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 3q35_1_B DATA FIRST_RESID 9 DATA SEQUENCE NEHAKAFLGL AKCEEEVDAI EREVELYRLN KMKPVYEKRD AYIDEIAEFW DATA SEQUENCE KIVLSQHVSF ANYIRASDFK YIDTIDKIKV EWLALESEMY DTRDFSITFH DATA SEQUENCE FHGIEGDFKE QQVTKVFQIK KGXXXXXDGI LTSEPVPIEW PQSYDSINPD DATA SEQUENCE LIKDKRSPEG KKKYRQGMKT IFGWFRWTGL KPGKEFPHGD SLASLFSEEI DATA SEQUENCE YPFCVKYYAE AQRDLEDE 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.516 175.510 0.010 0.000 1.280 9 N CA 0.000 53.052 53.050 0.004 0.000 0.885 9 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 10 E N 0.002 120.207 120.200 0.008 0.000 2.333 10 E HA -0.022 4.327 4.350 -0.003 0.000 0.198 10 E C 1.197 177.801 176.600 0.007 0.000 1.007 10 E CA 1.316 57.722 56.400 0.011 0.000 0.845 10 E CB -0.155 29.557 29.700 0.020 0.000 0.766 10 E HN 0.565 nan 8.360 nan 0.000 0.507 11 H N -1.637 117.318 119.070 -0.192 0.000 2.395 11 H HA 0.053 4.608 4.556 -0.003 0.000 0.299 11 H C 1.764 176.854 175.328 -0.396 0.000 1.070 11 H CA 0.667 56.481 56.048 -0.391 0.000 1.356 11 H CB 0.265 29.843 29.762 -0.307 0.000 1.401 11 H HN 0.277 nan 8.280 nan 0.000 0.524 12 A N 1.241 124.064 122.820 0.005 0.000 2.067 12 A HA -0.119 4.200 4.320 -0.003 0.000 0.219 12 A C 2.165 179.771 177.584 0.037 0.000 1.158 12 A CA 0.919 53.007 52.037 0.085 0.000 0.661 12 A CB -0.126 18.929 19.000 0.092 0.000 0.801 12 A HN 0.271 nan 8.150 nan 0.000 0.452 13 K N -0.330 120.053 120.400 -0.028 0.000 1.967 13 K HA -0.017 4.302 4.320 -0.003 0.000 0.212 13 K C 2.393 178.963 176.600 -0.049 0.000 1.044 13 K CA 1.084 57.355 56.287 -0.026 0.000 0.942 13 K CB -0.375 32.107 32.500 -0.031 0.000 0.726 13 K HN 0.373 nan 8.250 nan 0.000 0.440 14 A N 1.020 123.747 122.820 -0.154 0.000 1.986 14 A HA -0.169 4.149 4.320 -0.003 0.000 0.220 14 A C 2.027 179.584 177.584 -0.045 0.000 1.171 14 A CA 1.404 53.341 52.037 -0.167 0.000 0.640 14 A CB -0.924 17.885 19.000 -0.319 0.000 0.811 14 A HN 0.286 nan 8.150 nan 0.000 0.451 15 F N -1.316 118.616 119.950 -0.030 0.000 2.146 15 F HA -0.137 4.389 4.527 -0.002 0.000 0.298 15 F C 2.112 177.907 175.800 -0.009 0.000 1.096 15 F CA 0.430 58.417 58.000 -0.021 0.000 1.275 15 F CB -0.164 38.831 39.000 -0.009 0.000 1.008 15 F HN 0.175 nan 8.300 nan 0.000 0.480 16 L N 0.496 121.834 121.223 0.193 0.000 2.141 16 L HA -0.078 4.261 4.340 -0.003 0.000 0.209 16 L C 2.512 179.428 176.870 0.077 0.000 1.094 16 L CA 1.551 56.458 54.840 0.111 0.000 0.763 16 L CB -1.507 40.599 42.059 0.079 0.000 0.908 16 L HN 0.078 nan 8.230 nan 0.000 0.437 17 G N -0.743 108.097 108.800 0.067 0.000 2.484 17 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.215 17 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.215 17 G C 1.623 176.552 174.900 0.048 0.000 1.219 17 G CA 0.882 46.007 45.100 0.042 0.000 0.791 17 G HN 0.356 nan 8.290 nan 0.000 0.550 18 L N 1.065 122.328 121.223 0.067 0.000 2.021 18 L HA -0.212 4.126 4.340 -0.003 0.000 0.215 18 L C 3.447 180.345 176.870 0.048 0.000 1.074 18 L CA 1.340 56.217 54.840 0.061 0.000 0.760 18 L CB -0.625 41.489 42.059 0.091 0.000 0.889 18 L HN 0.317 nan 8.230 nan 0.000 0.433 19 A N -0.288 122.564 122.820 0.054 0.000 1.948 19 A HA -0.288 4.030 4.320 -0.003 0.000 0.220 19 A C 2.419 180.019 177.584 0.027 0.000 1.177 19 A CA 2.156 54.213 52.037 0.033 0.000 0.636 19 A CB -0.524 18.497 19.000 0.034 0.000 0.815 19 A HN 0.355 nan 8.150 nan 0.000 0.449 20 K N -0.697 119.721 120.400 0.029 0.000 1.991 20 K HA -0.193 4.125 4.320 -0.003 0.000 0.212 20 K C 2.132 178.744 176.600 0.019 0.000 1.049 20 K CA 1.792 58.092 56.287 0.023 0.000 0.932 20 K CB -0.518 31.995 32.500 0.022 0.000 0.717 20 K HN 0.590 nan 8.250 nan 0.000 0.441 21 C N 0.808 120.120 119.300 0.020 0.000 2.391 21 C HA -0.138 4.321 4.460 -0.003 0.000 0.276 21 C C 2.536 177.536 174.990 0.016 0.000 1.217 21 C CA 1.039 60.067 59.018 0.017 0.000 1.766 21 C CB -0.849 26.902 27.740 0.019 0.000 2.046 21 C HN 0.578 nan 8.230 nan 0.000 0.475 22 E N 0.947 121.158 120.200 0.017 0.000 2.051 22 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 22 E C 1.980 178.589 176.600 0.014 0.000 0.991 22 E CA 1.453 57.862 56.400 0.015 0.000 0.799 22 E CB -0.252 29.455 29.700 0.012 0.000 0.748 22 E HN 0.658 nan 8.360 nan 0.000 0.449 23 E N 0.025 120.233 120.200 0.014 0.000 2.268 23 E HA -0.160 4.189 4.350 -0.003 0.000 0.195 23 E C 1.921 178.531 176.600 0.015 0.000 0.995 23 E CA 1.004 57.412 56.400 0.014 0.000 0.836 23 E CB -0.025 29.683 29.700 0.014 0.000 0.763 23 E HN 0.371 nan 8.360 nan 0.000 0.491 24 E N 0.432 120.641 120.200 0.015 0.000 2.016 24 E HA -0.117 4.232 4.350 -0.003 0.000 0.190 24 E C 2.203 178.812 176.600 0.015 0.000 0.985 24 E CA 1.143 57.552 56.400 0.014 0.000 0.802 24 E CB 0.023 29.731 29.700 0.013 0.000 0.762 24 E HN 0.062 nan 8.360 nan 0.000 0.448 25 V N 2.349 122.271 119.914 0.014 0.000 2.546 25 V HA -0.273 3.845 4.120 -0.003 0.000 0.254 25 V C 2.070 178.174 176.094 0.017 0.000 1.076 25 V CA 1.728 64.036 62.300 0.014 0.000 1.087 25 V CB -0.589 31.241 31.823 0.012 0.000 0.674 25 V HN 0.294 nan 8.190 nan 0.000 0.470 26 D N 0.773 121.184 120.400 0.018 0.000 2.106 26 D HA -0.195 4.443 4.640 -0.003 0.000 0.191 26 D C 2.100 178.414 176.300 0.024 0.000 0.997 26 D CA 1.948 55.961 54.000 0.021 0.000 0.834 26 D CB 0.115 40.927 40.800 0.021 0.000 0.956 26 D HN 0.476 nan 8.370 nan 0.000 0.448 27 A N 0.024 122.857 122.820 0.022 0.000 2.167 27 A HA 0.026 4.344 4.320 -0.003 0.000 0.214 27 A C 2.331 179.929 177.584 0.024 0.000 1.151 27 A CA 0.185 52.237 52.037 0.024 0.000 0.735 27 A CB -0.341 18.673 19.000 0.022 0.000 0.802 27 A HN 0.299 nan 8.150 nan 0.000 0.467 28 I N -0.746 119.836 120.570 0.019 0.000 2.406 28 I HA -0.173 3.995 4.170 -0.003 0.000 0.249 28 I C 2.254 178.382 176.117 0.018 0.000 1.122 28 I CA 1.131 62.441 61.300 0.015 0.000 1.431 28 I CB -0.352 37.654 38.000 0.009 0.000 1.087 28 I HN 0.355 nan 8.210 nan 0.000 0.424 29 E N 0.828 121.041 120.200 0.021 0.000 2.107 29 E HA -0.220 4.128 4.350 -0.003 0.000 0.191 29 E C 2.133 178.752 176.600 0.031 0.000 0.982 29 E CA 0.614 57.028 56.400 0.023 0.000 0.809 29 E CB -0.073 29.641 29.700 0.024 0.000 0.756 29 E HN 0.237 nan 8.360 nan 0.000 0.459 30 R N 1.770 122.291 120.500 0.035 0.000 2.200 30 R HA -0.174 4.164 4.340 -0.003 0.000 0.234 30 R C 1.495 177.825 176.300 0.050 0.000 1.127 30 R CA 1.521 57.647 56.100 0.043 0.000 0.989 30 R CB -0.021 30.306 30.300 0.044 0.000 0.869 30 R HN 0.220 nan 8.270 nan 0.000 0.459 31 E N -0.343 119.884 120.200 0.045 0.000 2.042 31 E HA -0.097 4.251 4.350 -0.003 0.000 0.189 31 E C 1.949 178.593 176.600 0.073 0.000 0.974 31 E CA 1.305 57.739 56.400 0.056 0.000 0.806 31 E CB -0.088 29.635 29.700 0.039 0.000 0.769 31 E HN 0.321 nan 8.360 nan 0.000 0.451 32 V N 0.419 120.360 119.914 0.046 0.000 2.568 32 V HA -0.199 3.920 4.120 -0.003 0.000 0.253 32 V C 1.907 178.057 176.094 0.093 0.000 1.072 32 V CA 1.579 63.909 62.300 0.050 0.000 1.084 32 V CB -0.429 31.401 31.823 0.011 0.000 0.676 32 V HN 0.066 nan 8.190 nan 0.000 0.469 33 E N 0.442 120.679 120.200 0.062 0.000 2.112 33 E HA 0.043 4.391 4.350 -0.003 0.000 0.190 33 E C 2.171 178.796 176.600 0.042 0.000 0.979 33 E CA 1.161 57.582 56.400 0.035 0.000 0.814 33 E CB -0.187 29.520 29.700 0.012 0.000 0.762 33 E HN 0.623 nan 8.360 nan 0.000 0.460 34 L N 0.127 121.395 121.223 0.074 0.000 2.201 34 L HA -0.170 4.168 4.340 -0.003 0.000 0.212 34 L C 2.405 179.327 