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 1n1q_1_D DATA FIRST_RESID 6 DATA SEQUENCE QQLVAVLLNR QVANWVVLYV KLHNFHWNVN GPNFFTLHEK FEELYTEASG DATA SEQUENCE HIDTLAERVL SIGGSPIATL AASLEEASIK EATGGESAAE MVSSVVNDFV DATA SEQUENCE DLVGELKVAR DVADEADDEA TADMLDAIEA GLEKHVWMLE AFLE 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.003 176.000 0.004 0.000 1.003 6 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 6 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 7 Q N 0.142 119.945 119.800 0.005 0.000 2.385 7 Q HA 0.638 4.978 4.340 0.000 0.000 0.262 7 Q C -0.655 175.348 176.000 0.006 0.000 1.050 7 Q CA -1.148 54.658 55.803 0.005 0.000 0.903 7 Q CB 1.067 29.809 28.738 0.006 0.000 1.325 7 Q HN 0.442 nan 8.270 nan 0.000 0.485 8 L N 0.793 122.019 121.223 0.006 0.000 2.461 8 L HA -0.040 4.300 4.340 0.000 0.000 0.272 8 L C 1.055 177.929 176.870 0.007 0.000 1.197 8 L CA 0.628 55.471 54.840 0.006 0.000 0.836 8 L CB 0.887 42.950 42.059 0.006 0.000 1.105 8 L HN 0.647 nan 8.230 nan 0.000 0.477 9 V N 3.276 123.195 119.914 0.007 0.000 2.343 9 V HA -0.297 3.823 4.120 0.000 0.000 0.247 9 V C 2.234 178.334 176.094 0.010 0.000 1.051 9 V CA 1.899 64.204 62.300 0.008 0.000 1.036 9 V CB -0.976 30.851 31.823 0.007 0.000 0.654 9 V HN 1.005 nan 8.190 nan 0.000 0.451 10 A N -0.314 122.512 122.820 0.009 0.000 1.933 10 A HA -0.158 4.162 4.320 0.000 0.000 0.218 10 A C 2.384 179.976 177.584 0.013 0.000 1.175 10 A CA 2.044 54.087 52.037 0.011 0.000 0.628 10 A CB -0.602 18.404 19.000 0.009 0.000 0.814 10 A HN 0.358 nan 8.150 nan 0.000 0.444 11 V N -0.029 119.892 119.914 0.012 0.000 2.358 11 V HA -0.233 3.887 4.120 0.000 0.000 0.246 11 V C 2.529 178.632 176.094 0.015 0.000 1.047 11 V CA 1.884 64.191 62.300 0.012 0.000 1.035 11 V CB -0.702 31.127 31.823 0.009 0.000 0.658 11 V HN 0.575 nan 8.190 nan 0.000 0.452 12 L N -1.052 120.180 121.223 0.015 0.000 2.093 12 L HA -0.153 4.187 4.340 0.000 0.000 0.208 12 L C 2.421 179.307 176.870 0.026 0.000 1.085 12 L CA 0.851 55.702 54.840 0.018 0.000 0.755 12 L CB -0.499 41.569 42.059 0.015 0.000 0.904 12 L HN 0.297 nan 8.230 nan 0.000 0.435 13 L N 0.061 121.300 121.223 0.027 0.000 2.017 13 L HA -0.188 4.152 4.340 0.000 0.000 0.208 13 L C 2.291 179.189 176.870 0.047 0.000 1.073 13 L CA 1.660 56.521 54.840 0.036 0.000 0.745 13 L CB -1.097 40.978 42.059 0.027 0.000 0.894 13 L HN 0.274 nan 8.230 nan 0.000 0.432 14 N N -0.806 117.915 118.700 0.036 0.000 2.364 14 N HA -0.167 4.573 4.740 0.000 0.000 0.183 14 N C 1.965 177.499 175.510 0.041 0.000 1.022 14 N CA 0.460 53.533 53.050 0.038 0.000 0.883 14 N CB -0.174 38.328 38.487 0.025 0.000 0.965 14 N HN 0.216 nan 8.380 nan 0.000 0.438 15 R N 0.958 121.478 120.500 0.034 0.000 2.092 15 R HA -0.029 4.311 4.340 0.000 0.000 0.231 15 R C 1.393 177.714 176.300 0.035 0.000 1.119 15 R CA 1.088 57.202 56.100 0.025 0.000 0.970 15 R CB 0.057 30.367 30.300 0.016 0.000 0.864 15 R HN 0.278 nan 8.270 nan 0.000 0.440 16 Q N -0.176 119.665 119.800 0.069 0.000 2.245 16 Q HA -0.010 4.330 4.340 0.000 0.000 0.201 16 Q C 2.210 178.344 176.000 0.224 0.000 0.955 16 Q CA 0.646 56.529 55.803 0.132 0.000 0.870 16 Q CB -0.242 28.607 28.738 0.186 0.000 0.945 16 Q HN 0.141 nan 8.270 nan 0.000 0.461 17 V N 1.377 121.388 119.914 0.161 0.000 2.295 17 V HA -0.255 3.865 4.120 0.000 0.000 0.246 17 V C 2.349 178.526 176.094 0.138 0.000 1.049 17 V CA 1.862 64.259 62.300 0.161 0.000 1.024 17 V CB -1.029 30.848 31.823 0.089 0.000 0.648 17 V HN 0.321 nan 8.190 nan 0.000 0.447 18 A N 0.183 123.049 122.820 0.078 0.000 1.902 18 A HA -0.231 4.089 4.320 0.000 0.000 0.217 18 A C 2.079 179.675 177.584 0.021 0.000 1.181 18 A CA 2.023 54.086 52.037 0.043 0.000 0.623 18 A CB -0.682 18.329 19.000 0.019 0.000 0.818 18 A HN 0.580 nan 8.150 nan 0.000 0.443 19 N N -0.963 117.724 118.700 -0.022 0.000 2.120 19 N HA -0.182 4.558 4.740 0.000 0.000 0.188 19 N C 1.474 176.859 175.510 -0.208 0.000 1.024 19 N CA 1.477 54.432 53.050 -0.158 0.000 0.852 19 N CB -0.525 37.797 38.487 -0.275 0.000 1.003 19 N HN 0.764 nan 8.380 nan 0.000 0.424 20 W N 0.688 122.025 121.300 0.061 0.000 2.467 20 W HA 0.032 4.692 4.660 -0.000 0.000 0.275 20 W C 2.108 178.690 176.519 0.105 0.000 1.239 20 W CA 0.035 57.440 57.345 0.101 0.000 1.266 20 W CB -0.256 29.274 29.460 0.118 0.000 1.112 20 W HN -0.174 nan 8.180 nan 0.000 0.576 21 V N -0.554 119.502 119.914 0.237 0.000 2.358 21 V HA -0.261 3.859 4.120 0.000 0.000 0.246 21 V C 1.891 178.070 176.094 0.142 0.000 1.047 21 V CA 1.362 63.760 62.300 0.164 0.000 1.035 21 V CB -1.019 30.857 31.823 0.088 0.000 0.658 21 V HN -0.001 nan 8.190 nan 0.000 0.452 22 V N -0.255 119.698 119.914 0.065 0.000 2.307 22 V HA -0.231 3.889 4.120 0.000 0.000 0.245 22 V C 2.311 178.396 176.094 -0.014 0.000 1.045 22 V CA 1.914 64.217 62.300 0.005 0.000 1.024 22 V CB -0.444 31.350 31.823 -0.049 0.000 0.651 22 V HN 0.432 nan 8.190 nan 0.000 0.449 23 L N -1.286 119.928 121.223 -0.014 0.000 2.131 23 L HA -0.218 4.122 4.340 0.000 0.000 0.210 23 L C 2.444 179.371 176.870 0.095 0.000 1.092 