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 1byq_1_A DATA FIRST_RESID 11 DATA SEQUENCE PMEEEEVETF AFQAEIAQLM SLIINTFYSN KEIFLRELIS NSSDALDKIR DATA SEQUENCE YETLTDPSKL DSGKELHINL IPNKQDRTLT IVDTGIGMTK ADLINNLGTI DATA SEQUENCE AKSGTKAFME ALQAGADISM IGQFGVGFYS AYLVAEKVTV ITKHNDDEQY DATA SEQUENCE AWESSAGGSF TVRTDTGEPM GRGTKVILHL KEDQTEYLEE RRIKEIVKKH DATA SEQUENCE SQFIGYPITL FVE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.303 177.300 0.005 0.000 1.155 11 P CA 0.000 63.103 63.100 0.005 0.000 0.800 11 P CB 0.000 31.702 31.700 0.004 0.000 0.726 12 M N 1.244 120.848 119.600 0.005 0.000 2.219 12 M HA 0.191 4.671 4.480 0.000 0.000 0.353 12 M C -0.079 176.224 176.300 0.006 0.000 1.304 12 M CA 0.295 55.599 55.300 0.006 0.000 1.115 12 M CB 0.526 33.130 32.600 0.005 0.000 1.664 12 M HN 0.163 nan 8.290 nan 0.000 0.459 13 E N 3.756 123.960 120.200 0.007 0.000 2.319 13 E HA 0.198 4.548 4.350 0.000 0.000 0.268 13 E C -1.151 175.453 176.600 0.007 0.000 1.050 13 E CA -0.156 56.248 56.400 0.006 0.000 0.878 13 E CB 1.337 31.041 29.700 0.007 0.000 1.066 13 E HN 0.677 nan 8.360 nan 0.000 0.406 14 E N 1.361 121.565 120.200 0.007 0.000 2.248 14 E HA 0.274 4.624 4.350 0.000 0.000 0.267 14 E C -1.242 175.365 176.600 0.012 0.000 0.877 14 E CA -0.365 56.040 56.400 0.008 0.000 0.759 14 E CB 1.258 30.962 29.700 0.007 0.000 1.182 14 E HN 0.332 nan 8.360 nan 0.000 0.418 15 E N 2.668 122.878 120.200 0.016 0.000 2.234 15 E HA 0.160 4.510 4.350 0.000 0.000 0.266 15 E C -1.158 175.459 176.600 0.029 0.000 0.877 15 E CA -0.693 55.722 56.400 0.025 0.000 0.758 15 E CB 2.283 32.001 29.700 0.031 0.000 1.170 15 E HN 0.428 nan 8.360 nan 0.000 0.415 16 E N 2.747 122.972 120.200 0.042 0.000 2.289 16 E HA 0.255 4.605 4.350 0.000 0.000 0.278 16 E C -1.118 175.510 176.600 0.046 0.000 1.032 16 E CA -0.458 55.965 56.400 0.037 0.000 0.854 16 E CB 1.022 30.749 29.700 0.046 0.000 1.046 16 E HN 0.159 nan 8.360 nan 0.000 0.409 17 V N 4.749 124.670 119.914 0.011 0.000 2.448 17 V HA 0.311 4.431 4.120 0.000 0.000 0.295 17 V C -0.451 175.604 176.094 -0.065 0.000 1.025 17 V CA -0.700 61.599 62.300 -0.002 0.000 0.859 17 V CB 1.589 33.401 31.823 -0.019 0.000 0.988 17 V HN 0.722 nan 8.190 nan 0.000 0.431 18 E N 2.096 122.246 120.200 -0.082 0.000 2.199 18 E HA 0.581 4.931 4.350 0.000 0.000 0.269 18 E C -0.905 175.424 176.600 -0.452 0.000 0.899 18 E CA -0.604 55.626 56.400 -0.284 0.000 0.772 18 E CB 2.280 31.842 29.700 -0.232 0.000 1.155 18 E HN 0.641 nan 8.360 nan 0.000 0.408 19 T N 2.601 116.756 114.554 -0.665 0.000 2.824 19 T HA 0.551 4.901 4.350 0.000 0.000 0.280 19 T C -0.910 173.173 174.700 -1.029 0.000 0.995 19 T CA -0.465 61.251 62.100 -0.641 0.000 1.009 19 T CB 0.367 69.002 68.868 -0.388 0.000 0.955 19 T HN 0.213 nan 8.240 nan 0.000 0.452 20 F N 0.913 120.426 119.950 -0.729 0.000 2.576 20 F HA 0.667 5.194 4.527 0.000 0.000 0.313 20 F C 0.277 175.666 175.800 -0.685 0.000 1.078 20 F CA -1.260 56.269 58.000 -0.785 0.000 0.921 20 F CB 1.502 39.757 39.000 -1.241 0.000 1.232 20 F HN 0.622 nan 8.300 nan 0.000 0.459 21 A N 2.317 125.036 122.820 -0.169 0.000 2.331 21 A HA 0.638 4.958 4.320 0.000 0.000 0.283 21 A C -0.832 176.800 177.584 0.080 0.000 1.142 21 A CA -0.338 51.666 52.037 -0.055 0.000 0.812 21 A CB 0.046 19.053 19.000 0.013 0.000 1.074 21 A HN 0.543 nan 8.150 nan 0.000 0.497 22 F N 1.018 121.115 119.950 0.245 0.000 2.496 22 F HA 0.125 4.652 4.527 0.000 0.000 0.344 22 F C 1.414 177.305 175.800 0.152 0.000 1.155 22 F CA 0.669 58.840 58.000 0.285 0.000 1.302 22 F CB 0.638 39.757 39.000 0.198 0.000 1.159 22 F HN 0.599 nan 8.300 nan 0.000 0.595 23 Q N 2.117 122.127 119.800 0.349 0.000 2.349 23 Q HA 0.065 4.406 4.340 0.000 0.000 0.287 23 Q C 1.057 177.141 176.000 0.140 0.000 1.044 23 Q CA 0.366 56.283 55.803 0.189 0.000 0.918 23 Q CB 1.226 30.052 28.738 0.147 0.000 1.242 23 Q HN 0.916 nan 8.270 nan 0.000 0.405 24 A N 4.860 127.736 122.820 0.093 0.000 1.896 24 A HA -0.297 4.023 4.320 0.000 0.000 0.220 24 A C 1.664 179.263 177.584 0.024 0.000 1.206 24 A CA 2.383 54.455 52.037 0.058 0.000 0.647 24 A CB -0.437 18.588 19.000 0.042 0.000 0.828 24 A HN 0.867 nan 8.150 nan 0.000 0.455 25 E N -0.578 119.630 120.200 0.013 0.000 2.152 25 E HA -0.047 4.303 4.350 0.000 0.000 0.192 25 E C 1.862 178.418 176.600 -0.074 0.000 0.983 25 E CA 0.692 57.081 56.400 -0.018 0.000 0.818 25 E CB -0.142 29.557 29.700 -0.001 0.000 0.758 25 E HN 0.582 nan 8.360 nan 0.000 0.467 26 I N 0.674 121.188 120.570 -0.094 0.000 2.252 26 I HA -0.174 3.996 4.170 0.000 0.000 0.245 26 I C 2.183 178.099 176.117 -0.335 0.000 1.102 26 I CA 1.187 62.318 61.300 -0.282 0.000 1.385 26 I CB -1.377 36.470 38.000 -0.254 0.000 1.064 26 I HN 0.057 nan 8.210 nan 0.000 0.414 27 A N 0.442 123.173 122.820 -0.148 0.000 1.902 27 A HA -0.234 4.086 4.320 0.000 0.000 0.217 27 A C 2.253 179.759 177.584 -0.130 0.000 1.181 27 A CA 1.427 53.387 52.037 -0.129 0.000 0.623 27 A CB -0.621 18.410 19.000 0.052 0.000 0.818 27 A HN 0.508 nan 8.150 nan 0.000 0.443 28 Q N -1.049 118.699 119.800 -0.087 0.000 2.084 28 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 28 Q C 2.099 178.043 176.000 -0.093 0.000 0.978 28 Q CA 1.453 57.214 55.803 -0.070 0.000 0.844 28 Q CB -0.386 28.325 28.738 -0.046 0.000 0.898 28 Q HN 0.595 nan 8.270 nan 0.000 0.426 29 L N 0.329 121.476 121.223 -0.128 0.000 2.046 29 L HA -0.166 4.174 4.340 0.000 0.000 0.208 29 L C 2.106 178.895 176.870 -0.136 0.000 1.077 29 L CA 1.746 56.514 54.840 -0.120 0.000 0.747 29 L CB -0.297 41.682 42.059 -0.134 0.000 0.896 29 L HN 0.223 nan 8.230 nan 0.000 0.432 30 M N -1.319 118.137 119.600 -0.239 0.000 2.117 30 M HA -0.212 4.268 4.480 0.000 0.000 0.262 30 M C 2.298 178.513 176.300 -0.141 0.000 1.065 30 M CA 1.946 57.097 55.300 -0.248 0.000 1.114 30 M CB -0.415 31.907 32.600 -0.465 0.000 1.361 30 M HN 0.253 nan 8.290 nan 0.000 0.408 31 S N 0.737 116.370 115.700 -0.113 0.000 2.368 31 S HA -0.097 4.373 4.470 0.000 0.000 0.225 31 S C 1.837 176.430 174.600 -0.010 0.000 1.030 31 S CA 1.011 59.180 58.200 -0.053 0.000 0.999 31 S CB -0.352 62.824 63.200 -0.041 0.000 0.844 31 S HN 0.401 nan 8.310 nan 0.000 0.459 32 L N 0.953 122.171 121.223 -0.009 0.000 2.017 32 L HA -0.122 4.218 4.340 0.000 0.000 0.208 32 L C 2.173 179.122 176.870 0.131 0.000 1.073 32 L CA 1.446 56.311 54.840 0.041 0.000 0.745 32 L CB -0.426 41.640 42.059 0.010 0.000 0.894 32 L HN 0.346 nan 8.230 nan 0.000 0.432 33 I N -0.193 120.430 120.570 0.088 0.000 2.163 33 I HA -0.376 3.794 4.170 0.000 0.000 0.243 33 I C 2.400 178.619 176.117 0.170 0.000 1.085 33 I CA 1.633 63.010 61.300 0.129 0.000 1.347 33 I CB -0.162 37.870 38.000 0.053 0.000 1.044 33 I HN 0.238 nan 8.210 nan 0.000 0.408 34 I N 0.576 121.207 120.570 0.102 0.000 2.315 34 I HA -0.242 3.928 4.170 0.000 0.000 0.248 34 I C 1.446 177.616 176.117 0.087 0.000 1.117 34 I CA 1.208 62.567 61.300 0.098 0.000 1.404 34 I CB -0.284 37.753 38.000 0.062 0.000 1.071 34 I HN 0.314 nan 8.210 nan 0.000 0.419 35 N N -0.011 118.732 118.700 0.072 0.000 2.230 35 N HA 0.106 4.846 4.740 0.000 0.000 0.202 35 N C -0.187 175.342 175.510 0.031 0.000 1.119 35 N CA 0.307 53.386 53.050 0.048 0.000 0.851 35 N CB 0.791 39.295 38.487 0.028 0.000 0.990 35 N HN 0.181 nan 8.380 nan 0.000 0.497 36 T N 0.498 115.072 114.554 0.033 0.000 2.863 36 T HA 0.305 4.655 4.350 0.000 0.000 0.285 36 T C -0.654 173.903 174.700 -0.239 0.000 1.009 36 T CA -0.579 61.447 62.100 -0.124 0.000 0.989 36 T CB 1.725 70.453 68.868 -0.232 0.000 1.004 36 T