176.870 0.086 0.000 1.105 34 L CA 0.727 55.611 54.840 0.075 0.000 0.775 34 L CB -0.294 41.815 42.059 0.084 0.000 0.913 34 L HN 0.150 nan 8.230 nan 0.000 0.440 35 Y N 0.684 120.987 120.300 0.006 0.000 2.114 35 Y HA -0.308 4.240 4.550 -0.003 0.000 0.284 35 Y C 2.881 178.780 175.900 -0.002 0.000 1.143 35 Y CA 1.814 59.917 58.100 0.005 0.000 1.135 35 Y CB -0.181 38.280 38.460 0.001 0.000 0.980 35 Y HN -0.021 nan 8.280 nan 0.000 0.499 36 R N 0.123 120.659 120.500 0.060 0.000 2.081 36 R HA -0.152 4.187 4.340 -0.003 0.000 0.235 36 R C 2.237 178.470 176.300 -0.112 0.000 1.131 36 R CA 1.595 57.667 56.100 -0.046 0.000 0.960 36 R CB -0.455 29.849 30.300 0.007 0.000 0.856 36 R HN 0.437 nan 8.270 nan 0.000 0.436 37 L N 0.941 122.108 121.223 -0.094 0.000 2.127 37 L HA -0.225 4.113 4.340 -0.003 0.000 0.211 37 L C 1.907 178.819 176.870 0.071 0.000 1.089 37 L CA 1.374 56.197 54.840 -0.028 0.000 0.757 37 L CB -0.703 41.357 42.059 0.002 0.000 0.899 37 L HN 0.349 nan 8.230 nan 0.000 0.434 38 N N 0.220 118.893 118.700 -0.044 0.000 2.173 38 N HA -0.148 4.590 4.740 -0.003 0.000 0.184 38 N C 1.800 177.229 175.510 -0.134 0.000 1.025 38 N CA 0.897 53.905 53.050 -0.069 0.000 0.852 38 N CB -0.007 38.412 38.487 -0.114 0.000 0.998 38 N HN 0.156 nan 8.380 nan 0.000 0.427 39 K N 0.556 120.783 120.400 -0.289 0.000 2.074 39 K HA -0.032 4.287 4.320 -0.003 0.000 0.209 39 K C 1.863 178.373 176.600 -0.150 0.000 1.048 39 K CA 1.183 57.306 56.287 -0.274 0.000 0.926 39 K CB 0.025 32.305 32.500 -0.367 0.000 0.713 39 K HN 0.007 nan 8.250 nan 0.000 0.444 40 M N 0.619 120.166 119.600 -0.089 0.000 2.200 40 M HA -0.083 4.396 4.480 -0.003 0.000 0.265 40 M C 2.019 178.314 176.300 -0.008 0.000 1.066 40 M CA 1.489 56.733 55.300 -0.093 0.000 1.127 40 M CB -0.870 31.794 32.600 0.107 0.000 1.379 40 M HN 0.144 nan 8.290 nan 0.000 0.420 41 K N 1.059 121.543 120.400 0.140 0.000 2.032 41 K HA -0.187 4.131 4.320 -0.003 0.000 0.218 41 K C -0.867 175.779 176.600 0.077 0.000 1.054 41 K CA 2.203 58.589 56.287 0.165 0.000 0.941 41 K CB -1.046 31.525 32.500 0.118 0.000 0.720 41 K HN 0.188 nan 8.250 nan 0.000 0.449 42 P HA -0.061 nan 4.420 nan 0.000 0.222 42 P C 1.431 178.697 177.300 -0.057 0.000 1.153 42 P CA 0.892 63.976 63.100 -0.026 0.000 0.798 42 P CB 0.092 31.767 31.700 -0.042 0.000 0.796 43 V N -0.457 119.389 119.914 -0.113 0.000 2.261 43 V HA -0.254 3.864 4.120 -0.003 0.000 0.246 43 V C 2.545 178.559 176.094 -0.134 0.000 1.047 43 V CA 1.853 64.050 62.300 -0.171 0.000 1.015 43 V CB -1.732 29.918 31.823 -0.289 0.000 0.642 43 V HN -0.054 nan 8.190 nan 0.000 0.446 44 Y N 0.562 120.858 120.300 -0.006 0.000 2.256 44 Y HA -0.222 4.327 4.550 -0.003 0.000 0.288 44 Y C 2.500 178.376 175.900 -0.041 0.000 1.155 44 Y CA 1.536 59.632 58.100 -0.008 0.000 1.203 44 Y CB -0.714 37.815 38.460 0.115 0.000 0.980 44 Y HN 0.318 nan 8.280 nan 0.000 0.530 45 E N 0.254 120.509 120.200 0.093 0.000 2.038 45 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 45 E C 2.164 178.709 176.600 -0.092 0.000 1.000 45 E CA 1.656 58.057 56.400 0.001 0.000 0.803 45 E CB 0.044 29.733 29.700 -0.019 0.000 0.750 45 E HN 0.182 nan 8.360 nan 0.000 0.448 46 K N 0.251 120.568 120.400 -0.138 0.000 1.965 46 K HA -0.207 4.111 4.320 -0.003 0.000 0.218 46 K C 2.249 178.610 176.600 -0.398 0.000 1.048 46 K CA 1.351 57.469 56.287 -0.281 0.000 0.960 46 K CB -0.829 31.534 32.500 -0.228 0.000 0.732 46 K HN 0.101 nan 8.250 nan 0.000 0.444 47 R N 1.086 121.453 120.500 -0.222 0.000 2.196 47 R HA -0.263 4.075 4.340 -0.003 0.000 0.244 47 R C 1.955 178.150 176.300 -0.176 0.000 1.121 47 R CA 2.545 58.569 56.100 -0.126 0.000 0.930 47 R CB -0.533 29.745 30.300 -0.036 0.000 0.890 47 R HN 0.239 nan 8.270 nan 0.000 0.435 48 D N -0.580 119.750 120.400 -0.116 0.000 2.149 48 D HA -0.206 4.433 4.640 -0.003 0.000 0.194 48 D C 1.733 177.945 176.300 -0.146 0.000 1.001 48 D CA 1.777 55.721 54.000 -0.093 0.000 0.849 48 D CB -0.329 40.477 40.800 0.010 0.000 0.939 48 D HN 0.476 nan 8.370 nan 0.000 0.449 49 A N 0.023 122.724 122.820 -0.199 0.000 1.884 49 A HA -0.281 4.038 4.320 -0.003 0.000 0.219 49 A C 2.029 179.503 177.584 -0.183 0.000 1.197 49 A CA 1.655 53.556 52.037 -0.228 0.000 0.637 49 A CB -1.209 17.585 19.000 -0.344 0.000 0.827 49 A HN 0.255 nan 8.150 nan 0.000 0.450 50 Y N -0.386 119.812 120.300 -0.169 0.000 2.089 50 Y HA -0.170 4.378 4.550 -0.003 0.000 0.282 50 Y C 2.363 178.071 175.900 -0.319 0.000 1.139 50 Y CA 0.705 58.677 58.100 -0.213 0.000 1.123 50 Y CB -1.158 37.169 38.460 -0.221 0.000 0.980 50 Y HN 0.227 nan 8.280 nan 0.000 0.493 51 I N 0.222 120.607 120.570 -0.308 0.000 2.147 51 I HA -0.418 3.751 4.170 -0.003 0.000 0.245 51 I C 1.789 177.671 176.117 -0.391 0.000 1.059 51 I CA 1.904 62.771 61.300 -0.721 0.000 1.320 51 I CB -0.428 37.037 38.000 -0.893 0.000 1.021 51 I HN 0.228 nan 8.210 nan 0.000 0.415 52 D N 0.308 120.593 120.400 -0.191 0.000 2.351 52 D HA -0.131 4.508 4.640 -0.003 0.000 0.216 52 D C 1.881 178.149 176.300 -0.053 0.000 0.968 52 D CA 0.885 54.839 54.000 -0.076 0.000 0.899 52 D CB -0.126 40.642 40.800 -0.053 0.000 0.907 52 D HN 0.441 nan 8.370 nan 0.000 0.514 53 E N -0.224 119.933 120.200 -0.071 0.000 2.460 53 E HA 0.146 4.495 4.350 -0.003 0.000 0.200 53 E C 0.744 177.313 176.600 -0.052 0.000 1.011 53 E CA -0.163 56.214 56.400 -0.039 0.000 0.912 53 E CB 0.992 30.684 29.700 -0.013 0.000 0.953 53 E HN 0.332 nan 8.360 nan 0.000 0.494 54 I N 1.570 122.073 120.570 -0.111 0.000 2.395 54 I HA 0.169 4.337 4.170 -0.003 0.000 0.289 54 I C 0.360 176.482 176.117 0.008 0.000 1.023 54 I CA -0.621 60.626 61.300 -0.089 0.000 1.350 54 I CB 1.285 39.156 38.000 -0.216 0.000 1.409 54 I HN -0.148 nan 8.210 nan 0.000 0.507 55 A N 5.182 128.038 122.820 0.060 0.000 2.363 55 A HA 0.291 4.609 4.320 -0.003 0.000 0.270 55 A C 0.707 178.393 177.584 0.170 0.000 1.121 55 A CA -0.184 51.920 52.037 0.111 0.000 0.800 55 A CB 0.036 19.093 19.000 0.096 0.000 1.052 55 A HN 0.901 nan 8.150 nan 0.000 0.493 56 E N 0.586 120.908 120.200 0.203 0.000 2.586 56 E HA -0.285 4.063 4.350 -0.003 0.000 0.259 56 E C 0.240 176.995 176.600 0.259 0.000 1.107 56 E CA 0.983 57.522 56.400 0.232 0.000 0.754 56 E CB -1.810 28.009 29.700 0.198 0.000 1.335 56 E HN 0.849 nan 8.360 nan 0.000 0.411 57 F N -0.800 119.158 119.950 0.014 0.000 2.113 57 F HA -0.112 4.414 4.527 -0.002 0.000 0.297 57 F C 1.970 177.693 175.800 -0.129 0.000 1.103 57 F CA 1.782 59.662 58.000 -0.199 0.000 1.248 57 F CB -0.151 38.498 39.000 -0.585 0.000 0.999 57 F HN 0.118 nan 8.300 nan 0.000 0.475 58 W N 1.081 122.500 121.300 0.198 0.000 2.443 58 W HA -0.034 4.624 4.660 -0.003 0.000 0.296 58 W C 2.620 179.157 176.519 0.031 0.000 1.202 58 W CA 1.023 58.409 57.345 0.068 0.000 1.312 58 W CB -0.441 29.096 29.460 0.128 0.000 1.120 58 W HN -0.136 nan 8.180 nan 0.000 0.536 59 K N 1.025 121.609 120.400 0.307 0.000 2.089 59 K HA -0.243 4.075 4.320 -0.003 0.000 0.210 59 K C 1.643 178.333 176.600 0.151 0.000 1.048 59 K CA 1.882 58.306 56.287 0.228 0.000 0.926 59 K CB -0.561 32.071 32.500 0.220 0.000 0.714 59 K HN 0.224 nan 8.250 nan 0.000 0.448 60 I N 0.504 121.137 120.570 0.104 0.000 2.286 60 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 60 I C 2.231 178.333 176.117 -0.026 0.000 1.104 60 I CA 0.604 61.917 61.300 0.022 0.000 1.397 60 I CB 0.025 38.032 38.000 0.011 0.000 1.072 60 I HN -0.017 nan 8.210 nan 0.000 0.417 61 V N 0.953 120.828 119.914 -0.064 0.000 