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 3c9g_1_B DATA FIRST_RESID 189 DATA SEQUENCE VEIEIRTKIH PTESEDKVLK AIRNIFPDAE IEISEEGEVY GRAYSLDRFR DATA SEQUENCE ELLRKQRILD TARSEILKGR NGKEVTIYLN KQTATVSRIN FCDENAVXSP DATA SEQUENCE IKVTFRLNNI PFSRFLDYIA PETKDGRPV 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 189 V HA 0.000 nan 4.120 nan 0.000 0.244 189 V C 0.000 176.212 176.094 0.197 0.000 1.182 189 V CA 0.000 62.384 62.300 0.140 0.000 1.235 189 V CB 0.000 31.948 31.823 0.208 0.000 1.184 190 E N 4.606 124.878 120.200 0.121 0.000 2.183 190 E HA 0.755 5.105 4.350 -0.000 0.000 0.271 190 E C -1.330 175.215 176.600 -0.091 0.000 0.919 190 E CA -0.781 55.640 56.400 0.035 0.000 0.781 190 E CB 1.804 31.529 29.700 0.041 0.000 1.140 190 E HN 0.679 nan 8.360 nan 0.000 0.402 191 I N 3.887 124.270 120.570 -0.312 0.000 2.355 191 I HA 0.237 4.407 4.170 -0.000 0.000 0.288 191 I C -0.442 175.374 176.117 -0.501 0.000 0.999 191 I CA -0.476 60.562 61.300 -0.436 0.000 1.163 191 I CB 1.503 39.180 38.000 -0.538 0.000 1.316 191 I HN 0.469 nan 8.210 nan 0.000 0.454 192 E N 7.124 127.054 120.200 -0.451 0.000 2.156 192 E HA 0.604 4.954 4.350 -0.000 0.000 0.279 192 E C -0.917 175.438 176.600 -0.407 0.000 0.965 192 E CA -0.542 55.651 56.400 -0.346 0.000 0.789 192 E CB 2.345 31.907 29.700 -0.230 0.000 1.098 192 E HN 0.456 nan 8.360 nan 0.000 0.397 193 I N 3.032 123.403 120.570 -0.332 0.000 2.465 193 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 193 I C -0.169 175.825 176.117 -0.205 0.000 1.014 193 I CA -0.879 60.234 61.300 -0.313 0.000 1.093 193 I CB 1.248 39.050 38.000 -0.329 0.000 1.267 193 I HN 0.236 nan 8.210 nan 0.000 0.431 194 R N 3.172 123.557 120.500 -0.191 0.000 2.673 194 R HA 0.810 5.149 4.340 -0.000 0.000 0.281 194 R C -0.758 175.455 176.300 -0.146 0.000 0.991 194 R CA -0.691 55.297 56.100 -0.187 0.000 0.896 194 R CB 2.484 32.695 30.300 -0.148 0.000 1.201 194 R HN 0.749 nan 8.270 nan 0.000 0.457 195 T N 0.230 114.677 114.554 -0.179 0.000 2.661 195 T HA 0.395 4.745 4.350 -0.000 0.000 0.303 195 T C -1.693 172.904 174.700 -0.172 0.000 1.658 195 T CA -0.643 61.388 62.100 -0.114 0.000 0.974 195 T CB 1.311 70.141 68.868 -0.063 0.000 1.857 195 T HN 0.499 nan 8.240 nan 0.000 0.475 196 K N 0.715 121.031 120.400 -0.140 0.000 2.482 196 K HA 0.658 4.978 4.320 -0.000 0.000 0.257 196 K C -1.247 175.242 176.600 -0.185 0.000 0.969 196 K CA -1.071 55.075 56.287 -0.234 0.000 0.842 196 K CB 1.744 33.997 32.500 -0.412 0.000 1.359 196 K HN 0.343 nan 8.250 nan 0.000 0.441 197 I N 3.157 123.607 120.570 -0.200 0.000 2.371 197 I HA 0.223 4.393 4.170 -0.000 0.000 0.282 197 I C -0.152 175.888 176.117 -0.129 0.000 1.031 197 I CA -0.572 60.673 61.300 -0.093 0.000 1.180 197 I CB 0.053 38.019 38.000 -0.057 0.000 1.336 197 I HN 0.542 nan 8.210 nan 0.000 0.467 198 H N 6.768 125.827 119.070 -0.019 0.000 2.603 198 H HA 0.183 4.738 4.556 -0.000 0.000 0.370 198 H C -1.284 174.038 175.328 -0.010 0.000 1.225 198 H CA -0.885 55.154 56.048 -0.014 0.000 1.410 198 H CB 0.171 29.925 29.762 -0.013 0.000 1.495 198 H HN 0.300 nan 8.280 nan 0.000 0.602 199 P HA -0.196 nan 4.420 nan 0.000 0.217 199 P C 1.015 178.346 177.300 0.052 0.000 1.148 199 P CA 2.177 65.313 63.100 0.061 0.000 0.834 199 P CB 0.098 31.829 31.700 0.052 0.000 0.783 200 T N -5.246 109.346 114.554 0.063 0.000 3.086 200 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 200 T C 0.511 175.233 174.700 0.037 0.000 1.074 200 T CA -0.151 61.971 62.100 0.036 0.000 0.988 200 T CB -0.306 68.572 68.868 0.018 0.000 0.988 200 T HN 0.113 nan 8.240 nan 0.000 0.530 201 E N 1.560 121.794 120.200 0.056 0.000 2.280 201 E HA 0.484 4.834 4.350 -0.000 0.000 0.264 201 E C -0.501 176.116 176.600 0.029 0.000 1.064 201 E CA -0.629 55.799 56.400 0.046 0.000 0.900 201 E CB 1.286 31.029 29.700 0.073 0.000 1.123 201 E HN 0.239 nan 8.360 nan 0.000 0.418 202 S N 0.506 116.219 115.700 0.022 0.000 2.508 202 S HA 0.040 4.510 4.470 -0.000 0.000 0.284 202 S C 0.819 175.427 174.600 0.013 0.000 1.192 202 S CA -0.475 57.734 58.200 0.015 0.000 1.070 202 S CB 1.400 64.607 63.200 0.012 0.000 1.004 202 S HN 0.673 nan 8.310 nan 0.000 0.493 203 E N 2.934 123.140 120.200 0.009 0.000 2.072 203 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 203 E C 0.875 177.479 176.600 0.007 0.000 0.985 203 E CA 1.379 57.783 56.400 0.005 0.000 0.801 203 E CB -0.090 29.612 29.700 0.004 0.000 0.750 203 E HN 0.820 nan 8.360 nan 0.000 0.452 204 D N 0.634 121.039 120.400 0.009 0.000 2.104 204 