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 2vj5_1_A DATA FIRST_RESID 73 DATA SEQUENCE MSQERILDGE EDEINHKIFD LKRTLKDNLP LDRDFIDRLK RYFKDPSDQV DATA SEQUENCE LALRELLNEK DLTAEQVELL TKIINEIISG SEKSVNAGIN SAIQAKLFGN DATA SEQUENCE KMKLEPQLLR ACYRGFIMGN ISTTDQYIEW LGNFGFNHRH TIVNFVEQSL DATA SEQUENCE IVDMDSEKPS CNAYEFGFVL SKLIAIKMIR TSDVIFMKKL ESSSLLKDGS DATA SEQUENCE LSAEQLLLTL LYIFQYPSES EQILTSVIEV SRASHEDSVV YQTYLSSVNE DATA SEQUENCE SPHDIFKSES EREIAINILR ELVTSAYKKE LSR 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 73 M HA 0.000 nan 4.480 nan 0.000 0.227 73 M C 0.000 176.291 176.300 -0.014 0.000 1.140 73 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 73 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 74 S N 0.171 115.861 115.700 -0.016 0.000 2.558 74 S HA 0.039 4.518 4.470 0.015 0.000 0.217 74 S C 0.943 175.513 174.600 -0.049 0.000 0.975 74 S CA 0.462 58.646 58.200 -0.027 0.000 0.912 74 S CB 0.136 63.324 63.200 -0.021 0.000 0.776 74 S HN 0.633 nan 8.310 nan 0.000 0.526 75 Q N 0.654 120.426 119.800 -0.047 0.000 2.297 75 Q HA 0.063 4.412 4.340 0.015 0.000 0.203 75 Q C 1.359 177.320 176.000 -0.066 0.000 0.931 75 Q CA 0.633 56.395 55.803 -0.069 0.000 0.885 75 Q CB 0.117 28.821 28.738 -0.057 0.000 0.991 75 Q HN 0.301 nan 8.270 nan 0.000 0.498 76 E N 0.429 120.602 120.200 -0.044 0.000 2.265 76 E HA -0.119 4.240 4.350 0.015 0.000 0.196 76 E C 1.024 177.602 176.600 -0.037 0.000 0.996 76 E CA 0.845 57.223 56.400 -0.036 0.000 0.832 76 E CB 0.173 29.858 29.700 -0.024 0.000 0.756 76 E HN 0.200 nan 8.360 nan 0.000 0.491 77 R N 0.016 120.491 120.500 -0.041 0.000 2.335 77 R HA 0.204 4.553 4.340 0.015 0.000 0.223 77 R C -0.153 176.114 176.300 -0.055 0.000 0.940 77 R CA 0.018 56.097 56.100 -0.035 0.000 1.086 77 R CB 0.125 30.410 30.300 -0.025 0.000 1.073 77 R HN 0.130 nan 8.270 nan 0.000 0.504 78 I N 1.965 122.485 120.570 -0.084 0.000 2.297 78 I HA 0.088 4.267 4.170 0.015 0.000 0.291 78 I C 0.631 176.709 176.117 -0.065 0.000 1.033 78 I CA -0.243 60.982 61.300 -0.125 0.000 1.253 78 I CB 1.282 39.138 38.000 -0.240 0.000 1.396 78 I HN 0.039 nan 8.210 nan 0.000 0.476 79 L N 4.920 126.123 121.223 -0.033 0.000 2.848 79 L HA 0.317 4.666 4.340 0.015 0.000 0.240 79 L C 0.226 177.114 176.870 0.031 0.000 1.232 79 L CA 0.114 54.955 54.840 0.002 0.000 1.031 79 L CB -0.365 41.700 42.059 0.011 0.000 1.338 79 L HN 0.518 nan 8.230 nan 0.000 0.509 80 D N 1.897 122.331 120.400 0.057 0.000 2.551 80 D HA 0.502 5.151 4.640 0.015 0.000 0.294 80 D C 0.383 176.772 176.300 0.148 0.000 1.201 80 D CA 0.334 54.411 54.000 0.128 0.000 0.941 80 D CB 0.916 41.862 40.800 0.244 0.000 0.995 80 D HN 0.366 nan 8.370 nan 0.000 0.502 81 G N 1.302 110.149 108.800 0.079 0.000 2.354 81 G HA2 -0.094 3.875 3.960 0.015 0.000 0.582 81 G HA3 -0.094 3.875 3.960 0.015 0.000 0.582 81 G C -0.671 174.248 174.900 0.031 0.000 1.316 81 G CA -0.902 44.233 45.100 0.058 0.000 0.995 81 G HN 0.100 nan 8.290 nan 0.000 0.573 82 E N -0.222 119.989 120.200 0.018 0.000 2.312 82 E HA 0.234 4.593 4.350 0.015 0.000 0.259 82 E C 1.376 177.968 176.600 -0.012 0.000 1.122 82 E CA -0.531 55.871 56.400 0.003 0.000 0.922 82 E CB 1.045 30.747 29.700 0.004 0.000 1.109 82 E HN 0.632 nan 8.360 nan 0.000 0.442 83 E N 1.129 121.316 120.200 -0.022 0.000 2.097 83 E HA -0.241 4.118 4.350 0.015 0.000 0.196 83 E C 1.151 177.703 176.600 -0.080 0.000 1.000 83 E CA 1.820 58.196 56.400 -0.040 0.000 0.804 83 E CB 0.145 29.827 29.700 -0.029 0.000 0.740 83 E HN 0.509 nan 8.360 nan 0.000 0.454 84 D N -0.410 119.941 120.400 -0.082 0.000 2.137 84 D HA -0.146 4.503 4.640 0.015 0.000 0.202 84 D C 1.596 177.750 176.300 -0.242 0.000 0.970 84 D CA 0.588 54.478 54.000 -0.184 0.000 0.837 84 D CB -0.685 40.074 40.800 -0.067 0.000 0.981 84 D HN 0.235 nan 8.370 nan 0.000 0.475 85 E N 0.332 120.495 120.200 -0.061 0.000 2.219 85 E HA -0.125 4.234 4.350 0.015 0.000 0.198 85 E C 2.311 178.900 176.600 -0.018 0.000 0.998 85 E CA 0.656 57.055 56.400 -0.002 0.000 0.818 85 E CB -0.044 29.665 29.700 0.015 0.000 0.741 85 E HN 0.447 nan 8.360 nan 0.000 0.477 86 I N 1.011 121.562 120.570 -0.033 0.000 2.406 86 I HA -0.193 3.987 4.170 0.015 0.000 0.249 86 I C 1.966 178.000 176.117 -0.137 0.000 1.122 86 I CA 0.344 61.663 61.300 0.030 0.000 1.431 86 I CB -0.164 37.843 38.000 0.010 0.000 1.087 86 I HN 0.045 nan 8.210 nan 0.000 0.424 87 N N 0.792 119.295 118.700 -0.328 0.000 2.069 87 N HA -0.205 4.544 4.740 0.015 0.000 0.191 87 N C 1.782 176.845 175.510 -0.745 0.000 1.031 87 N CA 1.738 54.398 53.050 -0.651 0.000 0.852 87 N CB -0.607 37.571 38.487 -0.516 0.000 1.018 87 N HN 0.534 nan 8.380 nan 0.000 0.423 88 H N 0.347 119.320 119.070 -0.161 0.000 2.428 88 H HA 0.111 4.676 4.556 0.014 0.000 0.296 88 H C 1.847 177.192 175.328 0.029 0.000 1.062 88 H CA 0.790 56.843 56.048 0.009 0.000 1.350 88 H CB 0.232 30.024 29.762 0.049 0.000 1.403 88 H HN 0.141 nan 8.280 nan 0.000 0.533 89 K N 0.454 120.909 120.400 0.091 0.000 2.211 89 K HA -0.070 4.259 4.320 0.015 0.000 0.203 89 K C 1.920 178.703 176.600 0.306 0.000 1.050 89 K CA 0.840 57.214 56.287 0.145 0.000 0.945 89 K CB 0.138 32.613 32.500 -0.042 0.000 0.732 89 K HN 0.294 nan 8.250 nan 0.000 0.451 90 I N -0.085 120.556 120.570 0.118 0.000 2.716 90 I HA -0.138 4.041 4.170 0.015 0.000 0.259 90 I C 0.893 177.097 176.117 0.145 0.000 1.172 90 I CA 0.588 61.936 61.300 0.080 0.000 1.478 90 I CB 0.265 38.207 38.000 -0.097 0.000 1.104 90 I HN 0.013 nan 8.210 nan 0.000 0.439 91 F N 0.462 120.529 119.950 0.196 0.000 2.512 91 F HA -0.013 4.524 4.527 0.017 0.000 0.296 91 F C 1.918 177.816 175.800 0.163 0.000 1.110 91 F CA 0.405 58.501 58.000 0.161 0.000 1.446 91 F CB -0.752 38.343 39.000 0.159 0.000 1.092 91 F HN 0.078 nan 8.300 nan 0.000 0.554 92 D N -0.216 120.405 120.400 0.368 0.000 2.317 92 D HA 0.039 4.688 4.640 0.015 0.000 0.211 92 D C 1.942 178.386 176.300 0.240 0.000 0.966 92 D CA 0.816 54.997 54.000 0.301 0.000 0.876 92 D CB 0.121 41.148 40.800 0.378 0.000 0.927 92 D HN 0.270 nan 8.370 nan 0.000 0.519 93 L N -0.499 120.868 121.223 0.240 0.000 2.766 93 L HA 0.222 4.572 4.340 0.015 0.000 0.242 93 L C 1.932 178.945 176.870 0.238 0.000 1.136 93 L CA 0.076 55.064 54.840 0.246 0.000 0.933 93 L CB 0.576 42.738 42.059 0.172 0.000 1.241 93 L HN -0.217 nan 8.230 nan 0.000 0.522 94 K N -0.131 120.409 120.400 0.233 0.000 2.308 94 K HA 0.087 4.417 4.320 0.015 0.000 0.197 94 K C 2.080 178.757 176.600 0.129 0.000 1.049 94 K CA -0.002 56.405 56.287 0.199 0.000 0.991 94 K CB 0.439 33.124 32.500 0.309 0.000 0.836 94 K HN 0.019 nan 8.250 nan 0.000 0.500 95 R N 0.666 121.251 120.500 0.141 0.000 2.210 95 R HA 0.014 4.363 4.340 0.015 0.000 0.203 95 R C 1.169 177.499 176.300 0.050 0.000 1.010 95 R CA 1.055 57.205 56.100 0.084 0.000 1.008 95 R CB 0.085 30.444 30.300 0.099 0.000 0.923 95 R HN 0.020 nan 8.270 nan 0.000 0.469 96 T N 1.270 115.861 114.554 0.061 0.000 2.951 96 T HA -0.096 4.263 4.350 0.015 0.000 0.268 96 T C 1.487 176.112 174.700 -0.124 0.000 1.073 96 T CA 0.799 62.899 62.100 -0.001 0.000 1.134 96 T CB 0.012 68.927 68.868 0.077 0.000 0.884 96 T HN 0.125 nan 8.240 nan 0.000 0.479 97 L N 0.096 121.252 121.223 -0.111 0.000 2.513 97 L HA 0.440 4.790 4.340 0.015 0.000 0.222 97 L C 1.772 178.601 176.870 -0.069 0.000 1.096 97 L CA 0.997 55.749 54.840 -0.148 0.000 0.857 97 L CB -0.035 41.942 42.059 -0.136 0.000 1.026 97 L HN -0.151 nan 8.230 nan 0.000 0.469 98 K N 0.023 120.407 120.400 -0.027 0.000 2.515 98 K HA -0.070 4.259 4.320 0.015 0.000 0.196 98 K C 1.261 177.848 176.600 -0.022 0.000 1.038 98 K CA 0.678 56.956 56.287 -0.014 0.000 0.967 98 K CB -0.224 32.278 32.500 0.003 0.000 0.780 98 K HN 0.303 nan 8.250 nan 0.000 0.483 99 D N 0.847 121.226 120.400 -0.035 0.000 2.310 99 D HA -0.104 4.545 4.640 0.015 0.000 0.212 99 D C -0.406 175.873 176.300 -0.035 0.000 0.965 99 D CA 0.618 54.598 54.000 -0.033 0.000 0.879 99 D CB -0.123 40.651 40.800 -0.044 0.000 0.921 99 D HN 0.162 nan 8.370 nan 0.000 0.510 100 N N -0.166 118.508 118.700 -0.043 0.000 2.422 100 N HA -0.216 4.533 4.740 0.015 0.000 0.289 100 N C -0.465 175.020 175.510 -0.042 0.000 1.385 100 N CA 0.283 53.310 53.050 -0.038 0.000 0.639 100 N CB -0.990 37.482 38.487 -0.025 0.000 0.914 100 N HN 0.289 nan 8.380 nan 0.000 0.516 101 L N -2.141 119.049 121.223 -0.056 0.000 3.159 101 L HA -0.148 4.201 4.340 0.015 0.000 0.681 101 L C -1.688 175.144 176.870 -0.062 0.000 1.292 101 L CA -0.193 54.614 54.840 -0.055 0.000 1.187 101 L CB -1.028 41.010 42.059 -0.035 0.000 1.853 101 L HN 0.435 nan 8.230 nan 0.000 0.893 102 P HA 0.497 nan 4.420 nan 0.000 0.349 102 P C -0.419 176.826 177.300 -0.092 0.000 1.263 102 P CA -0.504 62.539 63.100 -0.094 0.000 0.783 102 P CB 0.954 32.572 31.700 -0.136 0.000 1.657 103 L N 1.045 122.216 121.223 -0.088 0.000 2.264 103 L HA 0.193 4.542 4.340 0.015 0.000 0.287 103 L C 0.545 177.378 176.870 -0.061 0.000 1.039 103 L CA -0.190 54.623 54.840 -0.046 0.000 0.829 103 L CB 0.667 42.725 42.059 -0.002 0.000 1.211 103 L HN 0.161 nan 8.230 nan 0.000 0.427 104 D N 1.407 121.781 120.400 -0.043 0.000 2.234 104 D HA -0.019 4.630 4.640 0.015 0.000 0.205 104 D C 0.950 177.371 176.300 0.201 0.000 0.962 104 D CA 0.735 54.751 54.000 0.027 0.000 0.855 104 D CB 0.230 41.042 40.800 0.019 0.000 0.951 104 D HN 0.182 nan 8.370 nan 0.000 0.500 105 R N 1.345 121.913 120.500 0.114 0.000 2.438 105 R HA 0.035 4.384 4.340 0.015 0.000 0.287 105 R C 0.217 176.586 176.300 0.114 0.000 1.077 105 R CA 0.212 56.374 56.100 0.103 0.000 1.034 105 R CB 0.492 30.827 30.300 0.058 0.000 0.993 105 R HN 0.001 nan 8.270 nan 0.000 0.459 106 D N 1.322 121.775 120.400 0.088 0.000 2.705 106 D HA -0.300 4.350 4.640 0.015 0.000 0.187 106 D C 0.775 177.121 176.300 0.077 0.000 1.015 106 D CA 1.800 55.837 54.000 0.062 0.000 1.030 106 D CB -1.207 39.627 40.800 0.055 0.000 1.100 106 D HN 0.641 nan 8.370 nan 0.000 0.439 107 F N 0.858 120.791 119.950 -0.027 0.000 2.615 107 F HA 0.244 4.786 4.527 0.025 0.000 0.297 107 F C 1.960 177.722 175.800 -0.065 0.000 1.124 