2.358 61 V HA -0.246 3.872 4.120 -0.003 0.000 0.246 61 V C 2.318 178.394 176.094 -0.029 0.000 1.047 61 V CA 1.552 63.810 62.300 -0.070 0.000 1.035 61 V CB -0.420 31.304 31.823 -0.165 0.000 0.658 61 V HN 0.357 nan 8.190 nan 0.000 0.452 62 L N -0.117 121.101 121.223 -0.008 0.000 2.093 62 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 62 L C 2.438 179.339 176.870 0.051 0.000 1.085 62 L CA 1.490 56.228 54.840 -0.170 0.000 0.755 62 L CB -0.540 41.386 42.059 -0.222 0.000 0.904 62 L HN 0.328 nan 8.230 nan 0.000 0.435 63 S N -0.846 114.925 115.700 0.119 0.000 2.489 63 S HA -0.158 4.310 4.470 -0.003 0.000 0.228 63 S C 1.758 176.346 174.600 -0.021 0.000 0.995 63 S CA 0.740 58.965 58.200 0.042 0.000 0.934 63 S CB 0.078 63.249 63.200 -0.047 0.000 0.771 63 S HN 0.400 nan 8.310 nan 0.000 0.522 64 Q N 1.346 121.140 119.800 -0.010 0.000 2.297 64 Q HA 0.033 4.371 4.340 -0.003 0.000 0.203 64 Q C 0.771 176.753 176.000 -0.030 0.000 0.931 64 Q CA 0.567 56.356 55.803 -0.024 0.000 0.885 64 Q CB -0.153 28.578 28.738 -0.012 0.000 0.991 64 Q HN 0.568 nan 8.270 nan 0.000 0.498 65 H N 1.637 120.609 119.070 -0.163 0.000 3.082 65 H HA -0.006 4.549 4.556 -0.002 0.000 0.275 65 H C 1.088 176.377 175.328 -0.065 0.000 1.032 65 H CA 0.427 56.311 56.048 -0.273 0.000 1.477 65 H CB 1.146 30.645 29.762 -0.439 0.000 1.520 65 H HN 0.263 nan 8.280 nan 0.000 0.521 66 V N 4.103 123.775 119.914 -0.404 0.000 2.261 66 V HA -0.232 3.887 4.120 -0.003 0.000 0.246 66 V C 2.369 178.373 176.094 -0.150 0.000 1.047 66 V CA 2.480 64.654 62.300 -0.209 0.000 1.015 66 V CB -0.559 31.151 31.823 -0.187 0.000 0.642 66 V HN 0.820 nan 8.190 nan 0.000 0.446 67 S N -0.628 114.875 115.700 -0.328 0.000 2.365 67 S HA -0.307 4.161 4.470 -0.003 0.000 0.225 67 S C 1.966 176.705 174.600 0.231 0.000 1.039 67 S CA 2.269 60.444 58.200 -0.041 0.000 1.033 67 S CB -0.982 62.234 63.200 0.026 0.000 0.887 67 S HN 0.770 nan 8.310 nan 0.000 0.447 68 F N 2.598 122.726 119.950 0.296 0.000 2.063 68 F HA -0.239 4.287 4.527 -0.002 0.000 0.297 68 F C 2.265 178.194 175.800 0.215 0.000 1.099 68 F CA 1.845 59.975 58.000 0.216 0.000 1.220 68 F CB -1.002 38.101 39.000 0.172 0.000 0.972 68 F HN 0.299 nan 8.300 nan 0.000 0.487 69 A N -0.246 122.744 122.820 0.283 0.000 2.239 69 A HA -0.086 4.233 4.320 -0.003 0.000 0.209 69 A C 1.755 179.375 177.584 0.061 0.000 1.171 69 A CA 1.141 53.322 52.037 0.241 0.000 0.768 69 A CB -0.845 18.416 19.000 0.435 0.000 0.790 69 A HN 0.540 nan 8.150 nan 0.000 0.478 70 N N -0.937 117.756 118.700 -0.012 0.000 2.300 70 N HA -0.065 4.674 4.740 -0.003 0.000 0.179 70 N C 0.998 176.383 175.510 -0.208 0.000 1.016 70 N CA 1.193 54.159 53.050 -0.140 0.000 0.876 70 N CB -0.400 37.931 38.487 -0.261 0.000 0.979 70 N HN 0.695 nan 8.380 nan 0.000 0.432 71 Y N 0.795 120.939 120.300 -0.261 0.000 2.516 71 Y HA 0.164 4.714 4.550 -0.001 0.000 0.291 71 Y C 1.161 176.938 175.900 -0.206 0.000 1.131 71 Y CA 0.034 57.976 58.100 -0.263 0.000 1.281 71 Y CB 0.145 38.400 38.460 -0.342 0.000 1.013 71 Y HN 0.027 nan 8.280 nan 0.000 0.554 72 I N -3.269 117.245 120.570 -0.093 0.000 2.865 72 I HA 0.496 4.665 4.170 -0.003 0.000 0.302 72 I C -0.375 175.714 176.117 -0.047 0.000 1.140 72 I CA -1.518 59.731 61.300 -0.085 0.000 1.021 72 I CB 1.640 39.476 38.000 -0.273 0.000 1.233 72 I HN -0.356 nan 8.210 nan 0.000 0.427 73 R N 2.807 123.305 120.500 -0.003 0.000 2.740 73 R HA 0.059 4.398 4.340 -0.003 0.000 0.263 73 R C 1.121 177.476 176.300 0.092 0.000 0.997 73 R CA 0.749 56.872 56.100 0.037 0.000 1.108 73 R CB 0.613 30.938 30.300 0.041 0.000 0.969 73 R HN 0.973 nan 8.270 nan 0.000 0.431 74 A N 1.819 124.724 122.820 0.142 0.000 1.930 74 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 74 A C 2.143 179.893 177.584 0.276 0.000 1.175 74 A CA 1.846 54.035 52.037 0.253 0.000 0.627 74 A CB -0.494 18.607 19.000 0.167 0.000 0.815 74 A HN 0.836 nan 8.150 nan 0.000 0.443 75 S N 0.351 116.173 115.700 0.203 0.000 2.440 75 S HA -0.190 4.278 4.470 -0.003 0.000 0.238 75 S C 1.082 175.852 174.600 0.282 0.000 1.010 75 S CA 1.441 59.784 58.200 0.238 0.000 0.972 75 S CB -0.569 62.798 63.200 0.280 0.000 0.774 75 S HN 0.500 nan 8.310 nan 0.000 0.501 76 D N 0.527 121.085 120.400 0.264 0.000 2.384 76 D HA 0.059 4.698 4.640 -0.003 0.000 0.222 76 D C 0.916 177.228 176.300 0.020 0.000 0.976 76 D CA 0.508 54.629 54.000 0.201 0.000 0.915 76 D CB -0.387 40.391 40.800 -0.037 0.000 0.896 76 D HN 0.469 nan 8.370 nan 0.000 0.523 77 F N 0.816 120.813 119.950 0.078 0.000 2.416 77 F HA 0.053 4.577 4.527 -0.003 0.000 0.296 77 F C 2.242 178.029 175.800 -0.021 0.000 1.099 77 F CA 0.428 58.466 58.000 0.064 0.000 1.427 77 F CB 0.051 39.093 39.000 0.071 0.000 1.079 77 F HN -0.162 nan 8.300 nan 0.000 0.536 78 K N -0.134 120.249 120.400 -0.029 0.000 2.103 78 K HA -0.224 4.094 4.320 -0.003 0.000 0.207 78 K C 1.681 178.110 176.600 -0.285 0.000 1.048 78 K CA 1.906 58.040 56.287 -0.255 0.000 0.930 78 K CB -0.294 31.867 32.500 -0.565 0.000 0.716 78 K HN 0.264 nan 8.250 nan 0.000 0.444 79 Y N 0.479 120.822 120.300 0.073 0.000 2.347 79 Y HA 0.058 4.607 4.550 -0.003 0.000 0.294 79 Y C 2.171 178.175 175.900 0.173 0.000 1.117 79 Y CA 0.186 58.313 58.100 0.045 0.000 1.184 79 Y CB -0.263 38.039 38.460 -0.263 0.000 1.047 79 Y HN -0.059 nan 8.280 nan 0.000 0.546 80 I N 0.419 121.121 120.570 0.219 0.000 2.264 80 I HA -0.320 3.848 4.170 -0.003 0.000 0.248 80 I C 1.477 177.750 176.117 0.260 0.000 1.111 80 I CA 1.664 63.096 61.300 0.220 0.000 1.382 80 I CB -0.372 37.657 38.000 0.048 0.000 1.060 80 I HN 0.230 nan 8.210 nan 0.000 0.418 81 D N 0.480 121.033 120.400 0.255 0.000 2.271 81 D HA -0.162 4.477 4.640 -0.003 0.000 0.207 81 D C 1.971 178.389 176.300 0.196 0.000 0.983 81 D CA 1.749 55.889 54.000 0.233 0.000 0.878 81 D CB -0.191 40.731 40.800 0.203 0.000 0.920 81 D HN 0.423 nan 8.370 nan 0.000 0.479 82 T N -1.835 112.797 114.554 0.130 0.000 3.194 82 T HA 0.080 4.429 4.350 -0.003 0.000 0.251 82 T C 1.077 175.663 174.700 -0.189 0.000 1.132 82 T CA -0.201 61.742 62.100 -0.262 0.000 1.028 82 T CB -0.391 68.274 68.868 -0.339 0.000 0.976 82 T HN 0.075 nan 8.240 nan 0.000 0.535 83 I N 3.124 123.729 120.570 0.059 0.000 2.270 83 I HA 0.099 4.267 4.170 -0.003 0.000 0.300 83 I C 0.617 176.820 176.117 0.144 0.000 1.186 83 I CA -0.385 60.909 61.300 -0.011 0.000 1.431 83 I CB 0.289 38.279 38.000 -0.017 0.000 1.485 83 I HN 0.140 nan 8.210 nan 0.000 0.650 84 D N 4.232 124.746 120.400 0.189 0.000 2.116 84 D HA -0.157 4.481 4.640 -0.003 0.000 0.193 84 D C 0.970 177.484 176.300 0.357 0.000 0.998 84 D CA 1.655 55.864 54.000 0.348 0.000 0.836 84 D CB 0.303 41.400 40.800 0.494 0.000 0.951 84 D HN 0.439 nan 8.370 nan 0.000 0.449 85 K N -0.392 120.075 120.400 0.111 0.000 2.542 85 K HA 0.471 4.790 4.320 -0.003 0.000 0.259 85 K C -1.825 174.471 176.600 -0.506 0.000 0.932 85 K CA -0.490 55.760 56.287 -0.063 0.000 0.820 85 K CB 1.711 34.235 32.500 0.040 0.000 1.345 85 K HN -0.163 nan 8.250 nan 0.000 0.432 86 I N 3.113 123.167 120.570 -0.860 0.000 2.478 86 I HA 0.310 4.478 4.170 -0.003 0.000 0.287 86 I C -1.038 174.725 176.117 -0.590 0.000 1.042 86 I CA -0.818 59.840 61.300 -1.071 0.000 1.067 86 I CB 2.067 39.052 38.000 -1.690 0.000 1.233 86 I HN 0.381 nan 8.210 nan 0.000 0.431 87 K N 5.491 125.536 120.400 -0.591 0.000 2.397 87 K HA 0.685 5.004 4.320 -0.003 0.000 0.253 87 K C -1.629 174.489 176.600 -0.804 0.000 0.932 87 K CA -0.516 55.474 56.287 -0.494 0.000 0.795 87 K CB 1.960 34.273 32.500 -0.311 0.000 1.159 87 K HN 0.308 nan 8.250 nan 0.000 0.424 88 V N 4.432 123.557 119.914 -1.315 0.000 2.459 88 V HA 0.475 4.593 4.120 -0.003 0.000 0.295 88 V C -0.684 174.761 176.094 -1.081 0.000 1.029 88 V CA -0.663 60.862 62.300 -1.293 0.000 0.874 88 V CB 1.600 32.368 31.823 -1.758 0.000 0.985 88 V HN 0.773 nan 8.190 nan 0.000 0.438 89 E N 4.204 123.964 120.200 -0.732 0.000 2.218 89 E HA 0.301 4.650 4.350 -0.003 0.000 0.263 89 E C -1.489 174.902 176.600 -0.350 0.000 0.879 89 E CA -0.554 55.539 56.400 -0.511 0.000 0.762 89 E CB 2.111 31.657 29.700 -0.257 0.000 1.166 89 E HN 0.564 nan 8.360 nan 0.000 0.415 90 W N 4.252 125.559 121.300 0.011 0.000 2.335 90 W HA 0.201 4.859 4.660 -0.003 0.000 0.306 90 W C 1.166 177.685 176.519 0.001 0.000 1.216 90 W CA -0.668 56.716 57.345 0.064 0.000 1.237 90 W CB 0.556 30.068 29.460 0.087 0.000 1.243 90 W HN 0.594 nan 8.180 nan 0.000 0.493 91 L N 3.306 124.603 121.223 0.123 0.000 2.217 91 L HA -0.136 4.203 4.340 -0.003 0.000 0.211 91 L C 2.336 179.233 176.870 0.046 0.000 1.107 91 L CA 0.972 55.727 54.840 -0.143 0.000 0.783 91 L CB -0.924 40.695 42.059 -0.733 0.000 0.919 91 L HN 0.502 nan 8.230 nan 0.000 0.442 92 A N 0.194 123.116 122.820 0.170 0.000 2.234 92 A HA -0.096 4.222 4.320 -0.003 0.000 0.216 92 A C 2.196 179.886 177.584 0.177 0.000 1.167 92 A CA 1.096 53.259 52.037 0.211 0.000 0.698 92 A CB -0.474 18.630 19.000 0.174 0.000 0.779 92 A HN 0.423 nan 8.150 nan 0.000 0.475 93 L N -0.599 120.722 121.223 0.164 0.000 2.249 93 L HA -0.016 4.323 4.340 -0.003 0.000 0.207 93 L C 1.161 178.103 176.870 0.121 0.000 1.090 93 L CA 0.739 55.659 54.840 0.133 0.000 0.802 93 L CB -0.244 41.894 42.059 0.131 0.000 0.947 93 L HN 0.587 nan 8.230 nan 0.000 0.453 94 E N 1.172 121.452 120.200 0.134 0.000 2.280 94 E HA 0.297 4.645 4.350 -0.003 0.000 0.279 94 E C -0.310 176.418 176.600 0.214 0.000 1.325 94 E CA -0.007 56.476 56.400 0.139 0.000 1.486 94 E CB 0.152 29.916 29.700 0.107 0.000 1.466 94 E HN 0.211 nan 8.360 nan 0.000 0.473 95 S N 1.127 116.930 115.700 0.171 0.000 2.681 95 S HA -0.130 4.339 4.470 -0.003 0.000 0.857 95 S C 0.468 175.153 174.600 0.141 0.000 0.789 95 S CA -0.050 58.233 58.200 0.138 0.000 1.578 95 S CB -0.988 62.276 63.200 0.106 0.000 1.138 95 S HN 0.705 nan 8.310 nan 0.000 0.226 96 E N 2.793 123.040 120.200 0.080 0.000 2.526 96 E HA -0.134 4.214 4.350 -0.003 0.000 0.205 96 E C 1.070 177.681 176.600 0.018 0.000 1.104 96 E CA 0.854 57.292 56.400 0.063 0.000 0.899 96 E CB -0.228 29.498 29.700 0.043 0.000 0.838 96 E HN 0.641 nan 8.360 nan 0.000 0.564 97 M N 0.392 119.961 119.600 -0.053 0.000 2.628 97 M HA 0.165 4.643 4.480 -0.003 0.000 0.232 97 M C -0.998 175.123 176.300 -0.298 0.000 1.128 97 M CA 0.258 55.429 55.300 -0.213 0.000 1.040 97 M CB -0.045 32.340 32.600 -0.358 0.000 1.608 97 M HN 0.045 nan 8.290 nan 0.000 0.507 98 Y N -0.686 119.641 120.300 0.044 0.000 2.425 98 Y HA 0.343 4.891 4.550 -0.003 0.000 0.344 98 Y C -0.210 175.727 175.900 0.061 0.000 0.969 98 Y CA -2.178 55.954 58.100 0.053 0.000 1.052 98 Y CB 0.927 39.427 38.460 0.067 0.000 1.215 98 Y HN -0.126 nan 8.280 nan 0.000 0.451 99 D N 1.190 121.750 120.400 0.267 0.000 2.417 99 D HA -0.045 4.594 4.640 -0.003 0.000 0.250 99 D C 1.357 177.756 176.300 0.165 0.000 1.166 99 D CA 0.742 54.845 54.000 0.172 0.000 0.881 99 D CB 1.553 42.441 40.800 0.145 0.000 1.164 99 D HN 0.758 nan 8.370 nan 0.000 0.467 100 T N 3.653 118.281 114.554 0.124 0.000 2.751 100 T HA -0.253 4.095 4.350 -0.003 0.000 0.268 100 T C 1.546 176.300 174.700 0.091 0.000 1.045 100 T CA 1.570 63.725 62.100 0.091 0.000 1.142 100 T CB 0.035 68.934 68.868 0.053 0.000 0.851 100 T HN 0.441 nan 8.240 nan 0.000 0.474 101 R N 0.693 121.268 120.500 0.126 0.000 2.310 101 R HA 0.161 4.499 4.340 -0.003 0.000 0.202 101 R C -0.129 176.337 176.300 0.277 0.000 0.933 101 R CA -0.058 56.154 56.100 0.186 0.000 1.054 101 R CB 0.229 30.628 30.300 0.165 0.000 0.985 101 R HN 0.415 nan 8.270 nan 0.000 0.489 102 D N 0.918 121.443 120.400 0.207 0.000 2.264 102 D HA 0.276 4.915 4.640 -0.003 0.000 0.249 102 D C -0.113 176.331 176.300 0.240 0.000 1.070 102 D CA 0.242 54.292 54.000 0.082 0.000 0.912 102 D CB 1.042 41.875 40.800 0.055 0.000 1.193 102 D HN -0.091 nan 8.370 nan 0.000 0.427 103 F N -1.974 118.087 119.950 0.185 0.000 2.799 103 F HA 0.453 4.978 4.527 -0.003 0.000 0.316 103 F C -1.236 174.614 175.800 0.083 0.000 1.155 103 F CA -1.293 56.791 58.000 0.141 0.000 0.916 103 F CB 0.583 39.751 39.000 0.280 0.000 1.294 103 F HN 0.199 nan 8.300 nan 0.000 0.447 104 S N 1.042 116.946 115.700 0.340 0.000 2.568 104 S HA 0.903 5.372 4.470 -0.003 0.000 0.293 104 S C -1.274 173.416 174.600 0.150 0.000 1.089 104 S CA -0.741 57.615 58.200 0.261 0.000 0.945 104 S CB 1.967 65.188 63.200 0.035 0.000 1.077 104 S HN 0.804 nan 8.310 nan 0.000 0.485 105 I N 1.997 122.677 120.570 0.183 0.000 2.439 105 I HA 0.325 4.493 4.170 -0.003 0.000 0.285 105 I C -0.621 175.454 176.117 -0.069 0.000 1.021 105 I CA -0.440 60.813 61.300 -0.078 0.000 1.091 105 I CB 2.272 40.273 38.000 0.002 0.000 1.242 105 I HN 0.659 nan 8.210 nan 0.000 0.439 106 T N 5.837 120.207 114.554 -0.306 0.000 2.795 106 T HA 0.598 4.946 4.350 -0.003 0.000 0.282 106 T C -0.538 173.894 174.700 -0.447 0.000 0.980 106 T CA -0.285 61.700 62.100 -0.191 0.000 1.012 106 T CB 0.805 69.576 68.868 -0.162 0.000 0.936 106 T HN 0.120 nan 8.240 nan 0.000 0.457 107 F N 1.192 121.040 119.950 -0.170 0.000 2.538 107 F HA 0.422 4.947 4.527 -0.003 0.000 0.325 107 F C 0.593 176.221 175.800 -0.286 0.000 1.066 107 F CA -1.024 56.777 58.000 -0.333 0.000 0.946 107 F CB 1.659 40.434 39.000 -0.375 0.000 1.199 107 F HN 0.519 nan 8.300 nan 0.000 0.473 108 H N 3.018 121.878 119.070 -0.350 0.000 2.727 108 H HA 0.395 4.950 4.556 -0.003 0.000 0.330 108 H C -1.728 173.358 175.328 -0.403 0.000 0.986 108 H CA -0.683 55.213 56.048 -0.254 0.000 1.251 108 H CB 0.971 30.671 29.762 -0.104 0.000 1.493 108 H HN 0.491 nan 8.280 nan 0.000 0.515 109 F N 3.598 123.290 119.950 -0.429 0.000 2.443 109 F HA 0.152 4.677 4.527 -0.003 0.000 0.335 109 F C 1.006 176.437 175.800 -0.615 0.000 1.104 109 F CA -0.940 56.824 58.000 -0.394 0.000 1.013 109 F CB 1.042 39.937 39.000 -0.174 0.000 1.136 109 F HN 0.635 nan 8.300 nan 0.000 0.470 110 H N 0.466 119.464 119.070 -0.120 0.000 2.507 110 H HA 0.495 5.049 4.556 -0.002 0.000 0.294 110 H C 0.781 176.074 175.328 -0.060 0.000 1.064 110 H CA -0.932 55.061 56.048 -0.092 0.000 1.138 110 H CB -0.502 29.296 29.762 0.061 0.000 1.515 110 H HN 0.819 nan 8.280 nan 0.000 0.547 111 G N 0.397 109.127 108.800 -0.117 0.000 2.707 111 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.279 111 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.279 111 G C -0.429 174.610 174.900 0.232 0.000 1.345 111 G CA 0.335 45.330 45.100 -0.176 0.000 0.912 111 G HN 0.561 nan 8.290 nan 0.000 0.563 112 I N -1.172 119.521 120.570 0.206 0.000 2.918 112 I HA 0.227 4.396 4.170 -0.003 0.000 0.301 112 I C -0.296 175.915 176.117 0.157 0.000 1.312 112 I CA -1.024 60.417 61.300 0.234 0.000 1.007 112 I CB 2.033 40.218 38.000 0.308 0.000 1.281 112 I HN 0.442 nan 8.210 nan 0.000 0.440 113 E N 2.489 122.763 120.200 0.124 0.000 2.480 113 E HA 0.062 4.411 4.350 -0.003 0.000 0.258 113 E C 0.900 177.554 176.600 0.090 0.000 0.984 113 E CA 1.066 57.519 56.400 0.088 0.000 0.930 113 E CB 0.533 30.276 29.700 0.072 