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 1ohp_1_B DATA FIRST_RESID 201 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVENPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.259 176.300 -0.068 0.000 1.140 201 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 201 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 202 N N 3.529 122.193 118.700 -0.061 0.000 2.402 202 N HA 0.198 4.986 4.740 0.080 0.000 0.252 202 N C -0.482 174.974 175.510 -0.090 0.000 1.118 202 N CA 0.278 53.273 53.050 -0.091 0.000 0.945 202 N CB 1.202 39.615 38.487 -0.122 0.000 1.147 202 N HN 0.698 nan 8.380 nan 0.000 0.495 203 T N 0.046 114.559 114.554 -0.069 0.000 2.868 203 T HA 0.223 4.620 4.350 0.080 0.000 0.292 203 T C -1.655 172.998 174.700 -0.079 0.000 1.028 203 T CA -1.375 60.691 62.100 -0.055 0.000 1.059 203 T CB 1.464 70.312 68.868 -0.033 0.000 0.991 203 T HN 0.136 nan 8.240 nan 0.000 0.531 204 P HA -0.013 nan 4.420 nan 0.000 0.218 204 P C 1.221 178.463 177.300 -0.095 0.000 1.149 204 P CA 0.802 63.847 63.100 -0.091 0.000 0.817 204 P CB 0.074 31.739 31.700 -0.059 0.000 0.785 205 E N -1.833 118.331 120.200 -0.060 0.000 2.110 205 E HA -0.218 4.179 4.350 0.080 0.000 0.193 205 E C 1.993 178.560 176.600 -0.055 0.000 0.988 205 E CA 1.151 57.521 56.400 -0.050 0.000 0.804 205 E CB -0.906 28.780 29.700 -0.024 0.000 0.745 205 E HN 0.415 nan 8.360 nan 0.000 0.458 206 H N -0.030 118.956 119.070 -0.140 0.000 2.299 206 H HA 0.032 4.638 4.556 0.083 0.000 0.302 206 H C 1.820 177.016 175.328 -0.219 0.000 1.078 206 H CA 1.801 57.755 56.048 -0.156 0.000 1.323 206 H CB -0.050 29.610 29.762 -0.170 0.000 1.381 206 H HN 0.068 nan 8.280 nan 0.000 0.498 207 M N -0.561 118.750 119.600 -0.481 0.000 2.159 207 M HA -0.157 4.371 4.480 0.080 0.000 0.263 207 M C 2.091 178.211 176.300 -0.300 0.000 1.063 207 M CA 1.938 56.839 55.300 -0.666 0.000 1.110 207 M CB -0.146 32.008 32.600 -0.744 0.000 1.374 207 M HN 0.306 nan 8.290 nan 0.000 0.411 208 T N 0.811 115.227 114.554 -0.231 0.000 2.777 208 T HA -0.045 4.353 4.350 0.080 0.000 0.266 208 T C 1.940 176.531 174.700 -0.181 0.000 1.040 208 T CA 1.459 63.451 62.100 -0.179 0.000 1.141 208 T CB -0.269 68.523 68.868 -0.127 0.000 0.868 208 T HN 0.494 nan 8.240 nan 0.000 0.444 209 A N 0.983 123.697 122.820 -0.176 0.000 1.902 209 A HA -0.052 4.316 4.320 0.080 0.000 0.217 209 A C 2.563 180.055 177.584 -0.152 0.000 1.181 209 A CA 1.301 53.252 52.037 -0.142 0.000 0.623 209 A CB -1.011 17.924 19.000 -0.108 0.000 0.818 209 A HN 0.353 nan 8.150 nan 0.000 0.443 210 V N -0.456 119.333 119.914 -0.209 0.000 2.343 210 V HA -0.219 3.949 4.120 0.080 0.000 0.247 210 V C 2.570 178.643 176.094 -0.035 0.000 1.051 210 V CA 1.916 64.156 62.300 -0.099 0.000 1.036 210 V CB -0.653 31.165 31.823 -0.009 0.000 0.654 210 V HN 0.377 nan 8.190 nan 0.000 0.451 211 V N -0.444 119.385 119.914 -0.141 0.000 2.343 211 V HA -0.331 3.837 4.120 0.080 0.000 0.247 211 V C 2.450 178.345 176.094 -0.331 0.000 1.051 211 V CA 2.110 64.149 62.300 -0.435 0.000 1.036 211 V CB -0.680 30.660 31.823 -0.805 0.000 0.654 211 V HN 0.591 nan 8.190 nan 0.000 0.451 212 Q N -0.657 119.006 119.800 -0.229 0.000 2.084 212 Q HA -0.169 4.219 4.340 0.080 0.000 0.202 212 Q C 2.540 178.487 176.000 -0.088 0.000 0.978 212 Q CA 1.302 57.013 55.803 -0.154 0.000 0.844 212 Q CB -0.203 28.466 28.738 -0.115 0.000 0.898 212 Q HN 0.531 nan 8.270 nan 0.000 0.426 213 R N -0.332 120.133 120.500 -0.057 0.000 2.092 213 R HA -0.155 4.233 4.340 0.080 0.000 0.231 213 R C 2.107 178.412 176.300 0.009 0.000 1.119 213 R CA 1.174 57.260 56.100 -0.023 0.000 0.970 213 R CB -0.575 29.716 30.300 -0.015 0.000 0.864 213 R HN 0.367 nan 8.270 nan 0.000 0.440 214 Y N 1.683 121.921 120.300 -0.103 0.000 2.114 214 Y HA -0.234 4.361 4.550 0.074 0.000 0.284 214 Y C 2.288 178.146 175.900 -0.069 0.000 1.143 214 Y CA 1.385 59.446 58.100 -0.066 0.000 1.135 214 Y CB -0.408 38.063 38.460 0.019 0.000 0.980 214 Y HN -0.266 nan 8.280 nan 0.000 0.499 215 V N 0.512 120.377 119.914 -0.080 0.000 2.343 215 V HA -0.336 3.832 4.120 0.080 0.000 0.247 215 V C 2.673 178.698 176.094 -0.116 0.000 1.051 215 V CA 1.861 64.074 62.300 -0.145 0.000 1.036 215 V CB -1.577 30.182 31.823 -0.106 0.000 0.654 215 V HN 0.589 nan 8.190 nan 0.000 0.451 216 A N -0.112 122.658 122.820 -0.083 0.000 1.902 216 A HA -0.100 4.267 4.320 0.080 0.000 0.217 216 A C 2.418 179.959 