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 2fdd_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPI VTIKIGGQQR EALLDTGADD TVLEDINLPG RWKPKIIGGV DATA SEQUENCE GGFVKVRQYD QVPIEICGHK VIGTVLVGPT PANIIGRNLM 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 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.920 120.734 119.800 0.024 0.000 2.342 2 Q HA 0.758 5.107 4.340 0.015 0.000 0.267 2 Q C -1.370 174.642 176.000 0.019 0.000 1.038 2 Q CA -0.752 55.065 55.803 0.023 0.000 0.832 2 Q CB 1.391 30.148 28.738 0.033 0.000 1.323 2 Q HN 0.439 nan 8.270 nan 0.000 0.448 3 I N 3.530 124.103 120.570 0.006 0.000 2.411 3 I HA 0.258 4.437 4.170 0.015 0.000 0.284 3 I C 0.011 176.114 176.117 -0.024 0.000 1.012 3 I CA -0.775 60.511 61.300 -0.023 0.000 1.119 3 I CB 1.838 39.808 38.000 -0.051 0.000 1.261 3 I HN 0.685 nan 8.210 nan 0.000 0.448 4 T N 3.529 118.076 114.554 -0.012 0.000 2.882 4 T HA 0.440 4.799 4.350 0.015 0.000 0.287 4 T C 0.590 175.211 174.700 -0.132 0.000 1.014 4 T CA -0.637 61.478 62.100 0.024 0.000 1.049 4 T CB 1.440 70.436 68.868 0.213 0.000 1.001 4 T HN 0.448 nan 8.240 nan 0.000 0.525 5 L N 1.434 122.625 121.223 -0.055 0.000 2.728 5 L HA 0.233 4.582 4.340 0.015 0.000 0.235 5 L C 1.819 178.642 176.870 -0.079 0.000 1.197 5 L CA -0.640 54.133 54.840 -0.111 0.000 0.992 5 L CB -0.421 41.616 42.059 -0.037 0.000 1.263 5 L HN 0.814 nan 8.230 nan 0.000 0.484 6 W N 1.376 122.678 121.300 0.004 0.000 2.699 6 W HA 0.010 4.668 4.660 -0.003 0.000 0.249 6 W C 0.319 176.839 176.519 0.001 0.000 1.280 6 W CA -0.199 57.148 57.345 0.002 0.000 1.345 6 W CB -0.586 28.876 29.460 0.003 0.000 1.128 6 W HN 0.354 nan 8.180 nan 0.000 0.642 7 Q N 0.576 120.044 119.800 -0.554 0.000 2.484 7 Q HA 0.543 4.892 4.340 0.015 0.000 0.285 7 Q C -0.697 175.101 176.000 -0.337 0.000 1.097 7 Q CA -1.162 54.362 55.803 -0.465 0.000 0.802 7 Q CB 1.420 29.618 28.738 -0.900 0.000 1.444 7 Q HN -0.091 nan 8.270 nan 0.000 0.429 8 R N 1.464 121.841 120.500 -0.206 0.000 2.522 8 R HA 0.140 4.489 4.340 0.015 0.000 0.284 8 R C -1.915 174.278 176.300 -0.179 0.000 1.032 8 R CA -1.118 54.893 56.100 -0.149 0.000 1.049 8 R CB 0.030 30.274 30.300 -0.093 0.000 0.956 8 R HN 0.456 nan 8.270 nan 0.000 0.422 9 P HA 0.071 nan 4.420 nan 0.000 0.244 9 P C -0.539 176.705 177.300 -0.094 0.000 1.769 9 P CA 0.100 63.121 63.100 -0.133 0.000 1.102 9 P CB 0.130 31.768 31.700 -0.104 0.000 1.937 10 I N 3.678 124.190 120.570 -0.096 0.000 2.428 10 I HA 0.240 4.419 4.170 0.015 0.000 0.289 10 I C 1.015 177.100 176.117 -0.054 0.000 1.019 10 I CA -0.707 60.554 61.300 -0.066 0.000 1.351 10 I CB 1.520 39.483 38.000 -0.061 0.000 1.412 10 I HN 0.072 nan 8.210 nan 0.000 0.513 11 V N 2.492 122.383 119.914 -0.038 0.000 3.102 11 V HA 0.670 4.799 4.120 0.015 0.000 0.312 11 V C -0.075 176.008 176.094 -0.018 0.000 1.135 11 V CA -0.651 61.633 62.300 -0.026 0.000 1.022 11 V CB 1.778 33.589 31.823 -0.020 0.000 1.056 11 V HN 0.704 nan 8.190 nan 0.000 0.436 12 T N 4.080 118.627 114.554 -0.011 0.000 2.845 12 T HA 0.730 5.088 4.350 0.015 0.000 0.288 12 T C -0.061 174.636 174.700 -0.004 0.000 0.980 12 T CA 0.007 62.102 62.100 -0.009 0.000 1.071 12 T CB 0.736 69.601 68.868 -0.006 0.000 0.941 12 T HN 0.958 nan 8.240 nan 0.000 0.487 13 I N -0.460 120.106 120.570 -0.007 0.000 2.892 13 I HA 0.782 4.961 4.170 0.015 0.000 0.306 13 I C -0.872 175.241 