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 1qbl_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FWSTPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.371 176.300 0.118 0.000 2.045 1 D CA 0.000 54.078 54.000 0.131 0.000 0.868 1 D CB 0.000 40.860 40.800 0.100 0.000 0.688 2 I N 2.188 122.846 120.570 0.146 0.000 2.412 2 I HA 0.221 4.503 4.170 0.188 0.000 0.296 2 I C -0.039 176.169 176.117 0.151 0.000 0.987 2 I CA -0.535 60.789 61.300 0.039 0.000 1.180 2 I CB 1.713 39.561 38.000 -0.252 0.000 1.340 2 I HN -0.162 nan 8.210 nan 0.000 0.455 3 Q N 6.233 126.088 119.800 0.092 0.000 2.297 3 Q HA 0.620 5.073 4.340 0.188 0.000 0.268 3 Q C -1.013 175.049 176.000 0.104 0.000 1.045 3 Q CA -0.947 54.933 55.803 0.129 0.000 0.861 3 Q CB 2.624 31.421 28.738 0.097 0.000 1.344 3 Q HN 0.430 nan 8.270 nan 0.000 0.452 4 M N 1.305 120.983 119.600 0.130 0.000 2.383 4 M HA 0.393 4.986 4.480 0.188 0.000 0.325 4 M C -0.718 175.649 176.300 0.112 0.000 1.092 4 M CA -0.458 54.906 55.300 0.106 0.000 0.961 4 M CB 1.650 34.312 32.600 0.103 0.000 1.672 4 M HN 0.424 nan 8.290 nan 0.000 0.438 5 T N 2.337 116.952 114.554 0.102 0.000 2.874 5 T HA 0.379 4.841 4.350 0.188 0.000 0.321 5 T C -0.086 174.690 174.700 0.127 0.000 1.075 5 T CA -0.470 61.692 62.100 0.103 0.000 0.966 5 T CB 0.970 69.885 68.868 0.079 0.000 1.001 5 T HN 0.562 nan 8.240 nan 0.000 0.476 6 Q N 2.041 121.929 119.800 0.146 0.000 2.259 6 Q HA 0.602 5.054 4.340 0.188 0.000 0.249 6 Q C -0.795 175.290 176.000 0.143 0.000 0.914 6 Q CA -0.291 55.623 55.803 0.185 0.000 0.904 6 Q CB 0.768 29.637 28.738 0.219 0.000 1.213 6 Q HN 0.574 nan 8.270 nan 0.000 0.428 7 S N 3.584 119.371 115.700 0.146 0.000 2.536 7 S HA 0.562 5.144 4.470 0.188 0.000 0.271 7 S C -2.702 171.944 174.600 0.077 0.000 1.134 7 S CA -1.017 57.239 58.200 0.093 0.000 0.897 7 S CB 1.922 65.166 63.200 0.073 0.000 1.094 7 S HN 0.531 nan 8.310 nan 0.000 0.473 8 P HA 0.447 nan 4.420 nan 0.000 0.282 8 P C 0.063 177.389 177.300 0.043 0.000 1.259 8 P CA -0.573 62.551 63.100 0.039 0.000 0.826 8 P CB 0.668 32.382 31.700 0.024 0.000 1.064 9 A N 0.562 123.400 122.820 0.031 0.000 2.019 9 A HA 0.009 4.442 4.320 0.188 0.000 0.219 9 A C 1.082 178.674 177.584 0.015 0.000 1.164 9 A CA 1.647 53.697 52.037 0.021 0.000 0.644 9 A CB -0.654 18.350 19.000 0.007 0.000 0.805 9 A HN 0.506 nan 8.150 nan 0.000 0.449 10 S N -1.373 114.337 115.700 0.017 0.000 2.575 10 S HA 0.636 5.218 4.470 0.188 0.000 0.278 10 S C -1.354 173.272 174.600 0.044 0.000 1.139 10 S CA -0.543 57.674 58.200 0.028 0.000 0.954 10 S CB 0.936 64.132 63.200 -0.006 0.000 1.054 10 S HN 0.322 nan 8.310 nan 0.000 0.483 11 L N 3.769 125.039 121.223 0.078 0.000 2.381 11 L HA 0.593 5.046 4.340 0.188 0.000 0.274 11 L C -0.724 176.234 176.870 0.147 0.000 0.988 11 L CA -0.376 54.514 54.840 0.083 0.000 0.824 11 L CB 2.188 44.279 42.059 0.053 0.000 1.263 11 L HN 0.712 nan 8.230 nan 0.000 0.410 12 S N 3.370 119.160 115.700 0.151 0.000 2.429 12 S HA 0.856 5.438 4.470 0.188 0.000 0.302 12 S C -0.199 174.523 174.600 0.204 0.000 1.115 12 S CA -0.573 57.762 58.200 0.225 0.000 1.095 12 S CB 1.752 65.097 63.200 0.241 0.000 0.987 12 S HN 0.705 nan 8.310 nan 0.000 0.474 13 A N 2.616 125.609 122.820 0.288 0.000 2.552 13 A HA 0.932 5.365 4.320 0.188 0.000 0.288 13 A C -0.493 177.277 177.584 0.309 0.000 1.193 13 A CA -0.794 51.382 52.037 0.232 0.000 0.713 13 A CB 1.291 20.374 19.000 0.138 0.000 1.305 13 A HN 0.631 nan 8.150 nan 0.000 0.424 14 S N -1.129 114.703 115.700 0.219 0.000 2.677 14 S HA 0.593 5.176 4.470 0.188 0.000 0.304 14 S C -0.474 174.252 174.600 0.210 0.000 1.108 14 S CA -0.565 57.758 58.200 0.205 0.000 0.944 14 S CB 1.641 64.895 63.200 0.091 0.000 1.127 14 S HN 0.737 nan 8.310 nan 0.000 0.511 15 V N 2.001 122.032 119.914 0.194 0.000 2.529 15 V HA 0.435 4.667 4.120 0.188 0.000 0.292 15 V C 1.386 177.512 176.094 0.053 0.000 1.028 15 V CA 1.720 64.104 62.300 0.140 0.000 1.074 15 V CB -0.041 31.862 31.823 0.133 0.000 0.958 15 V HN 1.309 nan 8.190 nan 0.000 0.481 16 G N 3.813 112.618 108.800 0.008 0.000 2.254 16 G HA2 -0.178 3.894 3.960 0.188 0.000 0.225 16 G HA3 -0.178 3.894 3.960 0.188 0.000 0.225 16 G C 0.174 175.052 174.900 -0.037 0.000 1.003 16 G CA 0.060 45.150 45.100 -0.017 0.000 0.622 16 G HN 0.615 nan 8.290 nan 0.000 0.507 17 E N 0.890 121.071 120.200 -0.030 0.000 2.392 17 E HA 0.468 4.931 4.350 0.188 0.000 0.256 17 E C 0.010 176.555 176.600 -0.092 0.000 1.145 17 E CA 0.434 56.807 56.400 -0.045 0.000 0.929 17 E CB 0.498 30.186 29.700 -0.021 0.000 0.998 17 E HN 0.162 nan 8.360 nan 0.000 0.442 18 T N 0.953 115.450 114.554 -0.095 0.000 2.907 18 T HA 0.455 4.918 4.350 0.188 0.000 0.284 18 T C -0.781 173.835 174.700 -0.139 0.000 1.004 18 T CA -0.537 61.484 62.100 -0.132 0.000 1.063 18 T CB 1.281 70.082 68.868 -0.112 0.000 0.992 18 T HN 0.110 nan 8.240 nan 0.000 0.483 19 V N 2.350 122.149 119.914 -0.190 0.000 3.087 19 V HA 0.792 5.025 4.120 0.188 0.000 0.306 19 V C -0.875 175.087 176.094 -0.220 0.000 1.187 19 V CA -0.681 61.509 62.300 -0.184 0.000 0.999 19 V CB 2.790 34.496 31.823 -0.196 0.000 1.049 19 V HN 1.131 nan 8.190 nan 0.000 0.431 20 T N 2.425 116.871 114.554 -0.181 0.000 2.916 20 T HA 0.805 5.268 4.350 0.188 0.000 0.298 20 T C -1.115 173.480 174.700 -0.174 0.000 1.031 20 T CA -0.498 61.483 62.100 -0.198 0.000 0.993 20 T CB 1.595 70.380 68.868 -0.139 0.000 1.045 20 T HN 0.333 nan 8.240 nan 0.000 0.454 21 I N 2.852 123.278 120.570 -0.240 0.000 2.433 21 I HA 0.603 4.886 4.170 0.188 0.000 0.292 21 I C 0.576 176.656 176.117 -0.062 0.000 1.001 21 I CA -0.326 60.882 61.300 -0.153 0.000 1.119 21 I CB 2.393 40.258 38.000 -0.224 0.000 1.289 21 I HN 1.005 nan 8.210 nan 0.000 0.438 22 T N 2.740 117.369 114.554 0.125 0.000 2.908 22 T HA 0.717 5.180 4.350 0.188 0.000 0.290 22 T C -0.988 173.945 174.700 0.387 0.000 1.034 22 T CA -0.556 61.697 62.100 0.256 0.000 1.010 22 T CB 1.462 70.413 68.868 0.139 0.000 1.068 22 T HN 0.590 nan 8.240 nan 0.000 0.481 23 c N 3.145 122.012 118.600 0.445 0.000 2.446 23 c HA 0.722 5.405 4.570 0.188 0.000 0.329 23 c C -0.116 174.127 174.090 0.254 0.000 1.166 23 c CA -0.962 55.550 56.329 0.305 0.000 1.341 23 c CB 0.815 43.431 42.510 0.176 0.000 1.970 23 c HN 1.123 nan 8.230 nan 0.000 0.452 24 R N 2.761 123.360 120.500 0.165 0.000 2.343 24 R HA 0.780 5.233 4.340 0.188 0.000 0.320 24 R C -0.349 176.003 176.300 0.087 0.000 0.956 24 R CA -0.153 56.024 56.100 0.128 0.000 0.836 24 R CB 1.089 31.433 30.300 0.073 0.000 1.151 24 R HN 0.693 nan 8.270 nan 0.000 0.450 25 A N 2.445 125.312 122.820 0.078 0.000 2.388 25 A HA 0.174 4.607 4.320 0.188 0.000 0.257 25 A C 1.050 178.617 177.584 -0.030 0.000 1.095 25 A CA -0.245 51.787 52.037 -0.009 0.000 0.791 25 A CB 0.622 19.573 19.000 -0.082 0.000 1.029 25 A HN 0.977 nan 8.150 nan 0.000 0.489 26 S N 1.383 117.063 115.700 -0.033 0.000 2.660 26 S HA 0.378 4.961 4.470 0.188 0.000 0.223 26 S C 0.749 175.317 174.600 -0.054 0.000 0.963 26 S CA 0.370 58.555 58.200 -0.025 0.000 0.932 26 S CB -0.503 62.698 63.200 0.003 0.000 0.775 26 S HN 1.612 nan 8.310 nan 0.000 0.531 27 G N 0.557 109.295 108.800 -0.104 0.000 2.687 27 G HA2 0.416 4.488 3.960 0.188 0.000 0.291 27 G HA3 0.416 4.488 3.960 0.188 0.000 0.291 27 G C -1.809 172.945 174.900 -0.243 0.000 1.420 27 G CA -0.908 44.108 45.100 -0.140 0.000 0.796 27 G HN 0.122 nan 8.290 nan 0.000 0.485 28 N N 0.292 118.783 118.700 -0.347 