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 1nej_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.011 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 2.653 123.890 121.223 0.023 0.000 2.312 2 L HA 0.671 5.011 4.340 -0.000 0.000 0.281 2 L C 0.845 177.732 176.870 0.027 0.000 1.070 2 L CA 0.543 55.406 54.840 0.038 0.000 0.805 2 L CB 1.782 43.883 42.059 0.070 0.000 1.174 2 L HN 0.858 nan 8.230 nan 0.000 0.434 3 S N 3.332 119.047 115.700 0.024 0.000 2.585 3 S HA 0.239 4.709 4.470 -0.000 0.000 0.273 3 S C -1.624 172.987 174.600 0.018 0.000 1.339 3 S CA -0.894 57.315 58.200 0.016 0.000 1.028 3 S CB 0.820 64.028 63.200 0.012 0.000 0.906 3 S HN 0.467 nan 8.310 nan 0.000 0.528 4 P HA -0.020 nan 4.420 nan 0.000 0.218 4 P C 1.163 178.470 177.300 0.011 0.000 1.148 4 P CA 1.389 64.497 63.100 0.013 0.000 0.822 4 P CB -0.015 31.691 31.700 0.010 0.000 0.784 5 A N -0.181 122.644 122.820 0.009 0.000 1.933 5 A HA -0.208 4.111 4.320 -0.000 0.000 0.218 5 A C 1.936 179.523 177.584 0.005 0.000 1.175 5 A CA 1.935 53.976 52.037 0.006 0.000 0.628 5 A CB -1.249 17.753 19.000 0.004 0.000 0.814 5 A HN 0.092 nan 8.150 nan 0.000 0.444 6 D N -0.150 120.256 120.400 0.010 0.000 2.097 6 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 6 D C 1.853 178.153 176.300 -0.001 0.000 0.984 6 D CA 1.285 55.293 54.000 0.012 0.000 0.826 6 D CB -0.317 40.502 40.800 0.031 0.000 0.973 6 D HN 0.443 nan 8.370 nan 0.000 0.460 7 K N -0.022 120.382 120.400 0.007 0.000 2.152 7 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 7 K C 2.134 178.717 176.600 -0.027 0.000 1.048 7 K CA 1.586 57.868 56.287 -0.008 0.000 0.933 7 K CB -0.055 32.456 32.500 0.018 0.000 0.721 7 K HN 0.295 nan 8.250 nan 0.000 0.447 8 T N -2.152 112.396 114.554 -0.011 0.000 2.894 8 T HA -0.021 4.329 4.350 -0.000 0.000 0.258 8 T C 1.589 176.285 174.700 -0.007 0.000 1.043 8 T CA 0.869 62.966 62.100 -0.005 0.000 1.141 8 T CB -0.281 68.589 68.868 0.004 0.000 0.873 8 T HN 0.187 nan 8.240 nan 0.000 0.449 9 N N 1.000 119.695 118.700 -0.009 0.000 2.104 9 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 9 N C 1.866 177.370 175.510 -0.009 0.000 1.024 9 N CA 1.366 54.415 53.050 -0.002 0.000 0.853 9 N CB -0.244 38.241 38.487 -0.003 0.000 1.008 9 N HN 0.222 nan 8.380 nan 0.000 0.424 10 V N 1.545 121.420 119.914 -0.065 0.000 2.427 10 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 10 V C 2.059 178.102 176.094 -0.084 0.000 1.051 10 V CA 1.505 63.714 62.300 -0.151 0.000 1.048 10 V CB -0.334 31.230 31.823 -0.432 0.000 0.666 10 V HN 0.241 nan 8.190 nan 0.000 0.456 11 K N 0.298 120.661 120.400 -0.062 0.000 2.097 11 K HA -0.058 4.261 4.320 -0.000 0.000 0.205 11 K C 2.170 178.805 176.600 0.058 0.000 1.050 11 K CA 1.420 57.713 56.287 0.009 0.000 0.938 11 K CB -0.290 32.211 32.500 0.003 0.000 0.718 11 K HN 0.478 nan 8.250 nan 0.000 0.442 12 A N 0.627 123.473 122.820 0.045 0.000 2.072 12 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 12 A C 2.090 179.720 177.584 0.077 0.000 1.156 12 A CA 1.227 53.296 52.037 0.052 0.000 0.701 12 A CB -0.141 18.882 19.000 0.037 0.000 0.816 12 A HN 0.289 nan 8.150 nan 0.000 0.458 13 A N -1.697 121.187 122.820 0.107 0.000 1.901 13 A HA 0.018 4.338 4.320 -0.000 0.000 0.210 13 A C 2.006 179.722 177.584 0.219 0.000 1.208 13 A CA 0.776 52.906 52.037 0.155 0.000 0.644 13 A CB -0.751 18.350 19.000 0.168 0.000 0.863 13 A HN 0.760 nan 8.150 nan 0.000 0.454 14 W N 1.195 122.494 121.300 -0.002 0.000 2.595 14 W HA 0.018 4.678 4.660 -0.000 0.000 0.257 14 W C 1.182 177.702 176.519 0.003 0.000 1.267 14 W CA 0.884 58.230 57.345 0.001 0.000 1.300 14 W CB 0.160 29.582 29.460 -0.064 0.000 1.120 14 W HN 0.359 nan 8.180 nan 0.000 0.618 15 G N 1.122 109.988 108.800 0.111 0.000 3.496 15 G HA2 0.018 3.978 3.960 -0.000 0.000 0.273 15 G HA3 0.018 3.978 3.960 -0.000 0.000 0.273 15 G C 0.663 175.562 174.900 -0.002 0.000 1.279 15 G CA -0.064 45.052 45.100 0.025 0.000 1.041 15 G HN 0.062 nan 8.290 nan 0.000 0.539 16 K N -0.989 119.401 120.400 -0.016 0.000 2.585 16 K HA 0.258 4.578 4.320 -0.000 0.000 0.210 16 K C 1.748 178.337 176.600 -0.018 0.000 1.294 16 K CA -0.004 56.286 56.287 0.006 0.000 1.025 16 K CB 0.562 33.097 32.500 0.059 0.000 1.076 16 K HN 0.048 nan 8.250 nan 0.000 0.613 17 V N 0.023 119.850 119.914 -0.145 0.000 2.407 17 V HA 0.124 4.244 4.120 -0.000 0.000 0.245 17 V C 1.316 177.216 176.094 -0.323 0.000 1.041 17 V CA 1.560 63.681 62.300 -0.298 0.000 1.040 17 V CB -0.629 30.777 31.823 -0.695 0.000 0.671 17 V HN 0.585 nan 8.190 nan 0.000 0.455 18 G N -0.007 108.622 108.800 -0.285 0.000 2.562 18 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.250 18 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.250 18 G C 0.705 175.411 174.900 -0.323 0.000 1.269 18 G CA 0.065 45.018 45.100 -0.246 0.000 0.919 18 G HN 1.140 nan 8.290 nan 0.000 0.574 19 A N -0.992 121.621 122.820 -0.345 0.000 2.252 19 A HA 0.291 4.611 4.320 -0.000 