23 L CA 1.775 56.600 54.840 -0.025 0.000 0.759 23 L CB -0.639 41.367 42.059 -0.089 0.000 0.903 23 L HN 0.441 nan 8.230 nan 0.000 0.435 24 Y N 0.017 120.384 120.300 0.111 0.000 2.165 24 Y HA -0.264 4.287 4.550 0.000 0.000 0.286 24 Y C 2.296 178.213 175.900 0.028 0.000 1.155 24 Y CA 1.787 59.959 58.100 0.121 0.000 1.164 24 Y CB -0.199 38.335 38.460 0.123 0.000 0.978 24 Y HN -0.130 nan 8.280 nan 0.000 0.513 25 V N 0.310 120.207 119.914 -0.028 0.000 2.649 25 V HA -0.184 3.936 4.120 0.000 0.000 0.248 25 V C 2.345 178.253 176.094 -0.311 0.000 1.054 25 V CA 1.877 64.063 62.300 -0.191 0.000 1.073 25 V CB -0.447 31.344 31.823 -0.053 0.000 0.699 25 V HN 0.295 nan 8.190 nan 0.000 0.463 26 K N 0.091 120.297 120.400 -0.323 0.000 2.057 26 K HA -0.112 4.208 4.320 0.000 0.000 0.206 26 K C 2.077 178.158 176.600 -0.865 0.000 1.050 26 K CA 1.400 57.344 56.287 -0.572 0.000 0.935 26 K CB -0.143 32.045 32.500 -0.520 0.000 0.715 26 K HN 0.370 nan 8.250 nan 0.000 0.439 27 L N -0.039 120.832 121.223 -0.588 0.000 2.141 27 L HA -0.172 4.168 4.340 0.000 0.000 0.209 27 L C 2.507 179.061 176.870 -0.527 0.000 1.094 27 L CA 0.852 55.386 54.840 -0.511 0.000 0.763 27 L CB -0.492 41.470 42.059 -0.161 0.000 0.908 27 L HN 0.343 nan 8.230 nan 0.000 0.437 28 H N -0.389 118.220 119.070 -0.769 0.000 2.357 28 H HA -0.139 4.417 4.556 0.000 0.000 0.301 28 H C 2.115 176.696 175.328 -1.246 0.000 1.082 28 H CA 1.376 56.649 56.048 -1.292 0.000 1.342 28 H CB -0.007 28.703 29.762 -1.754 0.000 1.389 28 H HN 0.355 nan 8.280 nan 0.000 0.511 29 N N 1.134 119.452 118.700 -0.636 0.000 2.069 29 N HA -0.170 4.570 4.740 0.000 0.000 0.191 29 N C 1.981 177.501 175.510 0.017 0.000 1.031 29 N CA 1.245 54.188 53.050 -0.179 0.000 0.852 29 N CB -0.516 37.837 38.487 -0.224 0.000 1.018 29 N HN 0.298 nan 8.380 nan 0.000 0.423 30 F N -0.286 119.439 119.950 -0.375 0.000 2.186 30 F HA -0.162 4.366 4.527 0.000 0.000 0.299 30 F C 2.621 178.294 175.800 -0.211 0.000 1.090 30 F CA 0.730 58.410 58.000 -0.534 0.000 1.307 30 F CB -0.404 37.742 39.000 -1.424 0.000 1.019 30 F HN 0.255 nan 8.300 nan 0.000 0.489 31 H N -0.334 118.685 119.070 -0.086 0.000 2.352 31 H HA -0.223 4.333 4.556 0.000 0.000 0.299 31 H C 1.941 177.482 175.328 0.356 0.000 1.097 31 H CA 2.303 58.417 56.048 0.111 0.000 1.311 31 H CB -0.266 29.390 29.762 -0.177 0.000 1.377 31 H HN 0.133 nan 8.280 nan 0.000 0.504 32 W N 0.416 121.884 121.300 0.281 0.000 2.441 32 W HA 0.054 4.713 4.660 -0.000 0.000 0.302 32 W C 1.655 178.291 176.519 0.195 0.000 1.191 32 W CA 0.451 57.927 57.345 0.220 0.000 1.327 32 W CB -0.742 28.834 29.460 0.193 0.000 1.128 32 W HN 0.306 nan 8.180 nan 0.000 0.522 33 N N 0.195 119.145 118.700 0.417 0.000 2.412 33 N HA -0.027 4.713 4.740 0.000 0.000 0.184 33 N C 0.620 176.269 175.510 0.231 0.000 1.101 33 N CA 0.147 53.364 53.050 0.279 0.000 0.881 33 N CB 0.353 38.981 38.487 0.236 0.000 0.969 33 N HN -0.165 nan 8.380 nan 0.000 0.459 34 V N 2.538 122.618 119.914 0.276 0.000 2.872 34 V HA 0.046 4.166 4.120 0.000 0.000 0.307 34 V C -0.089 176.207 176.094 0.337 0.000 1.072 34 V CA 0.028 62.479 62.300 0.252 0.000 1.148 34 V CB 0.564 32.560 31.823 0.289 0.000 0.954 34 V HN 0.534 nan 8.190 nan 0.000 0.490 35 N N 3.348 122.186 118.700 0.229 0.000 3.039 35 N HA 0.836 5.576 4.740 0.000 0.000 0.257 35 N C -0.424 175.158 175.510 0.120 0.000 1.497 35 N CA 0.104 53.254 53.050 0.167 0.000 0.861 35 N CB 1.325 39.827 38.487 0.025 0.000 1.479 35 N HN 1.520 nan 8.380 nan 0.000 0.547 36 G N -1.488 107.348 108.800 0.059 0.000 2.592 36 G HA2 -0.069 3.891 3.960 0.000 0.000 0.684 36 G HA3 -0.069 3.891 3.960 0.000 0.000 0.684 36 G C -2.291 172.663 174.900 0.089 0.000 1.291 36 G CA -0.302 44.834 45.100 0.061 0.000 0.891 36 G HN 0.606 nan 8.290 nan 0.000 0.544 37 P HA -0.009 nan 4.420 nan 0.000 0.221 37 P C 1.091 178.481 177.300 0.151 0.000 1.145 37 P CA 1.501 64.666 63.100 0.109 0.000 0.795 37 P CB -0.082 31.663 31.700 0.076 0.000 0.775 38 N N -1.993 116.796 118.700 0.148 0.000 2.276 38 N HA 0.108 4.848 4.740 0.000 0.000 0.212 38 N C 0.829 176.387 175.510 0.080 0.000 1.127 38 N CA -0.318 52.825 53.050 0.155 0.000 0.834 38 N CB -0.638 37.993 38.487 0.240 0.000 1.014 38 N HN 0.006 nan 8.380 nan 0.000 0.491 39 F N 0.753 120.665 119.950 -0.064 0.000 2.065 39 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 39 F C 1.328 177.000 175.800 -0.214 0.000 1.112 39 F CA 1.736 59.611 58.000 -0.209 0.000 1.212 39 F CB -0.299 38.433 39.000 -0.447 0.000 0.975 39 F HN 0.025 nan 8.300 nan 0.000 0.476 40 F N 0.153 120.058 119.950 -0.074 0.000 2.134 40 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 40 F C 2.535 178.235 175.800 -0.167 0.000 1.097 40 F CA 1.764 59.677 58.000 -0.145 0.000 1.264 40 F CB -1.258 37.784 39.000 0.070 0.000 1.001 40 F HN -0.090 nan 8.300 nan 0.000 0.479 41 T N 0.673 115.251 114.554 0.039 0.000 2.708 41 T HA -0.131 4.219 4.350 0.000 0.000 0.266 41 T C 2.116 176.663 174.700 -0.255 0.000 1.037 41 T CA 1.222 63.285 62.100 -0.062 0.000 1.146 41 T CB -0.467 68.394 68.868 -0.010 0.000 0.865 