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 1drm_1_A DATA FIRST_RESID 152 DATA SEQUENCE IPDAMIVIDG HGIIQLFSTA AERLFGWSEL EAIGQNVNIL MPEPDRSRHD DATA SEQUENCE SYISRYRTTS DPHIIGIGRI VTGKRRDGTT FPMHLSIGEM QSGGEPYFTG DATA SEQUENCE FVRDLTEHQQ TQARLQELQ 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 152 I HA 0.000 nan 4.170 nan 0.000 0.288 152 I C 0.000 176.134 176.117 0.029 0.000 1.063 152 I CA 0.000 61.302 61.300 0.004 0.000 1.566 152 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 153 P HA 0.336 nan 4.420 nan 0.000 0.266 153 P C -0.749 176.589 177.300 0.064 0.000 1.215 153 P CA 0.162 63.300 63.100 0.063 0.000 0.763 153 P CB 0.731 32.459 31.700 0.047 0.000 0.806 154 D N 0.448 120.907 120.400 0.098 0.000 2.784 154 D HA 0.519 5.160 4.640 0.000 0.000 0.256 154 D C -0.403 175.952 176.300 0.091 0.000 1.129 154 D CA -0.594 53.462 54.000 0.094 0.000 1.102 154 D CB 0.664 41.543 40.800 0.132 0.000 1.330 154 D HN 0.226 nan 8.370 nan 0.000 0.626 155 A N 0.433 123.305 122.820 0.088 0.000 2.409 155 A HA 0.489 4.810 4.320 0.000 0.000 0.267 155 A C -0.098 177.516 177.584 0.051 0.000 1.127 155 A CA 0.078 52.147 52.037 0.052 0.000 0.795 155 A CB -0.430 18.637 19.000 0.110 0.000 1.061 155 A HN 0.490 nan 8.150 nan 0.000 0.502 156 M N 2.881 122.452 119.600 -0.048 0.000 2.395 156 M HA 0.842 5.322 4.480 0.000 0.000 0.307 156 M C -1.832 174.365 176.300 -0.172 0.000 1.091 156 M CA -0.219 55.006 55.300 -0.126 0.000 0.919 156 M CB 1.478 34.036 32.600 -0.070 0.000 1.662 156 M HN 0.376 nan 8.290 nan 0.000 0.440 157 I N 3.975 124.440 120.570 -0.175 0.000 2.619 157 I HA 0.617 4.787 4.170 0.000 0.000 0.292 157 I C -1.188 174.896 176.117 -0.054 0.000 1.100 157 I CA -0.705 60.561 61.300 -0.057 0.000 1.043 157 I CB 2.619 40.617 38.000 -0.004 0.000 1.239 157 I HN 0.571 nan 8.210 nan 0.000 0.420 158 V N 6.273 126.201 119.914 0.022 0.000 2.495 158 V HA 0.603 4.723 4.120 0.000 0.000 0.298 158 V C -0.152 176.015 176.094 0.122 0.000 1.031 158 V CA -0.571 61.760 62.300 0.051 0.000 0.871 158 V CB 1.682 33.523 31.823 0.029 0.000 0.988 158 V HN 0.623 nan 8.190 nan 0.000 0.432 159 I N 0.945 121.621 120.570 0.176 0.000 2.957 159 I HA 0.831 5.001 4.170 0.000 0.000 0.310 159 I C -0.344 175.897 176.117 0.207 0.000 1.063 159 I CA -0.871 60.537 61.300 0.180 0.000 1.033 159 I CB 2.158 40.256 38.000 0.164 0.000 1.230 159 I HN 0.617 nan 8.210 nan 0.000 0.447 160 D N 2.264 122.710 120.400 0.077 0.000 2.478 160 D HA 0.235 4.875 4.640 0.000 0.000 0.274 160 D C 1.250 177.443 176.300 -0.179 0.000 1.234 160 D CA -0.362 53.473 54.000 -0.274 0.000 1.069 160 D CB 0.332 40.952 40.800 -0.301 0.000 1.113 160 D HN 0.778 nan 8.370 nan 0.000 0.571 161 G N -2.046 106.514 108.800 -0.401 0.000 2.708 161 G HA2 -0.153 3.807 3.960 0.000 0.000 0.210 161 G HA3 -0.153 3.807 3.960 0.000 0.000 0.210 161 G C 0.645 175.384 174.900 -0.268 0.000 1.141 161 G CA 0.417 45.377 45.100 -0.232 0.000 0.788 161 G HN 0.503 nan 8.290 nan 0.000 0.531 162 H N -0.919 118.163 119.070 0.020 0.000 2.755 162 H HA 0.226 4.782 4.556 0.000 0.000 0.273 162 H C 1.997 177.340 175.328 0.026 0.000 1.055 162 H CA 0.230 56.285 56.048 0.012 0.000 1.191 162 H CB 0.813 30.565 29.762 -0.017 0.000 1.536 162 H HN 0.361 nan 8.280 nan 0.000 0.529 163 G N 1.227 110.110 108.800 0.138 0.000 2.176 163 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 163 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 163 G C 0.145 175.090 174.900 0.075 0.000 0.979 163 G CA -0.052 45.121 45.100 0.122 0.000 0.641 163 G HN 0.171 nan 8.290 nan 0.000 0.530 164 I N 1.777 122.392 120.570 0.075 0.000 2.441 164 I HA 0.317 4.487 4.170 0.000 0.000 0.287 164 I C 1.346 177.484 176.117 0.035 0.000 1.049 164 I CA -1.157 60.161 61.300 0.031 0.000 1.381 164 I CB 0.799 38.823 38.000 0.039 0.000 1.409 164 I HN 0.057 nan 8.210 nan 0.000 0.523 165 I N 6.453 127.014 120.570 -0.015 0.000 2.533 165 I HA -0.037 4.133 4.170 0.000 0.000 0.284 165 I C 1.319 177.455 176.117 0.032 0.000 1.109 165 I CA -0.007 61.295 61.300 0.003 0.000 1.412 165 I CB 0.618 38.569 38.000 -0.081 0.000 1.396 165 I HN 0.566 nan 8.210 nan 0.000 0.543 166 Q N 5.976 125.825 119.800 0.082 0.000 2.387 166 Q HA 0.354 