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 3cc7_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.628 174.600 0.046 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 2 W N 3.877 125.174 121.300 -0.005 0.000 2.287 2 W HA 0.503 5.163 4.660 0.000 0.000 0.313 2 W C -0.734 175.779 176.519 -0.010 0.000 1.267 2 W CA -0.389 56.954 57.345 -0.005 0.000 1.201 2 W CB -0.038 29.421 29.460 -0.003 0.000 1.196 2 W HN 0.520 nan 8.180 nan 0.000 0.536 3 D N 2.144 122.685 120.400 0.236 0.000 2.329 3 D HA 0.095 4.735 4.640 0.000 0.000 0.246 3 D C 1.166 177.639 176.300 0.288 0.000 1.111 3 D CA -0.419 53.650 54.000 0.116 0.000 0.941 3 D CB 2.575 43.424 40.800 0.082 0.000 1.169 3 D HN 0.169 nan 8.370 nan 0.000 0.441 4 V N 0.885 120.885 119.914 0.143 0.000 2.331 4 V HA -0.040 4.080 4.120 0.000 0.000 0.242 4 V C 1.200 177.364 176.094 0.117 0.000 1.034 4 V CA 0.819 63.247 62.300 0.212 0.000 1.027 4 V CB -0.079 31.792 31.823 0.080 0.000 0.667 4 V HN 0.434 nan 8.190 nan 0.000 0.457 5 I N 0.642 121.228 120.570 0.027 0.000 2.325 5 I HA 0.159 4.329 4.170 0.000 0.000 0.291 5 I C 1.116 177.268 176.117 0.057 0.000 1.019 5 I CA 0.109 61.403 61.300 -0.010 0.000 1.302 5 I CB 1.190 39.121 38.000 -0.116 0.000 1.401 5 I HN 0.121 nan 8.210 nan 0.000 0.485 6 K N 4.256 124.690 120.400 0.057 0.000 2.029 6 K HA 0.059 4.379 4.320 0.000 0.000 0.205 6 K C -0.255 176.458 176.600 0.187 0.000 1.042 6 K CA 0.891 57.233 56.287 0.090 0.000 0.949 6 K CB 0.194 32.711 32.500 0.028 0.000 0.740 6 K HN 0.802 nan 8.250 nan 0.000 0.442 7 H N -3.193 116.000 119.070 0.205 0.000 3.005 7 H HA 0.307 4.863 4.556 0.000 0.000 0.311 7 H C -3.232 172.278 175.328 0.303 0.000 1.366 7 H CA -2.076 54.107 56.048 0.226 0.000 1.210 7 H CB 0.631 30.475 29.762 0.136 0.000 1.894 7 H HN -0.228 nan 8.280 nan 0.000 0.520 8 P HA 0.075 nan 4.420 nan 0.000 0.271 8 P C -0.669 176.741 177.300 0.182 0.000 1.216 8 P CA 0.018 63.197 63.100 0.133 0.000 0.776 8 P CB 0.328 32.049 31.700 0.036 0.000 0.881 9 H N 3.193 122.216 119.070 -0.079 0.000 2.690 9 H HA 0.294 4.850 4.556 0.000 0.000 0.289 9 H C -1.001 174.289 175.328 -0.063 0.000 1.089 9 H CA -0.371 55.672 56.048 -0.008 0.000 1.299 9 H CB 0.531 30.265 29.762 -0.046 0.000 1.405 9 H HN 0.102 nan 8.280 nan 0.000 0.463 10 V N 6.965 126.733 119.914 -0.243 0.000 2.293 10 V HA 0.375 4.495 4.120 0.000 0.000 0.275 10 V C -0.505 175.455 176.094 -0.223 0.000 1.021 10 V CA -0.010 62.178 62.300 -0.186 0.000 0.815 10 V CB 1.011 32.761 31.823 -0.121 0.000 1.025 10 V HN 0.945 nan 8.190 nan 0.000 0.448 11 T N 1.186 115.643 114.554 -0.161 0.000 2.865 11 T HA 0.489 4.839 4.350 0.000 0.000 0.294 11 T C 0.689 175.354 174.700 -0.057 0.000 1.119 11 T CA -0.430 61.605 62.100 -0.107 0.000 1.007 11 T CB 1.816 70.644 68.868 -0.066 0.000 1.225 11 