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 204 D C 1.845 178.151 176.300 0.010 0.000 0.994 204 D CA 1.301 55.307 54.000 0.010 0.000 0.830 204 D CB 0.015 40.821 40.800 0.009 0.000 0.959 204 D HN 0.240 nan 8.370 nan 0.000 0.452 205 K N 0.487 120.893 120.400 0.010 0.000 2.148 205 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 205 K C 2.205 178.812 176.600 0.012 0.000 1.050 205 K CA 0.499 56.793 56.287 0.010 0.000 0.942 205 K CB 0.132 32.639 32.500 0.010 0.000 0.724 205 K HN 0.045 nan 8.250 nan 0.000 0.446 206 V N 1.148 121.069 119.914 0.012 0.000 2.488 206 V HA -0.157 3.962 4.120 -0.000 0.000 0.246 206 V C 1.999 178.099 176.094 0.010 0.000 1.046 206 V CA 1.102 63.409 62.300 0.011 0.000 1.053 206 V CB -0.291 31.535 31.823 0.006 0.000 0.679 206 V HN 0.142 nan 8.190 nan 0.000 0.458 207 L N -0.107 121.122 121.223 0.010 0.000 2.141 207 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 207 L C 2.301 179.184 176.870 0.021 0.000 1.094 207 L CA 1.740 56.588 54.840 0.014 0.000 0.763 207 L CB -0.830 41.237 42.059 0.013 0.000 0.908 207 L HN 0.271 nan 8.230 nan 0.000 0.437 208 K N -1.095 119.316 120.400 0.018 0.000 2.116 208 K HA 0.007 4.326 4.320 -0.000 0.000 0.203 208 K C 2.153 178.763 176.600 0.017 0.000 1.052 208 K CA 1.006 57.304 56.287 0.018 0.000 0.952 208 K CB -0.205 32.303 32.500 0.013 0.000 0.729 208 K HN 0.263 nan 8.250 nan 0.000 0.446 209 A N 1.513 124.342 122.820 0.015 0.000 1.940 209 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 209 A C 2.087 179.685 177.584 0.023 0.000 1.176 209 A CA 1.309 53.353 52.037 0.012 0.000 0.631 209 A CB -0.568 18.439 19.000 0.012 0.000 0.814 209 A HN 0.164 nan 8.150 nan 0.000 0.446 210 I N -1.333 119.262 120.570 0.042 0.000 2.163 210 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 210 I C 2.760 178.944 176.117 0.112 0.000 1.081 210 I CA 1.468 62.821 61.300 0.088 0.000 1.353 210 I CB -0.279 37.759 38.000 0.064 0.000 1.054 210 I HN 0.241 nan 8.210 nan 0.000 0.407 211 R N 0.696 121.241 120.500 0.074 0.000 2.152 211 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 211 R C 2.016 178.334 176.300 0.030 0.000 1.117 211 R CA 1.070 57.212 56.100 0.071 0.000 0.981 211 R CB -0.248 30.083 30.300 0.052 0.000 0.870 211 R HN 0.387 nan 8.270 nan 0.000 0.451 212 N N 0.238 118.941 118.700 0.004 0.000 2.205 212 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 212 N C 1.343 176.806 175.510 -0.080 0.000 1.015 212 N CA 1.133 54.168 53.050 -0.025 0.000 0.862 212 N CB 0.054 38.527 38.487 -0.024 0.000 0.986 212 N HN 0.213 nan 8.380 nan 0.000 0.429 213 I N -1.371 119.110 120.570 -0.148 0.000 2.927 213 I HA 0.063 4.233 4.170 -0.000 0.000 0.268 213 I C -0.116 175.587 176.117 -0.689 0.000 1.153 213 I CA 0.614 61.663 61.300 -0.418 0.000 1.459 213 I CB -0.472 37.175 38.000 -0.588 0.000 1.149 213 I HN -0.141 nan 8.210 nan 0.000 0.443 214 F N 1.711 121.672 119.950 0.019 0.000 2.691 214 F HA 0.380 4.907 4.527 -0.000 0.000 0.371 214 F C -1.801 174.012 175.800 0.020 0.000 1.159 214 F CA -1.624 56.385 58.000 0.016 0.000 1.174 214 F CB 0.745 39.720 39.000 -0.041 0.000 1.419 214 F HN -0.196 nan 8.300 nan 0.000 0.514 215 P HA -0.186 nan 4.420 nan 0.000 0.217 215 P C 0.824 178.192 177.300 0.113 0.000 1.148 215 P CA 1.426 64.588 63.100 0.104 0.000 0.828 215 P CB 0.139 31.885 31.700 0.077 0.000 0.783 216 D N -1.378 119.109 120.400 0.144 0.000 2.395 216 D HA 0.168 4.807 4.640 -0.000 0.000 0.226 216 D C 0.210 176.582 176.300 0.121 0.000 1.146 216 D CA -0.498 53.583 54.000 0.135 0.000 0.830 216 D CB -0.745 40.158 40.800 0.171 0.000 0.958 216 D HN -0.003 nan 8.370 nan 0.000 0.501 217 A N 0.449 123.327 122.820 0.096 0.000 2.401 217 A HA 0.339 4.659 4.320 -0.000 0.000 0.259 217 A C 0.270 177.877 177.584 0.038 0.000 1.103 217 A CA -0.373 51.688 52.037 0.040 0.000 0.789 217 A CB 0.561 19.576 19.000 0.023 0.000 1.035 217 A HN 0.073 nan 8.150 nan 0.000 0.491 218 E N 1.537 121.751 120.200 0.024 0.000 2.133 218 E HA 0.485 4.835 4.350 -0.000 0.000 0.274 218 E C -1.141 175.469 176.600 0.017 0.000 0.930 218 E CA -0.258 56.161 56.400 0.032 0.000 0.770 218 E CB 1.523 31.250 29.700 0.046 0.000 1.104 218 E HN 0.473 nan 8.360 nan 0.000 0.403 219 I N 2.000 122.583 120.570 0.023 0.000 2.562 219 I HA 0.216 4.386 4.170 -0.000 0.000 0.301 219 I C 0.310 176.454 176.117 0.044 0.000 1.003 219 I CA -0.435 60.881 61.300 0.026 0.000 1.127 219 I CB 1.441 39.449 38.000 0.013 0.000 1.304 219 I HN 0.233 nan 8.210 nan 0.000 0.446 220 E N 5.870 126.119 120.200 0.081 0.000 2.248 