4.694 4.340 0.000 0.000 0.212 166 Q C -0.022 176.015 176.000 0.062 0.000 0.925 166 Q CA 0.829 56.680 55.803 0.080 0.000 0.901 166 Q CB 0.672 29.483 28.738 0.122 0.000 1.020 166 Q HN 0.568 nan 8.270 nan 0.000 0.545 167 L N -0.552 120.722 121.223 0.085 0.000 2.393 167 L HA 0.532 4.872 4.340 0.000 0.000 0.260 167 L C -1.303 175.689 176.870 0.204 0.000 1.002 167 L CA -0.845 54.057 54.840 0.103 0.000 0.818 167 L CB 2.329 44.419 42.059 0.051 0.000 1.369 167 L HN -0.145 nan 8.230 nan 0.000 0.412 168 F N 1.519 121.472 119.950 0.005 0.000 2.745 168 F HA 0.388 4.915 4.527 0.000 0.000 0.343 168 F C 0.366 176.195 175.800 0.049 0.000 1.196 168 F CA -0.603 57.410 58.000 0.022 0.000 1.021 168 F CB 1.670 40.684 39.000 0.022 0.000 1.297 168 F HN 0.521 nan 8.300 nan 0.000 0.486 169 S N 1.860 117.520 115.700 -0.066 0.000 2.580 169 S HA 0.086 4.556 4.470 0.000 0.000 0.266 169 S C 1.372 175.962 174.600 -0.017 0.000 1.354 169 S CA 0.191 58.375 58.200 -0.027 0.000 1.008 169 S CB 1.082 64.259 63.200 -0.038 0.000 0.898 169 S HN 0.827 nan 8.310 nan 0.000 0.555 170 T N -1.329 113.246 114.554 0.034 0.000 2.915 170 T HA 0.009 4.359 4.350 0.000 0.000 0.269 170 T C 1.855 176.573 174.700 0.029 0.000 1.071 170 T CA 0.852 62.987 62.100 0.059 0.000 1.132 170 T CB -0.844 68.058 68.868 0.056 0.000 0.878 170 T HN 0.900 nan 8.240 nan 0.000 0.479 171 A N 1.395 124.213 122.820 -0.004 0.000 2.014 171 A HA 0.504 4.824 4.320 0.000 0.000 0.218 171 A C 2.719 180.278 177.584 -0.041 0.000 1.163 171 A CA 1.321 53.351 52.037 -0.012 0.000 0.652 171 A CB -1.109 17.890 19.000 -0.002 0.000 0.808 171 A HN 0.711 nan 8.150 nan 0.000 0.449 172 A N 0.172 122.911 122.820 -0.135 0.000 1.968 172 A HA -0.103 4.217 4.320 0.000 0.000 0.217 172 A C 1.863 179.441 177.584 -0.010 0.000 1.169 172 A CA 1.371 53.261 52.037 -0.244 0.000 0.638 172 A CB -0.408 18.013 19.000 -0.965 0.000 0.812 172 A HN 0.628 nan 8.150 nan 0.000 0.446 173 E N -0.052 120.212 120.200 0.108 0.000 2.051 173 E HA -0.211 4.139 4.350 0.000 0.000 0.192 173 E C 2.254 178.989 176.600 0.225 0.000 0.991 173 E CA 1.256 57.891 56.400 0.391 0.000 0.799 173 E CB -0.252 29.631 29.700 0.306 0.000 0.748 173 E HN 0.551 nan 8.360 nan 0.000 0.449 174 R N 0.350 120.908 120.500 0.096 0.000 2.096 174 R HA -0.134 4.206 4.340 0.000 0.000 0.235 174 R C 2.456 178.732 176.300 -0.041 0.000 1.127 174 R CA 0.919 57.032 56.100 0.021 0.000 0.968 174 R CB -0.315 29.979 30.300 -0.010 0.000 0.861 174 R HN 0.119 nan 8.270 nan 0.000 0.440 175 L N -0.448 120.729 121.223 -0.075 0.000 2.068 175 L HA -0.004 4.336 4.340 0.000 0.000 0.204 175 L C 1.532 178.219 176.870 -0.305 0.000 1.076 175 L CA 1.717 56.380 54.840 -0.296 0.000 0.753 175 L CB -0.147 41.651 42.059 -0.434 0.000 0.910 175 L HN -0.022 nan 8.230 nan 0.000 0.439 176 F N -0.279 119.754 119.950 0.138 0.000 2.698 176 F HA 0.346 4.873 4.527 0.000 0.000 0.295 176 F C 1.951 177.818 175.800 0.112 0.000 1.124 176 F CA 0.655 58.821 58.000 0.277 0.000 1.426 176 F CB -0.189 39.176 39.000 0.610 0.000 1.120 176 F HN 0.206 nan 8.300 nan 0.000 0.583 177 G N -0.842 108.081 108.800 0.204 0.000 2.176 177 G HA2 -0.285 3.675 3.960 0.000 0.000 0.253 177 G HA3 -0.285 3.675 3.960 0.000 0.000 0.253 177 G C -0.220 174.602 174.900 -0.130 0.000 0.979 177 G CA -0.312 44.758 45.100 -0.050 0.000 0.641 177 G HN 0.277 nan 8.290 nan 0.000 0.530 178 W N 1.422 122.859 121.300 0.228 0.000 2.570 178 W HA 0.681 5.341 4.660 0.000 0.000 0.337 178 W C 0.889 177.483 176.519 0.125 0.000 1.067 178 W CA -0.290 57.108 57.345 0.089 0.000 1.229 178 W CB 1.386 30.792 29.460 -0.090 0.000 1.355 178 W HN 0.436 nan 8.180 nan 0.000 0.555 179 S N -0.081 115.793 115.700 0.291 0.000 2.669 179 S HA 0.141 4.611 4.470 0.000 0.000 0.270 179 S C 1.020 175.701 174.600 0.136 0.000 1.225 179 S CA -0.351 57.978 58.200 0.215 0.000 0.991 179 S CB 1.582 64.865 63.200 0.138 0.000 0.987 179 S HN 0.716 nan 8.310 nan 0.000 0.552 180 E N 0.303 120.609 120.200 0.176 0.000 2.058 180 E HA -0.157 4.193 4.350 0.000 0.000 0.194 180 E C 1.791 178.390 176.600 -0.002 0.000 0.997 180 E CA 1.197 57.676 56.400 0.131 0.000 0.801 180 E CB -0.284 29.521 29.700 0.175 0.000 0.746 180 E HN 0.735 nan 8.360 nan 0.000 