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 3ggv_1_B 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 0.000 177.316 177.300 0.027 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.732 31.700 0.054 0.000 0.726 2 Q N 1.615 121.432 119.800 0.029 0.000 2.305 2 Q HA 0.715 5.054 4.340 -0.000 0.000 0.271 2 Q C -1.632 174.387 176.000 0.033 0.000 1.046 2 Q CA -0.805 55.014 55.803 0.027 0.000 0.798 2 Q CB 2.001 30.758 28.738 0.032 0.000 1.286 2 Q HN 0.479 nan 8.270 nan 0.000 0.435 3 I N 3.413 123.999 120.570 0.026 0.000 2.418 3 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 3 I C 0.585 176.719 176.117 0.028 0.000 1.008 3 I CA -0.853 60.465 61.300 0.030 0.000 1.104 3 I CB 1.901 39.910 38.000 0.015 0.000 1.264 3 I HN 0.812 nan 8.210 nan 0.000 0.438 4 T N 3.650 118.242 114.554 0.063 0.000 2.698 4 T HA 0.422 4.772 4.350 -0.000 0.000 0.295 4 T C 0.375 175.050 174.700 -0.042 0.000 1.007 4 T CA -0.256 61.871 62.100 0.046 0.000 0.980 4 T CB 0.916 69.934 68.868 0.251 0.000 1.036 4 T HN 0.535 nan 8.240 nan 0.000 0.526 5 L N -0.373 120.707 121.223 -0.239 0.000 3.289 5 L HA 0.350 4.690 4.340 -0.000 0.000 0.291 5 L C 0.890 177.593 176.870 -0.279 0.000 1.279 5 L CA -0.579 54.116 54.840 -0.242 0.000 1.025 5 L CB -0.041 41.852 42.059 -0.277 0.000 1.413 5 L HN 0.749 nan 8.230 nan 0.000 0.593 6 W N 0.494 121.789 121.300 -0.008 0.000 2.436 6 W HA 0.010 4.671 4.660 0.001 0.000 0.284 6 W C 1.415 177.929 176.519 -0.009 0.000 1.225 6 W CA 0.244 57.584 57.345 -0.009 0.000 1.271 6 W CB 0.028 29.485 29.460 -0.006 0.000 1.114 6 W HN 0.210 nan 8.180 nan 0.000 0.559 7 Q N -0.174 119.737 119.800 0.185 0.000 2.293 7 Q HA 0.389 4.729 4.340 -0.000 0.000 0.216 7 Q C 0.051 176.075 176.000 0.039 0.000 1.003 7 Q CA -1.000 54.861 55.803 0.096 0.000 0.995 7 Q CB 0.729 29.517 28.738 0.084 0.000 1.172 7 Q HN -0.167 nan 8.270 nan 0.000 0.518 8 R N 2.036 122.550 120.500 0.023 0.000 2.389 8 R HA 0.173 4.513 4.340 -0.000 0.000 0.295 8 R C -2.055 174.248 176.300 0.004 0.000 1.075 8 R CA -1.528 54.574 56.100 0.003 0.000 1.005 8 R CB -0.001 30.299 30.300 0.000 0.000 0.987 8 R HN 0.349 nan 8.270 nan 0.000 0.452 9 P HA 0.016 nan 4.420 nan 0.000 0.238 9 P C -0.647 176.652 177.300 -0.002 0.000 1.729 9 P CA 0.230 63.328 63.100 -0.004 0.000 1.055 9 P CB -0.033 31.658 31.700 -0.016 0.000 1.980 10 L N 1.992 123.218 121.223 0.004 0.000 2.295 10 L HA 0.276 4.615 4.340 -0.000 0.000 0.288 10 L C 0.684 177.558 176.870 0.007 0.000 1.079 10 L CA -0.431 54.411 54.840 0.003 0.000 0.830 10 L CB 1.158 43.219 42.059 0.005 0.000 1.200 10 L HN 0.022 nan 8.230 nan 0.000 0.438 11 V N 2.643 122.560 119.914 0.005 0.000 2.732 11 V HA 0.531 4.650 4.120 -0.000 0.000 0.310 11 V C 0.368 176.467 176.094 0.009 0.000 1.053 11 V CA -0.406 61.899 62.300 0.009 0.000 0.957 11 V CB 2.604 34.431 31.823 0.007 0.000 1.018 11 V HN 0.842 nan 8.190 nan 0.000 0.452 12 T N 3.992 118.554 114.554 0.013 0.000 2.909 12 T HA 0.732 5.082 4.350 -0.000 0.000 0.286 12 T C -0.440 174.268 174.700 0.013 0.000 1.002 12 T CA -0.422 61.684 62.100 0.010 0.000 1.074 12 T CB 1.178 70.052 68.868 0.009 0.000 0.984 12 T HN 0.811 nan 8.240 nan 0.000 0.495 13 I N -1.455 119.119 120.570 0.007 0.000 3.042 13 I HA 0.789 4.959 4.170 -0.000 0.000 0.310 13 I C -1.401 174.718 176.117 0.002 0.000 1.117 13 I CA -1.588 59.717 61.300 0.008 0.000 1.003 13 I CB 2.429 40.431 38.000 0.003 