0.000 0.207 19 A C 1.420 178.766 177.584 -0.397 0.000 1.194 19 A CA 1.500 53.338 52.037 -0.332 0.000 0.809 19 A CB -0.442 18.381 19.000 -0.295 0.000 0.814 19 A HN 0.689 nan 8.150 nan 0.000 0.482 20 H N -0.525 118.320 119.070 -0.376 0.000 2.536 20 H HA 0.294 4.850 4.556 -0.000 0.000 0.276 20 H C 2.049 176.962 175.328 -0.692 0.000 1.019 20 H CA 0.438 56.175 56.048 -0.517 0.000 1.159 20 H CB -0.188 29.149 29.762 -0.708 0.000 1.373 20 H HN 0.565 nan 8.280 nan 0.000 0.584 21 A N 0.506 123.077 122.820 -0.414 0.000 1.865 21 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 21 A C 2.754 180.275 177.584 -0.105 0.000 1.191 21 A CA 1.719 53.559 52.037 -0.328 0.000 0.623 21 A CB -1.016 17.856 19.000 -0.215 0.000 0.826 21 A HN 0.464 nan 8.150 nan 0.000 0.444 22 G N -1.017 107.752 108.800 -0.051 0.000 2.443 22 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 22 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 22 G C 1.478 176.418 174.900 0.067 0.000 1.131 22 G CA 1.028 46.146 45.100 0.029 0.000 0.775 22 G HN 0.667 nan 8.290 nan 0.000 0.547 23 E N -0.668 119.577 120.200 0.075 0.000 2.046 23 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 23 E C 2.074 178.817 176.600 0.237 0.000 0.982 23 E CA 0.567 57.070 56.400 0.172 0.000 0.800 23 E CB -0.107 29.744 29.700 0.251 0.000 0.756 23 E HN 0.429 nan 8.360 nan 0.000 0.449 24 Y N 0.238 120.507 120.300 -0.052 0.000 2.133 24 Y HA -0.027 4.523 4.550 -0.000 0.000 0.287 24 Y C 2.560 178.416 175.900 -0.074 0.000 1.134 24 Y CA 1.150 59.161 58.100 -0.148 0.000 1.133 24 Y CB -1.319 37.045 38.460 -0.160 0.000 0.987 24 Y HN 0.160 nan 8.280 nan 0.000 0.502 25 G N -0.512 108.394 108.800 0.177 0.000 2.462 25 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 25 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 25 G C 1.891 176.825 174.900 0.057 0.000 1.121 25 G CA 1.146 46.318 45.100 0.120 0.000 0.758 25 G HN 0.481 nan 8.290 nan 0.000 0.559 26 A N 0.463 123.329 122.820 0.077 0.000 1.872 26 A HA 0.082 4.401 4.320 -0.000 0.000 0.214 26 A C 2.119 179.722 177.584 0.031 0.000 1.187 26 A CA 1.789 53.872 52.037 0.078 0.000 0.614 26 A CB -0.388 18.676 19.000 0.107 0.000 0.826 26 A HN 0.423 nan 8.150 nan 0.000 0.442 27 E N -0.085 120.116 120.200 0.002 0.000 2.077 27 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 27 E C 2.166 178.691 176.600 -0.126 0.000 0.989 27 E CA 0.987 57.343 56.400 -0.074 0.000 0.800 27 E CB -0.218 29.392 29.700 -0.151 0.000 0.746 27 E HN 0.533 nan 8.360 nan 0.000 0.452 28 A N 1.349 124.096 122.820 -0.122 0.000 1.877 28 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 28 A C 2.195 179.654 177.584 -0.209 0.000 1.186 28 A CA 0.963 52.911 52.037 -0.149 0.000 0.620 28 A CB -0.632 18.312 19.000 -0.092 0.000 0.822 28 A HN 0.302 nan 8.150 nan 0.000 0.443 29 L N -0.398 120.702 121.223 -0.206 0.000 2.042 29 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 29 L C 2.559 179.159 176.870 -0.451 0.000 1.076 29 L CA 2.355 56.963 54.840 -0.386 0.000 0.749 29 L CB -1.107 40.861 42.059 -0.151 0.000 0.893 29 L HN 0.644 nan 8.230 nan 0.000 0.432 30 E N -0.070 120.055 120.200 -0.124 0.000 2.047 30 E HA -0.219 4.130 4.350 -0.000 0.000 0.191 30 E C 2.267 178.807 176.600 -0.099 0.000 0.987 30 E CA 0.902 57.300 56.400 -0.003 0.000 0.799 30 E CB 0.111 29.801 29.700 -0.016 0.000 0.752 30 E HN 0.367 nan 8.360 nan 0.000 0.449 31 R N 0.024 120.422 120.500 -0.169 0.000 2.105 31 R HA -0.137 4.202 4.340 -0.000 0.000 0.239 31 R C 2.478 178.632 176.300 -0.243 0.000 1.135 31 R CA 1.638 57.617 56.100 -0.202 0.000 0.967 31 R CB -0.281 29.892 30.300 -0.211 0.000 0.861 31 R HN 0.333 nan 8.270 nan 0.000 0.442 32 M N -0.151 119.294 119.600 -0.259 0.000 2.099 32 M HA -0.120 4.359 4.480 -0.000 0.000 0.262 32 M C 1.235 177.453 176.300 -0.136 0.000 1.067 32 M CA 1.718 56.908 55.300 -0.183 0.000 1.124 32 M CB 0.056 32.484 32.600 -0.287 0.000 1.353 32 M HN 0.022 nan 8.290 nan 0.000 0.410 33 F N 0.135 120.073 119.950 -0.021 0.000 2.293 33 F HA -0.153 4.373 4.527 -0.000 0.000 0.300 33 F C 2.159 177.932 175.800 -0.044 0.000 1.086 33 F CA 0.764 58.760 58.000 -0.006 0.000 1.375 33 F CB -0.870 38.111 39.000 -0.030 0.000 1.045 33 F HN 0.149 nan 8.300 nan 0.000 0.516 34 L N -0.867 120.388 121.223 0.054 0.000 2.049 34 L HA -0.114 4.225 4.340 -0.000 0.000 0.203 34 L C 2.341 179.120 176.870 -0.152 0.000 1.074 34 L CA 1.544 56.358 54.840 -0.043 0.000 0.749 34 L CB -1.159 40.847 42.059 -0.088 0.000 0.907 34 L HN 0.090 nan 8.230 nan 0.000 0.439 35 S N -0.522 114.960 115.700 -0.364 0.000 2.387 35 S HA -0.022 4.448 4.470 -0.000 0.000 0.226 35 S C 0.353 174.529 174.600 -0.706 0.000 1.026 35 S CA 0.654 58.447 58.200 -0.678 0.000 0.972 35 S CB -0.089 62.425 63.200 -1.144 0.000 0.814 35 S HN 0.251 nan 8.310 nan 0.000 0.477 36 F N 1.702 121.680 119.950 0.047 0.000 2.453 36 F HA 0.386 4.913 4.527 -0.000 0.000 0.358 36 F C -2.015 173.852 175.800 0.112 0.000 1.129 36 