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 1y0a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 L N 3.629 124.872 121.223 0.034 0.000 2.319 2 L HA 0.580 4.919 4.340 -0.001 0.000 0.280 2 L C 1.241 178.128 176.870 0.027 0.000 1.099 2 L CA -0.413 54.453 54.840 0.044 0.000 0.828 2 L CB 1.173 43.276 42.059 0.073 0.000 1.150 2 L HN 1.112 nan 8.230 nan 0.000 0.442 3 S N 3.322 119.034 115.700 0.020 0.000 2.655 3 S HA 0.349 4.819 4.470 -0.001 0.000 0.265 3 S C -1.875 172.730 174.600 0.009 0.000 1.240 3 S CA -1.192 57.014 58.200 0.011 0.000 0.986 3 S CB 1.197 64.401 63.200 0.006 0.000 0.985 3 S HN 0.376 nan 8.310 nan 0.000 0.562 4 P HA -0.062 nan 4.420 nan 0.000 0.215 4 P C 1.614 178.912 177.300 -0.003 0.000 1.153 4 P CA 2.016 65.116 63.100 0.001 0.000 0.853 4 P CB -0.291 31.409 31.700 -0.000 0.000 0.788 5 A N 0.008 122.826 122.820 -0.002 0.000 1.865 5 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 5 A C 2.083 179.663 177.584 -0.007 0.000 1.191 5 A CA 2.230 54.264 52.037 -0.005 0.000 0.623 5 A CB -1.571 17.425 19.000 -0.006 0.000 0.826 5 A HN 0.097 nan 8.150 nan 0.000 0.444 6 D N -0.200 120.200 120.400 -0.001 0.000 2.116 6 D HA -0.165 4.474 4.640 -0.001 0.000 0.193 6 D C 1.944 178.235 176.300 -0.015 0.000 0.998 6 D CA 1.613 55.615 54.000 0.004 0.000 0.836 6 D CB -0.296 40.519 40.800 0.026 0.000 0.951 6 D HN 0.527 nan 8.370 nan 0.000 0.449 7 K N -0.044 120.348 120.400 -0.013 0.000 2.057 7 K HA -0.086 4.234 4.320 -0.001 0.000 0.207 7 K C 2.224 178.797 176.600 -0.046 0.000 1.049 7 K CA 1.279 57.545 56.287 -0.034 0.000 0.931 7 K CB -0.235 32.256 32.500 -0.015 0.000 0.714 7 K HN 0.078 nan 8.250 nan 0.000 0.440 8 T N 1.169 115.707 114.554 -0.027 0.000 2.746 8 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 8 T C 1.533 176.220 174.700 -0.022 0.000 1.039 8 T CA 1.492 63.580 62.100 -0.021 0.000 1.142 8 T CB -0.366 68.495 68.868 -0.012 0.000 0.866 8 T HN 0.342 nan 8.240 nan 0.000 0.444 9 N N 0.441 119.127 118.700 -0.023 0.000 2.069 9 N HA -0.104 4.636 4.740 -0.001 0.000 0.191 9 N C 1.875 177.372 175.510 -0.022 0.000 1.031 9 N CA 1.063 54.103 53.050 -0.016 0.000 0.852 9 N CB -0.229 38.249 38.487 -0.015 0.000 1.018 9 N HN 0.126 nan 8.380 nan 0.000 0.423 10 V N 1.817 121.686 119.914 -0.074 0.000 2.295 10 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 10 V C 2.113 178.148 176.094 -0.099 0.000 1.049 10 V CA 1.549 63.749 62.300 -0.165 0.000 1.024 10 V CB -0.375 31.187 31.823 -0.435 0.000 0.648 10 V HN 0.280 nan 8.190 nan 0.000 0.447 11 K N 0.185 120.539 120.400 -0.078 0.000 2.097 11 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 11 K C 2.303 178.927 176.600 0.040 0.000 1.049 11 K CA 1.429 57.708 56.287 -0.014 0.000 0.933 11 K CB -0.384 32.099 32.500 -0.028 0.000 0.717 11 K HN 0.481 nan 8.250 nan 0.000 0.442 12 A N 1.774 124.607 122.820 0.023 0.000 1.845 12 A HA -0.102 4.217 4.320 -0.001 0.000 0.215 12 A C 2.440 180.057 177.584 0.055 0.000 1.195 12 A CA 1.942 53.998 52.037 0.032 0.000 0.616 12 A CB -0.741 18.271 19.000 0.019 0.000 0.832 12 A HN 0.314 nan 8.150 nan 0.000 0.443 13 A N -1.798 121.069 122.820 0.077 0.000 1.898 13 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 13 A C 2.151 179.804 177.584 0.115 0.000 1.181 13 A CA 1.330 53.431 52.037 0.107 0.000 0.620 13 A CB -0.904 18.185 19.000 0.149 0.000 0.819 13 A HN 0.816 nan 8.150 nan 0.000 0.442 14 W N 0.854 122.144 121.300 -0.015 0.000 2.374 14 W HA -0.137 4.522 4.660 -0.001 0.000 0.288 14 W C 2.114 178.633 176.519 -0.001 0.000 1.218 14 W CA 1.496 58.834 57.345 -0.010 0.000 1.245 14 W CB -0.475 28.943 29.460 -0.070 0.000 1.126 14 W HN 0.405 nan 8.180 nan 0.000 0.545 15 G N 1.060 109.916 108.800 0.093 0.000 2.476 15 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.218 15 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.218 15 G C 1.605 176.482 174.900 -0.039 0.000 1.164 15 G CA 1.019 46.138 45.100 0.031 0.000 0.768 15 G HN 0.055 nan 8.290 nan 0.000 0.560 16 K N 0.272 120.651 120.400 -0.035 0.000 2.097 16 K HA 0.037 4.356 4.320 -0.001 0.000 0.205 16 K C 2.665 179.212 176.600 -0.088 0.000 1.050 16 K CA 0.554 56.820 56.287 -0.036 0.000 0.938 16 K CB -0.826 31.674 32.500 0.001 0.000 0.718 16 K HN 0.296 nan 8.250 nan 0.000 0.442 17 V N 0.644 120.430 119.914 -0.214 0.000 2.287 17 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 17 V C 1.859 177.752 176.094 -0.335 0.000 1.053 17 V CA 1.864 63.945 62.300 -0.365 0.000 1.027 17 V CB -1.273 30.025 31.823 -0.875 0.000 0.646 17 V HN 0.591 nan 8.190 nan 0.000 0.447 18 G N 0.135 108.746 108.800 -0.314 0.000 2.651 18 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.315 18 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.315 18 G C 1.050 175.804 174.900 -0.243 0.000 1.258 18 G CA 0.760 45.745 45.100 -0.192 0.000 1.002 18 G HN 1.273 nan 8.290 nan 0.000 0.551 19 A N -0.814 121.863 122.820 -0.237 0.000 2.239 19 A HA 0.198 4.517 