176.117 -0.007 0.000 1.078 13 I CA -1.281 60.016 61.300 -0.004 0.000 1.032 13 I CB 2.400 40.395 38.000 -0.008 0.000 1.229 13 I HN 0.379 nan 8.210 nan 0.000 0.435 14 K N 4.800 125.197 120.400 -0.005 0.000 2.463 14 K HA 0.704 5.033 4.320 0.015 0.000 0.255 14 K C -1.912 174.681 176.600 -0.012 0.000 0.942 14 K CA -0.672 55.610 56.287 -0.009 0.000 0.814 14 K CB 2.245 34.742 32.500 -0.005 0.000 1.122 14 K HN 0.827 nan 8.250 nan 0.000 0.425 15 I N 2.625 123.183 120.570 -0.021 0.000 2.680 15 I HA 0.350 4.528 4.170 0.015 0.000 0.291 15 I C 0.163 176.256 176.117 -0.039 0.000 1.244 15 I CA 0.108 61.391 61.300 -0.029 0.000 1.042 15 I CB 1.796 39.774 38.000 -0.037 0.000 1.277 15 I HN 0.873 nan 8.210 nan 0.000 0.423 16 G N 4.546 113.324 108.800 -0.038 0.000 2.198 16 G HA2 -0.127 3.842 3.960 0.015 0.000 0.260 16 G HA3 -0.127 3.842 3.960 0.015 0.000 0.260 16 G C 1.009 175.891 174.900 -0.029 0.000 1.025 16 G CA 0.373 45.448 45.100 -0.041 0.000 0.769 16 G HN 2.139 nan 8.290 nan 0.000 0.507 17 G N -2.004 106.784 108.800 -0.021 0.000 2.168 17 G HA2 -0.211 3.758 3.960 0.015 0.000 0.257 17 G HA3 -0.211 3.758 3.960 0.015 0.000 0.257 17 G C 0.105 174.995 174.900 -0.017 0.000 0.997 17 G CA 1.236 46.326 45.100 -0.016 0.000 0.708 17 G HN 1.201 nan 8.290 nan 0.000 0.520 18 Q N -1.030 118.758 119.800 -0.021 0.000 2.397 18 Q HA 0.533 4.882 4.340 0.015 0.000 0.275 18 Q C -0.538 175.450 176.000 -0.020 0.000 1.090 18 Q CA -0.771 55.019 55.803 -0.021 0.000 0.809 18 Q CB 1.999 30.721 28.738 -0.027 0.000 1.362 18 Q HN 0.350 nan 8.270 nan 0.000 0.431 19 Q N 1.518 121.308 119.800 -0.017 0.000 2.243 19 Q HA 0.378 4.727 4.340 0.015 0.000 0.252 19 Q C -0.850 175.139 176.000 -0.017 0.000 0.909 19 Q CA -0.074 55.720 55.803 -0.015 0.000 0.922 19 Q CB 0.906 29.637 28.738 -0.011 0.000 1.215 19 Q HN 0.278 nan 8.270 nan 0.000 0.427 20 R N 1.671 122.161 120.500 -0.018 0.000 2.831 20 R HA 0.496 4.845 4.340 0.015 0.000 0.266 20 R C -1.009 175.281 176.300 -0.018 0.000 1.051 20 R CA -0.772 55.316 56.100 -0.020 0.000 0.943 20 R CB 1.487 31.773 30.300 -0.024 0.000 1.228 20 R HN 0.691 nan 8.270 nan 0.000 0.467 21 E N 0.198 120.386 120.200 -0.019 0.000 2.227 21 E HA 0.753 5.112 4.350 0.015 0.000 0.268 21 E C -1.042 175.545 176.600 -0.022 0.000 0.907 21 E CA -0.921 55.467 56.400 -0.020 0.000 0.786 21 E CB 2.503 32.191 29.700 -0.020 0.000 1.191 21 E HN 0.614 nan 8.360 nan 0.000 0.411 22 A N 1.878 124.683 122.820 -0.024 0.000 2.606 22 A HA 0.536 4.865 4.320 0.015 0.000 0.293 22 A C -1.801 175.765 177.584 -0.029 0.000 1.082 22 A CA -0.704 51.319 52.037 -0.024 0.000 0.685 22 A CB 1.245 20.232 19.000 -0.021 0.000 1.284 22 A HN 0.439 nan 8.150 nan 0.000 0.408 23 L N 1.116 122.321 121.223 -0.030 0.000 2.276 23 L HA 0.510 4.859 4.340 0.015 0.000 0.286 23 L C -0.550 176.300 176.870 -0.033 0.000 1.061 23 L CA -0.240 54.578 54.840 -0.036 0.000 0.807 23 L CB 0.708 42.747 42.059 -0.034 0.000 1.177 23 L HN 0.596 nan 8.230 nan 0.000 0.429 24 L N 4.954 126.153 121.223 -0.039 0.000 2.433 24 L HA 0.193 4.541 4.340 0.015 0.000 0.275 24 L C -0.361 176.490 176.870 -0.031 0.000 1.128 24 L CA 0.130 54.949 54.840 -0.034 0.000 0.875 24 L CB 0.202 42.237 42.059 -0.039 0.000 1.171 24 L HN 0.582 nan 8.230 nan 0.000 0.463 25 D N 1.906 122.292 120.400 -0.024 0.000 2.446 25 D HA 0.102 4.751 4.640 0.015 0.000 0.251 25 D C 1.163 177.456 176.300 -0.013 0.000 1.137 25 D CA -0.381 53.608 54.000 -0.019 0.000 0.890 25 D CB 1.386 42.177 40.800 -0.016 0.000 1.071 25 D HN 0.571 nan 8.370 nan 0.000 0.528 26 T N -0.299 114.248 114.554 -0.012 0.000 3.007 26 T HA 0.010 4.369 4.350 0.015 0.000 0.270 26 T C 1.664 176.363 174.700 -0.003 0.000 1.107 26 T CA 0.702 62.798 62.100 -0.006 0.000 1.118 26 T CB 0.069 68.936 68.868 -0.001 0.000 0.889 26 T HN 0.295 nan 8.240 nan 0.000 0.506 27 G N 0.535 109.332 108.800 -0.005 0.000 2.985 27 G HA2 0.516 4.485 3.960 0.015 0.000 0.209 27 G HA3 0.516 4.485 3.960 0.015 0.000 0.209 27 G C 0.383 175.283 174.900 0.000 0.000 1.165 27 G CA 0.012 45.111 45.100 -0.002 0.000 0.776 27 G HN 0.814 nan 8.290 nan 0.000 0.541 28 A N 0.283 123.102 122.820 -0.001 0.000 2.288 28 A HA 0.561 4.889 4.320 0.015 0.000 0.320 28 A C 0.553 178.139 177.584 0.003 0.000 1.217 28 A CA -0.504 51.535 52.037 0.002 0.000 0.840 28 A CB 1.035 20.036 19.000 0.000 0.000 1.179 28 A HN 0.024 nan 8.150 nan 0.000 0.504 29 D N 0.818 121.222 120.400 0.007 0.000 2.123 29 D HA -0.025 4.624 4.640 0.015 0.000 0.200 29 D C 0.019 176.323 176.300 0.008 0.000 0.976 29 D CA 1.520 55.524 54.000 0.007 0.000 0.831 29 D CB 0.247 41.053 40.800 0.009 0.000 0.974 29 D HN 0.630 nan 8.370 nan 0.000 0.469 30 D N -0.598 119.808 120.400 0.011 0.000 2.467 30 D HA 0.279 4.928 4.640 0.015 0.000 0.245 30 D C -0.338 175.969 176.300 0.012 0.000 1.038 30 D CA -0.330 53.678 54.000 0.014 0.000 1.038 30 D CB 1.366 42.178 40.800 0.020 0.000 1.278 30 D HN -0.263 nan 8.370 nan 0.000 0.564 31 T N 0.496 115.059 114.554 0.015 0.000 2.767 31 T HA 0.459 4.818 4.350 0.015 0.000 0.284 31 T C -0.208 174.501 174.700 0.015 0.000 0.973 31 T CA -0.500 61.606 62.100 0.011 0.000 0.996 31 T CB 0.874 69.748 68.868 0.010 0.000 0.927 31 T HN 0.036 nan 8.240 nan 0.000 0.456 32 V N 5.551 125.470 119.914 0.007 0.000 2.483 32 V HA 0.535 4.664 4.120 0.015 0.000 0.297 32 V C -0.467 175.625 176.094 -0.005 0.000 1.027 32 V CA -0.849 61.455 62.300 0.007 0.000 0.855 32 V CB 1.472 33.300 31.823 0.008 0.000 0.995 32 V HN 0.725 nan 8.190 nan 0.000 0.424 33 L N 3.223 124.440 121.223 -0.011 0.000 2.362 33 L HA 0.626 4.974 4.340 0.015 0.000 0.271 33 L C 0.910 177.762 176.870 -0.030 0.000 1.002 33 L CA -0.316 54.510 54.840 -0.024 0.000 0.818 33 L CB 2.585 44.624 42.059 -0.034 0.000 1.298 33 L HN 0.623 nan 8.230 nan 0.000 0.420 34 E N 1.536 121.718 120.200 -0.031 0.000 2.330 34 E HA -0.055 4.304 4.350 0.015 0.000 0.200 34 E C 0.091 176.668 176.600 -0.039 0.000 0.922 34 E CA 0.462 56.842 56.400 -0.033 0.000 0.935 34 E CB 0.601 30.286 29.700 -0.025 0.000 0.917 34 E HN 0.809 nan 8.360 nan 0.000 0.491 35 D N 1.517 121.895 120.400 -0.038 0.000 3.072 35 D HA 0.157 4.805 4.640 0.015 0.000 0.250 35 D C 0.775 177.046 176.300 -0.047 0.000 1.304 35 D CA -0.348 53.629 54.000 -0.038 0.000 0.861 35 D CB -0.858 39.924 40.800 -0.030 0.000 1.062 35 D HN 0.287 nan 8.370 nan 0.000 0.481 36 I N -4.380 116.152 120.570 -0.063 0.000 3.006 36 I HA 0.567 4.745 4.170 0.015 0.000 0.306 36 I C -1.539 174.513 176.117 -0.108 0.000 1.250 36 I CA -1.120 60.131 61.300 -0.081 0.000 0.996 36 I CB 2.303 40.247 38.000 -0.094 0.000 1.261 36 I HN -0.335 nan 8.210 nan 0.000 0.442 37 N N 4.298 122.928 118.700 -0.115 0.000 2.372 37 N HA 0.635 5.384 4.740 0.015 0.000 0.285 37 N C -1.343 174.048 175.510 -0.198 0.000 1.008 37 N CA -0.346 