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 1z8u_1_D 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 0.000 176.892 176.870 0.037 0.000 1.165 2 L CA 0.000 54.867 54.840 0.046 0.000 0.813 2 L CB 0.000 42.102 42.059 0.072 0.000 0.961 3 S N 2.395 118.115 115.700 0.032 0.000 2.669 3 S HA 0.717 5.189 4.470 0.004 0.000 0.270 3 S C -2.050 172.563 174.600 0.022 0.000 1.225 3 S CA -1.149 57.065 58.200 0.023 0.000 0.991 3 S CB 1.415 64.626 63.200 0.019 0.000 0.987 3 S HN 0.479 nan 8.310 nan 0.000 0.552 4 P HA -0.004 nan 4.420 nan 0.000 0.218 4 P C 1.381 178.685 177.300 0.007 0.000 1.148 4 P CA 1.704 64.811 63.100 0.011 0.000 0.822 4 P CB -0.173 31.531 31.700 0.008 0.000 0.784 5 A N -0.352 122.473 122.820 0.008 0.000 1.897 5 A HA -0.173 4.149 4.320 0.004 0.000 0.215 5 A C 2.014 179.602 177.584 0.006 0.000 1.181 5 A CA 1.659 53.699 52.037 0.005 0.000 0.620 5 A CB -1.192 17.812 19.000 0.006 0.000 0.821 5 A HN 0.075 nan 8.150 nan 0.000 0.443 6 D N 0.122 120.531 120.400 0.016 0.000 2.097 6 D HA -0.130 4.513 4.640 0.004 0.000 0.195 6 D C 1.891 178.201 176.300 0.016 0.000 0.989 6 D CA 1.395 55.409 54.000 0.023 0.000 0.827 6 D CB -0.250 40.576 40.800 0.042 0.000 0.966 6 D HN 0.487 nan 8.370 nan 0.000 0.456 7 K N 0.179 120.589 120.400 0.017 0.000 2.032 7 K HA -0.084 4.238 4.320 0.004 0.000 0.209 7 K C 2.217 178.799 176.600 -0.030 0.000 1.048 7 K CA 1.266 57.553 56.287 -0.000 0.000 0.927 7 K CB -0.233 32.273 32.500 0.011 0.000 0.712 7 K HN 0.038 nan 8.250 nan 0.000 0.441 8 T N 1.424 115.967 114.554 -0.019 0.000 2.777 8 T HA -0.069 4.284 4.350 0.004 0.000 0.266 8 T C 1.593 176.277 174.700 -0.028 0.000 1.040 8 T CA 1.081 63.166 62.100 -0.024 0.000 1.141 8 T CB -0.201 68.657 68.868 -0.016 0.000 0.868 8 T HN 0.202 nan 8.240 nan 0.000 0.444 9 N N 0.936 119.623 118.700 -0.022 0.000 2.120 9 N HA -0.065 4.678 4.740 0.004 0.000 0.188 9 N C 1.997 177.485 175.510 -0.036 0.000 1.024 9 N CA 0.754 53.790 53.050 -0.024 0.000 0.852 9 N CB -0.740 37.737 38.487 -0.015 0.000 1.003 9 N HN 0.174 nan 8.380 nan 0.000 0.424 10 V N 1.860 121.741 119.914 -0.055 0.000 2.427 10 V HA -0.161 3.962 4.120 0.004 0.000 0.248 10 V C 2.078 178.118 176.094 -0.090 0.000 1.051 10 V CA 1.545 63.786 62.300 -0.099 0.000 1.048 10 V CB -0.207 31.487 31.823 -0.214 0.000 0.666 10 V HN 0.236 nan 8.190 nan 0.000 0.456 11 K N 0.103 120.450 120.400 -0.088 0.000 2.026 11 K HA -0.134 4.189 4.320 0.004 0.000 0.208 11 K C 2.257 178.861 176.600 0.006 0.000 1.048 11 K CA 1.554 57.813 56.287 -0.046 0.000 0.929 11 K CB -0.457 32.013 32.500 -0.050 0.000 0.713 11 K HN 0.560 nan 8.250 nan 0.000 0.439 12 A N 1.527 124.341 122.820 -0.011 0.000 1.930 12 A HA -0.093 4.230 4.320 0.004 0.000 0.217 12 A C 2.367 179.950 177.584 -0.002 0.000 1.175 12 A CA 1.763 53.794 52.037 -0.010 0.000 0.627 12 A CB -0.590 18.398 19.000 -0.020 0.000 0.815 12 A HN 0.339 nan 8.150 nan 0.000 0.443 13 A N -1.151 121.672 122.820 0.004 0.000 1.845 13 A HA -0.211 4.112 4.320 0.004 0.000 0.215 13 A C 2.191 179.832 177.584 0.095 0.000 1.195 13 A CA 1.410 53.454 52.037 0.012 0.000 0.616 13 A CB -1.118 17.881 19.000 -0.002 0.000 0.832 13 A HN 0.828 nan 8.150 nan 0.000 0.443 14 W N 0.605 121.856 121.300 -0.081 0.000 2.363 14 W HA -0.151 4.508 4.660 -0.001 0.000 0.296 14 W C 2.115 178.620 176.519 -0.023 0.000 1.212 14 W CA 1.363 58.680 57.345 -0.046 0.000 1.260 14 W CB -0.281 29.125 29.460 -0.090 0.000 1.131 14 W HN 0.406 nan 8.180 nan 0.000 0.530 15 G N 0.425 109.237 108.800 0.021 0.000 2.448 15 G HA2 -0.296 3.667 3.960 0.004 0.000 0.219 15 G HA3 -0.296 3.667 3.960 0.004 0.000 0.219 15 G C 1.526 176.355 174.900 -0.119 0.000 1.127 15 G CA 0.962 46.018 45.100 -0.073 0.000 0.766 15 G HN 0.235 nan 8.290 nan 0.000 0.552 16 K N -0.211 120.136 120.400 -0.089 0.000 2.137 16 K HA 0.064 4.387 4.320 0.004 0.000 0.202 16 K C 2.234 178.771 176.600 -0.104 0.000 1.052 16 K CA 1.330 57.569 56.287 -0.080 0.000 0.961 16 K CB 0.115 32.584 32.500 -0.051 0.000 0.741 16 K HN 0.318 nan 8.250 nan 0.000 0.452 17 V N -4.776 115.054 119.914 -0.141 0.000 3.562 17 V HA 0.328 4.451 4.120 0.004 0.000 0.270 17 V C 1.636 177.502 176.094 -0.380 0.000 1.418 17 V CA 0.508 62.737 62.300 -0.119 0.000 1.033 17 V CB 0.472 32.393 31.823 0.164 0.000 0.820 17 V HN 0.146 nan 8.190 nan 0.000 0.441 18 G N 0.638 108.871 108.800 -0.945 0.000 2.534 18 G HA2 0.025 3.988 3.960 0.004 0.000 0.217 18 G HA3 0.025 3.988 3.960 0.004 0.000 0.217 18 G C 1.626 176.054 174.900 -0.787 0.000 1.128 18 G CA 1.032 45.098 45.100 -1.723 0.000 0.784 18 G HN 0.832 nan 8.290 nan 0.000 0.542 19 A N 0.748 123.303 122.820 -0.441 0.000 1.944 19 A HA -0.261 4.062 4.320 0.004 0.000 0.222 19 A C 1.886 179.493 177.584 0.039 0.000 1.237 19 A CA 1.872 53.828 52.037 -0.134 0.000 0.668 19 A CB -0.750 18.236 19.000 -0.025 0.000 0.830 19 A HN 0.620 nan 8.150 nan 0.000 0.471 20 H N -2.067 116.862 119.070 -0.234 0.000 2.592 20 H HA 0.437 4.996 4.556 0.003 0.000 0.279 20 H C 2.030 177.067 175.328 -0.484 0.000 1.089 20 H CA 0.043 55.903 56.048 -0.314 0.000 1.150 20 H CB 0.216 29.805 29.762 -0.288 0.000 1.575 20 H HN 0.592 nan 8.280 nan 0.000 0.547 21 A N 0.978 123.715 122.820 -0.139 0.000 1.917 21 A HA -0.173 4.150 4.320 0.004 0.000 0.219 21 A C 2.592 180.103 177.584 -0.120 0.000 1.182 21 A CA 1.715 53.750 52.037 -0.002 0.000 0.633 21 A CB -1.089 18.048 19.000 0.229 0.000 0.819 21 A HN 0.502 nan 8.150 nan 0.000 0.448 22 G N -0.705 108.019 108.800 -0.127 0.000 2.527 22 G HA2 -0.128 3.834 3.960 0.004 0.000 0.219 22 G HA3 -0.128 3.834 3.960 0.004 0.000 0.219 22 G C 1.137 175.892 174.900 -0.242 0.000 1.117 22 G CA 0.868 45.888 45.100 -0.132 0.000 0.759 22 G HN 0.743 nan 8.290 nan 0.000 0.556 23 E N -0.731 119.175 120.200 -0.490 0.000 2.479 23 E HA 0.072 4.424 4.350 0.004 0.000 0.193 23 E C 0.147 176.487 176.600 -0.434 0.000 1.049 23 E CA -0.044 56.041 56.400 -0.524 0.000 0.870 23 E CB 0.191 29.485 29.700 -0.677 0.000 0.944 23 E HN 0.585 nan 8.360 nan 0.000 0.492 24 Y N -0.034 120.215 120.300 -0.086 0.000 2.708 24 Y HA 0.325 4.877 4.550 0.005 0.000 0.287 24 Y C 1.774 177.638 175.900 -0.060 0.000 1.145 24 Y CA -0.671 57.373 58.100 -0.093 0.000 1.249 24 Y CB -0.051 38.331 38.460 -0.131 0.000 1.152 24 Y HN -0.010 nan 8.280 nan 0.000 0.532 25 G N 0.736 109.564 108.800 0.047 0.000 2.480 25 G HA2 -0.291 3.671 3.960 0.004 0.000 0.216 25 G HA3 -0.291 3.671 3.960 0.004 0.000 0.216 25 G C 1.903 176.799 174.900 -0.006 0.000 1.200 25 G CA 1.226 46.332 45.100 0.010 0.000 0.782 25 G HN 0.471 nan 8.290 nan 0.000 0.554 26 A N 0.557 123.375 122.820 -0.003 0.000 1.865 26 A HA -0.078 4.245 4.320 0.004 0.000 0.217 26 A C 2.184 179.765 177.584 -0.004 0.000 1.191 26 A CA 2.157 54.190 52.037 -0.006 0.000 0.623 26 A CB -0.670 18.341 19.000 0.018 0.000 0.826 26 A HN 0.488 nan 8.150 nan 0.000 0.444 27 E N -0.294 119.928 120.200 0.037 0.000 2.049 27 E HA -0.194 4.159 4.350 0.004 0.000 0.198 27 E C 2.213 178.801 176.600 -0.020 0.000 1.007 27 E CA 1.255 57.668 56.400 0.022 0.000 0.809 27 E CB -0.294 29.436 29.700 0.049 0.000 0.749 27 E HN 0.534 nan 8.360 nan 0.000 0.450 28 A N 1.369 124.184 122.820 -0.008 0.000 1.908 28 A HA -0.203 4.120 4.320 0.004 0.000 0.218 28 A C 2.261 179.789 177.584 -0.093 0.000 1.181 28 A CA 1.267 53.287 52.037 -0.028 0.000 0.627 28 A CB -0.762 18.245 19.000 0.011 0.000 0.818 28 A HN 0.412 nan 8.150 nan 0.000 0.445 29 L N -0.762 120.371 121.223 -0.150 0.000 2.017 29 L HA -0.166 4.177 4.340 0.004 0.000 0.208 29 L C 2.664 179.212 176.870 -0.538 0.000 1.073 29 L CA 1.693 56.304 54.840 -0.383 0.000 0.745 29 L CB -0.474 41.381 42.059 -0.340 0.000 0.894 29 L HN 0.424 nan 8.230 nan 0.000 0.432 30 E N 0.018 120.070 120.200 -0.247 0.000 2.077 30 E HA -0.228 4.125 4.350 0.004 0.000 0.193 30 E C 2.196 178.761 176.600 -0.059 0.000 0.989 30 E CA 1.102 57.441 56.400 -0.103 0.000 0.800 30 E CB -0.157 29.538 29.700 -0.009 0.000 0.746 30 E HN 0.503 nan 8.360 nan 0.000 0.452 31 R N 0.155 120.620 120.500 -0.059 0.000 2.081 31 R HA -0.041 4.301 4.340 0.004 0.000 0.235 31 R C 2.493 178.814 176.300 0.035 0.000 1.131 31 R CA 1.375 57.468 56.100 -0.013 0.000 0.960 31 R CB -0.352 29.944 30.300 -0.006 0.000 0.856 31 R HN 0.176 nan 8.270 nan 0.000 0.436 32 M N 0.129 119.732 119.600 0.006 0.000 2.080 32 M HA -0.202 4.280 4.480 0.004 0.000 0.260 32 M C 1.396 177.830 176.300 0.223 0.000 1.068 32 M CA 1.814 57.205 55.300 0.152 0.000 1.109 32 M CB -0.049 32.533 32.600 -0.030 0.000 1.342 32 M HN 0.028 nan 8.290 nan 0.000 0.405 33 F N 0.312 120.299 119.950 0.062 0.000 2.171 33 F HA -0.144 4.386 4.527 0.005 0.000 0.300 33 F C 2.183 177.985 175.800 0.002 0.000 1.090 33 F CA 1.081 59.091 58.000 0.017 0.000 1.293 33 F CB -1.146 37.823 39.000 -0.052 0.000 1.013 33 F HN 0.174 nan 8.300 nan 0.000 0.486 34 L N -1.152 120.167 121.223 0.160 0.000 2.044 34 L HA -0.176 4.167 4.340 0.004 0.000 0.205 34 L C 2.457 179.289 176.870 -0.064 0.000 1.075 34 L CA 1.153 56.017 54.840 0.040 0.000 0.747 34 L CB -0.469 41.595 42.059 0.008 0.000 0.903 34 L HN 0.039 nan 8.230 nan 0.000 0.435 35 S N -0.579 115.022 115.700 -0.165 0.000 2.368 35 S HA -0.044 4.429 4.470 0.004 0.000 0.224 35 S C 0.339 174.477 174.600 -0.769 0.000 1.029 35 S CA 0.974 58.844 58.200 -0.550 0.000 0.988 35 S CB -0.087 62.622 63.200 -0.818 0.000 0.838 35 S HN 0.203 nan 8.310 nan 0.000 0.462 36 F N 0.926 120.933 119.950 0.095 0.000 2.453 36 F HA 0.409 4.939 4.527 0.005 0.000 0.358 36 F C -2.224 173.648 175.800 0.120 0.000 1.129 36 F CA -2.534 55.523 58.000 0.096 0.000 1.200 36 F CB 0.901 39.961 39.000 0.100 0.000 1.431 36 F HN -0.025 nan 8.300 nan 0.000 0.503 37 P HA -0.201 nan 4.420 nan 0.000 0.216 37 P C 1.814 179.171 177.300 0.096 0.000 1.150 37 P CA 2.001 65.162 63.100 0.102 0.000 0.843 37 P CB -0.059 31.663 31.700 0.038 0.000 0.787 38 T N -4.554 110.077 114.554 0.129 0.000 2.803 38 T HA -0.162 4.190 4.350 0.004 0.000 0.269 38 T C 1.775 176.560 174.700 0.140 0.000 1.052 38 T CA 1.894 64.059 62.100 0.108 0.000 1.136 38 T CB -1.823 67.122 68.868 0.127 0.000 0.864 38 T HN 0.044 nan 8.240 nan 0.000 0.467 39 T N 1.040 115.732 114.554 0.229 0.000 2.929 39 T HA 0.002 4.355 4.350 0.004 0.000 0.271 39 T C 1.805 176.693 174.700 0.314 0.000 1.085 39 T CA 1.205 63.505 62.100 0.334 0.000 1.125 39 T CB -0.230 68.900 68.868 0.437 0.000 0.874 39 T HN 0.524 nan 8.240 nan 0.000 0.494 40 K N 0.090 120.517 120.400 0.045 0.000 2.262 40 K HA -0.025 4.297 4.320 0.004 0.000 0.200 40 K C 2.219 178.660 176.600 -0.265 0.000 1.049 40 K CA 0.790 56.826 56.287 -0.418 0.000 0.979 40 K CB 0.001 32.166 32.500 -0.558 0.000 0.773 40 K HN 0.202 nan 8.250 nan 0.000 0.474 41 T N 0.316 114.752 114.554 -0.196 0.000 2.592 41 T HA -0.218 4.135 4.350 0.004 0.000 0.267 41 T C 0.980 175.382 174.700 -0.497 0.000 1.060 41 T CA 1.836 63.692 62.100 -0.406 0.000 1.167 41 T CB -0.335 68.219 68.868 -0.524 0.000 0.863 41 T HN 0.345 nan 8.240 nan 0.000 0.431 42 Y N -0.970 119.348 120.300 0.031 0.000 2.612 42 Y HA 0.432 4.985 4.550 0.004 0.000 0.250 42 Y C 0.286 176.194 175.900 0.013 0.000 1.175 42 Y CA -1.480 56.625 58.100 0.007 0.000 1.205 42 Y CB -0.097 38.354 38.460 -0.015 0.000 1.201 42 Y HN 0.068 nan 8.280 nan 0.000 0.532 43 F N 5.862 125.823 119.950 0.018 0.000 2.473 43 F HA -0.061 4.468 4.527 0.004 0.000 0.405 43 F C -1.186 174.548 175.800 -0.109 0.000 0.988 43 F CA -1.322 56.681 58.000 0.004 0.000 1.096 43 F CB 0.841 39.886 39.000 0.075 0.000 0.944 43 F HN 0.067 nan 8.300 nan 0.000 0.530 44 P HA 0.001 nan 4.420 nan 0.000 0.259 44 P C -0.152 176.820 177.300 -0.546 0.000 1.233 44 P CA 0.471 63.271 63.100 -0.500 0.000 0.827 44 P CB 0.281 31.647 31.700 -0.557 0.000 1.154 45 H N -0.278 118.464 119.070 -0.547 0.000 2.544 45 H HA 0.138 4.697 4.556 0.005 0.000 0.365 45 H C 0.758 176.023 175.328 -0.104 0.000 1.268 45 H CA -0.242 55.463 56.048 -0.571 0.000 1.400 45 H CB 0.002 28.973 29.762 -1.318 0.000 1.538 45 H HN -0.135 nan 8.280 nan 0.000 0.597 46 F N -1.245 118.871 119.950 0.278 0.000 3.048 46 F HA -0.262 4.268 4.527 0.004 0.000 0.287 46 F C 0.860 176.785 175.800 0.207 0.000 0.796 46 F CA 1.046 59.187 58.000 0.235 0.000 1.111 46 F CB -2.607 36.558 39.000 0.275 0.000 1.320 46 F HN 0.684 nan 8.300 nan 0.000 0.430 47 D N 0.239 120.826 120.400 0.312 0.000 2.704 47 D HA -0.237 4.405 4.640 0.004 0.000 0.232 47 D C 0.981 177.432 176.300 0.252 0.000 1.183 47 D CA 1.061 55.213 54.000 0.253 0.000 0.647 47 D CB -0.883 40.074 40.800 0.262 0.000 1.013 47 D HN 0.540 nan 8.370 nan 0.000 0.415 48 L N 0.031 121.409 121.223 0.259 0.000 2.079 48 L HA -0.234 4.109 4.340 0.004 0.000 0.210 48 L C 2.649 179.584 176.870 0.108 0.000 1.081 48 L CA 1.630 56.600 54.840 0.216 0.000 0.752 48 L CB -0.714 41.495 42.059 0.249 0.000 0.896 48 L HN 0.380 nan 8.230 nan 0.000 0.433 49 S N -1.750 113.961 115.700 0.018 0.000 2.469 49 S HA -0.196 4.277 4.470 0.004 0.000 0.238 49 S C 1.579 176.088 174.600 -0.152 0.000 0.998 49 S CA 0.903 59.041 58.200 -0.104 0.000 0.957 49 S CB -0.458 62.613 63.200 -0.216 0.000 0.764 49 S HN 0.486 nan 8.310 nan 0.000 0.514 50 H N 1.335 120.451 119.070 0.077 0.000 2.549 50 H HA 0.467 5.025 4.556 0.004 0.000 0.279 50 H C 1.431 176.800 175.328 0.069 0.000 1.018 50 H CA 0.480 56.567 56.048 0.066 0.000 1.175 50 H CB 0.326 30.127 29.762 0.066 0.000 1.485 50 H HN 0.629 nan 8.280 nan 0.000 0.543 51 G N 0.352 109.252 108.800 0.167 0.000 2.342 51 G HA2 -0.218 3.745 3.960 0.004 0.000 0.220 51 G HA3 -0.218 3.745 3.960 0.004 0.000 0.220 51 G C 0.314 175.291 174.900 0.128 0.000 1.243 51 G CA -0.029 45.149 45.100 0.130 0.000 1.083 51 G HN 0.251 nan 8.290 nan 0.000 0.500 52 S N -0.513 115.243 115.700 0.094 0.000 2.593 52 S HA 0.616 5.089 4.470 0.004 0.000 0.236 52 S C 1.992 176.618 174.600 0.044 0.000 0.991 52 S CA 1.056 59.297 58.200 0.069 0.000 0.963 52 S CB 0.851 64.079 63.200 0.047 0.000 0.865 52 S HN 2.059 nan 8.310 nan 0.000 0.488 53 A N 2.479 125.335 122.820 0.060 0.000 