0.000 1.228 13 I HN 0.550 nan 8.210 nan 0.000 0.443 14 K N 4.510 124.912 120.400 0.002 0.000 2.545 14 K HA 0.701 5.020 4.320 -0.000 0.000 0.252 14 K C -1.436 175.159 176.600 -0.008 0.000 0.948 14 K CA -0.342 55.943 56.287 -0.004 0.000 0.827 14 K CB 2.282 34.781 32.500 -0.001 0.000 1.128 14 K HN 0.567 nan 8.250 nan 0.000 0.429 15 I N -0.809 119.750 120.570 -0.019 0.000 2.730 15 I HA 0.484 4.654 4.170 -0.000 0.000 0.298 15 I C 0.880 176.976 176.117 -0.034 0.000 1.089 15 I CA -1.160 60.123 61.300 -0.028 0.000 1.041 15 I CB 2.090 40.064 38.000 -0.044 0.000 1.235 15 I HN 0.703 nan 8.210 nan 0.000 0.423 16 G N 3.153 111.931 108.800 -0.036 0.000 2.379 16 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.297 16 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.297 16 G C 1.045 175.930 174.900 -0.024 0.000 1.004 16 G CA 0.797 45.876 45.100 -0.035 0.000 0.921 16 G HN 1.963 nan 8.290 nan 0.000 0.511 17 G N -1.949 106.840 108.800 -0.017 0.000 2.212 17 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 17 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 17 G C 0.242 175.134 174.900 -0.014 0.000 1.002 17 G CA 1.297 46.390 45.100 -0.012 0.000 0.729 17 G HN 1.146 nan 8.290 nan 0.000 0.517 18 Q N -1.052 118.737 119.800 -0.018 0.000 2.309 18 Q HA 0.669 5.009 4.340 -0.000 0.000 0.264 18 Q C 0.152 176.142 176.000 -0.016 0.000 1.008 18 Q CA -0.862 54.930 55.803 -0.018 0.000 0.853 18 Q CB 2.071 30.794 28.738 -0.026 0.000 1.314 18 Q HN 0.259 nan 8.270 nan 0.000 0.448 19 L N 3.022 124.238 121.223 -0.012 0.000 2.278 19 L HA 0.350 4.690 4.340 -0.000 0.000 0.287 19 L C -0.248 176.615 176.870 -0.011 0.000 1.072 19 L CA 0.155 54.989 54.840 -0.009 0.000 0.819 19 L CB 0.295 42.351 42.059 -0.006 0.000 1.176 19 L HN 0.469 nan 8.230 nan 0.000 0.435 20 K N 3.373 123.767 120.400 -0.011 0.000 2.400 20 K HA 0.475 4.794 4.320 -0.000 0.000 0.246 20 K C -1.132 175.464 176.600 -0.008 0.000 0.995 20 K CA -0.857 55.422 56.287 -0.013 0.000 0.840 20 K CB 2.873 35.362 32.500 -0.019 0.000 1.293 20 K HN 0.429 nan 8.250 nan 0.000 0.445 21 E N 0.439 120.634 120.200 -0.008 0.000 2.195 21 E HA 0.620 4.970 4.350 -0.000 0.000 0.271 21 E C -1.681 174.915 176.600 -0.007 0.000 0.923 21 E CA -0.671 55.727 56.400 -0.005 0.000 0.790 21 E CB 1.789 31.486 29.700 -0.004 0.000 1.155 21 E HN 0.660 nan 8.360 nan 0.000 0.402 22 A N 3.156 125.973 122.820 -0.005 0.000 2.594 22 A HA 0.557 4.876 4.320 -0.000 0.000 0.291 22 A C -1.937 175.643 177.584 -0.007 0.000 1.105 22 A CA -0.740 51.293 52.037 -0.007 0.000 0.694 22 A CB 1.326 20.321 19.000 -0.008 0.000 1.291 22 A HN 0.507 nan 8.150 nan 0.000 0.410 23 L N 0.616 121.833 121.223 -0.010 0.000 2.289 23 L HA 0.599 4.939 4.340 -0.000 0.000 0.285 23 L C -1.002 175.860 176.870 -0.014 0.000 1.049 23 L CA -0.631 54.202 54.840 -0.012 0.000 0.804 23 L CB 1.058 43.108 42.059 -0.015 0.000 1.195 23 L HN 0.540 nan 8.230 nan 0.000 0.428 24 L N 4.965 126.178 121.223 -0.016 0.000 2.328 24 L HA 0.298 4.637 4.340 -0.000 0.000 0.280 24 L C -0.543 176.313 176.870 -0.022 0.000 1.111 24 L CA 0.115 54.944 54.840 -0.019 0.000 0.909 24 L CB -0.055 41.992 42.059 -0.020 0.000 1.277 24 L HN 0.514 nan 8.230 nan 0.000 0.433 25 D N 0.606 120.994 120.400 -0.021 0.000 2.454 25 D HA 0.159 4.798 4.640 -0.000 0.000 0.225 25 D C 1.290 177.577 176.300 -0.021 0.000 1.081 25 D CA -0.140 53.846 54.000 -0.023 0.000 