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 2a81_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVFEENSDEV RVITLDHPNK HNPFSRTLET SVKDALARAN ADDSVRAVVV DATA SEQUENCE YGGAERSFSA GGDFNEVKQL SRSEDIEEWI DRVIDLYQAV LNVNKPTIAA DATA SEQUENCE VDGYAIGMGF QFALMFDQRL MASTANFVMP ELKHGIGCSV GAAILGFTHG DATA SEQUENCE FSTMQEIIYQ CQSLDAPRCV DYRLVNQVVE SSALLDAAIT QAHVMASYPA DATA SEQUENCE SAFINTKRAV NKPFIHLLEQ TRDASKAVHK AAFQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.135 176.300 -0.274 0.000 1.140 1 M CA 0.000 55.181 55.300 -0.198 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 V N 0.356 120.102 119.914 -0.279 0.000 2.851 2 V HA 0.796 4.915 4.120 -0.000 0.000 0.307 2 V C -1.323 174.631 176.094 -0.233 0.000 1.129 2 V CA -0.726 61.406 62.300 -0.280 0.000 0.932 2 V CB 1.489 33.259 31.823 -0.088 0.000 1.024 2 V HN 0.109 nan 8.190 nan 0.000 0.426 3 F N 1.978 121.946 119.950 0.030 0.000 2.385 3 F HA 0.706 5.233 4.527 -0.000 0.000 0.336 3 F C 0.702 176.533 175.800 0.052 0.000 1.100 3 F CA -0.995 57.027 58.000 0.037 0.000 1.116 3 F CB 1.421 40.444 39.000 0.039 0.000 1.166 3 F HN 0.573 nan 8.300 nan 0.000 0.511 4 E N 2.489 122.839 120.200 0.250 0.000 2.182 4 E HA 0.365 4.715 4.350 -0.000 0.000 0.258 4 E C -0.651 176.025 176.600 0.127 0.000 0.879 4 E CA -0.703 55.794 56.400 0.161 0.000 0.754 4 E CB 1.942 31.711 29.700 0.115 0.000 1.162 4 E HN 0.468 nan 8.360 nan 0.000 0.419 5 E N 1.783 122.049 120.200 0.111 0.000 2.404 5 E HA 0.476 4.826 4.350 -0.000 0.000 0.264 5 E C -0.915 175.718 176.600 0.055 0.000 0.946 5 E CA -1.099 55.343 56.400 0.070 0.000 0.806 5 E CB 1.634 31.369 29.700 0.057 0.000 1.334 5 E HN 0.289 nan 8.360 nan 0.000 0.429 6 N N -0.662 118.061 118.700 0.038 0.000 2.310 6 N HA 0.185 4.925 4.740 -0.000 0.000 0.292 6 N C -1.396 174.132 175.510 0.031 0.000 1.049 6 N CA -0.265 52.803 53.050 0.030 0.000 0.849 6 N CB 1.912 40.416 38.487 0.028 0.000 1.532 6 N HN 0.148 nan 8.380 nan 0.000 0.479 7 S N 2.429 118.145 115.700 0.028 0.000 2.790 7 S HA 0.223 4.693 4.470 -0.000 0.000 0.202 7 S C -0.137 174.528 174.600 0.108 0.000 1.383 7 S CA -0.407 57.833 58.200 0.067 0.000 1.026 7 S CB -0.840 62.406 63.200 0.077 0.000 1.253 7 S HN 0.595 nan 8.310 nan 0.000 0.489 8 D N 1.666 122.118 120.400 0.087 0.000 3.685 8 D HA -0.293 4.346 4.640 -0.000 0.000 0.152 8 D C 1.323 177.657 176.300 0.057 0.000 0.966 8 D CA 1.809 55.862 54.000 0.088 0.000 1.085 8 D CB -1.048 39.837 40.800 0.142 0.000 0.521 8 D HN 0.629 nan 8.370 nan 0.000 0.543 9 E N 0.955 121.195 120.200 0.067 0.000 2.472 9 E HA 0.202 4.552 4.350 -0.000 0.000 0.200 9 E C 1.110 177.676 176.600 -0.056 0.000 1.046 9 E CA 1.176 57.581 56.400 0.009 0.000 0.871 9 E CB -0.229 29.481 29.700 0.017 0.000 0.806 9 E HN 0.320 nan 8.360 nan 0.000 0.533 10 V N 1.270 121.115 119.914 -0.115 0.000 2.432 10 V HA 0.477 4.597 4.120 -0.000 0.000 0.275 10 V C 0.154 176.211 176.094 -0.061 0.000 1.043 10 V CA -0.747 61.454 62.300 -0.164 0.000 0.925 10 V CB 1.222 32.836 31.823 -0.348 0.000 0.985 10 V HN 0.492 nan 8.190 nan 0.000 0.466 11 R N 4.495 124.979 120.500 -0.025 0.000 2.312 11 R HA 0.590 4.930 4.340 -0.000 0.000 0.311 11 R C -1.279 175.049 176.300 0.045 0.000 1.004 11 R CA -0.219 55.894 56.100 0.022 0.000 0.902 11 R CB 1.380 31.703 30.300 0.039 0.000 1.073 11 R HN 0.485 nan 8.270 nan 0.000 0.457 12 V N 6.998 126.954 119.914 0.069 0.000 2.378 12 V HA 0.407 4.526 4.120 -0.000 0.000 0.288 12 V C -0.046 176.139 176.094 0.152 0.000 1.016 12 V CA -0.664 61.698 62.300 0.103 0.000 0.840 12 V CB 1.284 33.158 31.823 0.084 0.000 0.994 12 V HN 0.700 nan 8.190 nan 0.000 0.431 13 I N 4.214 124.893 120.570 0.182 0.000 2.312 13 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 13 I C 0.200 176.441 176.117 0.207 0.000 1.008 13 I CA 0.062 61.475 61.300 0.187 0.000 1.226 13 I CB 1.466 39.579 38.000 0.188 0.000 1.371 13 I HN 0.528 nan 8.210 nan 0.000 0.468 14 T N 7.042 121.711 114.554 0.192 0.000 2.756 14 T HA 0.463 4.812 4.350 -0.000 0.000 0.290 14 T C 0.125 174.784 174.700 -0.068 0.000 0.985 14 T CA -0.625 61.573 62.100 0.163 0.000 0.955 14 T CB 0.789 69.866 68.868 0.349 0.000 0.930 14 T HN 0.282 nan 8.240 nan 0.000 0.451 15 L N 3.120 124.263 121.223 -0.133 0.000 2.455 15 L HA 0.290 4.630 4.340 -0.000 0.000 0.272 15 L C 0.373 177.057 176.870 -0.310 0.000 1.174 15 L CA 0.093 54.783 54.840 -0.250 0.000 0.869 15 L CB 0.203 42.070 42.059 -0.321 0.000 1.130 15 L HN 0.703 nan 8.230 nan 0.000 0.474 16 D N 0.628 120.808 120.400 -0.367 0.000 2.849 16 D HA 0.087 4.727 4.640 -0.000 0.000 0.314 16 D C -0.058 176.100 176.300 -0.237 0.000 1.210 16 D CA -0.302 53.468 54.000 -0.383 0.000 0.756 16 D CB 0.259 40.563 40.800 -0.827 0.000 1.222 16 D HN 0.363 nan 8.370 nan 0.000 0.521 17 H N 0.840 119.762 119.070 -0.247 0.000 2.790 17 H HA 0.110 4.666 4.556 -0.000 0.000 0.358 17 H C -1.446 173.803 175.328 -0.132 0.000 1.103 17 H CA -1.011 54.929 56.048 -0.181 0.000 1.426 17 H CB 1.558 31.208 29.762 -0.187 0.000 1.424 17 H HN 0.112 nan 8.280 nan 0.000 0.599 18 P HA -0.190 nan 4.420 nan 0.000 0.217 18 P C 0.412 177.714 177.300 0.004 0.000 1.151 18 P CA 1.224 64.223 63.100 -0.169 0.000 0.849 18 P CB 0.094 31.647 31.700 -0.245 0.000 0.787 19 N N 0.059 118.900 118.700 0.236 0.000 2.497 19 N HA -0.015 4.725 4.740 -0.000 0.000 0.271 19 N C 1.301 176.836 175.510 0.042 0.000 1.142 19 N CA -0.083 53.076 53.050 0.181 0.000 0.965 19 N CB 0.749 39.378 38.487 0.237 0.000 1.077 19 N HN 0.079 nan 8.380 nan 0.000 0.462 20 K N 3.278 123.634 120.400 -0.073 0.000 2.211 20 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 20 K C 0.448 176.873 176.600 -0.292 0.000 1.047 20 K CA 1.265 57.422 56.287 -0.215 0.000 0.935 20 K CB -0.124 32.187 32.500 -0.317 0.000 0.728 20 K HN 0.606 nan 8.250 nan 0.000 0.452 21 H N 1.387 120.428 119.070 -0.048 0.000 2.524 21 H HA 0.137 4.692 4.556 -0.000 0.000 0.280 21 H C -0.165 175.065 175.328 -0.163 0.000 1.018 21 H CA -0.107 55.901 56.048 -0.067 0.000 1.165 21 H CB -0.035 29.705 29.762 -0.035 0.000 1.411 21 H HN 0.263 nan 8.280 nan 0.000 0.569 22 N N 1.294 119.905 118.700 -0.147 0.000 2.686 22 N HA -0.121 4.619 4.740 -0.000 0.000 0.261 22 N C -2.631 172.586 175.510 -0.488 0.000 1.001 22 N CA 0.290 53.146 53.050 -0.324 0.000 0.764 22 N CB -0.575 37.686 38.487 -0.376 0.000 0.898 22 N HN 0.395 nan 8.380 nan 0.000 0.544 23 P HA 0.078 nan 4.420 nan 0.000 0.275 23 P C 0.037 177.056 177.300 -0.469 0.000 1.227 23 P CA -0.182 62.678 63.100 -0.401 0.000 0.781 23 P CB 0.277 31.777 31.700 -0.333 0.000 0.906 24 F N 1.785 121.637 119.950 -0.163 0.000 2.600 24 F HA 0.068 4.595 4.527 -0.000 0.000 0.345 24 F C 1.626 177.397 175.800 -0.049 0.000 1.271 24 F CA 0.453 58.378 58.000 -0.126 0.000 1.138 24 F CB -0.573 38.359 39.000 -0.114 0.000 1.449 24 F HN 0.215 nan 8.300 nan 0.000 0.645 25 S N 2.875 118.635 115.700 0.100 0.000 2.632 25 S HA 0.261 4.731 4.470 -0.000 0.000 0.267 25 S C 1.633 176.327 174.600 0.158 0.000 1.276 25 S CA -0.825 57.461 58.200 0.144 0.000 0.998 25 S CB 1.165 64.487 63.200 0.203 0.000 0.953 25 S HN 0.732 nan 8.310 nan 0.000 0.547 26 R N 0.337 120.912 120.500 0.124 0.000 2.105 26 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 26 R C 1.675 178.020 176.300 0.074 0.000 1.135 26 R CA 2.079 58.234 56.100 0.092 0.000 0.967 26 R CB -1.330 29.013 30.300 0.072 0.000 0.861 26 R HN 0.818 nan 8.270 nan 0.000 0.442 27 T N 1.673 116.271 114.554 0.074 0.000 2.746 27 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 27 T C 1.668 176.401 174.700 0.055 0.000 1.039 27 T CA 1.195 63.324 62.100 0.048 0.000 1.142 27 T CB -0.213 68.671 68.868 0.027 0.000 0.866 27 T HN 0.171 nan 8.240 nan 0.000 0.444 28 L N 1.364 122.645 121.223 0.095 0.000 2.056 28 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 28 L C 2.266 179.214 176.870 0.130 0.000 1.078 28 L CA 1.697 56.583 54.840 0.077 0.000 0.749 28 L CB -0.744 41.334 42.059 0.031 0.000 0.901 28 L HN 0.234 nan 8.230 nan 0.000 0.433 29 E N -0.894 119.417 120.200 0.185 0.000 2.048 29 E HA -0.274 4.076 4.350 -0.000 0.000 0.202 29 E C 1.916 178.545 176.600 0.049 0.000 1.021 29 E CA 2.356 58.814 56.400 0.097 0.000 0.825 29 E CB -0.497 29.199 29.700 -0.007 0.000 0.756 29 E HN 0.545 nan 8.360 nan 0.000 0.454 30 T N 0.829 115.403 114.554 0.034 0.000 2.597 30 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 30 T C 2.158 176.874 174.700 0.027 0.000 1.053 