0.000 2.444 28 N HA 0.206 5.059 4.740 0.188 0.000 0.271 28 N C 1.137 176.076 175.510 -0.952 0.000 1.069 28 N CA -0.482 52.221 53.050 -0.578 0.000 0.965 28 N CB 1.056 39.146 38.487 -0.663 0.000 1.092 28 N HN 0.511 nan 8.380 nan 0.000 0.476 29 I N 0.042 120.128 120.570 -0.807 0.000 4.018 29 I HA 0.217 4.499 4.170 0.188 0.000 0.337 29 I C -0.205 175.481 176.117 -0.718 0.000 1.327 29 I CA -0.331 60.461 61.300 -0.847 0.000 1.100 29 I CB -0.207 37.545 38.000 -0.413 0.000 1.025 29 I HN 0.435 nan 8.210 nan 0.000 0.396 30 H N 2.307 121.029 119.070 -0.580 0.000 2.692 30 H HA -0.188 4.486 4.556 0.198 0.000 0.316 30 H C 0.115 175.456 175.328 0.023 0.000 1.176 30 H CA 0.900 56.754 56.048 -0.324 0.000 1.142 30 H CB -1.835 27.600 29.762 -0.544 0.000 1.475 30 H HN 0.737 nan 8.280 nan 0.000 0.423 31 N N -2.547 116.235 118.700 0.137 0.000 2.778 31 N HA -0.230 4.622 4.740 0.188 0.000 0.249 31 N C -0.636 174.859 175.510 -0.025 0.000 1.069 31 N CA 1.176 54.330 53.050 0.173 0.000 0.831 31 N CB -1.481 37.130 38.487 0.207 0.000 1.142 31 N HN 0.472 nan 8.380 nan 0.000 0.573 32 Y N 0.708 120.764 120.300 -0.405 0.000 2.623 32 Y HA 0.365 4.951 4.550 0.061 0.000 0.341 32 Y C 0.591 175.766 175.900 -1.210 0.000 1.292 32 Y CA -0.193 57.303 58.100 -1.005 0.000 1.840 32 Y CB 0.156 38.142 38.460 -0.790 0.000 1.865 32 Y HN 0.137 nan 8.280 nan 0.000 0.440 33 L N 1.364 122.173 121.223 -0.690 0.000 2.408 33 L HA 0.889 5.341 4.340 0.188 0.000 0.268 33 L C -1.075 175.716 176.870 -0.131 0.000 0.986 33 L CA -0.590 53.948 54.840 -0.503 0.000 0.820 33 L CB 1.894 43.432 42.059 -0.868 0.000 1.303 33 L HN 0.307 nan 8.230 nan 0.000 0.411 34 A N 3.643 126.411 122.820 -0.087 0.000 2.423 34 A HA 0.790 5.223 4.320 0.188 0.000 0.304 34 A C -2.232 175.195 177.584 -0.261 0.000 1.104 34 A CA -0.504 51.522 52.037 -0.018 0.000 0.757 34 A CB 1.267 20.323 19.000 0.092 0.000 1.313 34 A HN 0.742 nan 8.150 nan 0.000 0.423 35 W N 0.182 121.478 121.300 -0.006 0.000 2.656 35 W HA 0.641 5.417 4.660 0.192 0.000 0.327 35 W C -1.222 175.264 176.519 -0.054 0.000 1.041 35 W CA -0.009 57.393 57.345 0.095 0.000 1.229 35 W CB 1.606 31.144 29.460 0.129 0.000 1.397 35 W HN 0.624 nan 8.180 nan 0.000 0.479 36 Y N 1.522 122.140 120.300 0.530 0.000 2.468 36 Y HA 0.388 5.048 4.550 0.183 0.000 0.342 36 Y C 0.097 176.201 175.900 0.340 0.000 1.021 36 Y CA -1.127 57.200 58.100 0.378 0.000 1.079 36 Y CB 2.092 40.761 38.460 0.348 0.000 1.226 36 Y HN 0.284 nan 8.280 nan 0.000 0.460 37 Q N 2.650 122.626 119.800 0.294 0.000 2.337 37 Q HA 0.387 4.839 4.340 0.188 0.000 0.266 37 Q C -1.551 174.455 176.000 0.010 0.000 1.023 37 Q CA -0.878 54.902 55.803 -0.037 0.000 0.829 37 Q CB 1.805 30.493 28.738 -0.084 0.000 1.306 37 Q HN 0.780 nan 8.270 nan 0.000 0.449 38 Q N 3.717 123.473 119.800 -0.074 0.000 2.303 38 Q HA 0.301 4.754 4.340 0.188 0.000 0.267 38 Q C -1.190 174.797 176.000 -0.022 0.000 1.011 38 Q CA -0.798 55.016 55.803 0.018 0.000 0.740 38 Q CB 1.163 29.979 28.738 0.129 0.000 1.250 38 Q HN 0.434 nan 8.270 nan 0.000 0.458 39 K N 1.753 122.150 120.400 -0.006 0.000 2.138 39 K HA 0.137 4.569 4.320 0.188 0.000 0.251 39 K C -0.205 176.416 176.600 0.035 0.000 1.015 39 K CA -0.466 55.831 56.287 0.016 0.000 0.917 39 K CB 0.580 33.096 32.500 0.028 0.000 1.021 39 K HN 0.597 nan 8.250 nan 0.000 0.485 40 Q N 0.134 119.964 119.800 0.049 0.000 2.239 40 Q HA 0.163 4.616 4.340 0.188 0.000 0.286 40 Q C 0.626 176.649 176.000 0.038 0.000 1.102 40 Q CA 1.604 57.438 55.803 0.051 0.000 0.936 40 Q CB -0.353 28.419 28.738 0.056 0.000 1.127 40 Q HN 0.790 nan 8.270 nan 0.000 0.380 41 G N 3.097 111.917 108.800 0.033 0.000 2.153 41 G HA2 -0.312 3.761 3.960 0.188 0.000 0.252 41 G HA3 -0.312 3.761 3.960 0.188 0.000 0.252 41 G C -0.140 174.769 174.900 0.014 0.000 0.994 41 G CA 0.596 45.709 45.100 0.022 0.000 0.698 41 G HN 0.521 nan 8.290 nan 0.000 0.521 42 K N -0.333 120.075 120.400 0.013 0.000 2.346 42 K HA 0.683 5.115 4.320 0.188 0.000 0.238 42 K C 0.185 176.783 176.600 -0.004 0.000 1.039 42 K CA -0.610 55.681 56.287 0.007 0.000 0.861 42 K CB 1.416 33.925 32.500 0.015 0.000 1.278 42 K HN 0.092 nan 8.250 nan 0.000 0.460 43 S N 1.816 117.511 115.700 -0.007 0.000 2.603 43 S HA 0.269 4.852 4.470 0.188 0.000 0.268 43 S C -2.347 172.249 174.600 -0.006 0.000 1.317 43 S CA -0.988 57.198 58.200 -0.022 0.000 1.012 43 S CB 0.526 63.716 63.200 -0.016 0.000 0.926 43 S HN 0.317 nan 8.310 nan 0.000 0.539 44 P HA 0.172 nan 4.420 nan 0.000 0.272 44 P C -0.798 176.589 177.300 0.145 0.000 1.223 44 P CA -0.187 62.931 63.100 0.031 0.000 0.784 44 P CB 0.393 32.015 31.700 -0.130 0.000 0.923 45 Q N 1.863 121.809 119.800 0.243 0.000 2.347 45 Q HA 0.410 4.862 4.340 0.188 0.000 0.271 45 Q C -1.347 174.808 176.000 0.258 0.000 1.064 45 Q CA -1.080 54.853 55.803 0.215 0.000 0.800 45 Q CB 1.577 30.369 28.738 0.090 0.000 1.304 45 Q HN 0.266 nan 8.270 nan 0.000 0.438 46 L N 4.360 125.669 121.223 0.143 0.000 2.455 46 L HA 0.092 4.545 4.340 0.188 0.000 0.272 46 L C -0.178 176.642 176.870 -0.083 0.000 1.174 46 L CA 0.678 55.416 54.840 -0.171 0.000 0.869 46 L CB 0.404 42.370 42.059 -0.154 0.000 1.130 46 L HN 0.902 nan 8.230 nan 0.000 0.474 47 L N 4.311 125.481 121.223 -0.088 0.000 2.356 47 L HA 0.300 4.752 4.340 0.188 0.000 0.193 47 L C -0.296 176.579 176.870 0.008 0.000 1.087 47 L CA 0.133 54.937 54.840 -0.060 0.000 0.817 47 L CB 0.379 42.439 42.059 0.003 0.000 1.035 47 L HN 0.376 nan 8.230 nan 0.000 0.482 48 V N -0.543 119.435 119.914 0.107 0.000 2.709 48 V HA 0.326 4.559 4.120 0.188 0.000 0.308 48 V C -1.338 174.861 176.094 0.175 0.000 1.062 48 V CA -0.749 61.634 62.300 0.139 0.000 0.901 48 V CB 1.733 33.706 31.823 0.249 0.000 1.003 48 V HN 0.225 nan 8.190 nan 0.000 0.425 49 Y N 1.822 122.156 120.300 0.057 0.000 2.536 49 Y HA 0.657 5.316 4.550 0.182 0.000 0.347 49 Y C 0.356 176.330 175.900 0.122 0.000 1.000 49 Y CA -1.427 56.713 58.100 0.067 0.000 1.051 49 Y CB 1.256 39.696 38.460 -0.034 0.000 1.259 49 Y HN 0.550 nan 8.280 nan 0.000 0.468 50 N N 1.266 120.182 118.700 0.360 0.000 2.735 50 N HA -0.302 4.551 4.740 0.188 0.000 0.248 50 N C 0.859 176.410 175.510 0.067 0.000 1.083 50 N CA 1.272 54.417 53.050 0.159 0.000 0.703 50 N CB -1.073 37.501 38.487 0.145 0.000 1.005 50 N HN 1.583 nan 8.380 nan 0.000 0.550 51 A N -0.884 121.992 122.820 0.093 0.000 2.617 51 A HA -0.379 4.054 4.320 0.188 0.000 0.236 51 A C 1.413 179.114 177.584 0.196 0.000 0.514 51 A CA 2.543 54.698 52.037 0.197 0.000 1.126 51 A CB -1.335 17.841 19.000 0.294 0.000 1.393 51 A HN 0.719 nan 8.150 nan 0.000 0.693 52 K N -1.741 118.700 120.400 0.070 0.000 2.481 52 K HA 0.289 4.722 4.320 0.188 0.000 0.210 52 K C -0.155 176.392 176.600 -0.088 0.000 1.161 52 K CA 0.682 56.981 56.287 0.021 0.000 1.023 52 K CB 0.409 32.924 32.500 0.025 0.000 0.971 52 K HN 0.354 nan 8.250 nan 0.000 0.577 53 T N 2.902 117.305 114.554 -0.252 0.000 2.749 53 T HA 0.284 4.746 4.350 0.188 0.000 0.295 53 T C -0.257 174.190 174.700 -0.421 0.000 0.936 53 T CA -0.561 61.283 62.100 -0.426 0.000 1.060 53 T CB 0.812 69.198 68.868 -0.803 0.000 0.904 53 T HN -0.048 nan 8.240 nan 0.000 0.500 54 L N 3.278 124.389 121.223 -0.186 0.000 2.453 54 L HA 0.413 4.865 4.340 0.188 0.000 0.272 54 L C 0.949 177.810 176.870 -0.015 0.000 1.182 54 L CA 0.195 54.993 54.840 -0.070 0.000 0.858 54 L CB -0.206 41.848 42.059 -0.009 0.000 1.120 54 L HN 0.816 nan 8.230 nan 0.000 0.474 55 A N 2.442 125.302 