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 2zop_1_B DATA FIRST_RESID 2 DATA SEQUENCE RTRSQVWAQK AYEKVREAAK GEGRGEYRDX ALKLPVLVRQ AGLSQALAFV DATA SEQUENCE DSRGKEAHKA LGNDLAQVLG YRDLRELAEA AREAELLQYL RLTREVLAAA DATA SEQUENCE EWFKRFAQAL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.242 176.300 -0.097 0.000 0.893 2 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 2 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 3 T N 3.127 117.622 114.554 -0.097 0.000 2.946 3 T HA 0.015 4.365 4.350 -0.000 0.000 0.312 3 T C 1.368 175.942 174.700 -0.210 0.000 1.066 3 T CA 0.608 62.637 62.100 -0.118 0.000 1.138 3 T CB 1.160 69.984 68.868 -0.074 0.000 1.014 3 T HN 0.238 nan 8.240 nan 0.000 0.544 4 R N 1.980 122.315 120.500 -0.275 0.000 2.075 4 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 4 R C 2.660 178.498 176.300 -0.770 0.000 1.126 4 R CA 1.864 57.643 56.100 -0.535 0.000 0.963 4 R CB -0.487 29.485 30.300 -0.547 0.000 0.858 4 R HN 0.595 nan 8.270 nan 0.000 0.435 5 S N 0.089 115.547 115.700 -0.403 0.000 2.382 5 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 5 S C 1.916 176.470 174.600 -0.077 0.000 1.027 5 S CA 1.532 59.716 58.200 -0.027 0.000 0.991 5 S CB -0.141 63.249 63.200 0.316 0.000 0.823 5 S HN 0.529 nan 8.310 nan 0.000 0.469 6 Q N 0.102 119.793 119.800 -0.182 0.000 2.124 6 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 6 Q C 1.961 177.792 176.000 -0.282 0.000 0.977 6 Q CA 1.672 57.312 55.803 -0.272 0.000 0.850 6 Q CB -0.090 28.542 28.738 -0.177 0.000 0.901 6 Q HN 0.497 nan 8.270 nan 0.000 0.429 7 V N -0.284 119.469 119.914 -0.268 0.000 2.358 7 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 7 V C 1.942 177.990 176.094 -0.076 0.000 1.047 7 V CA 1.572 63.751 62.300 -0.201 0.000 1.035 7 V CB -0.720 30.951 31.823 -0.252 0.000 0.658 7 V HN 0.540 nan 8.190 nan 0.000 0.452 8 W N 0.253 121.506 121.300 -0.078 0.000 2.363 8 W HA -0.091 4.569 4.660 0.000 0.000 0.296 8 W C 2.725 179.133 176.519 -0.184 0.000 1.212 8 W CA 1.330 58.658 57.345 -0.028 0.000 1.260 8 W CB -1.423 28.121 29.460 0.140 0.000 1.131 8 W HN 0.314 nan 8.180 nan 0.000 0.530 9 A N 0.510 123.136 122.820 -0.323 0.000 1.883 9 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 9 A C 2.009 179.380 177.584 -0.355 0.000 1.186 9 A CA 1.938 53.553 52.037 -0.704 0.000 0.624 9 A CB -0.950 17.064 19.000 -1.643 0.000 0.822 9 A HN 0.404 nan 8.150 nan 0.000 0.444 10 Q N -0.417 119.218 119.800 -0.275 0.000 2.119 10 Q HA -0.161 4.179 4.340 -0.000 0.000 0.201 10 Q C 2.016 177.932 176.000 -0.139 0.000 0.972 10 Q CA 1.591 57.295 55.803 -0.165 0.000 0.847 10 Q CB -0.203 28.472 28.738 -0.105 0.000 0.903 10 Q HN 0.672 nan 8.270 nan 0.000 0.433 11 K N 0.517 120.859 120.400 -0.097 0.000 2.103 11 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 11 K C 2.110 178.625 176.600 -0.141 0.000 1.052 11 K CA 0.974 57.223 56.287 -0.063 0.000 0.945 11 K CB -0.088 32.443 32.500 0.050 0.000 0.722 11 K HN 0.103 nan 8.250 nan 0.000 0.443 12 A N 1.041 123.717 122.820 -0.239 0.000 1.898 12 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 12 A C 2.062 179.339 177.584 -0.513 0.000 1.181 12 A CA 1.209 52.876 52.037 -0.617 0.000 0.620 12 A CB -0.726 17.856 19.000 -0.697 0.000 0.819 12 A HN 0.406 nan 8.150 nan 0.000 0.442 13 Y N 1.243 121.090 120.300 -0.754 0.000 2.128 13 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 13 Y C 2.191 177.808 175.900 -0.473 0.000 1.154 13 Y CA 2.035 59.522 58.100 -1.022 0.000 1.149 13 Y CB -0.392 37.276 38.460 -1.320 0.000 0.976 13 Y HN 0.373 nan 8.280 nan 0.000 0.505 14 E N 0.405 120.314 120.200 -0.485 0.000 2.077 14 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 14 E C 2.101 178.561 176.600 -0.234 0.000 0.989 14 E CA 1.245 57.391 56.400 -0.424 0.000 0.800 14 E CB -0.177 29.362 29.700 -0.267 0.000 0.746 14 E HN 0.442 nan 8.360 nan 0.000 0.452 15 K N 0.641 