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 2gj9_1_C DATA FIRST_RESID 216 DATA SEQUENCE GMKVVIAGRP NAGKSSLLNA LAGREAAIVT DIAGTTRDVL REHIHIDGMP DATA SEQUENCE LHIIDTAGLR EASDEVERIG IERAWQEIEQ ADRVLFMVDG TTTDAVDPAE DATA SEQUENCE IWPEFIARLP AKLPITVVRN KADITGETLG MSEVNGHALI RLSARTGEGV DATA SEQUENCE DVLRNHLKQS M 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 216 G HA2 0.000 nan 3.960 nan 0.000 0.244 216 G HA3 0.000 3.988 3.960 0.047 0.000 0.244 216 G C 0.000 174.917 174.900 0.029 0.000 0.946 216 G CA 0.000 45.129 45.100 0.048 0.000 0.502 217 M N 0.427 120.016 119.600 -0.018 0.000 2.163 217 M HA 0.381 4.890 4.480 0.047 0.000 0.305 217 M C 0.014 176.312 176.300 -0.004 0.000 1.166 217 M CA 0.261 55.552 55.300 -0.015 0.000 1.132 217 M CB 0.718 33.299 32.600 -0.032 0.000 1.413 217 M HN 0.164 nan 8.290 nan 0.000 0.478 218 K N 1.415 121.815 120.400 -0.001 0.000 2.334 218 K HA 0.452 4.800 4.320 0.047 0.000 0.265 218 K C -1.559 175.040 176.600 -0.002 0.000 1.039 218 K CA -0.384 55.909 56.287 0.010 0.000 0.920 218 K CB 1.180 33.673 32.500 -0.011 0.000 1.160 218 K HN 0.383 nan 8.250 nan 0.000 0.451 219 V N 4.277 124.195 119.914 0.006 0.000 2.370 219 V HA 0.227 4.376 4.120 0.047 0.000 0.279 219 V C -0.151 175.961 176.094 0.029 0.000 1.029 219 V CA -0.806 61.501 62.300 0.012 0.000 0.870 219 V CB 1.536 33.358 31.823 -0.000 0.000 0.984 219 V HN 0.381 nan 8.190 nan 0.000 0.451 220 V N 6.943 126.877 119.914 0.032 0.000 2.357 220 V HA 0.458 4.606 4.120 0.047 0.000 0.284 220 V C -0.003 176.140 176.094 0.082 0.000 1.018 220 V CA -0.454 61.868 62.300 0.036 0.000 0.841 220 V CB 1.622 33.438 31.823 -0.012 0.000 0.991 220 V HN 0.677 nan 8.190 nan 0.000 0.437 221 I N 4.634 125.259 120.570 0.092 0.000 2.371 221 I HA 0.675 4.873 4.170 0.047 0.000 0.290 221 I C 0.540 176.759 176.117 0.170 0.000 1.028 221 I CA 0.335 61.712 61.300 0.128 0.000 1.345 221 I CB 1.091 39.151 38.000 0.100 0.000 1.407 221 I HN 0.708 nan 8.210 nan 0.000 0.501 222 A N 4.458 127.437 122.820 0.266 0.000 2.532 222 A HA 1.032 5.380 4.320 0.047 0.000 0.290 222 A C -0.235 177.652 177.584 0.505 0.000 1.143 222 A CA -0.195 52.066 52.037 0.374 0.000 0.728 222 A CB 1.915 21.186 19.000 0.451 0.000 1.317 222 A HN 0.968 nan 8.150 nan 0.000 0.414 223 G N -0.361 108.780 108.800 0.567 0.000 2.356 223 G HA2 0.400 4.389 3.960 0.047 0.000 0.300 223 G HA3 0.400 4.389 3.960 0.047 0.000 0.300 223 G C -1.121 173.991 174.900 0.354 0.000 1.331 223 G CA -1.032 44.408 45.100 0.568 0.000 0.905 223 G HN 0.788 nan 8.290 nan 0.000 0.587 224 R N 0.286 120.894 120.500 0.179 0.000 2.774 224 R HA 0.352 4.720 4.340 0.047 0.000 0.269 224 R C -2.223 174.097 176.300 0.033 0.000 1.068 224 R CA -0.997 55.108 56.100 0.008 0.000 1.180 224 R CB 0.139 30.352 30.300 -0.144 0.000 1.077 224 R HN 0.256 nan 8.270 nan 0.000 0.513 225 P HA -0.063 nan 4.420 nan 0.000 0.266 225 P C -0.473 176.828 177.300 0.001 0.000 1.195 225 P CA 0.409 63.520 63.100 0.019 0.000 0.768 225 P CB 0.367 32.073 31.700 0.010 0.000 0.838 226 N N 0.380 119.086 118.700 0.009 0.000 2.909 226 N HA -0.216 4.552 4.740 0.047 0.000 0.242 226 N C 0.932 176.434 175.510 -0.013 0.000 0.975 226 N CA 1.316 54.364 53.050 -0.003 0.000 0.921 226 N CB -1.740 36.740 38.487 -0.012 0.000 1.112 226 N HN 0.512 nan 8.380 nan 0.000 0.581 227 A N 0.102 122.916 122.820 -0.010 0.000 2.067 227 A HA 0.380 4.728 4.320 0.047 0.000 0.219 227 A C 1.804 179.375 177.584 -0.021 0.000 1.158 227 A CA 2.052 54.072 52.037 -0.029 0.000 0.661 227 A CB -0.332 18.653 19.000 -0.025 0.000 0.801 227 A HN 1.393 nan 8.150 nan 0.000 0.452 228 G N -1.045 107.754 108.800 -0.001 0.000 2.145 228 G HA2 -0.205 3.783 3.960 0.047 0.000 0.176 228 G HA3 -0.205 3.783 3.960 0.047 0.000 0.176 228 G C 0.665 175.575 174.900 0.017 0.000 1.013 228 G CA 0.494 45.596 45.100 0.003 0.000 0.689 228 G HN 0.513 nan 8.290 nan 0.000 0.506 229 K N 0.373 120.794 120.400 0.034 0.000 2.057 229 K HA -0.022 4.327 4.320 0.047 0.000 0.207 229 K C 2.531 179.157 176.600 0.044 0.000 1.049 229 K CA 1.668 57.985 56.287 0.051 0.000 0.931 229 K CB -0.213 32.334 32.500 0.079 0.000 0.714 229 K HN 0.300 nan 8.250 nan 0.000 0.440 230 S N 0.936 116.659 115.700 0.039 0.000 2.387 230 S HA -0.070 4.428 4.470 0.047 0.000 0.226 230 S C 2.110 176.726 174.600 0.028 0.000 1.026 230 S CA 1.092 59.313 58.200 0.036 0.000 0.972 230 S CB -0.102 63.118 63.200 0.034 0.000 0.814 230 S HN 0.219 nan 8.310 nan 0.000 0.477 231 S N 1.973 117.686 115.700 0.022 0.000 2.365 231 S HA -0.123 4.375 4.470 0.047 0.000 0.225 231 S C 1.814 176.424 174.600 0.017 0.000 1.039 231 S CA 1.191 59.401 58.200 0.016 0.000 1.033 231 S CB -0.523 62.682 63.200 0.009 0.000 0.887 231 S HN 0.332 nan 8.310 nan 0.000 0.447 232 L N 1.478 122.712 121.223 0.019 0.000 2.017 232 L HA -0.012 4.356 4.340 0.047 0.000 0.208 232 L C 2.136 179.022 176.870 0.026 0.000 1.073 232 L CA 1.391 56.244 54.840 0.022 0.000 0.745 232 L CB -0.792 41.283 42.059 0.026 0.000 0.894 232 L HN 0.267 nan 8.230 nan 0.000 0.432 233 L N 0.011 121.253 121.223 0.032 0.000 2.021 233 L HA -0.314 4.055 4.340 0.047 0.000 0.215 233 L C 2.149 179.035 176.870 0.028 0.000 1.074 233 L CA 2.379 57.239 54.840 0.034 0.000 0.760 233 L CB -0.954 41.130 42.059 0.041 0.000 0.889 233 L HN 0.478 nan 8.230 nan 0.000 0.433 234 N N -0.944 117.771 118.700 0.025 0.000 2.166 234 N HA -0.154 4.614 4.740 0.047 0.000 0.186 234 N C 1.813 177.334 175.510 0.018 0.000 1.019 234 N CA 0.984 54.047 53.050 0.022 0.000 0.856 234 N CB -0.283 38.215 38.487 0.019 0.000 0.993 234 N HN 0.524 nan 8.380 nan 0.000 0.426 235 A N 1.304 124.134 122.820 0.017 0.000 1.902 235 A HA -0.065 4.284 4.320 0.047 0.000 0.217 235 A C 2.140 