1.865 53 A HA -0.155 4.168 4.320 0.004 0.000 0.217 53 A C 2.297 179.899 177.584 0.031 0.000 1.191 53 A CA 1.715 53.776 52.037 0.042 0.000 0.623 53 A CB -0.816 18.215 19.000 0.052 0.000 0.826 53 A HN 0.585 nan 8.150 nan 0.000 0.444 54 Q N -1.039 118.801 119.800 0.067 0.000 2.046 54 Q HA -0.094 4.248 4.340 0.004 0.000 0.200 54 Q C 2.175 178.082 176.000 -0.155 0.000 0.975 54 Q CA 1.523 57.365 55.803 0.065 0.000 0.836 54 Q CB -0.386 28.491 28.738 0.231 0.000 0.896 54 Q HN 0.530 nan 8.270 nan 0.000 0.428 55 V N 0.869 120.633 119.914 -0.250 0.000 2.626 55 V HA -0.265 3.858 4.120 0.004 0.000 0.252 55 V C 2.119 178.048 176.094 -0.277 0.000 1.067 55 V CA 1.976 63.922 62.300 -0.590 0.000 1.081 55 V CB -0.236 31.420 31.823 -0.278 0.000 0.686 55 V HN 0.264 nan 8.190 nan 0.000 0.468 56 K N -0.092 120.233 120.400 -0.124 0.000 2.031 56 K HA 0.008 4.331 4.320 0.004 0.000 0.205 56 K C 2.131 178.691 176.600 -0.066 0.000 1.049 56 K CA 1.536 57.780 56.287 -0.071 0.000 0.939 56 K CB -0.778 31.700 32.500 -0.036 0.000 0.717 56 K HN 0.510 nan 8.250 nan 0.000 0.438 57 G N 0.398 109.169 108.800 -0.048 0.000 2.422 57 G HA2 -0.306 3.657 3.960 0.004 0.000 0.218 57 G HA3 -0.306 3.657 3.960 0.004 0.000 0.218 57 G C 1.507 176.396 174.900 -0.019 0.000 1.146 57 G CA 1.079 46.166 45.100 -0.023 0.000 0.769 57 G HN 0.466 nan 8.290 nan 0.000 0.547 58 H N 1.328 120.304 119.070 -0.157 0.000 2.423 58 H HA -0.053 4.506 4.556 0.006 0.000 0.297 58 H C 2.673 177.940 175.328 -0.102 0.000 1.075 58 H CA 1.530 57.495 56.048 -0.139 0.000 1.342 58 H CB -0.494 29.061 29.762 -0.344 0.000 1.395 58 H HN 0.292 nan 8.280 nan 0.000 0.530 59 G N 0.759 109.516 108.800 -0.071 0.000 2.448 59 G HA2 -0.261 3.702 3.960 0.004 0.000 0.219 59 G HA3 -0.261 3.702 3.960 0.004 0.000 0.219 59 G C 1.875 176.717 174.900 -0.097 0.000 1.127 59 G CA 0.638 45.696 45.100 -0.070 0.000 0.766 59 G HN 0.384 nan 8.290 nan 0.000 0.552 60 K N 0.426 120.768 120.400 -0.097 0.000 2.103 60 K HA 0.012 4.335 4.320 0.004 0.000 0.204 60 K C 2.435 178.991 176.600 -0.074 0.000 1.052 60 K CA 0.884 57.126 56.287 -0.075 0.000 0.945 60 K CB -0.113 32.349 32.500 -0.064 0.000 0.722 60 K HN 0.192 nan 8.250 nan 0.000 0.443 61 K N 0.293 120.618 120.400 -0.124 0.000 2.026 61 K HA -0.115 4.208 4.320 0.004 0.000 0.208 61 K C 2.023 178.542 176.600 -0.134 0.000 1.048 61 K CA 1.447 57.660 56.287 -0.123 0.000 0.929 61 K CB -0.158 32.243 32.500 -0.164 0.000 0.713 61 K HN -0.045 nan 8.250 nan 0.000 0.439 62 V N 1.646 121.421 119.914 -0.233 0.000 2.252 62 V HA -0.330 3.793 4.120 0.004 0.000 0.249 62 V C 2.422 178.493 176.094 -0.038 0.000 1.056 62 V CA 2.228 64.430 62.300 -0.162 0.000 1.022 62 V CB -0.815 30.914 31.823 -0.158 0.000 0.641 62 V HN 0.420 nan 8.190 nan 0.000 0.445 63 A N -0.265 122.581 122.820 0.042 0.000 1.883 63 A HA -0.273 4.050 4.320 0.004 0.000 0.217 63 A C 2.010 179.711 177.584 0.195 0.000 1.186 63 A CA 2.128 54.295 52.037 0.217 0.000 0.624 63 A CB -0.728 18.391 19.000 0.198 0.000 0.822 63 A HN 0.568 nan 8.150 nan 0.000 0.444 64 D N -0.021 120.434 120.400 0.093 0.000 2.144 64 D HA -0.054 4.589 4.640 0.004 0.000 0.199 64 D C 2.202 178.536 176.300 0.056 0.000 0.984 64 D CA 1.474 55.524 54.000 0.083 0.000 0.834 64 D CB -0.400 40.424 40.800 0.040 0.000 0.955 64 D HN 0.440 nan 8.370 nan 0.000 0.465 65 A N 0.581 123.411 122.820 0.016 0.000 1.898 65 A HA -0.092 4.230 4.320 0.004 0.000 0.216 65 A C 2.398 179.965 177.584 -0.028 0.000 1.181 65 A CA 0.773 52.813 52.037 0.005 0.000 0.620 65 A CB -0.684 18.318 19.000 0.005 0.000 0.819 65 A HN 0.186 nan 8.150 nan 0.000 0.442 66 L N -0.864 120.288 121.223 -0.118 0.000 2.046 66 L HA -0.158 4.184 4.340 0.004 0.000 0.208 66 L C 2.827 179.429 176.870 -0.447 0.000 1.077 66 L CA 1.744 56.372 54.840 -0.353 0.000 0.747 66 L CB -0.989 40.601 42.059 -0.782 0.000 0.896 66 L HN 0.331 nan 8.230 nan 0.000 0.432 67 T N -0.530 113.924 114.554 -0.166 0.000 2.622 67 T HA -0.249 4.104 4.350 0.004 0.000 0.266 67 T C 1.774 176.509 174.700 0.058 0.000 1.047 67 T CA 1.884 64.056 62.100 0.120 0.000 1.159 67 T CB -0.443 68.659 68.868 0.390 0.000 0.863 67 T HN 0.392 nan 8.240 nan 0.000 0.422 68 N N 1.068 119.814 118.700 0.077 0.000 2.104 68 N HA -0.153 4.589 4.740 0.004 0.000 0.190 68 N C 2.090 177.682 175.510 0.137 0.000 1.024 68 N CA 1.534 54.655 53.050 0.118 0.000 0.853 68 N CB -0.202 38.329 38.487 0.072 0.000 1.008 68 N HN 0.391 nan 8.380 nan 0.000 0.424 69 A N 0.665 123.538 122.820 0.088 0.000 1.930 69 A HA -0.020 4.303 4.320 0.004 0.000 0.217 69 A C 2.444 180.111 177.584 0.138 0.000 1.175 69 A CA 1.041 53.188 52.037 0.183 0.000 0.627 69 A CB -0.539 18.619 