177.584 -0.071 0.000 1.181 216 A CA 2.038 54.039 52.037 -0.059 0.000 0.623 216 A CB -0.756 18.218 19.000 -0.044 0.000 0.818 216 A HN 0.569 nan 8.150 nan 0.000 0.443 217 A N -0.372 122.390 122.820 -0.096 0.000 1.933 217 A HA -0.010 4.358 4.320 0.080 0.000 0.218 217 A C 2.181 179.690 177.584 -0.126 0.000 1.175 217 A CA 1.431 53.408 52.037 -0.100 0.000 0.628 217 A CB -0.552 18.384 19.000 -0.106 0.000 0.814 217 A HN 0.467 nan 8.150 nan 0.000 0.444 218 L N -0.242 120.863 121.223 -0.197 0.000 2.017 218 L HA -0.191 4.197 4.340 0.080 0.000 0.208 218 L C 2.567 179.396 176.870 -0.068 0.000 1.073 218 L CA 1.537 56.280 54.840 -0.160 0.000 0.745 218 L CB -0.559 41.366 42.059 -0.224 0.000 0.894 218 L HN 0.549 nan 8.230 nan 0.000 0.432 219 N N 0.265 118.934 118.700 -0.051 0.000 2.364 219 N HA -0.143 4.644 4.740 0.080 0.000 0.183 219 N C 1.362 176.866 175.510 -0.011 0.000 1.022 219 N CA 1.276 54.320 53.050 -0.010 0.000 0.883 219 N CB 0.286 38.773 38.487 -0.000 0.000 0.965 219 N HN 0.325 nan 8.380 nan 0.000 0.438 220 A N -0.574 122.230 122.820 -0.026 0.000 2.390 220 A HA 0.397 4.765 4.320 0.080 0.000 0.232 220 A C 1.230 178.802 177.584 -0.020 0.000 1.233 220 A CA 0.634 52.660 52.037 -0.019 0.000 0.907 220 A CB -0.054 18.934 19.000 -0.021 0.000 0.967 220 A HN 0.286 nan 8.150 nan 0.000 0.512 221 G N 0.260 109.043 108.800 -0.028 0.000 2.221 221 G HA2 -0.246 3.761 3.960 0.080 0.000 0.265 221 G HA3 -0.246 3.761 3.960 0.080 0.000 0.265 221 G C -0.136 174.750 174.900 -0.024 0.000 1.041 221 G CA 0.372 45.457 45.100 -0.025 0.000 0.807 221 G HN 0.500 nan 8.290 nan 0.000 0.502 222 D N 0.264 120.644 120.400 -0.034 0.000 2.483 222 D HA 0.309 4.996 4.640 0.080 0.000 0.220 222 D C 1.672 177.953 176.300 -0.032 0.000 1.173 222 D CA -0.586 53.397 54.000 -0.028 0.000 0.964 222 D CB 0.436 41.218 40.800 -0.029 0.000 1.046 222 D HN 0.125 nan 8.370 nan 0.000 0.517 223 L N 3.919 125.133 121.223 -0.016 0.000 1.989 223 L HA -0.171 4.217 4.340 0.080 0.000 0.211 223 L C 1.393 178.262 176.870 -0.001 0.000 1.071 223 L CA 1.950 56.787 54.840 -0.004 0.000 0.749 223 L CB -0.359 41.709 42.059 0.016 0.000 0.890 223 L HN 0.220 nan 8.230 nan 0.000 0.431 224 D N -0.520 119.883 120.400 0.006 0.000 2.178 224 D HA -0.121 4.567 4.640 0.080 0.000 0.201 224 D C 2.126 178.435 176.300 0.015 0.000 0.980 224 D CA 1.293 55.301 54.000 0.015 0.000 0.842 224 D CB -0.510 40.298 40.800 0.013 0.000 0.948 224 D HN 0.534 nan 8.370 nan 0.000 0.472 225 G N 0.269 109.069 108.800 0.000 0.000 2.408 225 G HA2 -0.179 3.829 3.960 0.080 0.000 0.217 225 G HA3 -0.179 3.829 3.960 0.080 0.000 0.217 225 G C 1.737 176.639 174.900 0.003 0.000 1.150 225 G CA 0.281 45.380 45.100 -0.001 0.000 0.776 225 G HN 0.267 nan 8.290 nan 0.000 0.542 226 I N 0.296 120.852 120.570 -0.023 0.000 2.193 226 I HA -0.116 4.102 4.170 0.080 0.000 0.240 226 I C 2.742 178.934 176.117 0.125 0.000 1.084 226 I CA 0.477 61.764 61.300 -0.023 0.000 1.365 226 I CB -0.307 37.542 38.000 -0.252 0.000 1.064 226 I HN -0.007 nan 8.210 nan 0.000 0.410 227 V N 1.291 121.258 119.914 0.088 0.000 2.469 227 V HA -0.291 3.876 4.120 0.080 0.000 0.251 227 V C 2.672 178.885 176.094 0.198 0.000 1.064 227 V CA 1.841 64.241 62.300 0.167 0.000 1.066 227 V CB -1.107 30.761 31.823 0.075 0.000 0.667 227 V HN 0.507 nan 8.190 nan 0.000 0.461 228 A N -0.201 122.685 122.820 0.109 0.000 2.070 228 A HA -0.109 4.259 4.320 0.080 0.000 0.220 228 A C 2.115 179.734 177.584 0.058 0.000 1.159 228 A CA 1.459 53.541 52.037 0.075 0.000 0.656 228 A CB -0.477 18.550 19.000 0.044 0.000 0.800 228 A HN 0.568 nan 8.150 nan 0.000 0.453 229 L N -2.011 119.231 121.223 0.032 0.000 2.395 229 L HA 0.096 4.484 4.340 0.080 0.000 0.218 229 L C 0.142 176.837 176.870 -0.291 0.000 1.130 229 L CA -0.090 54.667 54.840 -0.139 0.000 0.826 229 L CB -0.267 41.635 42.059 -0.261 0.000 0.941 229 L HN 0.270 nan 8.230 nan 0.000 0.451 230 F N 0.183 120.069 119.950 -0.105 0.000 2.379 230 F HA 0.506 5.080 4.527 0.078 0.000 0.332 230 F C 0.902 176.661 175.800 -0.069 0.000 1.096 230 F CA -0.947 56.977 58.000 -0.127 0.000 1.105 230 F CB 0.731 39.671 39.000 -0.100 0.000 1.189 230 F HN -0.199 nan 8.300 nan 0.000 0.515 231 A N 1.437 124.326 122.820 0.115 0.000 2.366 231 A HA 0.142 4.510 4.320 0.080 0.000 0.249 231 A C 0.983 178.617 177.584 0.084 0.000 1.084 231 A CA -0.465 51.614 52.037 0.071 0.000 0.794 231 A CB 0.137 19.161 19.000 0.039 