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 3cyg_1_A DATA FIRST_RESID 36 DATA SEQUENCE LRXKVFEIVK SSTENEIVRI HVELPRLKYL KDSNFEEKFN SEVEEKIKKF DATA SEQUENCE VNEVKGIAQE DHDKDVQHTP YEAYVSVDVR YEGKDFLSFV VYYYQFTGGA DATA SEQUENCE HGITFFETYN IDLKNSKVLK LYDIIKEEAE DTIKSNILKQ IEQNNTDFFP DATA SEQUENCE DAPXNILKDD IFSREFTISK DGLIIXYPHY DLAPYASGXP EFVIPWNVIE DATA SEQUENCE KFLKYDILSL LKEGH 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 36 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.854 176.870 -0.026 0.000 1.165 36 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 36 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 40 V N 1.037 121.017 119.914 0.110 0.000 3.646 40 V HA 0.521 4.642 4.120 0.001 0.000 0.277 40 V C 0.139 176.368 176.094 0.225 0.000 1.274 40 V CA 0.198 62.601 62.300 0.172 0.000 1.164 40 V CB -0.808 31.101 31.823 0.143 0.000 0.926 40 V HN 0.460 nan 8.190 nan 0.000 0.442 41 F N 2.050 121.989 119.950 -0.018 0.000 2.581 41 F HA 0.736 5.263 4.527 0.001 0.000 0.311 41 F C -0.576 175.177 175.800 -0.078 0.000 1.113 41 F CA -1.229 56.726 58.000 -0.074 0.000 0.935 41 F CB 2.015 40.943 39.000 -0.119 0.000 1.232 41 F HN 0.435 nan 8.300 nan 0.000 0.445 42 E N 5.050 124.842 120.200 -0.681 0.000 2.429 42 E HA 0.688 5.039 4.350 0.001 0.000 0.276 42 E C -1.842 174.290 176.600 -0.779 0.000 0.953 42 E CA -1.017 55.055 56.400 -0.547 0.000 0.787 42 E CB 2.896 32.447 29.700 -0.249 0.000 1.307 42 E HN 0.535 nan 8.360 nan 0.000 0.458 43 I N 1.630 121.911 120.570 -0.482 0.000 2.418 43 I HA 0.280 4.450 4.170 0.001 0.000 0.287 43 I C -0.988 175.002 176.117 -0.213 0.000 1.008 43 I CA -1.240 59.833 61.300 -0.378 0.000 1.104 43 I CB 2.100 39.929 38.000 -0.283 0.000 1.264 43 I HN 0.348 nan 8.210 nan 0.000 0.438 44 V N 6.897 126.705 119.914 -0.177 0.000 2.364 44 V HA 0.315 4.436 4.120 0.001 0.000 0.272 44 V C 0.175 176.219 176.094 -0.084 0.000 1.036 44 V CA -0.707 61.525 62.300 -0.113 0.000 0.880 44 V CB 0.974 32.738 31.823 -0.099 0.000 0.991 44 V HN 0.624 nan 8.190 nan 0.000 0.460 45 K N 3.395 123.759 120.400 -0.061 0.000 2.110 45 K HA 0.788 5.109 4.320 0.001 0.000 0.263 45 K C -0.254 176.323 176.600 -0.037 0.000 0.975 45 K CA -0.340 55.924 56.287 -0.038 0.000 0.895 45 K CB 1.743 34.236 32.500 -0.011 0.000 1.060 45 K HN 0.850 nan 8.250 nan 0.000 0.448 46 S N -0.321 115.353 115.700 -0.044 0.000 2.579 46 S HA 0.360 4.831 4.470 0.001 0.000 0.290 46 S C -0.928 173.597 174.600 -0.126 0.000 1.123 46 S CA -1.098 57.062 58.200 -0.066 0.000 0.894 46 S CB 1.092 64.254 63.200 -0.064 0.000 1.095 46 S HN 0.625 nan 8.310 nan 0.000 0.450 47 S N 0.887 116.478 115.700 -0.182 0.000 2.745 47 S HA 1.008 5.479 4.470 0.001 0.000 0.306 47 S C -0.314 174.129 174.600 -0.263 0.000 1.137 47 S CA -0.310 57.658 58.200 -0.387 0.000 0.900 47 S CB 1.539 64.264 63.200 -0.791 0.000 1.176 47 S HN 2.029 nan 8.310 nan 0.000 0.520 48 T N -2.382 112.001 114.554 -0.285 0.000 2.769 48 T HA 0.776 5.126 4.350 0.001 0.000 0.306 48 T C -1.657 172.958 174.700 -0.142 0.000 1.400 48 T CA -0.669 61.334 62.100 -0.161 0.000 1.007 48 T CB 1.894 70.695 68.868 -0.111 0.000 1.392 48 T HN 0.785 nan 8.240 nan 0.000 0.500 49 E N 0.232 120.381 120.200 -0.085 0.000 2.401 49 E HA 0.509 4.860 4.350 0.001 0.000 0.280 49 E C -1.593 174.981 176.600 -0.043 0.000 1.039 49 E CA -0.711 55.657 56.400 -0.054 0.000 0.814 49 E CB 2.346 32.025 29.700 -0.036 0.000 1.275 49 E HN 0.965 nan 8.360 nan 0.000 0.448 50 N N -1.455 117.223 118.700 -0.037 0.000 3.308 50 N HA 0.022 4.762 4.740 0.001 0.000 0.276 50 N C 0.017 175.500 175.510 -0.045 0.000 1.533 50 N CA -0.576 52.446 53.050 -0.046 0.000 0.878 50 N CB 0.031 38.480 38.487 -0.064 0.000 1.566 50 N HN 0.463 nan 8.380 nan 0.000 0.546 51 E N -0.492 119.672 120.200 -0.060 0.000 2.409 51 E HA -0.064 4.287 4.350 0.001 0.000 0.198 51 E C 1.127 177.683 176.600 -0.074 0.000 1.024 51 E CA 1.327 57.695 56.400 -0.054 0.000 0.861 51 E CB -0.446 29.224 29.700 -0.050 0.000 0.788 51 E HN 0.712 nan 8.360 nan 0.000 0.521 52 I N -2.318 118.182 120.570 -0.117 0.000 4.032 52 I HA 0.276 4.446 4.170 0.001 0.000 0.313 52 I C 0.489 176.551 176.117 -0.091 0.000 1.272 52 I CA -0.521 60.690 61.300 -0.149 0.000 1.307 52 I CB 1.217 39.066 38.000 -0.251 0.000 1.155 52 I HN 0.003 nan 8.210 nan 0.000 0.431 53 V N 1.953 121.846 119.914 -0.034 0.000 2.971 53 V HA 0.550 4.671 4.120 0.001 0.000 0.309 53 V C -1.353 174.765 176.094 0.040 0.000 1.130 53 V CA -0.554 61.770 62.300 0.039 0.000 0.964 53 V CB 2.549 34.398 31.823 0.043 0.000 1.029 53 V HN 0.274 nan 8.190 nan 0.000 0.427 54 R N 6.435 126.990 120.500 0.092 0.000 2.360 54 R HA 0.633 4.974 4.340 0.001 0.000 0.318 54 R C -1.184 175.157 176.300 0.068 0.000 0.950 54 R CA -0.669 55.477 56.100 0.078 0.000 0.837 54 R CB 1.536 31.933 30.300 0.163 0.000 1.165 54 R HN 0.514 nan 8.270 nan 0.000 0.458 55 I N 3.623 124.155 120.570 -0.063 0.000 2.378 55 I HA 0.338 4.508 4.170 0.001 0.000 0.291 55 I C -0.027 175.903 176.117 -0.312 0.000 0.992 55 I CA -0.513 60.730 61.300 -0.095 0.000 1.154 55 I CB 1.481 39.430 38.000 -0.085 0.000 1.315 55 I HN 0.516 nan 8.210 nan 0.000 0.448 56 H N 5.131 124.077 119.070 -0.207 0.000 2.689 56 H HA 0.589 5.145 4.556 0.001 0.000 0.346 56 H C -1.093 173.986 175.328 -0.416 0.000 1.037 56 H CA -0.401 55.375 56.048 -0.452 0.000 1.234 56 H CB 2.880 32.007 29.762 -1.059 0.000 1.572 56 H HN 0.230 nan 8.280 nan 0.000 0.524 57 V N 3.635 123.444 119.914 -0.175 0.000 2.638 57 V HA 0.203 4.324 4.120 0.001 0.000 0.306 57 V C -0.222 175.827 176.094 -0.074 0.000 1.052 57 V CA -0.744 61.496 62.300 -0.100 0.000 0.885 57 V CB 2.473 34.265 31.823 -0.052 0.000 0.999 57 V HN 0.714 nan 8.190 nan 0.000 0.424 58 E N 3.523 123.692 120.200 -0.051 0.000 2.149 58 E HA 0.392 4.742 4.350 0.001 0.000 0.255 58 E C -1.236 175.326 176.600 -0.064 0.000 0.888 58 E CA -0.697 55.678 56.400 -0.041 0.000 0.742 58 E CB 1.983 31.689 29.700 0.010 0.000 1.164 58 E HN 0.452 nan 8.360 nan 0.000 0.422 59 L N 6.204 127.376 121.223 -0.085 0.000 2.260 59 L HA 0.316 4.657 4.340 0.001 0.000 0.289 59 L C -2.355 174.414 176.870 -0.168 0.000 1.057 59 L CA -1.882 52.901 54.840 -0.095 0.000 0.811 59 L CB 0.535 42.547 42.059 -0.077 0.000 1.184 59 L HN 0.262 nan 8.230 nan 0.000 0.429 60 P HA 0.245 nan 4.420 nan 0.000 0.281 60 P C -1.319 175.865 177.300 -0.194 0.000 1.252 60 P CA -0.358 62.564 63.100 -0.297 0.000 0.778 60 P CB 0.786 32.415 31.700 -0.118 0.000 0.895 61 R N 2.393 122.669 120.500 -0.373 0.000 2.533 61 R HA 0.468 4.809 4.340 0.001 0.000 0.288 61 R C -0.698 175.583 176.300 -0.032 0.000 1.039 61 R CA -1.102 54.928 56.100 -0.117 0.000 0.909 61 R CB 1.530 31.750 30.300 -0.134 0.000 1.195 61 R HN 0.340 nan 8.270 nan 0.000 0.438 62 L N 3.500 124.802 121.223 0.132 0.000 2.350 62 L HA 0.455 4.795 4.340 0.001 0.000 0.275 62 L C 0.216 177.122 176.870 0.061 0.000 1.099 62 L CA 0.081 55.001 54.840 0.134 0.000 0.808 62 L CB 0.737 42.815 42.059 0.032 0.000 1.149 62 L HN 0.680 nan 8.230 nan 0.000 0.442 63 K N 1.691 122.147 120.400 0.094 0.000 2.532 63 K HA 0.408 4.729 4.320 0.001 0.000 0.265 63 K C -1.055 175.644 176.600 0.165 0.000 0.948 