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 2eth_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXDALEIFKT LFSLVXRFSS YLPSNEEISD XKTTELYAFL YVALFGPKKX DATA SEQUENCE KEIAEFLSTT KSNVTNVVDS LEKRGLVVRE XDPVDRRTYR VVLTEKGKEI DATA SEQUENCE FGEILSNFES LLKSVLEKFS EEDFKVVSEG FNRXVEALSR E 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.337 175.328 0.015 0.000 0.993 0 H CA 0.000 56.055 56.048 0.011 0.000 1.023 0 H CB 0.000 29.768 29.762 0.009 0.000 1.292 3 A N -0.083 122.768 122.820 0.052 0.000 1.933 3 A HA -0.082 4.245 4.320 0.013 0.000 0.218 3 A C 2.033 179.698 177.584 0.136 0.000 1.175 3 A CA 1.909 53.990 52.037 0.073 0.000 0.628 3 A CB -0.752 18.284 19.000 0.060 0.000 0.814 3 A HN 0.610 nan 8.150 nan 0.000 0.444 4 L N 0.110 121.406 121.223 0.121 0.000 2.079 4 L HA -0.139 4.209 4.340 0.013 0.000 0.210 4 L C 2.619 179.558 176.870 0.115 0.000 1.081 4 L CA 2.965 57.878 54.840 0.121 0.000 0.752 4 L CB -0.935 41.149 42.059 0.041 0.000 0.896 4 L HN 0.537 nan 8.230 nan 0.000 0.433 5 E N -0.252 120.000 120.200 0.086 0.000 2.150 5 E HA -0.132 4.226 4.350 0.013 0.000 0.193 5 E C 2.025 178.688 176.600 0.105 0.000 0.985 5 E CA 1.714 58.158 56.400 0.074 0.000 0.814 5 E CB -0.859 28.871 29.700 0.050 0.000 0.752 5 E HN 0.695 nan 8.360 nan 0.000 0.466 6 I N -1.090 119.552 120.570 0.120 0.000 2.406 6 I HA -0.039 4.138 4.170 0.013 0.000 0.249 6 I C 2.457 178.687 176.117 0.189 0.000 1.122 6 I CA 0.694 62.065 61.300 0.118 0.000 1.431 6 I CB -0.219 37.826 38.000 0.076 0.000 1.087 6 I HN 0.207 nan 8.210 nan 0.000 0.424 7 F N 2.665 122.642 119.950 0.045 0.000 2.069 7 F HA -0.237 4.299 4.527 0.015 0.000 0.298 7 F C 2.485 178.337 175.800 0.086 0.000 1.113 7 F CA 1.676 59.710 58.000 0.057 0.000 1.214 7 F CB -0.544 38.468 39.000 0.019 0.000 0.978 7 F HN -0.086 nan 8.300 nan 0.000 0.474 8 K N -0.913 119.647 120.400 0.266 0.000 2.074 8 K HA -0.173 4.155 4.320 0.013 0.000 0.209 8 K C 1.908 178.628 176.600 0.200 0.000 1.048 8 K CA 2.045 58.424 56.287 0.152 0.000 0.926 8 K CB -0.504 32.031 32.500 0.058 0.000 0.713 8 K HN 0.292 nan 8.250 nan 0.000 0.444 9 T N 1.788 116.443 114.554 0.168 0.000 2.812 9 T HA -0.049 4.308 4.350 0.013 0.000 0.264 9 T C 1.913 176.693 174.700 0.135 0.000 1.042 9 T CA 0.788 62.961 62.100 0.122 0.000 1.140 9 T CB -0.145 68.778 68.868 0.091 0.000 0.870 9 T HN 0.092 nan 8.240 nan 0.000 0.445 10 L N -0.132 121.201 121.223 0.183 0.000 2.042 10 L HA -0.079 4.269 4.340 0.013 0.000 0.210 10 L C 2.277 179.269 176.870 0.204 0.000 1.076 10 L CA 1.470 56.417 54.840 0.180 0.000 0.749 10 L CB -0.484 41.683 42.059 0.181 0.000 0.893 10 L HN 0.198 nan 8.230 nan 0.000 0.432 11 F N 0.141 120.186 119.950 0.159 0.000 2.186 11 F HA -0.191 4.344 4.527 0.013 0.000 0.299 11 F C 2.635 178.467 175.800 0.053 0.000 1.090 11 F CA 1.522 59.602 58.000 0.134 0.000 1.307 11 F CB -0.113 38.977 39.000 0.149 0.000 1.019 11 F HN -0.055 nan 8.300 nan 0.000 0.489 12 S N 0.720 116.498 115.700 0.130 0.000 2.370 12 S HA -0.207 4.270 4.470 0.013 0.000 0.226 12 S C 1.870 176.389 174.600 -0.134 0.000 1.033 12 S CA 1.385 59.583 58.200 -0.002 0.000 1.011 12 S CB -0.735 62.491 63.200 0.042 0.000 0.852 12 S HN 0.330 nan 8.310 nan 0.000 0.457 13 L N 2.183 123.319 121.223 -0.145 0.000 1.970 13 L HA -0.020 4.328 4.340 0.013 0.000 0.212 13 L C 1.209 177.777 176.870 -0.503 0.000 1.071 13 L CA 1.360 55.992 54.840 -0.348 0.000 0.751 13 L CB -0.965 40.946 42.059 -0.248 0.000 0.889 13 L HN 0.086 nan 8.230 nan 0.000 0.432 17 F N 1.942 121.938 119.950 0.078 0.000 2.216 17 F HA -0.134 4.402 4.527 0.015 0.000 0.300 17 F C 2.632 178.470 175.800 0.063 0.000 1.085 17 F CA 1.847 59.913 58.000 0.111 0.000 1.326 17 F CB -0.784 38.262 39.000 0.077 0.000 1.027 17 F HN 0.048 nan 8.300 nan 0.000 0.497 18 S N -0.103 115.688 115.700 0.151 0.000 2.399 18 S HA -0.162 4.316 4.470 0.013 0.000 0.231 18 S C 2.059 176.658 174.600 -0.002 0.000 1.022 18 S CA 1.517 59.751 58.200 0.056 0.000 0.983 18 S CB -0.690 62.503 63.200 -0.011 0.000 0.803 18 S HN 0.392 nan 8.310 nan 0.000 0.480 19 S N -0.824 114.827 115.700 -0.082 0.000 2.527 19 S HA 0.143 4.621 4.470 0.013 0.000 0.222 19 S C 1.014 175.421 174.600 -0.322 0.000 0.985 19 S CA 0.075 58.133 58.200 -0.237 0.000 0.921 19 S CB -0.579 62.398 63.200 -0.372 0.000 0.772 19 S HN 0.669 nan 8.310 nan 0.000 