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 1hpv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 0.987 120.801 119.800 0.024 0.000 2.314 2 Q HA 0.582 4.922 4.340 -0.000 0.000 0.259 2 Q C -0.894 175.125 176.000 0.031 0.000 0.951 2 Q CA -0.574 55.245 55.803 0.027 0.000 0.909 2 Q CB 0.737 29.496 28.738 0.034 0.000 1.236 2 Q HN 0.356 nan 8.270 nan 0.000 0.444 3 I N 4.273 124.858 120.570 0.025 0.000 2.355 3 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 3 I C 0.441 176.579 176.117 0.036 0.000 0.999 3 I CA -0.747 60.571 61.300 0.029 0.000 1.163 3 I CB 1.623 39.628 38.000 0.008 0.000 1.316 3 I HN 0.651 nan 8.210 nan 0.000 0.454 4 T N 3.749 118.347 114.554 0.075 0.000 2.904 4 T HA 0.434 4.784 4.350 -0.000 0.000 0.290 4 T C 0.440 175.152 174.700 0.020 0.000 1.018 4 T CA -0.617 61.539 62.100 0.093 0.000 1.075 4 T CB 1.418 70.447 68.868 0.269 0.000 0.986 4 T HN 0.467 nan 8.240 nan 0.000 0.523 5 L N 1.252 122.374 121.223 -0.168 0.000 2.848 5 L HA 0.301 4.641 4.340 -0.000 0.000 0.240 5 L C 0.777 177.461 176.870 -0.311 0.000 1.232 5 L CA -0.535 54.168 54.840 -0.229 0.000 1.031 5 L CB -0.426 41.483 42.059 -0.250 0.000 1.338 5 L HN 0.785 nan 8.230 nan 0.000 0.509 6 W N -0.339 120.955 121.300 -0.010 0.000 2.519 6 W HA 0.019 4.679 4.660 0.001 0.000 0.266 6 W C 1.148 177.661 176.519 -0.011 0.000 1.253 6 W CA 0.048 57.387 57.345 -0.010 0.000 1.274 6 W CB 0.163 29.618 29.460 -0.007 0.000 1.114 6 W HN 0.148 nan 8.180 nan 0.000 0.596 7 Q N -0.080 119.812 119.800 0.153 0.000 2.433 7 Q HA 0.344 4.684 4.340 -0.000 0.000 0.279 7 Q C -0.200 175.819 176.000 0.030 0.000 1.105 7 Q CA -1.170 54.686 55.803 0.087 0.000 0.815 7 Q CB 1.572 30.363 28.738 0.089 0.000 1.403 7 Q HN -0.032 nan 8.270 nan 0.000 0.435 8 R N 2.222 122.731 120.500 0.014 0.000 2.538 8 R HA 0.053 4.393 4.340 -0.000 0.000 0.282 8 R C -1.847 174.451 176.300 -0.003 0.000 1.009 8 R CA -0.781 55.316 56.100 -0.006 0.000 1.063 8 R CB -0.026 30.270 30.300 -0.007 0.000 0.945 8 R HN 0.243 nan 8.270 nan 0.000 0.414 9 P HA 0.089 nan 4.420 nan 0.000 0.256 9 P C -0.857 176.434 177.300 -0.014 0.000 1.689 9 P CA 0.162 63.254 63.100 -0.013 0.000 1.124 9 P CB 0.179 31.865 31.700 -0.024 0.000 1.766 10 L N 3.763 124.981 121.223 -0.008 0.000 2.309 10 L HA 0.601 4.941 4.340 -0.000 0.000 0.282 10 L C 0.740 177.604 176.870 -0.010 0.000 1.036 10 L CA -1.040 53.794 54.840 -0.010 0.000 0.806 10 L CB 1.801 43.856 42.059 -0.006 0.000 1.220 10 L HN 0.134 nan 8.230 nan 0.000 0.429 11 V N -1.217 118.689 119.914 -0.015 0.000 3.040 11 V HA 0.594 4.714 4.120 -0.000 0.000 0.312 11 V C -0.113 175.974 176.094 -0.011 0.000 1.115 11 V CA -0.647 61.644 62.300 -0.015 0.000 0.998 11 V CB 1.774 33.581 31.823 -0.027 0.000 1.042 11 V HN 0.656 nan 8.190 nan 0.000 0.433 12 T N 4.662 119.212 114.554 -0.007 0.000 2.780 12 T HA 0.662 5.012 4.350 -0.000 0.000 0.294 12 T C -0.030 174.668 174.700 -0.003 0.000 0.949 12 T CA 0.126 62.224 62.100 -0.004 0.000 1.074 12 T CB 0.270 69.138 68.868 0.001 0.000 0.910 12 T HN 0.903 nan 8.240 nan 0.000 0.501 13 I N 0.011 120.577 120.570 -0.006 0.000 2.740 13 I HA 0.740 4.910 4.170 -0.000 0.000 0.303 13 I C -0.609 175.504 176.117 -0.006 0.000 1.044 13 I CA -1.222 60.075 61.300 -0.005 0.000 1.064 13 I CB 2.173 40.167 38.000 -0.010 0.000 1.249 13 I HN 0.337 nan 8.210 nan 0.000 0.433 14 K N 5.642 126.040 120.400 -0.003 