63 K CA -0.813 55.508 56.287 0.056 0.000 0.842 63 K CB 1.391 33.960 32.500 0.114 0.000 1.392 63 K HN 0.266 nan 8.250 nan 0.000 0.436 64 Y N -0.844 119.474 120.300 0.030 0.000 3.689 64 Y HA -0.208 4.343 4.550 0.000 0.000 0.221 64 Y C -0.631 175.297 175.900 0.046 0.000 1.247 64 Y CA 0.015 58.135 58.100 0.033 0.000 1.671 64 Y CB -1.596 36.879 38.460 0.026 0.000 1.521 64 Y HN 0.549 nan 8.280 nan 0.000 0.632 65 L N 0.857 122.143 121.223 0.104 0.000 2.399 65 L HA 0.220 4.561 4.340 0.001 0.000 0.266 65 L C 1.701 178.631 176.870 0.100 0.000 1.114 65 L CA 0.094 55.005 54.840 0.119 0.000 0.804 65 L CB 0.863 43.005 42.059 0.139 0.000 1.146 65 L HN 0.299 nan 8.230 nan 0.000 0.451 66 K N -0.105 120.353 120.400 0.096 0.000 2.148 66 K HA -0.079 4.242 4.320 0.001 0.000 0.204 66 K C -0.037 176.605 176.600 0.071 0.000 1.050 66 K CA 1.014 57.345 56.287 0.073 0.000 0.942 66 K CB 0.007 32.541 32.500 0.057 0.000 0.724 66 K HN 0.416 nan 8.250 nan 0.000 0.446 67 D N 1.587 122.046 120.400 0.099 0.000 2.454 67 D HA 0.079 4.720 4.640 0.001 0.000 0.225 67 D C 0.576 176.972 176.300 0.160 0.000 1.081 67 D CA -0.383 53.689 54.000 0.120 0.000 0.864 67 D CB 1.600 42.469 40.800 0.115 0.000 1.040 67 D HN 0.235 nan 8.370 nan 0.000 0.517 68 S N 3.243 119.002 115.700 0.099 0.000 2.428 68 S HA -0.112 4.359 4.470 0.001 0.000 0.230 68 S C 1.443 176.095 174.600 0.086 0.000 1.014 68 S CA 0.372 58.614 58.200 0.070 0.000 0.957 68 S CB 0.013 63.228 63.200 0.025 0.000 0.784 68 S HN 0.337 nan 8.310 nan 0.000 0.499 69 N N 1.029 119.797 118.700 0.113 0.000 2.244 69 N HA 0.043 4.784 4.740 0.001 0.000 0.183 69 N C 1.219 176.831 175.510 0.170 0.000 1.016 69 N CA 0.938 54.058 53.050 0.116 0.000 0.866 69 N CB -0.636 37.919 38.487 0.112 0.000 0.980 69 N HN 0.514 nan 8.380 nan 0.000 0.430 70 F N 2.253 122.236 119.950 0.055 0.000 2.146 70 F HA -0.084 4.444 4.527 0.002 0.000 0.298 70 F C 2.389 178.251 175.800 0.105 0.000 1.096 70 F CA 1.287 59.332 58.000 0.075 0.000 1.275 70 F CB -0.326 38.703 39.000 0.048 0.000 1.008 70 F HN 0.099 nan 8.300 nan 0.000 0.480 71 E N -0.009 120.179 120.200 -0.021 0.000 2.110 71 E HA -0.214 4.137 4.350 0.001 0.000 0.193 71 E C 1.913 178.494 176.600 -0.032 0.000 0.988 71 E CA 1.585 57.935 56.400 -0.083 0.000 0.804 71 E CB -0.213 29.489 29.700 0.004 0.000 0.745 71 E HN 0.632 nan 8.360 nan 0.000 0.458 72 E N 0.584 120.783 120.200 -0.003 0.000 2.028 72 E HA -0.197 4.153 4.350 0.001 0.000 0.190 72 E C 2.096 178.697 176.600 0.002 0.000 0.984 72 E CA 1.462 57.864 56.400 0.004 0.000 0.800 72 E CB -0.089 29.619 29.700 0.013 0.000 0.758 72 E HN 0.193 nan 8.360 nan 0.000 0.448 73 K N 0.986 121.392 120.400 0.011 0.000 2.152 73 K HA -0.183 4.138 4.320 0.001 0.000 0.206 73 K C 1.788 178.377 176.600 -0.018 0.000 1.048 73 K CA 1.366 57.661 56.287 0.014 0.000 0.933 73 K CB -0.607 31.928 32.500 0.059 0.000 0.721 73 K HN 0.112 nan 8.250 nan 0.000 0.447 74 F N 1.656 121.476 119.950 -0.216 0.000 2.098 74 F HA -0.032 4.496 4.527 0.002 0.000 0.294 74 F C 1.531 177.246 175.800 -0.141 0.000 1.107 74 F CA 1.369 59.226 58.000 -0.238 0.000 1.234 74 F CB -0.292 38.424 39.000 -0.473 0.000 1.002 74 F HN 0.030 nan 8.300 nan 0.000 0.472 75 N N 0.308 119.042 118.700 0.057 0.000 2.149 75 N HA -0.177 4.564 4.740 0.001 0.000 0.188 75 N C 2.048 177.511 175.510 -0.079 0.000 1.019 75 N CA 1.794 54.846 53.050 0.004 0.000 0.857 75 N CB -0.714 37.797 38.487 0.039 0.000 0.997 75 N HN 0.450 nan 8.380 nan 0.000 0.426 76 S N -0.215 115.445 115.700 -0.066 0.000 2.425 76 S HA 0.061 4.532 4.470 0.001 0.000 0.225 76 S C 1.819 176.377 174.600 -0.070 0.000 1.024 76 S CA 0.413 58.582 58.200 -0.052 0.000 0.951 76 S CB -0.147 63.037 63.200 -0.026 0.000 0.796 76 S HN 0.228 nan 8.310 nan 0.000 0.498 77 E N 0.705 120.835 120.200 -0.116 0.000 2.077 77 E HA -0.084 4.267 4.350 0.001 0.000 0.193 77 E C 2.069 178.595 176.600 -0.124 0.000 0.989 77 E CA 1.204 57.535 56.400 -0.114 0.000 0.800 77 E CB -0.223 29.388 29.700 -0.149 0.000 0.746 77 E HN 0.374 nan 8.360 nan 0.000 0.452 78 V N 0.631 120.398 119.914 -0.244 0.000 2.719 78 V HA -0.171 3.950 4.120 0.001 0.000 0.252 78 V C 1.995 178.067 176.094 -0.036 0.000 1.065 78 V CA 1.922 64.118 62.300 -0.172 0.000 1.086 78 V CB -0.084 31.504 31.823 -0.391 0.000 0.700 78 V HN 0.272 nan 8.190 nan 0.000 0.467 79 E N -0.755 119.414 120.200 -0.052 0.000 2.152 79 E HA -0.202 4.149 4.350 0.001 0.000 0.192 79 E C 2.158 178.778 176.600 0.033 0.000 0.983 79 E CA 0.909 57.306 56.400 -0.005 0.000 0.818 79 E CB -0.014 29.673 29.700 -0.022 0.000 0.758 79 E HN 0.576 nan 8.360 nan 0.000 0.467 80 E N 0.959 121.173 120.200 0.023 0.000 2.072 80 E HA -0.163 4.188 4.350 0.001 0.000 0.191 80 E C 1.885 178.538 176.600 0.088 0.000 0.985 80 E CA 0.999 57.425 56.400 0.043 0.000 0.801 80 E CB 0.076 29.790 29.700 0.024 0.000 0.750 80 E HN 0.227 nan 8.360 nan 0.000 0.452 81 K N 0.211 120.675 120.400 0.107 0.000 2.147 81 K HA -0.087 4.234 4.320 0.001 0.000 0.205 81 K C 2.122 178.899 176.600 0.296 0.000 1.049 81 K CA 0.785 57.174 56.287 0.171 0.000 0.936 81 K CB 0.027 32.628 32.500 0.170 0.000 0.722 81 K HN 0.103 nan 8.250 nan 0.000 0.446 82 I N 1.753 122.491 120.570 0.281 0.000 2.202 82 I HA -0.220 3.951 4.170 0.001 0.000 0.242 82 I C 1.916 178.196 176.117 0.271 0.000 1.091 82 I CA 1.510 63.005 61.300 0.325 0.000 1.368 82 I CB -0.897 37.207 38.000 0.174 0.000 1.058 82 I HN 0.137 nan 8.210 nan 0.000 0.410 83 K N 0.750 121.249 120.400 0.165 0.000 2.063 83 K HA -0.236 4.084 4.320 0.001 0.000 0.208 83 K C 2.137 178.819 176.600 0.136 0.000 1.048 83 K CA 1.353 57.711 56.287 0.118 0.000 0.928 83 K CB -0.147 32.396 32.500 0.071 0.000 0.713 83 K HN 0.041 nan 8.250 nan 0.000 0.442 84 K N 1.191 121.689 120.400 0.162 0.000 2.002 84 K HA -0.162 4.159 4.320 0.001 0.000 0.209 84 K C 1.834 178.565 176.600 0.219 0.000 1.048 84 K CA 1.277 57.658 56.287 0.158 0.000 0.930 84 K CB -0.583 32.005 32.500 0.146 0.000 0.714 84 K HN 0.047 nan 8.250 nan 0.000 0.438 85 F N 0.488 120.536 119.950 0.163 0.000 2.095 85 F HA -0.181 4.347 4.527 0.001 0.000 0.298 85 F C 1.728 177.628 175.800 0.167 0.000 1.104 85 F CA 1.525 59.651 58.000 0.209 0.000 1.232 85 F CB -0.519 38.695 39.000 0.356 0.000 0.987 85 F HN -0.111 nan 8.300 nan 0.000 0.475 86 V N 0.779 120.746 119.914 0.088 0.000 2.358 86 V HA -0.298 3.822 4.120 0.001 0.000 0.246 86 V C 2.084 178.137 176.094 -0.068 0.000 1.047 86 V CA 2.106 64.368 62.300 -0.062 0.000 1.035 86 V CB -0.868 30.986 31.823 0.052 0.000 0.658 86 V HN 0.353 nan 8.190 nan 0.000 0.452 87 N N -0.157 118.542 118.700 -0.003 0.000 2.459 87 N HA -0.099 4.642 4.740 0.001 0.000 0.181 87 N C 1.759 177.262 175.510 -0.011 0.000 1.046 87 N CA 0.804 53.853 53.050 -0.001 0.000 0.904 87 N CB -0.024 38.477 38.487 0.022 0.000 0.964 87 N HN 0.620 nan 8.380 nan 0.000 0.444 88 E N -0.021 120.160 120.200 -0.030 0.000 2.086 88 E HA 0.014 4.364 4.350 0.001 0.000 0.190 88 E C 1.576 178.136 176.600 -0.067 0.000 0.975 88 E CA 0.489 56.874 56.400 -0.025 0.000 0.813 88 E CB 0.258 29.964 29.700 0.009 0.000 0.768 88 E HN 0.036 nan 8.360 nan 0.000 0.457 89 V N 1.534 121.343 119.914 -0.176 0.000 2.913 89 V HA -0.179 