0.529 20 Y N 0.463 120.783 120.300 0.033 0.000 2.467 20 Y HA 0.578 5.135 4.550 0.013 0.000 0.250 20 Y C 0.108 176.015 175.900 0.012 0.000 1.155 20 Y CA -0.920 57.191 58.100 0.018 0.000 1.249 20 Y CB 0.496 38.972 38.460 0.027 0.000 1.146 20 Y HN 0.218 nan 8.280 nan 0.000 0.524 21 L N 1.849 123.157 121.223 0.141 0.000 2.342 21 L HA 0.596 4.944 4.340 0.013 0.000 0.276 21 L C -2.558 174.351 176.870 0.065 0.000 0.997 21 L CA -2.407 52.496 54.840 0.105 0.000 0.838 21 L CB 0.853 42.991 42.059 0.132 0.000 1.224 21 L HN -0.194 nan 8.230 nan 0.000 0.416 22 P HA 0.089 nan 4.420 nan 0.000 0.278 22 P C -0.969 176.350 177.300 0.032 0.000 1.268 22 P CA -0.251 62.868 63.100 0.032 0.000 0.813 22 P CB 0.375 32.091 31.700 0.026 0.000 1.180 23 S N -1.113 114.600 115.700 0.023 0.000 2.541 23 S HA 0.582 5.060 4.470 0.013 0.000 0.283 23 S C -0.173 174.440 174.600 0.021 0.000 1.196 23 S CA -0.117 58.096 58.200 0.021 0.000 1.062 23 S CB -0.897 62.312 63.200 0.014 0.000 1.009 23 S HN 0.587 nan 8.310 nan 0.000 0.502 24 N N 1.489 120.203 118.700 0.023 0.000 2.346 24 N HA 0.576 5.324 4.740 0.013 0.000 0.289 24 N C 0.304 175.820 175.510 0.009 0.000 1.027 24 N CA -0.159 52.901 53.050 0.017 0.000 0.864 24 N CB 1.062 39.562 38.487 0.023 0.000 1.370 24 N HN 0.882 nan 8.380 nan 0.000 0.481 25 E N -0.747 119.455 120.200 0.003 0.000 2.481 25 E HA 0.215 4.573 4.350 0.013 0.000 0.195 25 E C 1.483 178.076 176.600 -0.011 0.000 1.047 25 E CA 1.505 57.904 56.400 -0.001 0.000 0.867 25 E CB -0.627 29.073 29.700 0.000 0.000 0.858 25 E HN 0.987 nan 8.360 nan 0.000 0.513 26 E N -0.611 119.575 120.200 -0.024 0.000 2.330 26 E HA 0.398 4.756 4.350 0.013 0.000 0.200 26 E C 2.353 178.914 176.600 -0.065 0.000 0.922 26 E CA 0.935 57.305 56.400 -0.050 0.000 0.935 26 E CB -0.947 28.709 29.700 -0.073 0.000 0.917 26 E HN 1.003 nan 8.360 nan 0.000 0.491 27 I N 1.881 122.421 120.570 -0.050 0.000 2.248 27 I HA -0.176 4.002 4.170 0.013 0.000 0.248 27 I C 2.866 178.984 176.117 0.001 0.000 1.107 27 I CA 2.967 64.252 61.300 -0.025 0.000 1.373 27 I CB -1.304 36.708 38.000 0.019 0.000 1.055 27 I HN 0.577 nan 8.210 nan 0.000 0.418 28 S N -0.693 115.011 115.700 0.006 0.000 2.461 28 S HA -0.048 4.430 4.470 0.013 0.000 0.228 28 S C 1.140 175.748 174.600 0.013 0.000 1.005 28 S CA 0.881 59.091 58.200 0.018 0.000 0.942 28 S CB -0.505 62.707 63.200 0.019 0.000 0.776 28 S HN 0.812 nan 8.310 nan 0.000 0.514 32 T N -3.166 111.430 114.554 0.071 0.000 2.777 32 T HA -0.192 4.166 4.350 0.013 0.000 0.266 32 T C 1.824 176.601 174.700 0.128 0.000 1.040 32 T CA 2.079 64.227 62.100 0.081 0.000 1.141 32 T CB -0.616 68.275 68.868 0.039 0.000 0.868 32 T HN 0.768 nan 8.240 nan 0.000 0.444 33 T N 0.209 114.838 114.554 0.125 0.000 2.951 33 T HA 0.029 4.386 4.350 0.013 0.000 0.268 33 T C 1.776 176.626 174.700 0.250 0.000 1.073 33 T CA 0.990 63.213 62.100 0.205 0.000 1.134 33 T CB -0.418 68.537 68.868 0.145 0.000 0.884 33 T HN 0.560 nan 8.240 nan 0.000 0.479 34 E N 0.753 121.062 120.200 0.181 0.000 2.072 34 E HA 0.011 4.369 4.350 0.013 0.000 0.191 34 E C 2.052 178.788 176.600 0.227 0.000 0.985 34 E CA 0.871 57.375 56.400 0.173 0.000 0.801 34 E CB -0.271 29.488 29.700 0.098 0.000 0.750 34 E HN 0.298 nan 8.360 nan 0.000 0.452 35 L N 0.460 121.810 121.223 0.213 0.000 2.046 35 L HA -0.207 4.141 4.340 0.013 0.000 0.208 35 L C 2.249 179.365 176.870 0.410 0.000 1.077 35 L CA 1.710 56.713 54.840 0.270 0.000 0.747 35 L CB -0.626 41.554 42.059 0.203 0.000 0.896 35 L HN 0.131 nan 8.230 nan 0.000 0.432 36 Y N 0.090 120.532 120.300 0.237 0.000 2.224 36 Y HA -0.149 4.413 4.550 0.019 0.000 0.289 36 Y C 2.337 178.479 175.900 0.404 0.000 1.146 36 Y CA 1.446 59.719 58.100 0.288 0.000 1.182 36 Y CB -0.624 37.960 38.460 0.207 0.000 0.983 36 Y HN 0.265 nan 8.280 nan 0.000 0.524 37 A N -0.665 122.375 122.820 0.367 0.000 1.898 37 A HA -0.125 4.203 4.320 0.013 0.000 0.214 37 A C 2.165 179.838 177.584 0.148 0.000 1.183 37 A CA 1.037 53.223 52.037 0.248 0.000 0.622 37 A CB -1.460 17.699 19.000 0.264 0.000 0.824 37 A HN 0.543 nan 8.150 nan 0.000 0.444 38 F N 0.936 120.925 119.950 0.065 0.000 2.091 38 F HA -0.207 4.331 4.527 0.020 0.000 0.299 38 F C 1.836 177.605 175.800 -0.051 0.000 1.103 38 F CA 1.934 59.937 58.000 0.006 0.000 1.228 38 F CB -0.271 38.759 39.000 0.050 0.000 0.984 38 F HN 0.143 