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_S 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 0.000 176.350 176.300 0.084 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 P HA 0.043 nan 4.420 nan 0.000 0.224 2 P C -0.265 177.024 177.300 -0.019 0.000 1.157 2 P CA 1.135 64.171 63.100 -0.107 0.000 0.799 2 P CB 0.386 32.004 31.700 -0.135 0.000 0.809 3 Y N -0.210 120.261 120.300 0.285 0.000 2.387 3 Y HA 0.513 5.063 4.550 -0.000 0.000 0.330 3 Y C 0.318 176.338 175.900 0.201 0.000 1.133 3 Y CA -1.070 57.197 58.100 0.278 0.000 1.152 3 Y CB 1.431 40.006 38.460 0.192 0.000 1.215 3 Y HN -0.226 nan 8.280 nan 0.000 0.466 4 L N 3.258 124.683 121.223 0.336 0.000 2.434 4 L HA 0.644 4.983 4.340 -0.000 0.000 0.260 4 L C -1.843 175.098 176.870 0.118 0.000 0.983 4 L CA -0.624 54.281 54.840 0.108 0.000 0.820 4 L CB 2.035 43.975 42.059 -0.199 0.000 1.361 4 L HN 0.536 nan 8.230 nan 0.000 0.410 5 L N 5.538 126.810 121.223 0.082 0.000 2.381 5 L HA 0.690 5.030 4.340 -0.000 0.000 0.274 5 L C -0.627 176.305 176.870 0.105 0.000 0.988 5 L CA -0.610 54.293 54.840 0.106 0.000 0.824 5 L CB 1.845 43.958 42.059 0.089 0.000 1.263 5 L HN 0.632 nan 8.230 nan 0.000 0.410 6 I N 0.431 121.101 120.570 0.166 0.000 3.002 6 I HA 0.952 5.122 4.170 -0.000 0.000 0.310 6 I C -0.382 175.917 176.117 0.303 0.000 1.087 6 I CA -0.438 60.969 61.300 0.179 0.000 1.017 6 I CB 2.462 40.522 38.000 0.100 0.000 1.226 6 I HN 0.640 nan 8.210 nan 0.000 0.443 7 S N 1.534 117.401 115.700 0.278 0.000 2.587 7 S HA 0.749 5.219 4.470 -0.000 0.000 0.269 7 S C -0.822 173.941 174.600 0.271 0.000 1.154 7 S CA -0.515 57.874 58.200 0.315 0.000 0.824 7 S CB 1.853 65.153 63.200 0.168 0.000 1.118 7 S HN 1.062 nan 8.310 nan 0.000 0.462 8 T N -0.037 114.679 114.554 0.270 0.000 2.816 8 T HA 0.639 4.989 4.350 -0.000 0.000 0.299 8 T C -1.974 172.801 174.700 0.126 0.000 1.230 8 T CA -0.429 61.788 62.100 0.195 0.000 1.007 8 T CB 1.967 70.975 68.868 0.233 0.000 1.289 8 T HN 0.764 nan 8.240 nan 0.000 0.508 9 Q N 1.215 121.068 119.800 0.088 0.000 2.451 9 Q HA 0.621 4.960 4.340 -0.000 0.000 0.281 9 Q C 0.632 176.658 176.000 0.045 0.000 1.099 9 Q CA -0.843 54.992 55.803 0.054 0.000 0.806 9 Q CB 2.546 31.306 28.738 0.036 0.000 1.419 9 Q HN 0.801 nan 8.270 nan 0.000 0.427 10 I N -1.642 118.945 120.570 0.029 0.000 4.473 10 I HA -0.426 3.744 4.170 -0.000 0.000 0.062 10 I C 0.231 176.367 176.117 0.031 0.000 0.603 10 I CA 1.601 62.915 61.300 0.024 0.000 0.966 10 I CB -0.725 37.287 38.000 0.019 0.000 0.870 10 I HN 0.550 nan 8.210 nan 0.000 0.168 11 R N 0.629 121.156 120.500 0.045 0.000 2.725 11 R HA 0.529 4.869 4.340 -0.000 0.000 0.277 11 R C 0.412 176.761 176.300 0.082 0.000 0.987 11 R CA -0.341 55.791 56.100 0.053 0.000 0.901 11 R CB 1.674 31.998 30.300 0.042 0.000 1.207 11 R HN 0.442 nan 8.270 nan 0.000 0.463 12 M N 0.180 119.840 119.600 0.099 0.000 2.435 