220 E HA 0.668 5.018 4.350 -0.000 0.000 0.267 220 E C -1.246 175.442 176.600 0.147 0.000 0.877 220 E CA -0.652 55.808 56.400 0.101 0.000 0.759 220 E CB 2.861 32.621 29.700 0.100 0.000 1.182 220 E HN 0.357 nan 8.360 nan 0.000 0.418 221 I N 1.976 122.608 120.570 0.103 0.000 2.466 221 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 221 I C 0.385 176.558 176.117 0.094 0.000 1.026 221 I CA -0.630 60.720 61.300 0.083 0.000 1.078 221 I CB 1.905 39.920 38.000 0.025 0.000 1.249 221 I HN 0.513 nan 8.210 nan 0.000 0.429 222 S N 3.296 119.076 115.700 0.133 0.000 2.634 222 S HA 0.209 4.679 4.470 -0.000 0.000 0.261 222 S C 0.872 175.500 174.600 0.046 0.000 1.271 222 S CA -0.423 57.839 58.200 0.104 0.000 0.985 222 S CB 0.987 64.283 63.200 0.160 0.000 0.968 222 S HN 0.647 nan 8.310 nan 0.000 0.568 223 E N 0.538 120.757 120.200 0.033 0.000 2.209 223 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 223 E C 1.245 177.850 176.600 0.008 0.000 0.993 223 E CA 1.499 57.909 56.400 0.017 0.000 0.819 223 E CB -0.206 29.502 29.700 0.013 0.000 0.745 223 E HN 0.793 nan 8.360 nan 0.000 0.477 224 E N -0.651 119.554 120.200 0.009 0.000 2.444 224 E HA 0.169 4.519 4.350 -0.000 0.000 0.191 224 E C 0.670 177.246 176.600 -0.040 0.000 1.041 224 E CA 0.244 56.638 56.400 -0.010 0.000 0.883 224 E CB 0.607 30.305 29.700 -0.004 0.000 1.024 224 E HN 0.350 nan 8.360 nan 0.000 0.470 225 G N 1.589 110.366 108.800 -0.039 0.000 2.175 225 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 225 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 225 G C 0.073 174.895 174.900 -0.129 0.000 0.982 225 G CA -0.287 44.764 45.100 -0.082 0.000 0.641 225 G HN 0.161 nan 8.290 nan 0.000 0.527 226 E N 0.193 120.325 120.200 -0.114 0.000 2.360 226 E HA 0.418 4.768 4.350 -0.000 0.000 0.269 226 E C 0.226 176.608 176.600 -0.363 0.000 1.022 226 E CA -0.096 56.145 56.400 -0.264 0.000 0.887 226 E CB 1.817 31.387 29.700 -0.217 0.000 0.990 226 E HN 0.214 nan 8.360 nan 0.000 0.426 227 V N 4.840 124.446 119.914 -0.513 0.000 2.384 227 V HA 0.227 4.347 4.120 -0.000 0.000 0.287 227 V C -0.903 174.848 176.094 -0.571 0.000 1.020 227 V CA -0.668 61.405 62.300 -0.379 0.000 0.850 227 V CB 0.297 31.992 31.823 -0.213 0.000 0.987 227 V HN 0.472 nan 8.190 nan 0.000 0.436 228 Y N 2.817 123.083 120.300 -0.057 0.000 2.328 228 Y HA 0.753 5.303 4.550 -0.000 0.000 0.333 228 Y C 0.710 176.561 175.900 -0.081 0.000 0.958 228 Y CA -0.512 57.545 58.100 -0.070 0.000 1.167 228 Y CB 2.151 40.576 38.460 -0.058 0.000 1.151 228 Y HN 0.708 nan 8.280 nan 0.000 0.470 229 G N 2.446 111.239 108.800 -0.012 0.000 2.498 229 G HA2 0.766 4.725 3.960 -0.000 0.000 0.312 229 G HA3 0.766 4.725 3.960 -0.000 0.000 0.312 229 G C -1.728 173.087 174.900 -0.141 0.000 1.230 229 G CA -1.156 43.901 45.100 -0.073 0.000 0.968 229 G HN 0.543 nan 8.290 nan 0.000 0.481 230 R N 0.028 120.431 120.500 -0.162 0.000 2.533 230 R HA 0.670 5.010 4.340 -0.000 0.000 0.288 230 R C -0.765 175.332 176.300 -0.338 0.000 1.039 230 R CA -0.358 55.582 56.100 -0.267 0.000 0.909 230 R CB 1.678 31.883 30.300 -0.158 0.000 1.195 230 R HN 0.899 nan 8.270 nan 0.000 0.438 231 A N 2.829 125.309 122.820 -0.565 0.000 2.530 231 A HA 0.634 4.953 4.320 -0.000 0.000 0.288 231 A C -1.399 175.731 177.584 -0.757 0.000 1.172 231 A CA -0.511 51.257 52.037 -0.448 0.000 0.733 231 A CB 0.951 19.775 19.000 -0.293 0.000 1.320 231 A HN 0.799 nan 8.150 nan 0.000 0.419 232 Y N -0.695 119.656 120.300 0.086 0.000 2.844 232 Y HA 0.261 4.811 4.550 0.000 0.000 0.256 232 Y C 1.490 177.506 175.900 0.192 0.000 1.134 232 Y CA 0.687 58.859 58.100 0.121 0.000 1.209 232 Y CB 0.110 38.621 38.460 0.086 0.000 1.418 232 Y HN 0.585 nan 8.280 nan 0.000 0.459 233 S N 2.056 117.961 115.700 0.341 0.000 2.531 233 S HA 0.136 4.606 4.470 -0.000 0.000 0.279 233 S C 0.542 175.352 174.600 0.350 0.000 1.305 233 S CA -0.274 58.105 58.200 0.299 0.000 1.058 233 S CB 0.353 63.691 63.200 0.230 0.000 0.899 233 S HN 0.257 nan 8.310 nan 0.000 0.493 234 L N 4.247 125.677 121.223 0.345 0.000 2.640 234 L HA 0.232 4.572 4.340 -0.000 0.000 0.230 234 L C 1.475 178.487 176.870 0.237 0.000 1.123 234 L CA 0.434 55.499 54.840 0.375 0.000 0.900 234 L CB -1.509 40.780 42.059 0.384 0.000 1.146 234 L HN 0.576 nan 8.230 nan 0.000 0.484 235 D N 0.985 121.494 120.400 0.181 0.000 2.137 235 D HA -0.256 4.384 4.640 -0.000 0.000 0.189 235 D C 2.236 178.565 176.300 0.049 0.000 0.998 235 D CA 1.588 55.645 54.000 0.094 0.000 0.839 235 D CB 0.147 41.004 40.800 0.095 0.000 0.962 235 D