 38.000 -0.061 0.000 1.051 180 I HN 0.100 nan 8.210 nan 0.000 0.409 181 E N 0.945 120.987 120.200 -0.263 0.000 2.077 181 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 181 E C 2.331 178.716 176.600 -0.359 0.000 0.989 181 E CA 1.496 57.660 56.400 -0.393 0.000 0.800 181 E CB -0.310 28.882 29.700 -0.848 0.000 0.746 181 E HN 0.507 nan 8.360 nan 0.000 0.452 182 A N 0.936 123.531 122.820 -0.375 0.000 1.902 182 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 182 A C 2.564 179.822 177.584 -0.543 0.000 1.181 182 A CA 1.446 53.251 52.037 -0.387 0.000 0.623 182 A CB -1.086 17.713 19.000 -0.334 0.000 0.818 182 A HN 0.408 nan 8.150 nan 0.000 0.443 183 C N -0.352 118.506 119.300 -0.736 0.000 2.432 183 C HA -0.118 4.342 4.460 -0.001 0.000 0.277 183 C C 2.339 177.199 174.990 -0.216 0.000 1.249 183 C CA 1.547 60.241 59.018 -0.541 0.000 1.725 183 C CB -1.280 26.276 27.740 -0.306 0.000 2.028 183 C HN 0.647 nan 8.230 nan 0.000 0.477 184 D N 0.334 120.624 120.400 -0.183 0.000 2.097 184 D HA -0.115 4.525 4.640 -0.001 0.000 0.195 184 D C 1.901 178.150 176.300 -0.085 0.000 0.989 184 D CA 1.120 55.058 54.000 -0.104 0.000 0.827 184 D CB -0.688 40.053 40.800 -0.098 0.000 0.966 184 D HN 0.433 nan 8.370 nan 0.000 0.456 185 L N 0.882 122.034 121.223 -0.118 0.000 2.046 185 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 185 L C 2.085 178.927 176.870 -0.047 0.000 1.077 185 L CA 1.703 56.496 54.840 -0.078 0.000 0.747 185 L CB -0.848 41.153 42.059 -0.098 0.000 0.896 185 L HN -0.021 nan 8.230 nan 0.000 0.432 186 A N -0.402 122.376 122.820 -0.070 0.000 1.902 186 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 186 A C 2.544 180.135 177.584 0.011 0.000 1.181 186 A CA 1.803 53.816 52.037 -0.040 0.000 0.623 186 A CB -0.653 18.328 19.000 -0.031 0.000 0.818 186 A HN 0.512 nan 8.150 nan 0.000 0.443 187 R N -0.385 120.123 120.500 0.013 0.000 2.081 187 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 187 R C 2.287 178.648 176.300 0.101 0.000 1.131 187 R CA 1.484 57.623 56.100 0.066 0.000 0.960 187 R CB -0.423 29.898 30.300 0.035 0.000 0.856 187 R HN 0.431 nan 8.270 nan 0.000 0.436 188 A N 1.007 123.859 122.820 0.054 0.000 1.902 188 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 188 A C 2.187 179.819 177.584 0.078 0.000 1.181 188 A CA 1.286 53.355 52.037 0.053 0.000 0.623 188 A CB -0.550 18.463 19.000 0.023 0.000 0.818 188 A HN 0.356 nan 8.150 nan 0.000 0.443 189 L N -1.796 119.484 121.223 0.095 0.000 2.046 189 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 189 L C 2.650 179.683 176.870 0.272 0.000 1.077 189 L CA 1.524 56.463 54.840 0.165 0.000 0.747 189 L CB -0.502 41.647 42.059 0.150 0.000 0.896 189 L HN 0.792 nan 8.230 nan 0.000 0.432 190 W N 1.550 122.874 121.300 0.039 0.000 2.358 190 W HA -0.197 4.463 4.660 -0.001 0.000 0.303 190 W C 2.517 179.093 176.519 0.096 0.000 1.208 190 W CA 1.348 58.734 57.345 0.070 0.000 1.274 190 W CB -0.134 29.304 29.460 -0.036 0.000 1.138 190 W HN 0.095 nan 8.180 nan 0.000 0.515 191 R N 0.219 120.765 120.500 0.078 0.000 2.105 191 R HA -0.180 4.159 4.340 -0.001 0.000 0.239 191 R C 2.375 178.624 176.300 -0.085 0.000 1.135 191 R CA 1.781 57.868 56.100 -0.022 0.000 0.967 191 R CB -0.841 29.495 30.300 0.060 0.000 0.861 191 R HN 0.271 nan 8.270 nan 0.000 0.442 192 L N 0.013 121.215 121.223 -0.036 0.000 2.131 192 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 192 