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 1r62_1_A DATA FIRST_RESID 194 DATA SEQUENCE RVTESIHKVA ERVVTLVSME LPDNVRLIRD YDPSLPELAH DPDQIEQVLL DATA SEQUENCE NIVRNALQAL GPEGGEIILR TRTAFQLTLH GERYRLAARI DVEDNGPGIX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXG LGLSIARNLI DQHSGKIEFT SWPGHTEFSV DATA SEQUENCE YLPIRK 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 194 R HA 0.000 nan 4.340 nan 0.000 0.208 194 R C 0.000 176.269 176.300 -0.052 0.000 0.893 194 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 194 R CB 0.000 30.270 30.300 -0.051 0.000 0.687 195 V N 0.224 120.084 119.914 -0.091 0.000 2.716 195 V HA 0.758 4.878 4.120 -0.000 0.000 0.304 195 V C -0.463 175.582 176.094 -0.083 0.000 1.053 195 V CA -0.278 61.967 62.300 -0.091 0.000 0.984 195 V CB 1.787 33.536 31.823 -0.122 0.000 1.021 195 V HN 0.173 nan 8.190 nan 0.000 0.467 196 T N 4.187 118.725 114.554 -0.026 0.000 2.893 196 T HA 0.620 4.970 4.350 -0.000 0.000 0.324 196 T C -0.574 174.151 174.700 0.042 0.000 1.082 196 T CA -0.297 61.822 62.100 0.031 0.000 0.983 196 T CB 0.365 69.253 68.868 0.034 0.000 1.005 196 T HN 0.892 nan 8.240 nan 0.000 0.475 197 E N 1.010 121.272 120.200 0.104 0.000 2.459 197 E HA 0.407 4.756 4.350 -0.000 0.000 0.275 197 E C -0.497 176.191 176.600 0.147 0.000 0.987 197 E CA -0.846 55.618 56.400 0.107 0.000 0.828 197 E CB 1.594 31.337 29.700 0.072 0.000 1.428 197 E HN 0.419 nan 8.360 nan 0.000 0.457 198 S N 0.413 116.158 115.700 0.074 0.000 2.549 198 S HA 0.059 4.528 4.470 -0.000 0.000 0.279 198 S C 1.045 175.595 174.600 -0.084 0.000 1.321 198 S CA -0.358 57.840 58.200 -0.003 0.000 1.054 198 S CB 0.071 63.298 63.200 0.045 0.000 0.899 198 S HN 0.522 nan 8.310 nan 0.000 0.497 199 I N 4.669 125.041 120.570 -0.330 0.000 2.756 199 I HA -0.016 4.154 4.170 -0.000 0.000 0.262 199 I C 1.545 177.393 176.117 -0.448 0.000 1.225 199 I CA 1.494 62.509 61.300 -0.476 0.000 1.472 199 I CB -0.360 37.277 38.000 -0.605 0.000 1.094 199 I HN 0.868 nan 8.210 nan 0.000 0.454 200 H N -0.308 118.622 119.070 -0.233 0.000 2.524 200 H HA -0.037 4.519 4.556 -0.000 0.000 0.282 200 H C 2.058 177.293 175.328 -0.154 0.000 1.016 200 H CA 0.945 56.800 56.048 -0.321 0.000 1.270 200 H CB 0.019 29.570 29.762 -0.353 0.000 1.394 200 H HN 0.284 nan 8.280 nan 0.000 0.568 201 K N 0.059 120.463 120.400 0.006 0.000 2.062 201 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 201 K C 2.029 178.644 176.600 0.025 0.000 1.051 201 K CA 1.081 57.389 56.287 0.035 0.000 0.941 201 K CB 0.065 32.593 32.500 0.046 0.000 0.719 201 K HN 0.076 nan 8.250 nan 0.000 0.440 202 V N 1.388 121.309 119.914 0.011 0.000 2.358 202 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 202 V C 2.310 178.397 176.094 -0.011 0.000 1.047 202 V CA 1.924 64.230 62.300 0.009 0.000 1.035 202 V CB -0.545 31.287 31.823 0.015 0.000 0.658 202 V HN 0.339 nan 8.190 nan 0.000 0.452 203 A N -0.409 122.379 122.820 -0.054 0.000 1.908 203 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 203 A C 2.191 179.827 177.584 0.086 0.000 1.181 203 A CA 1.766 53.795 52.037 -0.014 0.000 0.627 203 A CB -0.406 18.512 19.000 -0.136 0.000 0.818 203 A HN 0.509 nan 8.150 nan 0.000 0.445 204 E N -0.262 119.992 120.200 0.089 0.000 2.152 204 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 204 E C 2.187 178.831 176.600 0.073 0.000 0.983 204 E CA 0.759 57.230 56.400 0.117 0.000 0.818 204 E CB -0.284 29.485 29.700 0.115 0.000 0.758 204 E HN 0.625 nan 8.360 nan 0.000 0.467 205 R N 0.212 120.741 120.500 0.049 0.000 2.092 205 R HA -0.060 4.279 4.340 -0.000 0.000 0.231 205 R C 2.450 178.770 176.300 0.033 0.000 1.119 205 R CA 0.903 57.024 56.100 0.035 0.000 0.970 205 R CB -0.225 30.090 30.300 0.025 0.000 0.864 205 R HN -0.007 nan 8.270 nan 0.000 0.440 206 V N 0.244 120.179 119.914 0.035 0.000 2.358 206 V HA -0.203 3.916 4.120 -0.000 0.000 0.246 206 V C 2.240 178.358 176.094 0.040 0.000 1.047 206 V CA 1.504 63.823 62.300 0.031 0.000 1.035 206 V CB -0.228 31.611 31.823 0.027 0.000 0.658 206 V HN 0.129 nan 8.190 nan 0.000 0.452 207 V N -0.130 119.820 119.914 0.061 0.000 2.343 207 V HA -0.280 3.839 4.120 -0.000 0.000 0.247 207 V C 2.567 178.685 176.094 0.039 0.000 1.051 207 V CA 2.659 64.995 62.300 0.058 0.000 1.036 207 V CB -0.987 30.886 31.823 0.083 0.000 0.654 207 V HN 0.608 nan 8.190 nan 0.000 0.451 208 T N 0.350 114.927 114.554 0.039 0.000 2.708 208 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 208 T C 1.893 176.605 174.700 0.020 0.000 1.037 208 T CA 1.574 63.691 62.100 0.028 0.000 1.146 208 T CB -0.294 68.590 68.868 0.028 0.000 0.865 208 T HN 0.288 nan 8.240 nan 0.000 0.435 209 L N 0.720 121.955 121.223 0.019 0.000 2.017 209 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 209 L C 2.593 179.470 176.870 0.011 0.000 