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 3a2i_1_A DATA FIRST_RESID 118 DATA SEQUENCE DSLRPKLSEE QQRIIAILLD AHHKTYDPTY SDFCQFRPPV RVNDGXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXSV DATA SEQUENCE TLELSQLSML PHLADLVSYS IQKVIGFAKM IPGFRDLTSE DQIVLLKSSA DATA SEQUENCE IEVIMLRSNE SFTMDDMSWT CGNQDYKYRV SDVTKAGFSL ELIEPLIKFQ DATA SEQUENCE VGLKKLNLHE EEHVLLMAIC IVSPDRPGVQ DAALIEAIQD RLSNTLQTYI DATA SEQUENCE RCRHPPPGSH LLYAKMIQKL ADLRSLNEEH SKQYRCLSFQ PECSMKLTPL DATA SEQUENCE VLEVFG 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 118 D HA 0.000 nan 4.640 nan 0.000 0.175 118 D C 0.000 176.296 176.300 -0.006 0.000 2.045 118 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 118 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 119 S N 1.566 117.261 115.700 -0.007 0.000 2.516 119 S HA 0.297 4.767 4.470 -0.000 0.000 0.282 119 S C 0.414 175.006 174.600 -0.014 0.000 1.286 119 S CA -0.152 58.041 58.200 -0.011 0.000 1.066 119 S CB 0.119 63.313 63.200 -0.011 0.000 0.884 119 S HN 0.084 nan 8.310 nan 0.000 0.491 120 L N 4.272 125.486 121.223 -0.016 0.000 2.452 120 L HA 0.326 4.666 4.340 -0.000 0.000 0.267 120 L C 1.058 177.914 176.870 -0.023 0.000 1.188 120 L CA 0.238 55.067 54.840 -0.018 0.000 0.821 120 L CB 0.309 42.358 42.059 -0.018 0.000 1.102 120 L HN 0.504 nan 8.230 nan 0.000 0.470 121 R N 2.392 122.878 120.500 -0.024 0.000 2.651 121 R HA 0.294 4.634 4.340 -0.000 0.000 0.282 121 R C -2.289 173.994 176.300 -0.028 0.000 1.565 121 R CA -1.489 54.593 56.100 -0.030 0.000 1.661 121 R CB 0.438 30.720 30.300 -0.031 0.000 1.189 121 R HN 0.436 nan 8.270 nan 0.000 0.621 122 P HA 0.091 nan 4.420 nan 0.000 0.272 122 P C -0.506 176.782 177.300 -0.021 0.000 1.223 122 P CA -0.263 62.825 63.100 -0.021 0.000 0.784 122 P CB 1.114 32.802 31.700 -0.020 0.000 0.923 123 K N 0.805 121.197 120.400 -0.014 0.000 2.219 123 K HA 0.270 4.590 4.320 -0.000 0.000 0.258 123 K C 0.161 176.761 176.600 0.001 0.000 1.008 123 K CA -0.560 55.722 56.287 -0.009 0.000 0.928 123 K CB 0.126 32.624 32.500 -0.004 0.000 0.983 123 K HN 0.365 nan 8.250 nan 0.000 0.484 124 L N 2.188 123.419 121.223 0.012 0.000 2.410 124 L HA 0.045 4.385 4.340 -0.000 0.000 0.273 124 L C 0.551 177.435 176.870 0.024 0.000 1.152 124 L CA -0.164 54.693 54.840 0.030 0.000 0.855 124 L CB 0.776 42.871 42.059 0.061 0.000 1.129 124 L HN 0.717 nan 8.230 nan 0.000 0.463 125 S N 1.374 117.086 115.700 0.020 0.000 2.584 125 S HA 0.072 4.542 4.470 -0.000 0.000 0.270 125 S C 0.906 175.518 174.600 0.022 0.000 1.346 125 S CA -0.628 57.582 58.200 0.016 0.000 1.018 125 S CB 0.931 64.138 63.200 0.011 0.000 0.899 125 S HN 0.703 nan 8.310 nan 0.000 0.542 126 E N 0.520 120.730 120.200 0.018 0.000 2.130 126 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 126 E C 1.930 178.542 176.600 0.020 0.000 0.998 126 E CA 1.417 57.828 56.400 0.020 0.000 0.806 126 E CB -0.090 29.619 29.700 0.016 0.000 0.738 126 E HN 0.863 nan 8.360 nan 0.000 0.459 127 E N 0.700 120.910 120.200 0.016 0.000 2.072 127 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 127 E C 2.047 178.658 176.600 0.018 0.000 0.985 127 E CA 0.948 57.357 56.400 0.015 0.000 0.801 127 E CB 0.110 29.817 29.700 0.010 0.000 0.750 127 E HN 0.296 nan 8.360 nan 0.000 0.452 128 Q N 0.078 119.891 119.800 0.022 0.000 2.084 128 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 128 Q C 2.325 178.349 176.000 0.040 0.000 0.978 128 Q CA 1.383 57.204 55.803 0.029 0.000 0.844 128 Q CB -0.039 28.720 28.738 0.034 0.000 0.898 128 Q HN 0.356 nan 8.270 nan 0.000 0.426 129 Q N 0.209 120.036 119.800 0.045 0.000 2.061 129 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 129 Q C 2.168 178.194 176.000 0.043 0.000 0.984 129 Q CA 1.246 57.082 55.803 0.054 0.000 0.846 129 Q CB -0.152 28.616 28.738 0.050 0.000 0.902 129 Q HN 0.233 nan 8.270 nan 0.000 0.421 130 R N 0.479 120.999 120.500 0.032 0.000 2.096 130 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 130 R C 2.146 178.459 176.300 0.022 0.000 1.127 130 R CA 1.031 57.147 56.100 0.027 0.000 0.968 130 R CB -0.164 30.149 30.300 0.021 0.000 0.861 130 R HN 0.253 nan 8.270 nan 0.000 0.440 131 I N 0.599 121.179 120.570 0.017 0.000 2.179 131 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 131 I C 2.148 178.267 176.117 0.003 0.000 1.088 131 I CA 1.338 62.642 61.300 0.006 0.000 1.357 131 I CB -0.140 37.862 38.000 0.003 0.000 1.051 131 I HN 0.189 nan 8.210 nan 0.000 0.409 132 I N 0.534 121.109 120.570 0.007 0.000 2.226 132 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 132 I C 2.782 178.911 176.117 0.020 0.000 1.100 132 I CA 1.333 62.629 61.300 -0.006 0.000 1.374 132 I CB -0.624 37.366 38.000 -0.017 0.000 1.057 132 I HN 0.187 nan 8.210 nan 0.000 0.413 133 A N 1.359 124.202 122.820 0.038 0.000 1.851 133 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 133 A C 2.343 179.961 177.584 0.057 0.000 1.195 133 A CA 1.813 53.883 52.037 0.056 0.000 0.622 133 A CB -1.004 18.027 19.000 0.053 0.000 0.831 133 A HN 0.375 nan 8.150 nan 0.000 0.444 134 I N -0.389 120.203 120.570 0.036 0.000 2.151 134 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 134 I C 2.477 178.612 176.117 0.029 0.000 1.080 134 I CA 1.406 62.721 61.300 0.026 0.000 1.339 134 I CB -0.354 37.647 38.000 0.001 0.000 1.039 134 I HN 0.329 nan 8.210 nan 0.000 0.409 135 L N -0.107 121.130 121.223 0.023 0.000 2.027 135 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 135 L C 2.552 179.504 176.870 0.136 0.000 1.074 135 L CA 1.297 56.173 54.840 0.060 0.000 0.745 135 L CB -0.553 41.530 42.059 0.040 0.000 0.898 135 L HN 0.240 nan 8.230 nan 0.000 0.433 136 L N -0.108 121.158 121.223 0.072 0.000 2.013 136 L HA -0.293 4.046 4.340 -0.000 0.000 0.212 136 L C 2.333 179.236 176.870 0.056 0.000 1.073 136 L CA 1.752 56.606 54.840 0.023 0.000 0.753 136 L CB -0.607 41.503 42.059 0.084 0.000 0.890 136 L HN 0.348 nan 8.230 nan 0.000 0.432 137 D N -0.164 120.332 120.400 0.160 0.000 2.104 137 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 137 D C 2.115 178.519 176.300 0.173 0.000 0.994 137 D CA 1.481 55.601 54.000 0.200 0.000 0.830 137 D CB 0.083 40.964 40.800 0.134 0.000 0.959 137 D HN 0.276 nan 8.370 nan 0.000 0.452 138 A N -0.616 122.301 122.820 0.162 0.000 1.908 138 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 138 A C 2.204 179.981 177.584 0.322 0.000 1.181 138 A CA 2.148 54.310 52.037 0.209 0.000 0.627 138 A CB -1.238 17.847 19.000 0.143 0.000 0.818 138 A HN 0.536 nan 8.150 nan 0.000 0.445 139 H N -0.777 118.412 119.070 0.199 0.000 2.353 139 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 139 H C 1.843 177.180 175.328 0.015 0.000 1.090 139 H CA 2.271 58.322 56.048 0.006 0.000 1.327 139 H CB -0.461 29.184 29.762 -0.195 0.000 1.383 139 H HN 0.738 nan 8.280 nan 0.000 0.508 140 H N -0.407 118.700 119.070 0.062 0.000 2.456 140 H HA -0.014 4.542 4.556 0.001 0.000 0.296 140 H C 1.829 177.153 175.328 -0.006 0.000 1.079 140 H CA 1.133 57.177 56.048 -0.006 0.000 1.322 140 H CB 0.264 30.057 29.762 0.052 0.000 1.388 140 H HN 0.320 nan 8.280 nan 0.000 0.538 141 K N -0.167 120.312 120.400 0.131 0.000 2.365 141 K HA -0.007 4.313 4.320 -0.000 0.000 0.197 141 K C 1.436 178.068 176.600 0.053 0.000 1.042 141 K CA 1.423 57.762 56.287 0.088 0.000 0.987 141 K CB 0.523 33.078 32.500 0.092 0.000 0.779 141 K HN 0.381 nan 8.250 nan 0.000 0.484 142 T N -3.437 111.138 114.554 0.036 0.000 2.975 142 T HA 0.061 4.411 4.350 -0.000 0.000 0.257 142 T C -0.169 174.524 174.700 -0.011 0.000 1.003 142 T CA -0.373 61.736 62.100 0.015 0.000 0.932 142 T CB -0.037 68.877 68.868 0.076 0.000 1.087 142 T HN 0.037 nan 8.240 nan 0.000 0.512 143 Y N 2.575 122.739 120.300 -0.227 0.000 2.388 143 Y HA 0.519 5.069 4.550 -0.001 0.000 0.328 143 Y C -0.926 174.906 175.900 -0.114 0.000 0.963 143 Y CA -1.807 56.172 58.100 -0.202 0.000 1.240 143 Y CB 0.962 39.123 38.460 -0.498 0.000 1.118 143 Y HN -0.021 nan 8.280 nan 0.000 0.484 144 D N 8.605 128.832 120.400 -0.287 0.000 2.344 144 D HA 0.143 4.783 4.640 -0.000 0.000 0.253 144 D C -1.767 174.181 176.300 -0.588 0.000 1.255 144 D CA -2.228 51.611 54.000 -0.268 0.000 0.894 144 D CB 1.481 42.208 40.800 -0.122 0.000 1.067 144 D HN 0.358 nan 8.370 nan 0.000 0.492 145 P HA -0.064 nan 4.420 nan 0.000 0.233 145 P C 0.936 177.681 177.300 -0.925 0.000 1.167 145 P CA 0.715 63.550 63.100 -0.441 0.000 0.770 145 P CB 0.141 31.808 31.700 -0.056 0.000 0.837 146 T N -5.283 108.839 114.554 -0.720 0.000 3.051 146 T HA -0.031 4.319 4.350 -0.000 0.000 0.255 146 T C 0.607 174.972 174.700 -0.557 0.000 1.085 146 T CA -0.044 61.737 62.100 -0.531 0.000 1.109 146 T CB -1.157 67.555 68.868 -0.260 0.000 0.921 146 T HN 0.055 nan 8.240 nan 0.000 0.488 147 Y N 1.549 121.638 120.300 -0.351 0.000 3.790 147 Y HA -0.250 4.300 4.550 -0.001 0.000 0.226 147 Y C 1.525 177.099 175.900 -0.544 0.000 1.257 147 Y CA 0.215 57.896 58.100 -0.699 0.000 1.765 147 Y CB -2.975 34.743 38.460 -1.236 0.000 1.552 147 Y HN 0.522 nan 8.280 nan 0.000 0.650 148 S N -2.348 113.229 