HN -0.010 nan 8.240 nan 0.000 0.455 37 F N 3.329 123.064 119.950 -0.358 0.000 2.412 37 F HA 0.557 5.084 4.527 0.000 0.000 0.348 37 F C -1.328 174.143 175.800 -0.549 0.000 1.102 37 F CA -0.569 57.265 58.000 -0.277 0.000 1.196 37 F CB 0.290 39.194 39.000 -0.158 0.000 1.144 37 F HN 0.474 nan 8.300 nan 0.000 0.541 38 Y N 3.141 122.796 120.300 -1.075 0.000 2.442 38 Y HA 0.405 4.956 4.550 0.000 0.000 0.344 38 Y C 0.206 175.512 175.900 -0.989 0.000 0.976 38 Y CA -0.914 56.742 58.100 -0.739 0.000 1.040 38 Y CB 1.935 40.198 38.460 -0.328 0.000 1.228 38 Y HN 0.513 nan 8.280 nan 0.000 0.451 39 S N 1.145 116.642 115.700 -0.339 0.000 2.655 39 S HA 0.136 4.606 4.470 0.000 0.000 0.265 39 S C 0.284 174.888 174.600 0.007 0.000 1.240 39 S CA -0.475 57.674 58.200 -0.085 0.000 0.986 39 S CB 0.215 63.498 63.200 0.139 0.000 0.985 39 S HN 0.825 nan 8.310 nan 0.000 0.562 40 N N 0.099 118.845 118.700 0.076 0.000 2.735 40 N HA -0.158 4.582 4.740 0.000 0.000 0.248 40 N C 0.357 175.905 175.510 0.063 0.000 1.083 40 N CA 0.616 53.720 53.050 0.090 0.000 0.703 40 N CB -1.035 37.503 38.487 0.085 0.000 1.005 40 N HN 0.602 nan 8.380 nan 0.000 0.550 41 K N 0.123 120.573 120.400 0.083 0.000 2.283 41 K HA -0.161 4.159 4.320 0.000 0.000 0.202 41 K C 1.592 178.277 176.600 0.142 0.000 1.048 41 K CA 1.360 57.697 56.287 0.084 0.000 0.948 41 K CB -0.055 32.498 32.500 0.088 0.000 0.742 41 K HN 0.685 nan 8.250 nan 0.000 0.458 42 E N 1.691 121.991 120.200 0.166 0.000 2.333 42 E HA -0.215 4.135 4.350 0.000 0.000 0.200 42 E C 1.677 178.134 176.600 -0.237 0.000 1.010 42 E CA 1.240 57.683 56.400 0.072 0.000 0.841 42 E CB -0.729 29.106 29.700 0.226 0.000 0.757 42 E HN 0.480 nan 8.360 nan 0.000 0.508 43 I N -0.197 120.233 120.570 -0.233 0.000 3.083 43 I HA -0.094 4.076 4.170 0.000 0.000 0.273 43 I C 2.098 178.022 176.117 -0.321 0.000 1.297 43 I CA 0.541 61.603 61.300 -0.396 0.000 1.452 43 I CB -0.969 36.832 38.000 -0.331 0.000 1.078 43 I HN 0.139 nan 8.210 nan 0.000 0.484 44 F N 0.180 119.975 119.950 -0.258 0.000 2.171 44 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 44 F C 1.994 177.655 175.800 -0.231 0.000 1.090 44 F CA 1.243 59.091 58.000 -0.254 0.000 1.293 44 F CB -1.059 37.762 39.000 -0.299 0.000 1.013 44 F HN 0.114 nan 8.300 nan 0.000 0.486 45 L N 0.460 120.732 121.223 -1.585 0.000 2.056 45 L HA -0.151 4.189 4.340 0.000 0.000 0.207 45 L C 2.942 179.539 176.870 -0.455 0.000 1.078 45 L CA 1.536 55.736 54.840 -1.067 0.000 0.749 45 L CB -0.510 40.921 42.059 -1.047 0.000 0.901 45 L HN 0.290 nan 8.230 nan 0.000 0.433 46 R N -0.144 120.133 120.500 -0.372 0.000 2.083 46 R HA -0.204 4.136 4.340 0.000 0.000 0.237 46 R C 2.039 178.264 176.300 -0.126 0.000 1.137 46 R CA 1.586 57.587 56.100 -0.165 0.000 0.951 46 R CB -0.047 30.166 30.300 -0.144 0.000 0.851 46 R HN 0.355 nan 8.270 nan 0.000 0.434 47 E N 0.764 120.869 120.200 -0.159 0.000 2.077 47 E HA -0.188 4.162 4.350 0.000 0.000 0.193 47 E C 2.134 178.683 176.600 -0.084 0.000 0.989 47 E CA 1.140 57.476 56.400 -0.106 0.000 0.800 47 E CB -0.227 29.410 29.700 -0.105 0.000 0.746 47 E HN 0.440 nan 8.360 nan 0.000 0.452 48 L N 0.287 121.445 121.223 -0.109 0.000 2.093 48 L HA -0.094 4.246 4.340 0.000 0.000 0.208 48 L C 2.584 179.420 176.870 -0.057 0.000 1.085 48 L CA 0.753 55.551 54.840 -0.069 0.000 0.755 48 L CB -0.395 41.622 42.059 -0.071 0.000 0.904 48 L HN 0.070 nan 8.230 nan 0.000 0.435 49 I N -0.594 119.933 120.570 -0.071 0.000 2.315 49 I HA -0.251 3.919 4.170 0.000 0.000 0.248 49 I C 2.602 178.717 176.117 -0.004 0.000 1.117 49 I CA 1.038 62.319 61.300 -0.032 0.000 1.404 49 I CB -0.153 37.832 38.000 -0.024 0.000 1.071 49 I HN 0.176 nan 8.210 nan 0.000 0.419 50 S N 0.837 116.531 115.700 -0.010 0.000 2.382 50 S HA -0.145 4.325 4.470 0.000 0.000 0.228 50 S C 1.730 176.319 174.600 -0.019 0.000 1.027 50 S CA 1.218 59.415 58.200 -0.005 0.000 0.991 50 S CB -0.325 62.859 63.200 -0.025 0.000 0.823 50 S HN 0.447 nan 8.310 nan 0.000 0.469 51 N N 1.351 120.033 118.700 -0.031 0.000 2.188 51 N HA 0.032 4.772 4.740 0.000 0.000 0.184 51 N C 1.829 177.310 175.510 -0.049 0.000 1.018 51 N CA 0.888 53.914 53.050 -0.041 0.000 0.858 51 N CB -0.522 37.944 38.487 -0.035 0.000 0.989 51 N HN 0.229 nan 8.380 nan 0.000 0.426 52 S N 0.104 115.777 115.700 -0.044 0.000 2.355 52 S HA -0.103 4.367 4.470 0.000 0.000 0.222 52 S C 2.080 176.625 174.600 -0.092 0.000 1.031 52 S CA 1.056 59.218 58.200 -0.064 0.000 0.993 52 S CB -0.369 62.801 63.200 -0.051 0.000 0.859 52 S HN 0.379 nan 8.310 nan 0.000 0.453 53 S N 1.421 117.100 115.700 -0.034 0.000 2.359 53 S HA -0.193 4.277 4.470 0.000 0.000 0.224 53 S C 1.486 176.090 174.600 0.005 0.000 1.035 53 S CA 1.670 59.882 58.200 0.021 0.000 1.018 53 S CB -0.624 62.660 63.200 0.140 0.000 0.876 53 S HN 0.407 nan 8.310 nan 0.000 0.448 54 D N 1.342 121.739 120.400 -0.004 0.000 2.117 54 D HA -0.018 4.622 4.640 0.000 0.000 0.197 54 D C 2.235 178.517 176.300 -0.030 0.000 0.987 54 D CA 1.371 55.367 54.000 -0.007 0.000 0.829 54 D CB -0.749 40.033 40.800 -0.030 0.000 0.961 54 D HN 0.501 nan 8.370 nan 0.000 0.460 55 A N 0.426 123.206 122.820 -0.066 0.000 1.972 55 A HA -0.111 4.209 4.320 0.000 0.000 0.219 55 A C 2.359 179.876 177.584 -0.112 0.000 1.169 55 A CA 0.896 52.887 52.037 -0.076 0.000 0.635 55 A CB -0.680 18.271 19.000 -0.083 0.000 0.810 55 A HN 0.212 nan 8.150 nan 0.000 0.446 56 L N -0.733 120.358 121.223 -0.219 0.000 2.109 56 L HA -0.137 4.203 4.340 0.000 0.000 0.207 56 L C 2.027 178.806 176.870 -0.150 0.000 1.086 56 L CA 1.141 55.750 54.840 -0.385 0.000 0.760 56 L CB -0.560 40.864 42.059 -1.058 0.000 0.910 56 L HN 0.260 nan 8.230 nan 0.000 0.437 57 D N 0.460 120.877 120.400 0.029 0.000 2.123 57 D HA -0.176 4.464 4.640 0.000 0.000 0.196 57 D C 2.174 178.618 176.300 0.241 0.000 0.992 57 D CA 1.199 55.350 54.000 0.252 0.000 0.833 57 D CB -0.034 40.910 40.800 0.241 0.000 0.954 57 D HN 0.256 nan 8.370 nan 0.000 0.455 58 K N 0.026 120.493 120.400 0.111 0.000 2.063 58 K HA -0.139 4.181 4.320 0.000 0.000 0.208 58 K C 2.105 178.753 176.600 0.080 0.000 1.048 58 K CA 0.528 56.873 56.287 0.096 0.000 0.928 58 K CB -0.124 32.395 32.500 0.032 0.000 0.713 58 K HN 0.068 nan 8.250 nan 0.000 0.442 59 I N 1.401 121.981 120.570 0.016 0.000 2.315 59 I HA -0.198 3.972 4.170 0.000 0.000 0.248 59 I C 2.240 178.356 176.117 -0.002 0.000 1.117 59 I CA 1.232 62.520 61.300 -0.021 0.000 1.404 59 I CB -0.139 37.817 38.000 -0.073 0.000 1.071 59 I HN 0.029 nan 8.210 nan 0.000 0.419 60 R N -1.044 119.470 120.500 0.022 0.000 2.073 60 R HA -0.193 4.147 4.340 0.000 0.000 0.234 60 R C 2.174 178.405 176.300 -0.115 0.000 1.134 60 R CA 1.817 57.895 56.100 -0.037 0.000 0.952 60 R CB -0.374 29.916 30.300 -0.016 0.000 0.850 60 R HN 0.355 nan 8.270 nan 0.000 0.433 61 Y N -0.241 120.066 120.300 0.011 0.000 2.516 61 Y HA -0.074 4.476 4.550 0.000 0.000 0.291 61 Y C 2.094 177.992 175.900 -0.003 0.000 1.131 61 Y CA 0.993 59.096 58.100 0.005 0.000 1.281 61 Y CB 0.098 38.562 38.460 0.006 0.000 1.013 61 Y HN 0.213 nan 8.280 nan 0.000 0.554 62 E N -0.545 119.715 120.200 0.101 0.000 2.230 62 E HA -0.074 4.276 4.350 0.000 0.000 0.192 62 E C 1.465 178.074 176.600 0.014 0.000 0.987 62 E CA 0.995 57.427 56.400 0.053 0.000 0.841 62 E CB 0.145 29.861 29.700 0.026 0.000 0.783 62 E HN 0.305 nan 8.360 nan 0.000 0.481 63 T N 2.148 116.695 114.554 -0.011 0.000 4.131 63 T HA -0.217 4.133 4.350 0.000 0.000 0.196 63 T C 1.870 176.555 174.700 -0.024 0.000 1.241 63 T CA 1.548 63.632 62.100 -0.028 0.000 1.712 63 T