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 3hf5_1_C DATA FIRST_RESID -2 DATA SEQUENCE EGRMIRILYL LVKPESMSHE QFRKECVVHF QMSAGMPGLH KYEVRLVAGN DATA SEQUENCE PTDTHVPYLD VGRIDAIGEC WFASEEQYQV YMESDIRKAW FEHGKYFIGQ DATA SEQUENCE LKPFVTEELV 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 -2 E HA 0.000 nan 4.350 nan 0.000 0.291 -2 E C 0.000 176.608 176.600 0.013 0.000 1.382 -2 E CA 0.000 56.406 56.400 0.010 0.000 0.976 -2 E CB 0.000 29.705 29.700 0.008 0.000 0.812 -1 G N 2.034 110.843 108.800 0.014 0.000 2.283 -1 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.280 -1 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.280 -1 G C 0.019 174.931 174.900 0.021 0.000 1.029 -1 G CA 0.815 45.926 45.100 0.017 0.000 0.840 -1 G HN 0.235 nan 8.290 nan 0.000 0.505 0 R N -1.185 119.330 120.500 0.024 0.000 2.583 0 R HA 0.555 4.895 4.340 -0.001 0.000 0.268 0 R C 0.981 177.309 176.300 0.046 0.000 1.101 0 R CA -1.084 55.035 56.100 0.033 0.000 1.180 0 R CB 0.199 30.518 30.300 0.032 0.000 1.128 0 R HN 0.353 nan 8.270 nan 0.000 0.568 1 M N 1.101 120.741 119.600 0.067 0.000 2.245 1 M HA 0.118 4.597 4.480 -0.001 0.000 0.344 1 M C -0.113 176.247 176.300 0.099 0.000 1.170 1 M CA 0.460 55.823 55.300 0.104 0.000 1.135 1 M CB 0.358 33.069 32.600 0.184 0.000 1.574 1 M HN 0.359 nan 8.290 nan 0.000 0.452 2 I N 5.250 125.906 120.570 0.142 0.000 2.471 2 I HA 0.159 4.328 4.170 -0.001 0.000 0.286 2 I C -0.050 176.155 176.117 0.146 0.000 1.079 2 I CA 0.252 61.631 61.300 0.132 0.000 1.398 2 I CB 0.238 38.338 38.000 0.167 0.000 1.403 2 I HN 0.614 nan 8.210 nan 0.000 0.530 3 R N 7.017 127.512 120.500 -0.008 0.000 2.621 3 R HA 0.715 5.054 4.340 -0.001 0.000 0.292 3 R C -1.184 175.056 176.300 -0.099 0.000 0.969 3 R CA -0.737 55.251 56.100 -0.187 0.000 0.887 3 R CB 2.336 32.377 30.300 -0.431 0.000 1.180 3 R HN 0.517 nan 8.270 nan 0.000 0.450 4 I N 3.631 124.168 120.570 -0.055 0.000 2.447 4 I HA 0.326 4.496 4.170 -0.001 0.000 0.287 4 I C -0.479 175.530 176.117 -0.180 0.000 1.023 4 I CA -0.742 60.508 61.300 -0.083 0.000 1.083 4 I CB 1.771 39.805 38.000 0.056 0.000 1.245 4 I HN 0.338 nan 8.210 nan 0.000 0.434 5 L N 6.347 127.436 121.223 -0.225 0.000 2.343 5 L HA 0.527 4.866 4.340 -0.001 0.000 0.275 5 L C -1.397 175.319 176.870 -0.257 0.000 1.056 5 L CA -0.516 54.276 54.840 -0.079 0.000 0.804 5 L CB 1.586 43.696 42.059 0.084 0.000 1.203 5 L HN 0.498 nan 8.230 nan 0.000 0.440 6 Y N 3.067 123.449 120.300 0.137 0.000 2.406 6 Y HA 0.408 4.958 4.550 -0.000 0.000 0.340 6 Y C -0.343 175.602 175.900 0.076 0.000 0.975 6 Y CA -0.705 57.433 58.100 0.064 0.000 1.056 6 Y CB 1.862 40.361 38.460 0.066 0.000 1.210 6 Y HN 0.303 nan 8.280 nan 0.000 0.448 7 L N 4.815 126.121 121.223 0.139 0.000 2.276 7 L HA 0.465 4.805 4.340 -0.001 0.000 0.286 7 L C -1.050 175.863 176.870 0.072 0.000 1.061 7 L CA -0.700 54.211 54.840 0.118 0.000 0.807 7 L CB 0.632 42.740 42.059 0.082 0.000 1.177 7 L HN 0.387 nan 8.230 nan 0.000 0.429 8 L N 4.235 125.509 121.223 0.085 0.000 2.329 8 L HA 0.583 4.922 4.340 -0.001 0.000 0.279 8 L C -0.209 176.639 176.870 -0.036 0.000 1.014 8 L CA -0.346 54.509 54.840 0.026 0.000 0.814 8 L CB 2.107 44.239 42.059 0.122 0.000 1.257 8 L HN 0.208 nan 8.230 nan 0.000 0.424 9 V N 2.726 122.555 119.914 -0.141 0.000 2.487 9 V HA 0.433 4.552 4.120 -0.001 0.000 0.298 9 V C 0.023 175.886 176.094 -0.384 0.000 1.028 9 V CA -1.144 61.011 62.300 -0.242 0.000 0.860 9 V CB 1.677 33.398 31.823 -0.170 0.000 0.991 9 V HN 0.788 nan 8.190 nan 0.000 0.427 10 K N 5.005 124.998 120.400 -0.678 0.000 2.230 10 K HA 0.417 4.736 4.320 -0.001 0.000 0.253 10 K C -2.666 173.702 176.600 -0.387 0.000 1.008 10 K CA -1.259 54.593 56.287 -0.725 0.000 0.910 10 K CB 0.120 31.918 32.500 -1.171 0.000 0.994 10 K HN 0.324 nan 8.250 nan 0.000 0.495 11 P HA -0.012 nan 4.420 nan 0.000 0.271 