107 F CA 0.444 58.413 58.000 -0.051 0.000 1.451 107 F CB -0.162 38.812 39.000 -0.044 0.000 1.103 107 F HN 0.015 nan 8.300 nan 0.000 0.569 108 I N 0.827 121.262 120.570 -0.225 0.000 2.353 108 I HA -0.210 3.969 4.170 0.015 0.000 0.248 108 I C 1.457 177.429 176.117 -0.241 0.000 1.119 108 I CA 1.388 62.510 61.300 -0.296 0.000 1.417 108 I CB -0.517 37.446 38.000 -0.062 0.000 1.078 108 I HN 0.014 nan 8.210 nan 0.000 0.421 109 D N 0.329 120.648 120.400 -0.135 0.000 2.264 109 D HA -0.155 4.495 4.640 0.015 0.000 0.208 109 D C 1.801 178.034 176.300 -0.111 0.000 0.966 109 D CA 0.712 54.660 54.000 -0.086 0.000 0.864 109 D CB -0.080 40.700 40.800 -0.033 0.000 0.933 109 D HN -0.004 nan 8.370 nan 0.000 0.499 110 R N 0.265 120.644 120.500 -0.201 0.000 2.466 110 R HA 0.242 4.591 4.340 0.015 0.000 0.279 110 R C 0.805 176.796 176.300 -0.515 0.000 0.976 110 R CA 0.104 56.069 56.100 -0.225 0.000 1.081 110 R CB -0.073 30.129 30.300 -0.164 0.000 1.215 110 R HN 0.159 nan 8.270 nan 0.000 0.546 111 L N -1.388 119.564 121.223 -0.452 0.000 2.854 111 L HA 0.300 4.649 4.340 0.015 0.000 0.249 111 L C 0.528 177.321 176.870 -0.129 0.000 1.091 111 L CA 0.653 55.228 54.840 -0.442 0.000 0.935 111 L CB 0.187 41.904 42.059 -0.569 0.000 1.367 111 L HN 0.067 nan 8.230 nan 0.000 0.524 112 K N 0.041 120.380 120.400 -0.102 0.000 2.432 112 K HA -0.030 4.299 4.320 0.015 0.000 0.196 112 K C 1.468 178.080 176.600 0.020 0.000 1.038 112 K CA 0.384 56.664 56.287 -0.012 0.000 0.986 112 K CB 0.521 33.007 32.500 -0.024 0.000 0.782 112 K HN 0.048 nan 8.250 nan 0.000 0.485 113 R N -0.988 119.524 120.500 0.020 0.000 2.307 113 R HA 0.158 4.507 4.340 0.015 0.000 0.200 113 R C 1.140 177.476 176.300 0.060 0.000 0.893 113 R CA 0.507 56.635 56.100 0.046 0.000 1.042 113 R CB 0.043 30.373 30.300 0.051 0.000 1.059 113 R HN 0.224 nan 8.270 nan 0.000 0.530 114 Y N -1.432 118.720 120.300 -0.247 0.000 2.176 114 Y HA 0.063 4.618 4.550 0.008 0.000 0.291 114 Y C -0.067 175.455 175.900 -0.631 0.000 1.122 114 Y CA 0.359 58.155 58.100 -0.507 0.000 1.128 114 Y CB 0.349 38.391 38.460 -0.697 0.000 1.005 114 Y HN -0.180 nan 8.280 nan 0.000 0.509 115 F N 0.559 120.593 119.950 0.140 0.000 2.434 115 F HA 0.315 4.847 4.527 0.008 0.000 0.355 115 F C 0.871 176.694 175.800 0.038 0.000 1.115 115 F CA -1.491 56.547 58.000 0.063 0.000 1.010 115 F CB 1.172 40.202 39.000 0.050 0.000 1.234 115 F HN -0.205 nan 8.300 nan 0.000 0.439 116 K N 1.187 121.693 120.400 0.176 0.000 2.211 116 K HA -0.129 4.200 4.320 0.015 0.000 0.203 116 K C -0.268 176.395 176.600 0.105 0.000 1.050 116 K CA 1.049 57.401 56.287 0.108 0.000 0.945 116 K CB 0.038 32.582 32.500 0.073 0.000 0.732 116 K HN 0.615 nan 8.250 nan 0.000 0.451 117 D N 0.384 120.858 120.400 0.124 0.000 2.308 117 D HA 0.087 4.736 4.640 0.015 0.000 0.251 117 D C -1.923 174.418 176.300 0.069 0.000 1.127 117 D CA -2.127 51.925 54.000 0.085 0.000 0.876 117 D CB 1.753 42.597 40.800 0.075 0.000 1.176 117 D HN -0.059 nan 8.370 nan 0.000 0.446 118 P HA -0.099 nan 4.420 nan 0.000 0.219 118 P C 0.870 178.182 177.300 0.020 0.000 1.146 118 P CA 0.804 63.926 63.100 0.036 0.000 0.808 118 P CB 0.315 32.035 31.700 0.033 0.000 0.779 119 S N -0.895 114.816 115.700 0.019 0.000 2.406 119 S HA -0.096 4.383 4.470 0.015 0.000 0.228 119 S C 1.494 176.067 174.600 -0.045 0.000 1.020 119 S CA 1.116 59.318 58.200 0.002 0.000 0.965 119 S CB -0.723 62.490 63.200 0.022 0.000 0.798 119 S HN 0.227 nan 8.310 nan 0.000 0.488 120 D N 1.377 121.738 120.400 -0.066 0.000 2.162 120 D HA -0.029 4.621 4.640 0.015 0.000 0.203 120 D C 2.075 178.221 176.300 -0.256 0.000 0.967 120 D CA 0.788 54.659 54.000 -0.215 0.000 0.840 120 D CB -0.227 40.445 40.800 -0.213 0.000 0.972 120 D HN 0.441 nan 8.370 nan 0.000 0.482 121 Q N 0.418 120.185 119.800 -0.056 0.000 2.050 121 Q HA -0.085 4.264 4.340 0.015 0.000 0.202 121 Q C 2.387 178.377 176.000 -0.018 0.000 0.980 121 Q CA 0.892 56.707 55.803 0.020 0.000 0.840 121 Q CB 0.024 28.799 28.738 0.062 0.000 0.898 121 Q HN 0.101 nan 8.270 nan 0.000 0.424 122 V N 0.858 120.759 119.914 -0.022 0.000 2.515 122 V HA -0.207 3.922 4.120 0.015 0.000 0.250 122 V C 2.011 178.087 176.094 -0.030 0.000 1.058 122 V CA 1.345 63.637 62.300 -0.013 0.000 1.064 122 V CB -0.329 31.493 31.823 -0.002 0.000 0.675 122 V HN 0.341 nan 8.190 nan 0.000 0.461 123 L N -0.349 120.832 121.223 -0.071 0.000 2.240 123 L HA -0.001 4.348 4.340 0.015 0.000 0.211 123 L C 2.612 179.427 176.870 -0.091 0.000 1.106 123 L CA 1.040 55.831 54.840 -0.081 0.000 0.793 123 L CB -0.564 41.427 42.059 -0.113 0.000 0.927 123 L HN 0.340 nan 8.230 nan 0.000 0.446 124 A N 0.346 123.091 122.820 -0.125 0.000 1.873 124 A HA -0.126 4.203 4.320 0.015 0.000 0.215 124 A C 2.158 179.753 177.584 0.018 0.000 1.186 124 A CA 1.163 53.155 52.037 -0.075 0.000 0.616 124 A CB -0.626 18.343 19.000 -0.051 0.000 0.823 124 A HN 0.341 nan 8.150 nan 0.000 0.442 125 L N -1.041 120.201 121.223 0.031 0.000 2.191 125 L HA -0.143 4.206 4.340 0.015 0.000 0.212 125 L C 2.710 179.606 176.870 0.043 0.000 1.103 125 L CA 1.028 55.903 54.840 0.059 0.000 0.769 125 L CB -0.456 41.639 42.059 0.059 0.000 0.908 125 L HN 0.341 nan 8.230 nan 0.000 0.438 126 R N -0.387 120.125 120.500 0.019 0.000 2.148 126 R HA -0.085 4.264 4.340 0.015 0.000 0.223 126 R C 1.970 178.283 176.300 0.021 0.000 1.088 126 R CA 0.605 56.715 56.100 0.016 0.000 0.985 126 R CB 0.042 30.343 30.300 0.002 0.000 0.880 126 R HN 0.286 nan 8.270 nan 0.000 0.451 127 E N 0.312 120.525 120.200 0.022 0.000 2.299 127 E HA -0.057 4.303 4.350 0.015 0.000 0.193 127 E C 1.731 178.368 176.600 0.061 0.000 0.998 127 E CA 0.553 56.974 56.400 0.034 0.000 0.851 127 E CB 0.203 29.916 29.700 0.022 0.000 0.795 127 E HN 0.125 nan 8.360 nan 0.000 0.492 128 L N 0.149 121.414 121.223 0.069 0.000 2.156 128 L HA -0.048 4.301 4.340 0.015 0.000 0.208 128 L C 2.167 179.073 176.870 0.060 0.000 1.095 128 L CA 0.988 55.877 54.840 0.083 0.000 0.770 128 L CB -0.401 41.718 42.059 0.099 0.000 0.914 128 L HN 0.081 nan 8.230 nan 0.000 0.439 129 L N -0.791 120.461 121.223 0.048 0.000 2.552 129 L HA -0.051 4.298 4.340 0.015 0.000 0.227 129 L C 1.392 178.282 176.870 0.032 0.000 1.146 129 L CA 0.146 55.008 54.840 0.036 0.000 0.858 129 L CB -0.352 41.725 42.059 0.031 0.000 0.969 129 L HN 0.278 nan 8.230 nan 0.000 0.451 130 N N -0.599 118.124 118.700 0.038 0.000 2.422 130 N HA -0.006 4.743 4.740 0.015 0.000 0.181 130 N C 0.080 175.612 175.510 0.037 0.000 1.080 130 N CA 0.489 53.560 53.050 0.035 0.000 0.893 130 N CB 0.291 38.800 38.487 0.037 0.000 0.973 130 N HN 0.279 nan 8.380 nan 0.000 0.456 131 E N 0.403 120.629 120.200 0.043 0.000 2.191 131 E HA 0.367 4.726 4.350 0.015 0.000 0.274 131 E C -0.280 176.336 176.600 0.028 0.000 0.948 131 E CA -0.268 56.156 56.400 0.040 0.000 0.802 131 E CB 2.235 31.967 29.700 0.054 0.000 1.137 131 E HN -0.019 nan 8.360 nan 0.000 0.397 132 K N 1.015 121.427 120.400 0.020 0.000 2.400 132 K HA 0.402 4.731 4.320 0.015 0.000 0.246 132 K C -1.259 175.346 176.600 0.009 0.000 0.995 132 K CA -0.843 55.452 56.287 0.013 0.000 0.840 132 K CB 1.535 34.042 32.500 0.011 0.000 1.293 132 K HN 0.315 nan 8.250 nan 0.000 0.445 133 D N 1.857 122.260 120.400 0.004 0.000 2.441 133 D HA 0.227 4.876 4.640 0.015 0.000 0.231 133 D C 0.650 176.950 176.300 -0.000 0.000 1.073 133 D CA -0.150 53.852 54.000 0.003 0.000 0.850 133 D CB 0.993 41.794 40.800 0.001 0.000 1.062 133 D HN 0.229 nan 8.370 nan 0.000 0.524 134 L N 0.731 121.954 121.223 0.000 0.000 2.286 134 L HA 0.224 4.573 4.340 0.015 0.000 0.203 134 L C 1.053 177.917 176.870 -0.010 0.000 1.068 134 L CA 0.485 55.322 54.840 -0.006 0.000 0.811 134 L CB 0.156 42.212 42.059 -0.006 0.000 0.989 134 L HN 0.429 nan 8.230 nan 0.000 0.467 135 T N -1.620 112.930 114.554 -0.007 0.000 3.474 135 T HA 0.057 4.417 4.350 0.015 0.000 0.082 135 T C -0.145 174.554 174.700 -0.000 0.000 0.390 135 T CA 0.138 62.237 62.100 -0.001 0.000 0.571 135 T CB -0.656 68.213 68.868 0.003 0.000 0.551 135 T HN 0.051 nan 8.240 nan 0.000 0.179 136 A N 1.726 124.546 122.820 0.000 0.000 3.004 136 A HA 0.454 4.783 4.320 0.015 0.000 0.254 136 A C 0.831 178.415 177.584 -0.001 0.000 1.857 136 A CA 1.768 53.806 52.037 0.001 0.000 1.460 136 A CB -0.988 18.013 19.000 0.002 0.000 0.963 136 A HN 0.640 nan 8.150 nan 0.000 0.624 137 E N -1.232 118.967 120.200 -0.002 0.000 1.691 137 E HA -0.127 4.232 4.350 0.015 0.000 0.228 137 E C 1.247 177.844 176.600 -0.004 0.000 1.065 137 E CA 0.618 57.016 56.400 -0.003 0.000 1.388 137 E CB -0.525 29.172 29.700 -0.006 0.000 4.221 137 E HN 0.689 nan 8.360 nan 0.000 0.873 138 Q N 0.605 120.401 119.800 -0.008 0.000 2.360 138 Q HA 0.199 4.548 4.340 0.015 0.000 0.202 138 Q C 1.515 177.514 176.000 -0.002 0.000 0.915 138 Q CA 0.521 56.317 55.803 -0.012 0.000 0.943 138 Q CB 0.970 29.692 28.738 -0.028 0.000 1.064 138 Q HN 0.088 nan 8.270 nan 0.000 0.511 139 V N 1.680 121.596 119.914 0.004 0.000 2.871 139 V HA -0.153 3.977 4.120 0.015 0.000 0.256 139 V C 2.187 178.289 176.094 0.014 0.000 1.082 139 V CA 1.661 63.968 62.300 0.011 0.000 1.105 139 V CB 0.072 31.901 31.823 0.011 0.000 0.713 139 V HN 0.422 nan 8.190 nan 0.000 0.473 140 E N -0.287 119.919 120.200 0.010 0.000 2.170 140 E HA -0.091 4.268 4.350 0.015 0.000 0.191 140 E C 2.020 178.629 176.600 0.015 0.000 0.981 140 E CA 0.625 57.032 56.400 0.012 0.000 0.830 140 E CB 0.154 29.859 29.700 0.008 0.000 0.775 140 E HN 0.360 nan 8.360 nan 0.000 0.470 141 L N 1.030 122.261 121.223 0.014 0.000 2.418 141 L HA -0.041 4.309 4.340 0.015 0.000 0.218 141 L C 2.286 179.177 176.870 0.035 0.000 1.125 141 L CA 0.568 55.420 54.840 0.020 0.000 0.835 141 L CB -0.588 41.476 42.059 0.009 0.000 0.953 141 L HN 0.215 nan 8.230 nan 0.000 0.454 142 L N -0.202 121.042 121.223 0.035 0.000 2.127 142 L HA -0.087 4.262 4.340 0.015 0.000 0.203 142 L C 2.528 179.428 176.870 0.050 0.000 1.080 142 L CA 1.837 56.710 54.840 0.054 0.000 0.768 142 L CB -0.496 41.593 42.059 0.049 0.000 0.924 142 L HN 0.332 nan 8.230 nan 0.000 0.444 143 T N -2.854 111.721 114.554 0.035 