0.450 181 L N 0.609 121.846 121.223 0.022 0.000 2.042 181 L HA -0.212 4.128 4.340 0.000 0.000 0.210 181 L C 2.447 179.292 176.870 -0.041 0.000 1.076 181 L CA 1.560 56.399 54.840 -0.003 0.000 0.749 181 L CB -0.306 41.766 42.059 0.020 0.000 0.893 181 L HN 0.262 nan 8.230 nan 0.000 0.432 182 E N -0.485 119.700 120.200 -0.024 0.000 2.106 182 E HA -0.194 4.156 4.350 0.000 0.000 0.192 182 E C 2.159 178.627 176.600 -0.219 0.000 0.984 182 E CA 1.127 57.510 56.400 -0.029 0.000 0.806 182 E CB -0.070 29.727 29.700 0.161 0.000 0.750 182 E HN 0.521 nan 8.360 nan 0.000 0.458 183 A N 1.041 123.637 122.820 -0.373 0.000 1.903 183 A HA -0.030 4.290 4.320 0.000 0.000 0.213 183 A C 2.066 179.400 177.584 -0.417 0.000 1.185 183 A CA 0.308 51.959 52.037 -0.643 0.000 0.628 183 A CB -0.419 17.820 19.000 -1.267 0.000 0.830 183 A HN 0.128 nan 8.150 nan 0.000 0.446 184 I N 0.023 120.436 120.570 -0.262 0.000 2.707 184 I HA -0.290 3.880 4.170 0.000 0.000 0.266 184 I C 1.857 177.913 176.117 -0.102 0.000 1.215 184 I CA 1.254 62.474 61.300 -0.132 0.000 1.442 184 I CB -0.017 37.949 38.000 -0.055 0.000 1.108 184 I HN 0.441 nan 8.210 nan 0.000 0.464 185 G N -1.218 107.503 108.800 -0.132 0.000 3.528 185 G HA2 0.136 4.096 3.960 0.000 0.000 0.266 185 G HA3 0.136 4.096 3.960 0.000 0.000 0.266 185 G C 0.378 175.204 174.900 -0.124 0.000 1.004 185 G CA -0.273 44.770 45.100 -0.095 0.000 0.853 185 G HN 0.052 nan 8.290 nan 0.000 0.501 186 Q N 0.425 120.108 119.800 -0.196 0.000 2.260 186 Q HA 0.227 4.567 4.340 0.000 0.000 0.238 186 Q C -0.409 175.478 176.000 -0.188 0.000 0.948 186 Q CA -0.545 55.119 55.803 -0.232 0.000 0.895 186 Q CB 1.309 29.811 28.738 -0.394 0.000 1.218 186 Q HN 0.343 nan 8.270 nan 0.000 0.470 187 N N -0.972 117.631 118.700 -0.163 0.000 2.525 187 N HA 0.003 4.743 4.740 0.000 0.000 0.271 187 N C 0.927 176.342 175.510 -0.159 0.000 1.194 187 N CA -0.119 52.865 53.050 -0.110 0.000 0.964 187 N CB 0.861 39.301 38.487 -0.078 0.000 1.126 187 N HN 0.335 nan 8.380 nan 0.000 0.452 188 V N 2.820 122.664 119.914 -0.116 0.000 2.720 188 V HA -0.212 3.908 4.120 0.000 0.000 0.256 188 V C 1.674 177.621 176.094 -0.245 0.000 1.082 188 V CA 2.182 64.378 62.300 -0.174 0.000 1.101 188 V CB -1.104 30.652 31.823 -0.111 0.000 0.693 188 V HN 0.937 nan 8.190 nan 0.000 0.479 189 N N 1.844 120.423 118.700 -0.203 0.000 2.513 189 N HA -0.213 4.527 4.740 0.000 0.000 0.187 189 N C 1.452 176.877 175.510 -0.142 0.000 1.056 189 N CA 2.181 55.114 53.050 -0.195 0.000 0.907 189 N CB -1.199 37.231 38.487 -0.095 0.000 0.954 189 N HN 0.735 nan 8.380 nan 0.000 0.445 190 I N -3.268 117.201 120.570 -0.170 0.000 3.176 190 I HA 0.029 4.199 4.170 0.000 0.000 0.275 190 I C 0.988 177.095 176.117 -0.016 0.000 1.298 190 I CA 0.836 62.060 61.300 -0.127 0.000 1.445 190 I CB -0.246 37.563 38.000 -0.317 0.000 1.075 190 I HN 0.017 nan 8.210 nan 0.000 0.482 191 L N 1.867 123.043 121.223 -0.078 0.000 2.700 191 L HA 0.412 4.752 4.340 0.000 0.000 0.234 191 L C 0.387 177.313 176.870 0.094 0.000 1.156 191 L CA -0.142 54.709 54.840 0.019 0.000 0.946 191 L CB -0.172 41.709 42.059 -0.296 0.000 1.216 191 L HN 0.417 nan 8.230 nan 0.000 0.493 192 M N -1.876 117.744 119.600 0.034 0.000 2.575 192 M HA 0.688 5.168 4.480 0.000 0.000 0.284 192 M C -3.058 173.265 176.300 0.039 0.000 1.253 192 M CA -1.760 53.555 55.300 0.024 0.000 0.861 192 M CB 2.580 35.156 32.600 -0.041 0.000 1.733 192 M HN -0.351 nan 8.290 nan 0.000 0.462 193 P HA 0.350 nan 4.420 nan 0.000 0.284 193 P C -1.100 176.221 177.300 0.035 0.000 1.292 193 P CA -0.215 62.912 63.100 0.045 0.000 0.800 193 P CB 0.767 32.495 31.700 0.046 0.000 1.188 194 E N 0.753 120.973 120.200 0.033 0.000 2.366 194 E HA 0.132 4.482 4.350 0.000 0.000 0.266 194 E C -1.191 175.430 176.600 0.036 0.000 1.051 194 E CA -1.393 55.024 56.400 0.028 0.000 0.884 194 E CB 0.123 29.836 29.700 0.022 0.000 1.006 194 E HN 0.402 nan 8.360 nan 0.000 0.417 195 P HA -0.036 nan 4.420 nan 0.000 0.229 195 P C 0.365 177.693 177.300 0.047 0.000 1.160 195 P CA 0.463 63.587 63.100 0.040 0.000 0.777 195 P CB 0.523 32.253 31.700 0.049 0.000 0.814 196 D N 0.639 121.092 120.400 0.088 0.000 2.104 196 D HA -0.167 4.473 4.640 0.000 0.000 0.194 