4.320 -0.001 0.000 0.209 19 A C 1.669 178.918 177.584 -0.559 0.000 1.171 19 A CA 1.837 53.669 52.037 -0.341 0.000 0.768 19 A CB -0.469 18.334 19.000 -0.329 0.000 0.790 19 A HN 0.703 nan 8.150 nan 0.000 0.478 20 H N -1.366 117.406 119.070 -0.498 0.000 2.575 20 H HA 0.253 4.808 4.556 -0.002 0.000 0.267 20 H C 2.324 177.071 175.328 -0.968 0.000 0.966 20 H CA 0.599 56.160 56.048 -0.813 0.000 1.165 20 H CB 0.058 29.055 29.762 -1.275 0.000 1.433 20 H HN 0.548 nan 8.280 nan 0.000 0.544 21 A N 1.328 123.794 122.820 -0.590 0.000 1.915 21 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 21 A C 2.735 180.214 177.584 -0.176 0.000 1.198 21 A CA 1.998 53.803 52.037 -0.386 0.000 0.647 21 A CB -1.276 17.622 19.000 -0.170 0.000 0.825 21 A HN 0.468 nan 8.150 nan 0.000 0.456 22 G N -0.318 108.388 108.800 -0.156 0.000 2.459 22 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.217 22 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.217 22 G C 1.505 176.369 174.900 -0.060 0.000 1.183 22 G CA 1.331 46.386 45.100 -0.076 0.000 0.776 22 G HN 0.810 nan 8.290 nan 0.000 0.552 23 E N -0.444 119.688 120.200 -0.114 0.000 2.110 23 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 23 E C 2.109 178.765 176.600 0.094 0.000 0.988 23 E CA 0.806 57.190 56.400 -0.027 0.000 0.804 23 E CB -0.511 29.170 29.700 -0.032 0.000 0.745 23 E HN 0.726 nan 8.360 nan 0.000 0.458 24 Y N 0.275 120.496 120.300 -0.132 0.000 2.314 24 Y HA -0.007 4.542 4.550 -0.002 0.000 0.293 24 Y C 2.651 178.520 175.900 -0.052 0.000 1.129 24 Y CA 0.033 58.041 58.100 -0.154 0.000 1.201 24 Y CB -0.115 38.199 38.460 -0.243 0.000 0.999 24 Y HN 0.238 nan 8.280 nan 0.000 0.541 25 G N 0.373 109.251 108.800 0.129 0.000 2.421 25 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.216 25 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.216 25 G C 1.859 176.786 174.900 0.045 0.000 1.171 25 G CA 0.965 46.119 45.100 0.091 0.000 0.775 25 G HN 0.428 nan 8.290 nan 0.000 0.543 26 A N 0.668 123.514 122.820 0.043 0.000 1.877 26 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 26 A C 2.171 179.772 177.584 0.028 0.000 1.186 26 A CA 2.073 54.133 52.037 0.037 0.000 0.620 26 A CB -0.508 18.509 19.000 0.029 0.000 0.822 26 A HN 0.484 nan 8.150 nan 0.000 0.443 27 E N -0.214 120.014 120.200 0.047 0.000 2.077 27 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 27 E C 2.124 178.725 176.600 0.002 0.000 0.989 27 E CA 0.962 57.388 56.400 0.043 0.000 0.800 27 E CB -0.246 29.504 29.700 0.083 0.000 0.746 27 E HN 0.534 nan 8.360 nan 0.000 0.452 28 A N 1.056 123.875 122.820 -0.002 0.000 1.933 28 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 28 A C 2.185 179.700 177.584 -0.115 0.000 1.175 28 A CA 1.028 53.042 52.037 -0.038 0.000 0.628 28 A CB -0.581 18.418 19.000 -0.002 0.000 0.814 28 A HN 0.298 nan 8.150 nan 0.000 0.444 29 L N -1.064 120.067 121.223 -0.152 0.000 2.017 29 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 29 L C 2.677 179.284 176.870 -0.438 0.000 1.073 29 L CA 1.890 56.493 54.840 -0.395 0.000 0.745 29 L CB -0.540 41.375 42.059 -0.240 0.000 0.894 29 L HN 0.567 nan 8.230 nan 0.000 0.432 30 E N 0.328 120.466 120.200 -0.103 0.000 2.058 30 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 30 E C 2.364 178.969 176.600 0.009 0.000 0.997 30 E CA 1.208 57.636 56.400 0.047 0.000 0.801 30 E CB 0.101 29.849 29.700 0.081 0.000 0.746 30 E HN 0.319 nan 8.360 nan 0.000 0.450 31 R N -0.030 120.447 120.500 -0.038 0.000 2.091 31 R HA -0.156 4.184 4.340 -0.001 0.000 0.238 31 R C 2.550 178.818 176.300 -0.053 0.000 1.136 31 R CA 1.740 57.814 56.100 -0.042 0.000 0.959 31 R CB -0.373 29.895 30.300 -0.053 0.000 0.856 31 R HN 0.356 nan 8.270 nan 0.000 0.437 32 M N 0.112 119.661 119.600 -0.085 0.000 2.117 32 M HA -0.163 4.316 4.480 -0.001 0.000 0.262 32 M C 1.378 177.708 176.300 0.051 0.000 1.065 32 M CA 1.759 57.062 55.300 0.004 0.000 1.114 32 M CB -0.027 32.478 32.600 -0.159 0.000 1.361 32 M HN 0.003 nan 8.290 nan 0.000 0.408 33 F N 0.752 120.742 119.950 0.067 0.000 2.134 33 F HA -0.162 4.364 4.527 -0.001 0.000 0.299 33 F C 2.091 177.907 175.800 0.027 0.000 1.097 33 F CA 1.254 59.283 58.000 0.048 0.000 1.264 33 F CB -1.125 37.880 39.000 0.008 0.000 1.001 33 F HN 0.156 nan 8.300 nan 0.000 0.479 34 L N -1.336 119.979 121.223 0.153 0.000 2.095 34 L HA -0.137 4.202 4.340 -0.001 0.000 0.204 34 L C 2.360 179.196 176.870 -0.056 0.000 1.080 34 L CA 1.258 56.128 54.840 0.050 0.000 0.759 34 L CB -0.804 41.271 42.059 0.027 0.000 0.914 34 L HN 0.019 nan 8.230 nan 0.000 0.439 35 S N -0.780 114.800 115.700 -0.200 0.000 2.414 35 S HA 0.051 4.520 4.470 -0.001 0.000 0.227 35 S C 0.467 174.711 174.600 -0.594 0.000 1.022 35 S CA 0.769 58.662 58.200 -0.511 0.000 0.958 35 S CB 0.021 62.693 63.200 -0.880 0.000 0.797 35 S HN 0.223 nan 8.310 nan 0.000 0.493 36 F N 0.670 120.676 119.950 0.093 0.000 2.660 36 F HA 0.391 4.918 4.527 -0.001 0.000 0.352 36 F C -2.395 173.493 175.800 0.148 0.000 1.257 36 F CA -2.143 55.918 58.000 0.101 0.000 1.200 36 F CB 1.250 40.303 39.000 0.088 0.000 1.473 36 F HN -0.060 nan 8.300 nan 0.000 0.561 37 P HA -0.178 nan 4.420 nan 0.000 0.219 37 P C 1.875 179.304 177.300 0.216 0.000 1.146 37 P CA 1.635 64.859 63.100 0.206 0.000 0.808 37 P CB -0.046 31.728 31.700 0.123 0.000 0.779 38 T N -3.700 110.987 114.554 0.221 0.000 2.929 38 T HA -0.156 4.193 4.350 -0.001 0.000 0.271 38 T C 1.680 176.535 174.700 0.258 0.000 1.085 38 T CA 1.887 64.100 62.100 0.189 0.000 1.125 38 T CB -1.760 67.204 68.868 0.160 0.000 0.874 38 T HN 0.222 nan 8.240 nan 0.000 0.494 39 T N -0.045 114.725 114.554 0.361 0.000 2.962 39 T HA 0.052 4.401 4.350 -0.001 0.000 0.270 39 T C 1.804 176.882 174.700 0.630 0.000 1.088 39 T CA 0.625 63.026 62.100 0.501 0.000 1.127 39 T CB -0.442 68.679 68.868 0.422 0.000 0.883 39 T HN 0.450 nan 8.240 nan 0.000 0.493 40 K N 1.344 122.002 120.400 0.431 0.000 2.283 40 K HA -0.065 4.255 4.320 -0.001 0.000 0.202 40 K C 2.616 179.296 176.600 0.134 0.000 1.048 40 K CA 1.557 57.955 56.287 0.184 0.000 0.948 40 K CB -0.496 32.001 32.500 -0.004 0.000 0.742 40 K HN 0.695 nan 8.250 nan 0.000 0.458 41 T N -1.731 112.866 114.554 0.071 0.000 2.977 41 T HA -0.160 4.189 4.350 -0.001 0.000 0.271 41 T C 1.489 176.024 174.700 -0.275 0.000 1.105 41 T CA 0.938 62.956 62.100 -0.137 0.000 1.116 41 T CB -0.306 68.419 68.868 -0.239 0.000 0.878 41 T HN 0.195 nan 8.240 nan 0.000 0.509 42 Y N -0.127 120.159 120.300 -0.024 0.000 2.482 42 Y HA 0.423 4.972 4.550 -0.001 0.000 0.270 42 Y C 0.509 176.087 175.900 -0.536 0.000 1.152 42 Y CA -0.759 57.167 58.100 -0.289 0.000 1.292 42 Y CB 0.160 38.377 38.460 -0.404 0.000 1.070 42 Y HN 0.249 nan 8.280 nan 0.000 0.528 43 F N 0.239 120.167 119.950 -0.035 0.000 2.761 43 F HA 0.342 4.868 4.527 -0.002 0.000 0.367 43 F C -1.787 173.926 175.800 -0.146 0.000 1.386 43 F CA -2.161 55.659 58.000 -0.301 0.000 1.177 43 F CB 0.536 39.103 39.000 -0.721 0.000 1.092 43 F HN -0.115 nan 8.300 nan 0.000 0.517 44 P HA -0.187 nan 4.420 nan 0.000 0.222 44 P C 1.107 178.531 177.300 0.207 0.000 1.147 44 P CA 1.572 64.753 63.100 0.134 0.000 0.790 44 P CB -0.154 31.589 31.700 0.071 0.000 0.780 45 H N -3.113 116.021 119.070 0.107 0.000 2.539 45 H HA 0.215 4.770 4.556 -0.002 0.000 0.269 45 H C 0.040 175.588 175.328 0.367 0.000 0.980 45 H CA -0.652 55.510 56.048 0.189 0.000 1.152 45 H CB -0.809 29.054 29.762 0.167 0.000 1.407 45 H HN 0.006 nan 8.280 nan 0.000 0.564 46 F N 2.058 121.857 119.950 -0.253 0.000 2.425 46 F HA 0.236 4.762 4.527 -0.001 0.000 0.331 46 F C 0.383 176.107 175.800 -0.127 0.000 1.085 46 F CA -1.862 56.009 58.000 -0.214 0.000 1.028 46 F CB 1.417 40.270 39.000 -0.246 0.000 1.177 46 F HN -0.008 nan 8.300 nan 0.000 0.487 47 D N 2.861 123.256 120.400 -0.008 0.000 2.316 47 D HA 0.175 4.815 4.640 -0.001 0.000 0.245 47 D C 0.155 176.449 176.300 -0.010 0.000 1.171 47 D CA 0.174 54.160 54.000 -0.023 0.000 0.856 47 D CB 0.489 41.253 40.800 -0.059 0.000 1.090 47 D HN 0.500 nan 8.370 nan 0.000 0.476 48 L N 2.858 124.069 121.223 -0.020 0.000 2.741 48 L HA 0.105 4.444 4.340 -0.001 0.000 0.237 48 L C 1.016 177.887 176.870 0.002 0.000 1.178 48 L CA -0.342 54.465 54.840 -0.055 0.000 0.973 48 L CB -0.351 41.567 42.059 -0.235 0.000 1.255 48 L HN 0.358 nan 8.230 nan 0.000 0.498 49 S N -1.689 114.019 115.700 0.013 0.000 2.584 49 S HA -0.030 4.439 4.470 -0.001 0.000 0.270 49 S C 0.120 174.763 174.600 0.072 0.000 1.346 49 S CA -0.372 57.856 58.200 0.047 0.000 1.018 49 S CB 0.442 63.663 63.200 0.036 0.000 0.899 49 S HN 0.371 nan 8.310 nan 0.000 0.542 50 H N 1.005 120.089 119.070 0.023 0.000 3.145 50 H HA 0.374 4.929 4.556 -0.001 0.000 0.288 50 H C 1.520 176.861 175.328 0.021 0.000 0.969 50 H CA 1.488 57.554 56.048 0.029 0.000 1.444 50 H CB -0.503 29.273 29.762 0.023 0.000 1.500 50 H HN 1.251 nan 8.280 nan 0.000 0.552 51 G N 3.533 112.115 108.800 -0.363 0.000 2.137 51 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.237 51 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.237 51 G C 0.341 175.179 174.900 -0.103 0.000 1.002 51 G CA 0.340 45.292 45.100 -0.247 0.000 0.702 51 G HN 0.983 nan 8.290 nan 0.000 0.515 52 S N -0.232 115.424 115.700 -0.074 0.000 2.549 52 S HA 0.611 5.080 4.470 -0.001 0.000 0.283 52 S C 1.820 176.373 174.600 -0.079 0.000 1.320 52 S CA 0.628 58.789 58.200 -0.065 0.000 1.058 52 S CB 1.435 64.600 63.200 -0.058 0.000 0.882 52 S HN 1.733 nan 8.310 nan 0.000 0.498 53 A N 3.639 126.405 122.820 -0.090 0.000 1.969 53 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 53 A C 2.247 179.755 177.584 -0.127 0.000 1.169 53 A CA 1.402 53.386 52.037 -0.087 0.000 0.635 53 A CB -0.775 18.180 19.000 -0.075 0.000 0.810 53 A HN 0.955 nan 8.150 nan 0.000 0.445 54 Q N -0.547 119.114 119.800 -0.232 0.000 2.050 54 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 54 Q C 2.108 177.936 176.000 -0.288 