3.942 4.120 0.001 0.000 0.260 89 V C 1.880 177.965 176.094 -0.015 0.000 1.098 89 V CA 1.428 63.639 62.300 -0.149 0.000 1.121 89 V CB -0.322 31.318 31.823 -0.305 0.000 0.714 89 V HN 0.142 nan 8.190 nan 0.000 0.487 90 K N 0.424 120.811 120.400 -0.020 0.000 2.078 90 K HA 0.088 4.409 4.320 0.001 0.000 0.203 90 K C 2.305 178.924 176.600 0.032 0.000 1.043 90 K CA 0.990 57.285 56.287 0.013 0.000 0.960 90 K CB -0.580 31.916 32.500 -0.008 0.000 0.761 90 K HN 0.452 nan 8.250 nan 0.000 0.448 91 G N 1.213 110.027 108.800 0.022 0.000 2.462 91 G HA2 -0.233 3.728 3.960 0.001 0.000 0.220 91 G HA3 -0.233 3.728 3.960 0.001 0.000 0.220 91 G C 1.404 176.339 174.900 0.059 0.000 1.121 91 G CA 0.785 45.905 45.100 0.033 0.000 0.758 91 G HN 0.161 nan 8.290 nan 0.000 0.559 92 I N 0.700 121.315 120.570 0.075 0.000 2.617 92 I HA 0.023 4.194 4.170 0.001 0.000 0.256 92 I C 3.031 179.296 176.117 0.246 0.000 1.167 92 I CA 0.659 62.031 61.300 0.120 0.000 1.469 92 I CB 0.089 38.131 38.000 0.071 0.000 1.098 92 I HN 0.230 nan 8.210 nan 0.000 0.436 93 A N -0.238 122.731 122.820 0.248 0.000 1.970 93 A HA -0.125 4.196 4.320 0.001 0.000 0.216 93 A C 2.256 179.877 177.584 0.062 0.000 1.170 93 A CA 0.823 52.976 52.037 0.194 0.000 0.645 93 A CB -0.231 18.838 19.000 0.115 0.000 0.816 93 A HN 0.261 nan 8.150 nan 0.000 0.447 94 Q N -0.042 119.796 119.800 0.064 0.000 2.020 94 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 94 Q C 1.954 178.012 176.000 0.098 0.000 0.982 94 Q CA 1.857 57.692 55.803 0.052 0.000 0.838 94 Q CB -0.357 28.400 28.738 0.032 0.000 0.899 94 Q HN 0.822 nan 8.270 nan 0.000 0.423 95 E N 0.192 120.447 120.200 0.091 0.000 2.031 95 E HA -0.181 4.170 4.350 0.001 0.000 0.193 95 E C 1.513 178.170 176.600 0.094 0.000 0.994 95 E CA 1.183 57.632 56.400 0.083 0.000 0.800 95 E CB 0.118 29.860 29.700 0.069 0.000 0.752 95 E HN 0.259 nan 8.360 nan 0.000 0.447 96 D N -0.654 119.827 120.400 0.135 0.000 2.190 96 D HA -0.198 4.442 4.640 0.001 0.000 0.200 96 D C 1.721 178.068 176.300 0.078 0.000 0.992 96 D CA 1.028 55.114 54.000 0.143 0.000 0.854 96 D CB -0.265 40.711 40.800 0.293 0.000 0.936 96 D HN 0.307 nan 8.370 nan 0.000 0.462 97 H N 0.498 119.553 119.070 -0.025 0.000 2.343 97 H HA -0.060 4.497 4.556 0.001 0.000 0.303 97 H C 1.159 176.470 175.328 -0.028 0.000 1.068 97 H CA 1.246 57.261 56.048 -0.057 0.000 1.359 97 H CB 0.201 29.909 29.762 -0.091 0.000 1.402 97 H HN -0.045 nan 8.280 nan 0.000 0.515 98 D N 0.926 121.384 120.400 0.097 0.000 2.133 98 D HA -0.116 4.525 4.640 0.001 0.000 0.195 98 D C 1.486 177.761 176.300 -0.041 0.000 0.997 98 D CA 1.226 55.253 54.000 0.045 0.000 0.840 98 D CB -0.083 40.759 40.800 0.070 0.000 0.947 98 D HN 0.366 nan 8.370 nan 0.000 0.452 99 K N 0.680 121.064 120.400 -0.026 0.000 2.504 99 K HA -0.017 4.303 4.320 0.001 0.000 0.199 99 K C -0.271 176.291 176.600 -0.063 0.000 1.028 99 K CA -0.075 56.194 56.287 -0.028 0.000 1.164 99 K CB 0.282 32.786 32.500 0.006 0.000 0.877 99 K HN -0.057 nan 8.250 nan 0.000 0.508 100 D N 1.033 121.347 120.400 -0.144 0.000 2.810 100 D HA -0.142 4.499 4.640 0.001 0.000 0.224 100 D C -0.115 176.117 176.300 -0.113 0.000 1.222 100 D CA 0.483 54.367 54.000 -0.194 0.000 0.698 100 D CB -0.727 39.969 40.800 -0.173 0.000 0.961 100 D HN 0.126 nan 8.370 nan 0.000 0.403 101 V N -0.060 119.822 119.914 -0.054 0.000 3.372 101 V HA 0.200 4.320 4.120 0.001 0.000 0.304 101 V C 0.775 176.973 176.094 0.173 0.000 1.530 101 V CA -0.329 61.998 62.300 0.045 0.000 1.080 101 V CB 0.012 31.896 31.823 0.102 0.000 0.929 101 V HN 0.346 nan 8.190 nan 0.000 0.455 102 Q N 0.467 120.312 119.800 0.074 0.000 2.288 102 Q HA 0.298 4.639 4.340 0.001 0.000 0.258 102 Q C 0.689 176.768 176.000 0.131 0.000 0.957 102 Q CA -0.085 55.796 55.803 0.130 0.000 0.919 102 Q CB 0.969 29.644 28.738 -0.105 0.000 1.185 102 Q HN 0.582 nan 8.270 nan 0.000 0.408 103 H N 0.990 120.118 119.070 0.096 0.000 2.553 103 H HA 0.231 4.787 4.556 0.001 0.000 0.276 103 H C -0.024 175.365 175.328 0.101 0.000 0.979 103 H CA 0.637 56.739 56.048 0.090 0.000 1.268 103 H CB 1.118 30.945 29.762 0.108 0.000 1.450 103 H HN 0.493 nan 8.280 nan 0.000 0.527 104 T N -0.406 114.314 114.554 0.278 0.000 2.816 104 T HA 0.376 4.727 4.350 0.001 0.000 0.299 104 T C -2.848 171.955 174.700 0.172 0.000 1.230 104 T CA -2.196 60.035 62.100 0.218 0.000 1.007 104 T CB 1.228 70.261 68.868 0.274 0.000 1.289 104 T HN -0.239 nan 8.240 nan 0.000 0.508 105 P HA 0.280 nan 4.420 nan 0.000 0.271 105 P C -0.997 176.493 177.300 0.317 0.000 1.220 105 P CA -0.154 63.002 63.100 0.093 0.000 0.768 105 P CB 0.070 31.817 31.700 0.077 0.000 0.848 106 Y N 1.679 122.103 120.300 0.206 0.000 2.326 106 Y HA 0.412 4.963 4.550 0.001 0.000 0.324 106 Y C 1.276 177.308 175.900 0.221 0.000 1.291 106 Y CA -1.059 57.206 58.100 0.275 0.000 1.348 106 Y CB 0.495 39.056 38.460 0.167 0.000 1.294 106 Y HN 0.443 nan 8.280 nan 0.000 0.525 107 E N 0.098 120.564 120.200 0.443 0.000 2.390 107 E HA 0.847 5.198 4.350 0.001 0.000 0.277 107 E C -1.985 174.796 176.600 0.302 0.000 0.939 107 E CA -1.396 55.210 56.400 0.343 0.000 0.769 107 E CB 2.224 32.155 29.700 0.385 0.000 1.251 107 E HN 0.567 nan 8.360 nan 0.000 0.450 108 A N 2.232 125.211 122.820 0.265 0.000 2.335 108 A HA 0.553 4.874 4.320 0.001 0.000 0.304 108 A C -2.043 175.783 177.584 0.404 0.000 1.118 108 A CA -0.626 51.565 52.037 0.256 0.000 0.757 108 A CB 0.840 19.840 19.000 -0.000 0.000 1.188 108 A HN 0.578 nan 8.150 nan 0.000 0.460 109 Y N 2.774 123.367 120.300 0.488 0.000 2.363 109 Y HA 0.485 5.036 4.550 0.001 0.000 0.325 109 Y C -0.846 175.225 175.900 0.285 0.000 0.984 109 Y CA -0.742 57.584 58.100 0.378 0.000 1.248 109 Y CB 1.739 40.385 38.460 0.310 0.000 1.116 109 Y HN 0.432 nan 8.280 nan 0.000 0.470 110 V N 5.842 125.904 119.914 0.247 0.000 2.350 110 V HA 0.467 4.587 4.120 0.001 0.000 0.276 110 V C -0.309 175.864 176.094 0.131 0.000 1.028 110 V CA -0.340 62.001 62.300 0.068 0.000 0.860 110 V CB 0.976 32.745 31.823 -0.089 0.000 0.990 110 V HN 0.790 nan 8.190 nan 0.000 0.453 111 S N 4.691 120.513 115.700 0.204 0.000 2.536 111 S HA 0.819 5.289 4.470 0.001 0.000 0.298 111 S C -0.903 173.810 174.600 0.189 0.000 1.083 111 S CA -0.759 57.587 58.200 0.242 0.000 0.995 111 S CB 2.087 65.464 63.200 0.296 0.000 1.058 111 S HN 0.304 nan 8.310 nan 0.000 0.488 112 V N 2.057 122.064 119.914 0.154 0.000 2.483 112 V HA 0.561 4.682 4.120 0.001 0.000 0.295 112 V C -0.827 175.390 176.094 0.205 0.000 1.035 112 V CA -0.456 61.945 62.300 0.168 0.000 0.896 112 V CB 1.550 33.422 31.823 0.080 0.000 0.986 112 V HN 1.044 nan 8.190 nan 0.000 0.447 113 D N 3.506 124.061 120.400 0.259 0.000 2.469 113 D HA 0.386 5.026 4.640 0.001 0.000 0.251 113 D C -0.747 175.707 176.300 0.257 0.000 1.173 113 D CA -0.261 53.887 54.000 0.246 0.000 0.882 113 D CB 1.764 42.761 40.800 0.327 0.000 1.129 113 D HN 0.247 nan 8.370 nan 0.000 0.549 114 V N 5.566 125.613 119.914 0.221 0.000 2.488 114 V HA 0.254 4.375 4.120 0.001 0.000 0.277 114 V C 1.432 177.632 176.094 0.178 0.000 1.046 114 V CA -0.314 62.117 62.300 0.219 0.000 0.986 114 V CB 1.244 33.167 31.823 0.167 0.000 0.989 114 V HN 0.500 nan 8.190 