19.000 0.264 0.000 0.815 69 A HN 0.220 nan 8.150 nan 0.000 0.443 70 V N -0.351 119.472 119.914 -0.153 0.000 2.453 70 V HA -0.161 3.962 4.120 0.004 0.000 0.247 70 V C 2.935 178.931 176.094 -0.163 0.000 1.048 70 V CA 1.672 63.714 62.300 -0.430 0.000 1.049 70 V CB -0.944 30.549 31.823 -0.550 0.000 0.672 70 V HN 0.582 nan 8.190 nan 0.000 0.457 71 A N -1.675 121.125 122.820 -0.033 0.000 2.066 71 A HA -0.139 4.184 4.320 0.004 0.000 0.218 71 A C 1.736 179.222 177.584 -0.164 0.000 1.157 71 A CA 1.085 53.091 52.037 -0.053 0.000 0.670 71 A CB -0.444 18.565 19.000 0.015 0.000 0.804 71 A HN 0.679 nan 8.150 nan 0.000 0.453 72 H N -1.296 117.776 119.070 0.005 0.000 2.475 72 H HA 0.178 4.737 4.556 0.005 0.000 0.276 72 H C 1.458 176.817 175.328 0.050 0.000 1.126 72 H CA 0.311 56.375 56.048 0.027 0.000 1.023 72 H CB 0.561 30.343 29.762 0.034 0.000 1.669 72 H HN 0.261 nan 8.280 nan 0.000 0.573 73 V N 0.329 120.307 119.914 0.107 0.000 2.469 73 V HA -0.217 3.906 4.120 0.004 0.000 0.251 73 V C 1.777 177.938 176.094 0.111 0.000 1.064 73 V CA 2.013 64.403 62.300 0.150 0.000 1.066 73 V CB 0.050 31.922 31.823 0.081 0.000 0.667 73 V HN 0.440 nan 8.190 nan 0.000 0.461 74 D N -0.134 120.304 120.400 0.062 0.000 2.120 74 D HA -0.116 4.527 4.640 0.004 0.000 0.202 74 D C 1.708 178.044 176.300 0.061 0.000 0.972 74 D CA 1.684 55.713 54.000 0.047 0.000 0.837 74 D CB -0.057 40.752 40.800 0.015 0.000 0.989 74 D HN 0.761 nan 8.370 nan 0.000 0.469 75 D N -0.534 119.918 120.400 0.085 0.000 2.327 75 D HA -0.058 4.585 4.640 0.004 0.000 0.205 75 D C 0.963 177.325 176.300 0.104 0.000 0.989 75 D CA 0.230 54.289 54.000 0.098 0.000 0.873 75 D CB 0.082 40.959 40.800 0.128 0.000 0.955 75 D HN 0.196 nan 8.370 nan 0.000 0.515 76 M N 1.456 121.135 119.600 0.132 0.000 2.854 76 M HA 0.232 4.714 4.480 0.004 0.000 0.203 76 M C -2.140 174.215 176.300 0.092 0.000 1.069 76 M CA -1.496 53.860 55.300 0.093 0.000 0.803 76 M CB 2.285 34.931 32.600 0.076 0.000 1.380 76 M HN -0.227 nan 8.290 nan 0.000 0.494 77 P HA -0.042 nan 4.420 nan 0.000 0.234 77 P C 0.086 177.393 177.300 0.011 0.000 1.167 77 P CA 1.065 64.201 63.100 0.059 0.000 0.763 77 P CB 0.194 31.921 31.700 0.045 0.000 0.835 78 N N -0.414 118.290 118.700 0.007 0.000 2.214 78 N HA 0.150 4.893 4.740 0.004 0.000 0.214 78 N C 1.508 177.004 175.510 -0.023 0.000 1.132 78 N CA 0.145 53.183 53.050 -0.020 0.000 0.856 78 N CB 0.267 38.746 38.487 -0.014 0.000 1.020 78 N HN 0.059 nan 8.380 nan 0.000 0.509 79 A N 1.226 124.044 122.820 -0.003 0.000 1.865 79 A HA -0.095 4.228 4.320 0.004 0.000 0.217 79 A C 2.201 179.774 177.584 -0.018 0.000 1.191 79 A CA 0.979 53.020 52.037 0.006 0.000 0.623 79 A CB -0.547 18.487 19.000 0.055 0.000 0.826 79 A HN 0.215 nan 8.150 nan 0.000 0.444 80 L N -0.344 120.836 121.223 -0.072 0.000 2.027 80 L HA -0.152 4.191 4.340 0.004 0.000 0.206 80 L C 3.071 179.878 176.870 -0.105 0.000 1.074 80 L CA 1.712 56.497 54.840 -0.092 0.000 0.745 80 L CB -0.585 41.325 42.059 -0.248 0.000 0.898 80 L HN 0.635 nan 8.230 nan 0.000 0.433 81 S N 0.254 115.879 115.700 -0.125 0.000 2.370 81 S HA -0.209 4.264 4.470 0.004 0.000 0.226 81 S C 2.114 176.641 174.600 -0.120 0.000 1.033 81 S CA 1.297 59.418 58.200 -0.132 0.000 1.011 81 S CB -0.148 62.993 63.200 -0.098 0.000 0.852 81 S HN 0.389 nan 8.310 nan 0.000 0.457 82 A N 1.135 123.912 122.820 -0.072 0.000 1.930 82 A HA 0.124 4.447 4.320 0.004 0.000 0.217 82 A C 2.220 179.780 177.584 -0.040 0.000 1.175 82 A CA 1.509 53.521 52.037 -0.043 0.000 0.627 82 A CB -0.809 18.180 19.000 -0.017 0.000 0.815 82 A HN 0.613 nan 8.150 nan 0.000 0.443 83 L N -0.549 120.654 121.223 -0.033 0.000 2.109 83 L HA -0.003 4.339 4.340 0.004 0.000 0.207 83 L C 2.510 179.313 176.870 -0.111 0.000 1.086 83 L CA 2.330 57.191 54.840 0.037 0.000 0.760 83 L CB -0.616 41.511 42.059 0.113 0.000 0.910 83 L HN 0.313 nan 8.230 nan 0.000 0.437 84 S N -0.831 114.611 115.700 -0.431 0.000 2.383 84 S HA -0.173 4.300 4.470 0.004 0.000 0.227 84 S C 1.665 175.931 174.600 -0.557 0.000 1.026 84 S CA 1.463 59.064 58.200 -0.999 0.000 0.981 84 S CB -0.373 62.320 63.200 -0.845 0.000 0.818 84 S HN 0.571 nan 8.310 nan 0.000 0.472 85 D N 1.032 121.247 120.400 -0.309 0.000 2.144 85 D HA -0.035 4.607 4.640 0.004 0.000 0.200 85 D C 1.865 178.061 176.300 -0.173 0.000 0.978 85 D CA 0.685 54.537 54.000 -0.247 0.000 0.833 85 D CB -0.494 40.291 40.800 -0.026 0.000 0.961 85 D HN 0.374 nan 8.370 nan 0.000 0.470 86 L N 0.316 121.506 121.223 -0.054 0.000 2.046 86 L HA -0.180 4.163 4.340 0.004 0.000 0.208 86 L C 1.947 178.796 176.870 -0.035 0.000 1.077 86 L CA 1.902 56.743 54.840 0.002 0.000 0.747 86 L CB -0.446 