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 3ia3_1_B DATA FIRST_RESID 2 DATA SEQUENCE LSPADKTNVK AAWGKVGAHA GEYGAEALER MFLSFPTTKT YFPHFDLSHG DATA SEQUENCE SAQVKGHGKK VADALTNAVA HVDDMPNALS ALSDLHAHKL RVDPVNFKLL DATA SEQUENCE SHCLLVTLAA HLPAEFTPAV HASLDKFLAS VSTVL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.886 176.870 0.027 0.000 1.165 2 L CA 0.000 54.859 54.840 0.032 0.000 0.813 2 L CB 0.000 42.092 42.059 0.054 0.000 0.961 3 S N 3.769 119.482 115.700 0.022 0.000 2.585 3 S HA 0.540 5.011 4.470 0.002 0.000 0.273 3 S C -1.989 172.619 174.600 0.013 0.000 1.339 3 S CA -0.665 57.544 58.200 0.015 0.000 1.028 3 S CB 1.092 64.299 63.200 0.012 0.000 0.906 3 S HN 0.583 nan 8.310 nan 0.000 0.528 4 P HA 0.061 nan 4.420 nan 0.000 0.225 4 P C 1.129 178.428 177.300 -0.001 0.000 1.148 4 P CA 1.247 64.348 63.100 0.002 0.000 0.779 4 P CB -0.090 31.611 31.700 0.001 0.000 0.780 5 A N -0.454 122.366 122.820 0.001 0.000 1.878 5 A HA -0.123 4.198 4.320 0.002 0.000 0.213 5 A C 2.087 179.670 177.584 -0.001 0.000 1.192 5 A CA 1.249 53.285 52.037 -0.001 0.000 0.619 5 A CB -1.187 17.814 19.000 0.001 0.000 0.837 5 A HN 0.026 nan 8.150 nan 0.000 0.446 6 D N -0.185 120.219 120.400 0.007 0.000 2.311 6 D HA -0.111 4.530 4.640 0.002 0.000 0.212 6 D C 1.709 178.013 176.300 0.006 0.000 0.972 6 D CA 1.042 55.050 54.000 0.013 0.000 0.887 6 D CB 0.013 40.829 40.800 0.027 0.000 0.915 6 D HN 0.502 nan 8.370 nan 0.000 0.497 7 K N -0.410 119.989 120.400 -0.003 0.000 2.166 7 K HA -0.015 4.306 4.320 0.002 0.000 0.201 7 K C 2.106 178.680 176.600 -0.043 0.000 1.052 7 K CA 0.930 57.202 56.287 -0.024 0.000 0.969 7 K CB 0.192 32.684 32.500 -0.014 0.000 0.761 7 K HN 0.101 nan 8.250 nan 0.000 0.459 8 T N 0.310 114.847 114.554 -0.028 0.000 2.942 8 T HA -0.011 4.340 4.350 0.002 0.000 0.265 8 T C 1.571 176.255 174.700 -0.027 0.000 1.062 8 T CA 0.659 62.742 62.100 -0.029 0.000 1.139 8 T CB -0.152 68.704 68.868 -0.020 0.000 0.883 8 T HN 0.035 nan 8.240 nan 0.000 0.468 9 N N 1.731 120.418 118.700 -0.021 0.000 2.022 9 N HA -0.060 4.681 4.740 0.002 0.000 0.194 9 N C 2.123 177.621 175.510 -0.021 0.000 1.057 9 N CA 1.199 54.239 53.050 -0.016 0.000 0.849 9 N CB -1.036 37.446 38.487 -0.010 0.000 1.044 9 N HN 0.203 nan 8.380 nan 0.000 0.424 10 V N 2.112 122.004 119.914 -0.037 0.000 2.278 10 V HA -0.262 3.859 4.120 0.002 0.000 0.251 10 V C 2.382 178.433 176.094 -0.071 0.000 1.062 10 V CA 1.601 63.861 62.300 -0.067 0.000 1.038 10 V CB -0.497 31.227 31.823 -0.165 0.000 0.646 10 V HN 0.355 nan 8.190 nan 0.000 0.447 11 K N -0.345 119.998 120.400 -0.097 0.000 2.089 11 K HA -0.264 4.057 4.320 0.002 0.000 0.210 11 K C 2.187 178.792 176.600 0.008 0.000 1.048 11 K CA 1.863 58.110 56.287 -0.067 0.000 0.926 11 K CB -0.343 32.115 32.500 -0.070 0.000 0.714 11 K HN 0.540 nan 8.250 nan 0.000 0.448 12 A N 0.629 123.452 122.820 0.004 0.000 1.935 12 A HA 0.087 4.408 4.320 0.002 0.000 0.214 12 A C 2.258 179.864 177.584 0.037 0.000 1.178 12 A CA 1.202 53.248 52.037 0.014 0.000 0.640 12 A CB -0.388 18.610 19.000 -0.003 0.000 0.825 12 A HN 0.320 nan 8.150 nan 0.000 0.447 13 A N -1.202 121.646 122.820 0.048 0.000 1.948 13 A HA -0.243 4.078 4.320 0.002 0.000 0.220 13 A C 2.085 179.767 177.584 0.164 0.000 1.177 13 A CA 1.482 53.563 52.037 0.073 0.000 0.636 13 A CB -0.863 18.174 19.000 0.063 0.000 0.815 13 A HN 0.864 nan 8.150 nan 0.000 0.449 14 W N 0.380 121.659 121.300 -0.036 0.000 2.658 14 W HA 0.014 4.675 4.660 0.001 0.000 0.263 14 W C 1.920 178.428 176.519 -0.018 0.000 1.274 14 W CA 0.743 58.079 57.345 -0.015 0.000 1.343 14 W CB -0.079 29.345 29.460 -0.060 0.000 1.106 14 W HN 0.400 nan 8.180 nan 0.000 0.615 15 G N 1.596 110.408 108.800 0.020 0.000 2.421 15 G HA2 -0.290 3.671 3.960 0.002 0.000 0.216 15 G HA3 -0.290 3.671 3.960 0.002 0.000 0.216 15 G C 1.562 176.371 174.900 -0.152 0.000 1.171 15 G CA 1.033 46.086 45.100 -0.078 0.000 0.775 15 G HN 0.177 nan 8.290 nan 0.000 0.543 16 K N 0.005 120.347 120.400 -0.098 0.000 1.965 16 K HA 0.006 4.327 4.320 0.002 0.000 0.214 16 K C 2.445 178.962 176.600 -0.139 0.000 1.042 16 K CA 1.222 57.456 56.287 -0.087 0.000 0.950 16 K CB -0.930 31.554 32.500 -0.027 0.000 0.733 16 K HN 0.127 nan 8.250 nan 0.000 0.441 17 V N 1.306 121.163 119.914 -0.095 0.000 2.720 17 V HA -0.131 3.990 4.120 0.002 0.000 0.256 17 V C 1.949 177.824 176.094 -0.366 0.000 1.082 17 V CA 1.963 64.219 62.300 -0.074 0.000 1.101 17 V CB -0.608 31.334 31.823 0.198 0.000 0.693 17 V HN 0.589 nan 8.190 nan 0.000 0.479 18 G N -1.213 107.102 108.800 -0.809 0.000 3.371 18 G HA2 0.299 4.260 3.960 0.002 0.000 0.248 18 G HA3 0.299 4.260 3.960 0.002 0.000 0.248 18 G C 1.400 175.794 