0.000 2.450 14 K HA 0.688 5.008 4.320 -0.000 0.000 0.257 14 K C -1.782 174.810 176.600 -0.013 0.000 0.953 14 K CA -0.583 55.699 56.287 -0.007 0.000 0.844 14 K CB 1.295 33.794 32.500 -0.002 0.000 1.103 14 K HN 0.704 nan 8.250 nan 0.000 0.429 15 I N 1.176 121.732 120.570 -0.023 0.000 2.569 15 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 15 I C 0.595 176.684 176.117 -0.047 0.000 1.088 15 I CA -0.789 60.489 61.300 -0.036 0.000 1.047 15 I CB 1.673 39.644 38.000 -0.048 0.000 1.237 15 I HN 0.676 nan 8.210 nan 0.000 0.421 16 G N 3.291 112.060 108.800 -0.052 0.000 2.321 16 G HA2 0.129 4.089 3.960 -0.000 0.000 0.287 16 G HA3 0.129 4.089 3.960 -0.000 0.000 0.287 16 G C 1.135 176.013 174.900 -0.038 0.000 1.018 16 G CA 0.758 45.824 45.100 -0.056 0.000 0.855 16 G HN 2.342 nan 8.290 nan 0.000 0.507 17 G N -2.197 106.587 108.800 -0.027 0.000 2.179 17 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 17 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 17 G C 0.267 175.156 174.900 -0.018 0.000 0.977 17 G CA 1.160 46.249 45.100 -0.019 0.000 0.641 17 G HN 1.109 nan 8.290 nan 0.000 0.533 18 Q N -0.641 119.145 119.800 -0.023 0.000 2.257 18 Q HA 0.738 5.078 4.340 -0.000 0.000 0.262 18 Q C -0.081 175.909 176.000 -0.018 0.000 0.997 18 Q CA -0.767 55.024 55.803 -0.021 0.000 0.873 18 Q CB 1.867 30.588 28.738 -0.027 0.000 1.312 18 Q HN 0.314 nan 8.270 nan 0.000 0.450 19 L N 1.909 123.123 121.223 -0.014 0.000 2.307 19 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 19 L C -0.257 176.605 176.870 -0.013 0.000 1.023 19 L CA -0.379 54.454 54.840 -0.011 0.000 0.810 19 L CB 1.072 43.126 42.059 -0.007 0.000 1.231 19 L HN 0.443 nan 8.230 nan 0.000 0.423 20 K N 2.088 122.480 120.400 -0.014 0.000 2.466 20 K HA 0.549 4.869 4.320 -0.000 0.000 0.260 20 K C -1.250 175.343 176.600 -0.012 0.000 1.011 20 K CA -0.964 55.315 56.287 -0.015 0.000 0.871 20 K CB 2.685 35.173 32.500 -0.019 0.000 1.404 20 K HN 0.460 nan 8.250 nan 0.000 0.450 21 E N 0.345 120.538 120.200 -0.012 0.000 2.195 21 E HA 0.613 4.963 4.350 -0.000 0.000 0.271 21 E C -1.314 175.278 176.600 -0.014 0.000 0.923 21 E CA -0.834 55.559 56.400 -0.011 0.000 0.790 21 E CB 2.079 31.774 29.700 -0.009 0.000 1.155 21 E HN 0.569 nan 8.360 nan 0.000 0.402 22 A N 2.303 125.114 122.820 -0.015 0.000 2.515 22 A HA 0.576 4.896 4.320 -0.000 0.000 0.296 22 A C -1.607 175.965 177.584 -0.019 0.000 1.094 22 A CA -0.689 51.338 52.037 -0.017 0.000 0.718 22 A CB 1.200 20.189 19.000 -0.018 0.000 1.307 22 A HN 0.479 nan 8.150 nan 0.000 0.408 23 L N 1.110 122.320 121.223 -0.020 0.000 2.307 23 L HA 0.579 4.919 4.340 -0.000 0.000 0.282 23 L C -0.746 176.109 176.870 -0.026 0.000 1.051 23 L CA -0.272 54.554 54.840 -0.022 0.000 0.804 23 L CB 0.920 42.965 42.059 -0.023 0.000 1.197 23 L HN 0.584 nan 8.230 nan 0.000 0.431 24 L N 4.765 125.971 121.223 -0.028 0.000 2.283 24 L HA 0.316 4.656 4.340 -0.000 0.000 0.287 24 L C -0.502 176.349 176.870 -0.031 0.000 1.073 24 L CA -0.105 54.717 54.840 -0.031 0.000 0.822 24 L CB 0.443 42.481 42.059 -0.035 0.000 1.186 24 L HN 0.551 nan 8.230 nan 0.000 0.436 25 D N 1.943 122.326 120.400 -0.029 0.000 2.461 25 D HA 0.123 4.763 4.640 -0.000 0.000 0.240 25 D C 1.142 177.425 176.300 -0.028 0.000 1.094 25 D CA -0.272 53.710 54.000 -0.031 0.000 0.868 25 D CB 1.666 42.448 40.800 -0.030 0.000 1.062 25 D HN 0.595 nan 8.370 