0.000 1.034 231 A HN 0.820 nan 8.150 nan 0.000 0.491 232 D N 0.097 120.529 120.400 0.053 0.000 2.310 232 D HA -0.091 4.597 4.640 0.080 0.000 0.212 232 D C 0.147 176.463 176.300 0.026 0.000 0.965 232 D CA 1.569 55.592 54.000 0.039 0.000 0.879 232 D CB 0.058 40.875 40.800 0.029 0.000 0.921 232 D HN 0.707 nan 8.370 nan 0.000 0.510 233 D N -0.529 119.887 120.400 0.027 0.000 2.593 233 D HA 0.264 4.952 4.640 0.080 0.000 0.241 233 D C 0.322 176.632 176.300 0.018 0.000 1.257 233 D CA -0.468 53.542 54.000 0.016 0.000 0.828 233 D CB -0.262 40.546 40.800 0.013 0.000 1.049 233 D HN -0.057 nan 8.370 nan 0.000 0.490 234 A N 0.022 122.863 122.820 0.035 0.000 2.346 234 A HA 0.586 4.954 4.320 0.080 0.000 0.252 234 A C 0.342 177.930 177.584 0.007 0.000 1.089 234 A CA -0.130 51.938 52.037 0.052 0.000 0.797 234 A CB 0.395 19.499 19.000 0.174 0.000 1.047 234 A HN 0.161 nan 8.150 nan 0.000 0.494 235 T N 0.226 114.786 114.554 0.010 0.000 2.863 235 T HA 0.548 4.946 4.350 0.080 0.000 0.285 235 T C -0.915 173.761 174.700 -0.041 0.000 1.009 235 T CA -0.327 61.753 62.100 -0.033 0.000 0.989 235 T CB 1.465 70.319 68.868 -0.024 0.000 1.004 235 T HN 0.473 nan 8.240 nan 0.000 0.455 236 V N 2.586 122.427 119.914 -0.122 0.000 2.487 236 V HA 0.478 4.646 4.120 0.080 0.000 0.298 236 V C -0.230 175.736 176.094 -0.214 0.000 1.028 236 V CA -0.682 61.518 62.300 -0.168 0.000 0.860 236 V CB 1.714 33.336 31.823 -0.335 0.000 0.991 236 V HN 0.914 nan 8.190 nan 0.000 0.427 237 E N 4.631 124.743 120.200 -0.145 0.000 2.255 237 E HA 0.348 4.746 4.350 0.080 0.000 0.245 237 E C -1.091 175.431 176.600 -0.130 0.000 0.909 237 E CA -0.350 55.964 56.400 -0.144 0.000 0.747 237 E CB 0.711 30.365 29.700 -0.077 0.000 1.215 237 E HN 0.625 nan 8.360 nan 0.000 0.424 238 N N 5.340 123.901 118.700 -0.231 0.000 2.549 238 N HA 0.316 5.104 4.740 0.080 0.000 0.281 238 N C -2.834 172.650 175.510 -0.043 0.000 1.084 238 N CA -1.543 51.449 53.050 -0.097 0.000 0.862 238 N CB 1.886 40.267 38.487 -0.177 0.000 1.333 238 N HN 0.303 nan 8.380 nan 0.000 0.523 239 P HA 0.206 nan 4.420 nan 0.000 0.279 239 P C -0.157 177.019 177.300 -0.207 0.000 1.276 239 P CA -0.463 62.471 63.100 -0.275 0.000 0.801 239 P CB 1.247 32.406 31.700 -0.901 0.000 1.127 240 V N 0.541 120.342 119.914 -0.189 0.000 2.644 240 V HA 0.218 4.386 4.120 0.080 0.000 0.305 240 V C 1.775 177.782 176.094 -0.146 0.000 1.053 240 V CA 2.276 64.499 62.300 -0.129 0.000 1.186 240 V CB -0.469 31.294 31.823 -0.101 0.000 0.895 240 V HN 1.123 nan 8.190 nan 0.000 0.490 241 G N 3.606 112.341 108.800 -0.108 0.000 2.232 241 G HA2 -0.222 3.786 3.960 0.080 0.000 0.226 241 G HA3 -0.222 3.786 3.960 0.080 0.000 0.226 241 G C 0.339 175.185 174.900 -0.090 0.000 0.996 241 G CA 0.251 45.293 45.100 -0.096 0.000 0.626 241 G HN 1.271 nan 8.290 nan 0.000 0.509 242 S N -0.091 115.547 115.700 -0.103 0.000 2.693 242 S HA 0.620 5.138 4.470 0.080 0.000 0.276 242 S C 0.186 174.737 174.600 -0.081 0.000 1.192 242 S CA 0.282 58.429 58.200 -0.087 0.000 0.994 242 S CB 1.954 65.098 63.200 -0.093 0.000 1.012 242 S HN 0.683 nan 8.310 nan 0.000 0.550 243 E N 1.341 121.500 120.200 -0.069 0.000 2.480 243 E HA 0.147 4.545 4.350 0.080 0.000 0.258 243 E C -2.298 174.249 176.600 -0.087 0.000 0.984 243 E CA -1.408 54.954 56.400 -0.065 0.000 0.930 243 E CB -0.069 29.602 29.700 -0.049 0.000 0.936 243 E HN 0.343 nan 8.360 nan 0.000 0.466 244 P HA 0.053 nan 4.420 nan 0.000 0.268 244 P C -1.235 176.007 177.300 -0.097 0.000 1.204 244 P CA 0.297 63.341 63.100 -0.093 0.000 0.768 244 P CB 0.564 32.224 31.700 -0.066 0.000 0.842 245 R N 1.855 122.275 120.500 -0.134 0.000 2.310 245 R HA 0.588 4.976 4.340 0.080 0.000 0.324 245 R C -0.459 175.775 176.300 -0.111 0.000 0.955 245 R CA -0.414 55.612 56.100 -0.123 0.000 0.830 245 R CB 1.311 31.506 30.300 -0.174 0.000 1.154 245 R HN 0.384 nan 8.270 nan 0.000 0.458 246 S N 0.932 116.588 115.700 -0.073 0.000 2.566 246 S HA 0.883 5.401 4.470 0.080 0.000 0.298 246 S C -0.318 174.255 174.600 -0.046 0.000 1.083 246 S CA -0.431 57.733 58.200 -0.059 0.000 0.978 246 S CB 2.148 65.325 63.200 -0.039 0.000 1.073 246 S HN 0.923 nan 8.310 nan 0.000 0.491 247 G N 1.019 109.795 108.800 -0.039 0.000 2.692 247 G HA2 -0.143 3.865 3.960 0.080 0.000 0.686 247 G HA3 -0.143 3.865 3.960 0.080 0.000 0.686 247 G C 0.391 175.272 174.900 -0.031 0.000 1.243 247 G CA -0.290 44.796 45.100 -0.024 0.000 0.782 