122.820 0.068 0.000 2.280 55 A HA 0.305 4.738 4.320 0.188 0.000 0.268 55 A C -0.153 177.482 177.584 0.086 0.000 1.111 55 A CA -0.685 51.454 52.037 0.170 0.000 0.814 55 A CB -0.002 19.072 19.000 0.124 0.000 1.093 55 A HN 0.711 nan 8.150 nan 0.000 0.498 56 D N 0.015 120.465 120.400 0.082 0.000 2.488 56 D HA 0.367 5.120 4.640 0.188 0.000 0.238 56 D C 1.339 177.652 176.300 0.022 0.000 1.138 56 D CA 1.982 56.010 54.000 0.047 0.000 0.873 56 D CB 0.235 41.055 40.800 0.034 0.000 1.183 56 D HN 1.133 nan 8.370 nan 0.000 0.458 57 G N 1.238 110.050 108.800 0.019 0.000 2.166 57 G HA2 -0.265 3.808 3.960 0.188 0.000 0.260 57 G HA3 -0.265 3.808 3.960 0.188 0.000 0.260 57 G C 0.291 175.188 174.900 -0.005 0.000 0.986 57 G CA 0.329 45.435 45.100 0.011 0.000 0.683 57 G HN 0.491 nan 8.290 nan 0.000 0.527 58 V N 3.036 122.939 119.914 -0.019 0.000 2.432 58 V HA 0.407 4.639 4.120 0.188 0.000 0.271 58 V C -0.499 175.609 176.094 0.023 0.000 1.046 58 V CA -1.244 61.015 62.300 -0.069 0.000 0.945 58 V CB 1.177 32.925 31.823 -0.126 0.000 0.992 58 V HN 0.305 nan 8.190 nan 0.000 0.471 59 P HA 0.146 nan 4.420 nan 0.000 0.271 59 P C 0.685 178.110 177.300 0.208 0.000 1.244 59 P CA -0.214 62.986 63.100 0.167 0.000 0.793 59 P CB 0.763 32.589 31.700 0.211 0.000 0.984 60 S N -0.275 115.498 115.700 0.123 0.000 2.489 60 S HA -0.076 4.507 4.470 0.188 0.000 0.228 60 S C 1.641 176.269 174.600 0.046 0.000 0.995 60 S CA 0.503 58.750 58.200 0.079 0.000 0.934 60 S CB -0.511 62.711 63.200 0.036 0.000 0.771 60 S HN 0.559 nan 8.310 nan 0.000 0.522 61 R N 0.074 120.584 120.500 0.016 0.000 2.328 61 R HA 0.049 4.502 4.340 0.188 0.000 0.207 61 R C -0.391 175.723 176.300 -0.309 0.000 1.056 61 R CA 0.586 56.597 56.100 -0.148 0.000 1.016 61 R CB -0.489 29.685 30.300 -0.209 0.000 0.872 61 R HN 0.214 nan 8.270 nan 0.000 0.471 62 F N 1.552 121.460 119.950 -0.071 0.000 2.399 62 F HA 0.363 5.003 4.527 0.188 0.000 0.334 62 F C 0.286 176.032 175.800 -0.089 0.000 1.097 62 F CA -0.256 57.688 58.000 -0.094 0.000 1.076 62 F CB 1.885 40.849 39.000 -0.060 0.000 1.162 62 F HN 0.086 nan 8.300 nan 0.000 0.495 63 S N 1.046 116.768 115.700 0.037 0.000 2.548 63 S HA 0.748 5.331 4.470 0.188 0.000 0.278 63 S C -0.899 173.678 174.600 -0.039 0.000 1.150 63 S CA -0.902 57.298 58.200 -0.000 0.000 0.907 63 S CB 1.141 64.321 63.200 -0.035 0.000 1.108 63 S HN 0.974 nan 8.310 nan 0.000 0.459 64 G N 0.867 109.677 108.800 0.016 0.000 2.448 64 G HA2 0.806 4.878 3.960 0.188 0.000 0.324 64 G HA3 0.806 4.878 3.960 0.188 0.000 0.324 64 G C -0.450 174.514 174.900 0.106 0.000 1.203 64 G CA -0.365 44.776 45.100 0.067 0.000 0.954 64 G HN 1.695 nan 8.290 nan 0.000 0.480 65 S N -0.617 115.175 115.700 0.154 0.000 2.752 65 S HA 0.955 5.537 4.470 0.188 0.000 0.284 65 S C 0.119 174.793 174.600 0.123 0.000 1.189 65 S CA 0.197 58.463 58.200 0.110 0.000 0.835 65 S CB 1.490 64.705 63.200 0.025 0.000 1.192 65 S HN 2.622 nan 8.310 nan 0.000 0.506 66 G N -0.050 108.734 108.800 -0.027 0.000 2.409 66 G HA2 0.450 4.523 3.960 0.188 0.000 0.421 66 G HA3 0.450 4.523 3.960 0.188 0.000 0.421 66 G C -0.468 174.222 174.900 -0.350 0.000 1.259 66 G CA 0.256 45.196 45.100 -0.266 0.000 1.011 66 G HN 2.525 nan 8.290 nan 0.000 0.497 67 S N -2.320 112.957 115.700 -0.705 0.000 2.645 67 S HA 0.799 5.382 4.470 0.188 0.000 0.268 67 S C 1.248 175.570 174.600 -0.463 0.000 1.110 67 S CA 0.665 58.608 58.200 -0.429 0.000 0.823 67 S CB 1.023 64.126 63.200 -0.162 0.000 1.091 67 S HN 3.078 nan 8.310 nan 0.000 0.466 68 G N 1.544 110.207 108.800 -0.229 0.000 3.729 68 G HA2 -0.381 3.692 3.960 0.188 0.000 0.327 68 G HA3 -0.381 3.692 3.960 0.188 0.000 0.327 68 G C 1.004 175.805 174.900 -0.165 0.000 1.293 68 G CA 2.057 47.000 45.100 -0.261 0.000 1.011 68 G HN 2.333 nan 8.290 nan 0.000 0.673 69 T N -2.595 111.851 114.554 -0.180 0.000 2.969 69 T HA 0.513 4.976 4.350 0.188 0.000 0.258 69 T C 0.732 175.419 174.700 -0.022 0.000 0.962 69 T CA 1.240 63.321 62.100 -0.032 0.000 0.903 69 T CB 0.773 69.599 68.868 -0.070 0.000 1.177 69 T HN 0.667 nan 8.240 nan 0.000 0.511 70 Q N 0.587 120.215 119.800 -0.287 0.000 2.348 70 Q HA 0.584 5.036 4.340 0.188 0.000 0.265 70 Q C -1.886 173.867 176.000 -0.412 0.000 0.998 70 Q CA -0.873 54.822 55.803 -0.180 0.000 0.831 70 Q CB 1.045 29.713 28.738 -0.117 0.000 1.251 70 Q HN 0.483 nan 8.270 nan 0.000 0.456 71 Y N 0.168 120.531 120.300 0.106 0.000 2.524 71 Y HA 0.612 5.275 4.550 0.188 0.000 0.344 71 Y C -0.187 175.889 175.900 0.294 0.000 1.012 71 Y CA -0.839 57.383 58.100 0.202 0.000 1.068 71 Y CB 2.600 41.211 38.460 0.251 0.000 1.249 71 Y HN 0.418 nan 8.280 nan 0.000 0.468 72 S N 2.065 117.990 115.700 0.376 0.000 2.547 72 S HA 0.539 5.122 4.470 0.188 0.000 0.281 72 S C -1.858 172.669 174.600 -0.121 0.000 1.118 72 S CA -0.629 57.648 58.200 0.128 0.000 0.947 72 S CB 1.773 64.981 63.200 0.014 0.000 1.053 72 S HN 0.519 nan 8.310 nan 0.000 0.482 73 L N 3.341 124.221 121.223 -0.572 0.000 2.287 73 L HA 0.662 5.115 4.340 0.188 0.000 0.287 73 L C -0.514 176.064 176.870 -0.488 0.000 1.022 73 L CA -0.013 54.330 54.840 -0.828 0.000 0.814 73 L CB 0.820 41.941 42.059 -1.563 0.000 1.217 73 L HN 0.632 nan 8.230 nan 0.000 0.420 74 K N 5.417 125.613 120.400 -0.341 0.000 2.259 74 K HA 0.674 5.106 4.320 0.188 0.000 0.252 74 K C -1.450 174.923 176.600 -0.378 0.000 0.936 74 K CA -0.627 55.477 56.287 -0.305 0.000 0.810 74 K CB 1.318 33.692 32.500 -0.209 0.000 1.143 74 K HN 0.723 nan 8.250 nan 0.000 0.427 75 I N 4.010 124.311 120.570 -0.448 0.000 2.437 75 I HA 0.128 4.411 4.170 0.188 0.000 0.279 75 I C 0.631 176.497 176.117 -0.417 0.000 1.028 75 I CA -0.740 60.181 61.300 -0.631 0.000 1.142 75 I CB 1.435 38.966 38.000 -0.781 0.000 1.266 75 I HN 0.739 nan 8.210 nan 0.000 0.461 76 N N 3.440 121.931 118.700 -0.348 0.000 2.013 76 N HA -0.172 4.681 4.740 0.188 0.000 0.195 76 N C 0.881 176.278 175.510 -0.189 0.000 1.051 76 N CA 1.582 54.498 53.050 -0.223 0.000 0.851 76 N CB 0.259 38.643 38.487 -0.171 0.000 1.044 76 N HN 0.494 nan 8.380 nan 0.000 0.422 77 S N 0.274 115.860 115.700 -0.190 0.000 2.426 77 S HA 0.314 4.897 4.470 0.188 0.000 0.236 77 S C -0.588 173.921 174.600 -0.152 0.000 1.368 77 S CA -0.722 57.397 58.200 -0.135 0.000 1.154 77 S CB -0.713 62.433 63.200 -0.089 0.000 1.037 77 S HN 0.304 nan 8.310 nan 0.000 0.481 78 L N 4.550 125.669 121.223 -0.175 0.000 2.737 78 L HA -0.012 4.441 4.340 0.188 0.000 0.279 78 L C 0.510 177.316 176.870 -0.106 0.000 1.200 78 L CA 0.346 55.065 54.840 -0.202 0.000 0.952 78 L CB 0.141 42.070 42.059 -0.216 0.000 1.240 78 L HN 0.560 nan 8.230 nan 0.000 0.486 79 Q N 5.423 125.166 119.800 -0.094 0.000 2.226 79 Q HA 0.273 4.726 4.340 0.188 0.000 0.256 79 Q C -1.523 174.515 176.000 0.062 0.000 0.962 79 Q CA -2.113 53.694 55.803 0.005 0.000 0.887 79 Q CB 0.980 29.734 28.738 0.027 0.000 1.282 79 Q HN 0.265 nan 8.270 nan 0.000 0.449 80 P HA -0.213 nan 4.420 nan 0.000 0.217 80 P C 0.782 178.252 177.300 0.283 0.000 1.148 80 P CA 1.447 64.714 63.100 0.280 0.000 0.834 80 P CB 0.337 32.141 31.700 0.173 0.000 0.783 81 E N -1.282 119.021 120.200 0.171 0.000 2.502 81 E HA -0.086 4.377 4.350 0.188 0.000 0.194 81 E C 0.474 177.173 176.600 0.166 0.000 1.062 81 E CA 0.695 57.191 56.400 0.161 0.000 0.867 81 E CB -0.563 29.212 29.700 0.124 0.000 0.888 81 E HN 0.267 nan 8.360 nan 0.000 0.510 82 D N 0.584 121.047 120.400 0.104 0.000 2.305 82 D HA 0.037 4.789 4.640 0.188 0.000 0.206 82 D C -0.061 