0.000 3.072 143 T HA -0.112 4.247 4.350 0.015 0.000 0.266 143 T C 1.627 176.344 174.700 0.028 0.000 1.127 143 T CA 1.081 63.199 62.100 0.030 0.000 1.107 143 T CB -0.302 68.580 68.868 0.023 0.000 0.910 143 T HN 0.404 nan 8.240 nan 0.000 0.513 144 K N 1.043 121.462 120.400 0.030 0.000 2.314 144 K HA 0.325 4.654 4.320 0.015 0.000 0.198 144 K C 1.769 178.389 176.600 0.033 0.000 1.045 144 K CA 0.670 56.974 56.287 0.028 0.000 0.988 144 K CB -0.547 31.968 32.500 0.025 0.000 0.783 144 K HN 0.426 nan 8.250 nan 0.000 0.484 145 I N 0.456 121.053 120.570 0.044 0.000 2.480 145 I HA -0.040 4.140 4.170 0.015 0.000 0.251 145 I C 2.084 178.224 176.117 0.039 0.000 1.124 145 I CA 0.568 61.898 61.300 0.049 0.000 1.444 145 I CB -0.114 37.932 38.000 0.077 0.000 1.098 145 I HN 0.036 nan 8.210 nan 0.000 0.428 146 I N 1.356 121.949 120.570 0.038 0.000 2.127 146 I HA -0.324 3.855 4.170 0.015 0.000 0.241 146 I C 1.765 177.896 176.117 0.023 0.000 1.075 146 I CA 1.582 62.900 61.300 0.030 0.000 1.334 146 I CB -0.409 37.608 38.000 0.028 0.000 1.040 146 I HN 0.297 nan 8.210 nan 0.000 0.405 147 N N 0.293 119.006 118.700 0.022 0.000 2.550 147 N HA -0.160 4.590 4.740 0.015 0.000 0.186 147 N C 1.513 177.034 175.510 0.017 0.000 1.110 147 N CA 0.589 53.650 53.050 0.018 0.000 0.912 147 N CB -0.199 38.298 38.487 0.016 0.000 0.968 147 N HN 0.468 nan 8.380 nan 0.000 0.448 148 E N 0.150 120.362 120.200 0.020 0.000 2.190 148 E HA 0.052 4.411 4.350 0.015 0.000 0.191 148 E C 1.417 178.027 176.600 0.017 0.000 0.978 148 E CA 0.393 56.804 56.400 0.019 0.000 0.839 148 E CB 0.202 29.916 29.700 0.023 0.000 0.787 148 E HN 0.288 nan 8.360 nan 0.000 0.473 149 I N 0.531 121.112 120.570 0.018 0.000 2.296 149 I HA -0.159 4.020 4.170 0.015 0.000 0.242 149 I C 2.326 178.452 176.117 0.015 0.000 1.087 149 I CA 0.628 61.938 61.300 0.016 0.000 1.393 149 I CB -0.219 37.791 38.000 0.017 0.000 1.093 149 I HN 0.061 nan 8.210 nan 0.000 0.421 150 I N 0.408 120.987 120.570 0.015 0.000 2.264 150 I HA -0.208 3.971 4.170 0.015 0.000 0.248 150 I C 0.964 177.086 176.117 0.010 0.000 1.111 150 I CA 0.947 62.254 61.300 0.013 0.000 1.382 150 I CB -0.296 37.712 38.000 0.013 0.000 1.060 150 I HN 0.095 nan 8.210 nan 0.000 0.418 151 S N 0.810 116.516 115.700 0.010 0.000 2.498 151 S HA 0.380 4.859 4.470 0.015 0.000 0.314 151 S C 0.793 175.397 174.600 0.007 0.000 1.141 151 S CA 0.543 58.747 58.200 0.007 0.000 1.087 151 S CB 0.401 63.606 63.200 0.008 0.000 1.178 151 S HN 0.662 nan 8.310 nan 0.000 0.533 152 G N 1.972 110.775 108.800 0.004 0.000 3.345 152 G HA2 -0.136 3.833 3.960 0.015 0.000 0.199 152 G HA3 -0.136 3.833 3.960 0.015 0.000 0.199 152 G C 0.066 174.967 174.900 0.003 0.000 1.057 152 G CA -0.011 45.091 45.100 0.004 0.000 0.865 152 G HN 1.023 nan 8.290 nan 0.000 0.449 153 S N 0.650 116.353 115.700 0.005 0.000 2.317 153 S HA 0.578 5.057 4.470 0.015 0.000 0.144 153 S C 0.179 174.781 174.600 0.004 0.000 1.660 153 S CA 0.103 58.306 58.200 0.004 0.000 1.273 153 S CB 1.416 64.623 63.200 0.010 0.000 1.330 153 S HN 0.200 nan 8.310 nan 0.000 0.395 154 E N 1.820 122.019 120.200 -0.002 0.000 2.216 154 E HA 0.035 4.394 4.350 0.015 0.000 0.192 154 E C 1.755 178.352 176.600 -0.004 0.000 0.988 154 E CA 0.686 57.085 56.400 -0.001 0.000 0.834 154 E CB 0.032 29.728 29.700 -0.006 0.000 0.772 154 E HN 0.675 nan 8.360 nan 0.000 0.479 155 K N -0.064 120.326 120.400 -0.017 0.000 2.137 155 K HA 0.025 4.354 4.320 0.015 0.000 0.202 155 K C 2.205 178.800 176.600 -0.008 0.000 1.052 155 K CA 1.029 57.299 56.287 -0.030 0.000 0.961 155 K CB -0.015 32.450 32.500 -0.058 0.000 0.741 155 K HN 0.020 nan 8.250 nan 0.000 0.452 156 S N -0.416 115.286 115.700 0.003 0.000 2.387 156 S HA -0.053 4.426 4.470 0.015 0.000 0.226 156 S C 1.773 176.398 174.600 0.041 0.000 1.026 156 S CA 0.997 59.210 58.200 0.021 0.000 0.972 156 S CB -0.063 63.150 63.200 0.021 0.000 0.814 156 S HN 0.163 nan 8.310 nan 0.000 0.477 157 V N 2.484 122.418 119.914 0.033 0.000 2.453 157 V HA -0.056 4.073 4.120 0.015 0.000 0.247 157 V C 2.131 178.254 176.094 0.048 0.000 1.048 157 V CA 1.831 64.153 62.300 0.037 0.000 1.049 157 V CB -0.890 30.948 31.823 0.025 0.000 0.672 157 V HN 0.459 nan 8.190 nan 0.000 0.457 158 N N 0.637 119.367 118.700 0.050 0.000 2.354 158 N HA -0.000 4.749 4.740 0.015 0.000 0.179 158 N C 1.732 177.312 175.510 0.117 0.000 1.021 158 N CA 1.293 54.384 53.050 0.068 0.000 0.887 158 N CB -0.390 38.130 38.487 0.055 0.000 0.974 158 N HN 0.462 nan 8.380 nan 0.000 0.437 159 A N -0.064 122.835 122.820 0.132 0.000 2.016 159 A HA 0.163 4.492 4.320 0.015 0.000 0.217 159 A C 2.182 179.931 177.584 0.276 0.000 1.162 159 A CA 1.452 53.636 52.037 0.246 0.000 0.662 159 A CB -0.719 18.360 19.000 0.132 0.000 0.812 159 A HN 0.329 nan 8.150 nan 0.000 0.450 160 G N -0.647 108.255 108.800 0.169 0.000 2.603 160 G HA2 0.095 4.064 3.960 0.015 0.000 0.214 160 G HA3 0.095 4.064 3.960 0.015 0.000 0.214 160 G C 1.401 176.359 174.900 0.096 0.000 1.140 160 G CA 0.696 45.882 45.100 0.143 0.000 0.800 160 G HN 0.434 nan 8.290 nan 0.000 0.533 161 I N 0.758 121.375 120.570 0.077 0.000 2.339 161 I HA -0.035 4.145 4.170 0.015 0.000 0.245 161 I C 2.311 178.453 176.117 0.043 0.000 1.096 161 I CA 0.476 61.803 61.300 0.045 0.000 1.408 161 I CB -0.100 37.919 38.000 0.032 0.000 1.092 161 I HN -0.009 nan 8.210 nan 0.000 0.423 162 N N 0.982 119.719 118.700 0.062 0.000 2.120 162 N HA -0.154 4.595 4.740 0.015 0.000 0.188 162 N C 1.575 177.076 175.510 -0.015 0.000 1.024 162 N CA 1.730 54.804 53.050 0.039 0.000 0.852 162 N CB -0.398 38.138 38.487 0.082 0.000 1.003 162 N HN 0.298 nan 8.380 nan 0.000 0.424 163 S N -1.071 114.616 115.700 -0.023 0.000 2.685 163 S HA 0.489 4.968 4.470 0.015 0.000 0.240 163 S C 1.162 175.778 174.600 0.027 0.000 0.967 163 S CA -0.106 58.022 58.200 -0.121 0.000 1.009 163 S CB 0.166 63.164 63.200 -0.336 0.000 0.776 163 S HN 0.308 nan 8.310 nan 0.000 0.467 164 A N 1.119 123.962 122.820 0.038 0.000 2.132 164 A HA 0.336 4.665 4.320 0.015 0.000 0.213 164 A C 1.794 179.406 177.584 0.046 0.000 1.154 164 A CA 0.225 52.293 52.037 0.052 0.000 0.753 164 A CB -0.272 18.746 19.000 0.029 0.000 0.826 164 A HN 0.575 nan 8.150 nan 0.000 0.469 165 I N -0.387 120.204 120.570 0.036 0.000 2.703 165 I HA -0.068 4.111 4.170 0.015 0.000 0.259 165 I C 2.080 178.244 176.117 0.078 0.000 1.151 165 I CA 0.869 62.188 61.300 0.033 0.000 1.470 165 I CB -1.034 36.971 38.000 0.009 0.000 1.112 165 I HN 0.304 nan 8.210 nan 0.000 0.437 166 Q N 0.790 120.669 119.800 0.131 0.000 2.172 166 Q HA 0.068 4.417 4.340 0.015 0.000 0.200 166 Q C 2.306 178.580 176.000 0.458 0.000 0.964 166 Q CA 1.349 57.343 55.803 0.318 0.000 0.855 166 Q CB -0.304 28.564 28.738 0.217 0.000 0.918 166 Q HN 0.460 nan 8.270 nan 0.000 0.444 167 A N 0.868 123.884 122.820 0.327 0.000 2.119 167 A HA -0.112 4.217 4.320 0.015 0.000 0.217 167 A C 1.941 179.538 177.584 0.021 0.000 1.153 167 A CA 1.023 53.134 52.037 0.123 0.000 0.692 167 A CB -0.059 19.003 19.000 0.104 0.000 0.799 167 A HN 0.187 nan 8.150 nan 0.000 0.458 168 K N -1.204 119.228 120.400 0.054 0.000 2.202 168 K HA 0.179 4.508 4.320 0.015 0.000 0.201 168 K C 1.550 178.141 176.600 -0.016 0.000 1.051 168 K CA 0.382 56.671 56.287 0.003 0.000 0.977 168 K CB -0.132 32.367 32.500 -0.001 0.000 0.792 168 K HN 0.288 nan 8.250 nan 0.000 0.469 169 L N -0.063 121.162 121.223 0.003 0.000 2.056 169 L HA -0.087 4.262 4.340 0.015 0.000 0.207 169 L C 1.845 178.602 176.870 -0.190 0.000 1.078 169 L CA 1.771 56.548 54.840 -0.105 0.000 0.749 169 L CB -0.245 41.727 42.059 -0.144 0.000 0.901 169 L HN 0.064 nan 8.230 nan 0.000 0.433 170 F N -1.326 118.566 119.950 -0.097 0.000 2.416 170 F HA 0.074 4.611 4.527 0.015 0.000 0.296 170 F C 2.335 177.982 175.800 -0.255 0.000 1.099 170 F CA 0.850 58.747 58.000 -0.172 0.000 1.427 170 F CB -0.807 38.071 39.000 -0.203 0.000 1.079 170 F HN 0.063 nan 8.300 nan 0.000 0.536 171 G N -0.290 108.462 108.800 -0.079 0.000 2.559 171 G HA2 -0.252 3.717 3.960 0.015 0.000 0.216 171 G HA3 -0.252 3.717 3.960 0.015 0.000 0.216 171 G C 1.511 176.349 174.900 -0.103 0.000 1.126 171 G CA 0.982 45.999 45.100 -0.139 0.000 0.778 171 G HN 0.404 nan 8.290 nan 0.000 0.543 172 N N 0.299 118.946 118.700 -0.089 0.000 2.407 172 N HA 0.013 4.762 4.740 0.015 0.000 0.182 172 N C 1.838 177.298 175.510 -0.083 0.000 1.079 172 N CA 0.553 53.557 53.050 -0.076 0.000 0.882 172 N CB -0.189 38.256 38.487 -0.069 0.000 1.106 172 N HN 0.307 nan 8.380 nan 0.000 0.461 173 K N 0.828 121.159 120.400 -0.115 0.000 2.057 173 K HA -0.008 4.321 4.320 0.015 0.000 0.207 173 K C 1.668 178.228 176.600 -0.067 0.000 1.049 173 K CA 1.378 57.595 56.287 -0.117 0.000 0.931 173 K CB 0.021 32.392 32.500 -0.214 0.000 0.714 173 K HN 0.240 nan 8.250 nan 0.000 0.440 174 M N 0.735 120.273 119.600 -0.104 0.000 2.371 174 M HA 0.176 4.665 4.480 0.015 0.000 0.246 174 M C -0.609 175.626 176.300 -0.108 0.000 1.103 174 M CA -0.149 55.062 55.300 -0.150 0.000 1.010 174 M CB 0.710 32.987 32.600 -0.537 0.000 1.457 174 M HN -0.136 nan 8.290 nan 0.000 0.486 175 K N 1.796 122.152 120.400 -0.073 0.000 4.387 175 K HA -0.125 4.204 4.320 0.015 0.000 0.290 175 K C -1.318 175.254 176.600 -0.047 0.000 0.936 175 K CA 0.441 56.708 56.287 -0.033 0.000 0.890 175 K CB -1.568 30.944 32.500 0.020 0.000 1.617 175 K HN 0.299 nan 8.250 nan 0.000 0.437 176 L N 0.329 121.500 121.223 -0.088 0.000 2.466 176 L HA 0.308 4.657 4.340 0.015 0.000 0.258 176 L C -0.319 176.511 176.870 -0.066 0.000 0.973 176 L CA -0.598 54.194 54.840 -0.081 0.000 0.826 176 L CB 1.963 43.914 42.059 -0.180 0.000 1.372 176 L HN 0.295 nan 8.230 nan 0.000 0.409 177 E N 4.433 124.618 120.200 -0.026 0.000 2.328 177 E HA 0.210 4.569 4.350 0.015 0.000 0.265 177 E C -1.916 174.659 176.600 -0.042 0.000 1.057 177 E CA -1.206 55.182 56.400 -0.020 0.000 0.916 177 E CB 1.051 30.755 29.700 0.007 0.000 0.993 177 E HN 0.303 nan 8.360 nan 0.000 0.446 178 P HA -0.256 nan 4.420 nan 0.000 0.216 178 P C 0.584 177.861 177.300 -0.038 0.000 1.154 178 P CA 1.649 64.707 63.100 -0.070 