52.624 53.050 -0.133 0.000 0.880 37 N CB 2.543 40.985 38.487 -0.074 0.000 1.239 37 N HN 0.570 nan 8.380 nan 0.000 0.484 38 L N 2.936 123.942 121.223 -0.362 0.000 2.325 38 L HA 0.586 4.935 4.340 0.015 0.000 0.278 38 L C -1.797 174.913 176.870 -0.266 0.000 1.023 38 L CA -1.657 52.890 54.840 -0.489 0.000 0.811 38 L CB 1.901 43.313 42.059 -1.078 0.000 1.249 38 L HN 0.292 nan 8.230 nan 0.000 0.431 39 P HA 0.424 nan 4.420 nan 0.000 0.279 39 P C -0.033 177.403 177.300 0.228 0.000 1.252 39 P CA 0.174 63.321 63.100 0.079 0.000 0.811 39 P CB 1.597 33.321 31.700 0.040 0.000 1.035 40 G N 1.379 110.322 108.800 0.239 0.000 2.698 40 G HA2 -0.136 3.833 3.960 0.015 0.000 0.225 40 G HA3 -0.136 3.833 3.960 0.015 0.000 0.225 40 G C -0.375 174.710 174.900 0.309 0.000 1.345 40 G CA -0.267 44.977 45.100 0.240 0.000 0.871 40 G HN 0.999 nan 8.290 nan 0.000 0.540 41 R N -0.212 120.376 120.500 0.146 0.000 2.707 41 R HA 0.659 5.008 4.340 0.015 0.000 0.270 41 R C 0.464 176.732 176.300 -0.054 0.000 1.083 41 R CA 0.235 56.323 56.100 -0.020 0.000 1.182 41 R CB 0.727 30.965 30.300 -0.103 0.000 1.084 41 R HN 1.368 nan 8.270 nan 0.000 0.528 42 W N -0.830 120.289 121.300 -0.302 0.000 3.025 42 W HA 0.503 5.173 4.660 0.017 0.000 0.343 42 W C -1.742 174.613 176.519 -0.273 0.000 1.246 42 W CA -1.256 55.787 57.345 -0.504 0.000 1.178 42 W CB 0.894 29.738 29.460 -1.026 0.000 1.463 42 W HN 0.459 nan 8.180 nan 0.000 0.578 43 K N 2.438 122.888 120.400 0.083 0.000 2.345 43 K HA 0.403 4.732 4.320 0.015 0.000 0.255 43 K C -2.399 174.382 176.600 0.301 0.000 0.934 43 K CA -1.735 54.571 56.287 0.032 0.000 0.801 43 K CB 2.647 35.140 32.500 -0.012 0.000 1.137 43 K HN -0.019 nan 8.250 nan 0.000 0.424 44 P HA 0.039 nan 4.420 nan 0.000 0.271 44 P C -1.174 176.209 177.300 0.139 0.000 1.216 44 P CA -0.064 63.243 63.100 0.345 0.000 0.776 44 P CB 0.936 32.807 31.700 0.285 0.000 0.881 45 K N 2.633 123.091 120.400 0.096 0.000 2.532 45 K HA 0.576 4.905 4.320 0.015 0.000 0.265 45 K C -1.394 175.214 176.600 0.013 0.000 0.948 45 K CA -0.856 55.454 56.287 0.038 0.000 0.842 45 K CB 1.822 34.345 32.500 0.038 0.000 1.392 45 K HN 0.365 nan 8.250 nan 0.000 0.436 46 I N 5.350 125.904 120.570 -0.027 0.000 2.436 46 I HA 0.404 4.583 4.170 0.015 0.000 0.289 46 I C -0.250 175.850 176.117 -0.027 0.000 1.010 46 I CA -1.011 60.257 61.300 -0.053 0.000 1.098 46 I CB 1.624 39.493 38.000 -0.218 0.000 1.266 46 I HN 0.555 nan 8.210 nan 0.000 0.434 47 I N 2.248 122.839 120.570 0.035 0.000 2.740 47 I HA 0.947 5.126 4.170 0.015 0.000 0.303 47 I C -0.208 175.975 176.117 0.109 0.000 1.044 47 I CA -0.623 60.707 61.300 0.049 0.000 1.064 47 I CB 2.206 40.232 38.000 0.043 0.000 1.249 47 I HN 0.535 nan 8.210 nan 0.000 0.433 48 G N 1.946 110.803 108.800 0.094 0.000 2.482 48 G HA2 0.784 4.753 3.960 0.015 0.000 0.317 48 G HA3 0.784 4.753 3.960 0.015 0.000 0.317 48 G C -0.759 174.186 174.900 0.074 0.000 1.241 48 G CA -0.575 44.601 45.100 0.127 0.000 0.967 48 G HN 1.124 nan 8.290 nan 0.000 0.482 49 G N -1.066 107.772 108.800 0.064 0.000 2.846 49 G HA2 0.512 4.481 3.960 0.015 0.000 0.299 49 G HA3 0.512 4.481 3.960 0.015 0.000 0.299 49 G C -1.067 173.847 174.900 0.023 0.000 1.242 49 G CA -0.480 44.642 45.100 0.035 0.000 0.800 49 G HN 0.864 nan 8.290 nan 0.000 0.538 50 V N 1.220 121.141 119.914 0.011 0.000 2.529 50 V HA 0.422 4.551 4.120 0.015 0.000 0.292 50 