247 G HN 0.636 nan 8.290 nan 0.000 0.625 248 T N 1.289 115.836 114.554 -0.012 0.000 2.665 248 T HA -0.077 4.320 4.350 0.080 0.000 0.268 248 T C 2.936 177.633 174.700 -0.006 0.000 1.035 248 T CA 3.233 65.328 62.100 -0.007 0.000 1.151 248 T CB -0.494 68.381 68.868 0.012 0.000 0.862 248 T HN 1.737 nan 8.240 nan 0.000 0.438 249 A N 1.508 124.327 122.820 -0.002 0.000 1.883 249 A HA 0.096 4.464 4.320 0.080 0.000 0.217 249 A C 2.684 180.271 177.584 0.005 0.000 1.186 249 A CA 2.057 54.096 52.037 0.004 0.000 0.624 249 A CB -1.221 17.781 19.000 0.003 0.000 0.822 249 A HN 0.541 nan 8.150 nan 0.000 0.444 250 A N -0.323 122.492 122.820 -0.008 0.000 1.930 250 A HA -0.038 4.330 4.320 0.080 0.000 0.217 250 A C 2.130 179.714 177.584 -0.001 0.000 1.175 250 A CA 1.467 53.499 52.037 -0.009 0.000 0.627 250 A CB -0.577 18.404 19.000 -0.031 0.000 0.815 250 A HN 0.506 nan 8.150 nan 0.000 0.443 251 I N -1.153 119.396 120.570 -0.035 0.000 2.252 251 I HA -0.226 3.991 4.170 0.080 0.000 0.245 251 I C 2.728 178.915 176.117 0.118 0.000 1.102 251 I CA 1.514 62.790 61.300 -0.040 0.000 1.385 251 I CB -0.328 37.538 38.000 -0.223 0.000 1.064 251 I HN 0.360 nan 8.210 nan 0.000 0.414 252 R N 1.116 121.661 120.500 0.076 0.000 2.081 252 R HA -0.238 4.150 4.340 0.080 0.000 0.235 252 R C 2.257 178.616 176.300 0.098 0.000 1.131 252 R CA 1.929 58.093 56.100 0.106 0.000 0.960 252 R CB -0.206 30.127 30.300 0.054 0.000 0.856 252 R HN 0.396 nan 8.270 nan 0.000 0.436 253 E N -0.434 119.804 120.200 0.063 0.000 2.085 253 E HA -0.243 4.155 4.350 0.080 0.000 0.194 253 E C 1.766 178.378 176.600 0.019 0.000 0.994 253 E CA 1.374 57.795 56.400 0.035 0.000 0.801 253 E CB -0.278 29.440 29.700 0.029 0.000 0.743 253 E HN 0.358 nan 8.360 nan 0.000 0.453 254 F N 0.346 120.233 119.950 -0.106 0.000 2.069 254 F HA -0.231 4.341 4.527 0.076 0.000 0.298 254 F C 1.775 177.429 175.800 -0.245 0.000 1.113 254 F CA 1.789 59.662 58.000 -0.213 0.000 1.214 254 F CB -0.563 38.229 39.000 -0.347 0.000 0.978 254 F HN 0.078 nan 8.300 nan 0.000 0.474 255 Y N -0.063 120.196 120.300 -0.068 0.000 2.293 255 Y HA -0.058 4.537 4.550 0.075 0.000 0.291 255 Y C 2.573 178.369 175.900 -0.173 0.000 1.137 255 Y CA 0.974 58.984 58.100 -0.150 0.000 1.202 255 Y CB -0.959 37.516 38.460 0.024 0.000 0.990 255 Y HN 0.174 nan 8.280 nan 0.000 0.537 256 A N 0.562 123.390 122.820 0.013 0.000 1.908 256 A HA -0.256 4.112 4.320 0.080 0.000 0.218 256 A C 1.897 179.425 177.584 -0.094 0.000 1.181 256 A CA 2.179 54.203 52.037 -0.022 0.000 0.627 256 A CB -0.941 18.055 19.000 -0.007 0.000 0.818 256 A HN 0.608 nan 8.150 nan 0.000 0.445 257 N N -0.348 118.253 118.700 -0.166 0.000 2.188 257 N HA -0.092 4.696 4.740 0.080 0.000 0.184 257 N C 1.893 177.243 175.510 -0.266 0.000 1.018 257 N CA 1.165 54.096 53.050 -0.198 0.000 0.858 257 N CB -0.105 38.254 38.487 -0.214 0.000 0.989 257 N HN 0.406 nan 8.380 nan 0.000 0.426 258 S N 1.040 116.500 115.700 -0.399 0.000 2.382 258 S HA 0.006 4.524 4.470 0.080 0.000 0.228 258 S C 1.668 176.123 174.600 -0.241 0.000 1.027 258 S CA 0.749 58.709 58.200 -0.400 0.000 0.991 258 S CB -0.133 62.770 63.200 -0.494 0.000 0.823 258 S HN 0.268 nan 8.310 nan 0.000 0.469 259 L N 1.126 122.260 121.223 -0.149 0.000 2.650 259 L HA 0.085 4.473 4.340 0.080 0.000 0.235 259 L C 1.733 178.558 176.870 -0.075 0.000 1.149 259 L CA 0.310 55.098 54.840 -0.087 0.000 0.887 259 L CB -0.270 41.766 42.059 -0.039 0.000 1.021 259 L HN 0.084 nan 8.230 nan 0.000 0.441 260 K N 0.444 120.787 120.400 -0.094 0.000 2.442 260 K HA 0.112 4.480 4.320 0.080 0.000 0.198 260 K C 0.492 177.067 176.600 -0.041 0.000 1.042 260 K CA 0.676 56.927 56.287 -0.060 0.000 0.958 260 K CB 0.053 32.516 32.500 -0.061 0.000 0.766 260 K HN 0.305 nan 8.250 nan 0.000 0.474 261 L N 1.169 122.353 121.223 -0.065 0.000 2.354 261 L HA 0.338 4.725 4.340 0.080 0.000 0.269 261 L C -2.496 174.364 176.870 -0.017 0.000 1.005 261 L CA -2.378 52.447 54.840 -0.025 0.000 0.819 261 L CB 2.097 44.134 42.059 -0.036 0.000 1.311 261 L HN -0.260 nan 8.230 nan 0.000 0.423 262 P HA 0.217 nan 4.420 nan 0.000 0.271 262 P C -1.145 176.196 177.300 0.069 0.000 1.226 262 P CA 0.112 63.236 63.100 0.039 0.000 0.765 262 P CB 0.438 32.169 31.700 0.051 0.000 0.835 263 L N 2.571 123.823 121.223 0.048 0.000 2.313 263 L HA 0.662 5.050 4.340 0.080 0.000 0.283 263 L C 0.290 177.215 176.870 0.093 0.000 1.013 263 L CA -0.979 