41 T HN 0.159 nan 8.240 nan 0.000 0.435 42 L N -0.069 120.940 121.223 -0.357 0.000 2.109 42 L HA -0.041 4.299 4.340 0.000 0.000 0.207 42 L C 2.566 179.099 176.870 -0.562 0.000 1.086 42 L CA 1.308 55.758 54.840 -0.652 0.000 0.760 42 L CB -0.593 41.129 42.059 -0.561 0.000 0.910 42 L HN 0.331 nan 8.230 nan 0.000 0.437 43 H N 0.416 119.162 119.070 -0.540 0.000 2.352 43 H HA -0.251 4.305 4.556 0.000 0.000 0.299 43 H C 2.214 177.456 175.328 -0.143 0.000 1.097 43 H CA 2.247 58.017 56.048 -0.463 0.000 1.311 43 H CB 0.153 29.317 29.762 -0.996 0.000 1.377 43 H HN 0.349 nan 8.280 nan 0.000 0.504 44 E N -0.282 119.801 120.200 -0.196 0.000 2.072 44 E HA -0.194 4.156 4.350 0.000 0.000 0.190 44 E C 2.151 178.595 176.600 -0.260 0.000 0.982 44 E CA 0.977 57.272 56.400 -0.176 0.000 0.803 44 E CB -0.012 29.635 29.700 -0.088 0.000 0.755 44 E HN 0.264 nan 8.360 nan 0.000 0.453 45 K N 0.326 120.510 120.400 -0.360 0.000 2.032 45 K HA -0.142 4.178 4.320 0.000 0.000 0.209 45 K C 1.771 178.153 176.600 -0.363 0.000 1.048 45 K CA 1.768 57.803 56.287 -0.419 0.000 0.927 45 K CB -0.487 31.635 32.500 -0.631 0.000 0.712 45 K HN 0.193 nan 8.250 nan 0.000 0.441 46 F N 0.640 120.454 119.950 -0.226 0.000 2.216 46 F HA -0.148 4.379 4.527 0.000 0.000 0.300 46 F C 2.417 177.909 175.800 -0.513 0.000 1.085 46 F CA 1.100 58.964 58.000 -0.226 0.000 1.326 46 F CB -0.105 38.855 39.000 -0.067 0.000 1.027 46 F HN 0.310 nan 8.300 nan 0.000 0.497 47 E N 1.026 120.896 120.200 -0.550 0.000 2.072 47 E HA -0.256 4.094 4.350 0.000 0.000 0.191 47 E C 2.124 178.097 176.600 -1.045 0.000 0.985 47 E CA 1.194 56.741 56.400 -1.421 0.000 0.801 47 E CB -0.226 28.919 29.700 -0.924 0.000 0.750 47 E HN 0.505 nan 8.360 nan 0.000 0.452 48 E N 0.521 120.410 120.200 -0.519 0.000 2.085 48 E HA -0.220 4.130 4.350 0.000 0.000 0.194 48 E C 2.239 178.688 176.600 -0.251 0.000 0.994 48 E CA 1.308 57.520 56.400 -0.313 0.000 0.801 48 E CB -0.090 29.497 29.700 -0.189 0.000 0.743 48 E HN 0.375 nan 8.360 nan 0.000 0.453 49 L N 0.360 121.454 121.223 -0.214 0.000 2.072 49 L HA -0.157 4.183 4.340 0.000 0.000 0.205 49 L C 2.715 179.616 176.870 0.052 0.000 1.079 49 L CA 1.279 56.099 54.840 -0.034 0.000 0.752 49 L CB -0.719 41.386 42.059 0.076 0.000 0.906 49 L HN 0.353 nan 8.230 nan 0.000 0.436 50 Y N -1.344 118.897 120.300 -0.098 0.000 2.439 50 Y HA -0.045 4.505 4.550 0.000 0.000 0.292 50 Y C 2.364 178.267 175.900 0.006 0.000 1.130 50 Y CA 0.823 58.855 58.100 -0.113 0.000 1.254 50 Y CB -1.826 36.293 38.460 -0.568 0.000 1.000 50 Y HN -0.087 nan 8.280 nan 0.000 0.554 51 T N 0.665 115.206 114.554 -0.021 0.000 2.777 51 T HA -0.145 4.205 4.350 0.000 0.000 0.266 51 T C 1.547 176.222 174.700 -0.041 0.000 1.040 51 T CA 1.770 63.890 62.100 0.033 0.000 1.141 51 T CB -0.175 68.611 68.868 -0.137 0.000 0.868 51 T HN 0.516 nan 8.240 nan 0.000 0.444 52 E N 0.862 120.989 120.200 -0.122 0.000 2.106 52 E HA -0.030 4.320 4.350 0.000 0.000 0.192 52 E C 2.561 178.821 176.600 -0.567 0.000 0.984 52 E CA 0.810 57.007 56.400 -0.338 0.000 0.806 52 E CB -0.179 29.389 29.700 -0.219 0.000 0.750 52 E HN 0.458 nan 8.360 nan 0.000 0.458 53 A N 0.944 123.693 122.820 -0.117 0.000 1.883 53 A HA -0.247 4.073 4.320 0.000 0.000 0.217 53 A C 2.271 179.865 177.584 0.016 0.000 1.186 53 A CA 1.915 54.011 52.037 0.097 0.000 0.624 53 A CB -0.790 18.580 19.000 0.617 0.000 0.822 53 A HN 0.243 nan 8.150 nan 0.000 0.444 54 S N -0.703 115.055 115.700 0.096 0.000 2.383 54 S HA -0.078 4.392 4.470 0.000 0.000 0.229 54 S C 1.982 176.497 174.600 -0.141 0.000 1.030 54 S CA 1.871 60.042 58.200 -0.047 0.000 1.002 54 S CB -0.655 62.572 63.200 0.045 0.000 0.829 54 S HN 0.733 nan 8.310 nan 0.000 0.467 55 G N 0.457 109.114 108.800 -0.237 0.000 2.403 55 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 55 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 55 G C 1.313 176.046 174.900 -0.278 0.000 1.154 55 G CA 0.710 45.647 45.100 -0.272 0.000 0.784 55 G HN 0.588 nan 8.290 nan 0.000 0.538 56 H N 0.652 119.522 119.070 -0.334 0.000 2.357 56 H HA 0.010 4.566 4.556 0.000 0.000 0.301 56 H C 2.750 177.930 175.328 -0.247 0.000 1.082 56 H CA 0.729 56.503 56.048 -0.457 0.000 1.342 56 H CB -0.277 28.809 29.762 -1.126 0.000 1.389 56 H HN 0.183 nan 8.280 nan 0.000 0.511 57 I N 1.003 121.555 120.570 -0.030 0.000 2.118 57 I HA -0.268 3.902 4.170 0.000 0.000 0.241 57 I C 2.253 178.363 176.117 -0.011 0.000 1.070 57 I CA 1.603 62.920 61.300 0.028 0.000 1.327 57 I CB -0.900 37.099 38.000 -0.002 0.000 1.034 57 I HN 0.170 nan 8.210 nan 0.000 0.405 58 D N 0.505 120.876 120.400 -0.049 0.000 2.097 58 D HA -0.157 4.483 4.640 0.000 0.000 0.197 58 D C 2.245 178.526 176.300 -0.031 0.000 0.984 58 D CA 2.140 56.114 54.000 -0.044 0.000 0.826 58 D CB 0.096 40.861 40.800 -0.059 0.000 0.973 58 D HN 0.425 nan 8.370 nan 0.000 0.460 59 T N -1.357 113.175 114.554 -0.037 0.000 2.746 59 T HA -0.131 4.219 4.350 0.000 0.000 0.267 59 T C 2.319 177.012 174.700 -0.011 0.000 1.039 59 T CA 0.959 63.044 62.100 -0.025 0.000 1.142 59 T CB -0.744 68.109 68.868 -0.025 