F CA -2.952 55.087 58.000 0.065 0.000 1.200 36 F CB 0.693 39.720 39.000 0.045 0.000 1.431 36 F HN -0.036 nan 8.300 nan 0.000 0.503 37 P HA -0.163 nan 4.420 nan 0.000 0.227 37 P C 1.184 178.620 177.300 0.228 0.000 1.145 37 P CA 1.366 64.583 63.100 0.195 0.000 0.769 37 P CB -0.185 31.589 31.700 0.123 0.000 0.769 38 T N -3.531 111.176 114.554 0.254 0.000 3.014 38 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 38 T C 1.800 176.710 174.700 0.350 0.000 1.078 38 T CA 1.505 63.756 62.100 0.251 0.000 1.135 38 T CB -1.545 67.449 68.868 0.210 0.000 0.895 38 T HN 0.217 nan 8.240 nan 0.000 0.480 39 T N 0.244 115.033 114.554 0.392 0.000 3.007 39 T HA 0.058 4.408 4.350 -0.000 0.000 0.270 39 T C 1.771 176.908 174.700 0.728 0.000 1.107 39 T CA 0.625 63.011 62.100 0.477 0.000 1.118 39 T CB -0.461 68.603 68.868 0.326 0.000 0.889 39 T HN 0.405 nan 8.240 nan 0.000 0.506 40 K N 1.277 122.012 120.400 0.559 0.000 2.148 40 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 40 K C 2.616 179.396 176.600 0.301 0.000 1.050 40 K CA 1.643 58.130 56.287 0.333 0.000 0.942 40 K CB -0.435 32.150 32.500 0.142 0.000 0.724 40 K HN 0.646 nan 8.250 nan 0.000 0.446 41 T N -1.894 112.821 114.554 0.267 0.000 3.098 41 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 41 T C 1.407 176.095 174.700 -0.020 0.000 1.145 41 T CA 0.842 63.004 62.100 0.103 0.000 1.092 41 T CB -0.271 68.615 68.868 0.030 0.000 0.908 41 T HN 0.190 nan 8.240 nan 0.000 0.526 42 Y N -0.070 120.272 120.300 0.070 0.000 2.510 42 Y HA 0.412 4.961 4.550 -0.000 0.000 0.273 42 Y C 0.316 175.983 175.900 -0.388 0.000 1.119 42 Y CA -0.555 57.446 58.100 -0.164 0.000 1.286 42 Y CB 0.438 38.743 38.460 -0.260 0.000 1.061 42 Y HN 0.236 nan 8.280 nan 0.000 0.542 43 F N 1.208 121.209 119.950 0.085 0.000 2.449 43 F HA 0.343 4.870 4.527 -0.000 0.000 0.329 43 F C -1.961 173.825 175.800 -0.024 0.000 1.245 43 F CA -2.236 55.678 58.000 -0.144 0.000 1.193 43 F CB 0.858 39.560 39.000 -0.496 0.000 1.425 43 F HN -0.109 nan 8.300 nan 0.000 0.544 44 P HA -0.090 nan 4.420 nan 0.000 0.239 44 P C 0.732 178.182 177.300 0.250 0.000 1.188 44 P CA 1.001 64.221 63.100 0.200 0.000 0.794 44 P CB 0.007 31.787 31.700 0.133 0.000 0.937 45 H N -1.923 117.262 119.070 0.192 0.000 2.660 45 H HA 0.369 4.925 4.556 -0.000 0.000 0.310 45 H C -0.869 174.699 175.328 0.400 0.000 1.080 45 H CA -0.794 55.388 56.048 0.223 0.000 1.145 45 H CB -1.029 28.847 29.762 0.191 0.000 1.432 45 H HN -0.017 nan 8.280 nan 0.000 0.542 46 F N 0.924 120.766 119.950 -0.179 0.000 2.576 46 F HA 0.229 4.756 4.527 -0.000 0.000 0.313 46 F C -0.398 175.311 175.800 -0.152 0.000 1.078 46 F CA -1.570 56.302 58.000 -0.213 0.000 0.921 46 F CB 2.210 41.046 39.000 -0.273 0.000 1.232 46 F HN 0.016 nan 8.300 nan 0.000 0.459 47 D N 3.473 123.792 120.400 -0.136 0.000 2.441 47 D HA 0.279 4.918 4.640 -0.000 0.000 0.221 47 D C -0.229 176.013 176.300 -0.096 0.000 1.156 47 D CA 0.128 54.065 54.000 -0.106 0.000 0.896 47 D CB 0.289 41.011 40.800 -0.130 0.000 1.028 47 D HN 0.449 nan 8.370 nan 0.000 0.509 48 L N 2.775 123.939 121.223 -0.098 0.000 2.998 48 L HA 0.246 4.586 4.340 -0.000 0.000 0.234 48 L C 0.273 177.105 176.870 -0.062 0.000 1.350 48 L CA -0.295 54.445 54.840 -0.166 0.000 1.202 48 L CB -0.428 41.425 42.059 -0.344 0.000 1.583 48 L HN 0.184 nan 8.230 nan 0.000 0.456 49 S N -2.037 113.653 115.700 -0.016 0.000 2.722 49 S HA 0.368 4.838 4.470 -0.000 0.000 0.292 49 S C -0.385 174.277 174.600 0.104 0.000 1.135 49 S CA -0.657 57.563 58.200 0.033 0.000 1.003 49 S CB 1.370 64.576 63.200 0.011 0.000 1.067 49 S HN 0.287 nan 8.310 nan 0.000 0.546 50 H N -0.147 118.924 119.070 0.003 0.000 2.652 50 H HA 0.469 5.025 4.556 -0.000 0.000 0.349 50 H C 1.293 176.625 175.328 0.007 0.000 1.099 50 H CA 0.990 57.046 56.048 0.013 0.000 1.417 50 H CB 0.207 29.976 29.762 0.011 0.000 1.457 50 H HN 0.805 nan 8.280 nan 0.000 0.568 51 G N 2.807 111.637 108.800 0.049 0.000 2.363 51 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.238 51 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.238 51 G C 0.636 175.522 174.900 -0.022 0.000 1.062 51 G CA 0.589 45.607 45.100 -0.136 0.000 0.629 51 G HN 0.984 nan 8.290 nan 0.000 0.514 52 S N 1.404 117.103 115.700 -0.002 0.000 3.746 52 S HA 0.222 4.691 4.470 -0.000 0.000 0.446 52 S C 1.808 176.393 174.600 -0.025 0.000 1.133 52 S CA 0.969 59.154 58.200 -0.026 0.000 1.060 52 S CB 0.159 63.337 63.200 -0.037 0.000 0.729 52 S HN 1.887 nan 8.310 nan 0.000 0.510 53 A N 4.289 127.083 122.820 -0.044 0.000 2.259 53 A HA -0.075 4.245 4.320 -0.000 0.000 0.212 53 A C 1.995 179.545 177.584 -0.057 0.000 1.178 53 A CA 1.392 53.409 52.037 -0.033 0.000 0.734 53 A CB -0.301 18.678 19.000 -0.035 0.000 0.774 53 A HN 0.938 nan 8.150 nan 0.000 0.481 54 Q N -0.960 118.761 119.800 -0.132 0.000 2.107 54 Q HA -0.020 4.319 4.340 -0.000 0.000 0.195 54 Q C 1.866 177.791 176.000 -0.125 0.000 0.964 54 Q CA 1.239 56.873 55.803 -0.283 