179.732 177.584 0.014 0.000 1.181 235 A CA 0.961 53.007 52.037 0.014 0.000 0.623 235 A CB -0.613 18.394 19.000 0.012 0.000 0.818 235 A HN 0.169 nan 8.150 nan 0.000 0.443 236 L N -1.125 120.108 121.223 0.015 0.000 2.093 236 L HA -0.133 4.235 4.340 0.047 0.000 0.208 236 L C 2.876 179.752 176.870 0.010 0.000 1.085 236 L CA 1.051 55.897 54.840 0.011 0.000 0.755 236 L CB -0.337 41.727 42.059 0.010 0.000 0.904 236 L HN 0.442 nan 8.230 nan 0.000 0.435 237 A N -0.670 122.158 122.820 0.015 0.000 2.132 237 A HA 0.238 4.586 4.320 0.047 0.000 0.213 237 A C 1.680 179.276 177.584 0.019 0.000 1.154 237 A CA 0.686 52.733 52.037 0.017 0.000 0.753 237 A CB -0.340 18.674 19.000 0.024 0.000 0.826 237 A HN 0.469 nan 8.150 nan 0.000 0.469 238 G N -0.076 108.735 108.800 0.017 0.000 2.273 238 G HA2 -0.240 3.748 3.960 0.047 0.000 0.280 238 G HA3 -0.240 3.748 3.960 0.047 0.000 0.280 238 G C 0.087 174.997 174.900 0.016 0.000 1.047 238 G CA 1.007 46.117 45.100 0.016 0.000 0.869 238 G HN 1.448 nan 8.290 nan 0.000 0.502 239 R N -2.534 117.977 120.500 0.018 0.000 2.728 239 R HA 0.563 4.931 4.340 0.047 0.000 0.274 239 R C -0.708 175.603 176.300 0.019 0.000 1.032 239 R CA -0.989 55.122 56.100 0.017 0.000 0.866 239 R CB 0.566 30.877 30.300 0.019 0.000 1.263 239 R HN -0.103 nan 8.270 nan 0.000 0.475 240 E N 1.560 121.771 120.200 0.018 0.000 2.148 240 E HA 0.130 4.508 4.350 0.047 0.000 0.308 240 E C 0.533 177.146 176.600 0.022 0.000 1.278 240 E CA 0.486 56.897 56.400 0.018 0.000 1.368 240 E CB 0.829 30.538 29.700 0.015 0.000 1.229 240 E HN 0.656 nan 8.360 nan 0.000 0.494 241 A N 1.326 124.161 122.820 0.025 0.000 1.898 241 A HA 0.061 4.409 4.320 0.047 0.000 0.216 241 A C 1.280 178.883 177.584 0.031 0.000 1.181 241 A CA 1.334 53.389 52.037 0.030 0.000 0.620 241 A CB 0.230 19.251 19.000 0.036 0.000 0.819 241 A HN 0.393 nan 8.150 nan 0.000 0.442 242 A N -0.610 122.228 122.820 0.030 0.000 2.330 242 A HA 0.634 4.982 4.320 0.047 0.000 0.327 242 A C -0.195 177.404 177.584 0.025 0.000 1.155 242 A CA -0.670 51.385 52.037 0.030 0.000 0.803 242 A CB 0.337 19.357 19.000 0.034 0.000 1.208 242 A HN 0.319 nan 8.150 nan 0.000 0.477 243 I N 2.133 122.717 120.570 0.023 0.000 2.741 243 I HA 0.078 4.277 4.170 0.047 0.000 0.288 243 I C -0.377 175.752 176.117 0.020 0.000 1.192 243 I CA 0.462 61.774 61.300 0.020 0.000 1.426 243 I CB 0.535 38.546 38.000 0.019 0.000 1.367 243 I HN 0.261 nan 8.210 nan 0.000 0.563 244 V N 5.765 125.688 119.914 0.016 0.000 2.448 244 V HA 0.594 4.742 4.120 0.047 0.000 0.295 244 V C 0.141 176.242 176.094 0.012 0.000 1.025 244 V CA -0.327 61.982 62.300 0.015 0.000 0.859 244 V CB 1.843 33.673 31.823 0.013 0.000 0.988 244 V HN 0.926 nan 8.190 nan 0.000 0.431 245 T N -0.353 114.207 114.554 0.011 0.000 2.816 245 T HA 0.335 4.714 4.350 0.047 0.000 0.299 245 T C 0.261 174.964 174.700 0.006 0.000 1.230 245 T CA -0.216 61.889 62.100 0.008 0.000 1.007 245 T CB 1.876 70.749 68.868 0.008 0.000 1.289 245 T HN 0.623 nan 8.240 nan 0.000 0.508 246 D N 0.439 120.841 120.400 0.003 0.000 2.378 246 D HA 0.040 4.708 4.640 0.047 0.000 0.227 246 D C 0.458 176.758 176.300 0.000 0.000 1.012 246 D CA 0.023 54.023 54.000 -0.000 0.000 0.905 246 D CB -0.656 40.142 40.800 -0.003 0.000 0.895 246 D HN 0.682 nan 8.370 nan 0.000 0.532 247 I N 1.146 121.718 120.570 0.003 0.000 2.337 247 I HA 0.270 4.469 4.170 0.047 0.000 0.291 247 I C 0.710 176.831 176.117 0.007 0.000 1.046 247 I CA -0.930 60.373 61.300 0.005 0.000 1.324 247 I CB 0.965 38.968 38.000 0.006 0.000 1.409 247 I HN -0.045 nan 8.210 nan 0.000 0.494 248 A N 5.079 127.902 122.820 0.005 0.000 2.546 248 A HA 0.427 4.775 4.320 0.047 0.000 0.243 248 A C 1.267 178.860 177.584 0.015 0.000 1.063 248 A CA 0.565 52.607 52.037 0.008 0.000 0.757 248 A CB -0.272 18.729 19.000 0.002 0.000 0.991 248 A HN 1.259 nan 8.150 nan 0.000 0.503 249 G N 2.138 110.952 108.800 0.023 0.000 2.142 249 G HA2 -0.223 3.766 3.960 0.047 0.000 0.225 249 G HA3 -0.223 3.766 3.960 0.047 0.000 0.225 249 G C 0.739 175.654 174.900 0.026 0.000 1.015 249 G CA 0.772 45.888 45.100 0.027 0.000 0.716 249 G HN 0.976 nan 8.290 nan 0.000 0.508 250 T N 0.673 115.242 114.554 0.025 0.000 2.668 250 T HA 0.033 4.412 4.350 0.047 0.000 0.262 250 T C 1.599 176.316 174.700 0.028 0.000 1.045 250 T CA 1.841 63.955 62.100 0.023 0.000 1.152 250 T CB -0.124 68.757 68.868 0.021 0.000 0.864 250 T HN 0.534 nan 8.240 nan 0.000 0.419 251 T N 1.853 116.428 114.554 0.034 0.000 2.869 251 T HA 0.437 4.815 4.350 0.047 0.000 0.295 251 T C 0.792 175.517 174.700 0.043 0.000 0.987 251 T CA -0.201 61.923 62.100 0.039 0.000 1.109 251 T CB 1.841 70.737 68.868 0.047 0.000 0.932 251 T HN 0.171 nan 8.240 nan 0.000 0.518 252 R N 0.487 121.011 120.500 0.039 0.000 2.977 252 R HA 0.167 4.536 4.340 0.047 0.000 0.161 252 R C 0.000 176.324 176.300 0.040 0.000 0.805 252 R CA -0.331 55.793 56.100 0.041 0.000 1.044 252 R CB 0.249 30.569 30.300 0.033 0.000 1.433 252 R HN 0.513 nan 8.270 nan 0.000 0.570 253 D N 1.631 122.051 120.400 0.033 0.000 2.443 253 D HA 0.021 4.690 4.640 0.047 0.000 0.239 253 D C -0.319 176.000 176.300 0.032 0.000 1.136 253 D CA 0.382 54.400 54.000 0.029 0.000 0.879 253 D CB 1.198 42.013 40.800 0.025 0.000 1.195 253 D HN -0.177 nan 8.370 nan 0.000 0.443 254 V N 3.838 123.768 119.914 0.027 0.000 2.529 254 V HA 0.040 4.188 4.120 0.047 0.000 0.292 254 V C 0.571 176.680 176.094 0.025 0.000 1.028 254 V CA 0.060 62.374 62.300 0.024 0.000 1.074 254 V CB 0.275 32.103 31.823 0.008 0.000 0.958 254 V HN 0.236 nan 8.190 nan 0.000 0.481 255 L N 6.724 127.969 121.223 0.036 0.000 2.322 255 L HA 0.647 5.015 4.340 0.047 0.000 0.281 255 L C 0.052 176.959 176.870 0.063 0.000 1.014 