1.073 209 L CA 0.898 55.746 54.840 0.013 0.000 0.745 209 L CB -0.607 41.459 42.059 0.011 0.000 0.894 209 L HN 0.128 nan 8.230 nan 0.000 0.432 210 V N -0.085 119.837 119.914 0.014 0.000 2.867 210 V HA -0.231 3.889 4.120 -0.000 0.000 0.260 210 V C 2.615 178.715 176.094 0.010 0.000 1.099 210 V CA 1.650 63.957 62.300 0.012 0.000 1.122 210 V CB -0.550 31.283 31.823 0.016 0.000 0.708 210 V HN 0.644 nan 8.190 nan 0.000 0.490 211 S N 0.064 115.771 115.700 0.011 0.000 2.419 211 S HA -0.210 4.260 4.470 -0.000 0.000 0.233 211 S C 1.821 176.424 174.600 0.006 0.000 1.016 211 S CA 1.586 59.791 58.200 0.008 0.000 0.974 211 S CB -0.480 62.726 63.200 0.009 0.000 0.786 211 S HN 0.595 nan 8.310 nan 0.000 0.492 212 M N 1.420 121.024 119.600 0.005 0.000 2.492 212 M HA 0.040 4.520 4.480 -0.000 0.000 0.262 212 M C 1.991 178.292 176.300 0.002 0.000 1.090 212 M CA 1.307 56.609 55.300 0.004 0.000 1.110 212 M CB -0.314 32.288 32.600 0.004 0.000 1.407 212 M HN 0.678 nan 8.290 nan 0.000 0.470 213 E N 0.156 120.357 120.200 0.003 0.000 2.562 213 E HA 0.208 4.557 4.350 -0.000 0.000 0.214 213 E C 0.179 176.779 176.600 0.001 0.000 0.979 213 E CA -0.162 56.239 56.400 0.001 0.000 1.002 213 E CB 0.211 29.912 29.700 0.001 0.000 1.048 213 E HN 0.374 nan 8.360 nan 0.000 0.488 214 L N 3.370 124.594 121.223 0.002 0.000 2.418 214 L HA 0.276 4.616 4.340 -0.000 0.000 0.274 214 L C -1.978 174.891 176.870 -0.001 0.000 1.135 214 L CA -1.749 53.091 54.840 0.001 0.000 0.870 214 L CB 0.195 42.255 42.059 0.002 0.000 1.154 214 L HN -0.030 nan 8.230 nan 0.000 0.462 215 P HA 0.014 nan 4.420 nan 0.000 0.270 215 P C 0.209 177.506 177.300 -0.005 0.000 1.223 215 P CA -0.376 62.722 63.100 -0.004 0.000 0.785 215 P CB 0.618 32.315 31.700 -0.006 0.000 0.923 216 D N 0.731 121.128 120.400 -0.005 0.000 2.218 216 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 216 D C 0.821 177.117 176.300 -0.008 0.000 0.976 216 D CA 1.250 55.246 54.000 -0.006 0.000 0.853 216 D CB -0.302 40.495 40.800 -0.005 0.000 0.939 216 D HN 0.479 nan 8.370 nan 0.000 0.481 217 N N 0.279 118.973 118.700 -0.009 0.000 2.320 217 N HA 0.026 4.766 4.740 -0.000 0.000 0.237 217 N C -0.668 174.833 175.510 -0.014 0.000 1.129 217 N CA -0.135 52.908 53.050 -0.012 0.000 0.854 217 N CB 0.433 38.913 38.487 -0.013 0.000 1.083 217 N HN -0.141 nan 8.380 nan 0.000 0.504 218 V N -0.322 119.585 119.914 -0.012 0.000 2.638 218 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 218 V C -0.563 175.525 176.094 -0.010 0.000 1.052 218 V CA -0.956 61.336 62.300 -0.013 0.000 0.885 218 V CB 2.040 33.857 31.823 -0.010 0.000 0.999 218 V HN 0.220 nan 8.190 nan 0.000 0.424 219 R N 3.991 124.484 120.500 -0.012 0.000 2.637 219 R HA 0.792 5.131 4.340 -0.000 0.000 0.291 219 R C -1.461 174.835 176.300 -0.008 0.000 0.963 219 R CA -0.578 55.516 56.100 -0.010 0.000 0.901 219 R CB 1.602 31.894 30.300 -0.012 0.000 1.160 219 R HN 0.689 nan 8.270 nan 0.000 0.457 220 L N 6.007 127.226 121.223 -0.006 0.000 2.298 220 L HA 0.662 5.002 4.340 -0.000 0.000 0.284 220 L C -0.236 176.623 176.870 -0.017 0.000 1.013 220 L CA -0.511 54.328 54.840 -0.003 0.000 0.824 220 L CB 1.170 43.232 42.059 0.006 0.000 1.221 220 L HN 0.812 nan 8.230 nan 0.000 0.418 221 I N 1.613 122.170 120.570 -0.023 0.000 2.693 221 I HA 0.664 4.834 4.170 -0.000 0.000 0.303 221 I C -0.597 175.462 176.117 -0.097 0.000 1.025 221 I CA -0.987 60.280 61.300 -0.055 0.000 1.086 221 I CB 1.850 39.825 38.000 -0.041 0.000 1.268 221 I HN 0.543 nan 8.210 nan 0.000 0.440 222 R N 2.214 122.591 120.500 -0.205 0.000 2.428 222 R HA 0.428 4.768 4.340 -0.000 0.000 0.294 222 R C -1.091 175.004 176.300 -0.341 0.000 1.000 222 R CA -0.654 55.183 56.100 -0.437 0.000 0.960 222 R CB 1.074 30.861 30.300 -0.855 0.000 1.076 222 R HN 0.655 nan 8.270 nan 0.000 0.475 223 D N 2.142 122.382 120.400 -0.267 0.000 2.846 223 D HA 0.125 4.764 4.640 -0.000 0.000 0.279 223 D C -1.176 175.192 176.300 0.114 0.000 1.222 223 D CA -0.337 53.621 54.000 -0.070 0.000 0.769 223 D CB 0.133 40.939 40.800 0.011 0.000 1.299 223 D HN 0.268 nan 8.370 nan 0.000 0.537 224 Y N 0.378 120.677 120.300 -0.002 0.000 2.307 224 Y HA 0.398 4.948 4.550 -0.000 0.000 0.324 224 Y C 0.854 176.748 175.900 -0.010 0.000 1.238 224 Y CA -1.188 56.910 58.100 -0.003 0.000 1.280 224 Y CB 0.695 39.026 38.460 -0.216 0.000 1.248 224 Y HN 0.130 nan 8.280 nan 0.000 0.508 225 D N 2.854 123.395 120.400 0.236 0.000 2.454 225 D HA 0.313 4.953 4.640 -0.000 0.000 0.225 225 D C -2.175 174.199 176.300 0.124 0.000 1.081 225 D CA -2.510 51.578 54.000 0.146 0.000 0.864 225 D CB 1.396 42.279 40.800 0.137 0.000 1.040 225 D HN 0.150 nan 8.370 nan 0.000 0.517 226 P HA -0.103 nan 4.420 nan 0.000 0.223 226 P C 1.036 178.379 177.300 0.072 0.000 1.144 226 P CA 0.803 63.918 63.100 0.024 0.000 0.783 226 P CB 