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 3nu4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TIIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 Q N 0.750 120.564 119.800 0.025 0.000 2.325 2 Q HA 0.669 5.008 4.340 -0.001 0.000 0.270 2 Q C -1.286 174.731 176.000 0.028 0.000 1.020 2 Q CA -0.628 55.188 55.803 0.022 0.000 0.785 2 Q CB 1.068 29.821 28.738 0.025 0.000 1.259 2 Q HN 0.378 nan 8.270 nan 0.000 0.452 3 I N 4.053 124.636 120.570 0.022 0.000 2.355 3 I HA 0.276 4.446 4.170 -0.001 0.000 0.288 3 I C 0.558 176.687 176.117 0.020 0.000 0.999 3 I CA -0.684 60.632 61.300 0.026 0.000 1.163 3 I CB 1.770 39.780 38.000 0.016 0.000 1.316 3 I HN 0.696 nan 8.210 nan 0.000 0.454 4 T N 3.559 118.139 114.554 0.044 0.000 2.788 4 T HA 0.467 4.817 4.350 -0.001 0.000 0.280 4 T C 0.449 175.144 174.700 -0.007 0.000 0.984 4 T CA -0.547 61.562 62.100 0.015 0.000 0.972 4 T CB 1.267 70.196 68.868 0.101 0.000 1.039 4 T HN 0.492 nan 8.240 nan 0.000 0.530 5 L N -0.433 120.718 121.223 -0.120 0.000 3.066 5 L HA 0.331 4.671 4.340 -0.001 0.000 0.265 5 L C 1.131 177.955 176.870 -0.078 0.000 1.232 5 L CA -0.557 54.223 54.840 -0.101 0.000 1.031 5 L CB -0.148 41.824 42.059 -0.145 0.000 1.379 5 L HN 0.767 nan 8.230 nan 0.000 0.563 6 W N 1.911 123.205 121.300 -0.010 0.000 2.374 6 W HA -0.121 4.538 4.660 -0.001 0.000 0.288 6 W C 1.323 177.836 176.519 -0.010 0.000 1.218 6 W CA 0.589 57.928 57.345 -0.010 0.000 1.245 6 W CB 0.195 29.651 29.460 -0.007 0.000 1.126 6 W HN 0.135 nan 8.180 nan 0.000 0.545 7 K N -0.617 119.910 120.400 0.210 0.000 2.409 7 K HA 0.539 4.858 4.320 -0.001 0.000 0.252 7 K C -0.337 176.302 176.600 0.067 0.000 1.036 7 K CA -1.090 55.268 56.287 0.118 0.000 0.871 7 K CB 0.918 33.476 32.500 0.096 0.000 1.374 7 K HN -0.302 nan 8.250 nan 0.000 0.459 8 R N 1.331 121.857 120.500 0.043 0.000 2.585 8 R HA 0.069 4.409 4.340 -0.001 0.000 0.275 8 R C -1.935 174.379 176.300 0.022 0.000 1.018 8 R CA -1.179 54.935 56.100 0.023 0.000 1.072 8 R CB -0.000 30.309 30.300 0.015 0.000 0.953 8 R HN 0.473 nan 8.270 nan 0.000 0.419 9 P HA 0.087 nan 4.420 nan 0.000 0.252 9 P C -0.744 176.561 177.300 0.009 0.000 1.727 9 P CA 0.223 63.330 63.100 0.012 0.000 1.134 9 P CB 0.172 31.873 31.700 0.002 0.000 1.876 10 L N 3.550 124.781 121.223 0.013 0.000 2.325 10 L HA 0.591 4.931 4.340 -0.001 0.000 0.279 10 L C 0.808 177.686 176.870 0.013 0.000 1.054 10 L CA -0.933 53.913 54.840 0.010 0.000 0.804 10 L CB 1.832 43.897 42.059 0.011 0.000 1.200 10 L HN 0.135 nan 8.230 nan 0.000 0.436 11 V N -1.003 118.918 119.914 0.011 0.000 3.160 11 V HA 0.606 4.725 4.120 -0.001 0.000 0.310 11 V C -0.213 175.889 176.094 0.013 0.000 1.181 11 V CA -0.669 61.640 62.300 0.015 0.000 1.047 11 V CB 1.908 33.741 31.823 0.018 0.000 1.068 11 V HN 0.647 nan 8.190 nan 0.000 0.441 12 T N 3.794 118.358 114.554 0.016 0.000 2.856 12 T HA 0.704 5.054 4.350 -0.001 0.000 0.292 12 T C -0.027 174.682 174.700 0.016 0.000 0.980 12 T CA 0.089 62.197 62.100 0.013 0.000 1.091 12 T CB 0.601 69.476 68.868 0.012 0.000 0.936 12 T HN 0.962 nan 8.240 nan 0.000 0.503 13 I N -0.357 120.218 120.570 0.009 0.000 2.846 13 I HA 0.778 4.947 4.170 -0.001 0.000 0.307 13 I C -0.695 175.424 176.117 0.003 0.000 1.053 13 I CA -1.288 60.018 61.300 0.010 0.000 1.050 13 I CB 2.228 40.232 38.000 0.006 0.000 1.239 13 I HN 0.358 nan 8.210 nan 0.000 0.439 14 K N 4.977 