41.643 42.059 0.051 0.000 0.896 86 L HN 0.011 nan 8.230 nan 0.000 0.432 87 H N -0.495 118.468 119.070 -0.178 0.000 2.276 87 H HA 0.012 4.570 4.556 0.004 0.000 0.301 87 H C 2.208 177.419 175.328 -0.195 0.000 1.073 87 H CA 1.753 57.713 56.048 -0.146 0.000 1.311 87 H CB -0.633 29.052 29.762 -0.128 0.000 1.379 87 H HN 0.478 nan 8.280 nan 0.000 0.494 88 A N 0.134 122.828 122.820 -0.210 0.000 1.902 88 A HA -0.215 4.107 4.320 0.004 0.000 0.217 88 A C 1.744 179.180 177.584 -0.246 0.000 1.181 88 A CA 2.077 53.935 52.037 -0.299 0.000 0.623 88 A CB -0.669 18.025 19.000 -0.509 0.000 0.818 88 A HN 0.639 nan 8.150 nan 0.000 0.443 89 H N -2.410 116.638 119.070 -0.036 0.000 2.486 89 H HA 0.172 4.731 4.556 0.004 0.000 0.287 89 H C 1.813 177.122 175.328 -0.032 0.000 1.010 89 H CA 1.045 57.073 56.048 -0.033 0.000 1.324 89 H CB 0.295 30.035 29.762 -0.036 0.000 1.446 89 H HN 0.282 nan 8.280 nan 0.000 0.537 90 K N 0.274 120.705 120.400 0.051 0.000 2.329 90 K HA 0.220 4.543 4.320 0.004 0.000 0.198 90 K C 1.240 177.824 176.600 -0.026 0.000 1.085 90 K CA 0.265 56.560 56.287 0.013 0.000 0.961 90 K CB 0.581 33.083 32.500 0.003 0.000 0.971 90 K HN 0.123 nan 8.250 nan 0.000 0.502 91 L N 0.478 121.659 121.223 -0.070 0.000 2.592 91 L HA 0.236 4.578 4.340 0.004 0.000 0.227 91 L C -0.127 176.715 176.870 -0.047 0.000 1.127 91 L CA 0.003 54.782 54.840 -0.102 0.000 0.884 91 L CB -0.141 41.766 42.059 -0.253 0.000 1.065 91 L HN 0.168 nan 8.230 nan 0.000 0.457 92 R N -0.625 119.864 120.500 -0.018 0.000 3.758 92 R HA -0.149 4.194 4.340 0.004 0.000 0.299 92 R C -0.250 176.075 176.300 0.041 0.000 1.182 92 R CA 0.170 56.277 56.100 0.011 0.000 0.809 92 R CB -2.092 28.215 30.300 0.012 0.000 1.249 92 R HN 0.124 nan 8.270 nan 0.000 0.497 93 V N 1.437 121.352 119.914 0.002 0.000 2.461 93 V HA 0.057 4.180 4.120 0.004 0.000 0.275 93 V C 0.783 176.904 176.094 0.046 0.000 1.047 93 V CA -0.477 61.830 62.300 0.013 0.000 0.955 93 V CB 1.504 33.327 31.823 -0.001 0.000 0.988 93 V HN 0.069 nan 8.190 nan 0.000 0.471 94 D N 6.902 127.349 120.400 0.079 0.000 2.434 94 D HA 0.085 4.728 4.640 0.004 0.000 0.252 94 D C -1.506 174.841 176.300 0.079 0.000 1.185 94 D CA -1.567 52.476 54.000 0.072 0.000 0.886 94 D CB 1.867 42.729 40.800 0.103 0.000 1.148 94 D HN 0.227 nan 8.370 nan 0.000 0.483 95 P HA -0.178 nan 4.420 nan 0.000 0.216 95 P C 1.568 178.914 177.300 0.077 0.000 1.150 95 P CA 0.635 63.748 63.100 0.022 0.000 0.843 95 P CB 0.308 31.986 31.700 -0.036 0.000 0.787 96 V N -0.054 119.894 119.914 0.056 0.000 2.392 96 V HA -0.268 3.855 4.120 0.004 0.000 0.249 96 V C 2.029 178.155 176.094 0.053 0.000 1.059 96 V CA 2.087 64.407 62.300 0.034 0.000 1.051 96 V CB -1.193 30.648 31.823 0.029 0.000 0.658 96 V HN 0.167 nan 8.190 nan 0.000 0.455 97 N N -0.407 118.369 118.700 0.126 0.000 2.216 97 N HA -0.109 4.633 4.740 0.004 0.000 0.183 97 N C 1.628 177.229 175.510 0.152 0.000 1.017 97 N CA 1.271 54.423 53.050 0.169 0.000 0.861 97 N CB -0.515 38.134 38.487 0.269 0.000 0.986 97 N HN 0.516 nan 8.380 nan 0.000 0.428 98 F N 2.455 122.412 119.950 0.012 0.000 2.102 98 F HA -0.142 4.386 4.527 0.003 0.000 0.298 98 F C 2.325 178.099 175.800 -0.044 0.000 1.105 98 F CA 1.460 59.437 58.000 -0.038 0.000 1.239 98 F CB -0.002 38.929 39.000 -0.116 0.000 0.991 98 F HN -0.094 nan 8.300 nan 0.000 0.474 99 K N 0.742 121.249 120.400 0.179 0.000 2.025 99 K HA -0.156 4.166 4.320 0.004 0.000 0.207 99 K C 2.107 178.691 176.600 -0.027 0.000 1.049 99 K CA 1.815 58.141 56.287 0.064 0.000 0.933 99 K CB -0.636 31.887 32.500 0.037 0.000 0.714 99 K HN 0.399 nan 8.250 nan 0.000 0.438 100 L N 1.058 122.238 121.223 -0.071 0.000 2.141 100 L HA -0.162 4.181 4.340 0.004 0.000 0.209 100 L C 2.584 179.459 176.870 0.009 0.000 1.094 100 L CA 0.296 55.058 54.840 -0.130 0.000 0.763 100 L CB -0.368 41.495 42.059 -0.327 0.000 0.908 100 L HN 0.173 nan 8.230 nan 0.000 0.437 101 L N -0.686 120.533 121.223 -0.007 0.000 2.141 101 L HA -0.147 4.196 4.340 0.004 0.000 0.209 101 L C 2.532 179.391 176.870 -0.018 0.000 1.094 101 L CA 1.583 56.421 54.840 -0.003 0.000 0.763 101 L CB -0.329 41.721 42.059 -0.014 0.000 0.908 101 L HN 0.080 nan 8.230 nan 0.000 0.437 102 S N -1.487 114.174 115.700 -0.064 0.000 2.368 102 S HA -0.245 4.228 4.470 0.004 0.000 0.224 102 S C 1.905 176.542 174.600 0.062 0.000 1.029 102 S CA 1.317 59.491 58.200 -0.043 0.000 0.988 102 S CB -0.600 62.549 63.200 -0.084 0.000 0.838 102 S HN 0.750 nan 8.310 nan 0.000 0.462 103 H N 0.748 119.825 119.070 0.012 0.000 2.319 103 H HA -0.087 4.472 4.556 0.004 0.000 0.299 103 H C 1.951 177.341 175.328 0.103 0.000 1.092 103 H CA 1.931 58.027 56.048 