196 D C 2.090 178.412 176.300 0.037 0.000 0.994 196 D CA 0.981 55.066 54.000 0.141 0.000 0.830 196 D CB -0.344 40.573 40.800 0.195 0.000 0.959 196 D HN 0.176 nan 8.370 nan 0.000 0.452 197 R N 0.486 120.994 120.500 0.012 0.000 2.112 197 R HA -0.147 4.193 4.340 0.000 0.000 0.242 197 R C 2.191 178.465 176.300 -0.044 0.000 1.137 197 R CA 1.954 58.041 56.100 -0.021 0.000 0.944 197 R CB -0.164 30.129 30.300 -0.011 0.000 0.857 197 R HN 0.001 nan 8.270 nan 0.000 0.435 198 S N -0.431 115.238 115.700 -0.052 0.000 2.489 198 S HA 0.039 4.509 4.470 0.000 0.000 0.228 198 S C 1.550 176.068 174.600 -0.136 0.000 0.995 198 S CA 0.627 58.784 58.200 -0.072 0.000 0.934 198 S CB 0.042 63.213 63.200 -0.048 0.000 0.771 198 S HN 0.348 nan 8.310 nan 0.000 0.522 199 R N -0.248 120.120 120.500 -0.219 0.000 2.300 199 R HA 0.182 4.522 4.340 0.000 0.000 0.199 199 R C 1.871 177.635 176.300 -0.893 0.000 0.920 199 R CA 0.077 55.903 56.100 -0.457 0.000 1.046 199 R CB -0.122 29.922 30.300 -0.428 0.000 0.984 199 R HN 0.464 nan 8.270 nan 0.000 0.493 200 H N 1.091 119.755 119.070 -0.676 0.000 2.387 200 H HA -0.126 4.430 4.556 0.000 0.000 0.299 200 H C 0.805 175.955 175.328 -0.297 0.000 1.090 200 H CA 1.641 57.372 56.048 -0.529 0.000 1.332 200 H CB 0.465 30.127 29.762 -0.166 0.000 1.386 200 H HN 0.127 nan 8.280 nan 0.000 0.516 201 D N -0.368 119.922 120.400 -0.184 0.000 2.144 201 D HA -0.137 4.503 4.640 0.000 0.000 0.199 201 D C 2.397 178.610 176.300 -0.145 0.000 0.984 201 D CA 1.501 55.429 54.000 -0.118 0.000 0.834 201 D CB -0.244 40.519 40.800 -0.063 0.000 0.955 201 D HN 0.446 nan 8.370 nan 0.000 0.465 202 S N -0.626 114.953 115.700 -0.202 0.000 2.461 202 S HA -0.131 4.339 4.470 0.000 0.000 0.228 202 S C 1.927 176.500 174.600 -0.044 0.000 1.005 202 S CA 0.267 58.396 58.200 -0.118 0.000 0.942 202 S CB -0.454 62.682 63.200 -0.106 0.000 0.776 202 S HN 0.131 nan 8.310 nan 0.000 0.514 203 Y N 2.186 122.373 120.300 -0.188 0.000 2.145 203 Y HA 0.116 4.666 4.550 0.000 0.000 0.286 203 Y C 2.328 178.075 175.900 -0.256 0.000 1.145 203 Y CA -0.020 57.931 58.100 -0.249 0.000 1.148 203 Y CB -0.932 37.297 38.460 -0.385 0.000 0.981 203 Y HN 0.284 nan 8.280 nan 0.000 0.507 204 I N -1.179 119.310 120.570 -0.134 0.000 2.202 204 I HA -0.287 3.883 4.170 0.000 0.000 0.242 204 I C 2.648 178.748 176.117 -0.028 0.000 1.091 204 I CA 1.671 62.885 61.300 -0.144 0.000 1.368 204 I CB -0.630 37.269 38.000 -0.169 0.000 1.058 204 I HN 0.149 nan 8.210 nan 0.000 0.410 205 S N 1.108 116.792 115.700 -0.026 0.000 2.356 205 S HA -0.240 4.230 4.470 0.000 0.000 0.223 205 S C 2.322 176.909 174.600 -0.022 0.000 1.032 205 S CA 1.372 59.566 58.200 -0.010 0.000 1.005 205 S CB -0.326 62.867 63.200 -0.012 0.000 0.867 205 S HN 0.316 nan 8.310 nan 0.000 0.449 206 R N -1.011 119.477 120.500 -0.020 0.000 2.091 206 R HA -0.168 4.172 4.340 0.000 0.000 0.238 206 R C 2.246 178.512 176.300 -0.056 0.000 1.136 206 R CA 1.915 57.994 56.100 -0.035 0.000 0.959 206 R CB -0.674 29.609 30.300 -0.028 0.000 0.856 206 R HN 0.660 nan 8.270 nan 0.000 0.437 207 Y N 1.014 121.232 120.300 -0.137 0.000 2.220 207 Y HA -0.084 4.466 4.550 0.000 0.000 0.291 207 Y C 2.141 178.006 175.900 -0.059 0.000 1.129 207 Y CA 1.467 59.486 58.100 -0.135 0.000 1.161 207 Y CB -0.076 38.267 38.460 -0.195 0.000 0.997 207 Y HN -0.033 nan 8.280 nan 0.000 0.522 208 R N -0.576 119.800 120.500 -0.206 0.000 2.120 208 R HA -0.120 4.220 4.340 0.000 0.000 0.234 208 R C 2.326 178.503 176.300 -0.205 0.000 1.123 208 R CA 1.864 57.843 56.100 -0.202 0.000 0.975 208 R CB -0.580 29.711 30.300 -0.015 0.000 0.866 208 R HN 0.549 nan 8.270 nan 0.000 0.446 209 T N -2.103 112.360 114.554 -0.151 0.000 2.894 209 T HA -0.080 4.270 4.350 0.000 0.000 0.258 209 T C 2.098 176.716 174.700 -0.136 0.000 1.043 209 T CA 1.424 63.456 62.100 -0.114 0.000 1.141 209 T CB -0.243 68.585 68.868 -0.068 0.000 0.873 209 T HN 0.315 nan 8.240 nan 0.000 0.449 210 T N -1.170 113.285 114.554 -0.164 0.000 3.009 210 T HA 0.193 4.543 4.350 0.000 0.000 0.258 210 T C 1.403 175.998 174.700 -0.174 0.000 1.063 210 T CA 0.803 62.822 62.100 -0.134 0.000 1.139 210 T CB -0.633 68.186 68.868 -0.082 0.000 0.890 210 T HN 0.411 nan 8.240 nan 