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 2z16_1_B DATA FIRST_RESID -1 DATA SEQUENCE SGMSLLTEVE TYVLSIIPSG PLKAEIAQKL EDVFAGKNTD LEALMEWLKT DATA SEQUENCE RPILSPLTKG ILGFVFTLTV PSEXXXQRRR FVQNALNGXX XXXNMDRAVK DATA SEQUENCE LYKKLKREIT FHGAKEVALS YSTGALASCM GLIYNRXXTV TTEVAFGLVC DATA SEQUENCE ATCEQIADSQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.606 174.600 0.009 0.000 1.055 -1 S CA 0.000 58.240 58.200 0.067 0.000 1.107 -1 S CB 0.000 63.282 63.200 0.137 0.000 0.593 0 G N 0.434 109.223 108.800 -0.018 0.000 2.569 0 G HA2 0.422 4.382 3.960 0.001 0.000 0.249 0 G HA3 0.422 4.382 3.960 0.001 0.000 0.249 0 G C 0.748 175.591 174.900 -0.095 0.000 1.216 0 G CA -0.234 44.839 45.100 -0.045 0.000 0.845 0 G HN 0.613 nan 8.290 nan 0.000 0.568 1 M N 1.491 121.041 119.600 -0.084 0.000 2.254 1 M HA -0.010 4.470 4.480 0.001 0.000 0.265 1 M C 2.676 178.886 176.300 -0.151 0.000 1.066 1 M CA 1.273 56.508 55.300 -0.107 0.000 1.123 1 M CB -0.347 32.218 32.600 -0.058 0.000 1.388 1 M HN 0.570 nan 8.290 nan 0.000 0.425 2 S N -0.165 115.457 115.700 -0.130 0.000 2.370 2 S HA -0.149 4.322 4.470 0.001 0.000 0.226 2 S C 1.829 176.288 174.600 -0.234 0.000 1.033 2 S CA 1.613 59.727 58.200 -0.143 0.000 1.011 2 S CB -0.474 62.665 63.200 -0.102 0.000 0.852 2 S HN 0.516 nan 8.310 nan 0.000 0.457 3 L N 1.532 122.585 121.223 -0.283 0.000 2.027 3 L HA 0.112 4.453 4.340 0.001 0.000 0.206 3 L C 2.111 178.628 176.870 -0.589 0.000 1.074 3 L CA 1.708 56.282 54.840 -0.443 0.000 0.745 3 L CB -0.675 41.176 42.059 -0.346 0.000 0.898 3 L HN 0.381 nan 8.230 nan 0.000 0.433 4 L N -0.968 119.900 121.223 -0.592 0.000 2.131 4 L HA -0.190 4.151 4.340 0.001 0.000 0.210 4 L C 2.320 178.739 176.870 -0.751 0.000 1.092 4 L CA 1.593 55.864 54.840 -0.949 0.000 0.759 4 L CB -1.083 40.440 42.059 -0.893 0.000 0.903 4 L HN 0.308 nan 8.230 nan 0.000 0.435 5 T N -1.152 113.166 114.554 -0.394 0.000 2.746 5 T HA -0.155 4.196 4.350 0.001 0.000 0.267 5 T C 1.827 176.423 174.700 -0.174 0.000 1.039 5 T CA 1.011 62.990 62.100 -0.201 0.000 1.142 5 T CB -0.089 68.704 68.868 -0.125 0.000 0.866 5 T HN 0.254 nan 8.240 nan 0.000 0.444 6 E N 0.693 120.749 120.200 -0.240 0.000 2.072 6 E HA -0.063 4.288 4.350 0.001 0.000 0.191 6 E C 2.474 179.064 176.600 -0.017 0.000 0.985 6 E CA 0.667 56.979 56.400 -0.147 0.000 0.801 6 E CB -0.373 29.158 29.700 -0.283 0.000 0.750 6 E HN 0.312 nan 8.360 nan 0.000 0.452 7 V N 1.218 120.992 119.914 -0.233 0.000 2.343 7 V HA -0.238 3.882 4.120 0.001 0.000 0.247 7 V C 2.412 178.565 176.094 0.100 0.000 1.051 7 V CA 1.864 64.093 62.300 -0.118 0.000 1.036 7 V CB -0.468 31.020 31.823 -0.557 0.000 0.654 7 V HN 0.271 nan 8.190 nan 0.000 0.451 8 E N 0.397 120.645 120.200 0.080 0.000 2.097 8 E HA -0.292 4.058 4.350 0.001 0.000 0.196 8 E C 2.344 179.034 176.600 0.150 0.000 1.000 8 E CA 2.228 58.782 56.400 0.257 0.000 0.804 8 E CB -0.157 29.700 29.700 0.260 0.000 0.740 8 E HN 0.840 nan 8.360 nan 0.000 0.454 9 T N -1.895 112.703 114.554 0.073 0.000 2.777 9 T HA -0.182 4.168 4.350 0.001 0.000 0.266 9 T C 1.776 176.466 174.700 -0.017 0.000 1.040 9 T CA 1.254 63.349 62.100 -0.008 0.000 1.141 9 T CB -0.675 68.130 68.868 -0.104 0.000 0.868 9 T HN 0.209 nan 8.240 nan 0.000 0.444 10 Y N 1.389 121.726 120.300 0.062 0.000 2.200 10 Y HA 0.025 4.575 4.550 0.001 0.000 0.290 10 Y C 2.892 178.841 175.900 0.081 0.000 1.137 10 Y CA 0.890 59.037 58.100 0.080 0.000 1.163 10 Y CB -0.550 37.975 38.460 0.108 0.000 0.988 10 Y HN 0.070 nan 8.280 nan 0.000 0.518 11 V N -0.126 119.939 119.914 0.252 0.000 2.358 11 V HA -0.278 3.842 4.120 0.001 0.000 0.246 11 V C 2.199 178.369 176.094 0.127 0.000 1.047 11 V CA 1.553 63.961 62.300 0.181 0.000 1.035 11 V CB -0.720 31.213 31.823 0.184 0.000 0.658 11 V HN 0.380 nan 8.190 nan 0.000 0.452 12 L N 0.947 122.238 121.223 0.113 0.000 2.201 12 L HA -0.122 4.218 4.340 0.001 0.000 0.212 12 L C 2.698 179.601 176.870 0.056 0.000 1.105 12 L CA 1.545 56.433 54.840 0.080 0.000 0.775 12 L CB -0.630 41.471 42.059 0.071 0.000 0.913 12 L HN 0.570 nan 8.230 nan 0.000 0.440 13 S N 0.702 116.431 115.700 0.049 0.000 2.419 13 S HA -0.171 4.299 4.470 0.001 0.000 0.233 13 S C 1.775 176.401 174.600 0.042 0.000 1.016 13 S CA 1.165 59.382 58.200 0.027 0.000 0.974 13 S CB -0.656 62.543 63.200 -0.002 0.000 0.786 13 S HN 0.638 nan 8.310 nan 0.000 0.492 14 I N -1.705 118.901 120.570 0.060 0.000 3.728 14 I HA 0.435 4.606 4.170 0.001 0.000 0.307 14 I C 0.079 176.220 176.117 0.040 0.000 1.276 14 I CA -0.274 61.057 61.300 0.052 0.000 1.285 14 I CB -0.201 37.835 38.000 0.060 0.000 1.038 14 I HN 0.110 nan 8.210 nan 0.000 0.445 15 I N 4.744 125.339 120.570 0.042 0.000 2.342 15 I HA 0.325 4.496 4.170 0.001 0.000 0.291 15 I C -2.033 174.101 176.117 0.029 0.000 1.010 15 I CA -2.068 59.254 61.300 0.037 0.000 1.308 15 I CB 0.855 38.884 38.000 0.048 0.000 1.400 15 I HN -0.067 nan 8.210 nan 0.000 0.488 16 P HA 0.003 nan 4.420 nan 0.000 0.268 16 P C -0.209 177.103 177.300 0.020 0.000 1.205 16 P CA -0.116 62.995 63.100 