176.288 176.300 0.081 0.000 0.974 82 D CA 0.158 54.224 54.000 0.110 0.000 0.871 82 D CB -0.220 40.535 40.800 -0.074 0.000 0.947 82 D HN 0.098 nan 8.370 nan 0.000 0.516 83 F N 0.888 120.952 119.950 0.190 0.000 2.578 83 F HA 0.387 5.027 4.527 0.189 0.000 0.381 83 F C 1.608 177.493 175.800 0.142 0.000 1.069 83 F CA 0.761 58.864 58.000 0.172 0.000 1.231 83 F CB 0.573 39.641 39.000 0.113 0.000 1.086 83 F HN -0.027 nan 8.300 nan 0.000 0.564 84 G N 1.281 110.257 108.800 0.293 0.000 2.368 84 G HA2 0.296 4.369 3.960 0.188 0.000 0.269 84 G HA3 0.296 4.369 3.960 0.188 0.000 0.269 84 G C -1.530 173.386 174.900 0.027 0.000 1.291 84 G CA -0.920 44.251 45.100 0.119 0.000 0.903 84 G HN 0.528 nan 8.290 nan 0.000 0.483 85 S N -0.660 114.956 115.700 -0.141 0.000 2.549 85 S HA 0.807 5.390 4.470 0.188 0.000 0.297 85 S C -1.493 172.802 174.600 -0.509 0.000 1.115 85 S CA -0.271 57.813 58.200 -0.193 0.000 1.059 85 S CB 1.284 64.433 63.200 -0.086 0.000 1.046 85 S HN 0.459 nan 8.310 nan 0.000 0.506 86 Y N 0.574 120.823 120.300 -0.084 0.000 2.462 86 Y HA 0.602 5.263 4.550 0.186 0.000 0.346 86 Y C -0.934 174.941 175.900 -0.042 0.000 0.976 86 Y CA -0.820 57.337 58.100 0.094 0.000 1.044 86 Y CB 1.334 39.885 38.460 0.152 0.000 1.230 86 Y HN 0.587 nan 8.280 nan 0.000 0.455 87 Y N 1.004 121.622 120.300 0.531 0.000 2.470 87 Y HA 0.521 5.183 4.550 0.187 0.000 0.341 87 Y C -0.229 175.977 175.900 0.511 0.000 1.021 87 Y CA -1.443 56.931 58.100 0.456 0.000 1.025 87 Y CB 1.563 40.182 38.460 0.264 0.000 1.266 87 Y HN 0.817 nan 8.280 nan 0.000 0.448 88 c N 1.508 120.321 118.600 0.356 0.000 2.351 88 c HA 0.855 5.537 4.570 0.188 0.000 0.359 88 c C -0.536 173.589 174.090 0.058 0.000 1.193 88 c CA -0.576 55.608 56.329 -0.241 0.000 2.270 88 c CB 1.275 43.177 42.510 -1.013 0.000 2.369 88 c HN 0.920 nan 8.230 nan 0.000 0.553 89 Q N 1.267 120.995 119.800 -0.120 0.000 2.284 89 Q HA 0.363 4.815 4.340 0.188 0.000 0.269 89 Q C -1.124 174.756 176.000 -0.200 0.000 1.026 89 Q CA -0.253 55.415 55.803 -0.225 0.000 0.831 89 Q CB 1.515 29.989 28.738 -0.439 0.000 1.322 89 Q HN 1.061 nan 8.270 nan 0.000 0.419 90 H N 2.782 121.711 119.070 -0.235 0.000 2.472 90 H HA 0.371 5.035 4.556 0.180 0.000 0.335 90 H C -0.825 174.313 175.328 -0.318 0.000 1.136 90 H CA -0.575 55.299 56.048 -0.289 0.000 1.264 90 H CB 0.763 30.381 29.762 -0.240 0.000 1.486 90 H HN 0.686 nan 8.280 nan 0.000 0.517 91 F N 1.363 121.045 119.950 -0.447 0.000 2.814 91 F HA 0.223 4.837 4.527 0.145 0.000 0.326 91 F C 1.212 176.700 175.800 -0.520 0.000 1.159 91 F CA -1.351 55.874 58.000 -1.291 0.000 1.234 91 F CB -0.333 37.607 39.000 -1.767 0.000 1.016 91 F HN 0.588 nan 8.300 nan 0.000 0.510 92 W N 2.528 123.706 121.300 -0.203 0.000 2.413 92 W HA 0.117 4.895 4.660 0.197 0.000 0.315 92 W C -0.100 176.410 176.519 -0.015 0.000 1.186 92 W CA 1.604 58.826 57.345 -0.206 0.000 1.326 92 W CB -0.106 29.211 29.460 -0.238 0.000 1.153 92 W HN 0.232 nan 8.180 nan 0.000 0.489 93 S N -0.319 115.423 115.700 0.070 0.000 2.595 93 S HA 0.392 4.974 4.470 0.188 0.000 0.281 93 S C -0.766 174.089 174.600 0.424 0.000 1.117 93 S CA -0.637 57.584 58.200 0.035 0.000 0.873 93 S CB 2.001 65.153 63.200 -0.080 0.000 1.108 93 S HN -0.057 nan 8.310 nan 0.000 0.477 94 T N 4.415 119.151 114.554 0.302 0.000 2.834 94 T HA 0.408 4.871 4.350 0.188 0.000 0.298 94 T C -2.200 172.606 174.700 0.175 0.000 0.966 94 T CA -0.471 61.763 62.100 0.224 0.000 1.141 94 T CB 0.242 69.136 68.868 0.044 0.000 0.905 94 T HN 0.573 nan 8.240 nan 0.000 0.535 95 P HA 0.207 nan 4.420 nan 0.000 0.284 95 P C -0.823 176.597 177.300 0.200 0.000 1.253 95 P CA -0.728 62.461 63.100 0.148 0.000 0.800 95 P CB 0.758 32.507 31.700 0.081 0.000 0.961 96 W N 2.115 123.276 121.300 -0.231 0.000 2.110 96 W HA 0.162 4.916 4.660 0.157 0.000 0.450 96 W C 0.516 176.717 176.519 -0.529 0.000 0.893 96 W CA -0.097 56.956 57.345 -0.486 0.000 1.688 96 W CB -1.167 28.121 29.460 -0.287 0.000 1.779 96 W HN 0.153 nan 8.180 nan 0.000 0.300 97 T N 3.116 117.441 114.554 -0.381 0.000 2.919 97 T HA 0.236 4.699 4.350 0.188 0.000 0.302 97 T C -0.220 174.366 174.700 -0.190 0.000 1.031 97 T CA 0.118 62.140 62.100 -0.129 0.000 1.127 97 T CB 0.494 69.425 68.868 0.106 0.000 0.952 97 T HN -0.120 nan 8.240 nan 0.000 0.540 98 F N 1.196 121.171 119.950 0.042 0.000 2.397 98 F HA 0.548 5.193 4.527 0.196 0.000 0.331 98 F C 1.208 177.080 175.800 0.120 0.000 1.090 98 F CA -0.586 57.457 58.000 0.071 0.000 1.065 98 F CB 0.923 39.944 39.000 0.035 0.000 1.184 98 F HN 0.633 nan 8.300 nan 0.000 0.499 99 G N 0.584 109.599 108.800 0.359 0.000 2.634 99 G HA2 0.359 4.431 3.960 0.188 0.000 0.255 99 G HA3 0.359 4.431 3.960 0.188 0.000 0.255 99 G C 1.014 176.115 174.900 0.334 0.000 1.205 99 G CA -0.264 44.999 45.100 0.272 0.000 0.884 99 G HN 0.936 nan 8.290 nan 0.000 0.549 100 G N -1.109 107.835 108.800 0.240 0.000 2.625 100 G HA2 0.442 4.515 3.960 0.188 0.000 0.214 100 G HA3 0.442 4.515 3.960 0.188 0.000 0.214 100 G C 1.043 176.067 174.900 0.206 0.000 1.132 100 G CA 1.003 46.236 45.100 0.222 0.000 0.782 100 G HN 1.995 nan 8.290 nan 0.000 0.538 101 G N -2.175 106.700 108.800 0.124 0.000 2.699 101 G HA2 0.183 4.256 3.960 0.188 0.000 0.686 101 G HA3 0.183 4.256 3.960 0.188 0.000 0.686 101 G C -0.609 174.224 174.900 -0.111 0.000 1.301 101 G CA -0.368 44.575 45.100 -0.263 0.000 0.816 101 G HN 0.690 nan 8.290 nan 0.000 0.595 102 T N 0.683 115.151 114.554 -0.145 0.000 2.921 102 T HA 0.565 5.028 4.350 0.188 0.000 0.297 102 T C -0.126 174.588 174.700 0.024 0.000 1.013 102 T CA -0.592 61.512 62.100 0.007 0.000 0.990 102 T CB 1.807 70.736 68.868 0.101 0.000 1.023 102 T HN 0.746 nan 8.240 nan 0.000 0.447 103 K N 3.335 123.765 120.400 0.050 0.000 2.292 103 K HA 0.522 4.955 4.320 0.188 0.000 0.270 103 K C -0.827 175.877 176.600 0.173 0.000 1.062 103 K CA -0.798 55.549 56.287 0.100 0.000 0.916 103 K CB 0.378 32.925 32.500 0.077 0.000 1.166 103 K HN 0.324 nan 8.250 nan 0.000 0.458 104 L N 5.181 126.557 121.223 0.255 0.000 2.283 104 L HA 0.294 4.747 4.340 0.188 0.000 0.287 104 L C -0.913 176.253 176.870 0.493 0.000 1.073 104 L CA 0.345 55.366 54.840 0.303 0.000 0.822 104 L CB 0.383 42.595 42.059 0.255 0.000 1.186 104 L HN 0.757 nan 8.230 nan 0.000 0.436 105 E N 4.052 124.538 120.200 0.476 0.000 2.359 105 E HA 0.551 5.013 4.350 0.188 0.000 0.266 105 E C -0.881 175.890 176.600 0.286 0.000 0.920 105 E CA -0.810 55.837 56.400 0.412 0.000 0.788 105 E CB 1.204 31.120 29.700 0.360 0.000 1.279 105 E HN 0.440 nan 8.360 nan 0.000 0.438 106 I N 1.992 122.445 120.570 -0.195 0.000 2.436 106 I HA 0.096 4.379 4.170 0.188 0.000 0.289 106 I C 0.313 176.408 176.117 -0.036 0.000 1.083 106 I CA -0.367 60.728 61.300 -0.341 0.000 1.372 106 I CB 0.114 37.771 38.000 -0.572 0.000 1.408 106 I HN 0.538 nan 8.210 nan 0.000 0.516 107 K N 8.178 128.601 120.400 0.039 0.000 2.218 107 K HA 0.656 5.089 4.320 0.188 0.000 0.276 107 K C -0.349 176.124 176.600 -0.212 0.000 1.022 107 K CA -0.562 55.743 56.287 0.030 0.000 0.946 107 K CB 1.198 33.791 32.500 0.154 0.000 1.000 107 K HN 0.742 nan 8.250 nan 0.000 0.468 108 R N 1.137 121.331 120.500 -0.510 0.000 2.870 108 R HA 0.655 5.107 4.340 0.188 0.000 0.262 108 R C -1.203 174.905 176.300 -0.319 0.000 1.112 108 R CA -1.077 54.765 56.100 -0.429 0.000 0.976 108 R CB 0.474 30.472 30.300 -0.503 0.000 1.261 108 R HN 0.608 nan 8.270 nan 0.000 0.453 109 A N 0.765 123.491 122.820 -0.157 0.000 