11 P C -0.358 176.821 177.300 -0.202 0.000 1.218 11 P CA -0.239 62.736 63.100 -0.208 0.000 0.780 11 P CB 0.945 32.540 31.700 -0.175 0.000 0.901 12 E N 1.067 121.173 120.200 -0.157 0.000 2.153 12 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 12 E C 1.274 177.803 176.600 -0.117 0.000 0.988 12 E CA 1.957 58.274 56.400 -0.138 0.000 0.811 12 E CB -1.155 28.486 29.700 -0.098 0.000 0.746 12 E HN 0.347 nan 8.360 nan 0.000 0.466 13 S N -0.585 115.058 115.700 -0.096 0.000 2.561 13 S HA 0.047 4.516 4.470 -0.001 0.000 0.225 13 S C 0.857 175.417 174.600 -0.067 0.000 0.977 13 S CA 0.004 58.165 58.200 -0.064 0.000 0.926 13 S CB -0.343 62.834 63.200 -0.038 0.000 0.769 13 S HN 0.364 nan 8.310 nan 0.000 0.533 14 M N 3.149 122.684 119.600 -0.108 0.000 2.300 14 M HA 0.415 4.894 4.480 -0.001 0.000 0.348 14 M C -0.030 176.206 176.300 -0.107 0.000 1.151 14 M CA -0.485 54.761 55.300 -0.091 0.000 1.046 14 M CB 1.697 34.231 32.600 -0.109 0.000 1.647 14 M HN 0.316 nan 8.290 nan 0.000 0.451 15 S N 2.109 117.784 115.700 -0.041 0.000 2.593 15 S HA 0.133 4.602 4.470 -0.001 0.000 0.269 15 S C 0.669 175.260 174.600 -0.015 0.000 1.334 15 S CA -0.116 58.065 58.200 -0.032 0.000 1.015 15 S CB 0.539 63.761 63.200 0.038 0.000 0.912 15 S HN 0.909 nan 8.310 nan 0.000 0.541 16 H N 0.451 119.556 119.070 0.059 0.000 2.352 16 H HA -0.081 4.474 4.556 -0.001 0.000 0.299 16 H C 2.143 177.567 175.328 0.159 0.000 1.097 16 H CA 2.211 58.324 56.048 0.108 0.000 1.311 16 H CB -0.066 29.735 29.762 0.064 0.000 1.377 16 H HN 0.825 nan 8.280 nan 0.000 0.504 17 E N 0.616 120.947 120.200 0.218 0.000 2.077 17 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 17 E C 2.232 178.912 176.600 0.134 0.000 0.989 17 E CA 1.184 57.677 56.400 0.155 0.000 0.800 17 E CB -0.049 29.715 29.700 0.107 0.000 0.746 17 E HN 0.316 nan 8.360 nan 0.000 0.452 18 Q N -0.683 119.192 119.800 0.124 0.000 2.124 18 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 18 Q C 1.904 177.977 176.000 0.123 0.000 0.977 18 Q CA 1.688 57.553 55.803 0.105 0.000 0.850 18 Q CB -0.660 28.129 28.738 0.085 0.000 0.901 18 Q HN 0.443 nan 8.270 nan 0.000 0.429 19 F N 0.589 120.550 119.950 0.018 0.000 2.134 19 F HA -0.114 4.412 4.527 -0.002 0.000 0.299 19 F C 2.288 178.137 175.800 0.082 0.000 1.097 19 F CA 1.842 59.875 58.000 0.054 0.000 1.264 19 F CB -0.261 38.760 39.000 0.036 0.000 1.001 19 F HN 0.064 nan 8.300 nan 0.000 0.479 20 R N 0.771 121.310 120.500 0.065 0.000 2.081 20 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 20 R C 2.195 178.441 176.300 -0.089 0.000 1.131 20 R CA 1.827 57.903 56.100 -0.040 0.000 0.960 20 R CB -0.261 30.086 30.300 0.079 0.000 0.856 20 R HN 0.280 nan 8.270 nan 0.000 0.436 21 K N 0.047 120.428 120.400 -0.032 0.000 2.057 21 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 21 K C 1.982 178.531 176.600 -0.085 0.000 1.049 21 K CA 1.484 57.756 56.287 -0.025 0.000 0.931 21 K CB -0.014 32.500 32.500 0.024 0.000 0.714 21 K HN 0.199 nan 8.250 nan 0.000 0.440 22 E N 0.455 120.554 120.200 -0.169 0.000 2.208 22 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 22 E C 2.139 178.319 176.600 -0.700 0.000 0.988 22 E CA 0.658 56.856 56.400 -0.336 0.000 0.828 22 E CB -0.444 29.023 29.700 -0.389 0.000 0.763 22 E HN 0.303 nan 8.360 nan 0.000 0.478 23 C N 0.434 119.351 119.300 -0.638 0.000 2.429 23 C HA -0.080 4.379 4.460 -0.001 0.000 0.277 23 C C 2.849 177.825 174.990 -0.024 0.000 1.262 23 C CA 0.452 59.250 59.018 -0.366 0.000 1.733 23 C CB -0.865 26.717 27.740 -0.264 0.000 2.010 23 C HN 0.195 nan 8.230 nan 0.000 0.483 24 V N 0.391 120.292 119.914 -0.021 0.000 2.358 24 V HA -0.175 3.945 4.120 -0.001 0.000 0.246 24 V C 2.415 178.599 176.094 0.151 0.000 1.047 24 V CA 1.924 64.285 62.300 0.100 0.000 1.035 24 V CB -0.649 31.202 31.823 0.047 0.000 0.658 24 V HN 0.452 nan 8.190 nan 