0.018 0.000 0.771 16 P CB 0.891 32.599 31.700 0.013 0.000 0.858 17 S N 1.088 116.799 115.700 0.018 0.000 2.579 17 S HA 0.543 5.013 4.470 0.001 0.000 0.275 17 S C 0.436 175.048 174.600 0.019 0.000 1.345 17 S CA 0.995 59.208 58.200 0.020 0.000 1.031 17 S CB -0.525 62.684 63.200 0.017 0.000 0.892 17 S HN 0.911 nan 8.310 nan 0.000 0.529 18 G N 3.763 112.576 108.800 0.022 0.000 2.369 18 G HA2 0.172 4.133 3.960 0.001 0.000 0.293 18 G HA3 0.172 4.133 3.960 0.001 0.000 0.293 18 G C -2.769 172.148 174.900 0.028 0.000 1.301 18 G CA -0.413 44.700 45.100 0.021 0.000 0.913 18 G HN 0.425 nan 8.290 nan 0.000 0.540 19 P HA 0.001 nan 4.420 nan 0.000 0.216 19 P C 2.211 179.540 177.300 0.047 0.000 1.150 19 P CA 0.674 63.794 63.100 0.034 0.000 0.837 19 P CB 0.194 31.909 31.700 0.026 0.000 0.786 20 L N -0.412 120.834 121.223 0.039 0.000 2.042 20 L HA -0.218 4.122 4.340 0.001 0.000 0.210 20 L C 2.459 179.377 176.870 0.079 0.000 1.076 20 L CA 1.816 56.685 54.840 0.048 0.000 0.749 20 L CB -0.404 41.664 42.059 0.015 0.000 0.893 20 L HN -0.044 nan 8.230 nan 0.000 0.432 21 K N -0.338 120.100 120.400 0.064 0.000 2.057 21 K HA -0.202 4.119 4.320 0.001 0.000 0.207 21 K C 2.010 178.662 176.600 0.086 0.000 1.049 21 K CA 1.407 57.739 56.287 0.074 0.000 0.931 21 K CB -0.116 32.415 32.500 0.052 0.000 0.714 21 K HN 0.376 nan 8.250 nan 0.000 0.440 22 A N 1.206 124.070 122.820 0.072 0.000 1.908 22 A HA -0.240 4.080 4.320 0.001 0.000 0.218 22 A C 2.038 179.676 177.584 0.089 0.000 1.181 22 A CA 1.896 53.974 52.037 0.067 0.000 0.627 22 A CB -0.595 18.435 19.000 0.051 0.000 0.818 22 A HN 0.593 nan 8.150 nan 0.000 0.445 23 E N -0.235 120.041 120.200 0.127 0.000 2.051 23 E HA -0.165 4.186 4.350 0.001 0.000 0.192 23 E C 1.893 178.654 176.600 0.268 0.000 0.991 23 E CA 1.304 57.821 56.400 0.194 0.000 0.799 23 E CB -0.211 29.642 29.700 0.254 0.000 0.748 23 E HN 0.672 nan 8.360 nan 0.000 0.449 24 I N 1.033 121.789 120.570 0.310 0.000 2.252 24 I HA -0.241 3.930 4.170 0.001 0.000 0.245 24 I C 2.623 178.848 176.117 0.180 0.000 1.102 24 I CA 0.922 62.444 61.300 0.370 0.000 1.385 24 I CB -0.351 37.836 38.000 0.311 0.000 1.064 24 I HN 0.168 nan 8.210 nan 0.000 0.414 25 A N 0.221 123.114 122.820 0.121 0.000 1.865 25 A HA -0.265 4.056 4.320 0.001 0.000 0.217 25 A C 2.309 179.911 177.584 0.030 0.000 1.191 25 A CA 1.575 53.656 52.037 0.073 0.000 0.623 25 A CB -0.586 18.453 19.000 0.064 0.000 0.826 25 A HN 0.366 nan 8.150 nan 0.000 0.444 26 Q N -0.565 119.246 119.800 0.019 0.000 2.096 26 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 26 Q C 2.108 178.043 176.000 -0.108 0.000 0.982 26 Q CA 2.007 57.792 55.803 -0.030 0.000 0.850 26 Q CB -0.354 28.372 28.738 -0.020 0.000 0.901 26 Q HN 0.624 nan 8.270 nan 0.000 0.422 27 K N 0.702 121.006 120.400 -0.160 0.000 2.057 27 K HA -0.062 4.258 4.320 0.001 0.000 0.207 27 K C 2.117 178.550 176.600 -0.279 0.000 1.049 27 K CA 0.903 56.974 56.287 -0.361 0.000 0.931 27 K CB -0.476 31.592 32.500 -0.719 0.000 0.714 27 K HN 0.131 nan 8.250 nan 0.000 0.440 28 L N 0.490 121.622 121.223 -0.152 0.000 2.046 28 L HA -0.195 4.146 4.340 0.001 0.000 0.208 28 L C 2.398 179.049 176.870 -0.365 0.000 1.077 28 L CA 1.546 56.203 54.840 -0.305 0.000 0.747 28 L CB -0.378 41.576 42.059 -0.175 0.000 0.896 28 L HN 0.340 nan 8.230 nan 0.000 0.432 29 E N -0.048 120.080 120.200 -0.120 0.000 2.049 29 E HA -0.260 4.090 4.350 0.001 0.000 0.198 29 E C 1.804 178.373 176.600 -0.051 0.000 1.007 29 E CA 1.652 58.041 56.400 -0.018 0.000 0.809 29 E CB -0.053 29.646 29.700 -0.003 0.000 0.749 29 E HN 0.495 nan 8.360 nan 0.000 0.450 30 D N 0.051 120.376 120.400 -0.124 0.000 2.104 30 D HA -0.148 4.493 4.640 0.001 0.000 0.194 30 D C 2.131 178.349 176.300 -0.137 0.000 0.994 30 D CA 0.935 54.855 54.000 -0.133 0.000 0.830 30 D CB -0.368 40.318 40.800 -0.191 0.000 0.959 30 D HN 0.050 nan 8.370 nan 0.000 0.452 31 V N 1.064 120.837 119.914 -0.234 0.000 2.287 31 V HA -0.244 3.876 4.120 0.001 0.000 0.248 31 V C 2.296 178.391 176.094 0.002 0.000 1.053 31 V CA 1.380 63.552 62.300 -0.212 0.000 1.027 31 V CB -0.573 31.029 31.823 -0.368 0.000 0.646 31 V HN 0.047 nan 8.190 nan 0.000 0.447 32 F N 0.661 120.618 119.950 0.011 0.000 2.234 32 F HA 0.042 4.569 4.527 0.000 0.000 0.299 32 F C 2.330 178.126 175.800 -0.007 0.000 1.087 32 F CA 0.692 58.699 58.000 0.012 0.000 1.340 32 F CB -1.237 37.763 39.000 -0.001 0.000 1.031 32 F HN 0.139 nan 8.300 nan 0.000 0.500 33 A N -0.663 122.250 122.820 0.155 0.000 2.169 33 A HA 0.403 4.724 4.320 0.001 0.000 0.212 33 A C 2.024 179.635 177.584 0.044 0.000 1.153 33 A CA 0.905 52.987 52.037 0.075 0.000 0.756 33 A CB -0.972 18.051 19.000 0.039 0.000 0.813 33 A HN 0.584 nan 8.150 nan 0.000 0.471 34 G N -2.639 106.185 108.800 0.040 0.000 2.132 34 G HA2 -0.086 3.874 3.960 0.001 0.000 0.234 34 G HA3 -0.086 3.874 3.960 0.001 0.000 0.234 34 G C 0.826 175.716 174.900 -0.017 0.000 0.989 34 G CA 1.087 46.196 45.100 0.015 0.000 0.676 34 G HN 1.240 nan 8.290 nan 0.000 0.522 35 K N -0.747 119.632 120.400 -0.035 0.000 2.444 35 K HA 0.413 4.734 4.320 0.001 0.000 0.193 35 K C 0.671 177.220 176.600 -0.085 0.000 1.024 35 K CA 1.040 57.294 56.287 -0.054 0.000 1.077 35 K CB 0.164 32.630 32.500 -0.056 0.000 0.833 35 K HN 0.664 nan 8.250 nan 0.000 0.517 36 N N 0.148 118.785 118.700 -0.105 0.000 2.594 36 N HA 0.056 4.796 4.740 0.001 0.000 0.280 36 N C -0.372 175.060 175.510 -0.129 0.000 1.156 36 N CA 0.320 53.284 53.050 -0.143 0.000 0.831 36 N CB 1.660 40.009 38.487 -0.229 0.000 1.379 36 N HN 0.140 nan 8.380 nan 0.000 0.536 37 T N -1.525 112.975 114.554 -0.090 0.000 3.215 37 T HA 0.199 4.550 4.350 0.001 0.000 0.271 37 T C -0.034 174.627 174.700 -0.064 0.000 1.012 37 T CA -0.359 61.701 62.100 -0.065 0.000 0.899 37 T CB 0.004 68.852 68.868 -0.034 0.000 1.089 37 T HN 0.170 nan 8.240 nan 0.000 0.552 38 D N 1.568 121.914 120.400 -0.090 0.000 2.500 38 D HA 0.192 4.832 4.640 0.001 0.000 0.219 38 D C 1.033 177.290 176.300 -0.072 0.000 1.137 38 D CA -0.543 53.416 54.000 -0.067 0.000 0.946 38 D CB 0.864 41.626 40.800 -0.065 0.000 1.022 38 D HN 0.148 nan 8.370 nan 0.000 0.518 39 L N 3.543 124.743 121.223 -0.039 0.000 2.079 39 L HA -0.104 4.236 4.340 0.001 0.000 0.210 39 L C 2.009 178.905 176.870 0.043 0.000 1.081 39 L CA 1.818 56.655 54.840 -0.005 0.000 0.752 39 L CB -0.287 41.792 42.059 0.032 0.000 0.896 39 L HN 0.426 nan 8.230 nan 0.000 0.433 40 E N -0.724 119.500 120.200 0.039 0.000 2.033 40 E HA -0.289 4.061 4.350 0.001 0.000 0.199 40 E C 2.126 178.769 176.600 0.071 0.000 1.011 40 E CA 1.488 57.925 56.400 0.062 0.000 0.815 40 E CB -0.245 29.480 29.700 0.041 0.000 0.755 40 E HN 0.597 nan 8.360 nan 0.000 0.451 41 A N 0.691 123.530 122.820 0.033 0.000 1.902 41 A HA -0.162 4.158 4.320 0.001 0.000 0.217 41 A C 2.220 179.845 177.584 0.069 0.000 1.181 41 A CA 1.239 53.298 52.037 0.037 0.000 0.623 41 A CB -0.680 18.311 19.000 -0.014 0.000 0.818 41 A HN 0.307 nan 8.150 nan 0.000 0.443 42 L N -1.108 120.110 121.223 -0.007 0.000 2.017 42 L HA -0.218 4.123 4.340 0.001 0.000 0.208 42 L C 2.792 179.845 176.870 0.305 0.000 1.073 42 L CA 1.266 56.083 54.840 -0.038 0.000 0.745 42 L CB -0.460 41.359 42.059 -0.401 0.000 0.894 42 L HN 0.329 nan 8.230 nan 0.000 0.432 43 M N -0.900 118.881 119.600 0.303 0.000 2.229 43 M HA -0.173 4.308 4.480 0.001 0.000 0.264 43 M C 2.165 178.660 176.300 0.326 0.000 1.063 43 M CA 1.355 56.918 55.300 0.438 0.000 1.114 43 M CB -1.006 31.834 32.600 0.400 0.000 1.387 43 M HN 0.152 nan 8.290 nan 0.000 0.420 44 E N -0.450 119.883 120.200 0.221 0.000 2.072 44 E HA -0.202 4.149 4.350 0.001 0.000 0.191 44 E C 1.836 178.511 176.600 0.126 0.000 0.985 44 E CA 1.368 57.842 56.400 0.123 0.000 0.801 44 E CB -0.432 29.330 29.700 0.103 0.000 0.750 44 E HN 0.509 nan 8.360 nan 0.000 0.452 45 W N 0.581 121.896 121.300 0.025 0.000 2.335 45 W HA -0.155 4.505 4.660 0.000 0.000 0.311 45 W C 1.848 178.395 176.519 0.047 0.000 1.213 45 W CA 1.598 58.958 57.345 0.026 0.000 1.274 45 W CB -0.408 29.067 29.460 0.025 0.000 1.148 45 W HN 0.146 nan 8.180 nan 0.000 0.498 46 L N 1.122 122.469 121.223 0.207 0.000 2.056 46 L HA -0.216 4.125 4.340 0.001 0.000 0.207 46 L C 2.623 179.347 176.870 -0.243 0.000 1.078 46 L CA 2.045 56.879 54.840 -0.011 0.000 0.749 46 L CB -0.810 41.549 42.059 0.499 0.000 0.901 46 L HN 0.025 nan 8.230 nan 0.000 0.433 47 K N -0.568 119.629 120.400 -0.339 0.000 2.074 47 K HA -0.222 4.099 4.320 0.001 0.000 0.209 47 K C 1.697 178.055 176.600 -0.403 0.000 1.048 47 K CA 2.158 58.052 56.287 -0.655 0.000 0.926 47 K CB -0.038 32.088 32.500 -0.622 0.000 0.713 47 K HN 0.493 nan 8.250 nan 0.000 0.444 48 T N -1.947 112.417 114.554 -0.318 0.000 3.129 48 T HA 0.148 4.498 4.350 0.001 0.000 0.251 48 T C 0.537 175.050 174.700 -0.312 0.000 1.117 48 T CA -0.262 61.680 62.100 -0.263 0.000 1.034 48 T CB 0.073 68.829 68.868 -0.187 0.000 0.968 48 T HN -0.086 nan 8.240 nan 0.000 0.526 49 R N 3.496 123.737 120.500 -0.431 0.000 2.347 49 R HA 0.296 4.636 4.340 0.001 0.000 0.304 49 R C -2.279 173.869 176.300 -0.254 0.000 1.072 49 R CA -2.498 53.342 56.100 -0.433 0.000 0.980 49 R CB 0.397 30.302 30.300 -0.659 0.000 0.986 49 R HN 0.153 nan 8.270 nan 0.000 0.448 50 P HA 0.043 nan 4.420 nan 0.000 0.228 50 P C -0.463 176.783 177.300 -0.091 0.000 1.748 50 P CA 0.113 63.142 63.100 -0.117 0.000 0.909 50 P CB -0.241 31.406 31.700 -0.089 0.000 1.882 51 I N 0.766 121.276 120.570 -0.101 0.000 2.533 51 I HA -0.028 4.142 4.170 0.001 0.000 0.284 51 I C 2.166 178.259 176.117 -0.040 0.000 1.109 51 I CA -0.241 61.021 61.300 -0.063 0.000 1.412 51 I CB 0.728 38.693 38.000 -0.060 0.000 1.396 51 I HN 0.006 nan 8.210 nan 0.000 0.543 52 L N 3.974 125.182 121.223 -0.026 0.000 2.017 52 L HA -0.111 4.230 4.340 0.001 0.000 0.208 52 L C 1.401 178.264 176.870 -0.012 0.000 1.073 52 L CA 1.158 55.987 54.840 -0.018 0.000 0.745 52 L CB -0.373 41.680 42.059 -0.011 0.000 0.894 52 L HN 0.595 nan 8.230 nan 0.000 0.432 53 S N -0.738 114.958 115.700 -0.007 0.000 2.438 53 S HA 0.249 4.720 4.470 0.001 0.000 0.293 53 S C -1.602 172.998 