0.000 0.471 211 S N 0.856 116.336 115.700 -0.368 0.000 3.361 211 S HA -0.139 4.331 4.470 0.000 0.000 0.288 211 S C -0.312 174.250 174.600 -0.063 0.000 1.269 211 S CA 0.841 58.807 58.200 -0.390 0.000 0.976 211 S CB -1.975 61.114 63.200 -0.186 0.000 1.162 211 S HN 0.875 nan 8.310 nan 0.000 0.643 212 D N 2.430 122.845 120.400 0.024 0.000 2.443 212 D HA 0.404 5.044 4.640 0.000 0.000 0.221 212 D C -1.914 174.577 176.300 0.318 0.000 1.097 212 D CA -1.744 52.357 54.000 0.167 0.000 0.865 212 D CB 0.969 41.835 40.800 0.111 0.000 1.034 212 D HN 0.112 nan 8.370 nan 0.000 0.511 213 P HA 0.125 nan 4.420 nan 0.000 0.276 213 P C -0.099 177.326 177.300 0.209 0.000 1.230 213 P CA -0.024 63.165 63.100 0.147 0.000 0.776 213 P CB 1.178 32.919 31.700 0.068 0.000 0.888 214 H N 1.402 120.415 119.070 -0.094 0.000 2.885 214 H HA 0.301 4.857 4.556 0.000 0.000 0.260 214 H C 1.295 176.550 175.328 -0.122 0.000 0.985 214 H CA 0.117 56.104 56.048 -0.100 0.000 1.210 214 H CB 0.997 30.678 29.762 -0.134 0.000 1.466 214 H HN 0.298 nan 8.280 nan 0.000 0.493 215 I N 0.145 120.693 120.570 -0.037 0.000 4.578 215 I HA 0.065 4.235 4.170 0.000 0.000 0.312 215 I C 0.193 176.264 176.117 -0.077 0.000 1.224 215 I CA 0.036 61.291 61.300 -0.074 0.000 1.318 215 I CB 1.275 39.210 38.000 -0.108 0.000 1.388 215 I HN -0.020 nan 8.210 nan 0.000 0.461 216 I N 2.887 123.376 120.570 -0.135 0.000 2.741 216 I HA -0.020 4.150 4.170 0.000 0.000 0.288 216 I C 1.456 177.560 176.117 -0.022 0.000 1.192 216 I CA 1.262 62.502 61.300 -0.100 0.000 1.426 216 I CB 0.199 38.068 38.000 -0.217 0.000 1.367 216 I HN 0.530 nan 8.210 nan 0.000 0.563 217 G N 5.245 114.056 108.800 0.019 0.000 2.168 217 G HA2 -0.294 3.667 3.960 0.000 0.000 0.263 217 G HA3 -0.294 3.667 3.960 0.000 0.000 0.263 217 G C 0.608 175.527 174.900 0.031 0.000 0.977 217 G CA 0.718 45.839 45.100 0.035 0.000 0.659 217 G HN 0.661 nan 8.290 nan 0.000 0.533 218 I N -0.431 120.152 120.570 0.022 0.000 3.739 218 I HA 0.498 4.668 4.170 0.000 0.000 0.272 218 I C 1.479 177.623 176.117 0.045 0.000 1.167 218 I CA 0.676 61.990 61.300 0.023 0.000 1.386 218 I CB 0.492 38.494 38.000 0.003 0.000 1.490 218 I HN 1.033 nan 8.210 nan 0.000 0.452 219 G N 2.024 110.835 108.800 0.018 0.000 2.690 219 G HA2 -0.094 3.866 3.960 0.000 0.000 0.686 219 G HA3 -0.094 3.866 3.960 0.000 0.000 0.686 219 G C -0.660 174.211 174.900 -0.049 0.000 1.277 219 G CA -0.534 44.565 45.100 -0.000 0.000 0.799 219 G HN 0.481 nan 8.290 nan 0.000 0.613 220 R N -0.220 120.151 120.500 -0.216 0.000 2.664 220 R HA 0.561 4.901 4.340 0.000 0.000 0.260 220 R C -0.864 175.354 176.300 -0.137 0.000 1.062 220 R CA -0.950 55.085 56.100 -0.109 0.000 0.902 220 R CB 0.974 31.217 30.300 -0.095 0.000 1.258 220 R HN 0.719 nan 8.270 nan 0.000 0.465 221 I N 5.072 125.638 120.570 -0.005 0.000 2.342 221 I HA 0.461 4.631 4.170 0.000 0.000 0.291 221 I C 0.082 176.185 176.117 -0.024 0.000 1.010 221 I CA -0.634 60.676 61.300 0.017 0.000 1.308 221 I CB 1.433 39.472 38.000 0.066 0.000 1.400 221 I HN 0.485 nan 8.210 nan 0.000 0.488 222 V N 1.822 121.708 119.914 -0.046 0.000 3.165 222 V HA 0.605 4.725 4.120 0.000 0.000 0.309 222 V C -0.386 175.643 176.094 -0.108 0.000 1.267 222 V CA -0.639 61.625 62.300 -0.061 0.000 1.067 222 V CB 1.939 33.727 31.823 -0.059 0.000 1.082 222 V HN 0.588 nan 8.190 nan 0.000 0.451 223 T N 1.492 115.981 114.554 -0.108 0.000 2.749 223 T HA 0.757 5.107 4.350 0.000 0.000 0.287 223 T C 0.221 174.791 174.700 -0.216 0.000 0.970 223 T CA 0.372 62.370 62.100 -0.169 0.000 0.980 223 T CB 0.896 69.718 68.868 -0.077 0.000 0.924 223 T HN 1.326 nan 8.240 nan 0.000 0.456 224 G N 1.871 110.387 108.800 -0.474 0.000 2.597 224 G HA2 0.698 4.658 3.960 0.000 0.000 0.317 224 G HA3 0.698 4.658 3.960 0.000 0.000 0.317 224 G C -1.224 173.595 174.900 -0.136 0.000 1.230 224 G CA -0.701 44.204 45.100 -0.326 0.000 0.996 224 G HN 0.594 nan 8.290 nan 0.000 0.490 225 K N 0.077 120.618 120.400 0.234 0.000 2.397 225 K HA 0.409 4.729 4.320 0.000 0.000 0.253 225 K C -0.149 176.784 176.600 0.554 0.000 0.932 225 K CA -0.646 55.846 56.287 0.342 0.000 0.795 225 K CB 1.805 34.440 32.500 0.226 0.000 1.159 225 K HN 0.502 nan 8.250 nan 0.000 0.424 226 