nan 0.000 0.530 26 T N -0.328 114.208 114.554 -0.030 0.000 3.035 26 T HA 0.029 4.379 4.350 -0.000 0.000 0.268 26 T C 1.671 176.356 174.700 -0.025 0.000 1.109 26 T CA 0.572 62.658 62.100 -0.024 0.000 1.119 26 T CB 0.162 69.016 68.868 -0.022 0.000 0.900 26 T HN 0.296 nan 8.240 nan 0.000 0.503 27 G N 0.694 109.474 108.800 -0.032 0.000 2.985 27 G HA2 0.494 4.454 3.960 -0.000 0.000 0.209 27 G HA3 0.494 4.454 3.960 -0.000 0.000 0.209 27 G C 0.447 175.327 174.900 -0.033 0.000 1.165 27 G CA 0.036 45.115 45.100 -0.034 0.000 0.776 27 G HN 0.804 nan 8.290 nan 0.000 0.541 28 A N 0.412 123.214 122.820 -0.030 0.000 2.276 28 A HA 0.534 4.854 4.320 -0.000 0.000 0.316 28 A C 0.657 178.230 177.584 -0.020 0.000 1.229 28 A CA -0.510 51.510 52.037 -0.028 0.000 0.851 28 A CB 0.878 19.861 19.000 -0.028 0.000 1.165 28 A HN 0.058 nan 8.150 nan 0.000 0.513 29 D N 0.946 121.335 120.400 -0.018 0.000 2.149 29 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 29 D C -0.042 176.256 176.300 -0.003 0.000 0.972 29 D CA 1.408 55.402 54.000 -0.009 0.000 0.835 29 D CB 0.342 41.138 40.800 -0.006 0.000 0.966 29 D HN 0.597 nan 8.370 nan 0.000 0.476 30 D N -0.347 120.050 120.400 -0.004 0.000 2.450 30 D HA 0.239 4.879 4.640 -0.000 0.000 0.238 30 D C -0.424 175.877 176.300 0.000 0.000 1.020 30 D CA -0.296 53.706 54.000 0.004 0.000 1.010 30 D CB 1.948 42.754 40.800 0.010 0.000 1.342 30 D HN -0.259 nan 8.370 nan 0.000 0.530 31 T N 0.650 115.209 114.554 0.008 0.000 2.743 31 T HA 0.396 4.746 4.350 -0.000 0.000 0.293 31 T C -0.087 174.617 174.700 0.008 0.000 0.945 31 T CA -0.424 61.679 62.100 0.005 0.000 1.030 31 T CB 0.706 69.580 68.868 0.010 0.000 0.912 31 T HN 0.024 nan 8.240 nan 0.000 0.483 32 V N 5.752 125.664 119.914 -0.003 0.000 2.443 32 V HA 0.496 4.616 4.120 -0.000 0.000 0.293 32 V C -0.311 175.777 176.094 -0.010 0.000 1.021 32 V CA -0.873 61.425 62.300 -0.004 0.000 0.848 32 V CB 1.269 33.084 31.823 -0.013 0.000 0.998 32 V HN 0.724 nan 8.190 nan 0.000 0.424 33 L N 3.860 125.078 121.223 -0.008 0.000 2.334 33 L HA 0.589 4.929 4.340 -0.000 0.000 0.273 33 L C 0.696 177.553 176.870 -0.023 0.000 1.013 33 L CA -0.758 54.071 54.840 -0.018 0.000 0.816 33 L CB 1.862 43.907 42.059 -0.022 0.000 1.278 33 L HN 0.809 nan 8.230 nan 0.000 0.431 34 E N 1.553 121.738 120.200 -0.026 0.000 2.458 34 E HA -0.038 4.311 4.350 -0.000 0.000 0.264 34 E C -0.368 176.211 176.600 -0.035 0.000 1.097 34 E CA -0.532 55.851 56.400 -0.028 0.000 0.973 34 E CB 0.728 30.413 29.700 -0.026 0.000 0.963 34 E HN 0.406 nan 8.360 nan 0.000 0.451 35 E N 2.037 122.214 120.200 -0.038 0.000 2.415 35 E HA 0.017 4.367 4.350 -0.000 0.000 0.260 35 E C -0.301 176.272 176.600 -0.045 0.000 1.016 35 E CA 0.472 56.843 56.400 -0.048 0.000 0.924 35 E CB 0.208 29.877 29.700 -0.050 0.000 0.961 35 E HN 0.525 nan 8.360 nan 0.000 0.459 36 M N 0.597 120.165 119.600 -0.055 0.000 2.622 36 M HA 0.388 4.868 4.480 -0.000 0.000 0.276 36 M C -0.484 175.776 176.300 -0.066 0.000 1.265 36 M CA -0.944 54.323 55.300 -0.056 0.000 0.850 36 M CB 1.530 34.093 32.600 -0.061 0.000 1.720 36 M HN -0.092 nan 8.290 nan 0.000 0.465 37 S N 1.796 117.464 115.700 -0.055 0.000 2.481 37 S HA 0.525 4.995 4.470 -0.000 0.000 0.282 37 S C -0.867 173.677 174.600 -0.093 0.000 1.243 37 S CA -0.326 57.846 58.200 -0.048 0.000 1.078 37 S CB -0.247 62.937 63.200 -0.027 0.000 0.916 37 S HN 0.440 