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 1jnn_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVMTQTPAS LSASVGETVT ITcRASGNIY NYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLVDGVPL RFSGSGSGTQ YSLKINSLQP EDFGNYYcHH FWNTPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.008 176.000 0.013 0.000 1.003 1 Q CA 0.000 55.835 55.803 0.054 0.000 1.022 1 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 2 I N 2.405 122.951 120.570 -0.039 0.000 2.347 2 I HA 0.367 4.538 4.170 0.000 0.000 0.294 2 I C 0.071 176.031 176.117 -0.262 0.000 1.090 2 I CA -0.663 60.528 61.300 -0.182 0.000 1.314 2 I CB 1.006 38.827 38.000 -0.299 0.000 1.423 2 I HN 0.558 nan 8.210 nan 0.000 0.503 3 V N 7.718 127.562 119.914 -0.118 0.000 2.607 3 V HA 0.285 4.405 4.120 0.000 0.000 0.289 3 V C 0.434 176.491 176.094 -0.061 0.000 1.053 3 V CA -0.484 61.777 62.300 -0.064 0.000 0.996 3 V CB 1.462 33.279 31.823 -0.009 0.000 0.995 3 V HN 0.550 nan 8.190 nan 0.000 0.476 4 M N 3.552 123.141 119.600 -0.019 0.000 2.149 4 M HA 0.400 4.880 4.480 0.000 0.000 0.342 4 M C -0.226 176.103 176.300 0.049 0.000 1.068 4 M CA -0.219 55.087 55.300 0.010 0.000 0.991 4 M CB 1.110 33.728 32.600 0.030 0.000 1.596 4 M HN 0.597 nan 8.290 nan 0.000 0.439 5 T N 3.360 117.943 114.554 0.048 0.000 2.809 5 T HA 0.422 4.772 4.350 0.000 0.000 0.296 5 T C -0.184 174.562 174.700 0.077 0.000 1.015 5 T CA -0.531 61.605 62.100 0.060 0.000 0.954 5 T CB 1.506 70.402 68.868 0.047 0.000 0.950 5 T HN 0.560 nan 8.240 nan 0.000 0.450 6 Q N 1.939 121.793 119.800 0.091 0.000 2.226 6 Q HA 0.691 5.031 4.340 0.000 0.000 0.256 6 Q C -0.907 175.152 176.000 0.099 0.000 0.962 6 Q CA -0.487 55.388 55.803 0.121 0.000 0.887 6 Q CB 1.601 30.424 28.738 0.141 0.000 1.282 6 Q HN 0.615 nan 8.270 nan 0.000 0.449 7 T N 2.806 117.426 114.554 0.111 0.000 2.932 7 T HA 0.503 4.853 4.350 0.000 0.000 0.318 7 T C -2.829 171.911 174.700 0.067 0.000 1.265 7 T CA -1.181 60.963 62.100 0.073 0.000 1.036 7 T CB 1.698 70.601 68.868 0.057 0.000 1.209 7 T HN 0.496 nan 8.240 nan 0.000 0.484 8 P HA 0.363 nan 4.420 nan 0.000 0.277 8 P C 0.404 177.716 177.300 0.020 0.000 1.240 8 P CA -0.322 62.792 63.100 0.022 0.000 0.798 8 P CB 1.040 32.745 31.700 0.007 0.000 0.979 9 A N 3.047 125.879 122.820 0.020 0.000 1.877 9 A HA -0.049 4.271 4.320 0.000 0.000 0.216 9 A C 1.123 178.715 177.584 0.013 0.000 1.186 9 A CA 1.808 53.856 52.037 0.017 0.000 0.620 9 A CB -1.055 17.957 19.000 0.020 0.000 0.822 9 A HN 0.747 nan 8.150 nan 0.000 0.443 10 S N -2.193 113.516 115.700 0.015 0.000 2.548 10 S HA 0.756 