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 2fxd_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTVKIGGQLK EALLDTGADD TVIEEMNLPG KWKPKIIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PFNVIGRNLM TQIGATLNF 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 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 0.713 120.525 119.800 0.019 0.000 2.333 2 Q HA 0.668 5.120 4.340 0.186 0.000 0.265 2 Q C -1.122 174.894 176.000 0.027 0.000 0.989 2 Q CA -0.608 55.207 55.803 0.020 0.000 0.842 2 Q CB 0.884 29.639 28.738 0.028 0.000 1.262 2 Q HN 0.372 nan 8.270 nan 0.000 0.451 3 I N 3.986 124.567 120.570 0.018 0.000 2.362 3 I HA 0.269 4.551 4.170 0.186 0.000 0.289 3 I C 0.582 176.710 176.117 0.018 0.000 0.994 3 I CA -0.723 60.590 61.300 0.023 0.000 1.158 3 I CB 1.809 39.815 38.000 0.009 0.000 1.315 3 I HN 0.704 nan 8.210 nan 0.000 0.451 4 T N 3.576 118.158 114.554 0.047 0.000 2.788 4 T HA 0.451 4.913 4.350 0.186 0.000 0.280 4 T C 0.459 175.128 174.700 -0.052 0.000 0.984 4 T CA -0.511 61.599 62.100 0.017 0.000 0.972 4 T CB 1.190 70.161 68.868 0.171 0.000 1.039 4 T HN 0.500 nan 8.240 nan 0.000 0.530 5 L N -0.496 120.587 121.223 -0.233 0.000 3.014 5 L HA 0.331 4.782 4.340 0.186 0.000 0.263 5 L C 1.117 177.820 176.870 -0.278 0.000 1.207 5 L CA -0.558 54.139 54.840 -0.239 0.000 1.017 5 L CB -0.144 41.750 42.059 -0.275 0.000 1.360 5 L HN 0.757 nan 8.230 nan 0.000 0.560 6 W N 1.176 122.467 121.300 -0.015 0.000 2.374 6 W HA -0.059 4.714 4.660 0.187 0.000 0.288 6 W C 1.083 177.593 176.519 -0.014 0.000 1.218 6 W CA 0.518 57.854 57.345 -0.015 0.000 1.245 6 W CB 0.112 29.566 29.460 -0.009 0.000 1.126 6 W HN -0.011 nan 8.180 nan 0.000 0.545 7 K N -0.040 120.463 120.400 0.172 0.000 2.295 7 K HA 0.418 4.850 4.320 0.186 0.000 0.239 7 K C -0.167 176.454 176.600 0.035 0.000 0.991 7 K CA -1.168 55.176 56.287 0.096 0.000 0.845 7 K CB 1.384 33.944 32.500 0.100 0.000 1.197 7 K HN -0.336 nan 8.250 nan 0.000 0.441 8 R N 2.188 122.699 120.500 0.019 0.000 2.502 8 R HA 0.011 4.463 4.340 0.186 0.000 0.292 8 R C -1.976 174.335 176.300 0.018 0.000 0.998 8 R CA -0.947 55.148 56.100 -0.009 0.000 1.056 8 R CB -0.202 30.090 30.300 -0.013 0.000 0.939 8 R HN 0.297 nan 8.270 nan 0.000 0.411 9 P HA 0.072 nan 4.420 nan 0.000 0.244 9 P C -0.560 176.764 177.300 0.039 0.000 1.769 9 P CA 0.323 63.432 63.100 0.015 0.000 1.102 9 P CB -0.009 31.686 31.700 -0.009 0.000 1.937 10 I N 3.039 123.648 120.570 0.064 0.000 2.353 10 I HA 0.289 4.571 4.170 0.186 0.000 0.293 10 I C 0.835 176.987 176.117 0.059 0.000 0.992 10 I CA -0.882 60.471 61.300 0.089 0.000 1.268 10 I CB 1.841 39.916 38.000 0.124 0.000 1.387 10 I HN 0.077 nan 8.210 nan 0.000 0.478 11 V N 1.485 121.429 119.914 0.051 0.000 3.074 11 V HA 0.586 4.818 4.120 0.186 0.000 0.314 11 V C -0.084 176.029 176.094 0.031 0.000 1.117 11 V CA -0.632 61.690 62.300 0.037 0.000 1.014 11 V CB 1.712 33.553 31.823 0.029 0.000 1.057 11 V HN 0.625 nan 8.190 nan 0.000 0.438 12 T N 2.717 117.287 114.554 0.027 0.000 2.832 12 T HA 0.580 5.042 4.350 0.186 0.000 0.296 12 T C -0.096 174.617 174.700 0.022 0.000 0.968 12 T CA 0.043 62.154 62.100 0.019 0.000 1.107 12 T CB 0.848 69.727 68.868 0.018 0.000 0.916 12 T HN 1.378 nan 8.240 nan 0.000 0.517 13 V N 1.159 121.081 119.914 0.013 0.000 2.680 13 V HA 0.831 5.063 4.120 0.186 0.000 0.309 13 V C -0.669 175.428 