0.000 0.833 54 Q CB 0.005 28.390 28.738 -0.588 0.000 0.910 54 Q HN 0.376 nan 8.270 nan 0.000 0.465 55 V N 1.199 121.104 119.914 -0.015 0.000 2.515 55 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 55 V C 1.796 178.016 176.094 0.212 0.000 1.058 55 V CA 1.618 64.054 62.300 0.226 0.000 1.064 55 V CB -0.215 31.730 31.823 0.204 0.000 0.675 55 V HN 0.186 nan 8.190 nan 0.000 0.461 56 K N 0.518 120.993 120.400 0.125 0.000 2.305 56 K HA 0.084 4.404 4.320 -0.000 0.000 0.199 56 K C 1.925 178.593 176.600 0.114 0.000 1.047 56 K CA 0.915 57.269 56.287 0.112 0.000 0.976 56 K CB -0.572 31.974 32.500 0.076 0.000 0.765 56 K HN 0.460 nan 8.250 nan 0.000 0.474 57 G N -1.260 107.610 108.800 0.117 0.000 2.662 57 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.212 57 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.212 57 G C 1.310 176.351 174.900 0.236 0.000 1.141 57 G CA 0.173 45.348 45.100 0.125 0.000 0.797 57 G HN 0.277 nan 8.290 nan 0.000 0.531 58 H N 1.139 120.315 119.070 0.178 0.000 2.343 58 H HA 0.059 4.615 4.556 -0.000 0.000 0.303 58 H C 2.686 178.134 175.328 0.200 0.000 1.068 58 H CA 1.353 57.563 56.048 0.271 0.000 1.359 58 H CB -0.559 29.468 29.762 0.442 0.000 1.402 58 H HN 0.180 nan 8.280 nan 0.000 0.515 59 G N 0.158 109.067 108.800 0.181 0.000 2.527 59 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 59 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 59 G C 1.745 176.700 174.900 0.092 0.000 1.117 59 G CA 1.079 46.228 45.100 0.081 0.000 0.759 59 G HN 0.344 nan 8.290 nan 0.000 0.556 60 K N 0.984 121.453 120.400 0.114 0.000 2.005 60 K HA 0.086 4.406 4.320 -0.000 0.000 0.206 60 K C 2.431 179.101 176.600 0.116 0.000 1.044 60 K CA 1.188 57.536 56.287 0.103 0.000 0.942 60 K CB -0.319 32.241 32.500 0.099 0.000 0.727 60 K HN 0.214 nan 8.250 nan 0.000 0.439 61 K N 0.092 120.575 120.400 0.138 0.000 2.063 61 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 61 K C 2.035 178.704 176.600 0.115 0.000 1.048 61 K CA 1.532 57.907 56.287 0.147 0.000 0.928 61 K CB -0.332 32.298 32.500 0.218 0.000 0.713 61 K HN -0.047 nan 8.250 nan 0.000 0.442 62 V N 1.552 121.491 119.914 0.042 0.000 2.261 62 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 62 V C 2.349 178.514 176.094 0.118 0.000 1.047 62 V CA 2.152 64.460 62.300 0.013 0.000 1.015 62 V CB -0.641 31.107 31.823 -0.125 0.000 0.642 62 V HN 0.405 nan 8.190 nan 0.000 0.446 63 A N -0.681 122.250 122.820 0.185 0.000 2.119 63 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 63 A C 1.778 179.617 177.584 0.426 0.000 1.153 63 A CA 1.694 53.965 52.037 0.390 0.000 0.692 63 A CB -0.435 18.771 19.000 0.344 0.000 0.799 63 A HN 0.566 nan 8.150 nan 0.000 0.458 64 D N -0.567 119.982 120.400 0.250 0.000 2.271 64 D HA 0.197 4.836 4.640 -0.000 0.000 0.206 64 D C 2.081 178.503 176.300 0.203 0.000 0.967 64 D CA 1.034 55.166 54.000 0.220 0.000 0.867 64 D CB -0.078 40.812 40.800 0.149 0.000 0.960 64 D HN 0.365 nan 8.370 nan 0.000 0.509 65 A N 0.183 123.106 122.820 0.171 0.000 1.968 65 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 65 A C 2.067 179.721 177.584 0.117 0.000 1.169 65 A CA 0.642 52.761 52.037 0.137 0.000 0.638 65 A CB -0.503 18.576 19.000 0.131 0.000 0.812 65 A HN 0.200 nan 8.150 nan 0.000 0.446 66 L N -0.707 120.591 121.223 0.125 0.000 2.240 66 L HA -0.084 4.255 4.340 -0.000 0.000 0.211 66 L C 2.485 179.393 176.870 0.063 0.000 1.106 66 L CA 1.420 56.277 54.840 0.027 0.000 0.793 66 L CB -0.389 41.577 42.059 -0.156 0.000 0.927 66 L HN 0.345 nan 8.230 nan 0.000 0.446 67 T N -0.377 114.353 114.554 0.293 0.000 2.896 67 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 67 T C 1.683 176.530 174.700 0.245 0.000 1.050 67 T CA 1.288 63.630 62.100 0.402 0.000 1.140 67 T CB -0.261 68.894 68.868 0.479 0.000 0.877 67 T HN 0.460 nan 8.240 nan 0.000 0.457 68 N N 2.056 120.877 118.700 0.201 0.000 2.354 68 N HA 0.073 4.813 4.740 -0.000 0.000 0.179 68 N C 1.987 177.538 175.510 0.069 0.000 1.021 68 N CA 1.057 54.233 53.050 0.209 0.000 0.887 68 N CB -0.388 38.238 38.487 0.232 0.000 0.974 68 N HN 0.370 nan 8.380 nan 0.000 0.437 69 A N 1.196 124.047 122.820 0.052 0.000 1.898 69 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 69 A C 2.398 180.100 177.584 0.196 0.000 1.181 69 A CA 1.418 53.475 52.037 0.033 0.000 0.620 69 A CB -0.691 18.341 19.000 0.052 0.000 0.819 69 A HN 0.151 nan 8.150 nan 0.000 0.442 70 V N -0.221 119.817 119.914 0.207 0.000 2.667 70 V HA -0.131 3.988 4.120 -0.000 0.000 0.252 70 V C 2.829 178.978 176.094 0.092 0.000 1.065 70 V CA 1.430 63.745 62.300 0.026 0.000 1.083 70 V CB -1.293 30.388 31.823 -0.237 0.000 0.692 70 V HN 0.604 nan 8.190 nan 0.000 0.468 71 A N 1.071 124.000 122.820 0.182 0.000 1.821 71 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 71 A C 1.394 179.152 177.584 0.290 0.000 1.214 71 A CA 1.535 53.720 52.037 0.247 0.000 0.608 71 A CB -0.635 18.574 19.000 0.349 0.000 0.862 71 A HN 0.751 