T HN 0.460 nan 8.240 nan 0.000 0.515 12 E N 0.206 120.382 120.200 -0.040 0.000 2.085 12 E HA -0.182 4.168 4.350 0.000 0.000 0.194 12 E C 1.891 178.473 176.600 -0.030 0.000 0.994 12 E CA 1.175 57.553 56.400 -0.037 0.000 0.801 12 E CB -0.065 29.622 29.700 -0.021 0.000 0.743 12 E HN 0.646 nan 8.360 nan 0.000 0.453 13 K N 0.589 120.989 120.400 -0.001 0.000 2.148 13 K HA -0.108 4.212 4.320 0.000 0.000 0.204 13 K C 2.054 178.652 176.600 -0.004 0.000 1.050 13 K CA 1.011 57.304 56.287 0.010 0.000 0.942 13 K CB -0.026 32.494 32.500 0.034 0.000 0.724 13 K HN 0.076 nan 8.250 nan 0.000 0.446 14 A N 0.771 123.594 122.820 0.004 0.000 1.930 14 A HA -0.119 4.201 4.320 0.000 0.000 0.217 14 A C 2.018 179.552 177.584 -0.083 0.000 1.175 14 A CA 1.133 53.160 52.037 -0.017 0.000 0.627 14 A CB -0.288 18.722 19.000 0.017 0.000 0.815 14 A HN 0.234 nan 8.150 nan 0.000 0.443 15 M N 0.323 119.863 119.600 -0.101 0.000 2.132 15 M HA -0.083 4.397 4.480 0.000 0.000 0.263 15 M C 1.607 177.771 176.300 -0.227 0.000 1.065 15 M CA 1.141 56.349 55.300 -0.153 0.000 1.122 15 M CB -1.775 30.740 32.600 -0.142 0.000 1.365 15 M HN 0.363 nan 8.290 nan 0.000 0.411 16 N N 1.235 119.813 118.700 -0.203 0.000 2.149 16 N HA -0.164 4.576 4.740 0.000 0.000 0.188 16 N C 1.241 176.629 175.510 -0.203 0.000 1.019 16 N CA 1.407 54.292 53.050 -0.275 0.000 0.857 16 N CB -0.477 37.980 38.487 -0.049 0.000 0.997 16 N HN 0.337 nan 8.380 nan 0.000 0.426 17 D N 0.175 120.517 120.400 -0.097 0.000 2.178 17 D HA -0.069 4.571 4.640 0.000 0.000 0.202 17 D C 1.918 178.171 176.300 -0.078 0.000 0.974 17 D CA 0.427 54.400 54.000 -0.046 0.000 0.841 17 D CB -0.138 40.643 40.800 -0.032 0.000 0.953 17 D HN 0.275 nan 8.370 nan 0.000 0.478 18 M N 0.289 119.810 119.600 -0.133 0.000 2.156 18 M HA -0.130 4.350 4.480 0.000 0.000 0.264 18 M C 0.853 177.063 176.300 -0.150 0.000 1.067 18 M CA 1.429 56.650 55.300 -0.132 0.000 1.131 18 M CB 0.252 32.763 32.600 -0.148 0.000 1.368 18 M HN -0.196 nan 8.290 nan 0.000 0.416 19 D N 0.049 120.280 120.400 -0.282 0.000 2.091 19 D HA -0.080 4.560 4.640 0.000 0.000 0.199 19 D C 1.745 177.957 176.300 -0.147 0.000 0.980 19 D CA 1.616 55.408 54.000 -0.348 0.000 0.831 19 D CB -0.404 39.944 40.800 -0.753 0.000 0.987 19 D HN 0.477 nan 8.370 nan 0.000 0.460 20 F N 0.144 120.086 119.950 -0.013 0.000 2.619 20 F HA 0.166 4.693 4.527 0.000 0.000 0.293 20 F C 1.938 177.733 175.800 -0.008 0.000 1.119 20 F CA 0.147 58.142 58.000 -0.010 0.000 1.445 20 F CB 0.337 39.332 39.000 -0.008 0.000 1.119 20 F HN -0.186 nan 8.300 nan 0.000 0.573 21 Q N -0.395 119.486 119.800 0.134 0.000 2.149 21 Q HA 0.097 4.437 4.340 0.000 0.000 0.221 21 Q C -0.250 175.773 176.000 0.038 0.000 0.807 21 Q CA -0.175 55.676 55.803 0.081 0.000 1.000 21 Q CB 0.558 29.340 28.738 0.073 0.000 