R N 1.684 122.450 120.500 0.444 0.000 2.543 226 R HA 0.244 4.584 4.340 0.000 0.000 0.268 226 R C 1.265 177.659 176.300 0.156 0.000 1.067 226 R CA -0.515 55.782 56.100 0.329 0.000 1.142 226 R CB 0.760 31.130 30.300 0.117 0.000 1.110 226 R HN 0.627 nan 8.270 nan 0.000 0.549 227 R N 1.131 121.556 120.500 -0.125 0.000 2.105 227 R HA -0.167 4.173 4.340 0.000 0.000 0.239 227 R C 0.733 176.885 176.300 -0.247 0.000 1.135 227 R CA 2.309 58.111 56.100 -0.497 0.000 0.967 227 R CB -0.184 29.375 30.300 -1.234 0.000 0.861 227 R HN 0.695 nan 8.270 nan 0.000 0.442 228 D N -1.549 118.759 120.400 -0.154 0.000 2.352 228 D HA 0.053 4.693 4.640 0.000 0.000 0.232 228 D C 1.071 177.360 176.300 -0.018 0.000 1.055 228 D CA 0.844 54.792 54.000 -0.086 0.000 0.891 228 D CB 0.227 40.981 40.800 -0.076 0.000 0.897 228 D HN 0.441 nan 8.370 nan 0.000 0.529 229 G N -0.065 108.750 108.800 0.024 0.000 2.217 229 G HA2 -0.277 3.683 3.960 0.000 0.000 0.246 229 G HA3 -0.277 3.683 3.960 0.000 0.000 0.246 229 G C 0.523 175.472 174.900 0.082 0.000 0.990 229 G CA 0.368 45.505 45.100 0.062 0.000 0.627 229 G HN 0.825 nan 8.290 nan 0.000 0.522 230 T N 0.782 115.384 114.554 0.080 0.000 2.884 230 T HA 0.558 4.908 4.350 0.000 0.000 0.298 230 T C 0.642 175.459 174.700 0.196 0.000 0.998 230 T CA 0.774 62.935 62.100 0.103 0.000 1.124 230 T CB 1.529 70.436 68.868 0.064 0.000 0.931 230 T HN 1.223 nan 8.240 nan 0.000 0.531 231 T N 0.543 115.208 114.554 0.186 0.000 2.927 231 T HA 0.767 5.117 4.350 0.000 0.000 0.281 231 T C -0.507 174.383 174.700 0.318 0.000 0.998 231 T CA -0.968 61.263 62.100 0.217 0.000 1.019 231 T CB 0.884 69.811 68.868 0.097 0.000 1.061 231 T HN 1.083 nan 8.240 nan 0.000 0.518 232 F N -2.026 117.945 119.950 0.035 0.000 2.725 232 F HA 0.671 5.198 4.527 0.000 0.000 0.309 232 F C -3.356 172.460 175.800 0.028 0.000 1.132 232 F CA -2.343 55.668 58.000 0.018 0.000 0.957 232 F CB 0.551 39.544 39.000 -0.013 0.000 1.286 232 F HN 0.489 nan 8.300 nan 0.000 0.440 233 P HA 0.468 nan 4.420 nan 0.000 0.280 233 P C -1.273 176.067 177.300 0.066 0.000 1.244 233 P CA -0.163 62.940 63.100 0.005 0.000 0.784 233 P CB 1.652 33.397 31.700 0.074 0.000 0.913 234 M N 0.577 120.164 119.600 -0.022 0.000 2.465 234 M HA 0.418 4.898 4.480 0.000 0.000 0.284 234 M C -0.871 175.472 176.300 0.073 0.000 1.212 234 M CA -0.920 54.424 55.300 0.073 0.000 0.910 234 M CB 2.597 35.221 32.600 0.040 0.000 1.725 234 M HN 0.269 nan 8.290 nan 0.000 0.477 235 H N 2.241 121.335 119.070 0.040 0.000 2.502 235 H HA 0.699 5.255 4.556 0.000 0.000 0.327 235 H C -2.132 173.234 175.328 0.062 0.000 1.099 235 H CA -0.508 55.558 56.048 0.029 0.000 1.323 235 H CB 1.738 31.507 29.762 0.012 0.000 1.450 235 H HN 0.754 nan 8.280 nan 0.000 0.502 236 L N 3.706 124.604 121.223 -0.542 0.000 2.385 236 L HA 0.369 4.709 4.340 0.000 0.000 0.273 236 L C -1.216 175.461 176.870 -0.322 0.000 0.990 236 L CA -0.227 54.454 54.840 -0.266 0.000 0.821 236 L CB 2.046 44.027 42.059 -0.131 0.000 1.279 236 L HN 0.489 nan 8.230 nan 0.000 0.412 237 S N 5.504 121.192 115.700 -0.020 0.000 2.521 237 S HA 0.747 5.217 4.470 0.000 0.000 0.295 237 S C -0.666 174.033 174.600 0.165 0.000 1.098 237 S CA -0.428 57.831 58.200 0.098 0.000 0.999 237 S CB 1.423 64.768 63.200 0.242 0.000 1.034 237 S HN 0.509 nan 8.310 nan 0.000 0.483 238 I N 1.887 122.522 120.570 0.109 0.000 2.433 238 I HA 0.599 4.769 4.170 0.000 0.000 0.292 238 I C 0.536 176.750 176.117 0.161 0.000 1.001 238 I CA -0.559 60.803 61.300 0.102 0.000 1.119 238 I CB 1.954 39.947 38.000 -0.011 0.000 1.289 238 I HN 0.725 nan 8.210 nan 0.000 0.438 239 G N 3.785 112.715 108.800 0.218 0.000 2.420 239 G HA2 0.532 4.492 3.960 0.000 0.000 0.331 239 G HA3 0.532 4.492 3.960 0.000 0.000 0.331 239 G C -1.290 173.746 174.900 0.227 0.000 1.168 239 G CA -0.352 44.887 45.100 0.232 0.000 0.936 239 G HN 0.614 nan 8.290 nan 0.000 0.479 240 E N 1.032 121.349 120.200 0.194 0.000 2.166 240 E HA 0.620 4.970 4.350 0.000 0.000 0.275 240 E C -0.400 176.232 176.600 0.053 0.000 0.941 240 E CA -0.446 56.051 56.400 0.162 0.000 0.784 240 E CB 1.210 31.048 29.700 0.229 0.000 1.115 240 E HN 0.408 nan 8.360 nan 0.000 0.399 241 M N 1.842 121.416 119.600 -0.043 