125.379 120.400 0.003 0.000 2.376 14 K HA 0.713 5.032 4.320 -0.001 0.000 0.257 14 K C -1.765 174.830 176.600 -0.009 0.000 0.939 14 K CA -0.725 55.559 56.287 -0.004 0.000 0.809 14 K CB 2.134 34.633 32.500 -0.002 0.000 1.121 14 K HN 0.824 nan 8.250 nan 0.000 0.425 15 I N 2.745 123.304 120.570 -0.019 0.000 2.610 15 I HA 0.321 4.491 4.170 -0.001 0.000 0.289 15 I C 0.222 176.313 176.117 -0.042 0.000 1.163 15 I CA 0.017 61.300 61.300 -0.030 0.000 1.044 15 I CB 1.730 39.709 38.000 -0.035 0.000 1.251 15 I HN 0.879 nan 8.210 nan 0.000 0.424 16 G N 4.715 113.487 108.800 -0.047 0.000 2.283 16 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.280 16 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.280 16 G C 1.049 175.925 174.900 -0.039 0.000 1.029 16 G CA 0.615 45.683 45.100 -0.054 0.000 0.840 16 G HN 2.118 nan 8.290 nan 0.000 0.505 17 G N -2.173 106.610 108.800 -0.027 0.000 2.179 17 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.260 17 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.260 17 G C 0.189 175.077 174.900 -0.019 0.000 0.977 17 G CA 1.069 46.156 45.100 -0.020 0.000 0.641 17 G HN 1.201 nan 8.290 nan 0.000 0.533 18 Q N -0.423 119.363 119.800 -0.023 0.000 2.312 18 Q HA 0.703 5.043 4.340 -0.001 0.000 0.263 18 Q C -0.009 175.981 176.000 -0.017 0.000 0.995 18 Q CA -0.777 55.013 55.803 -0.021 0.000 0.853 18 Q CB 2.024 30.745 28.738 -0.028 0.000 1.300 18 Q HN 0.321 nan 8.270 nan 0.000 0.448 19 L N 2.444 123.659 121.223 -0.012 0.000 2.312 19 L HA 0.482 4.822 4.340 -0.001 0.000 0.281 19 L C -0.133 176.732 176.870 -0.010 0.000 1.070 19 L CA -0.146 54.689 54.840 -0.009 0.000 0.805 19 L CB 0.665 42.721 42.059 -0.006 0.000 1.174 19 L HN 0.438 nan 8.230 nan 0.000 0.434 20 K N 2.086 122.481 120.400 -0.008 0.000 2.480 20 K HA 0.448 4.768 4.320 -0.001 0.000 0.258 20 K C -1.239 175.359 176.600 -0.004 0.000 0.990 20 K CA -1.048 55.235 56.287 -0.008 0.000 0.857 20 K CB 2.346 34.839 32.500 -0.012 0.000 1.384 20 K HN 0.335 nan 8.250 nan 0.000 0.446 21 E N 0.951 121.149 120.200 -0.003 0.000 2.227 21 E HA 0.514 4.864 4.350 -0.001 0.000 0.282 21 E C -1.023 175.576 176.600 -0.002 0.000 1.015 21 E CA -0.396 56.004 56.400 -0.000 0.000 0.823 21 E CB 1.821 31.521 29.700 0.000 0.000 1.081 21 E HN 0.650 nan 8.360 nan 0.000 0.396 22 A N 2.687 125.507 122.820 0.000 0.000 2.539 22 A HA 0.521 4.841 4.320 -0.001 0.000 0.296 22 A C -1.323 176.261 177.584 -0.001 0.000 1.073 22 A CA -0.753 51.283 52.037 -0.002 0.000 0.700 22 A CB 1.218 20.217 19.000 -0.002 0.000 1.296 22 A HN 0.436 nan 8.150 nan 0.000 0.405 23 L N 1.788 123.009 121.223 -0.004 0.000 2.290 23 L HA 0.503 4.842 4.340 -0.001 0.000 0.284 23 L C -0.635 176.231 176.870 -0.007 0.000 1.078 23 L CA -0.151 54.687 54.840 -0.005 0.000 0.815 23 L CB 0.513 42.568 42.059 -0.007 0.000 1.162 23 L HN 0.574 nan 8.230 nan 0.000 0.435 24 L N 5.237 126.455 121.223 -0.007 0.000 2.342 24 L HA 0.271 4.611 4.340 -0.001 0.000 0.285 24 L C -0.493 176.369 176.870 -0.014 0.000 1.095 24 L CA -0.052 54.782 54.840 -0.011 0.000 0.843 24 L CB 0.242 42.294 42.059 -0.013 0.000 1.201 24 L HN 0.601 nan 8.230 nan 0.000 0.445 25 D N 1.878 122.270 120.400 -0.014 0.000 2.454 25 D HA 0.106 4.745 4.640 -0.001 0.000 0.247 25 D C 1.204 177.495 176.300 -0.016 0.000 1.129 25 D CA -0.379 53.611 54.000 -0.017 0.000 0.877 25 D CB 1.533 42.323 40.800 -0.017 0.000 1.082 