0.000 0.980 54 Q CA 1.813 57.332 55.803 -0.474 0.000 0.840 54 Q CB -0.229 27.933 28.738 -0.961 0.000 0.898 54 Q HN 0.486 nan 8.270 nan 0.000 0.424 55 V N 1.062 120.917 119.914 -0.100 0.000 2.343 55 V HA -0.250 3.870 4.120 -0.001 0.000 0.247 55 V C 2.233 178.396 176.094 0.116 0.000 1.051 55 V CA 1.461 63.851 62.300 0.150 0.000 1.036 55 V CB -0.449 31.471 31.823 0.161 0.000 0.654 55 V HN 0.251 nan 8.190 nan 0.000 0.451 56 K N 0.559 120.974 120.400 0.026 0.000 2.032 56 K HA -0.138 4.181 4.320 -0.001 0.000 0.209 56 K C 2.252 178.872 176.600 0.033 0.000 1.048 56 K CA 1.722 58.017 56.287 0.013 0.000 0.927 56 K CB -1.040 31.448 32.500 -0.021 0.000 0.712 56 K HN 0.542 nan 8.250 nan 0.000 0.441 57 G N -0.200 108.619 108.800 0.031 0.000 2.418 57 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 57 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 57 G C 1.534 176.514 174.900 0.134 0.000 1.158 57 G CA 1.152 46.285 45.100 0.054 0.000 0.771 57 G HN 0.397 nan 8.290 nan 0.000 0.545 58 H N 0.680 119.821 119.070 0.118 0.000 2.395 58 H HA 0.055 4.610 4.556 -0.001 0.000 0.299 58 H C 2.687 178.113 175.328 0.163 0.000 1.070 58 H CA 1.645 57.831 56.048 0.230 0.000 1.356 58 H CB -0.511 29.526 29.762 0.459 0.000 1.401 58 H HN 0.222 nan 8.280 nan 0.000 0.524 59 G N 0.448 109.289 108.800 0.069 0.000 2.440 59 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.218 59 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.218 59 G C 1.726 176.617 174.900 -0.015 0.000 1.154 59 G CA 0.822 45.922 45.100 -0.001 0.000 0.767 59 G HN 0.418 nan 8.290 nan 0.000 0.552 60 K N 0.584 120.986 120.400 0.003 0.000 2.026 60 K HA -0.083 4.236 4.320 -0.001 0.000 0.208 60 K C 2.530 179.140 176.600 0.016 0.000 1.048 60 K CA 1.245 57.539 56.287 0.011 0.000 0.929 60 K CB -0.164 32.343 32.500 0.012 0.000 0.713 60 K HN 0.213 nan 8.250 nan 0.000 0.439 61 K N 0.290 120.688 120.400 -0.003 0.000 2.032 61 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 61 K C 2.094 178.684 176.600 -0.016 0.000 1.048 61 K CA 1.653 57.943 56.287 0.005 0.000 0.927 61 K CB -0.270 32.253 32.500 0.037 0.000 0.712 61 K HN 0.013 nan 8.250 nan 0.000 0.441 62 V N 1.593 121.444 119.914 -0.105 0.000 2.343 62 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 62 V C 2.472 178.598 176.094 0.053 0.000 1.051 62 V CA 2.061 64.331 62.300 -0.051 0.000 1.036 62 V CB -0.778 30.978 31.823 -0.112 0.000 0.654 62 V HN 0.374 nan 8.190 nan 0.000 0.451 63 A N -0.165 122.715 122.820 0.099 0.000 1.902 63 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 63 A C 1.986 179.712 177.584 0.238 0.000 1.181 63 A CA 1.961 54.146 52.037 0.247 0.000 0.623 63 A CB -0.646 18.487 19.000 0.222 0.000 0.818 63 A HN 0.520 nan 8.150 nan 0.000 0.443 64 D N 0.139 120.622 120.400 0.139 0.000 2.123 64 D HA -0.077 4.562 4.640 -0.001 0.000 0.196 64 D C 2.201 178.557 176.300 0.094 0.000 0.992 64 D CA 1.565 55.636 54.000 0.120 0.000 0.833 64 D CB -0.386 40.464 40.800 0.082 0.000 0.954 64 D HN 0.425 nan 8.370 nan 0.000 0.455 65 A N 0.336 123.196 122.820 0.067 0.000 1.930 65 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 65 A C 2.362 179.937 177.584 -0.014 0.000 1.175 65 A CA 0.827 52.885 52.037 0.035 0.000 0.627 65 A CB -0.651 18.370 19.000 0.035 0.000 0.815 65 A HN 0.212 nan 8.150 nan 0.000 0.443 66 L N -0.927 120.266 121.223 -0.051 0.000 2.056 66 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 66 L C 2.768 179.419 176.870 -0.365 0.000 1.078 66 L CA 1.694 56.393 54.840 -0.234 0.000 0.749 66 L CB -0.911 40.932 42.059 -0.361 0.000 0.901 66 L HN 0.331 nan 8.230 nan 0.000 0.433 67 T N -0.564 113.890 114.554 -0.168 0.000 2.720 67 T HA -0.212 4.137 4.350 -0.001 0.000 0.268 67 T C 1.671 176.361 174.700 -0.017 0.000 1.037 67 T CA 1.840 63.928 62.100 -0.019 0.000 1.144 67 T CB -0.327 68.752 68.868 0.352 0.000 0.864 67 T HN 0.280 nan 8.240 nan 0.000 0.444 68 N N 1.127 119.849 118.700 0.038 0.000 2.166 68 N HA -0.030 4.709 4.740 -0.001 0.000 0.186 68 N C 1.872 177.460 175.510 0.130 0.000 1.019 68 N CA 1.339 54.453 53.050 0.106 0.000 0.856 68 N CB -0.373 38.181 38.487 0.112 0.000 0.993 68 N HN 0.367 nan 8.380 nan 0.000 0.426 69 A N -0.150 122.707 122.820 0.062 0.000 1.898 69 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 69 A C 2.348 180.017 177.584 0.140 0.000 1.181 69 A CA 1.606 53.708 52.037 0.108 0.000 0.620 69 A CB -0.857 18.173 19.000 0.051 0.000 0.819 69 A HN 0.164 nan 8.150 nan 0.000 0.442 70 V N 0.012 119.931 119.914 0.008 0.000 2.343 70 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 70 V C 3.015 179.048 176.094 -0.101 0.000 1.051 70 V CA 1.901 64.115 62.300 -0.144 0.000 1.036 70 V CB -1.402 30.208 31.823 -0.356 0.000 0.654 70 V HN 0.595 nan 8.190 nan 0.000 0.451 71 A N -1.233 121.519 122.820 -0.113 0.000 2.024 71 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 71 A C 1.693 178.965 177.584 -0.520 0.000 1.164 71 A CA 1.562 53.442 52.037 -0.262 0.000 0.643 71 A CB -0.502 18.358 19.000 -0.234 0.000 0.806 71 A HN 0.721 nan 8.150 nan 0.000 0.451 72 H N -1.547 117.531 119.070 0.013 0.000 2.505 72 H HA 0.211 4.766 4.556 -0.002 0.000 0.260 72 H C 1.282 176.626 175.328 0.027 0.000 1.168 72 H CA 0.051 56.109 56.048 0.016 0.000 0.945 72 H CB 0.223 29.993 29.762 0.013 0.000 1.800 72 H HN 0.208 nan 8.280 nan 0.000 0.586 73 V N 0.760 120.715 119.914 0.069 0.000 2.527 73 V HA -0.222 3.897 4.120 -0.001 0.000 0.255 73 V C 1.182 177.322 176.094 0.077 0.000 1.081 73 V CA 2.083 64.434 62.300 0.086 0.000 1.092 73 V CB 0.050 31.889 31.823 0.027 0.000 0.673 73 V HN 0.460 nan 8.190 nan 0.000 0.470 74 D N -0.876 119.564 120.400 0.066 0.000 2.340 74 D HA 0.073 4.712 4.640 -0.001 0.000 0.217 74 D C 0.320 176.657 176.300 0.061 0.000 1.081 74 D CA 0.478 54.510 54.000 0.054 0.000 0.842 74 D CB 0.493 41.316 40.800 0.038 0.000 0.934 74 D HN 0.537 nan 8.370 nan 0.000 0.511 75 D N -0.110 120.341 120.400 0.084 0.000 3.118 75 D HA 0.118 4.757 4.640 -0.001 0.000 0.352 75 D C 1.388 177.713 176.300 0.042 0.000 1.498 75 D CA -0.074 53.961 54.000 0.057 0.000 0.759 75 D CB 0.108 40.946 40.800 0.064 0.000 1.251 75 D HN -0.194 nan 8.370 nan 0.000 0.504 76 M N -0.064 119.561 119.600 0.042 0.000 2.117 76 M HA -0.001 4.478 4.480 -0.001 0.000 0.262 76 M C -0.836 175.449 176.300 -0.025 0.000 1.065 76 M CA 1.640 56.950 55.300 0.016 0.000 1.114 76 M CB -1.120 31.483 32.600 0.004 0.000 1.361 76 M HN 0.104 nan 8.290 nan 0.000 0.408 77 P HA -0.133 nan 4.420 nan 0.000 0.216 77 P C 0.858 178.134 177.300 -0.041 0.000 1.150 77 P CA 1.247 64.322 63.100 -0.042 0.000 0.843 77 P CB -0.155 31.524 31.700 -0.035 0.000 0.787 78 N N -0.777 117.900 118.700 -0.039 0.000 2.220 78 N HA -0.025 4.714 4.740 -0.001 0.000 0.182 78 N C 1.771 177.234 175.510 -0.078 0.000 1.023 78 N CA 1.304 54.324 53.050 -0.051 0.000 0.856 78 N CB -0.883 37.576 38.487 -0.048 0.000 0.997 78 N HN 0.012 nan 8.380 nan 0.000 0.429 79 A N 1.089 123.849 122.820 -0.101 0.000 2.024 79 A HA -0.044 4.275 4.320 -0.001 0.000 0.220 79 A C 1.983 179.522 177.584 -0.075 0.000 1.164 79 A CA 1.073 53.019 52.037 -0.152 0.000 0.643 79 A CB -0.435 18.483 19.000 -0.135 0.000 0.806 79 A HN 0.237 nan 8.150 nan 0.000 0.451 80 L N -1.507 119.686 121.223 -0.050 0.000 2.693 80 L HA 0.116 4.455 4.340 -0.001 0.000 0.235 80 L C 2.228 179.081 176.870 -0.028 0.000 1.127 80 L CA 0.244 55.062 54.840 -0.036 0.000 0.914 80 L CB 0.042 42.068 42.059 -0.055 0.000 1.193 80 L HN 0.320 nan 8.230 nan 0.000 0.502 81 S N 1.025 116.707 115.700 -0.030 0.000 2.378 81 S HA -0.327 4.142 4.470 -0.001 0.000 0.229 81 S C 2.227 176.828 174.600 0.002 0.000 1.052 81 S CA 2.058 60.246 58.200 -0.019 0.000 1.084 81 S CB 0.004 63.194 63.200 -0.017 0.000 0.950 81 S HN 0.561 nan 8.310 nan 0.000 0.440 82 A N 0.626 123.452 122.820 0.011 0.000 1.883 82 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 82 A C 2.115 179.733 177.584 0.056 0.000 1.186 82 A CA 1.738 53.794 52.037 0.032 0.000 0.624 82 A CB -0.817 18.200 19.000 0.029 0.000 0.822 82 A HN 0.499 nan 8.150 nan 0.000 0.444 83 L N -0.461 120.803 121.223 0.067 0.000 2.141 83 L HA -0.054 4.285 4.340 -0.001 0.000 0.209 83 L C 2.688 179.661 176.870 0.172 0.000 1.094 83 L CA 2.178 57.106 54.840 0.145 0.000 0.763 83 L CB -0.637 41.497 42.059 0.125 0.000 0.908 83 L HN 0.382 nan 8.230 nan 0.000 0.437 84 S N -0.943 114.786 115.700 0.049 0.000 2.368 84 S HA -0.191 4.278 4.470 -0.001 0.000 0.225 84 S C 1.718 176.291 174.600 -0.045 0.000 1.030 84 S CA 1.505 59.694 58.200 -0.018 0.000 0.999 84 S CB -0.302 62.858 63.200 -0.067 0.000 0.844 84 S HN 0.528 nan 8.310 nan 0.000 0.459 85 D N 1.000 121.382 120.400 -0.029 0.000 2.097 85 D HA -0.102 4.537 4.640 -0.001 0.000 0.195 85 D C 1.982 178.245 176.300 -0.061 0.000 0.989 85 D CA 1.105 55.072 54.000 -0.054 0.000 0.827 85 D CB -0.539 40.318 40.800 0.094 0.000 0.966 85 D HN 0.363 nan 8.370 nan 0.000 0.456 86 L N 0.592 121.828 121.223 0.021 0.000 2.012 86 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 86 L C 2.167 178.986 176.870 -0.085 0.000 1.073 86 L CA 1.913 56.747 54.840 -0.011 0.000 0.748 86 L CB -0.475 41.581 42.059 -0.004 0.000 0.891 86 L HN 0.027 nan 8.230 nan 0.000 0.431 87 H N -0.821 118.234 119.070 -0.026 0.000 2.357 87 H HA 0.011 4.567 4.556 -0.001 0.000 0.301 87 H C 2.160 177.445 175.328 -0.072 0.000 1.082 87 H CA 1.483 57.532 56.048 0.000 0.000 1.342 87 H CB -0.326 29.488 29.762 0.086 0.000 1.389 87 H HN 0.520 nan 8.280 nan 0.000 0.511 88 A N 0.007 122.756 122.820 -0.119 0.000 1.873 88 A HA -0.163 4.156 4.320 -0.001 0.000 0.215 88 A C 1.573 178.995 177.584 -0.270 0.000 1.186 88 A CA 1.801 53.658 52.037 -0.300 0.000 0.616 88 A CB -0.462 18.177 19.000 -0.602 0.000 0.823 88 A HN 0.583 nan 8.150 nan 0.000 0.442 89 H N -2.294 116.788 119.070 0.019 0.000 2.604 89 H HA 0.194 4.749 4.556 -0.002 0.000 0.273 89 H C 2.000 177.325 175.328 -0.006 0.000 0.971 