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 1b2x_1_A DATA FIRST_RESID 2 DATA SEQUENCE QVINTFDGVA DYLQTYHKLP DNYITKSEAQ ALGWVASKGN LADVAPGKSI DATA SEQUENCE GGDIFSNREG KLPGKSGRTW READINYTSG FRNSDRILYS SDWLIYKTTD DATA SEQUENCE HYQTFTKIR 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.973 176.000 -0.045 0.000 1.003 2 Q CA 0.000 nan 55.803 nan 0.000 1.022 2 Q CB 0.000 nan 28.738 nan 0.000 1.108 3 V N 1.867 121.745 119.914 -0.060 0.000 2.455 3 V HA 0.612 4.732 4.120 0.000 0.000 0.273 3 V C -0.423 175.622 176.094 -0.081 0.000 1.045 3 V CA -0.452 61.794 62.300 -0.090 0.000 0.976 3 V CB 0.081 31.839 31.823 -0.109 0.000 0.993 3 V HN 0.751 nan 8.190 nan 0.000 0.475 4 I N 8.656 129.169 120.570 -0.094 0.000 2.294 4 I HA 0.383 4.553 4.170 0.000 0.000 0.295 4 I C 0.594 176.686 176.117 -0.041 0.000 1.098 4 I CA 0.209 61.474 61.300 -0.057 0.000 1.277 4 I CB 0.332 38.286 38.000 -0.077 0.000 1.434 4 I HN 0.926 nan 8.210 nan 0.000 0.498 5 N N 2.881 121.562 118.700 -0.031 0.000 2.217 5 N HA -0.010 4.730 4.740 0.000 0.000 0.239 5 N C 0.002 175.480 175.510 -0.054 0.000 1.330 5 N CA -0.372 52.671 53.050 -0.012 0.000 0.838 5 N CB 0.289 38.726 38.487 -0.084 0.000 1.287 5 N HN 0.439 nan 8.380 nan 0.000 0.498 6 T N -3.095 111.435 114.554 -0.040 0.000 2.927 6 T HA 0.463 4.813 4.350 0.000 0.000 0.281 6 T C 0.942 175.622 174.700 -0.033 0.000 0.998 6 T CA -0.569 61.493 62.100 -0.064 0.000 1.019 6 T CB 0.666 69.543 68.868 0.014 0.000 1.061 6 T HN -0.143 nan 8.240 nan 0.000 0.518 7 F N 0.735 120.714 119.950 0.048 0.000 2.095 7 F HA -0.049 4.478 4.527 0.000 0.000 0.298 7 F C 2.406 178.234 175.800 0.047 0.000 1.104 7 F CA 1.636 59.666 58.000 0.049 0.000 1.232 7 F CB -0.530 38.494 39.000 0.039 0.000 0.987 7 F HN 0.589 nan 8.300 nan 0.000 0.475 8 D N -0.432 120.106 120.400 0.229 0.000 2.117 8 D HA -0.101 4.539 4.640 0.000 0.000 0.198 8 D C 2.510 178.878 176.300 0.113 0.000 0.982 8 D CA 1.443 55.527 54.000 0.141 0.000 0.828 8 D CB -0.847 40.014 40.800 0.102 0.000 0.967 8 D HN 0.345 nan 8.370 nan 0.000 0.464 9 G N 0.708 109.568 108.800 0.100 0.000 2.418 9 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 9 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 9 G C 1.866 176.841 174.900 0.126 0.000 1.158 9 G CA 0.658 45.819 45.100 0.101 0.000 0.771 9 G HN 0.226 nan 8.290 nan 0.000 0.545 10 V N 1.438 121.408 119.914 0.095 0.000 2.379 10 V HA -0.035 4.085 4.120 0.000 0.000 0.245 10 V C 3.294 179.442 176.094 0.090 0.000 1.044 10 V CA 1.756 64.099 62.300 0.071 0.000 1.036 10 V CB -0.714 31.110 31.823 0.001 0.000 0.664 10 V HN 0.461 nan 8.190 nan 0.000 0.453 11 A N 0.190 123.080 122.820 0.116 0.000 1.908 11 A HA -0.270 4.051 4.320 0.000 0.000 0.218 11 A C 1.972 179.602 177.584 0.076 0.000 1.181 11 A CA 2.186 54.291 52.037 0.114 0.000 0.627 11 A CB -0.632 18.452 19.000 0.141 0.000 0.818 11 A HN 0.531 nan 8.150 nan 0.000 0.445 12 D N -2.004 118.444 120.400 0.079 0.000 2.178 12 D HA -0.112 4.528 4.640 0.000 0.000 0.202 12 D C 1.636 177.956 176.300 0.032 0.000 0.974 12 D CA 1.158 55.178 54.000 0.033 0.000 0.841 12 D CB -0.383 40.442 40.800 0.042 0.000 0.953 12 D HN 0.586 nan 8.370 nan 0.000 0.478 13 Y N 1.204 121.510 120.300 0.010 0.000 2.163 13 Y HA -0.117 4.433 4.550 0.000 0.000 0.288 13 Y C 2.251 178.136 175.900 -0.024 0.000 1.136 13 Y CA 1.141 59.292 58.100 0.085 0.000 1.147 13 Y CB -0.346 38.153 38.460 0.064 0.000 0.987 13 Y HN -0.103 nan 8.280 nan 0.000 0.509 14 L N -0.246 121.037 121.223 0.100 0.000 2.012 14 L HA -0.317 4.023 4.340 0.000 0.000 0.210 14 L C 2.413 178.991 176.870 -0.486 0.000 1.073 14 L CA 1.824 56.602 54.840 -0.102 0.000 0.748 14 L CB -0.552 41.487 42.059 -0.033 0.000 0.891 14 L HN 0.287 nan 8.230 nan 0.000 0.431 15 Q N -1.406 118.176 119.800 -0.364 0.000 