120.970 120.400 -0.118 0.000 2.026 15 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 15 K C 2.363 178.994 176.600 0.051 0.000 1.048 15 K CA 0.673 56.990 56.287 0.049 0.000 0.929 15 K CB -0.760 31.918 32.500 0.297 0.000 0.713 15 K HN 0.044 nan 8.250 nan 0.000 0.439 16 V N 1.394 121.351 119.914 0.072 0.000 2.343 16 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 16 V C 2.627 178.715 176.094 -0.010 0.000 1.051 16 V CA 1.663 64.048 62.300 0.141 0.000 1.036 16 V CB -0.514 31.473 31.823 0.274 0.000 0.654 16 V HN 0.324 nan 8.190 nan 0.000 0.451 17 R N 0.073 120.522 120.500 -0.086 0.000 2.096 17 R HA -0.231 4.109 4.340 -0.000 0.000 0.240 17 R C 2.365 178.596 176.300 -0.116 0.000 1.139 17 R CA 2.246 58.272 56.100 -0.124 0.000 0.952 17 R CB -0.199 29.920 30.300 -0.302 0.000 0.854 17 R HN 0.693 nan 8.270 nan 0.000 0.436 18 E N -0.254 119.866 120.200 -0.133 0.000 2.031 18 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 18 E C 2.021 178.530 176.600 -0.152 0.000 0.994 18 E CA 1.147 57.475 56.400 -0.120 0.000 0.800 18 E CB -0.224 29.417 29.700 -0.099 0.000 0.752 18 E HN 0.431 nan 8.360 nan 0.000 0.447 19 A N 1.675 124.344 122.820 -0.253 0.000 1.978 19 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 19 A C 2.413 179.843 177.584 -0.257 0.000 1.170 19 A CA 1.671 53.453 52.037 -0.425 0.000 0.636 19 A CB -0.663 17.631 19.000 -1.177 0.000 0.810 19 A HN 0.294 nan 8.150 nan 0.000 0.448 20 A N -0.362 122.370 122.820 -0.147 0.000 2.019 20 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 20 A C 2.060 179.620 177.584 -0.040 0.000 1.164 20 A CA 1.694 53.702 52.037 -0.049 0.000 0.644 20 A CB -0.325 18.680 19.000 0.009 0.000 0.805 20 A HN 0.591 nan 8.150 nan 0.000 0.449 21 K N -0.371 119.994 120.400 -0.059 0.000 2.076 21 K HA 0.056 4.376 4.320 -0.000 0.000 0.204 21 K C 1.333 177.910 176.600 -0.039 0.000 1.051 21 K CA 0.595 56.857 56.287 -0.042 0.000 0.949 21 K CB -0.237 32.235 32.500 -0.047 0.000 0.726 21 K HN 0.425 nan 8.250 nan 0.000 0.443 22 G N 1.224 109.990 108.800 -0.056 0.000 2.580 22 G HA2 0.070 4.030 3.960 -0.000 0.000 0.278 22 G HA3 0.070 4.030 3.960 -0.000 0.000 0.278 22 G C -0.407 174.475 174.900 -0.030 0.000 1.212 22 G CA -0.549 44.525 45.100 -0.043 0.000 0.939 22 G HN -0.019 nan 8.290 nan 0.000 0.513 23 E N -0.650 119.538 120.200 -0.020 0.000 2.383 23 E HA 0.371 4.721 4.350 -0.000 0.000 0.264 23 E C 1.067 177.662 176.600 -0.007 0.000 1.050 23 E CA 1.045 57.439 56.400 -0.010 0.000 0.896 23 E CB 1.181 30.875 29.700 -0.010 0.000 0.982 23 E HN 1.044 nan 8.360 nan 0.000 0.424 24 G N 2.797 111.599 108.800 0.005 0.000 2.157 24 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.239 24 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.239 24 G C 1.039 175.975 174.900 0.059 0.000 0.982 24 G CA 0.627 45.737 45.100 0.016 0.000 0.650 24 G HN 0.590 nan 8.290 nan 0.000 0.527 25 R N 0.055 120.581 120.500 0.043 0.000 2.127 25 R HA 0.071 4.411 4.340 -0.000 0.000 0.238 25 R C 2.505 178.891 176.300 0.143 0.000 1.134 25 R CA 1.887 58.026 56.100 0.066 0.000 0.975 25 R CB -0.789 29.529 30.300 0.029 0.000 0.865 25 R HN 0.565 nan 8.270 nan 0.000 0.447 26 G N 1.383 110.248 108.800 0.108 0.000 2.402 26 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 26 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 26 G C 1.136 176.129 174.900 0.155 0.000 1.162 26 G CA 0.647 45.818 45.100 0.118 0.000 0.777 26 G HN 0.454 nan 8.290 nan 0.000 0.539 27 E N -0.684 119.600 120.200 0.140 0.000 2.106 27 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 27 E C 2.049 178.837 176.600 0.314 0.000 0.984 27 E CA 0.750 57.254 56.400 0.173 0.000 0.806 27 E CB -0.261 29.385 29.700 -0.090 0.000 0.750 27 E HN 0.555 nan 8.360 nan 0.000 0.458 28 Y N 1.988 122.367 120.300 0.132 0.000 2.097 28 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 28 Y C 2.574 178.562 175.900 0.147 