176.094 0.005 0.000 1.052 13 V CA -1.325 60.984 62.300 0.014 0.000 0.908 13 V CB 1.990 33.821 31.823 0.014 0.000 1.001 13 V HN 0.584 nan 8.190 nan 0.000 0.431 14 K N 4.026 124.431 120.400 0.007 0.000 2.265 14 K HA 0.773 5.205 4.320 0.186 0.000 0.267 14 K C -1.171 175.426 176.600 -0.005 0.000 0.994 14 K CA -0.538 55.749 56.287 -0.001 0.000 0.860 14 K CB 1.131 33.633 32.500 0.002 0.000 1.099 14 K HN 0.976 nan 8.250 nan 0.000 0.448 15 I N 2.638 123.198 120.570 -0.016 0.000 2.644 15 I HA 0.401 4.683 4.170 0.186 0.000 0.291 15 I C 0.135 176.230 176.117 -0.037 0.000 1.180 15 I CA -0.055 61.230 61.300 -0.024 0.000 1.040 15 I CB 1.774 39.758 38.000 -0.027 0.000 1.255 15 I HN 0.790 nan 8.210 nan 0.000 0.422 16 G N 4.633 113.408 108.800 -0.042 0.000 2.283 16 G HA2 -0.129 3.943 3.960 0.186 0.000 0.280 16 G HA3 -0.129 3.943 3.960 0.186 0.000 0.280 16 G C 1.027 175.904 174.900 -0.039 0.000 1.029 16 G CA 0.563 45.632 45.100 -0.052 0.000 0.840 16 G HN 2.130 nan 8.290 nan 0.000 0.505 17 G N -2.233 106.550 108.800 -0.028 0.000 2.159 17 G HA2 -0.197 3.875 3.960 0.186 0.000 0.256 17 G HA3 -0.197 3.875 3.960 0.186 0.000 0.256 17 G C 0.156 175.042 174.900 -0.022 0.000 0.977 17 G CA 1.182 46.268 45.100 -0.022 0.000 0.652 17 G HN 1.257 nan 8.290 nan 0.000 0.531 18 Q N -0.888 118.896 119.800 -0.026 0.000 2.399 18 Q HA 0.759 5.210 4.340 0.186 0.000 0.276 18 Q C -0.203 175.784 176.000 -0.021 0.000 1.098 18 Q CA -0.959 54.828 55.803 -0.025 0.000 0.827 18 Q CB 2.081 30.799 28.738 -0.033 0.000 1.386 18 Q HN 0.253 nan 8.270 nan 0.000 0.443 19 L N 1.829 123.040 121.223 -0.020 0.000 2.275 19 L HA 0.521 4.973 4.340 0.186 0.000 0.288 19 L C -0.403 176.453 176.870 -0.024 0.000 1.046 19 L CA -0.335 54.495 54.840 -0.017 0.000 0.805 19 L CB 0.825 42.877 42.059 -0.012 0.000 1.193 19 L HN 0.435 nan 8.230 nan 0.000 0.426 20 K N 2.410 122.796 120.400 -0.024 0.000 2.444 20 K HA 0.513 4.945 4.320 0.186 0.000 0.252 20 K C -1.181 175.401 176.600 -0.028 0.000 0.993 20 K CA -1.073 55.193 56.287 -0.035 0.000 0.847 20 K CB 2.376 34.850 32.500 -0.043 0.000 1.340 20 K HN 0.312 nan 8.250 nan 0.000 0.446 21 E N 0.831 121.004 120.200 -0.045 0.000 2.216 21 E HA 0.566 5.028 4.350 0.186 0.000 0.279 21 E C -0.993 175.589 176.600 -0.031 0.000 0.997 21 E CA -0.535 55.847 56.400 -0.030 0.000 0.817 21 E CB 1.913 31.589 29.700 -0.039 0.000 1.096 21 E HN 0.668 nan 8.360 nan 0.000 0.393 22 A N 2.363 125.198 122.820 0.025 0.000 2.539 22 A HA 0.533 4.965 4.320 0.186 0.000 0.296 22 A C -1.466 176.197 177.584 0.133 0.000 1.073 22 A CA -0.740 51.337 52.037 0.068 0.000 0.700 22 A CB 1.225 20.252 19.000 0.044 0.000 1.296 22 A HN 0.424 nan 8.150 nan 0.000 0.405 23 L N 1.931 123.281 121.223 0.212 0.000 2.265 23 L HA 0.516 4.968 4.340 0.186 0.000 0.288 23 L C -0.637 176.276 176.870 0.071 0.000 1.058 23 L CA -0.218 54.722 54.840 0.167 0.000 0.809 23 L CB 0.473 42.637 42.059 0.176 0.000 1.179 23 L HN 0.592 nan 8.230 nan 0.000 0.429 24 L N 5.214 126.459 121.223 0.036 0.000 2.530 24 L HA 0.194 4.646 4.340 0.186 0.000 0.273 24 L C -0.319 176.545 176.870 -0.010 0.000 1.141 24 L CA 0.194 55.040 54.840 0.009 0.000 0.905 24 L CB 0.084 42.142 42.059 -0.003 0.000 1.202 24 L HN 0.623 nan 8.230 nan 0.000 0.473 25 D N 1.868 122.263 120.400 -0.009 0.000 2.408 25 D HA 0.100 4.852 4.640 0.186 0.000 0.261 25 D C 1.145 177.431 176.300 -0.023 0.000 