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 1is7_1_O DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.352 55.300 0.086 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 P HA 0.044 nan 4.420 nan 0.000 0.224 2 P C -0.277 177.006 177.300 -0.028 0.000 1.157 2 P CA 1.130 64.160 63.100 -0.117 0.000 0.799 2 P CB 0.381 31.990 31.700 -0.151 0.000 0.809 3 Y N -0.206 120.265 120.300 0.285 0.000 2.387 3 Y HA 0.516 5.066 4.550 -0.000 0.000 0.330 3 Y C 0.282 176.309 175.900 0.212 0.000 1.133 3 Y CA -1.092 57.178 58.100 0.283 0.000 1.152 3 Y CB 1.488 40.066 38.460 0.196 0.000 1.215 3 Y HN -0.231 nan 8.280 nan 0.000 0.466 4 L N 3.416 124.849 121.223 0.349 0.000 2.445 4 L HA 0.639 4.979 4.340 -0.000 0.000 0.262 4 L C -1.852 175.093 176.870 0.125 0.000 0.974 4 L CA -0.603 54.310 54.840 0.122 0.000 0.822 4 L CB 1.995 43.947 42.059 -0.178 0.000 1.339 4 L HN 0.533 nan 8.230 nan 0.000 0.409 5 L N 5.680 126.956 121.223 0.088 0.000 2.381 5 L HA 0.695 5.035 4.340 -0.000 0.000 0.274 5 L C -0.615 176.319 176.870 0.107 0.000 0.988 5 L CA -0.627 54.278 54.840 0.109 0.000 0.824 5 L CB 1.833 43.947 42.059 0.091 0.000 1.263 5 L HN 0.633 nan 8.230 nan 0.000 0.410 6 I N 0.467 121.137 120.570 0.166 0.000 2.934 6 I HA 0.952 5.122 4.170 -0.000 0.000 0.306 6 I C -0.379 175.922 176.117 0.306 0.000 1.110 6 I CA -0.418 60.989 61.300 0.178 0.000 1.019 6 I CB 2.462 40.522 38.000 0.100 0.000 1.227 6 I HN 0.645 nan 8.210 nan 0.000 0.434 7 S N 1.725 117.593 115.700 0.279 0.000 2.587 7 S HA 0.747 5.217 4.470 -0.000 0.000 0.269 7 S C -0.836 173.928 174.600 0.273 0.000 1.154 7 S CA -0.521 57.871 58.200 0.319 0.000 0.824 7 S CB 1.875 65.176 63.200 0.169 0.000 1.118 7 S HN 1.050 nan 8.310 nan 0.000 0.462 8 T N 0.028 114.748 114.554 0.275 0.000 2.841 8 T HA 0.640 4.990 4.350 -0.000 0.000 0.296 8 T C -1.941 172.835 174.700 0.126 0.000 1.166 8 T CA -0.427 61.792 62.100 0.198 0.000 1.007 8 T CB 1.969 70.981 68.868 0.240 0.000 1.253 8 T HN 0.758 nan 8.240 nan 0.000 0.511 9 Q N 1.270 121.124 119.800 0.088 0.000 2.433 9 Q HA 0.612 4.952 4.340 -0.000 0.000 0.279 9 Q C 0.632 176.659 176.000 0.044 0.000 1.105 9 Q CA -0.843 54.992 55.803 0.053 0.000 0.815 9 Q CB 2.542 31.302 28.738 0.036 0.000 1.403 9 Q HN 0.802 nan 8.270 nan 0.000 0.435 10 I N -1.549 119.038 120.570 0.029 0.000 4.352 10 I HA -0.425 3.745 4.170 -0.000 0.000 0.074 10 I C 0.236 176.372 176.117 0.031 0.000 0.580 10 I CA 1.613 62.926 61.300 0.023 0.000 1.060 10 I CB -0.693 37.319 38.000 0.019 0.000 0.947 10 I HN 0.545 nan 8.210 nan 0.000 0.174 11 R N 0.593 121.120 120.500 0.045 0.000 2.673 11 R HA 0.514 4.853 4.340 -0.000 0.000 0.281 11 R C 0.410 176.759 176.300 0.082 0.000 0.991 11 R CA -0.336 55.796 56.100 0.053 0.000 0.896 11 R CB 1.688 32.012 30.300 0.041 0.000 1.201 11 R HN 0.428 nan 8.270 nan 0.000 0.457 12 M N 0.355 120.014 119.600 0.099 0.000 2.435 12 