12 M HA 0.115 4.595 4.480 -0.000 0.000 0.265 12 M C 0.821 177.182 176.300 0.101 0.000 1.104 12 M CA 0.996 56.385 55.300 0.149 0.000 1.140 12 M CB 0.092 32.812 32.600 0.199 0.000 1.372 12 M HN 0.288 nan 8.290 nan 0.000 0.456 13 E N 1.767 122.009 120.200 0.069 0.000 2.512 13 E HA 0.137 4.486 4.350 -0.000 0.000 0.195 13 E C 0.297 176.919 176.600 0.035 0.000 1.083 13 E CA 0.198 56.626 56.400 0.046 0.000 0.873 13 E CB -0.072 29.650 29.700 0.037 0.000 0.897 13 E HN 0.411 nan 8.360 nan 0.000 0.514 14 V N -0.833 119.107 119.914 0.043 0.000 3.178 14 V HA 0.627 4.747 4.120 -0.000 0.000 0.302 14 V C -0.080 176.041 176.094 0.045 0.000 1.262 14 V CA -0.284 62.038 62.300 0.036 0.000 1.030 14 V CB 1.956 33.798 31.823 0.031 0.000 1.074 14 V HN 0.173 nan 8.190 nan 0.000 0.438 15 G N 3.196 112.021 108.800 0.043 0.000 2.509 15 G HA2 0.642 4.602 3.960 -0.000 0.000 0.269 15 G HA3 0.642 4.602 3.960 -0.000 0.000 0.269 15 G C -2.418 172.513 174.900 0.052 0.000 1.416 15 G CA -0.915 44.219 45.100 0.056 0.000 1.052 15 G HN 0.734 nan 8.290 nan 0.000 0.542 16 P HA 0.256 nan 4.420 nan 0.000 0.272 16 P C -0.747 176.617 177.300 0.106 0.000 1.240 16 P CA 0.108 63.267 63.100 0.099 0.000 0.791 16 P CB 0.910 32.662 31.700 0.087 0.000 0.978 17 T N 2.076 116.710 114.554 0.132 0.000 2.812 17 T HA 0.378 4.728 4.350 -0.000 0.000 0.282 17 T C 0.150 174.945 174.700 0.158 0.000 0.990 17 T CA -0.483 61.689 62.100 0.119 0.000 0.960 17 T CB 0.598 69.500 68.868 0.057 0.000 0.948 17 T HN 0.231 nan 8.240 nan 0.000 0.438 18 M N 3.762 123.459 119.600 0.162 0.000 2.162 18 M HA 0.223 4.703 4.480 -0.000 0.000 0.356 18 M C 1.161 177.550 176.300 0.149 0.000 1.303 18 M CA -0.287 55.123 55.300 0.185 0.000 1.116 18 M CB 0.824 33.526 32.600 0.170 0.000 1.632 18 M HN 0.579 nan 8.290 nan 0.000 0.469 19 V N 0.270 120.274 119.914 0.150 0.000 3.477 19 V HA 0.679 4.799 4.120 -0.000 0.000 0.297 19 V C 0.488 176.630 176.094 0.079 0.000 1.433 19 V CA 0.365 62.711 62.300 0.077 0.000 1.052 19 V CB 0.277 32.110 31.823 0.017 0.000 0.895 19 V HN 0.894 nan 8.190 nan 0.000 0.438 20 G N 0.477 109.388 108.800 0.186 0.000 2.489 20 G HA2 0.488 4.448 3.960 -0.000 0.000 0.291 20 G HA3 0.488 4.448 3.960 -0.000 0.000 0.291 20 G C -1.996 173.107 174.900 0.339 0.000 1.487 20 G CA 0.002 45.229 45.100 0.211 0.000 0.795 20 G HN 0.308 nan 8.290 nan 0.000 0.513 21 D N -1.001 119.573 120.400 0.290 0.000 2.569 21 D HA 0.277 4.917 4.640 -0.000 0.000 0.266 21 D C 0.834 177.305 176.300 0.285 0.000 1.164 21 D CA -0.557 53.599 54.000 0.260 0.000 1.071 21 D CB 2.101 42.994 40.800 0.154 0.000 1.183 21 D HN 0.486 nan 8.370 nan 0.000 0.613 22 E N -0.999 119.269 120.200 0.114 0.000 2.160 22 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 22 E C 0.629 177.181 176.600 -0.079 0.000 0.991 22 E CA 1.102 57.482 56.400 -0.033 0.000 0.810 22 E CB 0.025 29.605 29.700 -0.200 0.000 0.742 