nan 0.000 0.475 115 R N 2.810 123.429 120.500 0.199 0.000 2.175 115 R HA 0.211 4.552 4.340 0.001 0.000 0.202 115 R C -0.244 176.223 176.300 0.278 0.000 1.018 115 R CA 0.547 56.768 56.100 0.201 0.000 1.029 115 R CB 0.161 30.573 30.300 0.187 0.000 0.959 115 R HN 0.702 nan 8.270 nan 0.000 0.480 116 Y N 0.132 120.512 120.300 0.133 0.000 2.401 116 Y HA 0.308 4.858 4.550 0.001 0.000 0.330 116 Y C -1.403 174.564 175.900 0.112 0.000 1.071 116 Y CA -0.860 57.331 58.100 0.152 0.000 1.049 116 Y CB 1.777 40.385 38.460 0.246 0.000 1.239 116 Y HN -0.105 nan 8.280 nan 0.000 0.437 117 E N 4.724 124.623 120.200 -0.502 0.000 2.331 117 E HA 0.552 4.903 4.350 0.001 0.000 0.243 117 E C -0.828 175.498 176.600 -0.456 0.000 0.925 117 E CA -0.475 55.738 56.400 -0.312 0.000 0.760 117 E CB 0.700 30.319 29.700 -0.135 0.000 1.254 117 E HN 0.877 nan 8.360 nan 0.000 0.419 118 G N 2.406 111.038 108.800 -0.280 0.000 3.016 118 G HA2 0.145 4.105 3.960 0.001 0.000 0.270 118 G HA3 0.145 4.105 3.960 0.001 0.000 0.270 118 G C 0.255 175.195 174.900 0.066 0.000 1.352 118 G CA -0.455 44.601 45.100 -0.073 0.000 1.060 118 G HN 0.434 nan 8.290 nan 0.000 0.538 119 K N -0.953 119.509 120.400 0.104 0.000 2.031 119 K HA -0.024 4.297 4.320 0.001 0.000 0.205 119 K C 0.855 177.529 176.600 0.122 0.000 1.049 119 K CA 1.400 57.742 56.287 0.091 0.000 0.939 119 K CB 0.076 32.624 32.500 0.080 0.000 0.717 119 K HN 0.385 nan 8.250 nan 0.000 0.438 120 D N -0.899 119.606 120.400 0.175 0.000 2.340 120 D HA 0.074 4.715 4.640 0.001 0.000 0.217 120 D C -0.630 175.852 176.300 0.304 0.000 1.081 120 D CA 0.238 54.351 54.000 0.189 0.000 0.842 120 D CB 0.366 41.259 40.800 0.156 0.000 0.934 120 D HN 0.045 nan 8.370 nan 0.000 0.511 121 F N 0.689 120.722 119.950 0.138 0.000 2.665 121 F HA 0.415 4.942 4.527 0.000 0.000 0.308 121 F C -2.166 173.748 175.800 0.190 0.000 1.112 121 F CA -1.160 56.927 58.000 0.146 0.000 0.972 121 F CB 1.723 40.805 39.000 0.136 0.000 1.295 121 F HN -0.300 nan 8.300 nan 0.000 0.440 122 L N 3.789 124.635 121.223 -0.628 0.000 2.470 122 L HA 0.679 5.020 4.340 0.001 0.000 0.268 122 L C -1.448 175.112 176.870 -0.518 0.000 0.964 122 L CA -0.113 54.514 54.840 -0.355 0.000 0.839 122 L CB 1.992 43.854 42.059 -0.330 0.000 1.276 122 L HN 0.497 nan 8.230 nan 0.000 0.403 123 S N 4.872 120.521 115.700 -0.085 0.000 2.659 123 S HA 0.872 5.343 4.470 0.001 0.000 0.312 123 S C -1.180 173.464 174.600 0.074 0.000 1.114 123 S CA -0.389 57.772 58.200 -0.066 0.000 1.063 123 S CB 0.311 63.637 63.200 0.211 0.000 0.996 123 S HN 0.486 nan 8.310 nan 0.000 0.478 124 F N 2.197 122.113 119.950 -0.056 0.000 2.645 124 F HA 0.835 5.362 4.527 0.001 0.000 0.310 124 F C -1.372 174.475 175.800 0.079 0.000 1.102 124 F CA -1.200 56.808 58.000 0.013 0.000 0.952 124 F CB 0.743 39.738 39.000 -0.008 0.000 1.326 124 F HN 0.218 nan 8.300 nan 0.000 0.456 125 V N 1.724 121.784 119.914 0.243 0.000 2.630 125 V HA 0.729 4.850 4.120 0.001 0.000 0.305 125 V C -0.582 175.587 176.094 0.126 0.000 1.046 125 V CA -1.021 61.309 62.300 0.051 0.000 0.934 125 V CB 1.554 33.223 31.823 -0.255 0.000 1.003 125 V HN 0.756 nan 8.190 nan 0.000 0.451 126 V N 3.346 123.304 119.914 0.073 0.000 2.407 126 V HA 0.435 4.556 4.120 0.001 0.000 0.291 126 V C -1.208 174.802 176.094 -0.140 0.000 1.018 126 V CA -0.596 61.738 62.300 0.056 0.000 0.842 126 V CB 1.302 33.280 31.823 0.258 0.000 0.996 126 V HN 0.730 nan 8.190 nan 0.000 0.426 127 Y N 4.021 124.300 120.300 -0.035 0.000 2.328 127 Y HA 0.527 5.078 4.550 0.002 0.000 0.337 127 Y C -0.322 175.376 175.900 -0.338 0.000 1.008 127 Y CA -0.761 57.321 58.100 -0.031 0.000 1.129 127 Y CB 1.250 39.719 38.460 0.014 0.000 1.185 127 Y HN 0.560 nan 8.280 nan 0.000 0.476 128 Y N 3.895 124.017 120.300 -0.296 0.000 2.593 128 Y HA 0.234 4.785 4.550 0.001 0.000 0.331 128 Y C -0.530 175.179 175.900 -0.318 0.000 0.986 128 Y CA -1.006 56.606 58.100 -0.814 0.000 1.262 128 Y CB 0.316 37.427 38.460 -2.247 0.000 1.098 128 Y HN 0.575 nan 8.280 nan 0.000 0.506 129 Y N 3.892 124.307 120.300 0.193 0.000 2.352 129 Y HA 0.514 5.065 4.550 0.001 0.000 0.326 129 Y C -0.461 175.766 175.900 0.546 0.000 1.166 129 Y CA -0.834 57.468 58.100 0.336 0.000 1.182 129 Y CB 1.199 39.815 38.460 0.260 0.000 1.216 129 Y HN 0.570 nan 8.280 nan 0.000 0.474 130 Q N 5.827 125.246 119.800 -0.635 0.000 2.391 130 Q HA 0.345 4.686 4.340 0.001 0.000 0.279 130 Q C -2.518 173.171 176.000 -0.518 0.000 1.028 130 Q CA -0.819 54.787 55.803 -0.328 0.000 0.836 130 Q CB 2.101 30.867 28.738 0.047 0.000 1.414 130 Q HN 0.781 nan 8.270 nan 0.000 0.397 131 F N 2.703 122.472 119.950 -0.302 0.000 2.771 131 F HA 0.342 4.870 4.527 0.001 0.000 0.365 131 F C -0.619 175.058 175.800 -0.204 0.000 1.169 131 F CA -0.235 57.676 58.000 -0.147 0.000 1.093 131 F CB 1.992 41.053 39.000 0.101 0.000 1.363 131 F HN 0.585 nan 8.300 nan 0.000 0.496 132 T N 3.627 117.740 114.554 -0.735 0.000 3.248 132 T HA 0.594 4.945 4.350 0.001 0.000 0.271 132 T C 0.274 174.220 174.700 -1.257 0.000 1.005 132 T CA 0.588 61.947 62.100 -1.234 0.000 0.902 132 T CB -1.039 67.351 68.868 -0.797 0.000 1.102 132 T HN 1.332 nan 8.240 nan 0.000 0.548 133 G N -0.663 107.315 108.800 -1.371 0.000 2.408 133 G HA2 0.457 4.418 3.960 0.001 0.000 0.682 133 G HA3 0.457 4.418 3.960 0.001 0.000 0.682 133 G C 0.070 174.396 174.900 -0.956 0.000 1.303 133 G CA -0.306 44.233 45.100 -0.935 0.000 0.966 133 G HN 1.507 nan 8.290 nan 0.000 0.560 134 G N -1.744 106.784 108.800 -0.453 0.000 2.710 134 G HA2 0.440 4.401 3.960 0.001 0.000 0.668 134 G HA3 0.440 4.401 3.960 0.001 0.000 0.668 134 G C 1.104 175.943 174.900 -0.102 0.000 1.320 134 G CA 1.021 45.935 45.100 -0.311 0.000 0.860 134 G HN 2.420 nan 8.290 nan 0.000 0.538 135 A N -0.430 122.295 122.820 -0.159 0.000 2.016 135 A HA 0.502 4.823 4.320 0.001 0.000 0.217 135 A C 0.979 178.635 177.584 0.120 0.000 1.162 135 A CA 2.679 54.694 52.037 -0.037 0.000 0.662 135 A CB -0.390 18.519 19.000 -0.151 0.000 0.812 135 A HN 2.392 nan 8.150 nan 0.000 0.450 136 H N -4.417 114.722 119.070 0.114 0.000 2.966 136 H HA 0.693 5.250 4.556 0.001 0.000 0.330 136 H C 0.024 175.479 175.328 0.211 0.000 1.292 136 H CA -0.866 55.289 56.048 0.179 0.000 1.127 136 H CB 0.425 30.049 29.762 -0.229 0.000 1.863 136 H HN 0.156 nan 8.280 nan 0.000 0.543 137 G N -0.487 108.716 108.800 0.673 0.000 2.552 137 G HA2 0.536 4.497 3.960 0.001 0.000 0.318 137 G HA3 0.536 4.497 3.960 0.001 0.000 0.318 137 G C -0.488 174.603 174.900 0.319 0.000 1.240 137 G CA -0.882 44.421 45.100 0.338 0.000 1.002 137 G HN 0.946 nan 8.290 nan 0.000 0.493 138 I N -2.096 118.548 120.570 0.123 0.000 2.377 138 I HA 0.660 4.831 4.170 0.001 0.000 0.293 138 I C -0.688 175.595 176.117 0.276 0.000 0.987 138 I CA -0.510 60.945 61.300 0.258 0.000 1.185 138 I CB 2.238 40.392 38.000 0.257 0.000 1.341 138 I HN 0.165 nan 8.210 nan 0.000 0.455 139 T N 7.125 121.918 114.554 0.399 0.000 2.812 139 T HA 0.643 4.994 4.350 0.001 0.000 0.282 139 T C -0.733 174.291 174.700 0.539 0.000 0.990 139 T CA -0.297 62.063 62.100 0.434 0.000 0.960 139 T CB 1.019 70.149 68.868 0.436 0.000 0.948 139 T HN 0.540 nan 8.240 nan 0.000 0.438 140 F N 2.844 