1.157 21 Q HN 0.156 nan 8.270 nan 0.000 0.487 22 N N 1.764 120.475 118.700 0.018 0.000 2.735 22 N HA -0.166 4.574 4.740 0.000 0.000 0.248 22 N C -1.467 174.039 175.510 -0.006 0.000 1.083 22 N CA 0.913 53.964 53.050 0.001 0.000 0.703 22 N CB -0.540 37.956 38.487 0.015 0.000 1.005 22 N HN 0.185 nan 8.380 nan 0.000 0.550 23 K N 0.236 120.623 120.400 -0.021 0.000 2.221 23 K HA 0.546 4.866 4.320 0.000 0.000 0.258 23 K C -0.311 176.246 176.600 -0.071 0.000 0.944 23 K CA -0.640 55.633 56.287 -0.024 0.000 0.823 23 K CB 1.521 34.014 32.500 -0.012 0.000 1.113 23 K HN 0.062 nan 8.250 nan 0.000 0.431 24 L N 2.986 124.162 121.223 -0.078 0.000 2.322 24 L HA 0.364 4.704 4.340 0.000 0.000 0.281 24 L C -0.314 176.388 176.870 -0.281 0.000 1.014 24 L CA -0.805 53.898 54.840 -0.228 0.000 0.815 24 L CB 1.802 43.708 42.059 -0.255 0.000 1.247 24 L HN 0.485 nan 8.230 nan 0.000 0.421 25 Q N 2.642 122.212 119.800 -0.384 0.000 2.245 25 Q HA 0.615 4.955 4.340 0.000 0.000 0.256 25 Q C -1.518 174.194 176.000 -0.480 0.000 0.942 25 Q CA -0.348 55.299 55.803 -0.261 0.000 0.896 25 Q CB 2.250 30.937 28.738 -0.085 0.000 1.272 25 Q HN 0.356 nan 8.270 nan 0.000 0.442 26 F N 0.030 119.985 119.950 0.008 0.000 2.588 26 F HA 0.571 5.098 4.527 0.000 0.000 0.310 26 F C -0.355 175.399 175.800 -0.078 0.000 1.082 26 F CA -1.125 56.871 58.000 -0.005 0.000 0.929 26 F CB 1.649 40.651 39.000 0.004 0.000 1.254 26 F HN 0.502 nan 8.300 nan 0.000 0.455 27 A N 2.513 125.349 122.820 0.026 0.000 2.279 27 A HA 0.693 5.013 4.320 0.000 0.000 0.306 27 A C -0.565 176.976 177.584 -0.071 0.000 1.300 27 A CA -0.481 51.467 52.037 -0.149 0.000 0.925 27 A CB 0.019 18.671 19.000 -0.579 0.000 1.152 27 A HN 0.772 nan 8.150 nan 0.000 0.544 28 V N 0.210 120.115 119.914 -0.015 0.000 3.103 28 V HA 0.544 4.664 4.120 0.000 0.000 0.318 28 V C 0.030 176.114 176.094 -0.016 0.000 1.114 28 V CA -1.147 61.157 62.300 0.007 0.000 1.020 28 V CB 1.559 33.399 31.823 0.028 0.000 1.085 28 V HN 0.750 nan 8.190 nan 0.000 0.446 29 D N 1.240 121.641 120.400 0.001 0.000 2.390 29 D HA 0.035 4.675 4.640 0.000 0.000 0.249 29 D C 0.581 176.766 176.300 -0.192 0.000 1.144 29 D CA 0.561 54.489 54.000 -0.120 0.000 0.880 29 D CB 1.623 42.322 40.800 -0.167 0.000 1.182 29 D HN 0.918 nan 8.370 nan 0.000 0.451 30 D N 2.342 122.610 120.400 -0.219 0.000 2.384 30 D HA -0.147 4.493 4.640 0.000 0.000 0.222 30 D C 1.150 177.316 176.300 -0.225 0.000 0.976 30 D CA 0.837 54.729 54.000 -0.180 0.000 0.915 30 D CB -0.004 40.712 40.800 -0.139 0.000 0.896 30 D HN 0.317 nan 8.370 nan 0.000 0.523 31 R N -0.018 120.231 120.500 -0.418 0.000 2.300 31 R HA 0.362 4.702 4.340 0.000 0.000 0.199 31 R C 0.373 176.606 176.300 -0.111 0.000 0.920 31 R CA 0.175 56.046 56.100 -0.381 0.000 1.046 31 R CB 0.468 30.311 30.300 -0.761 