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 3iix_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTGREILEKL ERREFTREVL KEALSINDRG FNEALFKLAD EIRRKYVGDE DATA SEQUENCE VHIRAIIEFS NVCRKNCLYC GLRRDNKNLK RYRMTPEEIV ERARLAVQFG DATA SEQUENCE AKTIVLQSGE DPYXMPDVIS DIVKEIKKMG VAVTLSLGEW PREYYEKWKE DATA SEQUENCE AGADRYLLRH ETANPVLHRK LRPDTSFENR LNXLLTLKEL GYETGAGSMV DATA SEQUENCE GLPGQTIDDL VDDLLFLKEH DFDMVGIGPF IPHPDTPLAN EKKGDFTLTL DATA SEQUENCE KMVALTRILL PDSNIPATTA MGTIVPGGRE ITLRCGANVI MPNWTPSPYR DATA SEQUENCE QLYQLYPGKI CVFEKDTACI PXVMKMIELL GRKPGRDWGG RKRVFET 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 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 T N -0.173 114.361 114.554 -0.033 0.000 2.788 2 T HA 0.619 4.969 4.350 0.001 0.000 0.287 2 T C 1.471 176.144 174.700 -0.045 0.000 1.007 2 T CA 0.510 62.586 62.100 -0.039 0.000 1.005 2 T CB 0.920 69.783 68.868 -0.009 0.000 1.012 2 T HN 2.336 nan 8.240 nan 0.000 0.530 3 G N 0.431 109.199 108.800 -0.053 0.000 2.476 3 G HA2 -0.190 3.771 3.960 0.001 0.000 0.218 3 G HA3 -0.190 3.771 3.960 0.001 0.000 0.218 3 G C 1.954 176.982 174.900 0.214 0.000 1.164 3 G CA 1.434 46.553 45.100 0.031 0.000 0.768 3 G HN 1.080 nan 8.290 nan 0.000 0.560 4 R N 0.093 120.669 120.500 0.127 0.000 2.081 4 R HA -0.012 4.328 4.340 0.001 0.000 0.235 4 R C 2.396 178.748 176.300 0.086 0.000 1.131 4 R CA 2.187 58.349 56.100 0.103 0.000 0.960 4 R CB -1.410 28.926 30.300 0.060 0.000 0.856 4 R HN 0.497 nan 8.270 nan 0.000 0.436 5 E N 0.428 120.665 120.200 0.061 0.000 2.106 5 E HA -0.048 4.302 4.350 0.001 0.000 0.192 5 E C 2.155 178.794 176.600 0.065 0.000 0.984 5 E CA 1.129 57.556 56.400 0.045 0.000 0.806 5 E CB -0.223 29.490 29.700 0.021 0.000 0.750 5 E HN 0.593 nan 8.360 nan 0.000 0.458 6 I N 0.575 121.201 120.570 0.093 0.000 2.226 6 I HA -0.162 4.009 4.170 0.001 0.000 0.245 6 I C 2.665 178.897 176.117 0.192 0.000 1.100 6 I CA 1.270 62.652 61.300 0.138 0.000 1.374 6 I CB -1.237 36.843 38.000 0.133 0.000 1.057 6 I HN 0.308 nan 8.210 nan 0.000 0.413 7 L N 0.515 121.876 121.223 0.229 0.000 2.042 7 L HA -0.238 4.103 4.340 0.001 0.000 0.210 7 L C 2.785 179.701 176.870 0.076 0.000 1.076 7 L CA 1.731 56.647 54.840 0.127 0.000 0.749 7 L CB -0.753 41.347 42.059 0.068 0.000 0.893 7 L HN 0.216 nan 8.230 nan 0.000 0.432 8 E N 0.395 120.633 120.200 0.064 0.000 2.077 8 E HA -0.236 4.115 4.350 0.001 0.000 0.193 8 E C 2.166 178.777 176.600 0.019 0.000 0.989 8 E CA 1.507 57.928 56.400 0.035 0.000 0.800 8 E CB -0.098 29.619 29.700 0.027 0.000 0.746 8 E HN 0.478 nan 8.360 nan 0.000 0.452 9 K N -0.311 120.105 120.400 0.027 0.000 2.097 9 K HA -0.010 4.310 4.320 0.001 0.000 0.206 9 K C 2.444 179.032 176.600 -0.021 0.000 1.049 9 K CA 1.459 57.744 56.287 -0.004 0.000 0.933 9 K CB -0.315 32.194 32.500 0.016 0.000 0.717 9 K HN 0.285 nan 8.250 nan 0.000 0.442 10 L N 1.064 122.327 121.223 0.067 0.000 2.046 10 L HA -0.191 4.150 4.340 0.001 0.000 0.208 10 L C 2.249 179.169 176.870 0.083 0.000 1.077 10 L CA 1.351 56.280 54.840 0.149 0.000 0.747 10 L CB -0.372 41.808 42.059 0.202 0.000 0.896 10 L HN 0.225 nan 8.230 nan 0.000 0.432 11 E N 0.075 120.304 120.200 0.048 0.000 2.153 11 E HA -0.194 4.157 4.350 0.001 0.000 0.194 11 E C 2.104 178.696 176.600 -0.013 0.000 0.988 11 E CA 0.885 57.306 56.400 0.035 0.000 0.811 11 E CB 0.000 29.719 29.700 0.031 0.000 0.746 11 E HN 0.458 nan 8.360 nan 0.000 0.466 12 R N 0.200 120.663 120.500 -0.062 0.000 2.313 12 R HA 0.140 4.480 4.340 0.001 0.000 0.199 12 R C 0.120 176.283 176.300 -0.228 0.000 0.958 12 R CA 0.029 56.068 56.100 -0.101 0.000 1.047 12 R CB 0.137 30.388 30.300 -0.081 0.000 0.955 12 R HN 0.051 nan 8.270 nan 0.000 0.481 13 R N -0.889 119.363 120.500 -0.412 0.000 3.532 13 R HA -0.153 4.188 4.340 0.001 0.000 0.284 13 R C -0.463 175.202 176.300 -1.059 0.000 1.140 13 R CA 0.894 56.351 56.100 -1.071 0.000 0.768 13 R CB -2.488 27.439 30.300 -0.621 0.000 1.252 13 R HN 0.469 nan 8.270 nan 0.000 0.454 14 E N 1.283 121.108 120.200 -0.625 0.000 1.964 14 E HA 0.294 4.644 4.350 0.001 0.000 0.264 14 E C -0.192 176.301 176.600 -0.179 0.000 1.120 14 E CA -0.259 55.951 56.400 -0.316 0.000 1.061 14 E CB -0.560 29.055 29.700 -0.143 0.000 1.190 14 E HN 0.376 nan 8.360 nan 0.000 0.459 15 F N 2.103 122.063 119.950 0.017 0.000 2.669 15 F HA 0.157 4.684 4.527 0.001 0.000 0.353 15 F C 1.483 177.294 175.800 0.017 0.000 1.192 15 F CA -0.514 57.498 58.000 0.019 0.000 1.317 15 F CB 0.374 39.383 39.000 0.015 0.000 1.652 15 F HN 0.394 nan 8.300 nan 0.000 0.608 16 T N -2.927 111.726 114.554 0.164 0.000 2.882 16 T HA 0.173 4.523 4.350 0.001 0.000 0.287 16 T C 1.453 176.210 174.700 0.095 0.000 1.014 16 T CA -0.840 61.321 62.100 0.101 0.000 1.049 16 T CB 1.708 70.609 68.868 0.056 0.000 1.001 16 T HN 0.546 nan 8.240 nan 0.000 0.525 17 R N 0.598 121.139 120.500 0.068 0.000 2.103 17 R HA -0.191 4.149 4.340 0.001 0.000 0.242 17 R C 1.757 178.085 176.300 0.046 0.000 1.142 17 R CA 2.095 58.227 56.100 0.054 0.000 0.960 17 R CB -0.370 29.953 30.300 0.038 0.000 0.858 17 R HN 0.781 nan 8.270 nan 0.000 0.439 18 E N -0.090 120.134 120.200 0.039 0.000 2.072 18 E HA -0.115 4.235 4.350 0.001 0.000 0.191 18 E C 1.974 178.593 176.600 0.032 0.000 0.985 18 E CA 1.282 57.698 56.400 0.026 0.000 0.801 18 E CB -0.175 29.536 29.700 0.018 0.000 0.750 18 E HN 0.137 nan 8.360 nan 0.000 0.452 19 V N 0.784 120.731 119.914 0.054 0.000 2.358 19 V HA -0.222 3.898 4.120 0.001 0.000 0.246 19 V C 2.191 178.336 176.094 0.085 0.000 1.047 19 V CA 1.431 63.775 62.300 0.072 0.000 1.035 19 V CB -0.454 31.432 31.823 0.105 0.000 0.658 19 V HN 0.240 nan 8.190 nan 0.000 0.452 20 L N -0.156 121.122 121.223 0.092 0.000 2.056 20 L HA -0.183 4.157 4.340 0.001 0.000 0.207 20 L C 2.584 179.486 176.870 0.052 0.000 1.078 20 L CA 1.713 56.602 54.840 0.082 0.000 0.749 20 L CB -0.646 41.456 42.059 0.072 0.000 0.901 20 L HN 0.291 nan 8.230 nan 0.000 0.433 21 K N 0.762 121.183 120.400 0.035 0.000 2.057 21 K HA -0.238 4.082 4.320 0.001 0.000 0.207 21 K C 1.977 178.572 176.600 -0.008 0.000 1.049 21 K CA 1.569 57.864 56.287 0.014 0.000 0.931 21 K CB -0.098 32.407 32.500 0.009 0.000 0.714 21 K HN 0.054 nan 8.250 nan 0.000 0.440 22 E N -0.090 120.098 120.200 -0.020 0.000 2.072 22 E HA -0.028 4.322 4.350 0.001 0.000 0.191 22 E C 1.720 178.243 176.600 -0.128 0.000 0.985 22 E CA 1.424 57.779 56.400 -0.076 0.000 0.801 22 E CB -0.436 29.216 29.700 -0.080 0.000 0.750 22 E HN 0.369 nan 8.360 nan 0.000 0.452 23 A N 0.251 123.048 122.820 -0.038 0.000 1.908 23 A HA -0.163 4.157 4.320 0.001 0.000 0.218 23 A C 2.192 179.815 177.584 0.065 0.000 1.181 23 A CA 1.492 53.562 52.037 0.055 0.000 0.627 23 A CB -0.674 18.470 19.000 0.240 0.000 0.818 23 A HN 0.335 nan 8.150 nan 0.000 0.445 24 L N -0.721 120.527 121.223 0.041 0.000 2.395 24 L HA -0.021 4.319 4.340 0.001 0.000 0.218 24 L C 2.369 179.242 176.870 0.005 0.000 1.130 24 L CA 0.869 55.734 54.840 0.041 0.000 0.826 24 L CB -0.033 42.049 42.059 0.038 0.000 0.941 24 L HN 0.289 nan 8.230 nan 0.000 0.451 25 S N -0.520 115.157 115.700 -0.039 0.000 2.456 25 S HA 0.203 4.673 4.470 0.001 0.000 0.224 25 S C 0.968 175.517 174.600 -0.084 0.000 1.035 25 S CA -0.042 58.127 58.200 -0.051 0.000 0.940 25 S CB 0.150 63.317 63.200 -0.054 0.000 0.799 25 S HN 0.128 nan 8.310 nan 0.000 0.508 26 I N 3.330 123.798 120.570 -0.171 0.000 2.556 26 I HA 0.075 4.246 4.170 0.001 0.000 0.284 26 I C 0.502 176.564 176.117 -0.092 0.000 1.114 26 I CA -0.099 61.067 61.300 -0.223 0.000 1.418 26 I CB 0.440 38.102 38.000 -0.564 0.000 1.394 26 I HN 0.096 nan 8.210 nan 0.000 0.552 27 N N 3.696 122.373 118.700 -0.037 0.000 2.187 27 N HA 0.031 4.772 4.740 0.001 0.000 0.212 27 N C -0.186 175.354 175.510 0.050 0.000 1.152 27 N CA -0.084 52.982 53.050 0.026 0.000 0.872 27 N CB -0.014 38.488 38.487 0.024 0.000 1.025 27 N HN 0.612 nan 8.380 nan 0.000 0.514 28 D N 0.791 121.217 120.400 0.044 0.000 2.458 28 D HA -0.005 4.636 4.640 0.001 0.000 0.243 28 D C 1.469 177.829 176.300 0.101 0.000 1.146 28 D CA 0.032 54.073 54.000 0.067 0.000 0.877 28 D CB 1.086 41.925 40.800 0.065 0.000 1.176 28 D HN -0.009 nan 8.370 nan 0.000 0.461 29 R N 2.730 123.275 120.500 0.075 0.000 2.083 29 R HA -0.122 4.218 4.340 0.001 0.000 0.237 29 R C 2.101 178.430 176.300 0.048 0.000 1.137 29 R CA 1.798 57.939 56.100 0.068 0.000 0.951 29 R CB -0.494 29.845 30.300 0.065 0.000 0.851 29 R HN 0.656 nan 8.270 nan 0.000 0.434 30 G N 0.197 109.030 108.800 0.056 0.000 2.446 30 G HA2 -0.335 3.625 3.960 0.001 0.000 0.217 30 G HA3 -0.335 3.625 3.960 0.001 0.000 0.217 30 G C 1.266 176.177 174.900 0.019 0.000 1.168 30 G CA 0.821 45.944 45.100 0.039 0.000 0.771 30 G HN 0.431 nan 8.290 nan 0.000 0.551 31 F N 2.249 122.160 119.950 -0.065 0.000 2.102 31 F HA -0.102 4.425 4.527 0.001 0.000 0.298 31 F C 2.462 178.149 175.800 -0.189 0.000 1.105 31 F CA 1.842 59.784 58.000 -0.095 0.000 1.239 31 F CB -0.237 38.716 39.000 -0.079 0.000 0.991 31 F HN 0.050 nan 8.300 nan 0.000 0.474 32 N N 0.825 119.412 118.700 -0.188 0.000 2.104 32 N HA -0.185 4.556 4.740 0.001 0.000 0.190 32 N C 1.771 176.766 175.510 -0.858 0.000 1.024 32 N CA 1.842 54.544 53.050 -0.581 0.000 0.853 32 N CB -0.552 37.754 38.487 -0.301 0.000 1.008 32 N HN 0.523 nan 8.380 nan 0.000 0.424 33 E N 0.460 120.456 120.200 -0.340 0.000 2.106 33 E HA -0.053 4.298 4.350 0.001 0.000 0.192 33 E C 1.889 178.387 176.600 -0.169 0.000 0.984 33 E CA 0.966 57.296 56.400 -0.116 0.000 0.806 33 E CB -0.067 29.644 29.700 0.019 0.000 0.750 33 E HN 0.359 nan 8.360 nan 0.000 0.458 34 A N 1.224 123.887 122.820 -0.262 0.000 1.930 34 A HA -0.150 4.171 4.320 0.001 0.000 0.217 34 A C 2.156 179.546 177.584 -0.323 0.000 1.175 34 A CA 0.875 52.767 52.037 -0.242 0.000 0.627 34 A CB -0.465 18.396 19.000 -0.232 0.000 0.815 34 A HN 0.215 nan 8.150 nan 0.000 0.443 35 L N -1.233 119.630 121.223 -0.600 0.000 2.017 35 L HA -0.102 4.238 4.340 0.001 0.000 0.208 35 L C 2.135 178.874 176.870 -0.217 0.000 1.073 35 L CA 1.989 56.511 54.840 -0.531 0.000 0.745 35 L CB -0.714 40.861 42.059 -0.805 0.000 0.894 35 L HN 0.338 nan 8.230 nan 0.000 0.432 36 F N 0.222 120.094 119.950 -0.130 0.000 2.134 36 F HA -0.143 4.385 4.527 0.001 0.000 0.299 36 F C 2.429 178.201 175.800 -0.046 0.000 1.097 36 F CA 1.178 59.137 58.000 -0.068 0.000 1.264 36 F CB -1.119 37.855 39.000 -0.044 0.000 1.001 36 F HN 0.079 nan 8.300 nan 0.000 0.479 37 K N -0.124 120.344 120.400 0.113 0.000 2.057 37 K HA -0.186 4.135 4.320 0.001 0.000 0.207 37 K C 2.050 178.677 176.600 0.044 0.000 1.049 37 K CA 1.296 57.621 56.287 0.063 0.000 0.931 37 K CB -0.654 31.861 32.500 0.026 0.000 0.714 37 K HN 0.147 nan 8.250 nan 0.000 0.440 38 L N 1.075 122.306 121.223 0.013 0.000 2.017 38 L HA -0.124 4.216 4.340 0.001 0.000 0.208 38 L C 2.191 179.093 176.870 0.053 0.000 1.073 38 L CA 1.920 56.773 54.840 0.023 0.000 0.745 38 L CB -0.744 41.310 42.059 -0.008 0.000 0.894 38 L HN 0.114 nan 8.230 nan 0.000 0.432 39 A N -0.874 121.982 122.820 0.060 0.000 1.902 39 A HA -0.272 4.048 4.320 0.001 0.000 0.217 39 A C 2.103 179.729 177.584 0.071 0.000 1.181 39 A CA 1.882 53.961 52.037 0.070 0.000 0.623 39 A CB -1.016 18.037 19.000 0.088 0.000 0.818 39 A HN 0.584 nan 8.150 nan 0.000 0.443 40 D N -0.717 119.728 120.400 0.075 0.000 2.117 40 D HA -0.160 4.481 4.640 0.001 0.000 0.197 40 D C 1.923 178.262 176.300 0.066 0.000 0.987 40 D CA 1.589 55.627 54.000 0.063 0.000 0.829 40 D CB -0.110 40.726 40.800 0.060 0.000 0.961 40 D HN 0.441 nan 8.370 nan 0.000 0.460 41 E N -0.199 120.041 120.200 0.068 0.000 2.072 41 E HA -0.053 4.298 4.350 0.001 0.000 0.191 41 E C 2.219 178.883 176.600 0.107 0.000 0.985 41 E CA 0.738 57.181 56.400 0.071 0.000 0.801 41 E CB -0.246 29.490 29.700 0.060 0.000 0.750 41 E HN 0.396 nan 8.360 nan 