2.378 15 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 15 Q C 1.873 177.432 176.000 -0.734 0.000 0.954 15 Q CA 1.429 56.927 55.803 -0.508 0.000 0.901 15 Q CB 0.211 28.836 28.738 -0.189 0.000 0.981 15 Q HN 0.513 nan 8.270 nan 0.000 0.483 16 T N -1.164 112.982 114.554 -0.680 0.000 3.045 16 T HA 0.011 4.361 4.350 0.000 0.000 0.239 16 T C 0.886 175.002 174.700 -0.974 0.000 1.008 16 T CA 0.546 62.175 62.100 -0.784 0.000 1.143 16 T CB -0.005 68.431 68.868 -0.720 0.000 0.894 16 T HN 0.233 nan 8.240 nan 0.000 0.451 17 Y N 0.275 120.161 120.300 -0.689 0.000 2.497 17 Y HA 0.249 4.799 4.550 0.000 0.000 0.265 17 Y C 0.549 176.226 175.900 -0.371 0.000 1.111 17 Y CA -0.339 57.450 58.100 -0.518 0.000 1.288 17 Y CB -0.302 37.793 38.460 -0.608 0.000 1.082 17 Y HN 0.364 nan 8.280 nan 0.000 0.536 18 H N 0.390 119.253 119.070 -0.345 0.000 2.770 18 H HA -0.195 4.361 4.556 0.000 0.000 0.309 18 H C -0.270 175.115 175.328 0.096 0.000 1.206 18 H CA 0.794 56.534 56.048 -0.513 0.000 1.147 18 H CB -1.581 27.965 29.762 -0.360 0.000 1.422 18 H HN 0.442 nan 8.280 nan 0.000 0.420 19 K N -1.346 119.192 120.400 0.230 0.000 2.736 19 K HA 0.447 4.767 4.320 0.000 0.000 0.290 19 K C -1.312 175.409 176.600 0.202 0.000 1.033 19 K CA -1.133 55.322 56.287 0.280 0.000 0.852 19 K CB 1.213 33.865 32.500 0.253 0.000 1.494 19 K HN 0.022 nan 8.250 nan 0.000 0.378 20 L N 1.499 122.767 121.223 0.074 0.000 2.453 20 L HA 0.413 4.754 4.340 0.000 0.000 0.261 20 L C -1.877 174.918 176.870 -0.126 0.000 1.179 20 L CA -1.927 52.856 54.840 -0.094 0.000 0.813 20 L CB 0.388 42.337 42.059 -0.184 0.000 1.110 20 L HN 0.598 nan 8.230 nan 0.000 0.466 21 P HA 0.013 nan 4.420 nan 0.000 0.273 21 P C -0.355 176.838 177.300 -0.178 0.000 1.250 21 P CA -0.347 62.307 63.100 -0.744 0.000 0.793 21 P CB 0.356 31.453 31.700 -1.005 0.000 1.011 22 D N 0.330 120.631 120.400 -0.166 0.000 2.309 22 D HA -0.192 4.448 4.640 0.000 0.000 0.212 22 D C 0.856 177.106 176.300 -0.083 0.000 0.968 22 D CA 1.107 55.060 54.000 -0.077 0.000 0.882 22 D CB -1.064 39.692 40.800 -0.073 0.000 0.918 22 D HN 0.379 nan 8.370 nan 0.000 0.503 23 N N -0.460 118.147 118.700 -0.154 0.000 2.461 23 N HA -0.134 4.606 4.740 0.000 0.000 0.188 23 N C -0.370 174.922 175.510 -0.362 0.000 1.134 23 N CA -0.040 52.857 53.050 -0.256 0.000 0.878 23 N CB -0.495 37.790 38.487 -0.336 0.000 0.972 23 N HN 0.201 nan 8.380 nan 0.000 0.456 24 Y N 1.601 121.844 120.300 -0.094 0.000 2.308 24 Y HA 0.471 5.021 4.550 0.000 0.000 0.329 24 Y C 0.812 176.682 175.900 -0.051 0.000 1.111 24 Y CA -0.919 57.138 58.100 -0.072 0.000 1.179 24 Y CB 1.115 39.541 38.460 -0.056 0.000 1.201 24 Y HN -0.017 nan 8.280 nan 0.000 0.483 25 I N -0.613 120.006 120.570 0.082 0.000 2.865 25 I HA 0.648 4.818 4.170 0.000 0.000 0.302 25 I C -0.158 175.983 176.117 0.040 0.000 1.140 25 I CA -1.140 60.184 61.300 0.039 0.000 1.021 25 I CB 2.215 40.203 38.000 -0.019 0.000 1.233 25 I HN 0.548 nan 8.210 nan 0.000 0.427 26 T N 0.464 115.046 114.554 0.047 0.000 2.766 26 T HA 0.279 4.629 4.350 0.000 0.000 0.295 26 T C 0.893 175.604 174.700 0.019 0.000 1.024 26 T CA -0.443 61.685 62.100 0.048 0.000 1.018 26 T CB 1.231 70.138 68.868 0.066 0.000 1.002 26 T HN 0.764 nan 8.240 nan 0.000 0.532 27 K N 0.328 120.752 120.400 0.041 0.000 2.020 27 K HA -0.150 4.170 4.320 0.000 0.000 0.212 27 K C 2.640 179.345 176.600 0.175 0.000 1.050 27 K CA 1.722 58.067 56.287 0.098 0.000 0.929 27 K CB -0.714 31.904 32.500 0.197 0.000 0.714 27 K HN 0.677 nan 8.250 nan 0.000 0.443 28 S N 1.113 116.891 115.700 0.129 0.000 2.359 28 S HA -0.183 4.287 4.470 0.000 0.000 0.224 28 S C 1.782 176.445 174.600 0.106 0.000 1.035 28 S CA 1.522 59.793 58.200 0.118 0.000 1.018 28 S CB -0.088 63.162 63.200 0.083 0.000 0.876 28 S HN 0.288 nan 8.310 nan 0.000 