22 E HN 0.363 nan 8.360 nan 0.000 0.466 23 H N -0.086 119.087 119.070 0.171 0.000 2.605 23 H HA 0.285 4.840 4.556 -0.000 0.000 0.308 23 H C -0.223 175.165 175.328 0.101 0.000 1.080 23 H CA -0.119 56.000 56.048 0.118 0.000 1.119 23 H CB 0.201 30.017 29.762 0.091 0.000 1.479 23 H HN -0.063 nan 8.280 nan 0.000 0.537 24 S N 0.907 116.715 115.700 0.180 0.000 2.632 24 S HA -0.009 4.461 4.470 -0.000 0.000 0.271 24 S C 0.445 175.034 174.600 -0.018 0.000 1.260 24 S CA -0.705 57.529 58.200 0.056 0.000 1.010 24 S CB 1.550 64.721 63.200 -0.048 0.000 0.965 24 S HN 0.382 nan 8.310 nan 0.000 0.534 25 D N 1.802 122.181 120.400 -0.037 0.000 2.412 25 D HA 0.065 4.705 4.640 -0.000 0.000 0.257 25 D C -1.710 174.516 176.300 -0.122 0.000 1.217 25 D CA -1.465 52.512 54.000 -0.039 0.000 0.897 25 D CB 0.976 41.774 40.800 -0.003 0.000 1.132 25 D HN 0.082 nan 8.370 nan 0.000 0.493 26 P HA -0.132 nan 4.420 nan 0.000 0.216 26 P C 0.905 178.145 177.300 -0.100 0.000 1.150 26 P CA 1.121 64.157 63.100 -0.106 0.000 0.837 26 P CB 0.328 32.014 31.700 -0.022 0.000 0.786 27 E N -0.732 119.431 120.200 -0.061 0.000 2.028 27 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 27 E C 1.931 178.495 176.600 -0.059 0.000 0.988 27 E CA 0.812 57.185 56.400 -0.045 0.000 0.799 27 E CB -0.866 28.821 29.700 -0.021 0.000 0.755 27 E HN 0.111 nan 8.360 nan 0.000 0.447 28 L N 1.001 122.188 121.223 -0.060 0.000 2.042 28 L HA -0.195 4.144 4.340 -0.000 0.000 0.210 28 L C 2.179 178.974 176.870 -0.125 0.000 1.076 28 L CA 1.682 56.485 54.840 -0.061 0.000 0.749 28 L CB -0.333 41.703 42.059 -0.037 0.000 0.893 28 L HN 0.124 nan 8.230 nan 0.000 0.432 29 M N -0.961 118.508 119.600 -0.217 0.000 2.117 29 M HA -0.247 4.233 4.480 -0.000 0.000 0.262 29 M C 2.314 178.515 176.300 -0.163 0.000 1.065 29 M CA 1.716 56.836 55.300 -0.300 0.000 1.114 29 M CB -1.358 30.834 32.600 -0.681 0.000 1.361 29 M HN 0.504 nan 8.290 nan 0.000 0.408 30 Q N 0.134 119.863 119.800 -0.118 0.000 2.119 30 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 30 Q C 1.987 177.956 176.000 -0.052 0.000 0.972 30 Q CA 1.382 57.147 55.803 -0.063 0.000 0.847 30 Q CB 0.056 28.768 28.738 -0.043 0.000 0.903 30 Q HN 0.585 nan 8.270 nan 0.000 0.433 31 Q N -0.117 119.652 119.800 -0.052 0.000 2.170 31 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 31 Q C 1.922 177.897 176.000 -0.042 0.000 0.976 31 Q CA 1.057 56.837 55.803 -0.038 0.000 0.858 31 Q CB 0.050 28.772 28.738 -0.026 0.000 0.907 31 Q HN 0.419 nan 8.270 nan 0.000 0.433 32 L N -0.921 120.266 121.223 -0.060 0.000 2.492 32 L HA 0.118 4.458 4.340 -0.000 0.000 0.223 32 L C 1.009 177.846 176.870 -0.054 0.000 1.132 32 L CA 0.320 55.124 54.840 -0.060 0.000 0.850 32 L CB -0.052 41.961 42.059 -0.078 0.000 0.966 32 L HN 0.375 nan 8.230 nan 0.000 0.454 33 G N 0.888 109.656 108.800 -0.054 0.000 2.225 33 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.264 