0.204 31.909 31.700 0.007 0.000 0.771 227 S N -1.860 113.891 115.700 0.084 0.000 2.603 227 S HA 0.041 4.511 4.470 -0.000 0.000 0.220 227 S C 0.715 175.362 174.600 0.078 0.000 0.967 227 S CA -0.264 57.985 58.200 0.083 0.000 0.920 227 S CB -0.985 62.273 63.200 0.097 0.000 0.773 227 S HN -0.033 nan 8.310 nan 0.000 0.529 228 L N 3.558 124.836 121.223 0.091 0.000 2.513 228 L HA 0.391 4.731 4.340 -0.000 0.000 0.272 228 L C -2.440 174.442 176.870 0.020 0.000 1.187 228 L CA -1.668 53.194 54.840 0.036 0.000 0.895 228 L CB -0.148 41.930 42.059 0.032 0.000 1.147 228 L HN 0.042 nan 8.230 nan 0.000 0.483 229 P HA 0.176 nan 4.420 nan 0.000 0.274 229 P C -0.942 176.346 177.300 -0.020 0.000 1.246 229 P CA -0.505 62.594 63.100 -0.002 0.000 0.795 229 P CB 0.478 32.175 31.700 -0.004 0.000 1.006 230 E N 0.519 120.721 120.200 0.004 0.000 2.390 230 E HA 0.357 4.707 4.350 -0.000 0.000 0.261 230 E C -0.209 176.402 176.600 0.018 0.000 1.076 230 E CA -0.299 56.107 56.400 0.011 0.000 0.905 230 E CB 0.292 30.014 29.700 0.036 0.000 0.984 230 E HN 0.360 nan 8.360 nan 0.000 0.427 231 L N -2.100 119.152 121.223 0.048 0.000 2.469 231 L HA 0.792 5.132 4.340 -0.000 0.000 0.256 231 L C -0.895 176.111 176.870 0.226 0.000 1.006 231 L CA -1.376 53.511 54.840 0.078 0.000 0.832 231 L CB 1.756 43.814 42.059 -0.001 0.000 1.421 231 L HN 0.489 nan 8.230 nan 0.000 0.410 232 A N 1.980 124.903 122.820 0.172 0.000 2.454 232 A HA 0.660 4.980 4.320 -0.000 0.000 0.260 232 A C -0.355 177.407 177.584 0.297 0.000 1.106 232 A CA 0.266 52.405 52.037 0.169 0.000 0.780 232 A CB -0.456 18.597 19.000 0.089 0.000 1.044 232 A HN 1.077 nan 8.150 nan 0.000 0.498 233 H N 0.614 119.740 119.070 0.094 0.000 2.987 233 H HA 0.338 4.894 4.556 -0.000 0.000 0.316 233 H C -2.112 173.334 175.328 0.196 0.000 1.380 233 H CA -0.997 55.185 56.048 0.224 0.000 1.160 233 H CB 0.922 30.748 29.762 0.107 0.000 1.865 233 H HN 0.468 nan 8.280 nan 0.000 0.521 234 D N 1.877 122.503 120.400 0.377 0.000 2.428 234 D HA 0.235 4.875 4.640 -0.000 0.000 0.221 234 D C -1.790 174.553 176.300 0.072 0.000 1.123 234 D CA -2.038 52.032 54.000 0.115 0.000 0.869 234 D CB 1.437 42.348 40.800 0.185 0.000 1.032 234 D HN 0.199 nan 8.370 nan 0.000 0.506 235 P HA -0.150 nan 4.420 nan 0.000 0.216 235 P C 0.709 178.031 177.300 0.036 0.000 1.154 235 P CA 1.031 64.138 63.100 0.011 0.000 0.865 235 P CB 0.439 32.102 31.700 -0.062 0.000 0.789 236 D N -1.146 119.263 120.400 0.016 0.000 2.123 236 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 236 D C 2.136 178.451 176.300 0.025 0.000 0.992 236 D CA 1.155 55.165 54.000 0.017 0.000 0.833 236 D CB -0.596 40.210 40.800 0.010 0.000 0.954 236 D HN 0.316 nan 8.370 nan 0.000 0.455 237 Q N -0.348 119.483 119.800 0.051 0.000 2.079 237 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 237 Q C 2.064 178.062 176.000 -0.003 0.000 0.974 237 Q CA 0.621 56.457 55.803 0.055 0.000 0.840 237 Q CB 0.092 28.924 28.738 0.158 0.000 0.898 237 Q HN 0.293 nan 8.270 nan 0.000 0.430 238 I N 1.184 121.738 120.570 -0.027 0.000 2.394 238 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 238 I C 2.266 178.351 176.117 -0.053 0.000 1.136 238 I CA 1.301 62.547 61.300 -0.090 0.000 1.425 238 I CB -1.139 36.809 38.000 -0.087 0.000 1.079 238 I HN 0.354 nan 8.210 nan 0.000 0.425 239 E N 0.792 120.983 120.200 -0.015 0.000 2.051 239 E HA -0.313 4.037 4.350 -0.000 0.000 0.192 239 E C 2.164 178.751 176.600 -0.022 0.000 0.991 239 E CA 1.532 57.924 56.400 -0.013 0.000 0.799 239 E CB 0.057 29.758 29.700 0.002 0.000 0.748 239 E HN 0.354 nan 8.360 nan 0.000 0.449 240 Q N 0.378 120.166 119.800 -0.019 0.000 2.124 240 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 240 Q C 2.047 178.022 176.000 -0.042 0.000 0.977 240 Q CA 1.560 57.349 55.803 -0.023 0.000 0.850 240 Q CB -0.204 28.526 28.738 -0.013 0.000 0.901 240 Q HN 0.218 nan 8.270 nan 0.000 0.429 241 V N 0.366 120.248 119.914 -0.054 0.000 2.255 241 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 241 V C 2.298 178.340 176.094 -0.086 0.000 1.051 241 V CA 2.001 64.255 62.300 -0.077 0.000 1.018 241 V CB -0.628 31.137 31.823 -0.096 0.000 0.641 241 V HN 0.403 nan 8.190 nan 0.000 0.445 242 L N -0.975 120.205 121.223 -0.072 0.000 2.093 242 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 242 L C 2.423 179.267 176.870 -0.043 0.000 1.085 242 L CA 1.293 56.099 54.840 -0.058 0.000 0.755 242 L CB -0.543 41.489 42.059 -0.044 0.000 0.904 242 L HN 0.303 nan 8.230 nan 0.000 0.435 243 L N -0.244 120.958 121.223 -0.035 0.000 2.042 243 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 243 L C 2.452 179.299 176.870 -0.039 0.000 1.076 243 L CA 1.204 56.029 54.840 -0.026 0.000 0.749 243 L CB -0.567 41.480 42.059 -0.019 0.000 0.893 243 L HN 0.390 nan 8.230 nan 0.000 0.432 244 N N 