25 D HN 0.550 nan 8.370 nan 0.000 0.537 26 T N -0.171 114.373 114.554 -0.016 0.000 3.007 26 T HA 0.003 4.353 4.350 -0.001 0.000 0.270 26 T C 1.676 176.368 174.700 -0.014 0.000 1.107 26 T CA 0.766 62.858 62.100 -0.012 0.000 1.118 26 T CB 0.053 68.915 68.868 -0.009 0.000 0.889 26 T HN 0.305 nan 8.240 nan 0.000 0.506 27 G N 0.596 109.384 108.800 -0.020 0.000 2.985 27 G HA2 0.496 4.455 3.960 -0.001 0.000 0.209 27 G HA3 0.496 4.455 3.960 -0.001 0.000 0.209 27 G C 0.455 175.341 174.900 -0.022 0.000 1.165 27 G CA 0.030 45.117 45.100 -0.022 0.000 0.776 27 G HN 0.812 nan 8.290 nan 0.000 0.541 28 A N 0.497 123.305 122.820 -0.019 0.000 2.260 28 A HA 0.527 4.846 4.320 -0.001 0.000 0.314 28 A C 0.691 178.269 177.584 -0.010 0.000 1.257 28 A CA -0.473 51.553 52.037 -0.019 0.000 0.871 28 A CB 0.825 19.814 19.000 -0.017 0.000 1.166 28 A HN 0.038 nan 8.150 nan 0.000 0.522 29 D N 0.944 121.340 120.400 -0.007 0.000 2.117 29 D HA -0.046 4.594 4.640 -0.001 0.000 0.197 29 D C -0.064 176.240 176.300 0.007 0.000 0.987 29 D CA 1.640 55.641 54.000 0.002 0.000 0.829 29 D CB 0.275 41.079 40.800 0.006 0.000 0.961 29 D HN 0.618 nan 8.370 nan 0.000 0.460 30 D N -0.720 119.684 120.400 0.008 0.000 2.601 30 D HA 0.193 4.833 4.640 -0.001 0.000 0.230 30 D C -0.507 175.800 176.300 0.012 0.000 1.106 30 D CA -0.337 53.672 54.000 0.015 0.000 0.873 30 D CB 2.039 42.854 40.800 0.025 0.000 1.515 30 D HN -0.243 nan 8.370 nan 0.000 0.468 31 T N 1.238 115.803 114.554 0.017 0.000 2.870 31 T HA 0.318 4.667 4.350 -0.001 0.000 0.300 31 T C 0.062 174.773 174.700 0.019 0.000 0.989 31 T CA 0.101 62.210 62.100 0.014 0.000 1.139 31 T CB 0.225 69.104 68.868 0.017 0.000 0.920 31 T HN 0.198 nan 8.240 nan 0.000 0.537 32 I N 5.148 125.725 120.570 0.010 0.000 2.512 32 I HA 0.476 4.646 4.170 -0.001 0.000 0.287 32 I C -1.540 174.578 176.117 0.002 0.000 1.069 32 I CA -1.044 60.262 61.300 0.010 0.000 1.056 32 I CB 0.978 38.980 38.000 0.004 0.000 1.229 32 I HN 0.423 nan 8.210 nan 0.000 0.429 33 I N 6.762 127.333 120.570 0.001 0.000 2.603 33 I HA 0.387 4.557 4.170 -0.001 0.000 0.300 33 I C 0.425 176.533 176.117 -0.014 0.000 1.017 33 I CA -0.639 60.655 61.300 -0.011 0.000 1.098 33 I CB 1.647 39.635 38.000 -0.020 0.000 1.279 33 I HN 0.678 nan 8.210 nan 0.000 0.437 34 E N 4.481 124.670 120.200 -0.019 0.000 2.442 34 E HA 0.013 4.362 4.350 -0.001 0.000 0.260 34 E C -0.563 176.019 176.600 -0.030 0.000 1.148 34 E CA -0.492 55.895 56.400 -0.021 0.000 0.976 34 E CB 0.563 30.252 29.700 -0.020 0.000 0.967 34 E HN 0.328 nan 8.360 nan 0.000 0.454 35 E N 1.395 121.576 120.200 -0.032 0.000 2.558 35 E HA 0.002 4.351 4.350 -0.001 0.000 0.255 35 E C 0.134 176.705 176.600 -0.049 0.000 0.968 35 E CA 0.815 57.190 56.400 -0.042 0.000 0.939 35 E CB 0.151 29.827 29.700 -0.039 0.000 0.921 35 E HN 0.506 nan 8.360 nan 0.000 0.477 36 M N -0.861 118.698 119.600 -0.067 0.000 2.732 36 M HA 0.341 4.821 4.480 -0.001 0.000 0.272 36 M C -0.767 175.466 176.300 -0.113 0.000 1.203 36 M CA -0.990 54.262 55.300 -0.080 0.000 0.841 36 M CB 1.787 34.336 32.600 -0.085 0.000 1.685 36 M HN 0.186 nan 8.290 nan 0.000 0.492 37 S N 1.571 117.207 115.700 -0.106 0.000 2.562 37 S HA 0.829 5.298 4.470 -0.001 0.000 0.275 37 S C -0.696 173.774 174.600 -0.217 0.000 1.281 37 S CA -0.635 57.489 58.200 -0.126 0.000 1.045 37 S CB 0.908 64.072 63.200 -0.060 0.000 0.962 37 S HN 0.694 nan 