33 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.264 33 G C 0.243 175.101 174.900 -0.071 0.000 1.060 33 G CA 0.113 45.182 45.100 -0.051 0.000 0.833 33 G HN 0.477 nan 8.290 nan 0.000 0.498 34 A N 0.010 122.790 122.820 -0.067 0.000 2.366 34 A HA 0.801 5.121 4.320 -0.000 0.000 0.272 34 A C 0.839 178.384 177.584 -0.064 0.000 1.135 34 A CA 0.636 52.629 52.037 -0.074 0.000 0.804 34 A CB 0.682 19.681 19.000 -0.003 0.000 1.064 34 A HN 1.001 nan 8.150 nan 0.000 0.499 35 S N 1.016 116.519 115.700 -0.328 0.000 2.652 35 S HA 0.504 4.973 4.470 -0.000 0.000 0.270 35 S C 0.087 174.542 174.600 -0.242 0.000 1.243 35 S CA -0.612 57.385 58.200 -0.340 0.000 0.999 35 S CB 1.095 63.926 63.200 -0.615 0.000 0.973 35 S HN 0.726 nan 8.310 nan 0.000 0.544 36 K N 0.811 121.120 120.400 -0.151 0.000 2.318 36 K HA 0.633 4.952 4.320 -0.000 0.000 0.249 36 K C -0.802 175.797 176.600 -0.001 0.000 0.942 36 K CA -0.824 55.313 56.287 -0.250 0.000 0.808 36 K CB 1.149 33.356 32.500 -0.487 0.000 1.189 36 K HN 0.847 nan 8.250 nan 0.000 0.428 37 R N 1.445 121.978 120.500 0.056 0.000 2.741 37 R HA 0.360 4.700 4.340 -0.000 0.000 0.276 37 R C -1.824 174.432 176.300 -0.074 0.000 1.028 37 R CA -1.134 55.009 56.100 0.073 0.000 0.865 37 R CB 1.187 31.549 30.300 0.104 0.000 1.268 37 R HN 0.570 nan 8.270 nan 0.000 0.475 38 R N 2.209 122.557 120.500 -0.253 0.000 2.467 38 R HA 0.309 4.649 4.340 -0.000 0.000 0.299 38 R C -1.120 174.943 176.300 -0.394 0.000 1.120 38 R CA -0.605 55.166 56.100 -0.548 0.000 0.940 38 R CB 1.892 31.598 30.300 -0.990 0.000 1.161 38 R HN 0.463 nan 8.270 nan 0.000 0.506 39 V N 5.471 125.157 119.914 -0.381 0.000 2.599 39 V HA -0.035 4.085 4.120 -0.000 0.000 0.300 39 V C 1.260 177.195 176.094 -0.264 0.000 1.034 39 V CA 0.051 62.185 62.300 -0.277 0.000 1.115 39 V CB 0.738 32.412 31.823 -0.248 0.000 0.934 39 V HN 0.749 nan 8.190 nan 0.000 0.485 40 L N 4.795 125.908 121.223 -0.182 0.000 2.615 40 L HA 0.167 4.507 4.340 -0.000 0.000 0.284 40 L C 1.437 178.222 176.870 -0.141 0.000 1.237 40 L CA 1.543 56.295 54.840 -0.146 0.000 0.905 40 L CB 0.021 42.020 42.059 -0.101 0.000 1.149 40 L HN 1.066 nan 8.230 nan 0.000 0.499 41 G N 2.936 111.659 108.800 -0.128 0.000 2.299 41 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.237 41 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.237 41 G C 0.340 175.173 174.900 -0.113 0.000 1.027 41 G CA 0.242 45.284 45.100 -0.097 0.000 0.619 41 G HN 0.689 nan 8.290 nan 0.000 0.513 42 N N 1.022 119.596 118.700 -0.211 0.000 2.518 42 N HA 0.390 5.130 4.740 -0.000 0.000 0.283 42 N C 0.439 175.777 175.510 -0.287 0.000 1.119 42 N CA 0.212 53.091 53.050 -0.285 0.000 0.983 42 N CB 0.293 38.357 38.487 -0.706 0.000 1.139 42 N HN 0.654 nan 8.380 nan 0.000 0.465 43 N N 1.673 120.341 118.700 -0.053 0.000 2.575 43 N HA 0.154 4.894 4.740 -0.000 0.000 0.275 43 N C -1.236 174.357 175.510 0.139 0.000 1.202 43 N CA -0.463 52.598 53.050 0.019 0.000 0.945 43 N CB -0.146 38.402 38.487 0.101 0.000 1.247 43 N HN 0.371 nan 8.380 nan 0.000 0.510 44 F N -3.309 116.557 119.950 -0.140 0.000 2.725 44 F HA 0.468 4.994 4.527 -0.000 0.000 0.309 44 F C -1.836 173.850 175.800 -0.190 0.000 1.132 44 F CA -1.713 56.233 58.000 -0.089 0.000 0.957 44 F CB 0.629 39.617 39.000 -0.020 0.000 1.286 44 F HN -0.258 nan 8.300 nan 0.000 0.440 45 Y N 1.117 121.436 120.300 0.032 0.000 2.376 45 Y HA 0.560 5.110 4.550 -0.000 0.000 0.325 45 Y C 0.026 175.951 175.900 0.042 0.000 1.199 45 Y CA -0.574 57.475 58.100 -0.084 0.000 1.206 45 Y CB 1.553 39.928 38.460 -0.142 0.000 1.229 45 Y HN 0.702 nan 8.280 nan 0.000 0.480 46 E N 0.928 121.193 120.200 0.108 0.000 2.340 46 E HA 0.403 4.753 4.350 -0.000 0.000 0.273 46 E C -2.155 174.485 176.600 0.067 0.000 0.891 46 E CA -0.999 55.501 56.400 0.166 0.000 0.757 46 E CB 1.682 31.519 29.700 0.230 0.000 1.231 46 E HN 0.570 nan 8.360 nan 0.000 0.439 47 Y N 1.815 122.225 120.300 0.184 0.000 2.335 47 Y HA 0.322 4.872 4.550 -0.000 0.000 0.339 47 Y C -0.535 175.459 175.900 0.158 0.000 0.987 47 Y CA -0.535 57.634 58.100 0.115 0.000 1.140 47 Y CB 1.098 39.583 38.460 0.042 0.000 1.173 47 Y HN 0.532 nan 8.280 nan 0.000 0.486 48 Y N 0.367 120.769 120.300 0.170 0.000 2.633 48 Y HA 0.920 5.470 4.550 -0.000 0.000 0.339 48 Y C -1.728 174.225 175.900 0.087 0.000 1.045 48 Y CA -1.605 56.560 58.100 0.109 0.000 1.098 48 Y CB 1.117 39.619 38.460 0.069 0.000 1.296 48 Y HN 0.276 nan 8.280 nan 0.000 0.494 49 V N 1.233 121.252 119.914 0.175 0.000 2.971 49 V HA 0.221 4.341 4.120 -0.000 0.000 0.309 49 V C -0.616 175.575 176.094 0.161 0.000 1.130 49 V CA -0.952 61.384 62.300 0.060 0.000 0.964 49 V CB 2.242 34.075 31.823 0.016 0.000 1.029 49 V HN 0.898 nan 8.190 nan 0.000 0.427 50 N N 1.326 120.095 118.700 0.115 0.000 2.461 50 N HA 0.059 4.799 4.740 -0.000 0.000 0.188 50 N C 0.086 175.633 175.510 0.061 0.000 1.134 50 N CA 0.238 53.356 53.050 0.113 0.000 0.878 50 N CB 0.077 38.622 38.487 0.096 0.000 0.972 50 N HN 0.626 nan 8.380 nan 0.000 0.456 51 D N 0.624 121.046 120.400 0.037 0.000 2.329 51 D HA 0.184 4.824 4.640 -0.000 0.000 0.246 51 D C -2.299 174.003 176.300 0.004 0.000 1.111 51 D CA -1.279 52.727 54.000 0.009 0.000 0.941 51 D CB 0.594 41.386 40.800 -0.014 0.000 1.169 51 D HN -0.006 nan 8.370 nan 0.000 0.441 52 P HA 0.089 nan 4.420 nan 0.000 0.274 52 P C -1.705 175.549 177.300 -0.076 0.000 1.231 52 P CA -1.024 62.066 63.100 -0.018 0.000 0.790 52 P CB 0.351 32.042 31.700 -0.014 0.000 0.951 53 P HA -0.197 nan 4.420 nan 0.000 0.217 53 P C 1.455 178.516 177.300 -0.397 0.000 1.148 53 P CA 1.560 64.469 63.100 -0.317 0.000 0.828 53 P CB 0.173 31.580 31.700 -0.487 0.000 0.783 54 R N -0.392 119.952 120.500 -0.260 0.000 2.096 54 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 