2.386 109 A HA 0.248 4.680 4.320 0.188 0.000 0.248 109 A C -0.598 177.053 177.584 0.111 0.000 1.082 109 A CA -0.233 51.802 52.037 -0.004 0.000 0.789 109 A CB -0.135 18.869 19.000 0.008 0.000 1.025 109 A HN 0.627 nan 8.150 nan 0.000 0.490 110 D N 0.099 120.629 120.400 0.217 0.000 2.400 110 D HA 0.454 5.206 4.640 0.188 0.000 0.238 110 D C 0.040 176.499 176.300 0.266 0.000 1.157 110 D CA 1.523 55.718 54.000 0.325 0.000 0.889 110 D CB 0.869 41.804 40.800 0.224 0.000 1.199 110 D HN 0.778 nan 8.370 nan 0.000 0.436 111 A N 0.887 123.915 122.820 0.347 0.000 2.466 111 A HA 0.641 5.073 4.320 0.188 0.000 0.284 111 A C -0.384 177.358 177.584 0.263 0.000 1.049 111 A CA -0.646 51.543 52.037 0.254 0.000 0.760 111 A CB 1.122 20.249 19.000 0.213 0.000 1.274 111 A HN 0.552 nan 8.150 nan 0.000 0.412 112 A N 4.157 127.088 122.820 0.185 0.000 2.425 112 A HA 0.689 5.122 4.320 0.188 0.000 0.242 112 A C -2.124 175.505 177.584 0.075 0.000 1.077 112 A CA -1.024 51.081 52.037 0.113 0.000 0.781 112 A CB -0.334 18.729 19.000 0.104 0.000 1.020 112 A HN 0.599 nan 8.150 nan 0.000 0.494 113 P HA 0.193 nan 4.420 nan 0.000 0.278 113 P C -0.578 176.778 177.300 0.093 0.000 1.238 113 P CA -0.029 63.150 63.100 0.132 0.000 0.794 113 P CB 0.646 32.404 31.700 0.098 0.000 0.955 114 T N 1.892 116.516 114.554 0.118 0.000 2.747 114 T HA 0.269 4.732 4.350 0.188 0.000 0.301 114 T C 0.300 175.062 174.700 0.104 0.000 0.952 114 T CA -0.288 61.866 62.100 0.089 0.000 0.983 114 T CB -0.054 68.862 68.868 0.081 0.000 0.930 114 T HN 0.098 nan 8.240 nan 0.000 0.494 115 V N 3.530 123.480 119.914 0.061 0.000 2.481 115 V HA 0.579 4.811 4.120 0.188 0.000 0.286 115 V C 0.191 176.288 176.094 0.006 0.000 1.042 115 V CA -0.662 61.663 62.300 0.042 0.000 0.928 115 V CB 1.574 33.385 31.823 -0.019 0.000 0.986 115 V HN 0.907 nan 8.190 nan 0.000 0.462 116 S N 4.919 120.613 115.700 -0.010 0.000 2.614 116 S HA 0.643 5.226 4.470 0.188 0.000 0.288 116 S C -0.662 173.621 174.600 -0.528 0.000 1.137 116 S CA -0.384 57.681 58.200 -0.224 0.000 0.992 116 S CB 1.816 64.971 63.200 -0.075 0.000 1.026 116 S HN 0.705 nan 8.310 nan 0.000 0.486 117 I N 3.076 123.278 120.570 -0.612 0.000 2.493 117 I HA 0.675 4.957 4.170 0.188 0.000 0.298 117 I C -1.867 173.803 176.117 -0.746 0.000 0.998 117 I CA -1.100 59.933 61.300 -0.446 0.000 1.137 117 I CB 0.790 38.790 38.000 -0.000 0.000 1.310 117 I HN 0.571 nan 8.210 nan 0.000 0.445 118 F N 7.545 127.491 119.950 -0.007 0.000 2.536 118 F HA 0.538 5.178 4.527 0.188 0.000 0.322 118 F C -2.226 173.409 175.800 -0.275 0.000 1.144 118 F CA -2.268 55.643 58.000 -0.149 0.000 0.924 118 F CB 1.206 40.126 39.000 -0.133 0.000 1.181 118 F HN 0.263 nan 8.300 nan 0.000 0.438 119 P HA 0.198 nan 4.420 nan 0.000 0.273 119 P C -2.640 174.461 177.300 -0.331 0.000 1.250 119 P CA -1.348 61.347 63.100 -0.675 0.000 0.793 119 P CB 0.091 31.194 31.700 -0.994 0.000 1.011 120 P HA 0.021 nan 4.420 nan 0.000 0.269 120 P C 0.113 177.261 177.300 -0.253 0.000 1.215 120 P CA 0.233 63.100 63.100 -0.388 0.000 0.780 120 P CB 0.112 31.410 31.700 -0.669 0.000 0.898 121 S N 0.136 115.724 115.700 -0.187 0.000 2.584 121 S HA 0.131 4.714 4.470 0.188 0.000 0.273 121 S C 1.243 175.778 174.600 -0.108 0.000 1.311 121 S CA -0.012 58.114 58.200 -0.124 0.000 1.034 121 S CB 0.477 63.616 63.200 -0.102 0.000 0.939 121 S HN 0.429 nan 8.310 nan 0.000 0.513 122 S N 1.598 117.257 115.700 -0.069 0.000 2.419 122 S HA -0.156 4.427 4.470 0.188 0.000 0.233 122 S C 1.245 175.819 174.600 -0.044 0.000 1.016 122 S CA 1.086 59.259 58.200 -0.045 0.000 0.974 122 S CB -0.729 62.457 63.200 -0.022 0.000 0.786 122 S HN 0.877 nan 8.310 nan 0.000 0.492 123 E N 0.946 121.116 120.200 -0.049 0.000 2.347 123 E HA -0.102 4.361 4.350 0.188 0.000 0.196 123 E C 2.113 178.681 176.600 -0.053 0.000 1.008 123 E CA 0.707 57.081 56.400 -0.044 0.000 0.852 123 E CB -0.113 29.561 29.700 -0.043 0.000 0.783 123 E HN 0.697 nan 8.360 nan 0.000 0.505 124 Q N 0.438 120.193 119.800 -0.074 0.000 2.349 124 Q HA 0.018 4.471 4.340 0.188 0.000 0.209 124 Q C 2.119 178.069 176.000 -0.083 0.000 0.920 124 Q CA 0.091 55.842 55.803 -0.087 0.000 0.901 124 Q CB 0.323 28.987 28.738 -0.122 0.000 1.021 124 Q HN 0.248 nan 8.270 nan 0.000 0.519 125 L N 0.154 121.326 121.223 -0.085 0.000 2.017 125 L HA -0.161 4.291 4.340 0.188 0.000 0.208 125 L C 2.336 179.194 176.870 -0.021 0.000 1.073 125 L CA 1.550 56.358 54.840 -0.053 0.000 0.745 125 L CB -0.636 41.405 42.059 -0.030 0.000 0.894 125 L HN 0.217 nan 8.230 nan 0.000 0.432 126 T N -0.804 113.738 114.554 -0.021 0.000 2.778 126 T HA -0.168 4.295 4.350 0.188 0.000 0.269 126 T C 1.884 176.576 174.700 -0.014 0.000 1.050 126 T CA 1.722 63.815 62.100 -0.012 0.000 1.137 126 T CB -0.152 68.707 68.868 -0.015 0.000 0.860 126 T HN 0.336 nan 8.240 nan 0.000 0.468 127 S N -0.407 115.279 115.700 -0.023 0.000 2.528 127 S HA 0.390 4.972 4.470 0.188 0.000 0.219 127 S C 1.886 176.475 174.600 -0.019 0.000 0.985 127 S CA 0.434 58.621 58.200 -0.023 0.000 0.914 127 S CB 0.345 63.526 63.200 -0.032 0.000 0.776 127 S HN 0.723 nan 8.310 nan 0.000 0.526 128 G N 0.805 109.595 108.800 -0.017 0.000 2.218 128 G HA2 -0.102 3.971 3.960 0.188 0.000 0.216 128 G HA3 -0.102 3.971 3.960 0.188 0.000 0.216 128 G C 0.218 175.108 174.900 -0.017 0.000 0.994 128 G CA -0.394 44.701 45.100 -0.008 0.000 0.637 128 G HN 0.848 nan 8.290 nan 0.000 0.505 129 G N -0.563 108.212 108.800 -0.042 0.000 2.471 129 G HA2 0.844 4.917 3.960 0.188 0.000 0.332 129 G HA3 0.844 4.917 3.960 0.188 0.000 0.332 129 G C -0.348 174.482 174.900 -0.116 0.000 1.176 129 G CA -0.033 45.028 45.100 -0.065 0.000 0.949 129 G HN 1.658 nan 8.290 nan 0.000 0.488 130 A N 0.635 123.361 122.820 -0.157 0.000 2.611 130 A HA 0.659 5.091 4.320 0.188 0.000 0.282 130 A C -0.336 177.065 177.584 -0.306 0.000 1.114 130 A CA -0.459 51.395 52.037 -0.305 0.000 0.800 130 A CB 0.941 19.703 19.000 -0.396 0.000 1.325 130 A HN 0.708 nan 8.150 nan 0.000 0.411 131 S N 1.043 116.568 115.700 -0.291 0.000 2.437 131 S HA 0.585 5.168 4.470 0.188 0.000 0.305 131 S C 0.010 174.446 174.600 -0.273 0.000 1.109 131 S CA -0.528 57.514 58.200 -0.263 0.000 1.099 131 S CB 1.451 64.533 63.200 -0.196 0.000 1.004 131 S HN 0.665 nan 8.310 nan 0.000 0.475 132 V N 3.722 123.459 119.914 -0.296 0.000 2.394 132 V HA 0.511 4.744 4.120 0.188 0.000 0.282 132 V C -0.124 175.914 176.094 -0.094 0.000 1.031 132 V CA -0.657 61.544 62.300 -0.167 0.000 0.881 132 V CB 1.276 33.017 31.823 -0.138 0.000 0.982 132 V HN 0.642 nan 8.190 nan 0.000 0.451 133 V N 3.369 123.351 119.914 0.113 0.000 2.628 133 V HA 0.469 4.701 4.120 0.188 0.000 0.306 133 V C -0.362 175.896 176.094 0.274 0.000 1.045 133 V CA -0.412 61.966 62.300 0.130 0.000 0.905 133 V CB 2.024 33.773 31.823 -0.123 0.000 0.997 133 V HN 0.999 nan 8.190 nan 0.000 0.436 134 c N 5.016 123.726 118.600 0.183 0.000 2.364 134 c HA 0.678 5.361 4.570 0.188 0.000 0.324 134 c C -0.716 173.359 174.090 -0.025 0.000 1.234 134 c CA -0.728 55.629 56.329 0.047 0.000 1.417 134 c CB 0.469 42.936 42.510 -0.071 0.000 2.101 134 c HN 0.678 nan 8.230 nan 0.000 0.466 135 F N 4.755 124.865 119.950 0.267 0.000 2.427 135 F HA 0.640 5.279 4.527 0.187 0.000 0.346 135 F C -0.059 175.822 175.800 0.135 0.000 1.120 135 F CA -0.987 57.144 58.000 0.219 0.000 1.033 135 F CB 1.211 40.391 39.000 0.301 0.000 1.126 135 F HN 0.241 nan 8.300 nan 0.000 0.462 136 L N 4.504 125.934 121.223 0.345 0.000 