0.101 118.766 118.700 -0.058 0.000 2.188 244 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 244 N C 1.887 177.332 175.510 -0.110 0.000 1.018 244 N CA 1.312 54.316 53.050 -0.076 0.000 0.858 244 N CB -0.041 38.393 38.487 -0.088 0.000 0.989 244 N HN 0.355 nan 8.380 nan 0.000 0.426 245 I N 0.414 120.901 120.570 -0.140 0.000 2.286 245 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 245 I C 2.101 178.188 176.117 -0.050 0.000 1.104 245 I CA 0.603 61.790 61.300 -0.189 0.000 1.397 245 I CB -0.148 37.724 38.000 -0.214 0.000 1.072 245 I HN -0.120 nan 8.210 nan 0.000 0.417 246 V N 0.901 120.803 119.914 -0.019 0.000 2.407 246 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 246 V C 2.515 178.618 176.094 0.015 0.000 1.055 246 V CA 1.798 64.108 62.300 0.016 0.000 1.049 246 V CB -0.748 31.084 31.823 0.014 0.000 0.662 246 V HN 0.371 nan 8.190 nan 0.000 0.455 247 R N 0.127 120.624 120.500 -0.005 0.000 2.115 247 R HA -0.157 4.183 4.340 -0.000 0.000 0.230 247 R C 2.211 178.516 176.300 0.008 0.000 1.111 247 R CA 1.646 57.745 56.100 -0.002 0.000 0.976 247 R CB -0.417 29.875 30.300 -0.013 0.000 0.870 247 R HN 0.606 nan 8.270 nan 0.000 0.445 248 N N 0.738 119.443 118.700 0.007 0.000 2.188 248 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 248 N C 1.621 177.184 175.510 0.089 0.000 1.018 248 N CA 1.410 54.485 53.050 0.042 0.000 0.858 248 N CB -0.037 38.472 38.487 0.036 0.000 0.989 248 N HN 0.194 nan 8.380 nan 0.000 0.426 249 A N 0.532 123.414 122.820 0.102 0.000 1.902 249 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 249 A C 2.241 179.855 177.584 0.050 0.000 1.181 249 A CA 0.996 53.095 52.037 0.103 0.000 0.623 249 A CB -0.821 18.240 19.000 0.101 0.000 0.818 249 A HN 0.382 nan 8.150 nan 0.000 0.443 250 L N -0.878 120.365 121.223 0.033 0.000 2.131 250 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 250 L C 2.855 179.733 176.870 0.013 0.000 1.092 250 L CA 1.003 55.853 54.840 0.016 0.000 0.759 250 L CB -0.415 41.650 42.059 0.010 0.000 0.903 250 L HN 0.411 nan 8.230 nan 0.000 0.435 251 Q N -0.351 119.460 119.800 0.020 0.000 2.123 251 Q HA -0.119 4.221 4.340 -0.000 0.000 0.199 251 Q C 2.374 178.383 176.000 0.016 0.000 0.966 251 Q CA 1.592 57.404 55.803 0.015 0.000 0.845 251 Q CB -0.121 28.627 28.738 0.017 0.000 0.907 251 Q HN 0.529 nan 8.270 nan 0.000 0.439 252 A N 0.922 123.759 122.820 0.028 0.000 1.855 252 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 252 A C 2.236 179.820 177.584 -0.001 0.000 1.191 252 A CA 1.013 53.063 52.037 0.022 0.000 0.613 252 A CB -0.859 18.169 19.000 0.046 0.000 0.829 252 A HN 0.324 nan 8.150 nan 0.000 0.442 253 L N -0.972 120.247 121.223 -0.007 0.000 2.043 253 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 253 L C 1.813 178.671 176.870 -0.020 0.000 1.075 253 L CA 0.906 55.731 54.840 -0.025 0.000 0.752 253 L CB -1.472 40.572 42.059 -0.025 0.000 0.891 253 L HN 0.754 nan 8.230 nan 0.000 0.432 254 G N -0.651 108.142 108.800 -0.011 0.000 2.645 254 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 254 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 254 G C -1.770 173.122 174.900 -0.012 0.000 1.322 254 G CA -0.069 45.025 45.100 -0.010 0.000 0.898 254 G HN 0.147 nan 8.290 nan 0.000 0.573 255 P HA 0.002 nan 4.420 nan 0.000 0.219 255 P C 1.605 178.897 177.300 -0.014 0.000 1.146 255 P CA 1.620 64.713 63.100 -0.011 0.000 0.808 255 P CB 0.055 31.749 31.700 -0.010 0.000 0.779 256 E N -0.524 119.665 120.200 -0.018 0.000 2.338 256 E HA 0.010 4.360 4.350 -0.000 0.000 0.197 256 E C 1.455 178.040 176.600 -0.025 0.000 1.007 256 E CA 1.029 57.416 56.400 -0.022 0.000 0.849 256 E CB -0.760 28.924 29.700 -0.027 0.000 0.774 256 E HN 0.202 nan 8.360 nan 0.000 0.506 257 G N 0.176 108.961 108.800 -0.025 0.000 2.645 257 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.246 257 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.246 257 G C 0.426 175.304 174.900 -0.038 0.000 1.322 257 G CA 0.165 45.249 45.100 -0.026 0.000 0.898 257 G HN 0.769 nan 8.290 nan 0.000 0.573 258 G N -1.589 107.189 108.800 -0.037 0.000 2.439 258 G HA2 0.554 4.514 3.960 -0.000 0.000 0.186 258 G HA3 0.554 4.514 3.960 -0.000 0.000 0.186 258 G C -0.836 174.039 174.900 -0.042 0.000 1.260 258 G CA 0.852 45.922 45.100 -0.051 0.000 1.020 258 G HN 1.445 nan 8.290 nan 0.000 0.470 259 E N -0.491 119.677 120.200 -0.053 0.000 2.293 259 E HA 0.675 5.025 4.350 -0.000 0.000 0.270 259 E C -1.259 175.326 176.600 -0.024 0.000 0.879 259 E CA -0.793 55.587 56.400 -0.033 0.000 0.756 259 E CB 1.961 31.645 29.700 -0.028 0.000 1.208 259 E HN 0.444 nan 8.360 nan 0.000 0.428 260 I N 5.062 125.630 120.570 -0.004 0.000 2.436 260 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 260 I C -0.540 175.593 176.117 0.026 0.000 1.010 260 I CA -0.769 