nan 8.310 nan 0.000 0.495 38 L N 6.996 128.147 121.223 -0.120 0.000 2.476 38 L HA 0.512 4.852 4.340 -0.000 0.000 0.269 38 L C -2.293 174.507 176.870 -0.117 0.000 0.965 38 L CA -1.755 52.933 54.840 -0.254 0.000 0.845 38 L CB 1.795 43.462 42.059 -0.654 0.000 1.259 38 L HN 0.363 nan 8.230 nan 0.000 0.403 39 P HA 0.642 nan 4.420 nan 0.000 0.279 39 P C -0.172 177.225 177.300 0.161 0.000 1.239 39 P CA 0.077 63.217 63.100 0.067 0.000 0.789 39 P CB 1.501 33.220 31.700 0.031 0.000 0.933 40 G N 2.008 110.957 108.800 0.249 0.000 2.371 40 G HA2 0.176 4.136 3.960 -0.000 0.000 0.663 40 G HA3 0.176 4.136 3.960 -0.000 0.000 0.663 40 G C -1.099 174.008 174.900 0.345 0.000 1.311 40 G CA -0.833 44.438 45.100 0.286 0.000 0.985 40 G HN 0.898 nan 8.290 nan 0.000 0.566 41 R N -0.381 120.225 120.500 0.177 0.000 2.457 41 R HA 0.831 5.171 4.340 -0.000 0.000 0.284 41 R C 0.269 176.539 176.300 -0.050 0.000 1.024 41 R CA -0.521 55.563 56.100 -0.026 0.000 1.025 41 R CB 0.933 31.170 30.300 -0.105 0.000 1.063 41 R HN 1.193 nan 8.270 nan 0.000 0.493 42 W N -0.248 120.891 121.300 -0.269 0.000 3.029 42 W HA 0.596 5.251 4.660 -0.008 0.000 0.339 42 W C -1.379 174.989 176.519 -0.252 0.000 1.198 42 W CA -1.295 55.763 57.345 -0.478 0.000 1.148 42 W CB 0.961 29.854 29.460 -0.945 0.000 1.451 42 W HN 0.453 nan 8.180 nan 0.000 0.564 43 K N 1.343 121.810 120.400 0.111 0.000 2.207 43 K HA 0.481 4.801 4.320 -0.000 0.000 0.255 43 K C -2.576 174.190 176.600 0.277 0.000 0.941 43 K CA -1.700 54.630 56.287 0.072 0.000 0.825 43 K CB 2.135 34.645 32.500 0.018 0.000 1.119 43 K HN -0.093 nan 8.250 nan 0.000 0.430 44 P HA 0.147 nan 4.420 nan 0.000 0.274 44 P C -1.118 176.262 177.300 0.134 0.000 1.231 44 P CA -0.370 62.893 63.100 0.272 0.000 0.790 44 P CB 0.716 32.552 31.700 0.227 0.000 0.951 45 K N 1.737 122.199 120.400 0.104 0.000 2.597 45 K HA 0.505 4.825 4.320 -0.000 0.000 0.282 45 K C -1.699 174.947 176.600 0.077 0.000 0.975 45 K CA -0.633 55.701 56.287 0.078 0.000 0.867 45 K CB 1.467 34.008 32.500 0.068 0.000 1.465 45 K HN 0.384 nan 8.250 nan 0.000 0.417 46 M N 3.277 122.935 119.600 0.097 0.000 2.465 46 M HA 0.467 4.947 4.480 -0.000 0.000 0.316 46 M C -0.771 175.628 176.300 0.166 0.000 1.121 46 M CA -1.043 54.342 55.300 0.140 0.000 0.934 46 M CB 1.673 34.377 32.600 0.174 0.000 1.692 46 M HN 0.334 nan 8.290 nan 0.000 0.444 47 I N 1.319 121.965 120.570 0.127 0.000 2.493 47 I HA 0.580 4.750 4.170 -0.000 0.000 0.298 47 I C 0.359 176.369 176.117 -0.178 0.000 0.998 47 I CA -0.616 60.694 61.300 0.016 0.000 1.137 47 I CB 1.746 39.732 38.000 -0.022 0.000 1.310 47 I HN 0.774 nan 8.210 nan 0.000 0.445 48 G N 3.104 111.654 108.800 -0.417 0.000 2.370 48 G HA2 0.639 4.599 3.960 -0.000 0.000 0.317 48 G HA3 0.639 4.599 3.960 -0.000 0.000 0.317 48 G C -0.137 174.468 174.900 -0.491 0.000 1.162 48 G CA -0.332 44.175 45.100 -0.987 0.000 0.922 48 G HN 0.824 nan 8.290 nan 0.000 0.454 49 G N 0.895 109.447 108.800 -0.413 0.000 3.119 49 G HA2 0.422 4.382 3.960 -0.000 0.000 0.206 49 G HA3 0.422 4.382 3.960 -0.000 0.000 0.206 49 G C 0.820 175.608 174.900 -0.185 0.000 1.313 49 G CA -0.593 44.373 45.100 -0.224 0.000 1.010 49 G HN 0.549 nan 8.290 nan 0.000 0.578 50 I N -0.117 120.384 120.570 -0.115 0.000 2.353 50 I HA 0.082 4.252 4.170 -0.000 0.000 0.248 50 I C 2.304 178.383 176.117 -0.063 0.000 1.119 50 I CA 1.634 62.886 61.300 -0.080 