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 3lj8_1_A DATA FIRST_RESID 202 DATA SEQUENCE SFPVQILPNL YLGSARDSAN LESLAKLGIR YILNVTPNLP NFFEKNGDFH DATA SEQUENCE YKQIPISDHW SQNLSRFFPE AIEFIDEALS QNCGVLVHCL AGVSRSVTVT DATA SEQUENCE VAYLMQKLHL SLNDAYDLVK RKKSNISPNF NFMGQLLDFE RSLRLE 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 202 S HA 0.000 nan 4.470 nan 0.000 0.327 202 S C 0.000 174.478 174.600 -0.203 0.000 1.055 202 S CA 0.000 58.218 58.200 0.030 0.000 1.107 202 S CB 0.000 63.215 63.200 0.025 0.000 0.593 203 F N 0.773 120.725 119.950 0.002 0.000 2.640 203 F HA 0.795 5.322 4.527 0.000 0.000 0.324 203 F C -2.346 173.451 175.800 -0.006 0.000 1.077 203 F CA -2.114 55.878 58.000 -0.014 0.000 0.965 203 F CB 1.189 40.179 39.000 -0.018 0.000 1.351 203 F HN 0.417 nan 8.300 nan 0.000 0.487 204 P HA 0.162 nan 4.420 nan 0.000 0.268 204 P C -0.800 176.630 177.300 0.217 0.000 1.204 204 P CA -0.019 63.150 63.100 0.114 0.000 0.768 204 P CB 0.973 32.687 31.700 0.024 0.000 0.842 205 V N 0.823 120.850 119.914 0.189 0.000 2.644 205 V HA 0.354 4.474 4.120 0.000 0.000 0.295 205 V C 0.235 176.423 176.094 0.157 0.000 1.053 205 V CA -0.852 61.546 62.300 0.163 0.000 0.987 205 V CB 0.866 32.730 31.823 0.069 0.000 1.006 205 V HN 0.568 nan 8.190 nan 0.000 0.472 206 Q N 1.594 121.403 119.800 0.014 0.000 2.322 206 Q HA 0.396 4.737 4.340 0.000 0.000 0.256 206 Q C 0.020 175.880 176.000 -0.232 0.000 0.960 206 Q CA -0.600 54.987 55.803 -0.360 0.000 0.934 206 Q CB 1.455 29.943 28.738 -0.416 0.000 1.200 206 Q HN 0.805 nan 8.270 nan 0.000 0.435 207 I N 3.922 124.345 120.570 -0.245 0.000 2.339 207 I HA 0.038 4.208 4.170 0.000 0.000 0.245 207 I C 0.322 176.344 176.117 -0.158 0.000 1.096 207 I CA 1.052 62.259 61.300 -0.155 0.000 1.408 207 I CB 0.224 38.150 38.000 -0.123 0.000 1.092 207 I HN 0.583 nan 8.210 nan 0.000 0.423 208 L N -1.277 119.818 121.223 -0.213 0.000 2.479 208 L HA 0.388 4.729 4.340 0.000 0.000 0.255 208 L C -2.530 174.197 176.870 -0.238 0.000 1.026 208 L CA -2.016 52.721 54.840 -0.172 0.000 0.842 208 L CB 1.840 43.834 42.059 -0.109 0.000 1.444 208 L HN -0.320 nan 8.230 nan 0.000 0.409 209 P HA 0.067 nan 4.420 nan 0.000 0.260 209 P C -0.196 177.005 177.300 -0.165 0.000 1.185 209 P CA 0.918 63.924 63.100 -0.156 0.000 0.763 209 P CB 0.139 31.785 31.700 -0.090 0.000 0.776 210 N N -0.615 117.978 118.700 -0.178 0.000 2.967 210 N HA -0.223 4.517 4.740 0.000 0.000 0.212 210 N C -0.306 175.125 175.510 -0.132 0.000 0.884 210 N CA 0.135 53.138 53.050 -0.078 0.000 1.030 210 N CB -1.072 37.370 38.487 -0.075 0.000 1.018 210 N HN 0.250 nan 8.380 nan 0.000 0.596 211 L N 1.848 122.880 121.223 -0.318 0.000 2.265 211 L HA 0.475 4.815 4.340 0.000 0.000 0.289 211 L C -1.131 175.505 176.870 -0.389 0.000 1.033 211 L CA -0.471 54.210 54.840 -0.265 0.000 0.814 211 L CB 0.326 42.251 42.059 -0.223 0.000 1.203 211 L HN -0.001 nan 8.230 nan 0.000 0.423 212 Y N 4.782 125.042 120.300 -0.068 0.000 2.485 212 Y HA 0.655 5.205 4.550 0.000 0.000 0.345 212 Y C -0.665 175.210 175.900 -0.041 0.000 0.998 212 Y CA -0.920 57.154 58.100 -0.044 0.000 1.059 212 Y CB 2.025 40.469 38.460 -0.027 0.000 1.234 212 Y HN 0.451 nan 8.280 nan 0.000 0.461 213 L N 2.219 123.519 121.223 0.129 0.000 2.356 213 L HA 0.885 5.225 4.340 0.000 0.000 0.277 213 L C -0.305 176.607 176.870 0.070 0.000 0.996 213 L CA -0.316 54.563 54.840 0.066 0.000 0.822 213 L CB 1.373 43.440 42.059 0.012 0.000 1.256 213 L HN 0.701 nan 8.230 nan 0.000 0.413 214 G N 2.039 110.877 108.800 0.064 0.000 2.448 214 G HA2 0.587 4.547 3.960 0.000 0.000 0.324 214 G HA3 0.587 4.547 3.960 0.000 0.000 0.324 214 G C -1.286 173.738 174.900 0.207 0.000 1.203 214 G CA -0.382 44.739 45.100 0.034 0.000 0.954 214 G HN 0.684 nan 8.290 nan 0.000 0.480 215 S N -0.151 115.646 115.700 0.163 0.000 2.745 215 S HA 0.590 5.060 4.470 0.000 0.000 0.292 215 S C 1.785 176.521 174.600 0.227 0.000 1.133 215 S CA 0.296 58.591 58.200 0.158 0.000 0.998 215 S CB 1.352 64.600 63.200 0.079 0.000 1.087 215 S HN 1.211 nan 8.310 nan 0.000 0.551 216 A N 1.975 124.856 122.820 0.101 0.000 1.948 216 A HA -0.098 4.222 4.320 0.000 0.000 0.220 216 A C 2.045 179.679 177.584 0.083 0.000 1.177 216 A CA 1.536 53.604 52.037 0.051 0.000 0.636 216 A CB -0.594 18.405 19.000 -0.002 0.000 0.815 216 A HN 0.865 nan 8.150 nan 0.000 0.449 217 R N -0.156 120.379 120.500 0.058 0.000 2.275 217 R HA 0.040 4.380 4.340 0.000 0.000 0.199 217 R C -0.566 175.727 176.300 -0.012 0.000 0.989 217 R CA 0.274 56.387 56.100 0.021 0.000 1.016 217 R CB -0.149 30.156 30.300 0.008 0.000 0.918 217 R HN 0.487 nan 8.270 nan 0.000 0.473 218 D N 0.399 120.805 120.400 0.009 0.000 2.399 218 D HA 0.009 4.649 4.640 0.000 0.000 0.241 218 D C -0.272 175.927 176.300 -0.168 0.000 1.133 218 D CA 0.447 54.389 54.000 -0.097 0.000 0.890 218 D CB 0.859 41.614 40.800 -0.076 0.000 1.201 218 D HN -0.157 nan 8.370 nan 0.000 0.432 219 S N 1.295 116.774 115.700 -0.368 0.000 3.024 219 S HA 0.244 4.714 4.470 0.000 0.000 0.316 219 S C 0.539 175.010 174.600 -0.216 0.000 1.197 219 S CA -0.589 57.389 58.200 -0.371 0.000 1.097 219 S CB -0.030 62.719 63.200 -0.751 0.000 1.471 