30 T CA 1.770 63.882 62.100 0.020 0.000 1.165 30 T CB -0.462 68.416 68.868 0.016 0.000 0.863 30 T HN 0.097 nan 8.240 nan 0.000 0.427 31 S N 0.964 116.681 115.700 0.028 0.000 2.359 31 S HA -0.109 4.360 4.470 -0.000 0.000 0.224 31 S C 2.359 176.985 174.600 0.044 0.000 1.035 31 S CA 1.155 59.368 58.200 0.021 0.000 1.018 31 S CB -0.744 62.452 63.200 -0.007 0.000 0.876 31 S HN 0.301 nan 8.310 nan 0.000 0.448 32 V N 2.264 122.220 119.914 0.069 0.000 2.343 32 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 32 V C 2.355 178.522 176.094 0.121 0.000 1.051 32 V CA 1.626 63.999 62.300 0.122 0.000 1.036 32 V CB -0.587 31.346 31.823 0.184 0.000 0.654 32 V HN 0.446 nan 8.190 nan 0.000 0.451 33 K N -0.247 120.201 120.400 0.079 0.000 2.025 33 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 33 K C 1.930 178.557 176.600 0.045 0.000 1.049 33 K CA 1.678 57.997 56.287 0.053 0.000 0.933 33 K CB -0.362 32.147 32.500 0.015 0.000 0.714 33 K HN 0.435 nan 8.250 nan 0.000 0.438 34 D N 0.838 121.262 120.400 0.039 0.000 2.117 34 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 34 D C 1.825 178.151 176.300 0.044 0.000 0.987 34 D CA 1.257 55.277 54.000 0.034 0.000 0.829 34 D CB -0.194 40.623 40.800 0.027 0.000 0.961 34 D HN 0.199 nan 8.370 nan 0.000 0.460 35 A N 0.476 123.331 122.820 0.058 0.000 1.930 35 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 35 A C 2.053 179.682 177.584 0.076 0.000 1.175 35 A CA 0.828 52.907 52.037 0.070 0.000 0.627 35 A CB -0.504 18.547 19.000 0.085 0.000 0.815 35 A HN 0.119 nan 8.150 nan 0.000 0.443 36 L N -0.357 120.916 121.223 0.084 0.000 2.046 36 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 36 L C 2.968 179.865 176.870 0.046 0.000 1.077 36 L CA 1.780 56.663 54.840 0.073 0.000 0.747 36 L CB -1.351 40.752 42.059 0.073 0.000 0.896 36 L HN 0.412 nan 8.230 nan 0.000 0.432 37 A N -0.618 122.225 122.820 0.038 0.000 1.865 37 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 37 A C 2.479 180.081 177.584 0.029 0.000 1.191 37 A CA 1.698 53.751 52.037 0.027 0.000 0.623 37 A CB -0.490 18.523 19.000 0.021 0.000 0.826 37 A HN 0.341 nan 8.150 nan 0.000 0.444 38 R N -0.687 119.833 120.500 0.034 0.000 2.091 38 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 38 R C 2.491 178.812 176.300 0.035 0.000 1.136 38 R CA 1.317 57.437 56.100 0.033 0.000 0.959 38 R CB -0.507 29.816 30.300 0.037 0.000 0.856 38 R HN 0.536 nan 8.270 nan 0.000 0.437 39 A N 1.182 124.027 122.820 0.042 0.000 1.902 39 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 39 A C 1.903 179.507 177.584 0.033 0.000 1.181 39 A CA 1.800 53.862 52.037 0.042 0.000 0.623 39 A CB -0.581 18.452 19.000 0.055 0.000 0.818 39 A HN 0.296 nan 8.150 nan 0.000 0.443 40 N N 0.077 118.796 118.700 0.033 0.000 2.188 40 N HA -0.015 4.725 4.740 -0.000 0.000 0.184 40 N C 1.597 177.123 175.510 0.026 0.000 1.018 40 N CA 1.625 54.693 53.050 0.029 0.000 0.858 40 N CB -0.324 38.178 38.487 0.025 0.000 0.989 40 N HN 0.335 nan 8.380 nan 0.000 0.426 41 A N -0.841 121.994 122.820 0.024 0.000 2.119 41 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 41 A C 0.604 178.200 177.584 0.021 0.000 1.152 41 A CA 0.383 52.433 52.037 0.022 0.000 0.708 41 A CB -0.243 18.769 19.000 0.020 0.000 0.805 41 A HN 0.321 nan 8.150 nan 0.000 0.460 42 D N 0.098 120.511 120.400 0.023 0.000 2.316 42 D HA 0.215 4.854 4.640 -0.000 0.000 0.245 42 D C -0.129 176.182 176.300 0.019 0.000 1.171 42 D CA -0.343 53.670 54.000 0.021 0.000 0.856 42 D CB 0.769 41.583 40.800 0.023 0.000 1.090 42 D HN 0.070 nan 8.370 nan 0.000 0.476 43 D N 1.395 121.805 120.400 0.017 0.000 2.224 43 D HA -0.151 4.489 4.640 -0.000 0.000 0.205 43 D C 1.911 178.219 176.300 0.013 0.000 0.965 43 D CA 0.775 54.785 54.000 0.016 0.000 0.852 43 D CB -0.005 40.805 40.800 0.016 0.000 0.947 43 D HN 0.494 nan 8.370 nan 0.000 0.494 44 S N -0.158 115.550 115.700 0.014 0.000 2.442 44 S HA -0.071 4.399 4.470 -0.000 0.000 0.236 44 S C 1.061 175.666 174.600 0.008 0.000 1.007 44 S CA 0.138 58.346 58.200 0.013 0.000 0.965 44 S CB -0.286 62.923 63.200 0.015 0.000 0.773 44 S HN -0.044 nan 8.310 nan 0.000 0.504 45 V N 2.089 122.008 119.914 0.008 0.000 2.498 45 V HA 0.406 4.525 4.120 -0.000 0.000 0.279 45 V C 1.145 177.232 176.094 -0.012 0.000 1.048 45 V CA -0.365 61.934 62.300 -0.001 0.000 0.967 45 V CB 1.166 32.995 31.823 0.009 0.000 0.988 45 V HN 0.366 nan 8.190 nan 0.000 0.473 46 R N 2.079 122.558 120.500 -0.035 0.000 2.487 46 R HA 0.603 4.943 4.340 -0.000 0.000 0.272 46 R C 0.091 176.328 176.300 -0.105 0.000 0.928 46 R CA 0.436 56.500 56.100 -0.060 0.000 1.077 46 R CB 1.251 31.515 30.300 -0.061 0.000 1.265 46 R HN 0.813 nan 8.270 nan 0.000 0.537 47 A N 0.144 122.907 122.820 -0.094 0.000 2.605 47 A HA 0.570 4.890 4.320 -0.000 0.000 0.294 47 A C -1.534 176.021 177.584 -0.048 0.000 1.062 47 A CA -0.519 51.457 52.037 -0.102 0.000 0.682 47 A CB 1.723 20.620 19.000 -0.172 0.000 1.278 47 A HN -0.066 nan 8.150 nan 0.000 0.410 48 V N 0.877 120.795 119.914 0.008 0.000 2.588 48 V HA 0.637 4.757 4.120 -0.000 0.000 0.304 48 V C -0.634 175.535 176.094 0.125 0.000 1.042 48 V CA -0.628 61.715 62.300 0.072 0.000 0.877 48 V CB 1.715 33.606 31.823 0.114 0.000 0.996 48 V HN 0.806 nan 8.190 nan 0.000 0.425 49 V N 4.929 124.915 119.914 0.121 0.000 2.448 49 V HA 0.540 4.660 4.120 -0.000 0.000 0.295 49 V C -0.285 175.943 176.094 0.222 0.000 1.025 49 V CA -0.621 61.763 62.300 0.140 0.000 0.859 49 V CB 1.977 33.832 31.823 0.053 0.000 0.988 49 V HN 0.610 nan 8.190 nan 0.000 0.431 50 V N 5.311 125.395 119.914 0.283 0.000 2.435 50 V HA 0.558 4.678 4.120 -0.000 0.000 0.290 50 V C -1.055 175.304 176.094 0.441 0.000 1.030 50 V CA -0.602 61.919 62.300 0.368 0.000 0.881 50 V CB 1.646 33.788 31.823 0.532 0.000 0.983 50 V HN 0.781 nan 8.190 nan 0.000 0.445 51 Y N 2.436 122.874 120.300 0.231 0.000 2.470 51 Y HA 0.611 5.161 4.550 -0.000 0.000 0.341 51 Y C 0.874 176.859 175.900 0.142 0.000 1.021 51 Y CA -0.524 57.710 58.100 0.224 0.000 1.025 51 Y CB 2.306 40.851 38.460 0.141 0.000 1.266 51 Y HN 0.575 nan 8.280 nan 0.000 0.448 52 G N 2.033 110.647 108.800 -0.310 0.000 2.448 52 G HA2 0.363 4.323 3.960 -0.000 0.000 0.218 52 G HA3 0.363 4.323 3.960 -0.000 0.000 0.218 52 G C 0.501 175.067 174.900 -0.557 0.000 1.135 52 G CA 0.591 45.459 45.100 -0.388 0.000 0.784 52 G HN 1.662 nan 8.290 nan 0.000 0.543 53 G N -1.679 106.411 108.800 -1.182 0.000 2.539 53 G HA2 0.460 4.420 3.960 -0.000 0.000 0.686 53 G HA3 0.460 4.420 3.960 -0.000 0.000 0.686 53 G C -0.166 174.473 174.900 -0.435 0.000 1.258 53 G CA -0.371 44.348 45.100 -0.635 0.000 0.846 53 G HN 1.251 nan 8.290 nan 0.000 0.647 54 A N 0.726 123.548 122.820 0.004 0.000 2.520 54 A HA 0.570 4.890 4.320 -0.000 0.000 0.245 54 A C 1.316 178.900 177.584 -0.001 0.000 1.072 54 A CA 1.425 53.520 52.037 0.097 0.000 0.761 54 A CB -0.342 18.740 19.000 0.137 0.000 1.004 54 A HN 1.832 nan 8.150 nan 0.000 0.499 55 E N 0.077 120.275 120.200 -0.003 0.000 2.586 55 E HA -0.224 4.125 4.350 -0.000 0.000 0.259 55 E C -0.240 176.307 176.600 -0.087 0.000 1.107 55 E CA 1.124 57.505 56.400 -0.033 0.000 0.754 55 E CB -1.386 28.301 29.700 -0.020 0.000 1.335 55 E HN 0.761 nan 8.360 nan 0.000 0.411 56 R N -0.127 120.300 120.500 -0.121 0.000 2.744 56 R HA 0.469 4.809 4.340 -0.000 0.000 0.279 56 R C -0.564 175.654 176.300 -0.136 0.000 0.977 56 R CA -0.708 55.289 56.100 -0.171 0.000 0.906 56 R CB 1.861 32.046 30.300 -0.192 0.000 1.197 56 R HN -0.107 nan 8.270 nan 0.000 0.463 57 S N 1.686 117.333 115.700 -0.088 0.000 2.584 57 S HA 0.083 4.552 4.470 -0.000 0.000 0.273 57 S C 0.625 175.228 174.600 0.005 0.000 1.311 57 S CA -0.542 57.683 58.200 0.042 0.000 1.034 57 S CB 0.463 63.822 63.200 0.265 0.000 0.939 57 S HN 0.520 nan 8.310 nan 0.000 0.513 58 F N 2.833 122.719 119.950 -0.107 0.000 2.065 58 F HA -0.089 4.438 4.527 0.000 0.000 0.298 58 F C 1.216 176.962 175.800 -0.090 0.000 1.112 58 F CA 1.815 59.756 58.000 -0.098 0.000 1.212 58 F CB -0.006 38.945 39.000 -0.081 0.000 0.975 58 F HN 0.568 nan 8.300 nan 0.000 0.476 59 S N -1.805 113.885 115.700 -0.016 0.000 2.602 59 S HA 0.516 4.986 4.470 -0.000 0.000 0.301 59 S C -0.489 174.148 174.600 0.061 0.000 1.091 59 S CA -0.431 57.684 58.200 -0.141 0.000 0.895 59 S CB 0.515 63.512 63.200 -0.339 0.000 1.090 59 S HN 0.541 nan 8.310 nan 0.000 0.449 60 A N 3.172 126.016 122.820 0.040 0.000 2.543 60 A HA 0.649 