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 2cb3_1_A DATA FIRST_RESID 174 DATA SEQUENCE LSAIIPRSSW LAQKPMDEPL PLQLPVKYVV ILHTATESSE KRAINVRLIR DATA SEQUENCE DMQSFHIESR GWNDIAYNFL VGCDGNIYEG RGWKTVGAHT LGYNRISLGI DATA SEQUENCE SFIGCFMKEL PTADALNMCR NLLARGVEDG HISTDYRLIC HCQCNSTESP DATA SEQUENCE GRRLYEEIQT WPHFYNIEEE E 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 174 L HA 0.000 nan 4.340 nan 0.000 0.249 174 L C 0.000 176.927 176.870 0.094 0.000 1.165 174 L CA 0.000 54.910 54.840 0.117 0.000 0.813 174 L CB 0.000 42.144 42.059 0.142 0.000 0.961 175 S N 0.472 116.204 115.700 0.053 0.000 2.489 175 S HA 0.063 4.533 4.470 0.000 0.000 0.228 175 S C 1.699 176.311 174.600 0.021 0.000 0.995 175 S CA 0.668 58.892 58.200 0.040 0.000 0.934 175 S CB 0.169 63.384 63.200 0.025 0.000 0.771 175 S HN 0.315 nan 8.310 nan 0.000 0.522 176 A N 1.176 124.001 122.820 0.008 0.000 2.168 176 A HA 0.361 4.681 4.320 0.000 0.000 0.215 176 A C 0.902 178.460 177.584 -0.042 0.000 1.152 176 A CA 0.078 52.103 52.037 -0.020 0.000 0.716 176 A CB -0.617 18.367 19.000 -0.027 0.000 0.794 176 A HN 0.617 nan 8.150 nan 0.000 0.465 177 I N 1.341 121.906 120.570 -0.009 0.000 2.452 177 I HA 0.100 4.270 4.170 0.000 0.000 0.287 177 I C -0.276 175.840 176.117 -0.000 0.000 1.079 177 I CA -0.073 61.220 61.300 -0.011 0.000 1.387 177 I CB 0.864 38.903 38.000 0.066 0.000 1.404 177 I HN 0.142 nan 8.210 nan 0.000 0.522 178 I N 9.597 130.122 120.570 -0.075 0.000 2.505 178 I HA 0.122 4.292 4.170 0.000 0.000 0.287 178 I C -1.730 174.467 176.117 0.133 0.000 1.104 178 I CA -1.537 59.747 61.300 -0.027 0.000 1.387 178 I CB 0.178 38.047 38.000 -0.217 0.000 1.404 178 I HN 0.325 nan 8.210 nan 0.000 0.528 179 P HA 0.145 nan 4.420 nan 0.000 0.274 179 P C 0.158 177.445 177.300 -0.021 0.000 1.237 179 P CA -0.339 62.803 63.100 0.070 0.000 0.793 179 P CB 0.850 32.563 31.700 0.021 0.000 0.977 180 R N 0.861 121.251 120.500 -0.183 0.000 2.103 180 R HA -0.150 4.190 4.340 0.000 0.000 0.242 180 R C 2.454 178.273 176.300 -0.802 0.000 1.142 180 R CA 2.425 58.076 56.100 -0.748 0.000 0.960 180 R CB -1.030 28.931 30.300 -0.564 0.000 0.858 180 R HN 0.643 nan 8.270 nan 0.000 0.439 181 S N -0.045 115.434 115.700 -0.369 0.000 2.440 181 S HA -0.092 4.378 4.470 0.000 0.000 0.238 181 S C 1.872 176.379 174.600 -0.154 0.000 1.010 181 S CA 1.486 59.540 58.200 -0.243 0.000 0.972 181 S CB -0.083 63.041 63.200 -0.127 0.000 0.774 181 S HN 0.133 nan 8.310 nan 0.000 0.501 182 S N 0.955 116.601 115.700 -0.090 0.000 2.489 182 S HA 0.070 4.540 4.470 0.000 0.000 0.228 182 S C 0.998 175.709 174.600 0.186 0.000 0.995 182 S CA 0.656 58.894 58.200 0.064 0.000 0.934 182 S CB -0.370 62.909 63.200 0.131 0.000 0.771 182 S HN 0.968 nan 8.310 nan 0.000 0.522 183 W N 0.690 122.043 121.300 0.089 0.000 2.862 183 W HA 0.443 5.103 4.660 0.000 0.000 0.426 183 W C -0.895 175.647 176.519 0.038 0.000 0.950 183 W CA -0.746 56.640 57.345 0.068 0.000 2.150 183 W CB -0.562 28.938 29.460 0.067 0.000 1.161 183 W HN -0.126 nan 8.180 nan 0.000 0.696 184 L N 0.688 121.919 121.223 0.013 0.000 3.781 184 L HA -0.253 4.087 4.340 0.000 0.000 0.426 184 L C 1.125 177.927 176.870 -0.113 0.000 1.197 184 L CA 0.949 55.766 54.840 -0.038 0.000 0.907 184 L CB -2.745 39.348 42.059 0.056 0.000 1.812 184 L HN 0.345 nan 8.230 nan 0.000 0.956 185 A N 0.126 122.648 122.820 -0.498 0.000 2.520 185 A HA 0.225 4.545 4.320 0.000 0.000 0.235 185 A C 0.882 178.328 177.584 -0.229 0.000 1.065 185 A CA 0.354 52.042 52.037 -0.582 0.000 0.764 185 A CB 0.296 18.519 19.000 -1.296 0.000 1.002 185 A HN 0.527 nan 8.150 nan 0.000 0.502 186 Q N 1.056 120.809 119.800 -0.079 0.000 2.227 186 Q HA 0.300 4.640 4.340 0.000 0.000 0.245 186 Q C -0.252 175.724 176.000 -0.040 0.000 0.926 186 Q CA -0.658 55.128 55.803 -0.029 0.000 0.895 186 Q CB 0.756 29.513 28.738 0.033 0.000 1.230 186 Q HN 0.696 nan 8.270 nan 0.000 0.450 187 K N 3.170 123.551 120.400 -0.031 0.000 2.270 187 K HA 0.283 4.604 4.320 0.000 0.000 0.276 187 K C -2.287 174.316 176.600 0.005 0.000 1.023 187 K CA -1.605 54.666 56.287 -0.025 0.000 0.955 187 K CB 0.563 33.049 32.500 -0.024 0.000 0.975 187 K HN 0.477 nan 8.250 nan 0.000 0.471 188 P HA -0.114 nan 4.420 nan 0.000 0.266 188 P C 0.881 178.196 177.300 0.025 0.000 1.186 188 P CA 0.063 63.181 63.100 0.031 0.000 0.767 188 P CB 0.430 32.145 31.700 0.025 0.000 0.820 189 M N 0.087 119.707 119.600 0.034 0.000 2.086 189 M HA -0.050 4.430 4.480 0.000 0.000 0.261 189 M C 0.401 176.712 176.300 0.019 0.000 1.067 189 M CA 1.959 57.275 55.300 0.027 0.000 1.116 189 M CB -0.901 31.720 32.600 0.034 0.000 1.348 189 M HN 0.352 nan 8.290 nan 0.000 0.407 190 D N -0.148 120.264 120.400 0.020 0.000 2.450 190 D HA 0.210 4.850 4.640 0.000 0.000 0.238 190 D C -0.221 176.084 176.300 0.009 0.000 1.020 190 D CA -0.544 53.463 54.000 0.012 0.000 1.010 190 D CB 1.184 41.991 40.800 0.012 0.000 1.342 190 D HN -0.037 nan 8.370 nan 0.000 0.530 191 E N 2.182 122.385 120.200 0.005 0.000 2.606 191 E HA 0.063 4.413 4.350 0.000 0.000 0.248 191 E C -1.815 174.786 176.600 0.001 0.000 1.005 191 E CA -0.705 55.697 56.400 0.003 0.000 0.946 191 E CB 0.172 29.873 29.700 0.001 0.000 0.928 191 E HN 0.183 nan 8.360 nan 0.000 0.494 192 P HA 0.080 nan 4.420 nan 0.000 0.272 192 P C -0.261 177.037 177.300 -0.004 0.000 1.240 192 P CA -0.294 62.805 63.100 -0.002 0.000 0.791 192 P CB 0.775 32.474 31.700 -0.001 0.000 0.978 193 L N 3.380 124.597 121.223 -0.010 0.000 2.275 193 L HA 0.360 4.700 4.340 0.000 0.000 0.288 193 L C -1.986 174.885 176.870 0.001 0.000 1.046 193 L CA -2.122 52.713 54.840 -0.009 0.000 0.805 193 L CB 1.403 43.450 42.059 -0.020 0.000 1.193 193 L HN 0.276 nan 8.230 nan 0.000 0.426 194 P HA 0.019 nan 4.420 nan 0.000 0.271 194 P C -0.946 176.370 177.300 0.027 0.000 1.220 194 P CA -0.423 62.690 63.100 0.021 0.000 0.768 194 P CB 1.235 32.949 31.700 0.022 0.000 0.848 195 L N 3.312 124.561 121.223 0.043 0.000 2.276 195 L HA 0.268 4.608 4.340 0.000 0.000 0.286 195 L C 0.478 177.389 176.870 0.069 0.000 1.061 195 L CA -0.363 54.512 54.840 0.058 0.000 0.807 195 L CB 0.689 42.796 42.059 0.080 0.000 1.177 195 L HN 0.377 nan 8.230 nan 0.000 0.429 196 Q N 3.732 123.569 119.800 0.062 0.000 2.281 196 Q HA 0.270 4.610 4.340 0.000 0.000 0.267 196 Q C -1.290 174.761 176.000 0.085 0.000 1.053 196 Q CA -0.414 55.427 55.803 0.063 0.000 0.905 196 Q CB 0.587 29.355 28.738 0.049 0.000 1.195 196 Q HN 0.596 nan 8.270 nan 0.000 0.398 197 L N 6.594 127.872 121.223 0.090 0.000 2.352 197 L HA 0.585 4.925 4.340 0.000 0.000 0.269 197 L C -1.869 175.047 176.870 0.077 0.000 1.034 197 L CA -2.002 52.904 54.840 0.109 0.000 0.806 197 L CB 0.855 43.001 42.059 0.144 0.000 1.244 197 L HN 0.708 nan 8.230 nan 0.000 0.447 198 P HA 0.281 nan 4.420 nan 0.000 0.282 198 P C -0.841 176.523 177.300 0.107 0.000 1.249 198 P CA -0.446 62.707 63.100 0.089 0.000 0.806 198 P CB 1.263 32.990 31.700 0.046 0.000 0.984 199 V N 0.026 120.025 119.914 0.141 0.000 2.775 199 V HA 0.235 4.355 4.120 0.000 0.000 0.299 199 V C 1.287 177.469 176.094 0.147 0.000 1.062 199 V CA -0.175 62.224 62.300 0.165 0.000 1.063 199 V CB 0.572 32.521 31.823 0.210 0.000 0.994 199 V HN 0.393 nan 8.190 nan 0.000 0.483 200 K N 2.078 122.576 120.400 0.163 0.000 2.262 200 K HA 0.301 4.621 4.320 0.000 0.000 0.200 200 K C -0.213 176.372 176.600 -0.025 0.000 1.049 200 K CA 0.821 57.135 56.287 0.044 0.000 0.979 200 K CB -0.039 32.455 32.500 -0.011 0.000 0.773 200 K HN 0.816 nan 8.250 nan 0.000 0.474 201 Y N -1.440 118.974 120.300 0.189 0.000 2.562 201 Y HA 0.529 5.079 4.550 0.000 0.000 0.343 201 Y C -0.693 175.344 175.900 0.228 0.000 1.025 201 Y CA -1.309 56.929 58.100 0.231 0.000 1.082 201 Y CB 1.975 40.599 38.460 0.273 0.000 1.264 201 Y HN -0.488 nan 8.280 nan 0.000 0.478 202 V N 2.995 123.164 119.914 0.425 0.000 2.482 202 V HA 0.374 4.494 4.120 0.000 0.000 0.295 202 V C -0.988 175.266 176.094 0.268 0.000 1.026 202 V CA -0.886 61.590 62.300 0.293 0.000 0.856 202 V CB 1.543 33.507 31.823 0.236 0.000 1.001 202 V HN 0.533 nan 8.190 nan 0.000 0.424 203 V N 5.863 125.885 119.914 0.180 0.000 2.439 203 V HA 0.481 4.601 4.120 0.000 0.000 0.282 203 V C -0.019 176.126 176.094 0.085 0.000 1.039 203 V CA -0.560 61.810 62.300 0.117 0.000 0.913 203 V CB 1.681 33.553 31.823 0.082 0.000 0.983 203 V HN 0.556 nan 8.190 nan 0.000 0.460 204 I N 6.175 126.817 120.570 0.120 0.000 2.336 204 I HA 0.540 4.710 4.170 0.000 0.000 0.292 204 I C -0.173 176.012 176.117 0.113 0.000 0.991 204 I CA -0.091 61.291 61.300 0.137 0.000 1.227 204 I CB 1.251 39.339 38.000 0.148 0.000 1.366 204 I HN 0.458 nan 8.210 nan 0.000 0.466 205 L N 6.087 127.385 121.223 0.124 0.000 2.194 205 L HA 0.604 4.944 4.340 0.000 0.000 0.248 205 L C -0.122 176.907 176.870 0.265 0.000 1.071 205 L CA -0.721 54.209 54.840 0.150 0.000 0.901 205 L CB 1.589 43.699 42.059 0.085 0.000 1.497 205 L HN 0.713 nan 8.230 nan 0.000 0.442 206 H N -3.583 115.595 119.070 0.181 0.000 2.949 206 H HA 0.497 5.053 4.556 0.000 0.000 0.356 206 H C -0.412 174.991 175.328 0.125 0.000 1.212 206 H CA -0.225 55.953 56.048 0.216 0.000 1.136 206 H CB 1.810 31.785 29.762 0.356 0.000 1.869 206 H HN 0.588 nan 8.280 nan 0.000 0.556 207 T N -1.970 112.596 114.554 0.020 0.000 3.065 207 T HA 0.296 4.646 4.350 0.000 0.000 0.252 207 T C 1.351 175.928 174.700 -0.204 0.000 1.099 207 T CA 0.202 62.285 62.100 -0.027 0.000 1.063 207 T CB -0.206 68.624 68.868 -0.064 0.000 0.948 207 T HN 1.300 nan 8.240 nan 0.000 0.506 208 A N 0.999 123.446 122.820 -0.622 0.000 2.869 208 A HA -0.088 4.232 4.320 0.000 0.000 0.280 208 A C 0.772 178.157 177.584 -0.331 0.000 1.458 208 A CA 1.096 52.793 52.037 -0.567 0.000 0.776 208 A CB -2.667 16.161 19.000 -0.287 0.000 1.028 208 A HN 1.273 nan 8.150 nan 0.000 0.547 209 T N -2.695 111.668 114.554 -0.318 0.000 2.762 209 T HA 0.698 5.048 4.350 0.000 0.000 0.272 209 T C 0.015 174.567 174.700 -0.246 0.000 0.982 209 T CA -0.181 61.769 62.100 -0.249 0.000 1.013 209 T CB 1.054 69.790 68.868 -0.220 0.000 1.309 209 T HN 1.118 nan 8.240 nan 0.000 0.572 210 E N 0.464 120.549 120.200 -0.191 0.000 2.392 210 E HA 0.468 4.818 4.350 0.000 0.000 0.256 210 E C -0.301 176.210 176.600 -0.149 0.000 1.145 210 E CA -0.869 55.432 56.400 -0.164 0.000 0.929 210 E CB 0.619 30.247 29.700 -0.119 0.000 0.998 210 E HN 0.751 nan 8.360 nan 0.000 0.442 211 S N 0.618 116.250 115.700 -0.112 0.000 2.648 211 S HA 0.636 5.106 4.470 0.000 0.000 0.305 211 S C -0.549 174.049 174.600 -0.002 0.000 1.094 211 S CA -0.779 57.404 58.200 -0.030 0.000 0.983 211 S CB 1.858 65.081 63.200 0.038 0.000 1.101 211 S HN 0.541 nan 8.310 nan 0.000 0.514 212 S N -0.534 115.185 115.700 0.031 0.000 2.537 212 S HA 0.394 4.864 4.470 0.000 0.000 0.270 212 S C -0.576 174.059 174.600 0.058 0.000 1.142 212 S CA -0.624 57.593 58.200 0.028 0.000 0.870 212 S CB 1.713 64.913 63.200 -0.001 0.000 1.112 212 S HN 0.811 nan 8.310 nan 0.000 0.466 213 E N 1.165 121.398 120.200 0.055 0.000 2.474 213 E HA 0.160 4.510 4.350 0.000 0.000 0.195 213 E C -0.487 176.150 176.600 0.062 0.000 1.039 213 E CA 0.172 56.611 56.400 0.066 0.000 0.881 213 E CB 0.445 30.180 29.700 0.058 0.000 0.970 213 E HN 0.345 nan 8.360 nan 0.000 0.486 214 K N 0.969 121.400 120.400 0.052 0.000 2.213 214 K HA 0.275 4.595 4.320 0.000 0.000 0.270 214 K C 0.572 177.214 176.600 0.070 0.000 1.002 214 K CA -0.363 55.956 56.287 0.053 0.000 0.868 214 K CB 1.985 34.506 32.500 0.035 0.000 1.093 214 K HN -0.083 nan 8.250 nan 0.000 0.454 215 R N 2.642 123.201 120.500 0.098 0.000 2.105 215 R HA -0.211 4.129 4.340 0.000 0.000 0.239 215 R C 1.757 178.126 176.300 0.116 0.000 1.135 215 R CA 1.992 58.185 56.100 0.155 0.000 0.967 215 R CB -0.172 30.223 30.300 0.160 0.000 0.861 215 R HN 0.808 nan 8.270 nan 0.000 0.442 216 A N 1.187 124.053 122.820 0.076 0.000 1.940 216 A HA -0.140 4.180 4.320 0.000 0.000 0.219 216 A C 2.033 179.630 177.584 0.022 0.000 1.176 216 A CA 1.320 53.391 52.037 0.055 0.000 0.631 216 A CB -0.359 18.666 19.000 0.043 0.000 0.814 216 A HN 0.307 nan 8.150 nan 0.000 0.446 217 I N 0.539 121.113 120.570 0.006 0.000 