0.864 25 D CB 1.200 41.987 40.800 -0.022 0.000 1.040 25 D HN 0.533 nan 8.370 nan 0.000 0.517 26 T N -0.069 114.472 114.554 -0.023 0.000 3.072 26 T HA 0.051 4.401 4.350 -0.000 0.000 0.266 26 T C 1.587 176.277 174.700 -0.017 0.000 1.127 26 T CA 0.458 62.547 62.100 -0.018 0.000 1.107 26 T CB 0.072 68.931 68.868 -0.016 0.000 0.910 26 T HN 0.310 nan 8.240 nan 0.000 0.513 27 G N 0.496 109.282 108.800 -0.023 0.000 3.233 27 G HA2 0.543 4.503 3.960 -0.000 0.000 0.227 27 G HA3 0.543 4.503 3.960 -0.000 0.000 0.227 27 G C 0.303 175.191 174.900 -0.020 0.000 1.175 27 G CA -0.075 45.012 45.100 -0.023 0.000 0.781 27 G HN 0.773 nan 8.290 nan 0.000 0.542 28 A N 0.191 123.002 122.820 -0.016 0.000 2.258 28 A HA 0.548 4.868 4.320 -0.000 0.000 0.316 28 A C 0.500 178.082 177.584 -0.004 0.000 1.279 28 A CA -0.445 51.585 52.037 -0.011 0.000 0.876 28 A CB 0.947 19.940 19.000 -0.011 0.000 1.170 28 A HN 0.087 nan 8.150 nan 0.000 0.520 29 D N 0.922 121.323 120.400 0.001 0.000 2.097 29 D HA -0.059 4.580 4.640 -0.000 0.000 0.195 29 D C 0.038 176.344 176.300 0.011 0.000 0.989 29 D CA 1.759 55.764 54.000 0.008 0.000 0.827 29 D CB 0.234 41.042 40.800 0.013 0.000 0.966 29 D HN 0.629 nan 8.370 nan 0.000 0.456 30 D N -0.887 119.521 120.400 0.014 0.000 2.299 30 D HA 0.245 4.885 4.640 -0.000 0.000 0.243 30 D C -0.487 175.822 176.300 0.015 0.000 0.982 30 D CA -0.282 53.730 54.000 0.020 0.000 0.924 30 D CB 1.597 42.414 40.800 0.028 0.000 1.238 30 D HN -0.210 nan 8.370 nan 0.000 0.484 31 T N 0.575 115.141 114.554 0.020 0.000 2.743 31 T HA 0.333 4.683 4.350 -0.000 0.000 0.293 31 T C -0.277 174.433 174.700 0.017 0.000 0.945 31 T CA -0.413 61.696 62.100 0.014 0.000 1.030 31 T CB 0.737 69.614 68.868 0.015 0.000 0.912 31 T HN 0.134 nan 8.240 nan 0.000 0.483 32 V N 6.997 126.916 119.914 0.008 0.000 2.407 32 V HA 0.623 4.743 4.120 -0.000 0.000 0.291 32 V C -0.926 175.166 176.094 -0.003 0.000 1.018 32 V CA -0.765 61.540 62.300 0.008 0.000 0.842 32 V CB 0.724 32.553 31.823 0.009 0.000 0.996 32 V HN 0.770 nan 8.190 nan 0.000 0.426 33 L N 5.056 126.274 121.223 -0.008 0.000 2.334 33 L HA 0.618 4.957 4.340 -0.000 0.000 0.272 33 L C 0.571 177.423 176.870 -0.030 0.000 1.020 33 L CA -0.696 54.130 54.840 -0.024 0.000 0.812 33 L CB 1.950 43.984 42.059 -0.040 0.000 1.264 33 L HN 0.634 nan 8.230 nan 0.000 0.439 34 E N 0.480 120.660 120.200 -0.034 0.000 2.416 34 E HA -0.030 4.320 4.350 -0.000 0.000 0.254 34 E C -0.476 176.094 176.600 -0.049 0.000 1.241 34 E CA -0.323 56.056 56.400 -0.035 0.000 0.969 34 E CB 0.450 30.131 29.700 -0.031 0.000 0.999 34 E HN 0.332 nan 8.360 nan 0.000 0.481 35 E N 1.436 121.609 120.200 -0.045 0.000 2.498 35 E HA 0.048 4.398 4.350 -0.000 0.000 0.252 35 E C -0.681 175.880 176.600 -0.065 0.000 1.025 35 E CA 0.726 57.092 56.400 -0.056 0.000 0.938 35 E CB -0.105 29.569 29.700 -0.043 0.000 0.947 35 E HN 0.396 nan 8.360 nan 0.000 0.478 36 M N 0.903 120.449 119.600 -0.090 0.000 2.949 36 M HA 0.510 4.990 4.480 -0.000 0.000 0.270 36 M C -1.258 174.959 176.300 -0.139 0.000 1.221 36 M CA -0.936 54.303 55.300 -0.101 0.000 0.818 36 M CB 1.590 34.126 32.600 -0.107 0.000 1.635 36 M HN 0.204 nan 8.290 nan 0.000 0.492 37 S N 0.938 116.558 115.700 -0.133 0.000 2.537 37 S HA 0.921 5.391 4.470 -0.000 0.000 0.301 37 S C -0.895 173.576 174.600 -0.215 0.000 1.092 37 S CA -0.814 57.296 58.200 -0.150 0.000 1.048 37 S CB 1.727 64.886 