115.700 -0.204 0.000 2.593 148 S HA -0.008 4.462 4.470 -0.000 0.000 0.217 148 S C 1.092 175.604 174.600 -0.147 0.000 0.966 148 S CA 0.517 58.615 58.200 -0.170 0.000 0.914 148 S CB 0.267 63.392 63.200 -0.125 0.000 0.776 148 S HN 0.495 nan 8.310 nan 0.000 0.523 149 D N 0.619 120.944 120.400 -0.124 0.000 2.346 149 D HA 0.163 4.803 4.640 -0.000 0.000 0.206 149 D C 0.825 176.751 176.300 -0.623 0.000 1.001 149 D CA 0.279 54.118 54.000 -0.268 0.000 0.871 149 D CB -0.189 40.447 40.800 -0.272 0.000 0.943 149 D HN 0.351 nan 8.370 nan 0.000 0.518 150 F N 1.479 120.865 119.950 -0.940 0.000 2.250 150 F HA -0.163 4.364 4.527 -0.000 0.000 0.301 150 F C 2.551 177.840 175.800 -0.852 0.000 1.077 150 F CA 0.447 57.678 58.000 -1.282 0.000 1.348 150 F CB -0.984 37.540 39.000 -0.794 0.000 1.040 150 F HN 0.155 nan 8.300 nan 0.000 0.509 151 C N -1.326 117.773 119.300 -0.336 0.000 2.481 151 C HA -0.029 4.431 4.460 -0.000 0.000 0.275 151 C C 2.200 177.170 174.990 -0.033 0.000 1.419 151 C CA -0.011 58.995 59.018 -0.020 0.000 1.773 151 C CB -1.609 26.140 27.740 0.016 0.000 1.862 151 C HN 0.456 nan 8.230 nan 0.000 0.530 152 Q N 0.200 119.884 119.800 -0.193 0.000 2.378 152 Q HA 0.203 4.543 4.340 -0.000 0.000 0.205 152 Q C 0.440 176.512 176.000 0.119 0.000 0.954 152 Q CA 0.422 56.193 55.803 -0.053 0.000 0.901 152 Q CB -0.044 28.654 28.738 -0.067 0.000 0.981 152 Q HN 0.795 nan 8.270 nan 0.000 0.483 153 F N 0.979 120.953 119.950 0.041 0.000 2.440 153 F HA 0.142 4.669 4.527 0.000 0.000 0.323 153 F C 0.951 176.844 175.800 0.155 0.000 1.192 153 F CA -1.075 56.951 58.000 0.045 0.000 1.252 153 F CB 0.431 39.396 39.000 -0.058 0.000 1.214 153 F HN -0.138 nan 8.300 nan 0.000 0.578 154 R N 2.069 122.778 120.500 0.349 0.000 2.538 154 R HA 0.071 4.411 4.340 -0.000 0.000 0.282 154 R C -2.325 174.184 176.300 0.349 0.000 1.009 154 R CA -1.333 54.923 56.100 0.261 0.000 1.063 154 R CB -0.279 30.123 30.300 0.170 0.000 0.945 154 R HN 0.206 nan 8.270 nan 0.000 0.414 155 P HA 0.046 nan 4.420 nan 0.000 0.268 155 P C -2.475 174.814 177.300 -0.019 0.000 1.205 155 P CA -1.303 61.848 63.100 0.086 0.000 0.771 155 P CB 0.188 31.912 31.700 0.040 0.000 0.858 156 P HA 0.096 nan 4.420 nan 0.000 0.276 156 P C -0.682 176.559 177.300 -0.099 0.000 1.230 156 P CA 0.107 63.055 63.100 -0.253 0.000 0.776 156 P CB 0.532 31.950 31.700 -0.469 0.000 0.888 157 V N 5.280 125.184 119.914 -0.017 0.000 2.487 157 V HA 0.429 4.549 4.120 -0.000 0.000 0.298 157 V C 0.474 176.576 176.094 0.013 0.000 1.028 157 V CA -0.626 61.671 62.300 -0.005 0.000 0.860 157 V CB 1.669 33.501 31.823 0.014 0.000 0.991 157 V HN 0.437 nan 8.190 nan 0.000 0.427 158 R N 3.031 123.532 120.500 0.002 0.000 2.320 158 R HA 0.632 4.972 4.340 -0.000 0.000 0.319 158 R C -0.387 175.921 176.300 0.013 0.000 0.969 158 R CA -0.445 55.665 56.100 0.016 0.000 0.857 158 R CB 1.956 32.262 30.300 0.009 0.000 1.160 158 R HN 0.725 nan 8.270 nan 0.000 0.491 159 V N -0.266 119.661 119.914 0.021 0.000 3.369 159 V HA 0.400 4.520 4.120 -0.000 0.000 0.309 159 V C 0.166 176.271 176.094 0.018 0.000 1.069 159 V CA -1.218 61.092 62.300 0.017 0.000 1.042 159 V CB 1.153 32.986 31.823 0.018 0.000 1.192 159 V HN 0.566 nan 8.190 nan 0.000 0.447 160 N N 1.781 120.489 118.700 0.015 0.000 2.442 160 N HA 0.238 4.977 4.740 -0.000 0.000 0.265 160 N C -0.169 175.352 175.510 0.019 0.000 1.138 160 N CA 0.016 53.075 53.050 0.015 0.000 0.956 160 N CB 1.552 40.045 38.487 0.011 0.000 1.067 160 N HN 0.944 nan 8.380 nan 0.000 0.474 161 D N 0.463 120.877 120.400 0.022 0.000 2.119 161 D HA 0.142 4.782 4.640 -0.000 0.000 0.311 161 D C 0.663 176.979 176.300 0.026 0.000 1.155 161 D CA 1.189 55.205 54.000 0.026 0.000 1.036 161 D CB 0.328 41.148 40.800 0.033 0.000 1.855 161 D HN 0.669 nan 8.370 nan 0.000 0.523 217 V N 4.439 124.359 119.914 0.009 0.000 2.515 217 V HA -0.093 4.027 4.120 -0.000 0.000 0.250 217 V C 2.571 178.661 176.094 -0.006 0.000 1.058 217 V CA 2.431 64.732 62.300 0.002 0.000 1.064 217 V CB -1.239 30.583 31.823 -0.001 0.000 0.675 217 V HN 0.898 nan 8.190 nan 0.000 0.461 218 T N 0.968 115.520 114.554 -0.003 0.000 2.708 218 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 218 T C 1.925 176.622 174.700 -0.004 0.000 1.037 218 T CA 1.883 63.980 62.100 -0.005 0.000 1.146 218 T CB -0.340 68.526 68.868 -0.003 0.000 0.865 218 T HN 0.371 nan 8.240 nan 0.000 0.435 219 L N 1.400 122.624 121.223 0.001 0.000 2.017 219 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 219 L C 2.300 179.172 176.870 0.004 0.000 1.073 219 L CA 1.808 56.650 54.840 0.004 0.000 0.745 219 L CB -0.680 41.385 42.059 0.009 0.000 0.894 219 L HN 0.233 nan 8.230 nan 0.000 0.432 220 E N -0.300 119.903 120.200 0.005 0.000 2.065 220 E HA -0.283 4.067 4.350 -0.000 0.000 0.201 220 E C 2.205 178.798 176.600 -0.012 0.000 1.016 220 E CA 2.116 58.519 56.400 0.004 0.000 0.818 220 E CB -0.424 29.279 29.700 0.005 0.000 0.749 220 E HN 0.527 nan 8.360 nan 0.000 0.453 221 L N 0.466 121.674 121.223 -0.025 0.000 2.109 221 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 221 L C 2.654 179.509 176.870 -0.025 0.000 1.086 221 L CA 0.760 55.577 54.840 -0.039 0.000 0.760 221 L CB -0.400 41.633 42.059 -0.044 0.000 0.910 221 L HN 0.113 nan 8.230 nan 0.000 0.437 222 S N -0.170 115.522 115.700 -0.014 0.000 2.377 222 S HA -0.314 4.156 4.470 -0.000 0.000 0.224 222 S C 1.977 176.574 174.600 -0.005 0.000 1.042 222 S CA 2.144 60.339 58.200 -0.008 0.000 1.086 222 S CB -0.089 63.108 63.200 -0.004 0.000 0.995 222 S HN 0.478 nan 8.310 nan 0.000 0.428 223 Q N -0.241 119.559 119.800 0.000 0.000 2.134 223 Q HA 0.385 4.725 4.340 -0.000 0.000 0.195 223 Q C 0.418 176.423 176.000 0.009 0.000 0.958 223 Q CA 0.491 56.298 55.803 0.006 0.000 0.840 223 Q CB 0.080 28.824 28.738 0.011 0.000 0.918 223 Q HN 0.564 nan 8.270 nan 0.000 0.467 224 L N 1.946 123.174 121.223 0.009 0.000 3.677 224 L HA -0.273 4.067 4.340 -0.000 0.000 0.464 224 L C 1.213 178.104 176.870 0.036 0.000 1.278 224 L CA -0.016 54.833 54.840 0.016 0.000 0.806 224 L CB -1.655 40.402 42.059 -0.003 0.000 1.610 224 L HN 0.318 nan 8.230 nan 0.000 0.867 225 S N -1.168 114.557 115.700 0.041 0.000 2.382 225 S HA -0.125 4.344 4.470 -0.000 0.000 0.228 225 S C 1.544 176.186 174.600 0.071 0.000 1.027 225 S CA 1.285 59.513 58.200 0.048 0.000 0.991 225 S CB -0.015 63.209 63.200 0.040 0.000 0.823 225 S HN 0.541 nan 8.310 nan 0.000 0.469 226 M N 0.394 120.048 119.600 0.089 0.000 2.509 226 M HA 0.352 4.832 4.480 -0.000 0.000 0.250 226 M C 1.777 178.160 176.300 0.138 0.000 1.132 226 M CA 0.188 55.564 55.300 0.128 0.000 1.080 226 M CB -0.889 31.795 32.600 0.140 0.000 1.408 226 M HN 0.371 nan 8.290 nan 0.000 0.484 227 L N 1.897 123.185 121.223 0.110 0.000 2.012 227 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 227 L C -0.853 176.068 176.870 0.085 0.000 1.073 227 L CA 2.406 57.309 54.840 0.105 0.000 0.748 227 L CB -1.749 40.355 42.059 0.075 0.000 0.891 227 L HN 0.082 nan 8.230 nan 0.000 0.431 228 P HA -0.171 nan 4.420 nan 0.000 0.218 228 P C 1.087 178.433 177.300 0.076 0.000 1.148 228 P CA 1.620 64.764 63.100 0.072 0.000 0.822 228 P CB -0.047 31.703 31.700 0.084 0.000 0.784 229 H N -0.491 118.598 119.070 0.031 0.000 2.317 229 H HA 0.060 4.616 4.556 0.000 0.000 0.304 229 H C 1.811 177.097 175.328 -0.070 0.000 1.067 229 H CA 1.271 57.346 56.048 0.046 0.000 1.352 229 H CB -0.865 28.979 29.762 0.137 0.000 1.398 229 H HN -0.098 nan 8.280 nan 0.000 0.510 230 L N -0.141 121.025 121.223 -0.095 0.000 2.141 230 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 230 L C 2.735 179.453 176.870 -0.253 0.000 1.094 230 L CA 0.894 55.580 54.840 -0.258 0.000 0.763 230 L CB -0.715 41.254 42.059 -0.150 0.000 0.908 230 L HN 0.403 nan 8.230 nan 0.000 0.437 231 A N -0.085 122.660 122.820 -0.125 0.000 1.933 231 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 231 A C 1.922 179.375 177.584 -0.218 0.000 1.175 231 A CA 1.853 53.843 52.037 -0.079 0.000 0.628 231 A CB -0.393 18.618 19.000 0.018 0.000 0.814 231 A HN 0.317 nan 8.150 nan 0.000 0.444 232 D N -0.602 119.578 120.400 -0.366 0.000 2.149 232 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 232 D C 1.863 177.533 176.300 -1.051 0.000 0.972 232 D CA 1.103 54.734 54.000 -0.615 0.000 0.835 232 D CB -0.274 40.148 40.800 -0.630 0.000 0.966 232 D HN 0.361 nan 8.370 nan 0.000 0.476 233 L N 0.589 121.152 121.223 -1.099 0.000 2.005 233 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 233 L C 2.203 178.810 176.870 -0.438 0.000 1.072 233 L CA 1.419 55.686 54.840 -0.956 0.000 0.744 233 L CB -0.748 40.877 42.059 -0.724 0.000 0.895 233 L HN -0.134 nan 8.230 nan 0.000 0.433 234 V N -0.655 119.063 119.914 -0.327 0.000 2.252 234 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 234 V C 2.782 178.785 176.094 -0.152 0.000 1.056 234 V CA 2.043 64.242 62.300 -0.168 0.000 1.022 234 V CB -1.111 30.680 31.823 -0.052 0.000 0.641 234 V HN 0.654 nan 8.190 nan 0.000 0.445 235 S N -1.322 114.265 115.700 -0.190 0.000 2.359 235 S HA -0.308 4.162 4.470 -0.000 