255 L CA -0.594 54.274 54.840 0.047 0.000 0.815 255 L CB 1.536 43.625 42.059 0.050 0.000 1.247 255 L HN 0.540 nan 8.230 nan 0.000 0.421 256 R N 2.543 123.095 120.500 0.087 0.000 2.494 256 R HA 0.597 4.966 4.340 0.047 0.000 0.305 256 R C -0.980 175.475 176.300 0.258 0.000 0.959 256 R CA -0.786 55.419 56.100 0.175 0.000 0.864 256 R CB 2.401 32.730 30.300 0.049 0.000 1.159 256 R HN 0.484 nan 8.270 nan 0.000 0.446 257 E N 1.274 121.636 120.200 0.270 0.000 2.367 257 E HA 0.226 4.604 4.350 0.047 0.000 0.273 257 E C -1.457 175.111 176.600 -0.053 0.000 0.903 257 E CA -0.829 55.641 56.400 0.117 0.000 0.764 257 E CB 2.750 32.490 29.700 0.068 0.000 1.252 257 E HN 0.513 nan 8.360 nan 0.000 0.446 258 H N 1.339 120.254 119.070 -0.257 0.000 2.529 258 H HA 0.632 5.216 4.556 0.048 0.000 0.348 258 H C -0.480 174.745 175.328 -0.171 0.000 1.079 258 H CA -0.588 55.217 56.048 -0.405 0.000 1.198 258 H CB 0.865 30.324 29.762 -0.505 0.000 1.521 258 H HN 0.542 nan 8.280 nan 0.000 0.514 259 I N 0.504 120.846 120.570 -0.381 0.000 3.264 259 I HA 0.527 4.725 4.170 0.047 0.000 0.315 259 I C -1.243 174.715 176.117 -0.264 0.000 1.154 259 I CA -0.960 60.257 61.300 -0.138 0.000 0.962 259 I CB 2.874 40.820 38.000 -0.090 0.000 1.265 259 I HN 0.545 nan 8.210 nan 0.000 0.463 260 H N 2.468 121.497 119.070 -0.069 0.000 2.572 260 H HA 0.642 5.226 4.556 0.048 0.000 0.359 260 H C -1.177 174.124 175.328 -0.045 0.000 1.134 260 H CA -0.619 55.398 56.048 -0.052 0.000 1.187 260 H CB 2.879 32.642 29.762 0.001 0.000 1.597 260 H HN 0.434 nan 8.280 nan 0.000 0.524 261 I N 1.555 122.147 120.570 0.038 0.000 2.447 261 I HA -0.003 4.195 4.170 0.047 0.000 0.287 261 I C -0.264 175.871 176.117 0.029 0.000 1.023 261 I CA -0.672 60.639 61.300 0.019 0.000 1.083 261 I CB 1.755 39.741 38.000 -0.022 0.000 1.245 261 I HN 0.670 nan 8.210 nan 0.000 0.434 262 D N 5.519 125.938 120.400 0.032 0.000 2.903 262 D HA -0.198 4.470 4.640 0.047 0.000 0.210 262 D C 1.286 177.615 176.300 0.048 0.000 1.263 262 D CA 1.950 55.969 54.000 0.031 0.000 0.661 262 D CB -0.355 40.455 40.800 0.017 0.000 0.936 262 D HN 1.052 nan 8.370 nan 0.000 0.392 263 G N 0.842 109.693 108.800 0.086 0.000 2.212 263 G HA2 -0.388 3.600 3.960 0.047 0.000 0.266 263 G HA3 -0.388 3.600 3.960 0.047 0.000 0.266 263 G C 0.529 175.556 174.900 0.211 0.000 0.978 263 G CA 0.381 45.564 45.100 0.139 0.000 0.632 263 G HN 0.593 nan 8.290 nan 0.000 0.537 264 M N 3.155 122.813 119.600 0.097 0.000 2.143 264 M HA 0.420 4.928 4.480 0.047 0.000 0.348 264 M C -2.035 174.181 176.300 -0.140 0.000 1.375 264 M CA -2.008 53.297 55.300 0.009 0.000 1.124 264 M CB 1.066 33.650 32.600 -0.028 0.000 1.669 264 M HN 0.025 nan 8.290 nan 0.000 0.469 265 P HA 0.292 nan 4.420 nan 0.000 0.271 265 P C -1.462 175.541 177.300 -0.496 0.000 1.218 265 P CA -0.043 62.645 63.100 -0.687 0.000 0.780 265 P CB 0.870 32.425 31.700 -0.243 0.000 0.901 266 L N 1.413 122.154 121.223 -0.803 0.000 2.505 266 L HA 0.341 4.710 4.340 0.047 0.000 0.259 266 L C -0.179 176.278 176.870 -0.688 0.000 0.952 266 L CA -0.719 53.815 54.840 -0.510 0.000 0.840 266 L CB 2.167 44.046 42.059 -0.300 0.000 1.358 266 L HN 0.418 nan 8.230 nan 0.000 0.409 267 H N 2.968 121.871 119.070 -0.278 0.000 2.562 267 H HA 0.480 5.064 4.556 0.047 0.000 0.314 267 H C -0.621 174.651 175.328 -0.093 0.000 1.079 267 H CA -0.349 55.624 56.048 -0.125 0.000 1.349 267 H CB 0.983 30.745 29.762 0.001 0.000 1.432 267 H HN 0.194 nan 8.280 nan 0.000 0.479 268 I N 6.534 127.150 120.570 0.076 0.000 2.339 268 I HA 0.222 4.421 4.170 0.047 0.000 0.290 268 I C -0.150 176.039 176.117 0.121 0.000 0.994 268 I CA -0.384 60.953 61.300 0.061 0.000 1.191 268 I CB 0.833 38.840 38.000 0.011 0.000 1.343 268 I HN 0.542 nan 8.210 nan 0.000 0.458 269 I N 5.089 125.709 120.570 0.084 0.000 2.410 269 I HA 0.256 4.455 4.170 0.047 0.000 0.286 269 I C -0.310 175.842 176.117 0.059 0.000 1.009 269 I CA -0.462 60.878 61.300 0.068 0.000 1.111 269 I CB 2.023 40.036 38.000 0.023 0.000 1.262 269 I HN 0.442 nan 8.210 nan 0.000 0.443 270 D N 4.499 124.935 120.400 0.060 0.000 2.229 270 D HA 0.636 5.305 4.640 0.047 0.000 0.249 270 D C -0.532 175.804 176.300 0.061 0.000 1.027 270 D CA 0.090 54.127 54.000 0.063 0.000 0.923 270 D CB 1.583 42.419 40.800 0.059 0.000 1.174 270 D HN 0.595 nan 8.370 nan 0.000 0.443 271 T N -1.051 113.548 114.554 0.075 0.000 2.883 271 T HA 0.719 5.098 4.350 0.047 0.000 0.301 271 T C -0.372 174.385 174.700 0.095 0.000 1.158 271 T CA -0.883 61.265 62.100 0.079 0.000 1.007 271 T CB 0.990 69.910 68.868 0.087 0.000 1.186 271 T HN 0.459 nan 8.240 nan 0.000 0.499 272 A N 1.030 123.905 122.820 0.092 0.000 2.567 272 A HA 0.526 4.875 4.320 0.047 0.000 0.240 272 A C 1.160 178.824 177.584 0.133 0.000 1.053 272 A CA 0.202 52.297 52.037 0.098 0.000 0.755 272 A CB -0.908 18.145 19.000 0.088 0.000 0.978 272 A HN 1.552 nan 8.150 nan 0.000 0.507 273 G N 1.507 110.377 108.800 0.116 0.000 2.321 273 G HA2 0.374 4.362 3.960 0.047 0.000 0.237 273 G HA3 0.374 4.362 3.960 0.047 0.000 0.237 273 G C 0.029 175.025 174.900 0.159 0.000 1.282 273 G CA -0.477 44.703 45.100 0.133 0.000 0.886 273 G HN 0.778 nan 8.290 nan 0.000 0.528 274 L N 2.959 124.323 121.223 0.235 0.000 2.315 274 L HA 0.530 4.899 4.340 0.047 0.000 0.283 274 L C 0.891 177.871 176.870 0.183 0.000 1.089 274 L CA -0.358 54.662 54.840 0.300 0.000 0.833 274 L CB 0.130 42.558 42.059 0.614 0.000 1.170 274 L HN 0.862 nan 8.230 nan 0.000 0.442 275 R N 1.419 122.003 120.500 0.141 0.000 2.762 275 R HA 0.418 4.786 4.340 0.047 0.000 0.271 275 R C -1.195 175.149 176.300 0.072 0.000 1.038 275 R CA -1.017 55.133 56.100 0.084 0.000 0.906 275 R CB 1.272 31.590 30.300 0.029 0.000 1.259 