174.900 -0.844 0.000 1.161 18 G CA 0.594 44.850 45.100 -1.408 0.000 0.796 18 G HN 0.503 nan 8.290 nan 0.000 0.539 19 A N 0.520 122.974 122.820 -0.610 0.000 1.930 19 A HA -0.030 4.291 4.320 0.002 0.000 0.217 19 A C 1.863 179.119 177.584 -0.545 0.000 1.175 19 A CA 1.002 52.694 52.037 -0.575 0.000 0.627 19 A CB -0.325 18.267 19.000 -0.680 0.000 0.815 19 A HN 0.403 nan 8.150 nan 0.000 0.443 20 H N -1.038 117.890 119.070 -0.237 0.000 2.549 20 H HA 0.433 4.990 4.556 0.001 0.000 0.279 20 H C 2.054 177.101 175.328 -0.467 0.000 1.018 20 H CA 0.358 56.205 56.048 -0.336 0.000 1.175 20 H CB -0.382 29.166 29.762 -0.357 0.000 1.485 20 H HN 0.510 nan 8.280 nan 0.000 0.543 21 A N 0.990 123.701 122.820 -0.181 0.000 1.997 21 A HA -0.175 4.146 4.320 0.002 0.000 0.221 21 A C 2.659 180.203 177.584 -0.066 0.000 1.172 21 A CA 1.774 53.798 52.037 -0.022 0.000 0.645 21 A CB -1.021 18.058 19.000 0.131 0.000 0.813 21 A HN 0.463 nan 8.150 nan 0.000 0.454 22 G N -1.067 107.670 108.800 -0.106 0.000 2.598 22 G HA2 -0.008 3.953 3.960 0.002 0.000 0.215 22 G HA3 -0.008 3.953 3.960 0.002 0.000 0.215 22 G C 1.236 176.031 174.900 -0.176 0.000 1.131 22 G CA 0.764 45.806 45.100 -0.098 0.000 0.785 22 G HN 0.713 nan 8.290 nan 0.000 0.539 23 E N -0.543 119.437 120.200 -0.366 0.000 2.318 23 E HA 0.027 4.378 4.350 0.002 0.000 0.193 23 E C 0.634 177.031 176.600 -0.338 0.000 0.998 23 E CA 0.131 56.290 56.400 -0.401 0.000 0.859 23 E CB 0.043 29.400 29.700 -0.571 0.000 0.812 23 E HN 0.517 nan 8.360 nan 0.000 0.492 24 Y N 0.765 121.000 120.300 -0.109 0.000 2.496 24 Y HA 0.218 4.770 4.550 0.002 0.000 0.313 24 Y C 1.776 177.640 175.900 -0.059 0.000 1.184 24 Y CA -0.222 57.806 58.100 -0.119 0.000 1.275 24 Y CB -0.704 37.656 38.460 -0.167 0.000 1.103 24 Y HN 0.011 nan 8.280 nan 0.000 0.513 25 G N 0.687 109.511 108.800 0.041 0.000 2.575 25 G HA2 -0.254 3.707 3.960 0.002 0.000 0.215 25 G HA3 -0.254 3.707 3.960 0.002 0.000 0.215 25 G C 1.996 176.917 174.900 0.034 0.000 1.262 25 G CA 1.135 46.251 45.100 0.026 0.000 0.807 25 G HN 0.437 nan 8.290 nan 0.000 0.567 26 A N 0.675 123.507 122.820 0.020 0.000 1.915 26 A HA -0.247 4.074 4.320 0.002 0.000 0.220 26 A C 2.155 179.772 177.584 0.054 0.000 1.198 26 A CA 2.546 54.602 52.037 0.032 0.000 0.647 26 A CB -0.804 18.218 19.000 0.037 0.000 0.825 26 A HN 0.580 nan 8.150 nan 0.000 0.456 27 E N -0.568 119.677 120.200 0.075 0.000 2.013 27 E HA -0.176 4.175 4.350 0.002 0.000 0.202 27 E C 2.259 178.882 176.600 0.039 0.000 1.018 27 E CA 1.395 57.838 56.400 0.072 0.000 0.834 27 E CB -0.377 29.383 29.700 0.100 0.000 0.770 27 E HN 0.539 nan 8.360 nan 0.000 0.459 28 A N 1.615 124.454 122.820 0.032 0.000 1.958 28 A HA -0.234 4.087 4.320 0.002 0.000 0.221 28 A C 2.301 179.858 177.584 -0.046 0.000 1.178 28 A CA 1.566 53.601 52.037 -0.002 0.000 0.642 28 A CB -0.876 18.128 19.000 0.008 0.000 0.816 28 A HN 0.492 nan 8.150 nan 0.000 0.453 29 L N -0.864 120.324 121.223 -0.058 0.000 2.046 29 L HA -0.166 4.175 4.340 0.002 0.000 0.208 29 L C 2.540 179.247 176.870 -0.271 0.000 1.077 29 L CA 2.030 56.742 54.840 -0.214 0.000 0.747 29 L CB -0.573 41.420 42.059 -0.111 0.000 0.896 29 L HN 0.408 nan 8.230 nan 0.000 0.432 30 E N -0.232 119.966 120.200 -0.004 0.000 2.110 30 E HA -0.243 4.108 4.350 0.002 0.000 0.193 30 E C 2.141 178.794 176.600 0.089 0.000 0.988 30 E CA 0.834 57.319 56.400 0.141 0.000 0.804 30 E CB -0.204 29.571 29.700 0.125 0.000 0.745 30 E HN 0.409 nan 8.360 nan 0.000 0.458 31 R N 0.211 120.726 120.500 0.025 0.000 2.148 31 R HA -0.003 4.338 4.340 0.002 0.000 0.227 31 R C 2.295 178.631 176.300 0.059 0.000 1.103 31 R CA 0.997 57.113 56.100 0.027 0.000 0.983 31 R CB -0.109 30.191 30.300 -0.001 0.000 0.874 31 R HN 0.153 nan 8.270 nan 0.000 0.451 32 M N -0.514 119.092 119.600 0.009 0.000 2.447 32 M HA -0.033 4.448 4.480 0.002 0.000 0.264 32 M C 0.597 176.985 176.300 0.147 0.000 1.095 32 M CA 1.217 56.589 55.300 0.120 0.000 1.125 32 M CB 0.174 32.727 32.600 -0.079 0.000 1.389 32 M HN 0.055 nan 8.290 nan 0.000 0.459 33 F N 0.702 120.703 119.950 0.085 0.000 2.293 33 F HA -0.013 4.515 4.527 0.002 0.000 0.297 33 F C 1.873 177.695 175.800 0.036 0.000 1.089 33 F CA 1.014 59.039 58.000 0.041 0.000 1.377 33 F CB -0.581 38.397 39.000 -0.037 0.000 1.051 33 F HN 0.116 nan 8.300 nan 0.000 0.511 34 L N -1.581 119.756 121.223 0.189 0.000 2.084 34 L HA -0.099 4.242 4.340 0.002 0.000 0.202 34 L C 2.403 179.252 176.870 -0.036 0.000 1.074 34 L CA 1.027 55.907 54.840 0.067 0.000 0.757 34 L CB -1.075 41.003 42.059 0.032 0.000 0.918 34 L HN -0.081 nan 8.230 nan 0.000 0.444 35 S N -0.285 115.343 115.700 -0.121 0.000 2.399 35 S HA -0.068 4.403 4.470 0.002 0.000 