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 1v7t_1_B DATA FIRST_RESID 201 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 201 K HA 0.000 nan 4.320 nan 0.000 0.191 201 K C 0.000 176.607 176.600 0.011 0.000 0.988 201 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 201 K CB 0.000 32.420 32.500 -0.133 0.000 1.064 202 V N 1.730 121.642 119.914 -0.003 0.000 2.459 202 V HA 0.493 4.615 4.120 0.004 0.000 0.295 202 V C -0.267 175.846 176.094 0.031 0.000 1.029 202 V CA -0.786 61.569 62.300 0.090 0.000 0.874 202 V CB 0.820 32.703 31.823 0.100 0.000 0.985 202 V HN 0.547 nan 8.190 nan 0.000 0.438 203 F N 2.121 122.091 119.950 0.035 0.000 2.399 203 F HA 0.575 5.103 4.527 0.002 0.000 0.342 203 F C 1.324 177.058 175.800 -0.111 0.000 1.106 203 F CA 0.258 58.218 58.000 -0.067 0.000 1.196 203 F CB 1.038 39.934 39.000 -0.174 0.000 1.163 203 F HN 0.626 nan 8.300 nan 0.000 0.547 204 G N 2.449 111.286 108.800 0.063 0.000 2.491 204 G HA2 0.084 4.046 3.960 0.004 0.000 0.242 204 G HA3 0.084 4.046 3.960 0.004 0.000 0.242 204 G C 0.896 175.657 174.900 -0.233 0.000 1.266 204 G CA -0.479 44.609 45.100 -0.020 0.000 0.844 204 G HN 0.858 nan 8.290 nan 0.000 0.571 205 R N 0.671 120.983 120.500 -0.314 0.000 2.112 205 R HA -0.190 4.152 4.340 0.004 0.000 0.242 205 R C 2.293 178.449 176.300 -0.240 0.000 1.137 205 R CA 2.457 58.284 56.100 -0.456 0.000 0.944 205 R CB -0.597 29.709 30.300 0.009 0.000 0.857 205 R HN 0.567 nan 8.270 nan 0.000 0.435 206 c N 0.395 118.944 118.600 -0.085 0.000 2.457 206 c HA 0.037 4.609 4.570 0.004 0.000 0.278 206 c C 2.243 176.322 174.090 -0.019 0.000 1.309 206 c CA 0.508 56.818 56.329 -0.031 0.000 1.735 206 c CB -0.681 41.830 42.510 0.001 0.000 1.992 206 c HN 0.574 nan 8.230 nan 0.000 0.493 207 E N 1.265 121.474 120.200 0.014 0.000 2.085 207 E HA -0.211 4.142 4.350 0.004 0.000 0.194 207 E C 1.897 178.565 176.600 0.113 0.000 0.994 207 E CA 0.887 57.356 56.400 0.115 0.000 0.801 207 E CB -0.378 29.425 29.700 0.173 0.000 0.743 207 E HN 0.492 nan 8.360 nan 0.000 0.453 208 L N 0.545 121.715 121.223 -0.088 0.000 2.056 208 L HA -0.010 4.333 4.340 0.004 0.000 0.207 208 L C 2.117 178.822 176.870 -0.275 0.000 1.078 208 L CA 1.868 56.418 54.840 -0.484 0.000 0.749 208 L CB -0.820 40.785 42.059 -0.757 0.000 0.901 208 L HN 0.116 nan 8.230 nan 0.000 0.433 209 A N -0.282 122.442 122.820 -0.160 0.000 1.892 209 A HA -0.200 4.122 4.320 0.004 0.000 0.218 209 A C 2.461 180.022 177.584 -0.038 0.000 1.188 209 A CA 2.149 54.150 52.037 -0.061 0.000 0.631 209 A CB -1.269 17.730 19.000 -0.002 0.000 0.822 209 A HN 0.580 nan 8.150 nan 0.000 0.447 210 A N -0.364 122.441 122.820 -0.025 0.000 1.902 210 A HA 0.169 4.491 4.320 0.004 0.000 0.217 210 A C 2.518 180.100 177.584 -0.005 0.000 1.181 210 A CA 2.168 54.203 52.037 -0.004 0.000 0.623 210 A CB -1.016 17.992 19.000 0.013 0.000 0.818 210 A HN 1.088 nan 8.150 nan 0.000 0.443 211 A N -0.611 122.207 122.820 -0.003 0.000 1.898 211 A HA -0.092 4.230 4.320 0.004 0.000 0.216 211 A C 2.265 179.879 177.584 0.049 0.000 1.181 211 A CA 1.770 53.835 52.037 0.046 0.000 0.620 211 A CB -0.530 18.498 19.000 0.048 0.000 0.819 211 A HN 0.519 nan 8.150 nan 0.000 0.442 212 M N -0.900 118.654 119.600 -0.075 0.000 2.159 212 M HA -0.146 4.337 4.480 0.004 0.000 0.263 212 M C 2.266 178.519 176.300 -0.079 0.000 1.063 212 M CA 1.957 57.188 55.300 -0.115 0.000 1.110 212 M CB -0.270 32.235 32.600 -0.159 0.000 1.374 212 M HN 0.484 nan 8.290 nan 0.000 0.411 213 K N 0.456 120.831 120.400 -0.042 0.000 2.026 213 K HA -0.126 4.196 4.320 0.004 0.000 0.208 213 K C 2.029 178.604 176.600 -0.041 0.000 1.048 213 K CA 1.255 57.525 56.287 -0.028 0.000 0.929 213 K CB 0.034 32.531 32.500 -0.004 0.000 0.713 213 K HN 0.218 nan 8.250 nan 0.000 0.439 214 R N -0.502 119.966 120.500 -0.053 0.000 2.152 214 R HA -0.115 4.228 4.340 0.004 0.000 0.232 214 R C 1.336 177.521 176.300 -0.193 0.000 1.117 214 R CA 1.317 57.346 56.100 -0.118 0.000 0.981 214 R CB -0.293 29.923 30.300 -0.140 0.000 0.870 214 R HN 0.439 nan 8.270 nan 0.000 0.451 215 H N -1.088 117.914 119.070 -0.114 0.000 2.536 215 H HA 0.133 4.691 4.556 0.004 0.000 0.276 215 H C 1.015 176.229 175.328 -0.191 0.000 1.019 215 H CA 0.530 56.488 56.048 -0.150 0.000 1.159 215 H CB 0.561 30.212 29.762 -0.185 0.000 1.373 215 H HN 0.461 nan 8.280 nan 0.000 0.584 216 G N 0.297 109.056 108.800 -0.068 0.000 2.141 216 G HA2 -0.275 3.688 3.960 0.004 0.000 0.242 216 G HA3 -0.275 3.688 3.960 0.004 0.000 0.242 216 G C 0.919 175.752 174.900 -0.112 0.000 0.982 216 G CA 0.323 45.384 45.100 -0.065 