nan 8.300 nan 0.000 0.477 39 L N -1.186 120.063 121.223 0.044 0.000 2.141 39 L HA -0.218 4.130 4.340 0.013 0.000 0.209 39 L C 2.332 179.112 176.870 -0.151 0.000 1.094 39 L CA 1.082 55.874 54.840 -0.080 0.000 0.763 39 L CB -0.949 41.235 42.059 0.207 0.000 0.908 39 L HN 0.259 nan 8.230 nan 0.000 0.437 40 Y N 0.532 120.654 120.300 -0.297 0.000 2.145 40 Y HA -0.216 4.335 4.550 0.002 0.000 0.286 40 Y C 2.337 178.030 175.900 -0.346 0.000 1.145 40 Y CA 1.484 59.330 58.100 -0.423 0.000 1.148 40 Y CB -0.479 37.249 38.460 -1.220 0.000 0.981 40 Y HN -0.147 nan 8.280 nan 0.000 0.507 41 V N 0.383 119.986 119.914 -0.519 0.000 2.379 41 V HA -0.243 3.885 4.120 0.013 0.000 0.245 41 V C 2.725 178.466 176.094 -0.589 0.000 1.044 41 V CA 1.658 63.614 62.300 -0.573 0.000 1.036 41 V CB -1.604 29.964 31.823 -0.424 0.000 0.664 41 V HN 0.512 nan 8.190 nan 0.000 0.453 42 A N -0.425 121.927 122.820 -0.780 0.000 1.940 42 A HA -0.156 4.171 4.320 0.013 0.000 0.219 42 A C 2.218 179.250 177.584 -0.921 0.000 1.176 42 A CA 1.870 53.262 52.037 -1.074 0.000 0.631 42 A CB -0.406 17.491 19.000 -1.838 0.000 0.814 42 A HN 0.511 nan 8.150 nan 0.000 0.446 43 L N -2.961 117.845 121.223 -0.695 0.000 2.145 43 L HA 0.095 4.442 4.340 0.013 0.000 0.201 43 L C 1.489 177.916 176.870 -0.739 0.000 1.075 43 L CA 0.733 55.184 54.840 -0.647 0.000 0.773 43 L CB -0.138 41.552 42.059 -0.615 0.000 0.936 43 L HN 0.386 nan 8.230 nan 0.000 0.451 44 F N 0.077 119.809 119.950 -0.363 0.000 2.641 44 F HA 0.414 4.936 4.527 -0.007 0.000 0.302 44 F C 1.266 176.847 175.800 -0.364 0.000 1.098 44 F CA 0.106 57.911 58.000 -0.325 0.000 1.318 44 F CB -0.143 38.656 39.000 -0.335 0.000 1.035 44 F HN 0.099 nan 8.300 nan 0.000 0.551 45 G N 0.733 109.359 108.800 -0.290 0.000 2.828 45 G HA2 -0.196 3.772 3.960 0.013 0.000 0.463 45 G HA3 -0.196 3.772 3.960 0.013 0.000 0.463 45 G C -2.787 171.928 174.900 -0.308 0.000 1.394 45 G CA -1.589 43.350 45.100 -0.267 0.000 0.862 45 G HN -0.009 nan 8.290 nan 0.000 0.540 46 P HA 0.205 nan 4.420 nan 0.000 0.264 46 P C -0.229 176.896 177.300 -0.290 0.000 1.173 46 P CA 0.544 63.489 63.100 -0.257 0.000 0.761 46 P CB 0.414 31.989 31.700 -0.209 0.000 0.794 47 K N 2.168 122.390 120.400 -0.297 0.000 2.508 47 K HA 0.365 4.693 4.320 0.013 0.000 0.260 47 K C 0.076 176.541 176.600 -0.225 0.000 0.949 47 K CA -0.839 55.279 56.287 -0.280 0.000 0.834 47 K CB 2.468 34.758 32.500 -0.351 0.000 1.365 47 K HN 0.316 nan 8.250 nan 0.000 0.437 51 E N 0.739 120.964 120.200 0.042 0.000 2.107 51 E HA 0.153 4.511 4.350 0.013 0.000 0.191 51 E C 1.811 178.531 176.600 0.200 0.000 0.982 51 E CA 1.642 58.096 56.400 0.091 0.000 0.809 51 E CB -0.018 29.709 29.700 0.045 0.000 0.756 51 E HN 0.476 nan 8.360 nan 0.000 0.459 52 I N 1.080 121.754 120.570 0.172 0.000 2.202 52 I HA -0.225 3.953 4.170 0.013 0.000 0.242 52 I C 2.530 178.779 176.117 0.220 0.000 1.091 52 I CA 0.848 62.292 61.300 0.241 0.000 1.368 52 I CB -0.291 37.792 38.000 0.137 0.000 1.058 52 I HN 0.079 nan 8.210 nan 0.000 0.410 53 A N 0.639 123.535 122.820 0.126 0.000 1.940 53 A HA -0.201 4.127 4.320 0.013 0.000 0.219 53 A C 2.293 179.916 177.584 0.066 0.000 1.176 53 A CA 2.080 54.169 52.037 0.086 0.000 0.631 53 A CB -0.660 18.373 19.000 0.055 0.000 0.814 53 A HN 0.373 nan 8.150 nan 0.000 0.446 54 E N -1.186 119.056 120.200 0.070 0.000 2.028 54 E HA -0.149 4.209 4.350 0.013 0.000 0.191 54 E C 1.840 178.443 176.600 0.005 0.000 0.988 54 E CA 1.126 57.546 56.400 0.034 0.000 0.799 54 E CB -0.887 28.835 29.700 0.036 0.000 0.755 54 E HN 0.843 nan 8.360 nan 0.000 0.447 55 F N 0.816 120.673 119.950 -0.156 0.000 2.154 55 F HA -0.109 4.425 4.527 0.012 0.000 0.301 55 F C 1.661 177.313 175.800 -0.248 0.000 1.087 55 F CA 1.083 58.877 58.000 -0.344 0.000 1.274 55 F CB -0.164 38.377 39.000 -0.765 0.000 1.009 55 F HN 0.124 nan 8.300 nan 0.000 0.485 56 L N 1.834 122.889 121.223 -0.280 0.000 2.747 56 L HA 0.109 4.457 4.340 0.013 0.000 0.248 56 L C 1.145 177.907 176.870 -0.179 0.000 1.191 56 L CA 0.443 55.112 54.840 -0.285 0.000 1.003 56 L CB -1.853 40.245 42.059 0.064 0.000 1.235 56 L HN 0.323 nan 8.230 nan 0.000 0.426 57 S N -1.454 114.114 115.700 -0.220 0.000 3.211 57 S HA -0.290 4.188 4.470 0.013 0.000 0.406 57 S C 0.863 175.424 174.600 -0.065 0.000 0.966 57 S CA 1.211 59.339 58.200 -0.121 0.000 1.168 57 S