2.384 136 L HA 0.395 4.848 4.340 0.188 0.000 0.261 136 L C -0.641 176.454 176.870 0.375 0.000 1.024 136 L CA -0.201 54.807 54.840 0.279 0.000 0.899 136 L CB 0.547 42.725 42.059 0.199 0.000 1.243 136 L HN 0.491 nan 8.230 nan 0.000 0.449 137 N N 1.581 120.434 118.700 0.256 0.000 2.443 137 N HA 0.466 5.319 4.740 0.188 0.000 0.293 137 N C -0.391 175.172 175.510 0.088 0.000 1.159 137 N CA -0.922 52.206 53.050 0.131 0.000 0.904 137 N CB 0.726 39.246 38.487 0.054 0.000 1.214 137 N HN 0.359 nan 8.380 nan 0.000 0.513 138 N N 0.437 119.095 118.700 -0.069 0.000 2.714 138 N HA -0.183 4.669 4.740 0.188 0.000 0.253 138 N C -1.332 174.194 175.510 0.027 0.000 1.024 138 N CA 0.876 53.886 53.050 -0.066 0.000 0.726 138 N CB -1.391 37.092 38.487 -0.007 0.000 0.908 138 N HN 0.418 nan 8.380 nan 0.000 0.542 139 F N -1.348 118.658 119.950 0.094 0.000 2.509 139 F HA 0.829 5.468 4.527 0.187 0.000 0.334 139 F C -0.165 175.803 175.800 0.280 0.000 1.060 139 F CA -1.464 56.567 58.000 0.053 0.000 0.997 139 F CB 1.057 39.897 39.000 -0.267 0.000 1.271 139 F HN 0.034 nan 8.300 nan 0.000 0.488 140 Y N 1.760 122.362 120.300 0.503 0.000 2.424 140 Y HA 0.429 5.091 4.550 0.187 0.000 0.323 140 Y C -2.942 173.245 175.900 0.479 0.000 1.174 140 Y CA -2.214 56.171 58.100 0.474 0.000 1.060 140 Y CB 2.199 40.832 38.460 0.289 0.000 1.314 140 Y HN 0.550 nan 8.280 nan 0.000 0.439 141 P HA 0.086 nan 4.420 nan 0.000 0.277 141 P C -0.319 176.905 177.300 -0.127 0.000 1.276 141 P CA -0.133 62.483 63.100 -0.807 0.000 0.788 141 P CB 0.925 32.251 31.700 -0.624 0.000 1.114 142 K N -0.749 119.367 120.400 -0.474 0.000 2.515 142 K HA -0.045 4.388 4.320 0.188 0.000 0.196 142 K C -0.082 176.502 176.600 -0.026 0.000 1.038 142 K CA 0.600 56.648 56.287 -0.399 0.000 0.967 142 K CB -0.526 31.158 32.500 -1.361 0.000 0.780 142 K HN 0.218 nan 8.250 nan 0.000 0.483 143 D N 1.089 121.447 120.400 -0.071 0.000 2.351 143 D HA 0.376 5.129 4.640 0.188 0.000 0.251 143 D C -0.993 175.304 176.300 -0.004 0.000 1.137 143 D CA 0.013 53.977 54.000 -0.060 0.000 0.879 143 D CB 0.637 41.369 40.800 -0.113 0.000 1.181 143 D HN 0.269 nan 8.370 nan 0.000 0.448 144 I N 2.398 122.962 120.570 -0.009 0.000 2.842 144 I HA 0.302 4.585 4.170 0.188 0.000 0.296 144 I C -1.750 174.386 176.117 0.032 0.000 1.538 144 I CA -0.677 60.589 61.300 -0.057 0.000 0.994 144 I CB 1.726 39.518 38.000 -0.347 0.000 1.372 144 I HN 0.374 nan 8.210 nan 0.000 0.478 145 N N 4.220 122.919 118.700 -0.002 0.000 2.260 145 N HA 0.677 5.529 4.740 0.188 0.000 0.293 145 N C -1.475 174.024 175.510 -0.018 0.000 1.058 145 N CA -0.506 52.564 53.050 0.035 0.000 0.824 145 N CB 2.729 41.229 38.487 0.021 0.000 1.551 145 N HN 0.382 nan 8.380 nan 0.000 0.475 146 V N -0.609 119.298 119.914 -0.011 0.000 2.715 146 V HA 0.826 5.059 4.120 0.188 0.000 0.310 146 V C -0.990 175.040 176.094 -0.107 0.000 1.054 146 V CA -0.740 61.487 62.300 -0.121 0.000 0.928 146 V CB 1.594 33.295 31.823 -0.203 0.000 1.007 146 V HN 0.748 nan 8.190 nan 0.000 0.437 147 K N 2.986 123.268 120.400 -0.196 0.000 2.468 147 K HA 0.622 5.055 4.320 0.188 0.000 0.252 147 K C -1.873 174.619 176.600 -0.179 0.000 0.932 147 K CA -0.691 55.541 56.287 -0.091 0.000 0.794 147 K CB 1.770 34.258 32.500 -0.020 0.000 1.241 147 K HN 0.695 nan 8.250 nan 0.000 0.428 148 W N 2.165 123.470 121.300 0.008 0.000 2.438 148 W HA 0.440 5.212 4.660 0.187 0.000 0.324 148 W C -0.284 176.231 176.519 -0.007 0.000 1.119 148 W CA -0.488 56.863 57.345 0.011 0.000 1.221 148 W CB 1.733 31.210 29.460 0.028 0.000 1.253 148 W HN 0.341 nan 8.180 nan 0.000 0.555 149 K N 3.717 124.259 120.400 0.238 0.000 2.426 149 K HA 0.500 4.932 4.320 0.188 0.000 0.254 149 K C -0.977 175.643 176.600 0.033 0.000 0.936 149 K CA -0.741 55.598 56.287 0.087 0.000 0.801 149 K CB 1.863 34.367 32.500 0.008 0.000 1.139 149 K HN 0.359 nan 8.250 nan 0.000 0.424 150 I N 3.490 124.013 120.570 -0.079 0.000 2.337 150 I HA 0.088 4.371 4.170 0.188 0.000 0.285 150 I C -0.463 175.438 176.117 -0.361 0.000 1.041 150 I CA -0.234 60.875 61.300 -0.318 0.000 1.199 150 I CB 0.909 38.698 38.000 -0.352 0.000 1.370 150 I HN 0.700 nan 8.210 nan 0.000 0.470 151 D N 5.501 125.690 120.400 -0.352 0.000 2.746 151 D HA -0.182 4.571 4.640 0.188 0.000 0.236 151 D C 1.117 177.338 176.300 -0.130 0.000 1.129 151 D CA 1.423 55.293 54.000 -0.218 0.000 0.691 151 D CB -0.810 39.902 40.800 -0.147 0.000 1.077 151 D HN 1.097 nan 8.370 nan 0.000 0.432 152 G N -1.273 107.460 108.800 -0.112 0.000 2.363 152 G HA2 -0.328 3.745 3.960 0.188 0.000 0.238 152 G HA3 -0.328 3.745 3.960 0.188 0.000 0.238 152 G C 0.458 175.327 174.900 -0.051 0.000 1.062 152 G CA 0.466 45.525 45.100 -0.069 0.000 0.629 152 G HN 0.582 nan 8.290 nan 0.000 0.514 153 S N 1.398 117.060 115.700 -0.062 0.000 2.499 153 S HA 0.476 5.058 4.470 0.188 0.000 0.275 153 S C 0.256 174.845 174.600 -0.019 0.000 1.257 153 S CA -0.145 58.032 58.200 -0.039 0.000 1.050 153 S CB 1.742 64.915 63.200 -0.046 0.000 0.937 153 S HN 0.609 nan 8.310 nan 0.000 0.490 154 E N 1.755 121.960 120.200 0.007 0.000 2.415 154 E HA 0.132 4.595 4.350 0.188 0.000 0.262 154 E C -0.071 176.560 176.600 0.051 0.000 1.038 154 E CA -0.280 56.145 56.400 0.042 0.000 0.921 154 E CB 0.498 30.222 29.700 0.040 0.000 0.950 154 E HN 0.342 nan 8.360 nan 0.000 0.438 155 R N 2.387 122.947 120.500 0.100 0.000 2.513 155 R HA 0.170 4.622 4.340 0.188 0.000 0.301 155 R C -0.215 176.152 176.300 0.111 0.000 0.968 155 R CA -0.119 56.030 56.100 0.082 0.000 0.872 155 R CB 1.241 31.579 30.300 0.063 0.000 1.177 155 R HN 0.697 nan 8.270 nan 0.000 0.444 156 Q N 1.570 121.414 119.800 0.073 0.000 2.471 156 Q HA 0.242 4.695 4.340 0.188 0.000 0.241 156 Q C -0.395 175.638 176.000 0.055 0.000 0.886 156 Q CA 0.152 56.004 55.803 0.081 0.000 0.953 156 Q CB 0.552 29.331 28.738 0.068 0.000 1.108 156 Q HN 0.563 nan 8.270 nan 0.000 0.575 157 N N 0.092 118.810 118.700 0.030 0.000 2.520 157 N HA 0.327 5.180 4.740 0.188 0.000 0.273 157 N C 0.286 175.787 175.510 -0.016 0.000 1.155 157 N CA 0.960 54.018 53.050 0.014 0.000 0.967 157 N CB 1.083 39.577 38.487 0.012 0.000 1.092 157 N HN 0.301 nan 8.380 nan 0.000 0.457 158 G N -0.393 108.393 108.800 -0.023 0.000 2.132 158 G HA2 -0.216 3.856 3.960 0.188 0.000 0.228 158 G HA3 -0.216 3.856 3.960 0.188 0.000 0.228 158 G C -0.527 174.315 174.900 -0.098 0.000 1.000 158 G CA -0.130 44.934 45.100 -0.060 0.000 0.693 158 G HN 0.454 nan 8.290 nan 0.000 0.515 159 V N 1.770 121.655 119.914 -0.049 0.000 2.398 159 V HA 0.697 4.930 4.120 0.188 0.000 0.286 159 V C 0.248 176.344 176.094 0.003 0.000 1.026 159 V CA -1.035 61.242 62.300 -0.037 0.000 0.868 159 V CB 1.919 33.787 31.823 0.074 0.000 0.982 159 V HN 0.336 nan 8.190 nan 0.000 0.443 160 L N 5.702 126.915 121.223 -0.017 0.000 2.316 160 L HA 0.629 5.081 4.340 0.188 0.000 0.280 160 L C -0.817 176.021 176.870 -0.054 0.000 1.006 160 L CA -0.009 54.818 54.840 -0.021 0.000 0.836 160 L CB 1.331 43.370 42.059 -0.033 0.000 1.221 160 L HN 0.620 nan 8.230 nan 0.000 0.418 161 N N 2.650 121.274 118.700 -0.127 0.000 2.417 161 N HA 0.497 5.350 4.740 0.188 0.000 0.300 161 N C -1.000 174.115 175.510 -0.660 0.000 1.102 161 N CA -0.246 52.558 53.050 -0.411 0.000 0.886 161 N CB 2.150 40.331 38.487 -0.510 0.000 1.203 161 N HN 0.528 nan 8.380 nan 0.000 0.496 162 S N 0.784 116.005 115.700 -0.799 0.000 2.546 162 S HA 0.646 5.228 4.470 0.188 0.000 0.272 162 S C -1.801 172.530 174.600 -0.448 0.000 