0.448 29 E N 0.845 121.092 120.200 0.079 0.000 2.077 29 E HA -0.092 4.258 4.350 0.000 0.000 0.193 29 E C 2.459 179.102 176.600 0.073 0.000 0.989 29 E CA 1.131 57.569 56.400 0.063 0.000 0.800 29 E CB -0.369 29.357 29.700 0.043 0.000 0.746 29 E HN 0.648 nan 8.360 nan 0.000 0.452 30 A N 1.265 124.125 122.820 0.067 0.000 1.877 30 A HA -0.267 4.053 4.320 0.000 0.000 0.216 30 A C 2.089 179.832 177.584 0.265 0.000 1.186 30 A CA 1.507 53.597 52.037 0.089 0.000 0.620 30 A CB -0.518 18.415 19.000 -0.111 0.000 0.822 30 A HN 0.168 nan 8.150 nan 0.000 0.443 31 Q N -0.565 119.446 119.800 0.352 0.000 2.077 31 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 31 Q C 2.394 178.485 176.000 0.152 0.000 0.989 31 Q CA 1.785 57.758 55.803 0.282 0.000 0.853 31 Q CB -0.453 28.413 28.738 0.213 0.000 0.907 31 Q HN 0.694 nan 8.270 nan 0.000 0.418 32 A N 0.559 123.449 122.820 0.116 0.000 1.972 32 A HA -0.139 4.181 4.320 0.000 0.000 0.219 32 A C 1.974 179.600 177.584 0.070 0.000 1.169 32 A CA 1.062 53.144 52.037 0.075 0.000 0.635 32 A CB -0.557 18.479 19.000 0.061 0.000 0.810 32 A HN 0.319 nan 8.150 nan 0.000 0.446 33 L N -1.652 119.622 121.223 0.084 0.000 2.465 33 L HA 0.084 4.424 4.340 0.000 0.000 0.224 33 L C 1.686 178.604 176.870 0.081 0.000 1.145 33 L CA 0.764 55.647 54.840 0.071 0.000 0.834 33 L CB -0.127 41.970 42.059 0.063 0.000 0.944 33 L HN 0.618 nan 8.230 nan 0.000 0.451 34 G N -1.907 106.956 108.800 0.105 0.000 2.164 34 G HA2 -0.253 3.708 3.960 0.000 0.000 0.154 34 G HA3 -0.253 3.708 3.960 0.000 0.000 0.154 34 G C -0.289 174.690 174.900 0.132 0.000 1.014 34 G CA -0.469 44.682 45.100 0.086 0.000 0.683 34 G HN 0.220 nan 8.290 nan 0.000 0.500 35 W N 1.859 123.154 121.300 -0.009 0.000 2.308 35 W HA 0.538 5.198 4.660 0.000 0.000 0.324 35 W C -0.299 176.215 176.519 -0.009 0.000 1.387 35 W CA -0.598 56.737 57.345 -0.017 0.000 1.250 35 W CB 0.909 30.357 29.460 -0.021 0.000 1.257 35 W HN 0.254 nan 8.180 nan 0.000 0.554 36 V N 9.554 129.190 119.914 -0.463 0.000 2.304 36 V HA 0.295 4.415 4.120 0.000 0.000 0.278 36 V C 1.142 176.767 176.094 -0.781 0.000 1.018 36 V CA -0.053 61.906 62.300 -0.569 0.000 0.814 36 V CB 0.279 31.959 31.823 -0.238 0.000 1.021 36 V HN 0.885 nan 8.190 nan 0.000 0.440 37 A N 4.131 126.242 122.820 -1.183 0.000 1.927 37 A HA -0.186 4.134 4.320 0.000 0.000 0.220 37 A C 2.302 179.856 177.584 -0.049 0.000 1.185 37 A CA 2.526 54.199 52.037 -0.607 0.000 0.639 37 A CB -0.441 18.300 19.000 -0.430 0.000 0.820 37 A HN 1.085 nan 8.150 nan 0.000 0.451 38 S N -0.712 114.966 115.700 -0.036 0.000 2.555 38 S HA -0.027 4.444 4.470 0.000 0.000 0.230 38 S C 1.377 176.117 174.600 0.233 0.000 0.978 38 S CA 1.178 59.487 58.200 0.182 0.000 0.934 38 S CB -0.227 63.010 63.200 0.062 0.000 0.766 38 S HN 0.657 nan 8.310 nan 0.000 0.533 39 K N 0.520 120.921 120.400 0.001 0.000 2.361 39 K HA 0.291 4.612 4.320 0.000 0.000 0.194 39 K C 1.135 177.494 176.600 -0.401 0.000 1.032 39 K CA 0.301 56.537 56.287 -0.086 0.000 1.048 39 K CB -0.097 32.356 32.500 -0.078 0.000 0.842 39 K HN 0.433 nan 8.250 nan 0.000 0.526 40 G N 3.617 112.028 108.800 -0.648 0.000 2.305 40 G HA2 -0.261 3.699 3.960 0.000 0.000 0.287 40 G HA3 -0.261 3.699 3.960 0.000 0.000 0.287 40 G C 0.068 174.774 174.900 -0.324 0.000 1.036 40 G CA 0.679 45.176 45.100 -1.004 0.000 0.887 40 G HN 0.515 nan 8.290 nan 0.000 0.505 41 N N -0.474 118.192 118.700 -0.056 0.000 2.238 41 N HA 0.233 4.973 4.740 0.000 0.000 0.222 41 N C 1.633 177.245 175.510 0.170 0.000 1.133 41 N CA 0.166 53.241 53.050 0.041 0.000 0.854 41 N CB 0.186 38.687 38.487 0.023 0.000 1.041 41 N HN 0.416 nan 8.380 nan 0.000 0.510 42 L N 0.989 122.369 121.223 0.263 0.000 2.013 42 L HA -0.025 4.315 4.340 0.000 0.000 0.212 42 L C 2.136 179.064 176.870 0.097 0.000 1.073 