4.969 4.320 -0.000 0.000 0.258 60 A C 1.495 179.143 177.584 0.106 0.000 1.391 60 A CA 0.705 52.781 52.037 0.064 0.000 1.066 60 A CB -1.639 17.344 19.000 -0.028 0.000 0.972 60 A HN 2.425 nan 8.150 nan 0.000 0.560 61 G N -0.930 107.982 108.800 0.187 0.000 2.632 61 G HA2 0.202 4.162 3.960 -0.000 0.000 0.224 61 G HA3 0.202 4.162 3.960 -0.000 0.000 0.224 61 G C 0.557 175.628 174.900 0.286 0.000 1.341 61 G CA -0.271 45.000 45.100 0.285 0.000 0.880 61 G HN 1.497 nan 8.290 nan 0.000 0.566 62 G N -0.837 108.152 108.800 0.315 0.000 2.651 62 G HA2 0.448 4.408 3.960 -0.000 0.000 0.260 62 G HA3 0.448 4.408 3.960 -0.000 0.000 0.260 62 G C -0.302 174.727 174.900 0.215 0.000 1.216 62 G CA 0.763 46.049 45.100 0.309 0.000 0.913 62 G HN 0.827 nan 8.290 nan 0.000 0.535 63 D N -0.388 120.116 120.400 0.173 0.000 2.336 63 D HA 0.089 4.729 4.640 -0.000 0.000 0.249 63 D C 0.952 177.330 176.300 0.129 0.000 1.213 63 D CA -0.585 53.485 54.000 0.116 0.000 0.870 63 D CB 0.460 41.309 40.800 0.081 0.000 1.076 63 D HN 0.123 nan 8.370 nan 0.000 0.483 64 F N 3.691 123.642 119.950 0.003 0.000 2.236 64 F HA -0.243 4.284 4.527 -0.000 0.000 0.302 64 F C 1.748 177.521 175.800 -0.044 0.000 1.073 64 F CA 1.172 59.160 58.000 -0.020 0.000 1.336 64 F CB 0.113 39.097 39.000 -0.026 0.000 1.040 64 F HN 0.421 nan 8.300 nan 0.000 0.507 65 N N 0.481 119.252 118.700 0.118 0.000 2.142 65 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 65 N C 2.153 177.632 175.510 -0.052 0.000 1.023 65 N CA 1.677 54.748 53.050 0.037 0.000 0.852 65 N CB -1.014 37.507 38.487 0.057 0.000 0.998 65 N HN 0.520 nan 8.380 nan 0.000 0.424 66 E N 1.795 121.956 120.200 -0.065 0.000 2.007 66 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 66 E C 2.453 178.880 176.600 -0.289 0.000 0.999 66 E CA 1.666 57.976 56.400 -0.150 0.000 0.811 66 E CB -1.392 28.236 29.700 -0.121 0.000 0.762 66 E HN 0.224 nan 8.360 nan 0.000 0.450 67 V N 1.512 121.211 119.914 -0.358 0.000 2.219 67 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 67 V C 2.846 178.665 176.094 -0.458 0.000 1.053 67 V CA 4.848 66.858 62.300 -0.483 0.000 1.009 67 V CB -1.743 29.822 31.823 -0.430 0.000 0.636 67 V HN 0.721 nan 8.190 nan 0.000 0.445 68 K N -0.874 119.192 120.400 -0.557 0.000 2.211 68 K HA -0.127 4.192 4.320 -0.000 0.000 0.204 68 K C 2.043 178.491 176.600 -0.252 0.000 1.047 68 K CA 1.939 57.949 56.287 -0.462 0.000 0.935 68 K CB -0.928 31.322 32.500 -0.416 0.000 0.728 68 K HN 0.762 nan 8.250 nan 0.000 0.452 69 Q N -0.079 119.605 119.800 -0.193 0.000 2.239 69 Q HA 0.364 4.704 4.340 -0.000 0.000 0.219 69 Q C -0.309 175.630 176.000 -0.101 0.000 0.901 69 Q CA -0.202 55.530 55.803 -0.118 0.000 0.949 69 Q CB -0.972 27.714 28.738 -0.087 0.000 1.038 69 Q HN 0.620 nan 8.270 nan 0.000 0.458 70 L N 0.298 121.469 121.223 -0.087 0.000 2.276 70 L HA 0.632 4.971 4.340 -0.000 0.000 0.286 70 L C 1.021 177.944 176.870 0.088 0.000 1.024 70 L CA 0.367 55.201 54.840 -0.009 0.000 0.826 70 L CB 1.474 43.530 42.059 -0.006 0.000 1.211 70 L HN 0.354 nan 8.230 nan 0.000 0.422 71 S N 1.824 117.546 115.700 0.036 0.000 3.249 71 S HA 0.128 4.597 4.470 -0.000 0.000 0.237 71 S C 0.986 175.605 174.600 0.031 0.000 1.007 71 S CA -0.206 58.022 58.200 0.047 0.000 0.811 71 S CB 0.326 63.537 63.200 0.018 0.000 0.832 71 S HN 0.304 nan 8.310 nan 0.000 0.573 72 R N 2.295 122.801 120.500 0.010 0.000 2.619 72 R HA 0.215 4.555 4.340 -0.000 0.000 0.268 72 R C 1.438 177.738 176.300 0.000 0.000 0.990 72 R CA 0.531 56.634 56.100 0.004 0.000 1.092 72 R CB 0.242 30.541 30.300 -0.002 0.000 0.935 72 R HN 0.638 nan 8.270 nan 0.000 0.415 73 S N 1.525 117.226 115.700 0.002 0.000 2.371 73 S HA -0.155 4.314 4.470 -0.000 0.000 0.224 73 S C 2.656 177.253 174.600 -0.005 0.000 1.029 73 S CA 1.216 59.415 58.200 -0.003 0.000 0.978 73 S CB -0.399 62.802 63.200 0.002 0.000 0.833 73 S HN 0.876 nan 8.310 nan 0.000 0.466 74 E N 2.415 122.614 120.200 -0.002 0.000 2.086 74 E HA -0.298 4.052 4.350 -0.000 0.000 0.200 74 E C 1.563 178.165 176.600 0.002 0.000 1.012 74 E CA 1.867 58.266 56.400 -0.001 0.000 0.812 74 E CB -1.178 nan 29.700 nan 0.000 0.743 74 E HN 0.558 nan 8.360 nan 0.000 0.453 75 D N -0.307 120.092 120.400 -0.001 0.000 2.144 75 D HA -0.007 4.633 4.640 -0.000 0.000 0.200 75 D C 2.101 178.411 176.300 0.016 0.000 0.978 75 D CA 1.112 55.113 54.000 0.000 0.000 0.833 75 D CB -0.110 40.679 40.800 -0.020 0.000 0.961 75 D HN 0.561 nan 8.370 nan 0.000 0.470 76 I N 1.223 121.788 120.570 -0.008 0.000 2.277 76 I HA -0.170 3.999 4.170 -0.000 0.000 0.243 76 I C 2.910 179.064 176.117 0.061 0.000 1.094 76 I CA 1.258 62.556 61.300 -0.004 0.000 1.393 76 I CB -0.511 37.408 38.000 -0.135 0.000 1.078 76 I HN -0.034 nan 8.210 nan 0.000 0.417 77 E N 1.851 122.059 120.200 0.013 0.000 2.065 77 E HA -0.354 3.996 4.350 -0.000 0.000 0.201 77 E C 1.888 178.487 176.600 -0.002 0.000 1.016 77 E CA 2.061 58.459 56.400 -0.002 0.000 0.818 77 E CB -1.141 28.554 29.700 -0.008 0.000 0.749 77 E HN 0.788 nan 8.360 nan 0.000 0.453 78 E N -1.144 119.068 120.200 0.020 0.000 2.204 78 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 78 E C 1.935 178.556 176.600 0.036 0.000 0.989 78 E CA 1.208 57.615 56.400 0.012 0.000 0.824 78 E CB -0.577 29.133 29.700 0.017 0.000 0.756 78 E HN 0.711 nan 8.360 nan 0.000 0.477 79 W N 1.300 122.525 121.300 -0.124 0.000 2.358 79 W HA -0.096 4.564 4.660 -0.000 0.000 0.303 79 W C 1.592 178.002 176.519 -0.182 0.000 1.208 79 W CA 1.346 58.604 57.345 -0.145 0.000 1.274 79 W CB -0.169 29.197 29.460 -0.156 0.000 1.138 79 W HN 0.046 nan 8.180 nan 0.000 0.515 80 I N 1.022 121.386 120.570 -0.342 0.000 2.226 80 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 80 I C 1.972 177.858 176.117 -0.384 0.000 1.100 80 I CA 1.810 62.794 61.300 -0.527 0.000 1.374 80 I CB -1.646 36.161 38.000 -0.320 0.000 1.057 80 I HN -0.002 nan 8.210 nan 0.000 0.413 81 D N 0.709 120.969 120.400 -0.233 0.000 2.104 81 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 81 D C 2.348 178.506 176.300 -0.236 0.000 0.994 81 D CA 1.097 54.984 54.000 -0.189 0.000 0.830 81 D CB -0.224 40.507 40.800 -0.115 0.000 0.959 81 D HN 0.322 nan 8.370 nan 0.000 0.452 82 R N 0.399 120.754 120.500 -0.242 0.000 2.094 82 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 82 R C 2.470 178.529 176.300 -0.402 0.000 1.137 82 R CA 0.958 56.907 56.100 -0.252 0.000 0.943 82 R CB -0.747 29.449 30.300 -0.173 0.000 0.850 82 R HN 0.110 nan 8.270 nan 0.000 0.433 83 V N 1.772 121.338 119.914 -0.580 0.000 2.252 83 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 83 V C 2.427 177.979 176.094 -0.904 0.000 1.056 83 V CA 1.749 63.566 62.300 -0.805 0.000 1.022 83 V CB -0.457 30.832 31.823 -0.889 0.000 0.641 83 V HN 0.274 nan 8.190 nan 0.000 0.445 84 I N 0.182 120.415 120.570 -0.563 0.000 2.179 84 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 84 I C 2.348 178.293 176.117 -0.287 0.000 1.088 84 I CA 1.706 62.797 61.300 -0.348 0.000 1.357 84 I CB -1.483 36.406 38.000 -0.185 0.000 1.051 84 I HN 0.343 nan 8.210 nan 0.000 0.409 85 D N 1.089 121.334 120.400 -0.259 0.000 2.149 85 D HA -0.220 4.419 4.640 -0.000 0.000 0.194 85 D C 2.339 178.530 176.300 -0.181 0.000 1.001 85 D CA 0.948 54.838 54.000 -0.184 0.000 0.849 85 D CB -0.416 40.288 40.800 -0.160 0.000 0.939 85 D HN 0.260 nan 8.370 nan 0.000 0.449 86 L N -0.216 120.836 121.223 -0.284 0.000 1.994 86 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 86 L C 2.289 179.132 176.870 -0.047 0.000 1.071 86 L CA 1.520 56.227 54.840 -0.221 0.000 0.745 86 L CB -0.301 41.490 42.059 -0.446 0.000 0.892 86 L HN 0.082 nan 8.230 nan 0.000 0.431 87 Y N 0.235 120.476 120.300 -0.099 0.000 2.181 87 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 87 Y C 2.868 178.631 175.900 -0.227 0.000 1.146 87 Y CA 0.678 58.692 58.100 -0.143 0.000 1.164 87 Y CB -1.020 37.334 38.460 -0.177 0.000 0.982 87 Y HN 0.317 nan 8.280 nan 0.000 0.515 88 Q N -0.113 119.655 119.800 -0.054 0.000 2.084 88 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 88 Q C 2.617 178.557 176.000 -0.099 0.000 0.978 88 Q CA 1.397 57.134 55.803 -0.109 0.000 0.844 88 Q CB -0.843 27.840 28.738 -0.092 0.000 0.898 88 Q HN 0.497 nan 8.270 nan 0.000 0.426 89 A N 0.759 123.538 122.820 -0.069 0.000 1.958 89 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 89 A C 2.451 179.990 177.584 -0.075 0.000 1.178 89 A CA 1.908 53.917 52.037 -0.048 