2.286 217 I HA -0.162 4.008 4.170 0.000 0.000 0.245 217 I C 1.985 178.058 176.117 -0.074 0.000 1.104 217 I CA 1.015 62.299 61.300 -0.027 0.000 1.397 217 I CB -1.752 36.235 38.000 -0.021 0.000 1.072 217 I HN 0.331 nan 8.210 nan 0.000 0.417 218 N N 0.983 119.632 118.700 -0.085 0.000 2.104 218 N HA -0.127 4.613 4.740 0.000 0.000 0.190 218 N C 2.063 177.373 175.510 -0.333 0.000 1.024 218 N CA 1.092 54.007 53.050 -0.224 0.000 0.853 218 N CB -0.172 38.167 38.487 -0.247 0.000 1.008 218 N HN 0.164 nan 8.380 nan 0.000 0.424 219 V N 1.713 121.514 119.914 -0.188 0.000 2.407 219 V HA -0.197 3.923 4.120 0.000 0.000 0.248 219 V C 2.608 178.648 176.094 -0.089 0.000 1.055 219 V CA 1.410 63.646 62.300 -0.106 0.000 1.049 219 V CB -0.460 31.424 31.823 0.102 0.000 0.662 219 V HN 0.320 nan 8.190 nan 0.000 0.455 220 R N -0.214 120.244 120.500 -0.070 0.000 2.073 220 R HA -0.127 4.213 4.340 0.000 0.000 0.234 220 R C 2.312 178.542 176.300 -0.116 0.000 1.134 220 R CA 1.618 57.684 56.100 -0.056 0.000 0.952 220 R CB -0.287 29.987 30.300 -0.043 0.000 0.850 220 R HN 0.447 nan 8.270 nan 0.000 0.433 221 L N 0.511 121.632 121.223 -0.170 0.000 2.046 221 L HA -0.198 4.142 4.340 0.000 0.000 0.208 221 L C 2.477 179.177 176.870 -0.284 0.000 1.077 221 L CA 1.302 56.016 54.840 -0.210 0.000 0.747 221 L CB -0.345 41.584 42.059 -0.216 0.000 0.896 221 L HN 0.252 nan 8.230 nan 0.000 0.432 222 I N -0.686 119.637 120.570 -0.412 0.000 2.252 222 I HA -0.267 3.903 4.170 0.000 0.000 0.245 222 I C 2.779 178.560 176.117 -0.559 0.000 1.102 222 I CA 0.921 61.835 61.300 -0.643 0.000 1.385 222 I CB -0.255 37.079 38.000 -1.110 0.000 1.064 222 I HN 0.192 nan 8.210 nan 0.000 0.414 223 R N 1.347 121.690 120.500 -0.262 0.000 2.092 223 R HA -0.156 4.184 4.340 0.000 0.000 0.231 223 R C 1.715 178.018 176.300 0.005 0.000 1.119 223 R CA 1.641 57.773 56.100 0.054 0.000 0.970 223 R CB -0.509 29.912 30.300 0.201 0.000 0.864 223 R HN 0.259 nan 8.270 nan 0.000 0.440 224 D N -0.437 119.925 120.400 -0.063 0.000 2.178 224 D HA -0.105 4.535 4.640 0.000 0.000 0.202 224 D C 1.753 178.008 176.300 -0.075 0.000 0.974 224 D CA 1.175 55.145 54.000 -0.050 0.000 0.841 224 D CB -0.039 40.716 40.800 -0.074 0.000 0.953 224 D HN 0.310 nan 8.370 nan 0.000 0.478 225 M N 0.098 119.592 119.600 -0.177 0.000 2.175 225 M HA -0.144 4.336 4.480 0.000 0.000 0.264 225 M C 2.234 178.377 176.300 -0.261 0.000 1.063 225 M CA 1.016 56.153 55.300 -0.272 0.000 1.119 225 M CB -0.115 32.283 32.600 -0.336 0.000 1.377 225 M HN -0.026 nan 8.290 nan 0.000 0.415 226 Q N -0.142 119.590 119.800 -0.114 0.000 2.084 226 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 226 Q C 1.905 177.959 176.000 0.090 0.000 0.978 226 Q CA 1.802 57.645 55.803 0.065 0.000 0.844 226 Q CB 0.090 28.996 28.738 0.281 0.000 0.898 226 Q HN 0.375 nan 8.270 nan 0.000 0.426 227 S N 0.060 115.803 115.700 0.072 0.000 2.383 227 S HA -0.109 4.361 4.470 0.000 0.000 0.227 227 S C 1.352 175.982 174.600 0.049 0.000 1.026 227 S CA 0.924 59.163 58.200 0.064 0.000 0.981 227 S CB -0.387 62.849 63.200 0.059 0.000 0.818 227 S HN 0.467 nan 8.310 nan 0.000 0.472 228 F N 2.139 122.023 119.950 -0.110 0.000 2.069 228 F HA -0.181 4.346 4.527 0.000 0.000 0.298 228 F C 2.159 177.904 175.800 -0.091 0.000 1.113 228 F CA 1.881 59.806 58.000 -0.125 0.000 1.214 228 F CB -0.626 38.267 39.000 -0.178 0.000 0.978 228 F HN 0.365 nan 8.300 nan 0.000 0.474 229 H N -0.824 118.225 119.070 -0.035 0.000 2.389 229 H HA -0.086 4.470 4.556 0.000 0.000 0.299 229 H C 2.339 177.548 175.328 -0.198 0.000 1.081 229 H CA 1.392 57.332 56.048 -0.181 0.000 1.345 229 H CB 0.034 29.880 29.762 0.140 0.000 1.393 229 H HN 0.297 nan 8.280 nan 0.000 0.520 230 I N 0.401 121.005 120.570 0.056 0.000 2.339 230 I HA -0.148 4.022 4.170 0.000 0.000 0.245 230 I C 1.863 177.934 176.117 -0.076 0.000 1.096 230 I CA 1.219 62.535 61.300 0.027 0.000 1.408 230 I CB 0.010 38.050 38.000 0.068 0.000 1.092 230 I HN 0.276 nan 8.210 nan 0.000 0.423 231 E N -0.051 120.088 120.200 -0.102 0.000 2.216 231 E HA -0.009 4.342 4.350 0.000 0.000 0.192 231 E C 2.179 178.644 176.600 -0.225 0.000 0.973 231 E CA 0.622 56.947 56.400 -0.126 0.000 0.851 231 E CB 0.239 29.898 29.700 -0.069 0.000 0.804 231 E HN 0.232 nan 8.360 nan 0.000 0.477 232 S N 0.259 115.736 115.700 -0.372 0.000 2.439 232 S HA 0.079 4.549 4.470 0.000 0.000 0.224 232 S C 1.695 175.904 174.600 -0.651 0.000 1.029 232 S CA 0.406 58.277 58.200 -0.549 0.000 0.946 232 S CB 0.264 62.896 63.200 -0.947 0.000 0.797 232 S HN 0.079 nan 8.310 nan 0.000 0.504 233 R N 0.121 120.160 120.500 -0.767 0.000 2.307 233 R HA 0.274 4.614 4.340 0.000 0.000 0.200 233 R C 1.372 177.212 176.300 -0.766 0.000 0.893 233 R CA 0.692 56.200 56.100 -0.986 0.000 1.042 233 R CB -0.405 28.775 30.300 -1.866 0.000 1.059 233 R HN 0.439 nan 8.270 nan 0.000 0.530 234 G N 0.737 109.272 108.800 -0.442 0.000 2.147 234 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 234 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 234 G C -0.187 174.745 174.900 0.052 0.000 1.005 234 G CA 0.205 45.207 45.100 -0.164 0.000 0.713 234 G HN 0.081 nan 8.290 nan 0.000 0.515 235 W N -0.648 120.619 121.300 -0.054 0.000 2.030 235 W HA 0.598 5.258 4.660 0.000 0.000 0.412 235 W C 1.131 177.637 176.519 -0.022 0.000 1.715 235 W CA -0.696 56.618 57.345 -0.050 0.000 1.895 235 W CB -0.037 29.373 29.460 -0.083 0.000 1.381 235 W HN 0.047 nan 8.180 nan 0.000 0.717 236 N N -0.454 118.387 118.700 0.234 0.000 2.415 236 N HA -0.080 4.660 4.740 0.000 0.000 0.176 236 N C -0.482 175.106 175.510 0.130 0.000 1.042 236 N CA 1.070 54.196 53.050 0.127 0.000 0.902 236 N CB 0.171 38.696 38.487 0.063 0.000 0.986 236 N HN 0.383 nan 8.380 nan 0.000 0.447 237 D N -2.050 118.456 120.400 0.178 0.000 2.769 237 D HA 0.127 4.767 4.640 0.000 0.000 0.309 237 D C -1.231 175.226 176.300 0.261 0.000 1.315 237 D CA -0.712 53.400 54.000 0.186 0.000 0.780 237 D CB 0.289 41.165 40.800 0.128 0.000 1.312 237 D HN -0.020 nan 8.370 nan 0.000 0.437 238 I N 1.245 121.989 120.570 0.290 0.000 2.880 