0.000 2.704 241 M HA 0.377 4.857 4.480 0.000 0.000 0.284 241 M C -1.045 175.237 176.300 -0.031 0.000 1.275 241 M CA -0.959 54.333 55.300 -0.013 0.000 0.811 241 M CB 2.570 35.175 32.600 0.010 0.000 1.741 241 M HN 0.313 nan 8.290 nan 0.000 0.458 242 Q N 0.766 120.572 119.800 0.011 0.000 2.397 242 Q HA 0.706 5.046 4.340 0.000 0.000 0.275 242 Q C -1.535 174.501 176.000 0.059 0.000 1.090 242 Q CA -0.468 55.360 55.803 0.042 0.000 0.809 242 Q CB 2.713 31.457 28.738 0.011 0.000 1.362 242 Q HN 0.733 nan 8.270 nan 0.000 0.431 243 S N -0.728 115.054 115.700 0.136 0.000 2.543 243 S HA 0.521 4.991 4.470 0.000 0.000 0.273 243 S C 0.140 174.822 174.600 0.136 0.000 1.152 243 S CA 0.444 58.678 58.200 0.056 0.000 0.910 243 S CB 1.087 64.177 63.200 -0.184 0.000 1.105 243 S HN 0.923 nan 8.310 nan 0.000 0.465 244 G N 2.479 111.315 108.800 0.059 0.000 2.321 244 G HA2 0.026 3.986 3.960 0.000 0.000 0.287 244 G HA3 0.026 3.986 3.960 0.000 0.000 0.287 244 G C 1.501 176.432 174.900 0.053 0.000 1.018 244 G CA 1.284 46.419 45.100 0.058 0.000 0.855 244 G HN 2.351 nan 8.290 nan 0.000 0.507 245 G N -1.959 106.865 108.800 0.040 0.000 2.253 245 G HA2 -0.241 3.719 3.960 0.000 0.000 0.251 245 G HA3 -0.241 3.719 3.960 0.000 0.000 0.251 245 G C 0.173 175.072 174.900 -0.002 0.000 0.998 245 G CA 0.942 46.051 45.100 0.016 0.000 0.621 245 G HN 0.948 nan 8.290 nan 0.000 0.524 246 E N 1.387 121.592 120.200 0.009 0.000 2.212 246 E HA 0.510 4.860 4.350 0.000 0.000 0.270 246 E C -2.520 173.986 176.600 -0.156 0.000 0.956 246 E CA -1.981 54.361 56.400 -0.096 0.000 0.825 246 E CB 2.129 31.729 29.700 -0.167 0.000 1.167 246 E HN 0.249 nan 8.360 nan 0.000 0.400 247 P HA 0.249 nan 4.420 nan 0.000 0.279 247 P C -1.117 175.748 177.300 -0.726 0.000 1.239 247 P CA -0.129 62.719 63.100 -0.420 0.000 0.789 247 P CB 0.450 31.901 31.700 -0.415 0.000 0.933 248 Y N 1.338 121.298 120.300 -0.567 0.000 2.499 248 Y HA 0.525 5.075 4.550 0.000 0.000 0.347 248 Y C -0.053 175.471 175.900 -0.627 0.000 0.987 248 Y CA -0.505 57.326 58.100 -0.450 0.000 1.044 248 Y CB 1.830 40.169 38.460 -0.201 0.000 1.245 248 Y HN 0.204 nan 8.280 nan 0.000 0.461 249 F N 0.287 120.310 119.950 0.123 0.000 2.532 249 F HA 0.593 5.120 4.527 0.000 0.000 0.321 249 F C -0.085 175.723 175.800 0.015 0.000 1.089 249 F CA -0.936 57.096 58.000 0.053 0.000 0.926 249 F CB 2.154 41.162 39.000 0.013 0.000 1.168 249 F HN 0.217 nan 8.300 nan 0.000 0.459 250 T N 1.728 116.361 114.554 0.131 0.000 2.779 250 T HA 0.615 4.965 4.350 0.000 0.000 0.280 250 T C 0.054 174.620 174.700 -0.224 0.000 0.987 250 T CA -0.785 61.254 62.100 -0.101 0.000 0.966 250 T CB 1.301 70.072 68.868 -0.162 0.000 0.933 250 T HN 0.848 nan 8.240 nan 0.000 0.442 251 G N 2.194 110.805 108.800 -0.314 0.000 2.417 251 G HA2 0.640 4.600 3.960 0.000 0.000 0.320 251 G HA3 0.640 4.600 3.960 0.000 0.000 0.320 251 G C -1.094 173.563 174.900 -0.405 0.000 1.204 251 G CA -0.525 44.431 45.100 -0.240 0.000 0.923 251 G HN 0.567 nan 8.290 nan 0.000 0.466 252 F N 1.915 121.905 119.950 0.066 0.000 2.411 252 F HA 0.509 5.036 4.527 0.000 0.000 0.352 252 F C 0.203 176.057 175.800 0.091 0.000 1.123 252 F CA -0.814 57.231 58.000 0.075 0.000 1.044 252 F CB 2.365 41.409 39.000 0.073 0.000 1.135 252 F HN 0.185 nan 8.300 nan 0.000 0.461 253 V N 2.691 122.756 119.914 0.251 0.000 2.628 253 V HA 0.910 5.030 4.120 0.000 0.000 0.306 253 V C -0.131 176.086 176.094 0.205 0.000 1.045 253 V CA -0.989 61.444 62.300 0.221 0.000 0.905 253 V CB 1.565 33.541 31.823 0.256 0.000 0.997 253 V HN 0.750 nan 8.190 nan 0.000 0.436 254 R N 1.363 121.986 120.500 0.204 0.000 2.451 254 R HA 0.589 4.929 4.340 0.000 0.000 0.307 254 R C -0.727 175.675 176.300 0.169 0.000 0.965 254 R CA -0.799 55.399 56.100 0.164 0.000 0.865 254 R CB 0.977 31.366 30.300 0.148 0.000 1.174 254 R HN 0.876 nan 8.270 nan 0.000 0.455 255 D N 2.005 122.492 120.400 0.144 0.000 2.383 255 D HA 0.146 4.786 4.640 0.000 0.000 0.252 255 D C 0.039 176.450 176.300 0.184 0.000 1.166 255 D CA -0.267 53.839 54.000 0.176 0.000 0.879 255 D CB 1.073 41.892 40.800 0.032 0.000 1.164 255 D HN 0.303 nan 8.370 nan 0.000 0.462 256 L N 3.845 125.201 121.223 0.221 0.000 3.066 256 L HA 0.172 4.512 