275 R HN 0.297 nan 8.270 nan 0.000 0.457 276 E N 0.581 120.811 120.200 0.049 0.000 2.180 276 E HA 0.397 4.775 4.350 0.047 0.000 0.283 276 E C -1.174 175.442 176.600 0.025 0.000 1.061 276 E CA -0.244 56.175 56.400 0.032 0.000 0.861 276 E CB 1.371 31.086 29.700 0.025 0.000 1.056 276 E HN 0.553 nan 8.360 nan 0.000 0.407 277 A N 3.072 125.907 122.820 0.025 0.000 2.342 277 A HA 0.294 4.642 4.320 0.047 0.000 0.323 277 A C 0.684 178.279 177.584 0.017 0.000 1.125 277 A CA -0.352 51.699 52.037 0.023 0.000 0.785 277 A CB 1.442 20.460 19.000 0.030 0.000 1.221 277 A HN 0.670 nan 8.150 nan 0.000 0.463 278 S N 1.079 116.787 115.700 0.014 0.000 2.456 278 S HA -0.024 4.474 4.470 0.047 0.000 0.224 278 S C 0.506 175.113 174.600 0.011 0.000 1.035 278 S CA 0.776 58.983 58.200 0.011 0.000 0.940 278 S CB -0.201 63.004 63.200 0.008 0.000 0.799 278 S HN 0.770 nan 8.310 nan 0.000 0.508 279 D N 1.813 122.221 120.400 0.013 0.000 2.417 279 D HA 0.045 4.713 4.640 0.047 0.000 0.250 279 D C 0.905 177.214 176.300 0.015 0.000 1.166 279 D CA 0.158 54.166 54.000 0.014 0.000 0.881 279 D CB 1.072 41.881 40.800 0.015 0.000 1.164 279 D HN 0.477 nan 8.370 nan 0.000 0.467 280 E N 2.354 122.562 120.200 0.013 0.000 2.048 280 E HA -0.226 4.153 4.350 0.047 0.000 0.202 280 E C 1.923 178.534 176.600 0.017 0.000 1.021 280 E CA 1.694 58.103 56.400 0.014 0.000 0.825 280 E CB 0.187 29.894 29.700 0.011 0.000 0.756 280 E HN 0.462 nan 8.360 nan 0.000 0.454 281 V N 0.978 120.902 119.914 0.017 0.000 2.332 281 V HA -0.269 3.880 4.120 0.047 0.000 0.248 281 V C 2.405 178.515 176.094 0.026 0.000 1.055 281 V CA 2.276 64.588 62.300 0.020 0.000 1.038 281 V CB -0.671 31.163 31.823 0.018 0.000 0.651 281 V HN 0.375 nan 8.190 nan 0.000 0.450 282 E N 0.247 120.463 120.200 0.027 0.000 2.077 282 E HA -0.246 4.133 4.350 0.047 0.000 0.193 282 E C 2.489 179.112 176.600 0.038 0.000 0.989 282 E CA 1.339 57.759 56.400 0.033 0.000 0.800 282 E CB -0.034 29.684 29.700 0.031 0.000 0.746 282 E HN 0.554 nan 8.360 nan 0.000 0.452 283 R N 0.059 120.578 120.500 0.032 0.000 2.096 283 R HA -0.103 4.265 4.340 0.047 0.000 0.235 283 R C 2.486 178.807 176.300 0.036 0.000 1.127 283 R CA 1.352 57.471 56.100 0.032 0.000 0.968 283 R CB -0.289 30.025 30.300 0.022 0.000 0.861 283 R HN 0.297 nan 8.270 nan 0.000 0.440 284 I N 0.002 120.591 120.570 0.031 0.000 2.315 284 I HA -0.151 4.047 4.170 0.047 0.000 0.248 284 I C 2.465 178.606 176.117 0.040 0.000 1.117 284 I CA 1.339 62.658 61.300 0.031 0.000 1.404 284 I CB -0.466 37.548 38.000 0.024 0.000 1.071 284 I HN 0.307 nan 8.210 nan 0.000 0.419 285 G N 0.842 109.668 108.800 0.044 0.000 2.421 285 G HA2 -0.129 3.859 3.960 0.047 0.000 0.217 285 G HA3 -0.129 3.859 3.960 0.047 0.000 0.217 285 G C 1.682 176.626 174.900 0.073 0.000 1.143 285 G CA 0.349 45.480 45.100 0.052 0.000 0.784 285 G HN 0.294 nan 8.290 nan 0.000 0.541 286 I N 0.498 121.117 120.570 0.082 0.000 2.353 286 I HA -0.087 4.111 4.170 0.047 0.000 0.248 286 I C 2.675 178.873 176.117 0.135 0.000 1.119 286 I CA 0.848 62.218 61.300 0.116 0.000 1.417 286 I CB -0.173 37.889 38.000 0.103 0.000 1.078 286 I HN 0.232 nan 8.210 nan 0.000 0.421 287 E N 0.857 121.113 120.200 0.095 0.000 2.085 287 E HA -0.255 4.123 4.350 0.047 0.000 0.194 287 E C 2.290 178.952 176.600 0.103 0.000 0.994 287 E CA 1.200 57.658 56.400 0.097 0.000 0.801 287 E CB -0.174 29.560 29.700 0.057 0.000 0.743 287 E HN 0.494 nan 8.360 nan 0.000 0.453 288 R N 0.412 120.956 120.500 0.074 0.000 2.115 288 R HA -0.011 4.357 4.340 0.047 0.000 0.226 288 R C 2.390 178.721 176.300 0.052 0.000 1.100 288 R CA 0.836 56.966 56.100 0.049 0.000 0.980 288 R CB -0.221 30.098 30.300 0.033 0.000 0.875 288 R HN 0.101 nan 8.270 nan 0.000 0.445 289 A N 0.516 123.389 122.820 0.089 0.000 1.883 289 A HA -0.199 4.150 4.320 0.047 0.000 0.217 289 A C 1.703 179.318 177.584 0.052 0.000 1.186 289 A CA 1.115 53.208 52.037 0.092 0.000 0.624 289 A CB -0.791 18.305 19.000 0.160 0.000 0.822 289 A HN 0.447 nan 8.150 nan 0.000 0.444 290 W N 0.364 121.639 121.300 -0.041 0.000 2.388 290 W HA -0.156 4.534 4.660 0.051 0.000 0.294 290 W C 2.669 179.130 176.519 -0.098 0.000 1.212 290 W CA 1.721 59.008 57.345 -0.097 0.000 1.271 290 W CB -0.220 29.173 29.460 -0.110 0.000 1.126 290 W HN 0.632 nan 8.180 nan 0.000 0.535 291 Q N 0.050 119.845 119.800 -0.007 0.000 2.124 291 Q HA -0.222 4.146 4.340 0.047 0.000 0.202 291 Q C 1.808 177.723 176.000 -0.141 0.000 0.977 291 Q CA 1.668 57.431 55.803 -0.066 0.000 0.850 291 Q CB -0.337 28.397 28.738 -0.007 0.000 0.901 291 Q HN 0.081 nan 8.270 nan 0.000 0.429 292 E N 0.719 120.842 120.200 -0.129 0.000 2.077 292 E HA -0.152 4.226 4.350 0.047 0.000 0.193 292 E C 2.035 178.508 176.600 -0.212 0.000 0.989 292 E CA 1.097 57.416 56.400 -0.135 0.000 0.800 292 E CB -0.194 29.457 29.700 -0.083 0.000 0.746 292 E HN 0.501 nan 8.360 nan 0.000 0.452 293 I N 1.063 121.420 120.570 -0.356 0.000 2.202 293 I HA -0.224 3.975 4.170 0.047 0.000 0.242 293 I C 2.240 178.035 176.117 -0.537 0.000 1.091 293 I CA 1.032 62.037 61.300 -0.492 0.000 1.368 293 I CB -0.156 37.342 38.000 -0.836 0.000 1.058 293 I HN 0.048 nan 8.210 nan 0.000 0.410 294 E N 0.217 120.033 120.200 -0.640 0.000 2.160 294 E HA -0.244 4.134 4.350 0.047 0.000 0.195 294 E C 1.757 178.204 176.600 -0.256 0.000 0.991 294 E CA 0.918 57.040 56.400 -0.463 0.000 0.810 294 E CB -0.001 29.483 29.700 -0.360 0.000 0.742 294 E HN 0.460 nan 8.360 nan 0.000 0.466 295 Q N -0.542 119.134 119.800 -0.207 0.000 2.319 295 Q HA 0.206 4.575 4.340 0.047 0.000 0.202 295 Q C 0.144 176.080 176.000 -0.107 0.000 0.896 295 Q CA 0.010 55.735 55.803 -0.130 0.000 0.942 295 Q CB 0.733 29.408 28.738 -0.105 0.000 1.083 295 Q HN 