123.048 119.950 0.424 0.000 2.603 140 F HA 0.914 5.441 4.527 0.001 0.000 0.317 140 F C -1.421 174.708 175.800 0.549 0.000 1.066 140 F CA -2.382 55.867 58.000 0.415 0.000 0.941 140 F CB 1.106 40.216 39.000 0.183 0.000 1.291 140 F HN 0.598 nan 8.300 nan 0.000 0.472 141 F N -0.974 119.247 119.950 0.452 0.000 2.685 141 F HA 0.838 5.366 4.527 0.001 0.000 0.315 141 F C -1.594 174.300 175.800 0.156 0.000 1.126 141 F CA -1.096 57.039 58.000 0.226 0.000 0.950 141 F CB 1.998 40.968 39.000 -0.049 0.000 1.360 141 F HN 0.589 nan 8.300 nan 0.000 0.469 142 E N 0.626 120.861 120.200 0.058 0.000 2.314 142 E HA 0.465 4.816 4.350 0.001 0.000 0.272 142 E C -1.419 175.025 176.600 -0.261 0.000 0.884 142 E CA -1.185 55.098 56.400 -0.195 0.000 0.753 142 E CB 2.815 32.452 29.700 -0.105 0.000 1.213 142 E HN 0.769 nan 8.360 nan 0.000 0.432 143 T N -0.890 113.372 114.554 -0.488 0.000 2.918 143 T HA 0.602 4.953 4.350 0.001 0.000 0.286 143 T C -0.870 173.340 174.700 -0.817 0.000 1.026 143 T CA -0.676 61.126 62.100 -0.497 0.000 1.031 143 T CB 0.738 69.336 68.868 -0.450 0.000 1.046 143 T HN 0.332 nan 8.240 nan 0.000 0.479 144 Y N 0.776 120.700 120.300 -0.626 0.000 2.329 144 Y HA 0.437 4.988 4.550 0.001 0.000 0.328 144 Y C -0.002 175.481 175.900 -0.694 0.000 0.992 144 Y CA -1.074 56.629 58.100 -0.661 0.000 1.151 144 Y CB 1.886 39.785 38.460 -0.934 0.000 1.150 144 Y HN 0.620 nan 8.280 nan 0.000 0.450 145 N N 5.430 123.903 118.700 -0.377 0.000 2.564 145 N HA 0.451 5.192 4.740 0.001 0.000 0.248 145 N C -1.217 174.083 175.510 -0.350 0.000 0.986 145 N CA -0.255 52.575 53.050 -0.367 0.000 0.921 145 N CB 1.727 40.112 38.487 -0.170 0.000 1.136 145 N HN 0.591 nan 8.380 nan 0.000 0.509 146 I N 0.836 121.009 120.570 -0.662 0.000 2.355 146 I HA 0.127 4.297 4.170 0.001 0.000 0.288 146 I C 0.346 176.161 176.117 -0.504 0.000 0.999 146 I CA -0.716 60.323 61.300 -0.435 0.000 1.163 146 I CB 1.644 39.441 38.000 -0.338 0.000 1.316 146 I HN 0.261 nan 8.210 nan 0.000 0.454 147 D N 7.484 127.823 120.400 -0.102 0.000 2.352 147 D HA 0.124 4.765 4.640 0.001 0.000 0.245 147 D C 0.741 177.059 176.300 0.030 0.000 1.224 147 D CA -0.162 53.913 54.000 0.125 0.000 0.879 147 D CB 1.231 42.134 40.800 0.171 0.000 1.057 147 D HN 0.571 nan 8.370 nan 0.000 0.491 148 L N 3.798 125.053 121.223 0.052 0.000 2.313 148 L HA -0.055 4.286 4.340 0.001 0.000 0.214 148 L C 2.527 179.423 176.870 0.043 0.000 1.119 148 L CA 0.406 55.272 54.840 0.042 0.000 0.809 148 L CB -0.150 41.943 42.059 0.056 0.000 0.933 148 L HN 0.392 nan 8.230 nan 0.000 0.449 149 K N 0.732 121.175 120.400 0.072 0.000 2.001 149 K HA -0.115 4.206 4.320 0.001 0.000 0.208 149 K C 1.357 177.965 176.600 0.014 0.000 1.048 149 K CA 1.484 57.806 56.287 0.057 0.000 0.932 149 K CB 0.151 32.701 32.500 0.083 0.000 0.715 149 K HN 0.251 nan 8.250 nan 0.000 0.437 150 N N 0.650 119.356 118.700 0.010 0.000 2.268 150 N HA 0.030 4.771 4.740 0.001 0.000 0.204 150 N C -0.926 174.470 175.510 -0.190 0.000 1.124 150 N CA 0.331 53.355 53.050 -0.043 0.000 0.838 150 N CB 0.920 39.422 38.487 0.025 0.000 0.994 150 N HN 0.042 nan 8.380 nan 0.000 0.489 151 S N 0.879 116.410 115.700 -0.282 0.000 3.356 151 S HA -0.211 4.260 4.470 0.001 0.000 0.376 151 S C -0.002 173.934 174.600 -1.106 0.000 0.924 151 S CA 0.866 58.582 58.200 -0.807 0.000 1.316 151 S CB -1.096 61.584 63.200 -0.867 0.000 0.922 151 S HN 0.587 nan 8.310 nan 0.000 0.553 152 K N 0.677 120.784 120.400 -0.489 0.000 2.525 152 K HA 0.520 4.841 4.320 0.001 0.000 0.254 152 K C -0.808 175.838 176.600 0.077 0.000 0.934 152 K CA -0.792 55.396 56.287 -0.166 0.000 0.802 152 K CB 1.636 34.119 32.500 -0.027 0.000 1.295 152 K HN 0.101 nan 8.250 nan 0.000 0.433 153 V N 5.602 125.643 119.914 0.213 0.000 2.432 153 V HA 0.285 4.405 4.120 0.001 0.000 0.271 153 V C 0.013 176.167 176.094 0.100 0.000 1.046 153 V CA -0.489 61.922 62.300 0.185 0.000 0.945 153 V CB 0.680 32.686 31.823 0.305 0.000 0.992 153 V HN 0.605 nan 8.190 nan 0.000 0.471 154 L N 5.627 126.879 121.223 0.050 0.000 2.322 154 L HA 0.639 4.979 4.340 0.001 0.000 0.279 154 L C 0.159 177.056 176.870 0.046 0.000 1.036 154 L CA -0.780 54.080 54.840 0.032 0.000 0.807 154 L CB 1.460 43.534 42.059 0.025 0.000 1.226 154 L HN 0.438 nan 8.230 nan 0.000 0.433 155 K N 1.221 121.563 120.400 -0.096 0.000 2.185 155 K HA 0.290 4.610 4.320 0.001 0.000 0.240 155 K C 0.561 177.025 176.600 -0.227 0.000 0.983 155 K CA -0.826 55.367 56.287 -0.157 0.000 0.873 155 K CB 2.014 34.145 32.500 -0.615 0.000 1.118 155 K HN 0.353 nan 8.250 nan 0.000 0.441 156 L N 2.090 123.138 121.223 -0.292 0.000 2.081 156 L HA -0.233 4.108 4.340 0.001 0.000 0.212 156 L C 1.963 178.775 176.870 -0.096 0.000 1.080 156 L CA 1.973 56.462 54.840 -0.585 0.000 0.754 156 L CB -0.672 40.819 42.059 -0.947 0.000 0.893 156 L HN 0.733 nan 8.230 nan 0.000 0.433 157 Y N -3.050 117.422 120.300 0.287 0.000 2.680 157 Y HA 0.031 4.582 4.550 0.001 0.000 0.303 157 Y C 1.604 177.615 175.900 0.184 0.000 1.166 157 Y CA 0.381 58.695 58.100 0.356 0.000 1.344 157 Y CB -1.216 37.356 38.460 0.187 0.000 1.002 157 Y HN 0.191 nan 8.280 nan 0.000 0.537 158 D N 0.512 120.914 120.400 0.003 0.000 2.305 158 D HA 0.067 4.707 4.640 0.001 0.000 0.206 158 D C 1.798 178.194 176.300 0.160 0.000 0.974 158 D CA 0.900 54.968 54.000 0.112 0.000 0.871 158 D CB 0.185 40.993 40.800 0.014 0.000 0.947 158 D HN 0.515 nan 8.370 nan 0.000 0.516 159 I N 0.378 121.005 120.570 0.095 0.000 2.927 159 I HA 0.108 4.279 4.170 0.001 0.000 0.268 159 I C 0.961 177.178 176.117 0.167 0.000 1.153 159 I CA 0.320 61.678 61.300 0.096 0.000 1.459 159 I CB 0.363 38.380 38.000 0.028 0.000 1.149 159 I HN -0.137 nan 8.210 nan 0.000 0.443 160 I N -1.917 118.784 120.570 0.219 0.000 2.785 160 I HA 0.455 4.626 4.170 0.001 0.000 0.302 160 I C -0.746 175.575 176.117 0.340 0.000 1.069 160 I CA -1.035 60.435 61.300 0.284 0.000 1.045 160 I CB 1.761 39.903 38.000 0.236 0.000 1.236 160 I HN -0.167 nan 8.210 nan 0.000 0.429 161 K N 2.433 122.997 120.400 0.272 0.000 2.218 161 K HA 0.179 4.499 4.320 0.001 0.000 0.276 161 K C 0.335 176.950 176.600 0.025 0.000 1.022 161 K CA -0.453 55.919 56.287 0.142 0.000 0.946 161 K CB 1.250 33.864 32.500 0.191 0.000 1.000 161 K HN 0.533 nan 8.250 nan 0.000 0.468 162 E N 1.895 121.929 120.200 -0.276 0.000 2.169 162 E HA -0.243 4.107 4.350 0.001 0.000 0.202 162 E C 0.921 177.427 176.600 -0.156 0.000 1.016 162 E CA 1.674 57.781 56.400 -0.489 0.000 0.817 162 E CB -0.135 29.316 29.700 -0.416 0.000 0.736 162 E HN 0.542 nan 8.360 nan 0.000 0.462 163 E N -0.207 119.955 120.200 -0.063 0.000 2.510 163 E HA -0.032 4.319 4.350 0.001 0.000 0.202 163 E C 1.379 177.786 176.600 -0.322 0.000 1.072 163 E CA 0.810 57.193 56.400 -0.028 0.000 0.883 163 E CB -0.101 29.696 29.700 0.161 0.000 0.818 163 E HN 0.350 nan 8.360 nan 0.000 0.548 164 A N 0.317 122.811 122.820 -0.542 0.000 2.178 164 A HA -0.042 4.279 4.320 0.001 0.000 0.211 164 A C 1.942 179.245 177.584 -0.469 0.000 1.157 164 A CA 0.328 51.649 52.037 -1.193 0.000 0.780 164 A CB -0.068 18.420 19.000 -0.854 0.000 0.828 164 A HN 0.213 nan 8.150 nan 0.000 0.476 165 E N 0.522 120.663 120.200 -0.098 0.000 