0.000 0.662 216 G HN 0.423 nan 8.290 nan 0.000 0.527 217 L N 0.245 121.320 121.223 -0.246 0.000 2.492 217 L HA 0.180 4.522 4.340 0.004 0.000 0.223 217 L C 1.223 178.054 176.870 -0.066 0.000 1.132 217 L CA 0.249 54.820 54.840 -0.449 0.000 0.850 217 L CB 0.005 41.456 42.059 -1.012 0.000 0.966 217 L HN 0.212 nan 8.230 nan 0.000 0.454 218 D N 1.329 121.758 120.400 0.048 0.000 2.389 218 D HA -0.033 4.609 4.640 0.004 0.000 0.263 218 D C 0.452 176.876 176.300 0.207 0.000 1.255 218 D CA 0.554 54.652 54.000 0.163 0.000 0.914 218 D CB -0.096 40.768 40.800 0.107 0.000 1.116 218 D HN 0.217 nan 8.370 nan 0.000 0.502 219 N N 1.456 120.329 118.700 0.289 0.000 2.925 219 N HA -0.306 4.436 4.740 0.004 0.000 0.244 219 N C -0.673 174.989 175.510 0.252 0.000 1.000 219 N CA 0.124 53.314 53.050 0.233 0.000 0.895 219 N CB -1.618 36.940 38.487 0.119 0.000 1.119 219 N HN 0.463 nan 8.380 nan 0.000 0.569 220 Y N 2.496 122.952 120.300 0.260 0.000 2.650 220 Y HA -0.014 4.538 4.550 0.002 0.000 0.331 220 Y C 1.038 177.146 175.900 0.346 0.000 1.165 220 Y CA 0.462 58.697 58.100 0.225 0.000 1.473 220 Y CB 0.379 38.897 38.460 0.097 0.000 1.224 220 Y HN 0.015 nan 8.280 nan 0.000 0.533 221 R N 3.780 124.203 120.500 -0.129 0.000 3.627 221 R HA -0.216 4.126 4.340 0.004 0.000 0.281 221 R C 0.938 177.211 176.300 -0.045 0.000 1.140 221 R CA 1.007 57.109 56.100 0.003 0.000 0.761 221 R CB -2.253 28.189 30.300 0.237 0.000 1.181 221 R HN 1.413 nan 8.270 nan 0.000 0.472 222 G N -1.672 107.077 108.800 -0.084 0.000 2.157 222 G HA2 -0.351 3.611 3.960 0.004 0.000 0.248 222 G HA3 -0.351 3.611 3.960 0.004 0.000 0.248 222 G C -0.390 174.298 174.900 -0.354 0.000 0.979 222 G CA 0.329 45.285 45.100 -0.240 0.000 0.650 222 G HN 0.344 nan 8.290 nan 0.000 0.529 223 Y N 2.166 122.547 120.300 0.136 0.000 2.402 223 Y HA 0.560 5.111 4.550 0.003 0.000 0.332 223 Y C 1.069 177.112 175.900 0.238 0.000 0.960 223 Y CA -0.558 57.592 58.100 0.083 0.000 1.228 223 Y CB 1.142 39.491 38.460 -0.186 0.000 1.120 223 Y HN 0.400 nan 8.280 nan 0.000 0.491 224 S N 1.985 117.849 115.700 0.272 0.000 2.569 224 S HA -0.060 4.413 4.470 0.004 0.000 0.274 224 S C 1.301 176.115 174.600 0.357 0.000 1.353 224 S CA -0.652 57.709 58.200 0.269 0.000 1.023 224 S CB 0.697 64.008 63.200 0.185 0.000 0.876 224 S HN 0.764 nan 8.310 nan 0.000 0.540 225 L N 2.925 124.348 121.223 0.333 0.000 2.021 225 L HA -0.011 4.331 4.340 0.004 0.000 0.215 225 L C 2.458 179.521 176.870 0.322 0.000 1.074 225 L CA 2.622 57.675 54.840 0.354 0.000 0.760 225 L CB -1.565 40.615 42.059 0.201 0.000 0.889 225 L HN 1.002 nan 8.230 nan 0.000 0.433 226 G N -1.023 107.932 108.800 0.259 0.000 2.462 226 G HA2 -0.306 3.656 3.960 0.004 0.000 0.220 226 G HA3 -0.306 3.656 3.960 0.004 0.000 0.220 226 G C 1.474 176.502 174.900 0.213 0.000 1.121 226 G CA 0.792 46.058 45.100 0.276 0.000 0.758 226 G HN 0.513 nan 8.290 nan 0.000 0.559 227 N N 0.227 119.014 118.700 0.145 0.000 2.104 227 N HA -0.132 4.611 4.740 0.004 0.000 0.190 227 N C 1.949 177.330 175.510 -0.214 0.000 1.024 227 N CA 1.335 54.393 53.050 0.013 0.000 0.853 227 N CB -0.271 38.131 38.487 -0.143 0.000 1.008 227 N HN 0.616 nan 8.380 nan 0.000 0.424 228 W N 0.949 122.211 121.300 -0.064 0.000 2.443 228 W HA 0.010 4.671 4.660 0.001 0.000 0.296 228 W C 2.359 178.767 176.519 -0.185 0.000 1.202 228 W CA -0.059 57.155 57.345 -0.218 0.000 1.312 228 W CB -0.704 28.635 29.460 -0.202 0.000 1.120 228 W HN -0.203 nan 8.180 nan 0.000 0.536 229 V N -0.283 119.703 119.914 0.120 0.000 2.358 229 V HA -0.337 3.785 4.120 0.004 0.000 0.246 229 V C 2.170 178.199 176.094 -0.108 0.000 1.047 229 V CA 1.753 64.098 62.300 0.075 0.000 1.035 229 V CB -1.271 30.643 31.823 0.153 0.000 0.658 229 V HN 0.425 nan 8.190 nan 0.000 0.452 230 c N 0.445 118.854 118.600 -0.319 0.000 2.429 230 c HA -0.093 4.479 4.570 0.004 0.000 0.277 230 c C 3.089 176.960 174.090 -0.365 0.000 1.262 230 c CA 0.850 56.730 56.329 -0.747 0.000 1.733 230 c CB -1.216 40.944 42.510 -0.583 0.000 2.010 230 c HN 0.583 nan 8.230 nan 0.000 0.483 231 A N 0.387 123.102 122.820 -0.176 0.000 1.877 231 A HA 0.085 4.407 4.320 0.004 0.000 0.216 231 A C 2.489 179.939 177.584 -0.223 0.000 1.186 231 A CA 2.283 54.225 52.037 -0.158 0.000 0.620 231 A CB -1.204 17.564 19.000 -0.385 0.000 0.822 231 A HN 0.841 nan 8.150 nan 0.000 0.443 232 A N -0.096 122.595 122.820 -0.214 0.000 1.902 232 A HA -0.156 4.166 4.320 0.004 0.000 0.217 232 A C 2.059 179.413 177.584 -0.383 0.000 1.181 232 A CA 2.414 54.358 52.037 -0.154 0.000 0.623 232 A CB -0.430 18.595 19.000 0.041 0.000 0.818 232 