5.226 4.470 0.000 0.000 0.286 10 S C -1.037 173.573 174.600 0.016 0.000 1.098 10 S CA -0.730 57.483 58.200 0.021 0.000 0.930 10 S CB 1.843 65.058 63.200 0.026 0.000 1.070 10 S HN 0.653 nan 8.310 nan 0.000 0.480 11 L N 0.601 121.837 121.223 0.022 0.000 2.479 11 L HA 0.875 5.215 4.340 0.000 0.000 0.255 11 L C -1.327 175.565 176.870 0.037 0.000 1.026 11 L CA 0.007 54.855 54.840 0.013 0.000 0.842 11 L CB 2.205 44.251 42.059 -0.021 0.000 1.444 11 L HN 0.955 nan 8.230 nan 0.000 0.409 12 S N 1.139 116.860 115.700 0.034 0.000 2.566 12 S HA 0.985 5.455 4.470 0.000 0.000 0.273 12 S C -1.468 173.156 174.600 0.040 0.000 1.157 12 S CA -0.099 58.138 58.200 0.061 0.000 0.938 12 S CB 1.750 65.000 63.200 0.084 0.000 1.087 12 S HN 1.014 nan 8.310 nan 0.000 0.474 13 A N 1.835 124.680 122.820 0.042 0.000 2.612 13 A HA 0.857 5.177 4.320 0.000 0.000 0.293 13 A C -0.433 177.168 177.584 0.027 0.000 1.075 13 A CA -0.809 51.241 52.037 0.022 0.000 0.680 13 A CB 1.063 20.057 19.000 -0.010 0.000 1.279 13 A HN 0.959 nan 8.150 nan 0.000 0.411 14 S N 0.013 115.725 115.700 0.019 0.000 2.672 14 S HA 0.646 5.117 4.470 0.000 0.000 0.276 14 S C 0.319 174.917 174.600 -0.003 0.000 1.207 14 S CA -0.616 57.593 58.200 0.015 0.000 1.002 14 S CB 0.979 64.192 63.200 0.022 0.000 0.998 14 S HN 1.279 nan 8.310 nan 0.000 0.542 15 V N 1.585 121.495 119.914 -0.006 0.000 2.928 15 V HA 0.353 4.473 4.120 0.000 0.000 0.307 15 V C 1.807 177.891 176.094 -0.017 0.000 1.105 15 V CA 1.283 63.576 62.300 -0.012 0.000 1.223 15 V CB -0.543 31.274 31.823 -0.010 0.000 0.930 15 V HN 1.533 nan 8.190 nan 0.000 0.499 16 G N 2.673 111.457 108.800 -0.028 0.000 2.184 16 G HA2 -0.242 3.718 3.960 0.000 0.000 0.264 16 G HA3 -0.242 3.718 3.960 0.000 0.000 0.264 16 G C 0.091 174.967 174.900 -0.040 0.000 0.975 16 G CA 0.351 45.432 45.100 -0.032 0.000 0.642 16 G HN 0.744 nan 8.290 nan 0.000 0.536 17 E N 1.289 121.464 120.200 -0.042 0.000 2.229 17 E HA 0.393 4.744 4.350 0.000 0.000 0.283 17 E C -0.016 176.542 176.600 -0.070 0.000 1.030 17 E CA -0.198 56.174 56.400 -0.046 0.000 0.836 17 E CB 0.804 30.484 29.700 -0.033 0.000 1.068 17 E HN 0.137 nan 8.360 nan 0.000 0.401 18 T N 2.357 116.869 114.554 -0.069 0.000 2.870 18 T HA 0.220 4.570 4.350 0.000 0.000 0.300 18 T C 0.065 174.713 174.700 -0.088 0.000 0.989 18 T CA -0.369 61.679 62.100 -0.087 0.000 1.139 18 T CB 0.483 69.309 68.868 -0.070 0.000 0.920 18 T HN 0.335 nan 8.240 nan 0.000 0.537 19 V N 1.603 121.447 119.914 -0.115 0.000 3.126 19 V HA 0.941 5.061 4.120 0.000 0.000 0.314 19 V C -0.623 175.393 176.094 -0.129 0.000 