42 L CA 2.053 56.967 54.840 0.122 0.000 0.753 42 L CB -0.969 40.957 42.059 -0.223 0.000 0.890 42 L HN 0.290 nan 8.230 nan 0.000 0.432 43 A N -1.351 121.558 122.820 0.149 0.000 2.067 43 A HA -0.148 4.172 4.320 0.000 0.000 0.219 43 A C 1.892 179.499 177.584 0.038 0.000 1.158 43 A CA 1.509 53.598 52.037 0.087 0.000 0.661 43 A CB -0.641 18.382 19.000 0.038 0.000 0.801 43 A HN 0.584 nan 8.150 nan 0.000 0.452 44 D N -0.269 120.156 120.400 0.042 0.000 2.162 44 D HA -0.085 4.555 4.640 0.000 0.000 0.203 44 D C 2.058 178.377 176.300 0.031 0.000 0.967 44 D CA 1.867 55.883 54.000 0.026 0.000 0.840 44 D CB -0.156 40.657 40.800 0.021 0.000 0.972 44 D HN 0.492 nan 8.370 nan 0.000 0.482 45 V N -2.144 117.801 119.914 0.051 0.000 3.590 45 V HA 0.523 4.643 4.120 0.000 0.000 0.265 45 V C 0.808 176.923 176.094 0.035 0.000 1.239 45 V CA 0.549 62.879 62.300 0.051 0.000 1.117 45 V CB 0.097 31.972 31.823 0.086 0.000 0.818 45 V HN 0.070 nan 8.190 nan 0.000 0.451 46 A N 0.895 123.728 122.820 0.022 0.000 3.409 46 A HA 0.702 5.022 4.320 0.000 0.000 0.282 46 A C -2.969 174.607 177.584 -0.012 0.000 1.064 46 A CA -1.072 50.962 52.037 -0.003 0.000 0.889 46 A CB 0.111 19.096 19.000 -0.024 0.000 1.251 46 A HN 0.341 nan 8.150 nan 0.000 0.538 47 P HA 0.262 nan 4.420 nan 0.000 0.262 47 P C 1.274 178.552 177.300 -0.037 0.000 1.182 47 P CA 2.258 65.347 63.100 -0.018 0.000 0.761 47 P CB 0.737 32.425 31.700 -0.020 0.000 0.795 48 G N 1.532 110.305 108.800 -0.045 0.000 2.184 48 G HA2 -0.230 3.730 3.960 0.000 0.000 0.264 48 G HA3 -0.230 3.730 3.960 0.000 0.000 0.264 48 G C 0.111 174.950 174.900 -0.102 0.000 0.975 48 G CA 0.058 45.114 45.100 -0.073 0.000 0.642 48 G HN 0.509 nan 8.290 nan 0.000 0.536 49 K N 0.699 121.046 120.400 -0.089 0.000 2.110 49 K HA 0.740 5.060 4.320 0.000 0.000 0.263 49 K C -0.068 176.445 176.600 -0.145 0.000 0.975 49 K CA -0.341 55.854 56.287 -0.154 0.000 0.895 49 K CB 1.741 34.161 32.500 -0.132 0.000 1.060 49 K HN 0.157 nan 8.250 nan 0.000 0.448 50 S N 1.261 116.775 115.700 -0.311 0.000 2.566 50 S HA 0.494 4.964 4.470 0.000 0.000 0.298 50 S C 0.109 174.565 174.600 -0.241 0.000 1.083 50 S CA -0.889 57.120 58.200 -0.319 0.000 0.978 50 S CB 1.126 64.108 63.200 -0.364 0.000 1.073 50 S HN 0.317 nan 8.310 nan 0.000 0.491 51 I N 2.415 122.827 120.570 -0.262 0.000 2.556 51 I HA 0.506 4.676 4.170 0.000 0.000 0.284 51 I C 0.932 177.138 176.117 0.148 0.000 1.114 51 I CA 0.694 61.906 61.300 -0.148 0.000 1.418 51 I CB -0.226 37.588 38.000 -0.309 0.000 1.394 51 I HN 0.854 nan 8.210 nan 0.000 0.552 52 G N 2.664 111.576 108.800 0.187 0.000 2.411 52 G HA2 0.505 4.465 3.960 0.000 0.000 0.295 52 G HA3 0.505 4.465 3.960 0.000 0.000 0.295 52 G C -0.063 174.917 174.900 0.134 0.000 1.542 52 G CA 0.154 45.354 45.100 0.166 0.000 0.814 52 G HN 0.960 nan 8.290 nan 0.000 0.557 53 G N -0.351 108.536 108.800 0.146 0.000 2.231 53 G HA2 -0.174 3.786 3.960 0.000 0.000 0.206 53 G HA3 -0.174 3.786 3.960 0.000 0.000 0.206 53 G C -0.065 174.904 174.900 0.115 0.000 0.996 53 G CA 0.380 45.583 45.100 0.172 0.000 0.645 53 G HN 0.813 nan 8.290 nan 0.000 0.498 54 D N 0.536 120.997 120.400 0.101 0.000 2.339 54 D HA 0.394 5.035 4.640 0.000 0.000 0.245 54 D C 0.953 177.294 176.300 0.068 0.000 1.115 54 D CA -0.034 54.017 54.000 0.085 0.000 0.917 54 D CB 1.240 42.101 40.800 0.102 0.000 1.192 54 D HN 0.273 nan 8.370 nan 0.000 0.428 55 I N 1.545 122.147 120.570 0.054 0.000 2.588 55 I HA -0.022 4.148 4.170 0.000 0.000 0.283 55 I C 0.152 176.336 176.117 0.113 0.000 1.119 55 I CA -0.055 61.275 61.300 0.050 0.000 1.419 55 I CB 0.325 38.334 38.000 0.015 0.000 1.394 55 I HN 0.170 nan 8.210 nan 0.000 0.562 56 F N 5.753 125.690 119.950 -0.022 0.000 2.404 56 F HA 0.266 4.794 4.527 0.000 0.000 0.354 56 F C 1.252 177.027 175.800 -0.041 0.000 1.122 56 F CA -0.186 57.791 58.000 -0.039 0.000 1.080 56 F CB 1.326 40.306 39.000 -0.033 0.000 1.131 56 F HN 0.476 nan 8.300 nan 0.000 0.471 57 S N 3.362 118.687 115.700 -0.625 0.000 2.382 57 S HA -0.205 4.265 4.470 0.000 0.000 0.228 57 S C 0.824 175.135 174.600 -0.483 0.000 1.027 57 S CA 1.318 59.249 58.200 -0.448 0.000 0.991 57 S CB -0.552 62.415 63.200 -0.388 0.000 0.823 57 S HN 0.839 nan 8.310 nan 0.000 0.469 58 N N 0.548 118.703 118.700 -0.908 0.000 2.727 58 N HA -0.197 4.543 4.740 0.000 0.000 0.249 58 N C 0.527 175.870 175.510 -0.278 0.000 1.048 58 N CA 0.422 53.179 53.050 -0.488 0.000 0.714 58 N CB -1.072 37.249 38.487 -0.277 0.000 0.959 58 N HN 0.424 nan 8.380 nan 0.000 0.544 59 R N -0.052 120.275 120.500 -0.289 0.000 2.092 59 R HA -0.026 4.314 4.340 0.000 0.000 0.231 59 R C 1.128 177.362 176.300 -0.110 0.000 1.119 59 R CA 1.364 57.361 56.100 -0.170 0.000 0.970 59 R CB -0.023 30.175 30.300 -0.169 0.000 0.864 59 R HN 0.357 nan 8.270 nan 0.000 0.440 60 E N -0.440 119.700 120.200 -0.101 0.000 2.478 60 E HA -0.013 4.337 4.350 0.000 0.000 0.198 60 E C 1.083 177.662 176.600 -0.034 0.000 1.046 60 E CA 0.844 57.218 56.400 -0.042 0.000 0.870 60 E CB 0.113 29.815 29.700 0.004 0.000 0.818 60 E HN 0.526 nan 8.360 nan 0.000 0.527 61 G N 2.047 110.807 108.800 -0.066 0.000 2.179 61 G HA2 -0.376 3.584 3.960 0.000 0.000 0.257 61 G HA3 -0.376 3.584 3.960 0.000 0.000 0.257 61 G C 0.960 175.817 174.900 -0.072 0.000 1.010 61 G CA 0.944 46.004 45.100 -0.067 0.000 0.736 61 G HN 0.314 nan 8.290 nan 0.000 0.513 62 K N -0.909 119.452 120.400 -0.066 0.000 2.062 62 K HA 0.128 4.448 4.320 0.000 0.000 0.205 62 K C 1.420 177.876 176.600 -0.240 0.000 1.051 62 K CA 0.654 56.920 56.287 -0.035 0.000 0.941 62 K CB 0.053 32.671 32.500 0.198 0.000 0.719 62 K HN 0.455 nan 8.250 nan 0.000 0.440 63 L N 3.181 124.085 121.223 -0.531 0.000 2.375 63 L HA 0.197 4.537 4.340 0.000 0.000 0.271 63 L C -2.168 174.469 176.870 -0.388 0.000 1.107 63 L CA -2.400 51.927 54.840 -0.854 0.000 0.806 63 L CB 0.427 41.471 42.059 -1.693 0.000 1.146 63 L HN -0.041 nan 8.230 nan 0.000 0.447 64 P HA 0.037 nan 4.420 nan 0.000 0.264 64 P C -0.239 177.195 177.300 0.224 0.000 1.193 64 P CA -0.026 63.109 63.100 0.059 0.000 0.763 64 P CB 0.589 32.371 31.700 0.137 0.000 0.810 65 G N 2.382 111.263 108.800 0.136 0.000 2.434 65 G HA2 0.627 4.587 3.960 0.000 0.000 0.330 65 G HA3 0.627 4.587 3.960 0.000 0.000 0.330 65 G C -1.037 173.910 174.900 0.079 0.000 1.155 65 G CA -0.518 44.667 45.100 0.142 0.000 0.917 65 G HN 0.568 nan 8.290 nan 0.000 0.493 66 K N -0.051 120.373 120.400 0.041 0.000 2.589 66 K HA 0.312 4.633 4.320 0.000 0.000 0.265 66 K C -0.576 176.008 176.600 -0.027 0.000 0.935 66 K CA -0.604 55.682 56.287 -0.000 0.000 0.850 66 K CB 1.392 33.882 32.500 -0.017 0.000 1.372 66 K HN 0.530 nan 8.250 nan 0.000 0.420 67 S N 1.075 116.760 115.700 -0.025 0.000 2.537 67 S HA 0.320 4.790 4.470 0.000 0.000 0.286 67 S C 1.099 175.667 174.600 -0.053 0.000 1.299 67 S CA 0.769 58.949 58.200 -0.032 0.000 1.067 67 S CB 0.813 63.999 63.200 -0.024 0.000 0.864 67 S HN 1.002 nan 8.310 nan 0.000 0.494 68 G N 2.263 111.026 108.800 -0.062 0.000 2.199 68 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 68 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 68 G C 0.113 174.934 174.900 -0.131 0.000 0.982 68 G CA 0.211 45.262 45.100 -0.082 0.000 0.632 68 G HN 0.766 nan 8.290 nan 0.000 0.529 69 R N 1.457 121.868 120.500 -0.148 0.000 2.254 69 R HA 0.564 4.904 4.340 0.000 0.000 0.318 69 R C 0.244 176.388 176.300 -0.260 0.000 1.031 69 R CA 0.510 56.454 56.100 -0.260 0.000 0.905 69 R CB 0.574 30.704 30.300 -0.283 0.000 1.050 69 R HN 0.351 nan 8.270 nan 0.000 0.456 70 T N 0.523 114.868 114.554 -0.348 0.000 2.887 70 T HA 0.504 