CB -2.443 60.687 63.200 -0.116 0.000 0.870 57 S HN 0.772 nan 8.310 nan 0.000 0.462 58 T N -0.466 114.064 114.554 -0.040 0.000 2.858 58 T HA 0.742 5.100 4.350 0.013 0.000 0.285 58 T C -0.023 174.682 174.700 0.009 0.000 1.052 58 T CA -0.091 62.004 62.100 -0.008 0.000 1.009 58 T CB 1.278 70.154 68.868 0.014 0.000 1.241 58 T HN 0.218 nan 8.240 nan 0.000 0.542 59 T N -0.420 114.144 114.554 0.016 0.000 2.816 59 T HA 0.514 4.872 4.350 0.013 0.000 0.282 59 T C 1.818 176.535 174.700 0.028 0.000 0.993 59 T CA 0.988 63.099 62.100 0.018 0.000 0.994 59 T CB 0.322 69.198 68.868 0.014 0.000 1.025 59 T HN 0.881 nan 8.240 nan 0.000 0.529 60 K N 1.326 121.741 120.400 0.025 0.000 2.097 60 K HA 0.077 4.405 4.320 0.013 0.000 0.205 60 K C 2.838 179.455 176.600 0.029 0.000 1.050 60 K CA 2.242 58.546 56.287 0.028 0.000 0.938 60 K CB -1.638 30.876 32.500 0.023 0.000 0.718 60 K HN 0.867 nan 8.250 nan 0.000 0.442 61 S N 1.940 117.655 115.700 0.025 0.000 2.343 61 S HA -0.256 4.221 4.470 0.013 0.000 0.219 61 S C 2.190 176.809 174.600 0.031 0.000 1.033 61 S CA 2.189 60.404 58.200 0.025 0.000 1.014 61 S CB -0.676 62.536 63.200 0.020 0.000 0.915 61 S HN 0.809 nan 8.310 nan 0.000 0.435 62 N N 0.659 119.378 118.700 0.033 0.000 2.272 62 N HA -0.087 4.661 4.740 0.013 0.000 0.185 62 N C 1.384 176.927 175.510 0.055 0.000 1.014 62 N CA 1.605 54.680 53.050 0.041 0.000 0.870 62 N CB -0.277 38.231 38.487 0.036 0.000 0.975 62 N HN 0.271 nan 8.380 nan 0.000 0.433 63 V N 0.170 120.119 119.914 0.058 0.000 2.427 63 V HA -0.216 3.911 4.120 0.013 0.000 0.248 63 V C 2.713 178.842 176.094 0.059 0.000 1.051 63 V CA 2.065 64.407 62.300 0.070 0.000 1.048 63 V CB -1.363 30.503 31.823 0.070 0.000 0.666 63 V HN 0.748 nan 8.190 nan 0.000 0.456 64 T N -0.778 113.803 114.554 0.045 0.000 2.777 64 T HA -0.209 4.149 4.350 0.013 0.000 0.266 64 T C 1.778 176.502 174.700 0.040 0.000 1.040 64 T CA 1.747 63.870 62.100 0.038 0.000 1.141 64 T CB -0.495 68.391 68.868 0.030 0.000 0.868 64 T HN 0.417 nan 8.240 nan 0.000 0.444 65 N N 1.324 120.049 118.700 0.041 0.000 2.104 65 N HA -0.055 4.692 4.740 0.013 0.000 0.190 65 N C 1.999 177.539 175.510 0.050 0.000 1.024 65 N CA 1.381 54.456 53.050 0.041 0.000 0.853 65 N CB -0.805 37.705 38.487 0.039 0.000 1.008 65 N HN 0.370 nan 8.380 nan 0.000 0.424 66 V N 0.499 120.452 119.914 0.064 0.000 2.358 66 V HA -0.112 4.016 4.120 0.013 0.000 0.246 66 V C 2.404 178.546 176.094 0.079 0.000 1.047 66 V CA 1.010 63.359 62.300 0.082 0.000 1.035 66 V CB -0.410 31.480 31.823 0.111 0.000 0.658 66 V HN 0.053 nan 8.190 nan 0.000 0.452 67 V N 0.159 120.115 119.914 0.070 0.000 2.323 67 V HA -0.207 3.921 4.120 0.013 0.000 0.244 67 V C 2.308 178.432 176.094 0.049 0.000 1.041 67 V CA 2.046 64.382 62.300 0.060 0.000 1.025 67 V CB -0.692 31.158 31.823 0.045 0.000 0.656 67 V HN 0.514 nan 8.190 nan 0.000 0.451 68 D N 0.063 120.488 120.400 0.042 0.000 2.116 68 D HA -0.197 4.450 4.640 0.013 0.000 0.193 68 D C 2.396 178.717 176.300 0.034 0.000 0.998 68 D CA 1.987 56.007 54.000 0.034 0.000 0.836 68 D CB -0.428 40.390 40.800 0.030 0.000 0.951 68 D HN 0.445 nan 8.370 nan 0.000 0.449 69 S N -0.519 115.204 115.700 0.038 0.000 2.383 69 S HA -0.064 4.414 4.470 0.013 0.000 0.227 69 S C 2.047 176.666 174.600 0.032 0.000 1.026 69 S CA 0.514 58.734 58.200 0.033 0.000 0.981 69 S CB -0.234 62.988 63.200 0.036 0.000 0.818 69 S HN 0.206 nan 8.310 nan 0.000 0.472 70 L N 0.758 122.010 121.223 0.047 0.000 2.217 70 L HA 0.029 4.376 4.340 0.013 0.000 0.211 70 L C 2.790 179.690 176.870 0.050 0.000 1.107 70 L CA 1.117 55.989 54.840 0.055 0.000 0.783 70 L CB -0.362 41.762 42.059 0.108 0.000 0.919 70 L HN 0.404 nan 8.230 nan 0.000 0.442 71 E N -0.315 119.911 120.200 0.043 0.000 2.046 71 E HA -0.184 4.173 4.350 0.013 0.000 0.190 71 E C 2.391 179.007 176.600 0.026 0.000 0.982 71 E CA 0.879 57.300 56.400 0.035 0.000 0.800 71 E CB 0.166 29.884 29.700 0.031 0.000 0.756 71 E HN 0.158 nan 8.360 nan 0.000 0.449 72 K N 0.544 120.957 120.400 0.022 0.000 2.059 72 K HA -0.167 4.161 4.320 0.013 0.000 0.212 72 K C 2.058 178.665 176.600 0.011 0.000 1.050 72 K CA 1.562 57.858 56.287 0.016 0.000 0.927 72 K CB -0.394 32.115 32.500 0.014 0.000 0.714 72 K HN 0.202 nan 8.250 nan 0.000 0.447 73 R N -1.411 119.092 120.500 0.006 0.000 2.316 73 R HA 0.074 4.422 4.340 0.013 0.000 