0.000 0.642 89 A CB -0.710 18.283 19.000 -0.012 0.000 0.816 89 A HN 0.224 nan 8.150 nan 0.000 0.453 90 V N -0.253 119.583 119.914 -0.131 0.000 2.323 90 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 90 V C 2.478 178.412 176.094 -0.267 0.000 1.041 90 V CA 1.716 63.842 62.300 -0.290 0.000 1.025 90 V CB -0.759 30.718 31.823 -0.576 0.000 0.656 90 V HN 0.568 nan 8.190 nan 0.000 0.451 91 L N 0.565 121.638 121.223 -0.250 0.000 2.191 91 L HA -0.136 4.203 4.340 -0.000 0.000 0.212 91 L C 1.919 178.717 176.870 -0.120 0.000 1.103 91 L CA 1.218 55.930 54.840 -0.214 0.000 0.769 91 L CB -0.551 41.339 42.059 -0.281 0.000 0.908 91 L HN 0.431 nan 8.230 nan 0.000 0.438 92 N N -0.561 118.081 118.700 -0.096 0.000 2.336 92 N HA 0.046 4.785 4.740 -0.000 0.000 0.189 92 N C 0.050 175.543 175.510 -0.028 0.000 1.113 92 N CA 0.145 53.165 53.050 -0.051 0.000 0.858 92 N CB 0.663 39.125 38.487 -0.041 0.000 0.970 92 N HN 0.049 nan 8.380 nan 0.000 0.471 93 V N 2.234 122.125 119.914 -0.038 0.000 2.415 93 V HA 0.051 4.171 4.120 -0.000 0.000 0.267 93 V C 1.580 177.698 176.094 0.040 0.000 1.042 93 V CA 0.204 62.502 62.300 -0.003 0.000 1.000 93 V CB 0.001 31.812 31.823 -0.019 0.000 1.015 93 V HN 0.375 nan 8.190 nan 0.000 0.478 94 N N 4.989 123.725 118.700 0.060 0.000 2.521 94 N HA 0.002 4.742 4.740 -0.000 0.000 0.188 94 N C 0.629 176.254 175.510 0.192 0.000 1.146 94 N CA 0.502 53.614 53.050 0.105 0.000 0.893 94 N CB -0.047 38.487 38.487 0.079 0.000 0.975 94 N HN 0.744 nan 8.380 nan 0.000 0.451 95 K N -0.078 120.415 120.400 0.154 0.000 2.258 95 K HA 0.473 4.793 4.320 -0.000 0.000 0.236 95 K C -2.886 173.805 176.600 0.152 0.000 1.008 95 K CA -2.109 54.248 56.287 0.116 0.000 0.869 95 K CB 1.428 33.939 32.500 0.018 0.000 1.171 95 K HN -0.063 nan 8.250 nan 0.000 0.447 96 P HA -0.015 nan 4.420 nan 0.000 0.268 96 P C -0.926 176.426 177.300 0.087 0.000 1.205 96 P CA 0.010 63.120 63.100 0.018 0.000 0.771 96 P CB 0.400 31.941 31.700 -0.265 0.000 0.858 97 T N 0.730 115.389 114.554 0.175 0.000 2.890 97 T HA 0.615 4.965 4.350 -0.000 0.000 0.295 97 T C -0.440 174.481 174.700 0.368 0.000 0.993 97 T CA -0.717 61.536 62.100 0.256 0.000 0.979 97 T CB 0.364 69.331 68.868 0.164 0.000 0.967 97 T HN 0.043 nan 8.240 nan 0.000 0.441 98 I N 2.375 123.124 120.570 0.299 0.000 2.412 98 I HA 0.678 4.848 4.170 -0.000 0.000 0.296 98 I C 0.298 176.403 176.117 -0.019 0.000 0.987 98 I CA -1.299 60.092 61.300 0.151 0.000 1.180 98 I CB 1.354 39.386 38.000 0.053 0.000 1.340 98 I HN 0.952 nan 8.210 nan 0.000 0.455 99 A N 4.932 127.576 122.820 -0.293 0.000 2.273 99 A HA 0.776 5.095 4.320 -0.000 0.000 0.315 99 A C -0.008 177.383 177.584 -0.321 0.000 1.256 99 A CA -0.587 51.088 52.037 -0.604 0.000 0.851 99 A CB 0.835 19.160 19.000 -1.125 0.000 1.172 99 A HN 0.819 nan 8.150 nan 0.000 0.508 100 A N 3.043 125.800 122.820 -0.106 0.000 2.366 100 A HA 0.562 4.882 4.320 -0.000 0.000 0.322 100 A C -0.343 177.260 177.584 0.032 0.000 1.397 100 A CA -0.287 51.752 52.037 0.004 0.000 0.984 100 A CB -0.093 18.957 19.000 0.083 0.000 1.149 100 A HN 0.888 nan 8.150 nan 0.000 0.540 101 V N 3.982 123.783 119.914 -0.187 0.000 2.350 101 V HA 0.330 4.450 4.120 -0.000 0.000 0.276 101 V C -0.266 175.785 176.094 -0.072 0.000 1.028 101 V CA -0.396 61.727 62.300 -0.295 0.000 0.860 101 V CB 1.108 32.614 31.823 -0.527 0.000 0.990 101 V HN 0.891 nan 8.190 nan 0.000 0.453 102 D N 2.309 122.716 120.400 0.013 0.000 2.493 102 D HA 0.682 5.322 4.640 -0.000 0.000 0.239 102 D C 0.590 176.856 176.300 -0.057 0.000 1.049 102 D CA 0.966 54.962 54.000 -0.008 0.000 1.008 102 D CB 2.494 43.334 40.800 0.067 0.000 1.398 102 D HN 0.734 nan 8.370 nan 0.000 0.513 103 G N 0.261 108.994 108.800 -0.111 0.000 2.556 103 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.283 103 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.283 103 G C -0.675 174.055 174.900 -0.284 0.000 1.177 103 G CA 0.308 45.311 45.100 -0.162 0.000 0.978 103 G HN 0.443 nan 8.290 nan 0.000 0.554 104 Y N 1.266 121.571 120.300 0.009 0.000 2.377 104 Y HA 0.634 5.184 4.550 0.000 0.000 0.339 104 Y C 0.746 176.602 175.900 -0.073 0.000 1.011 104 Y CA -0.004 58.069 58.100 -0.045 0.000 1.093 104 Y CB 2.222 40.678 38.460 -0.006 0.000 1.201 104 Y HN 0.983 nan 8.280 nan 0.000 0.455 105 A N 5.720 128.500 122.820 -0.066 0.000 2.328 105 A HA 0.707 5.027 4.320 -0.000 0.000 0.318 105 A C -0.874 176.753 177.584 0.073 0.000 1.347 105 A CA -0.438 51.550 52.037 -0.080 0.000 0.842 105 A CB -0.364 18.259 19.000 -0.628 0.000 1.148 105 A HN 0.741 nan 8.150 nan 0.000 0.499 106 I N 2.064 122.763 120.570 0.214 0.000 2.493 106 I HA 0.548 4.718 4.170 -0.000 0.000 0.298 106 I C 1.407 177.716 176.117 0.319 0.000 0.998 106 I CA 0.085 61.535 61.300 0.249 0.000 1.137 106 I CB 1.919 39.999 38.000 0.134 0.000 1.310 106 I HN 0.882 nan 8.210 nan 0.000 0.445 107 G N 5.197 114.194 108.800 0.329 0.000 2.752 107 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.349 107 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.349 107 G C 1.064 176.155 174.900 0.319 0.000 1.181 107 G CA 1.151 46.412 45.100 0.269 0.000 0.949 107 G HN 0.639 nan 8.290 nan 0.000 0.562 108 M N 1.341 121.138 119.600 0.328 0.000 2.202 108 M HA -0.026 4.454 4.480 -0.000 0.000 0.262 108 M C 2.630 179.225 176.300 0.491 0.000 1.063 108 M CA 2.657 58.184 55.300 0.378 0.000 1.097 108 M CB -0.542 32.245 32.600 0.311 0.000 1.382 108 M HN 0.574 nan 8.290 nan 0.000 0.413 109 G N -0.468 108.633 108.800 0.502 0.000 2.403 109 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 109 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 109 G C 1.180 176.479 174.900 0.665 0.000 1.154 109 G CA 0.213 45.670 45.100 0.595 0.000 0.784 109 G HN 0.418 nan 8.290 nan 0.000 0.538 110 F N 1.644 121.811 119.950 0.361 0.000 2.069 110 F HA -0.108 4.419 4.527 0.000 0.000 0.298 110 F C 2.897 178.898 175.800 0.335 0.000 1.113 110 F CA 1.805 60.030 58.000 0.376 0.000 1.214 110 F CB -0.641 38.542 39.000 0.305 0.000 0.978 110 F HN 0.227 nan 8.300 nan 0.000 0.474 111 Q N -1.239 118.843 119.800 0.469 0.000 2.046 111 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 111 Q C 2.245 178.276 176.000 0.052 0.000 0.975 111 Q CA 1.894 57.756 55.803 0.098 0.000 0.836 111 Q CB -0.689 27.945 28.738 -0.172 0.000 0.896 111 Q HN 0.455 nan 8.270 nan 0.000 0.428 112 F N 1.410 121.445 119.950 0.142 0.000 2.091 112 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 112 F C 2.121 178.274 175.800 0.589 0.000 1.103 112 F CA 1.559 59.772 58.000 0.355 0.000 1.228 112 F CB -0.461 38.853 39.000 0.524 0.000 0.984 112 F HN 0.029 nan 8.300 nan 0.000 0.477 113 A N 0.407 123.630 122.820 0.671 0.000 1.933 113 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 113 A C 2.218 180.078 177.584 0.460 0.000 1.175 113 A CA 1.723 54.067 52.037 0.512 0.000 0.628 113 A CB -1.253 17.972 19.000 0.376 0.000 0.814 113 A HN 0.498 nan 8.150 nan 0.000 0.444 114 L N -0.591 120.876 121.223 0.407 0.000 2.456 114 L HA -0.128 4.212 4.340 -0.000 0.000 0.224 114 L C 2.103 179.175 176.870 0.337 0.000 1.148 114 L CA 0.331 55.394 54.840 0.371 0.000 0.825 114 L CB -0.381 41.894 42.059 0.360 0.000 0.937 114 L HN 0.340 nan 8.230 nan 0.000 0.450 115 M N -1.129 118.567 119.600 0.160 0.000 2.492 115 M HA 0.059 4.538 4.480 -0.000 0.000 0.262 115 M C 0.541 176.780 176.300 -0.103 0.000 1.090 115 M CA 0.619 55.854 55.300 -0.108 0.000 1.110 115 M CB -0.651 31.722 32.600 -0.379 0.000 1.407 115 M HN -0.052 nan 8.290 nan 0.000 0.470 116 F N 1.149 121.104 119.950 0.008 0.000 2.380 116 F HA 0.108 4.635 4.527 0.000 0.000 0.325 116 F C 1.670 177.527 175.800 0.095 0.000 1.136 116 F CA -0.281 57.739 58.000 0.034 0.000 1.171 116 F CB 0.350 39.368 39.000 0.029 0.000 1.230 116 F HN 0.029 nan 8.300 nan 0.000 0.554 117 D N -0.461 120.109 120.400 0.284 0.000 2.149 117 D HA -0.060 4.579 4.640 -0.000 0.000 0.201 117 D C 0.467 176.893 176.300 0.209 0.000 0.972 117 D CA 1.428 55.566 54.000 0.230 0.000 0.835 117 D CB 0.155 41.107 40.800 0.253 0.000 0.966 117 D HN 0.351 nan 8.370 nan 0.000 0.476 118 Q N -0.399 119.530 119.800 0.214 0.000 2.456 118 Q HA 0.533 4.873 4.340 -0.000 0.000 0.284 118 Q C -0.725 175.333 176.000 0.097 0.000 1.061 118 Q CA -0.518 55.369 55.803 0.140 0.000 0.799 118 Q CB 3.061 31.863 28.738 0.108 0.000 1.445 118 Q HN -0.047 nan 8.270 nan 0.000 0.411 119 R N 1.129 121.658 120.500 0.048 0.000 2.514 