M HA 0.099 4.579 4.480 -0.000 0.000 0.265 12 M C 0.820 177.182 176.300 0.103 0.000 1.104 12 M CA 1.076 56.466 55.300 0.149 0.000 1.140 12 M CB 0.088 32.806 32.600 0.198 0.000 1.372 12 M HN 0.285 nan 8.290 nan 0.000 0.456 13 E N 1.678 121.920 120.200 0.070 0.000 2.512 13 E HA 0.128 4.478 4.350 -0.000 0.000 0.195 13 E C 0.359 176.980 176.600 0.036 0.000 1.083 13 E CA 0.211 56.639 56.400 0.046 0.000 0.873 13 E CB -0.078 29.644 29.700 0.037 0.000 0.897 13 E HN 0.420 nan 8.360 nan 0.000 0.514 14 V N -0.726 119.214 119.914 0.043 0.000 3.147 14 V HA 0.642 4.762 4.120 -0.000 0.000 0.306 14 V C -0.042 176.080 176.094 0.046 0.000 1.209 14 V CA -0.289 62.032 62.300 0.036 0.000 1.023 14 V CB 1.973 33.815 31.823 0.032 0.000 1.059 14 V HN 0.169 nan 8.190 nan 0.000 0.435 15 G N 3.155 111.981 108.800 0.044 0.000 2.509 15 G HA2 0.631 4.591 3.960 -0.000 0.000 0.269 15 G HA3 0.631 4.591 3.960 -0.000 0.000 0.269 15 G C -2.409 172.523 174.900 0.053 0.000 1.416 15 G CA -0.915 44.219 45.100 0.057 0.000 1.052 15 G HN 0.734 nan 8.290 nan 0.000 0.542 16 P HA 0.254 nan 4.420 nan 0.000 0.273 16 P C -0.749 176.615 177.300 0.106 0.000 1.250 16 P CA 0.104 63.263 63.100 0.099 0.000 0.793 16 P CB 0.876 32.628 31.700 0.087 0.000 1.011 17 T N 1.956 116.590 114.554 0.133 0.000 2.812 17 T HA 0.379 4.729 4.350 -0.000 0.000 0.282 17 T C 0.163 174.959 174.700 0.160 0.000 0.990 17 T CA -0.500 61.674 62.100 0.123 0.000 0.960 17 T CB 0.619 69.525 68.868 0.063 0.000 0.948 17 T HN 0.232 nan 8.240 nan 0.000 0.438 18 M N 3.743 123.441 119.600 0.165 0.000 2.162 18 M HA 0.224 4.704 4.480 -0.000 0.000 0.356 18 M C 1.183 177.574 176.300 0.152 0.000 1.303 18 M CA -0.273 55.138 55.300 0.186 0.000 1.116 18 M CB 0.827 33.529 32.600 0.171 0.000 1.632 18 M HN 0.584 nan 8.290 nan 0.000 0.469 19 V N 0.209 120.215 119.914 0.153 0.000 3.556 19 V HA 0.661 4.781 4.120 -0.000 0.000 0.287 19 V C 0.503 176.648 176.094 0.085 0.000 1.422 19 V CA 0.392 62.741 62.300 0.081 0.000 1.038 19 V CB 0.326 32.160 31.823 0.019 0.000 0.850 19 V HN 0.888 nan 8.190 nan 0.000 0.437 20 G N 0.488 109.403 108.800 0.192 0.000 2.523 20 G HA2 0.518 4.478 3.960 -0.000 0.000 0.291 20 G HA3 0.518 4.478 3.960 -0.000 0.000 0.291 20 G C -1.999 173.106 174.900 0.340 0.000 1.450 20 G CA 0.018 45.252 45.100 0.222 0.000 0.790 20 G HN 0.301 nan 8.290 nan 0.000 0.496 21 D N -1.089 119.488 120.400 0.294 0.000 2.616 21 D HA 0.275 4.914 4.640 -0.000 0.000 0.260 21 D C 0.807 177.272 176.300 0.275 0.000 1.158 21 D CA -0.564 53.585 54.000 0.250 0.000 1.085 21 D CB 2.068 42.951 40.800 0.139 0.000 1.222 21 D HN 0.480 nan 8.370 nan 0.000 0.626 22 E N -1.005 119.255 120.200 0.100 0.000 2.160 22 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 22 E C 0.599 177.160 176.600 -0.065 0.000 0.991 22 E CA 1.055 57.433 56.400 -0.037 0.000 0.810 22 E CB 0.029 29.608 29.700 -0.202 0.000 0.742 22 E