0.000 0.452 42 I N 0.428 121.075 120.570 0.127 0.000 2.226 42 I HA -0.276 3.894 4.170 0.001 0.000 0.245 42 I C 2.676 178.926 176.117 0.222 0.000 1.100 42 I CA 0.948 62.371 61.300 0.205 0.000 1.374 42 I CB -0.356 37.726 38.000 0.136 0.000 1.057 42 I HN 0.120 nan 8.210 nan 0.000 0.413 43 R N 1.609 122.185 120.500 0.127 0.000 2.080 43 R HA -0.223 4.118 4.340 0.001 0.000 0.236 43 R C 2.338 178.712 176.300 0.123 0.000 1.137 43 R CA 1.942 58.109 56.100 0.112 0.000 0.943 43 R CB -0.612 29.730 30.300 0.071 0.000 0.846 43 R HN 0.290 nan 8.270 nan 0.000 0.431 44 R N 0.602 121.158 120.500 0.095 0.000 2.091 44 R HA -0.112 4.228 4.340 0.001 0.000 0.238 44 R C 2.343 178.684 176.300 0.069 0.000 1.136 44 R CA 1.947 58.089 56.100 0.069 0.000 0.959 44 R CB -0.037 30.291 30.300 0.048 0.000 0.856 44 R HN 0.226 nan 8.270 nan 0.000 0.437 45 K N -1.115 119.337 120.400 0.086 0.000 2.097 45 K HA -0.162 4.158 4.320 0.001 0.000 0.205 45 K C 1.823 178.397 176.600 -0.043 0.000 1.050 45 K CA 1.542 57.832 56.287 0.005 0.000 0.938 45 K CB -0.054 32.432 32.500 -0.023 0.000 0.718 45 K HN 0.270 nan 8.250 nan 0.000 0.442 46 Y N -0.566 119.748 120.300 0.022 0.000 2.389 46 Y HA -0.067 4.483 4.550 0.000 0.000 0.292 46 Y C 1.940 177.852 175.900 0.021 0.000 1.117 46 Y CA 0.447 58.558 58.100 0.018 0.000 1.195 46 Y CB 0.581 39.054 38.460 0.021 0.000 1.076 46 Y HN -0.121 nan 8.280 nan 0.000 0.548 47 V N -3.468 116.561 119.914 0.192 0.000 3.477 47 V HA 0.692 4.812 4.120 0.001 0.000 0.297 47 V C 0.860 177.014 176.094 0.099 0.000 1.433 47 V CA 0.088 62.471 62.300 0.139 0.000 1.052 47 V CB -0.234 31.674 31.823 0.141 0.000 0.895 47 V HN 0.385 nan 8.190 nan 0.000 0.438 48 G N 1.368 110.212 108.800 0.074 0.000 2.698 48 G HA2 -0.251 3.710 3.960 0.001 0.000 0.233 48 G HA3 -0.251 3.710 3.960 0.001 0.000 0.233 48 G C -0.054 174.861 174.900 0.025 0.000 1.352 48 G CA 0.391 45.516 45.100 0.041 0.000 0.879 48 G HN 0.364 nan 8.290 nan 0.000 0.567 49 D N 1.032 121.434 120.400 0.004 0.000 2.339 49 D HA 0.143 4.783 4.640 0.001 0.000 0.217 49 D C 1.064 177.335 176.300 -0.049 0.000 1.050 49 D CA 0.467 54.460 54.000 -0.012 0.000 0.856 49 D CB 0.143 40.938 40.800 -0.008 0.000 0.922 49 D HN 0.558 nan 8.370 nan 0.000 0.518 50 E N 0.456 120.607 120.200 -0.081 0.000 2.366 50 E HA 0.154 4.505 4.350 0.001 0.000 0.266 50 E C -0.476 175.944 176.600 -0.301 0.000 1.015 50 E CA 0.059 56.337 56.400 -0.203 0.000 0.906 50 E CB 1.621 31.156 29.700 -0.276 0.000 0.979 50 E HN -0.181 nan 8.360 nan 0.000 0.443 51 V N 5.479 125.233 119.914 -0.268 0.000 2.347 51 V HA 0.084 4.204 4.120 0.001 0.000 0.280 51 V C -0.114 175.825 176.094 -0.259 0.000 1.021 51 V CA -0.757 61.419 62.300 -0.205 0.000 0.847 51 V CB 0.770 32.547 31.823 -0.076 0.000 0.990 51 V HN 0.634 nan 8.190 nan 0.000 0.444 52 H N 5.082 124.172 119.070 0.033 0.000 2.646 52 H HA 0.419 4.976 4.556 0.001 0.000 0.325 52 H C -0.169 175.171 175.328 0.021 0.000 1.075 52 H CA -0.071 55.997 56.048 0.033 0.000 1.421 52 H CB 1.426 31.215 29.762 0.044 0.000 1.461 52 H HN 0.478 nan 8.280 nan 0.000 0.525 53 I N 4.923 125.560 120.570 0.112 0.000 2.315 53 I HA 0.175 4.345 4.170 0.001 0.000 0.291 53 I C 0.190 176.323 176.117 0.026 0.000 1.006 53 I CA -0.656 60.672 61.300 0.047 0.000 1.265 53 I CB 0.521 38.527 38.000 0.010 0.000 1.387 53 I HN 0.231 nan 8.210 nan 0.000 0.475 54 R N 5.947 126.454 120.500 0.012 0.000 2.337 54 R HA 0.590 4.931 4.340 0.001 0.000 0.319 54 R C -0.622 175.652 176.300 -0.042 0.000 0.954 54 R CA -0.814 55.273 56.100 -0.021 0.000 0.840 54 R CB 1.401 31.701 30.300 -0.000 0.000 1.164 54 R HN 0.624 nan 8.270 nan 0.000 0.472 55 A N 4.687 127.447 122.820 -0.101 0.000 2.354 55 A HA 0.368 4.688 4.320 0.001 0.000 0.281 55 A C 0.092 177.656 177.584 -0.032 0.000 1.174 55 A CA -0.509 51.458 52.037 -0.116 0.000 0.828 55 A CB 0.179 18.974 19.000 -0.342 0.000 1.099 55 A HN 0.835 nan 8.150 nan 0.000 0.516 56 I N 3.667 124.263 120.570 0.043 0.000 2.336 56 I HA 0.503 4.673 4.170 0.001 0.000 0.292 56 I C -0.885 175.281 176.117 0.081 0.000 0.991 56 I CA -0.917 60.407 61.300 0.040 0.000 1.227 56 I CB 0.757 38.770 38.000 0.020 0.000 1.366 56 I HN 0.556 nan 8.210 nan 0.000 0.466 57 I N 7.359 127.969 120.570 0.068 0.000 2.355 57 I HA 0.267 4.437 4.170 0.001 0.000 0.288 57 I C -0.493 175.634 176.117 0.016 0.000 0.999 57 I CA -0.483 60.865 61.300 0.080 0.000 1.163 57 I CB 1.341 39.423 38.000 0.136 0.000 1.316 57 I HN 0.530 nan 8.210 nan 0.000 0.454 58 E N 6.040 126.139 120.200 -0.169 0.000 1.986 58 E HA 0.127 4.477 4.350 0.001 0.000 0.264 58 E C 0.204 176.665 176.600 -0.233 0.000 1.023 58 E CA -0.256 55.831 56.400 -0.520 0.000 0.834 58 E CB 0.424 29.349 29.700 -1.291 0.000 1.111 58 E HN 0.645 nan 8.360 nan 0.000 0.417 59 F N 0.504 120.383 119.950 -0.118 0.000 2.754 59 F HA 0.308 4.835 4.527 0.001 0.000 0.297 59 F C 0.591 176.349 175.800 -0.071 0.000 1.122 59 F CA -0.561 57.413 58.000 -0.043 0.000 1.400 59 F CB 0.685 39.642 39.000 -0.073 0.000 1.117 59 F HN 0.165 nan 8.300 nan 0.000 0.587 60 S N 0.977 116.334 115.700 -0.572 0.000 2.543 60 S HA 0.301 4.772 4.470 0.001 0.000 0.273 60 S C -0.389 173.870 174.600 -0.569 0.000 1.152 60 S CA -0.609 57.197 58.200 -0.657 0.000 0.910 60 S CB 0.764 63.721 63.200 -0.405 0.000 1.105 60 S HN 0.383 nan 8.310 nan 0.000 0.465 61 N N 3.090 121.320 118.700 -0.784 0.000 2.214 61 N HA 0.118 4.859 4.740 0.001 0.000 0.214 61 N C -0.289 175.052 175.510 -0.282 0.000 1.132 61 N CA -0.134 52.694 53.050 -0.369 0.000 0.856 61 N CB 0.168 38.512 38.487 -0.239 0.000 1.020 61 N HN 0.286 nan 8.380 nan 0.000 0.509 62 V N 0.960 120.717 119.914 -0.262 0.000 2.555 62 V HA 0.188 4.309 4.120 0.001 0.000 0.286 62 V C 0.187 176.233 176.094 -0.080 0.000 1.044 62 V CA -0.643 61.573 62.300 -0.140 0.000 1.026 62 V CB 0.515 32.278 31.823 -0.100 0.000 0.981 62 V HN 0.438 nan 8.190 nan 0.000 0.480 63 C N 6.340 125.602 119.300 -0.062 0.000 2.686 63 C HA 0.496 4.956 4.460 0.001 0.000 0.318 63 C C 1.373 176.349 174.990 -0.023 0.000 1.160 63 C CA -0.883 58.115 59.018 -0.033 0.000 1.396 63 C CB 1.671 29.365 27.740 -0.078 0.000 1.924 63 C HN 1.038 nan 8.230 nan 0.000 0.471 64 R N 2.913 123.415 120.500 0.002 0.000 2.276 64 R HA 0.198 4.538 4.340 0.001 0.000 0.196 64 R C 0.354 176.621 176.300 -0.054 0.000 0.961 64 R CA 0.327 56.420 56.100 -0.012 0.000 1.024 64 R CB 0.214 30.521 30.300 0.012 0.000 0.940 64 R HN 0.533 nan 8.270 nan 0.000 0.480 65 K N 0.723 121.077 120.400 -0.076 0.000 2.109 65 K HA 0.156 4.476 4.320 0.001 0.000 0.243 65 K C -0.331 176.198 176.600 -0.117 0.000 1.006 65 K CA -0.644 55.582 56.287 -0.101 0.000 0.917 65 K CB 0.902 33.335 32.500 -0.113 0.000 1.081 65 K HN -0.111 nan 8.250 nan 0.000 0.468 66 N N 0.418 119.037 118.700 -0.136 0.000 2.451 66 N HA 0.128 4.868 4.740 0.001 0.000 0.271 66 N C -1.259 174.122 175.510 -0.215 0.000 1.410 66 N CA -0.307 52.653 53.050 -0.150 0.000 0.884 66 N CB 0.091 38.513 38.487 -0.109 0.000 1.332 66 N HN 0.417 nan 8.380 nan 0.000 0.498 67 C N 1.014 120.129 119.300 -0.307 0.000 2.538 67 C HA -0.005 4.456 4.460 0.001 0.000 0.408 67 C C 2.111 176.762 174.990 -0.566 0.000 1.421 67 C CA -0.384 58.310 59.018 -0.540 0.000 1.642 67 C CB -0.696 26.528 27.740 -0.859 0.000 2.553 67 C HN 0.416 nan 8.230 nan 0.000 0.604 68 L N 2.736 123.682 121.223 -0.462 0.000 2.275 68 L HA -0.085 4.255 4.340 0.001 0.000 0.215 68 L C 2.026 178.813 176.870 -0.137 0.000 1.119 68 L CA 1.698 56.402 54.840 -0.228 0.000 0.790 68 L CB -0.780 41.212 42.059 -0.111 0.000 0.919 68 L HN 0.898 nan 8.230 nan 0.000 0.443 69 Y N -4.018 116.291 120.300 0.016 0.000 2.523 69 Y HA 0.230 4.781 4.550 0.001 0.000 0.279 69 Y C 1.145 177.124 175.900 0.131 0.000 1.139 69 Y CA -1.306 56.888 58.100 0.157 0.000 1.296 69 Y CB -1.239 37.329 38.460 0.180 0.000 1.045 69 Y HN 0.057 nan 8.280 nan 0.000 0.538 70 C N 2.570 121.821 119.300 -0.083 0.000 2.295 70 C HA 0.648 5.109 4.460 0.001 0.000 0.331 70 C C 2.061 176.906 174.990 -0.243 0.000 1.280 70 C CA -0.045 58.942 59.018 -0.052 0.000 1.746 70 C CB 0.157 27.807 27.740 -0.149 0.000 2.328 70 C HN 0.775 nan 8.230 nan 0.000 0.521 71 G N 4.271 112.836 108.800 -0.391 0.000 2.535 71 G HA2 -0.053 3.907 3.960 0.001 0.000 0.218 71 G HA3 -0.053 3.907 3.960 0.001 0.000 0.218 71 G C 0.999 175.632 174.900 -0.446 0.000 1.122 71 G CA 0.578 45.180 45.100 -0.831 0.000 0.769 71 G HN 0.819 nan 8.290 nan 0.000 0.549 72 L N 0.686 121.716 121.223 -0.322 0.000 2.592 72 L HA 0.210 4.550 4.340 0.001 0.000 0.227 72 L C 1.512 178.258 176.870 -0.206 0.000 1.127 72 L CA -0.485 54.197 54.840 -0.263 0.000 0.884 72 L CB -0.254 41.621 42.059 -0.307 0.000 1.065 72 L HN 0.271 nan 8.230 nan 0.000 0.457 73 R N 1.630 122.002 120.500 -0.214 0.000 2.697 73 R HA -0.066 4.274 4.340 0.001 0.000 0.265 73 R C 1.203 177.422 176.300 -0.134 0.000 1.009 73 R CA -0.003 55.990 56.100 -0.179 0.000 1.099 73 R CB 0.309 30.492 30.300 -0.194 0.000 0.965 73 R HN 0.308 nan 8.270 nan 0.000 0.428 74 R N 1.230 121.664 120.500 -0.109 0.000 2.120 74 R HA -0.142 4.199 4.340 0.001 0.000 0.234 74 R C 0.336 176.596 176.300 -0.068 0.000 1.123 74 R CA 1.661 57.714 56.100 -0.079 0.000 0.975 74 R CB -0.259 30.004 30.300 -0.061 0.000 0.866 74 R HN 0.612 nan 8.270 nan 0.000 0.446 75 D N 0.887 121.244 120.400 -0.072 0.000 2.371 75 D HA -0.077 4.564 4.640 0.001 0.000 0.221 75 D C -0.195 176.074 176.300 -0.052 0.000 0.986 75 D CA 0.618 54.585 54.000 -0.055 0.000 0.899 75 D CB -0.359 40.410 40.800 -0.052 0.000 0.902 75 D HN 0.189 nan 8.370 nan 0.000 0.530 76 N N 1.167 119.826 118.700 -0.069 0.000 2.415 76 N HA -0.001 4.740 4.740 0.001 0.000 0.250 76 N C 0.538 176.024 175.510 -0.041 0.000 1.127 76 N CA 0.103 53.117 53.050 -0.060 0.000 0.945 76 N CB 0.382 38.809 38.487 -0.100 0.000 1.196 76 N HN -0.076 nan 8.380 nan 0.000 0.499 77 K N 1.740 122.126 120.400 -0.022 0.000 2.418 77 K HA -0.001 4.319 4.320 0.001 0.000 0.195 77 K C 0.324 176.923 176.600 -0.002 0.000 1.035 77 K CA 0.253 56.533 56.287 -0.012 0.000 1.003 77 K CB 0.192 32.688 32.500 -0.008 0.000 0.793 77 K HN 0.328 nan 8.250 nan 0.000 0.494 78 N N 1.501 120.204 118.700 0.005 0.000 2.843 78 N HA 0.052 4.793 4.740 0.001 0.000 0.284 78 N C -1.533 173.993 175.510 0.025 0.000 1.274 78 N CA -0.045 53.016 53.050 0.019 0.000 1.045 78 N CB -0.033 38.473 38.487 0.032 0.000 1.370 78 N HN -0.026 nan 8.380 nan 0.000 0.525 79 L N 0.140 121.372 121.223 0.015 0.000 2.543 79 L HA 0.412 4.753 4.340 0.001 0.000 0.265 79 L C -1.106 175.781 176.870 0.028 0.000 0.945 79 L CA -0.602 54.251 54.840 0.022 0.000 0.869 79 L CB 1.427 43.485 42.059 -0.001 0.000 1.294 79 L HN -0.040 nan 8.230 nan 0.000 0.405 80 K N 5.002 125.432 120.400 0.050 0.000 2.349 80 K HA 0.390 4.711 4.320 0.001 0.000 0.288 80 K C -0.417 176.246 176.600 0.105 0.000 1.058 80 K CA -0.584 55.744 56.287 0.068 0.000 0.953 80 K CB 0.567 33.113 32.500 0.076 0.000 0.997 80 K HN 0.382 nan 8.250 nan 0.000 0.477 81 R N 2.691 123.232 120.500 0.067 0.000 2.459 81 R HA 0.272 4.612 4.340 0.001 0.000 0.281 81 R C -0.346 176.014 176.300 0.101 0.000 1.050 81 R CA -0.492 55.625 56.100 0.029 0.000 1.055 81 R CB 0.570 30.846 30.300 -0.039 0.000 1.045 81 R HN 0.626 nan 8.270 nan 0.000 0.495 82 Y N -1.802 118.491 120.300 -0.011 0.000 2.588 82 Y HA 0.679 5.229 4.550 0.001 0.000 0.343 82 Y C -0.909 174.909 175.900 -0.136 0.000 1.065 82 Y CA -1.337 56.735 58.100 -0.047 0.000 1.038 82 Y CB 1.808 40.282 38.460 0.023 0.000 1.297 82 Y HN 0.395 nan 8.280 nan 0.000 0.467 83 R N 3.126 123.575 120.500 -0.085 0.000 2.514 83 R HA 0.473 4.813 4.340 0.001 0.000 0.296 83 R C -1.240 174.986 176.300 -0.123 0.000 1.012 83 R CA -0.883 55.126 56.100 -0.151 0.000 0.897 83 R CB 2.263 32.435 30.300 -0.212 0.000 1.184 83 R HN 0.791 nan 8.270 nan 0.000 0.440 84 M N 2.068 121.604 119.600 -0.106 