4.854 4.350 0.000 0.000 0.288 70 T C -0.899 173.564 174.700 -0.395 0.000 1.021 70 T CA -0.776 61.178 62.100 -0.244 0.000 1.000 70 T CB 1.056 69.828 68.868 -0.160 0.000 1.034 70 T HN 0.567 nan 8.240 nan 0.000 0.467 71 W N 0.906 122.118 121.300 -0.147 0.000 2.666 71 W HA 0.715 5.375 4.660 0.000 0.000 0.334 71 W C 0.490 176.883 176.519 -0.209 0.000 1.051 71 W CA -0.966 56.274 57.345 -0.175 0.000 1.224 71 W CB 1.962 31.399 29.460 -0.038 0.000 1.405 71 W HN 0.567 nan 8.180 nan 0.000 0.513 72 R N 1.350 121.715 120.500 -0.226 0.000 2.888 72 R HA 0.545 4.885 4.340 0.000 0.000 0.266 72 R C -0.762 175.321 176.300 -0.363 0.000 1.020 72 R CA -1.170 54.700 56.100 -0.383 0.000 0.963 72 R CB 2.467 32.381 30.300 -0.644 0.000 1.197 72 R HN 0.614 nan 8.270 nan 0.000 0.481 73 E N 0.288 120.447 120.200 -0.068 0.000 2.369 73 E HA 0.802 5.152 4.350 0.000 0.000 0.270 73 E C -1.666 175.053 176.600 0.198 0.000 0.909 73 E CA -1.220 55.242 56.400 0.104 0.000 0.775 73 E CB 2.268 32.060 29.700 0.153 0.000 1.270 73 E HN 0.575 nan 8.360 nan 0.000 0.445 74 A N 1.882 124.814 122.820 0.187 0.000 2.520 74 A HA 0.473 4.793 4.320 0.000 0.000 0.298 74 A C -1.584 176.057 177.584 0.095 0.000 1.051 74 A CA -0.945 51.136 52.037 0.072 0.000 0.690 74 A CB 1.496 20.349 19.000 -0.245 0.000 1.281 74 A HN 0.647 nan 8.150 nan 0.000 0.402 75 D N 1.181 121.673 120.400 0.153 0.000 2.382 75 D HA 0.475 5.115 4.640 0.000 0.000 0.245 75 D C 0.023 176.378 176.300 0.092 0.000 1.120 75 D CA 0.549 54.601 54.000 0.086 0.000 0.890 75 D CB 0.643 41.458 40.800 0.024 0.000 1.201 75 D HN 0.314 nan 8.370 nan 0.000 0.433 76 I N 2.354 122.876 120.570 -0.081 0.000 2.603 76 I HA 0.208 4.378 4.170 0.000 0.000 0.300 76 I C 0.447 176.452 176.117 -0.187 0.000 1.017 76 I CA -0.568 60.584 61.300 -0.246 0.000 1.098 76 I CB 1.673 39.173 38.000 -0.833 0.000 1.279 76 I HN 0.390 nan 8.210 nan 0.000 0.437 77 N N 2.187 120.791 118.700 -0.160 0.000 2.800 77 N HA -0.286 4.454 4.740 0.000 0.000 0.250 77 N C -0.495 174.990 175.510 -0.041 0.000 1.078 77 N CA 0.788 53.777 53.050 -0.102 0.000 0.804 77 N CB -1.670 36.757 38.487 -0.101 0.000 1.135 77 N HN 0.631 nan 8.380 nan 0.000 0.565 78 Y N 0.692 120.925 120.300 -0.112 0.000 2.304 78 Y HA 0.410 4.960 4.550 0.000 0.000 0.328 78 Y C 1.507 177.345 175.900 -0.104 0.000 1.123 78 Y CA 0.864 58.907 58.100 -0.095 0.000 1.218 78 Y CB 0.968 39.365 38.460 -0.105 0.000 1.207 78 Y HN 0.031 nan 8.280 nan 0.000 0.495 79 T N 1.879 115.819 114.554 -1.024 0.000 3.254 79 T HA 0.168 4.518 4.350 0.000 0.000 0.267 79 T C -0.638 173.507 174.700 -0.924 0.000 0.946 79 T CA 0.516 62.174 62.100 -0.737 0.000 0.991 79 T CB 0.018 68.668 68.868 -0.364 0.000 1.205 79 T HN 0.604 nan 8.240 nan 0.000 0.494 80 S N -0.446 114.633 115.700 -1.034 0.000 2.595 80 S HA 0.653 5.123 4.470 0.000 0.000 0.270 80 S C 0.022 174.518 174.600 -0.174 0.000 1.145 80 S CA 0.031 57.958 58.200 -0.455 0.000 0.825 80 S CB 1.328 64.397 63.200 -0.219 0.000 1.107 80 S HN 1.217 nan 8.310 nan 0.000 0.461 81 G N 0.661 109.481 108.800 0.033 0.000 2.584 81 G HA2 -0.026 3.934 3.960 0.000 0.000 0.229 81 G HA3 -0.026 3.934 3.960 0.000 0.000 0.229 81 G C -0.579 174.432 174.900 0.185 0.000 1.320 81 G CA -0.322 44.816 45.100 0.063 0.000 0.891 81 G HN 1.189 nan 8.290 nan 0.000 0.573 82 F N 1.702 121.801 119.950 0.248 0.000 2.545 82 F HA 0.435 4.962 4.527 0.000 0.000 0.348 82 F C 1.927 177.924 175.800 0.329 0.000 1.163 82 F CA 0.316 58.478 58.000 0.270 0.000 1.331 82 F CB 0.420 39.535 39.000 0.192 0.000 1.138 82 F HN 0.497 nan 8.300 nan 0.000 0.602 83 R N 1.432 122.189 120.500 0.428 0.000 2.784 83 R HA 0.064 4.404 4.340 0.000 0.000 0.266 83 R C 0.086 176.561 176.300 0.291 0.000 1.044 83 R CA -0.366 55.881 56.100 0.245 0.000 1.151 83 R CB 0.141 30.512 30.300 0.119 