HN 0.356 nan 8.360 nan 0.000 0.466 23 H N -0.033 119.138 119.070 0.167 0.000 2.605 23 H HA 0.291 4.846 4.556 -0.000 0.000 0.308 23 H C -0.258 175.133 175.328 0.104 0.000 1.080 23 H CA -0.123 55.995 56.048 0.118 0.000 1.119 23 H CB 0.176 29.992 29.762 0.089 0.000 1.479 23 H HN -0.065 nan 8.280 nan 0.000 0.537 24 S N 0.825 116.640 115.700 0.191 0.000 2.632 24 S HA -0.003 4.467 4.470 -0.000 0.000 0.271 24 S C 0.428 175.025 174.600 -0.005 0.000 1.260 24 S CA -0.729 57.513 58.200 0.070 0.000 1.010 24 S CB 1.593 64.781 63.200 -0.021 0.000 0.965 24 S HN 0.382 nan 8.310 nan 0.000 0.534 25 D N 1.781 122.164 120.400 -0.028 0.000 2.389 25 D HA 0.072 4.712 4.640 -0.000 0.000 0.263 25 D C -1.710 174.518 176.300 -0.119 0.000 1.255 25 D CA -1.493 52.486 54.000 -0.035 0.000 0.914 25 D CB 0.967 41.767 40.800 -0.001 0.000 1.116 25 D HN 0.079 nan 8.370 nan 0.000 0.502 26 P HA -0.137 nan 4.420 nan 0.000 0.216 26 P C 0.898 178.134 177.300 -0.106 0.000 1.150 26 P CA 1.129 64.162 63.100 -0.112 0.000 0.837 26 P CB 0.335 32.019 31.700 -0.026 0.000 0.786 27 E N -0.797 119.365 120.200 -0.064 0.000 2.028 27 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 27 E C 1.918 178.480 176.600 -0.063 0.000 0.988 27 E CA 0.786 57.157 56.400 -0.048 0.000 0.799 27 E CB -0.839 28.847 29.700 -0.023 0.000 0.755 27 E HN 0.109 nan 8.360 nan 0.000 0.447 28 L N 1.003 122.187 121.223 -0.064 0.000 2.042 28 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 28 L C 2.160 178.951 176.870 -0.131 0.000 1.076 28 L CA 1.665 56.465 54.840 -0.066 0.000 0.749 28 L CB -0.328 41.705 42.059 -0.042 0.000 0.893 28 L HN 0.127 nan 8.230 nan 0.000 0.432 29 M N -1.005 118.461 119.600 -0.223 0.000 2.117 29 M HA -0.245 4.235 4.480 -0.000 0.000 0.262 29 M C 2.313 178.508 176.300 -0.174 0.000 1.065 29 M CA 1.708 56.822 55.300 -0.311 0.000 1.114 29 M CB -1.358 30.820 32.600 -0.704 0.000 1.361 29 M HN 0.491 nan 8.290 nan 0.000 0.408 30 Q N 0.153 119.877 119.800 -0.127 0.000 2.124 30 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 30 Q C 1.987 177.953 176.000 -0.057 0.000 0.977 30 Q CA 1.398 57.159 55.803 -0.070 0.000 0.850 30 Q CB 0.056 28.765 28.738 -0.048 0.000 0.901 30 Q HN 0.586 nan 8.270 nan 0.000 0.429 31 Q N -0.137 119.629 119.800 -0.057 0.000 2.170 31 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 31 Q C 1.936 177.909 176.000 -0.046 0.000 0.976 31 Q CA 1.037 56.815 55.803 -0.041 0.000 0.858 31 Q CB 0.054 28.774 28.738 -0.029 0.000 0.907 31 Q HN 0.421 nan 8.270 nan 0.000 0.433 32 L N -1.010 120.174 121.223 -0.065 0.000 2.492 32 L HA 0.108 4.447 4.340 -0.000 0.000 0.223 32 L C 1.066 177.901 176.870 -0.057 0.000 1.132 32 L CA 0.393 55.195 54.840 -0.064 0.000 0.850 32 L CB -0.048 41.961 42.059 -0.082 0.000 0.966 32 L HN 0.402 nan 8.230 nan 0.000 0.454 33 G N 0.706 109.471 108.800 -0.058 0.000 2.182 33 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 