89 H CA 0.887 56.938 56.048 0.005 0.000 1.249 89 H CB 0.480 30.243 29.762 0.002 0.000 1.449 89 H HN 0.391 nan 8.280 nan 0.000 0.512 90 K N 1.032 121.473 120.400 0.068 0.000 2.214 90 K HA 0.074 4.393 4.320 -0.001 0.000 0.210 90 K C 1.793 178.379 176.600 -0.024 0.000 1.036 90 K CA 0.216 56.512 56.287 0.015 0.000 0.958 90 K CB 0.207 32.703 32.500 -0.006 0.000 0.973 90 K HN 0.120 nan 8.250 nan 0.000 0.466 91 L N 0.987 122.166 121.223 -0.074 0.000 2.046 91 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 91 L C 0.615 177.487 176.870 0.004 0.000 1.077 91 L CA 0.939 55.725 54.840 -0.090 0.000 0.747 91 L CB -0.471 41.447 42.059 -0.235 0.000 0.896 91 L HN 0.315 nan 8.230 nan 0.000 0.432 92 R N -0.193 120.327 120.500 0.033 0.000 3.188 92 R HA -0.137 4.202 4.340 -0.001 0.000 0.247 92 R C -0.795 175.587 176.300 0.137 0.000 0.918 92 R CA -0.189 55.959 56.100 0.080 0.000 0.629 92 R CB -1.779 28.566 30.300 0.075 0.000 1.087 92 R HN 0.089 nan 8.270 nan 0.000 0.462 93 V N 0.901 120.871 119.914 0.093 0.000 2.555 93 V HA 0.032 4.151 4.120 -0.001 0.000 0.286 93 V C 1.113 177.279 176.094 0.122 0.000 1.044 93 V CA -0.305 61.956 62.300 -0.065 0.000 1.026 93 V CB 1.326 32.987 31.823 -0.271 0.000 0.981 93 V HN 0.249 nan 8.190 nan 0.000 0.480 94 D N 6.113 126.589 120.400 0.127 0.000 2.425 94 D HA 0.076 4.715 4.640 -0.001 0.000 0.247 94 D C -1.558 174.852 176.300 0.183 0.000 1.147 94 D CA -1.311 52.785 54.000 0.160 0.000 0.879 94 D CB 2.002 42.915 40.800 0.188 0.000 1.179 94 D HN 0.247 nan 8.370 nan 0.000 0.456 95 P HA -0.205 nan 4.420 nan 0.000 0.217 95 P C 1.568 178.992 177.300 0.208 0.000 1.151 95 P CA 1.251 64.453 63.100 0.171 0.000 0.849 95 P CB 0.044 31.755 31.700 0.019 0.000 0.787 96 V N -2.433 117.548 119.914 0.111 0.000 2.568 96 V HA -0.280 3.839 4.120 -0.001 0.000 0.253 96 V C 1.565 177.680 176.094 0.035 0.000 1.072 96 V CA 2.247 64.582 62.300 0.058 0.000 1.084 96 V CB -1.967 29.872 31.823 0.028 0.000 0.676 96 V HN 0.052 nan 8.190 nan 0.000 0.469 97 N N 0.506 119.225 118.700 0.032 0.000 2.289 97 N HA -0.003 4.736 4.740 -0.001 0.000 0.184 97 N C 1.441 176.845 175.510 -0.177 0.000 1.016 97 N CA 1.678 54.661 53.050 -0.111 0.000 0.872 97 N CB -0.494 37.868 38.487 -0.208 0.000 0.973 97 N HN 0.588 nan 8.380 nan 0.000 0.433 98 F N 1.399 121.287 119.950 -0.103 0.000 2.134 98 F HA -0.171 4.356 4.527 -0.001 0.000 0.299 98 F C 2.297 178.044 175.800 -0.087 0.000 1.097 98 F CA 1.054 58.994 58.000 -0.101 0.000 1.264 98 F CB -0.235 38.694 39.000 -0.118 0.000 1.001 98 F HN 0.059 nan 8.300 nan 0.000 0.479 99 K N 1.044 121.489 120.400 0.075 0.000 2.147 99 K HA -0.146 4.173 4.320 -0.001 0.000 0.205 99 K C 1.586 178.149 176.600 -0.061 0.000 1.049 99 K CA 1.725 58.015 56.287 0.006 0.000 0.936 99 K CB -0.872 31.618 32.500 -0.016 0.000 0.722 99 K HN 0.316 nan 8.250 nan 0.000 0.446 100 L N 0.037 121.159 121.223 -0.169 0.000 2.072 100 L HA -0.055 4.284 4.340 -0.001 0.000 0.205 100 L C 2.463 179.287 176.870 -0.076 0.000 1.079 100 L CA 0.620 55.263 54.840 -0.329 0.000 0.752 100 L CB -0.562 41.169 42.059 -0.548 0.000 0.906 100 L HN 0.194 nan 8.230 nan 0.000 0.436 101 L N -0.562 120.621 121.223 -0.068 0.000 2.056 101 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 101 L C 2.607 179.493 176.870 0.027 0.000 1.078 101 L CA 1.621 56.440 54.840 -0.034 0.000 0.749 101 L CB -0.461 41.535 42.059 -0.105 0.000 0.901 101 L HN 0.068 nan 8.230 nan 0.000 0.433 102 S N -1.106 114.621 115.700 0.045 0.000 2.365 102 S HA -0.319 4.150 4.470 -0.001 0.000 0.225 102 S C 1.952 176.627 174.600 0.125 0.000 1.039 102 S CA 1.662 59.913 58.200 0.084 0.000 1.033 102 S CB -0.696 62.554 63.200 0.083 0.000 0.887 102 S HN 0.786 nan 8.310 nan 0.000 0.447 103 H N 0.555 119.658 119.070 0.056 0.000 2.319 103 H HA -0.088 4.467 4.556 -0.002 0.000 0.299 103 H C 2.114 177.503 175.328 0.102 0.000 1.092 103 H CA 1.953 58.057 56.048 0.094 0.000 1.302 103 H CB -0.753 29.073 29.762 0.108 0.000 1.373 103 H HN 0.390 nan 8.280 nan 0.000 0.497 104 C N 0.012 119.319 119.300 0.012 0.000 2.435 104 C HA -0.039 4.420 4.460 -0.001 0.000 0.279 104 C C 2.755 177.696 174.990 -0.080 0.000 1.321 104 C CA 0.425 59.402 59.018 -0.068 0.000 1.752 104 C CB -1.110 26.663 27.740 0.054 0.000 1.959 104 C HN 0.534 nan 8.230 nan 0.000 0.500 105 L N 0.394 121.610 121.223 -0.011 0.000 2.056 105 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 105 L C 2.385 179.259 176.870 0.007 0.000 1.078 105 L CA 1.589 56.453 54.840 0.040 0.000 0.749 105 L CB -1.087 41.035 42.059 0.106 0.000 0.901 105 L HN 0.320 nan 8.230 nan 0.000 0.433 106 L N -1.833 119.383 121.223 -0.012 0.000 2.017 106 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 106 L C 2.459 179.151 176.870 -0.297 0.000 1.073 106 L CA 0.992 55.802 54.840 -0.051 0.000 0.745 106 L CB -0.456 41.630 42.059 0.044 0.000 0.894 106 L HN 0.084 nan 8.230 nan 0.000 0.432 107 V N -0.362 119.357 119.914 -0.324 0.000 2.287 