1.138 19 V CA -0.719 61.512 62.300 -0.115 0.000 1.034 19 V CB 2.615 34.357 31.823 -0.135 0.000 1.075 19 V HN 0.756 nan 8.190 nan 0.000 0.442 20 T N 3.620 118.103 114.554 -0.118 0.000 3.050 20 T HA 0.589 4.939 4.350 0.000 0.000 0.310 20 T C -0.600 174.032 174.700 -0.114 0.000 0.978 20 T CA -0.039 61.988 62.100 -0.120 0.000 1.013 20 T CB 0.667 69.488 68.868 -0.077 0.000 1.000 20 T HN 0.701 nan 8.240 nan 0.000 0.447 21 I N 2.199 122.665 120.570 -0.173 0.000 2.392 21 I HA 0.523 4.693 4.170 0.000 0.000 0.295 21 I C 0.520 176.636 176.117 -0.001 0.000 0.985 21 I CA -0.551 60.683 61.300 -0.109 0.000 1.221 21 I CB 1.741 39.632 38.000 -0.182 0.000 1.366 21 I HN 0.403 nan 8.210 nan 0.000 0.467 22 T N 4.751 119.409 114.554 0.173 0.000 2.887 22 T HA 0.416 4.766 4.350 0.000 0.000 0.288 22 T C -1.403 173.545 174.700 0.414 0.000 1.021 22 T CA -0.347 61.947 62.100 0.323 0.000 1.000 22 T CB 1.508 70.477 68.868 0.169 0.000 1.034 22 T HN 0.699 nan 8.240 nan 0.000 0.467 23 c N 4.384 123.264 118.600 0.466 0.000 2.431 23 c HA 0.792 5.362 4.570 0.000 0.000 0.321 23 c C -0.515 173.697 174.090 0.204 0.000 1.202 23 c CA -0.732 55.737 56.329 0.234 0.000 1.398 23 c CB 0.321 42.805 42.510 -0.043 0.000 2.047 23 c HN 1.013 nan 8.230 nan 0.000 0.465 24 R N 4.196 124.776 120.500 0.132 0.000 2.393 24 R HA 0.706 5.046 4.340 0.000 0.000 0.315 24 R C -0.324 176.019 176.300 0.070 0.000 0.952 24 R CA -0.103 56.060 56.100 0.105 0.000 0.842 24 R CB 1.379 31.716 30.300 0.063 0.000 1.163 24 R HN 0.913 nan 8.270 nan 0.000 0.450 25 A N 2.439 125.308 122.820 0.081 0.000 2.327 25 A HA 0.250 4.570 4.320 0.000 0.000 0.283 25 A C 1.075 178.656 177.584 -0.005 0.000 1.127 25 A CA -0.178 51.872 52.037 0.022 0.000 0.810 25 A CB 0.934 19.955 19.000 0.035 0.000 1.066 25 A HN 1.006 nan 8.150 nan 0.000 0.492 26 S N 2.213 117.897 115.700 -0.026 0.000 2.368 26 S HA 0.112 4.582 4.470 0.000 0.000 0.225 26 S C 0.984 175.569 174.600 -0.025 0.000 1.030 26 S CA 0.865 59.052 58.200 -0.021 0.000 0.999 26 S CB -0.439 62.749 63.200 -0.020 0.000 0.844 26 S HN 1.445 nan 8.310 nan 0.000 0.459 27 G N 1.071 109.852 108.800 -0.032 0.000 2.481 27 G HA2 0.485 4.445 3.960 0.000 0.000 0.315 27 G HA3 0.485 4.445 3.960 0.000 0.000 0.315 27 G C -1.044 173.810 174.900 -0.077 0.000 1.231 27 G CA -0.923 44.160 45.100 -0.030 0.000 0.968 27 G HN 0.187 nan 8.290 nan 0.000 0.482 28 N N 0.745 119.341 118.700 -0.173 0.000 2.374 28 N HA -0.063 4.677 4.740 0.000 0.000 0.269 28 N C 1.369 176.578 175.510 -0.501 0.000 1.310 28 N CA -0.157 52.644 53.050 -0.415 0.000 0.877 28 N CB 0.289 