53.913 54.840 0.087 0.000 0.816 263 L CB 1.820 43.898 42.059 0.032 0.000 1.236 263 L HN 0.294 nan 8.230 nan 0.000 0.419 264 A N 4.349 127.246 122.820 0.129 0.000 2.280 264 A HA 0.686 5.054 4.320 0.080 0.000 0.320 264 A C -0.491 177.170 177.584 0.128 0.000 1.366 264 A CA -0.406 51.692 52.037 0.101 0.000 0.938 264 A CB 0.563 19.616 19.000 0.087 0.000 1.157 264 A HN 0.422 nan 8.150 nan 0.000 0.536 265 V N 3.377 123.361 119.914 0.117 0.000 2.495 265 V HA 0.667 4.835 4.120 0.080 0.000 0.298 265 V C -0.267 175.916 176.094 0.148 0.000 1.031 265 V CA -0.495 61.909 62.300 0.173 0.000 0.871 265 V CB 1.464 33.382 31.823 0.158 0.000 0.988 265 V HN 1.035 nan 8.190 nan 0.000 0.432 266 E N 4.434 124.758 120.200 0.206 0.000 2.352 266 E HA 0.594 4.992 4.350 0.080 0.000 0.280 266 E C -1.603 175.133 176.600 0.227 0.000 0.930 266 E CA -0.996 55.498 56.400 0.158 0.000 0.765 266 E CB 2.039 31.802 29.700 0.106 0.000 1.219 266 E HN 0.456 nan 8.360 nan 0.000 0.434 267 L N 2.212 123.536 121.223 0.170 0.000 2.456 267 L HA 0.177 4.565 4.340 0.080 0.000 0.272 267 L C 1.239 178.207 176.870 0.163 0.000 1.189 267 L CA 0.402 55.364 54.840 0.203 0.000 0.846 267 L CB 0.751 42.867 42.059 0.095 0.000 1.111 267 L HN 0.931 nan 8.230 nan 0.000 0.475 268 T N -1.579 113.084 114.554 0.181 0.000 3.010 268 T HA 0.271 4.669 4.350 0.080 0.000 0.257 268 T C 0.469 175.225 174.700 0.092 0.000 1.020 268 T CA -0.175 61.995 62.100 0.117 0.000 0.938 268 T CB 0.440 69.369 68.868 0.103 0.000 1.049 268 T HN 0.616 nan 8.240 nan 0.000 0.522 269 Q N 0.694 120.558 119.800 0.107 0.000 2.648 269 Q HA 0.308 4.696 4.340 0.080 0.000 0.300 269 Q C -1.314 174.731 176.000 0.075 0.000 0.954 269 Q CA -1.132 54.719 55.803 0.081 0.000 0.757 269 Q CB 1.952 30.739 28.738 0.082 0.000 1.482 269 Q HN 0.576 nan 8.270 nan 0.000 0.437 270 E N 0.241 120.473 120.200 0.052 0.000 2.418 270 E HA 0.203 4.601 4.350 0.080 0.000 0.261 270 E C -0.563 176.065 176.600 0.047 0.000 1.070 270 E CA -0.270 56.151 56.400 0.035 0.000 0.931 270 E CB 0.574 30.288 29.700 0.023 0.000 0.954 270 E HN 0.156 nan 8.360 nan 0.000 0.439 271 V N 2.421 122.345 119.914 0.017 0.000 2.649 271 V HA 0.169 4.337 4.120 0.080 0.000 0.292 271 V C 0.241 176.348 176.094 0.022 0.000 1.055 271 V CA -0.359 61.953 62.300 0.019 0.000 1.023 271 V CB 0.896 32.679 31.823 -0.067 0.000 0.992 271 V HN 0.585 nan 8.190 nan 0.000 0.480 272 R N 2.857 123.386 120.500 0.048 0.000 2.294 272 R HA 0.775 5.163 4.340 0.080 0.000 0.319 272 R C -0.450 175.863 176.300 0.022 0.000 0.984 272 R CA -0.047 56.075 56.100 0.037 0.000 0.861 272 R CB 1.632 31.966 30.300 0.057 0.000 1.104 272 R HN 0.927 nan 8.270 nan 0.000 0.451 273 A N 1.826 124.647 122.820 0.001 0.000 2.437 273 A HA 0.721 5.089 4.320 0.080 0.000 0.293 273 A C -1.540 176.034 177.584 -0.016 0.000 1.038 273 A CA -0.718 51.308 52.037 -0.019 0.000 0.708 273 A CB 1.722 20.682 19.000 -0.067 0.000 1.251 273 A HN 0.494 nan 8.150 nan 0.000 0.409 274 V N 1.846 121.759 119.914 -0.003 0.000 3.147 274 V HA 0.736 4.903 4.120 0.080 0.000 0.299 274 V C 0.578 176.682 176.094 0.016 0.000 1.302 274 V CA 0.904 63.206 62.300 0.004 0.000 1.015 274 V CB 1.376 33.211 31.823 0.019 0.000 1.086 274 V HN 3.070 nan 8.190 nan 0.000 0.437 275 A N 4.835 127.661 122.820 0.011 0.000 5.382 275 A HA -0.230 4.138 4.320 0.080 0.000 0.307 275 A C 0.579 178.175 177.584 0.021 0.000 1.937 275 A CA 1.566 53.617 52.037 0.024 0.000 0.715 275 A CB -1.673 17.356 19.000 0.048 0.000 1.293 275 A HN 1.427 nan 8.150 nan 0.000 0.374 276 N N 2.114 120.853 118.700 0.065 0.000 2.401 276 N HA 0.331 5.119 4.740 0.080 0.000 0.264 276 N C -0.587 175.052 175.510 0.216 0.000 1.238 276 N CA 0.503 53.615 53.050 0.104 0.000 0.889 276 N CB 0.685 39.252 38.487 0.132 0.000 1.196 276 N HN 0.653 nan 8.380 nan 0.000 0.511 277 E N 0.086 120.375 120.200 0.149 0.000 2.343 277 E HA 0.790 5.188 4.350 0.080 0.000 0.270 277 E C -1.102 175.551 176.600 0.090 0.000 0.895 277 E CA -1.011 55.480 56.400 0.153 0.000 0.767 277 E CB 2.524 32.295 29.700 0.118 0.000 1.248 277 E HN 0.113 nan 8.360 nan 0.000 0.440 278 A N 0.885 123.739 122.820 0.057 0.000 2.515 278 A HA 0.873 5.241 4.320 0.080 0.000 0.298 278 A C -1.593 175.968 177.584 -0.039 0.000 1.059 278 A CA -0.436 51.631 52.037 0.051 0.000 0.698 278 A CB 1.827 20.918 19.000 0.151 0.000 1.289 278 A HN 0.572 nan 8.150 nan 0.000 0.404 279 A N 0.799 123.653 122.820 