0.000 0.936 113 E HN 0.877 nan 8.360 nan 0.000 0.466 114 G N 4.103 112.945 108.800 0.069 0.000 2.379 114 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.297 114 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.297 114 G C 0.524 175.471 174.900 0.079 0.000 1.004 114 G CA 1.203 46.340 45.100 0.062 0.000 0.921 114 G HN 0.648 nan 8.290 nan 0.000 0.511 115 D N -2.502 117.962 120.400 0.105 0.000 1.903 115 D HA 0.158 4.796 4.640 -0.003 0.000 0.387 115 D C -0.174 176.210 176.300 0.141 0.000 1.124 115 D CA -0.042 54.028 54.000 0.116 0.000 1.078 115 D CB 0.071 40.971 40.800 0.168 0.000 1.882 115 D HN 0.218 nan 8.370 nan 0.000 0.529 116 F N 2.079 122.015 119.950 -0.023 0.000 2.499 116 F HA 0.574 5.100 4.527 -0.002 0.000 0.333 116 F C -0.079 175.694 175.800 -0.045 0.000 1.138 116 F CA -1.121 56.818 58.000 -0.103 0.000 0.945 116 F CB 1.340 40.313 39.000 -0.045 0.000 1.181 116 F HN -0.303 nan 8.300 nan 0.000 0.435 117 K N 2.684 122.970 120.400 -0.190 0.000 2.234 117 K HA 0.069 4.387 4.320 -0.003 0.000 0.251 117 K C 0.026 176.270 176.600 -0.593 0.000 1.011 117 K CA 0.052 56.161 56.287 -0.298 0.000 0.889 117 K CB 0.350 32.738 32.500 -0.187 0.000 1.011 117 K HN 0.640 nan 8.250 nan 0.000 0.505 118 E N 2.277 122.286 120.200 -0.319 0.000 2.227 118 E HA 0.094 4.443 4.350 -0.003 0.000 0.282 118 E C -1.035 175.437 176.600 -0.213 0.000 1.015 118 E CA -0.196 56.038 56.400 -0.276 0.000 0.823 118 E CB 0.845 30.492 29.700 -0.088 0.000 1.081 118 E HN 0.595 nan 8.360 nan 0.000 0.396 119 Q N 2.739 122.417 119.800 -0.203 0.000 2.707 119 Q HA 0.404 4.742 4.340 -0.003 0.000 0.307 119 Q C -1.216 174.832 176.000 0.079 0.000 0.934 119 Q CA -1.074 54.701 55.803 -0.047 0.000 0.753 119 Q CB 1.585 30.280 28.738 -0.072 0.000 1.478 119 Q HN 0.401 nan 8.270 nan 0.000 0.458 120 Q N 0.886 120.773 119.800 0.146 0.000 2.275 120 Q HA 0.531 4.869 4.340 -0.003 0.000 0.258 120 Q C -2.002 174.078 176.000 0.133 0.000 0.960 120 Q CA -0.486 55.437 55.803 0.201 0.000 0.801 120 Q CB 2.361 31.236 28.738 0.229 0.000 1.302 120 Q HN 0.541 nan 8.270 nan 0.000 0.433 121 V N 2.386 122.403 119.914 0.173 0.000 2.581 121 V HA 0.647 4.766 4.120 -0.003 0.000 0.303 121 V C -0.302 175.891 176.094 0.165 0.000 1.041 121 V CA -0.612 61.734 62.300 0.076 0.000 0.907 121 V CB 1.979 33.702 31.823 -0.167 0.000 0.994 121 V HN 0.843 nan 8.190 nan 0.000 0.442 122 T N 3.928 118.540 114.554 0.098 0.000 2.864 122 T HA 0.375 4.723 4.350 -0.003 0.000 0.299 122 T C -0.401 174.357 174.700 0.097 0.000 1.011 122 T CA -0.526 61.645 62.100 0.117 0.000 0.975 122 T CB 0.977 69.866 68.868 0.036 0.000 0.962 122 T HN 0.699 nan 8.240 nan 0.000 0.448 123 K N 2.613 123.121 120.400 0.180 0.000 2.118 123 K HA 0.678 4.997 4.320 -0.003 0.000 0.267 123 K C -0.929 175.634 176.600 -0.061 0.000 0.991 123 K CA -0.603 55.688 56.287 0.008 0.000 0.916 123 K CB 0.872 33.349 32.500 -0.038 0.000 1.041 123 K HN 0.304 nan 8.250 nan 0.000 0.455 124 V N 4.734 124.454 119.914 -0.323 0.000 2.495 124 V HA 0.455 4.573 4.120 -0.003 0.000 0.298 124 V C -1.100 174.649 176.094 -0.573 0.000 1.031 124 V CA -0.735 61.401 62.300 -0.273 0.000 0.871 124 V CB 1.049 32.774 31.823 -0.164 0.000 0.988 124 V HN 0.603 nan 8.190 nan 0.000 0.432 125 F N 3.893 123.695 119.950 -0.245 0.000 2.477 125 F HA 0.701 5.226 4.527 -0.002 0.000 0.335 125 F C 0.285 175.840 175.800 -0.408 0.000 1.130 125 F CA -0.428 57.367 58.000 -0.342 0.000 0.948 125 F CB 1.869 40.520 39.000 -0.582 0.000 1.154 125 F HN 0.546 nan 8.300 nan 0.000 0.439 126 Q N 2.606 122.394 119.800 -0.021 0.000 2.462 126 Q HA 0.680 5.018 4.340 -0.003 0.000 0.285 126 Q C -1.415 174.640 176.000 0.092 0.000 1.035 126 Q CA -1.085 54.732 55.803 0.024 0.000 0.799 126 Q CB 2.811 31.599 28.738 0.083 0.000 1.452 126 Q HN 0.557 nan 8.270 nan 0.000 0.404 127 I N 1.102 121.736 120.570 0.106 0.000 2.612 127 I HA 0.367 4.535 4.170 -0.003 0.000 0.295 127 I C -0.272 175.901 176.117 0.093 0.000 1.011 127 I CA -0.792 60.577 61.300 0.115 0.000 1.326 127 I CB 0.900 38.970 38.000 0.115 0.000 1.427 127 I HN 0.359 nan 8.210 nan 0.000 0.537 128 K N 5.094 125.545 120.400 0.085 0.000 2.427 128 K HA 0.334 4.652 4.320 -0.003 0.000 0.252 128 K C -0.882 175.750 176.600 0.053 0.000 0.931 128 K CA -0.984 55.338 56.287 0.059 0.000 0.793 128 K CB 2.050 34.576 32.500 0.044 0.000 1.211 128 K HN 0.440 nan 8.250 nan 0.000 0.426 129 K N 0.734 121.158 120.400 0.040 0.000 2.319 129 K HA 0.552 4.870 4.320 -0.003 0.000 0.265 129 K C 0.374 176.993 176.600 0.032 0.000 1.000 129 K CA -0.309 56.000 56.287 0.036 0.000 0.943 129 K CB 0.475 32.991 32.500 0.026 0.000 0.950 129 K HN 0.714 nan 8.250 nan 0.000 0.485 137 G N 2.132 110.970 108.800 0.065 0.000 3.307 137 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.686 137 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.686 137 G C -0.498 174.459 174.900 0.097 0.000 0.983 137 G CA -0.211 44.934 45.100 0.076 0.000 0.804 137 G HN 0.253 nan 8.290 nan 0.000 0.531 138 I N 2.459 123.092 120.570 0.106 0.000 2.566 138 I HA 0.680 4.848 4.170 -0.003 0.000 0.303 138 I C 0.608 176.828 176.117 0.172 0.000 0.983 138 I CA -1.304 60.081 61.300 0.142 0.000 1.235 138 I CB 1.249 39.332 38.000 0.139 0.000 1.386 138 I HN 0.671 nan 8.210 nan 0.000 0.494 139 L N 6.167 127.531 121.223 0.235 0.000 2.349 139 L HA 0.425 4.763 4.340 -0.003 0.000 0.275 139 L C -0.085 177.032 176.870 0.411 0.000 1.115 139 L CA 0.563 55.578 54.840 0.293 0.000 0.820 139 L CB 1.146 43.398 42.059 0.321 0.000 1.135 139 L HN 0.774 nan 8.230 nan 0.000 0.445 140 T N 0.707 115.472 114.554 0.352 0.000 2.841 140 T HA 0.730 5.078 4.350 -0.003 0.000 0.296 140 T C -0.688 174.147 174.700 0.225 0.000 1.166 140 T CA -0.659 61.608 62.100 0.278 0.000 1.007 140 T CB 1.466 70.361 68.868 0.045 0.000 1.253 140 T HN 0.680 nan 8.240 nan 0.000 0.511 141 S N -0.535 115.174 115.700 0.015 0.000 2.564 141 S HA 0.608 5.076 4.470 -0.003 0.000 0.274 141 S C -1.443 173.034 174.600 -0.205 0.000 1.124 141 S CA -0.631 57.470 58.200 -0.165 0.000 0.869 141 S CB 1.937 65.072 63.200 -0.108 0.000 1.105 141 S HN 0.958 nan 8.310 nan 0.000 0.472 142 E N 2.171 122.242 120.200 -0.215 0.000 2.231 142 E HA 0.586 4.935 4.350 -0.003 0.000 0.277 142 E C -2.586 173.930 176.600 -0.140 0.000 0.999 142 E CA -2.248 54.062 56.400 -0.150 0.000 0.827 142 E CB 1.122 30.755 29.700 -0.113 0.000 1.101 142 E HN 0.327 nan 8.360 nan 0.000 0.393 143 P HA 0.042 nan 4.420 nan 0.000 0.271 143 P C -1.333 175.951 177.300 -0.026 0.000 1.218 143 P CA -0.180 62.899 63.100 -0.035 0.000 0.780 143 P CB 0.682 32.380 31.700 -0.003 0.000 0.901 144 V N 0.120 120.038 119.914 0.007 0.000 2.971 144 V HA 0.715 4.833 4.120 -0.003 0.000 0.309 144 V C -2.824 173.275 176.094 0.008 0.000 1.130 144 V CA -2.646 59.650 62.300 -0.007 0.000 0.964 144 V CB 1.548 33.357 31.823 -0.023 0.000 1.029 144 V HN 0.287 nan 8.190 nan 0.000 0.427 145 P HA 0.756 nan 4.420 nan 0.000 0.276 145 P C -0.766 176.502 177.300 -0.052 0.000 1.244 145 P CA -0.381 62.719 63.100 -0.000 0.000 0.801 145 P CB 1.153 32.849 31.700 -0.008 0.000 1.006 146 I N -0.654 119.921 120.570 0.008 0.000 2.771 146 I HA 0.134 4.302 4.170 -0.003 0.000 0.291 146 I C -1.227 174.951 176.117 0.102 0.000 1.527 146 I CA -0.651 60.623 61.300 -0.043 0.000 1.024 146 I CB 1.950 39.802 38.000 -0.246 0.000 1.388 146 I HN 0.154 nan 8.210 nan 0.000 0.447 147 E N 6.184 126.405 120.200 0.035 0.000 1.893 147 E HA 0.102 4.450 4.350 -0.003 