0.000 0.866 59 T HN 0.147 nan 8.240 nan 0.000 0.444 60 L N 1.175 122.397 121.223 -0.003 0.000 2.017 60 L HA 0.011 4.351 4.340 0.000 0.000 0.208 60 L C 3.407 180.288 176.870 0.018 0.000 1.073 60 L CA 1.413 56.262 54.840 0.016 0.000 0.745 60 L CB -0.862 41.227 42.059 0.049 0.000 0.894 60 L HN 0.405 nan 8.230 nan 0.000 0.432 61 A N -0.227 122.602 122.820 0.016 0.000 1.902 61 A HA -0.224 4.096 4.320 0.000 0.000 0.217 61 A C 2.138 179.724 177.584 0.003 0.000 1.181 61 A CA 1.716 53.760 52.037 0.012 0.000 0.623 61 A CB -0.451 18.552 19.000 0.006 0.000 0.818 61 A HN 0.469 nan 8.150 nan 0.000 0.443 62 E N -1.197 119.001 120.200 -0.003 0.000 2.274 62 E HA -0.152 4.198 4.350 0.000 0.000 0.194 62 E C 2.184 178.782 176.600 -0.003 0.000 0.996 62 E CA 0.816 57.213 56.400 -0.006 0.000 0.840 62 E CB -0.037 29.657 29.700 -0.011 0.000 0.772 62 E HN 0.453 nan 8.360 nan 0.000 0.491 63 R N 0.808 121.307 120.500 -0.001 0.000 2.090 63 R HA -0.071 4.269 4.340 0.000 0.000 0.228 63 R C 1.975 178.277 176.300 0.003 0.000 1.110 63 R CA 0.864 56.964 56.100 -0.000 0.000 0.973 63 R CB -0.614 29.686 30.300 0.001 0.000 0.869 63 R HN -0.011 nan 8.270 nan 0.000 0.440 64 V N 0.890 120.808 119.914 0.006 0.000 2.287 64 V HA -0.256 3.864 4.120 0.000 0.000 0.248 64 V C 2.300 178.396 176.094 0.004 0.000 1.053 64 V CA 2.009 64.313 62.300 0.007 0.000 1.027 64 V CB -0.468 31.362 31.823 0.011 0.000 0.646 64 V HN 0.291 nan 8.190 nan 0.000 0.447 65 L N -0.237 120.987 121.223 0.002 0.000 2.046 65 L HA -0.160 4.180 4.340 0.000 0.000 0.208 65 L C 2.535 179.405 176.870 -0.000 0.000 1.077 65 L CA 1.678 56.518 54.840 0.000 0.000 0.747 65 L CB -0.610 41.448 42.059 -0.002 0.000 0.896 65 L HN 0.278 nan 8.230 nan 0.000 0.432 66 S N 0.172 115.871 115.700 -0.001 0.000 2.469 66 S HA -0.064 4.406 4.470 0.000 0.000 0.238 66 S C 1.599 176.199 174.600 -0.001 0.000 0.998 66 S CA 1.158 59.357 58.200 -0.002 0.000 0.957 66 S CB -0.240 62.959 63.200 -0.003 0.000 0.764 66 S HN 0.561 nan 8.310 nan 0.000 0.514 67 I N -2.908 117.662 120.570 0.001 0.000 3.941 67 I HA 0.546 4.716 4.170 0.000 0.000 0.335 67 I C 1.082 177.200 176.117 0.002 0.000 1.402 67 I CA 0.124 61.425 61.300 0.001 0.000 1.112 67 I CB -0.004 37.997 38.000 0.002 0.000 1.043 67 I HN 0.192 nan 8.210 nan 0.000 0.395 68 G N 0.847 109.648 108.800 0.001 0.000 2.157 68 G HA2 -0.171 3.789 3.960 0.000 0.000 0.239 68 G HA3 -0.171 3.789 3.960 0.000 0.000 0.239 68 G C 0.425 175.326 174.900 0.002 0.000 0.982 68 G CA -0.257 44.843 45.100 0.001 0.000 0.650 68 G HN 0.838 nan 8.290 nan 0.000 0.527 69 G N -0.755 108.047 108.800 0.003 0.000 2.613 69 G HA2 0.643 4.603 3.960 0.000 0.000 0.303 69 G HA3 0.643 4.603 3.960 0.000 0.000 0.303 69 G C -0.309 174.594 174.900 0.004 0.000 1.312 69 G CA 0.338 45.440 45.100 0.004 0.000 1.036 69 G HN 0.791 nan 8.290 nan 0.000 0.513 70 S N 1.665 117.368 115.700 0.005 0.000 2.519 70 S HA 0.562 5.032 4.470 0.000 0.000 0.309 70 S C -2.444 172.160 174.600 0.007 0.000 1.100 70 S CA -0.732 57.470 58.200 0.004 0.000 1.059 70 S CB 2.188 65.390 63.200 0.004 0.000 1.008 70 S HN 0.541 nan 8.310 nan 0.000 0.478 71 P HA 0.269 nan 4.420 nan 0.000 0.275 71 P C -0.603 176.704 177.300 0.011 0.000 1.228 71 P CA -0.405 62.701 63.100 0.011 0.000 0.786 71 P CB 0.635 32.340 31.700 0.009 0.000 0.927 72 I N 1.891 122.471 120.570 0.017 0.000 2.533 72 I HA 0.111 4.281 4.170 0.000 0.000 0.284 72 I C 0.993 177.118 176.117 0.014 0.000 1.109 72 I CA 0.446 61.755 61.300 0.016 0.000 1.412 72 I CB 0.430 38.443 38.000 0.021 0.000 1.396 72 I HN 0.448 nan 8.210 nan 0.000 0.543 73 A N 4.888 127.713 122.820 0.008 0.000 3.045 73 A HA 0.456 4.776 4.320 0.000 0.000 0.244 73 A C -0.036 177.549 177.584 0.001 0.000 0.917 73 A CA -0.245 51.793 52.037 0.003 0.000 1.075 73 A CB 0.172 19.172 19.000 -0.001 0.000 1.202 73 A HN 0.676 nan 8.150 nan 0.000 0.486 74 T N -3.291 111.265 114.554 0.005 0.000 2.853 74 T HA 0.536 4.886 4.350 0.000 0.000 0.311 74 T C 0.695 175.399 174.700 0.008 0.000 1.307 74 T CA -0.651 61.452 62.100 0.004 0.000 1.019 74 T CB 0.748 69.618 68.868 0.004 0.000 1.264 74 T HN 0.009 nan 8.240 nan 0.000 0.497 75 L N 1.056 122.284 121.223 0.008 0.000 2.109 75 L HA 0.100 4.440 4.340 0.000 0.000 0.207 75 L C 3.166 180.041 176.870 0.008 0.000 1.086 75 L CA 1.457 56.304 54.840 0.011 0.000 0.760 75 L CB -1.035 41.032 42.059 0.012 0.000 0.910 75 L HN 0.949 nan 8.230 nan 0.000 0.437 76 A N 0.613 123.437 122.820 0.006 0.000 1.883 76 A HA -0.186 4.134 4.320 0.000 0.000 0.217 76 A C 2.535 180.121 177.584 0.004 0.000 1.186 76 A CA 1.927 53.966 52.037 0.004 0.000 0.624 76 A CB -0.664 18.338 19.000 0.003 0.000 0.822 76 A HN 0.389 nan 8.150 nan 0.000 0.444 77 A N -0.949 121.875 122.820 0.006 0.000 1.969 77 A HA 0.018 4.338 4.320 0.000 0.000 0.218 77 A C 2.404 179.993 177.584 0.008 0.000 1.169 77 A CA 1.849 53.890 52.037 0.006 0.000 0.635 77 A CB -0.663 18.341 19.000 0.007 0.000 0.810 77 A HN 0.442 nan 8.150 nan 0.000 0.445 78 S N -0.090 115.616 115.700 0.010 0.000 2.355 78 S HA -0.064 4.407 4.470 0.000 0.000 0.222 