33 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 33 G C 0.279 175.134 174.900 -0.074 0.000 1.042 33 G CA 0.083 45.151 45.100 -0.054 0.000 0.775 33 G HN 0.479 nan 8.290 nan 0.000 0.501 34 A N -0.056 122.720 122.820 -0.073 0.000 2.401 34 A HA 0.785 5.105 4.320 -0.000 0.000 0.259 34 A C 0.845 178.387 177.584 -0.071 0.000 1.103 34 A CA 0.745 52.733 52.037 -0.082 0.000 0.789 34 A CB 0.636 19.629 19.000 -0.011 0.000 1.035 34 A HN 1.005 nan 8.150 nan 0.000 0.491 35 S N 0.817 116.321 115.700 -0.326 0.000 2.672 35 S HA 0.530 5.000 4.470 -0.000 0.000 0.276 35 S C 0.040 174.510 174.600 -0.217 0.000 1.207 35 S CA -0.654 57.348 58.200 -0.330 0.000 1.002 35 S CB 1.164 63.998 63.200 -0.610 0.000 0.998 35 S HN 0.723 nan 8.310 nan 0.000 0.542 36 K N 0.915 121.239 120.400 -0.126 0.000 2.318 36 K HA 0.626 4.946 4.320 -0.000 0.000 0.249 36 K C -0.799 175.807 176.600 0.011 0.000 0.942 36 K CA -0.801 55.346 56.287 -0.232 0.000 0.808 36 K CB 1.120 33.352 32.500 -0.447 0.000 1.189 36 K HN 0.843 nan 8.250 nan 0.000 0.428 37 R N 1.595 122.134 120.500 0.066 0.000 2.728 37 R HA 0.376 4.716 4.340 -0.000 0.000 0.274 37 R C -1.796 174.465 176.300 -0.066 0.000 1.030 37 R CA -1.138 55.011 56.100 0.081 0.000 0.876 37 R CB 1.243 31.606 30.300 0.105 0.000 1.259 37 R HN 0.572 nan 8.270 nan 0.000 0.468 38 R N 2.189 122.542 120.500 -0.245 0.000 2.467 38 R HA 0.311 4.651 4.340 -0.000 0.000 0.299 38 R C -1.069 174.998 176.300 -0.389 0.000 1.120 38 R CA -0.609 55.168 56.100 -0.538 0.000 0.940 38 R CB 1.884 31.599 30.300 -0.974 0.000 1.161 38 R HN 0.468 nan 8.270 nan 0.000 0.506 39 V N 5.373 125.057 119.914 -0.383 0.000 2.673 39 V HA -0.036 4.084 4.120 -0.000 0.000 0.303 39 V C 1.234 177.165 176.094 -0.272 0.000 1.046 39 V CA 0.033 62.163 62.300 -0.284 0.000 1.126 39 V CB 0.741 32.406 31.823 -0.263 0.000 0.934 39 V HN 0.743 nan 8.190 nan 0.000 0.487 40 L N 4.684 125.794 121.223 -0.187 0.000 2.615 40 L HA 0.210 4.550 4.340 -0.000 0.000 0.284 40 L C 1.414 178.195 176.870 -0.148 0.000 1.237 40 L CA 1.494 56.244 54.840 -0.151 0.000 0.905 40 L CB 0.024 42.020 42.059 -0.105 0.000 1.149 40 L HN 1.071 nan 8.230 nan 0.000 0.499 41 G N 2.929 111.647 108.800 -0.137 0.000 2.268 41 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.240 41 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.240 41 G C 0.328 175.153 174.900 -0.124 0.000 1.010 41 G CA 0.210 45.246 45.100 -0.106 0.000 0.618 41 G HN 0.684 nan 8.290 nan 0.000 0.516 42 N N 0.898 119.460 118.700 -0.229 0.000 2.524 42 N HA 0.399 5.139 4.740 -0.000 0.000 0.283 42 N C 0.438 175.776 175.510 -0.287 0.000 1.142 42 N CA 0.183 53.046 53.050 -0.311 0.000 0.984 42 N CB 0.299 38.314 38.487 -0.788 0.000 1.155 42 N HN 0.634 nan 8.380 nan 0.000 0.467 43 N N 1.549 120.221 118.700 -0.047 0.000 2.575 43 N HA 0.164 4.904 4.740 -0.000 0.000 0.275 43 N C -1.241 