174.600 -0.001 0.000 1.141 53 S CA -1.620 56.578 58.200 -0.003 0.000 1.080 53 S CB 1.272 64.472 63.200 0.001 0.000 0.978 53 S HN -0.130 nan 8.310 nan 0.000 0.479 54 P HA -0.127 nan 4.420 nan 0.000 0.216 54 P C 1.543 178.844 177.300 0.001 0.000 1.153 54 P CA 0.839 63.944 63.100 0.009 0.000 0.858 54 P CB 0.095 31.799 31.700 0.006 0.000 0.789 55 L N -1.208 120.009 121.223 -0.010 0.000 2.093 55 L HA -0.145 4.196 4.340 0.001 0.000 0.208 55 L C 2.032 178.890 176.870 -0.020 0.000 1.085 55 L CA 1.859 56.684 54.840 -0.025 0.000 0.755 55 L CB -0.996 41.049 42.059 -0.024 0.000 0.904 55 L HN 0.058 nan 8.230 nan 0.000 0.435 56 T N -0.565 113.986 114.554 -0.005 0.000 2.720 56 T HA -0.281 4.069 4.350 0.001 0.000 0.268 56 T C 1.838 176.537 174.700 -0.002 0.000 1.037 56 T CA 1.752 63.854 62.100 0.003 0.000 1.144 56 T CB -0.108 68.767 68.868 0.011 0.000 0.864 56 T HN 0.273 nan 8.240 nan 0.000 0.444 57 K N 0.501 120.906 120.400 0.008 0.000 2.097 57 K HA -0.048 4.272 4.320 0.001 0.000 0.205 57 K C 2.527 179.139 176.600 0.021 0.000 1.050 57 K CA 1.263 57.573 56.287 0.038 0.000 0.938 57 K CB -0.499 32.050 32.500 0.082 0.000 0.718 57 K HN 0.351 nan 8.250 nan 0.000 0.442 58 G N 1.401 110.186 108.800 -0.026 0.000 2.418 58 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 58 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 58 G C 1.484 176.328 174.900 -0.093 0.000 1.158 58 G CA 0.931 45.964 45.100 -0.111 0.000 0.771 58 G HN 0.254 nan 8.290 nan 0.000 0.545 59 I N 0.240 120.779 120.570 -0.051 0.000 2.179 59 I HA -0.139 4.031 4.170 0.001 0.000 0.242 59 I C 2.758 178.883 176.117 0.013 0.000 1.088 59 I CA 0.680 61.980 61.300 0.001 0.000 1.357 59 I CB -0.195 37.812 38.000 0.010 0.000 1.051 59 I HN 0.129 nan 8.210 nan 0.000 0.409 60 L N 0.272 121.445 121.223 -0.085 0.000 2.012 60 L HA -0.179 4.161 4.340 0.001 0.000 0.210 60 L C 2.664 179.268 176.870 -0.443 0.000 1.073 60 L CA 1.734 56.386 54.840 -0.313 0.000 0.748 60 L CB -1.122 40.762 42.059 -0.291 0.000 0.891 60 L HN 0.339 nan 8.230 nan 0.000 0.431 61 G N -0.704 107.992 108.800 -0.172 0.000 2.440 61 G HA2 -0.337 3.623 3.960 0.001 0.000 0.218 61 G HA3 -0.337 3.623 3.960 0.001 0.000 0.218 61 G C 1.509 176.415 174.900 0.009 0.000 1.154 61 G CA 0.710 45.773 45.100 -0.062 0.000 0.767 61 G HN 0.309 nan 8.290 nan 0.000 0.552 62 F N 0.915 120.771 119.950 -0.157 0.000 2.102 62 F HA -0.090 4.438 4.527 0.000 0.000 0.298 62 F C 2.749 178.604 175.800 0.092 0.000 1.105 62 F CA 1.411 59.391 58.000 -0.032 0.000 1.239 62 F CB -0.122 38.838 39.000 -0.067 0.000 0.991 62 F HN 0.008 nan 8.300 nan 0.000 0.474 63 V N -0.056 119.989 119.914 0.218 0.000 2.343 63 V HA -0.304 3.817 4.120 0.001 0.000 0.247 63 V C 2.281 178.570 176.094 0.324 0.000 1.051 63 V CA 1.739 64.217 62.300 0.297 0.000 1.036 63 V CB -0.814 31.200 31.823 0.318 0.000 0.654 63 V HN 0.252 nan 8.190 nan 0.000 0.451 64 F N 1.010 121.051 119.950 0.152 0.000 2.095 64 F HA -0.170 4.357 4.527 0.000 0.000 0.298 64 F C 2.675 178.512 175.800 0.061 0.000 1.104 64 F CA 1.892 59.951 58.000 0.099 0.000 1.232 64 F CB -1.822 37.239 39.000 0.103 0.000 0.987 64 F HN 0.147 nan 8.300 nan 0.000 0.475 65 T N 0.673 115.362 114.554 0.226 0.000 2.788 65 T HA -0.150 4.200 4.350 0.001 0.000 0.268 65 T C 2.372 177.051 174.700 -0.036 0.000 1.044 65 T CA 0.852 63.006 62.100 0.091 0.000 1.139 65 T CB -0.559 68.384 68.868 0.126 0.000 0.867 65 T HN 0.165 nan 8.240 nan 0.000 0.454 66 L N 1.159 122.299 121.223 -0.139 0.000 2.046 66 L HA -0.130 4.210 4.340 0.001 0.000 0.208 66 L C 2.936 179.780 176.870 -0.044 0.000 1.077 66 L CA 1.682 56.379 54.840 -0.237 0.000 0.747 66 L CB -0.514 41.285 42.059 -0.434 0.000 0.896 66 L HN 0.468 nan 8.230 nan 0.000 0.432 67 T N -4.215 110.428 114.554 0.149 0.000 3.009 67 T HA 0.044 4.394 4.350 0.001 0.000 0.258 67 T C 0.698 175.484 174.700 0.144 0.000 1.063 67 T CA 0.070 62.321 62.100 0.251 0.000 1.139 67 T CB -0.112 69.035 68.868 0.465 0.000 0.890 67 T HN 0.009 nan 8.240 nan 0.000 0.471 68 V N 3.805 123.780 119.914 0.101 0.000 2.275 68 V HA 0.342 4.462 4.120 0.001 0.000 0.272 68 V C -2.220 173.888 176.094 0.024 0.000 1.028 68 V CA -1.787 60.542 62.300 0.049 0.000 0.810 68 V CB 1.045 32.882 31.823 0.023 0.000 1.043 68 V HN 0.204 nan 8.190 nan 0.000 0.453 69 P HA 0.044 nan 4.420 nan 0.000 0.269 69 P C 0.717 178.010 177.300 -0.012 0.000 1.461 69 P CA 0.413 63.507 63.100 -0.011 0.000 0.809 69 P CB 0.073 31.767 31.700 -0.011 0.000 1.503 70 S N 0.598 116.296 115.700 -0.003 0.000 2.584 70 S HA 0.098 4.568 4.470 0.001 0.000 0.270 70 S C 0.326 174.921 174.600 -0.008 0.000 1.346 70 S CA -0.119 58.079 58.200 -0.003 0.000 1.018 70 S CB -0.139 63.063 63.200 0.003 0.000 0.899 70 S HN 0.260 nan 8.310 nan 0.000 0.542 76 R N 0.499 120.999 120.500 -0.000 0.000 3.069 76 R HA 0.471 4.811 4.340 0.001 0.000 0.141 76 R C -0.195 176.179 176.300 0.124 0.000 1.845 76 R CA 1.129 57.248 56.100 0.031 0.000 1.419 76 R CB -0.870 29.457 30.300 0.045 0.000 1.346 76 R HN 0.840 nan 8.270 nan 0.000 0.467 77 