A HN 0.470 nan 8.150 nan 0.000 0.443 233 K N -0.339 119.628 120.400 -0.722 0.000 2.032 233 K HA -0.118 4.204 4.320 0.004 0.000 0.209 233 K C 1.313 177.266 176.600 -1.079 0.000 1.048 233 K CA 2.083 57.499 56.287 -1.452 0.000 0.927 233 K CB -0.675 30.788 32.500 -1.728 0.000 0.712 233 K HN 0.470 nan 8.250 nan 0.000 0.441 234 F N 0.360 120.060 119.950 -0.417 0.000 2.619 234 F HA 0.138 4.667 4.527 0.004 0.000 0.293 234 F C 2.158 177.867 175.800 -0.151 0.000 1.119 234 F CA 0.090 57.940 58.000 -0.251 0.000 1.445 234 F CB 0.170 39.044 39.000 -0.210 0.000 1.119 234 F HN 0.007 nan 8.300 nan 0.000 0.573 235 E N 0.157 120.344 120.200 -0.023 0.000 2.046 235 E HA -0.116 4.237 4.350 0.004 0.000 0.190 235 E C 1.946 178.536 176.600 -0.017 0.000 0.982 235 E CA 1.752 58.165 56.400 0.022 0.000 0.800 235 E CB -0.279 29.445 29.700 0.041 0.000 0.756 235 E HN 0.373 nan 8.360 nan 0.000 0.449 236 S N -1.012 114.632 115.700 -0.092 0.000 2.787 236 S HA 0.120 4.593 4.470 0.004 0.000 0.255 236 S C 0.400 174.930 174.600 -0.117 0.000 1.051 236 S CA -0.182 57.983 58.200 -0.060 0.000 1.124 236 S CB 0.289 63.490 63.200 0.002 0.000 1.104 236 S HN 0.003 nan 8.310 nan 0.000 0.623 237 N N 1.339 119.861 118.700 -0.296 0.000 2.721 237 N HA -0.205 4.537 4.740 0.004 0.000 0.249 237 N C -0.578 174.797 175.510 -0.224 0.000 1.072 237 N CA 0.989 53.794 53.050 -0.409 0.000 0.710 237 N CB -2.075 36.301 38.487 -0.185 0.000 0.993 237 N HN 0.597 nan 8.380 nan 0.000 0.547 238 F N -2.650 117.269 119.950 -0.052 0.000 3.034 238 F HA -0.270 4.261 4.527 0.006 0.000 0.286 238 F C 0.943 176.801 175.800 0.096 0.000 0.804 238 F CA 0.879 58.887 58.000 0.015 0.000 1.161 238 F CB -2.233 36.798 39.000 0.053 0.000 1.317 238 F HN 0.428 nan 8.300 nan 0.000 0.453 239 N N 0.714 119.528 118.700 0.190 0.000 2.408 239 N HA 0.218 4.960 4.740 0.004 0.000 0.257 239 N C 1.343 176.942 175.510 0.148 0.000 1.064 239 N CA 0.638 53.778 53.050 0.150 0.000 0.952 239 N CB 0.861 39.398 38.487 0.084 0.000 1.093 239 N HN 0.283 nan 8.380 nan 0.000 0.490 240 T N 1.051 115.708 114.554 0.172 0.000 3.007 240 T HA -0.117 4.236 4.350 0.004 0.000 0.270 240 T C 1.047 175.818 174.700 0.117 0.000 1.107 240 T CA 1.082 63.277 62.100 0.158 0.000 1.118 240 T CB 0.027 68.998 68.868 0.172 0.000 0.889 240 T HN 0.620 nan 8.240 nan 0.000 0.506 241 Q N 0.502 120.361 119.800 0.097 0.000 2.179 241 Q HA 0.541 4.883 4.340 0.004 0.000 0.213 241 Q C 0.522 176.570 176.000 0.080 0.000 0.833 241 Q CA -0.434 55.423 55.803 0.091 0.000 0.990 241 Q CB 0.678 29.459 28.738 0.070 0.000 1.132 241 Q HN 0.645 nan 8.270 nan 0.000 0.493 242 A N 1.287 124.150 122.820 0.072 0.000 2.567 242 A HA 0.182 4.504 4.320 0.004 0.000 0.240 242 A C 0.009 177.609 177.584 0.026 0.000 1.053 242 A CA 0.705 52.769 52.037 0.044 0.000 0.755 242 A CB 0.214 19.237 19.000 0.040 0.000 0.978 242 A HN 0.107 nan 8.150 nan 0.000 0.507 243 T N 3.270 117.813 114.554 -0.019 0.000 2.937 243 T HA 0.485 4.837 4.350 0.004 0.000 0.297 243 T C -0.849 173.784 174.700 -0.113 0.000 0.991 243 T CA -0.512 61.522 62.100 -0.110 0.000 0.990 243 T CB 1.008 69.818 68.868 -0.097 0.000 0.991 243 T HN 0.719 nan 8.240 nan 0.000 0.440 244 N N 1.714 120.323 118.700 -0.151 0.000 2.352 244 N HA 0.525 5.267 4.740 0.004 0.000 0.291 244 N C -0.946 174.484 175.510 -0.134 0.000 1.040 244 N CA -0.955 52.033 53.050 -0.102 0.000 0.864 244 N CB 1.682 40.139 38.487 -0.049 0.000 1.440 244 N HN 0.291 nan 8.380 nan 0.000 0.483 245 R N 1.257 121.695 120.500 -0.104 0.000 2.312 245 R HA 0.373 4.715 4.340 0.004 0.000 0.311 245 R C -0.480 175.784 176.300 -0.060 0.000 1.004 245 R CA -0.487 55.555 56.100 -0.097 0.000 0.902 245 R CB 0.612 30.866 30.300 -0.077 0.000 1.073 245 R HN 0.561 nan 8.270 nan 0.000 0.457 246 N N -0.202 118.464 118.700 -0.056 0.000 2.476 246 N HA 0.152 4.894 4.740 0.004 0.000 0.275 246 N C 0.538 176.030 175.510 -0.030 0.000 1.190 246 N CA -0.554 52.475 53.050 -0.035 0.000 0.977 246 N CB 1.132 39.601 38.487 -0.029 0.000 1.200 246 N HN 0.457 nan 8.380 nan 0.000 0.515 247 T N -0.299 114.244 114.554 -0.018 0.000 2.685 247 T HA -0.243 4.110 4.350 0.004 0.000 0.268 247 T C 0.935 175.623 174.700 -0.021 0.000 1.034 247 T CA 1.971 64.063 62.100 -0.015 0.000 1.149 247 T CB -0.496 68.369 68.868 -0.006 0.000 0.860 247 T HN 0.759 nan 8.240 nan 0.000 0.449 248 D N 0.208 120.592 120.400 -0.026 0.000 2.349 248 D HA 0.300 4.942 4.640 0.004 0.000 0.224 248 D C 1.460 177.728 176.300 -0.054 0.000 1.029 248 D CA 0.676 54.654 54.000 -0.036 0.000 0.879 248 D CB -0.387 40.390 40.800 -0.038 0.000 0.906 248 D HN 0.495 