nan 8.150 nan 0.000 0.448 72 H N 0.283 119.391 119.070 0.064 0.000 2.702 72 H HA 0.465 5.021 4.556 -0.000 0.000 0.252 72 H C 0.877 176.243 175.328 0.064 0.000 1.493 72 H CA -0.287 55.792 56.048 0.051 0.000 1.273 72 H CB -0.982 28.803 29.762 0.037 0.000 1.537 72 H HN 0.140 nan 8.280 nan 0.000 0.547 73 V N 1.088 121.080 119.914 0.129 0.000 2.255 73 V HA -0.199 3.921 4.120 -0.000 0.000 0.243 73 V C 0.942 177.071 176.094 0.058 0.000 1.038 73 V CA 1.531 63.898 62.300 0.112 0.000 1.008 73 V CB -0.664 31.239 31.823 0.134 0.000 0.645 73 V HN 0.529 nan 8.190 nan 0.000 0.449 74 D N 0.104 120.540 120.400 0.060 0.000 2.644 74 D HA 0.166 4.806 4.640 -0.000 0.000 0.252 74 D C 0.353 176.666 176.300 0.022 0.000 1.254 74 D CA 0.828 54.847 54.000 0.032 0.000 0.884 74 D CB -0.152 40.668 40.800 0.033 0.000 1.034 74 D HN 0.647 nan 8.370 nan 0.000 0.473 75 D N -1.387 119.019 120.400 0.009 0.000 2.672 75 D HA 0.068 4.707 4.640 -0.000 0.000 0.321 75 D C 1.291 177.549 176.300 -0.069 0.000 1.496 75 D CA -0.201 53.796 54.000 -0.005 0.000 0.901 75 D CB -0.054 40.794 40.800 0.080 0.000 1.441 75 D HN -0.023 nan 8.370 nan 0.000 0.423 76 M N 0.336 119.879 119.600 -0.096 0.000 2.331 76 M HA -0.081 4.399 4.480 -0.000 0.000 0.260 76 M C -1.154 175.058 176.300 -0.147 0.000 1.072 76 M CA 1.639 56.860 55.300 -0.133 0.000 1.065 76 M CB -0.572 31.954 32.600 -0.124 0.000 1.392 76 M HN 0.082 nan 8.290 nan 0.000 0.427 77 P HA 0.013 nan 4.420 nan 0.000 0.228 77 P C 0.720 177.839 177.300 -0.301 0.000 1.166 77 P CA 0.968 63.783 63.100 -0.474 0.000 0.812 77 P CB -0.048 31.152 31.700 -0.834 0.000 0.857 78 N N -0.354 118.245 118.700 -0.167 0.000 2.207 78 N HA -0.080 4.660 4.740 -0.000 0.000 0.182 78 N C 1.697 177.214 175.510 0.012 0.000 1.020 78 N CA 0.878 53.897 53.050 -0.052 0.000 0.858 78 N CB -0.221 38.251 38.487 -0.026 0.000 0.991 78 N HN -0.110 nan 8.380 nan 0.000 0.427 79 A N 1.245 124.052 122.820 -0.022 0.000 1.858 79 A HA -0.054 4.265 4.320 -0.000 0.000 0.216 79 A C 1.734 179.319 177.584 0.001 0.000 1.190 79 A CA 1.025 53.036 52.037 -0.044 0.000 0.617 79 A CB -0.710 18.080 19.000 -0.351 0.000 0.827 79 A HN 0.342 nan 8.150 nan 0.000 0.443 80 L N 0.233 121.462 121.223 0.011 0.000 2.688 80 L HA 0.103 4.443 4.340 -0.000 0.000 0.234 80 L C 1.767 178.725 176.870 0.146 0.000 1.192 80 L CA -0.027 54.858 54.840 0.076 0.000 0.984 80 L CB -0.150 41.950 42.059 0.067 0.000 1.232 80 L HN 0.196 nan 8.230 nan 0.000 0.465 81 S N 0.964 116.758 115.700 0.157 0.000 2.419 81 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 81 S C 2.210 176.863 174.600 0.089 0.000 1.019 81 S CA 1.479 59.794 58.200 0.193 0.000 0.982 81 S CB 0.023 63.325 63.200 0.171 0.000 0.789 81 S HN 0.629 nan 8.310 nan 0.000 0.490 82 A N 0.856 123.716 122.820 0.066 0.000 1.935 82 A HA 0.220 4.540 4.320 -0.000 0.000 0.214 82 A C 1.999 179.586 177.584 0.004 0.000 1.178 82 A CA 0.565 52.620 52.037 0.029 0.000 0.640 82 A CB -0.391 18.632 19.000 0.038 0.000 0.825 82 A HN 0.440 nan 8.150 nan 0.000 0.447 83 L N -0.869 120.378 121.223 0.040 0.000 2.156 83 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 83 L C 2.790 179.686 176.870 0.044 0.000 1.095 83 L CA 1.317 56.175 54.840 0.029 0.000 0.770 83 L CB -0.292 41.880 42.059 0.188 0.000 0.914 83 L HN 0.442 nan 8.230 nan 0.000 0.439 84 S N -0.313 115.427 115.700 0.066 0.000 2.406 84 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 84 S C 1.561 176.122 174.600 -0.065 0.000 1.020 84 S CA 1.479 59.670 58.200 -0.016 0.000 0.965 84 S CB -0.132 62.970 63.200 -0.164 0.000 0.798 84 S HN 0.426 nan 8.310 nan 0.000 0.488 85 D N 0.056 120.420 120.400 -0.060 0.000 2.269 85 D HA 0.057 4.697 4.640 -0.000 0.000 0.208 85 D C 1.804 178.093 176.300 -0.018 0.000 0.963 85 D CA 0.541 54.511 54.000 -0.049 0.000 0.864 85 D CB 0.083 40.837 40.800 -0.076 0.000 0.936 85 D HN 0.333 nan 8.370 nan 0.000 0.505 86 L N -0.832 120.339 121.223 -0.088 0.000 2.115 86 L HA -0.021 4.318 4.340 -0.000 0.000 0.200 86 L C 1.909 178.715 176.870 -0.108 0.000 1.094 86 L CA 0.896 55.642 54.840 -0.157 0.000 0.769 86 L CB -0.287 41.569 42.059 -0.338 0.000 0.931 86 L HN 0.165 nan 8.230 nan 0.000 0.455 87 H N -0.720 118.404 119.070 0.091 0.000 2.293 87 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 87 H C 2.082 177.451 175.328 0.068 0.000 1.082 87 H CA 1.440 57.568 56.048 0.133 0.000 1.308 87 H CB -0.085 29.829 29.762 0.253 0.000 1.375 87 H HN 0.455 nan 8.280 nan 0.000 0.495 88 A N 0.222 123.113 122.820 0.117 0.000 1.835 88 A HA -0.149 4.171 4.320 -0.000 0.000 0.213 88 A C 1.973 179.557 177.584 0.000 0.000 1.210 88 A CA 1.602 53.643 52.037 0.007 0.000 0.605 88 A CB -0.832 18.118 19.000 -0.083 0.000 0.860 88 A HN 0.433 nan 8.150 nan 0.000 0.447 89 H N -0.914 118.118 119.070 -0.064 0.000 2.326 89 H HA -0.009 4.547 4.556 -0.000 0.000 0.301 89 H C 2.062 177.369 175.328 -0.035 0.000 1.081 89 H CA 2.219 58.232 56.048 -0.058 0.000 1.334 89 H CB 0.145 29.863 