0.102 nan 8.270 nan 0.000 0.510 296 A N 1.255 124.001 122.820 -0.124 0.000 2.483 296 A HA -0.012 4.337 4.320 0.047 0.000 0.238 296 A C 0.740 178.289 177.584 -0.058 0.000 1.070 296 A CA 0.055 52.042 52.037 -0.084 0.000 0.770 296 A CB 0.346 19.293 19.000 -0.088 0.000 1.008 296 A HN 0.080 nan 8.150 nan 0.000 0.497 297 D N -0.086 120.292 120.400 -0.035 0.000 2.162 297 D HA 0.024 4.692 4.640 0.047 0.000 0.203 297 D C 0.872 177.166 176.300 -0.010 0.000 0.967 297 D CA 1.188 55.174 54.000 -0.024 0.000 0.840 297 D CB 0.264 41.051 40.800 -0.022 0.000 0.972 297 D HN 0.609 nan 8.370 nan 0.000 0.482 298 R N 0.024 120.524 120.500 0.000 0.000 2.668 298 R HA 0.414 4.782 4.340 0.047 0.000 0.272 298 R C -1.946 174.387 176.300 0.055 0.000 1.019 298 R CA -0.503 55.618 56.100 0.035 0.000 0.894 298 R CB 1.964 32.285 30.300 0.035 0.000 1.228 298 R HN -0.277 nan 8.270 nan 0.000 0.460 299 V N 5.007 124.983 119.914 0.103 0.000 2.417 299 V HA 0.391 4.539 4.120 0.047 0.000 0.291 299 V C -0.082 176.134 176.094 0.203 0.000 1.024 299 V CA -0.811 61.575 62.300 0.144 0.000 0.861 299 V CB 1.652 33.586 31.823 0.186 0.000 0.985 299 V HN 0.602 nan 8.190 nan 0.000 0.436 300 L N 5.409 126.748 121.223 0.193 0.000 2.282 300 L HA 0.386 4.755 4.340 0.047 0.000 0.287 300 L C -0.414 176.619 176.870 0.273 0.000 1.075 300 L CA -0.240 54.718 54.840 0.196 0.000 0.839 300 L CB 0.311 42.453 42.059 0.139 0.000 1.219 300 L HN 0.558 nan 8.230 nan 0.000 0.434 301 F N 5.088 125.092 119.950 0.090 0.000 2.439 301 F HA 0.320 4.867 4.527 0.033 0.000 0.356 301 F C 0.084 175.881 175.800 -0.005 0.000 1.161 301 F CA -0.770 57.253 58.000 0.038 0.000 1.151 301 F CB 0.625 39.539 39.000 -0.143 0.000 1.222 301 F HN 0.405 nan 8.300 nan 0.000 0.558 302 M N 6.149 125.704 119.600 -0.075 0.000 2.209 302 M HA 0.490 4.999 4.480 0.047 0.000 0.355 302 M C -1.263 174.774 176.300 -0.438 0.000 1.171 302 M CA -0.519 54.650 55.300 -0.218 0.000 1.069 302 M CB 1.143 33.721 32.600 -0.038 0.000 1.622 302 M HN 0.298 nan 8.290 nan 0.000 0.459 303 V N 2.744 122.380 119.914 -0.465 0.000 2.604 303 V HA 0.229 4.377 4.120 0.047 0.000 0.305 303 V C -0.311 175.653 176.094 -0.216 0.000 1.043 303 V CA -1.032 61.030 62.300 -0.397 0.000 0.888 303 V CB 1.862 33.411 31.823 -0.457 0.000 0.995 303 V HN 0.703 nan 8.190 nan 0.000 0.429 304 D N 3.217 123.525 120.400 -0.153 0.000 2.402 304 D HA 0.037 4.705 4.640 0.047 0.000 0.268 304 D C 1.375 177.610 176.300 -0.109 0.000 1.294 304 D CA 0.882 54.817 54.000 -0.107 0.000 0.945 304 D CB 1.482 42.233 40.800 -0.082 0.000 1.112 304 D HN 0.738 nan 8.370 nan 0.000 0.517 305 G N 2.774 111.516 108.800 -0.097 0.000 2.470 305 G HA2 -0.257 3.731 3.960 0.047 0.000 0.220 305 G HA3 -0.257 3.731 3.960 0.047 0.000 0.220 305 G C 1.459 176.318 174.900 -0.069 0.000 1.121 305 G CA 1.214 46.261 45.100 -0.088 0.000 0.766 305 G HN 0.607 nan 8.290 nan 0.000 0.553 306 T N -1.327 113.191 114.554 -0.060 0.000 3.085 306 T HA -0.082 4.296 4.350 0.047 0.000 0.263 306 T C 2.275 176.945 174.700 -0.050 0.000 1.127 306 T CA 1.815 63.886 62.100 -0.048 0.000 1.103 306 T CB -0.412 68.431 68.868 -0.041 0.000 0.921 306 T HN 0.317 nan 8.240 nan 0.000 0.510 307 T N -1.760 112.757 114.554 -0.062 0.000 3.067 307 T HA 0.261 4.640 4.350 0.047 0.000 0.257 307 T C 0.706 175.372 174.700 -0.057 0.000 1.105 307 T CA 0.526 62.590 62.100 -0.061 0.000 1.104 307 T CB -0.068 68.755 68.868 -0.075 0.000 0.925 307 T HN 0.490 nan 8.240 nan 0.000 0.498 308 T N -0.268 114.250 114.554 -0.059 0.000 3.003 308 T HA 0.245 4.624 4.350 0.047 0.000 0.354 308 T C -1.503 173.166 174.700 -0.051 0.000 1.651 308 T CA -0.657 61.413 62.100 -0.051 0.000 1.103 308 T CB 1.495 70.330 68.868 -0.054 0.000 1.450 308 T HN -0.037 nan 8.240 nan 0.000 0.484 309 D N 1.759 122.135 120.400 -0.039 0.000 2.342 309 D HA 0.314 4.982 4.640 0.047 0.000 0.221 309 D C 0.867 177.146 176.300 -0.035 0.000 1.101 309 D CA 0.007 53.985 54.000 -0.037 0.000 0.837 309 D CB 0.661 41.445 40.800 -0.028 0.000 0.938 309 D HN 0.710 nan 8.370 nan 0.000 0.508 310 A N 0.758 123.556 122.820 -0.036 0.000 2.407 310 A HA 0.278 4.626 4.320 0.047 0.000 0.248 310 A C 1.358 178.915 177.584 -0.044 0.000 1.082 310 A CA -0.221 51.799 52.037 -0.028 0.000 0.785 310 A CB 0.780 19.770 19.000 -0.017 0.000 1.020 310 A HN 0.084 nan 8.150 nan 0.000 0.489 311 V N -1.561 118.334 119.914 -0.031 0.000 3.539 311 V HA 0.210 4.358 4.120 0.047 0.000 0.262 311 V C 0.443 176.518 176.094 -0.031 0.000 1.381 311 V CA 0.621 62.897 62.300 -0.041 0.000 1.060 311 V CB -0.315 31.492 31.823 -0.027 0.000 0.842 311 V HN 0.752 nan 8.190 nan 0.000 0.445 312 D N 2.704 123.100 120.400 -0.006 0.000 2.277 312 D HA 0.272 4.940 4.640 0.047 0.000 0.249 312 D C -1.536 174.765 176.300 0.002 0.000 1.134 312 D CA -1.653 52.350 54.000 0.005 0.000 0.863 312 D CB 2.480 43.300 40.800 0.034 0.000 1.143 312 D HN 0.158 nan 8.370 nan 0.000 0.458 313 P HA -0.093 nan 4.420 nan 0.000 0.217 313 P C 1.038 178.364 177.300 0.043 0.000 1.151 313 P CA 0.742 63.856 63.100 0.022 0.000 0.828 313 P CB 0.199 31.803 31.700 -0.159 0.000 0.788 314 A N 0.378 123.203 122.820 0.008 0.000 1.972 314 A HA -0.203 4.145 4.320 0.047 0.000 0.219 314 A C 2.384 180.013 177.584 0.075 0.000 1.169 314 A CA 1.674 53.739 52.037 0.047 0.000 0.635 314 A CB -1.258 17.778 19.000 0.061 0.000 0.810 314 A HN 0.242 nan 8.150 nan 0.000 0.446 315 E N -0.002 120.242 120.200 0.073 0.000 2.015 315 E HA -0.152 4.227 4.350 0.047 0.000 0.191 315 E C 1.831 178.499 176.600 0.113 0.000 0.991 315 E CA 1.405 57.851 56.400 0.076 0.000 0.802 315 E CB -0.247 29.483 29.700 0.049 0.000 0.759 315 E HN 0.633 nan 8.360 nan 0.000 0.447 316 I N -0.687 119.962 120.570 0.132 0.000 