8.310 nan 0.000 0.503 38 L N 2.164 123.169 121.223 -0.363 0.000 2.371 38 L HA 0.607 4.946 4.340 -0.001 0.000 0.262 38 L C -2.374 174.372 176.870 -0.206 0.000 1.006 38 L CA -2.470 52.105 54.840 -0.441 0.000 0.818 38 L CB 2.389 43.882 42.059 -0.943 0.000 1.354 38 L HN 0.531 nan 8.230 nan 0.000 0.415 39 P HA 0.451 nan 4.420 nan 0.000 0.276 39 P C 0.025 177.437 177.300 0.187 0.000 1.244 39 P CA 0.176 63.314 63.100 0.063 0.000 0.801 39 P CB 1.127 32.848 31.700 0.035 0.000 1.006 40 G N 0.918 109.847 108.800 0.215 0.000 2.660 40 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.215 40 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.215 40 G C -0.765 174.316 174.900 0.301 0.000 1.345 40 G CA -0.828 44.403 45.100 0.218 0.000 0.877 40 G HN 0.684 nan 8.290 nan 0.000 0.549 41 R N -0.041 120.568 120.500 0.181 0.000 2.582 41 R HA 0.580 4.920 4.340 -0.001 0.000 0.271 41 R C 0.387 176.719 176.300 0.052 0.000 1.078 41 R CA 0.425 56.556 56.100 0.052 0.000 1.127 41 R CB 0.729 31.008 30.300 -0.036 0.000 1.038 41 R HN 0.762 nan 8.270 nan 0.000 0.500 42 W N 0.608 121.772 121.300 -0.226 0.000 3.042 42 W HA 0.506 5.166 4.660 0.001 0.000 0.342 42 W C -1.586 174.789 176.519 -0.240 0.000 1.240 42 W CA -1.091 56.000 57.345 -0.424 0.000 1.166 42 W CB 0.852 29.710 29.460 -1.004 0.000 1.469 42 W HN 0.523 nan 8.180 nan 0.000 0.579 43 K N 1.072 121.514 120.400 0.071 0.000 2.477 43 K HA 0.624 4.943 4.320 -0.001 0.000 0.255 43 K C -2.959 173.800 176.600 0.266 0.000 0.952 43 K CA -1.842 54.450 56.287 0.008 0.000 0.826 43 K CB 2.733 35.199 32.500 -0.057 0.000 1.331 43 K HN -0.006 nan 8.250 nan 0.000 0.437 44 P HA 0.184 nan 4.420 nan 0.000 0.277 44 P C -1.335 176.038 177.300 0.120 0.000 1.240 44 P CA -0.303 62.937 63.100 0.233 0.000 0.798 44 P CB 1.082 32.913 31.700 0.218 0.000 0.979 45 K N 1.651 122.114 120.400 0.105 0.000 2.536 45 K HA 0.549 4.869 4.320 -0.001 0.000 0.269 45 K C -1.136 175.521 176.600 0.094 0.000 0.965 45 K CA -0.761 55.577 56.287 0.086 0.000 0.860 45 K CB 1.765 34.313 32.500 0.081 0.000 1.423 45 K HN 0.395 nan 8.250 nan 0.000 0.438 46 M N 4.842 124.510 119.600 0.114 0.000 2.383 46 M HA 0.470 4.949 4.480 -0.001 0.000 0.325 46 M C -0.370 176.084 176.300 0.257 0.000 1.092 46 M CA -0.993 54.417 55.300 0.183 0.000 0.961 46 M CB 1.406 34.109 32.600 0.171 0.000 1.672 46 M HN 0.543 nan 8.290 nan 0.000 0.438 47 I N -0.754 119.956 120.570 0.232 0.000 2.689 47 I HA 1.080 5.249 4.170 -0.001 0.000 0.299 47 I C -0.416 175.578 176.117 -0.205 0.000 1.059 47 I CA -0.678 60.672 61.300 0.083 0.000 1.055 47 I CB 2.410 40.414 38.000 0.008 0.000 1.243 47 I HN 0.700 nan 8.210 nan 0.000 0.425 48 G N 1.550 109.935 108.800 -0.691 0.000 2.695 48 G HA2 0.838 4.798 3.960 -0.001 0.000 0.290 48 G HA3 0.838 4.798 3.960 -0.001 0.000 0.290 48 G C -0.923 173.548 174.900 -0.715 0.000 1.410 48 G CA -0.389 43.919 45.100 -1.320 0.000 0.844 48 G HN 1.197 nan 8.290 nan 0.000 0.478 49 G N -1.126 107.348 108.800 -0.544 0.000 2.539 49 G HA2 0.394 4.354 3.960 -0.001 0.000 0.138 49 G HA3 0.394 4.354 3.960 -0.001 0.000 0.138 49 G C -1.020 173.779 174.900 -0.168 0.000 1.148 49 G CA -0.677 44.261 45.100 -0.270 0.000 1.057 49 G HN 0.672 nan 8.290 nan 0.000 0.511 50 I N 2.455 122.962 120.570 -0.106 0.000 2.668 50 I HA 0.311 4.480 4.170 -0.001 0.000 0.285 50 I C 1.779 177.861 176.117 -0.057 0.000 1.168 50 I CA 2.128 63.390 