0.000 1.152 28 Y CA 2.128 60.312 58.100 0.140 0.000 1.136 28 Y CB -0.021 38.504 38.460 0.107 0.000 0.975 28 Y HN -0.166 nan 8.280 nan 0.000 0.498 29 R N 0.883 121.593 120.500 0.350 0.000 2.083 29 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 29 R C 0.471 176.849 176.300 0.131 0.000 1.137 29 R CA 1.499 57.743 56.100 0.239 0.000 0.951 29 R CB -0.615 29.816 30.300 0.218 0.000 0.851 29 R HN 0.288 nan 8.270 nan 0.000 0.434 33 L N 0.252 121.484 121.223 0.016 0.000 2.201 33 L HA -0.015 4.325 4.340 -0.000 0.000 0.212 33 L C 2.116 178.976 176.870 -0.017 0.000 1.105 33 L CA 1.183 56.031 54.840 0.013 0.000 0.775 33 L CB -0.298 41.775 42.059 0.023 0.000 0.913 33 L HN 0.196 nan 8.230 nan 0.000 0.440 34 K N -0.317 120.062 120.400 -0.034 0.000 2.334 34 K HA 0.065 4.385 4.320 -0.000 0.000 0.195 34 K C 1.916 178.477 176.600 -0.066 0.000 1.045 34 K CA 0.284 56.538 56.287 -0.054 0.000 1.004 34 K CB -0.059 32.406 32.500 -0.059 0.000 0.837 34 K HN 0.082 nan 8.250 nan 0.000 0.510 35 L N 2.351 123.538 121.223 -0.061 0.000 2.043 35 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 35 L C -1.141 175.688 176.870 -0.069 0.000 1.075 35 L CA 2.016 56.816 54.840 -0.067 0.000 0.752 35 L CB -1.256 40.748 42.059 -0.090 0.000 0.891 35 L HN 0.027 nan 8.230 nan 0.000 0.432 36 P HA -0.169 nan 4.420 nan 0.000 0.214 36 P C 2.136 179.394 177.300 -0.070 0.000 1.163 36 P CA 1.498 64.561 63.100 -0.062 0.000 0.883 36 P CB -0.105 31.560 31.700 -0.058 0.000 0.788 37 V N -0.636 119.235 119.914 -0.072 0.000 2.490 37 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 37 V C 2.138 178.178 176.094 -0.091 0.000 1.061 37 V CA 1.556 63.810 62.300 -0.076 0.000 1.064 37 V CB -1.129 30.649 31.823 -0.075 0.000 0.670 37 V HN -0.008 nan 8.190 nan 0.000 0.461 38 L N -0.850 120.309 121.223 -0.106 0.000 2.017 38 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 38 L C 2.501 179.315 176.870 -0.094 0.000 1.073 38 L CA 1.700 56.463 54.840 -0.128 0.000 0.745 38 L CB -0.649 41.325 42.059 -0.142 0.000 0.894 38 L HN 0.230 nan 8.230 nan 0.000 0.432 39 V N -0.336 119.530 119.914 -0.081 0.000 2.295 39 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 39 V C 2.626 178.679 176.094 -0.068 0.000 1.049 39 V CA 1.670 63.924 62.300 -0.077 0.000 1.024 39 V CB -0.617 31.154 31.823 -0.087 0.000 0.648 39 V HN 0.398 nan 8.190 nan 0.000 0.447 40 R N -0.245 120.216 120.500 -0.065 0.000 2.073 40 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 40 R C 2.421 178.693 176.300 -0.047 0.000 1.134 40 R CA 1.531 57.599 56.100 -0.054 0.000 0.952 40 R CB -0.284 29.984 30.300 -0.053 0.000 0.850 40 R HN 0.563 nan 8.270 nan 0.000 0.433 41 Q N -0.606 119.160 119.800 -0.056 0.000 2.123 41 Q HA 0.067 4.407 4.340 -0.000 0.000 0.196 41 Q C 1.785 177.756 176.000 -0.048 0.000 0.958 41 Q CA 1.312 57.084 55.803 -0.052 0.000 0.841 41 Q CB 0.160 28.859 28.738 -0.065 0.000 0.915 41 Q HN 0.283 nan 8.270 nan 0.000 0.455 42 A N 0.356 123.141 122.820 -0.059 0.000 2.169 42 A HA 0.469 4.789 4.320 -0.000 0.000 0.210 42 A C 0.871 178.446 177.584 -0.015 0.000 1.168 42 A CA 0.832 52.841 52.037 -0.048 0.000 0.813 42 A CB 0.137 19.090 19.000 -0.078 0.000 0.861 42 A HN 0.376 nan 8.150 nan 0.000 0.481 43 G N -1.672 107.120 108.800 -0.013 0.000 2.663 43 G HA2 0.041 4.001 3.960 -0.000 0.000 0.686 43 G HA3 0.041 4.001 3.960 -0.000 0.000 0.686 43 G C 0.197 175.099 174.900 0.003 0.000 1.246 43 G CA -0.171 44.942 45.100 0.021 0.000 0.795 43 G HN 0.965 nan 8.290 nan 0.000 0.627 44 L N 1.384 122.585 121.223 -0.036 0.000 1.989 44 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 44 L C 2.906 179.781 176.870 0.007 0.000 1.071 44 L CA 3.422 58.203 54.840 -0.098 0.000 0.749 44 L CB -0.916 40.940 42.059 -0.338 0.000 0.890 44 L HN 0.897 nan 8.230 nan 0.000 0.431 45 S N -0.528 115.263 115.700 0.150 0.000 2.365 45 S HA -0.284 4.186 4.470 -0.000 0.000 0.225 45 S C 1.834 