38.349 38.487 -0.712 0.000 1.096 28 N HN 0.514 nan 8.380 nan 0.000 0.484 29 I N 1.197 121.581 120.570 -0.310 0.000 3.861 29 I HA 0.168 4.338 4.170 0.000 0.000 0.329 29 I C -0.392 175.594 176.117 -0.218 0.000 1.321 29 I CA -0.514 60.679 61.300 -0.179 0.000 1.126 29 I CB -0.552 37.475 38.000 0.045 0.000 1.018 29 I HN 0.324 nan 8.210 nan 0.000 0.407 30 Y N 2.198 122.250 120.300 -0.414 0.000 3.054 30 Y HA -0.332 4.218 4.550 0.000 0.000 0.210 30 Y C 0.802 176.718 175.900 0.026 0.000 1.212 30 Y CA 0.951 58.870 58.100 -0.301 0.000 1.118 30 Y CB -2.694 35.312 38.460 -0.756 0.000 1.292 30 Y HN 0.681 nan 8.280 nan 0.000 0.533 31 N N -3.889 114.902 118.700 0.152 0.000 2.909 31 N HA -0.273 4.467 4.740 0.000 0.000 0.242 31 N C -0.553 174.831 175.510 -0.209 0.000 0.975 31 N CA 1.441 54.532 53.050 0.068 0.000 0.921 31 N CB -1.530 37.005 38.487 0.080 0.000 1.112 31 N HN 0.689 nan 8.380 nan 0.000 0.581 32 Y N 0.469 120.548 120.300 -0.368 0.000 2.636 32 Y HA 0.440 4.990 4.550 0.000 0.000 0.334 32 Y C 0.292 175.625 175.900 -0.945 0.000 1.286 32 Y CA -0.430 57.186 58.100 -0.808 0.000 1.688 32 Y CB 0.209 38.240 38.460 -0.716 0.000 1.662 32 Y HN 0.148 nan 8.280 nan 0.000 0.465 33 L N 1.638 122.499 121.223 -0.602 0.000 2.415 33 L HA 0.966 5.306 4.340 0.000 0.000 0.256 33 L C -1.484 175.314 176.870 -0.119 0.000 1.010 33 L CA -0.715 53.874 54.840 -0.417 0.000 0.826 33 L CB 2.115 43.722 42.059 -0.753 0.000 1.405 33 L HN 0.195 nan 8.230 nan 0.000 0.410 34 A N 1.991 124.707 122.820 -0.172 0.000 2.488 34 A HA 0.706 5.026 4.320 0.000 0.000 0.298 34 A C -2.324 175.064 177.584 -0.326 0.000 1.044 34 A CA -0.386 51.580 52.037 -0.118 0.000 0.693 34 A CB 0.738 19.705 19.000 -0.054 0.000 1.272 34 A HN 0.632 nan 8.150 nan 0.000 0.402 35 W N 0.966 122.232 121.300 -0.057 0.000 2.433 35 W HA 0.656 5.316 4.660 0.000 0.000 0.315 35 W C -0.537 175.996 176.519 0.024 0.000 1.087 35 W CA -0.021 57.332 57.345 0.012 0.000 1.205 35 W CB 1.068 30.604 29.460 0.128 0.000 1.288 35 W HN 0.606 nan 8.180 nan 0.000 0.504 36 Y N 1.402 121.920 120.300 0.363 0.000 2.485 36 Y HA 0.325 4.875 4.550 0.000 0.000 0.345 36 Y C 0.017 175.913 175.900 -0.007 0.000 0.998 36 Y CA -1.470 56.713 58.100 0.139 0.000 1.059 36 Y CB 2.251 40.776 38.460 0.109 0.000 1.234 36 Y HN 0.253 nan 8.280 nan 0.000 0.461 37 Q N 3.566 123.321 119.800 -0.076 0.000 2.333 37 Q HA 0.234 4.574 4.340 0.000 0.000 0.268 37 Q C -1.406 174.464 176.000 -0.216 0.000 1.007 37 Q CA -0.739 54.792 55.803 -0.453 0.000 0.810 37 Q CB 1.685 29.983 28.738 -0.733 0.000 1.264 37 Q HN 0.719 nan 8.270 nan 