HN 0.049 nan 8.370 nan 0.000 0.446 236 R N -0.373 120.164 120.500 0.060 0.000 2.091 236 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 236 R C 2.143 178.447 176.300 0.006 0.000 1.136 236 R CA 1.033 57.140 56.100 0.010 0.000 0.959 236 R CB -1.037 29.257 30.300 -0.010 0.000 0.856 236 R HN 0.211 nan 8.270 nan 0.000 0.437 237 F N 1.070 120.925 119.950 -0.158 0.000 2.126 237 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 237 F C 1.905 177.639 175.800 -0.111 0.000 1.096 237 F CA 1.748 59.643 58.000 -0.175 0.000 1.255 237 F CB -0.189 38.750 39.000 -0.103 0.000 0.997 237 F HN -0.016 nan 8.300 nan 0.000 0.479 238 R N -0.210 120.212 120.500 -0.130 0.000 2.073 238 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 238 R C 2.066 178.225 176.300 -0.234 0.000 1.120 238 R CA 1.430 57.353 56.100 -0.294 0.000 0.967 238 R CB -0.471 29.651 30.300 -0.297 0.000 0.862 238 R HN 0.219 nan 8.270 nan 0.000 0.436 239 E N 0.994 121.107 120.200 -0.144 0.000 2.038 239 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 239 E C 1.954 178.480 176.600 -0.123 0.000 1.000 239 E CA 1.181 57.515 56.400 -0.111 0.000 0.803 239 E CB -0.208 29.453 29.700 -0.065 0.000 0.750 239 E HN 0.194 nan 8.360 nan 0.000 0.448 240 L N -0.118 121.026 121.223 -0.131 0.000 2.046 240 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 240 L C 2.354 179.131 176.870 -0.157 0.000 1.077 240 L CA 0.892 55.656 54.840 -0.126 0.000 0.747 240 L CB -0.415 41.578 42.059 -0.110 0.000 0.896 240 L HN 0.179 nan 8.230 nan 0.000 0.432 241 L N -0.730 120.340 121.223 -0.254 0.000 2.127 241 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 241 L C 2.725 179.500 176.870 -0.158 0.000 1.089 241 L CA 1.290 55.988 54.840 -0.237 0.000 0.757 241 L CB -0.449 41.379 42.059 -0.386 0.000 0.899 241 L HN 0.235 nan 8.230 nan 0.000 0.434 242 R N -0.077 120.328 120.500 -0.158 0.000 2.080 242 R HA -0.042 4.298 4.340 -0.000 0.000 0.222 242 R C 2.268 178.517 176.300 -0.085 0.000 1.107 242 R CA 0.716 56.745 56.100 -0.118 0.000 0.980 242 R CB -0.068 30.158 30.300 -0.124 0.000 0.879 242 R HN 0.247 nan 8.270 nan 0.000 0.439 243 K N 0.672 121.023 120.400 -0.081 0.000 2.209 243 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 243 K C 1.661 178.232 176.600 -0.049 0.000 1.048 243 K CA 1.234 57.485 56.287 -0.059 0.000 0.940 243 K CB 0.072 32.539 32.500 -0.055 0.000 0.729 243 K HN 0.273 nan 8.250 nan 0.000 0.451 244 Q N 0.198 119.966 119.800 -0.053 0.000 2.319 244 Q HA 0.151 4.491 4.340 -0.000 0.000 0.202 244 Q C -0.682 175.300 176.000 -0.029 0.000 0.896 244 Q CA -0.207 55.574 55.803 -0.036 0.000 0.942 244 Q CB 0.549 29.266 28.738 -0.034 0.000 1.083 244 Q HN 0.126 nan 8.270 nan 0.000 0.510 245 R N 1.096 121.571 120.500 -0.042 0.000 3.127 245 R HA -0.172 4.168 4.340 -0.000 0.000 0.247 245 R C 0.051 176.336 176.300 -0.025 0.000 0.896 245 R CA 0.714 56.791 56.100 -0.038 0.000 0.624 245 R CB -2.120 28.163 30.300 -0.029 0.000 1.154 245 R HN 0.477 nan 8.270 nan 0.000 0.474 246 I N -3.763 116.791 120.570 -0.026 0.000 3.621 246 I HA 0.149 4.319 4.170 -0.000 0.000 0.325 246 I C 0.985 177.091 176.117 -0.018 0.000 1.554 246 I CA -0.593 60.709 61.300 0.004 0.000 1.053 246 I CB 0.346 38.385 38.000 0.065 0.000 1.302 246 I HN 0.100 nan 8.210 nan 0.000 0.518 247 L N 1.653 122.841 121.223 -0.059 0.000 2.191 247 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 247 L C 2.471 179.289 176.870 -0.086 0.000 1.103 247 L CA 1.601 56.387 54.840 -0.090 0.000 0.769 247 L CB -0.681 41.316 42.059 -0.103 0.000 0.908 247 L HN 0.560 nan 8.230 nan 0.000 0.438 248 D N -0.634 119.727 120.400 -0.064 0.000 2.097 248 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 248 D C 1.784 178.033 176.300 -0.085 0.000 0.989 248 D CA 2.078 56.042 54.000 -0.060 0.000 0.827 248 D CB -0.631 40.146 40.800 -0.038 0.000 0.966 248 D HN 0.205 nan 8.370 nan 0.000 0.456 249 T N 0.648 115.146 114.554 -0.093 0.000 2.812 249 T HA 0.110 4.460 4.350 -0.000 0.000 0.264 249 T C 2.205 176.671 174.700 -0.389 0.000 1.042 249 T CA 1.525 63.527 62.100 -0.164 0.000 1.140 249 T CB -0.412 68.415 68.868 -0.067 0.000 0.870 249 T HN 0.393 nan 8.240 nan 0.000 0.445 250 A N 2.075 124.682 122.820 -0.354 0.000 1.865 250 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 250 A C 2.324 179.752 177.584 -0.260 0.000 1.191 250 A CA 1.820 53.596 52.037 -0.434 0.000 0.623 250 A CB -0.695 18.242 19.000 -0.104 0.000 0.826 250 A HN 0.386 nan 8.150 nan 0.000 0.444 251 R N -0.530 119.875 120.500 -0.157 0.000 2.117 251 