1.190 25 D CA -0.387 53.598 54.000 -0.025 0.000 0.910 25 D CB 1.223 42.014 40.800 -0.017 0.000 1.097 25 D HN 0.558 nan 8.370 nan 0.000 0.522 26 T N -0.586 113.950 114.554 -0.030 0.000 3.035 26 T HA 0.030 4.492 4.350 0.186 0.000 0.268 26 T C 1.677 176.362 174.700 -0.026 0.000 1.109 26 T CA 0.606 62.692 62.100 -0.023 0.000 1.119 26 T CB 0.082 68.937 68.868 -0.021 0.000 0.900 26 T HN 0.282 nan 8.240 nan 0.000 0.503 27 G N 0.568 109.346 108.800 -0.037 0.000 3.181 27 G HA2 0.516 4.588 3.960 0.186 0.000 0.219 27 G HA3 0.516 4.588 3.960 0.186 0.000 0.219 27 G C 0.322 175.201 174.900 -0.035 0.000 1.182 27 G CA -0.028 45.048 45.100 -0.040 0.000 0.791 27 G HN 0.805 nan 8.290 nan 0.000 0.537 28 A N 0.161 122.967 122.820 -0.025 0.000 2.287 28 A HA 0.558 4.990 4.320 0.186 0.000 0.317 28 A C 0.505 178.085 177.584 -0.006 0.000 1.220 28 A CA -0.493 51.535 52.037 -0.016 0.000 0.835 28 A CB 1.089 20.085 19.000 -0.008 0.000 1.180 28 A HN 0.024 nan 8.150 nan 0.000 0.500 29 D N 0.827 121.224 120.400 -0.004 0.000 2.117 29 D HA -0.044 4.708 4.640 0.186 0.000 0.197 29 D C 0.033 176.341 176.300 0.013 0.000 0.987 29 D CA 1.685 55.688 54.000 0.005 0.000 0.829 29 D CB 0.243 41.047 40.800 0.008 0.000 0.961 29 D HN 0.618 nan 8.370 nan 0.000 0.460 30 D N -0.937 119.472 120.400 0.016 0.000 2.340 30 D HA 0.278 5.030 4.640 0.186 0.000 0.243 30 D C -0.373 175.944 176.300 0.028 0.000 0.988 30 D CA -0.306 53.710 54.000 0.026 0.000 0.959 30 D CB 1.449 42.269 40.800 0.032 0.000 1.226 30 D HN -0.251 nan 8.370 nan 0.000 0.509 31 T N 0.532 115.107 114.554 0.036 0.000 2.767 31 T HA 0.458 4.920 4.350 0.186 0.000 0.288 31 T C -0.201 174.525 174.700 0.043 0.000 0.963 31 T CA -0.475 61.648 62.100 0.038 0.000 1.019 31 T CB 0.786 69.677 68.868 0.038 0.000 0.923 31 T HN 0.023 nan 8.240 nan 0.000 0.468 32 V N 5.520 125.459 119.914 0.042 0.000 2.483 32 V HA 0.534 4.766 4.120 0.186 0.000 0.297 32 V C -0.622 175.493 176.094 0.035 0.000 1.027 32 V CA -0.909 61.415 62.300 0.041 0.000 0.855 32 V CB 1.611 33.458 31.823 0.040 0.000 0.995 32 V HN 0.718 nan 8.190 nan 0.000 0.424 33 I N 3.412 123.995 120.570 0.022 0.000 2.646 33 I HA 0.434 4.716 4.170 0.186 0.000 0.299 33 I C 0.582 176.690 176.117 -0.014 0.000 1.036 33 I CA -0.666 60.634 61.300 -0.001 0.000 1.074 33 I CB 2.233 40.227 38.000 -0.011 0.000 1.258 33 I HN 0.871 nan 8.210 nan 0.000 0.430 34 E N 3.206 123.387 120.200 -0.033 0.000 2.442 34 E HA -0.051 4.411 4.350 0.186 0.000 0.260 34 E C -0.232 176.343 176.600 -0.043 0.000 1.148 34 E CA -0.446 55.930 56.400 -0.039 0.000 0.976 34 E CB 0.655 30.321 29.700 -0.058 0.000 0.967 34 E HN 0.453 nan 8.360 nan 0.000 0.454 35 E N 1.457 121.631 120.200 -0.043 0.000 2.608 35 E HA -0.002 4.460 4.350 0.186 0.000 0.259 35 E C -0.330 176.234 176.600 -0.060 0.000 0.951 35 E CA 0.832 57.201 56.400 -0.051 0.000 0.945 35 E CB 0.099 29.770 29.700 -0.048 0.000 0.916 35 E HN 0.552 nan 8.360 nan 0.000 0.477 36 M N 1.583 121.138 119.600 -0.076 0.000 2.895 36 M HA 0.413 5.005 4.480 0.186 0.000 0.271 36 M C -1.460 174.766 176.300 -0.122 0.000 1.174 36 M CA -0.881 54.365 55.300 -0.089 0.000 0.816 36 M CB 1.369 33.913 32.600 -0.092 0.000 1.647 36 M HN 0.204 nan 8.290 nan 0.000 0.506 37 N N 0.865 119.494 118.700 -0.118 0.000 2.434 37 N HA 0.723 5.575 4.740 0.186 0.000 0.272 37 N C -1.570 173.811 175.510 -0.216 0.000 1.040 37 N CA -0.508 