0.202 73 R C 1.647 177.946 176.300 -0.002 0.000 1.029 73 R CA 0.717 56.812 56.100 -0.008 0.000 1.018 73 R CB 0.101 30.382 30.300 -0.033 0.000 0.888 73 R HN 0.548 nan 8.270 nan 0.000 0.471 74 G N 0.127 108.936 108.800 0.015 0.000 2.157 74 G HA2 -0.245 3.723 3.960 0.013 0.000 0.239 74 G HA3 -0.245 3.723 3.960 0.013 0.000 0.239 74 G C 0.598 175.526 174.900 0.047 0.000 0.982 74 G CA -0.085 45.031 45.100 0.025 0.000 0.650 74 G HN 0.267 nan 8.290 nan 0.000 0.527 75 L N -0.308 120.951 121.223 0.060 0.000 2.408 75 L HA 0.404 4.752 4.340 0.013 0.000 0.215 75 L C 1.315 178.303 176.870 0.196 0.000 1.081 75 L CA 1.210 56.131 54.840 0.135 0.000 0.840 75 L CB 0.353 42.443 42.059 0.051 0.000 1.002 75 L HN 0.517 nan 8.230 nan 0.000 0.468 76 V N -3.321 116.667 119.914 0.123 0.000 3.114 76 V HA 0.699 4.827 4.120 0.013 0.000 0.308 76 V C -1.054 175.065 176.094 0.042 0.000 1.168 76 V CA -0.833 61.514 62.300 0.079 0.000 1.015 76 V CB 2.598 34.467 31.823 0.076 0.000 1.050 76 V HN -0.239 nan 8.190 nan 0.000 0.433 77 V N 2.603 122.527 119.914 0.017 0.000 2.823 77 V HA 0.674 4.802 4.120 0.013 0.000 0.312 77 V C -0.186 175.909 176.094 0.001 0.000 1.072 77 V CA -0.821 61.486 62.300 0.013 0.000 0.937 77 V CB 2.216 34.048 31.823 0.014 0.000 1.013 77 V HN 1.074 nan 8.190 nan 0.000 0.430 78 R N 3.814 124.319 120.500 0.008 0.000 2.265 78 R HA 0.428 4.776 4.340 0.013 0.000 0.314 78 R C -0.224 176.090 176.300 0.023 0.000 1.053 78 R CA -0.225 55.879 56.100 0.007 0.000 0.931 78 R CB 1.159 31.468 30.300 0.015 0.000 1.024 78 R HN 0.761 nan 8.270 nan 0.000 0.457 82 P HA -0.001 nan 4.420 nan 0.000 0.233 82 P C 1.365 178.650 177.300 -0.024 0.000 1.167 82 P CA 0.219 63.303 63.100 -0.026 0.000 0.770 82 P CB 0.594 32.273 31.700 -0.036 0.000 0.837 83 V N 1.668 121.563 119.914 -0.031 0.000 2.488 83 V HA -0.122 4.006 4.120 0.013 0.000 0.246 83 V C 1.699 177.788 176.094 -0.009 0.000 1.046 83 V CA 2.332 64.618 62.300 -0.022 0.000 1.053 83 V CB -0.898 30.907 31.823 -0.030 0.000 0.679 83 V HN 0.271 nan 8.190 nan 0.000 0.458 84 D N -1.652 118.747 120.400 -0.001 0.000 2.520 84 D HA 0.077 4.725 4.640 0.013 0.000 0.223 84 D C 0.881 177.189 176.300 0.012 0.000 1.186 84 D CA -0.412 53.592 54.000 0.007 0.000 0.821 84 D CB -0.195 40.611 40.800 0.011 0.000 1.072 84 D HN 0.298 nan 8.370 nan 0.000 0.518 85 R N -0.231 120.277 120.500 0.012 0.000 3.758 85 R HA -0.188 4.159 4.340 0.013 0.000 0.299 85 R C -0.206 176.109 176.300 0.025 0.000 1.182 85 R CA 0.810 56.920 56.100 0.017 0.000 0.809 85 R CB -1.719 28.588 30.300 0.012 0.000 1.249 85 R HN 0.340 nan 8.270 nan 0.000 0.497 86 R N -0.354 120.166 120.500 0.033 0.000 2.797 86 R HA 0.379 4.727 4.340 0.013 0.000 0.251 86 R C 0.025 176.361 176.300 0.060 0.000 1.107 86 R CA -0.818 55.306 56.100 0.040 0.000 1.084 86 R CB 0.840 31.163 30.300 0.038 0.000 1.205 86 R HN -0.118 nan 8.270 nan 0.000 0.515 87 T N 1.506 116.093 114.554 0.054 0.000 2.870 87 T HA -0.030 4.328 4.350 0.013 0.000 0.300 87 T C 0.295 175.055 174.700 0.099 0.000 0.989 87 T CA 0.159 62.295 62.100 0.060 0.000 1.139 87 T CB 0.264 69.144 68.868 0.021 0.000 0.920 87 T HN 0.493 nan 8.240 nan 0.000 0.537 88 Y N 4.353 124.647 120.300 -0.010 0.000 2.230 88 Y HA 0.298 4.857 4.550 0.014 0.000 0.294 88 Y C 0.848 176.735 175.900 -0.022 0.000 1.120 88 Y CA 0.603 58.695 58.100 -0.015 0.000 1.129 88 Y CB 0.471 38.922 38.460 -0.015 0.000 1.040 88 Y HN 0.446 nan 8.280 nan 0.000 0.519 89 R N -0.479 119.817 120.500 -0.340 0.000 2.774 89 R HA 0.549 4.897 4.340 0.013 0.000 0.272 89 R C -1.690 174.507 176.300 -0.171 0.000 1.000 89 R CA -1.092 54.789 56.100 -0.365 0.000 0.906 89 R CB 2.433 32.423 30.300 -0.516 0.000 1.227 89 R HN -0.156 nan 8.270 nan 0.000 0.468 90 V N 2.550 122.368 119.914 -0.160 0.000 2.465 90 V HA 0.427 4.555 4.120 0.013 0.000 0.279 90 V C 0.164 176.169 176.094 -0.150 0.000 1.045 90 V CA -0.531 61.699 62.300 -0.118 0.000 0.938 90 V CB 1.184 32.953 31.823 -0.090 0.000 0.986 90 V HN 0.583 nan 8.190 nan 0.000 0.467 91 V N 3.035 122.883 119.914 -0.110 0.000 3.040 91 V HA 0.692 4.820 4.120 0.013 0.000 0.312 91 V C -0.646 175.393 176.094 -0.091 0.000 1.115 91 V CA -1.226 61.002 62.300 -0.119 0.000 0.998 91 V CB 1.933 33.704 31.823 -0.087 0.000 1.042 91 V HN 0.503 nan 8.190 nan 0.000 0.433 92 L N 3.290 124.442 121.223 -0.118 0.000 