63.200 -0.067 0.000 1.053 37 S HN 0.704 nan 8.310 nan 0.000 0.501 38 L N 2.023 123.061 121.223 -0.310 0.000 2.409 38 L HA 0.587 4.927 4.340 -0.000 0.000 0.262 38 L C -2.230 174.611 176.870 -0.048 0.000 0.992 38 L CA -2.213 52.422 54.840 -0.341 0.000 0.817 38 L CB 2.421 43.983 42.059 -0.830 0.000 1.350 38 L HN 0.537 nan 8.230 nan 0.000 0.411 39 P HA 0.285 nan 4.420 nan 0.000 0.274 39 P C 0.091 177.536 177.300 0.241 0.000 1.260 39 P CA 0.258 63.432 63.100 0.124 0.000 0.793 39 P CB 0.527 32.268 31.700 0.068 0.000 1.048 40 G N 0.014 108.940 108.800 0.210 0.000 2.828 40 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.463 40 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.463 40 G C -0.392 174.673 174.900 0.275 0.000 1.394 40 G CA -0.054 45.175 45.100 0.215 0.000 0.862 40 G HN 0.990 nan 8.290 nan 0.000 0.540 41 R N -0.795 119.799 120.500 0.156 0.000 2.810 41 R HA 0.903 5.243 4.340 -0.000 0.000 0.245 41 R C -0.029 176.266 176.300 -0.008 0.000 1.168 41 R CA -0.569 55.560 56.100 0.048 0.000 1.096 41 R CB 1.422 31.659 30.300 -0.105 0.000 1.259 41 R HN 1.450 nan 8.270 nan 0.000 0.518 42 W N -1.187 119.957 121.300 -0.261 0.000 3.479 42 W HA 0.438 5.085 4.660 -0.022 0.000 0.304 42 W C -1.867 174.516 176.519 -0.227 0.000 1.243 42 W CA -1.101 56.007 57.345 -0.395 0.000 1.202 42 W CB 0.671 29.634 29.460 -0.828 0.000 1.346 42 W HN 0.479 nan 8.180 nan 0.000 0.539 43 K N 2.832 123.274 120.400 0.071 0.000 2.130 43 K HA 0.516 4.836 4.320 -0.000 0.000 0.268 43 K C -2.345 174.400 176.600 0.241 0.000 0.983 43 K CA -1.532 54.797 56.287 0.070 0.000 0.893 43 K CB 1.286 33.795 32.500 0.015 0.000 1.066 43 K HN -0.030 nan 8.250 nan 0.000 0.450 44 P HA 0.172 nan 4.420 nan 0.000 0.274 44 P C -1.284 176.082 177.300 0.110 0.000 1.246 44 P CA -0.599 62.633 63.100 0.220 0.000 0.795 44 P CB 0.647 32.480 31.700 0.222 0.000 1.006 45 K N 0.444 120.896 120.400 0.086 0.000 2.675 45 K HA 0.365 4.685 4.320 -0.000 0.000 0.280 45 K C -1.544 175.096 176.600 0.066 0.000 0.993 45 K CA -0.668 55.657 56.287 0.063 0.000 0.863 45 K CB 0.827 33.364 32.500 0.061 0.000 1.438 45 K HN 0.178 nan 8.250 nan 0.000 0.389 46 M N 4.676 124.313 119.600 0.063 0.000 2.188 46 M HA 0.370 4.850 4.480 -0.000 0.000 0.357 46 M C -0.003 176.394 176.300 0.162 0.000 1.204 46 M CA -0.637 54.725 55.300 0.102 0.000 1.095 46 M CB 0.234 32.858 32.600 0.038 0.000 1.604 46 M HN 0.569 nan 8.290 nan 0.000 0.464 47 I N -0.848 119.839 120.570 0.194 0.000 2.525 47 I HA 0.733 4.902 4.170 -0.000 0.000 0.301 47 I C 1.002 177.242 176.117 0.205 0.000 0.992 47 I CA -0.787 60.617 61.300 0.174 0.000 1.162 47 I CB 1.440 39.489 38.000 0.082 0.000 1.332 47 I HN 0.691 nan 8.210 nan 0.000 0.458 48 G N 3.824 112.687 108.800 0.106 0.000 2.800 48 G HA2 0.361 4.321 3.960 -0.000 0.000 0.190 48 G HA3 0.361 4.321 3.960 -0.000 0.000 0.190 48 G C 0.681 175.304 174.900 -0.462 0.000 1.468 48 G CA 0.497 45.486 45.100 -0.184 0.000 0.840 48 G HN 1.623 nan 8.290 nan 0.000 0.588 49 G N -1.835 106.801 108.800 -0.273 0.000 2.712 49 G HA2 0.039 3.998 3.960 -0.000 0.000 0.686 49 G HA3 0.039 3.998 3.960 -0.000 0.000 0.686 49 G C 0.538 175.283 174.900 -0.258 0.000 1.321 49 G CA 0.007 44.968 45.100 -0.231 0.000 0.813 49 G HN 1.015 nan 8.290 nan 0.000 0.599 50 I N 1.395 121.866 120.570 -0.164 0.000 2.053 50 I HA 0.109 4.279 4.170 -0.000 0.000 0.236 50 I C 2.025 178.050 176.117 -0.153 