0.231 35 S C 0.405 174.511 174.600 -0.824 0.000 1.022 35 S CA 1.273 59.178 58.200 -0.492 0.000 0.983 35 S CB -0.137 62.703 63.200 -0.600 0.000 0.803 35 S HN 0.234 nan 8.310 nan 0.000 0.480 36 F N 0.004 120.010 119.950 0.092 0.000 2.660 36 F HA 0.387 4.915 4.527 0.002 0.000 0.352 36 F C -2.348 173.530 175.800 0.129 0.000 1.257 36 F CA -2.260 55.799 58.000 0.098 0.000 1.200 36 F CB 1.045 40.101 39.000 0.094 0.000 1.473 36 F HN -0.088 nan 8.300 nan 0.000 0.561 37 P HA -0.189 nan 4.420 nan 0.000 0.218 37 P C 1.562 178.974 177.300 0.187 0.000 1.146 37 P CA 1.808 65.006 63.100 0.163 0.000 0.820 37 P CB -0.038 31.711 31.700 0.082 0.000 0.778 38 T N -3.941 110.738 114.554 0.209 0.000 2.995 38 T HA -0.104 4.247 4.350 0.002 0.000 0.269 38 T C 1.540 176.390 174.700 0.251 0.000 1.091 38 T CA 1.633 63.850 62.100 0.195 0.000 1.128 38 T CB -1.556 67.420 68.868 0.179 0.000 0.891 38 T HN 0.230 nan 8.240 nan 0.000 0.492 39 T N -0.848 113.896 114.554 0.317 0.000 3.160 39 T HA 0.218 4.569 4.350 0.002 0.000 0.257 39 T C 1.446 176.472 174.700 0.542 0.000 1.147 39 T CA 0.361 62.685 62.100 0.374 0.000 1.064 39 T CB -0.108 68.937 68.868 0.295 0.000 0.949 39 T HN 0.454 nan 8.240 nan 0.000 0.526 40 K N 0.436 121.085 120.400 0.415 0.000 2.399 40 K HA 0.098 4.419 4.320 0.002 0.000 0.196 40 K C 1.891 178.538 176.600 0.078 0.000 1.117 40 K CA 0.338 56.750 56.287 0.209 0.000 0.965 40 K CB 0.081 32.498 32.500 -0.138 0.000 0.983 40 K HN 0.189 nan 8.250 nan 0.000 0.531 41 T N 0.723 115.320 114.554 0.073 0.000 2.755 41 T HA -0.203 4.148 4.350 0.002 0.000 0.266 41 T C 0.742 175.292 174.700 -0.251 0.000 1.041 41 T CA 1.706 63.759 62.100 -0.079 0.000 1.147 41 T CB -0.236 68.610 68.868 -0.037 0.000 0.847 41 T HN 0.262 nan 8.240 nan 0.000 0.478 42 Y N -1.765 118.619 120.300 0.139 0.000 2.583 42 Y HA 0.493 5.044 4.550 0.002 0.000 0.116 42 Y C -0.030 176.019 175.900 0.248 0.000 0.926 42 Y CA -1.259 56.919 58.100 0.129 0.000 1.758 42 Y CB 0.574 39.090 38.460 0.094 0.000 1.119 42 Y HN -0.053 nan 8.280 nan 0.000 0.307 43 F N 1.581 121.700 119.950 0.281 0.000 2.561 43 F HA -0.119 4.409 4.527 0.002 0.000 0.427 43 F C -2.214 173.556 175.800 -0.050 0.000 1.139 43 F CA -0.701 57.410 58.000 0.185 0.000 1.360 43 F CB -0.460 38.754 39.000 0.357 0.000 1.972 43 F HN 0.105 nan 8.300 nan 0.000 0.767 44 P HA -0.117 nan 4.420 nan 0.000 0.231 44 P C 0.395 177.355 177.300 -0.568 0.000 1.158 44 P CA 1.239 64.059 63.100 -0.467 0.000 0.763 44 P CB -0.048 31.358 31.700 -0.491 0.000 0.805 45 H N -0.919 117.858 119.070 -0.490 0.000 2.544 45 H HA 0.108 4.665 4.556 0.002 0.000 0.365 45 H C 0.991 176.195 175.328 -0.207 0.000 1.268 45 H CA -0.432 55.234 56.048 -0.637 0.000 1.400 45 H CB 0.051 28.961 29.762 -1.420 0.000 1.538 45 H HN -0.108 nan 8.280 nan 0.000 0.597 46 F N -1.548 118.516 119.950 0.191 0.000 2.987 46 F HA -0.283 4.245 4.527 0.002 0.000 0.309 46 F C 0.865 176.756 175.800 0.152 0.000 0.724 46 F CA 1.123 59.232 58.000 0.182 0.000 1.079 46 F CB -2.678 36.476 39.000 0.257 0.000 1.432 46 F HN 0.742 nan 8.300 nan 0.000 0.351 47 D N 0.273 120.821 120.400 0.247 0.000 2.755 47 D HA -0.228 4.413 4.640 0.002 0.000 0.227 47 D C 0.923 177.352 176.300 0.214 0.000 1.211 47 D CA 0.986 55.075 54.000 0.149 0.000 0.663 47 D CB -0.751 40.086 40.800 0.061 0.000 0.983 47 D HN 0.497 nan 8.370 nan 0.000 0.407 48 L N 0.521 121.904 121.223 0.267 0.000 2.012 48 L HA -0.255 4.086 4.340 0.002 0.000 0.210 48 L C 2.750 179.737 176.870 0.196 0.000 1.073 48 L CA 1.677 56.667 54.840 0.250 0.000 0.748 48 L CB -0.865 41.347 42.059 0.255 0.000 0.891 48 L HN 0.470 nan 8.230 nan 0.000 0.431 49 S N -1.507 114.306 115.700 0.189 0.000 2.462 49 S HA -0.245 4.226 4.470 0.002 0.000 0.243 49 S C 1.420 176.167 174.600 0.246 0.000 1.003 49 S CA 1.391 59.706 58.200 0.193 0.000 0.970 49 S CB -0.593 62.731 63.200 0.206 0.000 0.762 49 S HN 0.510 nan 8.310 nan 0.000 0.510 50 H N 1.300 120.409 119.070 0.066 0.000 2.594 50 H HA 0.547 5.104 4.556 0.002 0.000 0.279 50 H C 0.960 176.323 175.328 0.058 0.000 1.042 50 H CA 0.190 56.272 56.048 0.056 0.000 1.177 50 H CB 0.535 30.331 29.762 0.057 0.000 1.524 50 H HN 0.644 nan 8.280 nan 0.000 0.537 51 G N -0.541 108.354 108.800 0.158 0.000 2.453 51 G HA2 -0.097 3.864 3.960 0.002 0.000 0.665 51 G HA3 -0.097 3.864 3.960 0.002 0.000 0.665 51 G C 0.457 175.424 174.900 0.112 0.000 1.411 51 G CA -0.353 44.813 45.100 0.109 0.000 0.889 51 G HN 0.209 nan 8.290 nan 0.000 0.651 52 S N -0.109 115.640 115.700 0.080 0.000 2.881 52 S HA 0.382 4.853 4.470 0.002 0.000 0.228 52 S C 2.091 176.717 174.600 0.043 0.000 0.965 52 S CA 1.184 59.423 58.200 0.065 0.000 0.998 52 S CB 0.360 63.590 63.200 