29.762 -0.073 0.000 1.385 89 H HN 0.348 nan 8.280 nan 0.000 0.504 90 K N -0.363 120.092 120.400 0.092 0.000 2.108 90 K HA 0.131 4.450 4.320 -0.000 0.000 0.204 90 K C 2.132 178.742 176.600 0.016 0.000 1.036 90 K CA 0.569 56.880 56.287 0.040 0.000 0.965 90 K CB -0.128 32.384 32.500 0.020 0.000 0.804 90 K HN 0.116 nan 8.250 nan 0.000 0.454 91 L N 0.511 121.757 121.223 0.038 0.000 2.141 91 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 91 L C -0.067 176.874 176.870 0.119 0.000 1.094 91 L CA 0.488 55.373 54.840 0.076 0.000 0.763 91 L CB -0.210 41.933 42.059 0.140 0.000 0.908 91 L HN 0.255 nan 8.230 nan 0.000 0.437 92 R N -0.209 120.356 120.500 0.108 0.000 3.152 92 R HA -0.126 4.214 4.340 -0.000 0.000 0.252 92 R C -0.816 175.608 176.300 0.206 0.000 0.930 92 R CA -0.182 55.975 56.100 0.095 0.000 0.642 92 R CB -2.129 28.186 30.300 0.024 0.000 1.205 92 R HN 0.064 nan 8.270 nan 0.000 0.452 93 V N 0.879 120.951 119.914 0.263 0.000 2.488 93 V HA 0.059 4.179 4.120 -0.000 0.000 0.277 93 V C 1.011 177.221 176.094 0.193 0.000 1.046 93 V CA -0.415 62.065 62.300 0.300 0.000 0.986 93 V CB 1.356 33.345 31.823 0.277 0.000 0.989 93 V HN 0.210 nan 8.190 nan 0.000 0.475 94 D N 6.709 127.224 120.400 0.192 0.000 2.401 94 D HA 0.118 4.758 4.640 -0.000 0.000 0.254 94 D C -1.589 174.777 176.300 0.109 0.000 1.192 94 D CA -1.695 52.376 54.000 0.118 0.000 0.885 94 D CB 1.928 42.810 40.800 0.137 0.000 1.147 94 D HN 0.280 nan 8.370 nan 0.000 0.478 95 P HA -0.139 nan 4.420 nan 0.000 0.226 95 P C 1.410 178.758 177.300 0.079 0.000 1.146 95 P CA 0.239 63.370 63.100 0.052 0.000 0.773 95 P CB 0.321 31.972 31.700 -0.082 0.000 0.772 96 V N -0.033 119.897 119.914 0.026 0.000 2.515 96 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 96 V C 1.829 177.878 176.094 -0.075 0.000 1.058 96 V CA 1.908 64.187 62.300 -0.035 0.000 1.064 96 V CB -0.878 30.916 31.823 -0.048 0.000 0.675 96 V HN 0.110 nan 8.190 nan 0.000 0.461 97 N N -0.215 118.447 118.700 -0.063 0.000 2.309 97 N HA -0.108 4.632 4.740 -0.000 0.000 0.182 97 N C 1.547 176.919 175.510 -0.230 0.000 1.018 97 N CA 1.593 54.528 53.050 -0.191 0.000 0.876 97 N CB -0.371 37.912 38.487 -0.341 0.000 0.972 97 N HN 0.562 nan 8.380 nan 0.000 0.434 98 F N 1.391 121.224 119.950 -0.194 0.000 2.456 98 F HA 0.094 4.621 4.527 -0.000 0.000 0.298 98 F C 2.176 177.889 175.800 -0.145 0.000 1.104 98 F CA 0.645 58.537 58.000 -0.179 0.000 1.435 98 F CB 0.195 39.087 39.000 -0.181 0.000 1.078 98 F HN -0.073 nan 8.300 nan 0.000 0.546 99 K N 0.083 120.497 120.400 0.024 0.000 2.076 99 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 99 K C 1.982 178.540 176.600 -0.070 0.000 1.051 99 K CA 0.933 57.203 56.287 -0.029 0.000 0.949 99 K CB -0.250 32.208 32.500 -0.069 0.000 0.726 99 K HN 0.245 nan 8.250 nan 0.000 0.443 100 L N 0.730 121.841 121.223 -0.187 0.000 1.994 100 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 100 L C 2.451 179.298 176.870 -0.038 0.000 1.071 100 L CA 0.807 55.466 54.840 -0.300 0.000 0.745 100 L CB -0.472 41.232 42.059 -0.592 0.000 0.892 100 L HN 0.153 nan 8.230 nan 0.000 0.431 101 L N -0.689 120.469 121.223 -0.107 0.000 2.093 101 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 101 L C 2.583 179.416 176.870 -0.062 0.000 1.085 101 L CA 1.624 56.392 54.840 -0.120 0.000 0.755 101 L CB -0.391 41.514 42.059 -0.256 0.000 0.904 101 L HN 0.081 nan 8.230 nan 0.000 0.435 102 S N -1.442 114.240 115.700 -0.030 0.000 2.382 102 S HA -0.244 4.226 4.470 -0.000 0.000 0.228 102 S C 1.911 176.551 174.600 0.067 0.000 1.027 102 S CA 1.300 59.508 58.200 0.014 0.000 0.991 102 S CB -0.556 62.661 63.200 0.028 0.000 0.823 102 S HN 0.729 nan 8.310 nan 0.000 0.469 103 H N 0.966 120.034 119.070 -0.002 0.000 2.293 103 H HA -0.040 4.516 4.556 -0.000 0.000 0.300 103 H C 2.156 177.506 175.328 0.037 0.000 1.082 103 H CA 1.660 57.731 56.048 0.038 0.000 1.308 103 H CB -0.968 28.834 29.762 0.066 0.000 1.375 103 H HN 0.355 nan 8.280 nan 0.000 0.495 104 C N 0.513 119.732 119.300 -0.136 0.000 2.425 104 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 104 C C 2.922 177.799 174.990 -0.189 0.000 1.280 104 C CA 0.652 59.537 59.018 -0.222 0.000 1.744 104 C CB -1.101 26.572 27.740 -0.111 0.000 1.989 104 C HN 0.559 nan 8.230 nan 0.000 0.491 105 L N 0.327 121.489 121.223 -0.102 0.000 2.141 105 L HA -0.040 4.299 4.340 -0.000 0.000 0.209 105 L C 2.229 179.059 176.870 -0.066 0.000 1.094 105 L CA 1.746 56.557 54.840 -0.048 0.000 0.763 105 L CB -1.061 41.006 42.059 0.013 0.000 0.908 105 L HN 0.420 nan 8.230 nan 0.000 0.437 106 L N -1.995 119.176 121.223 -0.087 0.000 2.179 106 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 106 L C 2.417 179.091 176.870 -0.328 0.000 1.096 106 L CA 0.215 54.990 54.840 -0.108 0.000 0.779 106 L CB -0.272 41.774 42.059 -0.021 0.000 0.922 106 L HN -0.018 nan 8.230 nan 0.000 0.443 107 V N -0.570 119.159 119.914 -0.309 0.000 2.358 107 