0.000 1.417 50 I CB 0.154 38.120 38.000 -0.057 0.000 1.078 50 I HN 0.484 nan 8.210 nan 0.000 0.421 51 G N -0.379 108.386 108.800 -0.058 0.000 2.887 51 G HA2 0.482 4.442 3.960 -0.000 0.000 0.211 51 G HA3 0.482 4.442 3.960 -0.000 0.000 0.211 51 G C 0.538 175.433 174.900 -0.007 0.000 1.152 51 G CA 0.536 45.620 45.100 -0.027 0.000 0.769 51 G HN 0.622 nan 8.290 nan 0.000 0.541 52 G N -0.920 107.853 108.800 -0.044 0.000 2.373 52 G HA2 0.321 4.281 3.960 -0.000 0.000 0.250 52 G HA3 0.321 4.281 3.960 -0.000 0.000 0.250 52 G C -1.752 173.098 174.900 -0.084 0.000 1.304 52 G CA -1.046 44.078 45.100 0.040 0.000 0.948 52 G HN 0.068 nan 8.290 nan 0.000 0.474 53 F N 1.150 121.098 119.950 -0.003 0.000 2.482 53 F HA 0.739 5.269 4.527 0.006 0.000 0.331 53 F C 0.838 176.636 175.800 -0.004 0.000 1.115 53 F CA -0.721 57.278 58.000 -0.002 0.000 0.955 53 F CB 1.858 40.858 39.000 -0.000 0.000 1.136 53 F HN 0.583 nan 8.300 nan 0.000 0.452 54 I N 0.993 121.641 120.570 0.129 0.000 2.693 54 I HA 0.627 4.797 4.170 -0.000 0.000 0.303 54 I C -1.090 175.080 176.117 0.088 0.000 1.025 54 I CA -1.104 60.244 61.300 0.080 0.000 1.086 54 I CB 1.989 40.002 38.000 0.023 0.000 1.268 54 I HN 0.317 nan 8.210 nan 0.000 0.440 55 K N 5.283 125.717 120.400 0.057 0.000 2.213 55 K HA 0.622 4.942 4.320 -0.000 0.000 0.270 55 K C -0.400 176.204 176.600 0.007 0.000 1.002 55 K CA -0.591 55.724 56.287 0.047 0.000 0.868 55 K CB 2.157 34.682 32.500 0.043 0.000 1.093 55 K HN 0.721 nan 8.250 nan 0.000 0.454 56 V N -0.492 119.423 119.914 0.002 0.000 3.164 56 V HA 0.636 4.755 4.120 -0.000 0.000 0.313 56 V C -0.541 175.503 176.094 -0.082 0.000 1.188 56 V CA -1.443 60.829 62.300 -0.046 0.000 1.058 56 V CB 1.751 33.564 31.823 -0.017 0.000 1.110 56 V HN 0.706 nan 8.190 nan 0.000 0.453 57 R N 1.136 121.528 120.500 -0.179 0.000 2.387 57 R HA 0.522 4.862 4.340 -0.000 0.000 0.314 57 R C -0.814 175.418 176.300 -0.113 0.000 0.958 57 R CA -0.477 55.454 56.100 -0.281 0.000 0.846 57 R CB 1.923 31.677 30.300 -0.909 0.000 1.147 57 R HN 0.884 nan 8.270 nan 0.000 0.447 58 Q N 3.107 122.897 119.800 -0.017 0.000 2.278 58 Q HA 0.229 4.569 4.340 -0.000 0.000 0.257 58 Q C -1.459 174.496 176.000 -0.077 0.000 0.928 58 Q CA -0.468 55.341 55.803 0.010 0.000 0.932 58 Q CB 0.826 29.594 28.738 0.051 0.000 1.221 58 Q HN 0.537 nan 8.270 nan 0.000 0.434 59 Y N 2.543 122.909 120.300 0.111 0.000 2.341 59 Y HA 0.301 4.852 4.550 0.001 0.000 0.338 59 Y C -0.359 175.584 175.900 0.072 0.000 0.965 59 Y CA -0.766 57.400 58.100 0.110 0.000 1.108 59 Y CB 1.594 40.104 38.460 0.084 0.000 1.180 59 Y HN 0.645 nan 8.280 nan 0.000 0.458 60 D N 1.049 121.569 120.400 0.200 0.000 2.387 60 D HA 0.156 4.796 4.640 -0.000 0.000 0.255 60 D C -0.142 176.230 176.300 0.121 0.000 1.081 60 D CA -0.627 53.449 54.000 0.127 0.000 0.994 60 D CB 0.872 41.721 40.800 0.083 0.000 1.127 60 D HN 0.486 nan 8.370 nan 0.000 0.513 61 Q N -0.184 119.665 119.800 0.082 0.000 2.406 61 Q HA -0.170 4.170 4.340 -0.000 0.000 0.339 61 Q C -1.174 174.864 176.000 0.062 0.000 1.337 61 Q CA 0.454 56.295 55.803 0.063 0.000 0.985 61 Q CB -0.964 27.807 28.738 0.054 0.000 1.216 61 Q HN 0.285 nan 8.270 nan 0.000 0.415 62 I N 1.406 122.013 120.570 0.061 0.000 2.359 62 I HA 0.231 4.401 4.170 -0.000 0.000 0.294 62 I C 0.344 176.472 176.117 0.019 0.000 0.987 62 I CA -0.959 60.362 61.300 0.035 0.000 1.225 62 I CB 