176.473 174.600 0.066 0.000 1.039 45 S CA 1.809 60.088 58.200 0.132 0.000 1.033 45 S CB -0.523 62.775 63.200 0.163 0.000 0.887 45 S HN 0.604 nan 8.310 nan 0.000 0.447 46 Q N 0.830 120.665 119.800 0.059 0.000 2.079 46 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 46 Q C 2.632 178.663 176.000 0.052 0.000 0.974 46 Q CA 1.291 57.120 55.803 0.044 0.000 0.840 46 Q CB -0.446 28.304 28.738 0.019 0.000 0.898 46 Q HN 0.603 nan 8.270 nan 0.000 0.430 47 A N 1.355 124.187 122.820 0.020 0.000 1.883 47 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 47 A C 2.120 179.739 177.584 0.058 0.000 1.186 47 A CA 1.309 53.359 52.037 0.021 0.000 0.624 47 A CB -0.787 18.194 19.000 -0.032 0.000 0.822 47 A HN 0.285 nan 8.150 nan 0.000 0.444 48 L N -1.062 120.168 121.223 0.012 0.000 2.093 48 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 48 L C 3.066 179.942 176.870 0.009 0.000 1.085 48 L CA 0.965 55.798 54.840 -0.012 0.000 0.755 48 L CB -0.625 41.406 42.059 -0.047 0.000 0.904 48 L HN 0.451 nan 8.230 nan 0.000 0.435 49 A N -0.097 122.746 122.820 0.038 0.000 1.930 49 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 49 A C 2.152 179.770 177.584 0.055 0.000 1.175 49 A CA 1.277 53.335 52.037 0.035 0.000 0.627 49 A CB -0.697 18.330 19.000 0.045 0.000 0.815 49 A HN 0.384 nan 8.150 nan 0.000 0.443 50 F N 0.754 120.677 119.950 -0.045 0.000 2.102 50 F HA -0.145 4.382 4.527 0.000 0.000 0.298 50 F C 2.234 177.999 175.800 -0.057 0.000 1.105 50 F CA 1.983 59.953 58.000 -0.050 0.000 1.239 50 F CB -0.387 38.577 39.000 -0.060 0.000 0.991 50 F HN 0.023 nan 8.300 nan 0.000 0.474 51 V N 0.257 120.139 119.914 -0.052 0.000 2.343 51 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 51 V C 2.030 178.021 176.094 -0.172 0.000 1.051 51 V CA 2.256 64.460 62.300 -0.161 0.000 1.036 51 V CB -0.754 31.028 31.823 -0.069 0.000 0.654 51 V HN 0.313 nan 8.190 nan 0.000 0.451 52 D N 0.151 120.484 120.400 -0.112 0.000 2.312 52 D HA -0.091 4.549 4.640 -0.000 0.000 0.211 52 D C 2.078 178.317 176.300 -0.102 0.000 0.964 52 D CA 1.240 55.186 54.000 -0.089 0.000 0.877 52 D CB 0.013 40.778 40.800 -0.057 0.000 0.924 52 D HN 0.580 nan 8.370 nan 0.000 0.515 53 S N -1.152 114.457 115.700 -0.152 0.000 2.540 53 S HA 0.206 4.676 4.470 -0.000 0.000 0.218 53 S C 0.779 175.262 174.600 -0.195 0.000 0.977 53 S CA -0.642 57.472 58.200 -0.144 0.000 0.918 53 S CB 0.279 63.409 63.200 -0.116 0.000 0.806 53 S HN -0.092 nan 8.310 nan 0.000 0.496 54 R N 1.353 121.702 120.500 -0.252 0.000 2.543 54 R HA 0.371 4.711 4.340 -0.000 0.000 0.277 54 R C 1.634 177.884 176.300 -0.084 0.000 1.074 54 R CA 0.297 56.271 56.100 -0.211 0.000 1.076 54 R CB -0.003 30.180 30.300 -0.195 0.000 0.993 54 R HN 0.356 nan 8.270 nan 0.000 0.459 55 G N 2.916 111.687 108.800 -0.047 0.000 2.394 55 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.215 55 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.215 55 G C 0.122 174.998 174.900 -0.040 0.000 1.165 55 G CA 0.270 45.349 45.100 -0.036 0.000 0.784 55 G HN 0.264 nan 8.290 nan 0.000 0.535 56 K N 1.203 121.570 120.400 -0.055 0.000 2.412 56 K HA 0.068 4.388 4.320 -0.000 0.000 0.281 56 K C 1.008 177.557 176.600 -0.086 0.000 1.027 56 K CA -0.117 56.087 56.287 -0.139 0.000 0.989 56 K CB 1.825 34.075 32.500 -0.418 0.000 0.935 56 K HN 0.468 nan 8.250 nan 0.000 0.475 57 E N 2.800 122.962 120.200 -0.063 0.000 2.160 57 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 57 E C 1.400 178.007 176.600 0.012 0.000 0.991 57 E CA 1.317 57.705 56.400 -0.020 0.000 0.810 57 E CB 0.192 29.882 29.700 -0.015 0.000 0.742 57 E HN 0.650 nan 8.360 nan 0.000 0.466 58 A N -0.005 122.806 122.820 -0.015 0.000 1.969 58 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 58 A C 1.693 179.364 177.584 0.146 0.000 1.169 58 A CA 1.423 53.507 52.037 0.078 0.000 0.635 58 A CB -0.711 18.307 19.000 0.029 0.000 0.810 58 A HN 0.419 