52.461 53.050 -0.136 0.000 0.956 37 N CB 1.435 39.877 38.487 -0.075 0.000 1.108 37 N HN 0.402 nan 8.380 nan 0.000 0.481 38 L N 2.570 123.576 121.223 -0.362 0.000 2.370 38 L HA 0.593 5.045 4.340 0.186 0.000 0.266 38 L C -2.236 174.478 176.870 -0.259 0.000 1.002 38 L CA -2.049 52.520 54.840 -0.452 0.000 0.818 38 L CB 1.907 43.397 42.059 -0.948 0.000 1.325 38 L HN 0.302 nan 8.230 nan 0.000 0.418 39 P HA 0.415 nan 4.420 nan 0.000 0.271 39 P C 0.013 177.395 177.300 0.137 0.000 1.218 39 P CA 0.255 63.368 63.100 0.022 0.000 0.780 39 P CB 0.850 32.558 31.700 0.012 0.000 0.901 40 G N 0.768 109.674 108.800 0.177 0.000 2.655 40 G HA2 -0.065 4.006 3.960 0.186 0.000 0.680 40 G HA3 -0.065 4.006 3.960 0.186 0.000 0.680 40 G C -0.767 174.311 174.900 0.297 0.000 1.302 40 G CA -0.357 44.868 45.100 0.208 0.000 0.872 40 G HN 0.837 nan 8.290 nan 0.000 0.540 41 K N -0.356 120.151 120.400 0.179 0.000 2.107 41 K HA 0.715 5.147 4.320 0.186 0.000 0.251 41 K C 0.463 177.106 176.600 0.071 0.000 1.012 41 K CA -0.281 56.051 56.287 0.075 0.000 0.920 41 K CB 1.006 33.466 32.500 -0.066 0.000 1.033 41 K HN 1.258 nan 8.250 nan 0.000 0.478 42 W N -0.023 121.156 121.300 -0.203 0.000 3.029 42 W HA 0.514 5.281 4.660 0.178 0.000 0.339 42 W C -1.541 174.831 176.519 -0.245 0.000 1.198 42 W CA -1.083 56.002 57.345 -0.433 0.000 1.148 42 W CB 0.708 29.581 29.460 -0.980 0.000 1.451 42 W HN 0.471 nan 8.180 nan 0.000 0.564 43 K N 1.983 122.407 120.400 0.040 0.000 2.318 43 K HA 0.466 4.898 4.320 0.186 0.000 0.249 43 K C -2.483 174.284 176.600 0.278 0.000 0.942 43 K CA -1.785 54.499 56.287 -0.004 0.000 0.808 43 K CB 2.532 35.014 32.500 -0.029 0.000 1.189 43 K HN 0.032 nan 8.250 nan 0.000 0.428 44 P HA 0.095 nan 4.420 nan 0.000 0.271 44 P C -1.215 176.167 177.300 0.137 0.000 1.218 44 P CA -0.131 63.133 63.100 0.273 0.000 0.780 44 P CB 0.872 32.699 31.700 0.212 0.000 0.901 45 K N 2.297 122.767 120.400 0.115 0.000 2.527 45 K HA 0.487 4.919 4.320 0.186 0.000 0.260 45 K C -1.258 175.397 176.600 0.092 0.000 0.937 45 K CA -0.799 55.541 56.287 0.087 0.000 0.826 45 K CB 1.565 34.113 32.500 0.080 0.000 1.359 45 K HN 0.238 nan 8.250 nan 0.000 0.434 46 I N 5.806 126.437 120.570 0.102 0.000 2.354 46 I HA 0.380 4.662 4.170 0.186 0.000 0.292 46 I C 0.148 176.407 176.117 0.237 0.000 0.989 46 I CA -0.735 60.658 61.300 0.154 0.000 1.188 46 I CB 0.952 39.010 38.000 0.097 0.000 1.342 46 I HN 0.579 nan 8.210 nan 0.000 0.457 47 I N 2.421 123.139 120.570 0.247 0.000 2.646 47 I HA 0.993 5.275 4.170 0.186 0.000 0.299 47 I C -0.087 176.032 176.117 0.003 0.000 1.036 47 I CA -0.579 60.816 61.300 0.157 0.000 1.074 47 I CB 2.424 40.459 38.000 0.058 0.000 1.258 47 I HN 0.530 nan 8.210 nan 0.000 0.430 48 G N 1.887 110.463 108.800 -0.374 0.000 2.642 48 G HA2 0.831 4.903 3.960 0.186 0.000 0.293 48 G HA3 0.831 4.903 3.960 0.186 0.000 0.293 48 G C -0.844 173.716 174.900 -0.566 0.000 1.341 48 G CA -0.450 44.011 45.100 -1.065 0.000 0.916 48 G HN 1.156 nan 8.290 nan 0.000 0.474 49 G N -0.888 107.614 108.800 -0.496 0.000 2.562 49 G HA2 0.403 4.475 3.960 0.186 0.000 0.190 49 G HA3 0.403 4.475 3.960 0.186 0.000 0.190 49 G C -0.991 173.789 174.900 -0.201 0.000 1.196 49 G CA -0.727 44.214 45.100 -0.266 0.000 0.986 49 G HN 0.606 nan 8.290 nan 0.000 0.512 50 I N 2.253 122.749 120.570 -0.125 0.000 2.668 50 I HA 0.332 4.614 4.170 0.186 0.000 