61.300 -0.063 0.000 1.424 50 I CB -0.107 37.865 38.000 -0.047 0.000 1.377 50 I HN 1.774 nan 8.210 nan 0.000 0.560 51 G N 4.163 112.945 108.800 -0.030 0.000 2.179 51 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.260 51 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.260 51 G C 0.677 175.580 174.900 0.005 0.000 0.977 51 G CA 0.288 45.382 45.100 -0.011 0.000 0.641 51 G HN 1.656 nan 8.290 nan 0.000 0.533 52 G N -1.555 107.236 108.800 -0.015 0.000 2.416 52 G HA2 0.310 4.269 3.960 -0.001 0.000 0.203 52 G HA3 0.310 4.269 3.960 -0.001 0.000 0.203 52 G C -0.442 174.437 174.900 -0.035 0.000 1.227 52 G CA -0.128 45.019 45.100 0.078 0.000 1.041 52 G HN 1.169 nan 8.290 nan 0.000 0.546 53 F N 0.699 120.651 119.950 0.003 0.000 2.538 53 F HA 0.819 5.346 4.527 -0.001 0.000 0.325 53 F C 0.935 176.737 175.800 0.004 0.000 1.066 53 F CA -0.338 57.664 58.000 0.004 0.000 0.946 53 F CB 1.910 40.913 39.000 0.006 0.000 1.199 53 F HN 0.670 nan 8.300 nan 0.000 0.473 54 I N -0.594 120.076 120.570 0.166 0.000 2.785 54 I HA 0.563 4.733 4.170 -0.001 0.000 0.302 54 I C -1.135 175.050 176.117 0.114 0.000 1.069 54 I CA -1.090 60.273 61.300 0.104 0.000 1.045 54 I CB 2.196 40.222 38.000 0.042 0.000 1.236 54 I HN 0.465 nan 8.210 nan 0.000 0.429 55 K N 4.466 124.913 120.400 0.079 0.000 2.201 55 K HA 0.651 4.970 4.320 -0.001 0.000 0.278 55 K C -0.810 175.812 176.600 0.037 0.000 1.027 55 K CA -0.558 55.769 56.287 0.066 0.000 0.909 55 K CB 1.440 33.972 32.500 0.053 0.000 1.062 55 K HN 0.691 nan 8.250 nan 0.000 0.465 56 V N 0.742 120.680 119.914 0.040 0.000 3.141 56 V HA 0.625 4.744 4.120 -0.001 0.000 0.312 56 V C -0.951 175.143 176.094 -0.001 0.000 1.157 56 V CA -1.260 61.048 62.300 0.012 0.000 1.041 56 V CB 1.804 33.645 31.823 0.031 0.000 1.071 56 V HN 0.770 nan 8.190 nan 0.000 0.441 57 R N 1.430 121.892 120.500 -0.063 0.000 2.346 57 R HA 0.473 4.813 4.340 -0.001 0.000 0.311 57 R C -0.670 175.619 176.300 -0.018 0.000 0.983 57 R CA -0.443 55.581 56.100 -0.126 0.000 0.880 57 R CB 1.729 31.695 30.300 -0.556 0.000 1.100 57 R HN 0.893 nan 8.270 nan 0.000 0.453 58 Q N 3.511 123.328 119.800 0.028 0.000 2.340 58 Q HA 0.204 4.544 4.340 -0.001 0.000 0.259 58 Q C -1.475 174.527 176.000 0.003 0.000 0.964 58 Q CA -0.448 55.391 55.803 0.061 0.000 0.900 58 Q CB 0.731 29.513 28.738 0.073 0.000 1.228 58 Q HN 0.508 nan 8.270 nan 0.000 0.449 59 Y N 2.355 122.729 120.300 0.122 0.000 2.341 59 Y HA 0.319 4.868 4.550 -0.001 0.000 0.337 59 Y C -0.100 175.848 175.900 0.080 0.000 1.014 59 Y CA -0.679 57.493 58.100 0.121 0.000 1.111 59 Y CB 1.442 39.956 38.460 0.091 0.000 1.194 59 Y HN 0.587 nan 8.280 nan 0.000 0.462 60 D N 1.872 122.397 120.400 0.207 0.000 2.326 60 D HA 0.211 4.850 4.640 -0.001 0.000 0.251 60 D C -0.441 175.930 176.300 0.118 0.000 1.023 60 D CA -0.395 53.683 54.000 0.130 0.000 0.966 60 D CB 1.264 42.115 40.800 0.085 0.000 1.156 60 D HN 0.578 nan 8.370 nan 0.000 0.494 61 Q N -0.212 119.637 119.800 0.081 0.000 2.463 61 Q HA -0.161 4.179 4.340 -0.001 0.000 0.299 61 Q C -0.578 175.458 176.000 0.060 0.000 1.353 61 Q CA 0.387 56.227 55.803 0.062 0.000 0.828 61 Q CB -0.978 27.794 28.738 0.055 0.000 1.157 61 Q HN 0.344 nan 8.270 nan 0.000 0.436 62 I N 1.119 121.724 120.570 0.058 0.000 2.392 62 I HA 0.391 4.560 4.170 -0.001 0.000 0.295 62 I C 0.811 176.941 176.117 0.022 0.000 0.985 62 I CA -0.753 60.568 