54 R C 2.288 178.492 176.300 -0.160 0.000 1.127 54 R CA 1.147 57.121 56.100 -0.210 0.000 0.968 54 R CB -0.418 29.822 30.300 -0.100 0.000 0.861 54 R HN 0.090 nan 8.270 nan 0.000 0.440 55 I N 0.506 121.005 120.570 -0.119 0.000 2.252 55 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 55 I C 2.329 178.384 176.117 -0.104 0.000 1.102 55 I CA 1.048 62.297 61.300 -0.087 0.000 1.385 55 I CB -0.892 37.074 38.000 -0.057 0.000 1.064 55 I HN 0.025 nan 8.210 nan 0.000 0.414 56 V N 0.940 120.774 119.914 -0.134 0.000 2.594 56 V HA -0.222 3.898 4.120 -0.000 0.000 0.253 56 V C 2.525 178.520 176.094 -0.165 0.000 1.069 56 V CA 1.191 63.408 62.300 -0.138 0.000 1.082 56 V CB -0.503 31.233 31.823 -0.144 0.000 0.680 56 V HN 0.340 nan 8.190 nan 0.000 0.469 57 L N -0.503 120.587 121.223 -0.222 0.000 2.156 57 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 57 L C 2.311 179.118 176.870 -0.106 0.000 1.095 57 L CA 1.218 55.933 54.840 -0.208 0.000 0.770 57 L CB -0.546 41.331 42.059 -0.304 0.000 0.914 57 L HN 0.330 nan 8.230 nan 0.000 0.439 58 D N 0.317 120.663 120.400 -0.090 0.000 2.097 58 D HA -0.145 4.494 4.640 -0.000 0.000 0.197 58 D C 2.161 178.443 176.300 -0.030 0.000 0.984 58 D CA 1.101 55.072 54.000 -0.048 0.000 0.826 58 D CB -0.008 40.765 40.800 -0.044 0.000 0.973 58 D HN 0.216 nan 8.370 nan 0.000 0.460 59 K N 0.159 120.534 120.400 -0.041 0.000 2.032 59 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 59 K C 2.010 178.610 176.600 -0.000 0.000 1.048 59 K CA 0.590 56.862 56.287 -0.025 0.000 0.927 59 K CB -0.172 32.305 32.500 -0.040 0.000 0.712 59 K HN 0.031 nan 8.250 nan 0.000 0.441 60 L N 1.607 122.819 121.223 -0.017 0.000 2.191 60 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 60 L C 2.306 179.270 176.870 0.156 0.000 1.103 60 L CA 1.634 56.495 54.840 0.036 0.000 0.769 60 L CB -0.637 41.373 42.059 -0.081 0.000 0.908 60 L HN 0.252 nan 8.230 nan 0.000 0.438 61 E N -1.500 118.746 120.200 0.077 0.000 2.106 61 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 61 E C 2.310 178.943 176.600 0.054 0.000 0.984 61 E CA 1.301 57.745 56.400 0.074 0.000 0.806 61 E CB -0.060 29.660 29.700 0.033 0.000 0.750 61 E HN 0.520 nan 8.360 nan 0.000 0.458 62 C N 0.706 120.030 119.300 0.040 0.000 2.419 62 C HA -0.009 4.451 4.460 -0.000 0.000 0.281 62 C C 2.188 177.196 174.990 0.029 0.000 1.336 62 C CA 0.557 59.589 59.018 0.022 0.000 1.770 62 C CB -1.016 26.732 27.740 0.013 0.000 1.929 62 C HN 0.314 nan 8.230 nan 0.000 0.509 63 R N 0.282 120.831 120.500 0.082 0.000 2.356 63 R HA 0.276 4.615 4.340 -0.000 0.000 0.234 63 R C 1.472 177.757 176.300 -0.026 0.000 0.929 63 R CA 0.679 56.831 56.100 0.086 0.000 1.084 63 R CB -0.448 29.980 30.300 0.214 0.000 1.105 63 R HN 0.531 nan 8.270 nan 0.000 0.515 64 G N -0.879 107.892 108.800 -0.049 0.000 2.157 64 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.239 