0.000 0.452 38 Q N 4.401 124.151 119.800 -0.084 0.000 2.413 38 Q HA 0.277 4.617 4.340 0.000 0.000 0.258 38 Q C -1.278 174.682 176.000 -0.067 0.000 1.037 38 Q CA -0.407 55.358 55.803 -0.063 0.000 0.764 38 Q CB 1.134 29.869 28.738 -0.006 0.000 1.217 38 Q HN 0.477 nan 8.270 nan 0.000 0.490 39 K N 2.058 122.369 120.400 -0.149 0.000 2.237 39 K HA 0.099 4.420 4.320 0.000 0.000 0.270 39 K C -0.394 176.180 176.600 -0.043 0.000 1.015 39 K CA -0.404 55.776 56.287 -0.178 0.000 0.949 39 K CB 0.748 33.079 32.500 -0.281 0.000 0.976 39 K HN 0.488 nan 8.250 nan 0.000 0.472 40 Q N 1.018 120.847 119.800 0.049 0.000 2.368 40 Q HA -0.016 4.324 4.340 0.000 0.000 0.331 40 Q C 1.064 177.087 176.000 0.039 0.000 1.086 40 Q CA 1.913 57.762 55.803 0.078 0.000 1.031 40 Q CB 0.101 28.922 28.738 0.139 0.000 1.125 40 Q HN 0.895 nan 8.270 nan 0.000 0.389 41 G N 2.021 110.833 108.800 0.020 0.000 2.257 41 G HA2 -0.363 3.597 3.960 0.000 0.000 0.267 41 G HA3 -0.363 3.597 3.960 0.000 0.000 0.267 41 G C 0.154 175.040 174.900 -0.023 0.000 0.984 41 G CA 0.753 45.854 45.100 0.002 0.000 0.626 41 G HN 0.480 nan 8.290 nan 0.000 0.540 42 K N 0.386 120.764 120.400 -0.037 0.000 2.177 42 K HA 0.647 4.967 4.320 0.000 0.000 0.238 42 K C 0.237 176.778 176.600 -0.098 0.000 1.015 42 K CA -0.334 55.915 56.287 -0.064 0.000 0.922 42 K CB 0.995 33.453 32.500 -0.070 0.000 1.127 42 K HN 0.123 nan 8.250 nan 0.000 0.469 43 S N 1.792 117.421 115.700 -0.119 0.000 2.585 43 S HA 0.284 4.754 4.470 0.000 0.000 0.277 43 S C -2.367 172.104 174.600 -0.214 0.000 1.241 43 S CA -1.206 56.895 58.200 -0.163 0.000 1.041 43 S CB 0.875 63.985 63.200 -0.150 0.000 0.987 43 S HN 0.345 nan 8.310 nan 0.000 0.512 44 P HA 0.017 nan 4.420 nan 0.000 0.264 44 P C -0.646 176.421 177.300 -0.387 0.000 1.179 44 P CA 0.198 63.060 63.100 -0.396 0.000 0.763 44 P CB 0.347 31.657 31.700 -0.651 0.000 0.806 45 Q N 1.831 121.460 119.800 -0.285 0.000 2.333 45 Q HA 0.316 4.656 4.340 0.000 0.000 0.268 45 Q C -0.833 175.146 176.000 -0.035 0.000 1.007 45 Q CA -1.088 54.603 55.803 -0.187 0.000 0.810 45 Q CB 1.918 30.555 28.738 -0.169 0.000 1.264 45 Q HN 0.304 nan 8.270 nan 0.000 0.452 46 L N 3.879 125.132 121.223 0.049 0.000 2.360 46 L HA 0.042 4.382 4.340 0.000 0.000 0.276 46 L C -0.050 176.930 176.870 0.184 0.000 1.121 46 L CA 0.558 55.607 54.840 0.349 0.000 0.845 46 L CB 0.328 42.595 42.059 0.348 0.000 1.143 46 L HN 0.674 nan 8.230 nan 0.000 0.452 47 L N 5.485 126.824 121.223 0.193 0.000 2.453 47 L HA 0.348 4.688 4.340 0.000 0.000 0.190 47 L C 0.074 177.018 176.870 0.124 0.000 1.093 47 L CA 