nan 8.150 nan 0.000 0.445 59 H N -0.517 118.560 119.070 0.011 0.000 2.363 59 H HA 0.008 4.564 4.556 -0.000 0.000 0.301 59 H C 1.849 177.123 175.328 -0.089 0.000 1.074 59 H CA 1.205 57.221 56.048 -0.053 0.000 1.354 59 H CB 0.117 29.832 29.762 -0.079 0.000 1.397 59 H HN 0.391 nan 8.280 nan 0.000 0.516 60 K N 0.493 120.931 120.400 0.064 0.000 2.296 60 K HA 0.027 4.347 4.320 -0.000 0.000 0.200 60 K C 2.308 178.908 176.600 0.000 0.000 1.048 60 K CA 0.588 56.873 56.287 -0.004 0.000 0.966 60 K CB 0.180 32.673 32.500 -0.013 0.000 0.754 60 K HN 0.187 nan 8.250 nan 0.000 0.466 61 A N 2.161 125.018 122.820 0.063 0.000 1.933 61 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 61 A C 2.048 179.691 177.584 0.098 0.000 1.175 61 A CA 0.890 53.004 52.037 0.128 0.000 0.628 61 A CB -0.489 18.658 19.000 0.245 0.000 0.814 61 A HN 0.219 nan 8.150 nan 0.000 0.444 62 L N 0.073 121.233 121.223 -0.104 0.000 2.012 62 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 62 L C 2.324 178.951 176.870 -0.405 0.000 1.073 62 L CA 2.700 57.239 54.840 -0.502 0.000 0.748 62 L CB -1.661 39.982 42.059 -0.694 0.000 0.891 62 L HN 0.385 nan 8.230 nan 0.000 0.431 63 G N -0.407 108.240 108.800 -0.255 0.000 2.418 63 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 63 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 63 G C 1.389 176.200 174.900 -0.148 0.000 1.158 63 G CA 0.925 45.898 45.100 -0.212 0.000 0.771 63 G HN 0.564 nan 8.290 nan 0.000 0.545 64 N N 0.492 119.148 118.700 -0.074 0.000 2.104 64 N HA -0.112 4.628 4.740 -0.000 0.000 0.190 64 N C 1.660 177.181 175.510 0.019 0.000 1.024 64 N CA 1.126 54.169 53.050 -0.011 0.000 0.853 64 N CB -0.066 38.435 38.487 0.023 0.000 1.008 64 N HN 0.139 nan 8.380 nan 0.000 0.424 65 D N 0.989 121.406 120.400 0.028 0.000 2.144 65 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 65 D C 1.959 178.348 176.300 0.149 0.000 0.984 65 D CA 0.477 54.566 54.000 0.147 0.000 0.834 65 D CB -0.260 40.734 40.800 0.323 0.000 0.955 65 D HN 0.244 nan 8.370 nan 0.000 0.465 66 L N 0.313 121.422 121.223 -0.189 0.000 2.056 66 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 66 L C 2.174 179.066 176.870 0.037 0.000 1.078 66 L CA 1.390 56.155 54.840 -0.126 0.000 0.749 66 L CB -0.162 41.638 42.059 -0.432 0.000 0.901 66 L HN -0.044 nan 8.230 nan 0.000 0.433 67 A N -0.442 122.380 122.820 0.003 0.000 1.877 67 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 67 A C 2.130 179.830 177.584 0.194 0.000 1.186 67 A CA 1.909 53.996 52.037 0.083 0.000 0.620 67 A CB -0.618 18.404 19.000 0.038 0.000 0.822 67 A HN 0.649 nan 8.150 nan 0.000 0.443 68 Q N -0.539 119.352 119.800 0.151 0.000 2.124 68 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 68 Q C 2.066 178.159 176.000 0.156 0.000 0.977 68 Q CA 1.528 57.418 55.803 0.145 0.000 0.850 68 Q CB -0.383 28.429 28.738 0.124 0.000 0.901 68 Q HN 0.480 nan 8.270 nan 0.000 0.429 69 V N 1.089 121.123 119.914 0.200 0.000 2.490 69 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 69 V C 1.875 178.074 176.094 0.175 0.000 1.061 69 V CA 1.421 63.849 62.300 0.213 0.000 1.064 69 V CB -0.319 31.684 31.823 0.301 0.000 0.670 69 V HN 0.380 nan 8.190 nan 0.000 0.461 70 L N -0.020 121.277 121.223 0.123 0.000 2.591 70 L HA 0.300 4.640 4.340 -0.000 0.000 0.228 70 L C 1.614 178.538 176.870 0.090 0.000 1.133 70 L CA 0.843 55.739 54.840 0.093 0.000 0.880 70 L CB -0.265 41.839 42.059 0.075 0.000 1.033 70 L HN 0.552 nan 8.230 nan 0.000 0.450 71 G N -1.238 107.590 108.800 0.047 0.000 2.144 71 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 71 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 71 G C -0.167 174.554 174.900 -0.299 0.000 0.988 71 G CA -0.533 44.492 45.100 -0.124 0.000 0.659 71 G HN 0.243 nan 8.290 nan 0.000 0.522 72 Y N -0.535 119.784 120.300 0.032 0.000 2.419 72 Y HA 0.656 5.205 4.550 -0.000 0.000 0.328 72 Y C 1.585 177.498 