64 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.239 64 G C -0.100 174.619 174.900 -0.302 0.000 0.982 64 G CA -0.461 44.517 45.100 -0.203 0.000 0.650 64 G HN 0.225 nan 8.290 nan 0.000 0.527 65 F N 0.427 120.342 119.950 -0.059 0.000 2.397 65 F HA 0.772 5.298 4.527 -0.000 0.000 0.331 65 F C 0.874 176.664 175.800 -0.017 0.000 1.090 65 F CA -0.658 57.312 58.000 -0.050 0.000 1.065 65 F CB 1.343 40.326 39.000 -0.029 0.000 1.184 65 F HN 0.105 nan 8.300 nan 0.000 0.499 66 R N 1.203 121.823 120.500 0.200 0.000 2.750 66 R HA 0.645 4.985 4.340 -0.000 0.000 0.281 66 R C -1.768 174.648 176.300 0.195 0.000 0.972 66 R CA -0.800 55.391 56.100 0.151 0.000 0.912 66 R CB 1.917 32.278 30.300 0.102 0.000 1.187 66 R HN 0.520 nan 8.270 nan 0.000 0.464 67 V N 6.263 126.279 119.914 0.170 0.000 2.479 67 V HA 0.048 4.168 4.120 -0.000 0.000 0.281 67 V C 1.211 177.421 176.094 0.194 0.000 1.031 67 V CA 0.316 62.741 62.300 0.208 0.000 1.038 67 V CB 1.090 33.048 31.823 0.225 0.000 0.981 67 V HN 0.793 nan 8.190 nan 0.000 0.478 68 L N 3.325 124.674 121.223 0.210 0.000 2.316 68 L HA 0.253 4.593 4.340 -0.000 0.000 0.207 68 L C 0.990 177.936 176.870 0.126 0.000 1.070 68 L CA 0.773 55.714 54.840 0.169 0.000 0.820 68 L CB 0.447 42.626 42.059 0.199 0.000 0.992 68 L HN 0.678 nan 8.230 nan 0.000 0.466 69 S N -0.511 115.266 115.700 0.128 0.000 2.537 69 S HA 0.551 5.021 4.470 -0.000 0.000 0.270 69 S C -1.280 173.331 174.600 0.018 0.000 1.142 69 S CA -0.581 57.656 58.200 0.061 0.000 0.870 69 S CB 1.867 65.083 63.200 0.026 0.000 1.112 69 S HN 0.088 nan 8.310 nan 0.000 0.466 70 M N 3.565 123.116 119.600 -0.081 0.000 2.327 70 M HA 0.606 5.086 4.480 -0.000 0.000 0.298 70 M C -1.398 174.737 176.300 -0.275 0.000 1.065 70 M CA -0.086 55.027 55.300 -0.312 0.000 0.916 70 M CB 1.959 34.330 32.600 -0.382 0.000 1.630 70 M HN 0.709 nan 8.290 nan 0.000 0.442 71 T N 2.558 116.911 114.554 -0.335 0.000 2.894 71 T HA 0.744 5.094 4.350 -0.000 0.000 0.309 71 T C -0.757 173.800 174.700 -0.238 0.000 1.208 71 T CA -0.359 61.605 62.100 -0.226 0.000 1.016 71 T CB 1.736 70.520 68.868 -0.141 0.000 1.192 71 T HN 0.899 nan 8.240 nan 0.000 0.491 72 G N 0.635 109.335 108.800 -0.168 0.000 2.389 72 G HA2 0.653 4.612 3.960 -0.000 0.000 0.317 72 G HA3 0.653 4.612 3.960 -0.000 0.000 0.317 72 G C -1.131 173.712 174.900 -0.095 0.000 1.137 72 G CA -0.505 44.513 45.100 -0.136 0.000 0.870 72 G HN 0.991 nan 8.290 nan 0.000 0.496 73 V N 2.091 121.959 119.914 -0.076 0.000 2.671 73 V HA 0.623 4.743 4.120 -0.000 0.000 0.292 73 V C 0.641 176.711 176.094 -0.040 0.000 1.115 73 V CA 1.185 63.452 62.300 -0.054 0.000 0.918 73 V CB 0.804 32.595 31.823 -0.054 0.000 1.036 73 V HN 2.423 nan 8.190 nan 0.000 0.445 74 G N 6.234 115.015 108.800 -0.032 0.000 2.556 74 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.283 74 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.283 