60.540 61.300 0.015 0.000 1.098 260 I CB 1.649 39.661 38.000 0.021 0.000 1.266 260 I HN 0.447 nan 8.210 nan 0.000 0.434 261 I N 6.657 127.254 120.570 0.046 0.000 2.378 261 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 261 I C -0.785 175.374 176.117 0.070 0.000 0.992 261 I CA -0.765 60.565 61.300 0.051 0.000 1.154 261 I CB 1.919 39.962 38.000 0.072 0.000 1.315 261 I HN 0.316 nan 8.210 nan 0.000 0.448 262 L N 8.026 129.293 121.223 0.072 0.000 2.264 262 L HA 0.471 4.811 4.340 -0.000 0.000 0.287 262 L C -0.243 176.735 176.870 0.180 0.000 1.039 262 L CA 0.012 54.929 54.840 0.128 0.000 0.829 262 L CB 0.533 42.693 42.059 0.167 0.000 1.211 262 L HN 0.568 nan 8.230 nan 0.000 0.427 263 R N 2.714 123.307 120.500 0.156 0.000 2.711 263 R HA 0.801 5.141 4.340 -0.000 0.000 0.284 263 R C -1.030 175.362 176.300 0.154 0.000 0.968 263 R CA -0.260 55.944 56.100 0.172 0.000 0.924 263 R CB 1.537 31.898 30.300 0.103 0.000 1.162 263 R HN 0.732 nan 8.270 nan 0.000 0.465 264 T N 0.907 115.585 114.554 0.206 0.000 2.876 264 T HA 0.670 5.020 4.350 -0.000 0.000 0.289 264 T C -0.664 174.092 174.700 0.093 0.000 1.014 264 T CA -1.042 61.118 62.100 0.100 0.000 0.986 264 T CB 1.785 70.717 68.868 0.107 0.000 1.021 264 T HN 0.414 nan 8.240 nan 0.000 0.458 265 R N 1.172 121.682 120.500 0.017 0.000 2.643 265 R HA 0.478 4.818 4.340 -0.000 0.000 0.269 265 R C -0.905 175.380 176.300 -0.026 0.000 1.037 265 R CA -0.679 55.438 56.100 0.029 0.000 0.894 265 R CB 1.965 32.288 30.300 0.039 0.000 1.238 265 R HN 0.846 nan 8.270 nan 0.000 0.459 266 T N 1.309 115.845 114.554 -0.029 0.000 2.907 266 T HA 0.484 4.834 4.350 -0.000 0.000 0.298 266 T C -0.107 174.458 174.700 -0.224 0.000 1.017 266 T CA -0.160 61.823 62.100 -0.196 0.000 1.118 266 T CB 1.003 69.697 68.868 -0.291 0.000 0.948 266 T HN 0.559 nan 8.240 nan 0.000 0.531 267 A N 3.197 125.836 122.820 -0.303 0.000 2.311 267 A HA 0.725 5.045 4.320 -0.000 0.000 0.306 267 A C -0.829 176.593 177.584 -0.270 0.000 1.189 267 A CA -0.723 51.243 52.037 -0.119 0.000 0.791 267 A CB 0.288 19.342 19.000 0.091 0.000 1.172 267 A HN 0.690 nan 8.150 nan 0.000 0.481 268 F N 0.880 120.866 119.950 0.060 0.000 2.399 268 F HA 0.444 4.971 4.527 -0.000 0.000 0.334 268 F C 1.128 176.955 175.800 0.045 0.000 1.097 268 F CA 0.030 58.061 58.000 0.051 0.000 1.076 268 F CB 1.258 40.280 39.000 0.037 0.000 1.162 268 F HN 0.754 nan 8.300 nan 0.000 0.495 269 Q N 1.165 121.091 119.800 0.210 0.000 2.439 269 Q HA -0.231 4.109 4.340 -0.000 0.000 0.325 269 Q C -1.033 175.022 176.000 0.092 0.000 1.372 269 Q CA 0.109 55.995 55.803 0.137 0.000 0.909 269 Q CB -1.217 27.593 28.738 0.120 0.000 1.167 269 Q HN 0.523 nan 8.270 nan 0.000 0.418 270 L N 0.116 121.388 121.223 0.081 0.000 2.289 270 L HA 0.370 4.710 4.340 -0.000 0.000 0.285 270 L C 0.040 176.923 176.870 0.021 0.000 1.049 270 L CA 0.285 55.121 54.840 -0.008 0.000 0.804 270 L CB 1.761 43.777 42.059 -0.071 0.000 1.195 270 L HN 0.035 nan 8.230 nan 0.000 0.428 271 T N 6.476 121.000 114.554 -0.049 0.000 2.806 271 T HA 0.549 4.899 4.350 -0.000 0.000 0.290 271 T C -0.384 174.252 174.700 -0.108 0.000 0.966 271 T CA -0.100 61.997 62.100 -0.004 0.000 1.060 271 T CB 0.334 69.188 68.868 -0.023 0.000 0.927 271 T HN 0.422 nan 8.240 nan 0.000 0.485 272 L N 4.344 125.553 121.223 -0.024 0.000 2.406 272 L HA 0.409 4.749 4.340 -0.000 0.000 0.272 272 L C -0.091 176.768 176.870 -0.018 0.000 0.980 272 L CA -1.027 53.689 54.840 -0.207 0.000 0.831 272 L CB 1.150 42.990 42.059 -0.365 0.000 1.253 272 L HN 0.803 nan 8.230 nan 0.000 0.406 273 H N 2.427 121.520 119.070 0.039 0.000 2.677 273 H HA -0.195 4.361 4.556 -0.000 0.000 0.321 273 H C 1.283 176.652 175.328 0.068 0.000 1.171 273 H CA 0.920 57.001 56.048 0.055 0.000 1.139 273 H CB -1.058 28.744 29.762 0.065 0.000 1.515 273 H HN 1.114 nan 8.280 nan 0.000 0.423 274 G N -0.072 108.784 108.800 0.094 0.000 2.189 274 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.267 274 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.267 274 G C 0.064 175.014 174.900 0.083 0.000 0.975 274 G CA 0.782 45.928 45.100 0.077 0.000 0.644 274 G HN 0.606 nan 8.290 nan 0.000 0.537 275 E N -0.414 119.867 120.200 0.135 0.000 2.238 275 E HA 0.505 4.855 4.350 -0.000 0.000 0.267 275 E C -0.065 176.627 176.600 0.153 0.000 0.887 275 E CA -0.979 55.482 56.400 0.101 0.000 0.769 275 E CB 1.781 31.518 29.700 0.063 0.000 1.187 275 E HN 0.238 nan 8.360 nan 0.000 0.416 276 R N 2.550 123.083 120.500 0.055 0.000 2.254 276 R HA 0.222 4.561 4.340 -0.000 0.000 0.318 276 R C -1.206 175.122 176.300 0.048 0.000 1.031 276 R CA -0.281 55.877 56.100 0.096 0.000 0.905 276 R CB 0.411 30.738 30.300 0.044 0.000 1.050 276 R HN 0.447 nan 8.270 nan 0.000 0.456 277 Y N 2.927 123.228 120.300 0.002 0.000 2.342 277 Y HA 0.255 4.805 