2.179 316 I HA -0.168 4.030 4.170 0.047 0.000 0.242 316 I C 0.990 177.319 176.117 0.354 0.000 1.088 316 I CA 0.655 62.063 61.300 0.180 0.000 1.357 316 I CB -0.079 37.995 38.000 0.123 0.000 1.051 316 I HN 0.256 nan 8.210 nan 0.000 0.409 317 W N 3.187 124.554 121.300 0.113 0.000 2.319 317 W HA 0.361 5.026 4.660 0.008 0.000 0.288 317 W C -2.103 174.392 176.519 -0.040 0.000 0.959 317 W CA -3.164 54.156 57.345 -0.042 0.000 1.784 317 W CB 0.322 29.630 29.460 -0.254 0.000 1.848 317 W HN -0.077 nan 8.180 nan 0.000 0.408 318 P HA -0.205 nan 4.420 nan 0.000 0.219 318 P C 1.072 178.307 177.300 -0.108 0.000 1.146 318 P CA 1.740 64.877 63.100 0.061 0.000 0.808 318 P CB 0.558 32.322 31.700 0.107 0.000 0.779 319 E N -1.694 118.312 120.200 -0.324 0.000 2.285 319 E HA -0.048 4.331 4.350 0.047 0.000 0.194 319 E C 1.520 177.644 176.600 -0.793 0.000 0.997 319 E CA 0.523 56.610 56.400 -0.523 0.000 0.845 319 E CB -0.778 28.704 29.700 -0.363 0.000 0.782 319 E HN 0.322 nan 8.360 nan 0.000 0.491 320 F N -0.047 119.203 119.950 -1.166 0.000 2.390 320 F HA 0.098 4.652 4.527 0.045 0.000 0.281 320 F C 1.602 177.221 175.800 -0.302 0.000 1.016 320 F CA 0.200 57.681 58.000 -0.865 0.000 1.286 320 F CB -0.353 37.976 39.000 -1.117 0.000 1.134 320 F HN -0.172 nan 8.300 nan 0.000 0.597 321 I N 2.024 122.792 120.570 0.330 0.000 2.163 321 I HA -0.233 3.966 4.170 0.047 0.000 0.243 321 I C 2.757 178.930 176.117 0.093 0.000 1.085 321 I CA 1.577 63.024 61.300 0.246 0.000 1.347 321 I CB -2.219 35.838 38.000 0.095 0.000 1.044 321 I HN 0.297 nan 8.210 nan 0.000 0.408 322 A N 1.277 124.104 122.820 0.012 0.000 2.076 322 A HA -0.188 4.161 4.320 0.047 0.000 0.220 322 A C 1.983 179.557 177.584 -0.018 0.000 1.160 322 A CA 1.447 53.475 52.037 -0.014 0.000 0.653 322 A CB -0.621 18.349 19.000 -0.049 0.000 0.801 322 A HN 0.643 nan 8.150 nan 0.000 0.455 323 R N -1.122 119.369 120.500 -0.014 0.000 2.633 323 R HA 0.601 4.970 4.340 0.047 0.000 0.348 323 R C -0.727 175.678 176.300 0.176 0.000 1.100 323 R CA -0.247 55.880 56.100 0.045 0.000 1.068 323 R CB -0.241 30.010 30.300 -0.081 0.000 1.351 323 R HN 0.330 nan 8.270 nan 0.000 0.575 324 L N 0.862 122.130 121.223 0.075 0.000 2.354 324 L HA 0.590 4.959 4.340 0.047 0.000 0.264 324 L C -2.348 174.526 176.870 0.006 0.000 1.008 324 L CA -2.795 52.038 54.840 -0.011 0.000 0.819 324 L CB 2.112 44.109 42.059 -0.104 0.000 1.339 324 L HN -0.087 nan 8.230 nan 0.000 0.420 325 P HA 0.085 nan 4.420 nan 0.000 0.269 325 P C 0.284 177.600 177.300 0.025 0.000 1.209 325 P CA -0.155 62.946 63.100 0.001 0.000 0.776 325 P CB 0.834 32.524 31.700 -0.016 0.000 0.876 326 A N 3.123 125.960 122.820 0.029 0.000 1.903 326 A HA -0.306 4.043 4.320 0.047 0.000 0.219 326 A C 2.115 179.717 177.584 0.029 0.000 1.191 326 A CA 2.415 54.474 52.037 0.036 0.000 0.638 326 A CB -1.178 17.835 19.000 0.021 0.000 0.823 326 A HN 0.605 nan 8.150 nan 0.000 0.451 327 K N -0.895 119.513 120.400 0.013 0.000 2.074 327 K HA -0.113 4.235 4.320 0.047 0.000 0.209 327 K C 0.632 177.240 176.600 0.013 0.000 1.048 327 K CA 0.834 57.124 56.287 0.005 0.000 0.926 327 K CB -0.556 31.941 32.500 -0.004 0.000 0.713 327 K HN 0.341 nan 8.250 nan 0.000 0.444 328 L N 2.986 124.218 121.223 0.015 0.000 2.745 328 L HA 0.055 4.424 4.340 0.047 0.000 0.273 328 L C -2.381 174.530 176.870 0.068 0.000 1.156 328 L CA -1.046 53.806 54.840 0.020 0.000 0.982 328 L CB -0.038 42.015 42.059 -0.010 0.000 1.295 328 L HN 0.078 nan 8.230 nan 0.000 0.483 329 P HA 0.224 nan 4.420 nan 0.000 0.271 329 P C -0.754 176.642 177.300 0.159 0.000 1.226 329 P CA 0.154 63.314 63.100 0.100 0.000 0.765 329 P CB 0.598 32.338 31.700 0.066 0.000 0.835 330 I N 2.031 122.754 120.570 0.255 0.000 2.498 330 I HA 0.423 4.621 4.170 0.047 0.000 0.290 330 I C -0.967 175.336 176.117 0.309 0.000 1.032 330 I CA -0.277 61.196 61.300 0.287 0.000 1.073 330 I CB 1.888 40.060 38.000 0.286 0.000 1.251 330 I HN 0.115 nan 8.210 nan 0.000 0.426 331 T N 6.624 121.323 114.554 0.242 0.000 2.771 331 T HA 0.403 4.782 4.350 0.047 0.000 0.281 331 T C -0.409 174.354 174.700 0.106 0.000 0.982 331 T CA -0.377 61.825 62.100 0.169 0.000 0.978 331 T CB 1.567 70.560 68.868 0.209 0.000 0.930 331 T HN 0.337 nan 8.240 nan 0.000 0.447 332 V N 4.415 124.344 119.914 0.025 0.000 2.432 332 V HA 0.268 4.416 4.120 0.047 0.000 0.271 332 V C 0.104 176.144 176.094 -0.090 0.000 1.046 332 V CA -0.516 61.748 62.300 -0.059 0.000 0.945 332 V CB 1.053 32.819 31.823 -0.096 0.000 0.992 332 V HN 0.669 nan 8.190 nan 0.000 0.471 333 V N 6.629 126.470 119.914 -0.121 0.000 2.357 333 V HA 0.426 4.575 4.120 0.047 0.000 0.284 333 V C 0.305 176.304 176.094 -0.159 0.000 1.018 333 V CA -0.741 61.496 62.300 -0.105 0.000 0.841 333 V CB 1.314 33.105 31.823 -0.053 0.000 0.991 333 V HN 0.783 nan 8.190 nan 0.000 0.437 334 R N 3.546 123.967 120.500 -0.131 0.000 2.230 334 R HA 0.334 4.702 4.340 0.047 0.000 0.337 334 R C -0.189 176.054 176.300 -0.094 0.000 1.063 334 R CA -0.391 55.630 56.100 -0.132 0.000 0.935 334 R CB 0.594 30.827 30.300 -0.111 0.000 1.121 334 R HN 0.671 nan 8.270 nan 0.000 0.486 335 N N 1.405 120.047 118.700 -0.096 0.000 2.458 335 N HA 0.124 4.892 4.740 0.047 0.000 0.271 335 N C -0.366 175.109 175.510 -0.059 0.000 1.210 335 N CA -0.288 52.722 53.050 -0.066 0.000 0.978 335 N CB 0.648 39.099 38.487 -0.062 0.000 1.206 335 N HN 0.414 nan 8.380 nan 0.000 0.536 336 K N -0.810 119.564 120.400 -0.043 0.000 3.230 336 K HA -0.193 4.155 4.320 0.047 0.000 0.285 336 K C 0.530 177.109 176.600 -0.035 0.000 1.196 336 K CA 0.611 56.877 56.287 -0.036 0.000 0.838 336 K CB -2.089 30.387 32.500 -0.040 0.000 1.262 336 K HN 0.534 nan 8.250 nan 0.000 0.492 337 A N 1.818 124.618 