V C 1.606 177.697 176.094 -0.005 0.000 1.028 50 V CA 2.222 64.524 62.300 0.002 0.000 1.074 50 V CB 0.389 32.211 31.823 -0.001 0.000 0.958 50 V HN 2.215 nan 8.190 nan 0.000 0.481 51 G N 3.204 111.996 108.800 -0.013 0.000 2.234 51 G HA2 0.143 4.112 3.960 0.015 0.000 0.235 51 G HA3 0.143 4.112 3.960 0.015 0.000 0.235 51 G C 0.796 175.664 174.900 -0.054 0.000 0.997 51 G CA 0.003 45.085 45.100 -0.031 0.000 0.623 51 G HN 2.244 nan 8.290 nan 0.000 0.514 52 G N -1.072 107.706 108.800 -0.036 0.000 2.316 52 G HA2 0.540 4.509 3.960 0.015 0.000 0.349 52 G HA3 0.540 4.509 3.960 0.015 0.000 0.349 52 G C -0.260 174.642 174.900 0.004 0.000 1.274 52 G CA -0.015 45.042 45.100 -0.071 0.000 1.018 52 G HN 1.794 nan 8.290 nan 0.000 0.486 53 F N -0.749 119.201 119.950 0.000 0.000 2.457 53 F HA 0.930 5.466 4.527 0.015 0.000 0.330 53 F C 0.093 175.893 175.800 0.000 0.000 1.069 53 F CA -1.441 56.560 58.000 0.001 0.000 1.009 53 F CB 1.680 40.682 39.000 0.004 0.000 1.276 53 F HN 1.048 nan 8.300 nan 0.000 0.492 54 V N 1.079 121.242 119.914 0.415 0.000 3.048 54 V HA 0.421 4.550 4.120 0.015 0.000 0.303 54 V C -1.346 174.876 176.094 0.214 0.000 1.214 54 V CA -1.205 61.249 62.300 0.257 0.000 0.984 54 V CB 2.407 34.291 31.823 0.101 0.000 1.054 54 V HN 0.883 nan 8.190 nan 0.000 0.430 55 K N 4.181 124.679 120.400 0.163 0.000 2.234 55 K HA 0.703 5.031 4.320 0.015 0.000 0.282 55 K C -0.568 176.053 176.600 0.035 0.000 1.039 55 K CA -0.338 56.003 56.287 0.090 0.000 0.928 55 K CB 1.685 34.238 32.500 0.089 0.000 1.039 55 K HN 0.759 nan 8.250 nan 0.000 0.470 56 V N -0.461 119.461 119.914 0.013 0.000 3.167 56 V HA 0.562 4.690 4.120 0.015 0.000 0.310 56 V C -0.817 175.236 176.094 -0.069 0.000 1.207 56 V CA -1.405 60.877 62.300 -0.029 0.000 1.059 56 V CB 1.892 33.716 31.823 0.001 0.000 1.079 56 V HN 0.676 nan 8.190 nan 0.000 0.446 57 R N 1.149 121.560 120.500 -0.150 0.000 2.346 57 R HA 0.496 4.845 4.340 0.015 0.000 0.311 57 R C -0.675 175.612 176.300 -0.023 0.000 0.983 57 R CA -0.449 55.499 56.100 -0.254 0.000 0.880 57 R CB 1.680 31.578 30.300 -0.670 0.000 1.100 57 R HN 0.876 nan 8.270 nan 0.000 0.453 58 Q N 3.306 123.130 119.800 0.040 0.000 2.368 58 Q HA 0.201 4.550 4.340 0.015 0.000 0.256 58 Q C -1.495 174.501 176.000 -0.008 0.000 0.980 58 Q CA -0.465 55.376 55.803 0.063 0.000 0.887 58 Q CB 0.722 29.500 28.738 0.067 0.000 1.221 58 Q HN 0.511 nan 8.270 nan 0.000 0.458 59 Y N 2.551 122.914 120.300 0.104 0.000 2.331 59 Y HA 0.290 4.849 4.550 0.014 0.000 0.338 59 Y C -0.057 175.885 175.900 0.070 0.000 0.992 59 Y CA -0.594 57.571 58.100 0.108 0.000 1.121 59 Y CB 1.303 39.809 38.460 0.076 0.000 1.184 59 Y HN 0.575 nan 8.280 nan 0.000 0.469 60 D N 2.173 122.677 120.400 0.173 0.000 2.326 60 D HA 0.179 4.827 4.640 0.015 0.000 0.251 60 D C -0.363 176.001 176.300 0.106 0.000 1.023 60 D CA -0.418 53.649 54.000 0.111 0.000 0.966 60 D CB 1.202 42.041 40.800 0.065 0.000 1.156 60 D HN 0.559 nan 8.370 nan 0.000 0.494 61 Q N -0.767 119.077 119.800 0.074 0.000 2.439 61 Q HA -0.152 4.196 4.340 0.015 0.000 0.325 61 Q C -0.901 175.138 176.000 0.064 0.000 1.372 61 Q CA 0.123 55.962 55.803 0.059 0.000 0.909 61 Q CB -1.185 27.583 28.738 0.050 0.000 1.167 61 Q HN 0.171 nan 8.270 nan 0.000 0.418 62 V N 1.001 120.955 119.914 0.066 0.000 2.407 62 V HA 0.312 4.440 4.120 0.015 0.000 0.278 62 V C -1.864 174.248 176.094 0.030 0.000 