0.000 1.037 83 R HN 0.711 nan 8.270 nan 0.000 0.478 84 N N -1.086 117.732 118.700 0.198 0.000 2.620 84 N HA 0.046 4.786 4.740 0.000 0.000 0.307 84 N C 0.082 175.530 175.510 -0.104 0.000 1.316 84 N CA -0.575 52.540 53.050 0.108 0.000 0.931 84 N CB 0.248 38.791 38.487 0.092 0.000 1.116 84 N HN 0.454 nan 8.380 nan 0.000 0.573 85 S N -3.000 112.587 115.700 -0.188 0.000 2.572 85 S HA 0.212 4.682 4.470 0.000 0.000 0.228 85 S C -0.738 173.631 174.600 -0.387 0.000 0.963 85 S CA -0.546 57.326 58.200 -0.547 0.000 0.939 85 S CB -0.555 62.525 63.200 -0.201 0.000 0.804 85 S HN 0.449 nan 8.310 nan 0.000 0.480 86 D N 2.601 122.883 120.400 -0.197 0.000 2.232 86 D HA 0.519 5.159 4.640 0.000 0.000 0.242 86 D C 0.019 176.263 176.300 -0.092 0.000 1.093 86 D CA -0.164 53.805 54.000 -0.052 0.000 0.845 86 D CB 0.904 41.680 40.800 -0.039 0.000 1.124 86 D HN 0.114 nan 8.370 nan 0.000 0.467 87 R N 1.574 122.085 120.500 0.017 0.000 2.698 87 R HA 0.541 4.881 4.340 0.000 0.000 0.275 87 R C -0.715 175.754 176.300 0.281 0.000 1.001 87 R CA -0.829 55.291 56.100 0.033 0.000 0.896 87 R CB 2.211 32.456 30.300 -0.091 0.000 1.218 87 R HN 0.455 nan 8.270 nan 0.000 0.462 88 I N 2.469 123.196 120.570 0.261 0.000 2.377 88 I HA 0.329 4.499 4.170 0.000 0.000 0.293 88 I C -0.936 175.388 176.117 0.344 0.000 0.987 88 I CA -0.884 60.646 61.300 0.384 0.000 1.185 88 I CB 0.949 39.152 38.000 0.339 0.000 1.341 88 I HN 0.225 nan 8.210 nan 0.000 0.455 89 L N 8.678 130.113 121.223 0.353 0.000 2.313 89 L HA 0.445 4.786 4.340 0.000 0.000 0.283 89 L C -1.100 176.110 176.870 0.566 0.000 1.013 89 L CA -0.625 54.379 54.840 0.273 0.000 0.816 89 L CB 1.160 43.184 42.059 -0.058 0.000 1.236 89 L HN 0.570 nan 8.230 nan 0.000 0.419 90 Y N 0.658 121.203 120.300 0.409 0.000 2.442 90 Y HA 0.683 5.233 4.550 0.000 0.000 0.344 90 Y C 0.038 175.941 175.900 0.004 0.000 0.976 90 Y CA -1.372 56.911 58.100 0.304 0.000 1.040 90 Y CB 1.230 39.842 38.460 0.253 0.000 1.228 90 Y HN 0.554 nan 8.280 nan 0.000 0.451 91 S N 0.669 116.130 115.700 -0.398 0.000 2.693 91 S HA 0.321 4.791 4.470 0.000 0.000 0.276 91 S C 0.884 174.966 174.600 -0.863 0.000 1.192 91 S CA -0.110 57.494 58.200 -0.993 0.000 0.994 91 S CB 1.174 63.377 63.200 -1.662 0.000 1.012 91 S HN 1.033 nan 8.310 nan 0.000 0.550 92 S N 0.095 115.314 115.700 -0.802 0.000 2.442 92 S HA -0.119 4.352 4.470 0.000 0.000 0.236 92 S C 0.799 174.881 174.600 -0.863 0.000 1.007 92 S CA 0.944 58.678 58.200 -0.776 0.000 0.965 92 S CB -0.786 62.138 63.200 -0.459 0.000 0.773 92 S HN 0.899 nan 8.310 nan 0.000 0.504 93 D N -0.824 119.186 120.400 -0.649 0.000 2.388 93 D HA 0.047 4.687 4.640 0.000 0.000 0.221 93 D C -0.334 175.866 176.300 -0.167 0.000 1.133 93 D CA -0.684 53.100 54.000 -0.359 0.000 0.831 93 D CB -1.257 39.430 40.800 -0.189 0.000 0.962 93 D HN 0.616 nan 8.370 nan 0.000 0.502 94 W N 0.060 121.350 121.300 -0.017 0.000 4.301 94 W HA -0.216 4.444 4.660 0.000 0.000 0.360 94 W C -0.465 176.101 176.519 0.078 0.000 1.371 94 W CA -0.444 56.944 57.345 0.071 0.000 0.781 94 W CB -2.273 27.255 29.460 0.114 0.000 2.488 94 W HN 0.058 nan 8.180 nan 0.000 1.350 95 L N 1.809 123.119 121.223 0.146 0.000 2.371 95 L HA 0.488 4.829 4.340 0.000 0.000 0.272 95 L C 0.837 177.948 176.870 0.402 0.000 1.124 95 L CA -0.736 54.257 54.840 0.254 0.000 0.816 95 L CB 0.443 42.681 42.059 0.299 0.000 1.129 95 L HN -0.117 nan 8.230 nan 0.000 0.448 96 I N 2.767 123.545 120.570 0.346 0.000 2.499 96 I HA 0.364 4.534 4.170 0.000 0.000 0.288 96 I C -0.782 175.452 176.117 0.197 0.000 1.048 96 I CA -0.512 61.014 61.300 0.377 0.000 1.062 96 I CB 1.577 39.739 38.000 0.270 0.000 1.238 96 I HN 0.402 nan 8.210 nan 0.000 0.426 97 Y N 4.262 124.715 120.300 0.255 0.000 2.562 97 Y HA 0.562 5.112 4.550 0.000 0.000 0.343 97 Y C 