0.285 50 I C 1.716 177.791 176.117 -0.069 0.000 1.168 50 I CA 2.104 63.354 61.300 -0.083 0.000 1.424 50 I CB -0.079 37.883 38.000 -0.064 0.000 1.377 50 I HN 1.598 nan 8.210 nan 0.000 0.560 51 G N 4.188 112.961 108.800 -0.045 0.000 2.234 51 G HA2 -0.056 4.016 3.960 0.186 0.000 0.235 51 G HA3 -0.056 4.016 3.960 0.186 0.000 0.235 51 G C 0.585 175.487 174.900 0.004 0.000 0.997 51 G CA 0.041 45.130 45.100 -0.017 0.000 0.623 51 G HN 1.587 nan 8.290 nan 0.000 0.514 52 G N -1.249 107.530 108.800 -0.035 0.000 2.297 52 G HA2 0.426 4.498 3.960 0.186 0.000 0.209 52 G HA3 0.426 4.498 3.960 0.186 0.000 0.209 52 G C -0.609 174.237 174.900 -0.090 0.000 1.267 52 G CA -0.088 45.043 45.100 0.051 0.000 1.127 52 G HN 1.087 nan 8.290 nan 0.000 0.498 53 F N 0.740 120.694 119.950 0.008 0.000 2.541 53 F HA 0.854 5.389 4.527 0.012 0.000 0.331 53 F C 0.959 176.765 175.800 0.010 0.000 1.057 53 F CA -0.464 57.542 58.000 0.009 0.000 0.975 53 F CB 1.831 40.837 39.000 0.010 0.000 1.246 53 F HN 0.666 nan 8.300 nan 0.000 0.484 54 I N -1.435 119.247 120.570 0.186 0.000 2.934 54 I HA 0.612 4.894 4.170 0.186 0.000 0.306 54 I C -1.432 174.756 176.117 0.119 0.000 1.110 54 I CA -1.191 60.180 61.300 0.119 0.000 1.019 54 I CB 2.410 40.448 38.000 0.062 0.000 1.227 54 I HN 0.384 nan 8.210 nan 0.000 0.434 55 K N 3.305 123.752 120.400 0.077 0.000 2.183 55 K HA 0.670 5.102 4.320 0.186 0.000 0.274 55 K C -0.665 175.953 176.600 0.030 0.000 1.009 55 K CA -0.716 55.607 56.287 0.060 0.000 0.888 55 K CB 2.123 34.650 32.500 0.045 0.000 1.078 55 K HN 0.596 nan 8.250 nan 0.000 0.459 56 V N -0.456 119.475 119.914 0.029 0.000 3.141 56 V HA 0.583 4.815 4.120 0.186 0.000 0.312 56 V C -0.875 175.197 176.094 -0.037 0.000 1.157 56 V CA -1.380 60.916 62.300 -0.006 0.000 1.041 56 V CB 1.939 33.776 31.823 0.024 0.000 1.071 56 V HN 0.684 nan 8.190 nan 0.000 0.441 57 R N 1.397 121.824 120.500 -0.122 0.000 2.338 57 R HA 0.499 4.951 4.340 0.186 0.000 0.317 57 R C -0.721 175.525 176.300 -0.091 0.000 0.968 57 R CA -0.477 55.491 56.100 -0.219 0.000 0.849 57 R CB 1.938 31.771 30.300 -0.777 0.000 1.128 57 R HN 0.898 nan 8.270 nan 0.000 0.448 58 Q N 3.318 123.111 119.800 -0.012 0.000 2.296 58 Q HA 0.192 4.644 4.340 0.186 0.000 0.257 58 Q C -1.424 174.522 176.000 -0.090 0.000 0.942 58 Q CA -0.319 55.493 55.803 0.015 0.000 0.939 58 Q CB 0.662 29.434 28.738 0.057 0.000 1.198 58 Q HN 0.511 nan 8.270 nan 0.000 0.429 59 Y N 2.417 122.789 120.300 0.120 0.000 2.352 59 Y HA 0.331 4.993 4.550 0.187 0.000 0.339 59 Y C -0.267 175.680 175.900 0.078 0.000 0.992 59 Y CA -0.830 57.340 58.100 0.116 0.000 1.100 59 Y CB 1.592 40.104 38.460 0.087 0.000 1.192 59 Y HN 0.603 nan 8.280 nan 0.000 0.458 60 D N 1.990 122.515 120.400 0.209 0.000 2.268 60 D HA 0.206 4.958 4.640 0.186 0.000 0.249 60 D C -0.353 176.017 176.300 0.117 0.000 1.008 60 D CA -0.347 53.732 54.000 0.130 0.000 0.939 60 D CB 1.322 42.174 40.800 0.086 0.000 1.170 60 D HN 0.584 nan 8.370 nan 0.000 0.468 61 Q N -0.180 119.669 119.800 0.082 0.000 2.468 61 Q HA -0.168 4.284 4.340 0.186 0.000 0.289 61 Q C -0.406 175.630 176.000 0.061 0.000 1.299 61 Q CA 0.387 56.228 55.803 0.063 0.000 0.838 61 Q CB -0.956 27.816 28.738 0.056 0.000 1.195 61 Q HN 0.386 nan 8.270 nan 0.000 0.456 62 I N 1.211 121.819 120.570 0.064 0.000 2.395 62 I HA 0.251 4.533 4.170 0.186 0.000 0.289 62 I C 1.043 177.176 