CB -0.836 68.004 68.868 -0.046 0.000 1.008 63 T HN 0.402 nan 8.240 nan 0.000 0.318 64 L N 0.451 121.651 121.223 -0.038 0.000 2.230 64 L HA -0.291 4.049 4.340 0.000 0.000 0.223 64 L C 2.260 179.122 176.870 -0.015 0.000 1.091 64 L CA 2.333 57.154 54.840 -0.031 0.000 0.807 64 L CB -2.323 39.708 42.059 -0.046 0.000 0.896 64 L HN 0.348 nan 8.230 nan 0.000 0.445 65 T N -0.423 114.129 114.554 -0.004 0.000 2.643 65 T HA -0.099 4.251 4.350 0.000 0.000 0.264 65 T C 0.675 175.380 174.700 0.007 0.000 1.045 65 T CA 1.705 63.811 62.100 0.011 0.000 1.155 65 T CB -0.243 68.643 68.868 0.030 0.000 0.863 65 T HN 0.511 nan 8.240 nan 0.000 0.420 66 D N 1.174 121.578 120.400 0.006 0.000 2.404 66 D HA 0.249 4.889 4.640 0.000 0.000 0.267 66 D C -2.125 174.172 176.300 -0.004 0.000 1.194 66 D CA -1.350 52.652 54.000 0.004 0.000 0.910 66 D CB 1.944 42.750 40.800 0.010 0.000 1.090 66 D HN 0.159 nan 8.370 nan 0.000 0.511 67 P HA -0.065 nan 4.420 nan 0.000 0.221 67 P C 0.852 178.145 177.300 -0.012 0.000 1.155 67 P CA 0.472 63.565 63.100 -0.013 0.000 0.812 67 P CB 0.198 31.890 31.700 -0.013 0.000 0.801 68 S N 0.790 116.486 115.700 -0.007 0.000 3.544 68 S HA 0.137 4.607 4.470 0.000 0.000 0.227 68 S C 0.650 175.247 174.600 -0.004 0.000 1.387 68 S CA -0.162 58.035 58.200 -0.005 0.000 1.182 68 S CB -1.386 61.813 63.200 -0.002 0.000 1.243 68 S HN 0.382 nan 8.310 nan 0.000 0.467 69 K N -0.351 120.044 120.400 -0.009 0.000 2.664 69 K HA 0.201 4.521 4.320 0.000 0.000 0.151 69 K C -0.644 175.941 176.600 -0.025 0.000 1.259 69 K CA -0.438 55.843 56.287 -0.010 0.000 1.140 69 K CB -0.469 32.030 32.500 -0.002 0.000 1.054 69 K HN 0.300 nan 8.250 nan 0.000 0.463 70 L N 2.154 123.360 121.223 -0.028 0.000 2.349 70 L HA 0.442 4.782 4.340 0.000 0.000 0.275 70 L C -0.460 176.387 176.870 -0.038 0.000 1.115 70 L CA -0.035 54.781 54.840 -0.039 0.000 0.820 70 L CB 0.536 42.573 42.059 -0.035 0.000 1.135 70 L HN 0.199 nan 8.230 nan 0.000 0.445 71 D N 0.840 121.210 120.400 -0.050 0.000 2.583 71 D HA 0.354 4.994 4.640 0.000 0.000 0.248 71 D C -0.568 175.703 176.300 -0.049 0.000 1.209 71 D CA -0.316 53.660 54.000 -0.041 0.000 0.848 71 D CB 2.119 42.898 40.800 -0.035 0.000 1.431 71 D HN 0.527 nan 8.370 nan 0.000 0.436 72 S N -0.565 115.114 115.700 -0.035 0.000 3.194 72 S HA 0.057 4.527 4.470 0.000 0.000 0.667 72 S C 0.870 175.442 174.600 -0.046 0.000 2.742 72 S CA 1.216 59.396 58.200 -0.033 0.000 2.901 72 S CB -0.720 62.464 63.200 -0.026 0.000 0.318 72 S HN 1.257 nan 8.310 nan 0.000 1.690 73 G N 0.742 109.518 108.800 -0.041 0.000 2.598 73 G HA2 -0.092 3.869 3.960 0.000 0.000 0.269 73 G HA3 -0.092 3.869 3.960 0.000 0.000 0.269 73 G C 0.168 175.028 174.900 -0.067 0.000 1.289 73 G CA 1.825 46.888 45.100 -0.062 0.000 0.926 73 G HN 1.559 nan 8.290 nan 0.000 0.567 74 K N -2.160 118.178 120.400 -0.103 0.000 2.906 74 K HA 0.120 4.440 4.320 0.000 0.000 0.253 74 K C -0.306 176.226 176.600 -0.113 0.000 2.741 74 K CA 1.409 57.646 56.287 -0.083 0.000 1.527 74 K CB -0.703 31.768 32.500 -0.049 0.000 2.983 74 K HN 0.719 nan 8.250 nan 0.000 0.405 75 E N 2.523 122.622 120.200 -0.168 0.000 2.289 75 E HA 0.323 4.673 4.350 0.000 0.000 0.278 75 E C -0.473 175.919 176.600 -0.346 0.000 1.032 75 E CA -0.097 56.191 56.400 -0.186 0.000 0.854 75 E CB 0.716 30.346 29.700 -0.117 0.000 1.046 75 E HN 0.263 nan 8.360 nan 0.000 0.409 76 L N 5.369 126.500 121.223 -0.154 0.000 2.325 76 L HA 0.334 4.674 4.340 0.000 0.000 0.284 76 L C -0.273 176.588 176.870 -0.014 0.000 1.089 76 L CA -0.313 54.443 54.840 -0.140 0.000 0.836 76 L CB -0.749 41.295 42.059 -0.024 0.000 1.184 76 L HN 0.719 nan 8.230 nan 0.000 0.444 77 H N 2.458 121.512 119.070 -0.027 0.000 2.948 77 H HA 0.645 5.201 4.556 -0.000 0.000 0.315 77 H C -1.299 174.010 175.328 -0.031 0.000 1.360 77 H CA -1.316 54.742 56.048 0.016 0.000 1.125 77 H CB 1.056 30.852 29.762 0.057 0.000 1.844 77 H HN 0.316 nan 8.280 nan 0.000 0.529 78 I N 1.555 122.220 120.570 0.158 0.000 2.466 78 I HA 0.355 4.525 4.170 0.000 0.000 0.289 78 I C -0.920 175.122 176.117 -0.124 0.000 1.026 78 I CA -0.813 60.496 61.300 0.016 0.000 1.078 78 I CB 1.680 39.688 38.000 0.014 0.000 1.249 78 I HN 0.400 nan 8.210 nan 0.000 0.429 79 N N 7.038 125.609 118.700 -0.215 0.000 2.321 79 N HA 0.632 5.372 4.740 0.000 0.000 0.299 79 N C -1.129 174.168 175.510 -0.354 0.000 1.048 79 N CA -0.508 52.303 53.050 -0.398 0.000 0.836 79 N CB 2.589 40.669 38.487 -0.678 0.000 1.269 79 N HN 0.423 nan 8.380 nan 0.000 0.486 80 L N 2.410 123.426 121.223 -0.345 0.000 2.313 80 L HA 0.603 4.943 4.340 0.000 0.000 0.283 80 L C -0.282 176.426 176.870 -0.271 0.000 1.013 80 L CA -0.552 54.154 54.840 -0.222 0.000 0.816 80 L CB 1.283 43.278 42.059 -0.106 0.000 1.236 80 L HN 0.360 nan 8.230 nan 0.000 0.419 81 I N 5.056 125.503 120.570 -0.205 0.000 2.521 81 I HA 0.296 4.466 4.170 0.000 0.000 0.277 81 I C -2.390 173.704 176.117 -0.038 0.000 1.054 81 I CA -1.620 59.598 61.300 -0.137 0.000 1.117 81 I CB 1.826 39.715 38.000 -0.184 0.000 1.217 81 I HN 0.316 nan 8.210 nan 0.000 0.469 82 P HA 0.165 nan 4.420 nan 0.000 0.284 82 P C -1.017 176.298 177.300 0.026 0.000 1.253 82 P CA -0.403 62.711 63.100 0.024 0.000 0.800 82 P CB 1.526 33.254 31.700 0.047 0.000 0.961 83 N N 3.102 121.811 118.700 0.014 0.000 2.576 83 N HA 0.079 4.819 4.740 0.000 0.000 0.269 83 N C 0.766 176.286 175.510 0.017 0.000 1.058 83 N CA -0.350 52.710 53.050 0.017 0.000 0.860 83 N CB 0.946 39.438 38.487 0.008 0.000 1.249 83 N HN 0.117 nan 8.380 nan 0.000 0.525 84 K N 1.504 121.918 120.400 0.023 0.000 2.147 84 K HA -0.110 4.210 4.320 0.000 0.000 0.205 84 K C 1.522 178.134 176.600 0.021 0.000 1.049 84 K CA 1.357 57.658 56.287 0.022 0.000 0.936 84 K CB 0.283 32.796 32.500 0.022 0.000 0.722 84 K HN 0.656 nan 8.250 nan 0.000 0.446 85 Q N 0.663 120.476 119.800 0.022 0.000 2.046 85 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 85 Q C 1.165 177.181 176.000 0.026 0.000 0.975 85 Q CA 1.344 57.161 55.803 0.023 0.000 0.836 85 Q CB -0.529 28.224 28.738 0.024 0.000 0.896 85 Q HN 0.277 nan 8.270 nan 0.000 0.428 86 D N 0.406 120.820 120.400 0.024 0.000 2.349 86 D HA 0.038 4.678 4.640 0.000 0.000 0.215 86 D C 0.217 176.533 176.300 0.025 0.000 1.016 86 D CA 0.131 54.148 54.000 0.028 0.000 0.870 86 D CB 0.010 40.821 40.800 0.018 0.000 0.917 86 D HN 0.224 nan 8.370 nan 0.000 0.524 87 R N 0.508 121.018 120.500 0.016 0.000 3.423 87 R HA -0.157 4.183 4.340 0.000 0.000 0.271 87 R C -0.851 175.439 176.300 -0.018 0.000 1.093 87 R CA 0.936 57.045 56.100 0.015 0.000 0.730 87 R CB -2.101 28.220 30.300 0.035 0.000 1.190 87 R HN 0.336 nan 8.270 nan 0.000 0.437 88 T N -2.026 112.497 114.554 -0.053 0.000 2.887 88 T HA 0.654 5.004 4.350 0.000 0.000 0.288 88 T C -0.527 174.131 174.700 -0.070 0.000 1.021 88 T CA -1.086 60.938 62.100 -0.126 0.000 1.000 88 T CB 2.233 70.963 68.868 -0.231 0.000 1.034 88 T HN 0.149 nan 8.240 nan 0.000 0.467 89 L N 1.975 123.154 121.223 -0.074 0.000 2.372 89 L HA 0.670 5.010 4.340 0.000 0.000 0.274 89 L C -0.682 176.160 176.870 -0.046 0.000 0.988 89 L CA -0.070 54.757 54.840 -0.022 0.000 0.833 89 L CB 1.918 44.007 42.059 0.049 0.000 1.236 89 L HN 0.944 nan 8.230 nan 0.000 0.410 90 T N 6.137 120.658 114.554 -0.055 0.000 2.797 90 T HA 0.645 4.995 4.350 0.000 0.000 0.279 90 T C -0.433 174.220 174.700 -0.079 0.000 0.991 90 T CA -0.070 61.991 62.100 -0.064 0.000 0.979 90 T CB 1.029 69.855 68.868 -0.069 0.000 0.943 90 T HN 0.344 nan 8.240 nan 0.000 0.444 91 I N 3.473 124.006 120.570 -0.060 0.000 2.355 91 I HA 