0.000 0.984 31 R HN 0.141 nan 8.270 nan 0.000 0.493 32 A N 1.799 124.591 122.820 -0.046 0.000 2.366 32 A HA 0.341 4.661 4.320 0.000 0.000 0.272 32 A C 0.458 178.094 177.584 0.087 0.000 1.135 32 A CA -0.473 51.670 52.037 0.178 0.000 0.804 32 A CB 0.558 19.700 19.000 0.237 0.000 1.064 32 A HN 0.272 nan 8.150 nan 0.000 0.499 33 S N 2.352 118.111 115.700 0.099 0.000 2.669 33 S HA 0.312 4.782 4.470 0.000 0.000 0.270 33 S C 0.879 175.506 174.600 0.045 0.000 1.225 33 S CA -0.308 57.925 58.200 0.056 0.000 0.991 33 S CB 0.865 64.097 63.200 0.053 0.000 0.987 33 S HN 0.654 nan 8.310 nan 0.000 0.552 34 K N 0.709 121.128 120.400 0.032 0.000 2.032 34 K HA -0.065 4.255 4.320 0.000 0.000 0.209 34 K C 2.282 178.898 176.600 0.026 0.000 1.048 34 K CA 1.532 57.836 56.287 0.027 0.000 0.927 34 K CB -1.029 31.485 32.500 0.022 0.000 0.712 34 K HN 0.810 nan 8.250 nan 0.000 0.441 35 G N 1.262 110.077 108.800 0.024 0.000 2.422 35 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 35 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 35 G C 1.161 176.070 174.900 0.015 0.000 1.146 35 G CA 0.784 45.895 45.100 0.018 0.000 0.769 35 G HN 0.341 nan 8.290 nan 0.000 0.547 36 E N -0.084 120.132 120.200 0.027 0.000 2.106 36 E HA -0.056 4.294 4.350 0.000 0.000 0.192 36 E C 2.705 179.313 176.600 0.014 0.000 0.984 36 E CA 0.760 57.175 56.400 0.024 0.000 0.806 36 E CB -0.059 29.680 29.700 0.065 0.000 0.750 36 E HN 0.324 nan 8.360 nan 0.000 0.458 37 V N 1.452 121.378 119.914 0.020 0.000 2.427 37 V HA -0.250 3.870 4.120 0.000 0.000 0.248 37 V C 2.335 178.415 176.094 -0.024 0.000 1.051 37 V CA 1.748 64.044 62.300 -0.005 0.000 1.048 37 V CB -0.682 31.149 31.823 0.013 0.000 0.666 37 V HN 0.297 nan 8.190 nan 0.000 0.456 38 A N 0.195 123.015 122.820 0.000 0.000 1.877 38 A HA -0.254 4.066 4.320 0.000 0.000 0.216 38 A C 2.005 179.587 177.584 -0.003 0.000 1.186 38 A CA 2.118 54.160 52.037 0.007 0.000 0.620 38 A CB -0.685 18.324 19.000 0.015 0.000 0.822 38 A HN 0.528 nan 8.150 nan 0.000 0.443 39 D N 0.154 120.547 120.400 -0.011 0.000 2.092 39 D HA -0.094 4.546 4.640 0.000 0.000 0.193 39 D C 2.283 178.561 176.300 -0.037 0.000 0.994 39 D CA 1.771 55.758 54.000 -0.021 0.000 0.828 39 D CB -0.698 40.086 40.800 -0.026 0.000 0.963 39 D HN 0.408 nan 8.370 nan 0.000 0.450 40 A N 0.689 123.476 122.820 -0.055 0.000 1.917 40 A HA -0.191 4.129 4.320 0.000 0.000 0.219 40 A C 2.559 180.087 177.584 -0.094 0.000 1.182 40 A CA 1.702 53.687 52.037 -0.086 0.000 0.633 40 A CB -0.842 18.100 19.000 -0.097 0.000 0.819 40 A HN 0.173 nan 8.150 nan 0.000 0.448 41 V N -0.090 119.782 119.914 -0.070 0.000 2.358 41 V HA -0.249 3.871 4.120 0.000 0.000 0.246 41 V C 2.390 178.561 176.094 0.128 0.000 1.047 41 V CA 2.209 64.527 62.300 0.030 0.000 1.035 41 V CB -0.851 30.972 31.823 