0.000 2.238 84 M HA 0.102 4.583 4.480 0.001 0.000 0.347 84 M C 0.926 177.212 176.300 -0.024 0.000 1.173 84 M CA 0.178 55.400 55.300 -0.131 0.000 1.147 84 M CB 0.938 33.492 32.600 -0.077 0.000 1.547 84 M HN 0.612 nan 8.290 nan 0.000 0.455 85 T N -0.290 114.257 114.554 -0.012 0.000 2.860 85 T HA 0.207 4.558 4.350 0.001 0.000 0.299 85 T C -2.083 172.615 174.700 -0.004 0.000 1.045 85 T CA -1.555 60.552 62.100 0.012 0.000 1.071 85 T CB 0.544 69.425 68.868 0.022 0.000 0.985 85 T HN 0.402 nan 8.240 nan 0.000 0.537 86 P HA -0.083 nan 4.420 nan 0.000 0.216 86 P C 1.197 178.470 177.300 -0.044 0.000 1.150 86 P CA 1.132 64.200 63.100 -0.053 0.000 0.843 86 P CB 0.047 31.724 31.700 -0.039 0.000 0.787 87 E N -0.166 120.025 120.200 -0.015 0.000 2.072 87 E HA -0.173 4.177 4.350 0.001 0.000 0.191 87 E C 1.987 178.588 176.600 0.001 0.000 0.985 87 E CA 1.092 57.488 56.400 -0.006 0.000 0.801 87 E CB -0.667 29.037 29.700 0.006 0.000 0.750 87 E HN 0.397 nan 8.360 nan 0.000 0.452 88 E N 0.331 120.537 120.200 0.010 0.000 2.085 88 E HA -0.183 4.168 4.350 0.001 0.000 0.194 88 E C 2.058 178.668 176.600 0.016 0.000 0.994 88 E CA 1.015 57.431 56.400 0.026 0.000 0.801 88 E CB -0.146 29.584 29.700 0.050 0.000 0.743 88 E HN 0.281 nan 8.360 nan 0.000 0.453 89 I N 0.350 120.910 120.570 -0.018 0.000 2.202 89 I HA -0.234 3.937 4.170 0.001 0.000 0.242 89 I C 2.315 178.412 176.117 -0.033 0.000 1.091 89 I CA 0.677 61.952 61.300 -0.041 0.000 1.368 89 I CB -0.156 37.750 38.000 -0.156 0.000 1.058 89 I HN -0.015 nan 8.210 nan 0.000 0.410 90 V N 0.596 120.483 119.914 -0.045 0.000 2.343 90 V HA -0.228 3.893 4.120 0.001 0.000 0.247 90 V C 2.468 178.566 176.094 0.006 0.000 1.051 90 V CA 1.711 63.991 62.300 -0.033 0.000 1.036 90 V CB -0.578 31.223 31.823 -0.038 0.000 0.654 90 V HN 0.392 nan 8.190 nan 0.000 0.451 91 E N -0.138 120.075 120.200 0.021 0.000 2.152 91 E HA -0.165 4.186 4.350 0.001 0.000 0.192 91 E C 2.285 178.935 176.600 0.083 0.000 0.983 91 E CA 0.684 57.111 56.400 0.045 0.000 0.818 91 E CB -0.322 29.400 29.700 0.037 0.000 0.758 91 E HN 0.369 nan 8.360 nan 0.000 0.467 92 R N 1.384 121.937 120.500 0.088 0.000 2.081 92 R HA -0.008 4.333 4.340 0.001 0.000 0.235 92 R C 2.074 178.533 176.300 0.265 0.000 1.131 92 R CA 1.630 57.827 56.100 0.162 0.000 0.960 92 R CB -0.819 29.549 30.300 0.114 0.000 0.856 92 R HN 0.125 nan 8.270 nan 0.000 0.436 93 A N 0.471 123.371 122.820 0.134 0.000 1.908 93 A HA -0.187 4.134 4.320 0.001 0.000 0.218 93 A C 2.275 179.882 177.584 0.038 0.000 1.181 93 A CA 1.703 53.773 52.037 0.055 0.000 0.627 93 A CB -0.617 18.374 19.000 -0.016 0.000 0.818 93 A HN 0.398 nan 8.150 nan 0.000 0.445 94 R N -1.021 119.515 120.500 0.060 0.000 2.091 94 R HA -0.143 4.198 4.340 0.001 0.000 0.238 94 R C 2.050 178.419 176.300 0.115 0.000 1.136 94 R CA 1.663 57.800 56.100 0.061 0.000 0.959 94 R CB -0.405 29.930 30.300 0.057 0.000 0.856 94 R HN 0.443 nan 8.270 nan 0.000 0.437 95 L N 0.559 121.904 121.223 0.202 0.000 2.046 95 L HA -0.093 4.248 4.340 0.001 0.000 0.208 95 L C 2.253 179.310 176.870 0.312 0.000 1.077 95 L CA 2.104 57.145 54.840 0.334 0.000 0.747 95 L CB -0.619 41.680 42.059 0.399 0.000 0.896 95 L HN 0.245 nan 8.230 nan 0.000 0.432 96 A N -1.297 121.549 122.820 0.044 0.000 1.902 96 A HA -0.158 4.162 4.320 0.001 0.000 0.217 96 A C 2.243 179.672 177.584 -0.259 0.000 1.181 96 A CA 2.001 53.661 52.037 -0.628 0.000 0.623 96 A CB -1.069 17.351 19.000 -0.966 0.000 0.818 96 A HN 0.295 nan 8.150 nan 0.000 0.443 97 V N -0.089 119.760 119.914 -0.108 0.000 2.407 97 V HA -0.317 3.803 4.120 0.001 0.000 0.248 97 V C 2.568 178.672 176.094 0.015 0.000 1.055 97 V CA 2.193 64.462 62.300 -0.052 0.000 1.049 97 V CB -0.985 30.817 31.823 -0.035 0.000 0.662 97 V HN 0.641 nan 8.190 nan 0.000 0.455 98 Q N -1.035 118.814 119.800 0.083 0.000 2.170 98 Q HA -0.162 4.179 4.340 0.001 0.000 0.203 98 Q C 1.863 177.910 176.000 0.079 0.000 0.976 98 Q CA 1.594 57.457 55.803 0.100 0.000 0.858 98 Q CB -0.148 28.687 28.738 0.162 0.000 0.907 98 Q HN 0.609 nan 8.270 nan 0.000 0.433 99 F N -1.029 118.883 119.950 -0.062 0.000 2.797 99 F HA 0.176 4.703 4.527 0.000 0.000 0.302 99 F C 1.410 177.143 175.800 -0.111 0.000 1.130 99 F CA 0.863 58.817 58.000 -0.077 0.000 1.387 99 F CB 0.706 39.627 39.000 -0.132 0.000 1.107 99 F HN 0.155 nan 8.300 nan 0.000 0.577 100 G N -0.259 108.553 108.800 0.019 0.000 2.179 100 G HA2 -0.113 3.847 3.960 0.001 0.000 0.220 100 G HA3 -0.113 3.847 3.960 0.001 0.000 0.220 100 G C 0.388 175.267 174.900 -0.037 0.000 0.990 100 G CA -0.266 44.829 45.100 -0.009 0.000 0.646 100 G HN 0.567 nan 8.290 nan 0.000 0.517 101 A N 0.053 122.809 122.820 -0.107 0.000 2.488 101 A HA 0.643 4.963 4.320 0.001 0.000 0.249 101 A C 1.111 178.640 177.584 -0.092 0.000 1.083 101 A CA 1.202 53.156 52.037 -0.138 0.000 0.768 101 A CB 0.292 19.132 19.000 -0.268 0.000 1.017 101 A HN 0.419 nan 8.150 nan 0.000 0.496 102 K N 0.549 120.916 120.400 -0.055 0.000 2.354 102 K HA 0.118 4.438 4.320 0.001 0.000 0.194 102 K C -0.295 176.176 176.600 -0.214 0.000 1.038 102 K CA 0.709 56.971 56.287 -0.042 0.000 1.052 102 K CB 0.628 33.202 32.500 0.124 0.000 0.861 102 K HN 0.660 nan 8.250 nan 0.000 0.535 103 T N 1.164 115.610 114.554 -0.179 0.000 2.886 103 T HA 0.410 4.761 4.350 0.001 0.000 0.292 103 T C -0.960 173.630 174.700 -0.183 0.000 1.012 103 T CA -0.665 61.301 62.100 -0.224 0.000 0.982 103 T CB 1.794 70.581 68.868 -0.134 0.000 1.018 103 T HN -0.130 nan 8.240 nan 0.000 0.451 104 I N 3.368 123.822 120.570 -0.194 0.000 2.354 104 I HA 0.419 4.589 4.170 0.001 0.000 0.292 104 I C -0.143 175.907 176.117 -0.112 0.000 0.989 104 I CA -0.908 60.304 61.300 -0.147 0.000 1.188 104 I CB 1.443 39.357 38.000 -0.143 0.000 1.342 104 I HN 0.329 nan 8.210 nan 0.000 0.457 105 V N 7.367 127.237 119.914 -0.073 0.000 2.370 105 V HA 0.412 4.532 4.120 0.001 0.000 0.283 105 V C 0.178 176.259 176.094 -0.021 0.000 1.023 105 V CA -0.615 61.653 62.300 -0.054 0.000 0.857 105 V CB 1.781 33.583 31.823 -0.035 0.000 0.985 105 V HN 0.420 nan 8.190 nan 0.000 0.443 106 L N 5.381 126.592 121.223 -0.019 0.000 2.287 106 L HA 0.626 4.966 4.340 0.001 0.000 0.287 106 L C -0.169 176.780 176.870 0.131 0.000 1.022 106 L CA -0.085 54.815 54.840 0.099 0.000 0.814 106 L CB 1.345 43.408 42.059 0.006 0.000 1.217 106 L HN 0.666 nan 8.230 nan 0.000 0.420 107 Q N 2.534 122.403 119.800 0.115 0.000 2.394 107 Q HA 0.719 5.060 4.340 0.001 0.000 0.273 107 Q C -1.198 174.617 176.000 -0.307 0.000 1.089 107 Q CA -0.489 55.293 55.803 -0.035 0.000 0.812 107 Q CB 2.720 31.447 28.738 -0.018 0.000 1.353 107 Q HN 0.786 nan 8.270 nan 0.000 0.438 108 S N 0.713 116.260 115.700 -0.254 0.000 2.625 108 S HA 0.747 5.218 4.470 0.001 0.000 0.271 108 S C -0.080 174.492 174.600 -0.046 0.000 1.161 108 S CA -0.535 57.441 58.200 -0.373 0.000 0.820 108 S CB 0.873 63.484 63.200 -0.983 0.000 1.137 108 S HN 0.776 nan 8.310 nan 0.000 0.470 109 G N -0.126 108.638 108.800 -0.059 0.000 2.699 109 G HA2 0.354 4.314 3.960 0.001 0.000 0.246 109 G HA3 0.354 4.314 3.960 0.001 0.000 0.246 109 G C -0.429 174.523 174.900 0.086 0.000 1.219 109 G CA -0.626 44.457 45.100 -0.029 0.000 0.866 109 G HN 0.790 nan 8.290 nan 0.000 0.572 110 E N 0.716 121.001 120.200 0.141 0.000 1.775 110 E HA 0.018 4.368 4.350 0.001 0.000 0.266 110 E C -0.747 176.079 176.600 0.377 0.000 1.191 110 E CA -0.044 56.566 56.400 0.349 0.000 1.048 110 E CB 0.393 30.144 29.700 0.085 0.000 1.081 110 E HN 0.310 nan 8.360 nan 0.000 0.434 111 D N 3.448 124.074 120.400 0.377 0.000 2.412 111 D HA 0.135 4.776 4.640 0.001 0.000 0.224 111 D C -1.810 174.685 176.300 0.326 0.000 1.093 111 D CA -2.646 51.510 54.000 0.260 0.000 0.850 111 D CB 1.472 42.346 40.800 0.124 0.000 1.046 111 D HN 0.042 nan 8.370 nan 0.000 0.507 112 P HA -0.134 nan 4.420 nan 0.000 0.218 112 P C 0.289 177.688 177.300 0.164 0.000 1.146 112 P CA 0.711 63.994 63.100 0.304 0.000 0.813 112 P CB -0.110 31.765 31.700 0.291 0.000 0.778 116 P HA 0.167 nan 4.420 nan 0.000 0.252 116 P C 0.344 177.652 177.300 0.014 0.000 1.211 116 P CA 0.706 63.597 63.100 -0.348 0.000 0.824 116 P CB 0.730 31.898 31.700 -0.887 0.000 1.077 117 D N 0.215 120.535 120.400 -0.134 0.000 2.149 117 D HA -0.073 4.567 4.640 0.001 0.000 0.201 117 D C 2.080 178.337 176.300 -0.071 0.000 0.972 117 D CA 0.865 54.818 54.000 -0.079 0.000 0.835 117 D CB -0.450 40.282 40.800 -0.113 0.000 0.966 117 D HN -0.020 nan 8.370 nan 0.000 0.476 118 V N 1.672 121.511 119.914 -0.125 0.000 2.358 118 V HA -0.199 3.922 4.120 0.001 0.000 0.246 118 V C 2.471 178.473 176.094 -0.153 0.000 1.047 118 V CA 0.886 63.104 62.300 -0.138 0.000 1.035 118 V CB -0.257 31.464 31.823 -0.169 0.000 0.658 118 V HN 0.153 nan 8.190 nan 0.000 0.452 119 I N 0.552 121.015 120.570 -0.178 0.000 2.163 119 I HA -0.220 3.950 4.170 0.001 0.000 0.243 119 I C 2.622 178.615 176.117 -0.207 0.000 1.085 119 I CA 1.789 62.892 61.300 -0.328 0.000 1.347 119 I CB -1.503 36.105 38.000 -0.654 0.000 1.044 119 I HN 0.301 nan 8.210 nan 0.000 0.408 120 S N 0.746 116.451 115.700 0.010 0.000 2.370 120 S HA -0.202 4.269 4.470 0.001 0.000 0.226 120 S C 1.609 176.206 174.600 -0.004 0.000 1.033 120 S CA 1.561 59.817 58.200 0.094 0.000 1.011 120 S CB -0.301 62.995 63.200 0.160 0.000 0.852 120 S HN 0.450 nan 8.310 nan 0.000 0.457 121 D N 1.247 121.623 120.400 -0.039 0.000 2.117 121 D HA -0.023 4.618 4.640 0.001 0.000 0.197 121 D C 1.869 178.124 176.300 -0.074 0.000 0.987 121 D CA 0.832 54.802 54.000 -0.050 0.000 0.829 121 D CB -0.383 40.382 40.800 -0.058 0.000 0.961 121 D HN 0.359 nan 8.370 nan 0.000 0.460 122 I N 0.433 120.930 120.570 -0.122 0.000 2.179 122 I HA -0.230 3.941 4.170 0.001 0.000 0.242 122 I C 2.458 178.495 176.117 -0.134 0.000 1.088 122 I CA 0.589 61.797 61.300 -0.153 0.000 1.357 122 I CB -0.183 37.665 38.000 -0.254 0.000 1.051 122 I HN -0.118 nan 8.210 nan 0.000 0.409 123 V N 0.954 120.787 119.914 -0.135 0.000 2.287 123 V HA -0.318 3.803 4.120 0.001 0.000 0.248 123 V C 2.441 178.501 176.094 -0.057 0.000 1.053 123 V CA 1.930 64.171 62.300 -0.099 0.000 1.027 123 V CB -0.714 31.067 31.823 -0.069 0.000 0.646 123 V HN 0.390 nan 8.190 nan 0.000 0.447 124 K N -0.431 119.948 120.400 -0.035 0.000 2.063 124 K HA -0.201 4.120 4.320 0.001 0.000 0.208 124 K C 2.212 178.797 176.600 -0.025 0.000 1.048 124 K CA 1.561 57.837 56.287 -0.017 0.000 0.928 124 K CB -0.213 32.282 32.500 -0.007 0.000 0.713 124 K HN 0.413 nan 8.250 nan 0.000 0.442 125 E N 0.744 120.921 120.200 -0.038 0.000 2.072 125 E HA -0.122 4.229 4.350 0.001 0.000 0.191 125 E C 2.062 178.639 176.600 -0.039 0.000 0.985 125 E CA 1.007 57.387 56.400 -0.034 0.000 0.801 125 E CB -0.141 29.535 29.700 -0.039 0.000 0.750 125 E HN 0.370 nan 8.360 nan 0.000 0.452 126 I N 1.045 121.580 120.570 -0.060 0.000 2.353 126 I HA -0.201 3.970 4.170 0.001 0.000 0.248 126 I C 2.151 178.226 176.117 -0.070 0.000 1.119 126 I CA 0.774 62.032 61.300 -0.070 0.000 1.417 126 I CB -0.148 37.792 38.000 -0.099 0.000 1.078 126 I HN -0.079 nan 8.210 nan 0.000 0.421 127 K N 1.384 121.747 120.400 -0.062 0.000 2.211 127 K HA -0.167 4.154 4.320 0.001 0.000 0.204 127 K C 1.865 178.464 176.600 -0.002 0.000 1.047 127 K CA 1.198 57.458 56.287 -0.045 0.000 0.935 127 K CB -0.332 32.157 32.500 -0.019 0.000 0.728 127 K HN 0.389 nan 8.250 nan 0.000 0.452 128 K N 0.139 120.539 120.400 -0.000 0.000 2.280 128 K HA -0.004 4.317 4.320 0.001 0.000 0.202 128 K C 1.803 178.417 176.600 0.023 0.000 1.047 128 K CA 0.864 57.161 56.287 0.016 0.000 0.942 128 K CB -0.058 32.447 32.500 0.009 0.000 0.739 128 K HN 0.129 nan 8.250 nan 0.000 0.457 129 M N -0.289 119.316 119.600 0.007 0.000 2.561 129 M HA 0.069 4.550 4.480 0.001 0.000 0.238 129 M C 0.504 176.828 176.300 0.040 0.000 1.131 129 M CA 0.343 55.651 55.300 0.014 0.000 1.046 129 M CB 