0.403 4.573 4.170 0.000 0.000 0.288 91 I C -0.366 175.711 176.117 -0.066 0.000 0.999 91 I CA -0.508 60.750 61.300 -0.071 0.000 1.163 91 I CB 1.435 39.406 38.000 -0.048 0.000 1.316 91 I HN 0.317 nan 8.210 nan 0.000 0.454 92 V N 5.551 125.408 119.914 -0.095 0.000 2.555 92 V HA 0.648 4.768 4.120 0.000 0.000 0.302 92 V C -0.690 175.386 176.094 -0.030 0.000 1.038 92 V CA -0.561 61.702 62.300 -0.062 0.000 0.887 92 V CB 1.973 33.745 31.823 -0.086 0.000 0.991 92 V HN 0.874 nan 8.190 nan 0.000 0.434 93 D N 0.904 121.303 120.400 -0.002 0.000 2.581 93 D HA 0.475 5.115 4.640 0.000 0.000 0.232 93 D C 0.128 176.431 176.300 0.006 0.000 1.143 93 D CA -0.357 53.651 54.000 0.015 0.000 0.881 93 D CB 1.975 42.750 40.800 -0.042 0.000 1.500 93 D HN 0.494 nan 8.370 nan 0.000 0.458 94 T N -1.784 112.753 114.554 -0.028 0.000 3.258 94 T HA 0.497 4.847 4.350 0.000 0.000 0.263 94 T C 0.989 175.616 174.700 -0.121 0.000 0.983 94 T CA -0.409 61.637 62.100 -0.090 0.000 0.907 94 T CB -0.331 68.415 68.868 -0.202 0.000 1.096 94 T HN 0.548 nan 8.240 nan 0.000 0.556 95 G N 1.068 109.800 108.800 -0.112 0.000 2.486 95 G HA2 0.400 4.360 3.960 0.000 0.000 0.272 95 G HA3 0.400 4.360 3.960 0.000 0.000 0.272 95 G C 0.849 175.691 174.900 -0.096 0.000 1.426 95 G CA -0.589 44.436 45.100 -0.124 0.000 1.058 95 G HN 0.396 nan 8.290 nan 0.000 0.531 96 I N -0.263 120.258 120.570 -0.081 0.000 2.493 96 I HA 0.159 4.329 4.170 0.000 0.000 0.254 96 I C 1.461 177.549 176.117 -0.047 0.000 1.160 96 I CA 1.663 62.910 61.300 -0.088 0.000 1.445 96 I CB -0.477 37.497 38.000 -0.042 0.000 1.086 96 I HN 0.994 nan 8.210 nan 0.000 0.433 97 G N 0.706 109.513 108.800 0.012 0.000 2.782 97 G HA2 -0.249 3.711 3.960 0.000 0.000 0.228 97 G HA3 -0.249 3.711 3.960 0.000 0.000 0.228 97 G C -0.493 174.507 174.900 0.167 0.000 1.372 97 G CA -0.141 45.002 45.100 0.071 0.000 0.862 97 G HN 0.246 nan 8.290 nan 0.000 0.547 98 M N 0.776 120.454 119.600 0.130 0.000 2.446 98 M HA 0.490 4.970 4.480 0.000 0.000 0.294 98 M C 0.736 177.041 176.300 0.007 0.000 1.158 98 M CA -0.373 54.948 55.300 0.035 0.000 0.899 98 M CB 2.606 35.171 32.600 -0.059 0.000 1.687 98 M HN 1.094 nan 8.290 nan 0.000 0.455 99 T N -1.948 112.500 114.554 -0.177 0.000 2.754 99 T HA 0.272 4.622 4.350 0.000 0.000 0.286 99 T C 0.939 175.513 174.700 -0.210 0.000 0.997 99 T CA -0.570 61.435 62.100 -0.157 0.000 0.982 99 T CB 1.274 69.979 68.868 -0.272 0.000 1.027 99 T HN 0.830 nan 8.240 nan 0.000 0.529 100 K N 0.142 120.309 120.400 -0.389 0.000 2.057 100 K HA -0.104 4.216 4.320 0.000 0.000 0.207 100 K C 2.455 178.859 176.600 -0.326 0.000 1.049 100 K CA 1.292 57.189 56.287 -0.650 0.000 0.931 100 K CB -0.870 31.084 32.500 -0.910 0.000 0.714 100 K HN 0.716 nan 8.250 nan 0.000 0.440 101 A N 1.597 124.276 122.820 -0.234 0.000 1.902 101 A HA -0.195 4.125 4.320 0.000 0.000 0.217 101 A C 1.666 179.152 177.584 -0.164 0.000 1.181 101 A CA 1.982 53.917 52.037 -0.171 0.000 0.623 101 A CB -0.567 18.357 19.000 -0.128 0.000 0.818 101 A HN 0.389 nan 8.150 nan 0.000 0.443 102 D N 0.129 120.425 120.400 -0.173 0.000 2.104 102 D HA -0.146 4.494 4.640 0.000 0.000 0.194 102 D C 1.965 178.165 176.300 -0.166 0.000 0.994 102 D CA 1.096 55.000 54.000 -0.159 0.000 0.830 102 D CB -0.414 40.288 40.800 -0.164 0.000 0.959 102 D HN 0.444 nan 8.370 nan 0.000 0.452 103 L N 0.420 121.545 121.223 -0.163 0.000 2.012 103 L HA -0.179 4.161 4.340 0.000 0.000 0.210 103 L C 2.577 179.400 176.870 -0.078 0.000 1.073 103 L CA 0.900 55.658 54.840 -0.137 0.000 0.748 103 L CB -0.314 41.738 42.059 -0.012 0.000 0.891 103 L HN 0.034 nan 8.230 nan 0.000 0.431 104 I N -0.285 120.226 120.570 -0.098 0.000 2.179 104 I HA -0.292 3.878 4.170 0.000 0.000 0.242 104 I C 2.194 178.265 176.117 -0.076 0.000 1.088 104 I CA 1.191 62.401 61.300 -0.148 0.000 1.357 104 I CB -0.383 37.343 38.000 -0.457 0.000 1.051 104 I HN 0.356 nan 8.210 nan 0.000 0.409 105 N N 0.776 119.416 118.700 -0.100 0.000 2.207 105 N HA -0.088 4.652 4.740 0.000 0.000 0.182 105 N C 1.496 176.974 175.510 -0.053 0.000 1.020 105 N CA 1.094 54.107 53.050 -0.061 0.000 0.858 105 N CB -0.432 38.014 38.487 -0.069 0.000 0.991 105 N HN 0.363 nan 8.380 nan 0.000 0.427 106 N N 0.513 119.148 118.700 -0.109 0.000 2.376 106 N HA 0.068 4.808 4.740 0.000 0.000 0.177 106 N C 0.570 175.965 175.510 -0.192 0.000 1.024 106 N CA 0.291 53.258 53.050 -0.138 0.000 0.893 106 N CB 0.378 38.754 38.487 -0.185 0.000 0.980 106 N HN 0.217 nan 8.380 nan 0.000 0.439 107 L N -0.011 121.054 121.223 -0.263 0.000 3.096 107 L HA 0.407 4.747 4.340 0.000 0.000 0.247 107 L C 0.920 177.740 176.870 -0.082 0.000 1.321 107 L CA -0.317 54.289 54.840 -0.391 0.000 1.044 107 L CB 0.357 41.796 42.059 -1.032 0.000 1.434 107 L HN 0.193 nan 8.230 nan 0.000 0.533 108 G N -1.208 107.690 108.800 0.162 0.000 3.611 108 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 108 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 108 G C 0.897 176.062 174.900 0.442 0.000 1.023 108 G CA 0.233 45.594 45.100 0.435 0.000 0.887 108 G HN 0.153 nan 8.290 nan 0.000 0.420 109 T N 1.462 116.200 114.554 0.307 0.000 2.978 109 T HA 0.342 4.692 4.350 0.000 0.000 0.262 109 T C 1.119 175.908 174.700 0.149 0.000 1.063 109 T CA 0.633 62.870 62.100 0.229 0.000 1.140 109 T CB 0.091 69.042 68.868 0.139 0.000 0.886 109 T HN 0.299 nan 8.240 nan 0.000 0.470 110 I N 1.526 122.165 120.570 0.114 0.000 2.428 110 I HA 0.453 4.623 4.170 0.000 0.000 0.296 110 I C 0.441 176.606 176.117 0.081 0.000 0.985 110 I CA -1.183 60.163 61.300 0.077 0.000 1.260 110 I CB 1.191 39.216 38.000 0.042 0.000 1.389 110 I HN 0.059 nan 8.210 nan 0.000 0.484 111 A N 6.788 129.646 122.820 0.063 0.000 2.462 111 A HA 0.308 4.628 4.320 0.000 0.000 0.243 111 A C -0.214 177.400 177.584 0.050 0.000 1.076 111 A CA -0.205 51.865 52.037 0.056 0.000 0.773 111 A CB 0.181 19.209 19.000 0.046 0.000 1.010 111 A HN 0.544 nan 8.150 nan 0.000 0.493 112 K N 1.721 122.153 120.400 0.053 0.000 2.206 112 K HA 0.259 4.579 4.320 0.000 0.000 0.264 112 K C 1.201 177.835 176.600 0.057 0.000 0.967 112 K CA 0.130 56.450 56.287 0.055 0.000 0.844 112 K CB 1.663 34.205 32.500 0.071 0.000 1.099 112 K HN 0.814 nan 8.250 nan 0.000 0.441 113 S N 0.767 116.496 115.700 0.049 0.000 2.474 113 S HA -0.080 4.390 4.470 0.000 0.000 0.235 113 S C 1.461 176.113 174.600 0.087 0.000 0.997 113 S CA 1.062 59.294 58.200 0.053 0.000 0.949 113 S CB -0.027 63.193 63.200 0.033 0.000 0.766 113 S HN 0.699 nan 8.310 nan 0.000 0.517 114 G N 0.532 109.401 108.800 0.116 0.000 3.088 114 G HA2 0.148 4.108 3.960 0.000 0.000 0.217 114 G HA3 0.148 4.108 3.960 0.000 0.000 0.217 114 G C 1.115 176.178 174.900 0.272 0.000 1.159 114 G CA 0.504 45.740 45.100 0.227 0.000 0.760 114 G HN 0.513 nan 8.290 nan 0.000 0.550 115 T N 1.329 115.980 114.554 0.161 0.000 2.652 115 T HA -0.143 4.207 4.350 0.000 0.000 0.267 115 T C 2.300 177.065 174.700 0.109 0.000 1.039 115 T CA 1.388 63.567 62.100 0.131 0.000 1.153 115 T CB -0.111 68.791 68.868 0.057 0.000 0.863 115 T HN 0.303 nan 8.240 nan 0.000 0.428 116 K N 1.193 121.643 120.400 0.083 0.000 2.026 116 K HA 0.028 4.348 4.320 0.000 0.000 0.208 116 K C 2.769 179.399 176.600 0.050 0.000 1.048 116 K CA 1.203 57.519 56.287 0.049 0.000 0.929 116 K CB -0.378 32.149 32.500 0.045 0.000 0.713 116 K HN 0.308 nan 8.250 nan 0.000 0.439 117 A N 1.245 124.139 122.820 0.123 0.000 1.908 117 A HA -0.198 4.122 4.320 0.000 0.000 0.218 117 A C 2.005 179.582 177.584 -0.012 0.000 1.181 117 A CA 1.307 53.441 52.037 0.161 0.000 0.627 117 A