1.037 62 V CA -1.544 60.786 62.300 0.050 0.000 0.900 62 V CB 1.351 33.202 31.823 0.047 0.000 0.983 62 V HN 0.121 nan 8.190 nan 0.000 0.459 63 P HA 0.475 nan 4.420 nan 0.000 0.281 63 P C -0.664 176.642 177.300 0.010 0.000 1.252 63 P CA -0.034 63.076 63.100 0.017 0.000 0.778 63 P CB 0.871 32.579 31.700 0.014 0.000 0.895 64 I N 1.282 121.861 120.570 0.014 0.000 2.722 64 I HA 0.366 4.545 4.170 0.015 0.000 0.295 64 I C -1.075 175.054 176.117 0.020 0.000 1.161 64 I CA -0.939 60.367 61.300 0.010 0.000 1.032 64 I CB 2.260 40.264 38.000 0.007 0.000 1.244 64 I HN 0.215 nan 8.210 nan 0.000 0.421 65 E N 7.786 127.997 120.200 0.017 0.000 2.158 65 E HA 0.655 5.014 4.350 0.015 0.000 0.271 65 E C -1.685 174.934 176.600 0.032 0.000 0.911 65 E CA -0.550 55.868 56.400 0.029 0.000 0.767 65 E CB 1.416 31.127 29.700 0.018 0.000 1.120 65 E HN 0.538 nan 8.360 nan 0.000 0.405 66 I N 3.502 124.106 120.570 0.057 0.000 2.656 66 I HA 0.182 4.361 4.170 0.015 0.000 0.292 66 I C -0.252 175.925 176.117 0.101 0.000 1.144 66 I CA -1.165 60.166 61.300 0.051 0.000 1.038 66 I CB 1.939 39.953 38.000 0.023 0.000 1.244 66 I HN 0.751 nan 8.210 nan 0.000 0.420 67 C N 4.494 123.842 119.300 0.081 0.000 4.165 67 C HA -0.137 4.331 4.460 0.015 0.000 0.299 67 C C 1.565 176.678 174.990 0.205 0.000 1.445 67 C CA 0.641 59.732 59.018 0.122 0.000 2.029 67 C CB -2.703 25.101 27.740 0.107 0.000 1.288 67 C HN 1.422 nan 8.230 nan 0.000 0.752 68 G N -1.171 107.687 108.800 0.096 0.000 2.162 68 G HA2 -0.255 3.714 3.960 0.015 0.000 0.260 68 G HA3 -0.255 3.714 3.960 0.015 0.000 0.260 68 G C -0.335 174.499 174.900 -0.110 0.000 0.976 68 G CA 0.823 45.919 45.100 -0.008 0.000 0.655 68 G HN 0.925 nan 8.290 nan 0.000 0.533 69 H N -0.016 119.053 119.070 -0.003 0.000 2.466 69 H HA 0.599 5.164 4.556 0.014 0.000 0.338 69 H C 0.118 175.445 175.328 -0.002 0.000 1.091 69 H CA -0.418 55.629 56.048 -0.002 0.000 1.207 69 H CB 1.213 30.974 29.762 -0.001 0.000 1.466 69 H HN 0.143 nan 8.280 nan 0.000 0.493 70 K N 3.315 123.765 120.400 0.083 0.000 2.299 70 K HA 0.367 4.696 4.320 0.015 0.000 0.268 70 K C -0.663 175.972 176.600 0.059 0.000 1.075 70 K CA -0.548 55.770 56.287 0.052 0.000 0.936 70 K CB 0.844 33.355 32.500 0.020 0.000 1.228 70 K HN 0.398 nan 8.250 nan 0.000 0.454 71 V N 0.200 120.147 119.914 0.056 0.000 3.158 71 V HA 0.655 4.783 4.120 0.015 0.000 0.315 71 V C -0.360 175.753 176.094 0.031 0.000 1.148 71 V CA -1.150 61.177 62.300 0.044 0.000 1.042 71 V CB 1.708 33.557 31.823 0.043 0.000 1.101 71 V HN 0.478 nan 8.190 nan 0.000 0.448 72 I N 0.968 121.555 120.570 0.028 0.000 2.465 72 I HA 0.880 5.059 4.170 0.015 0.000 0.291 72 I C 0.426 176.560 176.117 0.028 0.000 1.014 72 I CA -0.192 61.125 61.300 0.028 0.000 1.093 72 I CB 1.677 39.693 38.000 0.027 0.000 1.267 72 I HN 1.103 nan 8.210 nan 0.000 0.431 73 G N 2.932 111.751 108.800 0.032 0.000 2.600 73 G HA2 0.421 4.390 3.960 0.015 0.000 0.293 73 G HA3 0.421 4.390 3.960 0.015 0.000 0.293 73 G C -1.359 173.569 174.900 0.047 0.000 1.408 73 G CA -0.458 44.662 45.100 0.033 0.000 0.782 73 G HN 0.347 nan 8.290 nan 0.000 0.482 74 T N 0.265 114.848 114.554 0.048 0.000 2.869 74 T HA 0.514 4.873 4.350 0.015 0.000 0.295 74 T C -0.234 174.506 174.700 0.068 0.000 0.987 74 T CA 0.019 62.159 62.100 0.067 0.000 1.109 74 T CB 1.270 70.172 68.868 0.057 0.000 0.932 74 T HN 0.474 nan 8.240 nan 0.000 0.518 