2.023 165 E HA -0.263 4.087 4.350 0.001 0.000 0.196 165 E C 1.109 177.657 176.600 -0.087 0.000 1.003 165 E CA 1.608 58.008 56.400 0.000 0.000 0.809 165 E CB -0.107 29.687 29.700 0.156 0.000 0.755 165 E HN 0.503 nan 8.360 nan 0.000 0.449 166 D N -0.424 119.928 120.400 -0.080 0.000 2.133 166 D HA -0.151 4.490 4.640 0.001 0.000 0.195 166 D C 1.937 178.194 176.300 -0.073 0.000 0.997 166 D CA 1.494 55.458 54.000 -0.060 0.000 0.840 166 D CB -0.563 40.220 40.800 -0.029 0.000 0.947 166 D HN 0.180 nan 8.370 nan 0.000 0.452 167 T N 0.584 115.075 114.554 -0.104 0.000 2.746 167 T HA -0.067 4.284 4.350 0.001 0.000 0.267 167 T C 2.174 176.823 174.700 -0.085 0.000 1.039 167 T CA 0.529 62.593 62.100 -0.061 0.000 1.142 167 T CB -0.137 68.714 68.868 -0.030 0.000 0.866 167 T HN 0.163 nan 8.240 nan 0.000 0.444 168 I N 0.366 120.853 120.570 -0.138 0.000 2.252 168 I HA -0.131 4.040 4.170 0.001 0.000 0.245 168 I C 2.496 178.526 176.117 -0.145 0.000 1.102 168 I CA 1.250 62.463 61.300 -0.145 0.000 1.385 168 I CB -0.178 37.705 38.000 -0.195 0.000 1.064 168 I HN 0.184 nan 8.210 nan 0.000 0.414 169 K N 0.085 120.405 120.400 -0.133 0.000 2.097 169 K HA -0.153 4.168 4.320 0.001 0.000 0.205 169 K C 2.319 178.828 176.600 -0.152 0.000 1.050 169 K CA 1.563 57.762 56.287 -0.147 0.000 0.938 169 K CB -0.231 32.204 32.500 -0.108 0.000 0.718 169 K HN 0.189 nan 8.250 nan 0.000 0.442 170 S N 1.463 117.098 115.700 -0.108 0.000 2.370 170 S HA -0.241 4.230 4.470 0.001 0.000 0.226 170 S C 1.826 176.364 174.600 -0.103 0.000 1.033 170 S CA 1.905 60.051 58.200 -0.090 0.000 1.011 170 S CB -0.338 62.831 63.200 -0.052 0.000 0.852 170 S HN 0.367 nan 8.310 nan 0.000 0.457 171 N N 0.431 119.071 118.700 -0.101 0.000 2.043 171 N HA -0.043 4.697 4.740 0.001 0.000 0.193 171 N C 1.780 177.202 175.510 -0.147 0.000 1.037 171 N CA 1.952 54.947 53.050 -0.093 0.000 0.851 171 N CB -0.356 38.086 38.487 -0.075 0.000 1.027 171 N HN 0.513 nan 8.380 nan 0.000 0.422 172 I N 0.466 120.886 120.570 -0.250 0.000 2.226 172 I HA -0.260 3.910 4.170 0.001 0.000 0.245 172 I C 1.947 177.790 176.117 -0.457 0.000 1.100 172 I CA 0.805 61.812 61.300 -0.487 0.000 1.374 172 I CB -0.228 37.330 38.000 -0.736 0.000 1.057 172 I HN 0.290 nan 8.210 nan 0.000 0.413 173 L N 0.229 121.258 121.223 -0.323 0.000 2.083 173 L HA -0.206 4.135 4.340 0.001 0.000 0.209 173 L C 2.644 179.408 176.870 -0.176 0.000 1.083 173 L CA 1.252 55.936 54.840 -0.260 0.000 0.752 173 L CB -0.696 41.254 42.059 -0.182 0.000 0.899 173 L HN 0.225 nan 8.230 nan 0.000 0.433 174 K N 0.079 120.404 120.400 -0.125 0.000 2.057 174 K HA -0.220 4.101 4.320 0.001 0.000 0.207 174 K C 2.018 178.592 176.600 -0.044 0.000 1.049 174 K CA 1.307 57.554 56.287 -0.066 0.000 0.931 174 K CB -0.271 32.203 32.500 -0.043 0.000 0.714 174 K HN 0.376 nan 8.250 nan 0.000 0.440 175 Q N 0.388 120.156 119.800 -0.053 0.000 2.226 175 Q HA -0.060 4.281 4.340 0.001 0.000 0.204 175 Q C 2.077 178.125 176.000 0.080 0.000 0.975 175 Q CA 0.909 56.735 55.803 0.039 0.000 0.866 175 Q CB 0.052 28.849 28.738 0.100 0.000 0.915 175 Q HN 0.291 nan 8.270 nan 0.000 0.440 176 I N 0.005 120.508 120.570 -0.111 0.000 2.339 176 I HA -0.178 3.993 4.170 0.001 0.000 0.245 176 I C 2.447 178.583 176.117 0.031 0.000 1.096 176 I CA 0.712 61.891 61.300 -0.202 0.000 1.408 176 I CB -0.214 37.399 38.000 -0.646 0.000 1.092 176 I HN 0.227 nan 8.210 nan 0.000 0.423 177 E N 0.991 121.177 120.200 -0.022 0.000 2.204 177 E HA -0.234 4.116 4.350 0.001 0.000 0.195 177 E C 1.942 178.574 176.600 0.054 0.000 0.990 177 E CA 1.081 57.492 56.400 0.020 0.000 0.821 177 E CB 0.061 29.753 29.700 -0.012 0.000 0.750 177 E HN 0.452 nan 8.360 nan 0.000 0.477 178 Q N 0.685 120.522 119.800 0.061 0.000 2.181 178 Q HA -0.133 4.208 4.340 0.001 0.000 0.205 178 Q C 0.895 176.943 176.000 0.081 0.000 0.980 178 Q CA 1.417 57.258 55.803 0.064 0.000 0.862 178 Q CB -0.215 28.563 28.738 0.067 0.000 0.905 178 Q HN 0.472 nan 8.270 nan 0.000 0.429 179 N N -0.323 118.456 118.700 0.132 0.000 2.636 179 N HA -0.011 4.729 4.740 0.001 0.000 0.287 179 N C 0.255 175.874 175.510 0.181 0.000 1.817 179 N CA -0.088 53.032 53.050 0.117 0.000 0.842 179 N CB -0.310 38.224 38.487 0.077 0.000 1.353 179 N HN 0.076 nan 8.380 nan 0.000 0.500 180 N N 1.095 119.909 118.700 0.190 0.000 2.258 180 N HA -0.242 4.499 4.740 0.001 0.000 0.187 180 N C 1.153 176.766 175.510 0.171 0.000 1.012 180 N CA 2.189 55.381 53.050 0.237 0.000 0.870 180 N CB -0.982 37.585 38.487 0.134 0.000 0.977 180 N HN 0.388 nan 8.380 nan 0.000 0.434 181 T N -2.706 111.900 114.554 0.087 0.000 2.996 181 T HA -0.104 4.247 4.350 0.001 0.000 0.271 181 T C 1.030 175.719 174.700 -0.018 0.000 1.126 181 T CA 1.307 63.431 62.100 0.040 0.000 1.103 181 T CB -0.101 68.779 68.868 0.020 0.000 0.870 181 T HN 0.193 nan 8.240 nan 0.000 0.528 182 D N -0.355 119.990 120.400 -0.091 0.000 2.366 182 D HA 0.244 4.885 4.640 0.001 0.000 0.205 182 D C 0.036 176.042 176.300 -0.490 0.000 1.022 182 D CA 0.217 54.019 54.000 -0.330 0.000 0.868 182 D CB 0.219 40.701 40.800 -0.530 0.000 0.953 182 D HN 0.401 nan 8.370 nan 0.000 0.514 183 F N -0.053 119.846 119.950 -0.086 0.000 2.518 183 F HA 0.354 4.882 4.527 0.001 0.000 0.338 183 F C 0.510 176.278 175.800 -0.054 0.000 1.065 183 F CA -1.126 56.786 58.000 -0.147 0.000 1.012 183 F CB 0.510 39.474 39.000 -0.059 0.000 1.297 183 F HN -0.320 nan 8.300 nan 0.000 0.489 184 F N 2.652 122.761 119.950 0.265 0.000 2.429 184 F HA 0.248 4.775 4.527 0.001 0.000 0.348 184 F C -1.083 174.794 175.800 0.129 0.000 1.109 184 F CA -2.650 55.445 58.000 0.159 0.000 1.232 184 F CB -0.056 39.030 39.000 0.144 0.000 1.157 184 F HN 0.204 nan 8.300 nan 0.000 0.564 185 P HA -0.204 nan 4.420 nan 0.000 0.218 185 P C 0.618 177.995 177.300 0.129 0.000 1.146 185 P CA 1.673 64.876 63.100 0.170 0.000 0.813 185 P CB 0.039 31.813 31.700 0.124 0.000 0.778 186 D N -0.837 119.654 120.400 0.152 0.000 2.328 186 D HA 0.104 4.745 4.640 0.001 0.000 0.221 186 D C 1.588 177.946 176.300 0.096 0.000 1.072 186 D CA 0.145 54.203 54.000 0.097 0.000 0.850 186 D CB -0.284 40.559 40.800 0.072 0.000 0.922 186 D HN 0.050 nan 8.370 nan 0.000 0.516 187 A N 1.400 124.296 122.820 0.127 0.000 1.859 187 A HA -0.037 4.284 4.320 0.001 0.000 0.217 187 A C -1.083 176.448 177.584 -0.089 0.000 1.198 187 A CA 0.760 52.819 52.037 0.037 0.000 0.629 187 A CB -1.695 17.297 19.000 -0.013 0.000 0.830 187 A HN 0.293 nan 8.150 nan 0.000 0.446 191 I N 2.214 122.730 120.570 -0.090 0.000 2.394 191 I HA -0.054 4.116 4.170 0.001 0.000 0.251 191 I C 2.247 178.324 176.117 -0.068 0.000 1.136 191 I CA 1.041 62.267 61.300 -0.123 0.000 1.425 191 I CB -0.750 37.090 38.000 -0.267 0.000 1.079 191 I HN 0.120 nan 8.210 nan 0.000 0.425 192 L N 0.009 121.196 121.223 -0.061 0.000 2.156 192 L HA -0.144 4.197 4.340 0.001 0.000 0.208 192 L C 2.462 179.325 176.870 -0.012 0.000 1.095 192 L CA 1.064 55.880 54.840 -0.039 0.000 0.770 192 L CB -0.401 41.635 42.059 -0.038 0.000 0.914 192 L HN 0.169 nan 8.230 nan 0.000 0.439 193 K N -0.342 120.058 120.400 0.001 0.000 2.167 193 K HA -0.069 4.252 4.320 0.001 0.000 0.203 193 K C 0.449 177.070 176.600 0.035 0.000 1.052 193 