2.426 92 L HA 0.503 4.851 4.340 0.013 0.000 0.271 92 L C 1.236 178.096 176.870 -0.016 0.000 1.169 92 L CA 1.123 55.920 54.840 -0.073 0.000 0.836 92 L CB 1.079 43.055 42.059 -0.139 0.000 1.112 92 L HN 1.175 nan 8.230 nan 0.000 0.465 93 T N -0.599 113.974 114.554 0.031 0.000 2.770 93 T HA 0.429 4.786 4.350 0.013 0.000 0.281 93 T C 1.306 176.032 174.700 0.044 0.000 0.981 93 T CA 0.043 62.165 62.100 0.036 0.000 0.955 93 T CB 0.474 69.371 68.868 0.049 0.000 1.060 93 T HN 0.624 nan 8.240 nan 0.000 0.531 94 E N 0.270 120.493 120.200 0.038 0.000 2.038 94 E HA -0.189 4.169 4.350 0.013 0.000 0.195 94 E C 2.063 178.700 176.600 0.061 0.000 1.000 94 E CA 2.121 58.545 56.400 0.041 0.000 0.803 94 E CB -0.966 28.752 29.700 0.031 0.000 0.750 94 E HN 0.870 nan 8.360 nan 0.000 0.448 95 K N -0.095 120.342 120.400 0.061 0.000 2.113 95 K HA -0.098 4.230 4.320 0.013 0.000 0.208 95 K C 2.472 179.144 176.600 0.119 0.000 1.047 95 K CA 1.604 57.933 56.287 0.071 0.000 0.928 95 K CB -0.760 31.771 32.500 0.051 0.000 0.716 95 K HN 0.336 nan 8.250 nan 0.000 0.446 96 G N 0.971 109.864 108.800 0.155 0.000 2.446 96 G HA2 -0.266 3.702 3.960 0.013 0.000 0.217 96 G HA3 -0.266 3.702 3.960 0.013 0.000 0.217 96 G C 1.374 176.450 174.900 0.294 0.000 1.168 96 G CA 0.999 46.276 45.100 0.295 0.000 0.771 96 G HN 0.296 nan 8.290 nan 0.000 0.551 97 K N 0.348 120.844 120.400 0.160 0.000 2.057 97 K HA 0.083 4.411 4.320 0.013 0.000 0.206 97 K C 2.968 179.678 176.600 0.184 0.000 1.050 97 K CA 1.422 57.795 56.287 0.144 0.000 0.935 97 K CB -0.163 32.380 32.500 0.072 0.000 0.715 97 K HN 0.410 nan 8.250 nan 0.000 0.439 98 E N 1.481 121.765 120.200 0.139 0.000 2.017 98 E HA -0.187 4.171 4.350 0.013 0.000 0.193 98 E C 1.790 178.467 176.600 0.128 0.000 0.997 98 E CA 1.565 58.029 56.400 0.107 0.000 0.804 98 E CB -0.747 28.997 29.700 0.074 0.000 0.757 98 E HN 0.111 nan 8.360 nan 0.000 0.448 99 I N 0.099 120.766 120.570 0.162 0.000 2.145 99 I HA -0.206 3.972 4.170 0.013 0.000 0.244 99 I C 2.538 178.811 176.117 0.261 0.000 1.075 99 I CA 1.606 63.012 61.300 0.176 0.000 1.332 99 I CB -1.148 36.944 38.000 0.153 0.000 1.033 99 I HN 0.409 nan 8.210 nan 0.000 0.410 100 F N 1.804 121.889 119.950 0.225 0.000 2.333 100 F HA -0.076 4.461 4.527 0.016 0.000 0.300 100 F C 2.246 178.088 175.800 0.070 0.000 1.083 100 F CA 1.173 59.270 58.000 0.162 0.000 1.395 100 F CB -0.549 38.475 39.000 0.040 0.000 1.056 100 F HN 0.026 nan 8.300 nan 0.000 0.529 101 G N -0.768 108.037 108.800 0.009 0.000 2.396 101 G HA2 -0.175 3.792 3.960 0.013 0.000 0.214 101 G HA3 -0.175 3.792 3.960 0.013 0.000 0.214 101 G C 1.574 176.422 174.900 -0.085 0.000 1.166 101 G CA 0.742 45.795 45.100 -0.080 0.000 0.793 101 G HN 0.321 nan 8.290 nan 0.000 0.533 102 E N 0.568 120.754 120.200 -0.024 0.000 2.065 102 E HA -0.170 4.188 4.350 0.013 0.000 0.201 102 E C 2.606 179.179 176.600 -0.045 0.000 1.016 102 E CA 1.286 57.676 56.400 -0.016 0.000 0.818 102 E CB -0.374 29.335 29.700 0.015 0.000 0.749 102 E HN 0.613 nan 8.360 nan 0.000 0.453 103 I N -0.258 120.265 120.570 -0.079 0.000 2.226 103 I HA -0.201 3.977 4.170 0.013 0.000 0.245 103 I C 2.453 178.467 176.117 -0.172 0.000 1.100 103 I CA 0.769 62.010 61.300 -0.099 0.000 1.374 103 I CB -0.260 37.692 38.000 -0.079 0.000 1.057 103 I HN 0.207 nan 8.210 nan 0.000 0.413 104 L N 0.203 121.216 121.223 -0.351 0.000 2.056 104 L HA -0.181 4.166 4.340 0.013 0.000 0.207 104 L C 2.676 179.511 176.870 -0.058 0.000 1.078 104 L CA 1.781 56.447 54.840 -0.290 0.000 0.749 104 L CB -1.052 40.757 42.059 -0.417 0.000 0.901 104 L HN 0.146 nan 8.230 nan 0.000 0.433 105 S N -0.581 115.080 115.700 -0.064 0.000 2.368 105 S HA -0.134 4.344 4.470 0.013 0.000 0.224 105 S C 1.754 176.358 174.600 0.006 0.000 1.029 105 S CA 1.113 59.300 58.200 -0.023 0.000 0.988 105 S CB -0.163 63.020 63.200 -0.027 0.000 0.838 105 S HN 0.538 nan 8.310 nan 0.000 0.462 106 N N 0.583 119.296 118.700 0.021 0.000 2.166 106 N HA -0.077 4.670 4.740 0.013 0.000 0.186 106 N C 1.338 176.896 175.510 0.080 0.000 1.019 106 N CA 1.088 54.166 53.050 0.045 0.000 0.856 106 N CB -0.574 37.946 38.487 0.054 0.000 0.993 106 N HN 0.530 nan 8.380 nan 0.000 0.426 107 F N 2.031 121.934 119.950 -0.079 0.000 2.367 107 F HA -0.007 4.529 4.527 0.015 0.000 0.298 107 F C 2.459 178.201 175.800 -0.096 0.000 1.094 107 F CA 