1.140 162 S CA -0.730 57.182 58.200 -0.480 0.000 0.920 162 S CB 0.723 63.857 63.200 -0.110 0.000 1.083 162 S HN 0.410 nan 8.310 nan 0.000 0.476 163 W N 2.683 124.066 121.300 0.138 0.000 2.844 163 W HA 0.392 5.166 4.660 0.189 0.000 0.340 163 W C 0.302 176.894 176.519 0.122 0.000 1.093 163 W CA -0.908 56.530 57.345 0.155 0.000 1.212 163 W CB 1.510 31.074 29.460 0.172 0.000 1.422 163 W HN 0.734 nan 8.180 nan 0.000 0.515 164 T N -1.561 113.183 114.554 0.317 0.000 2.862 164 T HA 0.257 4.720 4.350 0.188 0.000 0.276 164 T C 0.028 174.854 174.700 0.211 0.000 0.974 164 T CA -0.609 61.603 62.100 0.187 0.000 0.966 164 T CB 1.602 70.510 68.868 0.067 0.000 1.072 164 T HN 0.162 nan 8.240 nan 0.000 0.538 165 D N 0.249 120.715 120.400 0.109 0.000 2.411 165 D HA 0.128 4.881 4.640 0.188 0.000 0.251 165 D C 0.264 176.490 176.300 -0.124 0.000 1.201 165 D CA -0.328 53.721 54.000 0.081 0.000 0.996 165 D CB 0.554 41.379 40.800 0.043 0.000 1.101 165 D HN 0.671 nan 8.370 nan 0.000 0.504 166 Q N 0.841 120.463 119.800 -0.296 0.000 2.300 166 Q HA -0.016 4.436 4.340 0.188 0.000 0.280 166 Q C -0.721 175.052 176.000 -0.379 0.000 1.033 166 Q CA -0.137 55.219 55.803 -0.746 0.000 0.903 166 Q CB 0.507 28.888 28.738 -0.595 0.000 1.195 166 Q HN 0.224 nan 8.270 nan 0.000 0.386 167 D N 1.373 121.554 120.400 -0.365 0.000 2.455 167 D HA -0.057 4.696 4.640 0.188 0.000 0.241 167 D C 0.882 177.076 176.300 -0.177 0.000 1.138 167 D CA 0.685 54.556 54.000 -0.214 0.000 0.877 167 D CB 0.932 41.622 40.800 -0.184 0.000 1.187 167 D HN 0.625 nan 8.370 nan 0.000 0.451 168 S N 2.946 118.571 115.700 -0.125 0.000 2.402 168 S HA -0.213 4.369 4.470 0.188 0.000 0.229 168 S C 1.692 176.233 174.600 -0.098 0.000 1.021 168 S CA 0.938 59.077 58.200 -0.102 0.000 0.974 168 S CB -0.119 63.041 63.200 -0.068 0.000 0.800 168 S HN 0.490 nan 8.310 nan 0.000 0.484 169 K N 2.959 123.303 120.400 -0.093 0.000 2.020 169 K HA -0.050 4.383 4.320 0.188 0.000 0.206 169 K C 1.510 178.053 176.600 -0.095 0.000 1.038 169 K CA 1.858 58.096 56.287 -0.081 0.000 0.947 169 K CB -0.566 31.894 32.500 -0.067 0.000 0.744 169 K HN 0.472 nan 8.250 nan 0.000 0.442 170 D N -1.126 119.210 120.400 -0.107 0.000 2.369 170 D HA 0.108 4.861 4.640 0.188 0.000 0.211 170 D C -0.236 175.975 176.300 -0.148 0.000 1.077 170 D CA 0.409 54.342 54.000 -0.111 0.000 0.842 170 D CB 0.275 41.024 40.800 -0.086 0.000 0.947 170 D HN 0.184 nan 8.370 nan 0.000 0.509 171 S N -0.844 114.745 115.700 -0.185 0.000 3.261 171 S HA -0.187 4.395 4.470 0.188 0.000 0.287 171 S C 0.676 175.142 174.600 -0.223 0.000 1.281 171 S CA 1.115 59.173 58.200 -0.236 0.000 1.053 171 S CB -2.393 60.660 63.200 -0.243 0.000 1.251 171 S HN 0.836 nan 8.310 nan 0.000 0.659 172 T N -1.210 113.233 114.554 -0.184 0.000 2.814 172 T HA 0.705 5.168 4.350 0.188 0.000 0.284 172 T C -0.094 174.405 174.700 -0.335 0.000 0.998 172 T CA -0.418 61.636 62.100 -0.077 0.000 0.935 172 T CB 0.701 69.537 68.868 -0.053 0.000 1.167 172 T HN 0.195 nan 8.240 nan 0.000 0.545 173 Y N -1.197 118.946 120.300 -0.261 0.000 2.598 173 Y HA 0.668 5.330 4.550 0.187 0.000 0.340 173 Y C 0.320 175.728 175.900 -0.821 0.000 1.038 173 Y CA -0.842 56.998 58.100 -0.433 0.000 1.100 173 Y CB 2.678 40.921 38.460 -0.361 0.000 1.281 173 Y HN 0.802 nan 8.280 nan 0.000 0.488 174 S N 1.834 117.334 115.700 -0.332 0.000 2.556 174 S HA 0.678 5.260 4.470 0.188 0.000 0.271 174 S C -1.501 173.187 174.600 0.147 0.000 1.135 174 S CA -0.889 57.187 58.200 -0.207 0.000 0.858 174 S CB 2.098 65.243 63.200 -0.091 0.000 1.114 174 S HN 0.630 nan 8.310 nan 0.000 0.468 175 M N 1.833 121.609 119.600 0.294 0.000 2.484 175 M HA 0.642 5.234 4.480 0.188 0.000 0.289 175 M C -1.650 174.754 176.300 0.174 0.000 1.206 175 M CA -0.342 55.075 55.300 0.195 0.000 0.892 175 M CB 2.170 34.928 32.600 0.264 0.000 1.712 175 M HN 0.635 nan 8.290 nan 0.000 0.462 176 S N 1.639 117.360 115.700 0.034 0.000 2.502 176 S HA 0.671 5.254 4.470 0.188 0.000 0.304 176 S C -1.451 173.130 174.600 -0.032 0.000 1.097 176 S CA -0.417 57.861 58.200 0.130 0.000 1.045 176 S CB 1.639 64.972 63.200 0.221 0.000 1.019 176 S HN 0.687 nan 8.310 nan 0.000 0.481 177 S N 3.473 119.204 115.700 0.051 0.000 2.756 177 S HA 0.572 5.155 4.470 0.188 0.000 0.303 177 S C -0.906 173.860 174.600 0.276 0.000 1.135 177 S CA -0.416 57.876 58.200 0.153 0.000 1.066 177 S CB 0.891 64.226 63.200 0.225 0.000 1.008 177 S HN 0.727 nan 8.310 nan 0.000 0.482 178 T N 5.428 120.037 114.554 0.092 0.000 2.794 178 T HA 0.425 4.888 4.350 0.188 0.000 0.280 178 T C -0.610 173.944 174.700 -0.243 0.000 0.987 178 T CA -0.456 61.610 62.100 -0.056 0.000 0.993 178 T CB 0.957 69.772 68.868 -0.089 0.000 0.939 178 T HN 0.614 nan 8.240 nan 0.000 0.449 179 L N 3.919 124.795 121.223 -0.577 0.000 2.283 179 L HA 0.383 4.836 4.340 0.188 0.000 0.281 179 L C -0.337 176.263 176.870 -0.449 0.000 1.033 179 L CA -0.406 53.965 54.840 -0.782 0.000 0.848 179 L CB 0.743 41.862 42.059 -1.566 0.000 1.226 179 L HN 0.629 nan 8.230 nan 0.000 0.429 180 T N 6.116 120.501 114.554 -0.283 0.000 2.728 180 T HA 0.498 4.960 4.350 0.188 0.000 0.296 180 T C 0.104 174.717 174.700 -0.146 0.000 0.940 180 T CA -0.082 61.903 62.100 -0.193 0.000 1.013 180 T CB 0.688 69.477 68.868 -0.132 0.000 0.912 180 T HN 0.405 nan 8.240 nan 0.000 0.484 181 L N 2.337 123.483 121.223 -0.129 0.000 2.256 181 L HA 0.674 5.126 4.340 0.188 0.000 0.261 181 L C 0.923 177.776 176.870 -0.029 0.000 1.022 181 L CA -1.276 53.534 54.840 -0.050 0.000 0.828 181 L CB 1.870 43.934 42.059 0.007 0.000 1.374 181 L HN 0.564 nan 8.230 nan 0.000 0.436 182 T N -3.510 111.058 114.554 0.023 0.000 2.918 182 T HA 0.217 4.680 4.350 0.188 0.000 0.283 182 T C 0.685 175.429 174.700 0.072 0.000 1.001 182 T CA -0.707 61.409 62.100 0.027 0.000 1.041 182 T CB 1.701 70.589 68.868 0.034 0.000 1.028 182 T HN 0.647 nan 8.240 nan 0.000 0.511 183 K N 0.425 120.860 120.400 0.058 0.000 2.097 183 K HA -0.175 4.257 4.320 0.188 0.000 0.206 183 K C 1.341 178.028 176.600 0.146 0.000 1.049 183 K CA 1.585 57.941 56.287 0.115 0.000 0.933 183 K CB -0.269 32.274 32.500 0.071 0.000 0.717 183 K HN 0.630 nan 8.250 nan 0.000 0.442 184 D N 0.765 121.221 120.400 0.093 0.000 2.137 184 D HA -0.240 4.512 4.640 0.188 0.000 0.189 184 D C 1.763 178.122 176.300 0.099 0.000 0.998 184 D CA 1.575 55.620 54.000 0.076 0.000 0.839 184 D CB -0.163 40.669 40.800 0.053 0.000 0.962 184 D HN 0.432 nan 8.370 nan 0.000 0.446 185 E N -0.900 119.382 120.200 0.136 0.000 2.072 185 E HA -0.208 4.255 4.350 0.188 0.000 0.191 185 E C 2.160 178.946 176.600 0.310 0.000 0.985 185 E CA 0.459 56.982 56.400 0.205 0.000 0.801 185 E CB -0.261 29.574 29.700 0.224 0.000 0.750 185 E HN 0.344 nan 8.360 nan 0.000 0.452 186 Y N 1.226 121.629 120.300 0.171 0.000 2.384 186 Y HA -0.156 4.506 4.550 0.188 0.000 0.289 186 Y C 1.616 177.656 175.900 0.232 0.000 1.152 186 Y CA 1.806 60.028 58.100 0.203 0.000 1.258 186 Y CB 0.118 38.593 38.460 0.024 0.000 0.979 186 Y HN 0.073 nan 8.280 nan 0.000 0.549 187 E N -0.131 120.102 120.200 0.055 0.000 2.474 187 E HA 0.021 4.483 4.350 0.188 0.000 0.194 187 E C 1.126 177.676 176.600 -0.083 0.000 1.041 187 E CA 0.017 56.388 56.400 -0.048 0.000 0.874 187 E CB 0.142 29.867 29.700 0.043 0.000 0.914 187 E HN 0.500 nan 8.360 nan 0.000 0.498 188 R N 0.062 120.492 120.500 -0.118 0.000 2.609 188 R HA 0.212 4.665 4.340 0.188 0.000 0.326 188 R C -0.414 175.553 176.300 -0.554 0.000 1.090 188 