nan 8.370 nan 0.000 0.528 249 G N -0.225 108.544 108.800 -0.052 0.000 2.218 249 G HA2 -0.265 3.698 3.960 0.004 0.000 0.216 249 G HA3 -0.265 3.698 3.960 0.004 0.000 0.216 249 G C 0.489 175.349 174.900 -0.066 0.000 0.994 249 G CA 0.145 45.212 45.100 -0.055 0.000 0.637 249 G HN 0.788 nan 8.290 nan 0.000 0.505 250 S N -0.139 115.509 115.700 -0.088 0.000 2.645 250 S HA 0.743 5.215 4.470 0.004 0.000 0.266 250 S C -0.046 174.509 174.600 -0.074 0.000 1.258 250 S CA 0.631 58.776 58.200 -0.092 0.000 0.990 250 S CB 2.029 65.138 63.200 -0.152 0.000 0.967 250 S HN 0.649 nan 8.310 nan 0.000 0.556 251 T N 1.500 116.015 114.554 -0.065 0.000 2.876 251 T HA 0.468 4.820 4.350 0.004 0.000 0.289 251 T C -1.538 173.028 174.700 -0.224 0.000 1.014 251 T CA -0.665 61.307 62.100 -0.213 0.000 0.986 251 T CB 1.348 69.988 68.868 -0.380 0.000 1.021 251 T HN 0.606 nan 8.240 nan 0.000 0.458 252 D N 1.705 121.953 120.400 -0.253 0.000 2.198 252 D HA 0.411 5.054 4.640 0.004 0.000 0.245 252 D C -0.936 175.220 176.300 -0.240 0.000 1.079 252 D CA 0.053 53.989 54.000 -0.105 0.000 0.854 252 D CB 0.830 41.627 40.800 -0.005 0.000 1.148 252 D HN 0.412 nan 8.370 nan 0.000 0.456 253 Y N 0.601 120.956 120.300 0.091 0.000 2.376 253 Y HA 0.521 5.073 4.550 0.003 0.000 0.340 253 Y C 1.127 177.078 175.900 0.086 0.000 0.965 253 Y CA -0.348 57.798 58.100 0.077 0.000 1.078 253 Y CB 2.113 40.614 38.460 0.069 0.000 1.193 253 Y HN 0.633 nan 8.280 nan 0.000 0.452 254 G N 1.981 110.910 108.800 0.214 0.000 2.632 254 G HA2 -0.305 3.657 3.960 0.004 0.000 0.224 254 G HA3 -0.305 3.657 3.960 0.004 0.000 0.224 254 G C 0.576 175.548 174.900 0.120 0.000 1.341 254 G CA -0.032 45.164 45.100 0.160 0.000 0.880 254 G HN 0.820 nan 8.290 nan 0.000 0.566 255 I N -0.114 120.514 120.570 0.098 0.000 2.454 255 I HA 0.052 4.225 4.170 0.004 0.000 0.254 255 I C 2.035 178.173 176.117 0.035 0.000 1.156 255 I CA 1.490 62.832 61.300 0.069 0.000 1.433 255 I CB -0.124 37.906 38.000 0.050 0.000 1.082 255 I HN 0.370 nan 8.210 nan 0.000 0.432 256 L N 0.245 121.505 121.223 0.063 0.000 2.857 256 L HA 0.191 4.533 4.340 0.004 0.000 0.249 256 L C 0.132 177.181 176.870 0.298 0.000 1.172 256 L CA -0.136 54.749 54.840 0.075 0.000 0.980 256 L CB 0.198 42.265 42.059 0.014 0.000 1.299 256 L HN 0.174 nan 8.230 nan 0.000 0.535 257 Q N 0.956 120.891 119.800 0.226 0.000 2.439 257 Q HA -0.188 4.155 4.340 0.004 0.000 0.325 257 Q C -0.167 176.006 176.000 0.288 0.000 1.372 257 Q CA 0.971 56.909 55.803 0.226 0.000 0.909 257 Q CB -1.734 27.117 28.738 0.189 0.000 1.167 257 Q HN 0.501 nan 8.270 nan 0.000 0.418 258 I N 1.081 121.835 120.570 0.307 0.000 2.496 258 I HA 0.072 4.244 4.170 0.004 0.000 0.285 258 I C 1.221 177.537 176.117 0.332 0.000 1.080 258 I CA -0.024 61.447 61.300 0.285 0.000 1.404 258 I CB 0.608 38.755 38.000 0.246 0.000 1.403 258 I HN 0.115 nan 8.210 nan 0.000 0.539 259 N N 4.048 122.974 118.700 0.376 0.000 2.444 259 N HA 0.022 4.764 4.740 0.004 0.000 0.271 259 N C 0.977 176.630 175.510 0.238 0.000 1.069 259 N CA -0.105 53.119 53.050 0.289 0.000 0.965 259 N CB 1.358 39.991 38.487 0.244 0.000 1.092 259 N HN 0.708 nan 8.380 nan 0.000 0.476 260 S N 3.484 119.279 115.700 0.159 0.000 2.507 260 S HA -0.115 4.358 4.470 0.004 0.000 0.235 260 S C 1.702 176.178 174.600 -0.205 0.000 0.988 260 S CA 0.449 58.687 58.200 0.064 0.000 0.944 260 S CB -0.033 63.262 63.200 0.158 0.000 0.762 260 S HN 0.692 nan 8.310 nan 0.000 0.526 261 R N -0.198 120.029 120.500 -0.455 0.000 2.148 261 R HA -0.012 4.330 4.340 0.004 0.000 0.227 261 R C 1.113 176.621 176.300 -1.321 0.000 1.103 261 R CA 1.758 57.255 56.100 -1.005 0.000 0.983 261 R CB -0.088 29.401 30.300 -1.351 0.000 0.874 261 R HN 0.695 nan 8.270 nan 0.000 0.451 262 W N -3.301 117.752 121.300 -0.412 0.000 3.097 262 W HA 0.233 4.895 4.660 0.003 0.000 0.245 262 W C 1.065 177.138 176.519 -0.744 0.000 1.120 262 W CA -0.881 55.972 57.345 -0.820 0.000 1.468 262 W CB -0.006 28.527 29.460 -1.544 0.000 0.851 262 W HN -0.016 nan 8.180 nan 0.000 0.692 263 W N 0.131 121.521 121.300 0.149 0.000 2.871 263 W HA 0.264 4.928 4.660 0.006 0.000 0.267 263 W C 0.771 177.319 176.519 0.048 0.000 1.180 263 W CA -0.083 57.324 57.345 0.104 0.000 1.463 263 W CB 0.081 29.596 29.460 0.093 0.000 0.966 263 W HN -0.300 nan 8.180 nan 0.000 0.605 264 c N -0.494 118.223 118.600 0.196 0.000 3.080 264 c HA 0.685 5.257 4.570 0.004 0.000 0.307 264 c C -0.627 173.463 174.090 -0.000 0.000 1.311 264 c CA -1.282 55.093 56.329 0.077 0.000 1.533 264 c CB 1.008 43.536 42.510 0.029 0.000 1.970 264 c HN 0.159 nan 8.230 nan 