K CA 0.118 56.415 56.287 0.018 0.000 0.956 193 K CB 0.017 32.533 32.500 0.025 0.000 0.735 193 K HN 0.108 nan 8.250 nan 0.000 0.451 194 D N 1.676 122.106 120.400 0.050 0.000 2.472 194 D HA -0.102 4.538 4.640 0.001 0.000 0.237 194 D C -0.567 175.774 176.300 0.067 0.000 1.141 194 D CA 0.361 54.410 54.000 0.083 0.000 0.875 194 D CB 0.633 41.523 40.800 0.151 0.000 1.192 194 D HN -0.041 nan 8.370 nan 0.000 0.450 195 D N 4.343 124.785 120.400 0.069 0.000 2.468 195 D HA 0.034 4.675 4.640 0.001 0.000 0.218 195 D C 1.187 177.529 176.300 0.070 0.000 1.155 195 D CA -0.498 53.551 54.000 0.081 0.000 0.924 195 D CB 0.098 40.941 40.800 0.073 0.000 1.029 195 D HN 0.220 nan 8.370 nan 0.000 0.515 196 I N 2.623 123.222 120.570 0.049 0.000 2.248 196 I HA -0.251 3.920 4.170 0.001 0.000 0.248 196 I C 1.650 177.645 176.117 -0.202 0.000 1.107 196 I CA 0.934 62.179 61.300 -0.091 0.000 1.373 196 I CB -0.891 36.995 38.000 -0.189 0.000 1.055 196 I HN 0.374 nan 8.210 nan 0.000 0.418 197 F N 1.125 121.053 119.950 -0.037 0.000 2.771 197 F HA -0.080 4.448 4.527 0.001 0.000 0.299 197 F C 2.099 177.939 175.800 0.067 0.000 1.177 197 F CA 0.786 58.787 58.000 0.002 0.000 1.450 197 F CB -0.342 38.695 39.000 0.062 0.000 1.114 197 F HN 0.150 nan 8.300 nan 0.000 0.587 198 S N -1.876 113.895 115.700 0.119 0.000 2.780 198 S HA 0.293 4.763 4.470 0.001 0.000 0.248 198 S C 0.406 175.004 174.600 -0.004 0.000 1.036 198 S CA -0.714 57.545 58.200 0.098 0.000 1.061 198 S CB 0.075 63.329 63.200 0.089 0.000 1.037 198 S HN 0.070 nan 8.310 nan 0.000 0.584 199 R N 2.670 123.131 120.500 -0.064 0.000 2.490 199 R HA 0.362 4.703 4.340 0.001 0.000 0.278 199 R C -0.121 176.140 176.300 -0.066 0.000 1.069 199 R CA -0.091 55.917 56.100 -0.153 0.000 1.080 199 R CB 0.312 30.464 30.300 -0.247 0.000 1.030 199 R HN 0.226 nan 8.270 nan 0.000 0.491 200 E N 3.524 123.624 120.200 -0.167 0.000 2.398 200 E HA 0.146 4.497 4.350 0.001 0.000 0.263 200 E C -0.508 176.149 176.600 0.096 0.000 1.046 200 E CA 0.433 56.754 56.400 -0.132 0.000 0.908 200 E CB 0.420 29.850 29.700 -0.449 0.000 0.963 200 E HN 0.482 nan 8.360 nan 0.000 0.431 201 F N -2.076 117.804 119.950 -0.117 0.000 2.713 201 F HA 0.581 5.108 4.527 0.001 0.000 0.311 201 F C -0.795 174.991 175.800 -0.023 0.000 1.141 201 F CA -0.940 57.027 58.000 -0.055 0.000 0.939 201 F CB 1.183 40.127 39.000 -0.092 0.000 1.325 201 F HN 0.297 nan 8.300 nan 0.000 0.453 202 T N 0.245 114.797 114.554 -0.004 0.000 2.888 202 T HA 0.812 5.163 4.350 0.001 0.000 0.288 202 T C -1.224 173.565 174.700 0.148 0.000 1.063 202 T CA -0.859 61.206 62.100 -0.059 0.000 1.010 202 T CB 2.208 71.092 68.868 0.027 0.000 1.214 202 T HN 0.675 nan 8.240 nan 0.000 0.533 203 I N 0.628 121.312 120.570 0.191 0.000 2.828 203 I HA 0.758 4.929 4.170 0.001 0.000 0.302 203 I C -0.157 176.074 176.117 0.189 0.000 1.101 203 I CA -0.585 60.858 61.300 0.239 0.000 1.031 203 I CB 1.983 40.169 38.000 0.310 0.000 1.231 203 I HN 0.894 nan 8.210 nan 0.000 0.427 204 S N 2.669 118.443 115.700 0.123 0.000 2.607 204 S HA 0.326 4.796 4.470 0.001 0.000 0.273 204 S C 0.627 175.279 174.600 0.087 0.000 1.148 204 S CA -0.501 57.766 58.200 0.111 0.000 0.833 204 S CB 1.869 65.161 63.200 0.153 0.000 1.130 204 S HN 0.643 nan 8.310 nan 0.000 0.470 205 K N 1.277 121.709 120.400 0.053 0.000 2.147 205 K HA -0.089 4.231 4.320 0.001 0.000 0.205 205 K C 0.691 177.454 176.600 0.271 0.000 1.049 205 K CA 1.858 58.204 56.287 0.098 0.000 0.936 205 K CB -0.476 32.132 32.500 0.179 0.000 0.722 205 K HN 0.642 nan 8.250 nan 0.000 0.446 206 D N -0.289 120.232 120.400 0.202 0.000 2.224 206 D HA 0.012 4.652 4.640 0.001 0.000 0.205 206 D C 1.069 177.377 176.300 0.013 0.000 0.965 206 D CA 1.151 55.238 54.000 0.146 0.000 0.852 206 D CB 0.519 41.365 40.800 0.076 0.000 0.947 206 D HN 0.433 nan 8.370 nan 0.000 0.494 207 G N -0.474 108.202 108.800 -0.207 0.000 2.335 207 G HA2 0.276 4.237 3.960 0.001 0.000 0.291 207 G HA3 0.276 4.237 3.960 0.001 0.000 0.291 207 G C -1.954 172.363 174.900 -0.972 0.000 1.261 207 G CA -0.818 43.661 45.100 -1.036 0.000 0.871 207 G HN 0.105 nan 8.290 nan 0.000 0.491 208 L N 0.254 120.825 121.223 -1.087 0.000 2.309 208 L HA 0.769 5.110 4.340 0.001 0.000 0.282 208 L C -1.035 175.690 176.870 -0.241 0.000 1.036 208 L CA -0.959 53.516 54.840 -0.609 0.000 0.806 208 L CB 1.129 42.777 42.059 -0.685 0.000 1.220 208 L HN 0.380 nan 8.230 nan 0.000 0.429 209 I N 6.198 126.745 120.570 -0.038 0.000 2.390 209 I HA 0.327 4.498 4.170 0.001 0.000 0.283 209 I C 0.230 176.425 176.117 0.130 0.000 1.016 209 I CA -0.168 61.155 61.300 0.038 0.000 1.151 209 I CB 1.039 39.068 38.000 0.048 0.000 1.293 209 I HN 0.361 nan 8.210 nan 0.000 0.458 213 P HA 0.362 nan 4.420 nan 0.000 0.310 213 P C -0.872 176.502 177.300 0.125 0.000 1.309 213 P CA -0.356 62.961 63.100 0.361 0.000 0.769 213 P CB 1.241 33.223 31.700 0.469 0.000 1.327 214 H N -2.444 116.693 119.070 0.111 0.000 2.660 214 H HA 0.121 4.678 4.556 0.001 0.000 0.374 214 H C 0.126 175.523 175.328 0.114 0.000 1.291 214 H CA 0.972 56.955 56.048 -0.109 0.000 1.437 214 H CB -0.362 29.174 29.762 -0.377 0.000 1.509 214 H HN 0.488 nan 8.280 nan 0.000 0.614 215 Y N -1.897 118.623 120.300 0.367 0.000 4.776 215 Y HA -0.399 4.152 4.550 0.001 0.000 0.268 215 Y C 1.373 177.538 175.900 0.440 0.000 0.987 215 Y CA 1.133 59.500 58.100 0.446 0.000 1.944 215 Y CB -1.308 37.381 38.460 0.382 0.000 1.281 215 Y HN 0.617 nan 8.280 nan 0.000 0.480 216 D N 0.281 120.947 120.400 0.444 0.000 2.137 216 D HA 0.025 4.666 4.640 0.001 0.000 0.202 216 D C 1.831 178.334 176.300 0.340 0.000 0.970 216 D CA 1.734 55.963 54.000 0.382 0.000 0.837 216 D CB -0.058 40.973 40.800 0.386 0.000 0.981 216 D HN 0.471 nan 8.370 nan 0.000 0.475 217 L N -1.491 119.874 121.223 0.237 0.000 2.878 217 L HA 0.561 4.902 4.340 0.001 0.000 0.253 217 L C 0.352 177.200 176.870 -0.037 0.000 1.135 217 L CA -0.295 54.649 54.840 0.174 0.000 0.943 217 L CB 0.720 42.842 42.059 0.105 0.000 1.307 217 L HN -0.103 nan 8.230 nan 0.000 0.545 218 A N 0.114 122.679 122.820 -0.424 0.000 2.601 218 A HA 0.710 5.030 4.320 0.001 0.000 0.291 218 A C -2.878 174.132 177.584 -0.956 0.000 1.075 218 A CA -0.939 50.442 52.037 -1.093 0.000 0.671 218 A CB 0.948 19.609 19.000 -0.565 0.000 1.277 218 A HN -0.223 nan 8.150 nan 0.000 0.417 219 P HA 0.044 nan 4.420 nan 0.000 0.272 219 P C 0.246 177.482 177.300 -0.107 0.000 1.223 219 P CA 0.276 63.361 63.100 -0.024 0.000 0.784 219 P CB 0.415 32.201 31.700 0.143 0.000 0.923 220 Y N 2.965 123.083 120.300 -0.304 0.000 2.228 220 Y HA -0.295 4.256 4.550 0.001 0.000 0.285 220 Y C 2.398 178.227 175.900 -0.118 0.000 1.178 220 Y CA 2.315 60.207 58.100 -0.347 0.000 1.202 220 Y CB -0.554 37.615 38.460 -0.484 0.000 0.974 220 Y HN 0.464 nan 8.280 nan 0.000 0.527 221 A N -1.064 121.858 122.820 0.171 0.000 1.969 221 A HA -0.158 4.163 4.320 0.001 0.000 0.218 221 A C 2.354 179.908 177.584 -0.051 0.000 1.169 221 A CA 1.742 53.838 52.037 0.098 0.000 0.635 221 A CB -0.946 18.106 19.000 0.087 0.000 0.810 221 A HN 0.465 nan 8.150 nan 0.000 0.445 222 S N -1.207 114.414 115.700 -0.133 0.000 2.419 222 S HA 0.325 4.796 4.470 0.001 0.000 