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 251 R C 2.535 178.804 176.300 -0.050 0.000 1.143 251 R CA 1.864 57.910 56.100 -0.090 0.000 0.968 251 R CB -0.284 29.970 30.300 -0.076 0.000 0.863 251 R HN 0.564 nan 8.270 nan 0.000 0.444 252 S N -0.023 115.623 115.700 -0.090 0.000 2.357 252 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 252 S C 1.744 176.314 174.600 -0.051 0.000 1.031 252 S CA 1.347 59.515 58.200 -0.053 0.000 0.982 252 S CB -0.102 63.059 63.200 -0.064 0.000 0.853 252 S HN 0.367 nan 8.310 nan 0.000 0.458 253 E N 0.764 120.861 120.200 -0.171 0.000 2.204 253 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 253 E C 1.795 178.419 176.600 0.039 0.000 0.989 253 E CA 0.786 57.106 56.400 -0.133 0.000 0.824 253 E CB -0.215 29.207 29.700 -0.463 0.000 0.756 253 E HN 0.477 nan 8.360 nan 0.000 0.477 254 I N 0.173 120.790 120.570 0.077 0.000 2.163 254 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 254 I C 2.195 178.514 176.117 0.337 0.000 1.081 254 I CA 1.000 62.465 61.300 0.275 0.000 1.353 254 I CB -1.004 37.160 38.000 0.275 0.000 1.054 254 I HN 0.221 nan 8.210 nan 0.000 0.407 255 L N 0.521 121.916 121.223 0.285 0.000 2.013 255 L HA -0.255 4.084 4.340 -0.000 0.000 0.212 255 L C 2.629 179.560 176.870 0.102 0.000 1.073 255 L CA 1.566 56.549 54.840 0.239 0.000 0.753 255 L CB -0.673 41.485 42.059 0.164 0.000 0.890 255 L HN 0.226 nan 8.230 nan 0.000 0.432 256 K N -0.164 120.291 120.400 0.092 0.000 2.097 256 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 256 K C 1.790 178.440 176.600 0.083 0.000 1.049 256 K CA 1.423 57.752 56.287 0.070 0.000 0.933 256 K CB -0.406 32.136 32.500 0.071 0.000 0.717 256 K HN 0.426 nan 8.250 nan 0.000 0.442 257 G N 1.298 110.173 108.800 0.124 0.000 3.141 257 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.218 257 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.218 257 G C 0.264 175.218 174.900 0.090 0.000 1.170 257 G CA -0.412 44.762 45.100 0.124 0.000 0.769 257 G HN 0.091 nan 8.290 nan 0.000 0.546 258 R N 1.225 121.745 120.500 0.033 0.000 2.267 258 R HA 0.193 4.533 4.340 -0.000 0.000 0.319 258 R C -1.166 175.061 176.300 -0.122 0.000 1.067 258 R CA -0.304 55.737 56.100 -0.099 0.000 0.936 258 R CB 0.259 30.277 30.300 -0.469 0.000 1.006 258 R HN 0.101 nan 8.270 nan 0.000 0.452 259 N N 3.639 122.286 118.700 -0.087 0.000 2.621 259 N HA 0.199 4.939 4.740 -0.000 0.000 0.271 259 N C -0.214 175.258 175.510 -0.064 0.000 1.181 259 N CA 0.796 53.804 53.050 -0.070 0.000 0.805 259 N CB 1.409 39.878 38.487 -0.030 0.000 1.351 259 N HN 0.955 nan 8.380 nan 0.000 0.539 260 G N 3.816 112.566 108.800 -0.083 0.000 2.509 260 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.256 260 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.256 260 G C 0.214 175.085 174.900 -0.048 0.000 1.152 260 G CA 0.427 45.494 45.100 -0.056 0.000 0.951 260 G HN 0.619 nan 8.290 nan 0.000 0.559 261 K N 1.095 121.482 120.400 -0.022 0.000 2.397 261 K HA 0.397 4.717 4.320 -0.000 0.000 0.202 261 K C 0.278 176.872 176.600 -0.011 0.000 1.022 261 K CA 0.309 56.593 56.287 -0.004 0.000 1.141 261 K CB 0.751 33.250 32.500 -0.001 0.000 0.857 261 K HN 0.593 nan 8.250 nan 0.000 0.514 262 E N 1.317 121.509 120.200 -0.014 0.000 2.227 262 E HA 0.399 4.748 4.350 -0.000 0.000 0.268 262 E C -1.128 175.487 176.600 0.026 0.000 0.907 262 E CA -1.144 55.251 56.400 -0.008 0.000 0.786 262 E CB 2.754 32.442 29.700 -0.020 0.000 1.191 262 E HN -0.136 nan 8.360 nan 0.000 0.411 263 V N 1.639 121.598 119.914 0.075 0.000 2.483 263 V HA 0.346 4.466 4.120 -0.000 0.000 0.297 263 V C -0.473 175.709 176.094 0.146 0.000 1.027 263 V CA -0.752 61.656 62.300 0.180 0.000 0.855 263 V CB 1.829 33.861 31.823 0.349 0.000 0.995 263 V HN 0.667 nan 8.190 nan 0.000 0.424 264 T N 6.961 121.557 114.554 0.069 0.000 2.786 264 T HA 0.706 5.055 4.350 -0.000 0.000 0.283 264 T C -0.375 174.278 174.700 -0.078 0.000 0.992 264 T CA -0.281 61.768 62.100 -0.085 0.000 0.954 264 T CB 1.178 69.955 68.868 -0.152 0.000 0.934 264 T HN 0.661 nan 8.240 nan 0.000 0.440 265 I N 0.061 120.546 120.570 -0.141 0.000 3.002 265 I HA 0.678 4.848 4.170 -0.000 0.000 0.310 265 I C -1.896 174.064 176.117 -0.261 0.000 1.087 265 I CA -1.631 59.683 61.300 0.023 0.000 1.017 265 I CB 1.795 40.060 38.000 0.441 0.000 1.226 265 I HN 0.533 nan 8.210 nan 0.000 0.443 266 Y N 3.104 123.530 120.300 0.210 0.000 2.338 266 Y HA 0.645 5.195 4.550 0.000 0.000 0.333 266 Y C -0.359 175.582 175.900 0.069 0.000 0.968 266 Y CA -0.700 57.464 