0.001 0.000 0.658 41 V HN 0.641 nan 8.190 nan 0.000 0.452 42 E N -0.042 120.192 120.200 0.057 0.000 2.110 42 E HA -0.230 4.120 4.350 0.000 0.000 0.193 42 E C 2.224 178.838 176.600 0.024 0.000 0.988 42 E CA 1.411 57.846 56.400 0.057 0.000 0.804 42 E CB -0.110 29.608 29.700 0.030 0.000 0.745 42 E HN 0.695 nan 8.360 nan 0.000 0.458 43 E N 0.447 120.634 120.200 -0.022 0.000 2.107 43 E HA -0.139 4.212 4.350 0.000 0.000 0.191 43 E C 2.174 178.706 176.600 -0.113 0.000 0.982 43 E CA 0.544 56.909 56.400 -0.057 0.000 0.809 43 E CB 0.104 29.763 29.700 -0.069 0.000 0.756 43 E HN 0.103 nan 8.360 nan 0.000 0.459 44 Q N -0.637 119.047 119.800 -0.194 0.000 2.245 44 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 44 Q C 0.783 176.404 176.000 -0.632 0.000 0.955 44 Q CA 1.186 56.718 55.803 -0.452 0.000 0.870 44 Q CB 0.349 28.691 28.738 -0.661 0.000 0.945 44 Q HN 0.473 nan 8.270 nan 0.000 0.461 45 Y N -1.112 119.190 120.300 0.003 0.000 2.527 45 Y HA 0.135 4.685 4.550 0.000 0.000 0.247 45 Y C -0.156 175.757 175.900 0.021 0.000 1.138 45 Y CA -0.501 57.615 58.100 0.027 0.000 1.228 45 Y CB 0.871 39.366 38.460 0.058 0.000 1.252 45 Y HN -0.001 nan 8.280 nan 0.000 0.531 46 D N 1.332 121.795 120.400 0.105 0.000 2.828 46 D HA -0.126 4.514 4.640 0.000 0.000 0.241 46 D C -0.800 175.553 176.300 0.088 0.000 1.142 46 D CA 0.968 55.010 54.000 0.070 0.000 0.755 46 D CB -0.862 39.967 40.800 0.048 0.000 1.014 46 D HN 0.226 nan 8.370 nan 0.000 0.420 47 V N -2.240 117.732 119.914 0.096 0.000 3.156 47 V HA 0.885 5.005 4.120 0.000 0.000 0.310 47 V C 0.219 176.350 176.094 0.061 0.000 1.234 47 V CA -0.501 61.848 62.300 0.081 0.000 1.065 47 V CB 2.324 34.207 31.823 0.100 0.000 1.088 47 V HN 0.121 nan 8.190 nan 0.000 0.451 48 T N 1.181 115.765 114.554 0.049 0.000 2.786 48 T HA 0.628 4.978 4.350 0.000 0.000 0.283 48 T C -0.532 174.193 174.700 0.041 0.000 0.992 48 T CA -0.262 61.862 62.100 0.039 0.000 0.954 48 T CB 1.284 70.170 68.868 0.030 0.000 0.934 48 T HN 0.705 nan 8.240 nan 0.000 0.440 49 V N 4.408 124.346 119.914 0.040 0.000 2.432 49 V HA 0.224 4.344 4.120 0.000 0.000 0.275 49 V C 1.006 177.120 176.094 0.032 0.000 1.043 49 V CA -0.328 61.997 62.300 0.042 0.000 0.925 49 V CB 1.362 33.212 31.823 0.045 0.000 0.985 49 V HN 0.835 nan 8.190 nan 0.000 0.466 50 E N 2.722 122.941 120.200 0.032 0.000 2.079 50 E HA 0.072 4.422 4.350 0.000 0.000 0.191 50 E C 0.591 177.206 176.600 0.025 0.000 0.961 50 E CA 0.583 56.998 56.400 0.026 0.000 0.823 50 E CB 0.467 30.181 29.700 0.024 0.000 0.789 50 E HN 0.749 nan 8.360 nan 0.000 0.459 51 Q N -0.041 119.776 119.800 0.029 0.000 2.416 51 Q HA 0.482 4.822 4.340 0.000 0.000 0.281 51 Q C -1.792 174.228 176.000 0.034 0.000 1.067 51 Q CA -0.537 55.282 55.803 0.027 0.000 0.809 51 Q CB 2.619 31.371 28.738 