0.057 0.000 2.449 279 A HA 0.951 5.318 4.320 0.080 0.000 0.302 279 A C -1.027 176.675 177.584 0.196 0.000 1.048 279 A CA -0.504 51.573 52.037 0.068 0.000 0.708 279 A CB 0.857 19.914 19.000 0.096 0.000 1.274 279 A HN 1.968 nan 8.150 nan 0.000 0.410 280 F N -0.668 119.255 119.950 -0.046 0.000 2.619 280 F HA 0.847 5.413 4.527 0.066 0.000 0.308 280 F C -0.213 175.704 175.800 0.194 0.000 1.097 280 F CA -1.130 56.879 58.000 0.014 0.000 0.953 280 F CB 1.285 40.225 39.000 -0.099 0.000 1.287 280 F HN 0.815 nan 8.300 nan 0.000 0.446 281 A N 2.981 126.005 122.820 0.339 0.000 2.305 281 A HA 0.921 5.289 4.320 0.080 0.000 0.322 281 A C -1.138 176.735 177.584 0.480 0.000 1.187 281 A CA -0.532 51.677 52.037 0.287 0.000 0.825 281 A CB 0.388 19.479 19.000 0.151 0.000 1.164 281 A HN 1.276 nan 8.150 nan 0.000 0.498 282 F N 0.302 120.322 119.950 0.117 0.000 2.877 282 F HA 0.788 5.338 4.527 0.038 0.000 0.319 282 F C -1.060 174.797 175.800 0.094 0.000 1.174 282 F CA -1.364 56.722 58.000 0.142 0.000 0.903 282 F CB 1.165 40.316 39.000 0.251 0.000 1.357 282 F HN 0.617 nan 8.300 nan 0.000 0.472 283 I N 0.190 120.826 120.570 0.109 0.000 2.730 283 I HA 0.847 5.065 4.170 0.080 0.000 0.298 283 I C -1.720 174.470 176.117 0.120 0.000 1.089 283 I CA -1.417 59.864 61.300 -0.031 0.000 1.041 283 I CB 2.160 40.175 38.000 0.024 0.000 1.235 283 I HN 0.505 nan 8.210 nan 0.000 0.423 284 V N 3.498 123.447 119.914 0.058 0.000 2.443 284 V HA 0.447 4.615 4.120 0.080 0.000 0.293 284 V C -0.122 176.097 176.094 0.208 0.000 1.021 284 V CA -0.195 62.222 62.300 0.195 0.000 0.848 284 V CB 1.473 33.419 31.823 0.206 0.000 0.998 284 V HN 0.874 nan 8.190 nan 0.000 0.424 285 S N 5.571 121.393 115.700 0.203 0.000 2.472 285 S HA 0.960 5.478 4.470 0.080 0.000 0.303 285 S C -0.697 174.035 174.600 0.221 0.000 1.099 285 S CA -0.524 57.720 58.200 0.074 0.000 1.077 285 S CB 1.418 64.632 63.200 0.023 0.000 1.031 285 S HN 0.720 nan 8.310 nan 0.000 0.487 286 F N -0.668 119.296 119.950 0.023 0.000 2.858 286 F HA 0.609 5.181 4.527 0.074 0.000 0.319 286 F C -1.078 174.756 175.800 0.057 0.000 1.166 286 F CA -1.200 56.820 58.000 0.033 0.000 0.899 286 F CB 1.075 40.088 39.000 0.022 0.000 1.332 286 F HN 0.463 nan 8.300 nan 0.000 0.461 287 E N 1.052 121.391 120.200 0.232 0.000 2.133 287 E HA 0.390 4.788 4.350 0.080 0.000 0.274 287 E C -2.249 174.551 176.600 0.333 0.000 0.930 287 E CA -0.759 55.730 56.400 0.149 0.000 0.770 287 E CB 1.417 31.176 29.700 0.097 0.000 1.104 287 E HN 0.643 nan 8.360 nan 0.000 0.403 288 Y N 3.735 124.112 120.300 0.129 0.000 2.361 288 Y HA 0.171 4.770 4.550 0.082 0.000 0.337 288 Y C -0.382 175.568 175.900 0.083 0.000 0.965 288 Y CA -0.675 57.531 58.100 0.177 0.000 1.091 288 Y CB 1.261 39.915 38.460 0.322 0.000 1.182 288 Y HN 0.752 nan 8.280 nan 0.000 0.450 289 Q N 4.228 123.761 119.800 -0.445 0.000 2.475 289 Q HA -0.221 4.167 4.340 0.080 0.000 0.280 289 Q C 0.844 176.747 176.000 -0.162 0.000 1.234 289 Q CA 1.154 56.718 55.803 -0.400 0.000 0.873 289 Q CB -1.568 26.829 28.738 -0.568 0.000 1.256 289 Q HN 1.418 nan 8.270 nan 0.000 0.475 290 G N 0.043 108.796 108.800 -0.078 0.000 2.246 290 G HA2 -0.335 3.673 3.960 0.080 0.000 0.273 290 G HA3 -0.335 3.673 3.960 0.080 0.000 0.273 290 G C -0.221 174.663 174.900 -0.026 0.000 1.055 290 G CA 0.629 45.707 45.100 -0.037 0.000 0.851 290 G HN 0.335 nan 8.290 nan 0.000 0.500 291 R N -1.025 119.466 120.500 -0.014 0.000 2.564 291 R HA 0.433 4.820 4.340 0.080 0.000 0.284 291 R C -0.426 175.858 176.300 -0.027 0.000 1.031 291 R CA -1.201 54.890 56.100 -0.014 0.000 0.904 291 R CB 1.380 31.675 30.300 -0.009 0.000 1.199 291 R HN 0.057 nan 8.270 nan 0.000 0.443 292 K N 1.620 121.994 120.400 -0.044 0.000 2.412 292 K HA 0.111 4.478 4.320 0.080 0.000 0.284 292 K C -0.856 175.657 176.600 -0.146 0.000 1.046 292 K CA 0.683 56.920 56.287 -0.083 0.000 0.999 292 K CB 0.624 33.090 32.500 -0.056 0.000 0.941 292 K HN 0.475 nan 8.250 nan 0.000 0.474 293 T N 3.251 117.612 114.554 -0.321 0.000 2.824 293 T HA 0.470 4.868 4.350 0.080 0.000 0.282 293 T C -1.128 173.252 174.700 -0.533 0.000 0.993 293 T CA -0.762 61.066 62.100 -0.455 0.000 0.967 293 T CB 1.356 69.812 68.868 -0.687 0.000 0.960 293 T HN 0.198 nan 8.240 nan 0.000 0.441 294 V N 3.743 123.505 119.914 -0.253 0.000 2.443 294 V HA 0.453 4.621 4.120 0.080 0.000 0.293 294 V C -0.319 175.738 176.094 -0.061 0.000 1.021 294 V CA -0.769 61.452 62.300 -0.131 0.000 0.848 294 V CB 1.717 33.528 31.823 -0.019 0.000 0.998 294 V HN 0.738 nan 8.190 nan 0.000 0.424 295 V N 3.812 123.672 119.914 -0.091 0.000 2.435 295 V HA 0.755 4.923 4.120 0.080 0.000 0.290 295 V C 0.472 176.440 176.094 -0.211 0.000 1.030 295 V CA -0.424 61.778 62.300 -0.164 0.000 0.881 295 V CB 1.761 33.443 31.823 -0.234 0.000 0.983 295 V HN 0.952 nan 8.190 nan 0.000 0.445 296 A N 7.370 130.078 122.820 -0.187 0.000 2.644 296 A HA 0.834 5.202 4.320 0.080 0.000 0.343 296 A C -2.655 174.771 177.584 -0.264 0.000 1.324 296 A CA -1.375 50.536 52.037 -0.211 0.000 0.846 296 A CB 0.345 19.337 19.000 -0.014 0.000 1.128 296 A HN 0.636 nan 8.150 nan 0.000 0.484 297 P HA 0.688 nan 4.420 nan 0.000 0.289 297 P C -0.647 176.500 177.300 -0.256 0.000 1.300 297 P CA -0.724 62.194 63.100 -0.303 0.000 0.828 297 P CB 1.159 32.665 31.700 -0.322 0.000 1.235 298 I N 0.533 121.086 120.570 -0.028 0.000 2.439 298 I HA 0.302 4.520 4.170 0.080 0.000 0.285 298 I C -0.698 175.414 176.117 -0.008 0.000 1.021 298 I CA -0.512 60.784 61.300 -0.006 0.000 1.091 298 I CB 1.667 39.675 38.000 0.014 0.000 1.242 298 I HN 0.108 nan 8.210 nan 0.000 0.439 299 D N 4.177 124.427 120.400 -0.250 0.000 2.217 299 D HA 0.359 5.046 4.640 0.080 0.000 0.248 299 D C -0.666 175.433 176.300 -0.336 0.000 1.008 299 D CA 0.071 53.853 54.000 -0.364 0.000 0.914 299 D CB 1.289 41.537 40.800 -0.920 0.000 1.182 299 D HN 0.372 nan 8.370 nan 0.000 0.451 300 H N 2.248 121.261 119.070 -0.095 0.000 2.689 300 H HA 0.316 4.913 4.556 0.068 0.000 0.346 300 H C -1.455 174.059 175.328 0.310 0.000 1.037 300 H CA -0.429 55.647 56.048 0.047 0.000 1.234 300 H CB 0.468 30.267 29.762 0.061 0.000 1.572 300 H HN 0.135 nan 8.280 nan 0.000 0.524 301 F N 3.342 123.072 119.950 -0.366 0.000 2.508 301 F HA 0.473 5.067 4.527 0.111 0.000 0.325 301 F C 0.507 176.089 175.800 -0.362 0.000 1.090 301 F CA -0.915 56.892 58.000 -0.322 0.000 0.945 301 F CB 1.621 40.398 39.000 -0.372 0.000 1.156 301 F HN 0.473 nan 8.300 nan 0.000 0.463 302 R N 2.571 123.027 120.500 -0.073 0.000 2.494 302 R HA 0.658 5.045 4.340 0.080 0.000 0.305 302 R C -1.889 174.342 176.300 -0.115 0.000 0.959 302 R CA -0.362 55.773 56.100 0.058 0.000 0.864 302 R CB 1.105 31.495 30.300 0.150 0.000 1.159 302 R HN 0.404 nan 8.270 nan 0.000 0.446 303 F N 2.222 122.183 119.950 0.017 0.000 2.507 303 F HA 0.381 4.950 4.527 0.070 0.000 0.327 303 F C 0.773 176.584 175.800 0.018 0.000 1.068 303 F CA -0.659 57.344 58.000 0.005 0.000 0.965 303 F CB 1.588 40.607 39.000 0.031 0.000 1.192 303 F HN 0.622 nan 8.300 nan 0.000 0.476 304 N N -0.416 118.401 118.700 0.195 0.000 2.643 304 N HA 0.428 5.215 4.740 0.080 0.000 0.305 304 N C 1.048 176.625 175.510 0.111 0.000 1.283 304 N CA -0.499 52.622 53.050 0.118 0.000 0.946 304 N CB 0.982 39.510 38.487 0.067 0.000 1.149 304 N HN 0.650 nan 8.380 nan 0.000 0.600 305 G N -0.876 107.961 108.800 0.062 0.000 2.448 305 G HA2 -0.194 3.814 3.960 0.080 0.000 0.219 305 G HA3 -0.194 3.814 3.960 0.080 0.000 0.219 305 G C 1.212 176.122 174.900 0.016 0.000 1.127 305 G CA 0.769 45.889 45.100 0.033 0.000 0.766 305 G HN 0.705 nan 8.290 nan 0.000 0.552 306 A N -0.236 122.602 122.820 0.030 0.000 2.238 306 A HA 0.467 4.834 4.320 0.080 0.000 0.208 306 A C 2.005 179.604 177.584 0.025 0.000 1.177 306 A CA 1.214 53.258 52.037 0.012 0.000 0.804 306 A CB -0.531 18.482 19.000 0.022 0.000 0.823 306 A HN 1.557 nan 8.150 nan 0.000 0.482 307 G N -0.721 108.132 108.800 0.089 0.000 2.143 307 G HA2 -0.231 3.777 3.960 0.080 0.000 0.248 307 G HA3 -0.231 3.777 3.960 0.080 0.000 0.248 307 G C 0.121 175.292 174.900 0.453 0.000 0.991 307 G CA 0.481 45.728 45.100 0.244 0.000 0.689 307 G HN 0.408 nan 8.290 nan 0.000 0.522 308 K N 0.068 120.606 120.400 0.229 0.000 2.098 308 K HA 0.583 4.950 4.320 0.080 0.000 0.261 308 K C 0.531 177.060 176.600 -0.119 0.000 0.987 308 K CA -0.742 55.587 56.287 0.069 0.000 0.916 308 K CB 1.972 34.486 32.500 0.023 0.000 1.039 308 K HN 0.069 nan 8.250 nan 0.000 0.455 309 V N 3.170 122.804 119.914 -0.465 0.000 2.455 309 V HA -0.005 4.162 4.120 0.080 0.000 0.273 309 V C 1.430 177.305 176.094 -0.365 0.000 1.045 309 V CA -0.131 61.678 62.300 -0.818 0.000 0.976 309 V CB 0.813 31.766 31.823 -1.449 0.000 0.993 309 V HN 0.652 nan 8.190 nan 0.000 0.475 310 V N 1.742 121.515 119.914 -0.235 0.000 3.471 310 V HA 0.369 4.537 4.120 0.080 0.000 