0.049 0.000 0.795 52 S HN 1.976 nan 8.310 nan 0.000 0.518 53 A N 2.329 125.184 122.820 0.059 0.000 1.832 53 A HA -0.115 4.206 4.320 0.002 0.000 0.214 53 A C 2.376 179.980 177.584 0.033 0.000 1.200 53 A CA 1.318 53.383 52.037 0.046 0.000 0.610 53 A CB -0.787 18.250 19.000 0.062 0.000 0.842 53 A HN 0.582 nan 8.150 nan 0.000 0.444 54 Q N -0.845 118.992 119.800 0.062 0.000 2.124 54 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 54 Q C 2.109 178.032 176.000 -0.128 0.000 0.977 54 Q CA 1.508 57.345 55.803 0.056 0.000 0.850 54 Q CB -0.353 28.500 28.738 0.192 0.000 0.901 54 Q HN 0.512 nan 8.270 nan 0.000 0.429 55 V N 0.546 120.342 119.914 -0.198 0.000 2.591 55 V HA -0.191 3.930 4.120 0.002 0.000 0.249 55 V C 1.960 177.922 176.094 -0.219 0.000 1.053 55 V CA 1.595 63.612 62.300 -0.471 0.000 1.068 55 V CB -0.115 31.562 31.823 -0.244 0.000 0.689 55 V HN 0.206 nan 8.190 nan 0.000 0.462 56 K N -0.240 120.105 120.400 -0.091 0.000 2.103 56 K HA -0.015 4.306 4.320 0.002 0.000 0.204 56 K C 2.069 178.638 176.600 -0.052 0.000 1.052 56 K CA 1.233 57.488 56.287 -0.053 0.000 0.945 56 K CB -0.575 31.910 32.500 -0.025 0.000 0.722 56 K HN 0.601 nan 8.250 nan 0.000 0.443 57 G N 0.208 108.984 108.800 -0.040 0.000 2.421 57 G HA2 -0.307 3.654 3.960 0.002 0.000 0.216 57 G HA3 -0.307 3.654 3.960 0.002 0.000 0.216 57 G C 1.342 176.227 174.900 -0.023 0.000 1.171 57 G CA 0.929 46.017 45.100 -0.020 0.000 0.775 57 G HN 0.408 nan 8.290 nan 0.000 0.543 58 H N 1.499 120.483 119.070 -0.143 0.000 2.426 58 H HA -0.123 4.434 4.556 0.002 0.000 0.298 58 H C 2.652 177.928 175.328 -0.087 0.000 1.107 58 H CA 1.750 57.722 56.048 -0.126 0.000 1.298 58 H CB -0.530 29.027 29.762 -0.342 0.000 1.377 58 H HN 0.303 nan 8.280 nan 0.000 0.519 59 G N 1.383 110.126 108.800 -0.095 0.000 2.459 59 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 59 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 59 G C 1.901 176.732 174.900 -0.115 0.000 1.183 59 G CA 0.555 45.599 45.100 -0.092 0.000 0.776 59 G HN 0.256 nan 8.290 nan 0.000 0.552 60 K N 0.775 121.122 120.400 -0.089 0.000 2.009 60 K HA -0.058 4.263 4.320 0.002 0.000 0.210 60 K C 2.536 179.093 176.600 -0.072 0.000 1.049 60 K CA 1.162 57.412 56.287 -0.063 0.000 0.929 60 K CB -0.475 31.999 32.500 -0.044 0.000 0.714 60 K HN 0.297 nan 8.250 nan 0.000 0.440 61 K N 0.501 120.835 120.400 -0.109 0.000 2.173 61 K HA -0.146 4.175 4.320 0.002 0.000 0.207 61 K C 2.102 178.616 176.600 -0.144 0.000 1.046 61 K CA 1.298 57.518 56.287 -0.112 0.000 0.929 61 K CB -0.169 32.257 32.500 -0.123 0.000 0.720 61 K HN -0.053 nan 8.250 nan 0.000 0.453 62 V N 0.882 120.652 119.914 -0.239 0.000 2.346 62 V HA -0.170 3.951 4.120 0.002 0.000 0.244 62 V C 2.294 178.357 176.094 -0.052 0.000 1.037 62 V CA 1.898 64.082 62.300 -0.193 0.000 1.029 62 V CB -0.442 31.236 31.823 -0.242 0.000 0.663 62 V HN 0.338 nan 8.190 nan 0.000 0.454 63 A N -0.391 122.441 122.820 0.020 0.000 2.015 63 A HA -0.203 4.118 4.320 0.002 0.000 0.219 63 A C 1.929 179.618 177.584 0.176 0.000 1.163 63 A CA 1.805 53.951 52.037 0.181 0.000 0.646 63 A CB -0.437 18.661 19.000 0.164 0.000 0.806 63 A HN 0.562 nan 8.150 nan 0.000 0.448 64 D N 0.079 120.524 120.400 0.075 0.000 2.137 64 D HA 0.035 4.676 4.640 0.002 0.000 0.202 64 D C 2.308 178.641 176.300 0.054 0.000 0.970 64 D CA 1.321 55.365 54.000 0.073 0.000 0.837 64 D CB -0.482 40.339 40.800 0.035 0.000 0.981 64 D HN 0.380 nan 8.370 nan 0.000 0.475 65 A N 1.135 123.966 122.820 0.019 0.000 1.917 65 A HA -0.164 4.157 4.320 0.002 0.000 0.219 65 A C 2.393 179.974 177.584 -0.006 0.000 1.182 65 A CA 1.136 53.180 52.037 0.012 0.000 0.633 65 A CB -0.848 18.156 19.000 0.006 0.000 0.819 65 A HN 0.193 nan 8.150 nan 0.000 0.448 66 L N -1.263 119.920 121.223 -0.068 0.000 2.072 66 L HA -0.124 4.217 4.340 0.002 0.000 0.205 66 L C 2.807 179.494 176.870 -0.305 0.000 1.079 66 L CA 1.596 56.296 54.840 -0.233 0.000 0.752 66 L CB -0.897 40.817 42.059 -0.574 0.000 0.906 66 L HN 0.336 nan 8.230 nan 0.000 0.436 67 T N -0.271 114.250 114.554 -0.054 0.000 2.665 67 T HA -0.246 4.105 4.350 0.002 0.000 0.268 67 T C 1.754 176.498 174.700 0.074 0.000 1.035 67 T CA 1.958 64.162 62.100 0.174 0.000 1.151 67 T CB -0.361 68.708 68.868 0.336 0.000 0.862 67 T HN 0.417 nan 8.240 nan 0.000 0.438 68 N N 1.122 119.865 118.700 0.073 0.000 2.109 68 N HA -0.068 4.673 4.740 0.002 0.000 0.188 68 N C 2.224 177.808 175.510 0.122 0.000 1.034 68 N CA 1.411 54.527 53.050 0.110 0.000 0.846 68 N CB -0.294 38.231 38.487 0.063 0.000 1.010 68 N HN 0.352 nan 8.380 nan 0.000 0.425 69 A N 0.984 123.851 122.820 0.078 0.000 1.978 69 A HA -0.067 4.254 4.320 0.002 0.000 0.220 69 A C 