0.000 0.452 25 V N -0.422 119.516 119.914 0.039 0.000 2.332 25 V HA -0.321 3.799 4.120 -0.001 0.000 0.248 25 V C 2.409 178.543 176.094 0.067 0.000 1.055 25 V CA 2.505 64.802 62.300 -0.005 0.000 1.038 25 V CB -0.861 30.898 31.823 -0.108 0.000 0.651 25 V HN 0.634 nan 8.190 nan 0.000 0.450 26 H N -0.809 118.280 119.070 0.031 0.000 2.352 26 H HA -0.214 4.341 4.556 -0.001 0.000 0.299 26 H C 1.900 177.527 175.328 0.497 0.000 1.097 26 H CA 2.233 58.450 56.048 0.282 0.000 1.311 26 H CB -0.315 29.566 29.762 0.198 0.000 1.377 26 H HN 0.427 nan 8.280 nan 0.000 0.504 27 F N 1.109 121.314 119.950 0.425 0.000 2.102 27 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 27 F C 2.305 178.207 175.800 0.169 0.000 1.105 27 F CA 1.697 59.942 58.000 0.408 0.000 1.239 27 F CB -0.358 38.819 39.000 0.294 0.000 0.991 27 F HN 0.206 nan 8.300 nan 0.000 0.474 28 Q N -0.230 119.570 119.800 0.000 0.000 2.124 28 Q HA -0.224 4.115 4.340 -0.001 0.000 0.202 28 Q C 2.270 178.132 176.000 -0.230 0.000 0.977 28 Q CA 2.002 57.709 55.803 -0.159 0.000 0.850 28 Q CB -0.299 28.436 28.738 -0.004 0.000 0.901 28 Q HN 0.501 nan 8.270 nan 0.000 0.429 29 M N 0.391 119.897 119.600 -0.158 0.000 2.202 29 M HA -0.160 4.319 4.480 -0.001 0.000 0.262 29 M C 2.305 178.329 176.300 -0.460 0.000 1.063 29 M CA 1.576 56.748 55.300 -0.212 0.000 1.097 29 M CB -0.235 32.348 32.600 -0.028 0.000 1.382 29 M HN 0.200 nan 8.290 nan 0.000 0.413 30 S N 0.266 115.609 115.700 -0.596 0.000 2.515 30 S HA 0.174 4.643 4.470 -0.001 0.000 0.231 30 S C 1.013 175.277 174.600 -0.560 0.000 0.987 30 S CA 0.098 57.790 58.200 -0.848 0.000 0.936 30 S CB -0.585 62.193 63.200 -0.704 0.000 0.766 30 S HN 0.353 nan 8.310 nan 0.000 0.528 31 A N 1.061 123.602 122.820 -0.465 0.000 2.546 31 A HA 0.489 4.808 4.320 -0.001 0.000 0.243 31 A C 1.529 178.956 177.584 -0.263 0.000 1.063 31 A CA 0.236 52.064 52.037 -0.348 0.000 0.757 31 A CB -1.188 17.638 19.000 -0.289 0.000 0.991 31 A HN 1.622 nan 8.150 nan 0.000 0.503 32 G N 1.466 110.142 108.800 -0.207 0.000 2.187 32 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.261 32 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.261 32 G C 0.323 175.136 174.900 -0.146 0.000 1.000 32 G CA 0.662 45.674 45.100 -0.147 0.000 0.718 32 G HN 1.291 nan 8.290 nan 0.000 0.519 33 M N 1.075 120.556 119.600 -0.199 0.000 2.219 33 M HA 0.430 4.909 4.480 -0.001 0.000 0.353 33 M C -1.800 174.476 176.300 -0.039 0.000 1.304 33 M CA -1.446 53.747 55.300 -0.177 0.000 1.115 33 M CB 0.534 32.948 32.600 -0.311 0.000 1.664 33 M HN -0.050 nan 8.290 nan 0.000 0.459 34 P HA 0.073 nan 4.420 nan 0.000 0.264 34 P C 0.443 177.848 177.300 0.175 0.000 1.183 34 P CA 1.193 64.325 63.100 0.053 0.000 0.763 34 P CB 0.442 32.154 31.700 0.020 0.000 0.807 35 G N 1.681 110.584 108.800 0.172 0.000 2.245 35 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.264 35 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.264 35 G C -0.109 174.986 174.900 0.325 0.000 0.985 35 G CA 0.052 45.311 45.100 0.265 0.000 0.625 35 G HN 0.586 nan 8.290 nan 0.000 0.536 36 L N 1.029 122.381 121.223 0.214 0.000 2.265 36 L HA 0.590 4.929 4.340 -0.001 0.000 0.288 36 L C 1.426 178.326 176.870 0.049 0.000 1.058 36 L CA -0.172 54.702 54.840 0.057 0.000 0.809 36 L CB 0.741 42.802 42.059 0.003 0.000 1.179 36 L HN 0.288 nan 8.230 nan 0.000 0.429 37 H N 4.747 123.786 119.070 -0.051 0.000 2.384 37 H HA 0.104 4.660 4.556 -0.001 0.000 0.300 37 H C -0.055 175.229 175.328 -0.073 0.000 1.057 37 H CA 0.817 56.849 56.048 -0.026 0.000 1.370 37 H CB 0.662 30.436 29.762 0.021 0.000 1.417 37 H HN 0.602 nan 8.280 nan 0.000 0.527 38 K N -0.495 119.847 120.400 -0.097 0.000 2.557 38 K HA 0.149 4.468 4.320 -0.001 0.000 0.261 38 K C -2.337 174.418 176.600 0.258 0.000 0.932 38 K CA -0.734 55.450 56.287 -0.172 0.000 0.829 38 K CB 2.055 34.153 32.500 -0.671 0.000 1.358 38 K HN 0.027 nan 8.250 nan 0.000 0.430 39 Y N 1.809 122.210 120.300 0.169 0.000 2.425 39 Y HA 0.477 5.026 4.550 -0.001 0.000 0.344 39 Y C -1.432 174.766 175.900 0.496 0.000 0.969 39 Y CA -0.679 57.665 58.100 0.406 0.000 1.052 39 Y CB 2.028 40.702 38.460 0.355 0.000 1.215 39 Y HN 0.745 nan 8.280 nan 0.000 0.451 40 E N 4.520 124.635 120.200 -0.142 0.000 2.272 40 E HA 0.655 5.004 4.350 -0.001 0.000 0.269 40 E C -2.194 174.130 176.600 -0.460 0.000 0.877 40 E CA -0.902 55.390 56.400 -0.181 0.000 0.755 40 E CB 2.324 32.112 29.700 0.146 0.000 1.192 40 E HN 0.566 nan 8.360 nan 0.000 0.422 41 V N 4.564 124.306 119.914 -0.286 0.000 2.760 41 V HA 0.672 4.791 4.120 -0.001 0.000 0.309 41 V C -1.465 174.614 176.094 -0.025 0.000 1.077 41 V CA -0.450 61.801 62.300 -0.082 0.000 0.910 41 V CB 1.821 33.715 31.823 0.119 0.000 1.008 41 V HN 0.739 nan 8.190 nan 0.000 0.424 42 R N 5.183 125.707 120.500 0.039 0.000 2.725 42 R HA 0.625 4.964 4.340 -0.001 0.000 0.277 42 R C -1.274 175.083 176.300 0.096 0.000 0.987 42 R CA -0.838 55.286 56.100 0.040 0.000 0.901 42 R CB 2.325 32.648 30.300 0.038 0.000 1.207 42 R HN 0.643 nan 8.270 nan 0.000 0.463 43 L N 1.705 122.983 121.223 0.093 0.000 2.436 43 L HA 0.286 4.625 4.340 -0.001 0.000 0.265 43 L C 0.057 176.997 176.870 0.117 0.000 1.168 43 L CA -0.774 54.154 54.840 0.146 0.000 0.815 43 L CB 0.963 43.105 42.059 0.140 0.000 1.109 43 L HN 0.275 nan 8.230 nan 0.000 0.462 44 V N 2.420 122.412 119.914 0.132 0.000 2.405 44 V HA 0.119 4.238 4.120 -0.001 0.000 0.264 44 V C 0.908 177.040 176.094 0.064 0.000 1.048 44 V CA 0.398 62.752 62.300 0.090 0.000 0.966 44 V CB 0.760 32.636 31.823 0.089 0.000 1.015 44 V HN 1.003 nan 8.190 nan 0.000 0.477 45 A N 4.150 126.997 122.820 0.044 0.000 2.085 45 A HA 0.655 4.974 4.320 -0.001 0.000 0.208 45 A C 1.054 178.644 177.584 0.011 0.000 1.191 45 A CA 0.718 52.769 52.037 0.023 0.000 0.799 45 A CB 0.307 19.320 19.000 0.021 0.000 0.877 45 A HN 0.949 nan 8.150 nan 0.000 0.473 46 G N -0.677 108.134 108.800 0.018 0.000 2.718 46 G HA2 0.486 4.445 3.960 -0.001 0.000 0.295 46 G HA3 0.486 4.445 3.960 -0.001 0.000 0.295 46 G C -1.492 173.422 174.900 0.023 0.000 1.421 46 G CA -0.530 44.576 45.100 0.010 0.000 0.902 46 G HN 0.037 nan 8.290 nan 0.000 0.501 47 N N 2.096 120.806 118.700 0.017 0.000 2.765 47 N HA 0.242 4.981 4.740 -0.001 0.000 0.277 47 N C -2.497 173.014 175.510 0.002 0.000 1.750 47 N CA -0.606 52.468 53.050 0.041 0.000 0.827 47 N CB 2.041 40.563 38.487 0.057 0.000 1.200 47 N HN 0.413 nan 8.380 nan 0.000 0.494 48 P HA 0.148 nan 4.420 nan 0.000 0.272 48 P C 0.697 177.918 177.300 -0.133 0.000 1.223 48 P CA 0.031 63.092 63.100 -0.065 0.000 0.784 48 P CB 1.059 32.734 31.700 -0.041 0.000 0.923 49 T N -4.112 110.282 114.554 -0.267 0.000 3.043 49 T HA 0.009 4.358 4.350 -0.001 0.000 0.272 49 T C 0.388 174.893 174.700 -0.324 0.000 0.990 49 T CA -0.328 61.453 62.100 -0.532 0.000 0.897 49 T CB -0.357 68.024 68.868 -0.811 0.000 1.111 49 T HN 0.442 nan 8.240 nan 0.000 0.529 50 D N 2.932 123.191 120.400 -0.235 0.000 2.801 50 D HA 0.024 4.664 4.640 -0.001 0.000 0.232 50 D C 1.116 177.174 176.300 -0.404 0.000 1.128 50 D CA -0.092 53.743 54.000 -0.276 0.000 1.003 50 D CB 0.228 40.890 40.800 -0.231 0.000 1.110 50 D HN 0.445 nan 8.370 nan 0.000 0.477 51 T N -3.213 111.192 114.554 -0.248 0.000 3.088 51 T HA -0.110 4.240 4.350 -0.001 0.000 0.259 51 T C 0.982 175.606 174.700 -0.128 0.000 1.122 51 T CA 0.474 62.487 62.100 -0.145 0.000 1.095 51 T CB -0.178 68.727 68.868 0.062 0.000 0.930 51 T HN 0.427 nan 8.240 nan 0.000 0.508 52 H N 0.129 119.216 119.070 0.029 0.000 4.856 52 H HA -0.203 4.352 4.556 -0.001 0.000 0.059 52 H C 1.049 176.393 175.328 0.026 0.000 0.596 52 H CA 1.598 57.658 56.048 0.020 0.000 0.946 52 H CB -2.281 27.489 29.762 0.014 0.000 0.453 52 H HN 