0.000 1.038 50 I CA 3.011 64.232 61.300 -0.131 0.000 1.304 50 I CB -0.605 37.343 38.000 -0.086 0.000 1.023 50 I HN 1.439 nan 8.210 nan 0.000 0.395 51 G N -0.520 108.194 108.800 -0.143 0.000 2.744 51 G HA2 0.572 4.532 3.960 -0.000 0.000 0.309 51 G HA3 0.572 4.532 3.960 -0.000 0.000 0.309 51 G C -0.147 174.674 174.900 -0.133 0.000 1.328 51 G CA 0.025 45.053 45.100 -0.120 0.000 1.034 51 G HN 0.922 nan 8.290 nan 0.000 0.518 52 G N 0.766 109.452 108.800 -0.190 0.000 2.685 52 G HA2 0.166 4.125 3.960 -0.000 0.000 0.387 52 G HA3 0.166 4.125 3.960 -0.000 0.000 0.387 52 G C -0.825 173.866 174.900 -0.348 0.000 1.324 52 G CA -0.749 44.299 45.100 -0.086 0.000 0.878 52 G HN 0.844 nan 8.290 nan 0.000 0.527 53 F N -0.382 119.569 119.950 0.002 0.000 2.620 53 F HA 0.836 5.372 4.527 0.014 0.000 0.320 53 F C 0.818 176.620 175.800 0.003 0.000 1.069 53 F CA -0.359 57.643 58.000 0.003 0.000 0.953 53 F CB 2.064 41.067 39.000 0.005 0.000 1.322 53 F HN 0.749 nan 8.300 nan 0.000 0.479 54 I N -1.148 119.535 120.570 0.189 0.000 2.865 54 I HA 0.678 4.848 4.170 -0.000 0.000 0.302 54 I C -1.595 174.582 176.117 0.100 0.000 1.140 54 I CA -1.431 59.935 61.300 0.109 0.000 1.021 54 I CB 2.304 40.337 38.000 0.054 0.000 1.233 54 I HN 0.357 nan 8.210 nan 0.000 0.427 55 K N 4.463 124.903 120.400 0.067 0.000 2.316 55 K HA 0.467 4.787 4.320 -0.000 0.000 0.289 55 K C -0.423 176.198 176.600 0.036 0.000 1.070 55 K CA -0.453 55.866 56.287 0.053 0.000 0.928 55 K CB 0.966 33.492 32.500 0.043 0.000 1.039 55 K HN 0.548 nan 8.250 nan 0.000 0.480 56 V N 0.214 120.155 119.914 0.044 0.000 2.547 56 V HA 0.501 4.621 4.120 -0.000 0.000 0.299 56 V C -0.025 176.081 176.094 0.021 0.000 1.040 56 V CA -1.173 61.145 62.300 0.030 0.000 0.913 56 V CB 1.510 33.361 31.823 0.046 0.000 0.992 56 V HN 0.626 nan 8.190 nan 0.000 0.449 57 R N 2.644 123.127 120.500 -0.029 0.000 2.234 57 R HA 0.336 4.676 4.340 -0.000 0.000 0.324 57 R C -0.101 176.202 176.300 0.006 0.000 1.054 57 R CA -0.154 55.881 56.100 -0.109 0.000 0.912 57 R CB 0.976 31.041 30.300 -0.391 0.000 1.030 57 R HN 0.908 nan 8.270 nan 0.000 0.455 58 Q N 3.822 123.622 119.800 0.000 0.000 2.390 58 Q HA 0.147 4.487 4.340 -0.000 0.000 0.249 58 Q C -1.453 174.510 176.000 -0.061 0.000 0.996 58 Q CA -0.488 55.339 55.803 0.039 0.000 0.899 58 Q CB 0.615 29.388 28.738 0.059 0.000 1.216 58 Q HN 0.516 nan 8.270 nan 0.000 0.465 59 Y N 2.853 123.206 120.300 0.089 0.000 2.385 59 Y HA 0.242 4.796 4.550 0.006 0.000 0.341 59 Y C -0.112 175.829 175.900 0.068 0.000 0.965 59 Y CA -0.839 57.318 58.100 0.096 0.000 1.180 59 Y CB 0.929 39.423 38.460 0.058 0.000 1.139 59 Y HN 0.597 nan 8.280 nan 0.000 0.502 60 D N 2.744 123.242 120.400 0.164 0.000 2.344 60 D HA 0.076 4.715 4.640 -0.000 0.000 0.244 60 D C 0.276 176.646 176.300 0.116 0.000 1.134 60 D CA 0.180 54.248 54.000 0.113 0.000 0.930 60 D CB 0.609 41.452 40.800 0.071 0.000 1.175 60 D HN 0.447 nan 8.370 nan 0.000 0.437 61 Q N -0.391 119.458 119.800 0.082 0.000 2.475 61 Q HA -0.186 4.154 4.340 -0.000 0.000 0.280 61 Q C -0.548 175.493 176.000 0.069 0.000 1.234 61 Q CA 0.535 56.379 55.803 0.067 0.000 0.873 61 Q CB -1.205 27.568 28.738 0.058 0.000 1.256 61 Q HN 0.349 nan 8.270 nan 0.000 0.475 62 I N 1.147 121.761 120.570 0.073 0.000 2.441 62 I HA 0.113 4.283 4.170 -0.000 0.000 0.287 62 I C 0.701 176.837 176.117 0.032 0.000 1.049 62 I CA -1.155 60.175 61.300 0.050 