CB -0.681 18.545 19.000 0.377 0.000 0.818 117 A HN 0.330 nan 8.150 nan 0.000 0.445 118 F N 0.311 120.067 119.950 -0.323 0.000 2.134 118 F HA -0.123 4.404 4.527 0.000 0.000 0.299 118 F C 2.313 177.866 175.800 -0.412 0.000 1.097 118 F CA 1.733 59.260 58.000 -0.788 0.000 1.264 118 F CB -0.411 38.204 39.000 -0.643 0.000 1.001 118 F HN 0.149 nan 8.300 nan 0.000 0.479 119 M N -0.350 119.077 119.600 -0.290 0.000 2.159 119 M HA -0.217 4.263 4.480 0.000 0.000 0.263 119 M C 2.238 178.389 176.300 -0.249 0.000 1.063 119 M CA 1.891 57.009 55.300 -0.303 0.000 1.110 119 M CB -0.669 31.848 32.600 -0.140 0.000 1.374 119 M HN 0.226 nan 8.290 nan 0.000 0.411 120 E N 0.536 120.636 120.200 -0.166 0.000 2.077 120 E HA -0.174 4.176 4.350 0.000 0.000 0.193 120 E C 2.010 178.527 176.600 -0.139 0.000 0.989 120 E CA 1.262 57.598 56.400 -0.107 0.000 0.800 120 E CB 0.054 29.730 29.700 -0.040 0.000 0.746 120 E HN 0.469 nan 8.360 nan 0.000 0.452 121 A N 1.118 123.814 122.820 -0.207 0.000 1.877 121 A HA -0.181 4.139 4.320 0.000 0.000 0.216 121 A C 2.207 179.649 177.584 -0.236 0.000 1.186 121 A CA 1.202 53.124 52.037 -0.192 0.000 0.620 121 A CB -0.779 18.076 19.000 -0.241 0.000 0.822 121 A HN 0.288 nan 8.150 nan 0.000 0.443 122 L N -0.753 120.211 121.223 -0.433 0.000 2.042 122 L HA -0.274 4.066 4.340 0.000 0.000 0.210 122 L C 2.771 179.569 176.870 -0.121 0.000 1.076 122 L CA 1.716 56.359 54.840 -0.327 0.000 0.749 122 L CB -0.614 41.145 42.059 -0.501 0.000 0.893 122 L HN 0.514 nan 8.230 nan 0.000 0.432 123 Q N -0.657 119.067 119.800 -0.126 0.000 2.437 123 Q HA -0.069 4.271 4.340 0.000 0.000 0.210 123 Q C 1.662 177.635 176.000 -0.045 0.000 0.972 123 Q CA 0.949 56.712 55.803 -0.067 0.000 0.903 123 Q CB -0.008 28.691 28.738 -0.066 0.000 0.967 123 Q HN 0.516 nan 8.270 nan 0.000 0.486 124 A N -0.477 122.314 122.820 -0.049 0.000 2.430 124 A HA 0.465 4.785 4.320 0.000 0.000 0.243 124 A C 1.227 178.806 177.584 -0.007 0.000 1.254 124 A CA 0.466 52.489 52.037 -0.023 0.000 0.914 124 A CB 0.316 19.306 19.000 -0.017 0.000 0.998 124 A HN 0.351 nan 8.150 nan 0.000 0.515 125 G N -1.640 107.156 108.800 -0.007 0.000 2.163 125 G HA2 0.150 4.110 3.960 0.000 0.000 0.213 125 G HA3 0.150 4.110 3.960 0.000 0.000 0.213 125 G C 0.466 175.385 174.900 0.031 0.000 0.991 125 G CA 0.076 45.187 45.100 0.019 0.000 0.653 125 G HN 1.528 nan 8.290 nan 0.000 0.518 126 A N -0.114 122.711 122.820 0.007 0.000 2.425 126 A HA 0.544 4.864 4.320 0.000 0.000 0.242 126 A C 0.304 177.920 177.584 0.054 0.000 1.077 126 A CA 0.767 52.824 52.037 0.033 0.000 0.781 126 A CB 0.250 19.257 19.000 0.012 0.000 1.020 126 A HN 0.594 nan 8.150 nan 0.000 0.494 127 D N 0.420 120.876 120.400 0.092 0.000 2.350 127 D HA 0.273 4.913 4.640 0.000 0.000 0.249 127 D C 1.233 177.596 176.300 0.105 0.000 1.119 127 D CA -0.320 53.741 54.000 0.101 0.000 0.886 127 D CB 0.386 41.248 40.800 0.103 0.000 1.195 127 D HN 0.365 nan 8.370 nan 0.000 0.437 128 I N 1.790 122.390 120.570 0.051 0.000 2.530 128 I HA -0.161 4.009 4.170 0.000 0.000 0.257 128 I C 2.106 178.283 176.117 0.100 0.000 1.179 128 I CA 0.729 62.048 61.300 0.031 0.000 1.440 128 I CB -1.247 36.645 38.000 -0.180 0.000 1.087 128 I HN 0.299 nan 8.210 nan 0.000 0.440 129 S N 0.848 116.588 115.700 0.066 0.000 2.420 129 S HA -0.152 4.318 4.470 0.000 0.000 0.237 129 S C 1.943 176.578 174.600 0.059 0.000 1.023 129 S CA 1.327 59.547 58.200 0.033 0.000 0.991 129 S CB -0.270 62.956 63.200 0.042 0.000 0.792 129 S HN 0.433 nan 8.310 nan 0.000 0.488 130 M N 0.734 120.426 119.600 0.154 0.000 2.632 130 M HA 0.053 4.533 4.480 0.000 0.000 0.256 130 M C 1.917 178.228 176.300 0.019 0.000 1.080 130 M CA 0.550 55.972 55.300 0.204 0.000 1.084 130 M CB -1.205 31.657 32.600 0.437 0.000 1.439 130 M HN 0.460 nan 8.290 nan 0.000 0.509 131 I N 0.625 121.047 120.570 -0.246 0.000 2.248 131 I HA -0.254 3.916 4.170 0.000 0.000 0.248 131 I C 2.180 178.069 176.117 -0.381 0.000 1.107 131 I CA 1.675 62.508 61.300 -0.779 0.000 1.373 131 I CB -0.256 37.496 38.000 -0.413 0.000 1.055 131 I HN 0.310 nan 8.210 nan 0.000 0.418 132 G N -0.547 108.148 108.800 -0.174 0.000 2.422 132 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 132 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 132 G C 1.497 176.334 174.900 -0.104 0.000 1.146 132 G CA 0.443 45.474 45.100 -0.115 0.000 0.769 132 G HN 0.492 nan 8.290 nan 0.000 0.547 133 Q N -0.836 118.909 119.800 -0.092 0.000 2.364 133 Q HA 0.039 4.379 4.340 0.000 0.000 0.207 133 Q C 1.462 177.301 176.000 -0.269 0.000 0.970 133 Q CA 0.476 56.184 55.803 -0.159 0.000 0.888 133 Q CB -0.063 28.574 28.738 -0.168 0.000 0.951 133 Q HN 0.595 nan 8.270 nan 0.000 0.469 134 F N -0.764 119.042 119.950 -0.241 0.000 2.765 134 F HA 0.216 4.743 4.527 0.000 0.000 0.302 134 F C 1.394 177.108 175.800 -0.143 0.000 1.111 134 F CA 0.543 58.425 58.000 -0.197 0.000 1.359 134 F CB 0.702 39.530 39.000 -0.288 0.000 1.097 134 F HN 0.080 nan 8.300 nan 0.000 0.577 135 G N 0.625 109.413 108.800 -0.019 0.000 2.137 135 G HA2 -0.233 3.727 3.960 0.000 0.000 0.237 135 G HA3 -0.233 3.727 3.960 0.000 0.000 0.237 135 G C 0.360 175.285 174.900 0.041 0.000 1.002 135 G CA 0.407 45.505 45.100 -0.004 0.000 0.702 135 G HN 0.639 nan 8.290 nan 0.000 0.515 136 V N -3.226 116.706 119.914 0.029 0.000 2.967 136 V HA 0.696 4.816 4.120 0.000 0.000 0.364 136 V C 1.759 177.940 176.094 0.145 0.000 1.373 136 V CA 0.799 63.200 62.300 0.169 0.000 1.193 136 V CB -0.015 31.912 31.823 0.173 0.000 1.236 136 V HN 0.859 nan 8.190 nan 0.000 0.582 137 G N 0.827 109.639 108.800 0.020 0.000 2.450 137 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 137 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 137 G C 1.112 175.998 174.900 -0.023 0.000 1.130 137 G CA 1.413 46.498 45.100 -0.025 0.000 0.760 137 G HN 0.623 nan 8.290 nan 0.000 0.557 138 F N 0.901 120.712 119.950 -0.232 0.000 2.161 138 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 138 F C 2.217 177.794 175.800 -0.372 0.000 1.089 138 F CA 1.069 58.836 58.000 -0.389 0.000 1.282 138 F CB -0.176 38.444 39.000 -0.634 0.000 1.010 138 F HN 0.229 nan 8.300 nan 0.000 0.485 139 Y N 0.404 120.727 120.300 0.040 0.000 2.639 139 Y HA -0.126 4.424 4.550 0.000 0.000 0.297 139 Y C 2.749 178.642 175.900 -0.012 0.000 1.151 139 Y CA 0.840 58.963 58.100 0.038 0.000 1.335 139 Y CB -1.367 37.143 38.460 0.082 0.000 0.994 139 Y HN 0.209 nan 8.280 nan 0.000 0.548 140 S N -0.381 115.309 115.700 -0.017 0.000 2.469 140 S HA -0.188 4.282 4.470 0.000 0.000 0.238 140 S C 2.243 176.783 174.600 -0.100 0.000 0.998 140 S CA 0.600 58.784 58.200 -0.027 0.000 0.957 140 S CB -0.574 62.606 63.200 -0.033 0.000 0.764 140 S HN 0.405 nan 8.310 nan 0.000 0.514 141 A N 0.908 123.557 122.820 -0.286 0.000 1.978 141 A HA -0.040 4.280 4.320 0.000 0.000 0.220 141 A C 1.767 179.049 177.584 -0.503 0.000 1.170 141 A CA 1.304 53.058 52.037 -0.472 0.000 0.636 141 A CB -1.094 17.417 19.000 -0.815 0.000 0.810 141 A HN 0.669 nan 8.150 nan 0.000 0.448 142 Y N -0.212 119.985 120.300 -0.171 0.000 2.578 142 Y HA 0.115 4.665 4.550 0.000 0.000 0.297 142 Y C 1.803 177.651 175.900 -0.086 0.000 1.176 142 Y CA 0.325 58.370 58.100 -0.092 0.000 1.315 142 Y CB -0.346 38.103 38.460 -0.017 0.000 1.031 142 Y HN 0.208 nan 8.280 nan 0.000 0.524 143 L N -0.785 120.413 121.223 -0.040 0.000 2.156 143 L HA -0.123 4.217 4.340 0.000 0.000 0.208 143 L C 1.948 178.747 176.870 -0.118 0.000 1.095 143 L CA 1.181 55.996 54.840 -0.042 0.000 0.770 143 L CB -0.243 41.780 42.059 -0.059 0.000 