58.100 0.106 0.000 1.123 266 Y CB 1.990 40.504 38.460 0.089 0.000 1.165 266 Y HN 0.357 nan 8.280 nan 0.000 0.452 267 L N 3.218 124.509 121.223 0.113 0.000 2.317 267 L HA 0.399 4.739 4.340 -0.000 0.000 0.281 267 L C 0.143 177.032 176.870 0.031 0.000 1.024 267 L CA -1.013 53.819 54.840 -0.014 0.000 0.810 267 L CB 1.270 43.291 42.059 -0.063 0.000 1.240 267 L HN 0.648 nan 8.230 nan 0.000 0.427 268 N N 2.858 121.561 118.700 0.006 0.000 2.434 268 N HA -0.070 4.670 4.740 -0.000 0.000 0.268 268 N C 0.674 176.190 175.510 0.010 0.000 1.256 268 N CA 0.468 53.529 53.050 0.018 0.000 0.914 268 N CB 0.966 39.459 38.487 0.010 0.000 1.088 268 N HN 0.629 nan 8.380 nan 0.000 0.478 269 K N 3.048 123.461 120.400 0.022 0.000 2.148 269 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 269 K C 1.316 177.923 176.600 0.011 0.000 1.050 269 K CA 1.066 57.365 56.287 0.019 0.000 0.942 269 K CB 0.274 32.792 32.500 0.030 0.000 0.724 269 K HN 0.546 nan 8.250 nan 0.000 0.446 270 Q N -0.080 119.725 119.800 0.008 0.000 2.016 270 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 270 Q C 2.298 178.298 176.000 -0.001 0.000 0.978 270 Q CA 2.204 58.009 55.803 0.004 0.000 0.833 270 Q CB -1.007 27.731 28.738 0.001 0.000 0.895 270 Q HN 0.550 nan 8.270 nan 0.000 0.427 271 T N -0.631 113.921 114.554 -0.003 0.000 2.849 271 T HA -0.039 4.311 4.350 -0.000 0.000 0.270 271 T C 1.898 176.590 174.700 -0.013 0.000 1.066 271 T CA 1.345 63.441 62.100 -0.008 0.000 1.130 271 T CB -0.306 68.556 68.868 -0.010 0.000 0.864 271 T HN 0.271 nan 8.240 nan 0.000 0.481 272 A N 1.995 124.807 122.820 -0.013 0.000 2.172 272 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 272 A C 2.624 180.202 177.584 -0.011 0.000 1.154 272 A CA 1.759 53.786 52.037 -0.017 0.000 0.701 272 A CB -1.305 17.688 19.000 -0.012 0.000 0.789 272 A HN 0.779 nan 8.150 nan 0.000 0.465 273 T N -2.133 112.417 114.554 -0.006 0.000 2.962 273 T HA -0.013 4.337 4.350 -0.000 0.000 0.270 273 T C 0.981 175.678 174.700 -0.006 0.000 1.088 273 T CA 1.296 63.395 62.100 -0.003 0.000 1.127 273 T CB -0.666 68.203 68.868 0.000 0.000 0.883 273 T HN 0.844 nan 8.240 nan 0.000 0.493 274 V N -2.019 117.890 119.914 -0.009 0.000 2.887 274 V HA 0.536 4.656 4.120 -0.000 0.000 0.370 274 V C 0.311 176.395 176.094 -0.017 0.000 1.322 274 V CA -0.739 61.554 62.300 -0.011 0.000 1.267 274 V CB -0.819 30.998 31.823 -0.009 0.000 1.344 274 V HN 0.321 nan 8.190 nan 0.000 0.573 275 S N 1.485 117.172 115.700 -0.021 0.000 3.491 275 S HA -0.166 4.304 4.470 -0.000 0.000 0.371 275 S C 0.302 174.881 174.600 -0.035 0.000 0.980 275 S CA 0.808 58.989 58.200 -0.031 0.000 1.204 275 S CB -1.084 62.098 63.200 -0.030 0.000 0.915 275 S HN 0.835 nan 8.310 nan 0.000 0.482 276 R N 0.306 120.786 120.500 -0.033 0.000 2.534 276 R HA 0.563 4.903 4.340 -0.000 0.000 0.301 276 R C -0.062 176.210 176.300 -0.046 0.000 0.961 276 R CA -0.633 55.446 56.100 -0.034 0.000 0.871 276 R CB 0.919 31.206 30.300 -0.022 0.000 1.170 276 R HN 0.340 nan 8.270 nan 0.000 0.446 277 I N 2.761 123.295 120.570 -0.060 0.000 2.315 277 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 277 I C 0.108 176.157 176.117 -0.114 0.000 1.006 277 I CA -0.227 61.007 61.300 -0.110 0.000 1.265 277 I CB 0.816 38.736 38.000 -0.133 0.000 1.387 277 I HN 0.215 nan 8.210 nan 0.000 0.475 278 N N 6.556 125.170 118.700 -0.144 0.000 2.410 278 N HA 0.365 5.104 4.740 -0.000 0.000 0.287 278 N C -1.137 174.320 175.510 -0.089 0.000 1.044 278 N CA -0.506 52.514 53.050 -0.049 0.000 0.881 278 N CB 2.008 40.500 38.487 0.009 0.000 1.405 278 N HN 0.261 nan 8.380 nan 0.000 0.490 279 F N 1.910 121.926 119.950 0.110 0.000 2.456 279 F HA 0.273 4.800 4.527 -0.000 0.000 0.358 279 F C 1.473 177.344 175.800 0.118 0.000 1.095 279 F CA -0.384 57.701 58.000 0.142 0.000 1.216 279 F CB 0.481 39.568 39.000 0.145 0.000 1.125 279 F HN 0.432 nan 8.300 nan 0.000 0.549 280 C N 0.226 119.692 119.300 0.278 0.000 3.308 280 C HA 0.829 5.289 4.460 -0.000 0.000 0.360 280 C C -0.732 174.344 174.990 0.143 0.000 1.695 280 C CA -1.090 58.030 59.018 0.170 0.000 1.366 280 C CB 1.246 29.045 27.740 0.098 0.000 2.121 280 C HN 0.816 nan 8.230 nan 0.000 0.442 281 D N -0.409 119.999 120.400 0.014 0.000 2.432 281 D HA 0.390 5.030 4.640 -0.000 0.000 0.258 281 D C 0.797 176.871 176.300 -0.376 0.000 1.146 281 D CA -0.359 53.566 54.000 -0.126 0.000 1.015 281 D CB 0.571 41.319 40.800 -0.087 0.000 1.107 281 D HN 0.848 nan 8.370 nan 0.000 0.529 282 E N -0.263 119.549 120.200 -0.647 0.000 2.427 282 