R N -0.058 120.520 120.500 0.130 0.000 2.331 77 R HA -0.136 4.204 4.340 0.001 0.000 0.335 77 R C 1.011 177.341 176.300 0.050 0.000 1.089 77 R CA 0.863 57.034 56.100 0.118 0.000 0.921 77 R CB -2.352 27.980 30.300 0.054 0.000 2.657 77 R HN 0.915 nan 8.270 nan 0.000 0.496 78 R N 2.632 123.201 120.500 0.116 0.000 2.092 78 R HA -0.108 4.232 4.340 0.001 0.000 0.231 78 R C 2.109 178.450 176.300 0.068 0.000 1.119 78 R CA 2.251 58.408 56.100 0.096 0.000 0.970 78 R CB -1.023 29.347 30.300 0.116 0.000 0.864 78 R HN 0.646 nan 8.270 nan 0.000 0.440 79 F N 0.072 120.043 119.950 0.034 0.000 2.234 79 F HA -0.012 4.515 4.527 0.001 0.000 0.299 79 F C 1.862 177.644 175.800 -0.030 0.000 1.087 79 F CA 0.915 58.917 58.000 0.003 0.000 1.340 79 F CB -0.789 38.212 39.000 0.003 0.000 1.031 79 F HN -0.061 nan 8.300 nan 0.000 0.500 80 V N 1.067 120.452 119.914 -0.881 0.000 2.323 80 V HA -0.251 3.869 4.120 0.001 0.000 0.244 80 V C 2.563 178.401 176.094 -0.427 0.000 1.041 80 V CA 2.125 63.980 62.300 -0.742 0.000 1.025 80 V CB -1.011 30.218 31.823 -0.990 0.000 0.656 80 V HN 0.408 nan 8.190 nan 0.000 0.451 81 Q N 0.261 119.913 119.800 -0.246 0.000 2.045 81 Q HA -0.274 4.066 4.340 0.001 0.000 0.206 81 Q C 2.194 178.160 176.000 -0.057 0.000 0.991 81 Q CA 2.082 57.850 55.803 -0.058 0.000 0.851 81 Q CB -0.353 28.425 28.738 0.067 0.000 0.911 81 Q HN 0.621 nan 8.270 nan 0.000 0.418 82 N N 0.415 119.094 118.700 -0.035 0.000 2.188 82 N HA -0.099 4.642 4.740 0.001 0.000 0.184 82 N C 1.511 177.007 175.510 -0.024 0.000 1.018 82 N CA 1.276 54.321 53.050 -0.009 0.000 0.858 82 N CB -0.370 38.133 38.487 0.027 0.000 0.989 82 N HN 0.272 nan 8.380 nan 0.000 0.426 83 A N 0.199 122.993 122.820 -0.043 0.000 2.019 83 A HA -0.016 4.304 4.320 0.001 0.000 0.219 83 A C 1.888 179.429 177.584 -0.073 0.000 1.164 83 A CA 0.978 52.989 52.037 -0.044 0.000 0.644 83 A CB -0.436 18.539 19.000 -0.042 0.000 0.805 83 A HN 0.262 nan 8.150 nan 0.000 0.449 84 L N -1.172 119.988 121.223 -0.105 0.000 2.585 84 L HA 0.160 4.500 4.340 0.001 0.000 0.226 84 L C 0.970 177.795 176.870 -0.076 0.000 1.113 84 L CA 0.113 54.886 54.840 -0.112 0.000 0.876 84 L CB 0.023 41.984 42.059 -0.164 0.000 1.072 84 L HN 0.330 nan 8.230 nan 0.000 0.468 85 N N 0.488 119.157 118.700 -0.052 0.000 2.328 85 N HA 0.138 4.878 4.740 0.001 0.000 0.247 85 N C 0.692 176.188 175.510 -0.024 0.000 1.165 85 N CA -0.080 52.950 53.050 -0.034 0.000 0.873 85 N CB 1.091 39.565 38.487 -0.021 0.000 1.125 85 N HN 0.201 nan 8.380 nan 0.000 0.513 93 M N 1.620 121.219 119.600 -0.001 0.000 2.132 93 M HA -0.053 4.428 4.480 0.001 0.000 0.263 93 M C 1.163 177.463 176.300 -0.000 0.000 1.065 93 M CA 1.720 57.012 55.300 -0.013 0.000 1.122 93 M CB -0.932 31.655 32.600 -0.021 0.000 1.365 93 M HN 0.032 nan 8.290 nan 0.000 0.411 94 D N 0.445 120.853 120.400 0.014 0.000 2.106 94 D HA -0.183 4.457 4.640 0.001 0.000 0.191 94 D C 2.033 178.366 176.300 0.055 0.000 0.997 94 D CA 1.519 55.536 54.000 0.028 0.000 0.834 94 D CB -0.213 40.603 40.800 0.027 0.000 0.956 94 D HN 0.461 nan 8.370 nan 0.000 0.448 95 R N 0.526 121.074 120.500 0.081 0.000 2.148 95 R HA 0.150 4.490 4.340 0.001 0.000 0.223 95 R C 2.096 178.462 176.300 0.109 0.000 1.088 95 R CA 1.265 57.465 56.100 0.166 0.000 0.985 95 R CB -0.347 30.089 30.300 0.226 0.000 0.880 95 R HN 0.076 nan 8.270 nan 0.000 0.451 96 A N 1.447 124.284 122.820 0.028 0.000 1.969 96 A HA 0.004 4.324 4.320 0.001 0.000 0.218 96 A C 2.322 179.888 177.584 -0.029 0.000 1.169 96 A CA 1.104 53.114 52.037 -0.045 0.000 0.635 96 A CB -0.275 18.694 19.000 -0.051 0.000 0.810 96 A HN 0.160 nan 8.150 nan 0.000 0.445 97 V N 0.207 120.121 119.914 0.000 0.000 2.323 97 V HA -0.182 3.939 4.120 0.001 0.000 0.244 97 V C 3.185 179.333 176.094 0.090 0.000 1.041 97 V CA 2.473 64.793 62.300 0.034 0.000 1.025 97 V CB -1.033 30.798 31.823 0.013 0.000 0.656 97 V HN 0.703 nan 8.190 nan 0.000 0.451 98 K N 0.007 120.451 120.400 0.072 0.000 2.063 98 K HA -0.203 4.118 4.320 0.001 0.000 0.208 98 K C 2.080 178.707 176.600 0.045 0.000 1.048 98 K CA 2.060 58.399 56.287 0.088 0.000 0.928 98 K CB -1.010 31.572 32.500 0.138 0.000 0.713 98 K HN 0.376 nan 8.250 nan 0.000 0.442 99 L N -0.614 120.560 121.223 -0.082 0.000 2.017 99 L HA -0.052 4.288 4.340 0.001 0.000 0.208 99 L C 2.436 179.236 176.870 -0.115 0.000 1.073 99 L CA 2.198 56.858 54.840 -0.301 0.000 0.745 99 L CB -0.744 40.849 42.059 -0.777 0.000 0.894 99 L HN 0.557 nan 8.230 nan 0.000 0.432 100 Y N 0.521 120.727 120.300 -0.157 0.000 2.102 100 Y HA -0.370 4.180 4.550 0.001 0.000 0.280 100 Y C 2.478 178.341 175.900 -0.062 0.000 1.178 100 Y CA 2.416 60.459 58.100 -0.096 0.000 1.146 100 Y CB -0.219 38.200 38.460 -0.068 0.000 0.968 100 Y HN 0.172 nan 8.280 nan 0.000 0.504 101 K N 0.421 120.826 120.400 0.008 0.000 2.057 101 K HA -0.139 4.181 4.320 0.001 0.000 0.207 101 K C 2.064 178.611 176.600 -0.089 0.000 1.049 101 K CA 1.783 58.037 56.287 -0.054 0.000 0.931 101 K CB -0.189 32.331 32.500 0.033 0.000 0.714 101 K HN 0.287 nan 8.250 nan 0.000 