0.914 143 L HN 0.291 nan 8.230 nan 0.000 0.439 144 V N -5.144 114.590 119.914 -0.301 0.000 3.562 144 V HA 0.482 4.602 4.120 0.000 0.000 0.270 144 V C 0.703 176.635 176.094 -0.270 0.000 1.418 144 V CA 0.006 62.098 62.300 -0.348 0.000 1.033 144 V CB 0.118 31.475 31.823 -0.777 0.000 0.820 144 V HN 0.082 nan 8.190 nan 0.000 0.441 145 A N 1.527 124.172 122.820 -0.291 0.000 2.317 145 A HA 0.688 5.008 4.320 0.000 0.000 0.327 145 A C 0.900 178.448 177.584 -0.060 0.000 1.178 145 A CA 0.104 52.018 52.037 -0.204 0.000 0.817 145 A CB 1.065 19.871 19.000 -0.324 0.000 1.189 145 A HN 0.539 nan 8.150 nan 0.000 0.489 146 E N 1.460 121.682 120.200 0.038 0.000 2.318 146 E HA 0.087 4.437 4.350 0.000 0.000 0.193 146 E C 0.402 177.106 176.600 0.173 0.000 0.998 146 E CA 0.543 57.015 56.400 0.119 0.000 0.859 146 E CB 0.231 29.983 29.700 0.087 0.000 0.812 146 E HN 0.488 nan 8.360 nan 0.000 0.492 147 K N 0.653 121.128 120.400 0.125 0.000 2.498 147 K HA 0.440 4.760 4.320 0.000 0.000 0.254 147 K C -1.934 174.771 176.600 0.174 0.000 0.933 147 K CA -0.708 55.667 56.287 0.146 0.000 0.806 147 K CB 2.762 35.227 32.500 -0.058 0.000 1.301 147 K HN -0.050 nan 8.250 nan 0.000 0.432 148 V N 2.263 122.325 119.914 0.247 0.000 2.638 148 V HA 0.457 4.577 4.120 0.000 0.000 0.306 148 V C -0.906 175.469 176.094 0.469 0.000 1.052 148 V CA -0.706 61.758 62.300 0.273 0.000 0.885 148 V CB 2.087 33.969 31.823 0.098 0.000 0.999 148 V HN 0.883 nan 8.190 nan 0.000 0.424 149 T N 3.755 118.555 114.554 0.410 0.000 2.824 149 T HA 0.647 4.997 4.350 0.000 0.000 0.282 149 T C -0.629 174.286 174.700 0.357 0.000 0.993 149 T CA -0.478 61.872 62.100 0.417 0.000 0.967 149 T CB 1.797 70.866 68.868 0.336 0.000 0.960 149 T HN 0.357 nan 8.240 nan 0.000 0.441 150 V N 4.947 125.105 119.914 0.406 0.000 2.376 150 V HA 0.431 4.551 4.120 0.000 0.000 0.287 150 V C -0.532 175.688 176.094 0.210 0.000 1.015 150 V CA -0.915 61.523 62.300 0.230 0.000 0.834 150 V CB 1.255 33.117 31.823 0.066 0.000 1.001 150 V HN 0.737 nan 8.190 nan 0.000 0.428 151 I N 3.850 124.507 120.570 0.146 0.000 2.359 151 I HA 0.609 4.779 4.170 0.000 0.000 0.294 151 I C 0.270 176.446 176.117 0.098 0.000 0.987 151 I CA 0.178 61.557 61.300 0.132 0.000 1.225 151 I CB 1.454 39.516 38.000 0.102 0.000 1.366 151 I HN 0.630 nan 8.210 nan 0.000 0.466 152 T N 5.315 119.939 114.554 0.118 0.000 2.923 152 T HA 0.572 4.922 4.350 0.000 0.000 0.311 152 T C -1.202 173.572 174.700 0.123 0.000 1.183 152 T CA -0.646 61.512 62.100 0.098 0.000 1.020 152 T CB 1.800 70.713 68.868 0.076 0.000 1.165 152 T HN 0.577 nan 8.240 nan 0.000 0.482 153 K N 2.391 122.852 120.400 0.101 0.000 2.601 153 K HA 0.509 4.829 4.320 0.000 0.000 0.249 153 K C -1.762 174.913 176.600 0.124 0.000 0.966 153 K CA -0.624 55.726 56.287 0.104 0.000 0.827 153 K CB 0.958 33.488 32.500 0.051 0.000 1.178 153 K HN 0.774 nan 8.250 nan 0.000 0.437 154 H N 2.723 121.824 119.070 0.053 0.000 2.529 154 H HA 0.415 4.971 4.556 0.000 0.000 0.348 154 H C 0.449 175.795 175.328 0.030 0.000 1.152 154 H CA -0.540 55.528 56.048 0.033 0.000 1.202 154 H CB 1.287 31.073 29.762 0.039 0.000 1.562 154 H HN 0.668 nan 8.280 nan 0.000 0.515 155 N N 2.285 120.892 118.700 -0.156 0.000 2.334 155 N HA -0.139 4.601 4.740 0.000 0.000 0.187 155 N C -0.116 175.468 175.510 0.123 0.000 1.016 155 N CA 1.204 54.230 53.050 -0.040 0.000 0.879 155 N CB 0.048 38.455 38.487 -0.134 0.000 0.965 155 N HN 0.641 nan 8.380 nan 0.000 0.438 156 D N -0.365 120.264 120.400 0.382 0.000 2.427 156 D HA 0.165 4.805 4.640 0.000 0.000 0.224 156 D C -0.329 176.078 176.300 0.180 0.000 1.157 156 D CA 0.112 54.270 54.000 0.263 0.000 0.828 156 D CB 0.404 41.361 40.800 0.261 0.000 0.974 156 D HN 0.081 nan 8.370 nan 0.000 0.498 157 D N -0.491 120.021 120.400 0.187 0.000 2.779 157 D HA 0.059 4.699 4.640 0.000 0.000 0.331 157 D C -0.818 175.559 176.300 0.128 0.000 1.331 157 D CA -0.511 53.595 54.000 0.176 0.000 0.866 157 D CB 1.128 42.073 40.800 0.242 0.000 1.409 157 D HN 0.024 nan 8.370 nan 0.000 0.486 158 E N -0.119 120.123 120.200 0.070 0.000 2.330 158 E HA 0.345 4.695 4.350 0.000 0.000 0.256 158 E C -0.344 176.119 176.600 -0.228 0.000 1.146 158 E CA -0.694 55.638 56.400 -0.114 0.000 0.945 158 E CB 1.066 30.632 29.700 -0.222 0.000 1.182 158 E HN 0.267 nan 8.360 nan 0.000 0.480 159 Q N 0.305 119.946 119.800 -0.266 0.000 2.288 159 Q HA 0.204 4.544 4.340 0.000 0.000 0.254 159 Q C -1.683 174.078 176.000 -0.400 0.000 0.932 159 Q CA -0.180 55.511 55.803 -0.186 0.000 0.902 159 Q CB 0.517 29.207 28.738 -0.080 0.000 1.203 159 Q HN 0.457 nan 8.270 nan 0.000 0.415 160 Y N 0.458 120.803 120.300 0.076 0.000 2.570 160 Y HA 0.696 5.246 4.550 0.000 0.000 0.345 160 Y C -0.459 175.515 175.900 0.124 0.000 1.014 160 Y CA -0.973 57.185 58.100 0.098 0.000 1.063 160 Y CB 2.267 40.789 38.460 0.104 0.000 1.272 160 Y HN 0.655 nan 8.280 nan 0.000 0.477 161 A N 1.410 124.431 122.820 0.334 0.000 2.343 161 A HA 0.544 4.864 4.320 0.000 0.000 0.308 161 A C -1.988 175.815 177.584 0.366 0.000 1.092 161 A CA -0.553 51.659 52.037 0.293 0.000 0.751 161 A CB 0.426 19.551 19.000 0.209 0.000 1.203 161 A HN 0.833 nan 8.150 nan 0.000 0.452 162 W N 2.097 123.501 121.300 0.174 0.000 2.551 162 W HA 0.674 5.334 4.660 -0.000 0.000 0.330 162 W C -0.259 176.390 176.519 0.215 0.000 1.063 162 W CA -0.147 57.316 57.345 0.196 0.000 1.222 162 W CB 0.999 30.524 29.460 0.107 0.000 1.349 162 W HN 0.756 nan 8.180 nan 0.000 0.536 163 E N 3.681 123.860 120.200 -0.034 0.000 2.352 163 E HA 0.470 4.820 4.350 0.000 0.000 0.280 163 E C -1.793 174.592 176.600 -0.358 0.000 0.930 163 E CA -0.632 55.757 56.400 -0.018 0.000 0.765 163 E CB 2.179 31.931 29.700 0.088 0.000 1.219 163 E HN 0.259 nan 8.360 nan 0.000 0.434 164 S N 1.435 117.091 115.700 -0.074 0.000 2.543 164 S HA 0.354 4.824 4.470 0.000 0.000 0.273 164 S C -0.968 173.823 174.600 0.318 0.000 1.152 164 S CA -0.494 57.752 58.200 0.077 0.000 0.910 164 S CB 1.694 64.969 63.200 0.125 0.000 1.105 164 S HN 0.319 nan 8.310 nan 0.000 0.465 165 S N 2.635 118.466 115.700 0.219 0.000 2.601 165 S HA 0.650 5.120 4.470 0.000 0.000 0.244 165 S C 0.689 175.382 174.600 0.156 0.000 1.001 165 S CA 0.304 58.639 58.200 0.225 0.000 0.984 165 S CB -0.112 63.158 63.200 0.116 0.000 0.842 165 S HN 1.579 nan 8.310 nan 0.000 0.474 166 A N 1.007 123.895 122.820 0.114 0.000 5.676 166 A HA 0.157 4.477 4.320 0.000 0.000 0.262 166 A C 1.336 178.977 177.584 0.095 0.000 2.193 166 A CA 0.371 52.404 52.037 -0.006 0.000 0.712 166 A CB -1.832 17.060 19.000 -0.178 0.000 1.068 166 A HN 1.753 nan 8.150 nan 0.000 0.349 167 G N -2.005 106.822 108.800 0.045 0.000 2.155 167 G HA2 0.353 4.313 3.960 0.000 0.000 0.257 167 G HA3 0.353 4.313 3.960 0.000 0.000 0.257 167 G C 1.388 176.351 174.900 0.105 0.000 0.983 167 G CA 1.062 46.199 45.100 0.062 0.000 0.676 167 G HN 3.194 nan 8.290 nan 0.000 0.528 168 G N -2.124 106.794 108.800 0.197 0.000 2.176 168 G HA2 0.221 4.181 3.960 0.000 0.000 0.232 168 G HA3 0.221 4.181 3.960 0.000 0.000 0.232 168 G C 0.581 175.694 174.900 0.356 0.000 0.986 168 G CA 1.383 46.654 45.100 0.284 0.000 0.643 168 G HN 2.635 nan 8.290 nan 0.000 0.522 169 S N -0.704 115.161 115.700 0.275 0.000 2.638 169 S HA 0.919 5.389 4.470 0.000 0.000 0.274 169 S C -0.745 173.799 174.600 -0.093 0.000 1.157 169 S CA -0.242 57.930 58.200 -0.048 0.000 0.826 169 S CB 2.514 65.646 63.200 -0.113 0.000 1.139 169 S HN 1.759 nan 8.310 nan 0.000 0.474 170 F N -1.045 118.600 119.950 -0.507 0.000 2.643 170 F HA 0.899 5.426 4.527 0.000 0.000 