0.000 0.222 235 S C 1.984 176.498 174.600 -0.143 0.000 1.038 235 S CA 2.318 60.413 58.200 -0.176 0.000 1.051 235 S CB -0.555 62.542 63.200 -0.172 0.000 0.944 235 S HN 0.678 nan 8.310 nan 0.000 0.433 236 Y N 2.127 122.241 120.300 -0.310 0.000 2.102 236 Y HA -0.212 4.338 4.550 0.000 0.000 0.280 236 Y C 2.499 178.333 175.900 -0.111 0.000 1.178 236 Y CA 2.221 60.202 58.100 -0.200 0.000 1.146 236 Y CB -0.853 37.457 38.460 -0.250 0.000 0.968 236 Y HN 0.298 nan 8.280 nan 0.000 0.504 237 S N 0.688 116.329 115.700 -0.097 0.000 2.356 237 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 237 S C 2.020 176.531 174.600 -0.148 0.000 1.032 237 S CA 1.677 59.806 58.200 -0.118 0.000 1.005 237 S CB -0.584 62.610 63.200 -0.011 0.000 0.867 237 S HN 0.537 nan 8.310 nan 0.000 0.449 238 I N 1.899 122.385 120.570 -0.141 0.000 2.208 238 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 238 I C 2.709 178.744 176.117 -0.138 0.000 1.097 238 I CA 1.327 62.543 61.300 -0.141 0.000 1.363 238 I CB -0.528 37.355 38.000 -0.194 0.000 1.051 238 I HN 0.371 nan 8.210 nan 0.000 0.413 239 Q N 0.583 120.283 119.800 -0.167 0.000 2.096 239 Q HA -0.210 4.129 4.340 -0.000 0.000 0.204 239 Q C 2.199 178.109 176.000 -0.150 0.000 0.982 239 Q CA 1.197 56.909 55.803 -0.152 0.000 0.850 239 Q CB -0.147 28.492 28.738 -0.166 0.000 0.901 239 Q HN 0.426 nan 8.270 nan 0.000 0.422 240 K N 0.254 120.523 120.400 -0.218 0.000 2.155 240 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 240 K C 2.137 178.721 176.600 -0.028 0.000 1.052 240 K CA 0.666 56.859 56.287 -0.157 0.000 0.948 240 K CB -0.332 32.023 32.500 -0.243 0.000 0.728 240 K HN 0.085 nan 8.250 nan 0.000 0.448 241 V N 1.876 121.771 119.914 -0.032 0.000 2.295 241 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 241 V C 2.364 178.476 176.094 0.029 0.000 1.049 241 V CA 1.430 63.751 62.300 0.036 0.000 1.024 241 V CB -0.409 31.409 31.823 -0.008 0.000 0.648 241 V HN 0.154 nan 8.190 nan 0.000 0.447 242 I N 0.776 121.327 120.570 -0.031 0.000 2.163 242 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 242 I C 2.610 178.704 176.117 -0.037 0.000 1.085 242 I CA 1.875 63.149 61.300 -0.043 0.000 1.347 242 I CB -0.964 37.014 38.000 -0.036 0.000 1.044 242 I HN 0.404 nan 8.210 nan 0.000 0.408 243 G N 0.481 109.274 108.800 -0.012 0.000 2.446 243 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.217 243 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.217 243 G C 1.614 176.529 174.900 0.024 0.000 1.168 243 G CA 0.829 45.933 45.100 0.007 0.000 0.771 243 G HN 0.370 nan 8.290 nan 0.000 0.551 244 F N 2.437 122.332 119.950 -0.092 0.000 2.134 244 F HA 0.124 4.650 4.527 -0.001 0.000 0.299 244 F C 2.755 178.448 175.800 -0.179 0.000 1.097 244 F CA 1.297 59.243 58.000 -0.091 0.000 1.264 244 F CB -0.368 38.602 39.000 -0.050 0.000 1.001 244 F HN 0.226 nan 8.300 nan 0.000 0.479 245 A N 0.413 122.999 122.820 -0.389 0.000 1.902 245 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 245 A C 2.225 179.284 177.584 -0.875 0.000 1.181 245 A CA 1.734 53.268 52.037 -0.838 0.000 0.623 245 A CB -0.750 17.684 19.000 -0.943 0.000 0.818 245 A HN 0.454 nan 8.150 nan 0.000 0.443 246 K N -1.175 118.992 120.400 -0.390 0.000 2.360 246 K HA -0.005 4.314 4.320 -0.000 0.000 0.201 246 K C 1.515 178.087 176.600 -0.047 0.000 1.046 246 K CA 1.265 57.542 56.287 -0.017 0.000 0.940 246 K CB -0.184 32.342 32.500 0.043 0.000 0.748 246 K HN 0.504 nan 8.250 nan 0.000 0.465 247 M N 0.499 119.981 119.600 -0.196 0.000 2.428 247 M HA 0.133 4.612 4.480 -0.000 0.000 0.239 247 M C -0.047 176.120 176.300 -0.222 0.000 1.121 247 M CA 0.005 55.206 55.300 -0.165 0.000 1.019 247 M CB 0.518 33.035 32.600 -0.139 0.000 1.485 247 M HN -0.022 nan 8.290 nan 0.000 0.484 248 I N 2.263 122.647 120.570 -0.311 0.000 2.556 248 I HA 0.096 4.266 4.170 -0.000 0.000 0.284 248 I C -2.014 174.063 176.117 -0.065 0.000 1.114 248 I CA -1.868 59.277 61.300 -0.258 0.000 1.418 248 I CB 0.450 38.248 38.000 -0.336 0.000 1.394 248 I HN -0.180 nan 8.210 nan 0.000 0.552 249 P HA 0.061 nan 4.420 nan 0.000 0.261 249 P C 0.753 178.065 177.300 0.020 0.000 1.203 249 P CA 0.650 63.744 63.100 -0.009 0.000 0.767 249 P CB 0.528 32.220 31.700 -0.014 0.000 0.785 250 G N 3.110 111.930 108.800 0.033 0.000 2.284 250 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.216 250 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.216 250 G C 0.862 175.791 174.900 0.049 0.000 1.009 250 G CA 0.057 45.175 45.100 0.030 0.000 0.625 250 G HN 0.463 nan 8.290 nan 0.000 0.501 251 F N 2.039 121.952 119.950 -0.062 0.000 2.161 251 F HA 0.093 4.620 4.527 0.000 0.000 0.300 251 F C 2.609 178.379 175.800 -0.050 0.000 1.089 251 F CA 2.256 60.218 58.000 -0.063 0.000 1.282 251 F CB -0.071 38.875 39.000 -0.090 0.000 1.010 251 F HN 0.192 nan 8.300 nan 0.000 0.485 252 R N -0.046 120.472 120.500 0.031 0.000 2.285 252 R HA -0.111 4.229 4.340 -0.000 0.000 0.213 252 R C 1.354 177.597 176.300 -0.095 0.000 1.068 252 R CA 1.034 57.108 56.100 -0.043 0.000 1.004 252 R CB -0.331 29.979 30.300 0.017 0.000 0.873 252 R HN 0.281 nan 8.270 nan 0.000 0.467 253 D N 0.374 120.720 120.400 -0.091 0.000 2.277 253 D HA -0.003 4.637 4.640 -0.000 0.000 0.208 253 D C 0.578 176.806 176.300 -0.119 0.000 0.962 253 D CA 0.649 54.600 54.000 -0.082 0.000 0.865 253 D CB 0.156 40.925 40.800 -0.052 0.000 0.939 253 D HN 0.113 nan 8.370 nan 0.000 0.510 254 L N 0.770 121.874 121.223 -0.199 0.000 2.466 254 L HA 0.170 4.510 4.340 -0.000 0.000 0.257 254 L C 1.067 177.815 176.870 -0.202 0.000 1.189 254 L CA -0.567 54.142 54.840 -0.218 0.000 0.813 254 L CB 0.318 42.180 42.059 -0.329 0.000 1.118 254 L HN -0.075 nan 8.230 nan 0.000 0.471 255 T N -2.471 111.989 114.554 -0.155 0.000 2.926 255 T HA -0.010 4.340 4.350 -0.000 0.000 0.307 255 T C 1.228 175.840 174.700 -0.146 0.000 1.059 255 T CA -0.077 61.949 62.100 -0.122 0.000 1.122 255 T CB 1.276 70.094 68.868 -0.085 0.000 0.972 255 T HN 0.690 nan 8.240 nan 0.000 0.545 256 S N 0.733 116.368 115.700 -0.109 0.000 2.380 256 S HA -0.267 4.203 4.470 -0.000 0.000 0.229 256 S C 1.866 176.420 174.600 -0.077 0.000 1.043 256 S CA 2.053 60.199 58.200 -0.090 0.000 1.038 256 S CB -0.618 62.549 63.200 -0.055 0.000 0.872 256 S HN 0.886 nan 8.310 nan 0.000 0.456 257 E N -0.173 119.988 120.200 -0.065 0.000 2.077 257 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 257 E C 1.592 178.159 176.600 -0.054 0.000 0.989 257 E CA 1.485 57.856 56.400 -0.048 0.000 0.800 257 E CB -0.162 29.514 29.700 -0.039 0.000 0.746 257 E HN 0.520 nan 8.360 nan 0.000 0.452 258 D N 0.162 120.512 120.400 -0.082 0.000 2.117 258 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 258 D C 1.991 178.230 176.300 -0.103 0.000 0.982 258 D CA 0.853 54.801 54.000 -0.087 0.000 0.828 258 D CB -0.130 40.603 40.800 -0.111 0.000 0.967 258 D HN 0.255 nan 8.370 nan 0.000 0.464 259 Q N 0.024 119.705 119.800 -0.198 0.000 2.112 259 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 259 Q C 2.423 178.464 176.000 0.068 0.000 0.987 259 Q CA 0.918 56.584 55.803 -0.228 0.000 0.858 259 Q CB -0.077 28.432 28.738 -0.381 0.000 0.905 259 Q HN 0.353 nan 8.270 nan 0.000 0.420 260 I N -0.166 120.415 120.570 0.019 0.000 2.179 260 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 260 I C 2.237 178.376 176.117 0.036 0.000 1.088 260 I CA 0.903 62.223 61.300 0.035 0.000 1.357 260 I CB -0.250 37.752 38.000 0.003 0.000 1.051 260 I HN 0.037 nan 8.210 nan 0.000 0.409 261 V N 0.952 120.878 119.914 0.020 0.000 2.287 261 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 261 V C 2.363 178.483 176.094 0.044 0.000 1.053 261 V CA 1.822 64.135 62.300 0.021 0.000 1.027 261 V CB -0.552 31.276 31.823 0.008 0.000 0.646 261 V HN 0.364 nan 8.190 nan 0.000 0.447 262 L N -0.995 120.272 121.223 0.074 0.000 2.046 262 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 262 L C 2.430 179.366 176.870 0.109 0.000 1.077 262 L CA 1.461 56.368 54.840 0.112 0.000 0.747 262 L CB -0.537 41.639 42.059 0.196 0.000 0.896 262 L HN 0.299 nan 8.230 nan 0.000 0.432 263 L N -0.322 120.981 121.223 0.133 0.000 2.017 263 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 263 L C 2.694 179.575 176.870 0.018 0.000 1.073 263 L CA 1.502 56.384 54.840 0.070 0.000 0.745 263 L CB -0.360 41.751 42.059 0.087 0.000 0.894 263 L HN 0.186 nan 8.230 nan 0.000 0.432 264 K N -0.380 120.027 120.400 0.012 0.000 2.097 264 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 264 K C 2.024 178.636 176.600 0.019 0.000 1.049 264 K CA 1.702 57.980 56.287 -0.015 0.000 0.933 264 K CB -0.143 32.347 32.500 -0.018 0.000 0.717 264 K HN 0.369 nan 8.250 nan 0.000 0.442 265 S N -0.162 115.555 115.700 0.029 0.000 2.593 265 S HA 0.001 4.470 4.470 -0.000 0.000 0.217 265 S C 1.667 176.280 174.600 0.022 0.000 0.966 265 S CA 0.560 58.780 58.200 0.034 0.000 0.914 265 S CB 0.252 63.469 63.200 0.027 0.000 0.776 265 S HN 0.234 nan 8.310 nan 0.000 0.523 266 S N 0.682 116.393 115.700 0.018 0.000 2.524 266 S HA 0.506 4.976 4.470 -0.000 0.000 0.222 266 S C 