0.660 nan 8.280 nan 0.000 0.801 53 V N 1.906 121.918 119.914 0.164 0.000 3.237 53 V HA 0.346 4.465 4.120 -0.001 0.000 0.305 53 V C -1.891 174.251 176.094 0.080 0.000 1.096 53 V CA -1.105 61.251 62.300 0.093 0.000 1.130 53 V CB 0.107 31.971 31.823 0.069 0.000 1.048 53 V HN 0.103 nan 8.190 nan 0.000 0.484 54 P HA 0.057 nan 4.420 nan 0.000 0.262 54 P C -0.949 176.408 177.300 0.095 0.000 1.182 54 P CA 0.420 63.562 63.100 0.070 0.000 0.761 54 P CB -0.102 31.620 31.700 0.038 0.000 0.795 55 Y N 4.692 124.984 120.300 -0.014 0.000 2.377 55 Y HA 0.292 4.841 4.550 -0.002 0.000 0.330 55 Y C -0.371 175.522 175.900 -0.012 0.000 1.108 55 Y CA -0.603 57.486 58.100 -0.019 0.000 1.308 55 Y CB 0.315 38.760 38.460 -0.026 0.000 1.216 55 Y HN 0.211 nan 8.280 nan 0.000 0.518 56 L N 7.347 128.186 121.223 -0.639 0.000 2.255 56 L HA 0.308 4.648 4.340 -0.001 0.000 0.289 56 L C -0.886 175.460 176.870 -0.873 0.000 1.046 56 L CA -0.135 54.370 54.840 -0.560 0.000 0.816 56 L CB 0.377 42.252 42.059 -0.308 0.000 1.197 56 L HN 0.660 nan 8.230 nan 0.000 0.427 57 D N 3.548 123.609 120.400 -0.564 0.000 2.313 57 D HA 0.173 4.813 4.640 -0.001 0.000 0.239 57 D C 0.632 176.839 176.300 -0.156 0.000 1.142 57 D CA -0.093 53.711 54.000 -0.327 0.000 0.847 57 D CB 1.520 42.295 40.800 -0.041 0.000 1.082 57 D HN 0.412 nan 8.370 nan 0.000 0.480 58 V N 1.685 121.534 119.914 -0.109 0.000 3.319 58 V HA 0.543 4.663 4.120 -0.001 0.000 0.317 58 V C 1.022 177.107 176.094 -0.014 0.000 1.411 58 V CA 0.448 62.720 62.300 -0.048 0.000 1.112 58 V CB -0.439 31.369 31.823 -0.025 0.000 1.031 58 V HN 0.725 nan 8.190 nan 0.000 0.448 59 G N 1.209 110.008 108.800 -0.001 0.000 2.642 59 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.231 59 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.231 59 G C -0.230 174.682 174.900 0.020 0.000 1.338 59 G CA 0.038 45.144 45.100 0.010 0.000 0.883 59 G HN 0.766 nan 8.290 nan 0.000 0.570 60 R N 0.067 120.572 120.500 0.009 0.000 2.202 60 R HA 0.491 4.830 4.340 -0.001 0.000 0.334 60 R C -0.157 176.142 176.300 -0.001 0.000 1.036 60 R CA -0.725 55.383 56.100 0.013 0.000 0.878 60 R CB 0.043 30.349 30.300 0.010 0.000 1.067 60 R HN 0.395 nan 8.270 nan 0.000 0.457 61 I N 4.294 124.875 120.570 0.018 0.000 2.377 61 I HA 0.131 4.300 4.170 -0.001 0.000 0.293 61 I C 0.577 176.714 176.117 0.034 0.000 0.987 61 I CA -0.380 60.931 61.300 0.019 0.000 1.185 61 I CB 1.758 39.788 38.000 0.051 0.000 1.341 61 I HN 0.662 nan 8.210 nan 0.000 0.455 62 D N 4.082 124.486 120.400 0.006 0.000 2.277 62 D HA 0.252 4.891 4.640 -0.001 0.000 0.209 62 D C 0.604 177.055 176.300 0.252 0.000 0.970 62 D CA 0.738 54.767 54.000 0.047 0.000 0.874 62 D CB 1.185 41.807 40.800 -0.295 0.000 0.982 62 D HN 0.616 nan 8.370 nan 0.000 0.504 63 A N 0.185 123.170 122.820 0.274 0.000 2.609 63 A HA 0.580 4.899 4.320 -0.001 0.000 0.291 63 A C -1.701 176.015 177.584 0.219 0.000 1.096 63 A CA -0.563 51.658 52.037 0.306 0.000 0.684 63 A CB 1.551 20.818 19.000 0.444 0.000 1.282 63 A HN -0.064 nan 8.150 nan 0.000 0.412 64 I N 1.298 121.981 120.570 0.188 0.000 2.436 64 I HA 0.562 4.731 4.170 -0.001 0.000 0.289 64 I C 0.639 176.865 176.117 0.182 0.000 1.010 64 I CA -0.253 61.153 61.300 0.177 0.000 1.098 64 I CB 0.848 38.931 38.000 0.137 0.000 1.266 64 I HN 0.832 nan 8.210 nan 0.000 0.434 65 G N 4.227 113.177 108.800 0.250 0.000 2.454 65 G HA2 0.688 4.647 3.960 -0.001 0.000 0.329 65 G HA3 0.688 4.647 3.960 -0.001 0.000 0.329 65 G C -1.158 173.952 174.900 0.351 0.000 1.177 65 G CA -0.342 44.921 45.100 0.271 0.000 0.951 65 G HN 0.608 nan 8.290 nan 0.000 0.485 66 E N -0.668 119.708 120.200 0.293 0.000 2.335 66 E HA 0.443 4.793 4.350 -0.001 0.000 0.280 66 E C -1.536 175.287 176.600 0.372 0.000 0.918 66 E CA -0.652 55.875 56.400 0.213 0.000 0.765 66 E CB 1.869 31.494 29.700 -0.126 0.000 1.218 66 E HN 0.542 