175.900 0.023 0.000 1.162 72 Y CA -0.718 57.395 58.100 0.021 0.000 1.174 72 Y CB 0.934 39.398 38.460 0.007 0.000 1.228 72 Y HN -0.041 nan 8.280 nan 0.000 0.473 73 R N 0.777 121.374 120.500 0.162 0.000 2.092 73 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 73 R C -0.909 175.448 176.300 0.095 0.000 1.119 73 R CA 2.036 58.195 56.100 0.099 0.000 0.970 73 R CB -0.305 30.039 30.300 0.074 0.000 0.864 73 R HN 1.036 nan 8.270 nan 0.000 0.440 74 D N -3.254 117.210 120.400 0.107 0.000 2.738 74 D HA -0.045 4.595 4.640 -0.000 0.000 0.308 74 D C 0.391 176.706 176.300 0.026 0.000 1.311 74 D CA -0.673 53.363 54.000 0.060 0.000 0.799 74 D CB -0.021 40.802 40.800 0.038 0.000 1.332 74 D HN -0.133 nan 8.370 nan 0.000 0.441 75 L N 0.493 121.709 121.223 -0.012 0.000 2.042 75 L HA 0.037 4.377 4.340 -0.000 0.000 0.210 75 L C 2.428 179.262 176.870 -0.059 0.000 1.076 75 L CA 2.137 56.944 54.840 -0.055 0.000 0.749 75 L CB -0.716 41.307 42.059 -0.059 0.000 0.893 75 L HN 0.670 nan 8.230 nan 0.000 0.432 76 R N -0.481 120.001 120.500 -0.029 0.000 2.083 76 R HA -0.250 4.090 4.340 -0.000 0.000 0.237 76 R C 2.356 178.642 176.300 -0.024 0.000 1.137 76 R CA 2.070 58.156 56.100 -0.023 0.000 0.951 76 R CB -0.370 29.927 30.300 -0.005 0.000 0.851 76 R HN 0.604 nan 8.270 nan 0.000 0.434 77 E N -0.055 120.147 120.200 0.003 0.000 2.077 77 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 77 E C 1.972 178.522 176.600 -0.083 0.000 0.989 77 E CA 1.180 57.603 56.400 0.038 0.000 0.800 77 E CB -0.092 29.694 29.700 0.144 0.000 0.746 77 E HN 0.306 nan 8.360 nan 0.000 0.452 78 L N 0.859 121.928 121.223 -0.255 0.000 2.046 78 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 78 L C 2.240 178.895 176.870 -0.360 0.000 1.077 78 L CA 2.273 56.721 54.840 -0.652 0.000 0.747 78 L CB -0.747 40.988 42.059 -0.540 0.000 0.896 78 L HN 0.155 nan 8.230 nan 0.000 0.432 79 A N -0.828 121.879 122.820 -0.188 0.000 1.972 79 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 79 A C 2.335 179.884 177.584 -0.059 0.000 1.169 79 A CA 1.744 53.721 52.037 -0.101 0.000 0.635 79 A CB -0.722 18.240 19.000 -0.063 0.000 0.810 79 A HN 0.676 nan 8.150 nan 0.000 0.446 80 E N -0.077 120.092 120.200 -0.053 0.000 2.107 80 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 80 E C 2.072 178.674 176.600 0.003 0.000 0.982 80 E CA 0.904 57.298 56.400 -0.011 0.000 0.809 80 E CB -0.260 29.446 29.700 0.010 0.000 0.756 80 E HN 0.514 nan 8.360 nan 0.000 0.459 81 A N 1.268 124.073 122.820 -0.025 0.000 1.933 81 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 81 A C 2.391 179.996 177.584 0.034 0.000 1.175 81 A CA 1.723 53.773 52.037 0.022 0.000 0.628 81 A CB -0.714 18.286 19.000 -0.001 0.000 0.814 81 A HN 0.420 nan 8.150 nan 0.000 0.444 82 A N 0.662 123.483 122.820 0.002 0.000 1.930 82 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 82 A C 2.200 179.889 177.584 0.174 0.000 1.175 82 A CA 1.659 53.770 52.037 0.123 0.000 0.627 82 A CB -0.459 18.590 19.000 0.082 0.000 0.815 82 A HN 0.719 nan 8.150 nan 0.000 0.443 83 R N -0.339 120.205 120.500 0.073 0.000 2.193 83 R HA 0.060 4.400 4.340 -0.000 0.000 0.213 83 R C 1.310 177.618 176.300 0.014 0.000 1.055 83 R CA 1.498 57.615 56.100 0.028 0.000 0.995 83 R CB -0.287 30.019 30.300 0.009 0.000 0.893 83 R HN 0.525 nan 8.270 nan 0.000 0.459 84 E N 0.909 121.131 120.200 0.036 0.000 2.400 84 E HA 0.159 4.509 4.350 -0.000 0.000 0.195 84 E C 0.131 176.757 176.600 0.044 0.000 1.012 84 E CA 0.149 56.569 56.400 0.033 0.000 0.875 84 E CB 0.457 30.182 29.700 0.041 0.000 0.859 84 E HN 0.439 nan 8.360 nan 0.000 0.498 85 A N 1.859 124.725 122.820 0.076 0.000 2.483 85 A HA 0.025 4.345 4.320 -0.000 0.000 0.238 85 A C 0.165 177.788 177.584 0.064 0.000 1.070 85 A CA 0.053 52.149 52.037 0.098 0.000 0.770 85 A CB 0.257 19.363 19.000 0.177 0.000 1.008 85 A HN 0.059 nan 8.150 nan 0.000 0.497 86 E N 0.193 