176.117 0.027 0.000 1.023 62 I CA -0.465 60.860 61.300 0.041 0.000 1.350 62 I CB 0.808 38.830 38.000 0.036 0.000 1.409 62 I HN 0.156 nan 8.210 nan 0.000 0.507 63 I N 7.199 127.778 120.570 0.016 0.000 2.416 63 I HA 0.312 4.594 4.170 0.186 0.000 0.288 63 I C 0.086 176.209 176.117 0.009 0.000 1.051 63 I CA 0.030 61.338 61.300 0.014 0.000 1.375 63 I CB 0.914 38.919 38.000 0.010 0.000 1.407 63 I HN 0.439 nan 8.210 nan 0.000 0.516 64 I N 6.039 126.619 120.570 0.016 0.000 2.610 64 I HA 0.291 4.573 4.170 0.186 0.000 0.289 64 I C -0.886 175.247 176.117 0.026 0.000 1.163 64 I CA -0.404 60.906 61.300 0.016 0.000 1.044 64 I CB 1.980 39.990 38.000 0.017 0.000 1.251 64 I HN 0.614 nan 8.210 nan 0.000 0.424 65 E N 7.612 127.827 120.200 0.024 0.000 2.174 65 E HA 0.507 4.969 4.350 0.186 0.000 0.282 65 E C -1.314 175.314 176.600 0.047 0.000 0.992 65 E CA -0.573 55.850 56.400 0.038 0.000 0.803 65 E CB 1.227 30.943 29.700 0.027 0.000 1.090 65 E HN 0.548 nan 8.360 nan 0.000 0.396 66 I N 4.216 124.830 120.570 0.073 0.000 2.390 66 I HA 0.315 4.596 4.170 0.186 0.000 0.283 66 I C 0.241 176.416 176.117 0.097 0.000 1.016 66 I CA -0.535 60.803 61.300 0.064 0.000 1.151 66 I CB 1.539 39.566 38.000 0.045 0.000 1.293 66 I HN 0.806 nan 8.210 nan 0.000 0.458 67 A N 4.797 127.665 122.820 0.079 0.000 2.745 67 A HA -0.112 4.319 4.320 0.186 0.000 0.296 67 A C 1.454 179.156 177.584 0.196 0.000 1.500 67 A CA 0.998 53.096 52.037 0.101 0.000 0.766 67 A CB -1.816 17.223 19.000 0.065 0.000 1.030 67 A HN 1.789 nan 8.150 nan 0.000 0.489 68 G N -2.645 106.239 108.800 0.140 0.000 2.176 68 G HA2 -0.198 3.874 3.960 0.186 0.000 0.253 68 G HA3 -0.198 3.874 3.960 0.186 0.000 0.253 68 G C -0.131 174.781 174.900 0.020 0.000 0.979 68 G CA 0.926 46.075 45.100 0.082 0.000 0.641 68 G HN 1.735 nan 8.290 nan 0.000 0.530 69 H N -0.177 118.898 119.070 0.008 0.000 2.466 69 H HA 0.642 5.310 4.556 0.187 0.000 0.338 69 H C 0.242 175.575 175.328 0.008 0.000 1.091 69 H CA -0.538 55.515 56.048 0.009 0.000 1.207 69 H CB 1.639 31.407 29.762 0.010 0.000 1.466 69 H HN 0.205 nan 8.280 nan 0.000 0.493 70 K N 2.024 122.471 120.400 0.079 0.000 2.322 70 K HA 0.635 5.067 4.320 0.186 0.000 0.283 70 K C -1.028 175.609 176.600 0.062 0.000 1.042 70 K CA -0.339 55.979 56.287 0.051 0.000 0.958 70 K CB 0.426 32.938 32.500 0.020 0.000 0.984 70 K HN 0.713 nan 8.250 nan 0.000 0.473 71 A N 4.846 127.696 122.820 0.050 0.000 2.475 71 A HA 0.761 5.192 4.320 0.186 0.000 0.301 71 A C -1.227 176.378 177.584 0.034 0.000 1.059 71 A CA -0.856 51.207 52.037 0.043 0.000 0.710 71 A CB 0.910 19.936 19.000 0.044 0.000 1.288 71 A HN 0.672 nan 8.150 nan 0.000 0.408 72 I N 1.516 122.106 120.570 0.033 0.000 2.468 72 I HA 0.654 4.936 4.170 0.186 0.000 0.285 72 I C 0.428 176.566 176.117 0.036 0.000 1.039 72 I CA -0.155 61.165 61.300 0.032 0.000 1.074 72 I CB 2.030 40.047 38.000 0.029 0.000 1.228 72 I HN 0.980 nan 8.210 nan 0.000 0.436 73 G N 3.275 112.100 108.800 0.042 0.000 2.427 73 G HA2 0.303 4.374 3.960 0.186 0.000 0.306 73 G HA3 0.303 4.374 3.960 0.186 0.000 0.306 73 G C -1.281 173.656 174.900 0.062 0.000 1.280 73 G CA -0.467 44.661 45.100 0.047 0.000 0.837 73 G HN 0.274 nan 8.290 nan 0.000 0.482 74 T N 0.641 115.233 114.554 0.064 0.000 2.794 74 T HA 0.502 4.964 4.350 0.186 0.000 0.296 74 T C -0.125 174.626 174.700 0.085 0.000 0.949 74 T CA 0.045 62.195 62.100 