1.360 59.305 58.000 -0.092 0.000 1.409 107 F CB -0.272 38.663 39.000 -0.108 0.000 1.064 107 F HN 0.091 nan 8.300 nan 0.000 0.528 108 E N 0.068 120.255 120.200 -0.022 0.000 2.077 108 E HA -0.217 4.141 4.350 0.013 0.000 0.193 108 E C 2.202 178.699 176.600 -0.171 0.000 0.989 108 E CA 1.532 57.864 56.400 -0.113 0.000 0.800 108 E CB -1.417 28.260 29.700 -0.039 0.000 0.746 108 E HN 0.489 nan 8.360 nan 0.000 0.452 109 S N -0.400 115.234 115.700 -0.111 0.000 2.489 109 S HA 0.032 4.510 4.470 0.013 0.000 0.228 109 S C 2.093 176.616 174.600 -0.129 0.000 0.995 109 S CA 1.075 59.216 58.200 -0.098 0.000 0.934 109 S CB -0.114 63.063 63.200 -0.040 0.000 0.771 109 S HN 0.484 nan 8.310 nan 0.000 0.522 110 L N 1.476 122.590 121.223 -0.182 0.000 2.005 110 L HA 0.189 4.537 4.340 0.013 0.000 0.207 110 L C 2.276 178.929 176.870 -0.363 0.000 1.072 110 L CA 1.580 56.293 54.840 -0.211 0.000 0.744 110 L CB -0.700 41.227 42.059 -0.221 0.000 0.895 110 L HN 0.337 nan 8.230 nan 0.000 0.433 111 L N 0.109 121.026 121.223 -0.511 0.000 2.042 111 L HA -0.270 4.077 4.340 0.013 0.000 0.210 111 L C 3.057 179.726 176.870 -0.334 0.000 1.076 111 L CA 2.088 56.647 54.840 -0.468 0.000 0.749 111 L CB -1.242 40.531 42.059 -0.477 0.000 0.893 111 L HN 0.420 nan 8.230 nan 0.000 0.432 112 K N -0.182 120.059 120.400 -0.264 0.000 2.074 112 K HA -0.206 4.122 4.320 0.013 0.000 0.209 112 K C 2.109 178.564 176.600 -0.242 0.000 1.048 112 K CA 2.145 58.308 56.287 -0.207 0.000 0.926 112 K CB -1.217 31.195 32.500 -0.147 0.000 0.713 112 K HN 0.337 nan 8.250 nan 0.000 0.444 113 S N 0.261 115.787 115.700 -0.289 0.000 2.355 113 S HA -0.087 4.391 4.470 0.013 0.000 0.222 113 S C 2.246 176.515 174.600 -0.553 0.000 1.031 113 S CA 1.212 59.168 58.200 -0.408 0.000 0.993 113 S CB -0.220 62.661 63.200 -0.533 0.000 0.859 113 S HN 0.364 nan 8.310 nan 0.000 0.453 114 V N 2.319 121.888 119.914 -0.575 0.000 2.287 114 V HA -0.192 3.936 4.120 0.013 0.000 0.248 114 V C 2.195 177.852 176.094 -0.728 0.000 1.053 114 V CA 1.630 63.544 62.300 -0.645 0.000 1.027 114 V CB -0.765 30.726 31.823 -0.553 0.000 0.646 114 V HN 0.403 nan 8.190 nan 0.000 0.447 115 L N -0.479 120.445 121.223 -0.498 0.000 2.056 115 L HA -0.166 4.182 4.340 0.013 0.000 0.207 115 L C 2.552 179.294 176.870 -0.213 0.000 1.078 115 L CA 1.516 56.156 54.840 -0.333 0.000 0.749 115 L CB -0.628 41.313 42.059 -0.197 0.000 0.901 115 L HN 0.356 nan 8.230 nan 0.000 0.433 116 E N 0.216 120.292 120.200 -0.207 0.000 2.273 116 E HA -0.238 4.119 4.350 0.013 0.000 0.198 116 E C 1.683 178.223 176.600 -0.100 0.000 1.002 116 E CA 0.988 57.309 56.400 -0.133 0.000 0.828 116 E CB 0.036 29.658 29.700 -0.131 0.000 0.747 116 E HN 0.450 nan 8.360 nan 0.000 0.491 117 K N -0.196 120.105 120.400 -0.165 0.000 2.404 117 K HA 0.067 4.394 4.320 0.013 0.000 0.194 117 K C -0.262 176.439 176.600 0.169 0.000 1.023 117 K CA 0.015 56.271 56.287 -0.052 0.000 1.094 117 K CB 0.464 32.894 32.500 -0.116 0.000 0.841 117 K HN -0.053 nan 8.250 nan 0.000 0.523 118 F N 1.439 121.389 119.950 -0.001 0.000 2.427 118 F HA 0.197 4.731 4.527 0.012 0.000 0.346 118 F C 0.974 176.793 175.800 0.032 0.000 1.120 118 F CA -2.197 55.828 58.000 0.041 0.000 1.033 118 F CB 1.160 40.226 39.000 0.110 0.000 1.126 118 F HN -0.113 nan 8.300 nan 0.000 0.462 119 S N 0.760 116.582 115.700 0.204 0.000 2.617 119 S HA 0.078 4.555 4.470 0.013 0.000 0.259 119 S C 1.114 175.791 174.600 0.128 0.000 1.301 119 S CA -0.067 58.201 58.200 0.114 0.000 0.984 119 S CB 1.239 64.479 63.200 0.067 0.000 0.954 119 S HN 0.530 nan 8.310 nan 0.000 0.572 120 E N -0.264 119.985 120.200 0.081 0.000 2.150 120 E HA -0.113 4.245 4.350 0.013 0.000 0.193 120 E C 1.947 178.622 176.600 0.125 0.000 0.985 120 E CA 1.398 57.854 56.400 0.093 0.000 0.814 120 E CB -0.567 29.156 29.700 0.038 0.000 0.752 120 E HN 0.810 nan 8.360 nan 0.000 0.466 121 E N -0.025 120.216 120.200 0.067 0.000 2.047 121 E HA -0.215 4.143 4.350 0.013 0.000 0.191 121 E C 1.826 178.420 176.600 -0.011 0.000 0.987 121 E CA 1.474 57.893 56.400 0.032 0.000 0.799 121 E CB -0.160 29.549 29.700 0.015 0.000 0.752 121 E HN 0.356 nan 8.360 nan 0.000 0.449 122 D N 0.313 120.688 120.400 -0.042 0.000 2.116 122 D HA -0.208 4.440 4.640 0.013 0.000 0.193 122 D C 1.746 177.864 176.300 -0.302 0.000 0.998 122 D CA 1.042 54.914 54.000 -0.213 0.000 