120.430 120.200 0.063 0.000 2.351 86 E HA 0.186 4.536 4.350 -0.000 0.000 0.255 86 E C 1.024 177.665 176.600 0.067 0.000 1.188 86 E CA -0.678 55.746 56.400 0.039 0.000 0.940 86 E CB 0.408 30.130 29.700 0.037 0.000 1.094 86 E HN 0.590 nan 8.360 nan 0.000 0.474 87 L N 1.302 122.551 121.223 0.044 0.000 1.990 87 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 87 L C 1.938 178.882 176.870 0.123 0.000 1.072 87 L CA 1.824 56.709 54.840 0.075 0.000 0.755 87 L CB -0.505 41.578 42.059 0.039 0.000 0.889 87 L HN 0.597 nan 8.230 nan 0.000 0.432 88 L N -1.368 119.907 121.223 0.087 0.000 2.083 88 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 88 L C 2.566 179.492 176.870 0.094 0.000 1.083 88 L CA 1.221 56.110 54.840 0.082 0.000 0.752 88 L CB -0.613 41.482 42.059 0.060 0.000 0.899 88 L HN 0.355 nan 8.230 nan 0.000 0.433 89 Q N -1.200 118.663 119.800 0.104 0.000 2.167 89 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 89 Q C 1.942 178.019 176.000 0.129 0.000 0.970 89 Q CA 1.403 57.270 55.803 0.106 0.000 0.855 89 Q CB -0.355 28.444 28.738 0.102 0.000 0.911 89 Q HN 0.446 nan 8.270 nan 0.000 0.438 90 Y N 0.441 120.754 120.300 0.021 0.000 2.200 90 Y HA -0.118 4.432 4.550 -0.000 0.000 0.290 90 Y C 1.505 177.410 175.900 0.008 0.000 1.137 90 Y CA 1.215 59.320 58.100 0.009 0.000 1.163 90 Y CB 0.020 38.480 38.460 0.002 0.000 0.988 90 Y HN 0.029 nan 8.280 nan 0.000 0.518 91 L N -0.176 121.103 121.223 0.093 0.000 2.141 91 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 91 L C 2.718 179.565 176.870 -0.037 0.000 1.094 91 L CA 1.459 56.301 54.840 0.003 0.000 0.763 91 L CB -0.534 41.566 42.059 0.068 0.000 0.908 91 L HN 0.145 nan 8.230 nan 0.000 0.437 92 R N 0.419 120.923 120.500 0.006 0.000 2.066 92 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 92 R C 2.332 178.626 176.300 -0.010 0.000 1.131 92 R CA 1.346 57.461 56.100 0.025 0.000 0.955 92 R CB -0.237 30.101 30.300 0.063 0.000 0.851 92 R HN 0.185 nan 8.270 nan 0.000 0.432 93 L N 1.003 122.195 121.223 -0.052 0.000 2.131 93 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 93 L C 1.914 178.673 176.870 -0.184 0.000 1.092 93 L CA 1.949 56.731 54.840 -0.097 0.000 0.759 93 L CB -0.678 41.313 42.059 -0.112 0.000 0.903 93 L HN 0.154 nan 8.230 nan 0.000 0.435 94 T N -0.458 113.940 114.554 -0.260 0.000 2.708 94 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 94 T C 1.993 176.607 174.700 -0.143 0.000 1.037 94 T CA 1.662 63.604 62.100 -0.264 0.000 1.146 94 T CB -0.160 68.524 68.868 -0.307 0.000 0.865 94 T HN 0.368 nan 8.240 nan 0.000 0.435 95 R N 0.699 121.150 120.500 -0.081 0.000 2.081 95 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 95 R C 2.560 178.851 176.300 -0.016 0.000 1.131 95 R CA 1.345 57.434 56.100 -0.019 0.000 0.960 95 R CB -0.238 30.084 30.300 0.037 0.000 0.856 95 R HN 0.528 nan 8.270 nan 0.000 0.436 96 E N 0.401 120.568 120.200 -0.056 0.000 2.031 96 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 96 E C 1.963 178.354 176.600 -0.349 0.000 0.994 96 E CA 1.400 57.664 56.400 -0.227 0.000 0.800 96 E CB 0.151 29.739 29.700 -0.185 0.000 0.752 96 E HN 0.075 nan 8.360 nan 0.000 0.447 97 V N 1.222 120.995 119.914 -0.234 0.000 2.407 97 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 97 V C 2.374 178.390 176.094 -0.129 0.000 1.055 97 V CA 1.409 63.590 62.300 -0.198 0.000 1.049 97 V CB -0.421 31.292 31.823 -0.183 0.000 0.662 97 V HN 0.329 nan 8.190 nan 0.000 0.455 98 L N 0.967 122.127 121.223 -0.105 0.000 2.017 98 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 98 L C 2.465 179.310 176.870 -0.042 0.000 1.073 98 L CA 2.442 57.240 54.840 -0.070 0.000 0.745 98 L CB -1.038 40.983 42.059 -0.063 0.000 0.894 98 L HN 0.214 nan 8.230 nan 0.000 0.432 99 A N -0.360 122.456 122.820 -0.006 0.000 1.883 99 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 99 A C 2.462 180.140 177.584 0.156 0.000 