0.023 0.000 1.418 51 Q HN -0.128 nan 8.270 nan 0.000 0.411 52 V N 3.038 122.971 119.914 0.032 0.000 2.577 52 V HA 0.490 4.610 4.120 0.000 0.000 0.303 52 V C -0.880 175.231 176.094 0.028 0.000 1.042 52 V CA -0.804 61.518 62.300 0.037 0.000 0.872 52 V CB 1.967 33.813 31.823 0.038 0.000 0.998 52 V HN 0.765 nan 8.190 nan 0.000 0.423 53 N N 2.454 121.170 118.700 0.027 0.000 2.372 53 N HA 0.634 5.374 4.740 0.000 0.000 0.285 53 N C -0.531 174.986 175.510 0.011 0.000 1.008 53 N CA -0.319 52.740 53.050 0.015 0.000 0.880 53 N CB 2.805 41.298 38.487 0.010 0.000 1.239 53 N HN 0.824 nan 8.380 nan 0.000 0.484 54 T N -0.865 113.692 114.554 0.005 0.000 2.942 54 T HA 0.495 4.845 4.350 0.000 0.000 0.289 54 T C -0.555 174.136 174.700 -0.015 0.000 1.044 54 T CA -0.753 61.345 62.100 -0.003 0.000 1.023 54 T CB 2.672 71.540 68.868 0.001 0.000 1.123 54 T HN 0.488 nan 8.240 nan 0.000 0.512 55 Q N 0.974 120.758 119.800 -0.027 0.000 2.320 55 Q HA 0.272 4.612 4.340 0.000 0.000 0.272 55 Q C -1.742 174.235 176.000 -0.038 0.000 1.023 55 Q CA -0.751 55.032 55.803 -0.033 0.000 0.855 55 Q CB 1.795 30.508 28.738 -0.042 0.000 1.367 55 Q HN 0.718 nan 8.270 nan 0.000 0.406 56 N N 2.585 121.265 118.700 -0.033 0.000 2.437 56 N HA 0.205 4.945 4.740 0.000 0.000 0.243 56 N C -0.891 174.601 175.510 -0.031 0.000 1.041 56 N CA 0.139 53.168 53.050 -0.034 0.000 0.940 56 N CB 1.478 39.946 38.487 -0.031 0.000 1.133 56 N HN 0.534 nan 8.380 nan 0.000 0.506 57 T N 2.126 116.660 114.554 -0.034 0.000 2.860 57 T HA 0.090 4.440 4.350 0.000 0.000 0.299 57 T C 1.743 176.435 174.700 -0.012 0.000 1.045 57 T CA -0.194 61.891 62.100 -0.025 0.000 1.071 57 T CB 0.688 69.539 68.868 -0.027 0.000 0.985 57 T HN 0.233 nan 8.240 nan 0.000 0.537 58 M N 1.895 121.493 119.600 -0.004 0.000 2.704 58 M HA 0.081 4.561 4.480 0.000 0.000 0.215 58 M C 0.106 176.411 176.300 0.009 0.000 1.156 58 M CA 0.464 55.764 55.300 0.001 0.000 1.002 58 M CB -1.308 31.294 32.600 0.003 0.000 1.781 58 M HN 0.497 nan 8.290 nan 0.000 0.486 59 D N -0.949 119.458 120.400 0.012 0.000 2.469 59 D HA 0.312 4.952 4.640 0.000 0.000 0.213 59 D C 1.434 177.743 176.300 0.016 0.000 1.135 59 D CA 0.755 54.769 54.000 0.024 0.000 0.834 59 D CB 0.693 41.521 40.800 0.047 0.000 1.009 59 D HN 0.453 nan 8.370 nan 0.000 0.507 60 G N 0.560 109.361 108.800 0.002 0.000 2.199 60 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 60 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 60 G C 0.272 175.162 174.900 -0.017 0.000 0.982 60 G CA 0.009 45.103 45.100 -0.009 0.000 0.632 60 G HN 0.366 nan 8.290 nan 0.000 0.529 61 E N -0.147 120.048 120.200 -0.008 0.000 2.239 61 E HA 0.576 4.926 4.350 0.000 0.000 0.261 61 E C -0.219 176.361 176.600 -0.034 0.000 1.016 61 E CA -0.876 55.514 56.400 -0.017 0.000 0.882 61 E CB 1.465 