0.000 0.865 178 P CB 0.090 31.768 31.700 -0.036 0.000 0.789 179 Q N -1.754 118.047 119.800 0.002 0.000 2.488 179 Q HA -0.055 4.295 4.340 0.015 0.000 0.211 179 Q C 1.516 177.547 176.000 0.052 0.000 0.967 179 Q CA 1.122 56.946 55.803 0.034 0.000 0.926 179 Q CB -1.079 27.684 28.738 0.042 0.000 0.992 179 Q HN 0.153 nan 8.270 nan 0.000 0.506 180 L N -0.273 120.974 121.223 0.041 0.000 2.270 180 L HA 0.142 4.491 4.340 0.015 0.000 0.210 180 L C 1.825 178.762 176.870 0.111 0.000 1.104 180 L CA 1.161 56.064 54.840 0.105 0.000 0.804 180 L CB -0.428 41.714 42.059 0.137 0.000 0.937 180 L HN 0.318 nan 8.230 nan 0.000 0.450 181 L N -1.044 120.125 121.223 -0.091 0.000 2.127 181 L HA -0.077 4.272 4.340 0.015 0.000 0.203 181 L C 2.635 179.511 176.870 0.010 0.000 1.080 181 L CA 0.726 55.337 54.840 -0.382 0.000 0.768 181 L CB -0.446 41.066 42.059 -0.912 0.000 0.924 181 L HN 0.242 nan 8.230 nan 0.000 0.444 182 R N 1.165 121.735 120.500 0.118 0.000 2.120 182 R HA -0.146 4.204 4.340 0.015 0.000 0.234 182 R C 2.104 178.565 176.300 0.268 0.000 1.123 182 R CA 1.453 57.711 56.100 0.264 0.000 0.975 182 R CB -0.208 30.193 30.300 0.168 0.000 0.866 182 R HN 0.283 nan 8.270 nan 0.000 0.446 183 A N 0.475 123.414 122.820 0.198 0.000 2.119 183 A HA -0.106 4.223 4.320 0.015 0.000 0.217 183 A C 2.411 180.147 177.584 0.253 0.000 1.153 183 A CA 1.046 53.199 52.037 0.194 0.000 0.692 183 A CB -0.799 18.292 19.000 0.151 0.000 0.799 183 A HN 0.685 nan 8.150 nan 0.000 0.458 184 C N -1.922 117.562 119.300 0.306 0.000 2.486 184 C HA -0.006 4.463 4.460 0.015 0.000 0.279 184 C C 2.373 177.610 174.990 0.411 0.000 1.302 184 C CA 1.267 60.506 59.018 0.369 0.000 1.720 184 C CB -1.224 26.642 27.740 0.210 0.000 2.030 184 C HN 0.685 nan 8.230 nan 0.000 0.490 185 Y N 2.281 122.764 120.300 0.304 0.000 2.184 185 Y HA 0.009 4.568 4.550 0.015 0.000 0.290 185 Y C 2.784 178.850 175.900 0.275 0.000 1.129 185 Y CA 2.228 60.478 58.100 0.250 0.000 1.144 185 Y CB -0.788 37.707 38.460 0.057 0.000 0.995 185 Y HN 0.353 nan 8.280 nan 0.000 0.513 186 R N 0.021 120.615 120.500 0.157 0.000 2.193 186 R HA -0.086 4.263 4.340 0.015 0.000 0.229 186 R C 1.958 178.272 176.300 0.025 0.000 1.110 186 R CA 1.474 57.589 56.100 0.025 0.000 0.988 186 R CB -0.753 29.623 30.300 0.127 0.000 0.871 186 R HN 0.504 nan 8.270 nan 0.000 0.458 187 G N -0.387 108.495 108.800 0.135 0.000 2.744 187 G HA2 -0.160 3.809 3.960 0.015 0.000 0.211 187 G HA3 -0.160 3.809 3.960 0.015 0.000 0.211 187 G C 1.010 176.024 174.900 0.189 0.000 1.146 187 G CA -0.152 45.039 45.100 0.153 0.000 0.787 187 G HN 0.375 nan 8.290 nan 0.000 0.534 188 F N 2.639 122.645 119.950 0.094 0.000 2.149 188 F HA 0.074 4.609 4.527 0.014 0.000 0.294 188 F C 2.362 178.153 175.800 -0.014 0.000 1.095 188 F CA 0.941 59.018 58.000 0.128 0.000 1.276 188 F CB -0.270 38.902 39.000 0.288 0.000 1.023 188 F HN 0.164 nan 8.300 nan 0.000 0.480 189 I N 0.085 120.411 120.570 -0.407 0.000 2.850 189 I HA -0.116 4.064 4.170 0.015 0.000 0.266 189 I C 0.831 176.765 176.117 -0.305 0.000 1.257 189 I CA 1.263 62.267 61.300 -0.494 0.000 1.465 189 I CB -0.578 37.159 38.000 -0.438 0.000 1.091 189 I HN 0.338 nan 8.210 nan 0.000 0.467 190 M N 0.506 119.990 119.600 -0.193 0.000 3.402 190 M HA 0.612 5.101 4.480 0.015 0.000 0.372 190 M C -0.289 175.974 176.300 -0.061 0.000 1.610 190 M CA -0.367 54.866 55.300 -0.111 0.000 0.650 190 M CB 0.516 33.070 32.600 -0.076 0.000 1.421 190 M HN -0.002 nan 8.290 nan 0.000 0.493 191 G N 0.990 109.746 108.800 -0.075 0.000 2.566 191 G HA2 0.444 4.413 3.960 0.015 0.000 0.311 191 G HA3 0.444 4.413 3.960 0.015 0.000 0.311 191 G C -1.315 173.570 174.900 -0.025 0.000 1.322 191 G CA -0.456 44.631 45.100 -0.022 0.000 0.969 191 G HN 0.447 nan 8.290 nan 0.000 0.490 192 N N 1.183 119.883 118.700 0.000 0.000 3.025 192 N HA 0.274 5.023 4.740 0.015 0.000 0.315 192 N C -0.098 175.422 175.510 0.017 0.000 1.511 192 N CA -0.606 52.453 53.050 0.015 0.000 1.097 192 N CB -0.233 38.265 38.487 0.018 0.000 1.395 192 N HN 0.612 nan 8.380 nan 0.000 0.511 193 I N -1.971 118.603 120.570 0.007 0.000 2.740 193 I HA 0.652 4.832 4.170 0.015 0.000 0.303 193 I C 0.358 176.469 176.117 -0.011 0.000 1.044 193 I CA -1.153 60.148 61.300 0.002 0.000 1.064 193 I CB 1.822 39.819 38.000 -0.005 0.000 1.249 193 I HN 0.071 nan 8.210 nan 0.000 0.433 194 S N 2.164 117.856 115.700 -0.013 0.000 2.569 194 S HA 0.056 4.536 4.470 0.015 0.000 0.274 194 S C 1.056 175.620 174.600 -0.060 0.000 1.353 194 S CA 0.200 58.381 58.200 -0.032 0.000 1.023 194 S CB 0.602 63.780 63.200 -0.036 0.000 0.876 194 S HN 0.800 nan 8.310 nan 0.000 0.540 195 T N 1.461 115.969 114.554 -0.076 0.000 2.803 195 T HA -0.108 4.251 4.350 0.015 0.000 0.269 195 T C 1.779 176.412 174.700 -0.111 0.000 1.052 195 T CA 1.920 63.962 62.100 -0.097 0.000 1.136 195 T CB -0.917 67.883 68.868 -0.113 0.000 0.864 195 T HN 0.788 nan 8.240 nan 0.000 0.467 196 T N 1.961 116.455 114.554 -0.101 0.000 2.809 196 T HA -0.066 4.294 4.350 0.015 0.000 0.260 196 T C 1.697 176.381 174.700 -0.026 0.000 1.039 196 T CA 0.969 63.028 62.100 -0.069 0.000 1.141 196 T CB -0.367 68.458 68.868 -0.071 0.000 0.869 196 T HN 0.329 nan 8.240 nan 0.000 0.437 197 D N 0.895 121.274 120.400 -0.035 0.000 2.218 197 D HA -0.086 4.563 4.640 0.015 0.000 0.204 197 D C 2.225 178.462 176.300 -0.105 0.000 0.976 197 D CA 0.943 54.929 54.000 -0.023 0.000 0.853 197 D CB -0.194 40.604 40.800 -0.003 0.000 0.939 197 D HN 0.274 nan 8.370 nan 0.000 0.481 198 Q N -0.299 119.381 119.800 -0.199 0.000 1.990 198 Q HA -0.162 4.187 4.340 0.015 0.000 0.200 198 Q C 2.019 177.632 176.000 -0.645 0.000 0.980 198 Q CA 1.193 56.699 55.803 -0.495 0.000 0.832 198 Q CB -0.693 27.717 28.738 -0.548 0.000 0.897 198 Q HN 0.316 nan 8.270 nan 0.000 0.427 199 Y N 0.316 120.326 120.300 -0.484 0.000 2.114 199 Y HA -0.248 4.311 4.550 0.016 0.000 0.282 199 Y C 1.883 177.733 175.900 -0.084 0.000 1.165 199 Y CA 2.022 59.982 58.100 -0.234 0.000 1.148 199 Y CB -0.204 38.188 38.460 -0.112 0.000 0.972 199 Y HN 0.187 nan 8.280 nan 0.000 0.504 200 I N -0.044 120.553 120.570 0.045 0.000 2.361 200 I HA -0.285 3.894 4.170 0.015 0.000 0.251 200 I C 2.492 178.619 176.117 0.016 0.000 1.133 200 I CA 1.851 63.175 61.300 0.042 0.000 1.413 200 I CB -0.428 37.610 38.000 0.062 0.000 1.073 200 I HN 0.365 nan 8.210 nan 0.000 0.424 201 E N 0.650 120.825 120.200 -0.042 0.000 2.072 201 E HA -0.219 4.140 4.350 0.015 0.000 0.190 201 E C 2.044 178.730 176.600 0.143 0.000 0.982 201 E CA 1.069 57.474 56.400 0.008 0.000 0.803 201 E CB -0.080 29.595 29.700 -0.040 0.000 0.755 201 E HN 0.424 nan 8.360 nan 0.000 0.453 202 W N 1.031 122.360 121.300 0.048 0.000 2.425 202 W HA -0.011 4.656 4.660 0.012 0.000 0.277 202 W C 2.141 178.713 176.519 0.088 0.000 1.231 202 W CA 0.199 57.638 57.345 0.157 0.000 1.248 202 W CB -0.837 28.674 29.460 0.085 0.000 1.117 202 W HN 0.210 nan 8.180 nan 0.000 0.568 203 L N -0.021 121.299 121.223 0.161 0.000 2.056 203 L HA -0.052 4.297 4.340 0.015 0.000 0.207 203 L C 2.426 179.358 176.870 0.102 0.000 1.078 203 L CA 1.861 56.747 54.840 0.075 0.000 0.749 203 L CB -0.893 41.181 42.059 0.025 0.000 0.901 203 L HN -0.014 nan 8.230 nan 0.000 0.433 204 G N -1.068 107.776 108.800 0.073 0.000 2.408 204 G HA2 -0.212 3.757 3.960 0.015 0.000 0.215 204 G HA3 -0.212 3.757 3.960 0.015 0.000 0.215 204 G C 1.266 176.143 174.900 -0.039 0.000 1.156 204 G CA 0.376 45.496 45.100 0.033 0.000 0.793 204 G HN 0.312 nan 8.290 nan 0.000 0.535 205 N N 0.472 119.096 118.700 -0.126 0.000 2.171 205 N HA -0.000 4.749 4.740 0.015 0.000 0.184 205 N C 1.174 176.319 175.510 -0.608 0.000 1.021 205 N CA 0.794 53.570 53.050 -0.456 0.000 0.854 205 N CB -0.274 37.752 38.487 -0.768 0.000 0.994 205 N HN 0.368 nan 8.380 nan 0.000 0.426 206 F N -0.305 119.693 119.950 0.080 0.000 2.661 206 F HA 0.452 4.987 4.527 0.014 0.000 0.306 206 F C 1.332 177.212 175.800 0.133 0.000 1.094 206 F CA -0.074 57.983 58.000 0.094 0.000 1.254 206 F CB 0.017 39.039 39.000 0.038 0.000 1.040 206 F HN -0.038 nan 8.300 nan 0.000 0.562 207 G N 0.446 109.353 108.800 0.178 0.000 2.758 207 G HA2 -0.311 3.658 3.960 0.015 0.000 0.686 207 G HA3 -0.311 3.658 3.960 0.015 0.000 0.686 207 G C 0.231 175.204 174.900 0.122 0.000 1.389 207 G CA -0.318 44.857 45.100 0.126 0.000 0.845 207 G HN 0.107 nan 8.290 nan 0.000 0.572 208 F N 1.557 121.477 119.950 -0.050 0.000 2.095 208 F HA -0.125 4.411 4.527 0.014 0.000 0.298 208 F C 2.487 178.213 175.800 -0.125 0.000 1.104 208 F CA 2.660 60.617 58.000 -0.071 0.000 1.232 208 F CB -0.448 38.522 39.000 -0.049 0.000 0.987 208 F HN 0.589 nan 8.300 nan 0.000 0.475 209 N N -0.939 117.699 118.700 -0.104 0.000 2.061 209 N HA -0.206 4.543 4.740 0.015 0.000 0.193 209 N C 0.836 176.174 175.510 -0.286 0.000 1.030 209 N CA 1.704 54.594 53.050 -0.266 0.000 0.856 209 N CB -0.508 37.776 38.487 -0.338 0.000 1.023 209 N HN 0.300 nan 8.380 nan 0.000 0.424 210 H N 0.258 119.292 119.070 -0.059 0.000 2.660 210 H HA 0.205 4.770 4.556 0.015 0.000 0.310 210 H C 0.844 176.084 175.328 -0.147 0.000 1.080 210 H CA 0.095 56.094 56.048 -0.082 0.000 1.145 210 H CB -0.126 29.606 29.762 -0.050 0.000 1.432 210 H HN 0.471 nan 8.280 nan 0.000 0.542 211 R N -0.679 119.703 120.500 -0.197 0.000 2.246 211 R HA 0.021 4.370 4.340 0.015 0.000 0.199 211 R C 0.691 176.831 176.300 -0.267 0.000 0.984 211 R CA 0.571 56.482 56.100 -0.316 0.000 1.015 211 R CB 0.017 30.011 30.300 -0.511 0.000 0.930 211 R HN 0.208 nan 8.270 nan 0.000 0.475 212 H N 0.547 119.590 119.070 -0.045 0.000 2.476 212 H HA 0.169 4.735 4.556 0.016 0.000 0.292 212 H C 1.569 176.893 175.328 -0.008 0.000 1.019 212 H CA 1.360 57.416 56.048 0.013 0.000 1.330 212 H CB 0.201 29.971 29.762 0.013 0.000 1.451 212 H HN 0.135 nan 8.280 nan 0.000 0.535 213 T N 1.683 116.300 114.554 0.105 0.000 2.777 213 T HA -0.090 4.269 4.350 0.015 0.000 0.266 213 T C 2.126 176.756 174.700 -0.117 0.000 1.040 213 T CA 0.823 62.959 62.100 0.060 0.000 1.141 213 T CB -0.312 68.622 68.868 0.110 0.000 0.868 213 T HN 0.076 nan 8.240 nan 0.000 