0.000 0.467 265 N N 0.771 119.449 118.700 -0.037 0.000 2.419 265 N HA 0.484 5.227 4.740 0.004 0.000 0.277 265 N C 0.025 175.483 175.510 -0.086 0.000 1.006 265 N CA -0.100 52.919 53.050 -0.052 0.000 0.923 265 N CB 1.116 39.581 38.487 -0.037 0.000 1.140 265 N HN 0.859 nan 8.380 nan 0.000 0.488 266 D N 2.060 122.424 120.400 -0.060 0.000 2.469 266 D HA 0.188 4.830 4.640 0.004 0.000 0.213 266 D C 1.048 177.338 176.300 -0.016 0.000 1.135 266 D CA 0.127 54.100 54.000 -0.045 0.000 0.834 266 D CB -0.390 40.426 40.800 0.026 0.000 1.009 266 D HN 0.687 nan 8.370 nan 0.000 0.507 267 G N 2.137 110.922 108.800 -0.024 0.000 2.180 267 G HA2 -0.383 3.579 3.960 0.004 0.000 0.263 267 G HA3 -0.383 3.579 3.960 0.004 0.000 0.263 267 G C 0.778 175.668 174.900 -0.017 0.000 0.989 267 G CA 0.635 45.722 45.100 -0.022 0.000 0.692 267 G HN 0.680 nan 8.290 nan 0.000 0.526 268 R N -1.053 119.440 120.500 -0.012 0.000 2.615 268 R HA 0.337 4.680 4.340 0.004 0.000 0.448 268 R C -0.487 175.797 176.300 -0.027 0.000 1.009 268 R CA 0.158 56.250 56.100 -0.013 0.000 1.111 268 R CB -0.045 30.256 30.300 0.003 0.000 1.461 268 R HN 0.140 nan 8.270 nan 0.000 0.587 269 T N 3.751 118.276 114.554 -0.048 0.000 3.253 269 T HA 0.321 4.673 4.350 0.004 0.000 0.391 269 T C -2.565 172.070 174.700 -0.108 0.000 1.527 269 T CA -1.401 60.647 62.100 -0.087 0.000 1.268 269 T CB 1.393 70.191 68.868 -0.117 0.000 1.126 269 T HN 0.165 nan 8.240 nan 0.000 0.620 270 P HA 0.271 nan 4.420 nan 0.000 0.268 270 P C 1.042 178.281 177.300 -0.101 0.000 1.205 270 P CA 0.489 63.543 63.100 -0.077 0.000 0.771 270 P CB 0.642 32.310 31.700 -0.054 0.000 0.858 271 G N 1.505 110.253 108.800 -0.086 0.000 2.159 271 G HA2 -0.242 3.720 3.960 0.004 0.000 0.256 271 G HA3 -0.242 3.720 3.960 0.004 0.000 0.256 271 G C 0.352 175.172 174.900 -0.132 0.000 0.977 271 G CA 0.366 45.419 45.100 -0.078 0.000 0.652 271 G HN 0.905 nan 8.290 nan 0.000 0.531 272 S N -0.546 115.039 115.700 -0.191 0.000 2.645 272 S HA 0.798 5.270 4.470 0.004 0.000 0.266 272 S C 0.534 175.046 174.600 -0.146 0.000 1.258 272 S CA -0.169 57.852 58.200 -0.298 0.000 0.990 272 S CB 1.470 64.472 63.200 -0.330 0.000 0.967 272 S HN 0.665 nan 8.310 nan 0.000 0.556 273 R N 0.410 120.829 120.500 -0.134 0.000 2.875 273 R HA 0.523 4.865 4.340 0.004 0.000 0.251 273 R C -0.835 175.428 176.300 -0.061 0.000 1.123 273 R CA -0.926 55.155 56.100 -0.033 0.000 1.064 273 R CB 0.420 30.758 30.300 0.064 0.000 1.205 273 R HN 0.691 nan 8.270 nan 0.000 0.503 274 N N 1.220 119.911 118.700 -0.014 0.000 2.765 274 N HA 0.169 4.912 4.740 0.004 0.000 0.277 274 N C -0.068 175.486 175.510 0.074 0.000 1.750 274 N CA -0.080 52.985 53.050 0.025 0.000 0.827 274 N CB 0.403 38.899 38.487 0.015 0.000 1.200 274 N HN 0.617 nan 8.380 nan 0.000 0.494 275 L N -0.553 120.734 121.223 0.108 0.000 2.395 275 L HA 0.028 4.370 4.340 0.004 0.000 0.218 275 L C 1.316 178.342 176.870 0.261 0.000 1.130 275 L CA 0.591 55.535 54.840 0.172 0.000 0.826 275 L CB -0.050 42.096 42.059 0.145 0.000 0.941 275 L HN 0.460 nan 8.230 nan 0.000 0.451 276 c N -0.498 118.274 118.600 0.287 0.000 2.594 276 c HA 0.114 4.686 4.570 0.004 0.000 0.265 276 c C 1.357 175.513 174.090 0.110 0.000 1.351 276 c CA -0.464 55.983 56.329 0.196 0.000 1.744 276 c CB -1.364 41.259 42.510 0.187 0.000 1.890 276 c HN 0.708 nan 8.230 nan 0.000 0.551 277 N N 1.124 119.880 118.700 0.094 0.000 2.714 277 N HA -0.194 4.548 4.740 0.004 0.000 0.253 277 N C -0.601 174.930 175.510 0.035 0.000 1.024 277 N CA 1.045 54.128 53.050 0.053 0.000 0.726 277 N CB -1.306 37.208 38.487 0.045 0.000 0.908 277 N HN 0.773 nan 8.380 nan 0.000 0.542 278 I N -3.398 117.191 120.570 0.032 0.000 2.802 278 I HA 0.721 4.893 4.170 0.004 0.000 0.298 278 I C -2.617 173.488 176.117 -0.020 0.000 1.176 278 I CA -2.300 59.004 61.300 0.007 0.000 1.025 278 I CB 2.714 40.719 38.000 0.009 0.000 1.243 278 I HN -0.199 nan 8.210 nan 0.000 0.424 279 P HA 0.144 nan 4.420 nan 0.000 0.275 279 P C 0.498 177.713 177.300 -0.141 0.000 1.228 279 P CA -0.172 62.879 63.100 -0.082 0.000 0.786 279 P CB 1.286 32.945 31.700 -0.068 0.000 0.927 280 c N 1.489 119.933 118.600 -0.260 0.000 2.410 280 c HA -0.126 4.446 4.570 0.004 0.000 0.281 280 c C 2.975 176.799 174.090 -0.444 0.000 1.318 280 c CA 1.686 57.704 56.329 -0.518 0.000 1.776 280 c CB -1.940 39.877 42.510 -1.153 0.000 1.942 280 c HN 0.731 nan 8.230 nan 0.000 0.508 281 S N 1.998 117.537 115.700 -0.269 0.000 2.419 281 S HA -0.152 4.320 4.470 0.004 0.000 0.235 281 S C 1.910 176.467 174.600 -0.072 0.000 1.019 281 S CA 1.434 59.555 58.200 -0.132 