0.704 55.568 54.840 0.039 0.000 0.834 47 L CB -0.085 41.917 42.059 -0.094 0.000 1.090 47 L HN 0.383 nan 8.230 nan 0.000 0.489 48 V N -0.475 119.572 119.914 0.223 0.000 2.709 48 V HA 0.433 4.553 4.120 0.000 0.000 0.308 48 V C -1.105 175.149 176.094 0.267 0.000 1.062 48 V CA -0.844 61.578 62.300 0.203 0.000 0.901 48 V CB 1.819 33.800 31.823 0.264 0.000 1.003 48 V HN 0.299 nan 8.190 nan 0.000 0.425 49 Y N 1.502 121.882 120.300 0.133 0.000 2.665 49 Y HA 0.667 5.217 4.550 0.000 0.000 0.336 49 Y C 0.270 176.222 175.900 0.087 0.000 1.085 49 Y CA -1.561 56.604 58.100 0.109 0.000 1.096 49 Y CB 0.957 39.461 38.460 0.074 0.000 1.301 49 Y HN 0.508 nan 8.280 nan 0.000 0.493 50 N N 0.493 119.374 118.700 0.302 0.000 2.716 50 N HA -0.229 4.512 4.740 0.000 0.000 0.250 50 N C 0.519 176.006 175.510 -0.037 0.000 1.033 50 N CA 1.550 54.624 53.050 0.041 0.000 0.727 50 N CB -1.165 37.377 38.487 0.091 0.000 0.950 50 N HN 1.502 nan 8.380 nan 0.000 0.541 51 A N -1.218 121.598 122.820 -0.006 0.000 1.257 51 A HA -0.445 3.875 4.320 0.000 0.000 0.262 51 A C 1.561 179.233 177.584 0.148 0.000 1.061 51 A CA 2.051 54.141 52.037 0.089 0.000 1.094 51 A CB -1.303 17.770 19.000 0.122 0.000 1.471 51 A HN 0.482 nan 8.150 nan 0.000 0.723 52 K N -0.490 119.946 120.400 0.059 0.000 2.335 52 K HA 0.207 4.528 4.320 0.000 0.000 0.195 52 K C 0.155 176.727 176.600 -0.046 0.000 1.058 52 K CA 0.639 56.949 56.287 0.040 0.000 0.988 52 K CB 0.208 32.726 32.500 0.029 0.000 0.880 52 K HN 0.603 nan 8.250 nan 0.000 0.513 53 T N 3.029 117.479 114.554 -0.173 0.000 2.831 53 T HA 0.026 4.376 4.350 0.000 0.000 0.291 53 T C -0.260 174.228 174.700 -0.353 0.000 0.981 53 T CA 0.113 62.003 62.100 -0.349 0.000 1.174 53 T CB 0.229 68.683 68.868 -0.690 0.000 0.929 53 T HN -0.050 nan 8.240 nan 0.000 0.532 54 L N 5.767 126.881 121.223 -0.181 0.000 2.325 54 L HA 0.500 4.840 4.340 0.000 0.000 0.279 54 L C -0.077 176.772 176.870 -0.035 0.000 1.054 54 L CA -0.359 54.441 54.840 -0.067 0.000 0.804 54 L CB 1.195 43.255 42.059 0.002 0.000 1.200 54 L HN 0.423 nan 8.230 nan 0.000 0.436 55 V N 3.069 123.018 119.914 0.058 0.000 2.924 55 V HA 0.108 4.228 4.120 0.000 0.000 0.305 55 V C -0.060 176.078 176.094 0.074 0.000 1.073 55 V CA -0.585 61.792 62.300 0.129 0.000 1.098 55 V CB 0.828 32.738 31.823 0.145 0.000 1.000 55 V HN 0.720 nan 8.190 nan 0.000 0.484 56 D N 2.022 122.469 120.400 0.079 0.000 2.443 56 D HA 0.396 5.036 4.640 0.000 0.000 0.239 56 D C 1.117 177.440 176.300 0.038 0.000 1.136 56 D CA 1.526 55.557 54.000 0.052 0.000 0.879 56 D CB 0.953 41.782 40.800 0.049 0.000 