61.300 0.035 0.000 1.221 62 I CB 1.291 39.307 38.000 0.027 0.000 1.366 62 I HN 0.164 nan 8.210 nan 0.000 0.467 63 I N 6.601 127.178 120.570 0.012 0.000 2.365 63 I HA 0.379 4.548 4.170 -0.001 0.000 0.291 63 I C 0.121 176.241 176.117 0.005 0.000 1.004 63 I CA -0.244 61.063 61.300 0.012 0.000 1.311 63 I CB 1.087 39.093 38.000 0.011 0.000 1.401 63 I HN 0.309 nan 8.210 nan 0.000 0.491 64 I N 5.374 125.951 120.570 0.011 0.000 2.740 64 I HA 0.343 4.512 4.170 -0.001 0.000 0.303 64 I C -0.431 175.698 176.117 0.019 0.000 1.044 64 I CA -0.779 60.526 61.300 0.010 0.000 1.064 64 I CB 2.125 40.130 38.000 0.009 0.000 1.249 64 I HN 0.550 nan 8.210 nan 0.000 0.433 65 E N 5.712 125.923 120.200 0.019 0.000 2.113 65 E HA 0.512 4.861 4.350 -0.001 0.000 0.273 65 E C -1.120 175.504 176.600 0.040 0.000 0.924 65 E CA -0.395 56.024 56.400 0.031 0.000 0.764 65 E CB 2.075 31.786 29.700 0.018 0.000 1.104 65 E HN 0.372 nan 8.360 nan 0.000 0.406 66 I N 2.364 122.974 120.570 0.066 0.000 2.390 66 I HA 0.285 4.455 4.170 -0.001 0.000 0.283 66 I C 0.463 176.647 176.117 0.111 0.000 1.016 66 I CA -0.440 60.897 61.300 0.063 0.000 1.151 66 I CB 1.462 39.485 38.000 0.038 0.000 1.293 66 I HN 0.739 nan 8.210 nan 0.000 0.458 67 A N 4.851 127.721 122.820 0.084 0.000 2.783 67 A HA -0.119 4.201 4.320 -0.001 0.000 0.292 67 A C 1.509 179.188 177.584 0.158 0.000 1.495 67 A CA 1.061 53.163 52.037 0.109 0.000 0.787 67 A CB -1.826 17.240 19.000 0.110 0.000 1.017 67 A HN 1.759 nan 8.150 nan 0.000 0.516 68 G N -2.819 106.033 108.800 0.086 0.000 2.195 68 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.246 68 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.246 68 G C -0.133 174.723 174.900 -0.074 0.000 0.984 68 G CA 0.826 45.922 45.100 -0.008 0.000 0.633 68 G HN 1.716 nan 8.290 nan 0.000 0.525 69 H N 0.957 120.028 119.070 0.002 0.000 2.511 69 H HA 0.587 5.142 4.556 -0.001 0.000 0.328 69 H C 0.243 175.573 175.328 0.003 0.000 1.044 69 H CA -0.448 55.602 56.048 0.003 0.000 1.212 69 H CB 1.087 30.851 29.762 0.004 0.000 1.428 69 H HN 0.200 nan 8.280 nan 0.000 0.483 70 K N 2.075 122.529 120.400 0.091 0.000 2.218 70 K HA 0.692 5.012 4.320 -0.001 0.000 0.276 70 K C -0.435 176.201 176.600 0.060 0.000 1.022 70 K CA -0.537 55.785 56.287 0.057 0.000 0.946 70 K CB 1.284 33.802 32.500 0.030 0.000 1.000 70 K HN 0.640 nan 8.250 nan 0.000 0.468 71 A N 2.980 125.826 122.820 0.044 0.000 2.527 71 A HA 0.739 5.059 4.320 -0.001 0.000 0.293 71 A C -1.464 176.137 177.584 0.028 0.000 1.117 71 A CA -0.803 51.255 52.037 0.035 0.000 0.723 71 A CB 1.240 20.259 19.000 0.032 0.000 1.313 71 A HN 0.763 nan 8.150 nan 0.000 0.411 72 I N -0.126 120.460 120.570 0.026 0.000 2.647 72 I HA 0.762 4.932 4.170 -0.001 0.000 0.295 72 I C 0.092 176.226 176.117 0.029 0.000 1.078 72 I CA 0.219 61.535 61.300 0.027 0.000 1.048 72 I CB 2.203 40.219 38.000 0.026 0.000 1.239 72 I HN 1.254 nan 8.210 nan 0.000 0.421 73 G N 3.424 112.245 108.800 0.034 0.000 2.325 73 G HA2 0.188 4.148 3.960 -0.001 0.000 0.295 73 G HA3 0.188 4.148 3.960 -0.001 0.000 0.295 73 G C -1.314 173.618 174.900 0.053 0.000 1.274 73 G CA -0.607 44.516 45.100 0.039 0.000 0.857 73 G HN 0.479 nan 8.290 nan 0.000 0.499 74 T N 0.247 114.835 114.554 0.057 0.000 2.884 74 T HA 0.503 4.852 4.350 -0.001 0.000 0.298 74 T C -0.154 174.592 174.700 0.077 0.000 0.998 74 T CA 0.101 62.248 62.100 0.078 0.000 