0.000 0.982 281 S CB -0.482 62.674 63.200 -0.073 0.000 0.789 281 S HN 0.651 nan 8.310 nan 0.000 0.490 282 A N 1.690 124.466 122.820 -0.073 0.000 2.019 282 A HA 0.201 4.523 4.320 0.004 0.000 0.219 282 A C 2.182 179.755 177.584 -0.018 0.000 1.164 282 A CA 1.194 53.209 52.037 -0.036 0.000 0.644 282 A CB -0.716 18.265 19.000 -0.032 0.000 0.805 282 A HN 0.597 nan 8.150 nan 0.000 0.449 283 L N -0.912 120.297 121.223 -0.024 0.000 2.552 283 L HA 0.077 4.419 4.340 0.004 0.000 0.227 283 L C 1.372 178.287 176.870 0.074 0.000 1.146 283 L CA 0.231 55.091 54.840 0.032 0.000 0.858 283 L CB -0.143 41.956 42.059 0.066 0.000 0.969 283 L HN 0.334 nan 8.230 nan 0.000 0.451 284 L N -1.601 119.659 121.223 0.062 0.000 2.667 284 L HA 0.151 4.493 4.340 0.004 0.000 0.232 284 L C 1.208 178.116 176.870 0.062 0.000 1.138 284 L CA -0.174 54.718 54.840 0.088 0.000 0.921 284 L CB 0.299 42.418 42.059 0.101 0.000 1.180 284 L HN 0.043 nan 8.230 nan 0.000 0.487 285 S N -0.768 114.958 115.700 0.044 0.000 2.585 285 S HA 0.083 4.556 4.470 0.004 0.000 0.273 285 S C 1.323 175.958 174.600 0.058 0.000 1.339 285 S CA -0.266 57.956 58.200 0.037 0.000 1.028 285 S CB 1.271 64.484 63.200 0.021 0.000 0.906 285 S HN 0.170 nan 8.310 nan 0.000 0.528 286 S N 1.568 117.296 115.700 0.046 0.000 2.593 286 S HA 0.070 4.543 4.470 0.004 0.000 0.217 286 S C 0.155 174.805 174.600 0.084 0.000 0.966 286 S CA -0.128 58.105 58.200 0.054 0.000 0.914 286 S CB -0.122 63.071 63.200 -0.011 0.000 0.776 286 S HN 0.767 nan 8.310 nan 0.000 0.523 287 D N 2.054 122.496 120.400 0.071 0.000 2.316 287 D HA 0.106 4.748 4.640 0.004 0.000 0.245 287 D C 0.980 177.303 176.300 0.039 0.000 1.171 287 D CA -0.435 53.611 54.000 0.075 0.000 0.856 287 D CB 0.607 41.436 40.800 0.048 0.000 1.090 287 D HN 0.332 nan 8.370 nan 0.000 0.476 288 I N 1.026 121.600 120.570 0.008 0.000 3.735 288 I HA 0.003 4.175 4.170 0.004 0.000 0.310 288 I C 1.148 177.089 176.117 -0.294 0.000 1.270 288 I CA -0.248 60.978 61.300 -0.124 0.000 1.207 288 I CB -0.152 37.734 38.000 -0.190 0.000 1.013 288 I HN 0.082 nan 8.210 nan 0.000 0.452 289 T N 2.003 116.402 114.554 -0.258 0.000 2.624 289 T HA -0.246 4.106 4.350 0.004 0.000 0.268 289 T C 2.134 176.722 174.700 -0.187 0.000 1.041 289 T CA 2.252 64.191 62.100 -0.268 0.000 1.159 289 T CB -0.292 68.559 68.868 -0.029 0.000 0.863 289 T HN 0.655 nan 8.240 nan 0.000 0.434 290 A N 1.004 123.760 122.820 -0.106 0.000 1.898 290 A HA -0.054 4.268 4.320 0.004 0.000 0.216 290 A C 2.643 180.177 177.584 -0.083 0.000 1.181 290 A CA 1.866 53.860 52.037 -0.071 0.000 0.620 290 A CB -0.828 18.150 19.000 -0.036 0.000 0.819 290 A HN 0.430 nan 8.150 nan 0.000 0.442 291 S N -0.483 115.161 115.700 -0.094 0.000 2.368 291 S HA -0.122 4.350 4.470 0.004 0.000 0.225 291 S C 1.912 176.423 174.600 -0.149 0.000 1.030 291 S CA 1.450 59.603 58.200 -0.078 0.000 0.999 291 S CB -0.384 62.778 63.200 -0.063 0.000 0.844 291 S HN 0.347 nan 8.310 nan 0.000 0.459 292 V N 2.797 122.556 119.914 -0.258 0.000 2.307 292 V HA -0.149 3.973 4.120 0.004 0.000 0.245 292 V C 2.098 178.004 176.094 -0.313 0.000 1.045 292 V CA 1.545 63.631 62.300 -0.356 0.000 1.024 292 V CB -0.805 30.733 31.823 -0.474 0.000 0.651 292 V HN 0.401 nan 8.190 nan 0.000 0.449 293 N N -0.483 118.081 118.700 -0.227 0.000 2.149 293 N HA -0.188 4.554 4.740 0.004 0.000 0.188 293 N C 1.837 177.268 175.510 -0.132 0.000 1.019 293 N CA 1.767 54.715 53.050 -0.169 0.000 0.857 293 N CB -0.872 37.558 38.487 -0.096 0.000 0.997 293 N HN 0.575 nan 8.380 nan 0.000 0.426 294 c N 0.759 119.302 118.600 -0.096 0.000 2.466 294 c HA 0.197 4.769 4.570 0.004 0.000 0.278 294 c C 2.731 176.759 174.090 -0.103 0.000 1.288 294 c CA 0.843 57.138 56.329 -0.057 0.000 1.722 294 c CB -1.231 41.276 42.510 -0.003 0.000 2.017 294 c HN 0.462 nan 8.230 nan 0.000 0.488 295 A N 0.564 123.341 122.820 -0.072 0.000 1.948 295 A HA -0.233 4.089 4.320 0.004 0.000 0.220 295 A C 2.192 179.768 177.584 -0.014 0.000 1.177 295 A CA 2.054 54.131 52.037 0.068 0.000 0.636 295 A CB -0.602 18.390 19.000 -0.015 0.000 0.815 295 A HN 0.778 nan 8.150 nan 0.000 0.449 296 K N -0.341 119.925 120.400 -0.224 0.000 2.057 296 K HA -0.120 4.203 4.320 0.004 0.000 0.207 296 K C 2.090 178.706 176.600 0.026 0.000 1.049 296 K CA 1.573 57.710 56.287 -0.250 0.000 0.931 296 K CB -0.151 32.023 32.500 -0.543 0.000 0.714 296 K HN 0.447 nan 8.250 nan 0.000 0.440 297 K N 0.745 121.129 120.400 -0.027 0.000 2.057 297 K HA -0.072 4.250 4.320 0.004 0.000 0.206 297 K C 2.127 178.676 176.600 -0.084 0.000 1.050 297 K CA 1.171 57.467 56.287 0.015 0.000 