0.600 33.194 32.600 -0.009 0.000 1.532 129 M HN 0.368 nan 8.290 nan 0.000 0.497 130 G N 1.771 110.615 108.800 0.074 0.000 2.198 130 G HA2 -0.185 3.776 3.960 0.001 0.000 0.257 130 G HA3 -0.185 3.776 3.960 0.001 0.000 0.257 130 G C -0.120 174.933 174.900 0.255 0.000 1.042 130 G CA 0.252 45.478 45.100 0.210 0.000 0.791 130 G HN 0.506 nan 8.290 nan 0.000 0.502 131 V N -3.514 116.320 119.914 -0.134 0.000 3.113 131 V HA 0.991 5.112 4.120 0.001 0.000 0.316 131 V C 0.614 175.933 176.094 -1.292 0.000 1.125 131 V CA -0.746 61.169 62.300 -0.642 0.000 1.026 131 V CB 1.670 33.272 31.823 -0.367 0.000 1.080 131 V HN 1.772 nan 8.190 nan 0.000 0.444 132 A N 1.352 123.140 122.820 -1.721 0.000 2.371 132 A HA 0.696 5.017 4.320 0.001 0.000 0.257 132 A C -0.218 177.053 177.584 -0.520 0.000 1.089 132 A CA -0.332 51.030 52.037 -1.125 0.000 0.794 132 A CB 0.526 19.101 19.000 -0.708 0.000 1.029 132 A HN 1.340 nan 8.150 nan 0.000 0.488 133 V N 2.176 121.899 119.914 -0.318 0.000 2.487 133 V HA 0.500 4.621 4.120 0.001 0.000 0.298 133 V C 0.055 176.100 176.094 -0.082 0.000 1.028 133 V CA -0.326 61.867 62.300 -0.178 0.000 0.860 133 V CB 1.843 33.582 31.823 -0.139 0.000 0.991 133 V HN 0.957 nan 8.190 nan 0.000 0.427 134 T N 6.382 120.889 114.554 -0.079 0.000 2.807 134 T HA 0.668 5.018 4.350 0.001 0.000 0.279 134 T C -0.433 174.201 174.700 -0.110 0.000 0.993 134 T CA -0.338 61.732 62.100 -0.049 0.000 0.970 134 T CB 1.094 69.931 68.868 -0.051 0.000 0.950 134 T HN 0.336 nan 8.240 nan 0.000 0.441 135 L N 2.044 123.157 121.223 -0.184 0.000 2.331 135 L HA 0.721 5.062 4.340 0.001 0.000 0.275 135 L C 0.412 176.855 176.870 -0.713 0.000 1.022 135 L CA -0.745 53.866 54.840 -0.383 0.000 0.812 135 L CB 1.868 43.710 42.059 -0.362 0.000 1.257 135 L HN 0.594 nan 8.230 nan 0.000 0.435 136 S N 2.981 118.401 115.700 -0.467 0.000 2.293 136 S HA 0.455 4.925 4.470 0.001 0.000 0.154 136 S C 0.027 174.575 174.600 -0.087 0.000 1.602 136 S CA -0.471 57.513 58.200 -0.359 0.000 1.260 136 S CB 0.156 63.270 63.200 -0.144 0.000 1.270 136 S HN 0.611 nan 8.310 nan 0.000 0.416 137 L N 2.458 123.713 121.223 0.053 0.000 2.858 137 L HA 0.506 4.846 4.340 0.001 0.000 0.251 137 L C 1.265 178.539 176.870 0.673 0.000 1.149 137 L CA 0.040 55.106 54.840 0.377 0.000 0.955 137 L CB -0.014 42.268 42.059 0.371 0.000 1.289 137 L HN 0.772 nan 8.230 nan 0.000 0.542 138 G N 1.268 110.409 108.800 0.568 0.000 2.545 138 G HA2 -0.200 3.760 3.960 0.001 0.000 0.216 138 G HA3 -0.200 3.760 3.960 0.001 0.000 0.216 138 G C -0.586 174.546 174.900 0.388 0.000 1.314 138 G CA -0.652 44.677 45.100 0.381 0.000 0.906 138 G HN 0.234 nan 8.290 nan 0.000 0.563 139 E N -0.156 120.007 120.200 -0.061 0.000 2.167 139 E HA 0.539 4.889 4.350 0.001 0.000 0.284 139 E C -0.825 175.380 176.600 -0.657 0.000 1.016 139 E CA -0.132 56.172 56.400 -0.159 0.000 0.817 139 E CB 0.933 30.524 29.700 -0.182 0.000 1.080 139 E HN 0.443 nan 8.360 nan 0.000 0.397 140 W N 2.483 123.683 121.300 -0.166 0.000 3.062 140 W HA 0.329 4.989 4.660 0.001 0.000 0.336 140 W C -2.292 173.743 176.519 -0.806 0.000 1.224 140 W CA -2.027 55.050 57.345 -0.446 0.000 1.159 140 W CB 0.331 29.637 29.460 -0.257 0.000 1.454 140 W HN 0.366 nan 8.180 nan 0.000 0.569 141 P HA 0.026 nan 4.420 nan 0.000 0.268 141 P C 0.899 177.847 177.300 -0.586 0.000 1.208 141 P CA -0.059 62.698 63.100 -0.572 0.000 0.777 141 P CB 0.695 32.015 31.700 -0.635 0.000 0.875 142 R N 1.545 121.847 120.500 -0.331 0.000 2.117 142 R HA -0.214 4.127 4.340 0.001 0.000 0.243 142 R C 1.784 178.012 176.300 -0.120 0.000 1.143 142 R CA 1.963 57.969 56.100 -0.156 0.000 0.968 142 R CB -0.321 29.954 30.300 -0.042 0.000 0.863 142 R HN 0.354 nan 8.270 nan 0.000 0.444 143 E N -0.463 119.659 120.200 -0.130 0.000 2.118 143 E HA -0.186 4.164 4.350 0.001 0.000 0.195 143 E C 1.761 178.330 176.600 -0.052 0.000 0.992 143 E CA 1.497 57.869 56.400 -0.045 0.000 0.804 143 E CB -0.431 29.271 29.700 0.003 0.000 0.741 143 E HN 0.531 nan 8.360 nan 0.000 0.458 144 Y N -0.633 119.382 120.300 -0.474 0.000 2.163 144 Y HA -0.094 4.456 4.550 0.000 0.000 0.288 144 Y C 2.229 177.505 175.900 -1.040 0.000 1.136 144 Y CA 0.493 58.044 58.100 -0.915 0.000 1.147 144 Y CB -1.173 36.652 38.460 -1.060 0.000 0.987 144 Y HN 0.269 nan 8.280 nan 0.000 0.509 145 Y N 0.297 120.364 120.300 -0.388 0.000 2.207 145 Y HA -0.224 4.326 4.550 0.000 0.000 0.287 145 Y C 2.563 178.535 175.900 0.119 0.000 1.156 145 Y CA 1.116 59.188 58.100 -0.046 0.000 1.182 145 Y CB -1.023 37.435 38.460 -0.003 0.000 0.979 145 Y HN 0.271 nan 8.280 nan 0.000 0.521 146 E N 0.482 120.778 120.200 0.160 0.000 2.072 146 E HA -0.200 4.151 4.350 0.001 0.000 0.191 146 E C 1.972 178.612 176.600 0.067 0.000 0.985 146 E CA 1.142 57.613 56.400 0.118 0.000 0.801 146 E CB 0.012 29.748 29.700 0.060 0.000 0.750 146 E HN 0.420 nan 8.360 nan 0.000 0.452 147 K N -0.189 120.184 120.400 -0.044 0.000 2.063 147 K HA -0.160 4.160 4.320 0.001 0.000 0.208 147 K C 1.931 178.612 176.600 0.134 0.000 1.048 147 K CA 1.524 57.789 56.287 -0.037 0.000 0.928 147 K CB -0.157 32.241 32.500 -0.171 0.000 0.713 147 K HN 0.300 nan 8.250 nan 0.000 0.442 148 W N 1.489 122.893 121.300 0.174 0.000 2.402 148 W HA -0.064 4.596 4.660 -0.000 0.000 0.286 148 W C 2.111 178.722 176.519 0.155 0.000 1.221 148 W CA 0.533 57.995 57.345 0.195 0.000 1.257 148 W CB -0.725 28.934 29.460 0.332 0.000 1.120 148 W HN 0.045 nan 8.180 nan 0.000 0.551 149 K N 1.112 121.703 120.400 0.317 0.000 2.025 149 K HA -0.163 4.157 4.320 0.001 0.000 0.207 149 K C 1.741 178.354 176.600 0.021 0.000 1.049 149 K CA 1.774 58.053 56.287 -0.014 0.000 0.933 149 K CB -0.401 31.991 32.500 -0.180 0.000 0.714 149 K HN 0.045 nan 8.250 nan 0.000 0.438 150 E N -0.477 119.760 120.200 0.061 0.000 2.153 150 E HA -0.157 4.193 4.350 0.001 0.000 0.194 150 E C 1.752 178.387 176.600 0.059 0.000 0.988 150 E CA 1.046 57.473 56.400 0.046 0.000 0.811 150 E CB -0.154 29.571 29.700 0.041 0.000 0.746 150 E HN 0.435 nan 8.360 nan 0.000 0.466 151 A N 0.045 122.925 122.820 0.100 0.000 2.119 151 A HA 0.100 4.420 4.320 0.001 0.000 0.217 151 A C 1.830 179.451 177.584 0.062 0.000 1.153 151 A CA 1.241 53.332 52.037 0.090 0.000 0.692 151 A CB -0.172 18.912 19.000 0.140 0.000 0.799 151 A HN 0.383 nan 8.150 nan 0.000 0.458 152 G N -2.800 106.036 108.800 0.060 0.000 2.183 152 G HA2 0.229 4.190 3.960 0.001 0.000 0.168 152 G HA3 0.229 4.190 3.960 0.001 0.000 0.168 152 G C 0.340 175.256 174.900 0.028 0.000 1.008 152 G CA 0.034 45.156 45.100 0.035 0.000 0.677 152 G HN 1.446 nan 8.290 nan 0.000 0.498 153 A N 0.364 123.224 122.820 0.066 0.000 2.540 153 A HA 0.500 4.821 4.320 0.001 0.000 0.239 153 A C 1.116 178.724 177.584 0.040 0.000 1.061 153 A CA 1.117 53.215 52.037 0.101 0.000 0.758 153 A CB 0.266 19.454 19.000 0.313 0.000 0.991 153 A HN 0.258 nan 8.150 nan 0.000 0.502 154 D N 1.121 121.566 120.400 0.074 0.000 2.323 154 D HA 0.066 4.707 4.640 0.001 0.000 0.218 154 D C 0.447 176.872 176.300 0.208 0.000 0.973 154 D CA 0.902 54.953 54.000 0.085 0.000 0.890 154 D CB 0.342 41.182 40.800 0.066 0.000 1.011 154 D HN 0.644 nan 8.370 nan 0.000 0.499 155 R N -0.658 120.021 120.500 0.298 0.000 2.808 155 R HA 0.535 4.875 4.340 0.001 0.000 0.272 155 R C -1.517 174.990 176.300 0.345 0.000 0.995 155 R CA -0.764 55.535 56.100 0.332 0.000 0.917 155 R CB 2.047 32.441 30.300 0.156 0.000 1.217 155 R HN -0.054 nan 8.270 nan 0.000 0.471 156 Y N 1.185 121.535 120.300 0.085 0.000 2.396 156 Y HA 0.398 4.948 4.550 0.000 0.000 0.332 156 Y C -1.308 174.558 175.900 -0.057 0.000 1.034 156 Y CA -0.813 57.224 58.100 -0.105 0.000 1.057 156 Y CB 1.603 39.752 38.460 -0.519 0.000 1.220 156 Y HN 0.381 nan 8.280 nan 0.000 0.440 157 L N 7.136 128.314 121.223 -0.074 0.000 2.272 157 L HA 0.509 4.849 4.340 0.001 0.000 0.289 157 L C -1.161 175.781 176.870 0.119 0.000 1.032 157 L CA -0.847 54.007 54.840 0.023 0.000 0.810 157 L CB 1.428 43.470 42.059 -0.030 0.000 1.205 157 L HN 0.504 nan 8.230 nan 0.000 0.422 158 L N 4.677 125.990 121.223 0.150 0.000 2.492 158 L HA 0.363 4.703 4.340 0.001 0.000 0.259 158 L C -0.071 176.845 176.870 0.077 0.000 1.229 158 L CA -0.080 54.862 54.840 0.170 0.000 0.903 158 L CB 0.683 42.867 42.059 0.209 0.000 1.114 158 L HN 0.474 nan 8.230 nan 0.000 0.494 159 R N 2.266 122.796 120.500 0.050 0.000 2.585 159 R HA 0.065 4.405 4.340 0.001 0.000 0.275 159 R C 1.193 177.518 176.300 0.042 0.000 1.018 159 R CA 0.430 56.528 56.100 -0.003 0.000 1.072 159 R CB 0.351 30.621 30.300 -0.049 0.000 0.953 159 R HN 0.652 nan 8.270 nan 0.000 0.419 160 H N 2.636 121.727 119.070 0.035 0.000 2.529 160 H HA -0.044 4.512 4.556 0.001 0.000 0.277 160 H C -0.010 175.417 175.328 0.164 0.000 0.999 160 H CA 0.840 56.953 56.048 0.110 0.000 1.256 160 H CB 0.365 30.180 29.762 0.088 0.000 1.402 160 H HN 0.715 nan 8.280 nan 0.000 0.566 161 E N 0.237 120.225 120.200 -0.354 0.000 4.458 161 E HA -0.221 4.130 4.350 0.001 0.000 0.172 161 E C 0.453 176.873 176.600 -0.300 0.000 1.192 161 E CA 2.013 58.233 56.400 -0.301 0.000 2.456 161 E CB -1.582 27.984 29.700 -0.222 0.000 1.755 161 E HN 0.545 nan 8.360 nan 0.000 0.473 162 T N -1.461 113.048 114.554 -0.076 0.000 3.097 162 T HA 0.659 5.010 4.350 0.001 0.000 0.332 162 T C -0.361 174.422 174.700 0.140 0.000 1.269 162 T CA 0.393 62.493 62.100 0.000 0.000 1.076 162 T CB 1.666 70.499 68.868 -0.057 0.000 1.209 162 T HN 0.334 nan 8.240 nan 0.000 0.474 163 A N 3.721 126.513 122.820 -0.045 0.000 2.251 163 A HA 0.271 4.592 4.320 0.001 0.000 0.209 163 A C 0.974 178.124 177.584 -0.723 0.000 1.187 163 A CA -0.094 51.585 52.037 -0.597 0.000 0.823 163 A CB -0.328 18.371 19.000 -0.501 0.000 0.846 163 A HN 0.690 nan 8.150 nan 0.000 0.486 164 N N 0.754 119.243 118.700 -0.351 0.000 2.406 164 N HA 0.186 4.926 4.740 0.001 0.000 0.251 164 N C -2.219 173.157 175.510 -0.223 0.000 1.069 164 N CA -1.783 51.111 53.050 -0.259 0.000 0.947 164 N CB 1.394 39.805 38.487 -0.127 0.000 1.111 164 N HN -0.054 nan 8.380 nan 0.000 0.497 165 P HA -0.083 nan 4.420 nan 0.000 0.218 165 P C 1.406 178.715 177.300 0.015 0.000 1.149 165 P CA 0.540 63.582 63.100 -0.096 0.000 0.817 165 P CB 0.531 32.197 31.700 -0.056 0.000 0.785 166 V N -0.386 119.519 119.914 -0.016 0.000 2.307 166 V HA -0.191 3.929 4.120 0.001 0.000 0.245 166 V C 2.351 178.456 176.094 0.018 0.000 1.045 166 V CA 1.439 63.742 62.300 0.004 0.000 1.024 166 V CB -1.220 30.595 31.823 -0.013 0.000 0.651 166 V HN 0.045 nan 8.190 nan 0.000 0.449 167 L N -0.401 120.822 121.223 0.001 0.000 2.046 167 L HA -0.197 4.144 4.340 0.001 0.000 0.208 167 L C 2.495 179.388 176.870 0.037 0.000 1.077 167 L CA 2.056 56.893 54.840 -0.005 0.000 0.747 167 L CB -1.012 41.024 42.059 -0.038 0.000 0.896 167 L HN 0.425 nan 8.230 nan 0.000 0.432 168 H N -0.333 118.727 119.070 -0.017 0.000 2.319 168 H HA -0.214 4.342 4.556 0.001 0.000 0.299 168 H C 2.345 177.698 175.328 0.042 0.000 1.092 168 H CA 2.108 58.178 56.048 0.036 0.000 1.302 168 H CB 0.208 30.024 29.762 0.090 0.000 1.373 168 H HN 0.203 nan 8.280 nan 0.000 0.497 169 R N 1.379 122.011 120.500 0.219 0.000 2.092 169 R HA -0.065 4.275 4.340 0.001 0.000 0.231 169 R C 2.381 178.715 176.300 0.057 0.000 1.119 169 R CA 1.531 57.712 56.100 0.135 0.000 0.970 169 R CB -0.175 30.177 30.300 0.087 0.000 0.864 169 R HN 0.266 nan 8.270 nan 0.000 0.440 170 K N -0.201 120.218 120.400 0.032 0.000 2.057 170 K HA -0.049 4.272 4.320 0.001 0.000 0.206 170 K C 1.910 178.497 176.600 -0.021 0.000 1.050 170 K CA 1.587 57.873 56.287 -0.001 0.000 0.935 170 K CB -0.128 32.366 32.500 -0.010 0.000 0.715 170 K HN 0.194 nan 8.250 nan 0.000 0.439 171 L N 0.224 121.435 121.223 -0.020 0.000 2.341 171 L HA -0.030 4.311 4.340 0.001 0.000 0.214 171 L C 0.663 177.478 176.870 -0.093 0.000 1.115 171 L CA 0.622 55.443 54.840 -0.032 0.000 0.820 171 