0.000 0.269 147 E C -1.380 175.231 176.600 0.018 0.000 1.129 147 E CA -0.297 56.140 56.400 0.061 0.000 0.904 147 E CB 0.221 29.923 29.700 0.003 0.000 1.077 147 E HN 0.288 nan 8.360 nan 0.000 0.407 148 W N 3.430 124.502 121.300 -0.380 0.000 2.293 148 W HA 0.012 4.670 4.660 -0.003 0.000 0.342 148 W C -1.663 174.428 176.519 -0.713 0.000 1.274 148 W CA -1.119 55.746 57.345 -0.799 0.000 1.290 148 W CB -0.741 28.417 29.460 -0.503 0.000 1.176 148 W HN 0.358 nan 8.180 nan 0.000 0.570 149 P HA -0.136 nan 4.420 nan 0.000 0.267 149 P C 0.581 177.673 177.300 -0.347 0.000 1.201 149 P CA 0.168 62.774 63.100 -0.824 0.000 0.775 149 P CB 0.492 31.150 31.700 -1.736 0.000 0.854 150 Q N 0.816 120.522 119.800 -0.157 0.000 2.488 150 Q HA -0.077 4.261 4.340 -0.003 0.000 0.211 150 Q C 1.117 177.128 176.000 0.018 0.000 0.967 150 Q CA 0.942 56.723 55.803 -0.037 0.000 0.926 150 Q CB -0.032 28.708 28.738 0.004 0.000 0.992 150 Q HN 0.421 nan 8.270 nan 0.000 0.506 151 S N -0.123 115.588 115.700 0.018 0.000 2.377 151 S HA -0.057 4.411 4.470 -0.003 0.000 0.223 151 S C 0.617 175.411 174.600 0.323 0.000 1.030 151 S CA 0.391 58.695 58.200 0.174 0.000 0.970 151 S CB -0.144 63.212 63.200 0.260 0.000 0.830 151 S HN 0.413 nan 8.310 nan 0.000 0.473 152 Y N 3.064 123.364 120.300 0.000 0.000 2.544 152 Y HA 0.113 4.662 4.550 -0.002 0.000 0.356 152 Y C 1.096 177.017 175.900 0.034 0.000 1.173 152 Y CA -1.197 56.937 58.100 0.056 0.000 1.318 152 Y CB -1.671 36.846 38.460 0.095 0.000 1.207 152 Y HN 0.175 nan 8.280 nan 0.000 0.490 153 D N -0.456 120.037 120.400 0.154 0.000 2.097 153 D HA -0.168 4.471 4.640 -0.003 0.000 0.197 153 D C 2.273 178.596 176.300 0.038 0.000 0.984 153 D CA 1.743 55.779 54.000 0.059 0.000 0.826 153 D CB -0.262 40.563 40.800 0.042 0.000 0.973 153 D HN 0.358 nan 8.370 nan 0.000 0.460 154 S N 1.266 117.000 115.700 0.056 0.000 2.368 154 S HA -0.225 4.243 4.470 -0.003 0.000 0.226 154 S C 1.893 176.503 174.600 0.017 0.000 1.044 154 S CA 1.465 59.684 58.200 0.033 0.000 1.062 154 S CB -0.963 62.260 63.200 0.038 0.000 0.931 154 S HN 0.510 nan 8.310 nan 0.000 0.440 155 I N -0.576 120.008 120.570 0.024 0.000 3.862 155 I HA 0.379 4.548 4.170 -0.003 0.000 0.328 155 I C 0.077 176.165 176.117 -0.048 0.000 1.474 155 I CA -0.606 60.698 61.300 0.006 0.000 1.215 155 I CB -0.524 37.477 38.000 0.002 0.000 1.183 155 I HN 0.055 nan 8.210 nan 0.000 0.413 156 N N 3.465 122.094 118.700 -0.118 0.000 2.444 156 N HA 0.224 4.962 4.740 -0.003 0.000 0.271 156 N C -1.418 173.892 175.510 -0.333 0.000 1.069 156 N CA -1.774 51.039 53.050 -0.395 0.000 0.965 156 N CB 1.645 39.932 38.487 -0.332 0.000 1.092 156 N HN 0.057 nan 8.380 nan 0.000 0.476 157 P HA -0.107 nan 4.420 nan 0.000 0.215 157 P C -0.088 177.139 177.300 -0.121 0.000 1.157 157 P CA 1.305 64.336 63.100 -0.115 0.000 0.868 157 P CB 0.329 31.977 31.700 -0.087 0.000 0.788 158 D N -0.489 119.772 120.400 -0.232 0.000 2.504 158 D HA 0.099 4.737 4.640 -0.003 0.000 0.243 158 D C 0.966 177.185 176.300 -0.135 0.000 1.203 158 D CA 0.148 54.054 54.000 -0.158 0.000 0.847 158 D CB -0.033 40.667 40.800 -0.166 0.000 0.973 158 D HN 0.127 nan 8.370 nan 0.000 0.490 159 L N 0.297 121.447 121.223 -0.121 0.000 3.515 159 L HA 0.305 4.644 4.340 -0.003 0.000 0.322 159 L C -0.237 176.602 176.870 -0.052 0.000 1.225 159 L CA 0.146 54.936 54.840 -0.084 0.000 1.104 159 L CB 0.892 42.897 42.059 -0.090 0.000 1.506 159 L HN -0.097 nan 8.230 nan 0.000 0.624 160 I N 0.385 120.928 120.570 -0.045 0.000 2.330 160 I HA 0.181 4.350 4.170 -0.003 0.000 0.289 160 I C 1.339 177.437 176.117 -0.032 0.000 1.001 160 I CA -0.373 60.914 61.300 -0.021 0.000 1.193 160 I CB 1.570 39.578 38.000 0.014 0.000 1.345 160 I HN -0.119 nan 8.210 nan 0.000 0.461 161 K N 2.903 123.286 120.400 -0.029 0.000 2.002 161 K HA -0.061 4.257 4.320 -0.003 0.000 0.209 161 K C 0.344 176.919 176.600 -0.042 0.000 1.048 161 K CA 1.468 57.735 56.287 -0.033 0.000 0.930 161 K CB 0.017 32.501 32.500 -0.025 0.000 0.714 161 K HN 0.560 nan 8.250 nan 0.000 0.438 162 D N 0.187 120.563 120.400 -0.040 0.000 2.620 162 D HA 0.090 4.728 4.640 -0.003 0.000 0.252 162 D C 0.268 176.530 176.300 -0.064 0.000 1.207 162 D CA -0.127 53.840 54.000 -0.054 0.000 0.884 162 D CB 1.211 41.986 40.800 -0.041 0.000 1.262 162 D HN -0.126 nan 8.370 nan 0.000 0.552 163 K N 2.482 122.812 120.400 -0.116 0.000 2.366 163 K HA 0.041 4.360 4.320 -0.003 0.000 0.198 163 K C 1.285 177.810 176.600 -0.126 0.000 1.044 163 K CA 0.234 56.418 56.287 -0.172 0.000 0.973 163 K CB 0.693 32.944 32.500 -0.414 0.000 0.767 163 K HN 0.338 nan 8.250 nan 0.000 0.475 164 R N 1.492 121.934 120.500 -0.095 0.000 2.280 164 R HA 0.056 4.394 4.340 -0.003 0.000 0.195 164 R C 0.787 177.063 176.300 -0.039 0.000 0.935 164 R CA 0.037 56.098 56.100 -0.065 0.000 1.033 164 R CB 0.119 30.382 30.300 -0.062 0.000 0.964 164 R HN 0.107 nan 8.270 nan 0.000 0.489 165 S N 1.670 117.349 115.700 -0.034 0.000 2.579 165 S HA 0.104 4.572 4.470 -0.003 0.000 0.275 165 S C -1.572 173.023 174.600 -0.010 0.000 1.345 165 S CA -1.218 56.970 58.200 -0.020 0.000 1.031 165 S CB 0.929 64.118 63.200 -0.017 0.000 0.892 165 S HN -0.103 nan 8.310 nan 0.000 0.529 166 P HA -0.097 nan 4.420 nan 0.000 0.217 166 P C 1.072 178.378 177.300 0.009 0.000 1.150 166 P CA 1.262 64.363 63.100 0.002 0.000 0.832 166 P CB 0.074 31.775 31.700 0.001 0.000 0.787 167 E N -0.077 120.128 120.200 0.008 0.000 2.481 167 E HA 0.028 4.376 4.350 -0.003 0.000 0.195 167 E C 1.998 178.611 176.600 0.021 0.000 1.047 167 E CA 0.852 57.260 56.400 0.014 0.000 0.867 167 E CB -1.029 28.677 29.700 0.010 0.000 0.858 167 E HN 0.175 nan 8.360 nan 0.000 0.513 168 G N 0.263 109.073 108.800 0.016 0.000 2.441 168 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.212 168 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.212 168 G C 1.564 176.496 174.900 0.053 0.000 1.164 168 G CA 0.367 45.481 45.100 0.022 0.000 0.811 168 G HN 0.220 nan 8.290 nan 0.000 0.535 169 K N 0.411 120.832 120.400 0.035 0.000 2.097 169 K HA -0.059 4.259 4.320 -0.003 0.000 0.206 169 K C 2.355 179.020 176.600 0.108 0.000 1.049 169 K CA 1.398 57.725 56.287 0.068 0.000 0.933 169 K CB -0.059 32.459 32.500 0.030 0.000 0.717 169 K HN 0.182 nan 8.250 nan 0.000 0.442 170 K N 1.181 121.621 120.400 0.068 0.000 1.977 170 K HA -0.177 4.142 4.320 -0.003 0.000 0.218 170 K C 1.850 178.494 176.600 0.072 0.000 1.051 170 K CA 1.841 58.163 56.287 0.058 0.000 0.953 170 K CB -0.031 32.491 32.500 0.037 0.000 0.727 170 K HN -0.108 nan 8.250 nan 0.000 0.445 171 K N -0.371 120.071 120.400 0.071 0.000 2.147 171 K HA -0.164 4.155 4.320 -0.003 0.000 0.205 171 K C 2.231 178.885 176.600 0.090 0.000 1.049 171 K CA 1.378 57.703 56.287 0.063 0.000 0.936 171 K CB -0.553 31.975 32.500 0.047 0.000 0.722 171 K HN 0.358 nan 8.250 nan 0.000 0.446 172 Y N 2.038 122.341 120.300 0.006 0.000 2.089 172 Y HA -0.205 4.344 4.550 -0.003 0.000 0.282 172 Y C 2.121 178.053 175.900 0.054 0.000 1.139 172 Y CA 1.561 59.671 58.100 0.017 0.000 1.123 172 Y CB -0.012 38.452 38.460 0.007 0.000 0.980 172 Y HN -0.088 nan 8.280 nan 0.000 0.493 173 R N 0.869 121.460 120.500 0.152 0.000 2.154 173 R HA -0.225 4.113 4.340 -0.003 0.000 0.248 173 R C 2.086 178.384 176.300 -0.005 0.000 1.155 173 R CA 1.758 57.895 56.100 0.063 0.000 0.979 173 R CB -0.890 29.466 30.300 0.093 0.000 0.869 173 R HN 0.626 nan 8.270 nan 0.000 0.452 174 Q N -0.997 118.806 119.800 0.004 0.000 1.965 174 