0.444 214 I N 1.877 122.310 120.570 -0.230 0.000 2.530 214 I HA -0.119 4.060 4.170 0.015 0.000 0.257 214 I C 2.225 178.032 176.117 -0.516 0.000 1.179 214 I CA 0.755 61.761 61.300 -0.490 0.000 1.440 214 I CB -0.120 37.471 38.000 -0.682 0.000 1.087 214 I HN 0.189 nan 8.210 nan 0.000 0.440 215 V N -1.442 118.306 119.914 -0.275 0.000 3.235 215 V HA 0.029 4.158 4.120 0.015 0.000 0.259 215 V C 1.867 177.842 176.094 -0.198 0.000 1.133 215 V CA 1.281 63.460 62.300 -0.201 0.000 1.128 215 V CB -0.684 31.192 31.823 0.090 0.000 0.757 215 V HN 0.337 nan 8.190 nan 0.000 0.469 216 N N 0.601 119.191 118.700 -0.183 0.000 2.290 216 N HA 0.004 4.753 4.740 0.015 0.000 0.179 216 N C 1.502 176.755 175.510 -0.427 0.000 1.016 216 N CA 1.705 54.664 53.050 -0.151 0.000 0.871 216 N CB -0.526 37.986 38.487 0.043 0.000 0.987 216 N HN 0.672 nan 8.380 nan 0.000 0.431 217 F N 1.989 121.353 119.950 -0.977 0.000 2.102 217 F HA -0.125 4.410 4.527 0.013 0.000 0.298 217 F C 1.947 177.284 175.800 -0.771 0.000 1.105 217 F CA 1.040 58.145 58.000 -1.491 0.000 1.239 217 F CB -0.510 37.594 39.000 -1.494 0.000 0.991 217 F HN -0.220 nan 8.300 nan 0.000 0.474 218 V N 0.917 120.303 119.914 -0.881 0.000 2.407 218 V HA -0.294 3.835 4.120 0.015 0.000 0.248 218 V C 2.479 178.303 176.094 -0.451 0.000 1.055 218 V CA 2.277 64.144 62.300 -0.722 0.000 1.049 218 V CB -0.811 30.661 31.823 -0.584 0.000 0.662 218 V HN 0.542 nan 8.190 nan 0.000 0.455 219 E N -0.455 119.537 120.200 -0.346 0.000 2.072 219 E HA -0.228 4.131 4.350 0.015 0.000 0.190 219 E C 2.257 178.724 176.600 -0.222 0.000 0.982 219 E CA 0.957 57.245 56.400 -0.187 0.000 0.803 219 E CB -0.043 29.588 29.700 -0.116 0.000 0.755 219 E HN 0.517 nan 8.360 nan 0.000 0.453 220 Q N 0.194 119.823 119.800 -0.284 0.000 2.224 220 Q HA -0.055 4.295 4.340 0.015 0.000 0.203 220 Q C 2.221 178.032 176.000 -0.314 0.000 0.970 220 Q CA 1.081 56.760 55.803 -0.207 0.000 0.865 220 Q CB 0.045 28.762 28.738 -0.035 0.000 0.922 220 Q HN 0.185 nan 8.270 nan 0.000 0.445 221 S N 0.768 116.108 115.700 -0.599 0.000 2.425 221 S HA -0.039 4.441 4.470 0.015 0.000 0.225 221 S C 1.801 176.051 174.600 -0.583 0.000 1.024 221 S CA 0.206 57.938 58.200 -0.781 0.000 0.951 221 S CB 0.004 62.280 63.200 -1.539 0.000 0.796 221 S HN 0.208 nan 8.310 nan 0.000 0.498 222 L N 1.895 122.918 121.223 -0.333 0.000 2.072 222 L HA 0.167 4.516 4.340 0.015 0.000 0.205 222 L C 1.802 178.571 176.870 -0.168 0.000 1.079 222 L CA 1.486 56.305 54.840 -0.035 0.000 0.752 222 L CB -0.455 41.675 42.059 0.119 0.000 0.906 222 L HN 0.249 nan 8.230 nan 0.000 0.436 223 I N -1.562 118.904 120.570 -0.174 0.000 2.361 223 I HA -0.254 3.925 4.170 0.015 0.000 0.251 223 I C 2.095 178.117 176.117 -0.159 0.000 1.133 223 I CA 0.861 62.064 61.300 -0.162 0.000 1.413 223 I CB -0.062 37.867 38.000 -0.119 0.000 1.073 223 I HN 0.102 nan 8.210 nan 0.000 0.424 224 V N -0.020 119.800 119.914 -0.158 0.000 2.599 224 V HA -0.194 3.935 4.120 0.015 0.000 0.245 224 V C 2.088 178.129 176.094 -0.088 0.000 1.046 224 V CA 1.625 63.854 62.300 -0.119 0.000 1.065 224 V CB -0.361 31.387 31.823 -0.125 0.000 0.703 224 V HN 0.380 nan 8.190 nan 0.000 0.464 225 D N 0.179 120.531 120.400 -0.079 0.000 2.117 225 D HA -0.174 4.475 4.640 0.015 0.000 0.197 225 D C 2.156 178.478 176.300 0.036 0.000 0.987 225 D CA 1.692 55.739 54.000 0.078 0.000 0.829 225 D CB -0.082 40.903 40.800 0.307 0.000 0.961 225 D HN 0.354 nan 8.370 nan 0.000 0.460 226 M N -0.024 119.397 119.600 -0.298 0.000 2.077 226 M HA -0.114 4.376 4.480 0.015 0.000 0.261 226 M C 0.871 177.092 176.300 -0.131 0.000 1.070 226 M CA 1.330 56.371 55.300 -0.432 0.000 1.125 226 M CB -0.260 31.973 32.600 -0.613 0.000 1.339 226 M HN -0.149 nan 8.290 nan 0.000 0.409 227 D N 0.887 121.216 120.400 -0.118 0.000 2.355 227 D HA 0.067 4.716 4.640 0.015 0.000 0.253 227 D C -0.185 176.099 176.300 -0.026 0.000 1.187 227 D CA 0.322 54.284 54.000 -0.063 0.000 0.900 227 D CB -0.154 40.606 40.800 -0.067 0.000 0.915 227 D HN 0.030 nan 8.370 nan 0.000 0.516 228 S N -0.229 115.472 115.700 0.001 0.000 2.549 228 S HA 0.125 4.604 4.470 0.015 0.000 0.297 228 S C 1.275 175.898 174.600 0.038 0.000 1.115 228 S CA -0.845 57.369 58.200 0.023 0.000 1.059 228 S CB 1.692 64.919 63.200 0.044 0.000 1.046 228 S HN 0.308 nan 8.310 nan 0.000 0.506 229 E N 1.816 122.033 120.200 0.028 0.000 2.333 229 E HA -0.059 4.300 4.350 0.015 0.000 0.198 229 E C -0.033 176.589 176.600 0.038 0.000 1.007 229 E CA 1.246 57.663 56.400 0.028 0.000 0.845 229 E CB 0.051 29.761 29.700 0.018 0.000 0.766 229 E HN 0.308 nan 8.360 nan 0.000 0.507 230 K N 1.426 121.856 120.400 0.049 0.000 2.920 230 K HA 0.302 4.631 4.320 0.015 0.000 0.175 230 K C -2.698 173.951 176.600 0.082 0.000 1.099 230 K CA -2.133 54.186 56.287 0.053 0.000 0.939 230 K CB 1.819 34.341 32.500 0.038 0.000 1.148 230 K HN 0.038 nan 8.250 nan 0.000 0.613 231 P HA -0.007 nan 4.420 nan 0.000 0.271 231 P C 0.523 177.877 177.300 0.090 0.000 1.233 231 P CA -0.078 63.152 63.100 0.217 0.000 0.789 231 P CB 0.873 32.819 31.700 0.409 0.000 0.951 232 S N -1.378 114.357 115.700 0.058 0.000 2.425 232 S HA 0.027 4.506 4.470 0.015 0.000 0.225 232 S C 0.641 175.084 174.600 -0.261 0.000 1.024 232 S CA 0.339 58.497 58.200 -0.071 0.000 0.951 232 S CB -0.586 62.605 63.200 -0.015 0.000 0.796 232 S HN 0.474 nan 8.310 nan 0.000 0.498 233 C N 2.871 121.780 119.300 -0.652 0.000 2.562 233 C HA 0.728 5.197 4.460 0.015 0.000 0.332 233 C C 0.525 175.135 174.990 -0.633 0.000 1.201 233 C CA -1.450 57.124 59.018 -0.740 0.000 1.803 233 C CB 1.064 28.218 27.740 -0.977 0.000 2.328 233 C HN 0.725 nan 8.230 nan 0.000 0.500 234 N N 0.875 119.392 118.700 -0.306 0.000 2.366 234 N HA 0.472 5.222 4.740 0.015 0.000 0.277 234 N C 0.901 176.379 175.510 -0.055 0.000 1.275 234 N CA 0.037 53.006 53.050 -0.134 0.000 0.964 234 N CB 0.282 38.716 38.487 -0.088 0.000 1.167 234 N HN 0.693 nan 8.380 nan 0.000 0.568 235 A N -1.173 121.600 122.820 -0.079 0.000 1.940 235 A HA -0.165 4.164 4.320 0.015 0.000 0.219 235 A C 1.692 179.272 177.584 -0.008 0.000 1.176 235 A CA 1.303 53.301 52.037 -0.064 0.000 0.631 235 A CB -1.290 17.554 19.000 -0.259 0.000 0.814 235 A HN 0.706 nan 8.150 nan 0.000 0.446 236 Y N 0.128 120.467 120.300 0.066 0.000 2.263 236 Y HA -0.053 4.505 4.550 0.014 0.000 0.292 236 Y C 2.369 178.313 175.900 0.074 0.000 1.130 236 Y CA 1.140 59.273 58.100 0.055 0.000 1.179 236 Y CB -0.557 37.907 38.460 0.006 0.000 0.998 236 Y HN 0.464 nan 8.280 nan 0.000 0.532 237 E N -1.258 119.042 120.200 0.166 0.000 2.216 237 E HA -0.113 4.246 4.350 0.015 0.000 0.192 237 E C 1.473 178.145 176.600 0.121 0.000 0.988 237 E CA 0.665 57.115 56.400 0.084 0.000 0.834 237 E CB -0.227 29.426 29.700 -0.078 0.000 0.772 237 E HN 0.300 nan 8.360 nan 0.000 0.479 238 F N 0.616 120.616 119.950 0.085 0.000 2.456 238 F HA 0.117 4.654 4.527 0.016 0.000 0.298 238 F C 2.218 178.070 175.800 0.087 0.000 1.104 238 F CA 0.718 58.758 58.000 0.067 0.000 1.435 238 F CB -0.447 38.578 39.000 0.041 0.000 1.078 238 F HN -0.003 nan 8.300 nan 0.000 0.546 239 G N -1.274 107.712 108.800 0.310 0.000 2.395 239 G HA2 -0.241 3.728 3.960 0.015 0.000 0.214 239 G HA3 -0.241 3.728 3.960 0.015 0.000 0.214 239 G C 1.758 176.813 174.900 0.259 0.000 1.177 239 G CA 0.225 45.472 45.100 0.245 0.000 0.794 239 G HN 0.355 nan 8.290 nan 0.000 0.532 240 F N 0.873 120.887 119.950 0.106 0.000 2.146 240 F HA -0.047 4.488 4.527 0.014 0.000 0.298 240 F C 2.710 178.541 175.800 0.052 0.000 1.096 240 F CA 0.756 58.792 58.000 0.060 0.000 1.275 240 F CB 0.139 39.153 39.000 0.024 0.000 1.008 240 F HN -0.017 nan 8.300 nan 0.000 0.480 241 V N 0.714 120.658 119.914 0.050 0.000 2.469 241 V HA -0.302 3.828 4.120 0.015 0.000 0.251 241 V C 2.176 178.304 176.094 0.056 0.000 1.064 241 V CA 1.872 64.135 62.300 -0.062 0.000 1.066 241 V CB -0.573 31.256 31.823 0.010 0.000 0.667 241 V HN 0.455 nan 8.190 nan 0.000 0.461 242 L N 0.599 121.881 121.223 0.098 0.000 2.217 242 L HA -0.075 4.274 4.340 0.015 0.000 0.211 242 L C 2.558 179.449 176.870 0.035 0.000 1.107 242 L CA 2.043 56.942 54.840 0.097 0.000 0.783 242 L CB -0.367 41.745 42.059 0.088 0.000 0.919 242 L HN 0.448 nan 8.230 nan 0.000 0.442 243 S N -1.215 114.461 115.700 -0.040 0.000 2.406 243 S HA -0.142 4.337 4.470 0.015 0.000 0.228 243 S C 1.950 176.466 174.600 -0.139 0.000 1.020 243 S CA 0.852 59.003 58.200 -0.082 0.000 0.965 243 S CB -0.441 62.710 63.200 -0.083 0.000 0.798 243 S HN 0.481 nan 8.310 nan 0.000 0.488 244 K N 0.482 120.754 120.400 -0.212 0.000 2.288 244 K HA 0.193 4.522 4.320 0.015 0.000 0.201 244 K C 1.816 178.471 176.600 0.093 0.000 1.048 244 K CA 0.839 57.057 56.287 -0.115 0.000 0.956 244 K CB -0.211 32.215 32.500 -0.124 0.000 0.746 244 K HN 0.332 nan 8.250 nan 0.000 0.461 245 L N 0.310 121.619 121.223 0.144 0.000 2.416 245 L HA 0.056 4.405 4.340 0.015 0.000 0.216 245 L C 1.460 178.366 176.870 0.060 0.000 1.098 245 L CA 0.707 55.639 54.840 0.152 0.000 0.840 245 L CB 0.155 42.335 42.059 0.201 0.000 0.981 245 L HN 0.015 nan 8.230 nan 0.000 0.462 246 I N 0.225 120.811 120.570 0.025 0.000 2.286 246 I HA -0.108 4.071 4.170 0.015 0.000 0.245 246 I C 2.660 178.762 176.117 -0.025 0.000 1.104 246 I CA 1.299 62.600 61.300 0.001 0.000 1.397 246 I CB -1.862 36.136 38.000 -0.003 0.000 1.072 246 I HN 0.313 nan 8.210 nan 0.000 0.417 247 A N 1.227 124.021 122.820 -0.044 0.000 1.908 247 A HA -0.172 4.157 4.320 0.015 0.000 0.218 247 A C 2.343 179.862 177.584 -0.108 0.000 1.181 247 A CA 1.474 53.457 52.037 -0.091 0.000 0.627 247 A CB -0.883 18.054 19.000 -0.105 0.000 0.818 247 A HN 0.388 nan 8.150 nan 0.000 0.445 248 I N -1.097 119.445 120.570 -0.047 0.000 2.567 248 I HA -0.202 3.977 4.170 0.015 0.000 0.257 248 I C 2.067 178.191 176.117 0.012 0.000 1.184 248 I CA 1.312 62.607 61.300 -0.008 0.000 1.451 248 I CB -0.154 37.906 38.000 0.099 0.000 1.089 248 I HN 0.260 nan 8.210 nan 0.000 0.441 249 K N -0.104 120.298 120.400 0.003 0.000 2.444 249 K HA 0.140 4.469 4.320 0.015 0.000 0.193 249 K C 1.851 178.426 176.600 -0.043 0.000 