238 I HA 0.224 4.394 4.170 0.000 0.000 0.296 238 I C 1.394 177.650 176.117 0.233 0.000 1.220 238 I CA 0.495 62.007 61.300 0.354 0.000 1.435 238 I CB 0.999 39.153 38.000 0.257 0.000 1.339 238 I HN 0.557 nan 8.210 nan 0.000 0.583 239 A N 7.031 129.944 122.820 0.155 0.000 1.969 239 A HA -0.094 4.226 4.320 0.000 0.000 0.218 239 A C 0.543 177.990 177.584 -0.227 0.000 1.169 239 A CA 1.072 52.942 52.037 -0.278 0.000 0.635 239 A CB -0.590 18.002 19.000 -0.680 0.000 0.810 239 A HN 0.738 nan 8.150 nan 0.000 0.445 240 Y N -0.979 119.405 120.300 0.139 0.000 2.316 240 Y HA 0.341 4.891 4.550 0.000 0.000 0.324 240 Y C 1.253 177.100 175.900 -0.088 0.000 1.267 240 Y CA -0.443 57.662 58.100 0.008 0.000 1.311 240 Y CB 0.479 38.921 38.460 -0.030 0.000 1.267 240 Y HN 0.102 nan 8.280 nan 0.000 0.516 241 N N 0.073 118.751 118.700 -0.038 0.000 2.290 241 N HA 0.100 4.840 4.740 0.000 0.000 0.179 241 N C -1.135 173.895 175.510 -0.801 0.000 1.016 241 N CA 0.842 53.671 53.050 -0.369 0.000 0.871 241 N CB 0.198 38.511 38.487 -0.289 0.000 0.987 241 N HN 0.402 nan 8.380 nan 0.000 0.431 242 F N -0.759 119.139 119.950 -0.087 0.000 2.631 242 F HA 0.495 5.022 4.527 0.000 0.000 0.308 242 F C -1.193 174.527 175.800 -0.134 0.000 1.097 242 F CA -1.090 56.836 58.000 -0.125 0.000 0.952 242 F CB 1.489 40.333 39.000 -0.260 0.000 1.307 242 F HN -0.329 nan 8.300 nan 0.000 0.450 243 L N 2.074 123.360 121.223 0.105 0.000 2.370 243 L HA 0.813 5.153 4.340 0.000 0.000 0.266 243 L C -1.068 175.788 176.870 -0.024 0.000 1.002 243 L CA -0.834 53.963 54.840 -0.071 0.000 0.818 243 L CB 2.176 44.157 42.059 -0.131 0.000 1.325 243 L HN 0.280 nan 8.230 nan 0.000 0.418 244 V N 1.139 120.938 119.914 -0.193 0.000 2.444 244 V HA 0.734 4.854 4.120 0.000 0.000 0.294 244 V C 0.437 176.525 176.094 -0.011 0.000 1.022 244 V CA -0.603 61.589 62.300 -0.182 0.000 0.850 244 V CB 1.357 32.793 31.823 -0.646 0.000 0.992 244 V HN 0.833 nan 8.190 nan 0.000 0.426 245 G N 1.643 110.536 108.800 0.156 0.000 2.451 245 G HA2 0.335 4.295 3.960 0.000 0.000 0.303 245 G HA3 0.335 4.295 3.960 0.000 0.000 0.303 245 G C 0.642 175.644 174.900 0.171 0.000 1.166 245 G CA -0.352 44.850 45.100 0.170 0.000 0.884 245 G HN 0.785 nan 8.290 nan 0.000 0.514 246 C N 0.542 119.946 119.300 0.174 0.000 2.536 246 C HA 0.076 4.536 4.460 0.000 0.000 0.285 246 C C 1.611 176.675 174.990 0.123 0.000 1.371 246 C CA 0.288 59.406 59.018 0.165 0.000 1.675 246 C CB -1.354 26.498 27.740 0.186 0.000 1.689 246 C HN 0.802 nan 8.230 nan 0.000 0.589 247 D N -0.722 119.753 120.400 0.126 0.000 2.349 247 D HA 0.185 4.825 4.640 0.000 0.000 0.214 247 D C 1.511 177.861 176.300 0.082 0.000 1.063 247 D CA 0.837 54.899 54.000 0.103 0.000 0.847 247 D CB -0.363 40.512 40.800 0.124 0.000 0.933 247 D HN 0.358 nan 8.370 nan 0.000 0.513 248 G N 0.019 108.870 108.800 0.086 0.000 2.157 248 G HA2 -0.261 3.699 3.960 0.000 0.000 0.248 248 G HA3 -0.261 3.699 3.960 0.000 0.000 0.248 248 G C -0.127 174.781 174.900 0.013 0.000 0.979 248 G CA -0.195 44.936 45.100 0.051 0.000 0.650 248 G HN 0.386 nan 8.290 nan 0.000 0.529 249 N N 0.155 118.867 118.700 0.020 0.000 2.456 249 N HA 0.606 5.346 4.740 0.000 0.000 0.296 249 N C -0.025 175.410 175.510 -0.125 0.000 1.102 249 N CA -0.372 52.607 53.050 -0.118 0.000 0.924 249 N CB 1.203 39.513 38.487 -0.296 0.000 1.186 249 N HN 0.040 nan 8.380 nan 0.000 0.492 250 I N 2.348 122.786 120.570 -0.220 0.000 2.359 250 I HA 0.287 4.457 4.170 0.000 0.000 0.294 250 I C -0.537 175.471 176.117 -0.182 0.000 0.987 250 I CA -0.451 60.772 61.300 -0.129 0.000 1.225 250 I CB 0.156 38.060 38.000 -0.161 0.000 1.366 250 I HN 0.320 nan 8.210 nan 0.000 0.466 251 Y N 3.186 123.529 120.300 0.072 0.000 2.393 251 Y HA 0.305 4.855 4.550 0.000 0.000 0.341 251 Y C 0.672 176.738 175.900 0.276 0.000 0.988 251 Y CA -0.839 57.357 58.100 0.161 0.000 1.078 251 Y CB 1.344 39.839 38.460 0.057 0.000 1.203 251 Y HN 0.498 nan 8.280 nan 0.000 0.453 252 E N 1.684 122.165 120.200 0.468 0.000 2.344 252 E HA 0.343 4.693 4.350 0.000 0.000 0.270 252 E C 0.098 176.877 176.600 0.299 0.000 1.021 252 E CA 0.158 56.731 56.400 0.289 0.000 0.887 252 E CB 0.744 30.561 29.700 0.194 0.000 0.997 252 E HN 0.952 nan 8.360 nan 0.000 0.429 253 G N 4.044 112.810 108.800 -0.055 0.000 2.968 253 G HA2 0.014 3.974 3.960 0.000 0.000 0.206 253 G HA3 0.014 3.974 3.960 0.000 0.000 0.206 253 G C 0.836 175.738 174.900 0.004 0.000 2.051 253 G CA -0.261 44.899 45.100 0.100 0.000 0.773 253 G HN 0.551 nan 8.290 nan 0.000 0.741 254 R N 0.149 120.574 120.500 -0.125 0.000 2.240 254 R HA 0.315 4.656 4.340 0.000 0.000 0.203 254 R C 1.153 177.318 176.300 -0.226 0.000 1.011 254 R CA 0.626 56.662 56.100 -0.107 0.000 1.007 254 R CB 0.008 30.272 30.300 -0.061 0.000 0.911 254 R HN 0.737 nan 8.270 nan 0.000 0.468 255 G N -0.301 108.176 108.800 -0.538 0.000 2.631 255 G HA2 -0.254 3.706 3.960 0.000 0.000 0.504 255 G HA3 -0.254 3.706 3.960 0.000 0.000 0.504 255 G C -0.132 174.488 174.900 -0.467 0.000 1.306 255 G CA -0.315 44.413 45.100 -0.619 0.000 0.897 255 G HN 0.307 nan 8.290 nan 0.000 0.520 256 W N 0.003 121.243 121.300 -0.100 0.000 2.402 256 W HA 0.178 4.838 4.660 0.000 0.000 0.286 256 W C 2.325 178.795 176.519 -0.082 0.000 1.221 256 W CA 1.273 58.585 57.345 -0.054 0.000 1.257 256 W CB 0.024 29.288 29.460 -0.327 0.000 1.120 256 W HN 0.445 nan 8.180 nan 0.000 0.551 257 K N -0.652 119.836 120.400 0.146 0.000 2.455 257 K HA 0.190 4.510 4.320 0.000 0.000 0.206 257 K C -0.220 176.414 176.600 0.057 0.000 1.027 257 K CA 0.146 56.493 56.287 0.099 0.000 1.113 257 K CB 0.840 33.390 32.500 0.084 0.000 0.850 257 K HN -0.229 nan 8.250 nan 0.000 0.503 258 T N 0.909 115.481 114.554 0.029 0.000 2.824 258 T HA 0.234 4.584 4.350 0.000 0.000 0.282 258 T C -0.174 174.534 174.700 0.014 0.000 0.993 258 T CA -0.622 61.484 62.100 0.010 0.000 0.967 258 T CB 2.276 71.135 68.868 -0.015 0.000 0.960 258 T HN -0.214 nan 8.240 nan 0.000 0.441 259 V N 3.542 123.460 119.914 0.007 0.000 2.540 259 V HA 0.360 4.480 4.120 0.000 0.000 0.297 259 V C 1.275 