219 S HN 0.512 nan 8.310 nan 0.000 0.543 220 A N 3.326 126.072 122.820 -0.123 0.000 2.810 220 A HA 0.088 4.408 4.320 0.000 0.000 0.247 220 A C 0.749 178.325 177.584 -0.013 0.000 1.576 220 A CA -0.442 51.541 52.037 -0.089 0.000 1.294 220 A CB -0.500 18.488 19.000 -0.020 0.000 0.976 220 A HN 0.650 nan 8.150 nan 0.000 0.631 221 N N 1.143 119.835 118.700 -0.014 0.000 2.405 221 N HA 0.121 4.861 4.740 0.000 0.000 0.260 221 N C 0.982 176.522 175.510 0.050 0.000 1.152 221 N CA -0.122 52.939 53.050 0.019 0.000 0.948 221 N CB 0.498 39.002 38.487 0.030 0.000 1.111 221 N HN 0.477 nan 8.380 nan 0.000 0.485 222 L N 2.335 123.587 121.223 0.048 0.000 2.270 222 L HA -0.198 4.142 4.340 0.000 0.000 0.217 222 L C 1.710 178.636 176.870 0.095 0.000 1.107 222 L CA 1.032 55.920 54.840 0.080 0.000 0.772 222 L CB -0.153 41.893 42.059 -0.022 0.000 0.902 222 L HN 0.471 nan 8.230 nan 0.000 0.439 223 E N -0.487 119.746 120.200 0.055 0.000 2.122 223 E HA -0.042 4.308 4.350 0.000 0.000 0.190 223 E C 2.426 179.073 176.600 0.079 0.000 0.977 223 E CA 0.908 57.344 56.400 0.059 0.000 0.820 223 E CB -0.142 29.578 29.700 0.032 0.000 0.770 223 E HN 0.365 nan 8.360 nan 0.000 0.462 224 S N 1.602 117.353 115.700 0.084 0.000 2.355 224 S HA -0.056 4.414 4.470 0.000 0.000 0.222 224 S C 2.180 176.809 174.600 0.048 0.000 1.031 224 S CA 0.785 59.040 58.200 0.091 0.000 0.993 224 S CB -0.325 62.980 63.200 0.176 0.000 0.859 224 S HN 0.170 nan 8.310 nan 0.000 0.453 225 L N 1.415 122.674 121.223 0.060 0.000 2.012 225 L HA -0.182 4.158 4.340 0.000 0.000 0.210 225 L C 2.886 179.785 176.870 0.049 0.000 1.073 225 L CA 1.400 56.256 54.840 0.026 0.000 0.748 225 L CB -0.991 41.132 42.059 0.108 0.000 0.891 225 L HN 0.338 nan 8.230 nan 0.000 0.431 226 A N 0.353 123.283 122.820 0.185 0.000 1.902 226 A HA -0.215 4.105 4.320 0.000 0.000 0.217 226 A C 2.355 179.987 177.584 0.079 0.000 1.181 226 A CA 1.762 53.931 52.037 0.220 0.000 0.623 226 A CB -0.380 18.843 19.000 0.371 0.000 0.818 226 A HN 0.344 nan 8.150 nan 0.000 0.443 227 K N -0.327 120.105 120.400 0.054 0.000 2.032 227 K HA -0.060 4.260 4.320 0.000 0.000 0.209 227 K C 1.604 178.197 176.600 -0.012 0.000 1.048 227 K CA 1.443 57.741 56.287 0.018 0.000 0.927 227 K CB -0.438 32.066 32.500 0.007 0.000 0.712 227 K HN 0.440 nan 8.250 nan 0.000 0.441 228 L N 0.499 121.692 121.223 -0.050 0.000 2.633 228 L HA -0.035 4.305 4.340 0.000 0.000 0.235 228 L C 0.646 177.481 176.870 -0.058 0.000 1.163 228 L CA 0.431 55.218 54.840 -0.089 0.000 0.859 228 L CB -0.710 41.198 42.059 -0.252 0.000 0.973 228 L HN 0.507 nan 8.230 nan 0.000 0.451 229 G N 1.466 110.240 108.800 -0.044 0.000 2.353 229 G HA2 -0.276 3.684 3.960 0.000 0.000 0.294 229 G HA3 -0.276 3.684 3.960 0.000 0.000 0.294 229 G C -0.249 174.612 174.900 -0.065 0.000 1.077 229 G CA -0.194 44.882 45.100 -0.039 0.000 1.098 229 G HN 0.317 nan 8.290 nan 0.000 0.511 230 I N 0.076 120.566 120.570 -0.133 0.000 2.382 230 I HA 0.429 4.599 4.170 0.000 0.000 0.286 230 I C 1.027 176.927 176.117 -0.362 0.000 1.002 230 I CA -1.163 60.048 61.300 -0.148 0.000 1.135 230 I CB 1.492 39.406 38.000 -0.144 0.000 1.288 230 I HN 0.056 nan 8.210 nan 0.000 0.448 231 R N 4.187 124.510 120.500 -0.296 0.000 2.404 231 R HA 0.244 4.584 4.340 0.000 0.000 0.237 231 R C -0.778 175.325 176.300 -0.328 0.000 0.907 231 R CA 0.149 55.901 56.100 -0.579 0.000 1.063 231 R CB 0.213 30.335 30.300 -0.297 0.000 1.134 231 R HN 0.408 nan 8.270 nan 0.000 0.529 232 Y N -0.029 120.187 120.300 -0.140 0.000 2.468 232 Y HA 0.569 5.119 4.550 0.000 0.000 0.342 232 Y C 0.131 176.134 175.900 0.171 0.000 1.021 232 Y CA -0.896 57.218 58.100 0.022 0.000 1.079 232 Y CB 1.965 40.276 38.460 -0.248 0.000 1.226 232 Y HN -0.255 nan 8.280 nan 0.000 0.460 233 I N 4.114 124.984 120.570 0.500 0.000 2.548 233 I HA 0.240 4.410 4.170 0.000 0.000 0.287 233 I C -1.683 174.548 176.117 0.191 0.000 1.103 233 I CA -0.742 60.771 61.300 0.355 0.000 1.049 233 I CB 2.112 40.334 38.000 0.369 0.000 1.232 233 I HN 0.286 nan 8.210 nan 0.000 0.429 234 L N 7.103 128.395 121.223 0.116 0.000 2.316 234 L HA 0.516 4.856 4.340 0.000 0.000 0.280 234 L C -0.718 176.088 176.870 -0.106 0.000 1.006 234 L CA -0.119 54.613 54.840 -0.180 0.000 0.836 234 L CB 0.903 42.910 42.059 -0.087 0.000 1.221 234 L HN 0.428 nan 8.230 nan 0.000 0.418 235 N N 4.211 122.788 118.700 -0.205 0.000 2.420 235 N HA 0.292 5.032 4.740 0.000 0.000 0.249 235 N C -1.026 174.418 175.510 -0.110 0.000 1.033 235 N CA -0.156 52.851 53.050 -0.071 0.000 0.944 235 N CB 1.900 40.399 38.487 0.021 0.000 1.113 235 N HN 0.326 nan 8.380 nan 0.000 0.502 236 V N 2.754 122.617 119.914 -0.085 0.000 2.383 236 V HA 0.467 4.587 4.120 0.000 0.000 0.275 236 V C 0.165 176.200 176.094 -0.097 0.000 1.036 236 V CA -0.104 62.137 62.300 -0.098 0.000 0.889 236 V CB 1.327 33.102 31.823 -0.081 0.000 0.985 236 V HN 0.587 nan 8.190 nan 0.000 0.459 237 T N 7.189 121.681 114.554 -0.102 0.000 3.193 237 T HA 0.328 4.678 4.350 0.000 0.000 0.332 237 T C -2.045 172.601 174.700 -0.089 0.000 1.208 237 T CA -0.675 61.374 62.100 -0.086 0.000 1.080 237 T CB 2.382 71.202 68.868 -0.079 0.000 1.180 237 T HN 0.372 nan 