1.010 39.024 38.000 0.023 0.000 1.366 62 I HN 0.290 nan 8.210 nan 0.000 0.466 63 L N 8.256 129.484 121.223 0.008 0.000 2.331 63 L HA 0.500 4.839 4.340 -0.000 0.000 0.278 63 L C -0.504 176.366 176.870 -0.000 0.000 1.106 63 L CA 0.379 55.224 54.840 0.007 0.000 0.824 63 L CB 0.663 42.725 42.059 0.006 0.000 1.142 63 L HN 0.570 nan 8.230 nan 0.000 0.443 64 I N 3.684 124.258 120.570 0.007 0.000 2.722 64 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 64 I C -1.275 174.852 176.117 0.017 0.000 1.161 64 I CA -0.390 60.912 61.300 0.004 0.000 1.032 64 I CB 1.899 39.900 38.000 0.002 0.000 1.244 64 I HN 0.684 nan 8.210 nan 0.000 0.421 65 E N 7.827 128.037 120.200 0.016 0.000 2.114 65 E HA 0.461 4.811 4.350 -0.000 0.000 0.266 65 E C -1.189 175.429 176.600 0.030 0.000 0.896 65 E CA -0.464 55.955 56.400 0.031 0.000 0.750 65 E CB 1.999 31.715 29.700 0.026 0.000 1.121 65 E HN 0.448 nan 8.360 nan 0.000 0.413 66 I N 3.288 123.883 120.570 0.042 0.000 2.328 66 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 66 I C 0.403 176.540 176.117 0.033 0.000 1.012 66 I CA -0.471 60.836 61.300 0.012 0.000 1.195 66 I CB 0.629 38.617 38.000 -0.021 0.000 1.350 66 I HN 0.783 nan 8.210 nan 0.000 0.464 67 C N 4.192 123.510 119.300 0.030 0.000 0.168 67 C HA -0.227 4.233 4.460 -0.000 0.000 0.017 67 C C 2.030 177.090 174.990 0.116 0.000 0.171 67 C CA 0.728 59.785 59.018 0.066 0.000 0.499 67 C CB -1.399 26.377 27.740 0.059 0.000 3.212 67 C HN 1.035 nan 8.230 nan 0.000 1.118 68 G N 1.092 110.016 108.800 0.208 0.000 3.233 68 G HA2 0.266 4.226 3.960 -0.000 0.000 0.234 68 G HA3 0.266 4.226 3.960 -0.000 0.000 0.234 68 G C 0.096 175.053 174.900 0.095 0.000 1.137 68 G CA 0.162 45.331 45.100 0.115 0.000 0.763 68 G HN 0.848 nan 8.290 nan 0.000 0.549 69 H N 1.414 120.485 119.070 0.002 0.000 2.723 69 H HA 0.224 4.780 4.556 0.000 0.000 0.294 69 H C -0.228 175.101 175.328 0.002 0.000 1.079 69 H CA -0.071 55.979 56.048 0.002 0.000 1.411 69 H CB 1.097 30.861 29.762 0.003 0.000 1.439 69 H HN 0.079 nan 8.280 nan 0.000 0.474 70 K N 2.191 122.639 120.400 0.080 0.000 2.172 70 K HA 0.608 4.928 4.320 -0.000 0.000 0.276 70 K C -0.558 176.074 176.600 0.054 0.000 1.013 70 K CA -0.548 55.770 56.287 0.051 0.000 0.913 70 K CB 1.582 34.095 32.500 0.022 0.000 1.055 70 K HN 0.596 nan 8.250 nan 0.000 0.461 71 A N 3.380 126.227 122.820 0.044 0.000 2.549 71 A HA 0.656 4.976 4.320 -0.000 0.000 0.297 71 A C -1.181 176.420 177.584 0.029 0.000 1.061 71 A CA -0.762 51.298 52.037 0.039 0.000 0.690 71 A CB 1.050 20.075 19.000 0.043 0.000 1.287 71 A HN 0.673 nan 8.150 nan 0.000 0.402 72 I N 1.244 121.831 120.570 0.027 0.000 2.465 72 I HA 0.707 4.877 4.170 -0.000 0.000 0.291 72 I C 0.571 176.707 176.117 0.031 0.000 1.014 72 I CA -0.155 61.162 61.300 0.027 0.000 1.093 72 I CB 2.308 40.323 38.000 0.026 0.000 1.267 72 I HN 0.996 nan 8.210 nan 0.000 0.431 73 G N 3.294 112.116 108.800 0.036 0.000 2.427 73 G HA2 0.304 4.264 3.960 -0.000 0.000 0.306 73 G HA3 0.304 4.264 3.960 -0.000 0.000 0.306 73 G C -1.369 173.564 174.900 0.055 0.000 1.280 73 G CA -0.435 44.690 45.100 0.041 0.000 0.837 73 G HN 0.337 nan 8.290 nan 0.000 0.482 74 T N 0.322 114.910 114.554 0.057 0.000 2.817 74 T HA 0.559 4.909 4.350 -0.000 0.000 0.293 74 T C -0.334 174.411 174.700 0.075 0.000 0.964 74 T CA -0.081 62.064 62.100 0.076 0.000 1.085 74 T CB 1.421 70.328 68.868 