177.348 176.094 -0.035 0.000 1.024 259 V CA 0.168 62.464 62.300 -0.007 0.000 1.105 259 V CB 0.427 32.230 31.823 -0.033 0.000 0.938 259 V HN 1.045 nan 8.190 nan 0.000 0.482 260 G N 3.319 112.107 108.800 -0.020 0.000 2.525 260 G HA2 0.569 4.529 3.960 0.000 0.000 0.287 260 G HA3 0.569 4.529 3.960 0.000 0.000 0.287 260 G C 0.076 174.812 174.900 -0.273 0.000 1.350 260 G CA -0.043 45.033 45.100 -0.039 0.000 1.039 260 G HN 1.156 nan 8.290 nan 0.000 0.513 261 A N -1.173 121.431 122.820 -0.361 0.000 2.992 261 A HA 0.495 4.815 4.320 0.000 0.000 0.263 261 A C 0.464 177.652 177.584 -0.659 0.000 0.928 261 A CA 0.231 51.891 52.037 -0.628 0.000 1.061 261 A CB -0.410 18.108 19.000 -0.803 0.000 1.173 261 A HN 0.821 nan 8.150 nan 0.000 0.482 262 H N -2.748 116.113 119.070 -0.348 0.000 2.681 262 H HA 0.345 4.901 4.556 0.000 0.000 0.268 262 H C -0.020 175.181 175.328 -0.211 0.000 0.967 262 H CA 0.796 56.677 56.048 -0.279 0.000 1.233 262 H CB 0.382 30.068 29.762 -0.126 0.000 1.445 262 H HN 0.081 nan 8.280 nan 0.000 0.494 263 T N 2.221 116.542 114.554 -0.388 0.000 3.078 263 T HA 0.246 4.596 4.350 0.000 0.000 0.328 263 T C -0.505 174.160 174.700 -0.058 0.000 0.987 263 T CA -0.678 61.382 62.100 -0.067 0.000 1.049 263 T CB 1.141 70.061 68.868 0.086 0.000 1.011 263 T HN 0.203 nan 8.240 nan 0.000 0.463 264 L N 2.771 123.986 121.223 -0.014 0.000 2.601 264 L HA 0.287 4.627 4.340 0.000 0.000 0.277 264 L C 1.427 178.333 176.870 0.060 0.000 1.219 264 L CA 1.402 56.228 54.840 -0.024 0.000 0.915 264 L CB 0.186 42.240 42.059 -0.009 0.000 1.160 264 L HN 1.104 nan 8.230 nan 0.000 0.494 265 G N 3.181 111.972 108.800 -0.016 0.000 2.175 265 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 265 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 265 G C 0.199 174.953 174.900 -0.244 0.000 0.982 265 G CA 0.327 45.377 45.100 -0.083 0.000 0.641 265 G HN 0.674 nan 8.290 nan 0.000 0.527 266 Y N -0.321 119.900 120.300 -0.131 0.000 2.666 266 Y HA 0.256 4.806 4.550 0.000 0.000 0.260 266 Y C 1.949 177.784 175.900 -0.109 0.000 1.089 266 Y CA 0.109 58.132 58.100 -0.128 0.000 1.246 266 Y CB 0.116 38.508 38.460 -0.113 0.000 1.353 266 Y HN 0.146 nan 8.280 nan 0.000 0.558 267 N N 0.940 119.589 118.700 -0.085 0.000 2.149 267 N HA -0.138 4.602 4.740 0.000 0.000 0.188 267 N C 1.415 176.896 175.510 -0.048 0.000 1.019 267 N CA 1.309 54.248 53.050 -0.186 0.000 0.857 267 N CB -0.119 38.182 38.487 -0.309 0.000 0.997 267 N HN 0.390 nan 8.380 nan 0.000 0.426 268 R N 0.742 121.216 120.500 -0.044 0.000 2.313 268 R HA 0.142 4.482 4.340 0.000 0.000 0.199 268 R C 1.077 177.400 176.300 0.039 0.000 0.958 268 R CA 0.389 56.483 56.100 -0.010 0.000 1.047 268 R CB 0.104 30.383 30.300 -0.035 0.000 0.955 268 R HN 0.383 nan 8.270 nan 0.000 0.481 269 I N -2.828 117.787 120.570 0.074 0.000 3.621 269 I HA 0.306 4.476 4.170 0.000 0.000 0.325 269 I C -0.394 175.885 176.117 0.270 0.000 1.554 269 I CA -0.604 60.784 61.300 0.148 0.000 1.053 269 I CB 0.685 38.755 38.000 0.117 0.000 1.302 269 I HN -0.115 nan 8.210 nan 0.000 0.518 270 S N 0.429 116.284 115.700 0.258 0.000 2.661 270 S HA 0.694 5.164 4.470 0.000 0.000 0.268 270 S C -1.369 173.401 174.600 0.284 0.000 1.162 270 S CA -0.868 57.524 58.200 0.319 0.000 0.817 270 S CB 1.889 65.324 63.200 0.391 0.000 1.141 270 S HN 0.242 nan 8.310 nan 0.000 0.477 271 L N 1.011 122.384 121.223 0.251 0.000 2.341 271 L HA 0.716 5.056 4.340 0.000 0.000 0.278 271 L C 0.381 177.263 176.870 0.019 0.000 1.005 271 L CA -0.742 54.204 54.840 0.176 0.000 0.818 271 L CB 1.976 44.156 42.059 0.202 0.000 1.259 271 L HN 1.033 nan 8.230 nan 0.000 0.418 272 G N 4.654 113.280 108.800 -0.291 0.000 2.329 272 G HA2 0.613 4.574 3.960 0.000 0.000 0.309 272 G HA3 0.613 4.574 3.960 0.000 0.000 0.309 272 G C -0.564 174.178 174.900 -0.264 0.000 1.110 272 G CA -0.307 44.315 45.100 -0.796 0.000 0.923 272 G HN 0.452 nan 8.290 nan 0.000 0.430 273 I N 1.983 122.473 120.570 -0.133 0.000 2.355 273 I HA 0.308 4.478 4.170 0.000 0.000 0.288 273 I C 0.158 176.184 176.117 -0.152 0.000 0.999 273 I CA -0.486 60.761 61.300 -0.088 0.000 1.163 273 I CB 1.947 39.921 38.000 -0.044 0.000 1.316 273 I HN 0.401 nan 8.210 nan 0.000 0.454 274 S N 6.173 121.682 115.700 -0.318 0.000 2.454 274 S HA 0.608 5.078 4.470 0.000 0.000 0.306 274 S C -0.726 173.712 174.600 -0.268 0.000 1.100 274 S CA -0.467 57.505 58.200 -0.379 0.000 1.087 274 S CB 0.603 63.091 63.200 -1.187 0.000 1.019 274 S HN 0.289 nan 8.310 nan 0.000 0.480 275 F N 4.175 124.092 119.950 -0.055 0.000 2.420 275 F HA 0.427 4.954 4.527 0.000 0.000 0.352 275 F C 0.653 176.558 175.800 0.175 0.000 1.108 275 F CA -0.675 57.355 58.000 0.051 0.000 1.162 275 F CB 0.621 39.609 39.000 -0.020 0.000 1.118 275 F HN 0.435 nan 8.300 nan 0.000 0.510 276 I N 4.238 124.938 120.570 0.216 0.000 2.483 276 I HA 0.406 4.576 4.170 0.000 0.000 0.291 276 I C 0.762 177.003 176.117 0.207 0.000 1.112 276 I CA 0.466 61.829 61.300 0.104 0.000 1.350 276 I CB -0.645 37.331 38.000 -0.040 0.000 1.419 276 I HN 0.801 nan 8.210 nan 0.000 0.523 277 G N 4.775 113.569 108.800 -0.011 0.000 2.350 277 G HA2 0.057 4.017 3.960 0.000 0.000 0.282 277 G HA3 0.057 4.017 3.960 0.000 0.000 0.282 277 G C -1.882 172.562 174.900 -0.761 0.000 1.314 277 G CA -0.640 44.211 45.100 -0.414 0.000 0.915 277 G HN 0.533 nan 8.290 nan 0.000 0.499 278 C N 0.465 119.121 119.300 -1.075 0.000 2.407 278 C HA 0.733 5.193 4.460 0.000 0.000 0.328 278 C C -0.537 174.038 174.990 -0.692 0.000 1.137 278 C CA -0.879 57.709 59.018 -0.717 0.000 1.390 278 C CB -1.042 26.446 27.740 -0.420 0.000 1.989 278 C HN 0.548 nan 8.230 nan 0.000 0.432 279 F N 5.822 125.946 119.950 0.290 0.000 2.942 279 F HA 0.305 4.832 4.527 0.000 0.000 0.324 279 F C 1.339 177.174 175.800 0.059 0.000 1.265 279 F CA -0.407 57.661 58.000 0.113 0.000 1.255 279 F CB -0.079 38.939 39.000 0.030 0.000 1.048 279 F HN 0.510 nan 8.300 nan 0.000 0.512 280 M N -0.308 119.374 119.600 0.137 0.000 2.200 280 M HA -0.093 4.387 4.480 0.000 0.000 0.265 280 M C 1.733 178.071 176.300 0.063 0.000 1.066 