122.820 -0.034 0.000 2.084 337 A HA -0.238 4.110 4.320 0.047 0.000 0.221 337 A C 1.943 179.513 177.584 -0.024 0.000 1.161 337 A CA 2.006 54.025 52.037 -0.030 0.000 0.653 337 A CB -0.336 18.647 19.000 -0.028 0.000 0.802 337 A HN 0.634 nan 8.150 nan 0.000 0.457 338 D N -0.302 120.086 120.400 -0.021 0.000 2.264 338 D HA -0.122 4.547 4.640 0.047 0.000 0.208 338 D C 1.477 177.767 176.300 -0.017 0.000 0.966 338 D CA 0.878 54.868 54.000 -0.017 0.000 0.864 338 D CB -0.226 40.566 40.800 -0.014 0.000 0.933 338 D HN 0.401 nan 8.370 nan 0.000 0.499 339 I N 1.430 121.988 120.570 -0.021 0.000 2.810 339 I HA -0.098 4.101 4.170 0.047 0.000 0.262 339 I C 2.576 178.679 176.117 -0.022 0.000 1.131 339 I CA 1.217 62.505 61.300 -0.021 0.000 1.453 339 I CB -1.208 36.779 38.000 -0.023 0.000 1.161 339 I HN 0.146 nan 8.210 nan 0.000 0.444 340 T N -1.621 112.917 114.554 -0.026 0.000 3.067 340 T HA 0.164 4.543 4.350 0.047 0.000 0.261 340 T C 1.663 176.349 174.700 -0.023 0.000 1.110 340 T CA 0.855 62.938 62.100 -0.027 0.000 1.113 340 T CB -0.046 68.802 68.868 -0.033 0.000 0.917 340 T HN 0.468 nan 8.240 nan 0.000 0.499 341 G N 2.108 110.895 108.800 -0.021 0.000 2.159 341 G HA2 -0.269 3.719 3.960 0.047 0.000 0.256 341 G HA3 -0.269 3.719 3.960 0.047 0.000 0.256 341 G C -0.115 174.774 174.900 -0.018 0.000 0.977 341 G CA 0.273 45.362 45.100 -0.018 0.000 0.652 341 G HN 1.015 nan 8.290 nan 0.000 0.531 342 E N 0.214 120.401 120.200 -0.022 0.000 2.391 342 E HA 0.524 4.903 4.350 0.047 0.000 0.255 342 E C -0.265 176.323 176.600 -0.020 0.000 1.187 342 E CA -0.132 56.254 56.400 -0.023 0.000 0.941 342 E CB 0.481 30.164 29.700 -0.029 0.000 1.010 342 E HN 0.078 nan 8.360 nan 0.000 0.458 343 T N 1.918 116.461 114.554 -0.019 0.000 2.817 343 T HA 0.269 4.648 4.350 0.047 0.000 0.293 343 T C -0.146 174.543 174.700 -0.018 0.000 0.964 343 T CA -0.653 61.437 62.100 -0.016 0.000 1.085 343 T CB 0.272 69.131 68.868 -0.014 0.000 0.921 343 T HN 0.208 nan 8.240 nan 0.000 0.502 344 L N 3.266 124.479 121.223 -0.016 0.000 2.397 344 L HA 0.671 5.040 4.340 0.047 0.000 0.271 344 L C 1.096 177.958 176.870 -0.015 0.000 1.148 344 L CA 0.765 55.595 54.840 -0.017 0.000 0.825 344 L CB 0.357 42.408 42.059 -0.013 0.000 1.117 344 L HN 1.005 nan 8.230 nan 0.000 0.456 345 G N 2.400 111.189 108.800 -0.018 0.000 2.339 345 G HA2 0.151 4.140 3.960 0.047 0.000 0.275 345 G HA3 0.151 4.140 3.960 0.047 0.000 0.275 345 G C -1.603 173.281 174.900 -0.026 0.000 1.323 345 G CA -0.862 44.229 45.100 -0.015 0.000 0.927 345 G HN 0.368 nan 8.290 nan 0.000 0.486 346 M N 1.074 120.659 119.600 -0.025 0.000 2.321 346 M HA 0.709 5.217 4.480 0.047 0.000 0.315 346 M C -0.199 176.080 176.300 -0.035 0.000 1.052 346 M CA -0.529 54.746 55.300 -0.041 0.000 0.936 346 M CB 1.688 34.265 32.600 -0.038 0.000 1.639 346 M HN 0.755 nan 8.290 nan 0.000 0.433 347 S N 2.089 117.761 115.700 -0.046 0.000 2.971 347 S HA 0.669 5.168 4.470 0.047 0.000 0.320 347 S C -1.601 172.981 174.600 -0.030 0.000 1.111 347 S CA -0.538 57.644 58.200 -0.029 0.000 0.870 347 S CB 2.067 65.252 63.200 -0.024 0.000 1.331 347 S HN 0.779 nan 8.310 nan 0.000 0.635 348 E N 0.238 120.433 120.200 -0.010 0.000 2.352 348 E HA 0.559 4.937 4.350 0.047 0.000 0.280 348 E C -2.245 174.371 176.600 0.026 0.000 0.930 348 E CA -0.522 55.882 56.400 0.008 0.000 0.765 348 E CB 2.149 31.853 29.700 0.007 0.000 1.219 348 E HN 0.364 nan 8.360 nan 0.000 0.434 349 V N 4.695 124.647 119.914 0.062 0.000 2.612 349 V HA 0.297 4.445 4.120 0.047 0.000 0.301 349 V C -0.330 175.847 176.094 0.139 0.000 1.059 349 V CA -0.171 62.176 62.300 0.079 0.000 0.886 349 V CB 1.400 33.260 31.823 0.062 0.000 1.007 349 V HN 0.938 nan 8.190 nan 0.000 0.426 350 N N 5.000 123.755 118.700 0.092 0.000 2.708 350 N HA -0.180 4.589 4.740 0.047 0.000 0.251 350 N C 0.975 176.493 175.510 0.014 0.000 1.017 350 N CA 2.090 55.189 53.050 0.081 0.000 0.742 350 N CB -1.038 37.523 38.487 0.123 0.000 0.943 350 N HN 2.109 nan 8.380 nan 0.000 0.539 351 G N -2.260 106.523 108.800 -0.028 0.000 2.194 351 G HA2 -0.276 3.713 3.960 0.047 0.000 0.236 351 G HA3 -0.276 3.713 3.960 0.047 0.000 0.236 351 G C -0.150 174.636 174.900 -0.189 0.000 0.987 351 G CA 0.280 45.300 45.100 -0.134 0.000 0.635 351 G HN 0.757 nan 8.290 nan 0.000 0.520 352 H N 0.864 119.950 119.070 0.027 0.000 2.458 352 H HA 0.697 5.284 4.556 0.051 0.000 0.330 352 H C 0.699 176.023 175.328 -0.008 0.000 1.111 352 H CA 0.114 56.180 56.048 0.029 0.000 1.245 352 H CB 1.649 31.436 29.762 0.041 0.000 1.456 352 H HN 0.562 nan 8.280 nan 0.000 0.488 353 A N 2.701 125.572 122.820 0.085 0.000 2.462 353 A HA 0.335 4.684 4.320 0.047 0.000 0.243 353 A C -0.605 176.928 177.584 -0.086 0.000 1.076 353 A CA -0.099 51.882 52.037 -0.094 0.000 0.773 353 A CB -0.080 18.693 19.000 -0.378 0.000 1.010 353 A HN 0.547 nan 8.150 nan 0.000 0.493 354 L N 3.912 125.070 121.223 -0.109 0.000 2.406 354 L HA 0.687 5.056 4.340 0.047 0.000 0.270 354 L C -0.761 176.048 176.870 -0.102 0.000 0.982 354 L CA -0.351 54.441 54.840 -0.081 0.000 0.843 354 L CB 1.351 43.386 42.059 -0.041 0.000 1.225 354 L HN 0.705 nan 8.230 nan 0.000 0.412 355 I N 3.700 124.207 120.570 -0.105 0.000 2.474 355 I HA 0.619 4.817 4.170 0.047 0.000 0.294 355 I C -0.957 175.121 176.117 -0.065 0.000 1.005 355 I CA -0.699 60.552 61.300 -0.083 0.000 1.113 355 I CB 1.348 39.300 38.000 -0.079 0.000 1.289 355 I HN 0.731 nan 8.210 nan 0.000 0.436 356 R N 7.222 127.692 120.500 -0.051 0.000 2.338 356 R HA 0.717 5.086 4.340 0.047 0.000 0.317 356 R C -1.189 175.091 176.300 -0.034 0.000 0.968 356 R CA -0.520 55.552 56.100 -0.046 0.000 0.849 356 R CB 1.542 31.817 30.300 -0.041 0.000 1.128 356 R HN 0.639 nan 8.270 nan 