75 V N 5.103 125.077 119.914 0.100 0.000 2.531 75 V HA 0.419 4.548 4.120 0.015 0.000 0.301 75 V C -0.261 175.911 176.094 0.131 0.000 1.034 75 V CA -0.899 61.452 62.300 0.084 0.000 0.865 75 V CB 1.657 33.509 31.823 0.049 0.000 0.995 75 V HN 0.715 nan 8.190 nan 0.000 0.424 76 L N 4.996 126.271 121.223 0.086 0.000 2.307 76 L HA 0.665 5.014 4.340 0.015 0.000 0.282 76 L C -0.583 176.325 176.870 0.064 0.000 1.051 76 L CA -0.749 54.145 54.840 0.090 0.000 0.804 76 L CB 1.700 43.790 42.059 0.052 0.000 1.197 76 L HN 0.332 nan 8.230 nan 0.000 0.431 77 V N 2.276 122.235 119.914 0.076 0.000 2.409 77 V HA 0.914 5.043 4.120 0.015 0.000 0.291 77 V C 0.369 176.444 176.094 -0.030 0.000 1.020 77 V CA -0.201 62.105 62.300 0.010 0.000 0.848 77 V CB 1.204 33.026 31.823 -0.002 0.000 0.990 77 V HN 1.021 nan 8.190 nan 0.000 0.430 78 G N 5.589 114.369 108.800 -0.033 0.000 2.340 78 G HA2 0.504 4.472 3.960 0.015 0.000 0.299 78 G HA3 0.504 4.472 3.960 0.015 0.000 0.299 78 G C -3.518 171.367 174.900 -0.025 0.000 1.291 78 G CA -0.859 44.218 45.100 -0.038 0.000 0.841 78 G HN 0.433 nan 8.290 nan 0.000 0.500 79 P HA 0.437 nan 4.420 nan 0.000 0.271 79 P C -0.480 176.816 177.300 -0.006 0.000 1.226 79 P CA 0.428 63.521 63.100 -0.013 0.000 0.765 79 P CB 1.430 33.125 31.700 -0.009 0.000 0.835 80 T N 3.086 117.634 114.554 -0.010 0.000 3.393 80 T HA 0.316 4.675 4.350 0.015 0.000 0.359 80 T C -2.225 172.468 174.700 -0.011 0.000 1.380 80 T CA -1.291 60.804 62.100 -0.007 0.000 1.132 80 T CB 1.043 69.908 68.868 -0.005 0.000 1.284 80 T HN 0.156 nan 8.240 nan 0.000 0.477 81 P HA 0.309 nan 4.420 nan 0.000 0.234 81 P C 0.031 177.323 177.300 -0.013 0.000 1.167 81 P CA 0.147 63.239 63.100 -0.012 0.000 0.763 81 P CB 0.160 31.854 31.700 -0.011 0.000 0.835 82 A N -0.270 122.542 122.820 -0.013 0.000 2.566 82 A HA 0.461 4.790 4.320 0.015 0.000 0.297 82 A C -0.868 176.706 177.584 -0.016 0.000 1.059 82 A CA -0.726 51.301 52.037 -0.016 0.000 0.691 82 A CB 0.757 19.747 19.000 -0.016 0.000 1.282 82 A HN -0.162 nan 8.150 nan 0.000 0.401 83 N N 1.294 119.983 118.700 -0.018 0.000 2.497 83 N HA 0.419 5.168 4.740 0.015 0.000 0.268 83 N C -0.640 174.859 175.510 -0.017 0.000 1.171 83 N CA 0.177 53.216 53.050 -0.018 0.000 0.948 83 N CB 0.646 39.120 38.487 -0.021 0.000 1.069 83 N HN 0.489 nan 8.380 nan 0.000 0.460 84 I N 3.235 123.797 120.570 -0.014 0.000 2.498 84 I HA 0.339 4.517 4.170 0.015 0.000 0.290 84 I C -0.285 175.826 176.117 -0.011 0.000 1.032 84 I CA -0.601 60.691 61.300 -0.013 0.000 1.073 84 I CB 1.714 39.709 38.000 -0.008 0.000 1.251 84 I HN 0.212 nan 8.210 nan 0.000 0.426 85 I N 5.239 125.800 120.570 -0.014 0.000 2.307 85 I HA 0.382 4.561 4.170 0.015 0.000 0.289 85 I C 0.889 176.999 176.117 -0.012 0.000 1.021 85 I CA -0.115 61.177 61.300 -0.013 0.000 1.224 85 I CB 0.794 38.783 38.000 -0.018 0.000 1.376 85 I HN 0.592 nan 8.210 nan 0.000 0.470 86 G N 5.727 114.523 108.800 -0.006 0.000 2.543 86 G HA2 0.350 4.319 3.960 0.015 0.000 0.290 86 G HA3 0.350 4.319 3.960 0.015 0.000 0.290 86 G C 0.897 175.792 174.900 -0.007 0.000 1.310 86 G CA -0.504 44.593 45.100 -0.005 0.000 1.025 86 G HN 0.583 nan 8.290 nan 0.000 0.502 87 R N 0.151 120.648 120.500 -0.005 0.000 2.152 87 R HA -0.132 4.216 4.340 0.015 0.000 0.232 87 R C 2.386 178.682 176.300 -0.007 0.000 1.117 87 R CA 1.351 57.446 56.100 -0.007 0.000 0.981 87 R CB -0.174 