0.000 1.381 62 I CB 0.488 38.510 38.000 0.037 0.000 1.409 62 I HN 0.111 nan 8.210 nan 0.000 0.523 63 L N 8.515 129.751 121.223 0.022 0.000 2.313 63 L HA 0.460 4.799 4.340 -0.000 0.000 0.282 63 L C -0.421 176.454 176.870 0.009 0.000 1.092 63 L CA 0.191 55.041 54.840 0.017 0.000 0.831 63 L CB 0.184 42.252 42.059 0.015 0.000 1.159 63 L HN 0.498 nan 8.230 nan 0.000 0.442 64 I N 4.043 124.621 120.570 0.014 0.000 2.730 64 I HA 0.370 4.540 4.170 -0.000 0.000 0.298 64 I C -0.869 175.260 176.117 0.020 0.000 1.089 64 I CA -0.575 60.731 61.300 0.010 0.000 1.041 64 I CB 2.300 40.304 38.000 0.007 0.000 1.235 64 I HN 0.697 nan 8.210 nan 0.000 0.423 65 E N 7.326 127.538 120.200 0.019 0.000 2.141 65 E HA 0.420 4.770 4.350 -0.000 0.000 0.259 65 E C -1.422 175.202 176.600 0.040 0.000 0.883 65 E CA -0.608 55.812 56.400 0.033 0.000 0.744 65 E CB 1.046 30.760 29.700 0.023 0.000 1.150 65 E HN 0.466 nan 8.360 nan 0.000 0.420 66 I N 4.886 125.491 120.570 0.058 0.000 2.282 66 I HA 0.156 4.325 4.170 -0.000 0.000 0.290 66 I C 0.319 176.493 176.117 0.094 0.000 1.090 66 I CA -0.399 60.931 61.300 0.050 0.000 1.231 66 I CB 1.007 39.020 38.000 0.021 0.000 1.434 66 I HN 0.766 nan 8.210 nan 0.000 0.487 67 C N 4.780 124.129 119.300 0.081 0.000 4.465 67 C HA -0.183 4.277 4.460 -0.000 0.000 0.274 67 C C 1.464 176.554 174.990 0.168 0.000 1.337 67 C CA 0.786 59.867 59.018 0.105 0.000 1.822 67 C CB -1.944 25.849 27.740 0.089 0.000 1.357 67 C HN 1.260 nan 8.230 nan 0.000 0.753 68 G N -1.553 107.323 108.800 0.126 0.000 2.296 68 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.188 68 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.188 68 G C -0.454 174.391 174.900 -0.092 0.000 1.000 68 G CA 0.312 45.418 45.100 0.011 0.000 0.672 68 G HN 0.929 nan 8.290 nan 0.000 0.483 69 H N 1.082 120.154 119.070 0.003 0.000 2.511 69 H HA 0.613 5.169 4.556 -0.000 0.000 0.328 69 H C 0.121 175.451 175.328 0.003 0.000 1.044 69 H CA -0.507 55.543 56.048 0.003 0.000 1.212 69 H CB 1.236 31.000 29.762 0.004 0.000 1.428 69 H HN 0.145 nan 8.280 nan 0.000 0.483 70 K N 1.866 122.320 120.400 0.089 0.000 2.382 70 K HA 0.561 4.881 4.320 -0.000 0.000 0.275 70 K C -0.421 176.218 176.600 0.065 0.000 1.009 70 K CA -0.051 56.271 56.287 0.059 0.000 0.970 70 K CB 0.687 33.205 32.500 0.030 0.000 0.934 70 K HN 0.705 nan 8.250 nan 0.000 0.479 71 A N 3.323 126.171 122.820 0.047 0.000 2.574 71 A HA 0.596 4.916 4.320 -0.000 0.000 0.297 71 A C -1.162 176.440 177.584 0.030 0.000 1.062 71 A CA -0.791 51.268 52.037 0.038 0.000 0.686 71 A CB 0.988 20.008 19.000 0.034 0.000 1.285 71 A HN 0.603 nan 8.150 nan 0.000 0.403 72 I N 1.240 121.827 120.570 0.028 0.000 2.441 72 I HA 0.765 4.935 4.170 -0.000 0.000 0.295 72 I C 0.598 176.733 176.117 0.031 0.000 0.994 72 I CA -0.351 60.966 61.300 0.029 0.000 1.144 72 I CB 2.124 40.141 38.000 0.029 0.000 1.314 72 I HN 0.981 nan 8.210 nan 0.000 0.445 73 G N 2.755 111.577 108.800 0.036 0.000 2.356 73 G HA2 0.234 4.194 3.960 -0.000 0.000 0.294 73 G HA3 0.234 4.194 3.960 -0.000 0.000 0.294 73 G C -1.132 173.800 174.900 0.053 0.000 1.423 73 G CA -0.648 44.475 45.100 0.039 0.000 0.806 73 G HN 0.389 nan 8.290 nan 0.000 0.527 74 T N -0.005 114.582 114.554 0.056 0.000 2.934 74 T HA 0.398 4.748 4.350 -0.000 0.000 0.306 74 T C -0.087 174.658 174.700 0.075 0.000 1.042 74 T CA 0.359 62.503 62.100 0.073 0.000 1.145 74 T CB 1.104 70.008 