L CB 0.086 42.171 42.059 0.043 0.000 0.944 171 L HN 0.032 nan 8.230 nan 0.000 0.452 172 R N 0.246 120.708 120.500 -0.062 0.000 2.629 172 R HA 0.193 4.533 4.340 0.001 0.000 0.277 172 R C -1.962 174.328 176.300 -0.016 0.000 1.637 172 R CA -1.174 54.884 56.100 -0.071 0.000 1.663 172 R CB 0.694 30.960 30.300 -0.056 0.000 1.228 172 R HN -0.063 nan 8.270 nan 0.000 0.632 173 P HA -0.098 nan 4.420 nan 0.000 0.234 173 P C -0.058 177.226 177.300 -0.027 0.000 1.167 173 P CA 0.885 63.969 63.100 -0.027 0.000 0.763 173 P CB 0.402 32.076 31.700 -0.043 0.000 0.835 174 D N -1.001 119.375 120.400 -0.039 0.000 2.349 174 D HA 0.023 4.664 4.640 0.001 0.000 0.215 174 D C 1.108 177.387 176.300 -0.034 0.000 1.016 174 D CA 0.862 54.835 54.000 -0.046 0.000 0.870 174 D CB 0.676 41.433 40.800 -0.071 0.000 0.917 174 D HN 0.237 nan 8.370 nan 0.000 0.524 175 T N -1.053 113.501 114.554 0.000 0.000 2.606 175 T HA 0.408 4.759 4.350 0.001 0.000 0.289 175 T C -1.607 173.131 174.700 0.064 0.000 1.113 175 T CA -0.263 61.845 62.100 0.014 0.000 1.106 175 T CB 1.401 70.274 68.868 0.007 0.000 1.611 175 T HN 0.096 nan 8.240 nan 0.000 0.471 176 S N -0.584 115.151 115.700 0.058 0.000 2.587 176 S HA 0.476 4.946 4.470 0.001 0.000 0.269 176 S C 0.132 174.591 174.600 -0.235 0.000 1.154 176 S CA -0.457 57.755 58.200 0.019 0.000 0.824 176 S CB 0.755 63.950 63.200 -0.008 0.000 1.118 176 S HN 0.679 nan 8.310 nan 0.000 0.462 177 F N 1.523 121.114 119.950 -0.598 0.000 2.171 177 F HA 0.015 4.542 4.527 0.001 0.000 0.300 177 F C 2.305 177.913 175.800 -0.321 0.000 1.090 177 F CA 2.251 59.781 58.000 -0.784 0.000 1.293 177 F CB -0.241 38.435 39.000 -0.541 0.000 1.013 177 F HN 0.965 nan 8.300 nan 0.000 0.486 178 E N 0.094 120.160 120.200 -0.223 0.000 2.058 178 E HA -0.336 4.015 4.350 0.001 0.000 0.194 178 E C 2.023 178.476 176.600 -0.246 0.000 0.997 178 E CA 1.717 57.987 56.400 -0.217 0.000 0.801 178 E CB -0.419 29.245 29.700 -0.059 0.000 0.746 178 E HN 0.483 nan 8.360 nan 0.000 0.450 179 N N -0.028 118.560 118.700 -0.187 0.000 2.142 179 N HA -0.166 4.574 4.740 0.001 0.000 0.186 179 N C 1.860 177.272 175.510 -0.163 0.000 1.023 179 N CA 1.227 54.191 53.050 -0.143 0.000 0.852 179 N CB -0.059 38.369 38.487 -0.098 0.000 0.998 179 N HN -0.013 nan 8.380 nan 0.000 0.424 180 R N 0.145 120.511 120.500 -0.223 0.000 2.073 180 R HA -0.033 4.307 4.340 0.001 0.000 0.234 180 R C 1.965 178.139 176.300 -0.209 0.000 1.134 180 R CA 0.981 56.984 56.100 -0.163 0.000 0.952 180 R CB -0.951 29.268 30.300 -0.135 0.000 0.850 180 R HN 0.333 nan 8.270 nan 0.000 0.433 181 L N 0.828 121.787 121.223 -0.440 0.000 2.046 181 L HA -0.049 4.291 4.340 0.001 0.000 0.208 181 L C 0.164 176.934 176.870 -0.167 0.000 1.077 181 L CA 1.492 56.134 54.840 -0.330 0.000 0.747 181 L CB -0.842 40.891 42.059 -0.544 0.000 0.896 181 L HN 0.166 nan 8.230 nan 0.000 0.432 185 L N 0.317 121.533 121.223 -0.011 0.000 2.093 185 L HA -0.128 4.213 4.340 0.001 0.000 0.208 185 L C 2.311 179.192 176.870 0.019 0.000 1.085 185 L CA 1.956 56.791 54.840 -0.008 0.000 0.755 185 L CB -0.632 41.414 42.059 -0.023 0.000 0.904 185 L HN 0.290 nan 8.230 nan 0.000 0.435 186 T N 0.355 114.923 114.554 0.024 0.000 2.708 186 T HA -0.144 4.207 4.350 0.001 0.000 0.266 186 T C 1.992 176.729 174.700 0.061 0.000 1.037 186 T CA 1.191 63.328 62.100 0.062 0.000 1.146 186 T CB -0.247 68.691 68.868 0.115 0.000 0.865 186 T HN 0.168 nan 8.240 nan 0.000 0.435 187 L N 0.791 121.981 121.223 -0.056 0.000 2.012 187 L HA -0.187 4.153 4.340 0.001 0.000 0.210 187 L C 2.944 179.895 176.870 0.135 0.000 1.073 187 L CA 1.328 56.103 54.840 -0.108 0.000 0.748 187 L CB -0.580 41.218 42.059 -0.436 0.000 0.891 187 L HN 0.105 nan 8.230 nan 0.000 0.431 188 K N -0.502 119.954 120.400 0.094 0.000 2.057 188 K HA -0.229 4.092 4.320 0.001 0.000 0.207 188 K C 1.932 178.594 176.600 0.105 0.000 1.049 188 K CA 1.501 57.856 56.287 0.114 0.000 0.931 188 K CB -0.487 32.054 32.500 0.069 0.000 0.714 188 K HN 0.510 nan 8.250 nan 0.000 0.440 189 E N 0.315 120.566 120.200 0.085 0.000 2.153 189 E HA -0.119 4.231 4.350 0.001 0.000 0.194 189 E C 1.777 178.429 176.600 0.087 0.000 0.988 189 E CA 1.092 57.535 56.400 0.072 0.000 0.811 189 E CB -0.078 29.657 29.700 0.059 0.000 0.746 189 E HN 0.357 nan 8.360 nan 0.000 0.466 190 L N -0.702 120.601 121.223 0.134 0.000 2.552 190 L HA 0.105 4.445 4.340 0.001 0.000 0.227 190 L C 1.473 178.384 176.870 0.068 0.000 1.146 190 L CA 0.568 55.487 54.840 0.131 0.000 0.858 190 L CB 0.161 42.363 42.059 0.238 0.000 0.969 190 L HN 0.445 nan 8.230 nan 0.000 0.451 191 G N -1.616 107.243 108.800 0.097 0.000 2.159 191 G HA2 -0.296 3.665 3.960 0.001 0.000 0.227 191 G HA3 -0.296 3.665 3.960 0.001 0.000 0.227 191 G C 0.024 174.961 174.900 0.061 0.000 0.986 191 G CA -0.561 44.571 45.100 0.053 0.000 0.651 191 G HN 0.210 nan 8.290 nan 0.000 0.523 192 Y N 1.521 121.868 120.300 0.079 0.000 2.480 192 Y HA 0.351 4.903 4.550 0.003 0.000 0.338 192 Y C 1.309 177.270 175.900 0.101 0.000 1.220 192 Y CA 0.161 58.321 58.100 0.100 0.000 1.430 192 Y CB 0.491 39.015 38.460 0.106 0.000 1.311 192 Y HN 0.232 nan 8.280 nan 0.000 0.575 193 E N 1.754 122.118 120.200 0.274 0.000 2.299 193 E HA 0.108 4.459 4.350 0.001 0.000 0.272 193 E C -0.320 176.426 176.600 0.243 0.000 1.043 193 E CA -0.168 56.361 56.400 0.214 0.000 0.895 193 E CB 0.440 30.238 29.700 0.163 0.000 1.011 193 E HN 0.556 nan 8.360 nan 0.000 0.432 194 T N -0.173 114.519 114.554 0.231 0.000 2.829 194 T HA 0.607 4.958 4.350 0.001 0.000 0.280 194 T C 0.127 174.964 174.700 0.228 0.000 0.999 194 T CA -0.980 61.258 62.100 0.230 0.000 0.983 194 T CB 1.761 70.778 68.868 0.248 0.000 0.968 194 T HN 0.380 nan 8.240 nan 0.000 0.446 195 G N 0.904 109.778 108.800 0.124 0.000 2.416 195 G HA2 0.724 4.685 3.960 0.001 0.000 0.324 195 G HA3 0.724 4.685 3.960 0.001 0.000 0.324 195 G C -0.346 174.475 174.900 -0.132 0.000 1.194 195 G CA -0.527 44.593 45.100 0.033 0.000 0.922 195 G HN 1.124 nan 8.290 nan 0.000 0.467 196 A N 1.017 123.633 122.820 -0.340 0.000 3.509 196 A HA 1.089 5.410 4.320 0.001 0.000 0.188 196 A C 0.544 178.080 177.584 -0.080 0.000 1.116 196 A CA -0.100 51.718 52.037 -0.366 0.000 0.859 196 A CB 1.100 19.453 19.000 -1.078 0.000 1.471 196 A HN 2.501 nan 8.150 nan 0.000 0.606 197 G N -2.480 106.378 108.800 0.097 0.000 2.354 197 G HA2 0.573 4.534 3.960 0.001 0.000 0.582 197 G HA3 0.573 4.534 3.960 0.001 0.000 0.582 197 G C -0.560 174.140 174.900 -0.333 0.000 1.316 197 G CA 0.384 45.480 45.100 -0.007 0.000 0.995 197 G HN 2.346 nan 8.290 nan 0.000 0.573 198 S N -1.445 114.101 115.700 -0.257 0.000 2.588 198 S HA 0.791 5.261 4.470 0.001 0.000 0.269 198 S C -0.537 173.947 174.600 -0.193 0.000 1.157 198 S CA -0.803 57.189 58.200 -0.347 0.000 0.824 198 S CB 1.742 64.712 63.200 -0.383 0.000 1.126 198 S HN 0.919 nan 8.310 nan 0.000 0.464 199 M N 1.506 120.980 119.600 -0.209 0.000 2.409 199 M HA 0.577 5.058 4.480 0.001 0.000 0.329 199 M C -1.126 175.115 176.300 -0.097 0.000 1.180 199 M CA -0.749 54.463 55.300 -0.146 0.000 1.053 199 M CB 1.739 34.227 32.600 -0.187 0.000 1.586 199 M HN 0.551 nan 8.290 nan 0.000 0.461 200 V N 1.312 121.200 119.914 -0.044 0.000 2.495 200 V HA 0.653 4.773 4.120 0.001 0.000 0.298 200 V C 0.602 176.712 176.094 0.028 0.000 1.031 200 V CA -0.069 62.219 62.300 -0.019 0.000 0.871 200 V CB 1.323 33.135 31.823 -0.019 0.000 0.988 200 V HN 1.113 nan 8.190 nan 0.000 0.432 201 G N 4.197 113.008 108.800 0.019 0.000 2.130 201 G HA2 -0.182 3.779 3.960 0.001 0.000 0.216 201 G HA3 -0.182 3.779 3.960 0.001 0.000 0.216 201 G C -0.062 174.862 174.900 0.040 0.000 0.999 201 G CA -0.137 44.999 45.100 0.059 0.000 0.686 201 G HN 0.588 nan 8.290 nan 0.000 0.515 202 L N 1.000 122.155 121.223 -0.112 0.000 2.483 202 L HA 0.283 4.624 4.340 0.001 0.000 0.276 202 L C -1.382 175.324 176.870 -0.273 0.000 1.213 202 L CA -1.538 53.076 54.840 -0.376 0.000 0.843 202 L CB 0.249 42.104 42.059 -0.340 0.000 1.107 202 L HN -0.038 nan 8.230 nan 0.000 0.487 203 P HA 0.064 nan 4.420 nan 0.000 0.267 203 P C 0.701 177.926 177.300 -0.126 0.000 1.209 203 P CA 0.618 63.614 63.100 -0.172 0.000 0.763 203 P CB 0.829 32.429 31.700 -0.167 0.000 0.816 204 G N 1.696 110.451 108.800 -0.075 0.000 2.199 204 G HA2 -0.272 3.689 3.960 0.001 0.000 0.254 204 G HA3 -0.272 3.689 3.960 0.001 0.000 0.254 204 G C 0.204 175.070 174.900 -0.057 0.000 0.982 204 G CA -0.114 44.951 45.100 -0.058 0.000 0.632 204 G HN 0.664 nan 8.290 nan 0.000 0.529 205 Q N 1.525 121.284 119.800 -0.068 0.000 2.288 205 Q HA 0.556 4.897 4.340 0.001 0.000 0.254 205 Q C 0.779 176.758 176.000 -0.036 0.000 0.932 205 Q CA 0.406 56.173 55.803 -0.059 0.000 0.902 205 Q CB 0.651 29.344 28.738 -0.075 0.000 1.203 205 Q HN 0.546 nan 8.270 nan 0.000 0.415 206 T N 0.143 114.679 114.554 -0.029 0.000 2.938 206 T HA 0.358 4.709 4.350 0.001 0.000 0.285 206 T C 1.362 176.056 174.700 -0.011 0.000 1.028 206 T CA -0.937 61.152 62.100 -0.018 0.000 1.005 206 T CB 0.640 69.498 68.868 -0.018 0.000 1.157 206 T HN 0.542 nan 8.240 nan 0.000 0.550 207 I N 0.736 121.304 120.570 -0.004 0.000 2.226 207 I HA -0.126 4.045 4.170 0.001 0.000 0.245 207 I C 2.032 178.151 176.117 0.003 0.000 1.100 207 I CA 1.441 62.742 61.300 0.002 0.000 1.374 207 I CB -1.142 36.860 38.000 0.002 0.000 1.057 207 I HN 0.708 nan 8.210 nan 0.000 0.413 208 D N 1.002 121.401 120.400 -0.002 0.000 2.144 208 D HA -0.178 4.462 4.640 0.001 0.000 0.199 208 D C 1.734 178.032 176.300 -0.003 0.000 0.984 208 D CA 1.102 55.101 54.000 -0.001 0.000 0.834 208 D CB -0.157 40.639 40.800 -0.006 0.000 0.955 208 D HN 0.324 nan 8.370 nan 0.000 0.465 209 D N 0.369 120.761 120.400 -0.013 0.000 2.123 209 D HA -0.106 4.535 4.640 0.001 0.000 0.196 209 D C 2.403 178.704 176.300 0.002 0.000 0.992 209 D CA 0.405 54.393 54.000 -0.021 0.000 0.833 209 D CB -0.265 40.514 40.800 -0.035 0.000 0.954 209 D HN 0.266 nan 8.370 nan 0.000 0.455 210 L N 0.497 121.726 121.223 0.010 0.000 2.046 210 L HA -0.149 4.191 4.340 0.001 0.000 0.208 210 L C 2.611 179.509 176.870 0.047 0.000 1.077 210 L CA 0.630 55.488 54.840 0.029 0.000 0.747 210 L CB -0.543 41.529 42.059 0.023 0.000 0.896 210 L HN -0.054 nan 8.230 nan 0.000 0.432 211 V N -0.059 119.877 119.914 0.037 0.000 2.332 211 V HA -0.312 3.808 4.120 0.001 0.000 0.248 211 V C 2.138 178.267 176.094 0.058 0.000 1.055 211 V CA 2.010 64.336 62.300 0.044 0.000 1.038 211 V CB -0.572 31.271 31.823 0.034 0.000 0.651 211 V HN 0.440 nan 8.190 nan 0.000 0.450 212 D N -0.190 120.238 120.400 0.046 0.000 2.144 212 D HA -0.150 4.490 4.640 0.001 0.000 0.199 212 D C 1.952 178.321 176.300 0.114 0.000 0.984 212 D CA 1.226 55.259 54.000 0.055 0.000 0.834 212 D CB -0.352 40.447 40.800 -0.003 0.000 0.955 212 D HN 0.440 nan 8.370 nan 0.000 0.465 213 D N 0.340 120.817 120.400 0.128 0.000 2.097 213 D HA -0.097 4.543 4.640 0.001 0.000 0.195 213 D C 2.416 178.878 176.300 0.270 0.000 0.989 213 D CA 0.451 54.603 54.000 0.253 0.000 0.827 213 D CB -0.223 40.730 40.800 0.255 0.000 0.966 213 D HN 0.241 nan 8.370 nan 0.000 0.456 214 L N 0.406 121.728 121.223 0.166 0.000 2.017 214 L HA -0.162 4.179 4.340 0.001 0.000 0.208 214 L C 2.658 179.590 176.870 0.104 0.000 1.073 214 L CA 0.738 55.648 54.840 0.116 0.000 0.745 214 L CB -0.411 41.680 42.059 0.053 0.000 0.894 214 L HN 0.031 nan 8.230 nan 0.000 0.432 215 L N -1.410 119.878 121.223 0.107 0.000 2.093 215 L HA -0.232 4.108 4.340 0.001 0.000 0.208 215 L C 2.545 179.485 176.870 0.117 0.000 1.085 215 L CA 1.094 55.984 54.840 0.085 0.000 0.755 215 L CB -0.530 41.576 42.059 0.079 0.000 0.904 215 L HN 0.172 nan 8.230 nan 0.000 0.435 216 F N 0.780 120.761 119.950 0.052 0.000 2.102 216 F HA -0.229 4.299 4.527 0.001 0.000 0.298 216 F C 2.163 178.087 175.800 0.207 0.000 1.105 216 F CA 1.557 59.627 58.000 0.116 0.000 1.239 