8.240 nan 0.000 0.469 238 P HA -0.256 nan 4.420 nan 0.000 0.225 238 P C 0.189 177.426 177.300 -0.104 0.000 0.810 238 P CA 1.846 64.900 63.100 -0.076 0.000 1.060 238 P CB -0.129 31.539 31.700 -0.052 0.000 0.728 239 N N -0.669 117.981 118.700 -0.082 0.000 2.765 239 N HA 0.276 5.016 4.740 0.000 0.000 0.277 239 N C -0.635 174.837 175.510 -0.063 0.000 1.750 239 N CA -0.204 52.800 53.050 -0.077 0.000 0.827 239 N CB 0.053 38.511 38.487 -0.047 0.000 1.200 239 N HN 0.186 nan 8.380 nan 0.000 0.494 240 L N 0.288 121.463 121.223 -0.080 0.000 2.334 240 L HA 0.595 4.935 4.340 0.000 0.000 0.272 240 L C -2.141 174.695 176.870 -0.057 0.000 1.020 240 L CA -2.105 52.701 54.840 -0.056 0.000 0.812 240 L CB 1.524 43.558 42.059 -0.041 0.000 1.264 240 L HN -0.012 nan 8.230 nan 0.000 0.439 241 P HA 0.037 nan 4.420 nan 0.000 0.271 241 P C -1.233 176.089 177.300 0.036 0.000 1.216 241 P CA -0.384 62.715 63.100 -0.003 0.000 0.771 241 P CB 0.218 31.913 31.700 -0.009 0.000 0.864 242 N N 3.909 122.636 118.700 0.044 0.000 2.468 242 N HA 0.208 4.948 4.740 0.000 0.000 0.265 242 N C -0.564 175.064 175.510 0.196 0.000 1.199 242 N CA 0.256 53.365 53.050 0.098 0.000 0.928 242 N CB 0.141 38.752 38.487 0.206 0.000 1.059 242 N HN 0.360 nan 8.380 nan 0.000 0.467 243 F N 1.751 121.708 119.950 0.012 0.000 2.678 243 F HA 0.681 5.208 4.527 0.000 0.000 0.308 243 F C -2.154 173.680 175.800 0.057 0.000 1.118 243 F CA -1.348 56.594 58.000 -0.096 0.000 0.959 243 F CB 1.271 40.246 39.000 -0.040 0.000 1.305 243 F HN 0.418 nan 8.300 nan 0.000 0.443 244 F N 1.790 121.072 119.950 -1.113 0.000 2.654 244 F HA 0.780 5.307 4.527 0.000 0.000 0.308 244 F C -1.443 173.851 175.800 -0.843 0.000 1.108 244 F CA -0.807 56.699 58.000 -0.825 0.000 0.957 244 F CB 1.706 40.521 39.000 -0.307 0.000 1.309 244 F HN 0.751 nan 8.300 nan 0.000 0.446 245 E N 0.883 121.010 120.200 -0.121 0.000 2.401 245 E HA 0.373 4.723 4.350 0.000 0.000 0.280 245 E C -2.273 174.379 176.600 0.088 0.000 1.039 245 E CA -1.217 55.180 56.400 -0.005 0.000 0.814 245 E CB 2.555 32.257 29.700 0.004 0.000 1.275 245 E HN 0.816 nan 8.360 nan 0.000 0.448 246 K N 1.928 122.344 120.400 0.027 0.000 2.274 246 K HA 0.339 4.659 4.320 0.000 0.000 0.262 246 K C -0.793 175.766 176.600 -0.068 0.000 0.961 246 K CA -0.643 55.578 56.287 -0.110 0.000 0.833 246 K CB 0.998 33.391 32.500 -0.178 0.000 1.102 246 K HN 0.495 nan 8.250 nan 0.000 0.436 247 N N 3.491 122.153 118.700 -0.063 0.000 2.920 247 N HA 0.114 4.854 4.740 0.000 0.000 0.310 247 N C 0.428 175.918 175.510 -0.035 0.000 1.384 247 N CA 0.615 53.642 53.050 -0.038 0.000 1.083 247 N CB 1.009 39.468 38.487 -0.045 0.000 1.389 247 N HN 1.034 nan 8.380 nan 0.000 0.521 248 G N 1.584 110.349 108.800 -0.059 0.000 3.377 248 G HA2 -0.366 3.594 3.960 0.000 0.000 0.304 248 G HA3 -0.366 3.594 3.960 0.000 0.000 0.304 248 G C 0.713 175.593 174.900 -0.032 0.000 1.366 248 G CA 0.461 45.543 45.100 -0.030 0.000 1.020 248 G HN 0.367 nan 8.290 nan 0.000 0.621 249 D N 0.786 121.240 120.400 0.090 0.000 2.085 249 D HA 0.106 4.746 4.640 0.000 0.000 0.199 249 D C 1.243 177.580 176.300 0.063 0.000 0.981 249 D CA 0.814 54.894 54.000 0.134 0.000 0.834 249 D CB -0.215 40.751 40.800 0.277 0.000 0.992 249 D HN 0.199 nan 8.370 nan 0.000 0.457 250 F N 1.116 120.984 119.950 -0.137 0.000 2.563 250 F HA 0.118 4.645 4.527 0.000 0.000 0.363 250 F C 0.804 176.419 175.800 -0.308 0.000 1.123 250 F CA 0.264 58.185 58.000 -0.132 0.000 1.307 250 F CB 0.134 39.111 39.000 -0.039 0.000 1.115 250 F HN -0.069 nan 8.300 nan 0.000 0.592 251 H N 1.287 120.263 119.070 -0.156 0.000 2.524 251 H HA 0.448 5.004 4.556 0.000 0.000 0.353 251 H C -1.415 174.051 175.328 0.229 0.000 1.136 251 H CA -0.793 55.188 56.048 -0.111 0.000 1.193 251 H CB 1.517 30.903 29.762 -0.627 0.000 1.558 251 H HN 0.559 nan 8.280 nan 0.000 0.515 252 Y N 1.566 122.015 120.300 0.248 0.000 2.457 252 Y HA 0.479 5.029 4.550 0.000 0.000 0.343 252 Y C -1.316 174.606 175.900 0.036 0.000 0.994 252 Y CA -0.835 57.375 58.100 0.183 0.000 1.031 252 Y CB 1.446 39.983 38.460 0.129 0.000 1.246 252 Y HN 0.619 nan 8.280 nan 0.000 0.449 253 K N 4.318 124.128 120.400 -0.983 0.000 2.523 253 K HA 0.465 4.785 4.320 0.000 0.000 0.257 253 K C -1.936 174.169 176.600 -0.825 0.000 0.932 253 K CA -0.662 55.152 56.287 -0.789 0.000 0.812 253 K CB 1.878 33.819 32.500 -0.931 0.000 1.326 253 K HN 0.810 nan 8.250 nan 0.000 0.433 254 Q N 3.380 122.961 119.800 -0.366 0.000 2.321 254 Q HA 0.476 4.816 4.340 0.000 0.000 0.270 254 Q C -1.052 174.857 176.000 -0.153 0.000 1.032 254 Q CA -1.050 54.635 55.803 -0.198 0.000 0.784 254 Q CB 1.808 30.577 28.738 0.052 0.000 1.264 254 Q HN 0.531 nan 8.270 nan 0.000 0.448 255 I N -1.130 119.306 120.570 -0.223 0.000 2.582 255 I HA 0.641 4.811 4.170 0.000 0.000 0.292 255 I C -2.881 172.945 176.117 -0.485 0.000 1.066 255 I CA -2.956 58.113 61.300 -0.385 0.000 1.053 255 I CB 1.329 39.225 38.000 -0.173 0.000 1.241 255 I HN 0.284 nan 8.210 nan 0.000 0.421 256 P HA 0.520 nan 4.420 nan 0.000 0.277 256 P C -0.721 176.362 177.300 -0.362 0.000 1.240 256 P CA -0.135 62.662 63.100 -0.504 0.000 0.798 256 P CB 0.871 32.281 31.700 -0.485 0.000 