1.954 176.550 174.600 -0.007 0.000 1.040 266 S CA 0.266 58.467 58.200 0.001 0.000 0.915 266 S CB -0.343 62.861 63.200 0.008 0.000 0.831 266 S HN 0.532 nan 8.310 nan 0.000 0.492 267 A N 2.689 125.511 122.820 0.004 0.000 1.881 267 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 267 A C 2.114 179.701 177.584 0.005 0.000 1.215 267 A CA 2.132 54.165 52.037 -0.006 0.000 0.648 267 A CB -1.176 17.798 19.000 -0.043 0.000 0.832 267 A HN 0.600 nan 8.150 nan 0.000 0.455 268 I N -0.076 120.520 120.570 0.043 0.000 2.286 268 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 268 I C 2.207 178.217 176.117 -0.179 0.000 1.115 268 I CA 2.007 63.233 61.300 -0.124 0.000 1.392 268 I CB -0.445 37.289 38.000 -0.444 0.000 1.065 268 I HN 0.508 nan 8.210 nan 0.000 0.418 269 E N -0.378 119.741 120.200 -0.135 0.000 2.051 269 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 269 E C 2.224 178.769 176.600 -0.092 0.000 0.991 269 E CA 1.860 58.175 56.400 -0.142 0.000 0.799 269 E CB -0.232 29.403 29.700 -0.109 0.000 0.748 269 E HN 0.384 nan 8.360 nan 0.000 0.449 270 V N 1.015 120.895 119.914 -0.056 0.000 2.515 270 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 270 V C 2.153 178.237 176.094 -0.018 0.000 1.058 270 V CA 1.150 63.429 62.300 -0.036 0.000 1.064 270 V CB -0.333 31.476 31.823 -0.023 0.000 0.675 270 V HN 0.190 nan 8.190 nan 0.000 0.461 271 I N -0.467 120.085 120.570 -0.030 0.000 2.179 271 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 271 I C 2.457 178.579 176.117 0.008 0.000 1.088 271 I CA 1.952 63.243 61.300 -0.016 0.000 1.357 271 I CB -0.297 37.663 38.000 -0.067 0.000 1.051 271 I HN 0.212 nan 8.210 nan 0.000 0.409 272 M N -0.875 118.704 119.600 -0.035 0.000 2.117 272 M HA -0.239 4.240 4.480 -0.000 0.000 0.262 272 M C 2.375 178.800 176.300 0.209 0.000 1.065 272 M CA 1.792 57.116 55.300 0.041 0.000 1.114 272 M CB -0.465 32.079 32.600 -0.093 0.000 1.361 272 M HN 0.258 nan 8.290 nan 0.000 0.408 273 L N 0.468 121.779 121.223 0.148 0.000 2.056 273 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 273 L C 2.910 179.894 176.870 0.190 0.000 1.078 273 L CA 1.436 56.389 54.840 0.189 0.000 0.749 273 L CB -0.308 41.782 42.059 0.051 0.000 0.901 273 L HN 0.321 nan 8.230 nan 0.000 0.433 274 R N -0.815 119.777 120.500 0.154 0.000 2.153 274 R HA -0.085 4.255 4.340 -0.000 0.000 0.218 274 R C 2.126 178.643 176.300 0.362 0.000 1.072 274 R CA 1.287 57.528 56.100 0.235 0.000 0.990 274 R CB -0.795 29.632 30.300 0.210 0.000 0.889 274 R HN 0.385 nan 8.270 nan 0.000 0.452 275 S N 0.577 116.499 115.700 0.371 0.000 2.500 275 S HA -0.159 4.310 4.470 -0.000 0.000 0.239 275 S C 1.616 176.589 174.600 0.622 0.000 0.989 275 S CA 1.080 59.575 58.200 0.491 0.000 0.951 275 S CB -0.666 62.737 63.200 0.338 0.000 0.759 275 S HN 0.536 nan 8.310 nan 0.000 0.523 276 N N 1.239 120.198 118.700 0.433 0.000 2.309 276 N HA -0.155 4.584 4.740 -0.000 0.000 0.182 276 N C 1.829 177.482 175.510 0.238 0.000 1.018 276 N CA 1.191 54.424 53.050 0.304 0.000 0.876 276 N CB -0.177 38.415 38.487 0.175 0.000 0.972 276 N HN 0.724 nan 8.380 nan 0.000 0.434 277 E N 0.191 120.496 120.200 0.175 0.000 2.204 277 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 277 E C 1.777 178.581 176.600 0.340 0.000 0.990 277 E CA 1.319 57.784 56.400 0.109 0.000 0.821 277 E CB 0.134 29.732 29.700 -0.171 0.000 0.750 277 E HN 0.411 nan 8.360 nan 0.000 0.477 278 S N -0.592 115.406 115.700 0.497 0.000 2.456 278 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 278 S C 0.624 175.417 174.600 0.321 0.000 1.035 278 S CA -0.557 57.910 58.200 0.444 0.000 0.940 278 S CB -0.295 63.151 63.200 0.411 0.000 0.799 278 S HN 0.252 nan 8.310 nan 0.000 0.508 279 F N 3.315 123.366 119.950 0.167 0.000 2.578 279 F HA 0.425 4.953 4.527 0.001 0.000 0.376 279 F C 0.358 176.072 175.800 -0.144 0.000 1.085 279 F CA 0.493 58.347 58.000 -0.244 0.000 1.260 279 F CB 0.758 39.452 39.000 -0.510 0.000 1.095 279 F HN 0.074 nan 8.300 nan 0.000 0.573 280 T N 7.371 121.471 114.554 -0.757 0.000 2.841 280 T HA 0.292 4.642 4.350 -0.000 0.000 0.283 280 T C 0.821 175.142 174.700 -0.631 0.000 1.000 280 T CA -0.816 61.007 62.100 -0.462 0.000 0.977 280 T CB 1.134 69.845 68.868 -0.260 0.000 0.979 280 T HN 0.772 nan 8.240 nan 0.000 0.446 281 M N 2.494 121.944 119.600 -0.250 0.000 2.619 281 M HA 0.025 4.505 4.480 -0.000 0.000 0.251 281 M C 1.039 177.256 176.300 -0.139 0.000 1.106 281 M CA 0.509 55.728 55.300 -0.135 0.000 1.086 281 M CB -0.096 32.506 32.600 0.005 0.000 1.465 281 M HN 0.618 nan 8.290 nan 0.000 0.506 282 D N 1.779 122.084 120.400 -0.159 0.000 2.123 282 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 282 D C 1.094 177.321 176.300 -0.122 0.000 0.992 282 D CA 1.580 55.510 54.000 -0.117 0.000 0.833 282 D CB -0.071 40.666 40.800 -0.106 0.000 0.954 282 D HN 0.552 nan 8.370 nan 0.000 0.455 283 D N -1.868 118.423 120.400 -0.182 0.000 2.538 283 D HA -0.021 4.619 4.640 -0.000 0.000 0.241 283 D C 0.203 176.387 176.300 -0.193 0.000 1.297 283 D CA -0.102 53.808 54.000 -0.149 0.000 0.804 283 D CB 0.030 40.758 40.800 -0.120 0.000 1.122 283 D HN -0.152 nan 8.370 nan 0.000 0.519 284 M N 0.711 120.117 119.600 -0.324 0.000 2.297 284 M HA -0.164 4.316 4.480 -0.000 0.000 0.200 284 M C -0.304 175.711 176.300 -0.474 0.000 0.414 284 M CA 0.705 55.775 55.300 -0.383 0.000 0.449 284 M CB -3.039 29.533 32.600 -0.046 0.000 1.436 284 M HN 0.470 nan 8.290 nan 0.000 0.912 285 S N -1.668 113.581 115.700 -0.753 0.000 2.704 285 S HA 0.807 5.277 4.470 -0.000 0.000 0.296 285 S C -0.892 173.347 174.600 -0.602 0.000 1.138 285 S CA -0.848 57.098 58.200 -0.424 0.000 0.875 285 S CB 2.404 65.526 63.200 -0.130 0.000 1.151 285 S HN 0.477 nan 8.310 nan 0.000 0.500 286 W N 2.043 123.367 121.300 0.040 0.000 2.283 286 W HA 0.360 5.019 4.660 -0.001 0.000 0.317 286 W C -0.582 175.944 176.519 0.011 0.000 1.042 286 W CA -0.478 56.946 57.345 0.132 0.000 1.348 286 W CB 1.194 30.873 29.460 0.364 0.000 1.216 286 W HN 0.569 nan 8.180 nan 0.000 0.404 287 T N 2.955 117.546 114.554 0.061 0.000 2.733 287 T HA 0.195 4.545 4.350 -0.000 0.000 0.294 287 T C 0.122 174.713 174.700 -0.182 0.000 0.956 287 T CA -0.126 61.939 62.100 -0.058 0.000 0.987 287 T CB 0.725 69.552 68.868 -0.069 0.000 0.920 287 T HN 0.350 nan 8.240 nan 0.000 0.470 288 C N 3.997 123.116 119.300 -0.302 0.000 2.808 288 C HA 0.720 5.180 4.460 -0.000 0.000 0.261 288 C C 1.407 176.228 174.990 -0.281 0.000 1.574 288 C CA -0.700 57.912 59.018 -0.677 0.000 1.611 288 C CB -1.671 25.573 27.740 -0.827 0.000 2.726 288 C HN 1.346 nan 8.230 nan 0.000 0.528 289 G N 2.375 111.125 108.800 -0.083 0.000 2.796 289 G HA2 0.044 4.004 3.960 -0.000 0.000 0.571 289 G HA3 0.044 4.004 3.960 -0.000 0.000 0.571 289 G C -0.152 174.768 174.900 0.034 0.000 1.370 289 G CA -0.106 44.995 45.100 0.002 0.000 0.856 289 G HN 0.646 nan 8.290 nan 0.000 0.538 290 N N -1.683 117.049 118.700 0.054 0.000 5.495 290 N HA -0.202 4.538 4.740 -0.000 0.000 0.335 290 N C 1.294 176.787 175.510 -0.027 0.000 0.914 290 N CA 1.461 54.540 53.050 0.048 0.000 1.149 290 N CB -0.710 37.873 38.487 0.160 0.000 0.791 290 N HN 1.157 nan 8.380 nan 0.000 0.517 291 Q N -0.338 119.421 119.800 -0.069 0.000 2.402 291 Q HA 0.067 4.406 4.340 -0.000 0.000 0.231 291 Q C 0.201 176.093 176.000 -0.180 0.000 0.888 291 Q CA 0.350 56.092 55.803 -0.102 0.000 0.938 291 Q CB 0.168 28.859 28.738 -0.079 0.000 1.086 291 Q HN 0.492 nan 8.270 nan 0.000 0.543 292 D N 0.161 120.394 120.400 -0.278 0.000 2.144 292 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 292 D C 0.336 176.246 176.300 -0.650 0.000 0.978 292 D CA 1.282 54.966 54.000 -0.526 0.000 0.833 292 D CB -0.016 40.289 40.800 -0.824 0.000 0.961 292 D HN 0.399 nan 8.370 nan 0.000 0.470 293 Y N -0.135 120.026 120.300 -0.231 0.000 2.708 293 Y HA 0.252 4.802 4.550 -0.000 0.000 0.287 293 Y C 0.564 175.995 175.900 -0.783 0.000 1.145 293 Y CA -0.510 57.313 58.100 -0.462 0.000 1.249 293 Y CB 0.304 38.669 38.460 -0.158 0.000 1.152 293 Y HN -0.307 nan 8.280 nan 0.000 0.532 294 K N 1.451 121.589 120.400 -0.438 0.000 2.268 294 K HA 0.265 4.585 4.320 -0.000 0.000 0.276 294 K C -1.558 174.904 176.600 -0.229 0.000 1.080 294 K CA -0.431 55.676 56.287 -0.300 0.000 0.910 294 K CB 0.251 32.671 32.500 -0.134 0.000 1.163 294 K HN 0.213 nan 8.250 nan 0.000 0.465 295 Y N 3.754 124.191 120.300 0.228 0.000 2.367 295 Y HA 0.321 4.871 4.550 0.000 0.000 0.342 295 Y C 0.485 176.588 175.900 0.338 0.000 0.979 295 Y CA -0.861 57.404 58.100 0.275 0.000 1.161 295 Y CB 1.050 39.689 38.460 0.299 0.000 1.155 295 Y HN 0.358 nan 8.280 nan 0.000 0.503 296 R N 0.945 121.668 120.500 0.372 0.000 2.797 296 R HA 0.420 4.760 4.340 -0.000 0.000 0.251 296 R C 0.861 177.356 176.300 0.324 0.000 1.107 296 R CA -0.879 55.398 56.100 0.296 0.000 1.084 296 R CB 0.936 31.332 30.300 0.160 0.000 1.205 296 R HN 0.487 nan 8.270 nan 0.000 0.515 297 V N 0.542 120.620 119.914 0.273 0.000 2.324 297 V HA -0.307 3.812 4.120 -0.000 0.000 0.250 297 V C 2.258 178.465 176.094 0.188 0.000 1.060 