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 282 E C 0.523 176.939 176.600 -0.306 0.000 1.028 282 E CA 0.402 56.324 56.400 -0.796 0.000 0.864 282 E CB -0.472 28.757 29.700 -0.785 0.000 0.813 282 E HN 0.520 nan 8.360 nan 0.000 0.514 283 N N 1.364 119.947 118.700 -0.194 0.000 2.270 283 N HA 0.100 4.840 4.740 -0.000 0.000 0.198 283 N C 0.472 175.942 175.510 -0.068 0.000 1.117 283 N CA 0.304 53.294 53.050 -0.100 0.000 0.845 283 N CB 0.278 38.720 38.487 -0.074 0.000 0.980 283 N HN 0.147 nan 8.380 nan 0.000 0.486 284 A N 0.927 123.705 122.820 -0.070 0.000 2.504 284 A HA 0.331 4.651 4.320 -0.000 0.000 0.242 284 A C 0.491 178.058 177.584 -0.030 0.000 1.100 284 A CA -0.042 51.973 52.037 -0.037 0.000 0.786 284 A CB 0.297 19.287 19.000 -0.018 0.000 1.050 284 A HN 0.049 nan 8.150 nan 0.000 0.512 288 P HA 0.542 nan 4.420 nan 0.000 0.279 288 P C -0.822 176.534 177.300 0.093 0.000 1.276 288 P CA -0.769 62.382 63.100 0.085 0.000 0.801 288 P CB 0.474 32.241 31.700 0.112 0.000 1.127 289 I N 0.530 121.149 120.570 0.083 0.000 2.287 289 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 289 I C 1.142 177.274 176.117 0.025 0.000 1.069 289 I CA -0.524 60.797 61.300 0.036 0.000 1.237 289 I CB 0.235 38.250 38.000 0.025 0.000 1.418 289 I HN 0.210 nan 8.210 nan 0.000 0.481 290 K N 6.782 127.181 120.400 -0.002 0.000 2.349 290 K HA 0.385 4.705 4.320 -0.000 0.000 0.289 290 K C -1.077 175.360 176.600 -0.272 0.000 1.064 290 K CA -0.285 55.917 56.287 -0.142 0.000 0.947 290 K CB 0.835 33.308 32.500 -0.045 0.000 1.007 290 K HN 0.380 nan 8.250 nan 0.000 0.478 291 V N 4.124 123.810 119.914 -0.380 0.000 2.448 291 V HA 0.267 4.387 4.120 -0.000 0.000 0.295 291 V C -0.425 175.323 176.094 -0.577 0.000 1.025 291 V CA -0.839 61.144 62.300 -0.529 0.000 0.859 291 V CB 1.639 33.117 31.823 -0.574 0.000 0.988 291 V HN 0.900 nan 8.190 nan 0.000 0.431 292 T N 2.313 116.520 114.554 -0.578 0.000 2.842 292 T HA 0.630 4.980 4.350 -0.000 0.000 0.308 292 T C -0.682 173.757 174.700 -0.435 0.000 1.041 292 T CA -0.303 61.550 62.100 -0.412 0.000 0.964 292 T CB 0.252 68.971 68.868 -0.248 0.000 0.972 292 T HN 0.206 nan 8.240 nan 0.000 0.460 293 F N 1.649 121.514 119.950 -0.142 0.000 2.438 293 F HA 0.577 5.104 4.527 -0.000 0.000 0.356 293 F C 1.385 177.071 175.800 -0.190 0.000 1.099 293 F CA -0.791 57.106 58.000 -0.173 0.000 1.185 293 F CB 0.666 39.545 39.000 -0.200 0.000 1.115 293 F HN 0.674 nan 8.300 nan 0.000 0.526 294 R N 4.769 125.277 120.500 0.013 0.000 2.310 294 R HA 0.644 4.984 4.340 -0.000 0.000 0.324 294 R C -1.144 175.136 176.300 -0.033 0.000 0.955 294 R CA -0.762 55.324 56.100 -0.023 0.000 0.830 294 R CB 0.222 30.508 30.300 -0.023 0.000 1.154 294 R HN 0.833 nan 8.270 nan 0.000 0.458 295 L N 3.726 124.907 121.223 -0.070 0.000 2.283 295 L HA 0.221 4.561 4.340 -0.000 0.000 0.287 295 L C 0.432 177.295 176.870 -0.012 0.000 1.073 295 L CA -0.836 53.963 54.840 -0.068 0.000 0.822 295 L CB 1.046 43.049 42.059 -0.094 0.000 1.186 295 L HN 0.751 nan 8.230 nan 0.000 0.436 296 N N 2.029 120.733 118.700 0.008 0.000 2.093 296 N HA -0.063 4.677 4.740 -0.000 0.000 0.191 296 N C 0.946 176.465 175.510 0.015 0.000 1.062 296 N CA 1.190 54.250 53.050 0.017 0.000 0.854 296 N CB -0.015 38.489 38.487 0.028 0.000 1.043 296 N HN 0.566 nan 8.380 nan 0.000 0.438 297 N N 1.262 119.972 118.700 0.017 0.000 2.324 297 N HA 0.028 4.768 4.740 -0.000 0.000 0.192 297 N C 0.923 176.446 175.510 0.021 0.000 1.046 297 N CA -0.161 52.899 53.050 0.015 0.000 0.898 297 N CB -0.241 38.252 38.487 0.010 0.000 1.079 297 N HN 0.234 nan 8.380 nan 0.000 0.456 298 I N 2.843 123.425 120.570 0.020 0.000 3.115 298 I HA -0.012 4.157 4.170 -0.000 0.000 0.315 298 I C -2.331 173.815 176.117 0.050 0.000 1.211 298 I CA -0.817 60.501 61.300 0.028 0.000 1.453 298 I CB -1.123 36.896 38.000 0.031 0.000 1.307 298 I HN 0.061 nan 8.210 nan 0.000 0.568 299 P HA 0.125 nan 4.420 nan 0.000 0.278 299 P C 0.472 177.860 177.300 0.148 0.000 1.258 299 P CA -0.272 62.888 63.100 0.100 0.000 0.811 299 P CB 0.869 32.620 31.700 0.085 0.000 1.063 300 F N 2.221 122.207 119.950 0.060 0.000 2.069 300 F HA -0.263 4.263 4.527 -0.000 0.000 0.298 300 F C 2.524 178.415 175.800 0.152 0.000 1.113 300 F CA 2.824 60.885 58.000 0.101 0.000 1.214 300 F CB -1.046 37.996 39.000 0.070 0.000 0.978 300 F HN 0.385 nan 8.300 nan 0.000 0.474 301 S N 0.404 116.173 115.700 0.114 0.000 2.380 301 S HA -0.374 4.096 4.470 -0.000 0.000 0.229 301 S C 2.155 176.712 174.600 -0.072 0.000 1.043 301 S CA 1.566 59.769 58.200 0.004 0.000 