216 F CB -0.169 38.868 39.000 0.061 0.000 0.991 216 F HN -0.130 nan 8.300 nan 0.000 0.474 217 L N 0.079 121.436 121.223 0.223 0.000 2.046 217 L HA -0.217 4.124 4.340 0.001 0.000 0.208 217 L C 2.481 179.369 176.870 0.030 0.000 1.077 217 L CA 1.678 56.666 54.840 0.246 0.000 0.747 217 L CB -0.757 41.480 42.059 0.296 0.000 0.896 217 L HN 0.086 nan 8.230 nan 0.000 0.432 218 K N 0.736 121.121 120.400 -0.025 0.000 2.057 218 K HA -0.226 4.094 4.320 0.001 0.000 0.206 218 K C 1.964 178.462 176.600 -0.171 0.000 1.050 218 K CA 1.576 57.808 56.287 -0.092 0.000 0.935 218 K CB -0.188 32.261 32.500 -0.084 0.000 0.715 218 K HN 0.292 nan 8.250 nan 0.000 0.439 219 E N -0.712 119.343 120.200 -0.240 0.000 2.058 219 E HA -0.238 4.112 4.350 0.001 0.000 0.194 219 E C 1.231 177.477 176.600 -0.591 0.000 0.997 219 E CA 1.330 57.483 56.400 -0.411 0.000 0.801 219 E CB -0.080 29.308 29.700 -0.521 0.000 0.746 219 E HN 0.512 nan 8.360 nan 0.000 0.450 220 H N -0.660 118.091 119.070 -0.532 0.000 2.575 220 H HA 0.041 4.597 4.556 0.001 0.000 0.267 220 H C 0.134 174.979 175.328 -0.805 0.000 0.966 220 H CA 0.877 56.453 56.048 -0.788 0.000 1.165 220 H CB 0.350 29.327 29.762 -1.309 0.000 1.433 220 H HN 0.248 nan 8.280 nan 0.000 0.544 221 D N 0.368 120.503 120.400 -0.442 0.000 2.697 221 D HA -0.211 4.429 4.640 0.001 0.000 0.238 221 D C -0.696 175.479 176.300 -0.208 0.000 1.152 221 D CA 0.167 54.024 54.000 -0.240 0.000 0.666 221 D CB -2.013 38.694 40.800 -0.155 0.000 1.037 221 D HN 0.131 nan 8.370 nan 0.000 0.423 222 F N 0.045 119.995 119.950 0.001 0.000 2.506 222 F HA 0.137 4.664 4.527 0.001 0.000 0.351 222 F C 2.026 177.845 175.800 0.032 0.000 1.136 222 F CA -0.311 57.704 58.000 0.025 0.000 1.298 222 F CB 0.462 39.486 39.000 0.042 0.000 1.145 222 F HN -0.093 nan 8.300 nan 0.000 0.593 223 D N 1.195 121.745 120.400 0.250 0.000 2.144 223 D HA -0.047 4.593 4.640 0.001 0.000 0.200 223 D C 0.168 176.552 176.300 0.141 0.000 0.978 223 D CA 1.638 55.731 54.000 0.155 0.000 0.833 223 D CB 0.124 41.009 40.800 0.141 0.000 0.961 223 D HN 0.329 nan 8.370 nan 0.000 0.470 224 M N -0.641 119.058 119.600 0.165 0.000 2.518 224 M HA 0.443 4.923 4.480 0.001 0.000 0.300 224 M C -1.418 174.945 176.300 0.104 0.000 1.175 224 M CA -0.790 54.578 55.300 0.114 0.000 0.890 224 M CB 3.846 36.498 32.600 0.087 0.000 1.710 224 M HN -0.460 nan 8.290 nan 0.000 0.453 225 V N 1.179 121.141 119.914 0.079 0.000 2.524 225 V HA 0.679 4.799 4.120 0.001 0.000 0.297 225 V C -0.146 175.974 176.094 0.043 0.000 1.035 225 V CA -0.762 61.576 62.300 0.064 0.000 0.867 225 V CB 1.799 33.680 31.823 0.096 0.000 1.004 225 V HN 0.998 nan 8.190 nan 0.000 0.426 226 G N 5.066 113.879 108.800 0.023 0.000 2.370 226 G HA2 0.769 4.730 3.960 0.001 0.000 0.317 226 G HA3 0.769 4.730 3.960 0.001 0.000 0.317 226 G C -0.918 173.979 174.900 -0.005 0.000 1.162 226 G CA -0.356 44.753 45.100 0.015 0.000 0.922 226 G HN 0.593 nan 8.290 nan 0.000 0.454 227 I N 1.780 122.346 120.570 -0.006 0.000 2.533 227 I HA 0.689 4.859 4.170 0.001 0.000 0.290 227 I C 0.434 176.530 176.117 -0.035 0.000 1.056 227 I CA -0.626 60.658 61.300 -0.027 0.000 1.057 227 I CB 2.602 40.592 38.000 -0.018 0.000 1.240 227 I HN 0.636 nan 8.210 nan 0.000 0.423 228 G N 5.577 114.346 108.800 -0.051 0.000 2.695 228 G HA2 0.682 4.643 3.960 0.001 0.000 0.290 228 G HA3 0.682 4.643 3.960 0.001 0.000 0.290 228 G C -3.250 171.608 174.900 -0.070 0.000 1.410 228 G CA -1.204 43.859 45.100 -0.061 0.000 0.844 228 G HN 0.255 nan 8.290 nan 0.000 0.478 229 P HA 0.301 nan 4.420 nan 0.000 0.278 229 P C -0.751 176.512 177.300 -0.062 0.000 1.238 229 P CA -0.504 62.568 63.100 -0.048 0.000 0.794 229 P CB 1.248 32.924 31.700 -0.040 0.000 0.955 230 F N 3.639 123.514 119.950 -0.125 0.000 2.538 230 F HA 0.291 4.818 4.527 0.001 0.000 0.371 230 F C -0.309 175.437 175.800 -0.090 0.000 1.087 230 F CA -0.187 57.743 58.000 -0.116 0.000 1.250 230 F CB -0.135 38.812 39.000 -0.089 0.000 1.110 230 F HN 0.120 nan 8.300 nan 0.000 0.570 231 I N 8.375 128.409 120.570 -0.893 0.000 2.439 231 I HA 0.282 4.453 4.170 0.001 0.000 0.283 231 I C -2.348 173.257 176.117 -0.853 0.000 1.023 231 I CA -2.194 58.656 61.300 -0.751 0.000 1.100 231 I CB 1.623 39.352 38.000 -0.451 0.000 1.238 231 I HN 0.458 nan 8.210 nan 0.000 0.445 232 P HA -0.009 nan 4.420 nan 0.000 0.265 232 P C -0.840 176.432 177.300 -0.047 0.000 1.193 232 P CA 0.285 63.184 63.100 -0.336 0.000 0.765 232 P CB 0.325 31.961 31.700 -0.107 0.000 0.823 233 H N 5.582 124.661 119.070 0.015 0.000 2.466 233 H HA 0.223 4.779 4.556 0.001 0.000 0.338 233 H C -1.782 173.570 175.328 0.039 0.000 1.091 233 H CA -2.420 53.651 56.048 0.037 0.000 1.207 233 H CB 1.877 31.677 29.762 0.063 0.000 1.466 233 H HN 0.230 nan 8.280 nan 0.000 0.493 234 P HA -0.072 nan 4.420 nan 0.000 0.222 234 P C 0.103 177.509 177.300 0.176 0.000 1.147 234 P CA 0.873 64.017 63.100 0.073 0.000 0.790 234 P CB 0.577 32.256 31.700 -0.034 0.000 0.780 235 D N 0.255 120.887 120.400 0.387 0.000 2.561 235 D HA 0.079 4.719 4.640 0.001 0.000 0.232 235 D C 0.777 177.132 176.300 0.091 0.000 1.198 235 D CA 0.453 54.577 54.000 0.207 0.000 0.826 235 D CB 0.235 41.157 40.800 0.203 0.000 0.992 235 D HN 0.296 nan 8.370 nan 0.000 0.490 236 T N -3.908 110.716 114.554 0.116 0.000 2.901 236 T HA 0.406 4.756 4.350 0.001 0.000 0.293 236 T C -2.371 172.367 174.700 0.064 0.000 1.084 236 T CA -1.802 60.328 62.100 0.050 0.000 1.008 236 T CB 2.555 71.459 68.868 0.060 0.000 1.170 236 T HN -0.395 nan 8.240 nan 0.000 0.509 237 P HA 0.148 nan 4.420 nan 0.000 0.225 237 P C 0.868 178.208 177.300 0.067 0.000 1.148 237 P CA 0.702 63.823 63.100 0.035 0.000 0.779 237 P CB -0.036 31.667 31.700 0.004 0.000 0.780 238 L N -2.046 119.249 121.223 0.119 0.000 2.741 238 L HA 0.290 4.630 4.340 0.001 0.000 0.237 238 L C 2.012 179.020 176.870 0.230 0.000 1.178 238 L CA -0.122 54.830 54.840 0.187 0.000 0.973 238 L CB -0.611 41.610 42.059 0.270 0.000 1.255 238 L HN -0.084 nan 8.230 nan 0.000 0.498 239 A N 1.020 123.935 122.820 0.158 0.000 1.958 239 A HA -0.219 4.102 4.320 0.001 0.000 0.221 239 A C 1.769 179.412 177.584 0.099 0.000 1.178 239 A CA 1.874 53.985 52.037 0.124 0.000 0.642 239 A CB -0.321 18.733 19.000 0.091 0.000 0.816 239 A HN 0.506 nan 8.150 nan 0.000 0.453 240 N N 0.141 118.898 118.700 0.094 0.000 2.270 240 N HA 0.068 4.809 4.740 0.001 0.000 0.198 240 N C -0.218 175.347 175.510 0.092 0.000 1.117 240 N CA 0.123 53.217 53.050 0.074 0.000 0.845 240 N CB 0.254 38.773 38.487 0.053 0.000 0.980 240 N HN 0.521 nan 8.380 nan 0.000 0.486 241 E N 1.035 121.324 120.200 0.148 0.000 2.342 241 E HA 0.199 4.550 4.350 0.001 0.000 0.257 241 E C 0.223 176.937 176.600 0.190 0.000 1.150 241 E CA -0.149 56.359 56.400 0.181 0.000 0.926 241 E CB 1.487 31.338 29.700 0.251 0.000 1.074 241 E HN 0.017 nan 8.360 nan 0.000 0.449 242 K N 1.345 121.851 120.400 0.175 0.000 2.270 242 K HA 0.090 4.411 4.320 0.001 0.000 0.276 242 K C 0.374 177.084 176.600 0.182 0.000 1.023 242 K CA -0.276 56.092 56.287 0.134 0.000 0.955 242 K CB 0.654 33.213 32.500 0.098 0.000 0.975 242 K HN 0.378 nan 8.250 nan 0.000 0.471 243 K N 0.483 120.917 120.400 0.056 0.000 2.319 243 K HA 0.136 4.457 4.320 0.001 0.000 0.265 243 K C 0.312 176.960 176.600 0.079 0.000 1.000 243 K CA -0.578 55.700 56.287 -0.015 0.000 0.943 243 K CB 0.393 32.841 32.500 -0.087 0.000 0.950 243 K HN 0.607 nan 8.250 nan 0.000 0.485 244 G N 1.296 110.150 108.800 0.090 0.000 2.491 244 G HA2 -0.014 3.947 3.960 0.001 0.000 0.242 244 G HA3 -0.014 3.947 3.960 0.001 0.000 0.242 244 G C -0.886 174.053 174.900 0.065 0.000 1.266 244 G CA -0.419 44.736 45.100 0.092 0.000 0.844 244 G HN 0.816 nan 8.290 nan 0.000 0.571 245 D N 0.617 121.059 120.400 0.069 0.000 2.348 245 D HA 0.133 4.774 4.640 0.001 0.000 0.253 245 D C 1.005 177.367 176.300 0.104 0.000 1.161 245 D CA -0.495 53.558 54.000 0.089 0.000 0.876 245 D CB 0.541 41.387 40.800 0.076 0.000 1.160 245 D HN 0.164 nan 8.370 nan 0.000 0.459 246 F N 2.743 122.695 119.950 0.003 0.000 2.102 246 F HA -0.172 4.355 4.527 0.001 0.000 0.298 246 F C 2.045 177.856 175.800 0.018 0.000 1.105 246 F CA 1.542 59.538 58.000 -0.007 0.000 1.239 246 F CB -0.407 38.581 39.000 -0.020 0.000 0.991 246 F HN 0.398 nan 8.300 nan 0.000 0.474 247 T N 1.303 115.911 114.554 0.091 0.000 2.746 247 T HA -0.186 4.165 4.350 0.001 0.000 0.267 247 T C 1.851 176.567 174.700 0.028 0.000 1.039 247 T CA 1.452 63.587 62.100 0.058 0.000 1.142 247 T CB -0.594 68.400 68.868 0.211 0.000 0.866 247 T HN 0.237 nan 8.240 nan 0.000 0.444 248 L N 1.265 122.507 121.223 0.032 0.000 2.046 248 L HA -0.058 4.283 4.340 0.001 0.000 0.208 248 L C 2.456 179.315 176.870 -0.019 0.000 1.077 248 L CA 1.814 56.673 54.840 0.033 0.000 0.747 248 L CB -1.225 40.855 42.059 0.035 0.000 0.896 248 L HN 0.179 nan 8.230 nan 0.000 0.432 249 T N -0.276 114.223 114.554 -0.093 0.000 2.746 249 T HA -0.185 4.165 4.350 0.001 0.000 0.267 249 T C 1.811 176.397 174.700 -0.191 0.000 1.039 249 T CA 1.582 63.602 62.100 -0.134 0.000 1.142 249 T CB -0.403 68.371 68.868 -0.158 0.000 0.866 249 T HN 0.257 nan 8.240 nan 0.000 0.444 250 L N 1.212 122.228 121.223 -0.345 0.000 2.046 250 L HA -0.028 4.313 4.340 0.001 0.000 0.208 250 L C 2.196 179.064 176.870 -0.003 0.000 1.077 250 L CA 1.767 56.394 54.840 -0.354 0.000 0.747 250 L CB -0.445 41.208 42.059 -0.676 0.000 0.896 250 L HN 0.116 nan 8.230 nan 0.000 0.432 251 K N -1.516 118.984 120.400 0.167 0.000 2.097 251 K HA -0.147 4.173 4.320 0.001 0.000 0.206 251 K C 2.020 178.684 176.600 0.105 0.000 1.049 251 K CA 1.357 57.783 56.287 0.231 0.000 0.933 251 K CB -0.226 32.378 32.500 0.173 0.000 0.717 251 K HN 0.268 nan 8.250 nan 0.000 0.442 252 M N 0.527 120.154 119.600 0.046 0.000 2.117 252 M HA -0.135 4.345 4.480 0.001 0.000 0.262 252 M C 2.299 178.611 176.300 0.020 0.000 1.065 252 M CA 1.368 56.685 55.300 0.029 0.000 1.114 252 M CB -0.647 31.959 32.600 0.011 0.000 1.361 252 M HN -0.040 nan 8.290 nan 0.000 0.408 253 V N 0.485 120.397 119.914 -0.003 0.000 2.295 253 V HA -0.235 3.885 4.120 0.001 0.000 0.246 253 V C 2.715 178.820 176.094 0.019 0.000 1.049 253 V CA 1.839 64.134 62.300 -0.007 0.000 1.024 253 V CB -1.316 30.477 31.823 -0.050 0.000 0.648 253 V HN 0.482 nan 8.190 nan 0.000 0.447 254 A N -0.239 122.617 122.820 0.060 0.000 1.877 254 A HA -0.176 4.144 4.320 0.001 0.000 0.216 254 A C 2.207 179.819 177.584 0.046 0.000 1.186 254 A CA 1.899 53.994 52.037 0.096 0.000 0.620 254 A CB -0.594 18.547 19.000 0.236 0.000 0.822 254 A HN 0.497 nan 8.150 nan 0.000 0.443 255 L N -0.747 120.499 121.223 0.038 0.000 2.131 255 L HA -0.149 4.192 4.340 0.001 0.000 0.210 255 L C 2.752 179.588 176.870 -0.057 0.000 1.092 255 L CA 1.617 56.453 54.840 -0.005 0.000 0.759 255 L CB -0.741 41.326 42.059 0.013 0.000 0.903 255 L HN 0.354 nan 8.230 nan 0.000 0.435 256 T N -0.926 113.613 114.554 -0.024 0.000 2.746 256 T HA -0.225 4.125 4.350 0.001 0.000 0.267 256 T C 1.997 176.663 174.700 -0.056 0.000 1.039 256 T CA 1.435 63.517 62.100 -0.030 0.000 1.142 256 T CB -0.171 68.707 68.868 0.017 0.000 0.866 256 T HN 0.157 nan 8.240 nan 0.000 0.444 257 R N 1.292 121.772 120.500 -0.034 0.000 2.081 257 R HA 0.059 4.399 4.340 0.001 0.000 0.235 257 R C 2.140 178.388 176.300 -0.086 0.000 1.131 257 R CA 1.433 57.507 56.100 -0.044 0.000 0.960 257 R CB -0.976 29.321 30.300 -0.005 0.000 0.856 257 R HN 0.445 nan 8.270 nan 0.000 0.436 258 I N 0.073 120.599 120.570 -0.074 0.000 2.226 258 I HA -0.261 3.910 4.170 0.001 0.000 0.245 258 I C 1.988 177.976 176.117 -0.215 0.000 1.100 258 I CA 1.185 62.445 61.300 -0.067 0.000 1.374 258 I CB -0.186 37.816 38.000 0.003 0.000 1.057 258 I HN 0.154 nan 8.210 nan 0.000 0.413 259 L N -0.234 120.758 121.223 -0.385 0.000 2.131 259 L HA -0.032 4.309 4.340 0.001 0.000 0.206 259 L C 0.876 