0.065 0.000 0.921 74 T HN 0.529 nan 8.240 nan 0.000 0.502 75 V N 4.787 124.767 119.914 0.111 0.000 2.588 75 V HA 0.453 4.573 4.120 -0.000 0.000 0.304 75 V C -0.428 175.753 176.094 0.145 0.000 1.042 75 V CA -0.909 61.451 62.300 0.099 0.000 0.877 75 V CB 1.801 33.668 31.823 0.073 0.000 0.996 75 V HN 0.718 nan 8.190 nan 0.000 0.425 76 L N 5.054 126.331 121.223 0.090 0.000 2.282 76 L HA 0.656 4.996 4.340 -0.000 0.000 0.288 76 L C -0.636 176.270 176.870 0.060 0.000 1.033 76 L CA -0.743 54.143 54.840 0.077 0.000 0.807 76 L CB 1.749 43.831 42.059 0.038 0.000 1.209 76 L HN 0.327 nan 8.230 nan 0.000 0.423 77 V N 2.549 122.503 119.914 0.066 0.000 2.417 77 V HA 0.919 5.039 4.120 -0.000 0.000 0.291 77 V C 0.438 176.506 176.094 -0.044 0.000 1.024 77 V CA -0.173 62.138 62.300 0.018 0.000 0.861 77 V CB 1.223 33.078 31.823 0.053 0.000 0.985 77 V HN 0.996 nan 8.190 nan 0.000 0.436 78 G N 5.007 113.781 108.800 -0.042 0.000 2.427 78 G HA2 0.431 4.391 3.960 -0.000 0.000 0.306 78 G HA3 0.431 4.391 3.960 -0.000 0.000 0.306 78 G C -2.952 171.926 174.900 -0.038 0.000 1.280 78 G CA -0.488 44.580 45.100 -0.053 0.000 0.837 78 G HN 0.380 nan 8.290 nan 0.000 0.482 79 P HA 0.122 nan 4.420 nan 0.000 0.262 79 P C 0.391 177.679 177.300 -0.021 0.000 1.647 79 P CA 0.531 63.617 63.100 -0.023 0.000 0.865 79 P CB -0.459 31.231 31.700 -0.017 0.000 1.834 80 T N 1.745 116.285 114.554 -0.023 0.000 2.904 80 T HA 0.270 4.620 4.350 -0.000 0.000 0.290 80 T C -0.942 173.745 174.700 -0.022 0.000 1.018 80 T CA -1.723 60.363 62.100 -0.023 0.000 1.075 80 T CB 0.716 69.569 68.868 -0.024 0.000 0.986 80 T HN 0.081 nan 8.240 nan 0.000 0.523 81 P HA 0.171 nan 4.420 nan 0.000 0.230 81 P C -0.337 176.952 177.300 -0.019 0.000 1.168 81 P CA 0.281 63.370 63.100 -0.019 0.000 0.793 81 P CB 0.306 31.994 31.700 -0.019 0.000 0.851 82 V N 0.649 120.551 119.914 -0.021 0.000 2.841 82 V HA 0.277 4.397 4.120 -0.000 0.000 0.310 82 V C -0.267 175.814 176.094 -0.021 0.000 1.090 82 V CA -1.049 61.239 62.300 -0.020 0.000 0.930 82 V CB 2.039 33.850 31.823 -0.021 0.000 1.014 82 V HN -0.065 nan 8.190 nan 0.000 0.425 83 N N 4.309 122.998 118.700 -0.020 0.000 2.497 83 N HA 0.469 5.209 4.740 -0.000 0.000 0.271 83 N C -0.570 174.928 175.510 -0.020 0.000 1.142 83 N CA 0.042 53.080 53.050 -0.020 0.000 0.965 83 N CB 1.361 39.836 38.487 -0.020 0.000 1.077 83 N HN 0.773 nan 8.380 nan 0.000 0.462 84 I N -0.796 119.762 120.570 -0.020 0.000 2.498 84 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 84 I C -0.688 175.418 176.117 -0.018 0.000 1.032 84 I CA -0.986 60.302 61.300 -0.021 0.000 1.073 84 I CB 1.828 39.814 38.000 -0.024 0.000 1.251 84 I HN 0.055 nan 8.210 nan 0.000 0.426 85 I N 4.992 125.550 120.570 -0.019 0.000 2.304 85 I HA 0.488 4.658 4.170 -0.000 0.000 0.291 85 I C 0.897 177.004 176.117 -0.016 0.000 1.018 85 I CA 0.127 61.417 61.300 -0.016 0.000 1.260 85 I CB 0.814 38.802 38.000 -0.020 0.000 1.390 85 I HN 0.886 nan 8.210 nan 0.000 0.475 86 G N 5.633 114.427 108.800 -0.011 0.000 2.613 86 G HA2 0.400 4.360 3.960 -0.000 0.000 0.303 86 G HA3 0.400 4.360 3.960 -0.000 0.000 0.303 86 G C 0.812 175.707 174.900 -0.007 0.000 1.312 86 G CA -0.576 44.517 45.100 -0.011 0.000 1.036 86 G HN 0.580 nan 8.290 nan 0.000 0.513 87 R N 0.082 120.578 120.500 -0.006 0.000 2.200 87 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 87 R C 2.180 178.482 