0.979 257 I N 1.005 121.477 120.570 -0.163 0.000 2.649 257 I HA 0.091 4.261 4.170 0.000 0.000 0.275 257 I C 0.154 176.269 176.117 -0.002 0.000 1.153 257 I CA -0.589 60.688 61.300 -0.038 0.000 1.069 257 I CB 1.100 39.110 38.000 0.016 0.000 1.227 257 I HN 0.292 nan 8.210 nan 0.000 0.505 258 S N 3.946 119.611 115.700 -0.058 0.000 2.544 258 S HA 0.002 4.472 4.470 0.000 0.000 0.290 258 S C 0.744 175.284 174.600 -0.101 0.000 1.276 258 S CA -0.243 57.851 58.200 -0.177 0.000 1.075 258 S CB 0.295 63.372 63.200 -0.206 0.000 0.849 258 S HN 0.646 nan 8.310 nan 0.000 0.494 259 D N 3.158 123.451 120.400 -0.179 0.000 2.881 259 D HA 0.080 4.720 4.640 0.000 0.000 0.240 259 D C 0.006 176.140 176.300 -0.277 0.000 1.249 259 D CA -0.279 53.588 54.000 -0.222 0.000 0.839 259 D CB -0.481 40.254 40.800 -0.108 0.000 1.042 259 D HN 0.738 nan 8.370 nan 0.000 0.475 260 H N -0.866 118.096 119.070 -0.180 0.000 2.495 260 H HA 0.068 4.624 4.556 0.000 0.000 0.350 260 H C 0.528 175.709 175.328 -0.245 0.000 1.202 260 H CA -1.103 54.886 56.048 -0.097 0.000 1.322 260 H CB 1.564 31.342 29.762 0.026 0.000 1.544 260 H HN 0.125 nan 8.280 nan 0.000 0.565 261 W N 1.673 123.010 121.300 0.062 0.000 2.436 261 W HA -0.170 4.490 4.660 0.000 0.000 0.261 261 W C 0.830 177.364 176.519 0.025 0.000 1.222 261 W CA 1.219 58.570 57.345 0.010 0.000 1.191 261 W CB -0.162 29.294 29.460 -0.006 0.000 1.132 261 W HN 0.565 nan 8.180 nan 0.000 0.596 262 S N 0.495 116.245 115.700 0.084 0.000 2.537 262 S HA -0.180 4.290 4.470 0.000 0.000 0.280 262 S C 0.776 175.389 174.600 0.022 0.000 1.335 262 S CA 0.353 58.592 58.200 0.064 0.000 1.025 262 S CB 0.655 63.884 63.200 0.048 0.000 0.836 262 S HN 0.385 nan 8.310 nan 0.000 0.523 263 Q N 0.201 120.033 119.800 0.053 0.000 2.319 263 Q HA 0.159 4.499 4.340 0.000 0.000 0.202 263 Q C 0.190 176.225 176.000 0.058 0.000 0.896 263 Q CA -0.356 55.484 55.803 0.062 0.000 0.942 263 Q CB -0.020 28.767 28.738 0.081 0.000 1.083 263 Q HN 0.661 nan 8.270 nan 0.000 0.510 264 N N 1.487 120.205 118.700 0.030 0.000 2.458 264 N HA 0.021 4.761 4.740 0.000 0.000 0.258 264 N C 0.007 175.470 175.510 -0.079 0.000 1.219 264 N CA 0.376 53.423 53.050 -0.005 0.000 0.902 264 N CB 0.632 39.117 38.487 -0.005 0.000 1.076 264 N HN 0.113 nan 8.380 nan 0.000 0.455 265 L N 1.144 122.275 121.223 -0.154 0.000 2.739 265 L HA 0.178 4.518 4.340 0.000 0.000 0.175 265 L C 1.245 177.784 176.870 -0.551 0.000 1.140 265 L CA -0.267 54.247 54.840 -0.544 0.000 1.033 265 L CB 0.004 41.871 42.059 -0.320 0.000 1.834 265 L HN 0.539 nan 8.230 nan 0.000 0.498 266 S N -1.085 114.170 115.700 -0.741 0.000 2.902 266 S HA 0.200 4.670 4.470 0.000 0.000 0.250 266 S C 0.781 175.330 174.600 -0.084 0.000 1.046 266 S CA -0.583 57.471 58.200 -0.244 0.000 1.069 266 S CB 0.618 63.747 63.200 -0.118 0.000 0.967 266 S HN 0.664 nan 8.310 nan 0.000 0.530 267 R N 0.345 120.726 120.500 -0.198 0.000 4.027 267 R HA -0.262 4.078 4.340 0.000 0.000 0.410 267 R C -0.279 175.849 176.300 -0.287 0.000 1.103 267 R CA 1.787 57.754 56.100 -0.222 0.000 1.481 267 R CB -2.148 27.982 30.300 -0.283 0.000 2.065 267 R HN 0.556 nan 8.270 nan 0.000 0.559 268 F N -0.668 119.242 119.950 -0.067 0.000 2.743 268 F HA 0.216 4.743 4.527 0.000 0.000 0.297 268 F C 2.232 178.114 175.800 0.138 0.000 1.131 268 F CA 0.513 58.523 58.000 0.018 0.000 1.426 268 F CB -0.223 38.779 39.000 0.002 0.000 1.116 268 F HN -0.034 nan 8.300 nan 0.000 0.583 269 F N 1.055 121.050 119.950 0.075 0.000 2.095 269 F HA -0.202 4.325 4.527 0.000 0.000 0.298 269 F C -0.204 175.602 175.800 0.009 0.000 1.104 269 F CA 0.875 58.860 58.000 -0.024 0.000 1.232 269 F CB -1.757 37.148 39.000 -0.158 0.000 0.987 269 F HN -0.009 nan 8.300 nan 0.000 0.475 270 P HA -0.181 nan 4.420 nan 0.000 0.215 270 P C 0.966 178.342 177.300 0.126 0.000 1.157 270 P CA 1.736 64.926 63.100 0.151 0.000 0.868 270 P CB -0.101 31.655 31.700 0.092 0.000 0.788 271 E N -0.462 119.803 120.200 0.108 0.000 2.072 271 E HA -0.134 4.216 4.350 0.000 0.000 0.191 271 E C 2.122 178.816 176.600 0.156 0.000 0.985 271 E CA 1.147 57.613 56.400 0.110 0.000 0.801 271 E CB -0.620 29.143 29.700 0.106 0.000 0.750 271 E HN 0.137 nan 8.360 nan 0.000 0.452 272 A N 1.292 124.217 122.820 0.174 0.000 1.908 272 A HA -0.192 4.128 4.320 0.000 0.000 0.218 272 A C 2.196 179.879 177.584 0.165 0.000 1.181 272 A CA 1.231 53.356 52.037 0.147 0.000 0.627 272 A CB -0.601 18.477 19.000 0.129 0.000 0.818 272 A HN 0.137 nan 8.150 nan 0.000 0.445 273 I N -0.535 120.139 120.570 0.174 0.000 2.252 273 I HA -0.240 3.930 4.170 0.000 0.000 0.245 273 I C 2.487 178.725 176.117 0.202 0.000 1.102 273 I CA 1.503 62.953 61.300 0.249 0.000 1.385 273 I CB -0.392 37.753 38.000 0.242 0.000 1.064 273 I HN 0.415 nan 8.210 nan 0.000 0.414 274 E N 0.330 120.619 120.200 0.148 0.000 2.085 274 E HA -0.271 4.079 4.350 0.000 0.000 0.194 274 E C 2.072 178.708 176.600 0.060 0.000 0.994 274 E CA 1.556 58.011 56.400 0.091 0.000 0.801 274 E CB -0.228 29.516 29.700 0.073 0.000 0.743 274 E HN 0.415 nan 8.360 nan 0.000 0.453 275 F N 1.224 121.143 119.950 -0.051 0.000 2.102 275 F HA -0.160 4.367 4.527 0.000 0.000 0.298 275 F C 2.010 