68.868 0.061 0.000 0.982 74 T HN 0.703 nan 8.240 nan 0.000 0.544 75 V N 4.925 124.905 119.914 0.110 0.000 2.638 75 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 75 V C -0.611 175.568 176.094 0.141 0.000 1.052 75 V CA -0.852 61.506 62.300 0.096 0.000 0.885 75 V CB 1.815 33.673 31.823 0.059 0.000 0.999 75 V HN 0.684 nan 8.190 nan 0.000 0.424 76 L N 5.914 127.192 121.223 0.093 0.000 2.307 76 L HA 0.714 5.053 4.340 -0.000 0.000 0.284 76 L C -0.823 176.086 176.870 0.065 0.000 1.023 76 L CA -0.833 54.063 54.840 0.095 0.000 0.810 76 L CB 1.846 43.943 42.059 0.062 0.000 1.231 76 L HN 0.297 nan 8.230 nan 0.000 0.423 77 V N 2.275 122.235 119.914 0.077 0.000 2.444 77 V HA 0.914 5.034 4.120 -0.000 0.000 0.294 77 V C 0.300 176.388 176.094 -0.010 0.000 1.022 77 V CA -0.228 62.082 62.300 0.018 0.000 0.850 77 V CB 1.367 33.193 31.823 0.005 0.000 0.992 77 V HN 1.006 nan 8.190 nan 0.000 0.426 78 G N 4.990 113.778 108.800 -0.021 0.000 2.490 78 G HA2 0.497 4.457 3.960 -0.000 0.000 0.308 78 G HA3 0.497 4.457 3.960 -0.000 0.000 0.308 78 G C -2.982 171.906 174.900 -0.019 0.000 1.286 78 G CA -0.506 44.581 45.100 -0.021 0.000 0.825 78 G HN 0.368 nan 8.290 nan 0.000 0.479 79 P HA 0.157 nan 4.420 nan 0.000 0.237 79 P C 0.364 177.660 177.300 -0.007 0.000 1.723 79 P CA 0.327 63.422 63.100 -0.009 0.000 0.882 79 P CB -0.306 31.393 31.700 -0.001 0.000 1.810 80 T N 1.754 116.302 114.554 -0.010 0.000 2.910 80 T HA 0.233 4.583 4.350 -0.000 0.000 0.293 80 T C -0.963 173.729 174.700 -0.014 0.000 1.015 80 T CA -1.693 60.400 62.100 -0.012 0.000 1.094 80 T CB 0.615 69.475 68.868 -0.012 0.000 0.968 80 T HN 0.057 nan 8.240 nan 0.000 0.521 81 P HA 0.103 nan 4.420 nan 0.000 0.225 81 P C 0.219 177.510 177.300 -0.014 0.000 1.156 81 P CA 0.503 63.595 63.100 -0.014 0.000 0.787 81 P CB -0.074 31.618 31.700 -0.014 0.000 0.802 82 V N -3.785 116.120 119.914 -0.015 0.000 3.147 82 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 82 V C -1.013 175.072 176.094 -0.015 0.000 1.209 82 V CA -1.367 60.925 62.300 -0.015 0.000 1.023 82 V CB 1.841 33.656 31.823 -0.014 0.000 1.059 82 V HN -0.227 nan 8.190 nan 0.000 0.435 83 N N 2.458 121.148 118.700 -0.015 0.000 2.475 83 N HA 0.478 5.218 4.740 -0.000 0.000 0.267 83 N C -0.787 174.715 175.510 -0.013 0.000 1.169 83 N CA 0.260 53.300 53.050 -0.016 0.000 0.947 83 N CB 1.088 39.565 38.487 -0.017 0.000 1.061 83 N HN 0.722 nan 8.380 nan 0.000 0.466 84 I N 3.597 124.159 120.570 -0.012 0.000 2.389 84 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 84 I C -0.202 175.910 176.117 -0.008 0.000 0.999 84 I CA -0.696 60.597 61.300 -0.011 0.000 1.129 84 I CB 1.633 39.626 38.000 -0.012 0.000 1.288 84 I HN 0.175 nan 8.210 nan 0.000 0.444 85 I N 5.911 126.476 120.570 -0.009 0.000 2.307 85 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 85 I C 0.834 176.946 176.117 -0.008 0.000 1.021 85 I CA 0.007 61.303 61.300 -0.007 0.000 1.224 85 I CB 0.723 38.717 38.000 -0.009 0.000 1.376 85 I HN 0.567 nan 8.210 nan 0.000 0.470 86 G N 5.613 114.411 108.800 -0.003 0.000 2.557 86 G HA2 0.342 4.301 3.960 -0.000 0.000 0.292 86 G HA3 0.342 4.301 3.960 -0.000 0.000 0.292 86 G C 0.977 175.876 174.900 -0.003 0.000 1.237 86 G CA -0.505 44.593 45.100 -0.003 0.000 0.978 86 G HN 0.586 nan 8.290 nan 0.000 0.498 87 R N 0.224 120.722 120.500 -0.002 0.000 2.096 87 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 