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 107 V C 2.537 178.410 176.094 -0.369 0.000 1.047 107 V CA 2.222 64.318 62.300 -0.340 0.000 1.035 107 V CB -0.577 31.042 31.823 -0.340 0.000 0.658 107 V HN 0.449 nan 8.190 nan 0.000 0.452 108 T N 0.811 115.150 114.554 -0.358 0.000 2.622 108 T HA -0.200 4.150 4.350 -0.000 0.000 0.266 108 T C 1.867 176.224 174.700 -0.571 0.000 1.047 108 T CA 1.849 63.667 62.100 -0.470 0.000 1.159 108 T CB -0.394 68.219 68.868 -0.425 0.000 0.863 108 T HN 0.301 nan 8.240 nan 0.000 0.422 109 L N 0.652 121.606 121.223 -0.449 0.000 2.191 109 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 109 L C 2.962 179.547 176.870 -0.474 0.000 1.103 109 L CA 0.900 55.523 54.840 -0.361 0.000 0.769 109 L CB -0.645 41.358 42.059 -0.092 0.000 0.908 109 L HN 0.253 nan 8.230 nan 0.000 0.438 110 A N 0.114 122.460 122.820 -0.790 0.000 1.898 110 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 110 A C 2.535 179.877 177.584 -0.402 0.000 1.181 110 A CA 1.579 53.024 52.037 -0.988 0.000 0.620 110 A CB -0.553 17.818 19.000 -1.048 0.000 0.819 110 A HN 0.369 nan 8.150 nan 0.000 0.442 111 A N -1.335 121.309 122.820 -0.294 0.000 1.929 111 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 111 A C 2.021 179.572 177.584 -0.055 0.000 1.176 111 A CA 1.410 53.373 52.037 -0.123 0.000 0.628 111 A CB -0.757 18.207 19.000 -0.061 0.000 0.816 111 A HN 0.732 nan 8.150 nan 0.000 0.444 112 H N -1.201 117.660 119.070 -0.347 0.000 2.399 112 H HA 0.237 4.793 4.556 -0.000 0.000 0.300 112 H C -0.075 175.152 175.328 -0.168 0.000 1.048 112 H CA 0.514 56.364 56.048 -0.330 0.000 1.370 112 H CB 0.177 29.513 29.762 -0.711 0.000 1.428 112 H HN 0.281 nan 8.280 nan 0.000 0.534 113 L N 1.841 123.054 121.223 -0.017 0.000 2.599 113 L HA 0.248 4.588 4.340 -0.000 0.000 0.241 113 L C -2.158 174.750 176.870 0.063 0.000 1.207 113 L CA -1.512 53.359 54.840 0.053 0.000 0.987 113 L CB 1.331 43.461 42.059 0.119 0.000 1.318 113 L HN -0.050 nan 8.230 nan 0.000 0.458 114 P HA -0.120 nan 4.420 nan 0.000 0.220 114 P C 1.534 178.914 177.300 0.133 0.000 1.148 114 P CA 0.971 64.119 63.100 0.080 0.000 0.803 114 P CB 0.481 32.201 31.700 0.034 0.000 0.782 115 A N 0.073 122.955 122.820 0.102 0.000 1.874 115 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 115 A C 2.094 179.748 177.584 0.117 0.000 1.189 115 A CA 1.130 53.223 52.037 0.093 0.000 0.615 115 A CB -0.969 18.070 19.000 0.065 0.000 0.830 115 A HN 0.021 nan 8.150 nan 0.000 0.443 116 E N -1.243 119.039 120.200 0.137 0.000 2.478 116 E HA -0.044 4.305 4.350 -0.000 0.000 0.198 116 E C -0.492 176.237 176.600 0.215 0.000 1.046 116 E CA 0.193 56.683 56.400 0.149 0.000 0.870 116 E CB -0.098 29.691 29.700 0.148 0.000 0.818 116 E HN 0.530 nan 8.360 nan 0.000 0.527 117 F N 2.449 122.432 119.950 0.055 0.000 2.509 117 F HA 0.075 4.601 4.527 -0.000 0.000 0.344 117 F C 0.347 176.193 175.800 0.078 0.000 1.197 117 F CA -0.527 57.513 58.000 0.067 0.000 1.294 117 F CB -0.091 38.942 39.000 0.056 0.000 1.643 117 F HN -0.275 nan 8.300 nan 0.000 0.596 118 T N 0.975 115.491 114.554 -0.063 0.000 2.874 118 T HA 0.294 4.644 4.350 -0.000 0.000 0.281 118 T C -1.763 172.814 174.700 -0.205 0.000 0.994 118 T CA -1.809 60.244 62.100 -0.078 0.000 1.015 118 T CB 1.359 70.208 68.868 -0.032 0.000 1.028 118 T HN 0.091 nan 8.240 nan 0.000 0.523 119 P HA -0.016 nan 4.420 nan 0.000 0.219 119 P C 1.514 178.731 177.300 -0.138 0.000 1.146 119 P CA 1.097 64.096 63.100 -0.169 0.000 0.808 119 P CB -0.207 31.425 31.700 -0.114 0.000 0.779 120 A N -0.806 121.957 122.820 -0.096 0.000 1.898 120 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 120 A C 2.252 179.801 177.584 -0.058 0.000 1.181 120 A CA 1.571 53.572 52.037 -0.061 0.000 0.620 120 A CB -1.496 17.480 19.000 -0.039 0.000 0.819 120 A HN 0.033 nan 8.150 nan 0.000 0.442 121 V N -0.313 119.548 119.914 -0.089 0.000 2.548 121 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 121 V C 2.502 178.524 176.094 -0.119 0.000 1.055 121 V CA 1.898 64.151 62.300 -0.078 0.000 1.065 121 V CB -0.936 30.859 31.823 -0.046 0.000 0.681 121 V HN 0.781 nan 8.190 nan 0.000 0.462 122 H N 1.447 120.254 119.070 -0.438 0.000 2.319 122 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 122 H C 2.248 177.487 175.328 -0.149 0.000 1.092 122 H CA 2.185 57.935 56.048 -0.497 0.000 1.302 122 H CB -0.245 29.080 29.762 -0.729 0.000 1.373 122 H HN 0.348 nan 8.280 nan 0.000 0.497 123 A N 0.167 123.059 122.820 0.119 0.000 1.908 123 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 123 A C 2.832 180.463 177.584 0.078 0.000 1.181 123 A CA 2.026 54.118 52.037 0.093 0.000 0.627 123 A CB -0.797 18.208 19.000 0.009 0.000 0.818 123 A HN 0.531 nan 8.150 nan 0.000 0.445 124 S N -0.191 115.536 115.700 0.046 0.000 2.368 124 S HA -0.063 4.406 4.470 -0.000 0.000 0.224 124 S C 1.801 176.451 174.600 0.084 0.000 1.029 124 S CA 1.428 59.657 58.200 0.048 0.000 0.988 124 S CB -0.407 62.804 63.200 0.018 0.000 