0.000 0.448 357 L N -1.339 119.864 121.223 -0.034 0.000 2.801 357 L HA 0.645 5.013 4.340 0.047 0.000 0.264 357 L C -0.776 176.080 176.870 -0.024 0.000 1.086 357 L CA -0.776 54.050 54.840 -0.023 0.000 0.920 357 L CB 1.802 43.852 42.059 -0.015 0.000 1.529 357 L HN 0.349 nan 8.230 nan 0.000 0.399 358 S N -0.592 115.099 115.700 -0.016 0.000 2.745 358 S HA 0.731 5.229 4.470 0.047 0.000 0.283 358 S C 0.780 175.375 174.600 -0.009 0.000 1.170 358 S CA 0.016 58.207 58.200 -0.015 0.000 1.119 358 S CB 0.948 64.140 63.200 -0.014 0.000 1.035 358 S HN 1.197 nan 8.310 nan 0.000 0.483 359 A N 5.056 127.870 122.820 -0.009 0.000 1.940 359 A HA -0.111 4.237 4.320 0.047 0.000 0.219 359 A C 2.111 179.695 177.584 -0.000 0.000 1.176 359 A CA 1.630 53.665 52.037 -0.002 0.000 0.631 359 A CB -0.529 18.470 19.000 -0.000 0.000 0.814 359 A HN 0.841 nan 8.150 nan 0.000 0.446 360 R N -0.393 120.105 120.500 -0.003 0.000 2.091 360 R HA -0.145 4.224 4.340 0.047 0.000 0.238 360 R C 2.095 178.394 176.300 -0.001 0.000 1.136 360 R CA 2.175 58.273 56.100 -0.002 0.000 0.959 360 R CB -0.420 29.877 30.300 -0.005 0.000 0.856 360 R HN 0.652 nan 8.270 nan 0.000 0.437 361 T N -3.967 110.585 114.554 -0.003 0.000 3.081 361 T HA 0.212 4.590 4.350 0.047 0.000 0.250 361 T C 1.288 175.988 174.700 -0.000 0.000 1.100 361 T CA 0.499 62.598 62.100 -0.002 0.000 1.038 361 T CB 0.676 69.542 68.868 -0.004 0.000 0.962 361 T HN 0.448 nan 8.240 nan 0.000 0.516 362 G N 1.557 110.358 108.800 0.001 0.000 2.189 362 G HA2 -0.263 3.725 3.960 0.047 0.000 0.267 362 G HA3 -0.263 3.725 3.960 0.047 0.000 0.267 362 G C -0.223 174.678 174.900 0.002 0.000 0.975 362 G CA 0.191 45.293 45.100 0.003 0.000 0.644 362 G HN 0.686 nan 8.290 nan 0.000 0.537 363 E N -0.220 119.980 120.200 -0.001 0.000 2.360 363 E HA 0.431 4.810 4.350 0.047 0.000 0.269 363 E C 1.363 177.962 176.600 -0.002 0.000 1.022 363 E CA 0.302 56.701 56.400 -0.002 0.000 0.887 363 E CB 0.672 30.369 29.700 -0.004 0.000 0.990 363 E HN 1.259 nan 8.360 nan 0.000 0.426 364 G N 1.870 110.670 108.800 0.000 0.000 2.184 364 G HA2 -0.330 3.658 3.960 0.047 0.000 0.264 364 G HA3 -0.330 3.658 3.960 0.047 0.000 0.264 364 G C 0.937 175.841 174.900 0.007 0.000 0.975 364 G CA 0.368 45.469 45.100 0.001 0.000 0.642 364 G HN 0.421 nan 8.290 nan 0.000 0.536 365 V N 0.512 120.431 119.914 0.009 0.000 2.427 365 V HA -0.120 4.029 4.120 0.047 0.000 0.248 365 V C 2.521 178.627 176.094 0.020 0.000 1.051 365 V CA 2.453 64.761 62.300 0.015 0.000 1.048 365 V CB -0.358 31.472 31.823 0.012 0.000 0.666 365 V HN 0.372 nan 8.190 nan 0.000 0.456 366 D N 0.164 120.574 120.400 0.017 0.000 2.178 366 D HA -0.114 4.554 4.640 0.047 0.000 0.201 366 D C 2.193 178.510 176.300 0.027 0.000 0.980 366 D CA 1.057 55.069 54.000 0.019 0.000 0.842 366 D CB -0.234 40.575 40.800 0.015 0.000 0.948 366 D HN 0.301 nan 8.370 nan 0.000 0.472 367 V N 1.124 121.054 119.914 0.026 0.000 2.252 367 V HA -0.266 3.882 4.120 0.047 0.000 0.249 367 V C 2.512 178.644 176.094 0.064 0.000 1.056 367 V CA 1.404 63.724 62.300 0.034 0.000 1.022 367 V CB -0.558 31.275 31.823 0.017 0.000 0.641 367 V HN 0.189 nan 8.190 nan 0.000 0.445 368 L N 0.129 121.389 121.223 0.062 0.000 2.046 368 L HA -0.148 4.221 4.340 0.047 0.000 0.208 368 L C 2.584 179.510 176.870 0.093 0.000 1.077 368 L CA 1.878 56.779 54.840 0.101 0.000 0.747 368 L CB -0.788 41.314 42.059 0.072 0.000 0.896 368 L HN 0.203 nan 8.230 nan 0.000 0.432 369 R N -0.333 120.197 120.500 0.050 0.000 2.083 369 R HA -0.184 4.185 4.340 0.047 0.000 0.237 369 R C 2.089 178.405 176.300 0.027 0.000 1.137 369 R CA 1.996 58.111 56.100 0.026 0.000 0.951 369 R CB -0.707 29.603 30.300 0.017 0.000 0.851 369 R HN 0.597 nan 8.270 nan 0.000 0.434 370 N N -0.471 118.256 118.700 0.045 0.000 2.069 370 N HA -0.239 4.529 4.740 0.047 0.000 0.191 370 N C 1.842 177.390 175.510 0.063 0.000 1.031 370 N CA 1.356 54.433 53.050 0.046 0.000 0.852 370 N CB -0.243 38.275 38.487 0.050 0.000 1.018 370 N HN 0.314 nan 8.380 nan 0.000 0.423 371 H N 1.335 120.409 119.070 0.006 0.000 2.353 371 H HA 0.005 4.589 4.556 0.048 0.000 0.300 371 H C 1.949 177.282 175.328 0.008 0.000 1.090 371 H CA 1.320 57.374 56.048 0.009 0.000 1.327 371 H CB -0.389 29.381 29.762 0.014 0.000 1.383 371 H HN 0.127 nan 8.280 nan 0.000 0.508 372 L N -0.228 120.855 121.223 -0.234 0.000 2.042 372 L HA -0.169 4.199 4.340 0.047 0.000 0.210 372 L C 2.541 179.302 176.870 -0.183 0.000 1.076 372 L CA 1.724 56.401 54.840 -0.272 0.000 0.749 372 L CB -0.458 41.526 42.059 -0.126 0.000 0.893 372 L HN 0.215 nan 8.230 nan 0.000 0.432 373 K N -0.253 120.087 120.400 -0.099 0.000 2.103 373 K HA -0.121 4.227 4.320 0.047 0.000 0.204 373 K C 2.179 178.746 176.600 -0.054 0.000 1.052 373 K CA 1.185 57.436 56.287 -0.061 0.000 0.945 373 K CB -0.082 32.402 32.500 -0.027 0.000 0.722 373 K HN 0.160 nan 8.250 nan 0.000 0.443 374 Q N -0.195 119.577 119.800 -0.046 0.000 2.079 374 Q HA -0.070 4.298 4.340 0.047 0.000 0.200 374 Q C 2.100 178.076 176.000 -0.040 0.000 0.974 374 Q CA 1.879 57.670 55.803 -0.020 0.000 0.840 374 Q CB -0.361 28.393 28.738 0.026 0.000 0.898 374 Q HN 0.498 nan 8.270 nan 0.000 0.430 375 S N -1.589 114.045 115.700 -0.109 0.000 2.470 375 S HA 0.121 4.620 4.470 0.047 0.000 0.222 375 S C 1.190 175.736 174.600 -0.090 0.000 1.024 375 S CA -0.038 58.100 58.200 -0.103 0.000 0.931 375 S CB 0.267 63.335 63.200 -0.219 0.000 0.791 375 S HN 0.092 nan 8.310 nan 0.000 0.513 376 M N 0.000 119.534 119.600 -0.110 0.000 2.572 376 M HA 0.000 4.508 4.480 0.047 0.000 0.227 376 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 376 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 376 M HN 0.000 nan 8.290 nan 0.000 0.411