177.693 175.800 -0.195 0.000 1.105 275 F CA 1.329 59.273 58.000 -0.093 0.000 1.239 275 F CB -0.046 38.927 39.000 -0.045 0.000 0.991 275 F HN -0.094 nan 8.300 nan 0.000 0.474 276 I N -0.014 120.516 120.570 -0.067 0.000 2.252 276 I HA -0.271 3.900 4.170 0.000 0.000 0.245 276 I C 2.071 177.939 176.117 -0.415 0.000 1.102 276 I CA 1.721 62.812 61.300 -0.348 0.000 1.385 276 I CB -0.558 37.107 38.000 -0.559 0.000 1.064 276 I HN 0.125 nan 8.210 nan 0.000 0.414 277 D N 0.865 121.173 120.400 -0.153 0.000 2.097 277 D HA -0.260 4.380 4.640 0.000 0.000 0.195 277 D C 2.137 178.309 176.300 -0.213 0.000 0.989 277 D CA 1.274 55.256 54.000 -0.029 0.000 0.827 277 D CB -0.035 40.833 40.800 0.113 0.000 0.966 277 D HN 0.254 nan 8.370 nan 0.000 0.456 278 E N -0.636 119.388 120.200 -0.293 0.000 2.209 278 E HA -0.222 4.128 4.350 0.000 0.000 0.196 278 E C 1.706 177.924 176.600 -0.636 0.000 0.993 278 E CA 0.964 57.137 56.400 -0.379 0.000 0.819 278 E CB -0.041 29.446 29.700 -0.354 0.000 0.745 278 E HN 0.326 nan 8.360 nan 0.000 0.477 279 A N 0.981 123.246 122.820 -0.926 0.000 1.835 279 A HA -0.056 4.264 4.320 0.000 0.000 0.213 279 A C 2.163 179.412 177.584 -0.558 0.000 1.210 279 A CA 0.685 52.019 52.037 -1.173 0.000 0.605 279 A CB -0.764 17.424 19.000 -1.354 0.000 0.860 279 A HN 0.267 nan 8.150 nan 0.000 0.447 280 L N 1.059 122.037 121.223 -0.409 0.000 2.089 280 L HA -0.270 4.070 4.340 0.000 0.000 0.213 280 L C 2.997 179.763 176.870 -0.173 0.000 1.079 280 L CA 1.870 56.569 54.840 -0.234 0.000 0.758 280 L CB -0.740 41.221 42.059 -0.164 0.000 0.891 280 L HN 0.677 nan 8.230 nan 0.000 0.433 281 S N -0.706 114.885 115.700 -0.181 0.000 2.382 281 S HA -0.200 4.270 4.470 0.000 0.000 0.228 281 S C 1.685 176.210 174.600 -0.125 0.000 1.027 281 S CA 0.704 58.827 58.200 -0.128 0.000 0.991 281 S CB -0.325 62.803 63.200 -0.120 0.000 0.823 281 S HN 0.486 nan 8.310 nan 0.000 0.469 282 Q N 1.450 121.147 119.800 -0.170 0.000 2.466 282 Q HA 0.132 4.472 4.340 0.000 0.000 0.210 282 Q C 0.082 176.025 176.000 -0.094 0.000 0.961 282 Q CA 0.240 55.970 55.803 -0.123 0.000 0.953 282 Q CB -0.750 27.908 28.738 -0.134 0.000 1.011 282 Q HN 0.734 nan 8.270 nan 0.000 0.516 283 N N 0.621 119.259 118.700 -0.103 0.000 2.714 283 N HA -0.186 4.554 4.740 0.000 0.000 0.253 283 N C -1.356 174.117 175.510 -0.062 0.000 1.024 283 N CA 0.779 53.784 53.050 -0.075 0.000 0.726 283 N CB -1.373 37.085 38.487 -0.049 0.000 0.908 283 N HN 0.514 nan 8.380 nan 0.000 0.542 284 C N -1.769 117.479 119.300 -0.087 0.000 2.888 284 C HA 0.915 5.375 4.460 0.000 0.000 0.308 284 C C 1.251 176.213 174.990 -0.046 0.000 1.213 284 C CA -0.772 58.219 59.018 -0.046 0.000 1.461 284 C CB 1.267 29.002 27.740 -0.008 0.000 1.934 284 C HN 0.594 nan 8.230 nan 0.000 0.474 285 G N 1.080 109.890 108.800 0.016 0.000 2.368 285 G HA2 0.460 4.421 3.960 0.000 0.000 0.233 285 G HA3 0.460 4.421 3.960 0.000 0.000 0.233 285 G C -0.506 174.432 174.900 0.063 0.000 1.267 285 G CA 0.117 45.269 45.100 0.088 0.000 0.873 285 G HN 1.376 nan 8.290 nan 0.000 0.539 286 V N 2.945 122.922 119.914 0.105 0.000 2.638 286 V HA 0.494 4.614 4.120 0.000 0.000 0.306 286 V C -0.447 175.740 176.094 0.154 0.000 1.052 286 V CA -0.922 61.419 62.300 0.070 0.000 0.885 286 V CB 1.612 33.378 31.823 -0.096 0.000 0.999 286 V HN 0.726 nan 8.190 nan 0.000 0.424 287 L N 5.641 126.956 121.223 0.153 0.000 2.319 287 L HA 0.697 5.037 4.340 0.000 0.000 0.281 287 L C -0.567 176.381 176.870 0.130 0.000 1.005 287 L CA -0.102 54.818 54.840 0.133 0.000 0.828 287 L CB 1.743 43.843 42.059 0.068 0.000 1.227 287 L HN 0.485 nan 8.230 nan 0.000 0.415 288 V N 5.582 125.552 119.914 0.095 0.000 2.348 288 V HA 0.314 4.434 4.120 0.000 0.000 0.270 288 V C -0.126 176.044 176.094 0.127 0.000 1.037 288 V CA -0.377 61.968 62.300 0.074 0.000 0.872 288 V CB 0.453 32.280 31.823 0.007 0.000 1.002 288 V HN 0.769 nan 8.190 nan 0.000 0.464 289 H N 3.634 122.711 119.070 0.012 0.000 2.469 289 H HA 0.445 5.001 4.556 0.000 0.000 0.342 289 H C -0.993 174.332 175.328 -0.005 0.000 1.115 289 H CA -0.692 55.366 56.048 0.016 0.000 1.204 289 H CB 1.663 31.451 29.762 0.045 0.000 1.492 289 H HN 0.712 nan 8.280 nan 0.000 0.499 290 C N 7.365 126.682 119.300 0.028 0.000 2.264 290 C HA 0.237 4.697 4.460 0.000 0.000 0.324 290 C C 1.450 176.243 174.990 -0.329 0.000 1.267 290 C CA -0.586 58.360 59.018 -0.120 0.000 1.618 290 C CB -1.036 26.683 27.740 -0.035 0.000 2.278 290 C HN 0.915 nan 8.230 nan 0.000 0.499 291 L N 4.070 125.087 121.223 -0.343 0.000 2.313 291 L HA 0.048 4.388 4.340 0.000 0.000 0.214 291 L C 2.322 179.099 176.870 -0.154 0.000 1.119 291 L CA 1.352 55.992 54.840 -0.333 0.000 0.809 291 L CB -0.334 41.588 42.059 -0.228 0.000 0.933 291 L HN 0.887 nan 8.230 nan 0.000 0.449 292 A N -0.608 122.153 122.820 -0.097 0.000 1.881 292 A HA 0.378 4.698 4.320 0.000 0.000 0.210 292 A C 1.593 179.165 177.584 -0.019 0.000 1.239 292 A CA 1.036 53.047 52.037 -0.044 0.000 0.629 292 A CB -0.404 18.581 19.000 -0.024 0.000 0.906 292 A HN 0.350 nan 8.150 nan 0.000 0.460 293 G N -2.004 106.791 108.800 -0.008 0.000 3.324 293 G HA2 0.421 4.381 3.960 0.000 0.000 0.188 293 G HA3 0.421 4.381 