31.172 29.700 0.013 0.000 1.190 61 E HN 0.185 nan 8.360 nan 0.000 0.415 62 K N 1.681 122.054 120.400 -0.045 0.000 2.235 62 K HA 0.212 4.532 4.320 0.000 0.000 0.266 62 K C -0.939 175.630 176.600 -0.051 0.000 0.980 62 K CA -0.504 55.754 56.287 -0.048 0.000 0.849 62 K CB 1.116 33.586 32.500 -0.049 0.000 1.098 62 K HN 0.277 nan 8.250 nan 0.000 0.445 63 K N 2.736 123.093 120.400 -0.071 0.000 2.159 63 K HA 0.491 4.811 4.320 0.000 0.000 0.266 63 K C -1.518 175.053 176.600 -0.049 0.000 0.975 63 K CA -0.595 55.630 56.287 -0.105 0.000 0.865 63 K CB 1.599 33.964 32.500 -0.225 0.000 1.087 63 K HN 0.642 nan 8.250 nan 0.000 0.446 64 A N 3.554 126.377 122.820 0.006 0.000 2.330 64 A HA 0.480 4.800 4.320 0.000 0.000 0.313 64 A C -1.179 176.449 177.584 0.073 0.000 1.124 64 A CA -0.757 51.315 52.037 0.058 0.000 0.774 64 A CB 1.438 20.506 19.000 0.113 0.000 1.198 64 A HN 0.465 nan 8.150 nan 0.000 0.465 65 V N 3.724 123.663 119.914 0.043 0.000 2.311 65 V HA 0.326 4.446 4.120 0.000 0.000 0.275 65 V C -0.290 175.841 176.094 0.062 0.000 1.022 65 V CA -0.421 61.897 62.300 0.031 0.000 0.830 65 V CB 0.967 32.791 31.823 0.002 0.000 1.012 65 V HN 0.604 nan 8.190 nan 0.000 0.452 66 V N 5.582 125.556 119.914 0.100 0.000 2.370 66 V HA 0.473 4.593 4.120 0.000 0.000 0.283 66 V C 0.318 176.454 176.094 0.070 0.000 1.023 66 V CA -0.704 61.663 62.300 0.112 0.000 0.857 66 V CB 1.480 33.429 31.823 0.210 0.000 0.985 66 V HN 0.816 nan 8.190 nan 0.000 0.443 67 R N 4.601 125.132 120.500 0.051 0.000 2.265 67 R HA 0.609 4.949 4.340 0.000 0.000 0.319 67 R C -0.853 175.470 176.300 0.038 0.000 1.006 67 R CA -0.537 55.584 56.100 0.035 0.000 0.880 67 R CB 0.797 31.114 30.300 0.029 0.000 1.077 67 R HN 0.686 nan 8.270 nan 0.000 0.454 68 L N 2.501 123.743 121.223 0.032 0.000 2.421 68 L HA 0.321 4.661 4.340 0.000 0.000 0.263 68 L C 0.784 177.671 176.870 0.027 0.000 1.122 68 L CA -0.688 54.171 54.840 0.032 0.000 0.804 68 L CB 1.533 43.607 42.059 0.026 0.000 1.150 68 L HN 0.753 nan 8.230 nan 0.000 0.457 69 S N -0.455 115.262 115.700 0.028 0.000 2.589 69 S HA 0.054 4.524 4.470 0.000 0.000 0.265 69 S C 0.718 175.331 174.600 0.021 0.000 1.342 69 S CA -0.546 57.668 58.200 0.024 0.000 1.005 69 S CB 0.721 63.935 63.200 0.023 0.000 0.909 69 S HN 0.671 nan 8.310 nan 0.000 0.555 70 E N 0.509 120.721 120.200 0.020 0.000 2.333 70 E HA -0.149 4.201 4.350 0.000 0.000 0.198 70 E C 0.925 177.535 176.600 0.018 0.000 1.007 70 E CA 1.117 57.529 56.400 0.018 0.000 0.845 70 E CB -0.171 29.539 29.700 0.017 0.000 0.766 70 E HN 0.624 nan 8.360 nan 0.000 0.507 71 D N 1.085 121.496 120.400 0.019 0.000 2.149 71 D HA -0.060 4.580 4.640 0.000 0.000 0.201 71 D C 0.390 176.702 176.300 0.020 0.000 0.972 71 D CA 0.882 54.893 54.000 0.019 0.000 0.835 71 D CB -0.069 40.743 40.800 0.019 