177.576 176.870 -0.284 0.000 1.087 259 L CA 0.858 55.344 54.840 -0.589 0.000 0.767 259 L CB 0.030 41.784 42.059 -0.507 0.000 0.917 259 L HN 0.182 nan 8.230 nan 0.000 0.441 260 L N 0.875 121.985 121.223 -0.188 0.000 2.556 260 L HA 0.226 4.566 4.340 0.001 0.000 0.243 260 L C -1.605 175.165 176.870 -0.166 0.000 1.331 260 L CA -1.060 53.703 54.840 -0.129 0.000 0.927 260 L CB 1.082 43.108 42.059 -0.054 0.000 1.219 260 L HN -0.125 nan 8.230 nan 0.000 0.490 261 P HA -0.140 nan 4.420 nan 0.000 0.223 261 P C 0.479 177.564 177.300 -0.359 0.000 1.151 261 P CA 1.057 63.855 63.100 -0.503 0.000 0.787 261 P CB 0.142 31.119 31.700 -1.205 0.000 0.788 262 D N -0.986 119.290 120.400 -0.207 0.000 2.388 262 D HA 0.014 4.655 4.640 0.001 0.000 0.221 262 D C 0.455 176.755 176.300 0.001 0.000 1.133 262 D CA -0.310 53.675 54.000 -0.026 0.000 0.831 262 D CB -0.526 40.288 40.800 0.023 0.000 0.962 262 D HN 0.088 nan 8.370 nan 0.000 0.502 263 S N -0.362 115.333 115.700 -0.008 0.000 2.645 263 S HA 0.326 4.797 4.470 0.001 0.000 0.266 263 S C 0.214 174.845 174.600 0.051 0.000 1.258 263 S CA -0.913 57.305 58.200 0.030 0.000 0.990 263 S CB 0.868 64.091 63.200 0.038 0.000 0.967 263 S HN 0.009 nan 8.310 nan 0.000 0.556 264 N N 0.813 119.552 118.700 0.065 0.000 2.422 264 N HA 0.467 5.207 4.740 0.001 0.000 0.266 264 N C -1.126 174.427 175.510 0.072 0.000 1.007 264 N CA -0.226 52.869 53.050 0.076 0.000 0.941 264 N CB 0.751 39.279 38.487 0.068 0.000 1.115 264 N HN 0.607 nan 8.380 nan 0.000 0.492 265 I N 3.648 124.260 120.570 0.070 0.000 2.476 265 I HA 0.300 4.471 4.170 0.001 0.000 0.281 265 I C -2.431 173.717 176.117 0.052 0.000 1.040 265 I CA -1.997 59.336 61.300 0.054 0.000 1.094 265 I CB 2.449 40.473 38.000 0.040 0.000 1.219 265 I HN 0.113 nan 8.210 nan 0.000 0.450 266 P HA 0.165 nan 4.420 nan 0.000 0.274 266 P C -0.540 176.781 177.300 0.036 0.000 1.231 266 P CA -0.433 62.696 63.100 0.048 0.000 0.790 266 P CB 0.854 32.584 31.700 0.050 0.000 0.951 267 A N 1.726 124.569 122.820 0.038 0.000 2.527 267 A HA 0.422 4.743 4.320 0.001 0.000 0.313 267 A C 0.593 178.207 177.584 0.050 0.000 1.410 267 A CA -0.156 51.902 52.037 0.036 0.000 1.060 267 A CB -1.071 17.951 19.000 0.037 0.000 1.137 267 A HN 0.576 nan 8.150 nan 0.000 0.542 268 T N -0.022 114.561 114.554 0.047 0.000 2.898 268 T HA 0.214 4.565 4.350 0.001 0.000 0.301 268 T C 1.285 176.036 174.700 0.086 0.000 1.049 268 T CA 0.438 62.577 62.100 0.064 0.000 1.095 268 T CB 0.636 69.535 68.868 0.052 0.000 0.976 268 T HN 0.404 nan 8.240 nan 0.000 0.539 269 T N 1.708 116.335 114.554 0.122 0.000 2.833 269 T HA -0.038 4.312 4.350 0.001 0.000 0.269 269 T C 2.355 177.151 174.700 0.160 0.000 1.054 269 T CA 1.203 63.396 62.100 0.155 0.000 1.135 269 T CB -0.707 68.279 68.868 0.198 0.000 0.869 269 T HN 0.824 nan 8.240 nan 0.000 0.466 270 A N 1.755 124.639 122.820 0.106 0.000 1.972 270 A HA -0.069 4.252 4.320 0.001 0.000 0.219 270 A C 2.270 179.819 177.584 -0.059 0.000 1.169 270 A CA 1.197 53.140 52.037 -0.158 0.000 0.635 270 A CB -0.527 18.240 19.000 -0.388 0.000 0.810 270 A HN 0.305 nan 8.150 nan 0.000 0.446 271 M N -0.658 118.967 119.600 0.040 0.000 2.159 271 M HA -0.103 4.377 4.480 0.001 0.000 0.263 271 M C 2.203 178.584 176.300 0.135 0.000 1.063 271 M CA 1.520 56.915 55.300 0.158 0.000 1.110 271 M CB -1.683 31.024 32.600 0.177 0.000 1.374 271 M HN 0.483 nan 8.290 nan 0.000 0.411 272 G N -1.136 107.712 108.800 0.081 0.000 2.572 272 G HA2 -0.086 3.874 3.960 0.001 0.000 0.216 272 G HA3 -0.086 3.874 3.960 0.001 0.000 0.216 272 G C 1.505 176.420 174.900 0.025 0.000 1.133 272 G CA 0.890 46.016 45.100 0.044 0.000 0.791 272 G HN 0.400 nan 8.290 nan 0.000 0.538 273 T N 1.344 115.920 114.554 0.038 0.000 2.894 273 T HA -0.023 4.327 4.350 0.001 0.000 0.258 273 T C 2.372 177.059 174.700 -0.022 0.000 1.043 273 T CA 1.040 63.163 62.100 0.038 0.000 1.141 273 T CB -0.094 68.833 68.868 0.098 0.000 0.873 273 T HN 0.496 nan 8.240 nan 0.000 0.449 274 I N -0.959 119.582 120.570 -0.048 0.000 3.059 274 I HA 0.255 4.425 4.170 0.001 0.000 0.270 274 I C -0.029 176.014 176.117 -0.122 0.000 1.238 274 I CA 0.270 61.532 61.300 -0.063 0.000 1.478 274 I CB 0.144 38.125 38.000 -0.031 0.000 1.097 274 I HN -0.124 nan 8.210 nan 0.000 0.455 275 V N 1.986 121.776 119.914 -0.206 0.000 2.623 275 V HA 0.425 4.545 4.120 0.001 0.000 0.304 275 V C -2.534 173.417 176.094 -0.239 0.000 1.054 275 V CA -1.523 60.572 62.300 -0.342 0.000 0.882 275 V CB 1.809 33.121 31.823 -0.852 0.000 1.002 275 V HN -0.031 nan 8.190 nan 0.000 0.424 276 P HA 0.236 nan 4.420 nan 0.000 0.263 276 P C 0.893 178.119 177.300 -0.122 0.000 1.195 276 P CA 1.299 64.334 63.100 -0.109 0.000 0.762 276 P CB 0.565 32.215 31.700 -0.083 0.000 0.799 277 G N 2.950 111.704 108.800 -0.076 0.000 2.148 277 G HA2 -0.268 3.693 3.960 0.001 0.000 0.254 277 G HA3 -0.268 3.693 3.960 0.001 0.000 0.254 277 G C 1.217 176.082 174.900 -0.057 0.000 0.981 277 G CA 0.181 45.248 45.100 -0.056 0.000 0.670 277 G HN 0.712 nan 8.290 nan 0.000 0.528 278 G N -0.055 108.695 108.800 -0.084 0.000 2.432 278 G HA2 -0.109 3.851 3.960 0.001 0.000 0.219 278 G HA3 -0.109 3.851 3.960 0.001 0.000 0.219 278 G C 1.681 176.669 174.900 0.147 0.000 1.135 278 G CA 1.389 46.494 45.100 0.008 0.000 0.767 278 G HN 0.616 nan 8.290 nan 0.000 0.550 279 R N 0.251 120.800 120.500 0.081 0.000 2.075 279 R HA -0.013 4.327 4.340 0.001 0.000 0.232 279 R C 2.550 178.882 176.300 0.052 0.000 1.126 279 R CA 1.434 57.577 56.100 0.072 0.000 0.963 279 R CB -0.228 30.106 30.300 0.058 0.000 0.858 279 R HN 0.328 nan 8.270 nan 0.000 0.435 280 E N 0.758 120.981 120.200 0.038 0.000 2.077 280 E HA -0.155 4.195 4.350 0.001 0.000 0.193 280 E C 1.885 178.498 176.600 0.022 0.000 0.989 280 E CA 1.109 57.523 56.400 0.023 0.000 0.800 280 E CB -0.172 29.536 29.700 0.013 0.000 0.746 280 E HN 0.288 nan 8.360 nan 0.000 0.452 281 I N 0.667 121.261 120.570 0.040 0.000 2.163 281 I HA -0.314 3.857 4.170 0.001 0.000 0.243 281 I C 2.122 178.231 176.117 -0.014 0.000 1.085 281 I CA 1.485 62.805 61.300 0.033 0.000 1.347 281 I CB -0.476 37.603 38.000 0.132 0.000 1.044 281 I HN 0.135 nan 8.210 nan 0.000 0.408 282 T N 1.186 115.751 114.554 0.018 0.000 2.788 282 T HA -0.113 4.237 4.350 0.001 0.000 0.268 282 T C 1.898 176.579 174.700 -0.031 0.000 1.044 282 T CA 1.120 63.193 62.100 -0.044 0.000 1.139 282 T CB -0.332 68.526 68.868 -0.017 0.000 0.867 282 T HN 0.255 nan 8.240 nan 0.000 0.454 283 L N 0.318 121.539 121.223 -0.003 0.000 2.265 283 L HA -0.025 4.315 4.340 0.001 0.000 0.215 283 L C 2.353 179.222 176.870 -0.001 0.000 1.117 283 L CA 1.160 56.002 54.840 0.003 0.000 0.782 283 L CB -0.323 41.742 42.059 0.011 0.000 0.914 283 L HN 0.154 nan 8.230 nan 0.000 0.441 284 R N -1.761 118.731 120.500 -0.014 0.000 2.393 284 R HA 0.152 4.493 4.340 0.001 0.000 0.244 284 R C 0.595 176.883 176.300 -0.018 0.000 0.920 284 R CA -0.144 55.951 56.100 -0.009 0.000 1.076 284 R CB 0.249 30.546 30.300 -0.006 0.000 1.119 284 R HN 0.261 nan 8.270 nan 0.000 0.524 285 C N -0.597 118.675 119.300 -0.047 0.000 3.098 285 C HA 0.447 4.907 4.460 0.001 0.000 0.265 285 C C 1.268 176.261 174.990 0.004 0.000 1.572 285 C CA -0.101 58.888 59.018 -0.047 0.000 1.788 285 C CB 0.474 28.052 27.740 -0.270 0.000 2.982 285 C HN 0.758 nan 8.230 nan 0.000 0.532 286 G N 0.647 109.454 108.800 0.013 0.000 2.624 286 G HA2 0.127 4.087 3.960 0.001 0.000 0.190 286 G HA3 0.127 4.087 3.960 0.001 0.000 0.190 286 G C 0.179 175.092 174.900 0.022 0.000 1.008 286 G CA 0.189 45.304 45.100 0.024 0.000 0.731 286 G HN 0.775 nan 8.290 nan 0.000 0.478 287 A N 0.859 123.687 122.820 0.012 0.000 2.322 287 A HA 0.637 4.957 4.320 0.001 0.000 0.269 287 A C 0.907 178.511 177.584 0.034 0.000 1.094 287 A CA 0.655 52.705 52.037 0.023 0.000 0.807 287 A CB 0.319 19.328 19.000 0.015 0.000 1.047 287 A HN 1.065 nan 8.150 nan 0.000 0.487 288 N N 0.092 118.823 118.700 0.051 0.000 2.142 288 N HA 0.159 4.899 4.740 0.001 0.000 0.233 288 N C -1.061 174.497 175.510 0.080 0.000 1.335 288 N CA 0.110 53.195 53.050 0.059 0.000 0.837 288 N CB 0.341 38.880 38.487 0.087 0.000 1.238 288 N HN 0.265 nan 8.380 nan 0.000 0.501 289 V N 1.217 121.178 119.914 0.079 0.000 2.925 289 V HA 0.628 4.749 4.120 0.001 0.000 0.311 289 V C -1.022 175.111 176.094 0.064 0.000 1.104 289 V CA -0.900 61.458 62.300 0.096 0.000 0.954 289 V CB 2.400 34.290 31.823 0.111 0.000 1.022 289 V HN 0.173 nan 8.190 nan 0.000 0.427 290 I N 2.789 123.396 120.570 0.061 0.000 2.769 290 I HA 0.567 4.737 4.170 0.001 0.000 0.298 290 I C -0.750 175.397 176.117 0.050 0.000 1.128 290 I CA -0.413 60.918 61.300 0.051 0.000 1.031 290 I CB 2.216 40.241 38.000 0.042 0.000 1.235 290 I HN 0.636 nan 8.210 nan 0.000 0.423 291 M N 8.962 128.593 119.600 0.052 0.000 2.182 291 M HA 0.380 4.861 4.480 0.001 0.000 0.285 291 M C -2.562 173.773 176.300 0.058 0.000 0.956 291 M CA -1.669 53.660 55.300 0.047 0.000 0.878 291 M CB 1.008 33.638 32.600 0.050 0.000 1.373 291 M HN 0.253 nan 8.290 nan 0.000 0.393 292 P HA 0.009 nan 4.420 nan 0.000 0.271 292 P C -0.680 176.694 177.300 0.123 0.000 1.216 292 P CA -0.027 63.127 63.100 0.089 0.000 0.776 292 P CB 0.549 32.303 31.700 0.089 0.000 0.881 293 N N 2.134 120.909 118.700 0.126 0.000 2.483 293 N HA -0.041 4.699 4.740 0.001 0.000 0.264 293 N C -0.217 175.433 175.510 0.233 0.000 1.197 293 N CA 0.123 53.246 53.050 0.121 0.000 0.927 293 N CB 0.298 38.816 38.487 0.053 0.000 1.065 293 N HN 0.627 nan 8.380 nan 0.000 0.461 294 W N 3.890 125.143 121.300 -0.078 0.000 2.467 294 W HA 0.111 4.772 4.660 0.001 0.000 0.369 294 W C -0.635 175.834 176.519 -0.083 0.000 0.938 294 W CA -0.203 57.085 57.345 -0.095 0.000 1.845 294 W CB 0.593 29.997 29.460 -0.093 0.000 1.167 294 W HN 0.316 nan 8.180 nan 0.000 0.558 295 T N 4.583 119.103 114.554 -0.056 0.000 2.814 295 T HA 0.138 4.488 4.350 0.001 0.000 0.297 295 T C -2.204 172.383 174.700 -0.189 0.000 0.956 295 T CA -0.643 61.399 62.100 -0.097 0.000 1.123 295 T CB 1.163 69.972 68.868 -0.099 0.000 0.902 295 T HN -0.057 nan 8.240 nan 0.000 0.528 296 P HA 0.259 nan 4.420 nan 0.000 0.279 296 P C -0.395 176.753 177.300 -0.253 0.000 1.252 296 P CA -0.629 62.329 63.100 -0.237 0.000 0.811 296 P CB 0.620 32.213 31.700 -0.178 0.000 1.035 297 S N 2.410 117.927 115.700 -0.305 0.000 2.568 297 S HA 0.121 4.592 4.470 0.001 0.000 0.282 297 S C -1.214 173.049 174.600 -0.563 0.000 1.338 297 S CA -0.480 57.498 58.200 -0.370 0.000 1.045 297 S CB -0.414 62.617 63.200 -0.282 0.000 0.873 297 S HN 0.485 nan 8.310 nan 0.000 0.516 298 P HA 0.145 nan 4.420 nan 0.000 0.261 298 P C -0.048 176.914 177.300 -0.564 0.000 1.352 298 P CA 0.313 63.068 63.100 -0.575 0.000 0.891 298 P CB -0.051 31.359 31.700 -0.483 0.000 1.383 299 Y N -0.122 119.918 120.300 -0.432 0.000 2.397 299 Y HA 0.142 4.693 4.550 0.001 0.000 0.292 299 Y C 2.954 178.560 175.900 -0.490 0.000 1.115 299 Y CA -0.021 57.609 58.100 -0.784 0.000 1.208 299 Y CB -0.465 37.276 38.460 -1.199 0.000 1.046 299 Y HN -0.161 nan 8.280 nan 0.000 0.552 300 R N 1.639 122.026 120.500 -0.189 0.000 2.113 300 R HA -0.287 4.054 4.340 0.001 0.000 0.244 300 R C 2.148 178.404 176.300 -0.074 0.000 1.142 300 R CA 2.463 58.494 56.100 -0.115 0.000 0.953 300 R CB -0.373 29.837 30.300 -0.150 0.000 0.860 300 R HN 0.568 nan 8.270 nan 0.000 0.438 301 Q N 0.052 119.770 119.800 -0.137 0.000 2.437 301 Q HA -0.105 4.235 4.340 0.001 0.000 0.210 301 Q C 1.520 177.499 176.000 -0.035 0.000 0.972 301 Q CA 0.998 56.723 55.803 -0.129 0.000 0.903 301 Q CB 0.005 28.617 28.738 -0.211 0.000 0.967 301 Q HN 0.460 nan 8.270 nan 0.000 0.486 302 L N -0.509 120.735 121.223 0.035 0.000 2.592 302 L HA 0.193 4.534 4.340 0.001 0.000 0.227 302 L C 0.104 177.145 176.870 0.285 0.000 1.127 302 L CA -0.076 54.861 54.840 0.161 0.000 0.884 302 L CB 0.210 