1.124 74 T CB 1.240 70.149 68.868 0.068 0.000 0.931 74 T HN 0.682 nan 8.240 nan 0.000 0.531 75 V N 5.109 125.089 119.914 0.110 0.000 2.483 75 V HA 0.393 4.512 4.120 -0.001 0.000 0.297 75 V C -0.128 176.056 176.094 0.150 0.000 1.027 75 V CA -0.886 61.472 62.300 0.097 0.000 0.855 75 V CB 1.509 33.366 31.823 0.058 0.000 0.995 75 V HN 0.711 nan 8.190 nan 0.000 0.424 76 L N 4.941 126.226 121.223 0.103 0.000 2.350 76 L HA 0.681 5.021 4.340 -0.001 0.000 0.275 76 L C -0.526 176.399 176.870 0.091 0.000 1.099 76 L CA -0.692 54.212 54.840 0.107 0.000 0.808 76 L CB 1.582 43.681 42.059 0.066 0.000 1.149 76 L HN 0.333 nan 8.230 nan 0.000 0.442 77 V N 1.710 121.685 119.914 0.102 0.000 2.531 77 V HA 0.924 5.044 4.120 -0.001 0.000 0.301 77 V C 0.295 176.392 176.094 0.006 0.000 1.034 77 V CA -0.221 62.110 62.300 0.052 0.000 0.865 77 V CB 1.328 33.199 31.823 0.079 0.000 0.995 77 V HN 1.027 nan 8.190 nan 0.000 0.424 78 G N 5.103 113.898 108.800 -0.008 0.000 2.341 78 G HA2 0.448 4.408 3.960 -0.001 0.000 0.299 78 G HA3 0.448 4.408 3.960 -0.001 0.000 0.299 78 G C -3.150 171.742 174.900 -0.014 0.000 1.274 78 G CA -0.482 44.608 45.100 -0.018 0.000 0.853 78 G HN 0.383 nan 8.290 nan 0.000 0.493 79 P HA 0.198 nan 4.420 nan 0.000 0.218 79 P C 0.249 177.544 177.300 -0.008 0.000 1.793 79 P CA 0.218 63.312 63.100 -0.009 0.000 0.941 79 P CB -0.077 31.620 31.700 -0.005 0.000 1.919 80 T N 1.888 116.436 114.554 -0.010 0.000 2.907 80 T HA 0.240 4.589 4.350 -0.001 0.000 0.298 80 T C -1.227 173.466 174.700 -0.013 0.000 1.017 80 T CA -1.461 60.631 62.100 -0.013 0.000 1.118 80 T CB 0.451 69.311 68.868 -0.013 0.000 0.948 80 T HN 0.043 nan 8.240 nan 0.000 0.531 81 P HA 0.178 nan 4.420 nan 0.000 0.229 81 P C -0.202 177.091 177.300 -0.011 0.000 1.160 81 P CA 0.248 63.341 63.100 -0.012 0.000 0.777 81 P CB 0.246 31.939 31.700 -0.013 0.000 0.814 82 V N -0.081 119.826 119.914 -0.013 0.000 2.932 82 V HA 0.348 4.468 4.120 -0.001 0.000 0.307 82 V C -1.368 174.719 176.094 -0.011 0.000 1.147 82 V CA -1.110 61.183 62.300 -0.011 0.000 0.951 82 V CB 2.148 33.964 31.823 -0.011 0.000 1.031 82 V HN -0.200 nan 8.190 nan 0.000 0.426 83 N N 5.520 124.214 118.700 -0.010 0.000 2.497 83 N HA 0.445 5.184 4.740 -0.001 0.000 0.268 83 N C -0.736 174.769 175.510 -0.009 0.000 1.171 83 N CA 0.344 53.388 53.050 -0.010 0.000 0.948 83 N CB 1.083 39.564 38.487 -0.010 0.000 1.069 83 N HN 0.601 nan 8.380 nan 0.000 0.460 84 I N 2.903 123.468 120.570 -0.008 0.000 2.466 84 I HA 0.281 4.450 4.170 -0.001 0.000 0.289 84 I C -0.329 175.785 176.117 -0.005 0.000 1.026 84 I CA -0.751 60.544 61.300 -0.008 0.000 1.078 84 I CB 1.854 39.847 38.000 -0.012 0.000 1.249 84 I HN 0.157 nan 8.210 nan 0.000 0.429 85 I N 5.432 125.999 120.570 -0.005 0.000 2.297 85 I HA 0.347 4.517 4.170 -0.001 0.000 0.291 85 I C 0.872 176.986 176.117 -0.005 0.000 1.033 85 I CA 0.124 61.422 61.300 -0.003 0.000 1.253 85 I CB 0.482 38.479 38.000 -0.004 0.000 1.396 85 I HN 0.629 nan 8.210 nan 0.000 0.476 86 G N 5.845 114.644 108.800 -0.002 0.000 2.557 86 G HA2 0.379 4.339 3.960 -0.001 0.000 0.302 86 G HA3 0.379 4.339 3.960 -0.001 0.000 0.302 86 G C 0.919 175.818 174.900 -0.002 0.000 1.311 86 G CA -0.519 44.580 45.100 -0.003 0.000 1.030 86 G HN 0.556 nan 8.290 nan 0.000 0.509 87 R N 0.133 120.632 120.500 -0.001 0.000 2.105 87 R HA -0.146 4.193 4.340 -0.001 0.000 0.239 87 R C 2.434 178.736 