3.960 0.000 0.000 0.188 293 G C 0.616 175.528 174.900 0.019 0.000 1.384 293 G CA 1.261 46.372 45.100 0.018 0.000 0.841 293 G HN 1.107 nan 8.290 nan 0.000 0.758 294 V N -2.759 117.173 119.914 0.029 0.000 3.119 294 V HA 0.166 4.286 4.120 0.000 0.000 0.245 294 V C 2.500 178.591 176.094 -0.005 0.000 1.598 294 V CA 1.435 63.745 62.300 0.017 0.000 1.116 294 V CB 0.064 31.902 31.823 0.025 0.000 0.981 294 V HN 0.918 nan 8.190 nan 0.000 0.430 295 S N 2.248 117.971 115.700 0.039 0.000 2.381 295 S HA -0.360 4.110 4.470 0.000 0.000 0.230 295 S C 2.049 176.532 174.600 -0.195 0.000 1.052 295 S CA 2.449 60.674 58.200 0.042 0.000 1.068 295 S CB -0.817 62.537 63.200 0.257 0.000 0.918 295 S HN 0.697 nan 8.310 nan 0.000 0.448 296 R N 1.332 121.710 120.500 -0.204 0.000 2.081 296 R HA -0.035 4.305 4.340 0.000 0.000 0.235 296 R C 3.008 179.145 176.300 -0.272 0.000 1.131 296 R CA 1.670 57.545 56.100 -0.374 0.000 0.960 296 R CB -0.582 29.621 30.300 -0.161 0.000 0.856 296 R HN 0.783 nan 8.270 nan 0.000 0.436 297 S N -0.068 115.542 115.700 -0.151 0.000 2.461 297 S HA -0.025 4.445 4.470 0.000 0.000 0.228 297 S C 2.049 176.569 174.600 -0.134 0.000 1.005 297 S CA 0.670 58.804 58.200 -0.110 0.000 0.942 297 S CB -0.105 63.076 63.200 -0.032 0.000 0.776 297 S HN 0.030 nan 8.310 nan 0.000 0.514 298 V N 2.021 121.848 119.914 -0.146 0.000 2.323 298 V HA -0.110 4.010 4.120 0.000 0.000 0.244 298 V C 3.066 179.046 176.094 -0.191 0.000 1.041 298 V CA 2.155 64.367 62.300 -0.147 0.000 1.025 298 V CB -1.262 30.491 31.823 -0.117 0.000 0.656 298 V HN 0.720 nan 8.190 nan 0.000 0.451 299 T N -0.836 113.552 114.554 -0.277 0.000 2.915 299 T HA -0.132 4.218 4.350 0.000 0.000 0.269 299 T C 1.785 176.222 174.700 -0.439 0.000 1.071 299 T CA 1.738 63.632 62.100 -0.343 0.000 1.132 299 T CB -0.093 68.447 68.868 -0.547 0.000 0.878 299 T HN 0.213 nan 8.240 nan 0.000 0.479 300 V N 1.694 121.377 119.914 -0.385 0.000 2.323 300 V HA -0.075 4.045 4.120 0.000 0.000 0.244 300 V C 3.089 179.039 176.094 -0.240 0.000 1.041 300 V CA 2.243 64.314 62.300 -0.382 0.000 1.025 300 V CB -1.075 30.621 31.823 -0.212 0.000 0.656 300 V HN 0.770 nan 8.190 nan 0.000 0.451 301 T N -1.488 112.974 114.554 -0.154 0.000 2.867 301 T HA -0.135 4.215 4.350 0.000 0.000 0.268 301 T C 1.834 176.515 174.700 -0.032 0.000 1.057 301 T CA 1.816 63.874 62.100 -0.070 0.000 1.136 301 T CB -0.234 68.587 68.868 -0.078 0.000 0.874 301 T HN 0.184 nan 8.240 nan 0.000 0.466 302 V N 2.051 121.909 119.914 -0.093 0.000 2.358 302 V HA -0.018 4.102 4.120 0.000 0.000 0.246 302 V C 3.290 179.358 176.094 -0.043 0.000 1.047 302 V CA 1.668 63.938 62.300 -0.051 0.000 1.035 302 V CB -1.465 30.337 31.823 -0.035 0.000 0.658 302 V HN 0.705 nan 8.190 nan 0.000 0.452 303 A N -0.945 121.762 122.820 -0.187 0.000 1.940 303 A HA -0.299 4.021 4.320 0.000 0.000 0.219 303 A C 2.154 179.724 177.584 -0.023 0.000 1.176 303 A CA 2.281 54.158 52.037 -0.266 0.000 0.631 303 A CB -0.784 17.657 19.000 -0.932 0.000 0.814 303 A HN 0.669 nan 8.150 nan 0.000 0.446 304 Y N 0.380 120.596 120.300 -0.141 0.000 2.163 304 Y HA -0.137 4.413 4.550 0.000 0.000 0.288 304 Y C 1.983 177.865 175.900 -0.031 0.000 1.136 304 Y CA 1.847 59.908 58.100 -0.065 0.000 1.147 304 Y CB -0.327 38.076 38.460 -0.094 0.000 0.987 304 Y HN 0.210 nan 8.280 nan 0.000 0.509 305 L N -0.489 120.747 121.223 0.021 0.000 2.079 305 L HA -0.311 4.029 4.340 0.000 0.000 0.210 305 L C 2.550 179.356 176.870 -0.105 0.000 1.081 305 L CA 1.761 56.572 54.840 -0.049 0.000 0.752 305 L CB -0.544 41.527 42.059 0.020 0.000 0.896 305 L HN 0.364 nan 8.230 nan 0.000 0.433 306 M N -1.128 118.464 119.600 -0.014 0.000 2.086 306 M HA -0.255 4.225 4.480 0.000 0.000 0.261 306 M C 2.402 178.682 176.300 -0.033 0.000 1.067 306 M CA 1.808 57.121 55.300 0.021 0.000 1.116 306 M CB -0.380 32.302 32.600 0.137 0.000 1.348 306 M HN 0.290 nan 8.290 nan 0.000 0.407 307 Q N 0.238 120.020 119.800 -0.030 0.000 2.049 307 Q HA -0.132 4.208 4.340 0.000 0.000 0.198 307 Q C 1.719 177.573 176.000 -0.243 0.000 0.971 307 Q CA 1.053 56.807 55.803 -0.082 0.000 0.833 307 Q CB 0.315 29.077 28.738 0.039 0.000 0.896 307 Q HN 0.213 nan 8.270 nan 0.000 0.434 308 K N -0.071 120.030 120.400 -0.499 0.000 2.361 308 K HA 0.104 4.424 4.320 0.000 0.000 0.196 308 K C 1.374 177.581 176.600 -0.655 0.000 1.039 308 K CA 0.433 56.350 56.287 -0.617 0.000 1.001 308 K CB 0.549 32.516 32.500 -0.887 0.000 0.795 308 K HN 0.256 nan 8.250 nan 0.000 0.495 309 L N 0.293 121.194 121.223 -0.537 0.000 2.906 309 L HA 0.154 4.494 4.340 0.000 0.000 0.255 309 L C -0.445 176.233 176.870 -0.319 0.000 1.166 309 L CA -0.100 54.494 54.840 -0.411 0.000 0.977 309 L CB -0.057 41.882 42.059 -0.200 0.000 1.313 309 L HN 0.244 nan 8.230 nan 0.000 0.549 310 H N -1.061 117.948 119.070 -0.101 0.000 2.776 310 H HA -0.169 4.388 4.556 0.000 0.000 0.300 310 H C 0.220 175.512 175.328 -0.059 0.000 1.161 310 H CA 0.570 56.569 56.048 -0.082 0.000 1.147 310 H CB -2.109 27.610 29.762 -0.073 0.000 1.366 310 H HN 0.288 nan 8.280 nan 0.000 0.397 311 L N 0.755 121.989 121.223 0.018 0.000 2.439 311 L HA 0.223 4.563 4.340 0.000 0.000 0.261 311 L C 1.343 178.227 