0.258 310 V C 0.685 176.765 176.094 -0.023 0.000 1.192 310 V CA 0.612 62.876 62.300 -0.060 0.000 1.116 310 V CB 0.628 32.441 31.823 -0.016 0.000 0.792 310 V HN 0.690 nan 8.190 nan 0.000 0.459 311 S N 1.239 116.895 115.700 -0.074 0.000 2.562 311 S HA 0.758 5.276 4.470 0.080 0.000 0.274 311 S C -1.002 173.600 174.600 0.004 0.000 1.160 311 S CA -0.544 57.660 58.200 0.006 0.000 0.933 311 S CB 1.597 64.825 63.200 0.047 0.000 1.100 311 S HN 0.747 nan 8.310 nan 0.000 0.468 312 M N 3.694 123.341 119.600 0.079 0.000 2.393 312 M HA 0.742 5.270 4.480 0.080 0.000 0.299 312 M C -1.321 175.090 176.300 0.185 0.000 1.103 312 M CA -0.200 55.200 55.300 0.168 0.000 0.910 312 M CB 1.849 34.529 32.600 0.133 0.000 1.659 312 M HN 0.484 nan 8.290 nan 0.000 0.445 313 R N 2.386 123.032 120.500 0.244 0.000 2.538 313 R HA 0.862 5.250 4.340 0.080 0.000 0.292 313 R C -1.406 175.008 176.300 0.190 0.000 1.008 313 R CA -0.901 55.291 56.100 0.153 0.000 0.896 313 R CB 2.370 32.724 30.300 0.091 0.000 1.187 313 R HN 0.963 nan 8.270 nan 0.000 0.440 314 A N 4.216 127.153 122.820 0.194 0.000 2.273 314 A HA 0.365 4.733 4.320 0.080 0.000 0.320 314 A C -0.595 177.136 177.584 0.244 0.000 1.358 314 A CA -0.537 51.684 52.037 0.306 0.000 0.910 314 A CB 0.394 19.689 19.000 0.492 0.000 1.159 314 A HN 0.714 nan 8.150 nan 0.000 0.526 315 L N 4.790 126.129 121.223 0.192 0.000 2.259 315 L HA 0.720 5.108 4.340 0.080 0.000 0.288 315 L C -1.268 175.716 176.870 0.191 0.000 1.051 315 L CA -0.487 54.407 54.840 0.091 0.000 0.824 315 L CB -0.018 42.066 42.059 0.041 0.000 1.206 315 L HN 0.727 nan 8.230 nan 0.000 0.429 316 F N 2.507 122.442 119.950 -0.024 0.000 2.650 316 F HA 0.848 5.416 4.527 0.069 0.000 0.310 316 F C -0.311 175.467 175.800 -0.037 0.000 1.112 316 F CA -0.707 57.266 58.000 -0.044 0.000 0.986 316 F CB 0.698 39.660 39.000 -0.063 0.000 1.285 316 F HN 0.328 nan 8.300 nan 0.000 0.440 317 G N 1.149 109.970 108.800 0.035 0.000 3.013 317 G HA2 0.433 4.441 3.960 0.080 0.000 0.278 317 G HA3 0.433 4.441 3.960 0.080 0.000 0.278 317 G C -0.127 174.790 174.900 0.029 0.000 1.353 317 G CA -0.728 44.343 45.100 -0.048 0.000 1.043 317 G HN 0.617 nan 8.290 nan 0.000 0.523 318 E N -0.303 119.895 120.200 -0.004 0.000 2.160 318 E HA -0.149 4.248 4.350 0.080 0.000 0.195 318 E C 1.938 178.520 176.600 -0.029 0.000 0.991 318 E CA 0.944 57.346 56.400 0.003 0.000 0.810 318 E CB 0.027 29.727 29.700 -0.000 0.000 0.742 318 E HN 0.550 nan 8.360 nan 0.000 0.466 319 K N 0.568 120.956 120.400 -0.019 0.000 2.525 319 K HA -0.011 4.356 4.320 0.080 0.000 0.192 319 K C 0.606 177.159 176.600 -0.080 0.000 1.029 319 K CA 0.409 56.687 56.287 -0.015 0.000 1.029 319 K CB 0.023 32.541 32.500 0.030 0.000 0.814 319 K HN 0.048 nan 8.250 nan 0.000 0.503 320 N N -0.367 118.251 118.700 -0.137 0.000 2.203 320 N HA 0.179 4.967 4.740 0.080 0.000 0.207 320 N C -0.799 174.412 175.510 -0.499 0.000 1.130 320 N CA -0.101 52.819 53.050 -0.218 0.000 0.861 320 N CB 0.863 39.362 38.487 0.021 0.000 1.005 320 N HN 0.002 nan 8.380 nan 0.000 0.507 321 I N 1.329 121.608 120.570 -0.485 0.000 2.330 321 I HA 0.175 4.393 4.170 0.080 0.000 0.286 321 I C -0.772 175.072 176.117 -0.454 0.000 1.025 321 I CA -0.600 60.495 61.300 -0.340 0.000 1.197 321 I CB 0.577 38.541 38.000 -0.060 0.000 1.358 321 I HN 0.093 nan 8.210 nan 0.000 0.467 322 H N 5.391 124.440 119.070 -0.035 0.000 2.661 322 H HA 0.586 5.185 4.556 0.072 0.000 0.290 322 H C -0.069 175.219 175.328 -0.068 0.000 1.082 322 H CA -0.532 55.491 56.048 -0.042 0.000 1.234 322 H CB 1.077 30.810 29.762 -0.047 0.000 1.387 322 H HN 0.657 nan 8.280 nan 0.000 0.476 323 A N 2.429 125.272 122.820 0.039 0.000 2.274 323 A HA 0.503 4.871 4.320 0.080 0.000 0.309 323 A C 1.315 178.908 177.584 0.015 0.000 1.226 323 A CA -0.314 51.727 52.037 0.006 0.000 0.853 323 A CB 0.353 19.369 19.000 0.026 0.000 1.146 323 A HN 0.903 nan 8.150 nan 0.000 0.518 324 G N 1.479 110.275 108.800 -0.007 0.000 3.448 324 G HA2 0.577 4.584 3.960 0.080 0.000 0.261 324 G HA3 0.577 4.584 3.960 0.080 0.000 0.261 324 G C 0.729 175.625 174.900 -0.007 0.000 1.173 324 G CA 0.907 46.004 45.100 -0.006 0.000 0.835 324 G HN 2.261 nan 8.290 nan 0.000 0.534 325 A N 0.000 122.817 122.820 -0.005 0.000 2.254 325 A HA 0.000 4.368 4.320 0.080 0.000 0.244 325 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 325 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486