78 S C 1.826 176.428 174.600 0.004 0.000 1.031 78 S CA 1.304 59.511 58.200 0.012 0.000 0.993 78 S CB -0.420 62.792 63.200 0.020 0.000 0.859 78 S HN 0.521 nan 8.310 nan 0.000 0.453 79 L N 1.055 122.279 121.223 0.002 0.000 2.083 79 L HA -0.163 4.177 4.340 0.000 0.000 0.209 79 L C 2.672 179.539 176.870 -0.005 0.000 1.083 79 L CA 1.464 56.302 54.840 -0.004 0.000 0.752 79 L CB -0.417 41.641 42.059 -0.002 0.000 0.899 79 L HN 0.366 nan 8.230 nan 0.000 0.433 80 E N -0.096 120.103 120.200 -0.001 0.000 2.072 80 E HA -0.217 4.133 4.350 0.000 0.000 0.191 80 E C 1.939 178.537 176.600 -0.002 0.000 0.985 80 E CA 1.217 57.617 56.400 -0.001 0.000 0.801 80 E CB 0.236 29.936 29.700 0.001 0.000 0.750 80 E HN 0.318 nan 8.360 nan 0.000 0.452 81 E N 0.082 120.281 120.200 -0.001 0.000 2.340 81 E HA 0.162 4.512 4.350 0.000 0.000 0.194 81 E C 0.214 176.810 176.600 -0.008 0.000 0.996 81 E CA 0.517 56.916 56.400 -0.001 0.000 0.869 81 E CB 0.205 29.907 29.700 0.004 0.000 0.835 81 E HN 0.277 nan 8.360 nan 0.000 0.493 82 A N 1.605 124.417 122.820 -0.013 0.000 2.498 82 A HA 0.148 4.468 4.320 0.000 0.000 0.239 82 A C 1.314 178.879 177.584 -0.032 0.000 1.068 82 A CA 0.492 52.512 52.037 -0.029 0.000 0.766 82 A CB 0.289 19.267 19.000 -0.037 0.000 1.003 82 A HN 0.159 nan 8.150 nan 0.000 0.497 83 S N 1.679 117.353 115.700 -0.043 0.000 2.517 83 S HA 0.203 4.673 4.470 0.000 0.000 0.214 83 S C 0.531 175.102 174.600 -0.048 0.000 0.991 83 S CA -0.114 58.064 58.200 -0.037 0.000 0.906 83 S CB -0.135 63.045 63.200 -0.033 0.000 0.789 83 S HN 0.554 nan 8.310 nan 0.000 0.513 84 I N 3.146 123.673 120.570 -0.072 0.000 2.441 84 I HA 0.293 4.463 4.170 0.000 0.000 0.287 84 I C 0.103 176.180 176.117 -0.066 0.000 1.049 84 I CA -0.418 60.832 61.300 -0.084 0.000 1.381 84 I CB 0.678 38.596 38.000 -0.138 0.000 1.409 84 I HN 0.071 nan 8.210 nan 0.000 0.523 85 K N 5.791 126.159 120.400 -0.054 0.000 2.098 85 K HA 0.368 4.688 4.320 0.000 0.000 0.257 85 K C 0.111 176.675 176.600 -0.060 0.000 0.999 85 K CA -0.569 55.693 56.287 -0.043 0.000 0.924 85 K CB 1.123 33.609 32.500 -0.023 0.000 1.028 85 K HN 0.492 nan 8.250 nan 0.000 0.466 86 E N 0.473 120.642 120.200 -0.052 0.000 2.345 86 E HA 0.287 4.637 4.350 0.000 0.000 0.259 86 E C -0.191 176.376 176.600 -0.055 0.000 1.117 86 E CA -0.570 55.787 56.400 -0.072 0.000 0.913 86 E CB 0.863 30.534 29.700 -0.049 0.000 1.057 86 E HN 0.604 nan 8.360 nan 0.000 0.432 87 A N 0.700 123.469 122.820 -0.086 0.000 2.448 87 A HA 0.043 4.363 4.320 0.000 0.000 0.239 87 A C 1.256 178.868 177.584 0.046 0.000 1.080 87 A CA 0.370 52.412 52.037 0.008 0.000 0.779 87 A CB 0.115 19.108 19.000 -0.012 0.000 1.026 87 A HN 0.765 nan 8.150 nan 0.000 0.499 88 T N -1.810 112.794 114.554 0.084 0.000 3.014 88 T HA 0.381 4.731 4.350 0.000 0.000 0.263 88 T C 1.436 176.173 174.700 0.062 0.000 1.078 88 T CA 1.270 63.404 62.100 0.056 0.000 1.135 88 T CB -0.043 68.853 68.868 0.047 0.000 0.895 88 T HN 2.429 nan 8.240 nan 0.000 0.480 89 G N 0.323 109.179 108.800 0.093 0.000 2.232 89 G HA2 -0.091 3.869 3.960 0.000 0.000 0.226 89 G HA3 -0.091 3.869 3.960 0.000 0.000 0.226 89 G C 0.855 175.801 174.900 0.075 0.000 0.996 89 G CA -0.114 45.040 45.100 0.090 0.000 0.626 89 G HN 1.122 nan 8.290 nan 0.000 0.509 90 G N 0.222 109.056 108.800 0.056 0.000 3.651 90 G HA2 0.521 4.481 3.960 0.000 0.000 0.279 90 G HA3 0.521 4.481 3.960 0.000 0.000 0.279 90 G C 0.137 175.045 174.900 0.013 0.000 1.024 90 G CA 0.261 45.381 45.100 0.033 0.000 0.813 90 G HN 0.446 nan 8.290 nan 0.000 0.518 91 E N 1.369 121.571 120.200 0.004 0.000 2.384 91 E HA 0.346 4.696 4.350 0.000 0.000 0.266 91 E C 0.869 177.420 176.600 -0.082 0.000 1.012 91 E CA -0.014 56.344 56.400 -0.069 0.000 0.901 91 E CB 1.026 30.614 29.700 -0.187 0.000 0.967 91 E HN 0.319 nan 8.360 nan 0.000 0.435 92 S N 1.675 117.332 115.700 -0.072 0.000 2.645 92 S HA 0.436 4.906 4.470 0.000 0.000 0.266 92 S C 1.244 175.801 174.600 -0.071 0.000 1.258 92 S CA -0.328 57.846 58.200 -0.043 0.000 0.990 92 S CB 1.416 64.604 63.200 -0.020 0.000 0.967 92 S HN 0.566 nan 8.310 nan 0.000 0.556 93 A N 1.466 124.279 122.820 -0.012 0.000 1.892 93 A HA 0.039 4.359 4.320 0.000 0.000 0.218 93 A C 2.420 180.013 177.584 0.015 0.000 1.188 93 A CA 2.175 54.222 52.037 0.017 0.000 0.631 93 A CB -1.789 17.263 19.000 0.087 0.000 0.822 93 A HN 1.397 nan 8.150 nan 0.000 0.447 94 A N -0.405 122.443 122.820 0.048 0.000 1.933 94 A HA -0.158 4.162 4.320 0.000 0.000 0.218 94 A C 1.897 179.477 177.584 -0.007 0.000 1.175 94 A CA 1.608 53.690 52.037 0.076 0.000 0.628 94 A CB -0.520 18.518 19.000 0.064 0.000 0.814 94 A HN 0.660 nan 8.150 nan 0.000 0.444 95 E N -0.653 119.508 120.200 -0.065 0.000 2.150 95 E HA -0.139 4.211 4.350 0.000 0.000 0.193 95 E C 2.019 178.480 176.600 -0.233 0.000 0.985 95 E CA 1.144 57.480 56.400 -0.108 0.000 0.814 95 E CB -0.257 29.386 29.700 -0.094 0.000 0.752 95 E HN 0.670 nan 8.360 nan 0.000 0.466 96 M N 0.261 119.619 119.600 -0.403 0.000 2.077 96 M HA -0.161 4.319 4.480 0.000 0.000 0.261 96 M C 2.437 178.518 176.300 -0.366 