2.501 180.160 177.584 0.125 0.000 1.170 69 A CA 1.314 53.442 52.037 0.151 0.000 0.636 69 A CB -0.706 18.419 19.000 0.209 0.000 0.810 69 A HN 0.254 nan 8.150 nan 0.000 0.448 70 V N -0.641 119.197 119.914 -0.127 0.000 2.346 70 V HA -0.118 4.003 4.120 0.002 0.000 0.244 70 V C 2.949 178.912 176.094 -0.219 0.000 1.037 70 V CA 1.663 63.676 62.300 -0.478 0.000 1.029 70 V CB -0.820 30.616 31.823 -0.646 0.000 0.663 70 V HN 0.587 nan 8.190 nan 0.000 0.454 71 A N -1.666 121.108 122.820 -0.075 0.000 2.186 71 A HA -0.200 4.121 4.320 0.002 0.000 0.219 71 A C 1.607 179.070 177.584 -0.202 0.000 1.159 71 A CA 1.367 53.356 52.037 -0.079 0.000 0.680 71 A CB -0.556 18.448 19.000 0.006 0.000 0.787 71 A HN 0.749 nan 8.150 nan 0.000 0.467 72 H N -0.811 118.236 119.070 -0.037 0.000 2.510 72 H HA 0.176 4.733 4.556 0.002 0.000 0.266 72 H C 1.590 176.923 175.328 0.009 0.000 1.146 72 H CA 0.580 56.623 56.048 -0.007 0.000 0.993 72 H CB 0.362 30.130 29.762 0.011 0.000 1.727 72 H HN 0.350 nan 8.280 nan 0.000 0.590 73 V N -1.382 118.556 119.914 0.040 0.000 2.324 73 V HA -0.257 3.864 4.120 0.002 0.000 0.250 73 V C 1.912 178.047 176.094 0.068 0.000 1.060 73 V CA 1.812 64.156 62.300 0.073 0.000 1.042 73 V CB -0.059 31.758 31.823 -0.011 0.000 0.650 73 V HN 0.266 nan 8.190 nan 0.000 0.450 74 D N 1.313 121.727 120.400 0.025 0.000 2.078 74 D HA -0.172 4.469 4.640 0.002 0.000 0.193 74 D C 1.966 178.293 176.300 0.045 0.000 0.990 74 D CA 2.143 56.156 54.000 0.022 0.000 0.827 74 D CB -0.325 40.469 40.800 -0.009 0.000 0.975 74 D HN 0.795 nan 8.370 nan 0.000 0.451 75 D N -0.580 119.861 120.400 0.068 0.000 2.305 75 D HA -0.072 4.569 4.640 0.002 0.000 0.206 75 D C 0.901 177.259 176.300 0.097 0.000 0.974 75 D CA 0.342 54.395 54.000 0.088 0.000 0.871 75 D CB -0.187 40.681 40.800 0.114 0.000 0.947 75 D HN 0.210 nan 8.370 nan 0.000 0.516 76 M N 1.167 120.841 119.600 0.123 0.000 2.746 76 M HA 0.252 4.733 4.480 0.002 0.000 0.209 76 M C -2.083 174.269 176.300 0.086 0.000 1.077 76 M CA -1.555 53.795 55.300 0.084 0.000 0.695 76 M CB 2.279 34.915 32.600 0.060 0.000 1.416 76 M HN -0.225 nan 8.290 nan 0.000 0.459 77 P HA -0.101 nan 4.420 nan 0.000 0.225 77 P C 0.250 177.570 177.300 0.033 0.000 1.148 77 P CA 1.324 64.463 63.100 0.066 0.000 0.779 77 P CB 0.179 31.907 31.700 0.047 0.000 0.780 78 N N -0.300 118.411 118.700 0.018 0.000 2.299 78 N HA 0.087 4.828 4.740 0.002 0.000 0.187 78 N C 1.785 177.287 175.510 -0.012 0.000 1.099 78 N CA 0.584 53.628 53.050 -0.011 0.000 0.867 78 N CB -0.241 38.239 38.487 -0.013 0.000 0.974 78 N HN 0.024 nan 8.380 nan 0.000 0.477 79 A N 1.585 124.415 122.820 0.016 0.000 1.935 79 A HA -0.235 4.086 4.320 0.002 0.000 0.224 79 A C 2.113 179.703 177.584 0.010 0.000 1.324 79 A CA 1.658 53.709 52.037 0.023 0.000 0.686 79 A CB -0.769 18.272 19.000 0.068 0.000 0.837 79 A HN 0.241 nan 8.150 nan 0.000 0.481 80 L N -0.929 120.284 121.223 -0.016 0.000 2.127 80 L HA 0.019 4.360 4.340 0.002 0.000 0.203 80 L C 2.752 179.562 176.870 -0.099 0.000 1.080 80 L CA 2.244 57.053 54.840 -0.050 0.000 0.768 80 L CB -0.656 41.300 42.059 -0.172 0.000 0.924 80 L HN 0.457 nan 8.230 nan 0.000 0.444 81 S N -0.491 115.138 115.700 -0.117 0.000 2.365 81 S HA -0.257 4.214 4.470 0.002 0.000 0.225 81 S C 2.210 176.725 174.600 -0.143 0.000 1.039 81 S CA 1.559 59.672 58.200 -0.145 0.000 1.033 81 S CB -0.452 62.687 63.200 -0.102 0.000 0.887 81 S HN 0.541 nan 8.310 nan 0.000 0.447 82 A N 1.298 124.068 122.820 -0.083 0.000 1.908 82 A HA -0.038 4.283 4.320 0.002 0.000 0.218 82 A C 2.199 179.745 177.584 -0.064 0.000 1.181 82 A CA 1.786 53.787 52.037 -0.060 0.000 0.627 82 A CB -1.000 17.985 19.000 -0.025 0.000 0.818 82 A HN 0.562 nan 8.150 nan 0.000 0.445 83 L N -0.122 121.081 121.223 -0.034 0.000 1.994 83 L HA -0.137 4.204 4.340 0.002 0.000 0.208 83 L C 2.732 179.557 176.870 -0.075 0.000 1.071 83 L CA 2.515 57.392 54.840 0.060 0.000 0.745 83 L CB -1.021 41.148 42.059 0.183 0.000 0.892 83 L HN 0.415 nan 8.230 nan 0.000 0.431 84 S N -0.701 114.704 115.700 -0.492 0.000 2.378 84 S HA -0.280 4.191 4.470 0.002 0.000 0.229 84 S C 1.768 176.053 174.600 -0.524 0.000 1.052 84 S CA 1.924 59.523 58.200 -1.002 0.000 1.084 84 S CB -0.522 62.124 63.200 -0.923 0.000 0.950 84 S HN 0.598 nan 8.310 nan 0.000 0.440 85 D N 0.763 120.929 120.400 -0.390 0.000 2.158 85 D HA -0.094 4.547 4.640 0.002 0.000 0.197 85 D C 1.866 177.952 176.300 -0.355 0.000 0.995 85 D CA 1.039 54.764 54.000 -0.459 0.000 0.846 85 D CB -0.580 40.088 40.800 -0.219 0.000 0.941 85 D HN 0.398 nan 8.370 nan 0.000 0.456 86 L N 0.102 121.245 121.223 -0.133 0.000 2.017 86 L HA -0.169 4.172 4.340 0.002 0.000 0.208 86 L C 2.048 178.869 