107 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 107 V C 2.562 178.457 176.094 -0.330 0.000 1.053 107 V CA 2.448 64.533 62.300 -0.358 0.000 1.027 107 V CB -0.800 30.816 31.823 -0.345 0.000 0.646 107 V HN 0.510 nan 8.190 nan 0.000 0.447 108 T N 0.516 114.930 114.554 -0.234 0.000 2.684 108 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 108 T C 1.877 176.429 174.700 -0.248 0.000 1.036 108 T CA 1.788 63.782 62.100 -0.178 0.000 1.148 108 T CB -0.364 68.450 68.868 -0.090 0.000 0.863 108 T HN 0.302 nan 8.240 nan 0.000 0.436 109 L N 0.777 121.836 121.223 -0.275 0.000 2.017 109 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 109 L C 3.123 179.687 176.870 -0.510 0.000 1.073 109 L CA 1.328 55.993 54.840 -0.292 0.000 0.745 109 L CB -0.818 41.190 42.059 -0.085 0.000 0.894 109 L HN 0.256 nan 8.230 nan 0.000 0.432 110 A N 0.195 122.457 122.820 -0.930 0.000 1.892 110 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 110 A C 2.483 179.747 177.584 -0.534 0.000 1.188 110 A CA 2.023 53.375 52.037 -1.141 0.000 0.631 110 A CB -0.798 17.501 19.000 -1.169 0.000 0.822 110 A HN 0.432 nan 8.150 nan 0.000 0.447 111 A N -2.144 120.399 122.820 -0.462 0.000 2.067 111 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 111 A C 1.904 179.160 177.584 -0.547 0.000 1.158 111 A CA 1.459 53.229 52.037 -0.445 0.000 0.661 111 A CB -0.602 18.121 19.000 -0.462 0.000 0.801 111 A HN 0.716 nan 8.150 nan 0.000 0.452 112 H N -1.877 116.952 119.070 -0.402 0.000 2.885 112 H HA 0.316 4.871 4.556 -0.002 0.000 0.260 112 H C -0.056 175.133 175.328 -0.231 0.000 0.985 112 H CA 0.195 56.013 56.048 -0.383 0.000 1.210 112 H CB 0.477 29.784 29.762 -0.758 0.000 1.466 112 H HN 0.306 nan 8.280 nan 0.000 0.493 113 L N 3.384 124.554 121.223 -0.089 0.000 2.825 113 L HA 0.191 4.530 4.340 -0.001 0.000 0.236 113 L C -1.553 175.335 176.870 0.030 0.000 1.301 113 L CA -1.321 53.517 54.840 -0.004 0.000 0.977 113 L CB 1.070 43.161 42.059 0.054 0.000 1.300 113 L HN -0.048 nan 8.230 nan 0.000 0.486 114 P HA -0.267 nan 4.420 nan 0.000 0.216 114 P C 1.401 178.738 177.300 0.062 0.000 1.157 114 P CA 1.823 64.933 63.100 0.018 0.000 0.880 114 P CB 0.483 32.173 31.700 -0.018 0.000 0.791 115 A N 0.462 123.309 122.820 0.046 0.000 1.930 115 A HA -0.123 4.196 4.320 -0.001 0.000 0.215 115 A C 2.111 179.733 177.584 0.063 0.000 1.176 115 A CA 1.221 53.286 52.037 0.046 0.000 0.632 115 A CB -0.712 18.304 19.000 0.027 0.000 0.819 115 A HN 0.216 nan 8.150 nan 0.000 0.445 116 E N -1.000 119.250 120.200 0.083 0.000 2.299 116 E HA -0.031 4.318 4.350 -0.001 0.000 0.193 116 E C 0.231 176.911 176.600 0.133 0.000 0.998 116 E CA 0.049 56.504 56.400 0.092 0.000 0.851 116 E CB -0.450 29.305 29.700 0.091 0.000 0.795 116 E HN 0.521 nan 8.360 nan 0.000 0.492 117 F N 4.436 124.391 119.950 0.007 0.000 2.651 117 F HA 0.028 4.554 4.527 -0.001 0.000 0.369 117 F C 0.617 176.441 175.800 0.040 0.000 1.187 117 F CA -0.232 57.776 58.000 0.014 0.000 1.335 117 F CB -0.517 38.467 39.000 -0.025 0.000 1.707 117 F HN -0.195 nan 8.300 nan 0.000 0.637 118 T N 0.308 114.803 114.554 -0.099 0.000 2.788 118 T HA 0.251 4.600 4.350 -0.001 0.000 0.287 118 T C -1.535 173.054 174.700 -0.184 0.000 1.007 118 T CA -1.613 60.432 62.100 -0.091 0.000 1.005 118 T CB 1.352 70.193 68.868 -0.045 0.000 1.012 118 T HN 0.075 nan 8.240 nan 0.000 0.530 119 P HA -0.064 nan 4.420 nan 0.000 0.216 119 P C 1.683 178.902 177.300 -0.133 0.000 1.153 119 P CA 1.694 64.728 63.100 -0.109 0.000 0.858 119 P CB -0.312 31.350 31.700 -0.065 0.000 0.789 120 A N -0.797 121.965 122.820 -0.097 0.000 1.877 120 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 120 A C 2.344 179.878 177.584 -0.083 0.000 1.186 120 A CA 1.830 53.821 52.037 -0.077 0.000 0.620 120 A CB -1.667 17.303 19.000 -0.050 0.000 0.822 120 A HN 0.031 nan 8.150 nan 0.000 0.443 121 V N -0.417 119.431 119.914 -0.110 0.000 2.358 121 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 121 V C 2.413 178.420 176.094 -0.144 0.000 1.047 121 V CA 2.212 64.450 62.300 -0.103 0.000 1.035 121 V CB -1.046 30.723 31.823 -0.090 0.000 0.658 121 V HN 0.864 nan 8.190 nan 0.000 0.452 122 H N 0.320 119.089 119.070 -0.501 0.000 2.319 122 H HA -0.206 4.350 4.556 -0.001 0.000 0.299 122 H C 2.258 177.489 175.328 -0.162 0.000 1.092 122 H CA 1.543 57.241 56.048 -0.583 0.000 1.302 122 H CB 0.078 29.359 29.762 -0.801 0.000 1.373 122 H HN 0.412 nan 8.280 nan 0.000 0.497 123 A N 0.225 123.011 122.820 -0.056 0.000 1.883 123 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 123 A C 2.614 180.218 177.584 0.033 0.000 1.186 123 A CA 1.901 53.908 52.037 -0.049 0.000 0.624 123 A CB -0.840 18.108 19.000 -0.087 0.000 0.822 123 A HN 0.516 nan 8.150 nan 0.000 0.444 124 S N -0.265 115.453 115.700 0.030 0.000 2.368 124 S HA -0.054 4.415 4.470 -0.001 0.000 0.224 124 S C 1.836 176.513 174.600 0.128 0.000 1.029 124 S CA 1.308 59.543 58.200 0.058 0.000 0.988 124 S CB -0.417 62.795 63.200 0.021 0.000 0.838 124 S HN 0.488 nan 8.310 nan 0.000 0.462 125 L N 1.032 122.347 121.223 0.154 0.000 2.046 125 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 125 L C 2.382 179.430 176.870 0.296 0.000 1.077 125 L CA 1.379 56.372 54.840 0.255 0.000 0.747 125 L CB -0.505 41.723 42.059 0.282 0.000 0.896 125 L HN 0.262 nan 8.230 nan 0.000 0.432 126 D N 0.148 120.699 120.400 0.251 0.000 2.097 126 D HA -0.190 4.449 4.640 -0.001 0.000 0.195 126 D C 2.167 178.560 176.300 0.156 0.000 0.989 126 D CA 1.393 55.524 54.000 0.218 0.000 0.827 126 D CB 0.171 41.105 40.800 0.223 0.000 0.966 126 D HN 0.092 nan 8.370 nan 0.000 0.456 127 K N -0.783 119.699 120.400 0.137 0.000 2.057 127 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 127 K C 2.094 178.772 176.600 0.131 0.000 1.049 127 K CA 0.969 57.317 56.287 0.103 0.000 0.931 127 K CB -0.364 32.185 32.500 0.082 0.000 0.714 127 K HN 0.174 nan 8.250 nan 0.000 0.440 128 F N 1.979 121.943 119.950 0.023 0.000 2.069 128 F HA -0.195 4.330 4.527 -0.002 0.000 0.298 128 F C 1.741 177.539 175.800 -0.003 0.000 1.113 128 F CA 1.468 59.469 58.000 0.002 0.000 1.214 128 F CB -0.375 38.626 39.000 0.002 0.000 0.978 128 F HN -0.121 nan 8.300 nan 0.000 0.474 129 L N -0.001 121.202 121.223 -0.032 0.000 2.131 129 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 129 L C 2.767 179.557 176.870 -0.132 0.000 1.092 129 L CA 1.071 55.816 54.840 -0.158 0.000 0.759 129 L CB -1.233 40.847 42.059 0.035 0.000 0.903 129 L HN 0.292 nan 8.230 nan 0.000 0.435 130 A N -0.849 121.939 122.820 -0.053 0.000 1.930 130 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 130 A C 2.539 180.058 177.584 -0.109 0.000 1.175 130 A CA 1.994 54.000 52.037 -0.052 0.000 0.627 130 A CB -0.540 18.454 19.000 -0.011 0.000 0.815 130 A HN 0.329 nan 8.150 nan 0.000 0.443 131 S N -0.544 115.077 115.700 -0.133 0.000 2.356 131 S HA -0.124 4.345 4.470 -0.001 0.000 0.223 131 S C 1.940 176.404 174.600 -0.228 0.000 1.032 131 S CA 1.442 59.551 58.200 -0.150 0.000 1.005 131 S CB -0.409 62.718 63.200 -0.120 0.000 0.867 131 S HN 0.346 nan 8.310 nan 0.000 0.449 132 V N 1.538 121.238 119.914 -0.357 0.000 2.343 132 V HA -0.162 3.957 4.120 -0.001 0.000 0.247 132 V C 2.394 178.330 176.094 -0.263 0.000 1.051 132 V CA 1.954 64.037 62.300 -0.363 0.000 1.036 132 V CB -0.924 30.584 31.823 -0.525 0.000 0.654 132 V HN 0.420 nan 8.190 nan 0.000 0.451 133 S N -0.379 115.190 115.700 -0.218 0.000 2.382 133 S HA -0.205 4.264 4.470 -0.001 0.000 0.228 133 S C 2.073 176.454 174.600 -0.365 0.000 1.027 133 S CA 1.910 59.965 58.200 -0.242 0.000 0.991 133 S CB -0.437 62.714 63.200 -0.082 0.000 0.823 133 S HN 0.689 nan 8.310 nan 0.000 0.469 134 T N 2.132 116.535 114.554 -0.252 0.000 2.746 134 T HA -0.059 4.290 4.350 -0.001 0.000 0.267 134 T C 1.954 176.516 174.700 -0.230 0.000 1.039 134 T CA 1.245 63.214 62.100 -0.219 0.000 1.142 134 T CB -0.408 68.374 68.868 -0.144 0.000 0.866 134 T HN 0.196 nan 8.240 nan 0.000 0.444 135 V N 1.667 121.451 119.914 -0.217 0.000 2.261 135 V HA -0.091 4.028 4.120 -0.001 0.000 0.246 135 V C 2.442 178.398 176.094 -0.231 0.000 1.047 135 V CA 1.457 63.645 62.300 -0.187 0.000 1.015 135 V CB -0.693 31.036 31.823 -0.155 0.000 0.642 135 V HN 0.455 nan 8.190 nan 0.000 0.446 136 L N -0.446 120.587 121.223 -0.316 0.000 2.450 136 L HA -0.114 4.226 4.340 -0.001 0.000 0.224 136 L C 2.031 178.621 176.870 -0.466 0.000 1.149 136 L CA 1.380 55.992 54.840 -0.380 0.000 0.816 136 L CB -0.543 41.249 42.059 -0.446 0.000 0.932 136 L HN 0.342 nan 8.230 nan 0.000 0.449 137 T N -1.998 112.260 114.554 -0.493 0.000 3.040 137 T HA 0.029 4.378 4.350 -0.001 0.000 0.266 137 T C 1.755 176.306 174.700 -0.247 0.000 1.005 137 T CA 0.629 62.472 62.100 -0.430 0.000 0.906 137 T CB 0.272 68.780 68.868 -0.600 0.000 1.082 137 T HN 0.428 nan 8.240 nan 0.000 0.531 138 S N 1.409 116.987 115.700 -0.203 0.000 2.423 138 S HA -0.009 4.460 4.470 -0.001 0.000 0.231 138 S C 1.491 176.031 174.600 -0.100 0.000 1.014 138 S CA 0.783 58.903 58.200 -0.135 0.000 0.965 138 S CB -0.245 62.887 63.200 -0.114 0.000 0.785 138 S HN 0.385 nan 8.310 nan 0.000 0.495 139 K N 0.860 121.193 120.400 -0.112 0.000 2.399 139 K HA 0.504 4.823 4.320 -0.001 0.000 0.204 139 K C 1.694 178.245 176.600 -0.082 0.000 1.023 139 K CA 0.349 56.589 56.287 -0.077 0.000 1.127 139 K CB 0.220 32.668 32.500 -0.086 0.000 0.856 139 K HN 0.383 nan 8.250 nan 0.000 0.514 140 A N 2.274 125.039 122.820 -0.093 0.000 1.978 140 A HA -0.162 4.157 4.320 -0.001 0.000 0.220 140 A C 1.038 178.617 177.584 -0.009 0.000 1.170 140 A CA 1.240 53.238 52.037 -0.065 0.000 0.636 140 A CB -0.301 18.657 19.000 -0.070 0.000 0.810 140 A HN 0.463 nan 8.150 nan 0.000 0.448 141 R N 0.000 120.498 120.500 -0.003 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.110 56.100 0.016 0.000 0.921 141 R CB 0.000 30.306 30.300 0.010 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535