0.000 0.966 71 D HN 0.174 nan 8.370 nan 0.000 0.476 72 D N 0.940 121.353 120.400 0.022 0.000 2.253 72 D HA 0.199 4.839 4.640 0.000 0.000 0.249 72 D C -0.577 175.732 176.300 0.015 0.000 1.049 72 D CA -0.182 53.831 54.000 0.022 0.000 0.929 72 D CB 1.679 42.496 40.800 0.029 0.000 1.176 72 D HN -0.104 nan 8.370 nan 0.000 0.437 73 D N -0.230 120.176 120.400 0.010 0.000 2.453 73 D HA 0.376 5.016 4.640 0.000 0.000 0.238 73 D C 0.790 177.081 176.300 -0.015 0.000 1.088 73 D CA -0.661 53.340 54.000 0.001 0.000 0.854 73 D CB 1.349 42.151 40.800 0.003 0.000 1.076 73 D HN 0.303 nan 8.370 nan 0.000 0.533 74 A N 3.652 126.456 122.820 -0.026 0.000 1.915 74 A HA -0.337 3.983 4.320 0.000 0.000 0.220 74 A C 1.864 179.406 177.584 -0.070 0.000 1.198 74 A CA 1.891 53.895 52.037 -0.055 0.000 0.647 74 A CB -0.608 18.356 19.000 -0.061 0.000 0.825 74 A HN 0.756 nan 8.150 nan 0.000 0.456 75 Q N -0.882 118.883 119.800 -0.058 0.000 2.061 75 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 75 Q C 2.021 177.996 176.000 -0.042 0.000 0.984 75 Q CA 1.694 57.461 55.803 -0.059 0.000 0.846 75 Q CB -0.260 28.448 28.738 -0.051 0.000 0.902 75 Q HN 0.794 nan 8.270 nan 0.000 0.421 76 E N 0.005 120.190 120.200 -0.025 0.000 2.204 76 E HA -0.133 4.217 4.350 0.000 0.000 0.194 76 E C 1.984 178.582 176.600 -0.004 0.000 0.989 76 E CA 1.018 57.412 56.400 -0.009 0.000 0.824 76 E CB 0.157 29.858 29.700 0.002 0.000 0.756 76 E HN 0.159 nan 8.360 nan 0.000 0.477 77 V N 0.971 120.871 119.914 -0.022 0.000 2.407 77 V HA -0.155 3.965 4.120 0.000 0.000 0.245 77 V C 2.271 178.336 176.094 -0.049 0.000 1.041 77 V CA 1.656 63.940 62.300 -0.027 0.000 1.040 77 V CB -0.489 31.282 31.823 -0.088 0.000 0.671 77 V HN 0.272 nan 8.190 nan 0.000 0.455 78 A N 0.871 123.639 122.820 -0.086 0.000 2.015 78 A HA -0.160 4.160 4.320 0.000 0.000 0.219 78 A C 2.527 180.094 177.584 -0.028 0.000 1.163 78 A CA 1.910 53.898 52.037 -0.083 0.000 0.646 78 A CB -0.598 18.331 19.000 -0.118 0.000 0.806 78 A HN 0.664 nan 8.150 nan 0.000 0.448 79 S N 1.140 116.829 115.700 -0.019 0.000 2.368 79 S HA -0.227 4.243 4.470 0.000 0.000 0.224 79 S C 2.027 176.638 174.600 0.019 0.000 1.029 79 S CA 1.125 59.323 58.200 -0.004 0.000 0.988 79 S CB -0.578 62.618 63.200 -0.007 0.000 0.838 79 S HN 0.776 nan 8.310 nan 0.000 0.462 80 R N 1.469 121.992 120.500 0.038 0.000 2.189 80 R HA 0.125 4.465 4.340 0.000 0.000 0.218 80 R C 0.890 177.238 176.300 0.079 0.000 1.074 80 R CA 0.766 56.901 56.100 0.057 0.000 0.991 80 R CB -0.994 29.349 30.300 0.071 0.000 0.883 80 R HN 0.636 nan 8.270 nan 0.000 0.457 81 I N 0.000 120.629 120.570 0.098 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.377 61.300 0.128 0.000 0.000 81 I CB 0.000 38.152 38.000 0.254 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000