176.300 0.004 0.000 1.127 87 R CA 1.367 57.465 56.100 -0.002 0.000 0.989 87 R CB -0.096 30.203 30.300 -0.001 0.000 0.869 87 R HN 0.652 nan 8.270 nan 0.000 0.459 88 N N 0.619 119.322 118.700 0.006 0.000 2.309 88 N HA -0.155 4.585 4.740 -0.000 0.000 0.182 88 N C 1.292 176.810 175.510 0.013 0.000 1.018 88 N CA 1.291 54.348 53.050 0.012 0.000 0.876 88 N CB -0.069 38.428 38.487 0.016 0.000 0.972 88 N HN 0.166 nan 8.380 nan 0.000 0.434 89 L N 0.028 121.257 121.223 0.009 0.000 2.537 89 L HA 0.345 4.685 4.340 -0.000 0.000 0.224 89 L C 2.274 179.147 176.870 0.004 0.000 1.065 89 L CA 0.255 55.101 54.840 0.010 0.000 0.860 89 L CB -0.459 41.605 42.059 0.007 0.000 1.086 89 L HN 0.030 nan 8.230 nan 0.000 0.482 90 L N -0.357 120.864 121.223 -0.003 0.000 2.079 90 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 90 L C 2.391 179.260 176.870 -0.001 0.000 1.081 90 L CA 1.907 56.740 54.840 -0.011 0.000 0.752 90 L CB -1.024 41.027 42.059 -0.013 0.000 0.896 90 L HN 0.438 nan 8.230 nan 0.000 0.433 91 T N -3.754 110.804 114.554 0.007 0.000 2.962 91 T HA -0.180 4.170 4.350 -0.000 0.000 0.270 91 T C 1.708 176.422 174.700 0.023 0.000 1.088 91 T CA 0.823 62.931 62.100 0.014 0.000 1.127 91 T CB -0.126 68.750 68.868 0.014 0.000 0.883 91 T HN 0.405 nan 8.240 nan 0.000 0.493 92 Q N 0.879 120.695 119.800 0.026 0.000 2.137 92 Q HA 0.182 4.522 4.340 -0.000 0.000 0.198 92 Q C 2.348 178.389 176.000 0.068 0.000 0.960 92 Q CA 1.172 56.999 55.803 0.040 0.000 0.847 92 Q CB -0.296 28.464 28.738 0.037 0.000 0.915 92 Q HN 0.816 nan 8.270 nan 0.000 0.448 93 I N -3.132 117.478 120.570 0.066 0.000 3.735 93 I HA 0.315 4.485 4.170 -0.000 0.000 0.310 93 I C 0.756 176.934 176.117 0.102 0.000 1.270 93 I CA 0.530 61.906 61.300 0.127 0.000 1.207 93 I CB -0.384 37.596 38.000 -0.032 0.000 1.013 93 I HN 0.155 nan 8.210 nan 0.000 0.452 94 G N 1.560 110.396 108.800 0.060 0.000 2.246 94 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.273 94 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.273 94 G C 0.177 175.090 174.900 0.021 0.000 1.055 94 G CA 0.131 45.259 45.100 0.046 0.000 0.851 94 G HN 0.615 nan 8.290 nan 0.000 0.500 95 C N 1.699 120.998 119.300 -0.002 0.000 2.527 95 C HA 0.826 5.286 4.460 -0.000 0.000 0.396 95 C C 1.207 176.197 174.990 0.000 0.000 1.289 95 C CA 0.717 59.727 59.018 -0.014 0.000 2.047 95 C CB -0.236 27.483 27.740 -0.034 0.000 2.568 95 C HN 1.043 nan 8.230 nan 0.000 0.573 96 T N 4.452 119.009 114.554 0.005 0.000 2.907 96 T HA 0.656 5.006 4.350 -0.000 0.000 0.290 96 T C -0.815 173.899 174.700 0.023 0.000 1.066 96 T CA -0.805 61.303 62.100 0.014 0.000 1.012 96 T CB 1.077 69.954 68.868 0.014 0.000 1.184 96 T HN 0.619 nan 8.240 nan 0.000 0.522 97 L N 1.428 122.676 121.223 0.041 0.000 2.331 97 L HA 0.624 4.964 4.340 -0.000 0.000 0.275 97 L C -0.121 176.808 176.870 0.098 0.000 1.022 97 L CA -0.892 53.993 54.840 0.075 0.000 0.812 97 L CB 1.415 43.534 42.059 0.100 0.000 1.257 97 L HN 0.727 nan 8.230 nan 0.000 0.435 98 N N 2.892 121.673 118.700 0.135 0.000 2.308 98 N HA 0.636 5.376 4.740 -0.000 0.000 0.283 98 N C -1.423 174.223 175.510 0.226 0.000 1.105 98 N CA -0.353 52.758 53.050 0.101 0.000 0.840 98 N CB 3.027 41.535 38.487 0.034 0.000 1.633 98 N HN 0.445 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.943 119.950 -0.011 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574