0.838 124 S HN 0.489 nan 8.310 nan 0.000 0.462 125 L N 1.013 122.282 121.223 0.077 0.000 2.109 125 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 125 L C 2.303 179.259 176.870 0.144 0.000 1.086 125 L CA 1.149 56.058 54.840 0.114 0.000 0.760 125 L CB -0.402 41.723 42.059 0.110 0.000 0.910 125 L HN 0.229 nan 8.230 nan 0.000 0.437 126 D N 0.048 120.519 120.400 0.119 0.000 2.183 126 D HA -0.159 4.481 4.640 -0.000 0.000 0.203 126 D C 2.136 178.491 176.300 0.092 0.000 0.969 126 D CA 1.155 55.224 54.000 0.116 0.000 0.842 126 D CB 0.245 41.148 40.800 0.172 0.000 0.957 126 D HN 0.099 nan 8.370 nan 0.000 0.484 127 K N -0.907 119.552 120.400 0.098 0.000 2.103 127 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 127 K C 1.943 178.592 176.600 0.082 0.000 1.052 127 K CA 0.608 56.938 56.287 0.072 0.000 0.945 127 K CB -0.226 32.315 32.500 0.069 0.000 0.722 127 K HN 0.173 nan 8.250 nan 0.000 0.443 128 F N 1.882 121.814 119.950 -0.030 0.000 2.075 128 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 128 F C 1.773 177.532 175.800 -0.068 0.000 1.113 128 F CA 1.314 59.280 58.000 -0.057 0.000 1.218 128 F CB -0.273 38.679 39.000 -0.078 0.000 0.984 128 F HN -0.139 nan 8.300 nan 0.000 0.472 129 L N -0.001 121.183 121.223 -0.066 0.000 2.131 129 L HA -0.179 4.160 4.340 -0.000 0.000 0.210 129 L C 2.706 179.481 176.870 -0.158 0.000 1.092 129 L CA 1.101 55.840 54.840 -0.168 0.000 0.759 129 L CB -0.971 41.087 42.059 -0.001 0.000 0.903 129 L HN 0.306 nan 8.230 nan 0.000 0.435 130 A N -1.019 121.744 122.820 -0.095 0.000 1.897 130 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 130 A C 2.488 179.990 177.584 -0.136 0.000 1.181 130 A CA 1.812 53.800 52.037 -0.081 0.000 0.620 130 A CB -0.495 18.483 19.000 -0.037 0.000 0.821 130 A HN 0.353 nan 8.150 nan 0.000 0.443 131 S N -0.240 115.358 115.700 -0.171 0.000 2.368 131 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 131 S C 1.855 176.296 174.600 -0.264 0.000 1.029 131 S CA 1.438 59.524 58.200 -0.190 0.000 0.988 131 S CB -0.419 62.680 63.200 -0.168 0.000 0.838 131 S HN 0.332 nan 8.310 nan 0.000 0.462 132 V N 1.681 121.347 119.914 -0.413 0.000 2.427 132 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 132 V C 2.376 178.329 176.094 -0.235 0.000 1.051 132 V CA 1.667 63.737 62.300 -0.384 0.000 1.048 132 V CB -0.861 30.627 31.823 -0.558 0.000 0.666 132 V HN 0.413 nan 8.190 nan 0.000 0.456 133 S N -0.229 115.347 115.700 -0.208 0.000 2.382 133 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 133 S C 2.098 176.437 174.600 -0.435 0.000 1.027 133 S CA 1.916 59.951 58.200 -0.274 0.000 0.991 133 S CB -0.371 62.764 63.200 -0.110 0.000 0.823 133 S HN 0.687 nan 8.310 nan 0.000 0.469 134 T N 2.242 116.641 114.554 -0.258 0.000 2.643 134 T HA -0.083 4.266 4.350 -0.000 0.000 0.264 134 T C 1.983 176.596 174.700 -0.145 0.000 1.045 134 T CA 1.453 63.438 62.100 -0.191 0.000 1.155 134 T CB -0.587 68.210 68.868 -0.118 0.000 0.863 134 T HN 0.182 nan 8.240 nan 0.000 0.420 135 V N 1.841 121.706 119.914 -0.083 0.000 2.282 135 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 135 V C 2.481 178.606 176.094 0.052 0.000 1.057 135 V CA 1.652 64.004 62.300 0.087 0.000 1.032 135 V CB -0.756 31.085 31.823 0.030 0.000 0.645 135 V HN 0.463 nan 8.190 nan 0.000 0.447 136 L N 0.350 121.504 121.223 -0.115 0.000 2.291 136 L HA -0.079 4.261 4.340 -0.000 0.000 0.214 136 L C 2.439 179.156 176.870 -0.255 0.000 1.120 136 L CA 1.763 56.534 54.840 -0.115 0.000 0.799 136 L CB -0.963 41.052 42.059 -0.073 0.000 0.925 136 L HN 0.576 nan 8.230 nan 0.000 0.446 137 T N -4.144 110.151 114.554 -0.432 0.000 3.065 137 T HA 0.052 4.401 4.350 -0.000 0.000 0.252 137 T C 0.922 175.492 174.700 -0.216 0.000 1.099 137 T CA 0.057 61.930 62.100 -0.379 0.000 1.063 137 T CB -0.090 68.481 68.868 -0.494 0.000 0.948 137 T HN 0.264 nan 8.240 nan 0.000 0.506 138 S N 1.153 116.739 115.700 -0.189 0.000 2.508 138 S HA 0.474 4.944 4.470 -0.000 0.000 0.284 138 S C -0.557 173.856 174.600 -0.313 0.000 1.192 138 S CA -1.014 57.096 58.200 -0.150 0.000 1.070 138 S CB 1.201 64.396 63.200 -0.009 0.000 1.004 138 S HN 0.269 nan 8.310 nan 0.000 0.493 139 K N 2.806 123.080 120.400 -0.209 0.000 2.231 139 K HA 0.172 4.492 4.320 -0.000 0.000 0.275 139 K C -0.930 175.586 176.600 -0.140 0.000 1.105 139 K CA -0.341 55.817 56.287 -0.216 0.000 0.931 139 K CB 0.018 32.489 32.500 -0.048 0.000 1.296 139 K HN 0.845 nan 8.250 nan 0.000 0.446 140 Y N 0.792 121.102 120.300 0.016 0.000 2.867 140 Y HA 0.291 4.841 4.550 -0.000 0.000 0.351 140 Y C 0.318 176.220 175.900 0.003 0.000 1.046 140 Y CA -1.393 56.709 58.100 0.003 0.000 1.520 140 Y CB -0.322 38.131 38.460 -0.011 0.000 1.337 140 Y HN 0.144 nan 8.280 nan 0.000 0.525 141 R N 0.000 120.555 120.500 0.092 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.136 56.100 0.059 0.000 0.921 141 R CB 0.000 30.309 30.300 0.014 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535