174.366 175.510 0.161 0.000 1.202 43 N CA -0.465 52.604 53.050 0.031 0.000 0.945 43 N CB -0.140 38.410 38.487 0.106 0.000 1.247 43 N HN 0.370 nan 8.380 nan 0.000 0.510 44 F N -3.358 116.507 119.950 -0.141 0.000 2.744 44 F HA 0.474 5.000 4.527 -0.000 0.000 0.311 44 F C -1.853 173.829 175.800 -0.197 0.000 1.144 44 F CA -1.704 56.241 58.000 -0.091 0.000 0.938 44 F CB 0.654 39.639 39.000 -0.024 0.000 1.292 44 F HN -0.260 nan 8.300 nan 0.000 0.444 45 Y N 1.026 121.370 120.300 0.075 0.000 2.419 45 Y HA 0.574 5.124 4.550 -0.000 0.000 0.328 45 Y C -0.038 175.898 175.900 0.059 0.000 1.162 45 Y CA -0.607 57.457 58.100 -0.060 0.000 1.174 45 Y CB 1.630 40.010 38.460 -0.133 0.000 1.228 45 Y HN 0.701 nan 8.280 nan 0.000 0.473 46 E N 0.841 121.112 120.200 0.117 0.000 2.340 46 E HA 0.406 4.756 4.350 -0.000 0.000 0.273 46 E C -2.160 174.477 176.600 0.062 0.000 0.891 46 E CA -0.995 55.504 56.400 0.165 0.000 0.757 46 E CB 1.748 31.586 29.700 0.230 0.000 1.231 46 E HN 0.573 nan 8.360 nan 0.000 0.439 47 Y N 1.711 122.125 120.300 0.191 0.000 2.328 47 Y HA 0.339 4.889 4.550 -0.000 0.000 0.337 47 Y C -0.534 175.467 175.900 0.168 0.000 1.008 47 Y CA -0.527 57.647 58.100 0.123 0.000 1.129 47 Y CB 1.175 39.663 38.460 0.046 0.000 1.185 47 Y HN 0.541 nan 8.280 nan 0.000 0.476 48 Y N 0.283 120.687 120.300 0.174 0.000 2.633 48 Y HA 0.916 5.466 4.550 -0.000 0.000 0.339 48 Y C -1.815 174.139 175.900 0.090 0.000 1.045 48 Y CA -1.615 56.552 58.100 0.111 0.000 1.098 48 Y CB 1.183 39.685 38.460 0.071 0.000 1.296 48 Y HN 0.279 nan 8.280 nan 0.000 0.494 49 V N 1.407 121.426 119.914 0.175 0.000 2.932 49 V HA 0.212 4.332 4.120 -0.000 0.000 0.307 49 V C -0.621 175.570 176.094 0.162 0.000 1.147 49 V CA -0.943 61.393 62.300 0.060 0.000 0.951 49 V CB 2.188 34.020 31.823 0.015 0.000 1.031 49 V HN 0.900 nan 8.190 nan 0.000 0.426 50 N N 1.586 120.360 118.700 0.122 0.000 2.521 50 N HA 0.036 4.776 4.740 -0.000 0.000 0.188 50 N C 0.142 175.690 175.510 0.063 0.000 1.146 50 N CA 0.312 53.432 53.050 0.117 0.000 0.893 50 N CB 0.035 38.581 38.487 0.099 0.000 0.975 50 N HN 0.635 nan 8.380 nan 0.000 0.451 51 D N 0.648 121.071 120.400 0.038 0.000 2.344 51 D HA 0.179 4.819 4.640 -0.000 0.000 0.244 51 D C -2.303 173.999 176.300 0.004 0.000 1.134 51 D CA -1.287 52.719 54.000 0.010 0.000 0.930 51 D CB 0.576 41.368 40.800 -0.013 0.000 1.175 51 D HN 0.001 nan 8.370 nan 0.000 0.437 52 P HA 0.082 nan 4.420 nan 0.000 0.271 52 P C -1.685 175.569 177.300 -0.077 0.000 1.218 52 P CA -1.020 62.069 63.100 -0.018 0.000 0.780 52 P CB 0.345 32.036 31.700 -0.015 0.000 0.901 53 P HA -0.212 nan 4.420 nan 0.000 0.217 53 P C 1.459 178.519 177.300 -0.401 0.000 1.148 53 P CA 1.602 64.510 63.100 -0.319 0.000 0.828 53 P CB 0.161 31.567 31.700 -0.490 0.000 0.783 54 R N -0.498 119.844 120.500 -0.265 0.000 2.096 54 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 