176.870 0.023 0.000 1.153 311 L CA -0.100 54.751 54.840 0.017 0.000 0.808 311 L CB 0.934 42.993 42.059 0.001 0.000 1.126 311 L HN 0.277 nan 8.230 nan 0.000 0.460 312 S N 0.921 116.635 115.700 0.023 0.000 2.645 312 S HA 0.186 4.656 4.470 0.000 0.000 0.266 312 S C 1.036 175.660 174.600 0.040 0.000 1.258 312 S CA -0.725 57.488 58.200 0.022 0.000 0.990 312 S CB 1.081 64.289 63.200 0.014 0.000 0.967 312 S HN 0.696 nan 8.310 nan 0.000 0.556 313 L N 0.804 122.054 121.223 0.046 0.000 1.990 313 L HA -0.224 4.116 4.340 0.000 0.000 0.213 313 L C 2.263 179.183 176.870 0.083 0.000 1.072 313 L CA 1.904 56.786 54.840 0.070 0.000 0.755 313 L CB -0.761 41.329 42.059 0.052 0.000 0.889 313 L HN 0.709 nan 8.230 nan 0.000 0.432 314 N N 0.276 119.005 118.700 0.047 0.000 2.061 314 N HA -0.222 4.518 4.740 0.000 0.000 0.193 314 N C 1.448 177.010 175.510 0.087 0.000 1.030 314 N CA 1.894 54.974 53.050 0.050 0.000 0.856 314 N CB -0.581 37.914 38.487 0.014 0.000 1.023 314 N HN 0.421 nan 8.380 nan 0.000 0.424 315 D N 0.712 121.147 120.400 0.059 0.000 2.097 315 D HA -0.024 4.616 4.640 0.000 0.000 0.197 315 D C 1.898 178.233 176.300 0.058 0.000 0.984 315 D CA 1.163 55.193 54.000 0.050 0.000 0.826 315 D CB -0.430 40.387 40.800 0.028 0.000 0.973 315 D HN 0.226 nan 8.370 nan 0.000 0.460 316 A N 0.263 123.119 122.820 0.060 0.000 1.865 316 A HA -0.238 4.082 4.320 0.000 0.000 0.217 316 A C 2.255 179.875 177.584 0.060 0.000 1.191 316 A CA 1.549 53.615 52.037 0.047 0.000 0.623 316 A CB -1.286 17.744 19.000 0.050 0.000 0.826 316 A HN 0.377 nan 8.150 nan 0.000 0.444 317 Y N 0.893 121.188 120.300 -0.008 0.000 2.181 317 Y HA -0.254 4.296 4.550 0.000 0.000 0.288 317 Y C 1.914 177.810 175.900 -0.006 0.000 1.146 317 Y CA 2.077 60.172 58.100 -0.009 0.000 1.164 317 Y CB -0.151 38.304 38.460 -0.008 0.000 0.982 317 Y HN 0.356 nan 8.280 nan 0.000 0.515 318 D N 0.229 120.771 120.400 0.237 0.000 2.144 318 D HA -0.189 4.451 4.640 0.000 0.000 0.199 318 D C 2.069 178.378 176.300 0.015 0.000 0.984 318 D CA 1.218 55.306 54.000 0.147 0.000 0.834 318 D CB -0.489 40.382 40.800 0.118 0.000 0.955 318 D HN 0.369 nan 8.370 nan 0.000 0.465 319 L N 0.347 121.566 121.223 -0.007 0.000 2.042 319 L HA -0.150 4.190 4.340 0.000 0.000 0.210 319 L C 2.150 178.972 176.870 -0.080 0.000 1.076 319 L CA 1.276 56.094 54.840 -0.036 0.000 0.749 319 L CB -0.274 41.766 42.059 -0.032 0.000 0.893 319 L HN -0.080 nan 8.230 nan 0.000 0.432 320 V N -0.926 118.903 119.914 -0.141 0.000 2.453 320 V HA -0.200 3.920 4.120 0.000 0.000 0.247 320 V C 2.515 178.483 176.094 -0.211 0.000 1.048 320 V CA 1.599 63.783 62.300 -0.195 0.000 1.049 320 V CB -0.601 31.055 31.823 -0.279 0.000 0.672 320 V HN 0.375 nan 8.190 nan 0.000 0.457 321 K N 0.541 120.789 120.400 -0.253 0.000 2.211 321 K HA -0.063 4.257 4.320 0.000 0.000 0.203 321 K C 2.203 178.771 176.600 -0.052 0.000 1.050 321 K CA 1.178 57.375 56.287 -0.151 0.000 0.945 321 K CB -0.265 32.212 32.500 -0.039 0.000 0.732 321 K HN 0.287 nan 8.250 nan 0.000 0.451 322 R N -0.352 120.122 120.500 -0.043 0.000 2.115 322 R HA -0.053 4.287 4.340 0.000 0.000 0.230 322 R C 1.156 177.442 176.300 -0.023 0.000 1.111 322 R CA 1.278 57.366 56.100 -0.020 0.000 0.976 322 R CB 0.080 30.369 30.300 -0.018 0.000 0.870 322 R HN -0.046 nan 8.270 nan 0.000 0.445 323 K N -0.443 119.933 120.400 -0.040 0.000 2.354 323 K HA 0.096 4.417 4.320 0.000 0.000 0.194 323 K C -0.189 176.399 176.600 -0.020 0.000 1.038 323 K CA 0.415 56.685 56.287 -0.029 0.000 1.052 323 K CB 0.755 33.231 32.500 -0.040 0.000 0.861 323 K HN -0.226 nan 8.250 nan 0.000 0.535 324 K N -0.325 120.053 120.400 -0.036 0.000 2.723 324 K HA 0.240 4.560 4.320 0.000 0.000 0.229 324 K C 0.083 176.669 176.600 -0.024 0.000 1.022 324 K CA 0.020 56.292 56.287 -0.026 0.000 1.045 324 K CB 0.860 33.334 32.500 -0.043 0.000 1.227 324 K HN -0.154 nan 8.250 nan 0.000 0.516 325 S N 2.229 117.930 115.700 0.003 0.000 2.489 325 S HA -0.087 4.383 4.470 0.000 0.000 0.228 325 S C 1.179 175.799 174.600 0.034 0.000 0.995 325 S CA 1.637 59.849 58.200 0.019 0.000 0.934 325 S CB -0.124 63.092 63.200 0.025 0.000 0.771 325 S HN 0.747 nan 8.310 nan 0.000 0.522 326 N N 1.801 120.520 118.700 0.031 0.000 2.354 326 N HA 0.008 4.748 4.740 0.000 0.000 0.179 326 N C 0.953 176.495 175.510 0.053 0.000 1.021 326 N CA 0.622 53.698 53.050 0.042 0.000 0.887 326 N CB -0.914 37.596 38.487 0.038 0.000 0.974 326 N HN 0.647 nan 8.380 nan 0.000 0.437 327 I N -0.008 120.586 120.570 0.039 0.000 2.932 327 I HA 0.045 4.215 4.170 0.000 0.000 0.295 327 I C -0.161 176.025 176.117 0.115 0.000 1.227 327 I CA -0.289 61.042 61.300 0.052 0.000 1.429 327 I CB 0.510 38.500 38.000 -0.017 0.000 1.339 327 I HN 0.256 nan 8.210 nan 0.000 0.589 328 S N 4.401 120.193 115.700 0.153 0.000 2.570 328 S HA 0.788 5.258 4.470 0.000 0.000 0.286 328 S C -2.622 172.130 174.600 0.253 0.000 1.099 328 S CA -1.177 57.143 58.200 0.201 0.000 0.913 328 S CB 1.520 64.816 63.200 0.159 0.000 1.085 328 S HN 0.669 nan 8.310 nan 0.000 0.480 329 P HA 0.411 nan 4.420 nan 0.000 0.275 329 P C -1.181 176.274 177.300 0.258 0.000 1.228 329 P CA -0.319 62.913 63.100 0.219 0.000 0.786 329 