1.195 56 D HN 0.925 nan 8.370 nan 0.000 0.443 57 G N 0.768 109.588 108.800 0.033 0.000 2.225 57 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 57 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 57 G C 0.309 175.227 174.900 0.029 0.000 0.988 57 G CA 0.229 45.345 45.100 0.027 0.000 0.625 57 G HN 0.516 nan 8.290 nan 0.000 0.527 58 V N 3.888 123.820 119.914 0.030 0.000 2.455 58 V HA 0.400 4.520 4.120 0.000 0.000 0.273 58 V C -1.038 175.115 176.094 0.098 0.000 1.045 58 V CA -1.195 61.123 62.300 0.029 0.000 0.976 58 V CB 1.037 32.852 31.823 -0.013 0.000 0.993 58 V HN 0.313 nan 8.190 nan 0.000 0.475 59 P HA 0.008 nan 4.420 nan 0.000 0.261 59 P C 0.976 178.394 177.300 0.197 0.000 1.183 59 P CA -0.149 63.059 63.100 0.180 0.000 0.761 59 P CB 0.767 32.596 31.700 0.215 0.000 0.785 60 L N 3.138 124.426 121.223 0.108 0.000 2.456 60 L HA -0.197 4.143 4.340 0.000 0.000 0.225 60 L C 2.557 179.462 176.870 0.058 0.000 1.142 60 L CA 1.965 56.851 54.840 0.077 0.000 0.796 60 L CB -1.256 40.828 42.059 0.041 0.000 0.920 60 L HN 0.574 nan 8.230 nan 0.000 0.446 61 R N -1.023 119.500 120.500 0.038 0.000 2.115 61 R HA -0.117 4.223 4.340 0.000 0.000 0.230 61 R C 0.583 176.810 176.300 -0.122 0.000 1.111 61 R CA 0.474 56.526 56.100 -0.081 0.000 0.976 61 R CB -0.549 29.645 30.300 -0.178 0.000 0.870 61 R HN 0.050 nan 8.270 nan 0.000 0.445 62 F N 2.023 121.974 119.950 0.000 0.000 2.466 62 F HA 0.193 4.720 4.527 0.000 0.000 0.363 62 F C 0.460 176.244 175.800 -0.027 0.000 1.109 62 F CA -0.034 57.962 58.000 -0.007 0.000 1.161 62 F CB 1.229 40.243 39.000 0.023 0.000 1.117 62 F HN -0.017 nan 8.300 nan 0.000 0.539 63 S N 2.623 118.377 115.700 0.090 0.000 2.501 63 S HA 0.846 5.316 4.470 0.000 0.000 0.301 63 S C -0.118 174.475 174.600 -0.012 0.000 1.096 63 S CA -0.542 57.678 58.200 0.032 0.000 1.063 63 S CB 1.199 64.394 63.200 -0.009 0.000 1.042 63 S HN 0.796 nan 8.310 nan 0.000 0.494 64 G N 1.632 110.441 108.800 0.014 0.000 2.448 64 G HA2 0.678 4.638 3.960 0.000 0.000 0.324 64 G HA3 0.678 4.638 3.960 0.000 0.000 0.324 64 G C -0.812 174.143 174.900 0.093 0.000 1.203 64 G CA -0.468 44.651 45.100 0.032 0.000 0.954 64 G HN 1.152 nan 8.290 nan 0.000 0.480 65 S N -0.479 115.318 115.700 0.161 0.000 2.643 65 S HA 0.967 5.437 4.470 0.000 0.000 0.270 65 S C -0.200 174.553 174.600 0.255 0.000 1.166 65 S CA -0.151 58.141 58.200 0.154 0.000 0.815 65 S CB 1.732 64.969 63.200 0.061 0.000 1.139 65 S HN 2.469 nan 8.310 nan 0.000 0.472 66 G N -0.490 108.379 108.800 0.116 0.000 2.359 66 G HA2 0.494 4.454 3.960 0.000 0.000 0.314 66 G HA3 