1.024 249 K CA 0.359 56.652 56.287 0.009 0.000 1.077 249 K CB 0.299 32.806 32.500 0.013 0.000 0.833 249 K HN 0.282 nan 8.250 nan 0.000 0.517 250 M N -0.420 119.120 119.600 -0.100 0.000 2.552 250 M HA 0.083 4.572 4.480 0.015 0.000 0.264 250 M C 1.701 177.867 176.300 -0.223 0.000 1.159 250 M CA 0.840 56.057 55.300 -0.138 0.000 1.176 250 M CB 0.202 32.709 32.600 -0.156 0.000 1.327 250 M HN 0.087 nan 8.290 nan 0.000 0.481 251 I N 0.170 120.549 120.570 -0.319 0.000 2.286 251 I HA -0.293 3.886 4.170 0.015 0.000 0.248 251 I C 2.612 178.478 176.117 -0.418 0.000 1.115 251 I CA 1.250 62.259 61.300 -0.485 0.000 1.392 251 I CB -0.386 37.203 38.000 -0.684 0.000 1.065 251 I HN 0.312 nan 8.210 nan 0.000 0.418 252 R N 0.524 120.866 120.500 -0.263 0.000 2.090 252 R HA -0.127 4.223 4.340 0.015 0.000 0.228 252 R C 2.124 178.439 176.300 0.025 0.000 1.110 252 R CA 1.734 57.849 56.100 0.024 0.000 0.973 252 R CB -0.246 30.189 30.300 0.224 0.000 0.869 252 R HN 0.168 nan 8.270 nan 0.000 0.440 253 T N 0.216 114.749 114.554 -0.035 0.000 2.788 253 T HA -0.068 4.291 4.350 0.015 0.000 0.268 253 T C 1.653 176.357 174.700 0.008 0.000 1.044 253 T CA 1.730 63.816 62.100 -0.024 0.000 1.139 253 T CB -0.047 68.801 68.868 -0.033 0.000 0.867 253 T HN 0.395 nan 8.240 nan 0.000 0.454 254 S N 1.104 116.808 115.700 0.005 0.000 2.496 254 S HA -0.023 4.456 4.470 0.015 0.000 0.224 254 S C 1.655 176.343 174.600 0.147 0.000 0.996 254 S CA 0.401 58.647 58.200 0.078 0.000 0.927 254 S CB -0.126 63.136 63.200 0.103 0.000 0.774 254 S HN 0.449 nan 8.310 nan 0.000 0.524 255 D N 2.269 122.750 120.400 0.134 0.000 2.103 255 D HA -0.053 4.596 4.640 0.015 0.000 0.199 255 D C 1.890 178.345 176.300 0.258 0.000 0.978 255 D CA 0.837 54.982 54.000 0.241 0.000 0.829 255 D CB -0.364 40.600 40.800 0.272 0.000 0.981 255 D HN 0.195 nan 8.370 nan 0.000 0.464 256 V N 0.861 120.875 119.914 0.167 0.000 2.295 256 V HA -0.217 3.912 4.120 0.015 0.000 0.246 256 V C 2.723 178.866 176.094 0.081 0.000 1.049 256 V CA 1.404 63.755 62.300 0.084 0.000 1.024 256 V CB -0.410 31.393 31.823 -0.034 0.000 0.648 256 V HN 0.251 nan 8.190 nan 0.000 0.447 257 I N -0.830 119.795 120.570 0.091 0.000 2.179 257 I HA -0.272 3.907 4.170 0.015 0.000 0.242 257 I C 2.325 178.511 176.117 0.116 0.000 1.088 257 I CA 1.980 63.331 61.300 0.086 0.000 1.357 257 I CB -0.460 37.592 38.000 0.088 0.000 1.051 257 I HN 0.349 nan 8.210 nan 0.000 0.409 258 F N 1.308 121.255 119.950 -0.005 0.000 2.126 258 F HA -0.267 4.269 4.527 0.015 0.000 0.299 258 F C 2.429 178.204 175.800 -0.043 0.000 1.096 258 F CA 1.649 59.617 58.000 -0.053 0.000 1.255 258 F CB -0.264 38.697 39.000 -0.066 0.000 0.997 258 F HN -0.038 nan 8.300 nan 0.000 0.479 259 M N 0.391 119.941 119.600 -0.082 0.000 2.279 259 M HA -0.178 4.311 4.480 0.015 0.000 0.264 259 M C 1.921 178.131 176.300 -0.151 0.000 1.062 259 M CA 1.477 56.677 55.300 -0.167 0.000 1.099 259 M CB -1.180 31.439 32.600 0.033 0.000 1.394 259 M HN 0.205 nan 8.290 nan 0.000 0.426 260 K N -0.398 119.951 120.400 -0.085 0.000 2.217 260 K HA -0.112 4.217 4.320 0.015 0.000 0.202 260 K C 1.970 178.511 176.600 -0.099 0.000 1.051 260 K CA 0.768 57.016 56.287 -0.065 0.000 0.952 260 K CB 0.092 32.577 32.500 -0.024 0.000 0.736 260 K HN 0.054 nan 8.250 nan 0.000 0.453 261 K N 0.968 121.279 120.400 -0.149 0.000 2.137 261 K HA 0.089 4.418 4.320 0.015 0.000 0.202 261 K C 1.735 178.187 176.600 -0.247 0.000 1.052 261 K CA 0.627 56.819 56.287 -0.158 0.000 0.961 261 K CB 0.022 32.451 32.500 -0.118 0.000 0.741 261 K HN 0.010 nan 8.250 nan 0.000 0.452 262 L N 0.877 121.854 121.223 -0.411 0.000 2.201 262 L HA -0.189 4.160 4.340 0.015 0.000 0.212 262 L C 2.022 178.756 176.870 -0.228 0.000 1.105 262 L CA 1.517 56.118 54.840 -0.399 0.000 0.775 262 L CB -0.403 41.335 42.059 -0.535 0.000 0.913 262 L HN 0.312 nan 8.230 nan 0.000 0.440 263 E N -0.223 119.877 120.200 -0.168 0.000 2.086 263 E HA -0.137 4.222 4.350 0.015 0.000 0.190 263 E C 2.086 178.640 176.600 -0.076 0.000 0.975 263 E CA 1.204 57.544 56.400 -0.100 0.000 0.813 263 E CB -0.449 29.210 29.700 -0.068 0.000 0.768 263 E HN 0.329 nan 8.360 nan 0.000 0.457 264 S N 0.342 115.997 115.700 -0.075 0.000 2.368 264 S HA -0.099 4.380 4.470 0.015 0.000 0.224 264 S C 2.099 176.669 174.600 -0.050 0.000 1.029 264 S CA 1.152 59.324 58.200 -0.048 0.000 0.988 264 S CB -0.647 62.531 63.200 -0.037 0.000 0.838 264 S HN 0.227 nan 8.310 nan 0.000 0.462 265 S N 1.813 117.463 115.700 -0.084 0.000 2.489 265 S HA 0.117 4.596 4.470 0.015 0.000 0.228 265 S C 0.796 175.314 174.600 -0.136 0.000 0.995 265 S CA 0.621 58.761 58.200 -0.099 0.000 0.934 265 S CB -0.478 62.642 63.200 -0.132 0.000 0.771 265 S HN 1.159 nan 8.310 nan 0.000 0.522 266 S N 0.523 116.148 115.700 -0.125 0.000 3.484 266 S HA -0.170 4.309 4.470 0.015 0.000 0.384 266 S C 0.454 174.944 174.600 -0.185 0.000 0.932 266 S CA 0.482 58.625 58.200 -0.096 0.000 1.293 266 S CB -2.335 60.861 63.200 -0.006 0.000 0.919 266 S HN 0.364 nan 8.310 nan 0.000 0.540 267 L N -0.313 120.724 121.223 -0.309 0.000 2.253 267 L HA 0.197 4.546 4.340 0.015 0.000 0.205 267 L C 2.177 178.973 176.870 -0.123 0.000 1.078 267 L CA 0.965 55.535 54.840 -0.450 0.000 0.805 267 L CB -0.461 41.356 42.059 -0.402 0.000 0.963 267 L HN 0.626 nan 8.230 nan 0.000 0.459 268 L N -2.177 118.987 121.223 -0.099 0.000 2.478 268 L HA 0.064 4.413 4.340 0.015 0.000 0.223 268 L C 2.135 178.994 176.870 -0.017 0.000 1.140 268 L CA 1.057 55.868 54.840 -0.049 0.000 0.842 268 L CB -1.514 40.502 42.059 -0.072 0.000 0.953 268 L HN 0.051 nan 8.230 nan 0.000 0.452 269 K N 1.691 122.089 120.400 -0.005 0.000 2.074 269 K HA -0.268 4.061 4.320 0.015 0.000 0.209 269 K C 1.652 178.271 176.600 0.032 0.000 1.048 269 K CA 2.249 58.546 56.287 0.018 0.000 0.926 269 K CB -0.214 32.306 32.500 0.034 0.000 0.713 269 K HN 0.749 nan 8.250 nan 0.000 0.444 270 D N -2.407 118.030 120.400 0.062 0.000 2.117 270 D HA -0.088 4.561 4.640 0.015 0.000 0.197 270 D C 1.342 177.653 176.300 0.019 0.000 0.987 270 D CA 1.880 55.905 54.000 0.041 0.000 0.829 270 D CB -0.169 40.659 40.800 0.048 0.000 0.961 270 D HN 0.377 nan 8.370 nan 0.000 0.460 271 G N -1.461 107.349 108.800 0.016 0.000 2.367 271 G HA2 -0.250 3.720 3.960 0.015 0.000 0.181 271 G HA3 -0.250 3.720 3.960 0.015 0.000 0.181 271 G C 1.332 176.233 174.900 0.000 0.000 1.000 271 G CA 0.365 45.466 45.100 0.001 0.000 0.693 271 G HN 0.256 nan 8.290 nan 0.000 0.480 272 S N 0.062 115.770 115.700 0.013 0.000 2.348 272 S HA 0.102 4.581 4.470 0.015 0.000 0.221 272 S C 0.973 175.577 174.600 0.006 0.000 1.033 272 S CA 1.303 59.511 58.200 0.013 0.000 1.010 272 S CB -0.167 63.049 63.200 0.027 0.000 0.891 272 S HN 0.462 nan 8.310 nan 0.000 0.442 273 L N 0.955 122.182 121.223 0.007 0.000 2.325 273 L HA 0.489 4.838 4.340 0.015 0.000 0.279 273 L C 0.242 177.095 176.870 -0.029 0.000 1.054 273 L CA -0.135 54.705 54.840 -0.001 0.000 0.804 273 L CB 1.257 43.323 42.059 0.011 0.000 1.200 273 L HN -0.065 nan 8.230 nan 0.000 0.436 274 S N 1.029 116.704 115.700 -0.041 0.000 2.554 274 S HA 0.581 5.060 4.470 0.015 0.000 0.278 274 S C 1.144 175.675 174.600 -0.116 0.000 1.242 274 S CA -0.067 58.075 58.200 -0.097 0.000 1.051 274 S CB 1.360 64.497 63.200 -0.104 0.000 0.986 274 S HN 0.756 nan 8.310 nan 0.000 0.502 275 A N 3.542 126.236 122.820 -0.210 0.000 2.015 275 A HA 0.000 4.329 4.320 0.015 0.000 0.219 275 A C 1.934 179.391 177.584 -0.213 0.000 1.163 275 A CA 1.535 53.464 52.037 -0.180 0.000 0.646 275 A CB -0.705 18.190 19.000 -0.175 0.000 0.806 275 A HN 0.977 nan 8.150 nan 0.000 0.448 276 E N 0.321 120.224 120.200 -0.495 0.000 2.028 276 E HA -0.280 4.079 4.350 0.015 0.000 0.191 276 E C 2.213 178.811 176.600 -0.004 0.000 0.988 276 E CA 1.520 57.733 56.400 -0.312 0.000 0.799 276 E CB -0.212 29.275 29.700 -0.356 0.000 0.755 276 E HN 0.869 nan 8.360 nan 0.000 0.447 277 Q N -0.213 119.581 119.800 -0.010 0.000 2.291 277 Q HA -0.138 4.211 4.340 0.015 0.000 0.205 277 Q C 1.998 178.074 176.000 0.127 0.000 0.970 277 Q CA 0.726 56.570 55.803 0.067 0.000 0.876 277 Q CB -0.057 28.713 28.738 0.055 0.000 0.935 277 Q HN 0.215 nan 8.270 nan 0.000 0.455 278 L N 0.784 122.100 121.223 0.154 0.000 2.109 278 L HA -0.033 4.316 4.340 0.015 0.000 0.207 278 L C 2.117 179.209 176.870 0.371 0.000 1.086 278 L CA 1.316 56.335 54.840 0.298 0.000 0.760 278 L CB -0.874 41.351 42.059 0.275 0.000 0.910 278 L HN 0.339 nan 8.230 nan 0.000 0.437 279 L N -1.369 120.054 121.223 0.333 0.000 2.005 279 L HA -0.211 4.138 4.340 0.015 0.000 0.207 279 L C 2.463 179.342 176.870 0.015 0.000 1.072 279 L CA 1.159 56.148 54.840 0.249 0.000 0.744 279 L CB -0.136 42.153 42.059 0.382 0.000 0.895 279 L HN 0.201 nan 8.230 nan 0.000 0.433 280 L N -0.513 120.713 121.223 0.004 0.000 2.089 280 L HA -0.303 4.046 4.340 0.015 0.000 0.213 280 L C 2.473 179.087 176.870 -0.427 0.000 1.079 280 L CA 1.971 56.663 54.840 -0.246 0.000 0.758 280 L CB -0.787 41.240 42.059 -0.053 0.000 0.891 280 L HN 0.313 nan 8.230 nan 0.000 0.433 281 T N -0.280 114.256 114.554 -0.030 0.000 2.746 281 T HA -0.201 4.159 4.350 0.015 0.000 0.267 281 T C 1.772 176.442 174.700 -0.050 0.000 1.039 281 T CA 1.378 63.532 62.100 0.089 0.000 1.142 281 T CB -0.226 68.728 68.868 0.144 0.000 0.866 281 T HN 0.147 nan 8.240 nan 0.000 0.444 282 L N 0.814 121.961 121.223 -0.127 0.000 2.056 282 L HA 0.109 4.459 4.340 0.015 0.000 0.207 282 L C 2.105 178.652 176.870 -0.538 0.000 1.078 282 L CA 1.459 56.087 54.840 -0.354 0.000 0.749 282 L CB -0.628 41.014 42.059 -0.695 0.000 0.901 282 L HN 0.235 nan 8.230 nan 0.000 0.433 283 L N -1.733 119.265 121.223 -0.376 0.000 2.083 283 L HA -0.249 4.100 4.340 0.015 0.000 0.209 283 L C 2.375 179.159 176.870 -0.143 0.000 1.083 283 L CA 1.161 55.872 54.840 -0.216 0.000 0.752 283 L CB -0.757 41.147 42.059 -0.259 0.000 0.899 283 L HN 0.269 nan 8.230 nan 0.000 0.433 284 Y N -0.541 119.746 120.300 -0.023 0.000 2.421 284 Y HA -0.119 4.440 4.550 0.014 0.000 0.292 284 Y C 2.303 178.217 175.900 0.023 0.000 1.136 284 Y CA 0.511 58.638 58.100 0.044 0.000 