4.550 -0.000 0.000 0.334 277 Y C 1.389 177.299 175.900 0.017 0.000 1.067 277 Y CA -0.673 57.432 58.100 0.009 0.000 1.128 277 Y CB 1.565 40.027 38.460 0.003 0.000 1.200 277 Y HN 0.556 nan 8.280 nan 0.000 0.464 278 R N 1.671 122.244 120.500 0.122 0.000 2.096 278 R HA 0.043 4.383 4.340 -0.000 0.000 0.235 278 R C -0.536 175.830 176.300 0.110 0.000 1.127 278 R CA 1.140 57.310 56.100 0.118 0.000 0.968 278 R CB 0.043 30.395 30.300 0.087 0.000 0.861 278 R HN 0.491 nan 8.270 nan 0.000 0.440 279 L N -0.600 120.673 121.223 0.084 0.000 2.464 279 L HA 0.601 4.941 4.340 -0.000 0.000 0.266 279 L C -1.136 175.725 176.870 -0.015 0.000 0.965 279 L CA -0.854 53.957 54.840 -0.048 0.000 0.833 279 L CB 2.276 44.294 42.059 -0.068 0.000 1.296 279 L HN -0.028 nan 8.230 nan 0.000 0.405 280 A N 2.055 124.816 122.820 -0.098 0.000 2.566 280 A HA 0.958 5.278 4.320 -0.000 0.000 0.292 280 A C -1.285 176.244 177.584 -0.091 0.000 1.112 280 A CA -0.468 51.530 52.037 -0.064 0.000 0.707 280 A CB 1.936 20.917 19.000 -0.032 0.000 1.302 280 A HN 0.729 nan 8.150 nan 0.000 0.409 281 A N 0.716 123.487 122.820 -0.082 0.000 2.288 281 A HA 0.721 5.041 4.320 -0.000 0.000 0.320 281 A C 0.024 177.527 177.584 -0.134 0.000 1.217 281 A CA -0.517 51.444 52.037 -0.127 0.000 0.840 281 A CB 0.462 19.354 19.000 -0.181 0.000 1.179 281 A HN 0.860 nan 8.150 nan 0.000 0.504 282 R N 2.699 123.094 120.500 -0.173 0.000 2.295 282 R HA 0.591 4.931 4.340 -0.000 0.000 0.324 282 R C -1.752 174.379 176.300 -0.281 0.000 0.968 282 R CA -0.468 55.409 56.100 -0.372 0.000 0.837 282 R CB 0.491 30.600 30.300 -0.317 0.000 1.133 282 R HN 0.573 nan 8.270 nan 0.000 0.450 283 I N 4.296 124.680 120.570 -0.310 0.000 2.382 283 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 283 I C -0.646 175.391 176.117 -0.132 0.000 1.002 283 I CA -0.453 60.742 61.300 -0.175 0.000 1.135 283 I CB 1.775 39.676 38.000 -0.165 0.000 1.288 283 I HN 0.470 nan 8.210 nan 0.000 0.448 284 D N 5.633 126.004 120.400 -0.048 0.000 2.198 284 D HA 0.522 5.161 4.640 -0.000 0.000 0.247 284 D C -0.649 175.691 176.300 0.068 0.000 1.010 284 D CA -0.338 53.670 54.000 0.013 0.000 0.880 284 D CB 2.888 43.712 40.800 0.039 0.000 1.209 284 D HN 0.082 nan 8.370 nan 0.000 0.451 285 V N 1.608 121.588 119.914 0.110 0.000 2.357 285 V HA 0.195 4.314 4.120 -0.000 0.000 0.281 285 V C -0.098 176.079 176.094 0.137 0.000 1.015 285 V CA -0.632 61.742 62.300 0.123 0.000 0.827 285 V CB 1.467 33.374 31.823 0.140 0.000 1.018 285 V HN 0.447 nan 8.190 nan 0.000 0.432 286 E N 3.808 124.072 120.200 0.106 0.000 2.171 286 E HA 0.549 4.899 4.350 -0.000 0.000 0.271 286 E C -1.374 175.251 176.600 0.040 0.000 0.916 286 E CA -0.625 55.824 56.400 0.082 0.000 0.774 286 E CB 1.769 31.561 29.700 0.154 0.000 1.128 286 E HN 0.849 nan 8.360 nan 0.000 0.403 287 D N 2.538 122.922 120.400 -0.027 0.000 2.342 287 D HA 0.390 5.030 4.640 -0.000 0.000 0.243 287 D C -1.161 175.021 176.300 -0.197 0.000 1.019 287 D CA -0.777 53.183 54.000 -0.067 0.000 0.864 287 D CB 1.147 41.925 40.800 -0.038 0.000 1.315 287 D HN 0.186 nan 8.370 nan 0.000 0.468 288 N N -0.166 118.400 118.700 -0.224 0.000 2.399 288 N HA 0.736 5.476 4.740 -0.000 0.000 0.284 288 N C -0.862 174.501 175.510 -0.246 0.000 1.025 288 N CA -0.724 52.084 53.050 -0.403 0.000 0.885 288 N CB 2.295 40.571 38.487 -0.353 0.000 1.339 288 N HN 0.700 nan 8.380 nan 0.000 0.487 289 G N 1.152 109.807 108.800 -0.242 0.000 2.755 289 G HA2 0.379 4.339 3.960 -0.000 0.000 0.297 289 G HA3 0.379 4.339 3.960 -0.000 0.000 0.297 289 G C -2.374 172.455 174.900 -0.119 0.000 1.441 289 G CA -1.013 44.001 45.100 -0.143 0.000 0.964 289 G HN 0.204 nan 8.290 nan 0.000 0.540 290 P HA -0.027 nan 4.420 nan 0.000 0.216 290 P C 1.754 179.023 177.300 -0.053 0.000 1.150 290 P CA 1.693 64.756 63.100 -0.061 0.000 0.843 290 P CB 0.372 32.045 31.700 -0.044 0.000 0.787 291 G N -1.819 106.951 108.800 -0.049 0.000 3.314 291 G HA2 0.358 4.318 3.960 -0.000 0.000 0.238 291 G HA3 0.358 4.318 3.960 -0.000 0.000 0.238 291 G C 0.214 175.088 174.900 -0.043 0.000 1.184 291 G CA -0.214 44.864 45.100 -0.038 0.000 0.806 291 G HN 0.158 nan 8.290 nan 0.000 0.536 314 L N 2.558 123.768 121.223 -0.021 0.000 2.083 314 L HA 0.175 4.515 4.340 -0.000 0.000 0.209 314 L C 2.564 179.415 176.870 -0.030 0.000 1.083 314 L CA 3.344 58.171 54.840 -0.021 0.000 0.752 314 L CB -0.604 41.445 42.059 -0.016 0.000 0.899 314 L HN 0.766 nan 8.230 nan 0.000 0.433 315 G N -0.480 108.298 108.800 -0.038 0.000 2.440 315 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.218 315 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.218 315 G C 1.548 176.402 174.900 -0.076 0.000 1.154 315 G CA 1.028 46.097 45.100 -0.051 0.000 0.767 315 G HN 0.373 nan 8.290 nan 0.000 0.552 316 L N 0.955 122.126 121.223 -0.088 0.000 2.093 