280 M CA 1.962 57.314 55.300 0.086 0.000 1.127 280 M CB -0.012 32.625 32.600 0.063 0.000 1.379 280 M HN 0.179 nan 8.290 nan 0.000 0.420 281 K N -1.341 119.094 120.400 0.058 0.000 2.403 281 K HA 0.162 4.482 4.320 0.000 0.000 0.199 281 K C 0.377 177.014 176.600 0.061 0.000 1.199 281 K CA 0.103 56.416 56.287 0.044 0.000 0.924 281 K CB 0.728 33.242 32.500 0.024 0.000 1.137 281 K HN 0.094 nan 8.250 nan 0.000 0.510 282 E N 1.054 121.311 120.200 0.095 0.000 2.280 282 E HA 0.280 4.630 4.350 0.000 0.000 0.261 282 E C -0.828 175.909 176.600 0.228 0.000 1.088 282 E CA -0.602 55.877 56.400 0.132 0.000 0.915 282 E CB 1.254 31.032 29.700 0.129 0.000 1.141 282 E HN -0.123 nan 8.360 nan 0.000 0.433 283 L N 1.417 122.738 121.223 0.162 0.000 2.333 283 L HA 0.440 4.780 4.340 0.000 0.000 0.269 283 L C -2.360 174.506 176.870 -0.006 0.000 1.010 283 L CA -2.076 52.780 54.840 0.026 0.000 0.818 283 L CB 1.336 43.369 42.059 -0.043 0.000 1.306 283 L HN 0.246 nan 8.230 nan 0.000 0.430 284 P HA 0.201 nan 4.420 nan 0.000 0.271 284 P C -0.889 176.393 177.300 -0.030 0.000 1.244 284 P CA -0.389 62.535 63.100 -0.293 0.000 0.793 284 P CB 0.173 31.527 31.700 -0.577 0.000 0.984 285 T N -2.493 112.100 114.554 0.066 0.000 2.856 285 T HA 0.248 4.598 4.350 0.000 0.000 0.306 285 T C 1.369 176.108 174.700 0.066 0.000 1.062 285 T CA 0.004 62.146 62.100 0.071 0.000 1.083 285 T CB 0.320 69.239 68.868 0.086 0.000 0.984 285 T HN 0.375 nan 8.240 nan 0.000 0.542 286 A N 1.558 124.411 122.820 0.056 0.000 1.908 286 A HA -0.128 4.192 4.320 0.000 0.000 0.218 286 A C 2.057 179.679 177.584 0.064 0.000 1.181 286 A CA 1.842 53.912 52.037 0.055 0.000 0.627 286 A CB -0.991 18.032 19.000 0.037 0.000 0.818 286 A HN 0.910 nan 8.150 nan 0.000 0.445 287 D N -0.070 120.366 120.400 0.059 0.000 2.144 287 D HA -0.036 4.604 4.640 0.000 0.000 0.199 287 D C 2.217 178.564 176.300 0.078 0.000 0.984 287 D CA 1.478 55.510 54.000 0.054 0.000 0.834 287 D CB -0.431 40.396 40.800 0.045 0.000 0.955 287 D HN 0.445 nan 8.370 nan 0.000 0.465 288 A N 0.624 123.513 122.820 0.115 0.000 1.898 288 A HA -0.095 4.225 4.320 0.000 0.000 0.216 288 A C 2.386 180.134 177.584 0.273 0.000 1.181 288 A CA 0.802 52.940 52.037 0.169 0.000 0.620 288 A CB -0.739 18.393 19.000 0.220 0.000 0.819 288 A HN 0.189 nan 8.150 nan 0.000 0.442 289 L N -0.224 121.168 121.223 0.281 0.000 2.046 289 L HA -0.210 4.130 4.340 0.000 0.000 0.208 289 L C 2.333 179.337 176.870 0.223 0.000 1.077 289 L CA 1.302 56.370 54.840 0.380 0.000 0.747 289 L CB -0.676 41.555 42.059 0.286 0.000 0.896 289 L HN 0.390 nan 8.230 nan 0.000 0.432 290 N N -0.464 118.288 118.700 0.087 0.000 2.142 290 N HA -0.147 4.593 4.740 0.000 0.000 0.186 290 N C 1.834 177.336 175.510 -0.013 0.000 1.023 290 N CA 1.200 54.243 53.050 -0.013 0.000 0.852 290 N CB -0.184 38.293 38.487 -0.017 0.000 0.998 290 N HN 0.196 nan 8.380 nan 0.000 0.424 291 M N 0.458 120.069 119.600 0.018 0.000 2.213 291 M HA -0.098 4.382 4.480 0.000 0.000 0.263 291 M C 2.389 178.676 176.300 -0.021 0.000 1.062 291 M CA 0.635 55.927 55.300 -0.012 0.000 1.105 291 M CB -1.232 31.357 32.600 -0.018 0.000 1.385 291 M HN 0.257 nan 8.290 nan 0.000 0.417 292 C N 0.460 119.784 119.300 0.040 0.000 2.440 292 C HA -0.119 4.341 4.460 0.000 0.000 0.278 292 C C 2.815 177.850 174.990 0.075 0.000 1.295 292 C CA 0.820 59.879 59.018 0.069 0.000 1.738 292 C CB -0.746 27.182 27.740 0.313 0.000 1.987 292 C HN 0.508 nan 8.230 nan 0.000 0.492 293 R N 0.623 121.110 120.500 -0.022 0.000 2.092 293 R HA -0.058 4.282 4.340 0.000 0.000 0.231 293 R C 1.961 178.218 176.300 -0.072 0.000 1.119 293 R CA 1.633 57.643 56.100 -0.150 0.000 0.970 293 R CB -0.399 29.675 30.300 -0.377 0.000 0.864 293 R HN 0.586 nan 8.270 nan 0.000 0.440 294 N N 1.031 119.694 118.700 -0.062 0.000 2.166 294 N HA -0.156 4.584 4.740 0.000 0.000 0.186 294 N C 1.713 177.205 175.510 -0.030 0.000 1.019 294 N CA 0.849 53.872 53.050 -0.045 0.000 0.856 294 N CB -0.207 38.255 38.487 -0.042 0.000 0.993 294 N HN 0.105 nan 8.380 nan 0.000 0.426 295 L N 1.093 122.292 121.223 -0.041 0.000 2.083 295 L HA -0.013 4.327 4.340 0.000 0.000 0.209 295 L C 1.939 178.823 176.870 0.023 0.000 1.083 295 L CA 1.210 56.022 54.840 -0.047 0.000 0.752 295 L CB -0.465 41.487 42.059 -0.177 0.000 0.899 295 L HN 0.085 nan 8.230 nan 0.000 0.433 296 L N -0.877 120.345 121.223 -0.001 0.000 2.027 296 L HA -0.120 4.221 4.340 0.000 0.000 0.206 296 L C 2.690 179.520 176.870 -0.068 0.000 1.074 296 L CA 1.107 55.920 54.840 -0.045 0.000 0.745 296 L CB -0.988 41.070 42.059 -0.002 0.000 0.898 296 L HN 0.333 nan 8.230 nan 0.000 0.433 297 A N 0.280 123.083 122.820 -0.028 0.000 1.902 297 A HA -0.267 4.053 4.320 0.000 0.000 0.217 297 A C 2.332 179.888 177.584 -0.047 0.000 1.181 297 A CA 1.935 53.956 52.037 -0.026 0.000 0.623 297 A CB -0.519 18.471 19.000 -0.017 0.000 0.818 297 A HN 0.304 nan 8.150 nan 0.000 0.443 298 R N 0.162 120.646 120.500 -0.027 0.000 2.083 298 R HA -0.099 4.241 4.340 0.000 0.000 0.237 298 R C 2.137 178.356 176.300 -0.134 0.000 1.137 298 R CA 2.292 58.367 56.100 -0.041 0.000 0.951 298 R CB -1.466 28.858 30.300 0.041 0.000 0.851 298 R HN 0.374 nan 8.270 nan 0.000 0.434 299 G N -0.589 108.167 108.800 -0.073 0.000 2.422 299 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 299 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 299 G C 1.475 176.234 174.900 -0.235 0.000 1.146 299 G CA 0.912 45.878 45.100 -0.223 0.000 0.769 299 G HN 0.252 nan 8.290 nan 0.000 0.547 300 V N 1.082 120.896 119.914 -0.168 0.000 2.307 300 V HA -0.165 3.955 4.120 0.000 0.000 0.245 300 V C 2.661 178.668 176.094 -0.146 0.000 1.045 300 V CA 2.271 64.490 62.300 -0.135 0.000 1.024 300 V CB -0.305 31.479 31.823 -0.066 0.000 0.651 300 V HN 0.697 nan 8.190 nan 0.000 0.449 301 E N 0.066 120.182 120.200 -0.141 0.000 2.110 301 E HA -0.282 4.068 4.350 0.000 0.000 0.193 301 E C 1.349 177.823 176.600 -0.211 0.000 0.988 301 E CA 1.770 58.087 56.400 -0.138 0.000 0.804 301 E CB -0.148 29.489 29.700 -0.104 0.000 0.745 301 E HN 0.561 nan 8.360 