nan 8.360 nan 0.000 0.425 67 C N 4.159 123.638 119.300 0.299 0.000 2.456 67 C HA 0.581 5.040 4.460 -0.001 0.000 0.325 67 C C -0.835 174.080 174.990 -0.125 0.000 1.217 67 C CA -0.567 58.608 59.018 0.262 0.000 1.687 67 C CB 0.504 28.426 27.740 0.304 0.000 2.270 67 C HN 0.612 nan 8.230 nan 0.000 0.499 68 W N 2.022 123.104 121.300 -0.363 0.000 2.632 68 W HA 0.608 5.267 4.660 -0.002 0.000 0.328 68 W C -1.243 174.905 176.519 -0.619 0.000 1.044 68 W CA -0.418 56.761 57.345 -0.277 0.000 1.225 68 W CB 1.533 31.016 29.460 0.039 0.000 1.396 68 W HN 0.521 nan 8.180 nan 0.000 0.499 69 F N 0.572 120.698 119.950 0.293 0.000 2.540 69 F HA 0.389 4.915 4.527 -0.002 0.000 0.317 69 F C 0.875 176.756 175.800 0.136 0.000 1.104 69 F CA -0.841 57.280 58.000 0.201 0.000 0.913 69 F CB 1.439 40.548 39.000 0.181 0.000 1.170 69 F HN 0.445 nan 8.300 nan 0.000 0.450 70 A N 1.512 124.476 122.820 0.240 0.000 2.067 70 A HA 0.299 4.618 4.320 -0.001 0.000 0.217 70 A C 0.626 178.277 177.584 0.111 0.000 1.156 70 A CA 1.220 53.307 52.037 0.083 0.000 0.683 70 A CB -0.361 18.656 19.000 0.028 0.000 0.808 70 A HN 0.776 nan 8.150 nan 0.000 0.455 71 S N -2.739 113.061 115.700 0.167 0.000 2.615 71 S HA 0.343 4.812 4.470 -0.001 0.000 0.268 71 S C 0.046 174.731 174.600 0.142 0.000 1.146 71 S CA -0.114 58.158 58.200 0.120 0.000 0.818 71 S CB 0.416 63.671 63.200 0.091 0.000 1.111 71 S HN 0.191 nan 8.310 nan 0.000 0.465 72 E N 0.751 121.009 120.200 0.097 0.000 2.118 72 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 72 E C 1.316 177.993 176.600 0.129 0.000 0.992 72 E CA 1.823 58.283 56.400 0.099 0.000 0.804 72 E CB -0.206 29.529 29.700 0.058 0.000 0.741 72 E HN 0.725 nan 8.360 nan 0.000 0.458 73 E N 0.561 120.822 120.200 0.102 0.000 2.072 73 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 73 E C 2.119 178.786 176.600 0.112 0.000 0.985 73 E CA 0.820 57.274 56.400 0.090 0.000 0.801 73 E CB 0.043 29.786 29.700 0.070 0.000 0.750 73 E HN 0.144 nan 8.360 nan 0.000 0.452 74 Q N -0.580 119.310 119.800 0.149 0.000 2.119 74 Q HA -0.165 4.175 4.340 -0.001 0.000 0.201 74 Q C 2.007 178.135 176.000 0.213 0.000 0.972 74 Q CA 1.084 57.002 55.803 0.192 0.000 0.847 74 Q CB -0.358 28.521 28.738 0.235 0.000 0.903 74 Q HN 0.434 nan 8.270 nan 0.000 0.433 75 Y N 1.786 122.100 120.300 0.024 0.000 2.165 75 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 75 Y C 2.527 178.419 175.900 -0.013 0.000 1.155 75 Y CA 2.156 60.143 58.100 -0.189 0.000 1.164 75 Y CB -0.073 38.146 38.460 -0.402 0.000 0.978 75 Y HN 0.174 nan 8.280 nan 0.000 0.513 76 Q N -0.648 119.161 119.800 0.015 0.000 2.119 76 Q HA -0.152 4.188 4.340 -0.001 0.000 0.201 76 Q C 2.156 178.127 176.000 -0.049 0.000 0.972 76 Q CA 1.919 57.696 55.803 -0.043 0.000 0.847 76 Q CB -0.203 28.552 28.738 0.029 0.000 0.903 76 Q HN 0.413 nan 8.270 nan 0.000 0.433 77 V N 0.634 120.559 119.914 0.018 0.000 2.287 77 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 77 V C 2.061 178.174 176.094 0.032 0.000 1.053 77 V CA 2.188 64.506 62.300 0.030 0.000 1.027 77 V CB -0.886 30.979 31.823 0.069 0.000 0.646 77 V HN 0.538 nan 8.190 nan 0.000 0.447 78 Y N -0.235 120.011 120.300 -0.090 0.000 2.145 78 Y HA -0.269 4.281 4.550 -0.001 0.000 0.286 78 Y C 2.503 178.280 175.900 -0.206 0.000 1.145 78 Y CA 1.918 59.964 58.100 -0.089 0.000 1.148 78 Y CB -0.229 38.241 38.460 0.017 0.000 0.981 78 Y HN 0.113 nan 8.280 nan 0.000 0.507 79 M N 0.530 119.956 119.600 -0.290 0.000 2.279 79 M HA -0.190 4.289 4.480 -0.001 0.000 0.264 79 M C 1.721 177.845 176.300 -0.294 0.000 1.062 79 M CA 1.551 56.607 55.300 -0.406 0.000 1.099 79 M CB -0.991 31.376 32.600 -0.389 0.000 1.394 79 M HN 0.446 nan 8.290 nan 0.000 0.426 80 E N -0.728 119.355 120.200 -0.195 0.000 2.442 80 E HA 0.010 4.359 4.350 -0.001 0.000 0.195 80 E C 0.523 177.037 176.600 -0.143 0.000 1.030 