0.233 222 S C 1.187 175.630 174.600 -0.262 0.000 1.016 222 S CA 0.979 59.038 58.200 -0.235 0.000 0.974 222 S CB -0.496 62.491 63.200 -0.356 0.000 0.786 222 S HN 1.705 nan 8.310 nan 0.000 0.492 226 E N 1.518 121.440 120.200 -0.463 0.000 2.256 226 E HA 0.559 4.910 4.350 0.001 0.000 0.268 226 E C -1.274 175.029 176.600 -0.495 0.000 0.877 226 E CA -0.564 55.671 56.400 -0.274 0.000 0.757 226 E CB 1.864 31.481 29.700 -0.139 0.000 1.183 226 E HN 0.203 nan 8.360 nan 0.000 0.418 227 F N 1.498 121.509 119.950 0.102 0.000 2.449 227 F HA 0.297 4.825 4.527 0.001 0.000 0.342 227 F C 0.085 175.884 175.800 -0.000 0.000 1.127 227 F CA -0.913 57.114 58.000 0.046 0.000 0.975 227 F CB 1.259 40.283 39.000 0.039 0.000 1.146 227 F HN 0.144 nan 8.300 nan 0.000 0.444 228 V N 5.145 125.127 119.914 0.114 0.000 2.649 228 V HA 0.340 4.461 4.120 0.001 0.000 0.292 228 V C 0.086 176.166 176.094 -0.022 0.000 1.055 228 V CA -0.395 61.912 62.300 0.011 0.000 1.023 228 V CB 1.349 33.164 31.823 -0.014 0.000 0.992 228 V HN 0.420 nan 8.190 nan 0.000 0.480 229 I N 5.482 125.973 120.570 -0.132 0.000 2.476 229 I HA 0.359 4.530 4.170 0.001 0.000 0.281 229 I C -2.648 173.301 176.117 -0.279 0.000 1.040 229 I CA -2.202 58.997 61.300 -0.169 0.000 1.094 229 I CB 1.697 39.580 38.000 -0.195 0.000 1.219 229 I HN 0.400 nan 8.210 nan 0.000 0.450 230 P HA -0.002 nan 4.420 nan 0.000 0.266 230 P C 0.546 177.782 177.300 -0.108 0.000 1.195 230 P CA 0.344 63.364 63.100 -0.134 0.000 0.768 230 P CB 0.563 32.248 31.700 -0.025 0.000 0.838 231 W N 2.305 123.608 121.300 0.005 0.000 2.335 231 W HA -0.232 4.430 4.660 0.003 0.000 0.311 231 W C 2.243 178.771 176.519 0.015 0.000 1.213 231 W CA 1.079 58.424 57.345 -0.001 0.000 1.274 231 W CB -0.759 28.688 29.460 -0.023 0.000 1.148 231 W HN 0.450 nan 8.180 nan 0.000 0.498 232 N N 1.242 120.092 118.700 0.250 0.000 2.272 232 N HA -0.174 4.567 4.740 0.001 0.000 0.185 232 N C 1.559 177.144 175.510 0.126 0.000 1.014 232 N CA 2.030 55.172 53.050 0.153 0.000 0.870 232 N CB -1.453 37.095 38.487 0.101 0.000 0.975 232 N HN 0.315 nan 8.380 nan 0.000 0.433 233 V N -0.674 119.310 119.914 0.117 0.000 3.141 233 V HA 0.058 4.178 4.120 0.001 0.000 0.265 233 V C 1.797 178.002 176.094 0.184 0.000 1.126 233 V CA 0.988 63.353 62.300 0.108 0.000 1.141 233 V CB -0.827 31.033 31.823 0.061 0.000 0.743 233 V HN 0.495 nan 8.190 nan 0.000 0.492 234 I N -2.985 117.727 120.570 0.238 0.000 4.442 234 I HA 0.416 4.586 4.170 0.001 0.000 0.331 234 I C 1.810 178.159 176.117 0.388 0.000 1.364 234 I CA 0.596 62.135 61.300 0.399 0.000 1.207 234 I CB 0.084 38.254 38.000 0.283 0.000 1.298 234 I HN 0.259 nan 8.210 nan 0.000 0.463 235 E N 3.318 123.670 120.200 0.253 0.000 2.108 235 E HA -0.351 4.000 4.350 0.001 0.000 0.203 235 E C 1.996 178.631 176.600 0.059 0.000 1.022 235 E CA 2.643 59.135 56.400 0.154 0.000 0.823 235 E CB -0.310 29.444 29.700 0.090 0.000 0.744 235 E HN 0.597 nan 8.360 nan 0.000 0.456 236 K N -0.897 119.460 120.400 -0.071 0.000 2.228 236 K HA -0.180 4.141 4.320 0.001 0.000 0.205 236 K C 0.558 176.940 176.600 -0.363 0.000 1.045 236 K CA 1.615 57.712 56.287 -0.316 0.000 0.931 236 K CB -0.288 31.849 32.500 -0.604 0.000 0.727 236 K HN 0.310 nan 8.250 nan 0.000 0.458 237 F N 0.604 120.594 119.950 0.068 0.000 2.684 237 F HA 0.235 4.762 4.527 0.001 0.000 0.298 237 F C -0.188 175.665 175.800 0.088 0.000 1.120 237 F CA -0.981 57.065 58.000 0.077 0.000 1.332 237 F CB 0.178 39.238 39.000 0.100 0.000 0.986 237 F HN -0.161 nan 8.300 nan 0.000 0.524 238 L N 1.444 122.789 121.223 0.202 0.000 2.439 238 L HA 0.162 4.503 4.340 0.001 0.000 0.269 238 L C 1.024 177.968 176.870 0.124 0.000 1.179 238 L CA 0.198 55.126 54.840 0.147 0.000 0.828 238 L CB 0.689 42.783 42.059 0.058 0.000 1.106 238 L HN 0.265 nan 8.230 nan 0.000 0.467 239 K N 2.710 123.197 120.400 0.145 0.000 2.477 239 K HA 0.229 4.550 4.320 0.001 0.000 0.208 239 K C -0.653 176.050 176.600 0.170 0.000 1.117 239 K CA -0.170 56.197 56.287 0.134 0.000 1.039 239 K CB 1.059 33.652 32.500 0.154 0.000 0.937 239 K HN 0.500 nan 8.250 nan 0.000 0.570 240 Y N 0.619 120.914 120.300 -0.008 0.000 2.620 240 Y HA 0.079 4.630 4.550 0.002 0.000 0.331 240 Y C -1.406 174.433 175.900 -0.101 0.000 1.173 240 Y CA -1.221 56.859 58.100 -0.033 0.000 1.076 240 Y CB 1.750 40.211 38.460 0.001 0.000 1.336 240 Y HN -0.088 nan 8.280 nan 0.000 0.459 241 D N 1.983 122.667 120.400 0.472 0.000 2.362 241 D HA 0.178 4.819 4.640 0.001 0.000 0.238 241 D C 0.224 176.398 176.300 -0.210 0.000 1.212 241 D CA 1.008 55.048 54.000 0.067 0.000 0.902 241 D CB 0.747 41.606 40.800 0.099 0.000 1.180 241 D HN 0.400 nan 8.370 nan 0.000 0.445 242 I N 0.399 120.799 120.570 -0.282 0.000 4.338 242 I HA 0.106 4.277 4.170 0.001 0.000 0.329 242 I C 1.206 177.134 176.117 -0.315 0.000 1.378 242 I CA 0.027 61.043 61.300 -0.473 0.000 1.170 242 I CB 0.086 37.797 38.000 -0.481 0.000 1.206 242 I HN 0.350 nan 8.210 nan 0.000 0.432 243 L N -1.192 119.918 121.223 -0.187 0.000 2.567 243 L HA 0.290 4.631 4.340 0.001 0.000 0.225 243 L C 1.498 178.325 176.870 -0.072 0.000 1.119 243 L CA 0.631 55.403 54.840 -0.113 0.000 0.871 243 L CB 0.075 42.090 42.059 -0.073 0.000 1.036 243 L HN 0.015 nan 8.230 nan 0.000 0.459 244 S N 0.284 115.929 115.700 -0.092 0.000 2.522 244 S HA 0.071 4.542 4.470 0.001 0.000 0.227 244 S C 1.599 176.190 174.600 -0.016 0.000 0.986 244 S CA 0.521 58.712 58.200 -0.014 0.000 0.929 244 S CB -0.015 63.191 63.200 0.009 0.000 0.769 244 S HN 0.307 nan 8.310 nan 0.000 0.529 245 L N 0.864 122.000 121.223 -0.145 0.000 2.298 245 L HA 0.279 4.620 4.340 0.001 0.000 0.209 245 L C 0.187 177.080 176.870 0.038 0.000 1.084 245 L CA 0.660 55.416 54.840 -0.141 0.000 0.816 245 L CB -0.889 40.945 42.059 -0.375 0.000 0.967 245 L HN 0.310 nan 8.230 nan 0.000 0.460 246 L N -1.796 119.427 121.223 0.000 0.000 2.385 246 L HA 0.245 4.586 4.340 0.001 0.000 0.281 246 L C 1.023 177.939 176.870 0.076 0.000 1.106 246 L CA 0.213 55.079 54.840 0.043 0.000 0.856 246 L CB -0.305 41.756 42.059 0.003 0.000 1.186 246 L HN 0.000 nan 8.230 nan 0.000 0.453 247 K N 1.545 122.010 120.400 0.108 0.000 2.365 247 K HA 0.001 4.321 4.320 0.001 0.000 0.199 247 K C 0.394 177.040 176.600 0.077 0.000 1.045 247 K CA 1.036 57.382 56.287 0.098 0.000 0.962 247 K CB 0.151 32.709 32.500 0.096 0.000 0.759 247 K HN 0.818 nan 8.250 nan 0.000 0.469 248 E N -0.423 119.826 120.200 0.081 0.000 2.246 248 E HA 0.193 4.543 4.350 0.001 0.000 0.266 248 E C -0.248 176.409 176.600 0.096 0.000 0.880 248 E CA -0.537 55.919 56.400 0.094 0.000 0.762 248 E CB 1.755 31.523 29.700 0.114 0.000 1.180 248 E HN 0.118 nan 8.360 nan 0.000 0.416 249 G N 2.705 111.545 108.800 0.068 0.000 3.088 249 G HA2 0.189 4.150 3.960 0.001 0.000 0.217 249 G HA3 0.189 4.150 3.960 0.001 0.000 0.217 249 G C -0.104 174.794 174.900 -0.003 0.000 1.159 249 G CA 0.296 45.383 45.100 -0.022 0.000 0.760 249 G HN 0.644 nan 8.290 nan 0.000 0.550 250 H N 0.000 119.076 119.070 0.010 0.000 2.539 250 H HA 0.000 4.557 4.556 0.001 0.000 0.296 250 H CA 0.000 56.054 56.048 0.010 0.000 1.023 250 H CB 0.000 29.766 29.762 0.007 0.000 1.292 250 H HN 0.000 nan 8.280 nan 0.000 0.496