0.440 102 K N 0.164 120.529 120.400 -0.058 0.000 2.057 102 K HA -0.059 4.261 4.320 0.001 0.000 0.207 102 K C 1.940 178.487 176.600 -0.088 0.000 1.049 102 K CA 1.152 57.410 56.287 -0.048 0.000 0.931 102 K CB -0.144 32.350 32.500 -0.010 0.000 0.714 102 K HN 0.074 nan 8.250 nan 0.000 0.440 103 L N 0.982 122.124 121.223 -0.135 0.000 2.201 103 L HA -0.157 4.184 4.340 0.001 0.000 0.212 103 L C 2.094 178.859 176.870 -0.175 0.000 1.105 103 L CA 1.136 55.887 54.840 -0.149 0.000 0.775 103 L CB -0.288 41.676 42.059 -0.158 0.000 0.913 103 L HN 0.140 nan 8.230 nan 0.000 0.440 104 K N 0.081 120.333 120.400 -0.247 0.000 2.209 104 K HA -0.133 4.188 4.320 0.001 0.000 0.204 104 K C 2.093 178.618 176.600 -0.126 0.000 1.048 104 K CA 1.074 57.224 56.287 -0.228 0.000 0.940 104 K CB -0.002 32.331 32.500 -0.280 0.000 0.729 104 K HN 0.346 nan 8.250 nan 0.000 0.451 105 R N 0.450 120.892 120.500 -0.096 0.000 2.210 105 R HA 0.056 4.396 4.340 0.001 0.000 0.203 105 R C 0.363 176.637 176.300 -0.043 0.000 1.010 105 R CA 0.249 56.314 56.100 -0.057 0.000 1.008 105 R CB 0.197 30.472 30.300 -0.041 0.000 0.923 105 R HN 0.097 nan 8.270 nan 0.000 0.469 106 E N 0.684 120.854 120.200 -0.051 0.000 2.392 106 E HA 0.058 4.409 4.350 0.001 0.000 0.259 106 E C 1.010 177.596 176.600 -0.024 0.000 1.108 106 E CA 0.253 56.633 56.400 -0.033 0.000 0.916 106 E CB 1.136 30.812 29.700 -0.041 0.000 0.989 106 E HN 0.105 nan 8.360 nan 0.000 0.432 107 I N -0.463 120.105 120.570 -0.003 0.000 4.033 107 I HA -0.043 4.128 4.170 0.001 0.000 0.296 107 I C 1.099 177.237 176.117 0.035 0.000 1.210 107 I CA 0.278 61.584 61.300 0.011 0.000 1.341 107 I CB 0.622 38.631 38.000 0.015 0.000 1.369 107 I HN 0.427 nan 8.210 nan 0.000 0.453 108 T N -2.441 112.142 114.554 0.049 0.000 2.945 108 T HA 0.286 4.637 4.350 0.001 0.000 0.286 108 T C 0.739 175.498 174.700 0.098 0.000 1.025 108 T CA -0.543 61.614 62.100 0.095 0.000 1.039 108 T CB 1.794 70.734 68.868 0.120 0.000 1.068 108 T HN 0.132 nan 8.240 nan 0.000 0.497 109 F N 1.602 121.538 119.950 -0.023 0.000 2.043 109 F HA -0.183 4.345 4.527 0.001 0.000 0.297 109 F C 2.252 177.970 175.800 -0.137 0.000 1.118 109 F CA 2.147 60.086 58.000 -0.102 0.000 1.202 109 F CB -0.714 38.165 39.000 -0.202 0.000 0.965 109 F HN 0.870 nan 8.300 nan 0.000 0.482 110 H N -0.997 118.093 119.070 0.033 0.000 2.395 110 H HA 0.051 4.607 4.556 0.001 0.000 0.299 110 H C 2.489 177.756 175.328 -0.101 0.000 1.070 110 H CA 0.999 56.998 56.048 -0.083 0.000 1.356 110 H CB -0.803 29.010 29.762 0.085 0.000 1.401 110 H HN 0.433 nan 8.280 nan 0.000 0.524 111 G N 0.395 109.233 108.800 0.062 0.000 2.446 111 G HA2 -0.303 3.658 3.960 0.001 0.000 0.217 111 G HA3 -0.303 3.658 3.960 0.001 0.000 0.217 111 G C 1.892 176.767 174.900 -0.041 0.000 1.168 111 G CA 0.882 45.992 45.100 0.017 0.000 0.771 111 G HN 0.499 nan 8.290 nan 0.000 0.551 112 A N 0.684 123.448 122.820 -0.092 0.000 1.873 112 A HA 0.024 4.345 4.320 0.001 0.000 0.215 112 A C 2.216 179.693 177.584 -0.178 0.000 1.186 112 A CA 2.142 54.102 52.037 -0.128 0.000 0.616 112 A CB -0.450 18.469 19.000 -0.134 0.000 0.823 112 A HN 0.404 nan 8.150 nan 0.000 0.442 113 K N -0.208 120.009 120.400 -0.304 0.000 2.063 113 K HA -0.243 4.077 4.320 0.001 0.000 0.208 113 K C 2.011 178.529 176.600 -0.138 0.000 1.048 113 K CA 1.885 57.980 56.287 -0.319 0.000 0.928 113 K CB -0.157 32.011 32.500 -0.555 0.000 0.713 113 K HN 0.454 nan 8.250 nan 0.000 0.442 114 E N 0.202 120.356 120.200 -0.075 0.000 2.038 114 E HA -0.177 4.174 4.350 0.001 0.000 0.195 114 E C 1.758 178.363 176.600 0.008 0.000 1.000 114 E CA 1.840 58.232 56.400 -0.013 0.000 0.803 114 E CB -0.224 29.481 29.700 0.007 0.000 0.750 114 E HN 0.157 nan 8.360 nan 0.000 0.448 115 V N 0.813 120.728 119.914 0.003 0.000 2.295 115 V HA -0.277 3.844 4.120 0.001 0.000 0.246 115 V C 2.394 178.551 176.094 0.105 0.000 1.049 115 V CA 1.989 64.319 62.300 0.050 0.000 1.024 115 V CB -0.968 30.864 31.823 0.014 0.000 0.648 115 V HN 0.504 nan 8.190 nan 0.000 0.447 116 A N -0.693 122.132 122.820 0.008 0.000 1.969 116 A HA -0.087 4.234 4.320 0.001 0.000 0.218 116 A C 2.157 179.799 177.584 0.097 0.000 1.169 116 A CA 1.349 53.384 52.037 -0.002 0.000 0.635 116 A CB -0.503 18.436 19.000 -0.103 0.000 0.810 116 A HN 0.516 nan 8.150 nan 0.000 0.445 117 L N 0.572 121.828 121.223 0.056 0.000 2.362 117 L HA -0.111 4.229 4.340 0.001 0.000 0.219 117 L C 2.319 179.234 176.870 0.074 0.000 1.134 117 L CA 1.246 56.116 54.840 0.051 0.000 0.807 117 L CB -0.178 41.894 42.059 0.021 0.000 0.927 117 L HN 0.578 nan 8.230 nan 0.000 0.447 118 S N -2.256 113.509 115.700 0.108 0.000 2.605 118 S HA 0.074 4.544 4.470 0.001 0.000 0.217 118 S C 0.142 174.700 174.600 -0.070 0.000 0.958 118 S CA -0.412 57.797 58.200 0.015 0.000 0.919 118 S CB -0.214 62.968 63.200 -0.031 0.000 0.780 118 S HN 0.173 nan 8.310 nan 0.000 0.507 119 Y N 2.592 122.881 120.300 -0.018 0.000 2.457 119 Y HA 0.560 5.111 4.550 0.001 0.000 0.333 119 Y C 0.925 176.815 175.900 -0.017 0.000 1.119 119 Y CA -1.037 57.052 