297 V CA 2.507 64.953 62.300 0.242 0.000 1.042 297 V CB -0.860 31.074 31.823 0.185 0.000 0.650 297 V HN 0.969 nan 8.190 nan 0.000 0.450 298 S N 0.085 115.877 115.700 0.155 0.000 2.383 298 S HA -0.254 4.216 4.470 -0.000 0.000 0.229 298 S C 1.612 176.295 174.600 0.137 0.000 1.030 298 S CA 1.641 59.917 58.200 0.125 0.000 1.002 298 S CB -0.557 62.701 63.200 0.097 0.000 0.829 298 S HN 0.615 nan 8.310 nan 0.000 0.467 299 D N 1.344 121.846 120.400 0.170 0.000 2.183 299 D HA 0.024 4.664 4.640 -0.000 0.000 0.203 299 D C 2.037 178.441 176.300 0.173 0.000 0.969 299 D CA 0.805 54.915 54.000 0.184 0.000 0.842 299 D CB -0.281 40.674 40.800 0.259 0.000 0.957 299 D HN 0.385 nan 8.370 nan 0.000 0.484 300 V N 1.302 121.322 119.914 0.175 0.000 2.591 300 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 300 V C 2.667 178.887 176.094 0.211 0.000 1.053 300 V CA 1.877 64.266 62.300 0.149 0.000 1.068 300 V CB -0.790 31.098 31.823 0.107 0.000 0.689 300 V HN 0.321 nan 8.190 nan 0.000 0.462 301 T N -1.523 113.137 114.554 0.177 0.000 2.821 301 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 301 T C 1.778 176.553 174.700 0.125 0.000 1.046 301 T CA 1.139 63.331 62.100 0.153 0.000 1.139 301 T CB -0.348 68.589 68.868 0.115 0.000 0.871 301 T HN 0.389 nan 8.240 nan 0.000 0.454 302 K N 1.341 121.814 120.400 0.120 0.000 2.442 302 K HA 0.230 4.550 4.320 -0.000 0.000 0.198 302 K C 2.140 178.803 176.600 0.105 0.000 1.044 302 K CA 0.795 57.141 56.287 0.097 0.000 0.948 302 K CB -0.166 32.390 32.500 0.095 0.000 0.762 302 K HN 0.501 nan 8.250 nan 0.000 0.472 303 A N 0.199 123.114 122.820 0.160 0.000 2.308 303 A HA 0.266 4.585 4.320 -0.000 0.000 0.217 303 A C 1.014 178.678 177.584 0.132 0.000 1.216 303 A CA 0.504 52.657 52.037 0.194 0.000 0.864 303 A CB 0.087 19.257 19.000 0.283 0.000 0.902 303 A HN 0.301 nan 8.150 nan 0.000 0.499 304 G N -1.244 107.588 108.800 0.053 0.000 2.255 304 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.239 304 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.239 304 G C -0.366 174.294 174.900 -0.401 0.000 1.083 304 G CA -0.084 44.916 45.100 -0.167 0.000 0.826 304 G HN 0.329 nan 8.290 nan 0.000 0.493 305 F N 1.035 120.982 119.950 -0.006 0.000 2.540 305 F HA 0.683 5.210 4.527 -0.001 0.000 0.317 305 F C 0.815 176.622 175.800 0.011 0.000 1.104 305 F CA -0.298 57.697 58.000 -0.009 0.000 0.913 305 F CB 2.168 41.167 39.000 -0.002 0.000 1.170 305 F HN 0.303 nan 8.300 nan 0.000 0.450 306 S N 1.898 117.696 115.700 0.163 0.000 2.669 306 S HA 0.366 4.836 4.470 -0.000 0.000 0.270 306 S C 0.733 175.403 174.600 0.117 0.000 1.225 306 S CA -0.710 57.553 58.200 0.105 0.000 0.991 306 S CB 1.116 64.349 63.200 0.056 0.000 0.987 306 S HN 0.554 nan 8.310 nan 0.000 0.552 307 L N 0.980 122.258 121.223 0.091 0.000 2.261 307 L HA -0.018 4.322 4.340 -0.000 0.000 0.216 307 L C 2.634 179.550 176.870 0.077 0.000 1.114 307 L CA 1.517 56.409 54.840 0.087 0.000 0.777 307 L CB -1.073 41.029 42.059 0.071 0.000 0.910 307 L HN 0.741 nan 8.230 nan 0.000 0.440 308 E N -0.831 119.410 120.200 0.067 0.000 2.267 308 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 308 E C 2.052 178.688 176.600 0.060 0.000 0.998 308 E CA 1.048 57.481 56.400 0.056 0.000 0.830 308 E CB 0.031 29.758 29.700 0.045 0.000 0.751 308 E HN 0.375 nan 8.360 nan 0.000 0.491 309 L N -0.494 120.777 121.223 0.079 0.000 2.388 309 L HA 0.118 4.458 4.340 -0.000 0.000 0.209 309 L C 1.946 178.861 176.870 0.076 0.000 1.061 309 L CA 0.827 55.711 54.840 0.072 0.000 0.834 309 L CB -0.020 42.096 42.059 0.096 0.000 1.029 309 L HN -0.061 nan 8.230 nan 0.000 0.473 310 I N -0.462 120.169 120.570 0.103 0.000 2.235 310 I HA -0.168 4.002 4.170 -0.000 0.000 0.241 310 I C 2.261 178.462 176.117 0.140 0.000 1.085 310 I CA 1.127 62.507 61.300 0.135 0.000 1.378 310 I CB -0.459 37.637 38.000 0.159 0.000 1.076 310 I HN 0.235 nan 8.210 nan 0.000 0.415 311 E N 1.139 121.406 120.200 0.111 0.000 2.070 311 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 311 E C -0.697 175.954 176.600 0.086 0.000 1.004 311 E CA 1.599 58.056 56.400 0.096 0.000 0.805 311 E CB -0.950 28.795 29.700 0.076 0.000 0.744 311 E HN 0.462 nan 8.360 nan 0.000 0.451 312 P HA -0.101 nan 4.420 nan 0.000 0.229 312 P C 1.432 178.793 177.300 0.101 0.000 1.160 312 P CA 0.688 63.833 63.100 0.075 0.000 0.777 312 P CB 0.142 31.873 31.700 0.053 0.000 0.814 313 L N 0.000 121.290 121.223 0.111 0.000 2.023 313 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 313 L C 2.303 179.278 176.870 0.175 0.000 1.073 313 L CA 1.756 56.691 54.840 0.158 0.000 0.745 313 L CB -1.273 40.889 42.059 0.171 0.000 0.900 313 L HN -0.236 nan 8.230 nan 0.000 0.435 314 I N 0.103 120.745 120.570 0.119 0.000 2.194 314 I HA -0.331 3.839 4.170 -0.000 0.000 0.246 314 I C 2.546 178.611 176.117 -0.087 0.000 1.093 314 I CA 1.535 62.812 61.300 -0.040 0.000 1.355 314 I CB -1.242 36.801 38.000 0.073 0.000 1.046 314 I HN 0.461 nan 8.210 nan 0.000 0.413 315 K N 0.523 120.934 120.400 0.017 0.000 2.032 315 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 315 K C 2.332 178.930 176.600 -0.002 0.000 1.048 315 K CA 1.640 57.934 56.287 0.012 0.000 0.927 315 K CB -0.318 32.210 32.500 0.048 0.000 0.712 315 K HN 0.190 nan 8.250 nan 0.000 0.441 316 F N 1.949 121.849 119.950 -0.084 0.000 2.134 316 F HA -0.213 4.314 4.527 0.000 0.000 0.299 316 F C 2.293 178.006 175.800 -0.145 0.000 1.097 316 F CA 1.355 59.304 58.000 -0.085 0.000 1.264 316 F CB -0.096 38.871 39.000 -0.056 0.000 1.001 316 F HN 0.072 nan 8.300 nan 0.000 0.479 317 Q N 0.305 119.939 119.800 -0.277 0.000 2.124 317 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 317 Q C 2.585 178.218 176.000 -0.611 0.000 0.977 317 Q CA 1.654 57.100 55.803 -0.596 0.000 0.850 317 Q CB -0.886 27.224 28.738 -1.047 0.000 0.901 317 Q HN 0.432 nan 8.270 nan 0.000 0.429 318 V N 0.342 119.992 119.914 -0.441 0.000 2.270 318 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 318 V C 2.356 178.341 176.094 -0.181 0.000 1.043 318 V CA 1.931 64.109 62.300 -0.204 0.000 1.014 318 V CB -1.200 30.577 31.823 -0.076 0.000 0.645 318 V HN 0.446 nan 8.190 nan 0.000 0.447 319 G N -0.231 108.445 108.800 -0.207 0.000 2.469 319 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 319 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 319 G C 1.577 176.335 174.900 -0.236 0.000 1.136 319 G CA 1.346 46.334 45.100 -0.187 0.000 0.759 319 G HN 0.436 nan 8.290 nan 0.000 0.562 320 L N 0.228 121.215 121.223 -0.393 0.000 2.156 320 L HA 0.224 4.564 4.340 -0.000 0.000 0.208 320 L C 2.565 179.327 176.870 -0.180 0.000 1.095 320 L CA 1.929 56.555 54.840 -0.356 0.000 0.770 320 L CB -0.359 41.349 42.059 -0.585 0.000 0.914 320 L HN 0.162 nan 8.230 nan 0.000 0.439 321 K N 0.083 120.390 120.400 -0.155 0.000 2.057 321 K HA -0.124 4.195 4.320 -0.000 0.000 0.206 321 K C 1.935 178.517 176.600 -0.029 0.000 1.050 321 K CA 1.543 57.797 56.287 -0.055 0.000 0.935 321 K CB -0.087 32.413 32.500 -0.000 0.000 0.715 321 K HN 0.233 nan 8.250 nan 0.000 0.439 322 K N 0.191 120.565 120.400 -0.042 0.000 2.504 322 K HA 0.025 4.345 4.320 -0.000 0.000 0.195 322 K C 1.558 178.153 176.600 -0.007 0.000 1.036 322 K CA 0.460 56.736 56.287 -0.018 0.000 0.984 322 K CB 0.034 32.520 32.500 -0.023 0.000 0.788 322 K HN 0.162 nan 8.250 nan 0.000 0.488 323 L N 0.689 121.900 121.223 -0.021 0.000 2.313 323 L HA -0.065 4.275 4.340 -0.000 0.000 0.214 323 L C 0.132 177.039 176.870 0.062 0.000 1.119 323 L CA 0.286 55.125 54.840 -0.002 0.000 0.809 323 L CB -0.324 41.716 42.059 -0.033 0.000 0.933 323 L HN 0.332 nan 8.230 nan 0.000 0.449 324 N N 0.762 119.502 118.700 0.067 0.000 2.735 324 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 324 N C -0.245 175.390 175.510 0.209 0.000 1.083 324 N CA 0.507 53.626 53.050 0.115 0.000 0.703 324 N CB -1.511 37.056 38.487 0.133 0.000 1.005 324 N HN 0.269 nan 8.380 nan 0.000 0.550 325 L N 1.246 122.568 121.223 0.165 0.000 2.490 325 L HA 0.050 4.390 4.340 -0.000 0.000 0.274 325 L C 1.543 178.583 176.870 0.283 0.000 1.201 325 L CA 0.264 55.245 54.840 0.234 0.000 0.869 325 L CB 0.201 42.348 42.059 0.146 0.000 1.123 325 L HN 0.130 nan 8.230 nan 0.000 0.484 326 H N 2.188 121.367 119.070 0.182 0.000 2.852 326 H HA -0.050 4.506 4.556 0.000 0.000 0.362 326 H C 0.702 176.062 175.328 0.054 0.000 1.122 326 H CA -0.211 55.922 56.048 0.141 0.000 1.419 326 H CB 1.268 31.191 29.762 0.268 0.000 1.401 326 H HN 0.693 nan 8.280 nan 0.000 0.609 327 E N 1.775 122.044 120.200 0.116 0.000 2.204 327 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 327 E C 1.182 177.778 176.600 -0.006 0.000 0.990 327 E CA 1.055 57.474 56.400 0.033 0.000 0.821 327 E CB 0.231 29.950 29.700 0.031 0.000 0.750 327 E HN 0.591 nan 8.360 nan 0.000 0.477 328 E N 0.557 120.728 120.200 -0.049 0.000 2.110 328 E HA -0.186 4.163 4.350 -0.000 0.000 0.193 328 E C 1.831 178.249 176.600 -0.303 0.000 0.988 328 E CA 1.357 57.590 56.400 -0.278 0.000 0.804 328 E CB 0.006 29.294 29.700 -0.687 0.000 0.745 328 E HN 0.314 nan 8.360 nan 