Q HA -0.061 4.278 4.340 -0.003 0.000 0.200 174 Q C 2.172 178.177 176.000 0.009 0.000 0.981 174 Q CA 1.558 57.360 55.803 -0.002 0.000 0.834 174 Q CB -0.441 28.297 28.738 -0.001 0.000 0.900 174 Q HN 0.473 nan 8.270 nan 0.000 0.426 175 G N 0.477 109.293 108.800 0.027 0.000 2.501 175 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.220 175 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.220 175 G C 1.220 176.288 174.900 0.281 0.000 1.114 175 G CA 0.499 45.716 45.100 0.196 0.000 0.757 175 G HN 0.150 nan 8.290 nan 0.000 0.559 176 M N -0.147 119.487 119.600 0.056 0.000 2.630 176 M HA 0.160 4.638 4.480 -0.003 0.000 0.254 176 M C 1.912 178.364 176.300 0.253 0.000 1.092 176 M CA 0.618 55.992 55.300 0.123 0.000 1.087 176 M CB -0.172 32.378 32.600 -0.083 0.000 1.453 176 M HN 0.175 nan 8.290 nan 0.000 0.509 177 K N -0.673 119.819 120.400 0.153 0.000 2.353 177 K HA 0.065 4.383 4.320 -0.003 0.000 0.195 177 K C 0.898 177.611 176.600 0.189 0.000 1.031 177 K CA 0.130 56.471 56.287 0.090 0.000 1.079 177 K CB 0.413 32.907 32.500 -0.010 0.000 0.857 177 K HN 0.382 nan 8.250 nan 0.000 0.535 178 T N -1.645 113.034 114.554 0.208 0.000 2.788 178 T HA 0.108 4.457 4.350 -0.003 0.000 0.280 178 T C 1.252 176.018 174.700 0.110 0.000 0.984 178 T CA -0.743 61.444 62.100 0.145 0.000 0.972 178 T CB 0.889 69.853 68.868 0.159 0.000 1.039 178 T HN -0.164 nan 8.240 nan 0.000 0.530 179 I N -0.174 120.279 120.570 -0.195 0.000 2.546 179 I HA 0.018 4.187 4.170 -0.003 0.000 0.255 179 I C 1.600 177.402 176.117 -0.524 0.000 1.163 179 I CA 0.962 61.985 61.300 -0.461 0.000 1.457 179 I CB -0.859 36.773 38.000 -0.612 0.000 1.092 179 I HN 0.661 nan 8.210 nan 0.000 0.434 180 F N 0.808 120.517 119.950 -0.402 0.000 2.206 180 F HA 0.019 4.544 4.527 -0.003 0.000 0.298 180 F C 2.574 178.257 175.800 -0.196 0.000 1.090 180 F CA 1.059 58.699 58.000 -0.600 0.000 1.323 180 F CB -1.342 36.456 39.000 -2.003 0.000 1.028 180 F HN 0.089 nan 8.300 nan 0.000 0.492 181 G N -1.185 107.681 108.800 0.111 0.000 2.535 181 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.218 181 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.218 181 G C 1.321 176.354 174.900 0.221 0.000 1.122 181 G CA 0.323 45.696 45.100 0.456 0.000 0.769 181 G HN 0.513 nan 8.290 nan 0.000 0.549 182 W N 0.798 121.777 121.300 -0.536 0.000 2.436 182 W HA 0.195 4.854 4.660 -0.002 0.000 0.284 182 W C 1.522 177.828 176.519 -0.354 0.000 1.225 182 W CA 0.261 57.003 57.345 -1.005 0.000 1.271 182 W CB -0.254 28.229 29.460 -1.629 0.000 1.114 182 W HN 0.121 nan 8.180 nan 0.000 0.559 183 F N 0.549 120.368 119.950 -0.218 0.000 2.546 183 F HA 0.006 4.532 4.527 -0.002 0.000 0.298 183 F C 2.264 177.990 175.800 -0.125 0.000 1.120 183 F CA 1.312 59.141 58.000 -0.284 0.000 1.456 183 F CB -0.540 38.391 39.000 -0.116 0.000 1.088 183 F HN -0.172 nan 8.300 nan 0.000 0.572 184 R N -1.611 118.990 120.500 0.168 0.000 2.173 184 R HA -0.060 4.278 4.340 -0.003 0.000 0.208 184 R C 0.471 176.847 176.300 0.127 0.000 1.035 184 R CA -0.079 56.119 56.100 0.163 0.000 1.004 184 R CB -0.348 30.096 30.300 0.241 0.000 0.917 184 R HN 0.234 nan 8.270 nan 0.000 0.462 185 W N 2.179 123.461 121.300 -0.031 0.000 2.364 185 W HA -0.200 4.458 4.660 -0.003 0.000 0.343 185 W C 0.877 177.389 176.519 -0.011 0.000 1.237 185 W CA 1.642 59.015 57.345 0.047 0.000 1.319 185 W CB 0.680 30.211 29.460 0.119 0.000 1.179 185 W HN 0.079 nan 8.180 nan 0.000 0.578 186 T N 0.687 114.560 114.554 -1.135 0.000 3.051 186 T HA 0.239 4.587 4.350 -0.003 0.000 0.254 186 T C 1.213 174.983 174.700 -1.550 0.000 0.916 186 T CA 0.403 61.907 62.100 -0.992 0.000 0.894 186 T CB -0.012 68.569 68.868 -0.479 0.000 1.251 186 T HN 1.552 nan 8.240 nan 0.000 0.517 187 G N 1.636 109.281 108.800 -1.925 0.000 2.137 187 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.237 187 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.237 187 G C 0.403 175.110 174.900 -0.323 0.000 1.002 187 G CA 0.437 45.006 45.100 -0.886 0.000 0.702 187 G HN 0.601 nan 8.290 nan 0.000 0.515 188 L N -1.763 119.259 121.223 -0.336 0.000 2.920 188 L HA 0.362 4.701 4.340 -0.003 0.000 0.257 188 L C 0.826 177.629 176.870 -0.112 0.000 1.150 188 L CA 0.119 54.861 54.840 -0.164 0.000 0.959 188 L CB 0.588 42.555 42.059 -0.153 0.000 1.321 188 L HN 0.021 nan 8.230 nan 0.000 0.555 189 K N 0.433 120.757 120.400 -0.126 0.000 3.082 189 K HA 0.308 4.626 4.320 -0.003 0.000 0.203 189 K C -2.563 174.030 176.600 -0.011 0.000 1.177 189 K CA -1.831 54.424 56.287 -0.054 0.000 1.041 189 K CB 0.058 32.533 32.500 -0.042 0.000 1.312 189 K HN -0.177 nan 8.250 nan 0.000 0.526 190 P HA -0.057 nan 4.420 nan 0.000 0.261 190 P C 0.991 178.314 177.300 0.038 0.000 1.173 190 P CA 1.148 64.272 63.100 0.040 0.000 0.760 190 P CB 0.722 32.446 31.700 0.039 0.000 0.783 191 G N 2.924 111.753 108.800 0.048 0.000 2.267 191 G HA2 -0.355 3.604 3.960 -0.003 0.000 0.257 191 G HA3 -0.355 3.604 3.960 -0.003 0.000 0.257 191 G C 1.041 175.978 174.900 0.062 0.000 0.998 191 G CA 0.618 45.741 45.100 0.038 0.000 0.620 191 G HN 0.544 nan 8.290 nan 0.000 0.529 192 K N 0.745 121.191 120.400 0.077 0.000 2.242 192 K HA 0.193 4.512 4.320 -0.003 0.000 0.200 192 K C 1.614 178.326 176.600 0.187 0.000 1.050 192 K CA 1.031 57.386 56.287 0.113 0.000 0.981 192 K CB 0.101 32.645 32.500 0.074 0.000 0.795 192 K HN 0.770 nan 8.250 nan 0.000 0.477 193 E N 0.378 120.686 120.200 0.179 0.000 3.232 193 E HA 0.108 4.456 4.350 -0.003 0.000 0.248 193 E C -0.462 176.346 176.600 0.346 0.000 1.048 193 E CA -0.908 55.653 56.400 0.269 0.000 1.204 193 E CB 0.008 29.840 29.700 0.221 0.000 1.535 193 E HN -0.140 nan 8.360 nan 0.000 0.567 194 F N 1.897 122.067 119.950 0.365 0.000 2.572 194 F HA 0.152 4.679 4.527 -0.001 0.000 0.370 194 F C -2.109 173.900 175.800 0.347 0.000 1.103 194 F CA -1.668 56.546 58.000 0.357 0.000 1.286 194 F CB 0.539 39.807 39.000 0.446 0.000 1.105 194 F HN 0.084 nan 8.300 nan 0.000 0.583 195 P HA 0.158 nan 4.420 nan 0.000 0.280 195 P C -0.877 176.290 177.300 -0.220 0.000 1.300 195 P CA 0.480 63.360 63.100 -0.367 0.000 0.785 195 P CB 0.294 31.747 31.700 -0.412 0.000 0.874 196 H N 1.818 120.934 119.070 0.076 0.000 3.257 196 H HA -0.139 4.415 4.556 -0.004 0.000 0.222 196 H C 1.651 177.026 175.328 0.078 0.000 1.143 196 H CA 1.042 57.157 56.048 0.112 0.000 1.152 196 H CB -1.940 27.879 29.762 0.095 0.000 1.188 196 H HN 0.622 nan 8.280 nan 0.000 0.315 197 G N 1.269 110.127 108.800 0.096 0.000 2.562 197 G HA2 -0.343 3.616 3.960 -0.003 0.000 0.223 197 G HA3 -0.343 3.616 3.960 -0.003 0.000 0.223 197 G C 1.512 176.013 174.900 -0.665 0.000 1.102 197 G CA 1.484 46.420 45.100 -0.273 0.000 0.742 197 G HN 0.686 nan 8.290 nan 0.000 0.587 198 D N 0.191 120.182 120.400 -0.682 0.000 2.213 198 D HA 0.007 4.645 4.640 -0.003 0.000 0.205 198 D C 2.341 178.587 176.300 -0.091 0.000 0.961 198 D CA 1.052 54.847 54.000 -0.341 0.000 0.853 198 D CB -0.625 40.229 40.800 0.089 0.000 0.967 198 D HN 0.268 nan 8.370 nan 0.000 0.496 199 S N 0.431 116.131 115.700 -0.000 0.000 2.355 199 S HA -0.063 4.405 4.470 -0.003 0.000 0.222 199 S C 1.815 176.311 174.600 -0.173 0.000 1.031 199 S CA 0.422 58.639 58.200 0.028 0.000 0.993 199 S CB -0.334 62.974 63.200 0.179 0.000 0.859 199 S HN 0.185 nan 8.310 nan 0.000 0.453 200 L N 2.391 123.389 121.223 -0.375 0.000 1.970 200 L HA -0.092 4.246 4.340 -0.003 0.000 0.212 200 L C 2.392 178.933 176.870 -0.549 0.000 1.071 200 L CA 2.233 