54 R C 2.286 178.490 176.300 -0.161 0.000 1.127 54 R CA 1.122 57.094 56.100 -0.212 0.000 0.968 54 R CB -0.404 29.835 30.300 -0.102 0.000 0.861 54 R HN 0.096 nan 8.270 nan 0.000 0.440 55 I N 0.450 120.947 120.570 -0.120 0.000 2.202 55 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 55 I C 2.360 178.414 176.117 -0.105 0.000 1.091 55 I CA 1.028 62.276 61.300 -0.087 0.000 1.368 55 I CB -0.964 37.001 38.000 -0.058 0.000 1.058 55 I HN 0.012 nan 8.210 nan 0.000 0.410 56 V N 1.012 120.846 119.914 -0.133 0.000 2.469 56 V HA -0.246 3.874 4.120 -0.000 0.000 0.251 56 V C 2.578 178.573 176.094 -0.166 0.000 1.064 56 V CA 1.290 63.507 62.300 -0.138 0.000 1.066 56 V CB -0.560 31.177 31.823 -0.143 0.000 0.667 56 V HN 0.338 nan 8.190 nan 0.000 0.461 57 L N -0.431 120.658 121.223 -0.224 0.000 2.056 57 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 57 L C 2.408 179.213 176.870 -0.110 0.000 1.078 57 L CA 1.471 56.184 54.840 -0.211 0.000 0.749 57 L CB -0.640 41.237 42.059 -0.303 0.000 0.901 57 L HN 0.336 nan 8.230 nan 0.000 0.433 58 D N 0.305 120.649 120.400 -0.093 0.000 2.084 58 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 58 D C 2.170 178.450 176.300 -0.033 0.000 0.990 58 D CA 1.200 55.169 54.000 -0.050 0.000 0.826 58 D CB -0.077 40.695 40.800 -0.046 0.000 0.971 58 D HN 0.236 nan 8.370 nan 0.000 0.453 59 K N 0.064 120.438 120.400 -0.044 0.000 2.063 59 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 59 K C 2.022 178.618 176.600 -0.007 0.000 1.048 59 K CA 0.578 56.847 56.287 -0.029 0.000 0.928 59 K CB -0.158 32.316 32.500 -0.043 0.000 0.713 59 K HN 0.040 nan 8.250 nan 0.000 0.442 60 L N 1.491 122.699 121.223 -0.025 0.000 2.191 60 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 60 L C 2.302 179.257 176.870 0.143 0.000 1.103 60 L CA 1.615 56.467 54.840 0.019 0.000 0.769 60 L CB -0.593 41.407 42.059 -0.098 0.000 0.908 60 L HN 0.240 nan 8.230 nan 0.000 0.438 61 E N -1.487 118.756 120.200 0.072 0.000 2.107 61 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 61 E C 2.301 178.934 176.600 0.055 0.000 0.982 61 E CA 1.253 57.697 56.400 0.074 0.000 0.809 61 E CB -0.055 29.665 29.700 0.033 0.000 0.756 61 E HN 0.512 nan 8.360 nan 0.000 0.459 62 C N 0.709 120.033 119.300 0.039 0.000 2.419 62 C HA -0.007 4.453 4.460 -0.000 0.000 0.281 62 C C 2.215 177.224 174.990 0.032 0.000 1.336 62 C CA 0.564 59.595 59.018 0.023 0.000 1.770 62 C CB -1.012 26.735 27.740 0.012 0.000 1.929 62 C HN 0.318 nan 8.230 nan 0.000 0.509 63 R N 0.258 120.809 120.500 0.085 0.000 2.334 63 R HA 0.269 4.609 4.340 -0.000 0.000 0.220 63 R C 1.474 177.778 176.300 0.007 0.000 0.917 63 R CA 0.698 56.857 56.100 0.098 0.000 1.073 63 R CB -0.420 30.010 30.300 0.217 0.000 1.056 63 R HN 0.531 nan 8.270 nan 0.000 0.506 64 G N -0.909 107.878 108.800 -0.021 0.000 2.157 64 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.239 