nan 0.000 0.458 302 D N -0.858 119.339 120.400 -0.338 0.000 2.339 302 D HA 0.114 4.754 4.640 0.000 0.000 0.217 302 D C 0.951 176.858 176.300 -0.655 0.000 1.050 302 D CA 0.937 54.636 54.000 -0.502 0.000 0.856 302 D CB 0.740 41.142 40.800 -0.663 0.000 0.922 302 D HN 0.417 nan 8.370 nan 0.000 0.518 303 G N 0.726 109.234 108.800 -0.486 0.000 2.141 303 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 303 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 303 G C 0.858 175.562 174.900 -0.327 0.000 0.982 303 G CA 0.138 45.025 45.100 -0.355 0.000 0.662 303 G HN 0.375 nan 8.290 nan 0.000 0.527 304 H N -0.541 118.405 119.070 -0.207 0.000 2.465 304 H HA 0.305 4.861 4.556 0.000 0.000 0.289 304 H C 1.528 176.849 175.328 -0.012 0.000 1.022 304 H CA 0.808 56.782 56.048 -0.123 0.000 1.340 304 H CB 0.537 30.144 29.762 -0.258 0.000 1.437 304 H HN 0.467 nan 8.280 nan 0.000 0.539 305 I N 0.894 121.482 120.570 0.029 0.000 2.441 305 I HA 0.090 4.260 4.170 0.000 0.000 0.295 305 I C 0.560 176.669 176.117 -0.013 0.000 0.994 305 I CA -0.688 60.606 61.300 -0.009 0.000 1.144 305 I CB 2.028 39.925 38.000 -0.172 0.000 1.314 305 I HN -0.052 nan 8.210 nan 0.000 0.445 306 S N 2.837 118.570 115.700 0.054 0.000 2.558 306 S HA -0.031 4.439 4.470 0.000 0.000 0.288 306 S C 1.569 176.261 174.600 0.153 0.000 1.318 306 S CA 0.175 58.427 58.200 0.087 0.000 1.056 306 S CB 0.662 63.918 63.200 0.092 0.000 0.853 306 S HN 0.832 nan 8.310 nan 0.000 0.505 307 T N 0.807 115.430 114.554 0.116 0.000 2.833 307 T HA -0.155 4.195 4.350 0.000 0.000 0.269 307 T C 0.513 175.362 174.700 0.249 0.000 1.054 307 T CA 1.448 63.640 62.100 0.153 0.000 1.135 307 T CB -0.571 68.350 68.868 0.087 0.000 0.869 307 T HN 0.784 nan 8.240 nan 0.000 0.466 308 D N 0.778 121.288 120.400 0.184 0.000 3.035 308 D HA 0.167 4.807 4.640 0.000 0.000 0.290 308 D C 0.018 176.383 176.300 0.108 0.000 1.360 308 D CA -1.175 52.919 54.000 0.157 0.000 0.862 308 D CB -1.257 39.566 40.800 0.038 0.000 1.078 308 D HN 0.702 nan 8.370 nan 0.000 0.487 309 Y N -0.266 120.077 120.300 0.071 0.000 2.457 309 Y HA 0.419 4.969 4.550 0.000 0.000 0.341 309 Y C 0.148 176.078 175.900 0.049 0.000 1.240 309 Y CA -1.062 57.018 58.100 -0.033 0.000 1.437 309 Y CB 0.783 39.197 38.460 -0.077 0.000 1.328 309 Y HN -0.192 nan 8.280 nan 0.000 0.588 310 R N 3.709 124.156 120.500 -0.088 0.000 2.229 310 R HA 0.418 4.758 4.340 0.000 0.000 0.332 310 R C -1.445 174.987 176.300 0.220 0.000 0.989 310 R CA -0.988 55.037 56.100 -0.125 0.000 0.842 310 R CB 1.259 31.213 30.300 -0.576 0.000 1.119 310 R HN 0.717 nan 8.270 nan 0.000 0.456 311 L N 6.349 127.738 121.223 0.277 0.000 2.260 311 L HA 0.479 4.819 4.340 0.000 0.000 0.289 311 L C -0.468 176.615 176.870 0.355 0.000 1.057 311 L CA -0.078 55.019 54.840 0.427 0.000 0.811 311 L CB 0.528 42.905 42.059 0.531 0.000 1.184 311 L HN 0.615 nan 8.230 nan 0.000 0.429 312 I N 1.491 122.258 120.570 0.328 0.000 3.042 312 I HA 0.637 4.807 4.170 0.000 0.000 0.310 312 I C -0.971 175.280 176.117 0.222 0.000 1.117 312 I CA -0.740 60.716 61.300 0.259 0.000 1.003 312 I CB 1.947 40.046 38.000 0.165 0.000 1.228 312 I HN 0.427 nan 8.210 nan 0.000 0.443 313 C N 1.575 120.999 119.300 0.207 0.000 2.397 313 C HA 0.341 4.801 4.460 0.000 0.000 0.343 313 C C 1.775 176.780 174.990 0.025 0.000 1.188 313 C CA -0.051 59.027 59.018 0.101 0.000 1.992 313 C CB 0.798 28.567 27.740 0.050 0.000 2.358 313 C HN 0.994 nan 8.230 nan 0.000 0.518 314 H N 0.533 119.557 119.070 -0.078 0.000 2.321 314 H HA -0.241 4.315 4.556 0.000 0.000 0.295 314 H C 2.117 177.368 175.328 -0.129 0.000 1.102 314 H CA 2.418 58.425 56.048 -0.068 0.000 1.266 314 H CB 0.213 29.973 29.762 -0.003 0.000 1.363 314 H HN 0.942 nan 8.280 nan 0.000 0.492 315 C N 0.470 119.653 119.300 -0.195 0.000 2.409 315 C HA -0.056 4.404 4.460 0.000 0.000 0.288 315 C C 2.247 177.097 174.990 -0.233 0.000 1.395 315 C CA 0.610 59.447 59.018 -0.302 0.000 1.792 315 C CB -1.097 26.388 27.740 -0.425 0.000 1.847 315 C HN 0.611 nan 8.230 nan 0.000 0.534 316 Q N -0.511 119.177 119.800 -0.188 0.000 2.432 316 Q HA 0.030 4.370 4.340 0.000 0.000 0.205 316 Q C 2.030 177.993 176.000 -0.061 0.000 0.945 316 Q CA 1.334 57.084 55.803 -0.088 0.000 0.924 316 Q CB 0.032 28.760 28.738 -0.016 0.000 1.016 316 Q HN 0.889 nan 8.270 nan 0.000 0.503 317 C N -0.187 119.065 119.300 -0.081 0.000 2.689 317 C HA 0.258 4.718 4.460 0.000 0.000 0.336 317 C C 0.655 175.655 174.990 0.017 0.000 1.304 317 C CA -0.478 58.516 59.018 -0.040 0.000 1.860 317 C CB -0.183 27.468 27.740 -0.149 0.000 2.405 317 C HN 0.358 nan 8.230 nan 0.000 0.557 318 N N -0.080 118.597 118.700 -0.038 0.000 2.525 318 N HA 0.188 4.928 4.740 0.000 0.000 0.270 318 N C -1.281 174.156 175.510 -0.121 0.000 1.321 318 N CA -0.137 52.881 53.050 -0.052 0.000 0.797 318 N CB 1.252 39.722 38.487 -0.029 0.000 1.529 318 N HN 0.010 nan 8.380 nan 0.000 0.491 319 S N 0.244 115.893 115.700 -0.085 0.000 2.443 319 S HA 0.388 4.858 4.470 0.000 0.000 0.284 319 S C -0.286 174.239 174.600 -0.126 0.000 1.206 319 S CA 0.300 58.448 58.200 -0.087 0.000 1.074 319 S CB -0.620 62.554 63.200 -0.043 0.000 0.963 319 S HN 0.554 nan 8.310 nan 0.000 0.501 320 T N 3.186 117.642 114.554 -0.164 0.000 2.927 320 T HA 0.212 4.562 4.350 0.000 0.000 0.350 320 T C 0.154 174.762 174.700 -0.155 0.000 1.746 320 T CA -0.593 61.406 62.100 -0.167 0.000 1.081 320 T CB 0.724 69.406 68.868 -0.310 0.000 1.551 320 T HN 0.474 nan 8.240 nan 0.000 0.489 321 E N 1.073 121.227 120.200 -0.077 0.000 2.208 321 E HA 0.044 4.394 4.350 0.000 0.000 0.193 321 E C 1.125 177.627 176.600 -0.163 0.000 0.988 321 E CA 0.418 56.776 56.400 -0.070 0.000 0.828 321 E CB -0.255 29.457 29.700 0.019 0.000 0.763 321 E HN 0.544 nan 8.360 nan 0.000 0.478 322 S N 2.561 118.177 115.700 -0.139 0.000 2.558 322 S HA -0.021 4.449 4.470 0.000 0.000 0.291 322 S C -1.799 172.660 174.600 -0.235 0.000 1.306 322 S CA -0.889 57.143 58.200 -0.279 0.000 1.056 322 S CB 0.722 64.092 63.200 0.283 0.000 0.836 322 S HN -0.074 nan 8.310 nan 0.000 0.504 323 P HA 0.249 