176.870 -0.081 0.000 1.073 86 L CA 1.860 56.665 54.840 -0.058 0.000 0.745 86 L CB -0.437 41.614 42.059 -0.012 0.000 0.894 86 L HN 0.024 nan 8.230 nan 0.000 0.432 87 H N -0.714 118.285 119.070 -0.118 0.000 2.293 87 H HA -0.049 4.508 4.556 0.002 0.000 0.300 87 H C 2.171 177.424 175.328 -0.125 0.000 1.082 87 H CA 1.828 57.834 56.048 -0.070 0.000 1.308 87 H CB -0.475 29.309 29.762 0.035 0.000 1.375 87 H HN 0.490 nan 8.280 nan 0.000 0.495 88 A N -0.019 122.734 122.820 -0.113 0.000 1.930 88 A HA -0.180 4.141 4.320 0.002 0.000 0.217 88 A C 1.713 179.282 177.584 -0.026 0.000 1.175 88 A CA 1.855 53.804 52.037 -0.147 0.000 0.627 88 A CB -0.561 18.255 19.000 -0.307 0.000 0.815 88 A HN 0.624 nan 8.150 nan 0.000 0.443 89 H N -1.516 117.534 119.070 -0.035 0.000 2.451 89 H HA 0.175 4.732 4.556 0.002 0.000 0.294 89 H C 1.596 176.902 175.328 -0.037 0.000 1.028 89 H CA 0.941 56.967 56.048 -0.037 0.000 1.349 89 H CB 0.269 30.007 29.762 -0.039 0.000 1.444 89 H HN 0.369 nan 8.280 nan 0.000 0.538 90 K N 0.374 120.815 120.400 0.068 0.000 2.391 90 K HA 0.203 4.524 4.320 0.002 0.000 0.197 90 K C 0.921 177.507 176.600 -0.023 0.000 1.087 90 K CA 0.138 56.435 56.287 0.017 0.000 1.012 90 K CB 1.009 33.513 32.500 0.007 0.000 0.925 90 K HN 0.145 nan 8.250 nan 0.000 0.547 91 L N 0.737 121.928 121.223 -0.053 0.000 2.640 91 L HA 0.246 4.587 4.340 0.002 0.000 0.230 91 L C -0.349 176.504 176.870 -0.029 0.000 1.123 91 L CA -0.196 54.596 54.840 -0.081 0.000 0.900 91 L CB -0.047 41.887 42.059 -0.209 0.000 1.146 91 L HN 0.065 nan 8.230 nan 0.000 0.484 92 R N 0.233 120.731 120.500 -0.004 0.000 3.158 92 R HA -0.143 4.198 4.340 0.002 0.000 0.244 92 R C -0.810 175.520 176.300 0.050 0.000 0.900 92 R CA 0.057 56.169 56.100 0.019 0.000 0.618 92 R CB -1.829 28.473 30.300 0.004 0.000 1.061 92 R HN 0.049 nan 8.270 nan 0.000 0.471 93 V N 1.340 121.258 119.914 0.006 0.000 2.349 93 V HA 0.081 4.202 4.120 0.002 0.000 0.284 93 V C 0.268 176.373 176.094 0.019 0.000 1.014 93 V CA -0.819 61.458 62.300 -0.037 0.000 0.826 93 V CB 1.650 33.423 31.823 -0.083 0.000 1.009 93 V HN 0.250 nan 8.190 nan 0.000 0.431 94 D N 7.855 128.274 120.400 0.033 0.000 2.554 94 D HA -0.004 4.637 4.640 0.002 0.000 0.251 94 D C -1.440 174.881 176.300 0.036 0.000 1.213 94 D CA -1.103 52.917 54.000 0.034 0.000 0.900 94 D CB 1.648 42.480 40.800 0.054 0.000 1.135 94 D HN 0.257 nan 8.370 nan 0.000 0.522 95 P HA -0.164 nan 4.420 nan 0.000 0.223 95 P C 1.386 178.700 177.300 0.024 0.000 1.140 95 P CA 0.451 63.535 63.100 -0.027 0.000 0.783 95 P CB 0.331 31.965 31.700 -0.110 0.000 0.759 96 V N -0.517 119.409 119.914 0.019 0.000 2.379 96 V HA -0.239 3.882 4.120 0.002 0.000 0.245 96 V C 2.050 178.144 176.094 -0.001 0.000 1.044 96 V CA 1.892 64.192 62.300 -0.001 0.000 1.036 96 V CB -1.176 30.649 31.823 0.003 0.000 0.664 96 V HN 0.237 nan 8.190 nan 0.000 0.453 97 N N -0.391 118.335 118.700 0.044 0.000 2.142 97 N HA -0.186 4.555 4.740 0.002 0.000 0.186 97 N C 1.911 177.449 175.510 0.046 0.000 1.023 97 N CA 1.393 54.473 53.050 0.051 0.000 0.852 97 N CB -0.250 38.310 38.487 0.122 0.000 0.998 97 N HN 0.437 nan 8.380 nan 0.000 0.424 98 F N 2.629 122.525 119.950 -0.090 0.000 2.120 98 F HA -0.218 4.310 4.527 0.001 0.000 0.300 98 F C 2.415 178.145 175.800 -0.118 0.000 1.095 98 F CA 1.556 59.472 58.000 -0.140 0.000 1.249 98 F CB -0.118 38.757 39.000 -0.208 0.000 0.995 98 F HN -0.130 nan 8.300 nan 0.000 0.480 99 K N 0.335 120.837 120.400 0.170 0.000 1.973 99 K HA -0.164 4.157 4.320 0.002 0.000 0.212 99 K C 2.161 178.744 176.600 -0.029 0.000 1.047 99 K CA 1.982 58.309 56.287 0.066 0.000 0.937 99 K CB -0.546 31.960 32.500 0.011 0.000 0.721 99 K HN 0.330 nan 8.250 nan 0.000 0.440 100 L N 0.974 122.130 121.223 -0.112 0.000 1.997 100 L HA -0.255 4.086 4.340 0.002 0.000 0.216 100 L C 2.610 179.452 176.870 -0.046 0.000 1.074 100 L CA 1.117 55.844 54.840 -0.189 0.000 0.763 100 L CB -0.657 41.104 42.059 -0.496 0.000 0.890 100 L HN 0.325 nan 8.230 nan 0.000 0.434 101 L N -0.067 121.110 121.223 -0.077 0.000 2.129 101 L HA -0.234 4.107 4.340 0.002 0.000 0.212 101 L C 2.668 179.507 176.870 -0.053 0.000 1.087 101 L CA 2.160 56.962 54.840 -0.063 0.000 0.757 101 L CB -0.401 41.611 42.059 -0.077 0.000 0.896 101 L HN 0.370 nan 8.230 nan 0.000 0.434 102 S N -2.388 113.268 115.700 -0.075 0.000 2.436 102 S HA -0.205 4.266 4.470 0.002 0.000 0.228 102 S C 1.930 176.569 174.600 0.065 0.000 1.014 102 S CA 0.777 58.950 58.200 -0.045 0.000 0.950 102 S CB -0.805 62.344 63.200 -0.086 0.000 0.784 102 S HN 0.730 nan 8.310 nan 0.000 0.504 103 H N 1.657 120.730 119.070 0.006 0.000 2.270 103 H HA -0.018 4.539 4.556 0.002 0.000 0.299 103 H C 2.016 