0.314 170 F C -0.527 175.051 175.800 -0.370 0.000 1.096 170 F CA -0.619 57.032 58.000 -0.580 0.000 0.953 170 F CB 1.291 39.656 39.000 -1.058 0.000 1.345 170 F HN 0.846 nan 8.300 nan 0.000 0.468 171 T N -0.539 113.895 114.554 -0.201 0.000 2.924 171 T HA 0.846 5.196 4.350 0.000 0.000 0.291 171 T C -1.372 173.366 174.700 0.063 0.000 1.045 171 T CA -0.868 61.168 62.100 -0.107 0.000 1.015 171 T CB 1.747 70.569 68.868 -0.077 0.000 1.103 171 T HN 0.766 nan 8.240 nan 0.000 0.496 172 V N 2.200 122.218 119.914 0.174 0.000 2.686 172 V HA 0.799 4.920 4.120 0.000 0.000 0.306 172 V C -0.350 175.882 176.094 0.230 0.000 1.065 172 V CA -0.976 61.484 62.300 0.265 0.000 0.894 172 V CB 1.819 33.831 31.823 0.315 0.000 1.004 172 V HN 1.205 nan 8.190 nan 0.000 0.424 173 R N 1.136 121.800 120.500 0.273 0.000 2.734 173 R HA 0.653 4.994 4.340 0.000 0.000 0.271 173 R C -0.689 175.806 176.300 0.324 0.000 1.021 173 R CA -0.725 55.526 56.100 0.252 0.000 0.893 173 R CB 1.688 32.073 30.300 0.143 0.000 1.244 173 R HN 0.609 nan 8.270 nan 0.000 0.464 174 T N -0.727 113.951 114.554 0.207 0.000 2.916 174 T HA 0.081 4.431 4.350 0.000 0.000 0.303 174 T C -0.195 174.498 174.700 -0.011 0.000 1.025 174 T CA -0.392 61.697 62.100 -0.019 0.000 1.142 174 T CB 0.756 69.594 68.868 -0.049 0.000 0.947 174 T HN 0.543 nan 8.240 nan 0.000 0.544 175 D N 1.919 122.274 120.400 -0.075 0.000 2.392 175 D HA 0.270 4.910 4.640 0.000 0.000 0.228 175 D C 1.227 177.507 176.300 -0.034 0.000 1.074 175 D CA -0.628 53.365 54.000 -0.011 0.000 0.838 175 D CB 1.040 41.853 40.800 0.022 0.000 1.067 175 D HN 0.680 nan 8.370 nan 0.000 0.511 176 T N 0.295 114.843 114.554 -0.011 0.000 3.107 176 T HA 0.300 4.650 4.350 0.000 0.000 0.249 176 T C 1.191 175.891 174.700 0.002 0.000 1.096 176 T CA -0.205 61.888 62.100 -0.012 0.000 1.012 176 T CB 0.167 69.031 68.868 -0.006 0.000 0.977 176 T HN 0.259 nan 8.240 nan 0.000 0.527 177 G N 1.008 109.815 108.800 0.013 0.000 2.529 177 G HA2 0.274 4.234 3.960 0.000 0.000 0.277 177 G HA3 0.274 4.234 3.960 0.000 0.000 0.277 177 G C -0.387 174.524 174.900 0.018 0.000 1.383 177 G CA -0.819 44.294 45.100 0.021 0.000 1.050 177 G HN 0.560 nan 8.290 nan 0.000 0.526 178 E N 0.400 120.615 120.200 0.025 0.000 2.652 178 E HA 0.061 4.411 4.350 0.000 0.000 0.255 178 E C -1.983 174.630 176.600 0.021 0.000 0.952 178 E CA -0.876 55.538 56.400 0.024 0.000 0.947 178 E CB 0.242 29.960 29.700 0.030 0.000 0.912 178 E HN 0.020 nan 8.360 nan 0.000 0.489 179 P HA -0.042 nan 4.420 nan 0.000 0.268 179 P C -0.131 177.182 177.300 0.021 0.000 1.205 179 P CA 0.347 63.455 63.100 0.012 0.000 0.771 179 P CB 0.568 32.273 31.700 0.008 0.000 0.858 180 M N 0.845 120.458 119.600 0.022 0.000 2.308 180 M HA 0.396 4.876 4.480 0.000 0.000 0.269 180 M C 0.683 176.998 176.300 0.025 0.000 1.040 180 M CA 0.198 55.515 55.300 0.029 0.000 1.024 180 M CB 0.133 32.754 32.600 0.034 0.000 1.465 180 M HN 0.365 nan 8.290 nan 0.000 0.517 181 G N 2.328 111.138 108.800 0.017 0.000 2.787 181 G HA2 -0.225 3.735 3.960 0.000 0.000 0.685 181 G HA3 -0.225 3.735 3.960 0.000 0.000 0.685 181 G C -0.746 174.156 174.900 0.004 0.000 1.437 181 G CA -0.354 44.751 45.100 0.008 0.000 0.872 181 G HN 0.778 nan 8.290 nan 0.000 0.566 182 R N 0.772 121.264 120.500 -0.013 0.000 2.494 182 R HA 0.430 4.770 4.340 0.000 0.000 0.291 182 R C 1.120 177.404 176.300 -0.026 0.000 0.953 182 R CA 2.033 58.117 56.100 -0.027 0.000 1.098 182 R CB -0.467 29.797 30.300 -0.060 0.000 0.911 182 R HN 2.499 nan 8.270 nan 0.000 0.407 183 G N 1.777 110.568 108.800 -0.015 0.000 2.325 183 G HA2 -0.038 3.922 3.960 0.000 0.000 0.285 183 G HA3 -0.038 3.922 3.960 0.000 0.000 0.285 183 G C -1.414 173.488 174.900 0.003 0.000 1.303 183 G CA -0.536 44.554 45.100 -0.017 0.000 0.970 183 G HN 0.589 nan 8.290 nan 0.000 0.490 184 T N 0.376 114.927 114.554 -0.005 0.000 2.912 184 T HA 0.651 5.001 4.350 0.000 0.000 0.299 184 T C -0.784 173.916 174.700 0.001 0.000 1.052 184 T CA -0.633 61.467 62.100 -0.001 0.000 0.996 184 T CB 2.015 70.867 68.868 -0.027 0.000 1.070 184 T HN 0.741 nan 8.240 nan 0.000 0.465 185 K N 2.469 122.879 120.400 0.017 0.000 2.463 185 K HA 0.615 4.935 4.320 0.000 0.000 0.255 185 K C -1.577 175.043 176.600 0.033 0.000 0.942 185 K CA -0.616 55.680 56.287 0.015 0.000 0.814 185 K CB 1.376 33.890 32.500 0.024 0.000 1.122 185 K HN 0.386 nan 8.250 nan 0.000 0.425 186 V N 6.538 126.464 119.914 0.021 0.000 2.350 186 V HA 0.363 4.483 4.120 0.000 0.000 0.276 186 V C -0.054 176.052 176.094 0.019 0.000 1.028 186 V CA -0.689 61.638 62.300 0.044 0.000 0.860 186 V CB 0.989 32.837 31.823 0.041 0.000 0.990 186 V HN 0.673 nan 8.190 nan 0.000 0.453 187 I N 6.380 126.977 120.570 0.045 0.000 2.312 187 I HA 0.380 4.550 4.170 0.000 0.000 0.290 187 I C -0.356 175.736 176.117 -0.041 0.000 1.008 187 I CA -0.238 61.050 61.300 -0.019 0.000 1.226 187 I CB 1.074 39.071 38.000 -0.005 0.000 1.371 187 I HN 0.345 nan 8.210 nan 0.000 0.468 188 L N 6.646 127.798 121.223 -0.118 0.000 2.257 188 L HA 0.349 4.689 4.340 0.000 0.000 0.290 188 L C -0.538 176.227 176.870 -0.175 0.000 1.044 188 L CA -0.699 54.066 54.840 -0.126 0.000 0.810 188 L CB 0.372 42.332 42.059 -0.165 0.000 1.193 188 L HN 0.533 nan 8.230 nan 0.000 0.425 189 H N 3.973 123.011 119.070 -0.053 0.000 2.872 189 H HA 0.322 4.878 4.556 0.000 0.000 0.273 189 H C -0.180 175.120 175.328 -0.046 0.000 1.205 189 H CA -0.338 55.697 56.048 -0.022 0.000 1.342 189 H CB 0.305 30.074 29.762 0.011 0.000 1.469 189 H HN 0.394 nan 8.280 nan 0.000 0.487 190 L N 2.922 124.151 121.223 0.010 0.000 2.456 190 L HA 0.079 4.419 4.340 0.000 0.000 0.272 190 L C 0.669 177.553 176.870 0.023 0.000 1.189 190 L CA -0.059 54.772 54.840 -0.015 0.000 0.846 190 L CB 0.411 42.465 42.059 -0.009 0.000 1.111 190 L HN 0.518 nan 8.230 nan 0.000 0.475 191 K N 1.641 122.047 120.400 0.011 0.000 2.319 191 K HA -0.015 4.305 4.320 0.000 0.000 0.265 191 K C 1.173 177.796 176.600 0.038 0.000 1.000 191 K CA -0.144 56.163 56.287 0.033 0.000 0.943 191 K CB 0.602 33.122 32.500 0.033 0.000 0.950 191 K HN 0.629 nan 8.250 nan 0.000 0.485 192 E N 1.363 121.586 120.200 0.040 0.000 2.171 192 E HA -0.275 4.075 4.350 0.000 0.000 0.197 192 E C 0.632 177.252 176.600 0.033 0.000 0.997 192 E CA 1.840 58.262 56.400 0.035 0.000 0.810 192 E CB -0.148 29.572 29.700 0.033 0.000 0.738 192 E HN 0.648 nan 8.360 nan 0.000 0.467 193 D N -0.060 120.364 120.400 0.041 0.000 2.328 193 D HA -0.063 4.577 4.640 0.000 0.000 0.221 193 D C 0.738 177.068 176.300 0.050 0.000 1.072 193 D CA 0.125 54.151 54.000 0.044 0.000 0.850 193 D CB 0.153 40.988 40.800 0.057 0.000 0.922 193 D HN 0.146 nan 8.370 nan 0.000 0.516 194 Q N 0.530 120.364 119.800 0.056 0.000 2.165 194 Q HA 0.086 4.426 4.340 0.000 0.000 0.245 194 Q C 1.147 177.193 176.000 0.077 0.000 0.841 194 Q CA 0.152 56.013 55.803 0.097 0.000 1.078 194 Q CB 0.683 29.501 28.738 0.133 0.000 1.169 194 Q HN 0.419 nan 8.270 nan 0.000 0.475 195 T N -2.591 111.974 114.554 0.018 0.000 3.113 195 T HA -0.106 4.244 4.350 0.000 0.000 0.263 195 T C 1.434 176.110 174.700 -0.040 0.000 1.143 195 T CA 0.857 62.963 62.100 0.011 0.000 1.090 195 T CB 0.009 68.882 68.868 0.009 0.000 0.922 195 T HN 0.491 nan 8.240 nan 0.000 0.521 196 E N 0.251 120.357 120.200 -0.156 0.000 2.265 196 E HA -0.206 4.144 4.350 0.000 0.000 0.196 196 E C 0.871 177.301 176.600 -0.283 0.000 0.996 196 E CA 0.906 57.146 56.400 -0.267 0.000 0.832 196 E CB -0.730 28.718 29.700 -0.421 0.000 0.756 196 E HN 0.645 nan 8.360 nan 0.000 0.491 197 Y N 0.703 121.043 