0.000 0.458 329 E N -0.792 119.302 120.200 -0.177 0.000 2.072 329 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 329 E C 1.936 178.523 176.600 -0.021 0.000 0.982 329 E CA 0.998 57.359 56.400 -0.066 0.000 0.803 329 E CB -0.128 29.610 29.700 0.063 0.000 0.755 329 E HN 0.342 nan 8.360 nan 0.000 0.453 330 H N 0.564 119.577 119.070 -0.095 0.000 2.352 330 H HA -0.131 4.426 4.556 0.001 0.000 0.299 330 H C 2.010 177.218 175.328 -0.200 0.000 1.097 330 H CA 2.109 58.072 56.048 -0.142 0.000 1.311 330 H CB -0.026 29.627 29.762 -0.182 0.000 1.377 330 H HN 0.121 nan 8.280 nan 0.000 0.504 331 V N -1.553 118.229 119.914 -0.220 0.000 2.591 331 V HA -0.065 4.055 4.120 -0.000 0.000 0.249 331 V C 2.412 178.475 176.094 -0.052 0.000 1.053 331 V CA 1.443 63.610 62.300 -0.222 0.000 1.068 331 V CB -0.805 30.945 31.823 -0.122 0.000 0.689 331 V HN 0.364 nan 8.190 nan 0.000 0.462 332 L N -0.684 120.499 121.223 -0.067 0.000 2.141 332 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 332 L C 2.494 179.352 176.870 -0.019 0.000 1.094 332 L CA 1.514 56.337 54.840 -0.029 0.000 0.763 332 L CB -0.332 41.701 42.059 -0.043 0.000 0.908 332 L HN 0.379 nan 8.230 nan 0.000 0.437 333 L N -0.657 120.528 121.223 -0.064 0.000 2.056 333 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 333 L C 2.392 179.221 176.870 -0.069 0.000 1.078 333 L CA 1.709 56.513 54.840 -0.061 0.000 0.749 333 L CB -0.267 41.741 42.059 -0.085 0.000 0.901 333 L HN 0.176 nan 8.230 nan 0.000 0.433 334 M N -1.256 118.265 119.600 -0.131 0.000 2.213 334 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 334 M C 2.226 178.589 176.300 0.104 0.000 1.062 334 M CA 1.564 56.821 55.300 -0.071 0.000 1.105 334 M CB -0.548 31.913 32.600 -0.232 0.000 1.385 334 M HN 0.441 nan 8.290 nan 0.000 0.417 335 A N 0.749 123.643 122.820 0.123 0.000 1.873 335 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 335 A C 2.027 179.626 177.584 0.024 0.000 1.186 335 A CA 1.294 53.367 52.037 0.060 0.000 0.616 335 A CB -0.766 18.240 19.000 0.010 0.000 0.823 335 A HN 0.426 nan 8.150 nan 0.000 0.442 336 I N -0.733 119.852 120.570 0.025 0.000 2.286 336 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 336 I C 2.666 178.796 176.117 0.021 0.000 1.115 336 I CA 1.075 62.392 61.300 0.028 0.000 1.392 336 I CB -0.410 37.612 38.000 0.037 0.000 1.065 336 I HN 0.566 nan 8.210 nan 0.000 0.418 337 C N 1.204 120.511 119.300 0.011 0.000 2.413 337 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 337 C C 2.734 177.733 174.990 0.014 0.000 1.236 337 C CA 1.068 60.088 59.018 0.004 0.000 1.735 337 C CB -0.809 26.926 27.740 -0.008 0.000 2.031 337 C HN 0.409 nan 8.230 nan 0.000 0.474 338 I N 0.895 121.477 120.570 0.020 0.000 2.163 338 I HA -0.098 4.072 4.170 -0.000 0.000 0.240 338 I C 0.999 177.155 176.117 0.065 0.000 1.081 338 I CA 1.209 62.524 61.300 0.024 0.000 1.353 338 I CB -0.301 37.677 38.000 -0.036 0.000 1.054 338 I HN 0.099 nan 8.210 nan 0.000 0.407 339 V N 1.835 121.791 119.914 0.069 0.000 2.149 339 V HA 0.125 4.245 4.120 -0.000 0.000 0.245 339 V C -0.087 176.043 176.094 0.060 0.000 1.349 339 V CA 0.008 62.366 62.300 0.098 0.000 1.289 339 V CB -0.905 30.981 31.823 0.104 0.000 1.401 339 V HN 0.157 nan 8.190 nan 0.000 0.501 340 S N 5.927 121.658 115.700 0.052 0.000 2.498 340 S HA 0.438 4.908 4.470 -0.000 0.000 0.317 340 S C -1.509 173.108 174.600 0.029 0.000 1.090 340 S CA -0.947 57.273 58.200 0.033 0.000 1.089 340 S CB 2.189 65.403 63.200 0.023 0.000 0.997 340 S HN 0.483 nan 8.310 nan 0.000 0.470 341 P HA -0.005 nan 4.420 nan 0.000 0.229 341 P C 0.147 177.454 177.300 0.012 0.000 1.160 341 P CA 0.677 63.787 63.100 0.016 0.000 0.777 341 P CB -0.049 31.660 31.700 0.014 0.000 0.814 342 D N -0.312 120.096 120.400 0.012 0.000 2.889 342 D HA 0.071 4.711 4.640 -0.000 0.000 0.243 342 D C 0.097 176.402 176.300 0.008 0.000 1.270 342 D CA -0.321 53.684 54.000 0.008 0.000 0.838 342 D CB 0.142 40.946 40.800 0.007 0.000 1.040 342 D HN -0.026 nan 8.370 nan 0.000 0.480 343 R N 1.174 121.681 120.500 0.011 0.000 2.428 343 R HA 0.405 4.745 4.340 -0.000 0.000 0.294 343 R C -2.583 173.723 176.300 0.010 0.000 1.000 343 R CA -1.929 54.178 56.100 0.012 0.000 0.960 343 R CB 0.674 30.985 30.300 0.018 0.000 1.076 343 R HN 0.065 nan 8.270 nan 0.000 0.475 344 P HA 0.190 nan 4.420 nan 0.000 0.276 344 P C 0.460 177.765 177.300 0.009 0.000 1.264 344 P CA 0.235 63.341 63.100 0.009 0.000 0.769 344 P CB 0.642 32.349 31.700 0.011 0.000 0.840 345 G N 1.858 110.662 108.800 0.006 0.000 2.205 345 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.180 345 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.180 345 G C 0.002 174.901 174.900 -0.001 0.000 1.004 345 G CA -0.083 45.019 45.100 0.003 0.000 0.670 345 G HN 0.623 nan 8.290 nan 0.000 0.496 346 V N -1.108 118.806 119.914 -0.001 0.000 2.637 346 V HA 0.621 4.741 4.120 -0.000 0.000 0.296 346 V C 1.217 177.305 176.094 -0.010 0.000 1.046 346 V CA 0.106 62.402 62.300 -0.006 0.000 1.066 346 V CB 1.687 33.509 31.823 -0.002 0.000 0.968 346 V HN 0.160 nan 8.190 nan 0.000 0.483 347 Q N 1.543 121.333 119.800 -0.018 0.000 2.141 347 Q HA 0.075 4.415 4.340 -0.000 0.000 0.194 347 Q C 0.778 176.766 176.000 -0.020 0.000 0.975 347 Q CA 1.074 56.865 55.803 -0.019 0.000 0.834 347 Q CB -0.011 28.712 28.738 -0.025 0.000 0.916 347 Q HN 0.978 nan 8.270 nan 0.000 0.484 348 D N 0.646 121.029 120.400 -0.027 0.000 2.631 348 D HA 0.256 4.895 4.640 -0.000 0.000 0.227 348 D C 0.410 176.697 176.300 -0.021 0.000 1.146 348 D CA -0.092 53.893 54.000 -0.026 0.000 1.009 348 D CB 0.515 41.292 40.800 -0.037 0.000 1.057 348 D HN 0.179 nan 8.370 nan 0.000 0.509 349 A N 1.972 124.785 122.820 -0.013 0.000 2.015 349 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 349 A C 2.142 179.724 177.584 -0.004 0.000 1.163 349 A CA 1.431 53.465 52.037 -0.006 0.000 0.646 349 A CB -0.079 18.919 19.000 -0.002 0.000 0.806 349 A HN 0.486 nan 8.150 nan 0.000 0.448 350 A N -0.342 122.474 122.820 -0.007 0.000 1.898 350 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 350 A C 2.171 179.751 177.584 -0.006 0.000 1.181 350 A CA 1.407 53.441 52.037 -0.005 0.000 0.620 350 A CB -0.515 18.481 19.000 -0.007 0.000 0.819 350 A HN 0.497 nan 8.150 nan 0.000 0.442 351 L N -0.509 120.706 121.223 -0.013 0.000 2.056 351 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 351 L C 2.418 179.283 176.870 -0.010 0.000 1.078 351 L CA 1.250 56.080 54.840 -0.016 0.000 0.749 351 L CB -0.269 41.772 42.059 -0.030 0.000 0.901 351 L HN 0.417 nan 8.230 nan 0.000 0.433 352 I N -0.279 120.286 120.570 -0.009 0.000 2.208 352 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 352 I C 2.473 178.600 176.117 0.017 0.000 1.097 352 I CA 1.561 62.865 61.300 0.007 0.000 1.363 352 I CB -0.315 37.691 38.000 0.009 0.000 1.051 352 I HN 0.347 nan 8.210 nan 0.000 0.413 353 E N 1.077 121.284 120.200 0.013 0.000 2.110 353 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 353 E C 2.281 178.891 176.600 0.016 0.000 0.988 353 E CA 1.162 57.572 56.400 0.017 0.000 0.804 353 E CB -0.013 29.695 29.700 0.013 0.000 0.745 353 E HN 0.498 nan 8.360 nan 0.000 0.458 354 A N 0.765 123.591 122.820 0.010 0.000 1.933 354 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 354 A C 2.081 179.672 177.584 0.012 0.000 1.175 354 A CA 1.151 53.193 52.037 0.008 0.000 0.628 354 A CB -0.470 18.531 19.000 0.002 0.000 0.814 354 A HN 0.297 nan 8.150 nan 0.000 0.444 355 I N -1.030 119.549 120.570 0.015 0.000 2.233 355 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 355 I C 2.760 178.893 176.117 0.027 0.000 1.093 355 I CA 1.546 62.859 61.300 0.022 0.000 1.380 355 I CB -0.450 37.569 38.000 0.032 0.000 1.067 355 I HN 0.461 nan 8.210 nan 0.000 0.413 356 Q N 0.934 120.753 119.800 0.033 0.000 2.152 356 Q HA -0.275 4.065 4.340 -0.000 0.000 0.206 356 Q C 1.680 177.704 176.000 0.040 0.000 0.985 356 Q CA 1.983 57.809 55.803 0.039 0.000 0.863 356 Q CB 0.007 28.770 28.738 0.041 0.000 0.904 356 Q HN 0.450 nan 8.270 nan 0.000 0.422 357 D N -0.254 120.165 120.400 0.032 0.000 2.117 357 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 357 D C 1.853 178.163 176.300 0.018 0.000 0.987 357 D CA 0.919 54.935 54.000 0.027 0.000 0.829 357 D CB -0.163 40.648 40.800 0.019 0.000 0.961 357 D HN 0.219 nan 8.370 nan 0.000 0.460 358 R N 0.067 120.576 120.500 0.015 0.000 2.096 358 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 358 R C 2.390 178.696 176.300 0.011 0.000 1.127 358 R CA 0.675 56.780 56.100 0.009 0.000 0.968 358 R CB -0.105 30.200 30.300 0.008 0.000 0.861 358 R HN 0.176 nan 8.270 nan 0.000 0.440 359 L N -0.531 120.703 121.223 0.018 0.000 2.044 359 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 359 L C 2.434 179.324 176.870 0.034 0.000 1.075 359 L CA 1.152 56.005 54.840 0.022 0.000 0.747 359 L CB -0.428 41.645 42.059 0.024 0.000 0.903 359 L HN 0.138 nan 8.230 nan 0.000 0.435 360 S N 0.360 116.092 115.700 0.053 0.000 2.365 360 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 360 S C 1.763 176.343 