316 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 316 L C 3.060 179.883 176.870 -0.078 0.000 1.085 316 L CA 1.654 56.418 54.840 -0.126 0.000 0.755 316 L CB -0.400 41.586 42.059 -0.120 0.000 0.904 316 L HN 0.166 nan 8.230 nan 0.000 0.435 317 S N -0.653 115.020 115.700 -0.044 0.000 2.368 317 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 317 S C 1.995 176.583 174.600 -0.019 0.000 1.029 317 S CA 1.297 59.484 58.200 -0.022 0.000 0.988 317 S CB -0.278 62.914 63.200 -0.013 0.000 0.838 317 S HN 0.359 nan 8.310 nan 0.000 0.462 318 I N 1.672 122.227 120.570 -0.026 0.000 2.179 318 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 318 I C 2.717 178.820 176.117 -0.023 0.000 1.088 318 I CA 1.109 62.398 61.300 -0.019 0.000 1.357 318 I CB -0.499 37.488 38.000 -0.022 0.000 1.051 318 I HN 0.271 nan 8.210 nan 0.000 0.409 319 A N 0.885 123.675 122.820 -0.049 0.000 1.908 319 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 319 A C 2.396 179.959 177.584 -0.034 0.000 1.181 319 A CA 1.491 53.491 52.037 -0.062 0.000 0.627 319 A CB -0.577 18.351 19.000 -0.122 0.000 0.818 319 A HN 0.317 nan 8.150 nan 0.000 0.445 320 R N -0.432 120.054 120.500 -0.025 0.000 2.073 320 R HA -0.151 4.188 4.340 -0.000 0.000 0.234 320 R C 2.283 178.605 176.300 0.035 0.000 1.134 320 R CA 1.444 57.552 56.100 0.013 0.000 0.952 320 R CB -0.606 29.707 30.300 0.022 0.000 0.850 320 R HN 0.759 nan 8.270 nan 0.000 0.433 321 N N 1.201 119.917 118.700 0.027 0.000 2.120 321 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 321 N C 1.903 177.446 175.510 0.056 0.000 1.024 321 N CA 1.010 54.082 53.050 0.036 0.000 0.852 321 N CB 0.054 38.555 38.487 0.023 0.000 1.003 321 N HN 0.169 nan 8.380 nan 0.000 0.424 322 L N 0.717 121.972 121.223 0.054 0.000 2.083 322 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 322 L C 2.312 179.278 176.870 0.160 0.000 1.083 322 L CA 0.539 55.439 54.840 0.099 0.000 0.752 322 L CB -0.276 41.816 42.059 0.056 0.000 0.899 322 L HN 0.237 nan 8.230 nan 0.000 0.433 323 I N -0.235 120.385 120.570 0.084 0.000 2.353 323 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 323 I C 2.109 178.320 176.117 0.157 0.000 1.119 323 I CA 1.313 62.668 61.300 0.092 0.000 1.417 323 I CB -1.003 37.023 38.000 0.044 0.000 1.078 323 I HN 0.267 nan 8.210 nan 0.000 0.421 324 D N 0.576 121.053 120.400 0.129 0.000 2.144 324 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 324 D C 2.155 178.504 176.300 0.081 0.000 0.984 324 D CA 0.957 55.029 54.000 0.120 0.000 0.834 324 D CB -0.105 40.744 40.800 0.081 0.000 0.955 324 D HN 0.446 nan 8.370 nan 0.000 0.465 325 Q N -0.463 119.390 119.800 0.089 0.000 2.226 325 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 325 Q C 1.070 177.050 176.000 -0.033 0.000 0.975 325 Q CA 0.966 56.783 55.803 0.023 0.000 0.866 325 Q CB -0.070 28.684 28.738 0.027 0.000 0.915 325 Q HN 0.477 nan 8.270 nan 0.000 0.440 326 H N -1.096 117.990 119.070 0.027 0.000 2.526 326 H HA 0.183 4.739 4.556 -0.000 0.000 0.274 326 H C 0.198 175.551 175.328 0.041 0.000 0.999 326 H CA 0.254 56.322 56.048 0.033 0.000 1.157 326 H CB 0.613 30.395 29.762 0.033 0.000 1.407 326 H HN 0.040 nan 8.280 nan 0.000 0.568 327 S N -0.708 115.072 115.700 0.133 0.000 3.635 327 S HA -0.175 4.294 4.470 -0.000 0.000 0.328 327 S C 1.008 175.757 174.600 0.249 0.000 1.135 327 S CA 0.468 58.758 58.200 0.150 0.000 0.942 327 S CB -1.447 61.813 63.200 0.101 0.000 0.930 327 S HN 0.840 nan 8.310 nan 0.000 0.512 328 G N 0.615 109.546 108.800 0.218 0.000 2.857 328 G HA2 0.778 4.738 3.960 -0.000 0.000 0.217 328 G HA3 0.778 4.738 3.960 -0.000 0.000 0.217 328 G C -0.570 174.380 174.900 0.083 0.000 1.357 328 G CA -0.304 44.854 45.100 0.095 0.000 1.033 328 G HN 0.581 nan 8.290 nan 0.000 0.571 329 K N -1.800 118.637 120.400 0.062 0.000 2.555 329 K HA 0.674 4.994 4.320 -0.000 0.000 0.279 329 K C -1.777 174.928 176.600 0.175 0.000 0.986 329 K CA -0.881 55.444 56.287 0.065 0.000 0.880 329 K CB 1.990 34.451 32.500 -0.066 0.000 1.474 329 K HN 0.360 nan 8.250 nan 0.000 0.433 330 I N 1.354 122.026 120.570 0.170 0.000 2.499 330 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 330 I C -0.881 175.398 176.117 0.270 0.000 1.048 330 I CA -0.716 60.718 61.300 0.223 0.000 1.062 330 I CB 2.205 40.308 38.000 0.172 0.000 1.238 330 I HN 0.636 nan 8.210 nan 0.000 0.426 331 E N 4.963 125.359 120.200 0.326 0.000 2.256 331 E HA 0.514 4.864 4.350 -0.000 0.000 0.267 331 E C -1.594 175.185 176.600 0.299 0.000 0.892 331 E CA -0.768 55.803 56.400 0.284 0.000 0.775 331 E CB 3.395 33.242 29.700 0.244 0.000 1.207 331 E HN 0.356 nan 8.360 nan 0.000 0.420 332 F N 1.039 121.014 119.950 0.043 0.000 2.532 332 F HA 0.586 5.112 4.527 -0.000 0.000 0.321 332 F C -0.475 175.273 175.800 -0.086 0.000 1.089 332 F CA -0.124 57.771 