1.186 99 A CA 2.148 54.236 52.037 0.085 0.000 0.624 99 A CB -1.320 17.876 19.000 0.327 0.000 0.822 99 A HN 0.604 nan 8.150 nan 0.000 0.444 100 A N -0.281 122.616 122.820 0.128 0.000 1.902 100 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 100 A C 2.503 180.329 177.584 0.403 0.000 1.181 100 A CA 2.128 54.342 52.037 0.295 0.000 0.623 100 A CB -1.017 18.002 19.000 0.031 0.000 0.818 100 A HN 1.112 nan 8.150 nan 0.000 0.443 101 A N -0.439 122.494 122.820 0.189 0.000 1.933 101 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 101 A C 1.926 179.606 177.584 0.159 0.000 1.175 101 A CA 1.650 53.786 52.037 0.166 0.000 0.628 101 A CB -0.403 18.600 19.000 0.006 0.000 0.814 101 A HN 0.477 nan 8.150 nan 0.000 0.444 102 E N -0.835 119.372 120.200 0.012 0.000 2.110 102 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 102 E C 1.796 178.332 176.600 -0.106 0.000 0.988 102 E CA 1.008 57.327 56.400 -0.136 0.000 0.804 102 E CB -0.350 29.148 29.700 -0.337 0.000 0.745 102 E HN 0.899 nan 8.360 nan 0.000 0.458 103 W N -0.104 121.308 121.300 0.186 0.000 2.388 103 W HA -0.110 4.550 4.660 -0.000 0.000 0.294 103 W C 2.117 178.791 176.519 0.258 0.000 1.212 103 W CA 0.105 57.574 57.345 0.207 0.000 1.271 103 W CB -0.484 29.120 29.460 0.241 0.000 1.126 103 W HN 0.005 nan 8.180 nan 0.000 0.535 104 F N 0.793 120.996 119.950 0.422 0.000 2.134 104 F HA -0.187 4.340 4.527 0.000 0.000 0.299 104 F C 2.493 178.444 175.800 0.251 0.000 1.097 104 F CA 1.930 60.129 58.000 0.332 0.000 1.264 104 F CB -0.702 38.404 39.000 0.176 0.000 1.001 104 F HN -0.237 nan 8.300 nan 0.000 0.479 105 K N 0.521 121.115 120.400 0.323 0.000 2.002 105 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 105 K C 2.246 178.927 176.600 0.135 0.000 1.048 105 K CA 1.475 57.867 56.287 0.174 0.000 0.930 105 K CB -0.113 32.429 32.500 0.070 0.000 0.714 105 K HN 0.114 nan 8.250 nan 0.000 0.438 106 R N -0.501 120.044 120.500 0.075 0.000 2.083 106 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 106 R C 2.318 178.586 176.300 -0.052 0.000 1.137 106 R CA 1.986 58.057 56.100 -0.047 0.000 0.951 106 R CB -0.450 29.756 30.300 -0.157 0.000 0.851 106 R HN 0.196 nan 8.270 nan 0.000 0.434 107 F N 0.410 120.474 119.950 0.190 0.000 2.325 107 F HA -0.030 4.497 4.527 0.000 0.000 0.299 107 F C 2.463 178.375 175.800 0.188 0.000 1.090 107 F CA 0.970 59.075 58.000 0.176 0.000 1.392 107 F CB -0.462 38.650 39.000 0.187 0.000 1.053 107 F HN 0.076 nan 8.300 nan 0.000 0.521 108 A N -0.526 122.515 122.820 0.368 0.000 1.898 108 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 108 A C 2.228 179.939 177.584 0.211 0.000 1.181 108 A CA 1.189 53.418 52.037 0.319 0.000 0.620 108 A CB -0.539 18.657 19.000 0.326 0.000 0.819 108 A HN 0.245 nan 8.150 nan 0.000 0.442 109 Q N -0.592 119.300 119.800 0.153 0.000 2.124 109 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 109 Q C 2.264 178.316 176.000 0.086 0.000 0.977 109 Q CA 1.686 57.545 55.803 0.094 0.000 0.850 109 Q CB -0.482 28.285 28.738 0.047 0.000 0.901 109 Q HN 0.673 nan 8.270 nan 0.000 0.429 110 A N -0.538 122.341 122.820 0.098 0.000 2.030 110 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 110 A C 1.908 179.576 177.584 0.140 0.000 1.164 110 A CA 0.419 52.513 52.037 0.095 0.000 0.697 110 A CB 0.024 19.063 19.000 0.065 0.000 0.827 110 A HN 0.279 nan 8.150 nan 0.000 0.457 111 L N -1.013 120.323 121.223 0.188 0.000 2.575 111 L HA 0.371 4.711 4.340 -0.000 0.000 0.228 111 L C 0.466 177.416 176.870 0.134 0.000 1.075 111 L CA 0.051 54.998 54.840 0.178 0.000 0.867 111 L CB 0.173 42.372 42.059 0.233 0.000 1.097 111 L HN 0.211 nan 8.230 nan 0.000 0.485 112 I N 0.000 120.654 120.570 0.140 0.000 2.984 112 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 112 I CA 0.000 61.370 61.300 0.117 0.000 1.566 112 I CB 0.000 38.091 38.000 0.152 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494