0.836 122 D CB -0.577 40.049 40.800 -0.291 0.000 0.951 122 D HN 0.226 nan 8.370 nan 0.000 0.449 123 F N 1.858 121.661 119.950 -0.246 0.000 2.126 123 F HA -0.255 4.279 4.527 0.012 0.000 0.299 123 F C 2.464 178.207 175.800 -0.095 0.000 1.096 123 F CA 1.484 59.401 58.000 -0.139 0.000 1.255 123 F CB -0.034 38.991 39.000 0.042 0.000 0.997 123 F HN -0.221 nan 8.300 nan 0.000 0.479 124 K N -0.197 120.219 120.400 0.026 0.000 2.026 124 K HA -0.102 4.226 4.320 0.013 0.000 0.208 124 K C 2.107 178.633 176.600 -0.122 0.000 1.048 124 K CA 1.298 57.565 56.287 -0.034 0.000 0.929 124 K CB -1.135 31.390 32.500 0.042 0.000 0.713 124 K HN 0.307 nan 8.250 nan 0.000 0.439 125 V N 0.565 120.403 119.914 -0.125 0.000 2.343 125 V HA -0.196 3.931 4.120 0.013 0.000 0.247 125 V C 2.288 178.291 176.094 -0.152 0.000 1.051 125 V CA 1.858 64.086 62.300 -0.120 0.000 1.036 125 V CB -0.495 31.261 31.823 -0.112 0.000 0.654 125 V HN 0.215 nan 8.190 nan 0.000 0.451 126 V N -0.616 119.146 119.914 -0.253 0.000 2.379 126 V HA -0.207 3.921 4.120 0.013 0.000 0.245 126 V C 2.660 178.649 176.094 -0.175 0.000 1.044 126 V CA 2.124 64.285 62.300 -0.231 0.000 1.036 126 V CB -0.439 31.146 31.823 -0.396 0.000 0.664 126 V HN 0.601 nan 8.190 nan 0.000 0.453 127 S N -0.275 115.226 115.700 -0.331 0.000 2.365 127 S HA -0.291 4.187 4.470 0.013 0.000 0.225 127 S C 1.980 176.550 174.600 -0.049 0.000 1.039 127 S CA 2.243 60.277 58.200 -0.277 0.000 1.033 127 S CB -0.274 62.597 63.200 -0.547 0.000 0.887 127 S HN 0.707 nan 8.310 nan 0.000 0.447 128 E N -0.285 119.875 120.200 -0.065 0.000 2.110 128 E HA -0.072 4.285 4.350 0.013 0.000 0.193 128 E C 2.172 178.775 176.600 0.004 0.000 0.988 128 E CA 0.934 57.322 56.400 -0.019 0.000 0.804 128 E CB -0.486 29.197 29.700 -0.029 0.000 0.745 128 E HN 0.673 nan 8.360 nan 0.000 0.458 129 G N 0.212 109.019 108.800 0.012 0.000 2.430 129 G HA2 -0.227 3.741 3.960 0.013 0.000 0.216 129 G HA3 -0.227 3.741 3.960 0.013 0.000 0.216 129 G C 1.293 176.237 174.900 0.073 0.000 1.146 129 G CA 0.071 45.188 45.100 0.029 0.000 0.793 129 G HN 0.212 nan 8.290 nan 0.000 0.537 130 F N 2.254 122.178 119.950 -0.044 0.000 2.113 130 F HA -0.023 4.511 4.527 0.011 0.000 0.297 130 F C 2.392 178.185 175.800 -0.012 0.000 1.103 130 F CA 1.456 59.444 58.000 -0.020 0.000 1.248 130 F CB -0.114 38.871 39.000 -0.025 0.000 0.999 130 F HN 0.025 nan 8.300 nan 0.000 0.475 131 N N 0.589 119.301 118.700 0.021 0.000 2.104 131 N HA -0.170 4.578 4.740 0.013 0.000 0.190 131 N C 1.148 176.592 175.510 -0.110 0.000 1.024 131 N CA 0.798 53.809 53.050 -0.064 0.000 0.853 131 N CB -0.603 37.899 38.487 0.025 0.000 1.008 131 N HN 0.187 nan 8.380 nan 0.000 0.424 135 E N 1.802 121.932 120.200 -0.116 0.000 2.048 135 E HA -0.301 4.057 4.350 0.013 0.000 0.202 135 E C 1.993 178.559 176.600 -0.056 0.000 1.021 135 E CA 2.539 58.899 56.400 -0.067 0.000 0.825 135 E CB -0.139 29.530 29.700 -0.052 0.000 0.756 135 E HN 0.628 nan 8.360 nan 0.000 0.454 136 A N 1.043 123.827 122.820 -0.061 0.000 1.902 136 A HA -0.107 4.221 4.320 0.013 0.000 0.217 136 A C 2.280 179.837 177.584 -0.045 0.000 1.181 136 A CA 1.337 53.346 52.037 -0.046 0.000 0.623 136 A CB -0.586 18.387 19.000 -0.044 0.000 0.818 136 A HN 0.374 nan 8.150 nan 0.000 0.443 137 L N -0.177 121.012 121.223 -0.056 0.000 2.478 137 L HA -0.022 4.326 4.340 0.013 0.000 0.223 137 L C 1.980 178.826 176.870 -0.040 0.000 1.140 137 L CA 0.760 55.571 54.840 -0.048 0.000 0.842 137 L CB -0.153 41.872 42.059 -0.056 0.000 0.953 137 L HN 0.268 nan 8.230 nan 0.000 0.452 138 S N -0.686 114.990 115.700 -0.040 0.000 2.528 138 S HA 0.050 4.528 4.470 0.013 0.000 0.219 138 S C 1.888 176.474 174.600 -0.023 0.000 0.985 138 S CA 0.072 58.254 58.200 -0.029 0.000 0.914 138 S CB 0.126 63.310 63.200 -0.027 0.000 0.776 138 S HN 0.357 nan 8.310 nan 0.000 0.526 139 R N 1.819 122.305 120.500 -0.024 0.000 2.088 139 R HA -0.008 4.340 4.340 0.013 0.000 0.232 139 R C 1.236 177.526 176.300 -0.016 0.000 1.136 139 R CA 0.947 57.036 56.100 -0.019 0.000 0.926 139 R CB -0.344 29.944 30.300 -0.019 0.000 0.837 139 R HN 0.447 nan 8.270 nan 0.000 0.429 140 E N 0.000 120.190 120.200 -0.017 0.000 2.725 140 E HA 0.000 4.358 4.350 0.013 0.000 0.291 140 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 140 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440