64 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.239 64 G C -0.124 174.614 174.900 -0.269 0.000 0.982 64 G CA -0.485 44.509 45.100 -0.176 0.000 0.650 64 G HN 0.213 nan 8.290 nan 0.000 0.527 65 F N 0.398 120.313 119.950 -0.058 0.000 2.397 65 F HA 0.775 5.302 4.527 -0.000 0.000 0.331 65 F C 0.855 176.645 175.800 -0.017 0.000 1.090 65 F CA -0.713 57.257 58.000 -0.049 0.000 1.065 65 F CB 1.377 40.360 39.000 -0.028 0.000 1.184 65 F HN 0.099 nan 8.300 nan 0.000 0.499 66 R N 1.229 121.849 120.500 0.200 0.000 2.686 66 R HA 0.640 4.980 4.340 -0.000 0.000 0.286 66 R C -1.734 174.683 176.300 0.194 0.000 0.969 66 R CA -0.795 55.396 56.100 0.151 0.000 0.898 66 R CB 1.887 32.249 30.300 0.102 0.000 1.183 66 R HN 0.527 nan 8.270 nan 0.000 0.456 67 V N 6.378 126.393 119.914 0.169 0.000 2.446 67 V HA 0.031 4.151 4.120 -0.000 0.000 0.276 67 V C 1.234 177.444 176.094 0.194 0.000 1.030 67 V CA 0.374 62.798 62.300 0.206 0.000 1.033 67 V CB 1.060 33.015 31.823 0.220 0.000 0.993 67 V HN 0.801 nan 8.190 nan 0.000 0.477 68 L N 3.427 124.777 121.223 0.212 0.000 2.253 68 L HA 0.243 4.583 4.340 -0.000 0.000 0.205 68 L C 0.993 177.939 176.870 0.127 0.000 1.078 68 L CA 0.786 55.728 54.840 0.170 0.000 0.805 68 L CB 0.414 42.593 42.059 0.199 0.000 0.963 68 L HN 0.678 nan 8.230 nan 0.000 0.459 69 S N -0.540 115.238 115.700 0.131 0.000 2.537 69 S HA 0.534 5.004 4.470 -0.000 0.000 0.271 69 S C -1.277 173.340 174.600 0.027 0.000 1.148 69 S CA -0.590 57.649 58.200 0.065 0.000 0.868 69 S CB 1.827 65.044 63.200 0.028 0.000 1.115 69 S HN 0.086 nan 8.310 nan 0.000 0.461 70 M N 3.643 123.201 119.600 -0.070 0.000 2.327 70 M HA 0.603 5.083 4.480 -0.000 0.000 0.298 70 M C -1.317 174.821 176.300 -0.269 0.000 1.065 70 M CA -0.083 55.037 55.300 -0.301 0.000 0.916 70 M CB 1.929 34.311 32.600 -0.363 0.000 1.630 70 M HN 0.713 nan 8.290 nan 0.000 0.442 71 T N 2.543 116.900 114.554 -0.328 0.000 2.868 71 T HA 0.774 5.124 4.350 -0.000 0.000 0.306 71 T C -0.783 173.773 174.700 -0.240 0.000 1.224 71 T CA -0.383 61.583 62.100 -0.224 0.000 1.012 71 T CB 1.787 70.571 68.868 -0.139 0.000 1.221 71 T HN 0.891 nan 8.240 nan 0.000 0.499 72 G N 0.550 109.249 108.800 -0.168 0.000 2.410 72 G HA2 0.672 4.632 3.960 -0.000 0.000 0.330 72 G HA3 0.672 4.632 3.960 -0.000 0.000 0.330 72 G C -1.233 173.610 174.900 -0.095 0.000 1.142 72 G CA -0.542 44.475 45.100 -0.139 0.000 0.902 72 G HN 0.973 nan 8.290 nan 0.000 0.491 73 V N 1.935 121.803 119.914 -0.077 0.000 2.697 73 V HA 0.639 4.759 4.120 -0.000 0.000 0.296 73 V C 0.660 176.730 176.094 -0.040 0.000 1.140 73 V CA 1.194 63.462 62.300 -0.054 0.000 0.921 73 V CB 0.898 32.689 31.823 -0.053 0.000 1.036 73 V HN 2.435 nan 8.190 nan 0.000 0.438 74 G N 6.231 115.012 108.800 -0.032 0.000 2.556 74 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.283 74 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.283 