56.564 54.840 -0.849 0.000 0.751 200 L CB -1.369 40.073 42.059 -1.028 0.000 0.889 200 L HN 0.251 nan 8.230 nan 0.000 0.432 201 A N -1.364 121.285 122.820 -0.285 0.000 1.917 201 A HA -0.255 4.064 4.320 -0.003 0.000 0.219 201 A C 2.364 179.899 177.584 -0.083 0.000 1.182 201 A CA 2.366 54.328 52.037 -0.125 0.000 0.633 201 A CB -1.125 17.458 19.000 -0.694 0.000 0.819 201 A HN 0.595 nan 8.150 nan 0.000 0.448 202 S N -0.802 114.854 115.700 -0.074 0.000 2.423 202 S HA -0.063 4.405 4.470 -0.003 0.000 0.231 202 S C 1.734 176.291 174.600 -0.071 0.000 1.014 202 S CA 1.090 59.286 58.200 -0.006 0.000 0.965 202 S CB -0.315 62.920 63.200 0.059 0.000 0.785 202 S HN 0.440 nan 8.310 nan 0.000 0.495 203 L N 0.975 122.083 121.223 -0.192 0.000 1.976 203 L HA 0.024 4.363 4.340 -0.003 0.000 0.209 203 L C 1.808 178.552 176.870 -0.210 0.000 1.071 203 L CA 1.782 56.472 54.840 -0.251 0.000 0.746 203 L CB -0.945 40.810 42.059 -0.508 0.000 0.890 203 L HN 0.170 nan 8.230 nan 0.000 0.432 204 F N -0.004 119.813 119.950 -0.221 0.000 2.091 204 F HA -0.272 4.254 4.527 -0.001 0.000 0.299 204 F C 2.946 178.631 175.800 -0.192 0.000 1.103 204 F CA 1.788 59.666 58.000 -0.203 0.000 1.228 204 F CB -1.345 37.527 39.000 -0.214 0.000 0.984 204 F HN 0.355 nan 8.300 nan 0.000 0.477 205 S N -1.092 114.546 115.700 -0.104 0.000 2.461 205 S HA -0.084 4.385 4.470 -0.003 0.000 0.228 205 S C 1.427 176.038 174.600 0.018 0.000 1.005 205 S CA 1.280 59.300 58.200 -0.300 0.000 0.942 205 S CB -0.280 62.333 63.200 -0.979 0.000 0.776 205 S HN 0.534 nan 8.310 nan 0.000 0.514 206 E N -0.441 119.808 120.200 0.081 0.000 2.572 206 E HA 0.295 4.643 4.350 -0.003 0.000 0.220 206 E C 1.411 178.195 176.600 0.307 0.000 0.945 206 E CA 0.120 56.636 56.400 0.193 0.000 1.070 206 E CB 0.541 30.328 29.700 0.145 0.000 1.090 206 E HN 0.686 nan 8.360 nan 0.000 0.506 207 E N -0.079 120.284 120.200 0.271 0.000 3.454 207 E HA 0.148 4.497 4.350 -0.003 0.000 0.208 207 E C 1.638 178.487 176.600 0.415 0.000 1.153 207 E CA 0.022 56.656 56.400 0.390 0.000 1.553 207 E CB 0.188 30.005 29.700 0.194 0.000 1.423 207 E HN -0.028 nan 8.360 nan 0.000 0.662 208 I N 1.234 121.873 120.570 0.114 0.000 2.099 208 I HA -0.270 3.898 4.170 -0.003 0.000 0.239 208 I C 2.459 178.781 176.117 0.341 0.000 1.066 208 I CA 1.673 63.023 61.300 0.083 0.000 1.324 208 I CB -0.467 37.447 38.000 -0.144 0.000 1.037 208 I HN 0.303 nan 8.210 nan 0.000 0.401 209 Y N 2.553 122.950 120.300 0.161 0.000 2.163 209 Y HA -0.112 4.437 4.550 -0.003 0.000 0.288 209 Y C -0.661 175.282 175.900 0.071 0.000 1.136 209 Y CA 1.480 59.643 58.100 0.104 0.000 1.147 209 Y CB -1.465 36.889 38.460 -0.176 0.000 0.987 209 Y HN 0.095 nan 8.280 nan 0.000 0.509 210 P HA -0.059 nan 4.420 nan 0.000 0.234 210 P C -0.040 177.003 177.300 -0.428 0.000 1.167 210 P CA 1.648 64.692 63.100 -0.092 0.000 0.763 210 P CB -0.130 31.590 31.700 0.034 0.000 0.835 211 F N -3.126 116.926 119.950 0.171 0.000 2.899 211 F HA 0.105 4.631 4.527 -0.002 0.000 0.337 211 F C 1.857 177.735 175.800 0.130 0.000 1.129 211 F CA -0.350 57.714 58.000 0.107 0.000 1.128 211 F CB -1.071 37.961 39.000 0.054 0.000 1.154 211 F HN -0.037 nan 8.300 nan 0.000 0.531 212 C N -1.223 118.294 119.300 0.362 0.000 2.399 212 C HA -0.209 4.250 4.460 -0.003 0.000 0.282 212 C C 2.231 177.331 174.990 0.183 0.000 1.227 212 C CA 0.906 60.114 59.018 0.316 0.000 1.827 212 C CB -1.879 25.992 27.740 0.219 0.000 2.068 212 C HN 0.351 nan 8.230 nan 0.000 0.500 213 V N 1.469 121.497 119.914 0.190 0.000 2.273 213 V HA -0.150 3.969 4.120 -0.003 0.000 0.242 213 V C 2.970 179.122 176.094 0.097 0.000 1.035 213 V CA 2.073 64.490 62.300 0.194 0.000 1.013 213 V CB -0.846 31.049 31.823 0.120 0.000 0.652 213 V HN 0.545 nan 8.190 nan 0.000 0.452 214 K N -0.394 120.002 120.400 -0.007 0.000 2.163 214 K HA -0.272 4.047 4.320 -0.003 0.000 0.210 214 K C 2.087 178.546 176.600 -0.235 0.000 1.048 214 K CA 2.373 58.566 56.287 -0.156 0.000 0.928 214 K CB -0.336 32.002 32.500 -0.269 0.000 0.716 214 K HN 0.590 nan 8.250 nan 0.000 0.459 215 Y N -1.179 119.177 120.300 0.093 0.000 2.286 215 Y HA -0.128 4.420 4.550 -0.003 0.000 0.293 215 Y C 2.247 178.133 175.900 -0.024 0.000 1.124 215 Y CA 1.073 59.193 58.100 0.033 0.000 1.178 215 Y CB -0.836 37.654 38.460 0.050 0.000 1.010 215 Y HN 0.145 nan 8.280 nan 0.000 0.536 216 Y N 0.662 120.929 120.300 -0.056 0.000 2.181 216 Y HA -0.235 4.313 4.550 -0.003 0.000 0.288 216 Y C 2.482 178.352 175.900 -0.051 0.000 1.146 216 Y CA 1.249 59.256 58.100 -0.155 0.000 1.164 216 Y CB -0.516 37.738 38.460 -0.343 0.000 0.982 216 Y HN 0.069 nan 8.280 nan 0.000 0.515 217 A N 0.477 123.371 122.820 0.123 0.000 1.873 217 A HA -0.282 4.037 4.320 -0.003 0.000 0.218 217 A C 2.039 179.595 177.584 -0.047 0.000 1.193 217 A CA 2.228 54.292 52.037 0.044 0.000 0.629 217 A CB -0.856 18.175 19.000 0.051 0.000 0.826 217 A HN 0.661 nan 8.150 nan 0.000 0.447 218 E N -0.309 119.870 120.200 -0.035 0.000 2.085 218 E HA -0.118 4.230 4.350 -0.003 0.000 0.194 218 E C 2.250 178.804 176.600 -0.077 0.000 0.994 218 E CA 0.992 57.369 56.400 -0.037 0.000 0.801 218 E CB -0.351 29.352 29.700 0.006 0.000 0.743 218 E HN 0.625 nan 8.360 nan 0.000 0.453 219 A N 1.036 123.784 122.820 -0.120 0.000 2.076 219 A HA -0.192 4.126 4.320 -0.003 0.000 0.220 219 A C 1.809 179.268 177.584 -0.209 0.000 1.160 219 A CA 1.102 53.037 52.037 -0.171 0.000 0.653 219 A CB -0.219 18.642 19.000 -0.232 0.000 0.801 219 A HN 0.052 nan 8.150 nan 0.000 0.455 220 Q N 0.589 120.244 119.800 -0.243 0.000 2.259 220 Q HA 0.098 4.437 4.340 -0.003 0.000 0.228 220 Q C -0.298 175.642 176.000 -0.100 0.000 0.909 220 Q CA 0.155 55.844 55.803 -0.191 0.000 0.948 220 Q CB -0.170 28.455 28.738 -0.188 0.000 1.041 220 Q HN 0.387 nan 8.270 nan 0.000 0.445 221 R N 1.083 121.532 120.500 -0.085 0.000 2.267 221 R HA 0.123 4.461 4.340 -0.003 0.000 0.319 221 R C -0.645 175.625 176.300 -0.049 0.000 1.067 221 R CA -0.389 55.677 56.100 -0.056 0.000 0.936 221 R CB 0.513 30.784 30.300 -0.048 0.000 1.006 221 R HN 0.154 nan 8.270 nan 0.000 0.452 222 D N 4.029 124.406 120.400 -0.038 0.000 2.487 222 D HA 0.060 4.698 4.640 -0.003 0.000 0.243 222 D C 0.314 176.598 176.300 -0.028 0.000 1.154 222 D CA 0.493 54.475 54.000 -0.030 0.000 0.876 222 D CB 0.401 41.187 40.800 -0.023 0.000 1.161 222 D HN 0.076 nan 8.370 nan 0.000 0.478 223 L N 2.199 123.405 121.223 -0.027 0.000 1.807 223 L HA -0.157 4.181 4.340 -0.003 0.000 0.541 223 L C 1.442 178.294 176.870 -0.029 0.000 1.001 223 L CA -0.009 54.816 54.840 -0.025 0.000 1.192 223 L CB -1.358 40.688 42.059 -0.022 0.000 1.929 223 L HN 0.528 nan 8.230 nan 0.000 1.031 224 E N 2.013 122.196 120.200 -0.028 0.000 2.196 224 E HA -0.218 4.130 4.350 -0.003 0.000 0.222 224 E C 0.348 176.928 176.600 -0.034 0.000 1.072 224 E CA 2.528 58.910 56.400 -0.031 0.000 0.902 224 E CB 0.124 29.808 29.700 -0.027 0.000 0.780 224 E HN 0.646 nan 8.360 nan 0.000 0.467 225 D N 1.588 121.970 120.400 -0.030 0.000 2.374 225 D HA 0.048 4.687 4.640 -0.003 0.000 0.240 225 D C -0.094 176.188 176.300 -0.030 0.000 1.229 225 D CA 0.097 54.079 54.000 -0.029 0.000 0.895 225 D CB 0.740 41.525 40.800 -0.025 0.000 1.046 225 D HN 0.244 nan 8.370 nan 0.000 0.498 226 E N 0.000 120.180 120.200 -0.034 0.000 2.725 226 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 226 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 226 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440