0.083 0.000 1.101 74 T CB 1.114 70.024 68.868 0.071 0.000 0.905 74 T HN 0.512 nan 8.240 nan 0.000 0.516 75 V N 5.543 125.527 119.914 0.117 0.000 2.495 75 V HA 0.441 4.673 4.120 0.186 0.000 0.298 75 V C -0.085 176.101 176.094 0.153 0.000 1.031 75 V CA -0.915 61.449 62.300 0.106 0.000 0.871 75 V CB 1.632 33.500 31.823 0.076 0.000 0.988 75 V HN 0.723 nan 8.190 nan 0.000 0.432 76 L N 5.037 126.325 121.223 0.109 0.000 2.295 76 L HA 0.654 5.106 4.340 0.186 0.000 0.285 76 L C -0.637 176.288 176.870 0.092 0.000 1.035 76 L CA -0.732 54.173 54.840 0.108 0.000 0.806 76 L CB 1.771 43.873 42.059 0.070 0.000 1.214 76 L HN 0.334 nan 8.230 nan 0.000 0.426 77 V N 2.212 122.188 119.914 0.103 0.000 2.448 77 V HA 0.920 5.152 4.120 0.186 0.000 0.295 77 V C 0.364 176.457 176.094 -0.001 0.000 1.025 77 V CA -0.234 62.097 62.300 0.052 0.000 0.859 77 V CB 1.345 33.219 31.823 0.085 0.000 0.988 77 V HN 1.012 nan 8.190 nan 0.000 0.431 78 G N 5.049 113.842 108.800 -0.010 0.000 2.428 78 G HA2 0.472 4.544 3.960 0.186 0.000 0.304 78 G HA3 0.472 4.544 3.960 0.186 0.000 0.304 78 G C -3.125 171.768 174.900 -0.012 0.000 1.303 78 G CA -0.574 44.514 45.100 -0.020 0.000 0.825 78 G HN 0.387 nan 8.290 nan 0.000 0.484 79 P HA 0.174 nan 4.420 nan 0.000 0.225 79 P C 0.256 177.563 177.300 0.011 0.000 1.768 79 P CA 0.259 63.358 63.100 -0.001 0.000 0.943 79 P CB -0.210 31.491 31.700 0.002 0.000 1.936 80 T N 1.708 116.270 114.554 0.013 0.000 2.884 80 T HA 0.234 4.696 4.350 0.186 0.000 0.298 80 T C -1.222 173.503 174.700 0.042 0.000 0.998 80 T CA -1.510 60.609 62.100 0.032 0.000 1.124 80 T CB 0.410 69.303 68.868 0.041 0.000 0.931 80 T HN 0.022 nan 8.240 nan 0.000 0.531 81 P HA 0.162 nan 4.420 nan 0.000 0.225 81 P C -0.453 176.954 177.300 0.179 0.000 1.148 81 P CA 0.736 63.896 63.100 0.100 0.000 0.779 81 P CB 0.058 31.820 31.700 0.102 0.000 0.780 82 F N -0.967 118.975 119.950 -0.013 0.000 2.635 82 F HA 0.288 4.923 4.527 0.181 0.000 0.314 82 F C -0.845 174.948 175.800 -0.012 0.000 1.119 82 F CA -1.210 56.783 58.000 -0.012 0.000 1.000 82 F CB 1.221 40.212 39.000 -0.014 0.000 1.278 82 F HN -0.432 nan 8.300 nan 0.000 0.446 83 N N 3.702 122.377 118.700 -0.042 0.000 2.452 83 N HA 0.350 5.201 4.740 0.186 0.000 0.266 83 N C -0.939 174.683 175.510 0.186 0.000 1.209 83 N CA 0.174 53.244 53.050 0.032 0.000 0.929 83 N CB 1.225 39.671 38.487 -0.069 0.000 1.063 83 N HN 0.408 nan 8.380 nan 0.000 0.472 84 V N 0.273 120.267 119.914 0.134 0.000 2.656 84 V HA 0.555 4.787 4.120 0.186 0.000 0.307 84 V C -0.338 175.796 176.094 0.066 0.000 1.051 84 V CA -1.049 61.323 62.300 0.120 0.000 0.893 84 V CB 2.062 33.942 31.823 0.094 0.000 0.999 84 V HN 0.231 nan 8.190 nan 0.000 0.426 85 I N 4.384 124.986 120.570 0.053 0.000 2.304 85 I HA 0.641 4.923 4.170 0.186 0.000 0.291 85 I C 1.042 177.173 176.117 0.023 0.000 1.018 85 I CA 0.301 61.621 61.300 0.034 0.000 1.260 85 I CB 0.668 38.685 38.000 0.028 0.000 1.390 85 I HN 0.977 nan 8.210 nan 0.000 0.475 86 G N 5.711 114.524 108.800 0.021 0.000 2.557 86 G HA2 0.381 4.452 3.960 0.186 0.000 0.302 86 G HA3 0.381 4.452 3.960 0.186 0.000 0.302 86 G C 0.864 175.770 174.900 0.011 0.000 1.311 86 G CA -0.539 44.569 45.100 0.014 0.000 1.030 86 G HN 0.577 nan 8.290 nan 0.000 0.509 87 R N 0.107 120.611 120.500 0.007 0.000 2.152 87 R HA -0.131 4.320 4.340 0.186 0.000 0.232 87 R C 2.378 178.685 176.300 