L C 2.470 179.305 176.870 -0.058 0.000 1.092 192 L CA 0.959 55.780 54.840 -0.031 0.000 0.759 192 L CB -0.419 41.636 42.059 -0.007 0.000 0.903 192 L HN 0.246 nan 8.230 nan 0.000 0.435 193 A N -0.332 122.384 122.820 -0.175 0.000 2.172 193 A HA -0.040 4.279 4.320 -0.001 0.000 0.216 193 A C 2.101 179.512 177.584 -0.288 0.000 1.154 193 A CA 0.894 52.752 52.037 -0.298 0.000 0.701 193 A CB -0.431 18.342 19.000 -0.379 0.000 0.789 193 A HN 0.416 nan 8.150 nan 0.000 0.465 194 L N -0.649 120.384 121.223 -0.316 0.000 2.509 194 L HA 0.062 4.401 4.340 -0.001 0.000 0.222 194 L C 0.255 177.059 176.870 -0.110 0.000 1.123 194 L CA 0.161 54.858 54.840 -0.238 0.000 0.856 194 L CB -0.161 41.764 42.059 -0.222 0.000 0.985 194 L HN 0.341 nan 8.230 nan 0.000 0.456 195 E N 2.093 122.249 120.200 -0.074 0.000 2.105 195 E HA 0.097 4.447 4.350 -0.001 0.000 0.285 195 E C -0.271 176.280 176.600 -0.082 0.000 1.055 195 E CA -0.232 56.133 56.400 -0.059 0.000 0.843 195 E CB 0.584 30.257 29.700 -0.045 0.000 1.067 195 E HN 0.270 nan 8.360 nan 0.000 0.398 196 E N 2.342 122.492 120.200 -0.083 0.000 2.259 196 E HA 0.512 4.861 4.350 -0.001 0.000 0.281 196 E C 0.140 176.669 176.600 -0.119 0.000 1.037 196 E CA -0.681 55.656 56.400 -0.105 0.000 0.854 196 E CB 1.233 30.892 29.700 -0.069 0.000 1.051 196 E HN 0.481 nan 8.360 nan 0.000 0.409 197 G N 1.611 110.310 108.800 -0.169 0.000 2.600 197 G HA2 0.445 4.404 3.960 -0.001 0.000 0.293 197 G HA3 0.445 4.404 3.960 -0.001 0.000 0.293 197 G C -1.659 173.149 174.900 -0.153 0.000 1.408 197 G CA -1.020 43.991 45.100 -0.148 0.000 0.782 197 G HN 0.409 nan 8.290 nan 0.000 0.482 198 K N -0.695 119.639 120.400 -0.110 0.000 2.378 198 K HA 0.704 5.024 4.320 -0.001 0.000 0.252 198 K C 0.392 176.947 176.600 -0.076 0.000 0.931 198 K CA 0.875 57.111 56.287 -0.084 0.000 0.794 198 K CB 1.830 34.299 32.500 -0.052 0.000 1.181 198 K HN 2.013 nan 8.250 nan 0.000 0.425 199 G N 0.465 109.229 108.800 -0.060 0.000 2.512 199 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.210 199 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.210 199 G C -1.424 173.423 174.900 -0.089 0.000 1.295 199 G CA -0.520 44.551 45.100 -0.048 0.000 0.934 199 G HN 0.586 nan 8.290 nan 0.000 0.554 200 V N 0.767 120.617 119.914 -0.108 0.000 2.513 200 V HA 0.810 4.929 4.120 -0.001 0.000 0.299 200 V C 0.511 176.440 176.094 -0.275 0.000 1.035 200 V CA -0.354 61.810 62.300 -0.227 0.000 0.889 200 V CB 1.643 33.318 31.823 -0.246 0.000 0.988 200 V HN 0.945 nan 8.190 nan 0.000 0.440 201 R N 3.327 123.601 120.500 -0.377 0.000 2.532 201 R HA 0.592 4.932 4.340 -0.001 0.000 0.297 201 R C -1.915 174.131 176.300 -0.423 0.000 0.984 201 R CA -0.538 55.397 56.100 -0.275 0.000 0.884 201 R CB 1.373 31.591 30.300 -0.137 0.000 1.182 201 R HN 0.562 nan 8.270 nan 0.000 0.442 202 F N 3.845 123.780 119.950 -0.025 0.000 2.404 202 F HA 0.361 4.888 4.527 -0.001 0.000 0.354 202 F C -0.073 175.716 175.800 -0.018 0.000 1.122 202 F CA -0.819 57.166 58.000 -0.025 0.000 1.080 202 F CB 1.976 40.965 39.000 -0.018 0.000 1.131 202 F HN 0.056 nan 8.300 nan 0.000 0.471 203 V N 4.102 124.090 119.914 0.123 0.000 2.334 203 V HA 0.293 4.413 4.120 -0.001 0.000 0.281 203 V C 0.063 176.201 176.094 0.073 0.000 1.016 203 V CA -0.821 61.522 62.300 0.070 0.000 0.832 203 V CB 0.748 32.586 31.823 0.026 0.000 0.999 203 V HN 0.600 nan 8.190 nan 0.000 0.439 204 E N 1.924 122.164 120.200 0.066 