174.600 -0.034 0.000 1.039 360 S CA 1.667 59.914 58.200 0.078 0.000 1.033 360 S CB -0.468 62.801 63.200 0.115 0.000 0.887 360 S HN 0.441 nan 8.310 nan 0.000 0.447 361 N N 1.030 119.706 118.700 -0.040 0.000 2.166 361 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 361 N C 1.776 177.260 175.510 -0.044 0.000 1.019 361 N CA 1.472 54.481 53.050 -0.068 0.000 0.856 361 N CB -0.918 37.545 38.487 -0.039 0.000 0.993 361 N HN 0.407 nan 8.380 nan 0.000 0.426 362 T N 1.673 116.222 114.554 -0.009 0.000 2.746 362 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 362 T C 2.007 176.733 174.700 0.044 0.000 1.039 362 T CA 0.548 62.660 62.100 0.020 0.000 1.142 362 T CB -0.322 68.557 68.868 0.020 0.000 0.866 362 T HN 0.088 nan 8.240 nan 0.000 0.444 363 L N 1.123 122.362 121.223 0.027 0.000 2.017 363 L HA -0.065 4.274 4.340 -0.000 0.000 0.208 363 L C 2.499 179.380 176.870 0.019 0.000 1.073 363 L CA 1.752 56.628 54.840 0.061 0.000 0.745 363 L CB -0.703 41.422 42.059 0.110 0.000 0.894 363 L HN 0.219 nan 8.230 nan 0.000 0.432 364 Q N -1.239 118.465 119.800 -0.161 0.000 2.084 364 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 364 Q C 1.970 177.896 176.000 -0.122 0.000 0.978 364 Q CA 2.208 57.836 55.803 -0.292 0.000 0.844 364 Q CB -0.294 28.149 28.738 -0.492 0.000 0.898 364 Q HN 0.579 nan 8.270 nan 0.000 0.426 365 T N 0.234 114.752 114.554 -0.061 0.000 2.701 365 T HA -0.199 4.150 4.350 -0.000 0.000 0.263 365 T C 1.495 176.203 174.700 0.012 0.000 1.040 365 T CA 1.343 63.430 62.100 -0.022 0.000 1.147 365 T CB -0.584 68.283 68.868 -0.002 0.000 0.865 365 T HN 0.355 nan 8.240 nan 0.000 0.426 366 Y N 1.703 121.977 120.300 -0.044 0.000 2.114 366 Y HA -0.195 4.355 4.550 -0.000 0.000 0.282 366 Y C 2.090 177.965 175.900 -0.041 0.000 1.165 366 Y CA 1.152 59.234 58.100 -0.030 0.000 1.148 366 Y CB -0.544 37.906 38.460 -0.017 0.000 0.972 366 Y HN 0.150 nan 8.280 nan 0.000 0.504 367 I N 0.012 120.627 120.570 0.076 0.000 2.118 367 I HA -0.383 3.787 4.170 -0.000 0.000 0.241 367 I C 2.641 178.710 176.117 -0.081 0.000 1.070 367 I CA 1.767 63.060 61.300 -0.011 0.000 1.327 367 I CB -0.454 37.555 38.000 0.015 0.000 1.034 367 I HN 0.182 nan 8.210 nan 0.000 0.405 368 R N 0.136 120.592 120.500 -0.073 0.000 2.096 368 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 368 R C 2.064 178.314 176.300 -0.083 0.000 1.127 368 R CA 1.829 57.890 56.100 -0.065 0.000 0.968 368 R CB -0.293 29.972 30.300 -0.059 0.000 0.861 368 R HN 0.603 nan 8.270 nan 0.000 0.440 369 C N -2.004 117.219 119.300 -0.129 0.000 3.104 369 C HA 0.466 4.925 4.460 -0.000 0.000 0.284 369 C C 1.331 176.196 174.990 -0.208 0.000 1.326 369 C CA -0.780 58.160 59.018 -0.131 0.000 1.725 369 C CB 0.226 27.908 27.740 -0.096 0.000 2.156 369 C HN 0.202 nan 8.230 nan 0.000 0.638 370 R N -0.658 119.636 120.500 -0.343 0.000 2.582 370 R HA 0.199 4.539 4.340 -0.000 0.000 0.285 370 R C -0.695 175.382 176.300 -0.372 0.000 0.940 370 R CA 0.041 55.850 56.100 -0.486 0.000 1.072 370 R CB -0.111 29.509 30.300 -1.133 0.000 1.527 370 R HN 0.647 nan 8.270 nan 0.000 0.538 371 H N 2.762 121.623 119.070 -0.348 0.000 2.504 371 H HA 0.322 4.879 4.556 0.000 0.000 0.322 371 H C -2.258 173.026 175.328 -0.074 0.000 1.055 371 H CA -1.711 54.205 56.048 -0.221 0.000 1.231 371 H CB 1.609 31.238 29.762 -0.222 0.000 1.417 371 H HN -0.147 nan 8.280 nan 0.000 0.472 372 P HA 0.212 nan 4.420 nan 0.000 0.284 372 P C -2.746 174.597 177.300 0.072 0.000 1.253 372 P CA -1.701 61.381 63.100 -0.030 0.000 0.800 372 P CB 0.978 32.639 31.700 -0.064 0.000 0.961 373 P HA 0.082 nan 4.420 nan 0.000 0.270 373 P C -1.618 175.720 177.300 0.063 0.000 1.227 373 P CA -0.593 62.556 63.100 0.081 0.000 0.788 373 P CB -0.823 30.904 31.700 0.045 0.000 0.926 374 P HA 0.178 nan 4.420 nan 0.000 0.254 374 P C 0.767 178.117 177.300 0.082 0.000 1.494 374 P CA 0.327 63.464 63.100 0.062 0.000 0.961 374 P CB -0.123 31.601 31.700 0.040 0.000 1.493 375 G N 0.438 109.326 108.800 0.146 0.000 3.189 375 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.225 375 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.225 375 G C 1.245 176.201 174.900 0.094 0.000 1.159 375 G CA 0.506 45.708 45.100 0.170 0.000 0.763 375 G HN 0.414 nan 8.290 nan 0.000 0.549 376 S N -0.798 114.986 115.700 0.140 0.000 2.412 376 S HA 0.130 4.599 4.470 -0.000 0.000 0.223 376 S C 1.289 175.879 174.600 -0.017 0.000 1.048 376 S CA 0.580 58.807 58.200 0.046 0.000 0.954 376 S CB -0.628 62.671 63.200 0.165 0.000 0.840 376 S HN 0.722 nan 8.310 nan 0.000 0.503 377 H N 1.316 120.395 119.070 0.015 0.000 2.964 377 H HA 0.610 5.166 4.556 -0.000 0.000 0.328 377 H C 1.172 176.502 175.328 0.002 0.000 1.030 377 H CA 0.371 56.424 56.048 0.009 0.000 1.445 377 H CB -0.554 29.217 29.762 0.015 0.000 1.449 377 H HN 0.657 nan 8.280 nan 0.000 0.581 378 L N 1.121 122.351 121.223 0.011 0.000 4.496 378 L HA -0.234 4.106 4.340 -0.000 0.000 0.419 378 L C 1.974 178.848 176.870 0.007 0.000 1.139 378 L CA 0.636 55.486 54.840 0.016 0.000 0.975 378 L CB -1.540 40.524 42.059 0.009 0.000 2.099 378 L HN 0.667 nan 8.230 nan 0.000 0.818 379 L N -0.301 120.917 121.223 -0.008 0.000 2.056 379 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 379 L C 2.215 179.094 176.870 0.016 0.000 1.078 379 L CA 2.261 57.076 54.840 -0.042 0.000 0.749 379 L CB -0.476 41.491 42.059 -0.153 0.000 0.901 379 L HN 0.383 nan 8.230 nan 0.000 0.433 380 Y N 0.347 120.612 120.300 -0.058 0.000 2.181 380 Y HA -0.181 4.368 4.550 -0.002 0.000 0.288 380 Y C 2.393 178.279 175.900 -0.023 0.000 1.146 380 Y CA 1.649 59.728 58.100 -0.035 0.000 1.164 380 Y CB -0.617 37.829 38.460 -0.023 0.000 0.982 380 Y HN 0.245 nan 8.280 nan 0.000 0.515 381 A N 0.153 122.947 122.820 -0.044 0.000 1.972 381 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 381 A C 2.191 179.697 177.584 -0.129 0.000 1.169 381 A CA 1.876 53.845 52.037 -0.113 0.000 0.635 381 A CB -0.508 18.484 19.000 -0.013 0.000 0.810 381 A HN 0.533 nan 8.150 nan 0.000 0.446 382 K N -1.014 119.331 120.400 -0.092 0.000 2.155 382 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 382 K C 1.988 178.530 176.600 -0.096 0.000 1.052 382 K CA 1.273 57.514 56.287 -0.076 0.000 0.948 382 K CB -0.199 32.267 32.500 -0.055 0.000 0.728 382 K HN 0.502 nan 8.250 nan 0.000 0.448 383 M N 0.463 119.982 119.600 -0.136 0.000 2.156 383 M HA -0.102 4.377 4.480 -0.000 0.000 0.264 383 M C 1.840 178.041 176.300 -0.166 0.000 1.067 383 M CA 1.082 56.304 55.300 -0.131 0.000 1.131 383 M CB -0.150 32.380 32.600 -0.117 0.000 1.368 383 M HN 0.052 nan 8.290 nan 0.000 0.416 384 I N 0.386 120.778 120.570 -0.296 0.000 2.361 384 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 384 I C 2.448 178.492 176.117 -0.122 0.000 1.133 384 I CA 1.502 62.648 61.300 -0.256 0.000 1.413 384 I CB -1.409 36.371 38.000 -0.368 0.000 1.073 384 I HN 0.341 nan 8.210 nan 0.000 0.424 385 Q N 1.534 121.276 119.800 -0.096 0.000 2.119 385 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 385 Q C 2.053 178.063 176.000 0.016 0.000 0.972 385 Q CA 1.588 57.369 55.803 -0.037 0.000 0.847 385 Q CB -0.100 28.619 28.738 -0.032 0.000 0.903 385 Q HN 0.215 nan 8.270 nan 0.000 0.433 386 K N 0.073 120.496 120.400 0.038 0.000 2.147 386 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 386 K C 2.016 178.721 176.600 0.176 0.000 1.049 386 K CA 0.875 57.271 56.287 0.180 0.000 0.936 386 K CB -0.295 32.292 32.500 0.146 0.000 0.722 386 K HN 0.331 nan 8.250 nan 0.000 0.446 387 L N 0.175 121.429 121.223 0.052 0.000 2.217 387 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 387 L C 2.417 179.277 176.870 -0.018 0.000 1.107 387 L CA 0.853 55.696 54.840 0.006 0.000 0.783 387 L CB -0.434 41.611 42.059 -0.023 0.000 0.919 387 L HN 0.066 nan 8.230 nan 0.000 0.442 388 A N -0.234 122.580 122.820 -0.010 0.000 1.930 388 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 388 A C 1.873 179.443 177.584 -0.023 0.000 1.176 388 A CA 1.358 53.384 52.037 -0.017 0.000 0.632 388 A CB -0.292 18.700 19.000 -0.013 0.000 0.819 388 A HN 0.318 nan 8.150 nan 0.000 0.445 389 D N 0.019 120.420 120.400 0.002 0.000 2.144 389 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 389 D C 1.608 177.807 176.300 -0.168 0.000 0.984 389 D CA 0.742 54.731 54.000 -0.018 0.000 0.834 389 D CB -0.267 40.614 40.800 0.134 0.000 0.955 389 D HN 0.242 nan 8.370 nan 0.000 0.465 390 L N 1.081 122.171 121.223 -0.223 0.000 2.201 390 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 390 L C 2.223 178.981 176.870 -0.187 0.000 1.105 390 L CA 1.165 55.814 54.840 -0.319 0.000 0.775 390 L CB -0.487 41.419 42.059 -0.256 0.000 0.913 390 L HN -0.083 nan 8.230 nan 0.000 0.440 391 R N -1.352 119.081 120.500 -0.112 0.000 2.066 391 R HA -0.008 4.331 4.340 -0.000 0.000 0.232 391 R C 2.359 178.618 176.300 -0.068 0.000 1.131 391 R CA 1.165 57.221 56.100 -0.073 0.000 0.955 391 R CB -1.083 29.191 30.300 -0.044 0.000 0.851 391 R HN 0.252 nan 8.270 nan 0.000 0.432 392 S N 1.381 117.040 115.700 -0.068 0.000 2.359 392 