1.255 284 Y CB -0.647 37.873 38.460 0.101 0.000 0.991 284 Y HN 0.125 nan 8.280 nan 0.000 0.552 285 I N -1.796 118.792 120.570 0.030 0.000 2.617 285 I HA -0.224 3.955 4.170 0.015 0.000 0.256 285 I C 1.572 177.731 176.117 0.071 0.000 1.167 285 I CA 0.714 62.017 61.300 0.005 0.000 1.469 285 I CB -0.282 37.635 38.000 -0.139 0.000 1.098 285 I HN 0.025 nan 8.210 nan 0.000 0.436 286 F N 1.019 120.916 119.950 -0.089 0.000 2.234 286 F HA -0.098 4.438 4.527 0.015 0.000 0.296 286 F C 2.568 178.245 175.800 -0.205 0.000 1.089 286 F CA 1.051 58.840 58.000 -0.353 0.000 1.343 286 F CB -0.771 37.934 39.000 -0.492 0.000 1.040 286 F HN 0.079 nan 8.300 nan 0.000 0.498 287 Q N -1.297 118.480 119.800 -0.038 0.000 2.033 287 Q HA -0.086 4.263 4.340 0.015 0.000 0.196 287 Q C -0.280 175.411 176.000 -0.514 0.000 0.970 287 Q CA 1.264 56.830 55.803 -0.396 0.000 0.828 287 Q CB -0.151 28.188 28.738 -0.665 0.000 0.895 287 Q HN 0.383 nan 8.270 nan 0.000 0.440 288 Y N -0.737 119.653 120.300 0.150 0.000 2.749 288 Y HA 0.284 4.843 4.550 0.014 0.000 0.343 288 Y C -2.032 173.937 175.900 0.116 0.000 1.015 288 Y CA -2.314 55.854 58.100 0.113 0.000 1.270 288 Y CB 1.215 39.717 38.460 0.069 0.000 1.097 288 Y HN 0.088 nan 8.280 nan 0.000 0.571 289 P HA -0.098 nan 4.420 nan 0.000 0.223 289 P C 1.273 178.641 177.300 0.114 0.000 1.151 289 P CA 1.261 64.473 63.100 0.187 0.000 0.787 289 P CB 0.464 32.275 31.700 0.184 0.000 0.788 290 S N 0.142 115.914 115.700 0.119 0.000 2.383 290 S HA -0.130 4.349 4.470 0.015 0.000 0.227 290 S C 1.232 175.864 174.600 0.053 0.000 1.026 290 S CA 1.274 59.517 58.200 0.071 0.000 0.981 290 S CB -0.750 62.493 63.200 0.072 0.000 0.818 290 S HN 0.325 nan 8.310 nan 0.000 0.472 291 E N 1.248 121.494 120.200 0.077 0.000 2.368 291 E HA 0.258 4.617 4.350 0.015 0.000 0.188 291 E C 1.392 178.016 176.600 0.039 0.000 1.061 291 E CA -0.155 56.268 56.400 0.039 0.000 0.933 291 E CB -0.000 29.706 29.700 0.010 0.000 1.091 291 E HN 0.212 nan 8.360 nan 0.000 0.458 292 S N 0.977 116.702 115.700 0.042 0.000 2.365 292 S HA -0.304 4.175 4.470 0.015 0.000 0.225 292 S C 1.913 176.509 174.600 -0.006 0.000 1.039 292 S CA 1.530 59.737 58.200 0.013 0.000 1.033 292 S CB -0.127 63.071 63.200 -0.004 0.000 0.887 292 S HN 0.443 nan 8.310 nan 0.000 0.447 293 E N 0.562 120.758 120.200 -0.007 0.000 2.110 293 E HA -0.253 4.106 4.350 0.015 0.000 0.193 293 E C 2.193 178.806 176.600 0.021 0.000 0.988 293 E CA 1.245 57.650 56.400 0.008 0.000 0.804 293 E CB -0.082 29.611 29.700 -0.012 0.000 0.745 293 E HN 0.446 nan 8.360 nan 0.000 0.458 294 Q N 0.650 120.453 119.800 0.005 0.000 2.230 294 Q HA -0.071 4.278 4.340 0.015 0.000 0.202 294 Q C 1.786 177.781 176.000 -0.007 0.000 0.963 294 Q CA 1.185 56.985 55.803 -0.005 0.000 0.866 294 Q CB -0.155 28.570 28.738 -0.021 0.000 0.931 294 Q HN 0.397 nan 8.270 nan 0.000 0.452 295 I N -0.296 120.275 120.570 0.001 0.000 2.163 295 I HA -0.199 3.980 4.170 0.015 0.000 0.240 295 I C 0.990 177.108 176.117 0.000 0.000 1.081 295 I CA 0.665 61.971 61.300 0.011 0.000 1.353 295 I CB -0.046 37.983 38.000 0.049 0.000 1.054 295 I HN 0.163 nan 8.210 nan 0.000 0.407 296 L N 1.033 122.241 121.223 -0.026 0.000 2.762 296 L HA -0.050 4.299 4.340 0.015 0.000 0.250 296 L C 2.150 179.017 176.870 -0.006 0.000 1.160 296 L CA 0.959 55.770 54.840 -0.048 0.000 0.951 296 L CB -1.205 40.819 42.059 -0.058 0.000 1.148 296 L HN 0.375 nan 8.230 nan 0.000 0.424 297 T N -6.353 108.204 114.554 0.006 0.000 2.809 297 T HA -0.100 4.259 4.350 0.015 0.000 0.260 297 T C 2.041 176.744 174.700 0.005 0.000 1.039 297 T CA 1.192 63.297 62.100 0.008 0.000 1.141 297 T CB -0.315 68.556 68.868 0.005 0.000 0.869 297 T HN 0.216 nan 8.240 nan 0.000 0.437 298 S N 1.173 116.880 115.700 0.011 0.000 2.419 298 S HA -0.015 4.465 4.470 0.015 0.000 0.233 298 S C 2.157 176.770 174.600 0.021 0.000 1.016 298 S CA 0.867 59.077 58.200 0.017 0.000 0.974 298 S CB -0.523 62.694 63.200 0.029 0.000 0.786 298 S HN 0.403 nan 8.310 nan 0.000 0.492 299 V N 1.885 121.811 119.914 0.020 0.000 2.346 299 V HA -0.078 4.051 4.120 0.015 0.000 0.244 299 V C 2.177 178.270 176.094 -0.003 0.000 1.037 299 V CA 0.989 63.304 62.300 0.024 0.000 1.029 299 V CB -0.536 31.310 31.823 0.038 0.000 0.663 299 V HN 0.405 nan 8.190 nan 0.000 0.454 300 I N 0.488 121.042 120.570 -0.027 0.000 2.208 300 I HA -0.176 4.003 4.170 0.015 0.000 0.245 300 I C 2.648 178.755 176.117 -0.017 0.000 1.097 300 I CA 1.524 62.798 61.300 -0.043 0.000 1.363 300 I CB -1.174 36.800 38.000 -0.044 0.000 1.051 300 I HN 0.409 nan 8.210 nan 0.000 0.413 301 E N 0.665 120.862 120.200 -0.005 0.000 2.085 301 E HA -0.144 4.215 4.350 0.015 0.000 0.194 301 E C 2.283 178.885 176.600 0.003 0.000 0.994 301 E CA 1.175 57.575 56.400 -0.000 0.000 0.801 301 E CB -0.468 29.234 29.700 0.003 0.000 0.743 301 E HN 0.402 nan 8.360 nan 0.000 0.453 302 V N 0.629 120.548 119.914 0.008 0.000 3.235 302 V HA -0.007 4.122 4.120 0.015 0.000 0.259 302 V C 2.370 178.478 176.094 0.024 0.000 1.133 302 V CA 1.150 63.458 62.300 0.015 0.000 1.128 302 V CB -0.001 31.833 31.823 0.019 0.000 0.757 302 V HN 0.172 nan 8.190 nan 0.000 0.469 303 S N 0.350 116.062 115.700 0.019 0.000 2.371 303 S HA -0.094 4.385 4.470 0.015 0.000 0.221 303 S C 2.200 176.819 174.600 0.032 0.000 1.036 303 S CA 0.949 59.170 58.200 0.033 0.000 0.965 303 S CB -0.116 63.083 63.200 -0.002 0.000 0.845 303 S HN 0.518 nan 8.310 nan 0.000 0.475 304 R N 1.069 121.571 120.500 0.003 0.000 2.113 304 R HA -0.100 4.249 4.340 0.015 0.000 0.244 304 R C 2.472 178.768 176.300 -0.007 0.000 1.142 304 R CA 1.521 57.618 56.100 -0.005 0.000 0.953 304 R CB -0.766 29.528 30.300 -0.010 0.000 0.860 304 R HN 0.493 nan 8.270 nan 0.000 0.438 305 A N -0.649 122.168 122.820 -0.004 0.000 2.245 305 A HA -0.173 4.157 4.320 0.015 0.000 0.217 305 A C 1.931 179.497 177.584 -0.029 0.000 1.171 305 A CA 2.001 54.031 52.037 -0.013 0.000 0.688 305 A CB -0.167 18.830 19.000 -0.006 0.000 0.781 305 A HN 0.354 nan 8.150 nan 0.000 0.479 306 S N -3.297 112.383 115.700 -0.034 0.000 3.640 306 S HA 0.202 4.682 4.470 0.015 0.000 0.246 306 S C 0.592 175.060 174.600 -0.220 0.000 1.133 306 S CA -0.379 57.754 58.200 -0.112 0.000 0.882 306 S CB 0.094 63.248 63.200 -0.077 0.000 1.015 306 S HN 0.620 nan 8.310 nan 0.000 0.469 307 H N 0.880 119.931 119.070 -0.031 0.000 2.585 307 H HA 0.566 5.131 4.556 0.015 0.000 0.338 307 H C -0.051 175.247 175.328 -0.050 0.000 1.295 307 H CA -0.345 55.680 56.048 -0.038 0.000 1.356 307 H CB 1.151 30.891 29.762 -0.037 0.000 1.736 307 H HN 0.299 nan 8.280 nan 0.000 0.629 308 E N -0.211 120.049 120.200 0.101 0.000 3.655 308 E HA 0.038 4.397 4.350 0.015 0.000 0.280 308 E C -0.060 176.514 176.600 -0.043 0.000 1.425 308 E CA 0.146 56.547 56.400 0.002 0.000 1.341 308 E CB 0.381 30.066 29.700 -0.025 0.000 1.349 308 E HN 0.524 nan 8.360 nan 0.000 0.775 309 D N -1.902 118.449 120.400 -0.082 0.000 2.457 309 D HA 0.037 4.686 4.640 0.015 0.000 0.254 309 D C 1.035 177.275 176.300 -0.100 0.000 1.097 309 D CA 0.642 54.550 54.000 -0.153 0.000 0.870 309 D CB 0.186 40.936 40.800 -0.084 0.000 1.253 309 D HN 0.243 nan 8.370 nan 0.000 0.500 310 S N -0.392 115.264 115.700 -0.072 0.000 2.603 310 S HA 0.041 4.520 4.470 0.015 0.000 0.220 310 S C 1.601 176.204 174.600 0.005 0.000 0.967 310 S CA 0.164 58.333 58.200 -0.051 0.000 0.920 310 S CB 0.086 62.981 63.200 -0.508 0.000 0.773 310 S HN -0.011 nan 8.310 nan 0.000 0.529 311 V N 0.621 120.522 119.914 -0.022 0.000 2.581 311 V HA 0.067 4.196 4.120 0.015 0.000 0.240 311 V C 2.425 178.528 176.094 0.016 0.000 1.054 311 V CA 1.076 63.376 62.300 0.000 0.000 1.076 311 V CB -0.193 31.623 31.823 -0.010 0.000 0.748 311 V HN 0.480 nan 8.190 nan 0.000 0.474 312 V N -0.721 119.170 119.914 -0.038 0.000 2.515 312 V HA -0.231 3.899 4.120 0.015 0.000 0.250 312 V C 2.274 178.476 176.094 0.181 0.000 1.058 312 V CA 2.084 64.393 62.300 0.015 0.000 1.064 312 V CB -0.427 31.329 31.823 -0.111 0.000 0.675 312 V HN 0.583 nan 8.190 nan 0.000 0.461 313 Y N -0.223 120.179 120.300 0.170 0.000 2.286 313 Y HA 0.008 4.567 4.550 0.015 0.000 0.293 313 Y C 2.702 178.720 175.900 0.196 0.000 1.124 313 Y CA 1.199 59.403 58.100 0.172 0.000 1.178 313 Y CB -0.652 37.873 38.460 0.109 0.000 1.010 313 Y HN 0.251 nan 8.280 nan 0.000 0.536 314 Q N -0.374 119.612 119.800 0.310 0.000 2.224 314 Q HA -0.102 4.247 4.340 0.015 0.000 0.203 314 Q C 2.039 178.152 176.000 0.187 0.000 0.970 314 Q CA 1.491 57.431 55.803 0.230 0.000 0.865 314 Q CB -0.406 28.447 28.738 0.191 0.000 0.922 314 Q HN 0.430 nan 8.270 nan 0.000 0.445 315 T N -0.089 114.571 114.554 0.177 0.000 2.777 315 T HA -0.128 4.231 4.350 0.015 0.000 0.266 315 T C 1.486 176.266 174.700 0.134 0.000 1.040 315 T CA 1.175 63.333 62.100 0.096 0.000 1.141 315 T CB -0.288 68.584 68.868 0.007 0.000 0.868 315 T HN 0.309 nan 8.240 nan 0.000 0.444 316 Y N 0.535 120.966 120.300 0.218 0.000 2.263 316 Y HA 0.093 4.652 4.550 0.015 0.000 0.292 316 Y C 2.124 178.096 175.900 0.119 0.000 1.130 316 Y CA 0.349 58.548 58.100 0.165 0.000 1.179 316 Y CB -0.345 38.187 38.460 0.120 0.000 0.998 316 Y HN 0.100 nan 8.280 nan 0.000 0.532 317 L N -0.016 121.373 121.223 0.277 0.000 2.005 317 L HA -0.180 4.170 4.340 0.015 0.000 0.207 317 L C 2.442 179.394 176.870 0.136 0.000 1.072 317 L CA 2.319 57.267 54.840 0.179 0.000 0.744 317 L CB -1.142 41.011 42.059 0.156 0.000 0.895 317 L HN 0.199 nan 8.230 nan 0.000 0.433 318 S N -1.947 113.830 115.700 0.128 0.000 2.442 318 S HA -0.124 4.355 4.470 0.015 0.000 0.236 318 S C 1.958 176.616 174.600 0.097 0.000 1.007 318 S CA 1.187 59.446 58.200 0.098 0.000 0.965 318 S CB -0.777 62.474 63.200 0.085 0.000 0.773 318 S HN 0.491 nan 8.310 nan 0.000 0.504 319 S N 1.037 116.809 115.700 0.121 0.000 2.387 319 S HA 0.058 4.537 4.470 0.015 0.000 0.226 319 S C 1.876 176.552 174.600 0.126 0.000 1.026 319 S CA 0.946 59.226 58.200 0.132 0.000 0.972 319 S CB -0.362 62.950 63.200 0.187 0.000 0.814 319 S HN 0.428 nan 8.310 nan 0.000 0.477 320 V N 2.553 122.549 119.914 0.136 0.000 2.379 320 V HA -0.152 