74 G C 0.259 175.146 174.900 -0.022 0.000 1.177 74 G CA 0.678 45.765 45.100 -0.022 0.000 0.978 74 G HN 1.003 nan 8.290 nan 0.000 0.554 75 Q N 1.371 121.162 119.800 -0.014 0.000 2.201 75 Q HA 0.297 4.636 4.340 -0.000 0.000 0.236 75 Q C 0.188 176.183 176.000 -0.008 0.000 0.857 75 Q CA 0.484 56.281 55.803 -0.010 0.000 1.025 75 Q CB 0.523 29.259 28.738 -0.003 0.000 1.124 75 Q HN 0.499 nan 8.270 nan 0.000 0.473 76 T N 1.124 115.666 114.554 -0.020 0.000 2.797 76 T HA 0.396 4.746 4.350 -0.000 0.000 0.279 76 T C -0.752 173.908 174.700 -0.066 0.000 0.991 76 T CA -0.485 61.604 62.100 -0.018 0.000 0.979 76 T CB 1.347 70.211 68.868 -0.007 0.000 0.943 76 T HN 0.023 nan 8.240 nan 0.000 0.444 77 L N 5.281 126.457 121.223 -0.078 0.000 2.272 77 L HA 0.673 5.013 4.340 -0.000 0.000 0.289 77 L C -0.929 175.755 176.870 -0.310 0.000 1.032 77 L CA -0.431 54.256 54.840 -0.255 0.000 0.810 77 L CB 0.968 42.872 42.059 -0.258 0.000 1.205 77 L HN 0.435 nan 8.230 nan 0.000 0.422 78 V N 4.783 124.443 119.914 -0.423 0.000 2.604 78 V HA 0.483 4.603 4.120 -0.000 0.000 0.305 78 V C -0.823 175.049 176.094 -0.370 0.000 1.043 78 V CA -0.749 61.408 62.300 -0.238 0.000 0.888 78 V CB 1.954 33.716 31.823 -0.101 0.000 0.995 78 V HN 0.663 nan 8.190 nan 0.000 0.429 79 W N 2.674 123.988 121.300 0.022 0.000 2.529 79 W HA 0.473 5.133 4.660 -0.000 0.000 0.321 79 W C -0.395 176.149 176.519 0.041 0.000 1.047 79 W CA -0.714 56.649 57.345 0.030 0.000 1.216 79 W CB 1.931 31.408 29.460 0.028 0.000 1.357 79 W HN 0.587 nan 8.180 nan 0.000 0.489 80 C N 6.320 125.765 119.300 0.240 0.000 2.251 80 C HA 0.704 5.164 4.460 -0.000 0.000 0.323 80 C C -0.311 174.844 174.990 0.275 0.000 1.241 80 C CA -0.266 58.876 59.018 0.206 0.000 1.601 80 C CB -1.261 26.552 27.740 0.122 0.000 2.251 80 C HN 0.492 nan 8.230 nan 0.000 0.488 81 L N 5.358 126.757 121.223 0.293 0.000 2.334 81 L HA 0.593 4.933 4.340 -0.000 0.000 0.273 81 L C -0.168 176.982 176.870 0.467 0.000 1.013 81 L CA -0.233 54.803 54.840 0.326 0.000 0.816 81 L CB 1.357 43.544 42.059 0.212 0.000 1.278 81 L HN 0.707 nan 8.230 nan 0.000 0.431 82 H N 1.106 120.342 119.070 0.277 0.000 2.589 82 H HA 0.431 4.987 4.556 -0.000 0.000 0.351 82 H C -0.203 175.135 175.328 0.016 0.000 1.074 82 H CA -0.644 55.445 56.048 0.068 0.000 1.203 82 H CB 1.670 31.395 29.762 -0.061 0.000 1.558 82 H HN 0.603 nan 8.280 nan 0.000 0.522 83 K N 2.528 122.529 120.400 -0.665 0.000 2.780 83 K HA 0.267 4.587 4.320 -0.000 0.000 0.169 83 K C -0.450 175.677 176.600 -0.788 0.000 1.121 83 K CA 0.244 56.017 56.287 -0.857 0.000 1.272 83 K CB 0.305 32.160 32.500 -1.076 0.000 1.772 83 K HN 0.623 nan 8.250 nan 0.000 0.475 84 E N 0.000 119.806 120.200 -0.656 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.155 56.400 -0.408 0.000 0.976 84 E CB 0.000 29.533 29.700 -0.278 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440