0.011 0.000 1.117 87 R CA 1.416 57.520 56.100 0.007 0.000 0.981 87 R CB -0.148 30.155 30.300 0.005 0.000 0.870 87 R HN 0.704 nan 8.270 nan 0.000 0.451 88 N N 1.160 119.869 118.700 0.016 0.000 2.223 88 N HA -0.188 4.664 4.740 0.186 0.000 0.185 88 N C 1.516 177.039 175.510 0.022 0.000 1.016 88 N CA 1.431 54.494 53.050 0.021 0.000 0.863 88 N CB -0.208 38.295 38.487 0.027 0.000 0.983 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.635 120.600 121.223 0.021 0.000 2.470 89 L HA 0.255 4.707 4.340 0.186 0.000 0.219 89 L C 2.538 179.417 176.870 0.015 0.000 1.071 89 L CA 0.066 54.919 54.840 0.023 0.000 0.850 89 L CB -0.164 41.911 42.059 0.026 0.000 1.040 89 L HN -0.018 nan 8.230 nan 0.000 0.475 90 M N 0.192 119.796 119.600 0.007 0.000 2.213 90 M HA -0.151 4.441 4.480 0.186 0.000 0.263 90 M C 2.406 178.703 176.300 -0.004 0.000 1.062 90 M CA 2.190 57.487 55.300 -0.005 0.000 1.105 90 M CB -0.569 32.026 32.600 -0.009 0.000 1.385 90 M HN 0.411 nan 8.290 nan 0.000 0.417 91 T N -1.736 112.821 114.554 0.004 0.000 2.788 91 T HA -0.173 4.289 4.350 0.186 0.000 0.268 91 T C 1.662 176.369 174.700 0.013 0.000 1.044 91 T CA 1.102 63.206 62.100 0.007 0.000 1.139 91 T CB -0.432 68.441 68.868 0.009 0.000 0.867 91 T HN 0.466 nan 8.240 nan 0.000 0.454 92 Q N 0.990 120.801 119.800 0.019 0.000 2.124 92 Q HA 0.029 4.481 4.340 0.186 0.000 0.202 92 Q C 2.402 178.426 176.000 0.041 0.000 0.977 92 Q CA 1.554 57.374 55.803 0.029 0.000 0.850 92 Q CB -0.472 28.285 28.738 0.033 0.000 0.901 92 Q HN 0.859 nan 8.270 nan 0.000 0.429 93 I N -4.006 116.582 120.570 0.031 0.000 3.684 93 I HA 0.325 4.607 4.170 0.186 0.000 0.304 93 I C 0.836 176.954 176.117 0.003 0.000 1.278 93 I CA 0.585 61.909 61.300 0.040 0.000 1.272 93 I CB -0.015 37.973 38.000 -0.019 0.000 1.029 93 I HN 0.159 nan 8.210 nan 0.000 0.458 94 G N 1.704 110.506 108.800 0.002 0.000 2.149 94 G HA2 -0.185 3.887 3.960 0.186 0.000 0.235 94 G HA3 -0.185 3.887 3.960 0.186 0.000 0.235 94 G C 0.301 175.186 174.900 -0.025 0.000 1.018 94 G CA -0.030 45.070 45.100 -0.001 0.000 0.728 94 G HN 0.931 nan 8.290 nan 0.000 0.508 95 A N 0.274 123.072 122.820 -0.037 0.000 2.409 95 A HA 0.813 5.245 4.320 0.186 0.000 0.262 95 A C 0.802 178.374 177.584 -0.020 0.000 1.113 95 A CA 1.091 53.103 52.037 -0.041 0.000 0.790 95 A CB 0.484 19.456 19.000 -0.046 0.000 1.046 95 A HN 1.877 nan 8.150 nan 0.000 0.496 96 T N 0.222 114.766 114.554 -0.016 0.000 2.906 96 T HA 0.638 5.100 4.350 0.186 0.000 0.295 96 T C -0.557 174.147 174.700 0.007 0.000 1.075 96 T CA -0.746 61.351 62.100 -0.006 0.000 1.005 96 T CB 1.039 69.900 68.868 -0.012 0.000 1.136 96 T HN 0.479 nan 8.240 nan 0.000 0.498 97 L N 2.288 123.528 121.223 0.028 0.000 2.275 97 L HA 0.519 4.971 4.340 0.186 0.000 0.288 97 L C -0.348 176.578 176.870 0.094 0.000 1.046 97 L CA -0.732 54.153 54.840 0.075 0.000 0.805 97 L CB 0.822 42.948 42.059 0.112 0.000 1.193 97 L HN 0.736 nan 8.230 nan 0.000 0.426 98 N N 5.039 123.812 118.700 0.121 0.000 2.249 98 N HA 0.634 5.486 4.740 0.186 0.000 0.296 98 N C -1.269 174.365 175.510 0.207 0.000 1.051 98 N CA -0.283 52.796 53.050 0.048 0.000 0.815 98 N CB 2.652 41.139 38.487 -0.001 0.000 1.487 98 N HN 0.351 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.935 119.950 -0.025 0.000 2.286 99 F HA 0.000 4.639 4.527 0.186 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574