119 R HA 0.590 4.930 4.340 -0.000 0.000 0.296 119 R C -0.833 175.459 176.300 -0.014 0.000 1.012 119 R CA -0.349 55.743 56.100 -0.013 0.000 0.897 119 R CB 1.490 31.798 30.300 0.013 0.000 1.184 119 R HN 0.409 nan 8.270 nan 0.000 0.440 120 L N 3.968 125.166 121.223 -0.042 0.000 2.334 120 L HA 0.690 5.030 4.340 -0.000 0.000 0.276 120 L C -0.002 176.851 176.870 -0.029 0.000 1.014 120 L CA -1.047 53.779 54.840 -0.024 0.000 0.815 120 L CB 1.664 43.709 42.059 -0.024 0.000 1.268 120 L HN 0.578 nan 8.230 nan 0.000 0.428 121 M N 1.265 120.868 119.600 0.005 0.000 2.690 121 M HA 0.883 5.363 4.480 -0.000 0.000 0.302 121 M C -0.663 175.644 176.300 0.010 0.000 1.234 121 M CA -0.619 54.691 55.300 0.015 0.000 0.853 121 M CB 2.184 34.846 32.600 0.104 0.000 1.748 121 M HN 0.572 nan 8.290 nan 0.000 0.469 122 A N 1.321 124.143 122.820 0.004 0.000 2.386 122 A HA 0.431 4.751 4.320 -0.000 0.000 0.248 122 A C 1.090 178.674 177.584 -0.001 0.000 1.082 122 A CA -0.013 52.026 52.037 0.003 0.000 0.789 122 A CB 0.130 19.132 19.000 0.002 0.000 1.025 122 A HN 1.093 nan 8.150 nan 0.000 0.490 123 S N 0.506 116.205 115.700 -0.001 0.000 2.419 123 S HA -0.185 4.285 4.470 -0.000 0.000 0.235 123 S C 1.373 175.967 174.600 -0.010 0.000 1.019 123 S CA 1.868 60.067 58.200 -0.001 0.000 0.982 123 S CB -0.930 62.269 63.200 -0.001 0.000 0.789 123 S HN 1.275 nan 8.310 nan 0.000 0.490 124 T N -0.900 113.640 114.554 -0.023 0.000 3.107 124 T HA 0.650 5.000 4.350 -0.000 0.000 0.249 124 T C 0.555 175.201 174.700 -0.090 0.000 1.096 124 T CA 0.063 62.137 62.100 -0.044 0.000 1.012 124 T CB -0.143 68.702 68.868 -0.039 0.000 0.977 124 T HN 0.565 nan 8.240 nan 0.000 0.527 125 A N 1.380 124.149 122.820 -0.085 0.000 2.246 125 A HA 0.756 5.076 4.320 -0.000 0.000 0.291 125 A C -0.251 177.252 177.584 -0.136 0.000 1.103 125 A CA -0.918 51.028 52.037 -0.151 0.000 0.844 125 A CB 0.358 19.286 19.000 -0.121 0.000 1.136 125 A HN 0.510 nan 8.150 nan 0.000 0.500 126 N N -1.429 117.143 118.700 -0.213 0.000 2.287 126 N HA 0.568 5.308 4.740 -0.000 0.000 0.289 126 N C -1.715 173.752 175.510 -0.072 0.000 1.066 126 N CA -0.208 52.806 53.050 -0.060 0.000 0.841 126 N CB 1.464 39.932 38.487 -0.032 0.000 1.599 126 N HN 0.452 nan 8.380 nan 0.000 0.476 127 F N 1.055 120.950 119.950 -0.091 0.000 2.422 127 F HA 0.699 5.225 4.527 -0.001 0.000 0.333 127 F C 0.012 175.814 175.800 0.003 0.000 1.095 127 F CA -0.558 57.295 58.000 -0.244 0.000 1.038 127 F CB 1.292 39.862 39.000 -0.716 0.000 1.156 127 F HN 0.031 nan 8.300 nan 0.000 0.483 128 V N 3.463 123.562 119.914 0.309 0.000 2.932 128 V HA 0.413 4.533 4.120 -0.000 0.000 0.307 128 V C -0.827 175.561 176.094 0.490 0.000 1.147 128 V CA -0.819 61.701 62.300 0.366 0.000 0.951 128 V CB 2.061 34.009 31.823 0.208 0.000 1.031 128 V HN 0.681 nan 8.190 nan 0.000 0.426 129 M N 6.203 125.989 119.600 0.310 0.000 2.389 129 M HA 0.466 4.946 4.480 -0.000 0.000 0.206 129 M C -2.484 173.822 176.300 0.009 0.000 0.976 129 M CA -1.358 54.012 55.300 0.118 0.000 0.648 129 M CB 1.721 34.258 32.600 -0.106 0.000 1.474 129 M HN 0.423 nan 8.290 nan 0.000 0.398 130 P HA 0.250 nan 4.420 nan 0.000 0.259 130 P C 0.160 177.271 177.300 -0.316 0.000 1.530 130 P CA 0.133 63.104 63.100 -0.215 0.000 1.022 130 P CB 0.519 31.985 31.700 -0.389 0.000 1.514 131 E N 0.826 120.963 120.200 -0.105 0.000 2.033 131 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 131 E C 1.970 178.593 176.600 0.039 0.000 1.011 131 E CA 1.480 57.882 56.400 0.004 0.000 0.815 131 E CB -1.168 28.585 29.700 0.089 0.000 0.755 131 E HN 0.256 nan 8.360 nan 0.000 0.451 132 L N 0.453 121.703 121.223 0.045 0.000 2.083 132 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 132 L C 2.490 179.414 176.870 0.090 0.000 1.083 132 L CA 1.228 56.114 54.840 0.077 0.000 0.752 132 L CB -0.488 41.630 42.059 0.099 0.000 0.899 132 L HN 0.123 nan 8.230 nan 0.000 0.433 133 K N -0.070 120.374 120.400 0.075 0.000 2.074 133 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 133 K C 1.868 178.633 176.600 0.275 0.000 1.048 133 K CA 1.715 58.088 56.287 0.143 0.000 0.926 133 K CB -0.112 32.461 32.500 0.121 0.000 0.713 133 K HN 0.531 nan 8.250 nan 0.000 0.444 134 H N -2.349 116.761 119.070 0.068 0.000 2.563 134 H HA 0.108 4.664 4.556 -0.000 0.000 0.264 134 H C 0.897 176.252 175.328 0.046 0.000 0.957 134 H CA 0.076 56.167 56.048 0.072 0.000 1.173 134 H CB 0.785 30.616 29.762 0.115 0.000 1.420 134 H HN 0.557 nan 8.280 nan 0.000 0.551 135 G N 1.283 110.177 108.800 0.156 0.000 2.141 135 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.231 135 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.231 135 G C -0.009 174.923 174.900 0.053 0.000 0.984 135 G CA -0.141 45.002 45.100 0.072 0.000 0.660 135 G HN 0.131 nan 8.290 nan 0.000 0.525 136 I N 1.482 122.119 120.570 0.112 0.000 2.499 136 I HA 0.542 4.711 4.170 -0.000 0.000 0.296 136 I C 1.461 177.685 176.117 0.178 0.000 0.992 136 I CA -0.342 61.068 61.300 0.182 0.000 1.297 136 I CB 0.644 38.798 38.000 0.256 0.000 1.410 136 I HN 0.138 nan 8.210 nan 0.000 0.507 137 G N 3.006 111.905 108.800 0.165 0.000 2.594 137 G HA2 0.217 4.177 3.960 -0.000 0.000 0.243 137 G HA3 0.217 4.177 3.960 -0.000 0.000 0.243 137 G C -0.011 174.904 174.900 0.026 0.000 1.229 137 G CA -0.130 44.878 45.100 -0.152 0.000 0.843 137 G HN 0.783 nan 8.290 nan 0.000 0.578 138 C N 1.255 120.558 119.300 0.005 0.000 3.463 138 C HA 0.375 4.835 4.460 -0.000 0.000 0.283 138 C C 2.058 177.075 174.990 0.046 0.000 2.452 138 C CA -0.011 59.053 59.018 0.077 0.000 1.624 138 C CB -1.202 26.561 27.740 0.038 0.000 3.368 138 C HN 0.849 nan 8.230 nan 0.000 0.407 139 S N -0.285 115.448 115.700 0.056 0.000 2.387 139 S HA -0.092 4.378 4.470 -0.000 0.000 0.226 139 S C 1.587 176.226 174.600 0.065 0.000 1.026 139 S CA 1.579 59.809 58.200 0.050 0.000 0.972 139 S CB -0.394 62.836 63.200 0.050 0.000 0.814 139 S HN 0.421 nan 8.310 nan 0.000 0.477 140 V N 2.508 122.487 119.914 0.107 0.000 2.307 140 V HA -0.019 4.101 4.120 -0.000 0.000 0.245 140 V C 2.920 179.042 176.094 0.048 0.000 1.045 140 V CA 1.809 64.159 62.300 0.083 0.000 1.024 140 V CB -1.726 30.151 31.823 0.090 0.000 0.651 140 V HN 0.619 nan 8.190 nan 0.000 0.449 141 G N -0.139 108.681 108.800 0.033 0.000 2.459 141 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 141 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 141 G C 1.812 176.656 174.900 -0.093 0.000 1.183 141 G CA 1.220 46.289 45.100 -0.052 0.000 0.776 141 G HN 0.604 nan 8.290 nan 0.000 0.552 142 A N 1.298 124.069 122.820 -0.082 0.000 1.892 142 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 142 A C 2.863 180.424 177.584 -0.038 0.000 1.188 142 A CA 2.785 54.758 52.037 -0.106 0.000 0.631 142 A CB -1.023 17.924 19.000 -0.089 0.000 0.822 142 A HN 0.957 nan 8.150 nan 0.000 0.447 143 A N -0.209 122.618 122.820 0.013 0.000 1.865 143 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 143 A C 2.172 179.804 177.584 0.080 0.000 1.191 143 A CA 1.722 53.794 52.037 0.057 0.000 0.623 143 A CB -0.697 18.339 19.000 0.061 0.000 0.826 143 A HN 0.517 nan 8.150 nan 0.000 0.444 144 I N -1.196 119.414 120.570 0.066 0.000 2.113 144 I HA -0.238 3.932 4.170 -0.000 0.000 0.238 144 I C 2.425 178.602 176.117 0.099 0.000 1.070 144 I CA 1.321 62.695 61.300 0.123 0.000 1.332 144 I CB -0.281 37.766 38.000 0.078 0.000 1.044 144 I HN 0.336 nan 8.210 nan 0.000 0.402 145 L N 1.001 122.223 121.223 -0.002 0.000 2.093 145 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 145 L C 2.359 179.232 176.870 0.004 0.000 1.085 145 L CA 2.013 56.826 54.840 -0.044 0.000 0.755 145 L CB -1.307 40.613 42.059 -0.230 0.000 0.904 145 L HN 0.226 nan 8.230 nan 0.000 0.435 146 G N -1.270 107.530 108.800 0.001 0.000 2.440 146 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.218 146 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.218 146 G C 1.609 176.550 174.900 0.069 0.000 1.154 146 G CA 0.989 46.116 45.100 0.045 0.000 0.767 146 G HN 0.461 nan 8.290 nan 0.000 0.552 147 F N 2.375 122.273 119.950 -0.087 0.000 2.163 147 F HA -0.052 4.475 4.527 -0.000 0.000 0.297 147 F C 2.960 178.606 175.800 -0.256 0.000 1.094 147 F CA 2.235 60.127 58.000 -0.181 0.000 1.290 147 F CB -0.341 38.492 39.000 -0.278 0.000 1.017 147 F HN 0.198 nan 8.300 nan 0.000 0.483 148 T N -3.368 111.161 114.554 -0.042 0.000 2.978 148 T HA -0.059 4.291 4.350 -0.000 0.000 0.262 148 T C 1.080 