0.000 1.070 96 M CA 1.206 55.972 55.300 -0.889 0.000 1.125 96 M CB -0.210 31.737 32.600 -1.088 0.000 1.339 96 M HN 0.010 nan 8.290 nan 0.000 0.409 97 V N -0.587 119.262 119.914 -0.108 0.000 2.287 97 V HA -0.275 3.845 4.120 0.000 0.000 0.248 97 V C 2.459 178.522 176.094 -0.050 0.000 1.053 97 V CA 2.205 64.479 62.300 -0.044 0.000 1.027 97 V CB -0.857 30.917 31.823 -0.082 0.000 0.646 97 V HN 0.516 nan 8.190 nan 0.000 0.447 98 S N -0.714 114.964 115.700 -0.037 0.000 2.383 98 S HA -0.231 4.239 4.470 0.000 0.000 0.229 98 S C 2.318 176.898 174.600 -0.033 0.000 1.030 98 S CA 2.019 60.208 58.200 -0.018 0.000 1.002 98 S CB -0.384 62.811 63.200 -0.009 0.000 0.829 98 S HN 0.620 nan 8.310 nan 0.000 0.467 99 S N 0.059 115.729 115.700 -0.051 0.000 2.368 99 S HA -0.053 4.417 4.470 0.000 0.000 0.224 99 S C 1.806 176.389 174.600 -0.029 0.000 1.029 99 S CA 1.442 59.639 58.200 -0.004 0.000 0.988 99 S CB -0.452 62.790 63.200 0.070 0.000 0.838 99 S HN 0.399 nan 8.310 nan 0.000 0.462 100 V N 1.464 121.333 119.914 -0.075 0.000 2.427 100 V HA -0.090 4.030 4.120 0.000 0.000 0.248 100 V C 2.477 178.336 176.094 -0.391 0.000 1.051 100 V CA 1.565 63.671 62.300 -0.323 0.000 1.048 100 V CB -0.661 30.942 31.823 -0.368 0.000 0.666 100 V HN 0.409 nan 8.190 nan 0.000 0.456 101 V N 0.748 120.560 119.914 -0.169 0.000 2.295 101 V HA -0.247 3.873 4.120 0.000 0.000 0.246 101 V C 2.378 178.485 176.094 0.022 0.000 1.049 101 V CA 2.197 64.474 62.300 -0.038 0.000 1.024 101 V CB -0.814 31.017 31.823 0.014 0.000 0.648 101 V HN 0.570 nan 8.190 nan 0.000 0.447 102 N N 0.362 119.063 118.700 0.002 0.000 2.084 102 N HA -0.163 4.577 4.740 0.000 0.000 0.190 102 N C 1.557 177.089 175.510 0.036 0.000 1.030 102 N CA 1.749 54.813 53.050 0.024 0.000 0.849 102 N CB -0.546 37.947 38.487 0.011 0.000 1.012 102 N HN 0.476 nan 8.380 nan 0.000 0.423 103 D N 0.293 120.696 120.400 0.005 0.000 2.097 103 D HA -0.069 4.571 4.640 0.000 0.000 0.195 103 D C 1.979 178.387 176.300 0.180 0.000 0.989 103 D CA 0.733 54.750 54.000 0.028 0.000 0.827 103 D CB -0.579 40.195 40.800 -0.044 0.000 0.966 103 D HN 0.309 nan 8.370 nan 0.000 0.456 104 F N 0.594 120.538 119.950 -0.009 0.000 2.171 104 F HA -0.177 4.350 4.527 0.000 0.000 0.300 104 F C 2.453 178.279 175.800 0.043 0.000 1.090 104 F CA 0.125 58.145 58.000 0.034 0.000 1.293 104 F CB -0.019 39.043 39.000 0.103 0.000 1.013 104 F HN -0.141 nan 8.300 nan 0.000 0.486 105 V N -0.076 119.979 119.914 0.236 0.000 2.343 105 V HA -0.312 3.808 4.120 0.000 0.000 0.247 105 V C 1.858 178.009 176.094 0.095 0.000 1.051 105 V CA 2.144 64.531 62.300 0.144 0.000 1.036 105 V CB -0.529 31.360 31.823 0.109 0.000 0.654 105 V HN 0.263 nan 8.190 nan 0.000 0.451 106 D N 0.128 120.575 120.400 0.077 0.000 2.097 106 D HA -0.136 4.504 4.640 0.000 0.000 0.195 106 D C 2.073 178.391 176.300 0.030 0.000 0.989 106 D CA 1.353 55.377 54.000 0.040 0.000 0.827 106 D CB -0.180 40.631 40.800 0.018 0.000 0.966 106 D HN 0.352 nan 8.370 nan 0.000 0.456 107 L N -0.300 120.942 121.223 0.032 0.000 2.083 107 L HA -0.143 4.197 4.340 0.000 0.000 0.209 107 L C 2.590 179.477 176.870 0.029 0.000 1.083 107 L CA 0.538 55.382 54.840 0.007 0.000 0.752 107 L CB -0.458 41.585 42.059 -0.027 0.000 0.899 107 L HN 0.027 nan 8.230 nan 0.000 0.433 108 V N 0.419 120.363 119.914 0.049 0.000 2.332 108 V HA -0.234 3.886 4.120 0.000 0.000 0.248 108 V C 2.631 178.746 176.094 0.034 0.000 1.055 108 V CA 2.095 64.421 62.300 0.044 0.000 1.038 108 V CB -1.136 30.725 31.823 0.063 0.000 0.651 108 V HN 0.578 nan 8.190 nan 0.000 0.450 109 G N -0.731 108.091 108.800 0.035 0.000 2.421 109 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 109 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 109 G C 1.454 176.366 174.900 0.019 0.000 1.171 109 G CA 0.796 45.912 45.100 0.026 0.000 0.775 109 G HN 0.573 nan 8.290 nan 0.000 0.543 110 E N 0.034 120.244 120.200 0.017 0.000 2.106 110 E HA -0.004 4.346 4.350 0.000 0.000 0.192 110 E C 2.552 179.162 176.600 0.017 0.000 0.984 110 E CA 0.334 56.742 56.400 0.013 0.000 0.806 110 E CB -0.151 29.552 29.700 0.005 0.000 0.750 110 E HN 0.380 nan 8.360 nan 0.000 0.458 111 L N 0.930 122.166 121.223 0.021 0.000 2.093 111 L HA -0.182 4.158 4.340 0.000 0.000 0.208 111 L C 2.341 179.220 176.870 0.014 0.000 1.085 111 L CA 1.163 56.016 54.840 0.020 0.000 0.755 111 L CB -0.223 41.848 42.059 0.020 0.000 0.904 111 L HN 0.037 nan 8.230 nan 0.000 0.435 112 K N -0.487 119.922 120.400 0.015 0.000 2.057 112 K HA -0.138 4.182 4.320 0.000 0.000 0.207 112 K C 2.046 178.653 176.600 0.011 0.000 1.049 112 K CA 1.190 57.484 56.287 0.012 0.000 0.931 112 K CB -0.236 32.272 32.500 0.014 0.000 0.714 112 K HN 0.082 nan 8.250 nan 0.000 0.440 113 V N 1.388 121.309 119.914 0.011 0.000 2.295 113 V HA -0.259 3.861 4.120 0.000 0.000 0.246 113 V C 2.350 178.450 176.094 0.010 0.000 1.049 113 V CA 2.070 64.376 62.300 0.010 0.000 1.024 113 V CB -0.650 31.179 31.823 0.010 0.000 0.648 113 V HN 0.372 nan 8.190 nan 0.000 0.447 114 A N -0.103 122.724 122.820 0.011 0.000 1.902 114 A HA -0.242 