3.978 4.120 0.015 0.000 0.245 320 V C 1.704 177.854 176.094 0.093 0.000 1.044 320 V CA 1.644 64.046 62.300 0.170 0.000 1.036 320 V CB -0.862 31.081 31.823 0.201 0.000 0.664 320 V HN 0.483 nan 8.190 nan 0.000 0.453 321 N N 0.761 119.499 118.700 0.063 0.000 2.188 321 N HA -0.165 4.584 4.740 0.015 0.000 0.184 321 N C 1.384 176.896 175.510 0.004 0.000 1.018 321 N CA 1.315 54.381 53.050 0.025 0.000 0.858 321 N CB -0.075 38.442 38.487 0.049 0.000 0.989 321 N HN 0.706 nan 8.380 nan 0.000 0.426 322 E N 0.055 120.274 120.200 0.032 0.000 2.394 322 E HA 0.224 4.583 4.350 0.015 0.000 0.191 322 E C -0.505 176.110 176.600 0.024 0.000 1.044 322 E CA -0.174 56.248 56.400 0.036 0.000 0.939 322 E CB 0.476 30.205 29.700 0.049 0.000 1.089 322 E HN -0.014 nan 8.360 nan 0.000 0.456 323 S N 1.702 117.397 115.700 -0.008 0.000 2.664 323 S HA 0.447 4.926 4.470 0.015 0.000 0.304 323 S C -2.502 172.047 174.600 -0.085 0.000 1.099 323 S CA -1.423 56.777 58.200 -0.002 0.000 1.003 323 S CB 1.435 64.683 63.200 0.081 0.000 1.092 323 S HN 0.059 nan 8.310 nan 0.000 0.525 324 P HA 0.108 nan 4.420 nan 0.000 0.264 324 P C 0.535 177.816 177.300 -0.031 0.000 1.193 324 P CA 0.216 63.309 63.100 -0.012 0.000 0.763 324 P CB 0.209 31.881 31.700 -0.048 0.000 0.810 325 H N 1.534 120.633 119.070 0.049 0.000 2.357 325 H HA -0.088 4.477 4.556 0.015 0.000 0.301 325 H C 0.649 176.038 175.328 0.102 0.000 1.082 325 H CA 1.244 57.355 56.048 0.104 0.000 1.342 325 H CB -0.028 29.776 29.762 0.071 0.000 1.389 325 H HN 0.484 nan 8.280 nan 0.000 0.511 326 D N 0.929 121.414 120.400 0.141 0.000 2.392 326 D HA -0.047 4.602 4.640 0.015 0.000 0.228 326 D C 1.982 178.252 176.300 -0.051 0.000 1.003 326 D CA 0.188 54.222 54.000 0.057 0.000 0.917 326 D CB -0.191 40.625 40.800 0.026 0.000 0.890 326 D HN 0.451 nan 8.370 nan 0.000 0.532 327 I N -0.131 120.333 120.570 -0.176 0.000 2.286 327 I HA -0.215 3.964 4.170 0.015 0.000 0.248 327 I C 0.857 176.679 176.117 -0.491 0.000 1.115 327 I CA 0.602 61.595 61.300 -0.511 0.000 1.392 327 I CB -0.176 37.211 38.000 -1.022 0.000 1.065 327 I HN -0.147 nan 8.210 nan 0.000 0.418 328 F N 0.945 120.797 119.950 -0.164 0.000 2.406 328 F HA 0.124 4.661 4.527 0.016 0.000 0.327 328 F C 1.673 177.451 175.800 -0.037 0.000 1.153 328 F CA -0.161 57.810 58.000 -0.049 0.000 1.218 328 F CB 0.349 39.368 39.000 0.032 0.000 1.215 328 F HN -0.277 nan 8.300 nan 0.000 0.570 329 K N 0.122 120.632 120.400 0.184 0.000 2.211 329 K HA -0.100 4.229 4.320 0.015 0.000 0.204 329 K C 0.448 177.106 176.600 0.098 0.000 1.047 329 K CA 1.454 57.800 56.287 0.098 0.000 0.935 329 K CB -0.076 32.473 32.500 0.081 0.000 0.728 329 K HN 0.719 nan 8.250 nan 0.000 0.452 330 S N -1.933 113.845 115.700 0.129 0.000 2.873 330 S HA 0.246 4.725 4.470 0.015 0.000 0.303 330 S C 0.202 174.854 174.600 0.087 0.000 1.222 330 S CA -1.017 57.235 58.200 0.087 0.000 0.923 330 S CB 1.148 64.380 63.200 0.054 0.000 1.286 330 S HN -0.109 nan 8.310 nan 0.000 0.571 331 E N 0.356 120.584 120.200 0.047 0.000 2.340 331 E HA 0.262 4.621 4.350 0.015 0.000 0.198 331 E C 1.302 177.890 176.600 -0.020 0.000 0.961 331 E CA 0.395 56.813 56.400 0.029 0.000 0.905 331 E CB 0.365 30.084 29.700 0.032 0.000 0.884 331 E HN 0.501 nan 8.360 nan 0.000 0.491 332 S N 0.576 116.268 115.700 -0.014 0.000 2.503 332 S HA 0.023 4.502 4.470 0.015 0.000 0.217 332 S C 1.453 176.029 174.600 -0.041 0.000 0.999 332 S CA 0.053 58.236 58.200 -0.028 0.000 0.914 332 S CB 0.371 63.565 63.200 -0.010 0.000 0.782 332 S HN 0.122 nan 8.310 nan 0.000 0.520 333 E N 1.331 121.516 120.200 -0.026 0.000 2.442 333 E HA 0.070 4.430 4.350 0.015 0.000 0.195 333 E C 1.918 178.443 176.600 -0.125 0.000 1.030 333 E CA 0.101 56.496 56.400 -0.009 0.000 0.869 333 E CB 0.122 29.862 29.700 0.067 0.000 0.857 333 E HN 0.389 nan 8.360 nan 0.000 0.505 334 R N 0.523 120.860 120.500 -0.271 0.000 2.127 334 R HA -0.023 4.326 4.340 0.015 0.000 0.217 334 R C 1.651 177.642 176.300 -0.516 0.000 1.074 334 R CA 0.637 56.264 56.100 -0.789 0.000 0.991 334 R CB 0.236 30.208 30.300 -0.547 0.000 0.895 334 R HN -0.089 nan 8.270 nan 0.000 0.450 335 E N 0.969 121.023 120.200 -0.243 0.000 2.106 335 E HA -0.148 4.211 4.350 0.015 0.000 0.192 335 E C 1.941 178.466 176.600 -0.125 0.000 0.984 335 E CA 1.022 57.333 56.400 -0.149 0.000 0.806 335 E CB -0.086 29.565 29.700 -0.081 0.000 0.750 335 E HN 0.476 nan 8.360 nan 0.000 0.458 336 I N 0.866 121.369 120.570 -0.111 0.000 2.567 336 I HA -0.232 3.947 4.170 0.015 0.000 0.257 336 I C 2.265 178.343 176.117 -0.064 0.000 1.184 336 I CA 0.961 62.224 61.300 -0.062 0.000 1.451 336 I CB -0.205 37.782 38.000 -0.022 0.000 1.089 336 I HN -0.011 nan 8.210 nan 0.000 0.441 337 A N 0.797 123.544 122.820 -0.122 0.000 1.901 337 A HA 0.084 4.414 4.320 0.015 0.000 0.210 337 A C 2.206 179.747 177.584 -0.073 0.000 1.208 337 A CA 0.468 52.459 52.037 -0.076 0.000 0.644 337 A CB -0.419 18.545 19.000 -0.061 0.000 0.863 337 A HN 0.275 nan 8.150 nan 0.000 0.454 338 I N 0.650 121.149 120.570 -0.118 0.000 2.286 338 I HA -0.234 3.946 4.170 0.015 0.000 0.248 338 I C 1.834 177.922 176.117 -0.049 0.000 1.115 338 I CA 1.068 62.330 61.300 -0.064 0.000 1.392 338 I CB -0.441 37.516 38.000 -0.071 0.000 1.065 338 I HN 0.268 nan 8.210 nan 0.000 0.418 339 N N 1.062 119.726 118.700 -0.060 0.000 2.216 339 N HA -0.045 4.705 4.740 0.015 0.000 0.183 339 N C 1.907 177.381 175.510 -0.060 0.000 1.017 339 N CA 1.225 54.245 53.050 -0.051 0.000 0.861 339 N CB -0.151 38.308 38.487 -0.047 0.000 0.986 339 N HN 0.365 nan 8.380 nan 0.000 0.428 340 I N 0.502 121.032 120.570 -0.066 0.000 2.439 340 I HA -0.128 4.052 4.170 0.015 0.000 0.251 340 I C 1.874 177.905 176.117 -0.144 0.000 1.139 340 I CA 0.627 61.874 61.300 -0.089 0.000 1.438 340 I CB 0.028 37.987 38.000 -0.068 0.000 1.085 340 I HN 0.059 nan 8.210 nan 0.000 0.427 341 L N -0.093 121.065 121.223 -0.108 0.000 2.240 341 L HA -0.101 4.248 4.340 0.015 0.000 0.211 341 L C 2.587 179.398 176.870 -0.099 0.000 1.106 341 L CA 0.727 55.494 54.840 -0.121 0.000 0.793 341 L CB -0.234 41.827 42.059 0.003 0.000 0.927 341 L HN 0.124 nan 8.230 nan 0.000 0.446 342 R N 0.149 120.613 120.500 -0.060 0.000 2.093 342 R HA -0.160 4.189 4.340 0.015 0.000 0.224 342 R C 2.225 178.493 176.300 -0.052 0.000 1.101 342 R CA 1.156 57.236 56.100 -0.033 0.000 0.979 342 R CB 0.022 30.307 30.300 -0.025 0.000 0.877 342 R HN 0.323 nan 8.270 nan 0.000 0.441 343 E N -0.296 119.855 120.200 -0.081 0.000 2.152 343 E HA -0.160 4.200 4.350 0.015 0.000 0.192 343 E C 1.254 177.783 176.600 -0.118 0.000 0.983 343 E CA 0.832 57.185 56.400 -0.078 0.000 0.818 343 E CB 0.134 29.790 29.700 -0.073 0.000 0.758 343 E HN 0.194 nan 8.360 nan 0.000 0.467 344 L N 0.492 121.564 121.223 -0.251 0.000 2.240 344 L HA -0.036 4.313 4.340 0.015 0.000 0.211 344 L C 2.284 178.944 176.870 -0.350 0.000 1.106 344 L CA 0.760 55.313 54.840 -0.478 0.000 0.793 344 L CB -0.337 41.086 42.059 -1.059 0.000 0.927 344 L HN 0.117 nan 8.230 nan 0.000 0.446 345 V N -1.162 118.667 119.914 -0.143 0.000 2.407 345 V HA -0.203 3.926 4.120 0.015 0.000 0.245 345 V C 2.204 178.480 176.094 0.303 0.000 1.041 345 V CA 2.161 64.577 62.300 0.193 0.000 1.040 345 V CB -0.071 31.893 31.823 0.236 0.000 0.671 345 V HN 0.533 nan 8.190 nan 0.000 0.455 346 T N -0.723 113.923 114.554 0.154 0.000 2.942 346 T HA -0.079 4.280 4.350 0.015 0.000 0.265 346 T C 1.930 176.719 174.700 0.149 0.000 1.062 346 T CA 1.511 63.693 62.100 0.137 0.000 1.139 346 T CB -0.156 68.722 68.868 0.016 0.000 0.883 346 T HN 0.484 nan 8.240 nan 0.000 0.468 347 S N 1.146 116.903 115.700 0.095 0.000 2.489 347 S HA 0.214 4.693 4.470 0.015 0.000 0.228 347 S C 2.313 176.985 174.600 0.119 0.000 0.995 347 S CA 0.541 58.788 58.200 0.079 0.000 0.934 347 S CB -0.181 63.037 63.200 0.030 0.000 0.771 347 S HN 0.587 nan 8.310 nan 0.000 0.522 348 A N -0.479 122.446 122.820 0.175 0.000 2.081 348 A HA 0.216 4.545 4.320 0.015 0.000 0.214 348 A C 1.638 179.289 177.584 0.111 0.000 1.158 348 A CA 0.354 52.490 52.037 0.165 0.000 0.724 348 A CB -0.457 18.696 19.000 0.255 0.000 0.826 348 A HN 0.478 nan 8.150 nan 0.000 0.463 349 Y N 0.276 120.622 120.300 0.076 0.000 2.184 349 Y HA -0.094 4.465 4.550 0.015 0.000 0.290 349 Y C 2.142 178.067 175.900 0.042 0.000 1.129 349 Y CA 1.912 60.046 58.100 0.057 0.000 1.144 349 Y CB 0.104 38.594 38.460 0.049 0.000 0.995 349 Y HN 0.137 nan 8.280 nan 0.000 0.513 350 K N 0.087 120.610 120.400 0.206 0.000 2.439 350 K HA -0.042 4.287 4.320 0.015 0.000 0.197 350 K C 1.252 177.901 176.600 0.081 0.000 1.041 350 K CA 0.862 57.221 56.287 0.121 0.000 0.970 350 K CB 0.052 32.605 32.500 0.088 0.000 0.773 350 K HN 0.124 nan 8.250 nan 0.000 0.479 351 K N -0.409 120.036 120.400 0.075 0.000 2.358 351 K HA 0.088 4.417 4.320 0.015 0.000 0.197 351 K C 0.610 177.229 176.600 0.032 0.000 1.025 351 K CA 0.277 56.593 56.287 0.049 0.000 1.104 351 K CB 0.623 33.153 32.500 0.050 0.000 0.855 351 K HN 0.123 nan 8.250 nan 0.000 0.531 352 E N 0.050 120.267 120.200 0.029 0.000 2.367 352 E HA -0.012 4.347 4.350 0.015 0.000 0.204 352 E C 1.210 177.819 176.600 0.015 0.000 0.840 352 E CA 0.141 56.540 56.400 -0.001 0.000 1.051 352 E CB 0.399 30.065 29.700 -0.057 0.000 1.051 352 E HN 0.101 nan 8.360 nan 0.000 0.509 353 L N -1.061 120.191 121.223 0.047 0.000 2.591 353 L HA 0.309 4.658 4.340 0.015 0.000 0.228 353 L C 1.845 178.742 176.870 0.045 0.000 1.133 353 L CA 0.677 55.552 54.840 0.058 0.000 0.880 353 L CB 0.302 42.420 42.059 0.099 0.000 1.033 353 L HN -0.111 nan 8.230 nan 0.000 0.450 354 S N -0.826 114.898 115.700 0.040 0.000 2.528 354 S HA 0.250 4.729 4.470 0.015 0.000 0.219 354 S C 0.950 175.563 174.600 0.022 0.000 0.985 354 S CA -0.029 58.190 58.200 0.031 0.000 0.914 354 S CB -0.025 63.194 63.200 0.032 0.000 0.776 354 S HN 0.515 nan 8.310 nan 0.000 0.526 355 R N 0.000 120.511 120.500 0.019 0.000 2.786 355 R HA 0.000 4.349 4.340 0.015 0.000 0.208 355 R CA 0.000 56.107 56.100 0.012 0.000 0.921 355 R CB 0.000 30.305 30.300 0.009 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535