177.413 175.328 0.114 0.000 1.077 103 H CA 1.896 57.992 56.048 0.079 0.000 1.294 103 H CB -1.106 28.696 29.762 0.067 0.000 1.371 103 H HN 0.404 nan 8.280 nan 0.000 0.491 104 C N 1.227 120.443 119.300 -0.141 0.000 2.413 104 C HA -0.105 4.356 4.460 0.002 0.000 0.277 104 C C 2.987 177.912 174.990 -0.108 0.000 1.265 104 C CA 0.884 59.795 59.018 -0.179 0.000 1.752 104 C CB -1.264 26.465 27.740 -0.018 0.000 1.998 104 C HN 0.661 nan 8.230 nan 0.000 0.489 105 L N 0.700 121.904 121.223 -0.032 0.000 2.042 105 L HA -0.141 4.200 4.340 0.002 0.000 0.210 105 L C 2.297 179.168 176.870 0.002 0.000 1.076 105 L CA 1.997 56.847 54.840 0.017 0.000 0.749 105 L CB -1.049 41.047 42.059 0.063 0.000 0.893 105 L HN 0.401 nan 8.230 nan 0.000 0.432 106 L N -1.200 120.042 121.223 0.033 0.000 1.976 106 L HA -0.223 4.118 4.340 0.002 0.000 0.209 106 L C 2.614 179.419 176.870 -0.108 0.000 1.071 106 L CA 1.173 56.069 54.840 0.094 0.000 0.746 106 L CB -0.734 41.522 42.059 0.328 0.000 0.890 106 L HN 0.068 nan 8.230 nan 0.000 0.432 107 V N -0.333 119.498 119.914 -0.138 0.000 2.380 107 V HA -0.318 3.803 4.120 0.002 0.000 0.251 107 V C 2.553 178.521 176.094 -0.210 0.000 1.063 107 V CA 2.378 64.574 62.300 -0.174 0.000 1.055 107 V CB -0.868 30.814 31.823 -0.235 0.000 0.657 107 V HN 0.514 nan 8.190 nan 0.000 0.455 108 T N 0.179 114.620 114.554 -0.189 0.000 2.833 108 T HA -0.081 4.270 4.350 0.002 0.000 0.269 108 T C 1.816 176.345 174.700 -0.285 0.000 1.054 108 T CA 1.298 63.287 62.100 -0.184 0.000 1.135 108 T CB -0.222 68.572 68.868 -0.123 0.000 0.869 108 T HN 0.335 nan 8.240 nan 0.000 0.466 109 L N 0.611 121.608 121.223 -0.376 0.000 2.156 109 L HA 0.012 4.353 4.340 0.002 0.000 0.208 109 L C 3.056 179.531 176.870 -0.658 0.000 1.095 109 L CA 0.899 55.441 54.840 -0.497 0.000 0.770 109 L CB -0.708 41.018 42.059 -0.556 0.000 0.914 109 L HN 0.235 nan 8.230 nan 0.000 0.439 110 A N 0.464 122.802 122.820 -0.803 0.000 1.908 110 A HA -0.212 4.109 4.320 0.002 0.000 0.218 110 A C 2.555 180.018 177.584 -0.202 0.000 1.181 110 A CA 1.865 53.635 52.037 -0.445 0.000 0.627 110 A CB -0.634 18.271 19.000 -0.159 0.000 0.818 110 A HN 0.400 nan 8.150 nan 0.000 0.445 111 A N -1.386 121.301 122.820 -0.222 0.000 1.902 111 A HA -0.186 4.135 4.320 0.002 0.000 0.217 111 A C 2.062 179.472 177.584 -0.290 0.000 1.181 111 A CA 1.563 53.463 52.037 -0.228 0.000 0.623 111 A CB -0.829 18.018 19.000 -0.256 0.000 0.818 111 A HN 0.714 nan 8.150 nan 0.000 0.443 112 H N -1.372 117.525 119.070 -0.289 0.000 2.482 112 H HA 0.221 4.778 4.556 0.002 0.000 0.286 112 H C -0.004 175.270 175.328 -0.090 0.000 1.017 112 H CA 0.649 56.562 56.048 -0.225 0.000 1.322 112 H CB 0.166 29.687 29.762 -0.401 0.000 1.426 112 H HN 0.273 nan 8.280 nan 0.000 0.546 113 L N 3.505 124.744 121.223 0.026 0.000 2.506 113 L HA 0.165 4.506 4.340 0.002 0.000 0.247 113 L C -1.460 175.466 176.870 0.095 0.000 1.141 113 L CA -1.535 53.354 54.840 0.081 0.000 0.973 113 L CB 1.523 43.658 42.059 0.126 0.000 1.319 113 L HN -0.006 nan 8.230 nan 0.000 0.455 114 P HA -0.259 nan 4.420 nan 0.000 0.213 114 P C 1.119 178.470 177.300 0.085 0.000 1.176 114 P CA 1.970 65.100 63.100 0.049 0.000 0.919 114 P CB 0.556 32.264 31.700 0.014 0.000 0.791 115 A N -0.965 121.897 122.820 0.071 0.000 2.095 115 A HA 0.016 4.337 4.320 0.002 0.000 0.212 115 A C 2.005 179.634 177.584 0.076 0.000 1.162 115 A CA 0.621 52.696 52.037 0.063 0.000 0.753 115 A CB -0.625 18.398 19.000 0.039 0.000 0.840 115 A HN 0.129 nan 8.150 nan 0.000 0.468 116 E N -1.050 119.210 120.200 0.099 0.000 2.216 116 E HA 0.023 4.374 4.350 0.002 0.000 0.192 116 E C 0.178 176.861 176.600 0.138 0.000 0.988 116 E CA 0.329 56.787 56.400 0.097 0.000 0.834 116 E CB -0.123 29.633 29.700 0.092 0.000 0.772 116 E HN 0.504 nan 8.360 nan 0.000 0.479 117 F N 2.455 122.424 119.950 0.032 0.000 2.659 117 F HA 0.095 4.623 4.527 0.002 0.000 0.360 117 F C 0.574 176.409 175.800 0.059 0.000 1.218 117 F CA -0.242 57.790 58.000 0.054 0.000 1.317 117 F CB -0.472 38.563 39.000 0.059 0.000 1.697 117 F HN -0.243 nan 8.300 nan 0.000 0.637 118 T N 3.069 117.556 114.554 -0.111 0.000 2.855 118 T HA 0.082 4.434 4.350 0.002 0.000 0.314 118 T C -1.362 173.233 174.700 -0.174 0.000 1.077 118 T CA -1.190 60.851 62.100 -0.097 0.000 1.095 118 T CB 1.248 70.079 68.868 -0.061 0.000 0.987 118 T HN 0.243 nan 8.240 nan 0.000 0.546 119 P HA 0.012 nan 4.420 nan 0.000 0.218 119 P C 1.322 178.608 177.300 -0.022 0.000 1.148 119 P CA 1.363 64.441 63.100 -0.036 0.000 0.822 119 P CB -0.150 31.547 31.700 -0.007 0.000 0.784 120 A N -0.536 122.256 122.820 -0.047 0.000 1.858 120 A HA -0.168 4.153 4.320 0.002 0.000 0.216 120 A C 2.356 179.893 