R CA -0.162 55.778 56.100 -0.266 0.000 1.072 188 R CB 0.149 30.296 30.300 -0.255 0.000 1.330 188 R HN 0.023 nan 8.270 nan 0.000 0.572 189 H N -0.426 118.595 119.070 -0.082 0.000 2.985 189 H HA 0.259 4.927 4.556 0.188 0.000 0.360 189 H C -0.651 174.544 175.328 -0.222 0.000 1.221 189 H CA -0.842 55.100 56.048 -0.177 0.000 1.121 189 H CB 2.520 32.142 29.762 -0.234 0.000 1.854 189 H HN 0.055 nan 8.280 nan 0.000 0.551 190 N N -0.636 117.955 118.700 -0.182 0.000 2.677 190 N HA -0.019 4.834 4.740 0.188 0.000 0.242 190 N C -0.129 175.200 175.510 -0.301 0.000 1.044 190 N CA 0.070 53.023 53.050 -0.162 0.000 0.934 190 N CB 0.819 39.247 38.487 -0.098 0.000 1.595 190 N HN 0.283 nan 8.380 nan 0.000 0.459 191 S N -0.291 115.161 115.700 -0.413 0.000 2.513 191 S HA 0.344 4.926 4.470 0.188 0.000 0.276 191 S C -1.624 172.555 174.600 -0.701 0.000 1.254 191 S CA -0.286 57.662 58.200 -0.420 0.000 1.053 191 S CB 0.021 63.070 63.200 -0.252 0.000 0.958 191 S HN 0.232 nan 8.310 nan 0.000 0.491 192 Y N 2.132 122.180 120.300 -0.421 0.000 2.346 192 Y HA 0.480 5.142 4.550 0.188 0.000 0.332 192 Y C 0.498 176.292 175.900 -0.176 0.000 0.985 192 Y CA -0.658 57.258 58.100 -0.308 0.000 1.112 192 Y CB 2.143 40.322 38.460 -0.468 0.000 1.170 192 Y HN 0.673 nan 8.280 nan 0.000 0.447 193 T N 1.219 115.866 114.554 0.154 0.000 2.896 193 T HA 0.710 5.173 4.350 0.188 0.000 0.297 193 T C -1.246 173.443 174.700 -0.019 0.000 1.108 193 T CA -0.716 61.420 62.100 0.061 0.000 1.004 193 T CB 1.223 70.072 68.868 -0.033 0.000 1.159 193 T HN 0.940 nan 8.240 nan 0.000 0.499 194 c N 2.574 120.985 118.600 -0.314 0.000 2.431 194 c HA 0.810 5.493 4.570 0.188 0.000 0.321 194 c C -0.662 173.177 174.090 -0.419 0.000 1.202 194 c CA -0.584 55.300 56.329 -0.741 0.000 1.398 194 c CB 0.291 41.861 42.510 -1.567 0.000 2.047 194 c HN 1.014 nan 8.230 nan 0.000 0.465 195 E N 2.913 122.907 120.200 -0.343 0.000 2.133 195 E HA 0.584 5.046 4.350 0.188 0.000 0.274 195 E C -0.166 176.319 176.600 -0.193 0.000 0.930 195 E CA -0.260 56.017 56.400 -0.206 0.000 0.770 195 E CB 1.950 31.570 29.700 -0.133 0.000 1.104 195 E HN 0.956 nan 8.360 nan 0.000 0.403 196 A N 3.079 125.803 122.820 -0.159 0.000 2.289 196 A HA 0.403 4.835 4.320 0.188 0.000 0.298 196 A C -0.141 177.390 177.584 -0.089 0.000 1.208 196 A CA -0.399 51.555 52.037 -0.138 0.000 0.845 196 A CB 0.689 19.602 19.000 -0.145 0.000 1.125 196 A HN 0.497 nan 8.150 nan 0.000 0.517 197 T N 2.603 117.113 114.554 -0.073 0.000 2.772 197 T HA 0.543 5.006 4.350 0.188 0.000 0.288 197 T C -0.772 173.923 174.700 -0.008 0.000 0.994 197 T CA 0.123 62.200 62.100 -0.038 0.000 0.951 197 T CB 0.223 69.068 68.868 -0.038 0.000 0.933 197 T HN 0.807 nan 8.240 nan 0.000 0.447 198 H N 1.147 120.142 119.070 -0.124 0.000 2.961 198 H HA 0.380 5.049 4.556 0.188 0.000 0.371 198 H C 0.933 176.212 175.328 -0.081 0.000 1.190 198 H CA -0.953 55.010 56.048 -0.141 0.000 1.138 198 H CB 1.587 31.234 29.762 -0.193 0.000 1.816 198 H HN 0.438 nan 8.280 nan 0.000 0.551 199 K N 0.835 120.864 120.400 -0.619 0.000 2.360 199 K HA -0.111 4.322 4.320 0.188 0.000 0.201 199 K C 0.500 176.976 176.600 -0.207 0.000 1.046 199 K CA 1.905 57.963 56.287 -0.381 0.000 0.940 199 K CB -0.130 32.122 32.500 -0.412 0.000 0.748 199 K HN 0.648 nan 8.250 nan 0.000 0.465 200 T N -1.320 113.168 114.554 -0.111 0.000 3.194 200 T HA 0.038 4.501 4.350 0.188 0.000 0.251 200 T C 0.469 175.201 174.700 0.054 0.000 1.132 200 T CA 0.043 62.184 62.100 0.069 0.000 1.028 200 T CB -0.302 68.711 68.868 0.241 0.000 0.976 200 T HN 0.296 nan 8.240 nan 0.000 0.535 201 S N -0.696 115.016 115.700 0.021 0.000 2.565 201 S HA 0.484 5.066 4.470 0.188 0.000 0.269 201 S C 0.519 175.115 174.600 -0.007 0.000 1.153 201 S CA -0.129 58.080 58.200 0.014 0.000 0.835 201 S CB 1.420 64.636 63.200 0.026 0.000 1.122 201 S HN 0.160 nan 8.310 nan 0.000 0.462 202 T N -0.546 114.004 114.554 -0.007 0.000 3.051 202 T HA 0.260 4.723 4.350 0.188 0.000 0.255 202 T C 0.709 175.400 174.700 -0.014 0.000 1.085 202 T CA 0.865 62.957 62.100 -0.014 0.000 1.109 202 T CB -0.588 68.273 68.868 -0.012 0.000 0.921 202 T HN 1.120 nan 8.240 nan 0.000 0.488 203 S N 1.951 117.645 115.700 -0.010 0.000 2.565 203 S HA 0.720 5.303 4.470 0.188 0.000 0.290 203 S C -3.098 171.492 174.600 -0.017 0.000 1.150 203 S CA -1.582 56.609 58.200 -0.014 0.000 1.058 203 S CB 1.325 64.518 63.200 -0.011 0.000 1.032 203 S HN 0.133 nan 8.310 nan 0.000 0.510 204 P HA 0.343 nan 4.420 nan 0.000 0.275 204 P C -0.923 176.353 177.300 -0.039 0.000 1.227 204 P CA -0.573 62.504 63.100 -0.038 0.000 0.781 204 P CB 0.127 31.795 31.700 -0.053 0.000 0.906 205 I N 3.125 123.670 120.570 -0.042 0.000 2.406 205 I HA 0.095 4.378 4.170 0.188 0.000 0.293 205 I C 0.560 176.637 176.117 -0.066 0.000 1.101 205 I CA -0.004 61.272 61.300 -0.041 0.000 1.334 205 I CB -0.342 37.636 38.000 -0.037 0.000 1.421 205 I HN 0.091 nan 8.210 nan 0.000 0.513 206 V N 4.478 124.357 119.914 -0.058 0.000 2.581 206 V HA 0.745 4.977 4.120 0.188 0.000 0.303 206 V C -0.399 175.658 176.094 -0.061 0.000 1.041 206 V CA -0.654 61.601 62.300 -0.076 0.000 0.907 206 V CB 1.952 33.733 31.823 -0.069 0.000 0.994 206 V HN 0.504 nan 8.190 nan 0.000 0.442 207 K N 2.955 123.309 120.400 -0.078 0.000 2.375 207 K HA 0.844 5.277 4.320 0.188 0.000 0.249 207 K C -0.782 175.810 176.600 -0.014 0.000 0.942 207 K CA -0.202 56.057 56.287 -0.046 0.000 0.806 207 K CB 2.210 34.670 32.500 -0.067 0.000 1.227 207 K HN 1.274 nan 8.250 nan 0.000 0.430 208 S N 0.523 116.248 115.700 0.041 0.000 2.578 208 S HA 0.721 5.303 4.470 0.188 0.000 0.272 208 S C -1.100 173.595 174.600 0.158 0.000 1.145 208 S CA -1.104 57.140 58.200 0.074 0.000 0.835 208 S CB 0.823 64.014 63.200 -0.015 0.000 1.104 208 S HN 0.470 nan 8.310 nan 0.000 0.458 209 F N -0.503 119.511 119.950 0.107 0.000 2.588 209 F HA 0.731 5.371 4.527 0.188 0.000 0.314 209 F C -0.999 174.892 175.800 0.152 0.000 1.069 209 F CA -0.978 57.088 58.000 0.110 0.000 0.931 209 F CB 1.399 40.467 39.000 0.114 0.000 1.260 209 F HN 0.630 nan 8.300 nan 0.000 0.465 210 N N 2.740 121.554 118.700 0.191 0.000 2.392 210 N HA 0.239 5.092 4.740 0.188 0.000 0.283 210 N C 0.509 176.195 175.510 0.292 0.000 1.003 210 N CA -0.680 52.425 53.050 0.092 0.000 0.892 210 N CB 2.510 41.026 38.487 0.048 0.000 1.193 210 N HN 0.797 nan 8.380 nan 0.000 0.487 211 R N 2.303 122.967 120.500 0.274 0.000 2.094 211 R HA -0.117 4.336 4.340 0.188 0.000 0.239 211 R C 0.803 177.214 176.300 0.185 0.000 1.137 211 R CA 1.645 57.934 56.100 0.315 0.000 0.943 211 R CB 0.075 30.442 30.300 0.112 0.000 0.850 211 R HN 0.495 nan 8.270 nan 0.000 0.433 212 N N 0.567 119.327 118.700 0.101 0.000 2.398 212 N HA -0.038 4.815 4.740 0.188 0.000 0.188 212 N C -0.392 175.160 175.510 0.070 0.000 1.122 212 N CA 0.446 53.538 53.050 0.071 0.000 0.866 212 N CB 0.527 39.034 38.487 0.033 0.000 0.970 212 N HN 0.182 nan 8.380 nan 0.000 0.462 213 E N 0.233 120.486 120.200 0.088 0.000 2.280 213 E HA 0.151 4.613 4.350 0.188 0.000 0.279 213 E C -0.527 176.125 176.600 0.088 0.000 1.325 213 E CA -0.195 56.250 56.400 0.075 0.000 1.486 213 E CB 0.012 29.751 29.700 0.065 0.000 1.466 213 E HN 0.102 nan 8.360 nan 0.000 0.473 214 C N 0.000 119.348 119.300 0.080 0.000 2.653 214 C HA 0.000 4.573 4.460 0.188 0.000 0.325 214 C CA 0.000 59.061 59.018 0.071 0.000 1.963 214 C CB 0.000 27.791 27.740 0.085 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568