42.413 42.059 0.239 0.000 1.065 302 L HN 0.187 nan 8.230 nan 0.000 0.457 303 Y N 1.780 122.145 120.300 0.107 0.000 2.915 303 Y HA 0.320 4.870 4.550 0.001 0.000 0.350 303 Y C -0.208 175.671 175.900 -0.034 0.000 1.061 303 Y CA -0.495 57.652 58.100 0.077 0.000 1.179 303 Y CB 0.274 38.806 38.460 0.120 0.000 1.180 303 Y HN 0.072 nan 8.280 nan 0.000 0.605 304 Q N 5.907 125.671 119.800 -0.059 0.000 2.523 304 Q HA 0.257 4.598 4.340 0.001 0.000 0.251 304 Q C 0.605 176.523 176.000 -0.136 0.000 1.033 304 Q CA -0.292 55.446 55.803 -0.109 0.000 0.746 304 Q CB 1.476 30.201 28.738 -0.021 0.000 1.189 304 Q HN 0.816 nan 8.270 nan 0.000 0.508 305 L N 1.375 122.418 121.223 -0.299 0.000 2.083 305 L HA -0.105 4.235 4.340 0.001 0.000 0.209 305 L C 0.474 177.408 176.870 0.106 0.000 1.083 305 L CA 1.421 56.159 54.840 -0.169 0.000 0.752 305 L CB -0.505 41.487 42.059 -0.112 0.000 0.899 305 L HN 0.527 nan 8.230 nan 0.000 0.433 306 Y N -2.909 117.494 120.300 0.172 0.000 2.581 306 Y HA 0.723 5.274 4.550 0.001 0.000 0.345 306 Y C -2.902 173.032 175.900 0.057 0.000 1.036 306 Y CA -3.680 54.513 58.100 0.154 0.000 1.042 306 Y CB -0.020 38.454 38.460 0.025 0.000 1.289 306 Y HN -0.296 nan 8.280 nan 0.000 0.471 307 P HA 0.307 nan 4.420 nan 0.000 0.276 307 P C 0.500 177.868 177.300 0.112 0.000 1.252 307 P CA 0.739 63.825 63.100 -0.024 0.000 0.802 307 P CB 1.280 32.892 31.700 -0.147 0.000 1.035 308 G N -0.045 108.793 108.800 0.064 0.000 2.143 308 G HA2 -0.280 3.681 3.960 0.001 0.000 0.249 308 G HA3 -0.280 3.681 3.960 0.001 0.000 0.249 308 G C 0.262 175.243 174.900 0.135 0.000 0.981 308 G CA 0.249 45.410 45.100 0.102 0.000 0.665 308 G HN 0.778 nan 8.290 nan 0.000 0.528 309 K N 1.052 121.508 120.400 0.093 0.000 2.438 309 K HA 0.079 4.400 4.320 0.001 0.000 0.270 309 K C 2.136 178.791 176.600 0.092 0.000 1.095 309 K CA 0.568 56.899 56.287 0.072 0.000 1.174 309 K CB -0.101 32.379 32.500 -0.034 0.000 0.830 309 K HN 0.613 nan 8.250 nan 0.000 0.487 310 I N 2.134 122.772 120.570 0.113 0.000 2.493 310 I HA -0.177 3.994 4.170 0.001 0.000 0.254 310 I C 1.670 177.844 176.117 0.094 0.000 1.160 310 I CA 0.695 62.057 61.300 0.103 0.000 1.445 310 I CB -0.601 37.453 38.000 0.090 0.000 1.086 310 I HN 0.643 nan 8.210 nan 0.000 0.433 311 C N -1.174 118.165 119.300 0.066 0.000 2.697 311 C HA 0.307 4.768 4.460 0.001 0.000 0.267 311 C C 2.502 177.494 174.990 0.002 0.000 1.278 311 C CA -0.326 58.717 59.018 0.043 0.000 1.708 311 C CB -1.087 26.670 27.740 0.029 0.000 1.860 311 C HN 0.464 nan 8.230 nan 0.000 0.589 312 V N 0.935 120.832 119.914 -0.028 0.000 2.407 312 V HA -0.118 4.002 4.120 0.001 0.000 0.248 312 V C 1.958 177.866 176.094 -0.309 0.000 1.055 312 V CA 2.128 64.311 62.300 -0.196 0.000 1.049 312 V CB -0.572 31.075 31.823 -0.293 0.000 0.662 312 V HN 0.602 nan 8.190 nan 0.000 0.455 313 F N -0.449 119.481 119.950 -0.033 0.000 2.797 313 F HA 0.240 4.767 4.527 0.001 0.000 0.302 313 F C 1.243 177.016 175.800 -0.045 0.000 1.130 313 F CA -0.211 57.765 58.000 -0.039 0.000 1.387 313 F CB 0.058 39.040 39.000 -0.030 0.000 1.107 313 F HN 0.156 nan 8.300 nan 0.000 0.577 314 E N 1.054 121.300 120.200 0.076 0.000 2.349 314 E HA 0.170 4.520 4.350 0.001 0.000 0.262 314 E C 0.150 176.728 176.600 -0.037 0.000 1.088 314 E CA -0.357 56.062 56.400 0.032 0.000 0.899 314 E CB 0.692 30.408 29.700 0.028 0.000 1.044 314 E HN 0.161 nan 8.360 nan 0.000 0.420 315 K N 1.009 121.381 120.400 -0.046 0.000 2.230 315 K HA 0.005 4.325 4.320 0.001 0.000 0.253 315 K C 0.578 177.068 176.600 -0.182 0.000 1.008 315 K CA -0.360 55.868 56.287 -0.098 0.000 0.910 315 K CB 0.386 32.845 32.500 -0.069 0.000 0.994 315 K HN 0.287 nan 8.250 nan 0.000 0.495 316 D N 0.631 120.874 120.400 -0.262 0.000 2.182 316 D HA -0.130 4.511 4.640 0.001 0.000 0.201 316 D C 1.503 177.378 176.300 -0.709 0.000 0.986 316 D CA 1.687 55.419 54.000 -0.447 0.000 0.847 316 D CB -0.074 40.458 40.800 -0.447 0.000 0.942 316 D HN 0.684 nan 8.370 nan 0.000 0.467 317 T N -3.055 111.184 114.554 -0.524 0.000 3.092 317 T HA 0.524 4.875 4.350 0.001 0.000 0.258 317 T C 1.637 176.272 174.700 -0.109 0.000 1.031 317 T CA 0.276 62.018 62.100 -0.596 0.000 0.925 317 T CB 0.596 69.209 68.868 -0.425 0.000 1.036 317 T HN 0.024 nan 8.240 nan 0.000 0.544 318 A N 0.588 123.371 122.820 -0.062 0.000 1.969 318 A HA 0.066 4.386 4.320 0.001 0.000 0.218 318 A C 2.386 180.048 177.584 0.129 0.000 1.169 318 A CA 1.043 53.113 52.037 0.056 0.000 0.635 318 A CB -1.148 17.866 19.000 0.023 0.000 0.810 318 A HN 0.706 nan 8.150 nan 0.000 0.445 319 C N -0.907 118.492 119.300 0.164 0.000 2.464 319 C HA 0.144 4.604 4.460 0.001 0.000 0.278 319 C C 2.470 177.568 174.990 0.181 0.000 1.375 319 C CA 0.308 59.425 59.018 0.166 0.000 1.761 319 C CB -1.205 26.633 27.740 0.162 0.000 1.944 319 C HN 0.611 nan 8.230 nan 0.000 0.509 320 I N 0.960 121.679 120.570 0.249 0.000 2.163 320 I HA -0.059 4.111 4.170 0.001 0.000 0.240 320 I C -1.212 175.002 176.117 0.161 0.000 1.081 320 I CA 0.992 62.373 61.300 0.134 0.000 1.353 320 I CB -1.604 36.390 38.000 -0.010 0.000 1.054 320 I HN 0.166 nan 8.210 nan 0.000 0.407 324 M N 1.501 121.129 119.600 0.047 0.000 2.099 324 M HA -0.033 4.447 4.480 0.001 0.000 0.262 324 M C 2.119 178.437 176.300 0.030 0.000 1.067 324 M CA 2.692 58.014 55.300 0.036 0.000 1.124 324 M CB -0.990 31.638 32.600 0.046 0.000 1.353 324 M HN 0.659 nan 8.290 nan 0.000 0.410 325 K N 0.445 120.868 120.400 0.037 0.000 2.026 325 K HA -0.162 4.158 4.320 0.001 0.000 0.208 325 K C 2.130 178.744 176.600 0.023 0.000 1.048 325 K CA 1.353 57.657 56.287 0.029 0.000 0.929 325 K CB -0.175 32.346 32.500 0.034 0.000 0.713 325 K HN 0.208 nan 8.250 nan 0.000 0.439 326 M N 0.823 120.439 119.600 0.026 0.000 2.080 326 M HA -0.201 4.279 4.480 0.001 0.000 0.260 326 M C 1.949 178.258 176.300 0.014 0.000 1.068 326 M CA 1.760 57.072 55.300 0.021 0.000 1.109 326 M CB -0.176 32.440 32.600 0.026 0.000 1.342 326 M HN 0.240 nan 8.290 nan 0.000 0.405 327 I N 0.165 120.742 120.570 0.012 0.000 2.208 327 I HA -0.297 3.874 4.170 0.001 0.000 0.245 327 I C 2.377 178.495 176.117 0.002 0.000 1.097 327 I CA 1.587 62.889 61.300 0.003 0.000 1.363 327 I CB -0.451 37.547 38.000 -0.004 0.000 1.051 327 I HN 0.397 nan 8.210 nan 0.000 0.413 328 E N 1.495 121.698 120.200 0.006 0.000 2.047 328 E HA -0.209 4.141 4.350 0.001 0.000 0.191 328 E C 2.020 178.624 176.600 0.006 0.000 0.987 328 E CA 1.387 57.790 56.400 0.005 0.000 0.799 328 E CB -0.344 29.360 29.700 0.008 0.000 0.752 328 E HN 0.499 nan 8.360 nan 0.000 0.449 329 L N -0.965 120.262 121.223 0.008 0.000 2.362 329 L HA 0.071 4.412 4.340 0.001 0.000 0.219 329 L C 1.834 178.708 176.870 0.007 0.000 1.134 329 L CA 1.368 56.212 54.840 0.008 0.000 0.807 329 L CB -0.537 41.528 42.059 0.009 0.000 0.927 329 L HN 0.076 nan 8.230 nan 0.000 0.447 330 L N 0.775 122.002 121.223 0.006 0.000 2.599 330 L HA 0.267 4.608 4.340 0.001 0.000 0.230 330 L C 1.574 178.447 176.870 0.004 0.000 1.141 330 L CA 0.536 55.379 54.840 0.006 0.000 0.877 330 L CB -0.772 41.290 42.059 0.005 0.000 1.009 330 L HN 0.660 nan 8.230 nan 0.000 0.447 331 G N 0.490 109.292 108.800 0.003 0.000 2.176 331 G HA2 -0.233 3.728 3.960 0.001 0.000 0.252 331 G HA3 -0.233 3.728 3.960 0.001 0.000 0.252 331 G C 0.349 175.248 174.900 -0.001 0.000 1.024 331 G CA -0.020 45.081 45.100 0.002 0.000 0.755 331 G HN 0.225 nan 8.290 nan 0.000 0.507 332 R N -0.591 119.906 120.500 -0.005 0.000 2.843 332 R HA 0.812 5.153 4.340 0.001 0.000 0.232 332 R C 0.222 176.511 176.300 -0.019 0.000 1.305 332 R CA -0.019 56.073 56.100 -0.013 0.000 1.096 332 R CB 1.124 31.413 30.300 -0.017 0.000 1.455 332 R HN 0.597 nan 8.270 nan 0.000 0.520 333 K N -0.177 120.202 120.400 -0.033 0.000 2.435 333 K HA 0.548 4.868 4.320 0.001 0.000 0.251 333 K C -2.870 173.695 176.600 -0.059 0.000 0.954 333 K CA -1.931 54.335 56.287 -0.034 0.000 0.820 333 K CB 1.720 34.204 32.500 -0.027 0.000 1.292 333 K HN 0.480 nan 8.250 nan 0.000 0.436 334 P HA 0.228 nan 4.420 nan 0.000 0.274 334 P C 0.329 177.588 177.300 -0.068 0.000 1.231 334 P CA 0.183 63.252 63.100 -0.051 0.000 0.790 334 P CB 0.581 32.273 31.700 -0.013 0.000 0.951 335 G N 1.348 110.088 108.800 -0.100 0.000 2.414 335 G HA2 0.049 4.009 3.960 0.001 0.000 0.236 335 G HA3 0.049 4.009 3.960 0.001 0.000 0.236 335 G C 1.082 176.044 174.900 0.104 0.000 1.293 335 G CA -0.460 44.633 45.100 -0.012 0.000 0.869 335 G HN 0.374 nan 8.290 nan 0.000 0.556 336 R N 0.482 121.057 120.500 0.125 0.000 2.265 336 R HA 0.172 4.513 4.340 0.001 0.000 0.194 336 R C 0.653 177.020 176.300 0.111 0.000 0.931 336 R CA 0.991 57.146 56.100 0.091 0.000 1.032 336 R CB -0.282 30.052 30.300 0.057 0.000 0.980 336 R HN 0.922 nan 8.270 nan 0.000 0.497 337 D N -2.943 117.550 120.400 0.156 0.000 2.784 337 D HA 0.114 4.754 4.640 0.001 0.000 0.256 337 D C 0.482 176.949 176.300 0.279 0.000 1.129 337 D CA -0.881 53.197 54.000 0.131 0.000 1.102 337 D CB -0.310 40.498 40.800 0.013 0.000 1.330 337 D HN -0.051 nan 8.370 nan 0.000 0.626 338 W N -0.026 121.269 121.300 -0.008 0.000 2.825 338 W HA 0.324 4.984 4.660 0.000 0.000 0.243 338 W C 1.403 177.842 176.519 -0.132 0.000 1.293 338 W CA 0.709 58.032 57.345 -0.037 0.000 1.403 338 W CB -1.299 28.141 29.460 -0.034 0.000 1.134 338 W HN 0.782 nan 8.180 nan 0.000 0.666 339 G N 0.480 109.245 108.800 -0.058 0.000 2.273 339 G HA2 -0.174 3.786 3.960 0.001 0.000 0.280 339 G HA3 -0.174 3.786 3.960 0.001 0.000 0.280 339 G C 0.759 175.470 174.900 -0.316 0.000 1.047 339 G CA -0.021 44.677 45.100 -0.670 0.000 0.869 339 G HN 0.535 nan 8.290 nan 0.000 0.502 340 G N -0.967 107.795 108.800 -0.063 0.000 2.636 340 G HA2 0.437 4.398 3.960 0.001 0.000 0.246 340 G HA3 0.437 4.398 3.960 0.001 0.000 0.246 340 G C 0.480 175.362 174.900 -0.029 0.000 1.216 340 G CA 0.017 45.118 45.100 0.003 0.000 0.854 340 G HN 0.707 nan 8.290 nan 0.000 0.572 341 R N 0.262 120.767 120.500 0.007 0.000 2.570 341 R HA 0.104 4.445 4.340 0.001 0.000 0.277 341 R C -0.314 175.982 176.300 -0.007 0.000 1.039 341 R CA 0.415 56.520 56.100 0.008 0.000 1.065 341 R CB 0.185 30.502 30.300 0.029 0.000 0.964 341 R HN 0.364 nan 8.270 nan 0.000 0.428 342 K N 4.756 125.148 120.400 -0.014 0.000 2.478 342 K HA 0.212 4.533 4.320 0.001 0.000 0.236 342 K C -0.574 175.976 176.600 -0.083 0.000 1.021 342 K CA -0.435 55.829 56.287 -0.038 0.000 1.010 342 K CB 1.318 33.811 32.500 -0.011 0.000 1.331 342 K HN 0.445 nan 8.250 nan 0.000 0.470 343 R N 1.243 121.641 120.500 -0.170 0.000 2.489 343 R HA 0.120 4.461 4.340 0.001 0.000 0.287 343 R C -0.261 175.764 176.300 -0.459 0.000 1.053 343 R CA -0.121 55.794 56.100 -0.309 0.000 1.036 343 R CB 0.678 30.703 30.300 -0.458 0.000 0.966 343 R HN 0.176 nan 8.270 nan 0.000 0.432 344 V N 5.994 125.742 119.914 -0.276 0.000 2.311 344 V HA 0.218 4.338 4.120 0.001 0.000 0.275 344 V C -0.224 175.785 176.094 -0.142 0.000 1.022 344 V CA -0.549 61.645 62.300 -0.176 0.000 0.830 344 V CB 0.367 32.249 31.823 0.098 0.000 1.012 344 V HN 0.547 nan 8.190 nan 0.000 0.452 345 F N 4.527 124.525 119.950 0.081 0.000 2.495 345 F HA 0.388 4.915 4.527 0.000 0.000 0.365 345 F C 1.068 176.913 175.800 0.074 0.000 1.090 345 F CA 0.067 58.106 58.000 0.065 0.000 1.235 345 F CB 0.608 39.633 39.000 0.041 0.000 1.119 345 F HN 0.650 nan 8.300 nan 0.000 0.562 346 E N 0.245 120.601 120.200 0.259 0.000 2.419 346 E HA 0.558 4.908 4.350 0.001 0.000 0.222 346 E C -0.975 175.705 176.600 0.133 0.000 0.826 346 E CA -0.959 55.547 56.400 0.178 0.000 0.903 346 E CB 1.339 31.148 29.700 0.181 0.000 1.838 346 E HN 0.457 nan 8.360 nan 0.000 0.403 347 T N 0.000 114.615 114.554 0.101 0.000 3.816 347 T HA 0.000 4.350 4.350 0.001 0.000 0.228 347 T CA 0.000 62.141 62.100 0.068 0.000 1.349 347 T CB 0.000 68.897 68.868 0.049 0.000 0.612 347 T HN 0.000 nan 8.240 nan 0.000 0.658