4.340 0.000 0.000 0.265 256 L C 1.913 178.918 176.870 0.224 0.000 1.232 256 L CA 0.160 55.131 54.840 0.219 0.000 1.031 256 L CB -0.354 41.776 42.059 0.118 0.000 1.379 256 L HN 0.468 nan 8.230 nan 0.000 0.563 257 T N -0.800 113.867 114.554 0.188 0.000 2.708 257 T HA -0.238 4.112 4.350 0.000 0.000 0.266 257 T C 1.698 176.448 174.700 0.084 0.000 1.037 257 T CA 1.862 64.040 62.100 0.131 0.000 1.146 257 T CB 0.200 69.110 68.868 0.070 0.000 0.865 257 T HN 0.395 nan 8.240 nan 0.000 0.435 258 E N 0.317 120.544 120.200 0.045 0.000 2.058 258 E HA -0.239 4.112 4.350 0.000 0.000 0.194 258 E C 2.124 178.686 176.600 -0.064 0.000 0.997 258 E CA 1.338 57.711 56.400 -0.045 0.000 0.801 258 E CB -0.094 29.531 29.700 -0.125 0.000 0.746 258 E HN 0.629 nan 8.360 nan 0.000 0.450 259 H N -0.035 119.046 119.070 0.018 0.000 2.319 259 H HA -0.156 4.400 4.556 0.000 0.000 0.299 259 H C 2.244 177.585 175.328 0.020 0.000 1.092 259 H CA 1.764 57.823 56.048 0.017 0.000 1.302 259 H CB -0.198 29.576 29.762 0.021 0.000 1.373 259 H HN 0.386 nan 8.280 nan 0.000 0.497 260 Q N 0.829 120.725 119.800 0.159 0.000 2.124 260 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 260 Q C 2.173 178.209 176.000 0.060 0.000 0.977 260 Q CA 1.170 57.032 55.803 0.097 0.000 0.850 260 Q CB 0.206 29.000 28.738 0.093 0.000 0.901 260 Q HN 0.561 nan 8.270 nan 0.000 0.429 261 Q N -0.616 119.211 119.800 0.045 0.000 2.016 261 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 261 Q C 2.153 178.158 176.000 0.009 0.000 0.978 261 Q CA 1.886 57.701 55.803 0.021 0.000 0.833 261 Q CB -0.177 28.565 28.738 0.007 0.000 0.895 261 Q HN 0.397 nan 8.270 nan 0.000 0.427 262 T N 1.468 116.020 114.554 -0.004 0.000 2.684 262 T HA -0.258 4.092 4.350 0.000 0.000 0.267 262 T C 1.833 176.537 174.700 0.007 0.000 1.036 262 T CA 1.768 63.861 62.100 -0.012 0.000 1.148 262 T CB -0.291 68.556 68.868 -0.036 0.000 0.863 262 T HN 0.351 nan 8.240 nan 0.000 0.436 263 Q N 0.666 120.481 119.800 0.024 0.000 2.061 263 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 263 Q C 2.485 178.498 176.000 0.022 0.000 0.984 263 Q CA 1.605 57.426 55.803 0.029 0.000 0.846 263 Q CB -0.337 28.428 28.738 0.046 0.000 0.902 263 Q HN 0.550 nan 8.270 nan 0.000 0.421 264 A N 0.607 123.441 122.820 0.023 0.000 1.933 264 A HA -0.199 4.121 4.320 0.000 0.000 0.218 264 A C 2.061 179.653 177.584 0.012 0.000 1.175 264 A CA 1.586 53.634 52.037 0.019 0.000 0.628 264 A CB -0.518 18.494 19.000 0.021 0.000 0.814 264 A HN 0.318 nan 8.150 nan 0.000 0.444 265 R N 0.065 120.570 120.500 0.009 0.000 2.066 265 R HA 0.055 4.395 4.340 0.000 0.000 0.232 265 R C 1.875 178.177 176.300 0.004 0.000 1.131 265 R CA 1.516 57.618 56.100 0.004 0.000 0.955 265 R CB -0.847 29.453 30.300 -0.001 0.000 0.851 265 R HN 0.495 nan 8.270 nan 0.000 0.432 266 L N 0.288 121.513 121.223 0.005 0.000 2.131 266 L HA -0.162 4.178 4.340 0.000 0.000 0.210 266 L C 2.697 179.571 176.870 0.006 0.000 1.092 266 L CA 1.619 56.462 54.840 0.004 0.000 0.759 266 L CB -0.459 41.603 42.059 0.006 0.000 0.903 266 L HN 0.421 nan 8.230 nan 0.000 0.435 267 Q N 0.488 120.293 119.800 0.008 0.000 2.083 267 Q HA -0.236 4.104 4.340 0.000 0.000 0.198 267 Q C 2.051 178.055 176.000 0.007 0.000 0.969 267 Q CA 1.756 57.564 55.803 0.008 0.000 0.838 267 Q CB 0.106 28.851 28.738 0.011 0.000 0.900 267 Q HN 0.663 nan 8.270 nan 0.000 0.436 268 E N -0.049 120.155 120.200 0.007 0.000 2.268 268 E HA -0.142 4.208 4.350 0.000 0.000 0.195 268 E C 0.938 177.540 176.600 0.004 0.000 0.995 268 E CA 0.659 57.062 56.400 0.005 0.000 0.836 268 E CB -0.146 29.558 29.700 0.006 0.000 0.763 268 E HN 0.362 nan 8.360 nan 0.000 0.491 269 L N 1.732 122.957 121.223 0.003 0.000 2.888 269 L HA 0.192 4.532 4.340 0.000 0.000 0.237 269 L C 0.379 177.250 176.870 0.002 0.000 1.288 269 L CA -0.311 54.530 54.840 0.002 0.000 1.110 269 L CB -0.956 41.104 42.059 0.001 0.000 1.441 269 L HN 0.313 nan 8.230 nan 0.000 0.474 270 Q N 0.000 119.802 119.800 0.003 0.000 2.315 270 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 270 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 270 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 270 Q HN 0.000 nan 8.270 nan 0.000 0.481