175.602 174.700 -0.296 0.000 1.063 148 T CA 1.713 63.725 62.100 -0.146 0.000 1.140 148 T CB -0.454 68.504 68.868 0.149 0.000 0.886 148 T HN 0.463 nan 8.240 nan 0.000 0.470 149 H N 0.296 119.297 119.070 -0.115 0.000 3.398 149 H HA 0.537 5.092 4.556 -0.000 0.000 0.260 149 H C 0.868 176.156 175.328 -0.068 0.000 1.189 149 H CA 0.116 56.114 56.048 -0.084 0.000 1.145 149 H CB 1.094 30.814 29.762 -0.069 0.000 1.599 149 H HN 0.723 nan 8.280 nan 0.000 0.615 150 G N -0.070 108.738 108.800 0.013 0.000 2.663 150 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.686 150 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.686 150 G C 0.105 175.051 174.900 0.076 0.000 1.246 150 G CA -0.249 44.873 45.100 0.036 0.000 0.795 150 G HN 0.163 nan 8.290 nan 0.000 0.627 151 F N 1.792 121.725 119.950 -0.027 0.000 2.051 151 F HA -0.038 4.489 4.527 -0.000 0.000 0.296 151 F C 3.007 178.794 175.800 -0.022 0.000 1.122 151 F CA 3.161 61.146 58.000 -0.025 0.000 1.201 151 F CB -0.457 38.536 39.000 -0.012 0.000 0.978 151 F HN 0.912 nan 8.300 nan 0.000 0.472 152 S N -1.275 114.478 115.700 0.088 0.000 2.399 152 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 152 S C 1.906 176.469 174.600 -0.062 0.000 1.022 152 S CA 1.567 59.761 58.200 -0.010 0.000 0.983 152 S CB -1.247 62.025 63.200 0.120 0.000 0.803 152 S HN 0.467 nan 8.310 nan 0.000 0.480 153 T N 2.943 117.486 114.554 -0.019 0.000 2.737 153 T HA -0.011 4.338 4.350 -0.000 0.000 0.265 153 T C 1.835 176.426 174.700 -0.181 0.000 1.038 153 T CA 1.513 63.606 62.100 -0.012 0.000 1.144 153 T CB -0.435 68.462 68.868 0.048 0.000 0.866 153 T HN 0.370 nan 8.240 nan 0.000 0.434 154 M N 1.372 120.830 119.600 -0.235 0.000 2.080 154 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 154 M C 2.227 178.257 176.300 -0.450 0.000 1.068 154 M CA 1.731 56.829 55.300 -0.337 0.000 1.109 154 M CB -0.805 31.616 32.600 -0.299 0.000 1.342 154 M HN 0.281 nan 8.290 nan 0.000 0.405 155 Q N -0.013 119.462 119.800 -0.542 0.000 2.062 155 Q HA -0.287 4.053 4.340 -0.000 0.000 0.209 155 Q C 2.003 177.772 176.000 -0.385 0.000 0.996 155 Q CA 2.538 57.959 55.803 -0.636 0.000 0.859 155 Q CB -0.395 28.076 28.738 -0.444 0.000 0.920 155 Q HN 0.682 nan 8.270 nan 0.000 0.415 156 E N 0.454 120.555 120.200 -0.165 0.000 2.038 156 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 156 E C 1.979 178.551 176.600 -0.046 0.000 1.000 156 E CA 1.110 57.503 56.400 -0.011 0.000 0.803 156 E CB -0.103 29.652 29.700 0.090 0.000 0.750 156 E HN 0.310 nan 8.360 nan 0.000 0.448 157 I N 1.342 121.808 120.570 -0.174 0.000 2.113 157 I HA -0.270 3.900 4.170 -0.000 0.000 0.238 157 I C 2.714 178.739 176.117 -0.153 0.000 1.070 157 I CA 1.449 62.633 61.300 -0.193 0.000 1.332 157 I CB -0.442 37.339 38.000 -0.365 0.000 1.044 157 I HN 0.354 nan 8.210 nan 0.000 0.402 158 I N -1.577 118.832 120.570 -0.268 0.000 2.394 158 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 158 I C 2.197 178.271 176.117 -0.072 0.000 1.136 158 I CA 1.694 62.858 61.300 -0.228 0.000 1.425 158 I CB -0.518 37.284 38.000 -0.329 0.000 1.079 158 I HN 0.112 nan 8.210 nan 0.000 0.425 159 Y N 1.438 121.705 120.300 -0.056 0.000 2.420 159 Y HA 0.089 4.638 4.550 -0.000 0.000 0.292 159 Y C 2.607 178.504 175.900 -0.004 0.000 1.119 159 Y CA 0.598 58.681 58.100 -0.029 0.000 1.229 159 Y CB -0.713 37.727 38.460 -0.033 0.000 1.026 159 Y HN 0.322 nan 8.280 nan 0.000 0.554 160 Q N -1.564 118.324 119.800 0.146 0.000 2.269 160 Q HA 0.011 4.350 4.340 -0.000 0.000 0.201 160 Q C 0.680 176.733 176.000 0.089 0.000 0.946 160 Q CA 0.826 56.695 55.803 0.110 0.000 0.877 160 Q CB 0.071 28.875 28.738 0.109 0.000 0.963 160 Q HN 0.344 nan 8.270 nan 0.000 0.472 161 C N 2.469 121.811 119.300 0.070 0.000 3.899 161 C HA -0.171 4.289 4.460 -0.000 0.000 0.297 161 C C 0.155 175.191 174.990 0.077 0.000 1.371 161 C CA 0.312 59.363 59.018 0.054 0.000 2.088 161 C CB -2.542 25.220 27.740 0.037 0.000 1.346 161 C HN 0.485 nan 8.230 nan 0.000 0.658 162 Q N -0.347 119.516 119.800 0.104 0.000 2.204 162 Q HA 0.552 4.892 4.340 -0.000 0.000 0.254 162 Q C 0.238 176.328 176.000 0.150 0.000 0.981 162 Q CA -0.323 55.553 55.803 0.121 0.000 0.897 162 Q CB 1.494 30.308 28.738 0.128 0.000 1.273 162 Q HN 0.447 nan 8.270 nan 0.000 0.464 163 S N 1.323 117.112 115.700 0.148 0.000 2.416 163 S HA 0.310 4.780 4.470 -0.000 0.000 0.287 163 S C -0.593 174.112 174.600 0.175 0.000 1.139 163 S CA -0.525 57.782 58.200 0.178 0.000 1.058 163 S CB -0.196 63.112 63.200 0.179 0.000 0.967 163 S HN 0.324 nan 8.310 nan 0.000 0.495 164 L N 5.858 127.202 121.223 0.201 0.000 2.268 164 L HA 0.329 4.669 4.340 -0.000 0.000 0.289 164 L C 0.531 177.494 176.870 0.156 0.000 1.064 164 L CA -0.990 53.965 54.840 0.191 0.000 0.824 164 L CB 0.327 42.519 42.059 0.220 0.000 1.202 164 L HN 0.628 nan 8.230 nan 0.000 0.433 165 D N 2.719 123.185 120.400 0.110 0.000 2.393 165 D HA 0.106 4.746 4.640 -0.000 0.000 0.246 165 D C 1.072 177.415 176.300 0.071 0.000 1.275 165 D CA -0.111 53.933 54.000 0.073 0.000 0.979 165 D CB 0.932 41.760 40.800 0.047 0.000 1.101 165 D HN 0.392 nan 8.370 nan 0.000 0.505 166 A N -0.058 122.790 122.820 0.048 0.000 1.858 166 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 166 A C -0.305 177.290 177.584 0.019 0.000 1.190 166 A CA 1.653 53.714 52.037 0.039 0.000 0.617 166 A CB -1.843 17.172 19.000 0.025 0.000 0.827 166 A HN 0.551 nan 8.150 nan 0.000 0.443 167 P HA -0.216 nan 4.420 nan 0.000 0.216 167 P C 1.634 178.923 177.300 -0.019 0.000 1.154 167 P CA 1.846 64.943 63.100 -0.005 0.000 0.865 167 P CB -0.076 31.621 31.700 -0.005 0.000 0.789 168 R N -0.638 119.860 120.500 -0.002 0.000 2.090 168 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 168 R C 2.069 178.387 176.300 0.031 0.000 1.110 168 R CA 1.602 57.692 56.100 -0.017 0.000 0.973 168 R CB -1.401 28.933 30.300 0.058 0.000 0.869 168 R HN 0.158 nan 8.270 nan 0.000 0.440 169 C N -0.973 118.358 119.300 0.051 0.000 2.440 169 C HA 0.022 4.481 4.460 -0.000 0.000 0.278 169 C C 2.563 177.552 174.990 -0.002 0.000 1.295 169 C CA 0.529 59.548 59.018 0.002 0.000 1.738 169 C CB -0.703 26.959 27.740 -0.130 0.000 1.987 169 C HN 0.290 nan 8.230 nan 0.000 0.492 170 V N 1.471 121.379 119.914 -0.010 0.000 2.295 170 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 170 V C 2.276 178.364 176.094 -0.011 0.000 1.049 170 V CA 2.612 64.907 62.300 -0.008 0.000 1.024 170 V CB -0.793 31.023 31.823 -0.012 0.000 0.648 170 V HN 0.541 nan 8.190 nan 0.000 0.447 171 D N -0.835 119.533 120.400 -0.053 0.000 2.149 171 D HA -0.242 4.398 4.640 -0.000 0.000 0.198 171 D C 1.815 178.050 176.300 -0.107 0.000 0.990 171 D CA 1.646 55.577 54.000 -0.115 0.000 0.839 171 D CB -0.208 40.466 40.800 -0.210 0.000 0.948 171 D HN 0.536 nan 8.370 nan 0.000 0.460 172 Y N 0.074 120.363 120.300 -0.018 0.000 2.561 172 Y HA 0.217 4.767 4.550 0.000 0.000 0.291 172 Y C 1.113 177.042 175.900 0.049 0.000 1.141 172 Y CA 0.760 58.857 58.100 -0.006 0.000 1.303 172 Y CB -0.150 38.273 38.460 -0.062 0.000 1.015 172 Y HN -0.052 nan 8.280 nan 0.000 0.547 173 R N 0.004 120.601 120.500 0.161 0.000 3.422 173 R HA -0.226 4.114 4.340 -0.000 0.000 0.267 173 R C -0.105 176.329 176.300 0.224 0.000 1.074 173 R CA 0.140 56.325 56.100 0.141 0.000 0.718 173 R CB -1.626 28.744 30.300 0.116 0.000 1.157 173 R HN 0.456 nan 8.270 nan 0.000 0.440 174 L N -0.144 121.122 121.223 0.072 0.000 2.418 174 L HA 0.084 4.424 4.340 -0.000 0.000 0.218 174 L C 0.974 177.771 176.870 -0.123 0.000 1.125 174 L CA 0.880 55.661 54.840 -0.097 0.000 0.835 174 L CB 0.409 42.169 42.059 -0.499 0.000 0.953 174 L HN 0.294 nan 8.230 nan 0.000 0.454 175 V N -5.339 114.531 119.914 -0.074 0.000 3.078 175 V HA 0.393 4.513 4.120 -0.000 0.000 0.311 175 V C -0.182 175.915 176.094 0.004 0.000 1.138 175 V CA -0.861 61.414 62.300 -0.042 0.000 1.007 175 V CB 1.845 33.636 31.823 -0.053 0.000 1.045 175 V HN 0.003 nan 8.190 nan 0.000 0.432 176 N N 0.280 118.989 118.700 0.015 0.000 2.325 176 N HA 0.246 4.986 4.740 -0.000 0.000 0.182 176 N C 0.176 175.695 175.510 0.015 0.000 1.088 176 N CA 0.183 53.247 53.050 0.022 0.000 0.879 176 N CB 0.367 38.875 38.487 0.035 0.000 0.983 176 N HN 0.785 nan 8.380 nan 0.000 0.471 177 Q N -0.051 119.754 119.800 0.008 0.000 2.527 177 Q HA 0.417 4.756 4.340 -0.000 0.000 0.280 177 Q C -2.035 173.967 176.000 0.004 0.000 0.977 177 Q CA -0.571 55.235 55.803 0.006 0.000 0.837 