0.000 2.351 204 E HA 0.242 4.591 4.350 -0.001 0.000 0.255 204 E C 1.382 178.005 176.600 0.038 0.000 1.188 204 E CA -0.176 56.255 56.400 0.053 0.000 0.940 204 E CB 1.025 30.751 29.700 0.043 0.000 1.094 204 E HN 0.483 nan 8.360 nan 0.000 0.474 205 S N 0.470 116.191 115.700 0.035 0.000 2.370 205 S HA -0.185 4.284 4.470 -0.001 0.000 0.226 205 S C 1.079 175.692 174.600 0.022 0.000 1.033 205 S CA 1.769 59.986 58.200 0.029 0.000 1.011 205 S CB -0.108 63.111 63.200 0.032 0.000 0.852 205 S HN 0.345 nan 8.310 nan 0.000 0.457 206 D N 0.969 121.382 120.400 0.022 0.000 2.144 206 D HA -0.066 4.573 4.640 -0.001 0.000 0.199 206 D C 2.034 178.344 176.300 0.018 0.000 0.984 206 D CA 1.087 55.098 54.000 0.019 0.000 0.834 206 D CB -0.399 40.412 40.800 0.017 0.000 0.955 206 D HN 0.653 nan 8.370 nan 0.000 0.465 207 E N 0.340 120.552 120.200 0.021 0.000 2.072 207 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 207 E C 2.363 178.973 176.600 0.017 0.000 0.985 207 E CA 0.393 56.805 56.400 0.020 0.000 0.801 207 E CB -0.101 29.613 29.700 0.024 0.000 0.750 207 E HN 0.250 nan 8.360 nan 0.000 0.452 208 L N 0.808 122.041 121.223 0.017 0.000 2.131 208 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 208 L C 2.766 179.639 176.870 0.006 0.000 1.092 208 L CA 1.009 55.856 54.840 0.011 0.000 0.759 208 L CB -0.386 41.679 42.059 0.009 0.000 0.903 208 L HN 0.092 nan 8.230 nan 0.000 0.435 209 R N 0.898 121.402 120.500 0.007 0.000 2.073 209 R HA -0.219 4.120 4.340 -0.001 0.000 0.234 209 R C 2.373 178.677 176.300 0.008 0.000 1.134 209 R CA 1.780 57.883 56.100 0.004 0.000 0.952 209 R CB -0.108 30.198 30.300 0.010 0.000 0.850 209 R HN 0.225 nan 8.270 nan 0.000 0.433 210 K N 0.487 120.894 120.400 0.011 0.000 2.057 210 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 210 K C 2.156 178.764 176.600 0.015 0.000 1.049 210 K CA 1.379 57.673 56.287 0.013 0.000 0.931 210 K CB -0.085 32.423 32.500 0.014 0.000 0.714 210 K HN 0.218 nan 8.250 nan 0.000 0.440 211 L N -0.106 121.127 121.223 0.016 0.000 2.093 211 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 211 L C 2.532 179.416 176.870 0.024 0.000 1.085 211 L CA 1.364 56.217 54.840 0.022 0.000 0.755 211 L CB -0.435 41.638 42.059 0.023 0.000 0.904 211 L HN 0.412 nan 8.230 nan 0.000 0.435 212 G N -0.504 108.303 108.800 0.013 0.000 2.426 212 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.214 212 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.214 212 G C 1.686 176.586 174.900 -0.000 0.000 1.156 212 G CA 0.205 45.306 45.100 0.003 0.000 0.802 212 G HN 0.255 nan 8.290 nan 0.000 0.534 213 K N 0.048 120.449 120.400 0.001 0.000 2.308 213 K HA 0.179 4.499 4.320 -0.001 0.000 0.197 213 K C 1.516 178.121 176.600 0.008 0.000 1.049 213 K CA 0.183 56.471 56.287 0.001 0.000 0.991 213 K CB 0.569 33.070 32.500 0.002 0.000 0.836 213 K HN 0.223 nan 8.250 nan 0.000 0.500 214 G N 0.888 109.695 108.800 0.012 0.000 2.599 214 G HA2 0.163 4.123 3.960 -0.001 0.000 0.264 214 G HA3 0.163 4.123 3.960 -0.001 0.000 0.264 214 G C -0.098 174.813 174.900 0.018 0.000 1.200 214 G CA -0.502 44.607 45.100 0.014 0.000 0.896 214 G HN -0.002 nan 8.290 nan 0.000 0.536 215 S N 0.000 115.710 115.700 0.017 0.000 2.498 215 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 215 S CA 0.000 58.212 58.200 0.020 0.000 1.107 215 S CB 0.000 63.210 63.200 0.017 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517