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 392 S C 2.082 176.644 174.600 -0.064 0.000 1.035 392 S CA 1.140 59.309 58.200 -0.052 0.000 1.018 392 S CB -0.207 62.969 63.200 -0.040 0.000 0.876 392 S HN 0.186 nan 8.310 nan 0.000 0.448 393 L N 1.527 122.681 121.223 -0.114 0.000 2.056 393 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 393 L C 2.492 179.306 176.870 -0.093 0.000 1.078 393 L CA 0.975 55.740 54.840 -0.124 0.000 0.749 393 L CB -0.668 41.252 42.059 -0.233 0.000 0.901 393 L HN 0.295 nan 8.230 nan 0.000 0.433 394 N N 0.550 119.183 118.700 -0.111 0.000 2.104 394 N HA -0.271 4.469 4.740 -0.000 0.000 0.190 394 N C 1.802 177.301 175.510 -0.018 0.000 1.024 394 N CA 1.678 54.682 53.050 -0.078 0.000 0.853 394 N CB -0.007 38.434 38.487 -0.077 0.000 1.008 394 N HN 0.383 nan 8.380 nan 0.000 0.424 395 E N -0.080 120.107 120.200 -0.021 0.000 2.110 395 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 395 E C 1.470 178.072 176.600 0.004 0.000 0.988 395 E CA 1.096 57.493 56.400 -0.005 0.000 0.804 395 E CB 0.006 29.700 29.700 -0.010 0.000 0.745 395 E HN 0.286 nan 8.360 nan 0.000 0.458 396 E N 0.124 120.327 120.200 0.005 0.000 2.076 396 E HA -0.187 4.162 4.350 -0.000 0.000 0.190 396 E C 1.952 178.575 176.600 0.038 0.000 0.979 396 E CA 1.242 57.653 56.400 0.018 0.000 0.807 396 E CB -0.451 29.259 29.700 0.016 0.000 0.761 396 E HN 0.371 nan 8.360 nan 0.000 0.454 397 H N -0.199 118.831 119.070 -0.066 0.000 2.353 397 H HA -0.088 4.468 4.556 -0.001 0.000 0.298 397 H C 1.817 177.115 175.328 -0.050 0.000 1.103 397 H CA 1.861 57.858 56.048 -0.085 0.000 1.293 397 H CB 0.120 29.734 29.762 -0.248 0.000 1.372 397 H HN 0.167 nan 8.280 nan 0.000 0.501 398 S N 0.465 116.139 115.700 -0.044 0.000 2.370 398 S HA -0.118 4.351 4.470 -0.000 0.000 0.226 398 S C 2.102 176.674 174.600 -0.046 0.000 1.033 398 S CA 1.315 59.487 58.200 -0.046 0.000 1.011 398 S CB -0.048 63.158 63.200 0.009 0.000 0.852 398 S HN 0.456 nan 8.310 nan 0.000 0.457 399 K N 0.881 121.258 120.400 -0.038 0.000 2.057 399 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 399 K C 2.429 178.976 176.600 -0.089 0.000 1.050 399 K CA 1.053 57.313 56.287 -0.045 0.000 0.935 399 K CB -0.092 32.397 32.500 -0.017 0.000 0.715 399 K HN 0.397 nan 8.250 nan 0.000 0.439 400 Q N -0.807 118.944 119.800 -0.082 0.000 2.245 400 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 400 Q C 1.769 177.612 176.000 -0.261 0.000 0.955 400 Q CA 0.937 56.668 55.803 -0.120 0.000 0.870 400 Q CB 0.001 28.773 28.738 0.057 0.000 0.945 400 Q HN 0.384 nan 8.270 nan 0.000 0.461 401 Y N 1.500 121.583 120.300 -0.362 0.000 2.263 401 Y HA -0.138 4.413 4.550 0.000 0.000 0.292 401 Y C 2.405 178.092 175.900 -0.355 0.000 1.130 401 Y CA 1.294 59.167 58.100 -0.378 0.000 1.179 401 Y CB 0.062 38.260 38.460 -0.437 0.000 0.998 401 Y HN -0.112 nan 8.280 nan 0.000 0.532 402 R N -0.793 119.520 120.500 -0.312 0.000 2.081 402 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 402 R C 2.238 178.015 176.300 -0.872 0.000 1.131 402 R CA 1.896 57.683 56.100 -0.521 0.000 0.960 402 R CB -0.821 29.296 30.300 -0.304 0.000 0.856 402 R HN 0.459 nan 8.270 nan 0.000 0.436 403 C N 0.298 119.280 119.300 -0.530 0.000 2.432 403 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 403 C C 2.507 177.263 174.990 -0.391 0.000 1.249 403 C CA 0.322 59.122 59.018 -0.363 0.000 1.725 403 C CB -0.956 26.678 27.740 -0.177 0.000 2.028 403 C HN 0.539 nan 8.230 nan 0.000 0.477 404 L N 2.083 123.012 121.223 -0.489 0.000 2.079 404 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 404 L C 2.766 179.364 176.870 -0.453 0.000 1.081 404 L CA 2.492 57.041 54.840 -0.485 0.000 0.752 404 L CB -0.613 41.062 42.059 -0.639 0.000 0.896 404 L HN 0.476 nan 8.230 nan 0.000 0.433 405 S N -1.314 114.000 115.700 -0.642 0.000 2.399 405 S HA -0.204 4.265 4.470 -0.000 0.000 0.231 405 S C 2.055 176.515 174.600 -0.233 0.000 1.022 405 S CA 1.199 59.085 58.200 -0.525 0.000 0.983 405 S CB -1.310 61.497 63.200 -0.656 0.000 0.803 405 S HN 0.523 nan 8.310 nan 0.000 0.480 406 F N 1.355 121.196 119.950 -0.183 0.000 2.333 406 F HA 0.055 4.581 4.527 -0.000 0.000 0.300 406 F C 1.664 177.401 175.800 -0.106 0.000 1.083 406 F CA 0.140 58.067 58.000 -0.121 0.000 1.395 406 F CB -0.212 38.725 39.000 -0.106 0.000 1.056 406 F HN 0.281 nan 8.300 nan 0.000 0.529 407 Q N 2.077 121.901 119.800 0.040 0.000 2.289 407 Q HA 0.143 4.483 4.340 -0.000 0.000 0.273 407 Q C -2.367 173.628 176.000 -0.008 0.000 1.029 407 Q CA -1.940 53.860 55.803 -0.005 0.000 0.896 407 Q CB 0.573 29.277 28.738 -0.056 0.000 1.182 407 Q HN -0.097 nan 8.270 nan 0.000 0.385 408 P HA -0.008 nan 4.420 nan 0.000 0.269 408 P C -0.865 176.429 177.300 -0.009 0.000 1.215 408 P CA 0.090 63.189 63.100 -0.002 0.000 0.780 408 P CB 0.515 32.214 31.700 -0.003 0.000 0.898 409 E N -1.032 119.165 120.200 -0.006 0.000 2.328 409 E HA -0.259 4.091 4.350 -0.000 0.000 0.233 409 E C 0.672 177.266 176.600 -0.010 0.000 1.219 409 E CA 0.525 56.923 56.400 -0.004 0.000 0.717 409 E CB -1.901 27.799 29.700 -0.001 0.000 1.210 409 E HN 0.612 nan 8.360 nan 0.000 0.381 410 C N -0.646 118.642 119.300 -0.021 0.000 2.535 410 C HA 0.069 4.529 4.460 -0.000 0.000 0.310 410 C C 2.860 177.837 174.990 -0.021 0.000 1.344 410 C CA 0.977 59.974 59.018 -0.035 0.000 1.831 410 C CB -0.536 27.157 27.740 -0.078 0.000 2.284 410 C HN 0.667 nan 8.230 nan 0.000 0.523 411 S N 1.555 117.246 115.700 -0.014 0.000 2.387 411 S HA -0.232 4.238 4.470 -0.000 0.000 0.230 411 S C 1.826 176.437 174.600 0.018 0.000 1.035 411 S CA 2.083 60.288 58.200 0.008 0.000 1.014 411 S CB -0.781 62.426 63.200 0.012 0.000 0.836 411 S HN 0.690 nan 8.310 nan 0.000 0.466 412 M N 0.913 120.521 119.600 0.012 0.000 2.374 412 M HA 0.018 4.498 4.480 -0.000 0.000 0.264 412 M C 2.023 178.335 176.300 0.020 0.000 1.067 412 M CA 1.243 56.553 55.300 0.016 0.000 1.103 412 M CB -0.393 32.215 32.600 0.014 0.000 1.402 412 M HN 0.334 nan 8.290 nan 0.000 0.444 413 K N 0.033 120.445 120.400 0.020 0.000 2.418 413 K HA 0.165 4.485 4.320 -0.000 0.000 0.195 413 K C 0.739 177.359 176.600 0.035 0.000 1.035 413 K CA 0.245 56.548 56.287 0.027 0.000 1.003 413 K CB 0.279 32.794 32.500 0.024 0.000 0.793 413 K HN 0.284 nan 8.250 nan 0.000 0.494 414 L N -0.323 120.925 121.223 0.041 0.000 2.805 414 L HA 0.306 4.646 4.340 -0.000 0.000 0.242 414 L C 0.662 177.547 176.870 0.027 0.000 1.180 414 L CA -0.857 54.019 54.840 0.059 0.000 1.001 414 L CB 0.869 42.998 42.059 0.117 0.000 1.864 414 L HN -0.013 nan 8.230 nan 0.000 0.551 415 T N -4.749 109.817 114.554 0.020 0.000 2.906 415 T HA 0.392 4.742 4.350 -0.000 0.000 0.295 415 T C -2.386 172.309 174.700 -0.009 0.000 1.075 415 T CA -1.823 60.271 62.100 -0.010 0.000 1.005 415 T CB 1.831 70.672 68.868 -0.046 0.000 1.136 415 T HN 0.166 nan 8.240 nan 0.000 0.498 416 P HA -0.057 nan 4.420 nan 0.000 0.217 416 P C 1.451 178.725 177.300 -0.044 0.000 1.148 416 P CA 0.385 63.474 63.100 -0.017 0.000 0.828 416 P CB 0.068 31.758 31.700 -0.016 0.000 0.783 417 L N -1.108 120.071 121.223 -0.073 0.000 2.095 417 L HA -0.036 4.304 4.340 -0.000 0.000 0.204 417 L C 2.192 178.936 176.870 -0.210 0.000 1.080 417 L CA 1.523 56.288 54.840 -0.126 0.000 0.759 417 L CB -1.030 40.952 42.059 -0.129 0.000 0.914 417 L HN -0.224 nan 8.230 nan 0.000 0.439 418 V N -0.366 119.433 119.914 -0.191 0.000 2.407 418 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 418 V C 2.524 178.523 176.094 -0.159 0.000 1.055 418 V CA 1.799 63.939 62.300 -0.267 0.000 1.049 418 V CB -0.410 31.389 31.823 -0.040 0.000 0.662 418 V HN 0.395 nan 8.190 nan 0.000 0.455 419 L N -0.385 120.838 121.223 0.000 0.000 2.017 419 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 419 L C 2.665 179.549 176.870 0.024 0.000 1.073 419 L CA 1.998 56.902 54.840 0.106 0.000 0.745 419 L CB -0.517 41.596 42.059 0.090 0.000 0.894 419 L HN 0.378 nan 8.230 nan 0.000 0.432 420 E N -0.118 120.052 120.200 -0.051 0.000 2.047 420 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 420 E C 2.217 178.748 176.600 -0.115 0.000 0.987 420 E CA 1.420 57.784 56.400 -0.061 0.000 0.799 420 E CB 0.169 29.831 29.700 -0.064 0.000 0.752 420 E HN 0.269 nan 8.360 nan 0.000 0.449 421 V N 0.270 120.031 119.914 -0.256 0.000 2.427 421 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 421 V C 1.915 177.844 176.094 -0.274 0.000 1.051 421 V CA 1.639 63.724 62.300 -0.358 0.000 1.048 421 V CB -0.445 31.007 31.823 -0.618 0.000 0.666 421 V HN 0.282 nan 8.190 nan 0.000 0.456 422 F N -0.272 119.528 119.950 -0.250 0.000 2.505 422 F HA 0.357 4.883 4.527 -0.002 0.000 0.289 422 F C 1.787 177.420 175.800 -0.279 0.000 1.101 422 F CA 0.105 57.837 58.000 -0.446 0.000 1.446 422 F CB -0.193 38.149 39.000 -1.097 0.000 1.123 422 F HN 0.239 nan 8.300 nan 0.000 0.564 423 G N 0.000 108.865 108.800 0.108 0.000 5.446 423 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 423 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 423 G CA 0.000 45.249 45.100 0.249 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925