0.215 176.212 175.900 0.162 0.000 1.025 97 Y CA -0.846 57.345 58.100 0.152 0.000 1.082 97 Y CB 2.219 40.705 38.460 0.043 0.000 1.264 97 Y HN 0.475 nan 8.280 nan 0.000 0.478 98 K N -0.191 120.342 120.400 0.222 0.000 2.328 98 K HA 0.786 5.106 4.320 0.000 0.000 0.246 98 K C -1.348 175.324 176.600 0.120 0.000 0.955 98 K CA -0.711 55.632 56.287 0.093 0.000 0.817 98 K CB 2.367 34.572 32.500 -0.491 0.000 1.208 98 K HN 0.613 nan 8.250 nan 0.000 0.432 99 T N 0.071 114.670 114.554 0.075 0.000 2.893 99 T HA 0.335 4.685 4.350 0.000 0.000 0.293 99 T C -0.087 174.568 174.700 -0.075 0.000 1.027 99 T CA -0.423 61.581 62.100 -0.159 0.000 0.988 99 T CB 1.432 70.001 68.868 -0.498 0.000 1.043 99 T HN 0.772 nan 8.240 nan 0.000 0.461 100 T N -0.180 114.309 114.554 -0.108 0.000 3.145 100 T HA 0.258 4.608 4.350 0.000 0.000 0.281 100 T C 0.102 174.748 174.700 -0.090 0.000 1.003 100 T CA -0.177 61.898 62.100 -0.042 0.000 0.901 100 T CB -0.088 68.785 68.868 0.010 0.000 1.112 100 T HN 0.642 nan 8.240 nan 0.000 0.535 101 D N -0.089 120.224 120.400 -0.144 0.000 2.804 101 D HA 0.118 4.758 4.640 0.000 0.000 0.308 101 D C -0.082 176.195 176.300 -0.039 0.000 1.371 101 D CA -0.751 53.205 54.000 -0.075 0.000 0.823 101 D CB -1.311 39.445 40.800 -0.074 0.000 1.126 101 D HN 0.465 nan 8.370 nan 0.000 0.467 102 H N 0.177 119.112 119.070 -0.226 0.000 2.680 102 H HA -0.269 4.287 4.556 0.000 0.000 0.328 102 H C -0.432 174.806 175.328 -0.150 0.000 1.139 102 H CA 0.815 56.701 56.048 -0.270 0.000 1.124 102 H CB -1.759 27.976 29.762 -0.046 0.000 1.584 102 H HN 0.280 nan 8.280 nan 0.000 0.410 103 Y N -3.194 117.048 120.300 -0.097 0.000 4.753 103 Y HA -0.434 4.116 4.550 0.000 0.000 0.232 103 Y C 1.764 177.493 175.900 -0.286 0.000 1.029 103 Y CA 1.310 59.276 58.100 -0.224 0.000 1.996 103 Y CB -2.023 36.565 38.460 0.212 0.000 1.602 103 Y HN 0.625 nan 8.280 nan 0.000 0.621 104 Q N 0.157 119.869 119.800 -0.146 0.000 2.049 104 Q HA -0.012 4.328 4.340 0.000 0.000 0.198 104 Q C 1.114 176.998 176.000 -0.193 0.000 0.971 104 Q CA 1.668 57.420 55.803 -0.085 0.000 0.833 104 Q CB 0.204 28.913 28.738 -0.048 0.000 0.896 104 Q HN 0.618 nan 8.270 nan 0.000 0.434 105 T N -2.252 112.074 114.554 -0.381 0.000 2.903 105 T HA 0.640 4.990 4.350 0.000 0.000 0.299 105 T C -0.952 173.416 174.700 -0.554 0.000 1.093 105 T CA -0.827 61.092 62.100 -0.302 0.000 1.002 105 T CB 1.356 70.154 68.868 -0.117 0.000 1.127 105 T HN -0.034 nan 8.240 nan 0.000 0.488 106 F N 0.798 120.756 119.950 0.013 0.000 2.576 106 F HA 0.734 5.261 4.527 0.000 0.000 0.313 106 F C 0.494 176.364 175.800 0.116 0.000 1.078 106 F CA -0.628 57.397 58.000 0.042 0.000 0.921 106 F CB 2.814 41.808 39.000 -0.009 0.000 1.232 106 F HN 0.945 nan 8.300 nan 0.000 0.459 107 T N -1.112 113.619 114.554 0.295 0.000 2.893 107 T HA 0.430 4.780 4.350 0.000 0.000 0.293 107 T C -0.872 173.831 174.700 0.005 0.000 1.027 107 T CA -1.155 61.041 62.100 0.161 0.000 0.988 107 T CB 1.958 70.833 68.868 0.012 0.000 1.043 107 T HN 0.636 nan 8.240 nan 0.000 0.461 108 K N 1.768 122.014 120.400 -0.257 0.000 2.382 108 K HA 0.355 4.675 4.320 0.000 0.000 0.275 108 K C 0.689 177.090 176.600 -0.332 0.000 1.009 108 K CA -0.389 55.465 56.287 -0.723 0.000 0.970 108 K CB 0.248 32.397 32.500 -0.584 0.000 0.934 108 K HN 0.778 nan 8.250 nan 0.000 0.479 109 I N -0.353 120.056 120.570 -0.268 0.000 4.526 109 I HA 0.307 4.477 4.170 0.000 0.000 0.330 109 I C 0.013 176.091 176.117 -0.065 0.000 1.323 109 I CA -0.657 60.567 61.300 -0.128 0.000 1.218 109 I CB 0.444 38.386 38.000 -0.097 0.000 1.233 109 I HN 0.302 nan 8.210 nan 0.000 0.430 110 R N 0.000 120.461 120.500 -0.065 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 110 R CB 0.000 30.337 30.300 0.061 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535