176.300 0.003 0.000 1.135 87 R CA 1.529 57.628 56.100 -0.001 0.000 0.967 87 R CB -0.234 30.067 30.300 0.001 0.000 0.861 87 R HN 0.713 nan 8.270 nan 0.000 0.442 88 N N 1.289 119.993 118.700 0.008 0.000 2.205 88 N HA -0.200 4.539 4.740 -0.001 0.000 0.186 88 N C 1.496 177.013 175.510 0.011 0.000 1.015 88 N CA 1.531 54.589 53.050 0.012 0.000 0.862 88 N CB -0.240 38.258 38.487 0.019 0.000 0.986 88 N HN 0.313 nan 8.380 nan 0.000 0.429 89 L N -0.370 120.858 121.223 0.008 0.000 2.470 89 L HA 0.228 4.567 4.340 -0.001 0.000 0.219 89 L C 2.399 179.267 176.870 -0.004 0.000 1.071 89 L CA -0.042 54.802 54.840 0.006 0.000 0.850 89 L CB -0.131 41.934 42.059 0.010 0.000 1.040 89 L HN -0.030 nan 8.230 nan 0.000 0.475 90 L N 0.314 121.531 121.223 -0.010 0.000 2.079 90 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 90 L C 2.839 179.695 176.870 -0.023 0.000 1.081 90 L CA 2.012 56.839 54.840 -0.022 0.000 0.752 90 L CB -1.085 40.962 42.059 -0.020 0.000 0.896 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.529 111.019 114.554 -0.011 0.000 2.788 91 T HA -0.212 4.138 4.350 -0.001 0.000 0.268 91 T C 1.823 176.518 174.700 -0.009 0.000 1.044 91 T CA 0.879 62.974 62.100 -0.009 0.000 1.139 91 T CB -0.247 68.620 68.868 -0.001 0.000 0.867 91 T HN 0.262 nan 8.240 nan 0.000 0.454 92 Q N 1.334 121.132 119.800 -0.003 0.000 2.224 92 Q HA 0.125 4.465 4.340 -0.001 0.000 0.203 92 Q C 2.402 178.404 176.000 0.004 0.000 0.970 92 Q CA 1.050 56.857 55.803 0.006 0.000 0.865 92 Q CB -0.446 28.301 28.738 0.014 0.000 0.922 92 Q HN 0.910 nan 8.270 nan 0.000 0.445 93 I N -4.143 116.412 120.570 -0.025 0.000 3.883 93 I HA 0.377 4.546 4.170 -0.001 0.000 0.326 93 I C 0.774 176.830 176.117 -0.102 0.000 1.283 93 I CA 0.503 61.760 61.300 -0.072 0.000 1.161 93 I CB -0.068 37.837 38.000 -0.158 0.000 1.012 93 I HN 0.098 nan 8.210 nan 0.000 0.421 94 G N 1.887 110.655 108.800 -0.053 0.000 2.182 94 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.248 94 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.248 94 G C 0.299 175.166 174.900 -0.056 0.000 1.042 94 G CA 0.035 45.111 45.100 -0.041 0.000 0.775 94 G HN 0.937 nan 8.290 nan 0.000 0.501 95 A N 0.149 122.932 122.820 -0.062 0.000 2.401 95 A HA 0.840 5.159 4.320 -0.001 0.000 0.259 95 A C 0.791 178.358 177.584 -0.028 0.000 1.103 95 A CA 1.008 53.013 52.037 -0.054 0.000 0.789 95 A CB 0.565 19.531 19.000 -0.056 0.000 1.035 95 A HN 1.878 nan 8.150 nan 0.000 0.491 96 T N -0.126 114.416 114.554 -0.020 0.000 2.906 96 T HA 0.586 4.936 4.350 -0.001 0.000 0.295 96 T C -0.828 173.878 174.700 0.011 0.000 1.061 96 T CA -0.715 61.382 62.100 -0.005 0.000 1.000 96 T CB 1.138 70.001 68.868 -0.010 0.000 1.103 96 T HN 0.606 nan 8.240 nan 0.000 0.486 97 L N 2.425 123.669 121.223 0.035 0.000 2.275 97 L HA 0.545 4.885 4.340 -0.001 0.000 0.288 97 L C -0.622 176.315 176.870 0.112 0.000 1.046 97 L CA -0.393 54.495 54.840 0.080 0.000 0.805 97 L CB 0.673 42.797 42.059 0.108 0.000 1.193 97 L HN 0.731 nan 8.230 nan 0.000 0.426 98 N N 5.748 124.523 118.700 0.126 0.000 2.314 98 N HA 0.658 5.398 4.740 -0.001 0.000 0.294 98 N C -1.297 174.338 175.510 0.207 0.000 1.029 98 N CA -0.200 52.895 53.050 0.075 0.000 0.845 98 N CB 2.184 40.681 38.487 0.018 0.000 1.321 98 N HN 0.493 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.931 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574