120.300 0.067 0.000 2.553 197 Y HA 0.171 4.721 4.550 0.000 0.000 0.303 197 Y C 1.517 177.462 175.900 0.075 0.000 1.194 197 Y CA 0.306 58.469 58.100 0.106 0.000 1.305 197 Y CB 0.068 38.637 38.460 0.182 0.000 1.045 197 Y HN 0.049 nan 8.280 nan 0.000 0.514 198 L N -0.953 120.339 121.223 0.116 0.000 2.590 198 L HA 0.119 4.459 4.340 0.000 0.000 0.227 198 L C 0.575 177.478 176.870 0.055 0.000 1.099 198 L CA 0.121 55.009 54.840 0.080 0.000 0.872 198 L CB 0.177 42.265 42.059 0.049 0.000 1.088 198 L HN -0.059 nan 8.230 nan 0.000 0.479 199 E N 1.332 121.555 120.200 0.038 0.000 2.313 199 E HA 0.004 4.354 4.350 0.000 0.000 0.276 199 E C 0.784 177.405 176.600 0.036 0.000 1.031 199 E CA -0.078 56.335 56.400 0.023 0.000 0.857 199 E CB 1.245 30.942 29.700 -0.006 0.000 1.040 199 E HN 0.204 nan 8.360 nan 0.000 0.408 200 E N 4.432 124.651 120.200 0.032 0.000 2.070 200 E HA -0.279 4.071 4.350 0.000 0.000 0.197 200 E C 1.604 178.221 176.600 0.029 0.000 1.004 200 E CA 1.001 57.422 56.400 0.035 0.000 0.805 200 E CB -0.136 29.582 29.700 0.030 0.000 0.744 200 E HN 0.349 nan 8.360 nan 0.000 0.451 201 R N 0.973 121.485 120.500 0.019 0.000 2.081 201 R HA -0.122 4.218 4.340 0.000 0.000 0.235 201 R C 2.540 178.852 176.300 0.020 0.000 1.131 201 R CA 1.721 57.829 56.100 0.014 0.000 0.960 201 R CB -0.175 30.128 30.300 0.005 0.000 0.856 201 R HN 0.056 nan 8.270 nan 0.000 0.436 202 R N 0.893 121.406 120.500 0.021 0.000 2.081 202 R HA -0.024 4.316 4.340 0.000 0.000 0.235 202 R C 2.167 178.521 176.300 0.090 0.000 1.131 202 R CA 1.459 57.580 56.100 0.035 0.000 0.960 202 R CB -0.563 29.725 30.300 -0.020 0.000 0.856 202 R HN 0.292 nan 8.270 nan 0.000 0.436 203 I N 0.503 121.129 120.570 0.094 0.000 2.179 203 I HA -0.283 3.887 4.170 0.000 0.000 0.242 203 I C 2.112 178.257 176.117 0.047 0.000 1.088 203 I CA 1.506 62.863 61.300 0.096 0.000 1.357 203 I CB -0.304 37.745 38.000 0.082 0.000 1.051 203 I HN 0.165 nan 8.210 nan 0.000 0.409 204 K N 0.518 120.937 120.400 0.032 0.000 2.097 204 K HA -0.253 4.067 4.320 0.000 0.000 0.206 204 K C 2.055 178.656 176.600 0.001 0.000 1.049 204 K CA 1.615 57.908 56.287 0.011 0.000 0.933 204 K CB -0.235 32.270 32.500 0.008 0.000 0.717 204 K HN 0.385 nan 8.250 nan 0.000 0.442 205 E N 1.554 121.762 120.200 0.014 0.000 2.031 205 E HA -0.207 4.143 4.350 0.000 0.000 0.193 205 E C 2.095 178.698 176.600 0.005 0.000 0.994 205 E CA 1.514 57.917 56.400 0.006 0.000 0.800 205 E CB -0.131 29.583 29.700 0.022 0.000 0.752 205 E HN 0.434 nan 8.360 nan 0.000 0.447 206 I N -1.644 118.957 120.570 0.051 0.000 2.439 206 I HA -0.119 4.051 4.170 0.000 0.000 0.251 206 I C 2.117 178.253 176.117 0.033 0.000 1.139 206 I CA 0.608 61.959 61.300 0.084 0.000 1.438 206 I CB -0.266 37.816 38.000 0.138 0.000 1.085 206 I HN -0.042 nan 8.210 nan 0.000 0.427 207 V N 1.885 121.793 119.914 -0.010 0.000 2.358 207 V HA -0.233 3.887 4.120 0.000 0.000 0.246 207 V C 2.729 178.771 176.094 -0.086 0.000 1.047 207 V CA 2.270 64.546 62.300 -0.039 0.000 1.035 207 V CB -0.787 31.015 31.823 -0.035 0.000 0.658 207 V HN 0.415 nan 8.190 nan 0.000 0.452 208 K N 0.985 121.331 120.400 -0.090 0.000 2.057 208 K HA -0.173 4.147 4.320 0.000 0.000 0.206 208 K C 2.130 178.609 176.600 -0.202 0.000 1.050 208 K CA 1.692 57.899 56.287 -0.134 0.000 0.935 208 K CB -0.375 32.068 32.500 -0.094 0.000 0.715 208 K HN 0.370 nan 8.250 nan 0.000 0.439 209 K N -1.244 119.033 120.400 -0.206 0.000 2.062 209 K HA -0.112 4.208 4.320 0.000 0.000 0.205 209 K C 1.078 177.389 176.600 -0.481 0.000 1.051 209 K CA 1.631 57.703 56.287 -0.358 0.000 0.941 209 K CB -0.015 32.220 32.500 -0.441 0.000 0.719 209 K HN 0.372 nan 8.250 nan 0.000 0.440 210 H N -2.249 116.750 119.070 -0.119 0.000 3.046 210 H HA 0.245 4.801 4.556 0.000 0.000 0.262 210 H C 0.091 175.390 175.328 -0.049 0.000 1.044 210 H CA -0.031 55.981 56.048 -0.059 0.000 1.209 210 H CB 1.267 31.019 29.762 -0.017 0.000 1.507 210 H HN -0.038 nan 8.280 nan 0.000 0.507 211 S N 1.507 117.153 115.700 -0.091 0.000 2.809 211 S HA -0.017 4.453 4.470 0.000 0.000 0.248 211 S C 0.821 175.234 174.600 -0.312 0.000 1.071 211 S CA -0.393 57.797 58.200 -0.017 0.000 1.059 211 S CB 0.400 63.640 63.200 0.067 0.000 0.923 211 S HN 0.382 nan 8.310 nan 0.000 0.516 212 Q N 1.411 120.688 119.800 -0.872 0.000 2.292 212 Q HA 0.096 4.436 4.340 0.000 0.000 0.247 212 Q C -0.249 175.414 176.000 -0.561 0.000 0.911 212 Q CA -0.036 55.385 55.803 -0.637 0.000 0.948 212 Q CB -0.982 27.436 28.738 -0.532 0.000 1.093 212 Q HN 0.600 nan 8.270 nan 0.000 0.428 213 F N -2.457 117.491 119.950 -0.003 0.000 3.169 213 F HA 0.394 4.921 4.527 0.000 0.000 0.342 213 F C -0.230 175.566 175.800 -0.007 0.000 1.268 213 F CA -2.027 55.968 58.000 -0.008 0.000 0.940 213 F CB -0.598 38.398 39.000 -0.007 0.000 1.561 213 F HN -0.163 nan 8.300 nan 0.000 0.495 214 I N 2.361 123.151 120.570 0.366 0.000 2.618 214 I HA 0.235 4.405 4.170 0.000 0.000 0.284 214 I C 1.561 177.735 176.117 0.095 0.000 1.146 214 I CA 0.603 62.039 61.300 0.226 0.000 1.425 214 I CB 0.810 38.942 38.000 0.221 0.000 1.383 214 I HN 0.432 nan 8.210 nan 0.000 0.562 215 G N 6.722 115.504 108.800 -0.031 0.000 3.374 215 G HA2 0.114 4.074 3.960 0.000 0.000 0.252 215 G HA3 0.114 4.074 3.960 0.000 0.000 0.252 215 G C -0.245 174.252 174.900 -0.671 0.000 1.326 215 G CA 0.157 45.065 45.100 -0.320 0.000 1.133 215 G HN 0.522 nan 8.290 nan 0.000 0.528 216 Y N -1.638 118.693 120.300 0.052 0.000 2.571 216 Y HA 0.403 4.953 4.550 -0.000 0.000 0.341 216 Y C -2.393 173.543 175.900 0.059 0.000 1.076 216 Y CA -2.531 55.601 58.100 0.054 0.000 1.029 216 Y CB 1.535 40.029 38.460 0.056 0.000 1.308 216 Y HN -0.103 nan 8.280 nan 0.000 0.461 217 P HA 0.267 nan 4.420 nan 0.000 0.267 217 P C -0.889 176.492 177.300 0.134 0.000 1.205 217 P CA 0.342 63.534 63.100 0.153 0.000 0.765 217 P CB 0.498 32.294 31.700 0.160 0.000 0.828 218 I N 2.490 123.107 120.570 0.078 0.000 2.406 218 I HA 0.317 4.487 4.170 0.000 0.000 0.290 218 I C -0.121 176.009 176.117 0.022 0.000 0.999 218 I CA -0.292 61.031 61.300 0.037 0.000 1.124 218 I CB 2.002 40.021 38.000 0.031 0.000 1.289 218 I HN 0.191 nan 8.210 nan 0.000 0.441 219 T N 6.573 121.125 114.554 -0.002 0.000 2.848 219 T HA 0.454 4.804 4.350 0.000 0.000 0.285 219 T C -0.737 173.998 174.700 0.058 0.000 0.995 219 T CA -0.460 61.677 62.100 0.062 0.000 0.970 219 T CB 2.014 70.970 68.868 0.146 0.000 0.976 219 T HN 0.249 nan 8.240 nan 0.000 0.441 220 L N 4.059 125.350 121.223 0.114 0.000 2.272 220 L HA 0.620 4.960 4.340 0.000 0.000 0.289 220 L C -1.457 175.596 176.870 0.304 0.000 1.032 220 L CA -0.575 54.331 54.840 0.111 0.000 0.810 220 L CB -0.062 42.037 42.059 0.065 0.000 1.205 220 L HN 0.435 nan 8.230 nan 0.000 0.422 221 F N 5.661 125.599 119.950 -0.020 0.000 2.404 221 F HA 0.448 4.976 4.527 0.000 0.000 0.358 221 F C 0.172 175.968 175.800 -0.006 0.000 1.120 221 F CA -1.064 56.927 58.000 -0.016 0.000 1.144 221 F CB 1.263 40.252 39.000 -0.018 0.000 1.133 221 F HN 0.304 nan 8.300 nan 0.000 0.495 222 V N 1.311 121.320 119.914 0.158 0.000 2.384 222 V HA 0.521 4.641 4.120 0.000 0.000 0.287 222 V C 0.037 176.168 176.094 0.062 0.000 1.020 222 V CA -1.140 61.215 62.300 0.092 0.000 0.850 222 V CB 0.842 32.702 31.823 0.062 0.000 0.987 222 V HN 0.691 nan 8.190 nan 0.000 0.436 223 E N 0.000 120.235 120.200 0.059 0.000 2.725 223 E HA 0.000 4.350 4.350 0.000 0.000 0.291 223 E CA 0.000 56.424 56.400 0.040 0.000 0.976 223 E CB 0.000 29.724 29.700 0.040 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440