0.079 0.000 1.302 103 H CB -0.667 29.140 29.762 0.076 0.000 1.373 103 H HN 0.370 nan 8.280 nan 0.000 0.497 104 C N 0.677 120.023 119.300 0.077 0.000 2.456 104 C HA 0.018 4.481 4.460 0.004 0.000 0.279 104 C C 2.868 177.828 174.990 -0.050 0.000 1.427 104 C CA 0.444 59.463 59.018 0.001 0.000 1.778 104 C CB -1.145 26.657 27.740 0.102 0.000 1.842 104 C HN 0.645 nan 8.230 nan 0.000 0.531 105 L N 0.404 121.619 121.223 -0.013 0.000 2.044 105 L HA -0.049 4.294 4.340 0.004 0.000 0.205 105 L C 2.374 179.221 176.870 -0.038 0.000 1.075 105 L CA 1.694 56.542 54.840 0.012 0.000 0.747 105 L CB -0.484 41.616 42.059 0.068 0.000 0.903 105 L HN 0.349 nan 8.230 nan 0.000 0.435 106 L N -0.829 120.382 121.223 -0.019 0.000 2.046 106 L HA -0.219 4.123 4.340 0.004 0.000 0.208 106 L C 2.543 179.215 176.870 -0.330 0.000 1.077 106 L CA 0.845 55.653 54.840 -0.053 0.000 0.747 106 L CB -0.675 41.502 42.059 0.198 0.000 0.896 106 L HN 0.114 nan 8.230 nan 0.000 0.432 107 V N -0.501 119.257 119.914 -0.260 0.000 2.490 107 V HA -0.257 3.865 4.120 0.004 0.000 0.250 107 V C 2.510 178.436 176.094 -0.280 0.000 1.061 107 V CA 2.191 64.325 62.300 -0.277 0.000 1.064 107 V CB -0.604 31.056 31.823 -0.271 0.000 0.670 107 V HN 0.489 nan 8.190 nan 0.000 0.461 108 T N 0.103 114.505 114.554 -0.253 0.000 2.770 108 T HA -0.028 4.325 4.350 0.004 0.000 0.263 108 T C 1.891 176.395 174.700 -0.328 0.000 1.039 108 T CA 1.204 63.158 62.100 -0.244 0.000 1.142 108 T CB -0.205 68.525 68.868 -0.231 0.000 0.868 108 T HN 0.285 nan 8.240 nan 0.000 0.435 109 L N 0.938 121.913 121.223 -0.414 0.000 2.042 109 L HA -0.129 4.214 4.340 0.004 0.000 0.210 109 L C 3.040 179.588 176.870 -0.537 0.000 1.076 109 L CA 1.291 55.874 54.840 -0.429 0.000 0.749 109 L CB -0.683 41.145 42.059 -0.385 0.000 0.893 109 L HN 0.243 nan 8.230 nan 0.000 0.432 110 A N 0.015 122.305 122.820 -0.884 0.000 1.908 110 A HA -0.215 4.108 4.320 0.004 0.000 0.218 110 A C 2.528 179.977 177.584 -0.224 0.000 1.181 110 A CA 1.881 53.598 52.037 -0.534 0.000 0.627 110 A CB -0.759 17.995 19.000 -0.409 0.000 0.818 110 A HN 0.420 nan 8.150 nan 0.000 0.445 111 A N -1.447 121.230 122.820 -0.239 0.000 1.933 111 A HA -0.183 4.140 4.320 0.004 0.000 0.218 111 A C 2.010 179.438 177.584 -0.260 0.000 1.175 111 A CA 1.514 53.417 52.037 -0.223 0.000 0.628 111 A CB -0.832 18.018 19.000 -0.250 0.000 0.814 111 A HN 0.716 nan 8.150 nan 0.000 0.444 112 H N -1.610 117.311 119.070 -0.248 0.000 2.544 112 H HA 0.245 4.803 4.556 0.005 0.000 0.269 112 H C -0.049 175.213 175.328 -0.111 0.000 0.970 112 H CA 0.686 56.621 56.048 -0.188 0.000 1.219 112 H CB 0.268 29.870 29.762 -0.267 0.000 1.421 112 H HN 0.308 nan 8.280 nan 0.000 0.555 113 L N 2.422 123.648 121.223 0.005 0.000 2.678 113 L HA 0.181 4.524 4.340 0.004 0.000 0.250 113 L C -1.674 175.232 176.870 0.061 0.000 1.455 113 L CA -1.200 53.660 54.840 0.034 0.000 0.823 113 L CB 1.607 43.709 42.059 0.073 0.000 1.107 113 L HN -0.053 nan 8.230 nan 0.000 0.514 114 P HA -0.182 nan 4.420 nan 0.000 0.219 114 P C 1.151 178.477 177.300 0.044 0.000 1.146 114 P CA 1.207 64.324 63.100 0.029 0.000 0.808 114 P CB 0.518 32.211 31.700 -0.013 0.000 0.779 115 A N -0.135 122.704 122.820 0.032 0.000 2.195 115 A HA 0.013 4.335 4.320 0.004 0.000 0.210 115 A C 1.864 179.466 177.584 0.030 0.000 1.165 115 A CA 0.367 52.418 52.037 0.023 0.000 0.806 115 A CB -0.310 18.694 19.000 0.007 0.000 0.847 115 A HN 0.256 nan 8.150 nan 0.000 0.482 116 E N -2.034 118.200 120.200 0.055 0.000 2.421 116 E HA 0.148 4.501 4.350 0.004 0.000 0.209 116 E C -0.372 176.281 176.600 0.088 0.000 0.871 116 E CA -0.363 56.068 56.400 0.051 0.000 1.064 116 E CB -0.003 29.719 29.700 0.036 0.000 1.075 116 E HN 0.416 nan 8.360 nan 0.000 0.513 117 F N 4.647 124.597 119.950 -0.000 0.000 2.567 117 F HA 0.119 4.648 4.527 0.004 0.000 0.352 117 F C 0.541 176.359 175.800 0.030 0.000 1.229 117 F CA -0.431 57.585 58.000 0.026 0.000 1.228 117 F CB 0.107 39.126 39.000 0.031 0.000 1.568 117 F HN -0.152 nan 8.300 nan 0.000 0.634 118 T N 1.869 116.375 114.554 -0.078 0.000 2.816 118 T HA 0.282 4.635 4.350 0.004 0.000 0.282 118 T C -1.720 172.932 174.700 -0.080 0.000 0.993 118 T CA -1.658 60.414 62.100 -0.047 0.000 0.994 118 T CB 1.371 70.209 68.868 -0.050 0.000 1.025 118 T HN 0.186 nan 8.240 nan 0.000 0.529 119 P HA 0.031 nan 4.420 nan 0.000 0.218 119 P C 1.555 178.860 177.300 0.008 0.000 1.149 119 P CA 1.217 64.322 63.100 0.009 0.000 0.817 119 P CB -0.263 31.445 31.700 0.012 0.000 0.785 120 A N -0.649 122.153 122.820 -0.030 0.000 1.898 120 A HA -0.134 4.189 4.320 0.004 0.000 0.216 120 A C 2.298 179.836 177.584 -0.077 0.000 1.181 120 A CA 