177.584 -0.077 0.000 1.190 120 A CA 1.848 53.862 52.037 -0.039 0.000 0.617 120 A CB -1.703 17.276 19.000 -0.034 0.000 0.827 120 A HN 0.009 nan 8.150 nan 0.000 0.443 121 V N 0.351 120.175 119.914 -0.150 0.000 2.380 121 V HA -0.317 3.804 4.120 0.002 0.000 0.251 121 V C 2.570 178.501 176.094 -0.271 0.000 1.063 121 V CA 2.341 64.517 62.300 -0.206 0.000 1.055 121 V CB -1.017 30.634 31.823 -0.287 0.000 0.657 121 V HN 0.824 nan 8.190 nan 0.000 0.455 122 H N 0.380 119.156 119.070 -0.490 0.000 2.387 122 H HA -0.137 4.420 4.556 0.002 0.000 0.299 122 H C 2.212 177.515 175.328 -0.042 0.000 1.090 122 H CA 1.871 57.730 56.048 -0.315 0.000 1.332 122 H CB 0.116 29.748 29.762 -0.217 0.000 1.386 122 H HN 0.409 nan 8.280 nan 0.000 0.516 123 A N 0.517 123.296 122.820 -0.067 0.000 1.873 123 A HA -0.137 4.184 4.320 0.002 0.000 0.215 123 A C 2.792 180.339 177.584 -0.061 0.000 1.186 123 A CA 1.617 53.623 52.037 -0.051 0.000 0.616 123 A CB -0.797 18.220 19.000 0.028 0.000 0.823 123 A HN 0.505 nan 8.150 nan 0.000 0.442 124 S N 0.201 115.878 115.700 -0.040 0.000 2.359 124 S HA -0.185 4.286 4.470 0.002 0.000 0.223 124 S C 1.863 176.480 174.600 0.028 0.000 1.039 124 S CA 1.755 59.953 58.200 -0.005 0.000 1.042 124 S CB -0.610 62.586 63.200 -0.007 0.000 0.915 124 S HN 0.500 nan 8.310 nan 0.000 0.439 125 L N 1.119 122.355 121.223 0.022 0.000 2.046 125 L HA -0.166 4.175 4.340 0.002 0.000 0.208 125 L C 2.475 179.380 176.870 0.059 0.000 1.077 125 L CA 1.614 56.516 54.840 0.103 0.000 0.747 125 L CB -0.734 41.427 42.059 0.171 0.000 0.896 125 L HN 0.297 nan 8.230 nan 0.000 0.432 126 D N 0.261 120.597 120.400 -0.107 0.000 2.116 126 D HA -0.253 4.388 4.640 0.002 0.000 0.193 126 D C 2.081 178.370 176.300 -0.019 0.000 0.998 126 D CA 1.424 55.356 54.000 -0.113 0.000 0.836 126 D CB 0.127 40.788 40.800 -0.233 0.000 0.951 126 D HN -0.045 nan 8.370 nan 0.000 0.449 127 K N -0.221 120.184 120.400 0.008 0.000 1.977 127 K HA -0.179 4.142 4.320 0.002 0.000 0.218 127 K C 1.993 178.633 176.600 0.067 0.000 1.051 127 K CA 1.558 57.867 56.287 0.037 0.000 0.953 127 K CB -1.405 31.125 32.500 0.050 0.000 0.727 127 K HN 0.231 nan 8.250 nan 0.000 0.445 128 F N 1.163 121.087 119.950 -0.042 0.000 2.106 128 F HA -0.235 4.293 4.527 0.001 0.000 0.299 128 F C 1.574 177.347 175.800 -0.045 0.000 1.082 128 F CA 1.851 59.823 58.000 -0.047 0.000 1.244 128 F CB -0.401 38.560 39.000 -0.065 0.000 0.997 128 F HN 0.114 nan 8.300 nan 0.000 0.486 129 L N -0.483 120.622 121.223 -0.197 0.000 2.552 129 L HA 0.012 4.353 4.340 0.002 0.000 0.227 129 L C 2.165 178.925 176.870 -0.183 0.000 1.146 129 L CA 0.637 55.311 54.840 -0.277 0.000 0.858 129 L CB -0.767 41.234 42.059 -0.097 0.000 0.969 129 L HN 0.260 nan 8.230 nan 0.000 0.451 130 A N -1.449 121.293 122.820 -0.129 0.000 2.307 130 A HA 0.062 4.384 4.320 0.002 0.000 0.218 130 A C 1.380 178.901 177.584 -0.104 0.000 1.228 130 A CA 0.148 52.134 52.037 -0.086 0.000 0.857 130 A CB 0.009 18.983 19.000 -0.042 0.000 0.897 130 A HN 0.163 nan 8.150 nan 0.000 0.495 131 S N 0.097 115.692 115.700 -0.174 0.000 3.334 131 S HA 0.302 4.773 4.470 0.002 0.000 0.188 131 S C 0.507 174.991 174.600 -0.193 0.000 1.404 131 S CA 0.007 58.111 58.200 -0.160 0.000 1.040 131 S CB 0.016 63.119 63.200 -0.161 0.000 1.352 131 S HN 0.399 nan 8.310 nan 0.000 0.501 132 V N 3.073 122.896 119.914 -0.151 0.000 3.643 132 V HA 0.345 4.466 4.120 0.002 0.000 0.280 132 V C 0.476 176.490 176.094 -0.134 0.000 1.351 132 V CA 0.743 62.948 62.300 -0.159 0.000 1.073 132 V CB 0.294 32.025 31.823 -0.154 0.000 0.863 132 V HN 0.784 nan 8.190 nan 0.000 0.436 133 S N 0.071 115.712 115.700 -0.098 0.000 2.489 133 S HA 0.443 4.914 4.470 0.002 0.000 0.291 133 S C 0.131 174.695 174.600 -0.059 0.000 1.151 133 S CA -0.270 57.885 58.200 -0.075 0.000 1.082 133 S CB 1.108 64.274 63.200 -0.057 0.000 1.019 133 S HN 0.289 nan 8.310 nan 0.000 0.492 134 T N 2.659 117.183 114.554 -0.050 0.000 2.923 134 T HA 0.193 4.544 4.350 0.002 0.000 0.309 134 T C -0.103 174.583 174.700 -0.024 0.000 1.059 134 T CA 0.177 62.256 62.100 -0.035 0.000 1.133 134 T CB -0.015 68.837 68.868 -0.026 0.000 1.053 134 T HN 0.606 nan 8.240 nan 0.000 0.530 135 V N 5.013 124.917 119.914 -0.016 0.000 2.540 135 V HA 0.632 4.753 4.120 0.002 0.000 0.302 135 V C 0.023 176.115 176.094 -0.003 0.000 1.035 135 V CA -0.669 61.626 62.300 -0.008 0.000 0.873 135 V CB 1.721 33.543 31.823 -0.001 0.000 0.992 135 V HN 0.710 nan 8.190 nan 0.000 0.428 136 L N 0.000 121.222 121.223 -0.002 0.000 2.949 136 L HA 0.000 4.341 4.340 0.002 0.000 0.249 136 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 136 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502