87 R C 2.507 178.808 176.300 0.001 0.000 1.139 87 R CA 1.727 57.826 56.100 -0.002 0.000 0.952 87 R CB -0.480 29.821 30.300 0.001 0.000 0.854 87 R HN 0.764 nan 8.270 nan 0.000 0.436 88 N N 1.590 120.294 118.700 0.007 0.000 2.132 88 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 88 N C 1.607 177.123 175.510 0.010 0.000 1.015 88 N CA 1.802 54.858 53.050 0.011 0.000 0.864 88 N CB -0.367 38.130 38.487 0.017 0.000 1.006 88 N HN 0.327 nan 8.380 nan 0.000 0.430 89 L N -0.286 120.941 121.223 0.007 0.000 2.408 89 L HA 0.184 4.523 4.340 -0.000 0.000 0.215 89 L C 2.556 179.423 176.870 -0.006 0.000 1.081 89 L CA 0.011 54.853 54.840 0.005 0.000 0.840 89 L CB -0.199 41.865 42.059 0.007 0.000 1.002 89 L HN 0.020 nan 8.230 nan 0.000 0.468 90 L N 0.240 121.456 121.223 -0.011 0.000 2.083 90 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 90 L C 2.836 179.691 176.870 -0.026 0.000 1.083 90 L CA 1.960 56.785 54.840 -0.024 0.000 0.752 90 L CB -0.822 41.225 42.059 -0.021 0.000 0.899 90 L HN 0.456 nan 8.230 nan 0.000 0.433 91 T N -3.662 110.884 114.554 -0.013 0.000 2.674 91 T HA -0.229 4.121 4.350 -0.000 0.000 0.265 91 T C 1.839 176.534 174.700 -0.010 0.000 1.039 91 T CA 0.775 62.869 62.100 -0.010 0.000 1.150 91 T CB -0.400 68.467 68.868 -0.002 0.000 0.864 91 T HN 0.205 nan 8.240 nan 0.000 0.427 92 Q N 1.657 121.455 119.800 -0.003 0.000 2.197 92 Q HA -0.127 4.213 4.340 -0.000 0.000 0.211 92 Q C 2.381 178.384 176.000 0.005 0.000 0.993 92 Q CA 1.727 57.534 55.803 0.006 0.000 0.883 92 Q CB -0.661 28.085 28.738 0.013 0.000 0.916 92 Q HN 0.926 nan 8.270 nan 0.000 0.418 93 I N -4.227 116.330 120.570 -0.022 0.000 3.861 93 I HA 0.387 4.557 4.170 -0.000 0.000 0.329 93 I C 0.847 176.904 176.117 -0.101 0.000 1.321 93 I CA 0.440 61.702 61.300 -0.063 0.000 1.126 93 I CB -0.115 37.803 38.000 -0.136 0.000 1.018 93 I HN 0.118 nan 8.210 nan 0.000 0.407 94 G N 1.300 110.070 108.800 -0.050 0.000 2.198 94 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.260 94 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.260 94 G C 0.273 175.139 174.900 -0.056 0.000 1.025 94 G CA 0.180 45.255 45.100 -0.041 0.000 0.769 94 G HN 0.609 nan 8.290 nan 0.000 0.507 95 C N 0.211 119.472 119.300 -0.065 0.000 2.605 95 C HA 0.824 5.284 4.460 -0.000 0.000 0.404 95 C C 0.917 175.889 174.990 -0.030 0.000 1.284 95 C CA 1.029 60.014 59.018 -0.056 0.000 2.199 95 C CB 0.971 28.676 27.740 -0.060 0.000 2.647 95 C HN 0.908 nan 8.230 nan 0.000 0.604 96 T N 5.725 120.267 114.554 -0.020 0.000 3.159 96 T HA 0.396 4.746 4.350 -0.000 0.000 0.343 96 T C -1.361 173.344 174.700 0.008 0.000 1.364 96 T CA -0.613 61.482 62.100 -0.007 0.000 1.102 96 T CB 0.483 69.344 68.868 -0.013 0.000 1.263 96 T HN 0.500 nan 8.240 nan 0.000 0.477 97 L N 3.971 125.211 121.223 0.029 0.000 2.371 97 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 97 L C 0.126 177.040 176.870 0.073 0.000 1.124 97 L CA 0.164 55.049 54.840 0.074 0.000 0.816 97 L CB 0.774 42.907 42.059 0.124 0.000 1.129 97 L HN 0.781 nan 8.230 nan 0.000 0.448 98 N N 3.267 122.038 118.700 0.119 0.000 2.629 98 N HA 0.459 5.199 4.740 -0.000 0.000 0.277 98 N C -1.033 174.567 175.510 0.150 0.000 1.188 98 N CA -0.376 52.703 53.050 0.048 0.000 0.835 98 N CB 1.274 39.770 38.487 0.016 0.000 1.420 98 N HN 0.371 nan 8.380 nan 0.000 0.542 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574