1.579 53.597 52.037 -0.033 0.000 0.620 120 A CB -1.627 17.353 19.000 -0.033 0.000 0.819 120 A HN 0.011 nan 8.150 nan 0.000 0.442 121 V N -0.018 119.797 119.914 -0.165 0.000 2.295 121 V HA -0.288 3.835 4.120 0.004 0.000 0.246 121 V C 2.567 178.456 176.094 -0.342 0.000 1.049 121 V CA 2.227 64.360 62.300 -0.279 0.000 1.024 121 V CB -0.994 30.555 31.823 -0.456 0.000 0.648 121 V HN 0.807 nan 8.190 nan 0.000 0.447 122 H N 0.674 119.446 119.070 -0.497 0.000 2.321 122 H HA -0.149 4.411 4.556 0.005 0.000 0.300 122 H C 2.250 177.563 175.328 -0.025 0.000 1.087 122 H CA 2.058 57.951 56.048 -0.259 0.000 1.319 122 H CB 0.009 29.755 29.762 -0.027 0.000 1.379 122 H HN 0.381 nan 8.280 nan 0.000 0.501 123 A N 0.366 123.222 122.820 0.060 0.000 1.902 123 A HA -0.141 4.182 4.320 0.004 0.000 0.217 123 A C 2.803 180.377 177.584 -0.016 0.000 1.181 123 A CA 1.684 53.750 52.037 0.048 0.000 0.623 123 A CB -0.729 18.323 19.000 0.086 0.000 0.818 123 A HN 0.505 nan 8.150 nan 0.000 0.443 124 S N 0.043 115.726 115.700 -0.028 0.000 2.353 124 S HA -0.133 4.340 4.470 0.004 0.000 0.222 124 S C 1.850 176.457 174.600 0.011 0.000 1.035 124 S CA 1.617 59.810 58.200 -0.012 0.000 1.025 124 S CB -0.522 62.660 63.200 -0.031 0.000 0.902 124 S HN 0.518 nan 8.310 nan 0.000 0.440 125 L N 1.146 122.360 121.223 -0.015 0.000 2.046 125 L HA -0.163 4.180 4.340 0.004 0.000 0.208 125 L C 2.425 179.333 176.870 0.063 0.000 1.077 125 L CA 1.596 56.468 54.840 0.053 0.000 0.747 125 L CB -0.707 41.407 42.059 0.091 0.000 0.896 125 L HN 0.326 nan 8.230 nan 0.000 0.432 126 D N 0.384 120.745 120.400 -0.065 0.000 2.123 126 D HA -0.268 4.375 4.640 0.004 0.000 0.196 126 D C 2.214 178.525 176.300 0.019 0.000 0.992 126 D CA 1.452 55.415 54.000 -0.063 0.000 0.833 126 D CB 0.084 40.793 40.800 -0.152 0.000 0.954 126 D HN 0.068 nan 8.370 nan 0.000 0.455 127 K N -1.314 119.111 120.400 0.042 0.000 2.097 127 K HA -0.152 4.171 4.320 0.004 0.000 0.206 127 K C 1.956 178.608 176.600 0.087 0.000 1.049 127 K CA 0.993 57.315 56.287 0.058 0.000 0.933 127 K CB -0.318 32.220 32.500 0.062 0.000 0.717 127 K HN 0.188 nan 8.250 nan 0.000 0.442 128 F N 1.369 121.298 119.950 -0.035 0.000 2.060 128 F HA -0.099 4.431 4.527 0.005 0.000 0.295 128 F C 1.596 177.373 175.800 -0.038 0.000 1.120 128 F CA 1.342 59.318 58.000 -0.040 0.000 1.205 128 F CB -0.284 38.680 39.000 -0.061 0.000 0.986 128 F HN -0.078 nan 8.300 nan 0.000 0.470 129 L N -0.032 121.181 121.223 -0.016 0.000 2.353 129 L HA -0.162 4.181 4.340 0.004 0.000 0.220 129 L C 2.369 179.179 176.870 -0.100 0.000 1.133 129 L CA 0.927 55.702 54.840 -0.108 0.000 0.798 129 L CB -0.968 41.094 42.059 0.004 0.000 0.922 129 L HN 0.302 nan 8.230 nan 0.000 0.445 130 A N -1.782 120.996 122.820 -0.070 0.000 2.178 130 A HA 0.004 4.327 4.320 0.004 0.000 0.211 130 A C 1.749 179.288 177.584 -0.076 0.000 1.157 130 A CA 0.272 52.281 52.037 -0.046 0.000 0.780 130 A CB -0.014 18.979 19.000 -0.012 0.000 0.828 130 A HN 0.178 nan 8.150 nan 0.000 0.476 131 S N 0.458 116.075 115.700 -0.138 0.000 3.983 131 S HA 0.270 4.742 4.470 0.004 0.000 0.194 131 S C 0.164 174.656 174.600 -0.180 0.000 1.464 131 S CA -0.132 57.981 58.200 -0.145 0.000 1.021 131 S CB -0.529 62.574 63.200 -0.161 0.000 1.424 131 S HN 0.165 nan 8.310 nan 0.000 0.473 132 V N 3.287 123.124 119.914 -0.127 0.000 3.063 132 V HA 0.343 4.465 4.120 0.004 0.000 0.379 132 V C 0.099 176.126 176.094 -0.113 0.000 1.310 132 V CA 0.117 62.340 62.300 -0.128 0.000 1.333 132 V CB -0.280 31.486 31.823 -0.094 0.000 1.331 132 V HN 0.703 nan 8.190 nan 0.000 0.527 133 S N -0.471 115.173 115.700 -0.093 0.000 2.540 133 S HA 0.463 4.936 4.470 0.004 0.000 0.275 133 S C -0.162 174.403 174.600 -0.059 0.000 1.123 133 S CA -0.030 58.129 58.200 -0.068 0.000 0.907 133 S CB 1.914 65.084 63.200 -0.050 0.000 1.081 133 S HN 0.384 nan 8.310 nan 0.000 0.476 134 T N 1.460 115.987 114.554 -0.045 0.000 2.906 134 T HA 0.321 4.674 4.350 0.004 0.000 0.320 134 T C -0.194 174.492 174.700 -0.024 0.000 1.088 134 T CA -0.147 61.933 62.100 -0.034 0.000 1.120 134 T CB -0.019 68.834 68.868 -0.025 0.000 1.000 134 T HN 0.782 nan 8.240 nan 0.000 0.550 135 V N 6.890 126.794 119.914 -0.018 0.000 2.259 135 V HA 0.377 4.500 4.120 0.004 0.000 0.267 135 V C 0.635 176.726 176.094 -0.005 0.000 1.051 135 V CA -0.554 61.740 62.300 -0.009 0.000 0.830 135 V CB -0.919 30.902 31.823 -0.003 0.000 1.080 135 V HN 1.023 nan 8.190 nan 0.000 0.467 136 L N 0.000 121.220 121.223 -0.006 0.000 2.949 136 L HA 0.000 4.343 4.340 0.004 0.000 0.249 136 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 136 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502