30.125 30.300 -0.003 0.000 0.870 87 R HN 0.715 nan 8.270 nan 0.000 0.451 88 N N 1.210 119.910 118.700 -0.001 0.000 2.272 88 N HA -0.201 4.548 4.740 0.015 0.000 0.185 88 N C 1.493 177.002 175.510 -0.002 0.000 1.014 88 N CA 1.471 54.523 53.050 0.002 0.000 0.870 88 N CB -0.190 38.302 38.487 0.009 0.000 0.975 88 N HN 0.313 nan 8.380 nan 0.000 0.433 89 L N -0.612 120.606 121.223 -0.007 0.000 2.388 89 L HA 0.242 4.591 4.340 0.015 0.000 0.209 89 L C 2.574 179.424 176.870 -0.033 0.000 1.061 89 L CA 0.105 54.937 54.840 -0.014 0.000 0.834 89 L CB -0.179 41.875 42.059 -0.009 0.000 1.029 89 L HN -0.028 nan 8.230 nan 0.000 0.473 90 M N 0.180 119.759 119.600 -0.034 0.000 2.202 90 M HA -0.172 4.317 4.480 0.015 0.000 0.262 90 M C 2.402 178.666 176.300 -0.060 0.000 1.063 90 M CA 2.323 57.592 55.300 -0.052 0.000 1.097 90 M CB -0.654 31.924 32.600 -0.038 0.000 1.382 90 M HN 0.421 nan 8.290 nan 0.000 0.413 91 T N -1.449 113.082 114.554 -0.040 0.000 2.746 91 T HA -0.180 4.178 4.350 0.015 0.000 0.267 91 T C 1.652 176.324 174.700 -0.046 0.000 1.039 91 T CA 1.180 63.258 62.100 -0.036 0.000 1.142 91 T CB -0.532 68.325 68.868 -0.018 0.000 0.866 91 T HN 0.494 nan 8.240 nan 0.000 0.444 92 Q N 1.123 120.898 119.800 -0.043 0.000 2.291 92 Q HA 0.102 4.451 4.340 0.015 0.000 0.205 92 Q C 2.361 178.311 176.000 -0.084 0.000 0.970 92 Q CA 1.223 57.005 55.803 -0.036 0.000 0.876 92 Q CB -0.509 28.222 28.738 -0.011 0.000 0.935 92 Q HN 0.843 nan 8.270 nan 0.000 0.455 93 I N -4.089 116.374 120.570 -0.177 0.000 3.883 93 I HA 0.371 4.550 4.170 0.015 0.000 0.326 93 I C 0.856 176.684 176.117 -0.482 0.000 1.283 93 I CA 0.449 61.465 61.300 -0.474 0.000 1.161 93 I CB -0.001 37.724 38.000 -0.457 0.000 1.012 93 I HN 0.124 nan 8.210 nan 0.000 0.421 94 G N 1.474 110.149 108.800 -0.208 0.000 2.147 94 G HA2 -0.302 3.667 3.960 0.015 0.000 0.244 94 G HA3 -0.302 3.667 3.960 0.015 0.000 0.244 94 G C 0.217 175.058 174.900 -0.099 0.000 1.005 94 G CA 0.106 45.134 45.100 -0.121 0.000 0.713 94 G HN 0.575 nan 8.290 nan 0.000 0.515 95 C N 1.991 121.229 119.300 -0.104 0.000 2.585 95 C HA 0.790 5.259 4.460 0.015 0.000 0.406 95 C C 1.188 176.156 174.990 -0.037 0.000 1.312 95 C CA 0.778 59.756 59.018 -0.067 0.000 1.924 95 C CB -0.377 27.322 27.740 -0.068 0.000 2.578 95 C HN 1.026 nan 8.230 nan 0.000 0.580 96 T N 4.407 118.948 114.554 -0.021 0.000 2.901 96 T HA 0.618 4.977 4.350 0.015 0.000 0.293 96 T C -0.875 173.832 174.700 0.012 0.000 1.084 96 T CA -0.811 61.285 62.100 -0.005 0.000 1.008 96 T CB 1.020 69.883 68.868 -0.009 0.000 1.170 96 T HN 0.578 nan 8.240 nan 0.000 0.509 97 L N 1.856 123.099 121.223 0.034 0.000 2.295 97 L HA 0.594 4.943 4.340 0.015 0.000 0.285 97 L C -0.578 176.343 176.870 0.085 0.000 1.035 97 L CA -0.802 54.083 54.840 0.076 0.000 0.806 97 L CB 1.235 43.361 42.059 0.111 0.000 1.214 97 L HN 0.752 nan 8.230 nan 0.000 0.426 98 N N 2.993 121.755 118.700 0.103 0.000 2.235 98 N HA 0.770 5.519 4.740 0.015 0.000 0.293 98 N C -1.191 174.413 175.510 0.157 0.000 1.083 98 N CA -0.494 52.576 53.050 0.033 0.000 0.801 98 N CB 2.248 40.729 38.487 -0.010 0.000 1.559 98 N HN 0.407 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.954 119.950 0.007 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 58.006 58.000 0.010 0.000 1.383 99 F CB 0.000 39.006 39.000 0.009 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574