1.038 301 S CB -0.922 62.331 63.200 0.090 0.000 0.872 301 S HN 0.502 nan 8.310 nan 0.000 0.456 302 R N 0.651 121.146 120.500 -0.009 0.000 2.096 302 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 302 R C 1.960 178.262 176.300 0.004 0.000 1.127 302 R CA 1.618 57.718 56.100 0.000 0.000 0.968 302 R CB -1.054 29.258 30.300 0.020 0.000 0.861 302 R HN 0.527 nan 8.270 nan 0.000 0.440 303 F N 0.060 119.896 119.950 -0.189 0.000 2.146 303 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 303 F C 1.746 177.394 175.800 -0.253 0.000 1.096 303 F CA 1.228 59.111 58.000 -0.194 0.000 1.275 303 F CB -0.252 38.600 39.000 -0.246 0.000 1.008 303 F HN 0.020 nan 8.300 nan 0.000 0.480 304 L N 0.011 120.982 121.223 -0.420 0.000 2.012 304 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 304 L C 1.835 178.537 176.870 -0.279 0.000 1.073 304 L CA 1.923 56.512 54.840 -0.418 0.000 0.748 304 L CB -0.673 41.153 42.059 -0.389 0.000 0.891 304 L HN 0.146 nan 8.230 nan 0.000 0.431 305 D N -1.834 118.459 120.400 -0.178 0.000 2.347 305 D HA -0.172 4.468 4.640 -0.000 0.000 0.215 305 D C 1.639 177.891 176.300 -0.081 0.000 0.976 305 D CA 0.771 54.706 54.000 -0.109 0.000 0.884 305 D CB 0.267 41.035 40.800 -0.053 0.000 0.915 305 D HN 0.442 nan 8.370 nan 0.000 0.526 306 Y N 0.290 120.438 120.300 -0.252 0.000 2.347 306 Y HA -0.050 4.500 4.550 -0.000 0.000 0.294 306 Y C 1.965 177.697 175.900 -0.280 0.000 1.117 306 Y CA 0.527 58.490 58.100 -0.228 0.000 1.184 306 Y CB 0.243 38.579 38.460 -0.207 0.000 1.047 306 Y HN -0.218 nan 8.280 nan 0.000 0.546 307 I N 0.474 120.744 120.570 -0.501 0.000 2.364 307 I HA 0.078 4.248 4.170 -0.000 0.000 0.241 307 I C 0.949 176.831 176.117 -0.391 0.000 1.082 307 I CA 1.073 62.053 61.300 -0.533 0.000 1.401 307 I CB -0.281 37.347 38.000 -0.620 0.000 1.126 307 I HN 0.154 nan 8.210 nan 0.000 0.429 308 A N 2.178 124.810 122.820 -0.314 0.000 2.978 308 A HA 0.517 4.837 4.320 -0.000 0.000 0.341 308 A C -2.535 174.947 177.584 -0.170 0.000 1.105 308 A CA -1.230 50.674 52.037 -0.222 0.000 0.819 308 A CB -0.446 18.446 19.000 -0.180 0.000 1.080 308 A HN -0.004 nan 8.150 nan 0.000 0.476 309 P HA 0.096 nan 4.420 nan 0.000 0.272 309 P C 0.741 177.991 177.300 -0.083 0.000 1.230 309 P CA 0.114 63.150 63.100 -0.107 0.000 0.788 309 P CB 1.168 32.811 31.700 -0.095 0.000 0.949 310 E N 1.174 121.338 120.200 -0.060 0.000 2.240 310 E HA -0.227 4.123 4.350 -0.000 0.000 0.236 310 E C 0.309 176.883 176.600 -0.044 0.000 1.085 310 E CA 2.235 58.609 56.400 -0.044 0.000 0.979 310 E CB -0.718 28.964 29.700 -0.031 0.000 0.845 310 E HN 0.588 nan 8.360 nan 0.000 0.483 311 T N -1.860 112.667 114.554 -0.044 0.000 2.773 311 T HA 0.349 4.699 4.350 -0.000 0.000 0.278 311 T C 0.285 174.954 174.700 -0.050 0.000 1.011 311 T CA -0.460 61.616 62.100 -0.041 0.000 1.014 311 T CB 1.150 69.999 68.868 -0.031 0.000 1.293 311 T HN -0.047 nan 8.240 nan 0.000 0.554 312 K N 0.658 121.029 120.400 -0.048 0.000 2.574 312 K HA 0.036 4.356 4.320 -0.000 0.000 0.193 312 K C 0.341 176.910 176.600 -0.051 0.000 1.035 312 K CA 0.448 56.702 56.287 -0.055 0.000 0.982 312 K CB -0.192 32.279 32.500 -0.049 0.000 0.795 312 K HN 0.549 nan 8.250 nan 0.000 0.491 313 D N -1.029 119.345 120.400 -0.043 0.000 2.440 313 D HA 0.223 4.863 4.640 -0.000 0.000 0.258 313 D C 0.349 176.629 176.300 -0.034 0.000 1.092 313 D CA -0.556 53.423 54.000 -0.035 0.000 1.016 313 D CB 0.756 41.540 40.800 -0.027 0.000 1.141 313 D HN 0.009 nan 8.370 nan 0.000 0.552 314 G N 1.008 109.793 108.800 -0.025 0.000 2.089 314 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.250 314 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.250 314 G C -0.003 174.886 174.900 -0.018 0.000 0.772 314 G CA 1.063 46.153 45.100 -0.018 0.000 1.141 314 G HN 0.798 nan 8.290 nan 0.000 0.356 315 R N 1.083 121.571 120.500 -0.020 0.000 2.532 315 R HA 0.744 5.084 4.340 -0.000 0.000 0.295 315 R C -2.429 173.882 176.300 0.020 0.000 0.968 315 R CA -1.991 54.100 56.100 -0.015 0.000 0.916 315 R CB 1.120 31.391 30.300 -0.047 0.000 1.124 315 R HN 0.098 nan 8.270 nan 0.000 0.463 316 P HA 0.135 nan 4.420 nan 0.000 0.272 316 P C -0.917 176.498 177.300 0.191 0.000 1.230 316 P CA -0.495 62.657 63.100 0.087 0.000 0.788 316 P CB 0.862 32.609 31.700 0.078 0.000 0.949 317 V N 0.000 120.002 119.914 0.146 0.000 2.409 317 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 317 V CA 0.000 62.431 62.300 0.219 0.000 1.235 317 V CB 0.000 31.908 31.823 0.142 0.000 1.184 317 V HN 0.000 nan 8.190 nan 0.000 0.556