58.000 -0.174 0.000 0.926 332 F CB 2.140 40.929 39.000 -0.351 0.000 1.168 332 F HN 0.383 nan 8.300 nan 0.000 0.459 333 T N 2.500 116.414 114.554 -1.068 0.000 2.792 333 T HA 0.729 5.079 4.350 -0.000 0.000 0.303 333 T C -1.633 172.624 174.700 -0.738 0.000 1.310 333 T CA -0.253 61.483 62.100 -0.607 0.000 1.007 333 T CB 1.274 70.059 68.868 -0.139 0.000 1.335 333 T HN 0.988 nan 8.240 nan 0.000 0.504 334 S N 0.527 116.106 115.700 -0.202 0.000 2.565 334 S HA 0.865 5.335 4.470 -0.000 0.000 0.269 334 S C -1.788 172.954 174.600 0.237 0.000 1.153 334 S CA -0.953 57.177 58.200 -0.117 0.000 0.835 334 S CB 1.319 64.433 63.200 -0.145 0.000 1.122 334 S HN 1.164 nan 8.310 nan 0.000 0.462 335 W N -1.539 119.724 121.300 -0.063 0.000 3.005 335 W HA 0.718 5.378 4.660 -0.000 0.000 0.343 335 W C -3.499 173.044 176.519 0.040 0.000 1.243 335 W CA -2.164 55.160 57.345 -0.035 0.000 1.186 335 W CB -0.511 28.895 29.460 -0.091 0.000 1.453 335 W HN 0.550 nan 8.180 nan 0.000 0.575 336 P HA 0.101 nan 4.420 nan 0.000 0.252 336 P C 0.936 178.301 177.300 0.108 0.000 1.136 336 P CA 3.018 66.196 63.100 0.130 0.000 0.778 336 P CB -0.187 31.617 31.700 0.174 0.000 0.722 337 G N 1.721 110.504 108.800 -0.028 0.000 2.155 337 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 337 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 337 G C 0.068 174.704 174.900 -0.441 0.000 0.983 337 G CA -0.209 44.797 45.100 -0.157 0.000 0.676 337 G HN 0.726 nan 8.290 nan 0.000 0.528 338 H N -0.758 117.951 119.070 -0.602 0.000 2.961 338 H HA 0.653 5.209 4.556 -0.000 0.000 0.371 338 H C -0.262 174.560 175.328 -0.843 0.000 1.190 338 H CA 0.010 55.519 56.048 -0.898 0.000 1.138 338 H CB 2.295 30.967 29.762 -1.817 0.000 1.816 338 H HN 0.527 nan 8.280 nan 0.000 0.551 339 T N -1.037 113.200 114.554 -0.529 0.000 2.933 339 T HA 0.462 4.812 4.350 -0.000 0.000 0.305 339 T C -0.790 173.680 174.700 -0.382 0.000 1.092 339 T CA -1.007 60.831 62.100 -0.436 0.000 1.008 339 T CB 3.166 71.971 68.868 -0.105 0.000 1.102 339 T HN 0.713 nan 8.240 nan 0.000 0.469 340 E N 1.850 121.759 120.200 -0.485 0.000 2.321 340 E HA 0.535 4.884 4.350 -0.000 0.000 0.278 340 E C -1.864 174.590 176.600 -0.243 0.000 0.902 340 E CA -0.836 55.449 56.400 -0.193 0.000 0.758 340 E CB 1.693 31.425 29.700 0.053 0.000 1.213 340 E HN 0.562 nan 8.360 nan 0.000 0.426 341 F N 1.709 121.697 119.950 0.064 0.000 2.436 341 F HA 0.399 4.926 4.527 -0.000 0.000 0.340 341 F C -0.059 175.765 175.800 0.041 0.000 1.113 341 F CA -0.295 57.782 58.000 0.129 0.000 1.022 341 F CB 2.239 41.333 39.000 0.157 0.000 1.128 341 F HN 0.219 nan 8.300 nan 0.000 0.466 342 S N 2.826 118.662 115.700 0.226 0.000 2.530 342 S HA 0.571 5.041 4.470 -0.000 0.000 0.322 342 S C -0.762 173.798 174.600 -0.067 0.000 1.085 342 S CA -0.693 57.507 58.200 -0.001 0.000 1.096 342 S CB 1.406 64.585 63.200 -0.036 0.000 0.988 342 S HN 0.267 nan 8.310 nan 0.000 0.466 343 V N 4.524 124.318 119.914 -0.199 0.000 2.394 343 V HA 0.423 4.543 4.120 -0.000 0.000 0.282 343 V C -1.176 174.712 176.094 -0.344 0.000 1.031 343 V CA -0.517 61.690 62.300 -0.155 0.000 0.881 343 V CB 0.485 32.239 31.823 -0.116 0.000 0.982 343 V HN 0.795 nan 8.190 nan 0.000 0.451 344 Y N 4.981 125.249 120.300 -0.054 0.000 2.364 344 Y HA 0.696 5.246 4.550 -0.000 0.000 0.340 344 Y C -0.084 175.747 175.900 -0.115 0.000 0.975 344 Y CA -0.694 57.351 58.100 -0.092 0.000 1.089 344 Y CB 1.679 40.078 38.460 -0.100 0.000 1.192 344 Y HN 0.403 nan 8.280 nan 0.000 0.454 345 L N 6.160 127.380 121.223 -0.006 0.000 2.362 345 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 345 L C -2.482 174.344 176.870 -0.073 0.000 0.998 345 L CA -2.290 52.521 54.840 -0.048 0.000 0.820 345 L CB 2.483 44.479 42.059 -0.105 0.000 1.270 345 L HN 0.380 nan 8.230 nan 0.000 0.415 346 P HA 0.206 nan 4.420 nan 0.000 0.271 346 P C 0.044 177.348 177.300 0.007 0.000 1.218 346 P CA -0.053 62.967 63.100 -0.135 0.000 0.780 346 P CB 1.999 33.561 31.700 -0.229 0.000 0.901 347 I N 0.830 121.430 120.570 0.050 0.000 3.518 347 I HA 0.226 4.395 4.170 -0.000 0.000 0.260 347 I C 1.229 177.405 176.117 0.098 0.000 1.148 347 I CA 0.183 61.512 61.300 0.048 0.000 1.440 347 I CB 0.407 38.404 38.000 -0.006 0.000 1.485 347 I HN 0.268 nan 8.210 nan 0.000 0.456 348 R N 1.852 122.433 120.500 0.135 0.000 2.510 348 R HA 0.321 4.660 4.340 -0.000 0.000 0.294 348 R C -0.699 175.693 176.300 0.154 0.000 1.056 348 R CA -0.508 55.665 56.100 0.122 0.000 0.918 348 R CB 2.003 32.344 30.300 0.067 0.000 1.187 348 R HN -0.059 nan 8.270 nan 0.000 0.437 349 K N 0.000 120.435 120.400 0.059 0.000 2.780 349 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 349 K CA 0.000 56.142 56.287 -0.243 0.000 0.838 349 K CB 0.000 32.226 32.500 -0.457 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543