58.100 -0.017 0.000 1.143 119 Y CB 1.427 39.874 38.460 -0.020 0.000 1.230 119 Y HN 0.226 nan 8.280 nan 0.000 0.469 120 S N -0.673 115.104 115.700 0.128 0.000 2.589 120 S HA 0.053 4.523 4.470 0.001 0.000 0.265 120 S C 0.914 175.555 174.600 0.069 0.000 1.342 120 S CA -0.190 58.052 58.200 0.071 0.000 1.005 120 S CB 0.966 64.191 63.200 0.043 0.000 0.909 120 S HN 0.744 nan 8.310 nan 0.000 0.555 121 T N 1.938 116.513 114.554 0.035 0.000 2.746 121 T HA -0.009 4.342 4.350 0.001 0.000 0.267 121 T C 2.110 176.811 174.700 0.002 0.000 1.039 121 T CA 1.618 63.728 62.100 0.015 0.000 1.142 121 T CB -1.152 67.721 68.868 0.009 0.000 0.866 121 T HN 0.862 nan 8.240 nan 0.000 0.444 122 G N 1.237 110.041 108.800 0.008 0.000 2.440 122 G HA2 -0.121 3.840 3.960 0.001 0.000 0.218 122 G HA3 -0.121 3.840 3.960 0.001 0.000 0.218 122 G C 1.827 176.725 174.900 -0.003 0.000 1.154 122 G CA 0.991 46.090 45.100 -0.001 0.000 0.767 122 G HN 0.592 nan 8.290 nan 0.000 0.552 123 A N 0.496 123.332 122.820 0.027 0.000 1.902 123 A HA 0.103 4.424 4.320 0.001 0.000 0.217 123 A C 2.455 180.015 177.584 -0.039 0.000 1.181 123 A CA 1.308 53.364 52.037 0.031 0.000 0.623 123 A CB -0.362 18.729 19.000 0.152 0.000 0.818 123 A HN 0.365 nan 8.150 nan 0.000 0.443 124 L N -0.877 120.323 121.223 -0.038 0.000 2.056 124 L HA -0.178 4.162 4.340 0.001 0.000 0.207 124 L C 3.125 179.921 176.870 -0.122 0.000 1.078 124 L CA 1.064 55.849 54.840 -0.092 0.000 0.749 124 L CB -0.727 41.294 42.059 -0.064 0.000 0.901 124 L HN 0.436 nan 8.230 nan 0.000 0.433 125 A N -0.334 122.429 122.820 -0.096 0.000 1.883 125 A HA -0.210 4.110 4.320 0.001 0.000 0.217 125 A C 2.511 180.021 177.584 -0.124 0.000 1.186 125 A CA 2.261 54.228 52.037 -0.116 0.000 0.624 125 A CB -0.663 18.290 19.000 -0.078 0.000 0.822 125 A HN 0.378 nan 8.150 nan 0.000 0.444 126 S N -1.578 114.068 115.700 -0.090 0.000 2.402 126 S HA -0.169 4.302 4.470 0.001 0.000 0.229 126 S C 1.956 176.495 174.600 -0.101 0.000 1.021 126 S CA 1.056 59.207 58.200 -0.081 0.000 0.974 126 S CB -0.728 62.439 63.200 -0.055 0.000 0.800 126 S HN 0.753 nan 8.310 nan 0.000 0.484 127 C N 1.744 120.975 119.300 -0.115 0.000 2.446 127 C HA 0.050 4.510 4.460 0.001 0.000 0.277 127 C C 2.569 177.486 174.990 -0.121 0.000 1.275 127 C CA 0.679 59.633 59.018 -0.107 0.000 1.727 127 C CB -1.267 26.399 27.740 -0.124 0.000 2.010 127 C HN 0.563 nan 8.230 nan 0.000 0.486 128 M N 0.633 120.092 119.600 -0.235 0.000 2.149 128 M HA -0.058 4.422 4.480 0.001 0.000 0.261 128 M C 2.270 178.425 176.300 -0.241 0.000 1.064 128 M CA 1.973 56.995 55.300 -0.464 0.000 1.102 128 M CB -0.854 31.333 32.600 -0.690 0.000 1.369 128 M HN 0.653 nan 8.290 nan 0.000 0.408 129 G N 0.370 109.090 108.800 -0.133 0.000 2.422 129 G HA2 -0.171 3.789 3.960 0.001 0.000 0.218 129 G HA3 -0.171 3.789 3.960 0.001 0.000 0.218 129 G C 1.511 176.433 174.900 0.038 0.000 1.146 129 G CA 0.547 45.640 45.100 -0.012 0.000 0.769 129 G HN 0.336 nan 8.290 nan 0.000 0.547 130 L N -0.089 121.100 121.223 -0.056 0.000 2.056 130 L HA 0.019 4.359 4.340 0.001 0.000 0.207 130 L C 2.847 179.674 176.870 -0.072 0.000 1.078 130 L CA 0.755 55.497 54.840 -0.162 0.000 0.749 130 L CB -0.282 41.555 42.059 -0.370 0.000 0.901 130 L HN 0.203 nan 8.230 nan 0.000 0.433 131 I N -1.656 118.985 120.570 0.118 0.000 2.315 131 I HA -0.321 3.849 4.170 0.001 0.000 0.248 131 I C 2.486 178.825 176.117 0.370 0.000 1.117 131 I CA 1.099 62.593 61.300 0.323 0.000 1.404 131 I CB -0.340 37.916 38.000 0.426 0.000 1.071 131 I HN 0.181 nan 8.210 nan 0.000 0.419 132 Y N 2.353 122.877 120.300 0.374 0.000 2.207 132 Y HA -0.275 4.275 4.550 0.001 0.000 0.287 132 Y C 2.074 178.029 175.900 0.093 0.000 1.156 132 Y CA 1.741 60.016 58.100 0.293 0.000 1.182 132 Y CB -0.380 38.269 38.460 0.315 0.000 0.979 132 Y HN 0.195 nan 8.280 nan 0.000 0.521 133 N N 0.091 118.807 118.700 0.026 0.000 2.515 133 N HA 0.053 4.794 4.740 0.001 0.000 0.185 133 N C 0.039 175.500 175.510 -0.083 0.000 1.109 133 N CA 0.570 53.566 53.050 -0.089 0.000 0.903 133 N CB 0.115 38.580 38.487 -0.036 0.000 0.969 133 N HN 0.320 nan 8.380 nan 0.000 0.450 138 V N 3.149 123.015 119.914 -0.079 0.000 2.716 138 V HA 0.851 4.972 4.120 0.001 0.000 0.304 138 V C 0.464 176.525 176.094 -0.057 0.000 1.053 138 V CA -0.150 62.095 62.300 -0.092 0.000 0.984 138 V CB 1.037 32.802 31.823 -0.096 0.000 1.021 138 V HN 0.855 nan 8.190 nan 0.000 0.467 139 T N 0.375 114.900 114.554 -0.049 0.000 2.918 139 T HA 0.176 4.526 4.350 0.001 0.000 0.302 139 T C 1.222 175.891 174.700 -0.051 0.000 1.045 139 T CA 0.507 62.586 62.100 -0.036 0.000 1.114 139 T CB 0.654 69.514 68.868 -0.012 0.000 0.965 139 T HN 0.885 nan 8.240 nan 0.000 0.540 140 T N 1.144 115.654 114.554 -0.073 0.000 2.653 140 T HA -0.194 4.157 4.350 0.001 0.000 0.268 140 T C 1.686 176.313 174.700 -0.122 0.000 1.035 140 T CA 1.975 63.972 62.100 -0.171 0.000 1.154 140 T CB -0.438 68.361 68.868 -0.116 0.000 0.862 140 T HN 0.854 nan 8.240 nan 0.000 0.441 141 E N 0.033 120.277 120.200 0.073 0.000 2.077 141 E HA -0.115 4.235 4.350 0.001 0.000 0.193 141 E C 2.249 178.973 176.600 0.206 0.000 0.989 141 E CA 0.857 57.396 56.400 0.233 0.000 0.800 141 E CB -0.058 29.753 29.700 0.184 0.000 0.746 141 E HN 0.258 nan 8.360 nan 0.000 0.452 142 V N 0.917 120.875 119.914 0.073 0.000 2.343 142 V HA -0.266 3.855 4.120 0.001 0.000 0.247 142 V C 2.334 178.440 176.094 0.020 0.000 1.051 142 V CA 1.760 64.071 62.300 0.018 0.000 1.036 142 V CB -0.613 31.195 31.823 -0.025 0.000 0.654 142 V HN 0.406 nan 8.190 nan 0.000 0.451 143 A N -0.448 122.382 122.820 0.016 0.000 1.902 143 A HA -0.197 4.124 4.320 0.001 0.000 0.217 143 A C 2.017 179.693 177.584 0.152 0.000 1.181 143 A CA 1.820 53.900 52.037 0.071 0.000 0.623 143 A CB -0.699 18.311 19.000 0.018 0.000 0.818 143 A HN 0.455 nan 8.150 nan 0.000 0.443 144 F N 0.502 120.560 119.950 0.180 0.000 2.171 144 F HA -0.014 4.514 4.527 0.001 0.000 0.300 144 F C 2.606 178.491 175.800 0.141 0.000 1.090 144 F CA 0.529 58.656 58.000 0.212 0.000 1.293 144 F CB -1.170 37.971 39.000 0.235 0.000 1.013 144 F HN 0.262 nan 8.300 nan 0.000 0.486 145 G N -0.036 108.850 108.800 0.143 0.000 2.440 145 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 145 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 145 G C 1.727 176.457 174.900 -0.284 0.000 1.154 145 G CA 0.980 45.820 45.100 -0.433 0.000 0.767 145 G HN 0.353 nan 8.290 nan 0.000 0.552 146 L N 0.861 122.012 121.223 -0.120 0.000 2.046 146 L HA 0.006 4.347 4.340 0.001 0.000 0.208 146 L C 2.885 179.699 176.870 -0.094 0.000 1.077 146 L CA 1.462 56.233 54.840 -0.116 0.000 0.747 146 L CB -0.603 41.397 42.059 -0.099 0.000 0.896 146 L HN 0.074 nan 8.230 nan 0.000 0.432 147 V N -0.830 119.087 119.914 0.006 0.000 2.287 147 V HA -0.385 3.735 4.120 0.001 0.000 0.248 147 V C 2.624 178.717 176.094 -0.001 0.000 1.053 147 V CA 2.106 64.439 62.300 0.055 0.000 1.027 147 V CB -0.930 31.064 31.823 0.285 0.000 0.646 147 V HN 0.671 nan 8.190 nan 0.000 0.447 148 C N -0.087 119.163 119.300 -0.085 0.000 2.450 148 C HA 0.050 4.511 4.460 0.001 0.000 0.279 148 C C 3.049 177.825 174.990 -0.358 0.000 1.335 148 C CA 0.406 59.203 59.018 -0.368 0.000 1.749 148 C CB -1.305 26.016 27.740 -0.698 0.000 1.963 148 C HN 0.638 nan 8.230 nan 0.000 0.501 149 A N 0.788 123.450 122.820 -0.262 0.000 1.902 149 A HA -0.167 4.153 4.320 0.001 0.000 0.217 149 A C 2.195 179.745 177.584 -0.056 0.000 1.181 149 A CA 2.517 54.465 52.037 -0.149 0.000 0.623 149 A CB -1.076 17.841 19.000 -0.138 0.000 0.818 149 A HN 0.560 nan 8.150 nan 0.000 0.443 150 T N -0.623 113.897 114.554 -0.057 0.000 2.708 150 T HA -0.197 4.153 4.350 0.001 0.000 0.266 150 T C 1.914 176.626 174.700 0.021 0.000 1.037 150 T CA 1.580 63.664 62.100 -0.026 0.000 1.146 150 T CB -0.794 68.041 68.868 -0.056 0.000 0.865 150 T HN 0.559 nan 8.240 nan 0.000 0.435 151 C N 1.337 120.668 119.300 0.051 0.000 2.413 151 C HA -0.060 4.400 4.460 0.001 0.000 0.277 151 C C 2.788 177.881 174.990 0.171 0.000 1.265 151 C CA 0.551 59.647 59.018 0.129 0.000 1.752 151 C CB -1.004 26.867 27.740 0.219 0.000 1.998 151 C HN 0.644 nan 8.230 nan 0.000 0.489 152 E N 0.297 120.612 120.200 0.191 0.000 2.072 152 E HA -0.220 4.130 4.350 0.001 0.000 0.191 152 E C 2.237 178.903 176.600 0.110 0.000 0.985 152 E CA 1.105 57.628 56.400 0.204 0.000 0.801 152 E CB -0.109 29.725 29.700 0.223 0.000 0.750 152 E HN 0.678 nan 8.360 nan 0.000 0.452 153 Q N -0.043 119.801 119.800 0.073 0.000 2.123 153 Q HA -0.114 4.227 4.340 0.001 0.000 0.199 153 Q C 2.324 178.350 176.000 0.044 0.000 0.966 153 Q CA 1.015 56.847 55.803 0.050 0.000 0.845 153 Q CB 0.023 28.783 28.738 0.036 0.000 0.907 153 Q HN 0.400 nan 8.270 nan 0.000 0.439 154 I N 0.797 121.395 120.570 0.046 0.000 2.179 154 I HA -0.261 3.909 4.170 0.001 0.000 0.242 154 I C 2.459 178.601 176.117 0.042 0.000 1.088 154 I CA 1.075 62.398 61.300 0.038 0.000 1.357 154 I CB -0.396 37.626 38.000 0.037 0.000 1.051 154 I HN 0.121 nan 8.210 nan 0.000 0.409 155 A N 0.379 123.233 122.820 0.057 0.000 1.933 155 A HA -0.227 4.093 4.320 0.001 0.000 0.218 155 A C 1.925 179.533 177.584 0.041 0.000 1.175 155 A CA 1.965 54.033 52.037 0.050 0.000 0.628 155 A CB -0.575 18.462 19.000 0.062 0.000 0.814 155 A HN 0.350 nan 8.150 nan 0.000 0.444 156 D N 0.088 120.515 120.400 0.046 0.000 2.178 156 D HA -0.106 4.534 4.640 0.001 0.000 0.201 156 D C 2.222 178.538 176.300 0.027 0.000 0.980 156 D CA 1.689 55.711 54.000 0.037 0.000 0.842 156 D CB -0.222 40.602 40.800 0.041 0.000 0.948 156 D HN 0.605 nan 8.370 nan 0.000 0.472 157 S N -0.882 114.834 115.700 0.026 0.000 2.548 157 S HA 0.062 4.532 4.470 0.001 0.000 0.215 157 S C 1.017 175.627 174.600 0.017 0.000 0.976 157 S CA -0.268 57.943 58.200 0.019 0.000 0.908 157 S CB 0.284 63.495 63.200 0.018 0.000 0.781 157 S HN 0.137 nan 8.310 nan 0.000 0.519 158 Q N 0.000 119.811 119.800 0.019 0.000 2.315 158 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 158 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 158 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481