4.078 4.320 0.000 0.000 0.217 114 A C 2.351 179.941 177.584 0.009 0.000 1.181 114 A CA 1.924 53.968 52.037 0.012 0.000 0.623 114 A CB -0.499 18.511 19.000 0.016 0.000 0.818 114 A HN 0.521 nan 8.150 nan 0.000 0.443 115 R N -0.680 119.825 120.500 0.008 0.000 2.081 115 R HA -0.159 4.181 4.340 0.000 0.000 0.235 115 R C 2.037 178.340 176.300 0.005 0.000 1.131 115 R CA 1.629 57.732 56.100 0.005 0.000 0.960 115 R CB -0.456 29.847 30.300 0.004 0.000 0.856 115 R HN 0.712 nan 8.270 nan 0.000 0.436 116 D N 0.033 120.436 120.400 0.005 0.000 2.117 116 D HA -0.132 4.508 4.640 0.000 0.000 0.197 116 D C 1.679 177.982 176.300 0.004 0.000 0.987 116 D CA 0.983 54.986 54.000 0.005 0.000 0.829 116 D CB 0.200 41.004 40.800 0.005 0.000 0.961 116 D HN -0.044 nan 8.370 nan 0.000 0.460 117 V N 0.497 120.414 119.914 0.005 0.000 2.358 117 V HA -0.151 3.969 4.120 0.000 0.000 0.246 117 V C 2.530 178.626 176.094 0.005 0.000 1.047 117 V CA 1.635 63.938 62.300 0.005 0.000 1.035 117 V CB -0.786 31.040 31.823 0.006 0.000 0.658 117 V HN 0.368 nan 8.190 nan 0.000 0.452 118 A N -0.234 122.588 122.820 0.005 0.000 1.902 118 A HA -0.242 4.078 4.320 0.000 0.000 0.217 118 A C 2.020 179.606 177.584 0.002 0.000 1.181 118 A CA 1.933 53.972 52.037 0.004 0.000 0.623 118 A CB -0.600 18.403 19.000 0.004 0.000 0.818 118 A HN 0.521 nan 8.150 nan 0.000 0.443 119 D N -0.450 119.951 120.400 0.002 0.000 2.144 119 D HA -0.059 4.581 4.640 0.000 0.000 0.199 119 D C 2.212 178.513 176.300 0.001 0.000 0.984 119 D CA 1.785 55.786 54.000 0.001 0.000 0.834 119 D CB -0.359 40.442 40.800 0.001 0.000 0.955 119 D HN 0.657 nan 8.370 nan 0.000 0.465 120 E N 0.568 120.769 120.200 0.002 0.000 2.268 120 E HA 0.081 4.431 4.350 0.000 0.000 0.195 120 E C 1.828 178.429 176.600 0.002 0.000 0.995 120 E CA 1.185 57.586 56.400 0.002 0.000 0.836 120 E CB -0.516 29.185 29.700 0.003 0.000 0.763 120 E HN 0.317 nan 8.360 nan 0.000 0.491 121 A N 0.405 123.226 122.820 0.002 0.000 2.337 121 A HA 0.304 4.624 4.320 0.000 0.000 0.227 121 A C 0.526 178.111 177.584 0.001 0.000 1.259 121 A CA 0.658 52.696 52.037 0.002 0.000 0.870 121 A CB -0.046 18.955 19.000 0.002 0.000 0.927 121 A HN 0.254 nan 8.150 nan 0.000 0.497 122 D N 0.067 120.468 120.400 0.001 0.000 2.772 122 D HA -0.154 4.486 4.640 0.000 0.000 0.233 122 D C -0.397 175.903 176.300 0.000 0.000 1.143 122 D CA 1.479 55.479 54.000 0.000 0.000 0.700 122 D CB -0.850 39.950 40.800 0.000 0.000 1.076 122 D HN 0.586 nan 8.370 nan 0.000 0.430 123 D N 0.236 120.636 120.400 0.000 0.000 2.590 123 D HA 0.187 4.827 4.640 0.000 0.000 0.280 123 D C 1.195 177.494 176.300 -0.000 0.000 1.197 123 D CA -0.349 53.651 54.000 0.000 0.000 0.967 123 D CB 0.507 41.308 40.800 0.001 0.000 0.987 123 D HN -0.050 nan 8.370 nan 0.000 0.508 124 E N 1.062 121.262 120.200 -0.001 0.000 2.153 124 E HA -0.075 4.275 4.350 0.000 0.000 0.194 124 E C 1.908 178.506 176.600 -0.003 0.000 0.988 124 E CA 1.128 57.527 56.400 -0.002 0.000 0.811 124 E CB 0.078 29.776 29.700 -0.002 0.000 0.746 124 E HN 0.505 nan 8.360 nan 0.000 0.466 125 A N -0.429 122.389 122.820 -0.003 0.000 1.902 125 A HA -0.196 4.124 4.320 0.000 0.000 0.217 125 A C 2.380 179.961 177.584 -0.004 0.000 1.181 125 A CA 2.055 54.089 52.037 -0.004 0.000 0.623 125 A CB -0.905 18.093 19.000 -0.004 0.000 0.818 125 A HN 0.285 nan 8.150 nan 0.000 0.443 126 T N 0.092 114.644 114.554 -0.002 0.000 2.737 126 T HA 0.027 4.377 4.350 0.000 0.000 0.265 126 T C 2.258 176.957 174.700 -0.002 0.000 1.038 126 T CA 1.495 63.594 62.100 -0.001 0.000 1.144 126 T CB -0.444 68.425 68.868 0.002 0.000 0.866 126 T HN 0.594 nan 8.240 nan 0.000 0.434 127 A N 1.509 124.328 122.820 -0.002 0.000 1.908 127 A HA -0.190 4.130 4.320 0.000 0.000 0.218 127 A C 2.077 179.657 177.584 -0.005 0.000 1.181 127 A CA 2.255 54.290 52.037 -0.002 0.000 0.627 127 A CB -0.914 18.085 19.000 -0.001 0.000 0.818 127 A HN 0.536 nan 8.150 nan 0.000 0.445 128 D N -0.508 119.888 120.400 -0.006 0.000 2.117 128 D HA -0.206 4.434 4.640 0.000 0.000 0.197 128 D C 2.093 178.385 176.300 -0.013 0.000 0.987 128 D CA 1.888 55.882 54.000 -0.009 0.000 0.829 128 D CB -0.240 40.555 40.800 -0.008 0.000 0.961 128 D HN 0.566 nan 8.370 nan 0.000 0.460 129 M N -0.507 119.085 119.600 -0.013 0.000 2.117 129 M HA -0.114 4.366 4.480 0.000 0.000 0.262 129 M C 1.727 178.010 176.300 -0.027 0.000 1.065 129 M CA 1.417 56.706 55.300 -0.018 0.000 1.114 129 M CB -0.287 32.304 32.600 -0.015 0.000 1.361 129 M HN 0.045 nan 8.290 nan 0.000 0.408 130 L N 0.347 121.558 121.223 -0.020 0.000 2.083 130 L HA -0.183 4.157 4.340 0.000 0.000 0.209 130 L C 2.259 179.113 176.870 -0.027 0.000 1.083 130 L CA 1.448 56.274 54.840 -0.022 0.000 0.752 130 L CB -1.014 41.043 42.059 -0.005 0.000 0.899 130 L HN 0.401 nan 8.230 nan 0.000 0.433 131 D N 0.205 120.593 120.400 -0.019 0.000 2.117 131 D HA -0.164 4.476 4.640 0.000 0.000 0.197 131 D C 2.168 178.453 176.300 -0.025 0.000 0.987 131 D CA 1.364 55.353 54.000 -0.017 0.000 0.829 131 D CB 0.168 40.961 40.800 -0.012 0.000 0.961 131 D HN 0.236 nan 8.370 nan 0.000 