80 E CA -0.140 56.177 56.400 -0.139 0.000 0.869 80 E CB 0.262 29.912 29.700 -0.084 0.000 0.857 80 E HN 0.234 nan 8.360 nan 0.000 0.505 81 S N 0.974 116.568 115.700 -0.177 0.000 2.528 81 S HA -0.012 4.458 4.470 -0.001 0.000 0.277 81 S C 0.657 175.170 174.600 -0.144 0.000 1.297 81 S CA -0.671 57.446 58.200 -0.140 0.000 1.052 81 S CB 0.819 63.940 63.200 -0.132 0.000 0.917 81 S HN -0.010 nan 8.310 nan 0.000 0.492 82 D N 3.779 124.121 120.400 -0.096 0.000 2.117 82 D HA -0.105 4.534 4.640 -0.001 0.000 0.197 82 D C 1.621 177.884 176.300 -0.062 0.000 0.987 82 D CA 1.050 55.005 54.000 -0.074 0.000 0.829 82 D CB -0.155 40.615 40.800 -0.050 0.000 0.961 82 D HN 0.614 nan 8.370 nan 0.000 0.460 83 I N 0.826 121.357 120.570 -0.065 0.000 2.439 83 I HA -0.143 4.027 4.170 -0.001 0.000 0.251 83 I C 2.249 178.353 176.117 -0.022 0.000 1.139 83 I CA 0.868 62.141 61.300 -0.045 0.000 1.438 83 I CB -0.084 37.872 38.000 -0.074 0.000 1.085 83 I HN -0.161 nan 8.210 nan 0.000 0.427 84 R N 0.647 121.090 120.500 -0.095 0.000 2.081 84 R HA -0.201 4.138 4.340 -0.001 0.000 0.235 84 R C 2.207 178.471 176.300 -0.059 0.000 1.131 84 R CA 1.639 57.685 56.100 -0.090 0.000 0.960 84 R CB -0.152 29.877 30.300 -0.452 0.000 0.856 84 R HN 0.308 nan 8.270 nan 0.000 0.436 85 K N -0.136 120.169 120.400 -0.158 0.000 2.097 85 K HA -0.087 4.233 4.320 -0.001 0.000 0.206 85 K C 2.067 178.714 176.600 0.077 0.000 1.049 85 K CA 1.356 57.572 56.287 -0.118 0.000 0.933 85 K CB -0.107 32.319 32.500 -0.123 0.000 0.717 85 K HN 0.223 nan 8.250 nan 0.000 0.442 86 A N 0.656 123.538 122.820 0.103 0.000 1.930 86 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 86 A C 1.871 179.641 177.584 0.310 0.000 1.175 86 A CA 1.056 53.188 52.037 0.159 0.000 0.627 86 A CB -0.766 18.295 19.000 0.102 0.000 0.815 86 A HN 0.540 nan 8.150 nan 0.000 0.443 87 W N 0.064 121.440 121.300 0.127 0.000 2.335 87 W HA -0.173 4.486 4.660 -0.002 0.000 0.311 87 W C 1.598 178.389 176.519 0.454 0.000 1.213 87 W CA 1.684 59.160 57.345 0.217 0.000 1.274 87 W CB -0.679 28.840 29.460 0.099 0.000 1.148 87 W HN 0.304 nan 8.180 nan 0.000 0.498 88 F N 1.217 121.275 119.950 0.180 0.000 2.269 88 F HA -0.168 4.358 4.527 -0.001 0.000 0.301 88 F C 2.375 178.200 175.800 0.042 0.000 1.082 88 F CA 1.612 59.620 58.000 0.013 0.000 1.360 88 F CB -0.997 38.002 39.000 -0.002 0.000 1.041 88 F HN -0.092 nan 8.300 nan 0.000 0.512 89 E N -0.986 119.384 120.200 0.284 0.000 2.106 89 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 89 E C 2.240 178.973 176.600 0.221 0.000 0.984 89 E CA 0.964 57.482 56.400 0.196 0.000 0.806 89 E CB -0.793 29.002 29.700 0.159 0.000 0.750 89 E HN 0.553 nan 8.360 nan 0.000 0.458 90 H N 0.426 119.625 119.070 0.215 0.000 2.387 90 H HA -0.085 4.471 4.556 -0.001 0.000 0.299 90 H C 2.007 177.508 175.328 0.288 0.000 1.090 90 H CA 1.547 57.764 56.048 0.282 0.000 1.332 90 H CB 0.022 29.990 29.762 0.344 0.000 1.386 90 H HN 0.192 nan 8.280 nan 0.000 0.516 91 G N 0.844 109.619 108.800 -0.042 0.000 2.440 91 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 91 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 91 G C 1.815 176.493 174.900 -0.371 0.000 1.154 91 G CA 0.650 45.483 45.100 -0.446 0.000 0.767 91 G HN 0.370 nan 8.290 nan 0.000 0.552 92 K N -0.869 119.445 120.400 -0.143 0.000 2.209 92 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 92 K C 2.120 178.701 176.600 -0.030 0.000 1.048 92 K CA 0.972 57.205 56.287 -0.091 0.000 0.940 92 K CB -0.224 32.277 32.500 0.002 0.000 0.729 92 K HN 0.442 nan 8.250 nan 0.000 0.451 93 Y N 0.762 120.999 120.300 -0.106 0.000 2.220 93 Y HA -0.182 4.367 4.550 -0.001 0.000 0.291 93 Y C 1.559 177.441 175.900 -0.031 0.000 1.129 93 Y CA 1.181 59.254 58.100 -0.044 0.000 1.161 93 Y CB -0.087 38.381 38.460 0.012 0.000 0.997 93 Y HN 0.092 nan 8.280 nan 0.000 0.522 94 F N -1.184 118.513 119.950 -0.421 0.000 2.682 94 F HA 0.459 4.985 4.527 -0.001 0.000 0.308 94 F C -0.489 175.222 175.800 -0.149 0.000 1.093 94 F CA -0.583 57.172 58.000 -0.408 0.000 1.244 94 F CB -0.154 38.586 39.000 -0.433 0.000 1.052 94 F HN -0.232 nan 8.300 nan 0.000 0.573 95 I N 1.730 121.836 120.570 -0.774 0.000 2.354 95 I HA 0.368 4.538 4.170 -0.001 0.000 0.286 95 I C 1.248 177.144 176.117 -0.369 0.000 1.007 95 I CA -0.717 60.197 61.300 -0.642 0.000 1.167 95 I CB 1.565 39.085 38.000 -0.800 0.000 1.320 95 I HN 0.250 nan 8.210 nan 0.000 0.458 96 G N 5.132 113.761 108.800 -0.284 0.000 2.408 96 G HA2 0.030 3.990 3.960 -0.001 0.000 0.215 96 G HA3 0.030 3.990 3.960 -0.001 0.000 0.215 96 G C 0.489 175.282 174.900 -0.179 0.000 1.156 96 G CA 0.538 45.511 45.100 -0.211 0.000 0.793 96 G HN 0.597 nan 8.290 nan 0.000 0.535 97 Q N -1.368 118.320 119.800 -0.186 0.000 2.435 97 Q HA 0.651 4.990 4.340 -0.001 0.000 0.282 97 Q C -2.125 173.789 176.000 -0.143 0.000 1.020 97 Q CA -0.760 54.957 55.803 -0.144 0.000 0.820 97 Q CB 2.915 31.583 28.738 -0.117 0.000 1.436 97 Q HN 0.118 nan 8.270 nan 0.000 0.395 98 L N 1.607 122.760 121.223 -0.116 0.000 2.455 98 L HA 0.618 4.958 4.340 -0.001 0.000 0.264 98 L C -1.968 174.855 176.870 -0.078 0.000 0.968 98 L CA -0.412 54.376 54.840 -0.086 0.000 0.827 98 L CB 2.006 44.004 42.059 -0.101 0.000 1.317 98 L HN 0.469 nan 8.230 nan 0.000 0.407 99 K N 5.650 125.988 120.400 -0.103 0.000 2.483 99 K HA 0.718 5.038 4.320 -0.001 0.000 0.256 99 K C -2.855 173.503 176.600 -0.404 0.000 0.961 99 K CA -2.106 54.012 56.287 -0.282 0.000 0.873 99 K CB 1.667 33.935 32.500 -0.387 0.000 1.107 99 K HN 0.232 nan 8.250 nan 0.000 0.432 100 P HA 0.361 nan 4.420 nan 0.000 0.288 100 P C -1.166 175.751 177.300 -0.638 0.000 1.267 100 P CA -0.391 62.383 63.100 -0.543 0.000 0.815 100 P CB 0.569 32.113 31.700 -0.261 0.000 0.989 101 F N 0.933 120.708 119.950 -0.292 0.000 2.460 101 F HA 0.278 4.805 4.527 0.000 0.000 0.341 101 F C 0.023 175.701 175.800 -0.204 0.000 1.130 101 F CA -1.033 56.853 58.000 -0.190 0.000 0.962 101 F CB 1.255 40.166 39.000 -0.149 0.000 1.171 101 F HN -0.064 nan 8.300 nan 0.000 0.436 102 V N 3.115 123.041 119.914 0.020 0.000 2.455 102 V HA 0.280 4.399 4.120 -0.001 0.000 0.273 102 V C 0.486 176.573 176.094 -0.013 0.000 1.045 102 V CA -0.404 61.881 62.300 -0.024 0.000 0.976 102 V CB 0.812 32.609 31.823 -0.044 0.000 0.993 102 V HN 0.877 nan 8.190 nan 0.000 0.475 103 T N 1.958 116.487 114.554 -0.043 0.000 2.927 103 T HA 0.635 4.985 4.350 -0.001 0.000 0.281 103 T C -0.485 174.185 174.700 -0.050 0.000 0.998 103 T CA -0.765 61.302 62.100 -0.056 0.000 1.019 103 T CB 2.131 70.947 68.868 -0.088 0.000 1.061 103 T HN 0.722 nan 8.240 nan 0.000 0.518 104 E N 0.549 120.721 120.200 -0.046 0.000 2.224 104 E HA 0.250 4.599 4.350 -0.001 0.000 0.265 104 E C -0.760 175.822 176.600 -0.030 0.000 0.878 104 E CA -0.741 55.639 56.400 -0.033 0.000 0.759 104 E CB 1.230 30.913 29.700 -0.028 0.000 1.164 104 E HN 0.592 nan 8.360 nan 0.000 0.414 105 E N 4.039 124.228 120.200 -0.018 0.000 2.392 105 E HA 0.070 4.420 4.350 -0.001 0.000 0.264 105 E C 0.548 177.143 176.600 -0.008 0.000 1.024 105 E CA 0.203 56.598 56.400 -0.009 0.000 0.903 105 E CB 1.173 30.877 29.700 0.006 0.000 0.963 105 E HN 0.602 nan 8.360 nan 0.000 0.432 106 L N 1.117 122.336 121.223 -0.007 0.000 2.642 106 L HA 0.125 4.464 4.340 -0.001 0.000 0.233 106 L C 0.654 177.523 176.870 -0.002 0.000 1.077 106 L CA 0.007 54.842 54.840 -0.007 0.000 0.879 106 L CB 0.513 42.565 42.059 -0.012 0.000 1.151 106 L HN 0.334 nan 8.230 nan 0.000 0.495 107 V N 0.000 119.916 119.914 0.003 0.000 2.409 107 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 107 V CA 0.000 62.304 62.300 0.007 0.000 1.235 107 V CB 0.000 31.827 31.823 0.007 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556