P CB 0.275 31.976 31.700 0.002 0.000 0.927 330 N N 0.988 119.852 118.700 0.272 0.000 2.443 330 N HA 0.224 4.964 4.740 0.000 0.000 0.269 330 N C 0.336 176.001 175.510 0.260 0.000 0.985 330 N CA -0.418 52.810 53.050 0.297 0.000 0.921 330 N CB 0.306 38.988 38.487 0.325 0.000 1.195 330 N HN 0.082 nan 8.380 nan 0.000 0.492 331 F N 2.285 122.256 119.950 0.034 0.000 2.120 331 F HA -0.196 4.331 4.527 0.000 0.000 0.300 331 F C 2.297 178.075 175.800 -0.036 0.000 1.095 331 F CA 1.151 59.172 58.000 0.035 0.000 1.249 331 F CB -0.677 38.380 39.000 0.095 0.000 0.995 331 F HN 0.691 nan 8.300 nan 0.000 0.480 332 N N -0.018 118.652 118.700 -0.050 0.000 2.039 332 N HA -0.227 4.513 4.740 0.000 0.000 0.193 332 N C 2.187 177.587 175.510 -0.183 0.000 1.044 332 N CA 1.498 54.318 53.050 -0.384 0.000 0.847 332 N CB -0.429 37.419 38.487 -1.064 0.000 1.030 332 N HN 0.246 nan 8.380 nan 0.000 0.422 333 F N 0.613 120.530 119.950 -0.055 0.000 2.126 333 F HA -0.192 4.335 4.527 0.000 0.000 0.299 333 F C 2.777 178.597 175.800 0.033 0.000 1.096 333 F CA 0.499 58.508 58.000 0.014 0.000 1.255 333 F CB -0.116 38.903 39.000 0.031 0.000 0.997 333 F HN 0.146 nan 8.300 nan 0.000 0.479 334 M N 0.307 120.017 119.600 0.182 0.000 2.080 334 M HA -0.155 4.325 4.480 0.000 0.000 0.260 334 M C 2.581 178.921 176.300 0.067 0.000 1.068 334 M CA 1.778 57.117 55.300 0.066 0.000 1.109 334 M CB -1.900 30.643 32.600 -0.095 0.000 1.342 334 M HN 0.230 nan 8.290 nan 0.000 0.405 335 G N -0.840 108.000 108.800 0.067 0.000 2.418 335 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 335 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 335 G C 1.476 176.446 174.900 0.117 0.000 1.158 335 G CA 0.573 45.721 45.100 0.080 0.000 0.771 335 G HN 0.529 nan 8.290 nan 0.000 0.545 336 Q N -0.427 119.465 119.800 0.152 0.000 2.119 336 Q HA 0.103 4.444 4.340 0.000 0.000 0.201 336 Q C 2.607 178.767 176.000 0.267 0.000 0.972 336 Q CA 0.705 56.638 55.803 0.216 0.000 0.847 336 Q CB -0.171 28.738 28.738 0.284 0.000 0.903 336 Q HN 0.447 nan 8.270 nan 0.000 0.433 337 L N -0.041 121.319 121.223 0.228 0.000 2.156 337 L HA -0.141 4.199 4.340 0.000 0.000 0.208 337 L C 2.099 179.105 176.870 0.226 0.000 1.095 337 L CA 0.669 55.645 54.840 0.227 0.000 0.770 337 L CB -0.209 41.936 42.059 0.144 0.000 0.914 337 L HN 0.247 nan 8.230 nan 0.000 0.439 338 L N -0.473 120.838 121.223 0.148 0.000 2.156 338 L HA -0.191 4.149 4.340 0.000 0.000 0.208 338 L C 2.366 179.305 176.870 0.114 0.000 1.095 338 L CA 0.907 55.807 54.840 0.101 0.000 0.770 338 L CB -0.474 41.620 42.059 0.059 0.000 0.914 338 L HN 0.343 nan 8.230 nan 0.000 0.439 339 D N 0.341 120.832 120.400 0.151 0.000 2.078 339 D HA -0.273 4.368 4.640 0.000 0.000 0.193 339 D C 2.113 178.524 176.300 0.185 0.000 0.990 339 D CA 1.321 55.410 54.000 0.148 0.000 0.827 339 D CB -0.099 40.800 40.800 0.164 0.000 0.975 339 D HN 0.193 nan 8.370 nan 0.000 0.451 340 F N 1.885 121.892 119.950 0.095 0.000 2.120 340 F HA -0.167 4.360 4.527 0.000 0.000 0.300 340 F C 2.324 178.156 175.800 0.053 0.000 1.095 340 F CA 2.089 60.146 58.000 0.095 0.000 1.249 340 F CB -0.414 38.660 39.000 0.124 0.000 0.995 340 F HN 0.059 nan 8.300 nan 0.000 0.480 341 E N -0.198 120.016 120.200 0.023 0.000 2.150 341 E HA -0.199 4.151 4.350 0.000 0.000 0.193 341 E C 2.416 178.953 176.600 -0.105 0.000 0.985 341 E CA 0.760 57.100 56.400 -0.101 0.000 0.814 341 E CB -0.098 29.607 29.700 0.008 0.000 0.752 341 E HN 0.425 nan 8.360 nan 0.000 0.466 342 R N 0.023 120.499 120.500 -0.041 0.000 2.075 342 R HA -0.067 4.273 4.340 0.000 0.000 0.232 342 R C 2.596 178.857 176.300 -0.064 0.000 1.126 342 R CA 1.395 57.474 56.100 -0.035 0.000 0.963 342 R CB -0.121 30.180 30.300 0.003 0.000 0.858 342 R HN 0.085 nan 8.270 nan 0.000 0.435 343 S N 1.380 117.031 115.700 -0.082 0.000 2.351 343 S HA -0.135 4.335 4.470 0.000 0.000 0.220 343 S C 1.994 176.507 174.600 -0.144 0.000 1.035 343 S CA 1.215 59.359 58.200 -0.094 0.000 1.031 343 S CB -0.342 62.803 63.200 -0.090 0.000 0.928 343 S HN 0.223 nan 8.310 nan 0.000 0.433 344 L N 0.666 121.738 121.223 -0.251 0.000 2.089 344 L HA -0.192 4.148 4.340 0.000 0.000 0.213 344 L C 2.691 179.473 176.870 -0.145 0.000 1.079 344 L CA 1.382 56.081 54.840 -0.235 0.000 0.758 344 L CB -0.454 41.411 42.059 -0.325 0.000 0.891 344 L HN 0.205 nan 8.230 nan 0.000 0.433 345 R N 0.068 120.496 120.500 -0.119 0.000 2.115 345 R HA -0.080 4.260 4.340 0.000 0.000 0.230 345 R C 2.309 178.567 176.300 -0.070 0.000 1.111 345 R CA 0.853 56.904 56.100 -0.083 0.000 0.976 345 R CB -0.230 30.034 30.300 -0.062 0.000 0.870 345 R HN 0.257 nan 8.270 nan 0.000 0.445 346 L N -0.029 121.154 121.223 -0.066 0.000 2.051 346 L HA -0.220 4.120 4.340 0.000 0.000 0.214 346 L C 0.605 177.442 176.870 -0.056 0.000 1.076 346 L CA 1.156 55.965 54.840 -0.051 0.000 0.758 346 L CB -0.361 41.671 42.059 -0.045 0.000 0.890 346 L HN 0.301 nan 8.230 nan 0.000 0.433 347 E N 0.000 120.158 120.200 -0.071 0.000 2.725 347 E HA 0.000 4.350 4.350 0.000 0.000 0.291 347 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 347 E CB 0.000 29.658 29.700 -0.069 0.000 0.812 347 E HN 0.000 nan 8.360 nan 0.000 0.440