177 Q CB 2.710 31.451 28.738 0.005 0.000 1.454 177 Q HN -0.139 nan 8.270 nan 0.000 0.387 178 V N 2.469 122.385 119.914 0.004 0.000 2.531 178 V HA 0.710 4.830 4.120 -0.000 0.000 0.301 178 V C -0.237 175.859 176.094 0.002 0.000 1.034 178 V CA -0.577 61.726 62.300 0.005 0.000 0.865 178 V CB 1.472 33.299 31.823 0.006 0.000 0.995 178 V HN 0.607 nan 8.190 nan 0.000 0.424 179 V N 0.871 120.785 119.914 0.001 0.000 3.156 179 V HA 0.735 4.855 4.120 -0.000 0.000 0.310 179 V C -0.437 175.657 176.094 0.000 0.000 1.234 179 V CA -1.024 61.275 62.300 -0.001 0.000 1.065 179 V CB 2.074 33.893 31.823 -0.006 0.000 1.088 179 V HN 0.634 nan 8.190 nan 0.000 0.451 180 E N 0.634 120.834 120.200 -0.000 0.000 2.398 180 E HA 0.263 4.613 4.350 -0.000 0.000 0.263 180 E C 1.271 177.875 176.600 0.007 0.000 1.046 180 E CA 0.504 56.906 56.400 0.002 0.000 0.908 180 E CB 1.381 31.081 29.700 0.001 0.000 0.963 180 E HN 0.754 nan 8.360 nan 0.000 0.431 181 S N 1.615 117.323 115.700 0.013 0.000 2.365 181 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 181 S C 1.938 176.558 174.600 0.033 0.000 1.039 181 S CA 1.809 60.028 58.200 0.031 0.000 1.033 181 S CB -0.204 63.014 63.200 0.030 0.000 0.887 181 S HN 0.660 nan 8.310 nan 0.000 0.447 182 S N 2.120 117.832 115.700 0.020 0.000 2.383 182 S HA -0.047 4.423 4.470 -0.000 0.000 0.229 182 S C 1.876 176.474 174.600 -0.002 0.000 1.030 182 S CA 1.001 59.209 58.200 0.014 0.000 1.002 182 S CB -0.510 62.695 63.200 0.009 0.000 0.829 182 S HN 0.551 nan 8.310 nan 0.000 0.467 183 A N 0.908 123.724 122.820 -0.007 0.000 2.132 183 A HA 0.393 4.713 4.320 -0.000 0.000 0.213 183 A C 1.987 179.548 177.584 -0.039 0.000 1.154 183 A CA 0.563 52.588 52.037 -0.020 0.000 0.753 183 A CB -0.540 18.452 19.000 -0.013 0.000 0.826 183 A HN 0.455 nan 8.150 nan 0.000 0.469 184 L N -0.446 120.753 121.223 -0.039 0.000 1.989 184 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 184 L C 2.175 178.962 176.870 -0.138 0.000 1.071 184 L CA 2.140 56.944 54.840 -0.060 0.000 0.749 184 L CB -0.626 41.425 42.059 -0.013 0.000 0.890 184 L HN 0.337 nan 8.230 nan 0.000 0.431 185 L N 0.476 121.555 121.223 -0.240 0.000 2.017 185 L HA -0.111 4.228 4.340 -0.000 0.000 0.208 185 L C 2.494 179.256 176.870 -0.180 0.000 1.073 185 L CA 2.579 57.203 54.840 -0.361 0.000 0.745 185 L CB -1.610 40.144 42.059 -0.510 0.000 0.894 185 L HN 0.511 nan 8.230 nan 0.000 0.432 186 D N -0.918 119.415 120.400 -0.112 0.000 2.104 186 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 186 D C 2.092 178.369 176.300 -0.038 0.000 0.994 186 D CA 1.974 55.941 54.000 -0.055 0.000 0.830 186 D CB -0.850 39.929 40.800 -0.035 0.000 0.959 186 D HN 0.666 nan 8.370 nan 0.000 0.452 187 A N 0.508 123.300 122.820 -0.045 0.000 1.908 187 A HA 0.221 4.541 4.320 -0.000 0.000 0.218 187 A C 2.800 180.365 177.584 -0.031 0.000 1.181 187 A CA 2.947 54.967 52.037 -0.030 0.000 0.627 187 A CB -0.854 18.129 19.000 -0.029 0.000 0.818 187 A HN 1.046 nan 8.150 nan 0.000 0.445 188 A N -0.195 122.590 122.820 -0.057 0.000 1.873 188 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 188 A C 2.122 179.677 177.584 -0.049 0.000 1.186 188 A CA 1.488 53.493 52.037 -0.054 0.000 0.616 188 A CB -0.629 18.323 19.000 -0.081 0.000 0.823 188 A HN 0.497 nan 8.150 nan 0.000 0.442 189 I N 0.027 120.565 120.570 -0.054 0.000 2.208 189 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 189 I C 2.580 178.702 176.117 0.008 0.000 1.097 189 I CA 1.800 63.069 61.300 -0.053 0.000 1.363 189 I CB -0.630 37.361 38.000 -0.015 0.000 1.051 189 I HN 0.311 nan 8.210 nan 0.000 0.413 190 T N -0.231 114.356 114.554 0.055 0.000 2.674 190 T HA -0.212 4.138 4.350 -0.000 0.000 0.265 190 T C 1.896 176.620 174.700 0.040 0.000 1.039 190 T CA 1.007 63.160 62.100 0.089 0.000 1.150 190 T CB -0.299 68.592 68.868 0.039 0.000 0.864 190 T HN 0.290 nan 8.240 nan 0.000 0.427 191 Q N 0.757 120.558 119.800 0.000 0.000 2.133 191 Q HA -0.150 4.190 4.340 -0.000 0.000 0.208 191 Q C 2.709 178.671 176.000 -0.064 0.000 0.991 191 Q CA 1.883 57.674 55.803 -0.020 0.000 0.867 191 Q CB -0.623 28.110 28.738 -0.008 0.000 0.911 191 Q HN 0.614 nan 8.270 nan 0.000 0.417 192 A N 0.371 123.140 122.820 -0.085 0.000 1.898 192 A HA -0.194 4.125 4.320 -0.000 0.000 0.216 192 A C 1.837 179.295 177.584 -0.209 0.000 1.181 192 A CA 1.332 53.275 52.037 -0.157 0.000 0.620 192 A CB -0.738 18.152 19.000 -0.183 0.000 0.819 192 A HN 0.388 nan 8.150 nan 0.000 0.442 193 H N -0.607 118.398 119.070 -0.109 0.000 2.387 193 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 193 H C 2.331 177.550 175.328 -0.180 0.000 1.090 193 H CA 1.719 57.695 56.048 -0.120 0.000 1.332 193 H CB -0.400 29.313 29.762 -0.081 0.000 1.386 193 H HN 0.284 nan 8.280 nan 0.000 0.516 194 V N 1.191 121.061 119.914 -0.073 0.000 2.261 194 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 194 V C 2.665 178.411 176.094 -0.580 0.000 1.047 194 V CA 1.818 63.993 62.300 -0.208 0.000 1.015 194 V CB -0.474 31.275 31.823 -0.124 0.000 0.642 194 V HN 0.335 nan 8.190 nan 0.000 0.446 195 M N -0.348 118.906 119.600 -0.577 0.000 2.229 195 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 195 M C 2.275 178.142 176.300 -0.722 0.000 1.063 195 M CA 1.756 56.540 55.300 -0.860 0.000 1.114 195 M CB -0.530 31.825 32.600 -0.409 0.000 1.387 195 M HN 0.400 nan 8.290 nan 0.000 0.420 196 A N 0.391 122.949 122.820 -0.437 0.000 2.019 196 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 196 A C 2.225 179.684 177.584 -0.208 0.000 1.164 196 A CA 1.878 53.739 52.037 -0.294 0.000 0.644 196 A CB -0.729 18.160 19.000 -0.186 0.000 0.805 196 A HN 0.584 nan 8.150 nan 0.000 0.449 197 S N -1.512 114.052 115.700 -0.227 0.000 2.561 197 S HA 0.071 4.541 4.470 -0.000 0.000 0.225 197 S C 0.163 174.786 174.600 0.038 0.000 0.977 197 S CA -0.252 57.896 58.200 -0.087 0.000 0.926 197 S CB -0.481 62.683 63.200 -0.060 0.000 0.769 197 S HN 0.368 nan 8.310 nan 0.000 0.533 198 Y N 3.158 123.437 120.300 -0.035 0.000 2.377 198 Y HA 0.449 4.999 4.550 -0.001 0.000 0.330 198 Y C -2.226 173.687 175.900 0.021 0.000 1.108 198 Y CA -3.458 54.650 58.100 0.013 0.000 1.308 198 Y CB -0.981 37.517 38.460 0.062 0.000 1.216 198 Y HN 0.077 nan 8.280 nan 0.000 0.518 199 P HA -0.093 nan 4.420 nan 0.000 0.259 199 P C 0.226 177.622 177.300 0.160 0.000 1.155 199 P CA 0.759 63.941 63.100 0.136 0.000 0.759 199 P CB 0.711 32.476 31.700 0.108 0.000 0.753 200 A N 3.686 126.576 122.820 0.116 0.000 1.898 200 A HA -0.109 4.210 4.320 -0.000 0.000 0.216 200 A C 2.465 180.137 177.584 0.148 0.000 1.181 200 A CA 2.157 54.271 52.037 0.128 0.000 0.620 200 A CB -1.625 17.421 19.000 0.076 0.000 0.819 200 A HN 0.564 nan 8.150 nan 0.000 0.442 201 S N 0.387 116.150 115.700 0.104 0.000 2.359 201 S HA -0.010 4.460 4.470 -0.000 0.000 0.223 201 S C 2.300 176.954 174.600 0.091 0.000 1.039 201 S CA 2.664 60.913 58.200 0.082 0.000 1.042 201 S CB -0.866 62.368 63.200 0.057 0.000 0.915 201 S HN 1.138 nan 8.310 nan 0.000 0.439 202 A N 0.147 123.027 122.820 0.100 0.000 1.865 202 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 202 A C 2.111 179.762 177.584 0.111 0.000 1.191 202 A CA 1.941 54.030 52.037 0.086 0.000 0.623 202 A CB -0.904 18.145 19.000 0.081 0.000 0.826 202 A HN 0.703 nan 8.150 nan 0.000 0.444 203 F N 0.232 120.214 119.950 0.053 0.000 2.234 203 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 203 F C 1.901 177.733 175.800 0.053 0.000 1.087 203 F CA 1.446 59.489 58.000 0.072 0.000 1.340 203 F CB -0.123 38.953 39.000 0.127 0.000 1.031 203 F HN 0.175 nan 8.300 nan 0.000 0.500 204 I N 0.134 120.843 120.570 0.233 0.000 2.233 204 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 204 I C 1.821 177.944 176.117 0.010 0.000 1.093 204 I CA 1.221 62.606 61.300 0.141 0.000 1.380 204 I CB -0.585 37.501 38.000 0.143 0.000 1.067 204 I HN 0.072 nan 8.210 nan 0.000 0.413 205 N N 0.225 118.929 118.700 0.006 0.000 2.244 205 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 205 N C 1.779 177.251 175.510 -0.064 0.000 1.016 205 N CA 1.532 54.570 53.050 -0.020 0.000 0.866 205 N CB -0.503 37.981 38.487 -0.005 0.000 0.980 205 N HN 0.279 nan 8.380 nan 0.000 0.430 206 T N 0.477 114.966 114.554 -0.109 0.000 2.737 206 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 206 T C 1.810 176.390 174.700 -0.200 0.000 1.038 206 T CA 1.061 63.069 62.100 -0.155 0.000 1.144 206 T CB -0.102 68.648 68.868 -0.196 0.000 0.866 206 T HN 0.258 nan 8.240 nan 0.000 0.434 207 K N 1.120 121.329 120.400 -0.318 0.000 2.063 207 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 207 K C 2.517 179.046 176.600 -0.119 0.000 1.048 207 K CA 1.185 57.304 56.287 -0.280 0.000 0.928 207 K CB -0.088 32.200 32.500 -0.353 0.000 0.713 207 K HN 0.127 nan 8.250 nan 0.000 0.442 208 R N 0.076 120.524 120.500 -0.086 0.000 2.080 208 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 208 R C 2.194 178.462 176.300 -0.054 0.000 1.137 208 R CA 1.640 57.710 56.100 -0.049 0.000 0.943 208 R CB -0.434 29.848 30.300 -0.031 0.000 0.846 208 R HN 0.322 nan 8.270 nan 0.000 0.431 209 A N 0.131 122.914 122.820 -0.061 0.000 1.908 209 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 209 A C 2.289 179.845 177.584 -0.046 0.000 1.181 209 A CA 1.778 53.781 52.037 -0.056 0.000 0.627 209 A CB -0.585 18.382 19.000 -0.055 0.000 0.818 209 A HN 0.253 nan 8.150 nan 0.000 0.445 210 V N 0.678 120.564 119.914 -0.046 0.000 2.270 210 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 210 V C 2.020 178.148 176.094 0.056 0.000 1.043 210 V CA 2.189 64.483 62.300 -0.010 0.000 1.014 210 V CB -0.914 30.889 31.823 -0.034 0.000 0.645 210 V HN 0.545 nan 8.190 nan 0.000 0.447 211 N N -0.331 118.396 118.700 0.046 0.000 2.515 211 N HA -0.063 4.677 4.740 -0.000 0.000 0.185 211 N C 1.632 177.165 175.510 0.038 0.000 1.109 211 N CA 0.525 53.635 53.050 0.099 0.000 0.903 211 N CB -0.248 38.261 38.487 0.037 0.000 0.969 211 N HN 0.485 nan 8.380 nan 0.000 0.450 212 K N 1.324 121.695 120.400 -0.049 0.000 1.991 212 K HA -0.095 4.225 4.320 -0.000 0.000 0.212 212 K C -0.926 175.502 176.600 -0.287 0.000 1.049 212 K CA 1.321 57.479 56.287 -0.215 0.000 0.932 212 K CB -0.738 31.597 32.500 -0.276 0.000 0.717 212 K HN 0.101 nan 8.250 nan 0.000 0.441 213 P HA -0.195 nan 4.420 nan 0.000 0.218 213 P C 1.426 178.738 177.300 0.020 0.000 1.148 213 P CA 1.138 64.251 63.100 0.022 0.000 0.822 213 P CB -0.185 31.637 31.700 0.203 0.000 0.784 214 F N 0.683 120.486 119.950 -0.244 0.000 2.102 214 F HA -0.116 4.410 4.527 -0.000 0.000 0.298 214 F C 2.369 177.950 175.800 -0.364 0.000 1.105 214 F CA 0.545 58.133 58.000 -0.686 0.000 1.239 214 F CB -1.244 37.521 39.000 -0.391 0.000 0.991 214 F HN -0.243 nan 8.300 nan 0.000 0.474 215 I N -0.650 119.922 120.570 0.004 0.000 2.163 215 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 215 I C 2.570 178.752 176.117 0.107 0.000 1.085 215 I CA 1.670 62.964 61.300 -0.010 0.000 1.347 215 I CB -0.685 37.330 38.000 0.025 0.000 1.044 215 I HN 0.205 nan 8.210 nan 0.000 0.408 216 H N -0.155 118.896 119.070 -0.032 0.000 2.387 216 H HA -0.212 4.344 4.556 -0.000 0.000 0.299 216 H C 2.221 177.533 175.328 -0.026 0.000 1.099 216 H CA 1.393 57.429 56.048 -0.019 0.000 1.315 216 H CB 0.041 29.806 29.762 0.006 0.000 1.380 216 H HN 0.250 nan 8.280 nan 0.000 0.513 217 L N 1.079 122.349 121.223 0.078 0.000 1.970 217 L HA -0.193 4.146 4.340 -0.000 0.000 0.212 217 L C 2.239 179.116 176.870 0.013 0.000 1.071 217 L CA 1.432 56.280 54.840 0.013 0.000 0.751 217 L CB -0.683 41.302 42.059 -0.124 0.000 0.889 217 L HN 0.189 nan 8.230 nan 0.000 0.432 218 L N -0.525 120.699 121.223 0.002 0.000 2.081 218 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 218 L C 2.644 179.506 176.870 -0.014 0.000 1.080 218 L CA 1.580 56.417 54.840 -0.005 0.000 0.754 218 L CB -0.600 41.431 42.059 -0.047 0.000 0.893 218 L HN 0.408 nan 8.230 nan 0.000 0.433 219 E N -0.115 120.075 120.200 -0.017 0.000 2.106 219 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 219 E C 2.165 178.746 176.600 -0.033 0.000 0.984 219 E CA 1.140 57.518 56.400 -0.037 0.000 0.806 219 E CB 0.045 29.712 29.700 -0.056 0.000 0.750 219 E HN 0.314 nan 8.360 nan 0.000 0.458 220 Q N -0.944 118.845 119.800 -0.017 0.000 2.119 220 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 220 Q C 2.046 178.046 176.000 -0.000 0.000 0.972 220 Q CA 1.887 57.684 55.803 -0.009 0.000 0.847 220 Q CB -0.192 28.551 28.738 0.007 0.000 0.903 220 Q HN 0.238 nan 8.270 nan 0.000 0.433 221 T N 0.033 114.591 114.554 0.007 0.000 2.867 221 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 221 T C 1.534 176.235 174.700 0.000 0.000 1.057 221 T CA 0.971 63.080 62.100 0.015 0.000 1.136 221 T CB -0.139 68.744 68.868 0.026 0.000 0.874 221 T HN 0.260 nan 8.240 nan 0.000 0.466 222 R N 1.075 121.563 120.500 -0.020 0.000 2.154 222 R HA -0.223 4.117 4.340 -0.000 0.000 0.236 222 R C 2.043 178.325 176.300 -0.029 0.000 1.121 222 R CA 2.418 58.493 56.100 -0.041 0.000 0.915 222 R CB -0.413 29.855 30.300 -0.053 0.000 0.856 222 R HN 0.255 nan 8.270 nan 0.000 0.431 223 D N -0.620 119.768 120.400 -0.021 0.000 2.087 223 D HA -0.124 4.516 4.640 -0.000 0.000 0.192 223 D C 1.751 178.052 176.300 0.002 0.000 0.993 223 D CA 1.827 55.819 54.000 -0.013 0.000 0.828 223 D CB -0.422 40.371 40.800 -0.012 0.000 0.968 223 D HN 0.441 nan 8.370 nan 0.000 0.448 224 A N 0.015 122.841 122.820 0.009 0.000 1.978 224 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 224 A C 2.385 179.991 177.584 0.036 0.000 1.170 224 A CA 2.007 54.056 52.037 0.021 0.000 0.636 224 A CB -0.576 18.439 19.000 0.024 0.000 0.810 224 A HN 0.174 nan 8.150 nan 0.000 0.448 225 S N -0.644 115.083 115.700 0.045 0.000 2.387 225 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 225 S C 1.881 176.559 174.600 0.129 0.000 1.026 225 S CA 1.387 59.646 58.200 0.098 0.000 0.972 225 S CB -0.180 63.075 63.200 0.091 0.000 0.814 225 S HN 0.649 nan 8.310 nan 0.000 0.477 226 K N 1.491 121.920 120.400 0.048 0.000 2.160 226 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 226 K C 2.225 178.853 176.600 0.045 0.000 1.047 226 K CA 1.275 57.581 56.287 0.031 0.000 0.930 226 K CB -0.276 32.221 32.500 -0.005 0.000 0.720 226 K HN 0.340 nan 8.250 nan 0.000 0.450 227 A N 1.023 123.866 122.820 0.039 0.000 1.898 227 A HA -0.126 4.193 4.320 -0.000 0.000 0.216 227 A C 2.384 179.988 177.584 0.032 0.000 1.181 227 A CA 1.727 53.782 52.037 0.030 0.000 0.620 227 A CB -0.773 18.241 19.000 0.023 0.000 0.819 227 A HN 0.218 nan 8.150 nan 0.000 0.442 228 V N -2.779 117.152 119.914 0.029 0.000 2.379 228 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 228 V C 2.146 178.217 176.094 -0.038 0.000 1.044 228 V CA 2.252 64.540 62.300 -0.020 0.000 1.036 228 V CB -1.305 30.475 31.823 -0.072 0.000 0.664 228 V HN 0.638 nan 8.190 nan 0.000 0.453 229 H N 0.786 119.862 119.070 0.011 0.000 2.395 229 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 229 H C 2.354 177.585 175.328 -0.162 0.000 1.070 229 H CA 1.881 57.881 56.048 -0.080 0.000 1.356 229 H CB 0.031 29.689 29.762 -0.173 0.000 1.401 229 H HN 0.491 nan 8.280 nan 0.000 0.524 230 K N 0.577 120.985 120.400 0.013 0.000 2.044 230 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 230 K C 2.382 179.019 176.600 0.062 0.000 1.049 230 K CA 1.283 57.575 56.287 0.008 0.000 0.927 230 K CB -0.035 32.473 32.500 0.013 0.000 0.713 230 K HN 0.153 nan 8.250 nan 0.000 0.443 231 A N 1.048 123.906 122.820 0.062 0.000 1.929 231 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 231 A C 2.291 179.939 177.584 0.106 0.000 1.176 231 A CA 1.557 53.635 52.037 0.069 0.000 0.628 231 A CB -0.496 18.531 19.000 0.044 0.000 0.816 231 A HN 0.340 nan 8.150 nan 0.000 0.444 232 A N -0.549 122.361 122.820 0.149 0.000 1.873 232 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 232 A C 0.737 178.504 177.584 0.305 0.000 1.186 232 A CA 0.639 52.801 52.037 0.209 0.000 0.616 232 A CB -0.657 18.487 19.000 0.240 0.000 0.823 232 A HN 0.372 nan 8.150 nan 0.000 0.442 233 F N 1.356 121.324 119.950 0.031 0.000 2.677 233 F HA 0.277 4.804 4.527 -0.000 0.000 0.358 233 F C 0.545 176.342 175.800 -0.004 0.000 1.266 233 F CA 0.011 58.015 58.000 0.006 0.000 1.262 233 F CB -0.881 38.118 39.000 -0.001 0.000 1.684 233 F HN 0.442 nan 8.300 nan 0.000 0.671 234 Q N 0.865 120.736 119.800 0.118 0.000 2.821 234 Q HA 0.732 5.072 4.340 -0.000 0.000 0.217 234 Q C -1.324 174.688 176.000 0.020 0.000 0.775 234 Q CA -0.652 55.186 55.803 0.058 0.000 0.930 234 Q CB 0.913 29.687 28.738 0.061 0.000 1.511 234 Q HN 0.314 nan 8.270 nan 0.000 0.457 235 A N 0.000 122.813 122.820 -0.012 0.000 2.254 235 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 235 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 235 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486