nan 4.420 nan 0.000 0.253 323 P C 0.259 177.168 177.300 -0.651 0.000 1.459 323 P CA 0.253 63.065 63.100 -0.480 0.000 0.908 323 P CB -0.806 30.829 31.700 -0.108 0.000 1.470 324 G N 0.810 109.290 108.800 -0.534 0.000 3.067 324 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 324 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 324 G C 0.433 175.314 174.900 -0.031 0.000 1.119 324 G CA -0.394 44.611 45.100 -0.159 0.000 0.790 324 G HN 0.227 nan 8.290 nan 0.000 0.605 325 R N 1.239 121.750 120.500 0.019 0.000 2.112 325 R HA -0.203 4.137 4.340 0.000 0.000 0.242 325 R C 2.676 179.013 176.300 0.061 0.000 1.137 325 R CA 2.366 58.509 56.100 0.072 0.000 0.944 325 R CB -0.173 30.159 30.300 0.053 0.000 0.857 325 R HN 0.540 nan 8.270 nan 0.000 0.435 326 R N 0.557 121.078 120.500 0.034 0.000 2.091 326 R HA -0.141 4.199 4.340 0.000 0.000 0.238 326 R C 2.175 178.439 176.300 -0.060 0.000 1.136 326 R CA 1.516 57.614 56.100 -0.003 0.000 0.959 326 R CB -0.811 29.505 30.300 0.027 0.000 0.856 326 R HN 0.325 nan 8.270 nan 0.000 0.437 327 L N -0.192 120.993 121.223 -0.062 0.000 2.093 327 L HA -0.096 4.244 4.340 0.000 0.000 0.208 327 L C 1.973 178.721 176.870 -0.204 0.000 1.085 327 L CA 1.741 56.451 54.840 -0.217 0.000 0.755 327 L CB -0.814 41.074 42.059 -0.285 0.000 0.904 327 L HN 0.395 nan 8.230 nan 0.000 0.435 328 Y N 0.162 120.318 120.300 -0.239 0.000 2.181 328 Y HA -0.299 4.251 4.550 0.000 0.000 0.288 328 Y C 2.344 178.074 175.900 -0.283 0.000 1.146 328 Y CA 1.790 59.752 58.100 -0.230 0.000 1.164 328 Y CB 0.159 38.534 38.460 -0.142 0.000 0.982 328 Y HN 0.330 nan 8.280 nan 0.000 0.515 329 E N -0.116 119.901 120.200 -0.304 0.000 2.106 329 E HA -0.250 4.100 4.350 0.000 0.000 0.192 329 E C 1.953 178.325 176.600 -0.380 0.000 0.984 329 E CA 1.252 57.414 56.400 -0.398 0.000 0.806 329 E CB -0.044 29.520 29.700 -0.227 0.000 0.750 329 E HN 0.450 nan 8.360 nan 0.000 0.458 330 E N 1.177 121.177 120.200 -0.332 0.000 2.047 330 E HA -0.147 4.203 4.350 0.000 0.000 0.191 330 E C 1.807 178.065 176.600 -0.570 0.000 0.987 330 E CA 1.121 57.325 56.400 -0.326 0.000 0.799 330 E CB -0.232 29.295 29.700 -0.288 0.000 0.752 330 E HN 0.234 nan 8.360 nan 0.000 0.449 331 I N 1.395 121.505 120.570 -0.766 0.000 2.264 331 I HA -0.298 3.873 4.170 0.000 0.000 0.248 331 I C 2.303 177.961 176.117 -0.764 0.000 1.111 331 I CA 1.624 62.338 61.300 -0.977 0.000 1.382 331 I CB -0.548 37.086 38.000 -0.610 0.000 1.060 331 I HN 0.330 nan 8.210 nan 0.000 0.418 332 Q N 0.402 119.597 119.800 -1.008 0.000 2.541 332 Q HA -0.112 4.228 4.340 0.000 0.000 0.215 332 Q C 1.408 176.988 176.000 -0.699 0.000 0.977 332 Q CA 1.458 56.252 55.803 -1.682 0.000 0.934 332 Q CB -0.621 27.100 28.738 -1.695 0.000 0.988 332 Q HN 0.567 nan 8.270 nan 0.000 0.521 333 T N -4.113 110.250 114.554 -0.318 0.000 3.092 333 T HA 0.146 4.496 4.350 0.000 0.000 0.258 333 T C -0.413 174.446 174.700 0.264 0.000 1.031 333 T CA -0.718 61.371 62.100 -0.017 0.000 0.925 333 T CB 0.010 68.887 68.868 0.015 0.000 1.036 333 T HN 0.204 nan 8.240 nan 0.000 0.544 334 W N 3.432 124.718 121.300 -0.024 0.000 2.381 334 W HA 0.529 5.189 4.660 -0.000 0.000 0.329 334 W C -2.343 174.259 176.519 0.140 0.000 1.157 334 W CA -3.130 54.261 57.345 0.075 0.000 1.240 334 W CB 0.272 29.805 29.460 0.121 0.000 1.199 334 W HN -0.041 nan 8.180 nan 0.000 0.579 335 P HA -0.081 nan 4.420 nan 0.000 0.268 335 P C 0.089 177.564 177.300 0.291 0.000 1.208 335 P CA 0.943 64.164 63.100 0.202 0.000 0.777 335 P CB 0.670 32.454 31.700 0.139 0.000 0.875 336 H N -2.225 116.861 119.070 0.027 0.000 3.636 336 H HA -0.183 4.373 4.556 0.000 0.000 0.179 336 H C 0.247 175.606 175.328 0.052 0.000 0.968 336 H CA 0.443 56.408 56.048 -0.138 0.000 1.220 336 H CB -1.810 27.583 29.762 -0.614 0.000 1.023 336 H HN 0.428 nan 8.280 nan 0.000 0.366 337 F N 2.306 122.359 119.950 0.171 0.000 2.602 337 F HA 0.240 4.768 4.527 0.000 0.000 0.385 337 F C 0.140 176.064 175.800 0.206 0.000 1.063 337 F CA -0.011 58.102 58.000 0.188 0.000 1.233 337 F CB 0.077 39.156 39.000 0.132 0.000 1.067 337 F HN 0.086 nan 8.300 nan 0.000 0.564 338 Y N 7.361 127.215 120.300 -0.742 0.000 2.328 338 Y HA 0.304 4.854 4.550 0.000 0.000 0.337 338 Y C -0.359 175.069 175.900 -0.786 0.000 0.966 338 Y CA -1.165 56.610 58.100 -0.541 0.000 1.136 338 Y CB 0.437 38.785 38.460 -0.187 0.000 1.170 338 Y HN 0.611 nan 8.280 nan 0.000 0.470 339 N N 7.550 125.706 118.700 -0.907 0.000 2.602 339 N HA 0.123 4.863 4.740 0.000 0.000 0.238 339 N C 1.050 176.170 175.510 -0.650 0.000 1.084 339 N CA 0.265 52.956 53.050 -0.598 0.000 0.952 339 N CB 0.281 38.620 38.487 -0.246 0.000 1.244 339 N HN 0.941 nan 8.380 nan 0.000 0.512 340 I N 1.527 121.820 120.570 -0.463 0.000 2.335 340 I HA -0.275 3.895 4.170 0.000 0.000 0.251 340 I C 1.950 177.983 176.117 -0.140 0.000 1.129 340 I CA 1.157 62.302 61.300 -0.259 0.000 1.402 340 I CB 0.079 38.092 38.000 0.022 0.000 1.069 340 I HN 0.536 nan 8.210 nan 0.000 0.424 341 E N 0.814 120.958 120.200 -0.094 0.000 2.051 341 E HA -0.161 4.189 4.350 0.000 0.000 0.189 341 E C 1.598 178.166 176.600 -0.052 0.000 0.979 341 E CA 0.794 57.170 56.400 -0.039 0.000 0.803 341 E CB 0.032 29.734 29.700 0.002 0.000 0.761 341 E HN 0.509 nan 8.360 nan 0.000 0.451 342 E N 0.081 120.234 120.200 -0.078 0.000 2.505 342 E HA -0.096 4.254 4.350 0.000 0.000 0.197 342 E C 0.660 177.212 176.600 -0.080 0.000 1.111 342 E CA 0.415 56.778 56.400 -0.062 0.000 0.887 342 E CB 0.233 29.902 29.700 -0.051 0.000 0.913 342 E HN 0.302 nan 8.360 nan 0.000 0.517 343 E N -1.020 119.115 120.200 -0.108 0.000 3.297 343 E HA 0.110 4.460 4.350 0.000 0.000 0.232 343 E C 0.603 177.197 176.600 -0.010 0.000 1.143 343 E CA 0.631 56.986 56.400 -0.074 0.000 1.741 343 E CB 0.844 30.451 29.700 -0.154 0.000 1.925 343 E HN 0.087 nan 8.360 nan 0.000 0.924 344 E N 0.000 120.191 120.200 -0.016 0.000 2.725 344 E HA 0.000 4.350 4.350 0.000 0.000 0.291 344 E CA 0.000 nan 56.400 nan 0.000 0.976 344 E CB 0.000 nan 29.700 nan 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440