0.935 297 K CB -0.142 32.388 32.500 0.049 0.000 0.715 297 K HN 0.088 nan 8.250 nan 0.000 0.439 298 I N 1.213 121.561 120.570 -0.371 0.000 2.163 298 I HA -0.276 3.896 4.170 0.004 0.000 0.243 298 I C 2.272 178.224 176.117 -0.274 0.000 1.085 298 I CA 1.322 62.144 61.300 -0.798 0.000 1.347 298 I CB -0.472 36.832 38.000 -1.159 0.000 1.044 298 I HN 0.009 nan 8.210 nan 0.000 0.408 299 V N -2.424 117.489 119.914 -0.001 0.000 2.970 299 V HA -0.101 4.021 4.120 0.004 0.000 0.260 299 V C 2.093 178.284 176.094 0.162 0.000 1.100 299 V CA 1.702 64.086 62.300 0.141 0.000 1.122 299 V CB -0.714 31.335 31.823 0.375 0.000 0.721 299 V HN 0.321 nan 8.190 nan 0.000 0.483 300 S N 0.334 116.126 115.700 0.152 0.000 2.478 300 S HA 0.020 4.492 4.470 0.004 0.000 0.222 300 S C 1.222 175.886 174.600 0.107 0.000 1.008 300 S CA 0.849 59.131 58.200 0.138 0.000 0.928 300 S CB -0.119 63.173 63.200 0.154 0.000 0.781 300 S HN 0.602 nan 8.310 nan 0.000 0.518 301 D N 0.691 121.160 120.400 0.115 0.000 2.398 301 D HA 0.360 5.002 4.640 0.004 0.000 0.210 301 D C 0.886 177.270 176.300 0.139 0.000 1.094 301 D CA 0.241 54.336 54.000 0.159 0.000 0.839 301 D CB 0.738 41.721 40.800 0.305 0.000 0.963 301 D HN 0.422 nan 8.370 nan 0.000 0.506 302 G N -0.385 108.473 108.800 0.097 0.000 2.947 302 G HA2 0.110 4.073 3.960 0.004 0.000 0.293 302 G HA3 0.110 4.073 3.960 0.004 0.000 0.293 302 G C -0.789 174.133 174.900 0.037 0.000 1.243 302 G CA -0.773 44.358 45.100 0.051 0.000 0.802 302 G HN 0.018 nan 8.290 nan 0.000 0.560 303 N N 0.880 119.594 118.700 0.023 0.000 3.254 303 N HA 0.337 5.079 4.740 0.004 0.000 0.308 303 N C 1.202 176.747 175.510 0.059 0.000 1.281 303 N CA 0.633 53.711 53.050 0.047 0.000 1.212 303 N CB -0.606 37.910 38.487 0.049 0.000 1.478 303 N HN 1.037 nan 8.380 nan 0.000 0.548 304 G N 1.815 110.657 108.800 0.070 0.000 2.594 304 G HA2 -0.356 3.606 3.960 0.004 0.000 0.297 304 G HA3 -0.356 3.606 3.960 0.004 0.000 0.297 304 G C 0.734 175.529 174.900 -0.175 0.000 1.273 304 G CA 0.268 45.415 45.100 0.079 0.000 0.974 304 G HN 0.477 nan 8.290 nan 0.000 0.552 305 M N 1.545 120.779 119.600 -0.611 0.000 2.686 305 M HA 0.020 4.502 4.480 0.004 0.000 0.246 305 M C 2.037 178.125 176.300 -0.353 0.000 1.096 305 M CA 0.555 55.318 55.300 -0.895 0.000 1.076 305 M CB -0.387 30.718 32.600 -2.492 0.000 1.504 305 M HN 0.471 nan 8.290 nan 0.000 0.524 306 N N 1.100 119.770 118.700 -0.051 0.000 2.443 306 N HA -0.098 4.644 4.740 0.004 0.000 0.184 306 N C 1.658 177.226 175.510 0.095 0.000 1.037 306 N CA 1.131 54.311 53.050 0.216 0.000 0.896 306 N CB -0.049 38.557 38.487 0.197 0.000 0.959 306 N HN 0.369 nan 8.380 nan 0.000 0.442 307 A N 0.620 123.386 122.820 -0.090 0.000 1.978 307 A HA -0.134 4.188 4.320 0.004 0.000 0.220 307 A C 0.744 178.184 177.584 -0.240 0.000 1.170 307 A CA 0.709 52.595 52.037 -0.253 0.000 0.636 307 A CB -0.301 18.303 19.000 -0.659 0.000 0.810 307 A HN 0.307 nan 8.150 nan 0.000 0.448 308 W N 0.305 121.620 121.300 0.025 0.000 2.342 308 W HA 0.376 5.040 4.660 0.006 0.000 0.310 308 W C 0.763 177.363 176.519 0.135 0.000 1.128 308 W CA -0.861 56.523 57.345 0.066 0.000 1.322 308 W CB 0.855 30.323 29.460 0.014 0.000 1.251 308 W HN 0.009 nan 8.180 nan 0.000 0.439 309 V N 3.851 123.922 119.914 0.262 0.000 2.324 309 V HA -0.352 3.771 4.120 0.004 0.000 0.250 309 V C 2.270 178.468 176.094 0.174 0.000 1.060 309 V CA 2.747 65.156 62.300 0.182 0.000 1.042 309 V CB -1.048 30.850 31.823 0.125 0.000 0.650 309 V HN 0.699 nan 8.190 nan 0.000 0.450 310 A N -1.326 121.617 122.820 0.205 0.000 1.929 310 A HA -0.240 4.082 4.320 0.004 0.000 0.216 310 A C 1.934 179.591 177.584 0.122 0.000 1.176 310 A CA 1.596 53.715 52.037 0.136 0.000 0.628 310 A CB -0.796 18.300 19.000 0.160 0.000 0.816 310 A HN 0.737 nan 8.150 nan 0.000 0.444 311 W N 0.876 122.196 121.300 0.034 0.000 2.355 311 W HA -0.148 4.513 4.660 0.002 0.000 0.309 311 W C 2.291 178.795 176.519 -0.025 0.000 1.206 311 W CA 1.869 59.192 57.345 -0.036 0.000 1.284 311 W CB -0.102 29.310 29.460 -0.079 0.000 1.145 311 W HN 0.204 nan 8.180 nan 0.000 0.502 312 R N -0.099 120.487 120.500 0.144 0.000 2.120 312 R HA -0.138 4.204 4.340 0.004 0.000 0.234 312 R C 1.783 177.970 176.300 -0.189 0.000 1.123 312 R CA 1.411 57.467 56.100 -0.073 0.000 0.975 312 R CB -0.624 29.739 30.300 0.105 0.000 0.866 312 R HN 0.326 nan 8.270 nan 0.000 0.446 313 N N -0.266 118.354 118.700 -0.135 0.000 2.405 313 N HA 0.019 4.761 4.740 0.004 0.000 0.175 313 N C 1.062 176.416 175.510 -0.259 0.000 1.051 313 N CA 0.568 53.521 53.050 -0.160 0.000 0.899 313 N CB 0.494 