74 G C 0.266 175.153 174.900 -0.022 0.000 1.177 74 G CA 0.652 45.738 45.100 -0.022 0.000 0.978 74 G HN 0.981 nan 8.290 nan 0.000 0.554 75 Q N 1.374 121.165 119.800 -0.014 0.000 2.201 75 Q HA 0.286 4.626 4.340 -0.000 0.000 0.217 75 Q C 0.230 176.225 176.000 -0.007 0.000 0.860 75 Q CA 0.509 56.306 55.803 -0.010 0.000 0.984 75 Q CB 0.450 29.186 28.738 -0.002 0.000 1.095 75 Q HN 0.490 nan 8.270 nan 0.000 0.477 76 T N 1.160 115.703 114.554 -0.018 0.000 2.779 76 T HA 0.370 4.720 4.350 -0.000 0.000 0.280 76 T C -0.692 173.971 174.700 -0.062 0.000 0.987 76 T CA -0.484 61.606 62.100 -0.016 0.000 0.966 76 T CB 1.284 70.148 68.868 -0.006 0.000 0.933 76 T HN 0.026 nan 8.240 nan 0.000 0.442 77 L N 5.439 126.620 121.223 -0.071 0.000 2.275 77 L HA 0.647 4.987 4.340 -0.000 0.000 0.288 77 L C -0.869 175.828 176.870 -0.289 0.000 1.046 77 L CA -0.341 54.354 54.840 -0.242 0.000 0.805 77 L CB 0.894 42.808 42.059 -0.241 0.000 1.193 77 L HN 0.428 nan 8.230 nan 0.000 0.426 78 V N 4.816 124.484 119.914 -0.409 0.000 2.540 78 V HA 0.474 4.594 4.120 -0.000 0.000 0.302 78 V C -0.810 175.068 176.094 -0.359 0.000 1.035 78 V CA -0.771 61.392 62.300 -0.227 0.000 0.873 78 V CB 1.942 33.706 31.823 -0.098 0.000 0.992 78 V HN 0.661 nan 8.190 nan 0.000 0.428 79 W N 2.666 123.978 121.300 0.021 0.000 2.529 79 W HA 0.476 5.136 4.660 -0.000 0.000 0.321 79 W C -0.404 176.139 176.519 0.040 0.000 1.047 79 W CA -0.705 56.658 57.345 0.029 0.000 1.216 79 W CB 1.935 31.412 29.460 0.027 0.000 1.357 79 W HN 0.577 nan 8.180 nan 0.000 0.489 80 C N 6.275 125.718 119.300 0.238 0.000 2.251 80 C HA 0.699 5.159 4.460 -0.000 0.000 0.323 80 C C -0.308 174.847 174.990 0.274 0.000 1.241 80 C CA -0.272 58.869 59.018 0.205 0.000 1.601 80 C CB -1.245 26.567 27.740 0.120 0.000 2.251 80 C HN 0.490 nan 8.230 nan 0.000 0.488 81 L N 5.395 126.793 121.223 0.292 0.000 2.334 81 L HA 0.595 4.934 4.340 -0.000 0.000 0.273 81 L C -0.156 176.990 176.870 0.459 0.000 1.013 81 L CA -0.243 54.791 54.840 0.323 0.000 0.816 81 L CB 1.343 43.528 42.059 0.210 0.000 1.278 81 L HN 0.697 nan 8.230 nan 0.000 0.431 82 H N 1.080 120.313 119.070 0.272 0.000 2.600 82 H HA 0.449 5.005 4.556 -0.000 0.000 0.357 82 H C -0.228 175.122 175.328 0.037 0.000 1.106 82 H CA -0.647 55.444 56.048 0.071 0.000 1.193 82 H CB 1.742 31.469 29.762 -0.058 0.000 1.594 82 H HN 0.607 nan 8.280 nan 0.000 0.526 83 K N 2.377 122.390 120.400 -0.645 0.000 3.134 83 K HA 0.288 4.608 4.320 -0.000 0.000 0.164 83 K C -0.469 175.665 176.600 -0.776 0.000 1.133 83 K CA 0.158 55.950 56.287 -0.825 0.000 1.402 83 K CB 0.323 32.201 32.500 -1.037 0.000 1.945 83 K HN 0.615 nan 8.250 nan 0.000 0.482 84 E N 0.000 119.809 120.200 -0.651 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.157 56.400 -0.405 0.000 0.976 84 E CB 0.000 29.535 29.700 -0.275 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440