0.460 132 A N -0.130 122.673 122.820 -0.029 0.000 1.902 132 A HA -0.132 4.188 4.320 0.000 0.000 0.217 132 A C 2.182 179.738 177.584 -0.047 0.000 1.181 132 A CA 1.182 53.202 52.037 -0.029 0.000 0.623 132 A CB -0.619 18.368 19.000 -0.022 0.000 0.818 132 A HN 0.269 nan 8.150 nan 0.000 0.443 133 I N -0.091 120.425 120.570 -0.090 0.000 2.202 133 I HA -0.198 3.972 4.170 0.000 0.000 0.242 133 I C 2.354 178.400 176.117 -0.119 0.000 1.091 133 I CA 1.712 62.896 61.300 -0.194 0.000 1.368 133 I CB -0.605 37.184 38.000 -0.351 0.000 1.058 133 I HN 0.522 nan 8.210 nan 0.000 0.410 134 E N 0.780 120.941 120.200 -0.065 0.000 2.058 134 E HA -0.281 4.069 4.350 0.000 0.000 0.194 134 E C 2.316 178.905 176.600 -0.018 0.000 0.997 134 E CA 1.494 57.877 56.400 -0.029 0.000 0.801 134 E CB -0.116 29.578 29.700 -0.010 0.000 0.746 134 E HN 0.464 nan 8.360 nan 0.000 0.450 135 A N 0.742 123.550 122.820 -0.020 0.000 1.908 135 A HA -0.142 4.178 4.320 0.000 0.000 0.218 135 A C 2.420 179.993 177.584 -0.019 0.000 1.181 135 A CA 1.925 53.955 52.037 -0.011 0.000 0.627 135 A CB -1.240 17.751 19.000 -0.015 0.000 0.818 135 A HN 0.471 nan 8.150 nan 0.000 0.445 136 G N -0.308 108.468 108.800 -0.040 0.000 2.418 136 G HA2 -0.142 3.818 3.960 0.000 0.000 0.217 136 G HA3 -0.142 3.818 3.960 0.000 0.000 0.217 136 G C 1.544 176.406 174.900 -0.064 0.000 1.158 136 G CA 0.994 46.049 45.100 -0.075 0.000 0.771 136 G HN 0.438 nan 8.290 nan 0.000 0.545 137 L N 0.051 121.256 121.223 -0.030 0.000 2.056 137 L HA -0.044 4.296 4.340 0.000 0.000 0.207 137 L C 2.858 179.808 176.870 0.134 0.000 1.078 137 L CA 1.200 56.021 54.840 -0.032 0.000 0.749 137 L CB -0.493 41.463 42.059 -0.171 0.000 0.901 137 L HN 0.295 nan 8.230 nan 0.000 0.433 138 E N 0.208 120.465 120.200 0.095 0.000 2.110 138 E HA -0.272 4.078 4.350 0.000 0.000 0.193 138 E C 2.140 178.858 176.600 0.197 0.000 0.988 138 E CA 1.179 57.662 56.400 0.139 0.000 0.804 138 E CB -0.003 29.750 29.700 0.087 0.000 0.745 138 E HN 0.350 nan 8.360 nan 0.000 0.458 139 K N 0.176 120.663 120.400 0.145 0.000 2.062 139 K HA -0.156 4.164 4.320 0.000 0.000 0.205 139 K C 2.087 178.826 176.600 0.231 0.000 1.051 139 K CA 1.068 57.488 56.287 0.222 0.000 0.941 139 K CB 0.043 32.588 32.500 0.076 0.000 0.719 139 K HN 0.155 nan 8.250 nan 0.000 0.440 140 H N 0.128 119.323 119.070 0.208 0.000 2.387 140 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 140 H C 2.213 177.658 175.328 0.196 0.000 1.090 140 H CA 1.463 57.631 56.048 0.200 0.000 1.332 140 H CB -0.195 29.797 29.762 0.383 0.000 1.386 140 H HN 0.023 nan 8.280 nan 0.000 0.516 141 V N 0.651 120.805 119.914 0.400 0.000 2.343 141 V HA -0.255 3.865 4.120 0.000 0.000 0.247 141 V C 2.389 178.627 176.094 0.241 0.000 1.051 141 V CA 1.865 64.347 62.300 0.303 0.000 1.036 141 V CB -0.656 31.341 31.823 0.290 0.000 0.654 141 V HN 0.557 nan 8.190 nan 0.000 0.451 142 W N 0.682 122.061 121.300 0.131 0.000 2.355 142 W HA -0.218 4.442 4.660 -0.000 0.000 0.309 142 W C 2.227 178.809 176.519 0.104 0.000 1.206 142 W CA 1.913 59.315 57.345 0.095 0.000 1.284 142 W CB -0.583 28.918 29.460 0.067 0.000 1.145 142 W HN 0.174 nan 8.180 nan 0.000 0.502 143 M N 0.328 119.509 119.600 -0.698 0.000 2.086 143 M HA -0.214 4.266 4.480 0.000 0.000 0.261 143 M C 2.281 178.399 176.300 -0.303 0.000 1.067 143 M CA 1.999 56.794 55.300 -0.843 0.000 1.116 143 M CB -0.911 31.292 32.600 -0.661 0.000 1.348 143 M HN 0.082 nan 8.290 nan 0.000 0.407 144 L N -0.413 120.736 121.223 -0.123 0.000 2.093 144 L HA -0.181 4.159 4.340 0.000 0.000 0.208 144 L C 2.312 179.214 176.870 0.053 0.000 1.085 144 L CA 1.208 56.019 54.840 -0.049 0.000 0.755 144 L CB -0.627 41.403 42.059 -0.048 0.000 0.904 144 L HN 0.351 nan 8.230 nan 0.000 0.435 145 E N 0.143 120.376 120.200 0.056 0.000 2.106 145 E HA -0.177 4.173 4.350 0.000 0.000 0.192 145 E C 2.340 178.995 176.600 0.092 0.000 0.984 145 E CA 1.000 57.456 56.400 0.093 0.000 0.806 145 E CB -0.085 29.688 29.700 0.121 0.000 0.750 145 E HN 0.486 nan 8.360 nan 0.000 0.458 146 A N 1.101 123.954 122.820 0.055 0.000 1.902 146 A HA -0.203 4.117 4.320 0.000 0.000 0.217 146 A C 1.967 179.582 177.584 0.052 0.000 1.181 146 A CA 1.130 53.201 52.037 0.057 0.000 0.623 146 A CB -0.800 18.199 19.000 -0.001 0.000 0.818 146 A HN 0.376 nan 8.150 nan 0.000 0.443 147 F N 0.546 120.443 119.950 -0.089 0.000 2.161 147 F HA -0.147 4.380 4.527 0.000 0.000 0.300 147 F C 1.725 177.497 175.800 -0.048 0.000 1.089 147 F CA 1.787 59.739 58.000 -0.080 0.000 1.282 147 F CB -0.134 38.800 39.000 -0.110 0.000 1.010 147 F HN 0.137 nan 8.300 nan 0.000 0.485 148 L N -0.289 121.004 121.223 0.116 0.000 2.395 148 L HA -0.012 4.328 4.340 0.000 0.000 0.218 148 L C 1.175 178.019 176.870 -0.043 0.000 1.130 148 L CA 0.230 55.088 54.840 0.030 0.000 0.826 148 L CB -0.644 41.484 42.059 0.115 0.000 0.941 148 L HN 0.111 nan 8.230 nan 0.000 0.451 149 E N 0.000 120.181 120.200 -0.031 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 149 E CB 0.000 29.706 29.700 0.009 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440