38.922 38.487 -0.099 0.000 1.000 313 N HN 0.065 nan 8.380 nan 0.000 0.451 314 R N -1.159 119.132 120.500 -0.348 0.000 2.541 314 R HA 0.301 4.643 4.340 0.004 0.000 0.332 314 R C 0.762 176.819 176.300 -0.404 0.000 0.951 314 R CA 0.001 55.796 56.100 -0.507 0.000 1.136 314 R CB -0.125 29.553 30.300 -1.035 0.000 1.449 314 R HN 0.180 nan 8.270 nan 0.000 0.531 315 c N -0.074 118.265 118.600 -0.435 0.000 2.544 315 c HA 0.274 4.846 4.570 0.004 0.000 0.475 315 c C 1.106 174.844 174.090 -0.586 0.000 1.360 315 c CA -0.437 55.635 56.329 -0.427 0.000 2.555 315 c CB 0.380 42.623 42.510 -0.445 0.000 3.012 315 c HN 0.191 nan 8.230 nan 0.000 0.552 316 K N 1.268 121.002 120.400 -1.110 0.000 2.511 316 K HA 0.306 4.628 4.320 0.004 0.000 0.280 316 K C 1.188 177.547 176.600 -0.401 0.000 1.008 316 K CA 1.395 57.089 56.287 -0.989 0.000 1.050 316 K CB -0.148 31.622 32.500 -1.218 0.000 0.889 316 K HN 0.718 nan 8.250 nan 0.000 0.484 317 G N 2.306 110.984 108.800 -0.203 0.000 2.225 317 G HA2 -0.314 3.648 3.960 0.004 0.000 0.254 317 G HA3 -0.314 3.648 3.960 0.004 0.000 0.254 317 G C 0.237 175.105 174.900 -0.054 0.000 0.988 317 G CA 0.609 45.652 45.100 -0.095 0.000 0.625 317 G HN 0.875 nan 8.290 nan 0.000 0.527 318 T N -1.654 112.867 114.554 -0.054 0.000 2.881 318 T HA 0.525 4.877 4.350 0.004 0.000 0.278 318 T C -0.106 174.627 174.700 0.054 0.000 0.982 318 T CA 0.272 62.375 62.100 0.005 0.000 0.989 318 T CB 1.915 70.802 68.868 0.033 0.000 1.058 318 T HN 0.076 nan 8.240 nan 0.000 0.529 319 D N 1.405 121.841 120.400 0.061 0.000 2.455 319 D HA 0.091 4.733 4.640 0.004 0.000 0.234 319 D C 1.561 177.942 176.300 0.136 0.000 1.224 319 D CA -0.536 53.510 54.000 0.077 0.000 0.999 319 D CB -0.098 40.727 40.800 0.041 0.000 1.072 319 D HN 0.511 nan 8.370 nan 0.000 0.514 320 V N 1.421 121.457 119.914 0.203 0.000 3.141 320 V HA -0.122 4.000 4.120 0.004 0.000 0.265 320 V C 1.737 178.038 176.094 0.345 0.000 1.126 320 V CA 0.752 63.270 62.300 0.363 0.000 1.141 320 V CB -0.327 31.685 31.823 0.316 0.000 0.743 320 V HN 0.287 nan 8.190 nan 0.000 0.492 321 Q N 1.134 121.051 119.800 0.196 0.000 2.364 321 Q HA 0.045 4.387 4.340 0.004 0.000 0.207 321 Q C 2.414 178.472 176.000 0.097 0.000 0.970 321 Q CA 1.601 57.495 55.803 0.150 0.000 0.888 321 Q CB -0.611 28.189 28.738 0.103 0.000 0.951 321 Q HN 0.787 nan 8.270 nan 0.000 0.469 322 A N -0.446 122.384 122.820 0.017 0.000 2.032 322 A HA -0.180 4.142 4.320 0.004 0.000 0.221 322 A C 1.553 178.995 177.584 -0.237 0.000 1.165 322 A CA 1.102 53.036 52.037 -0.172 0.000 0.645 322 A CB -0.939 17.868 19.000 -0.321 0.000 0.807 322 A HN 0.483 nan 8.150 nan 0.000 0.453 323 W N -0.300 121.051 121.300 0.084 0.000 2.800 323 W HA 0.165 4.826 4.660 0.003 0.000 0.249 323 W C 1.687 178.249 176.519 0.072 0.000 1.294 323 W CA 0.718 58.119 57.345 0.094 0.000 1.402 323 W CB -0.095 29.439 29.460 0.122 0.000 1.126 323 W HN 0.529 nan 8.180 nan 0.000 0.652 324 I N -3.243 117.452 120.570 0.208 0.000 4.327 324 I HA 0.317 4.489 4.170 0.004 0.000 0.331 324 I C 0.958 177.118 176.117 0.072 0.000 1.348 324 I CA -0.473 60.909 61.300 0.137 0.000 1.152 324 I CB -0.209 37.876 38.000 0.141 0.000 1.151 324 I HN -0.386 nan 8.210 nan 0.000 0.410 325 R N 2.604 123.129 120.500 0.042 0.000 2.585 325 R HA 0.203 4.546 4.340 0.004 0.000 0.275 325 R C 1.227 177.532 176.300 0.009 0.000 1.018 325 R CA 1.205 57.314 56.100 0.015 0.000 1.072 325 R CB 0.303 30.596 30.300 -0.011 0.000 0.953 325 R HN 0.601 nan 8.270 nan 0.000 0.419 326 G N 1.128 109.933 108.800 0.010 0.000 2.267 326 G HA2 -0.360 3.602 3.960 0.004 0.000 0.257 326 G HA3 -0.360 3.602 3.960 0.004 0.000 0.257 326 G C 0.859 175.768 174.900 0.014 0.000 0.998 326 G CA 0.379 45.483 45.100 0.007 0.000 0.620 326 G HN 0.642 nan 8.290 nan 0.000 0.529 327 c N -0.283 118.331 118.600 0.024 0.000 2.810 327 c HA 0.664 5.236 4.570 0.004 0.000 0.283 327 c C 1.118 175.221 174.090 0.023 0.000 1.408 327 c CA 0.403 56.746 56.329 0.024 0.000 1.727 327 c CB -0.068 42.461 42.510 0.031 0.000 2.089 327 c HN 0.504 nan 8.230 nan 0.000 0.608 328 R N -0.086 120.433 120.500 0.031 0.000 2.740 328 R HA 0.619 4.961 4.340 0.004 0.000 0.273 328 R C -0.572 175.752 176.300 0.041 0.000 0.998 328 R CA -0.680 55.441 56.100 0.035 0.000 0.900 328 R CB 0.695 31.020 30.300 0.041 0.000 1.223 328 R HN 0.422 nan 8.270 nan 0.000 0.466 329 L N 0.000 121.246 121.223 0.039 0.000 2.949 329 L HA 0.000 4.342 4.340 0.004 0.000 0.249 329 L CA 0.000 54.865 54.840 0.042 0.000 0.813 329 L CB 0.000 42.092 42.059 0.056 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502