0.494 4.454 3.960 0.000 0.000 0.314 66 G C -0.988 173.734 174.900 -0.297 0.000 1.364 66 G CA 0.035 45.080 45.100 -0.092 0.000 0.978 66 G HN 1.853 nan 8.290 nan 0.000 0.615 67 S N -1.091 114.166 115.700 -0.739 0.000 2.579 67 S HA 0.683 5.153 4.470 0.000 0.000 0.290 67 S C 0.953 175.211 174.600 -0.570 0.000 1.123 67 S CA 1.254 59.163 58.200 -0.485 0.000 0.894 67 S CB 0.821 63.883 63.200 -0.231 0.000 1.095 67 S HN 2.958 nan 8.310 nan 0.000 0.450 68 G N 3.617 112.193 108.800 -0.374 0.000 3.181 68 G HA2 -0.386 3.574 3.960 0.000 0.000 0.322 68 G HA3 -0.386 3.574 3.960 0.000 0.000 0.322 68 G C 0.981 175.738 174.900 -0.239 0.000 1.246 68 G CA 1.760 46.669 45.100 -0.318 0.000 0.989 68 G HN 1.951 nan 8.290 nan 0.000 0.607 69 T N -2.474 111.935 114.554 -0.242 0.000 2.955 69 T HA 0.460 4.810 4.350 0.000 0.000 0.251 69 T C 0.828 175.483 174.700 -0.075 0.000 1.002 69 T CA 0.887 62.947 62.100 -0.066 0.000 0.970 69 T CB 0.657 69.484 68.868 -0.068 0.000 1.091 69 T HN 0.495 nan 8.240 nan 0.000 0.495 70 Q N 1.195 120.813 119.800 -0.303 0.000 2.314 70 Q HA 0.467 4.807 4.340 0.000 0.000 0.259 70 Q C -1.754 173.991 176.000 -0.426 0.000 0.951 70 Q CA -0.276 55.404 55.803 -0.205 0.000 0.909 70 Q CB 1.201 29.856 28.738 -0.138 0.000 1.236 70 Q HN 0.533 nan 8.270 nan 0.000 0.444 71 Y N 0.017 120.388 120.300 0.118 0.000 2.425 71 Y HA 0.365 4.915 4.550 0.000 0.000 0.344 71 Y C 0.039 176.203 175.900 0.440 0.000 0.969 71 Y CA -0.693 57.549 58.100 0.237 0.000 1.052 71 Y CB 2.183 40.758 38.460 0.192 0.000 1.215 71 Y HN 0.455 nan 8.280 nan 0.000 0.451 72 S N 2.676 118.672 115.700 0.494 0.000 2.538 72 S HA 0.715 5.185 4.470 0.000 0.000 0.288 72 S C -1.695 172.849 174.600 -0.094 0.000 1.108 72 S CA -0.799 57.546 58.200 0.241 0.000 0.971 72 S CB 1.967 65.216 63.200 0.083 0.000 1.041 72 S HN 0.555 nan 8.310 nan 0.000 0.483 73 L N 1.937 122.790 121.223 -0.617 0.000 2.295 73 L HA 0.704 5.044 4.340 0.000 0.000 0.285 73 L C -0.452 176.201 176.870 -0.362 0.000 1.035 73 L CA -0.287 54.083 54.840 -0.783 0.000 0.806 73 L CB 1.300 42.532 42.059 -1.378 0.000 1.214 73 L HN 0.912 nan 8.230 nan 0.000 0.426 74 K N 5.763 126.034 120.400 -0.215 0.000 2.507 74 K HA 0.516 4.836 4.320 0.000 0.000 0.253 74 K C -1.278 175.234 176.600 -0.147 0.000 0.969 74 K CA -0.312 55.883 56.287 -0.153 0.000 0.908 74 K CB 0.645 33.083 32.500 -0.104 0.000 1.127 74 K HN 0.654 nan 8.250 nan 0.000 0.437 75 I N 4.710 125.160 120.570 -0.199 0.000 2.269 75 I HA 0.143 4.313 4.170 0.000 0.000 0.293 75 I C -0.032 175.932 176.117 -0.255 0.000 1.106 75 I CA -0.675 60.428 61.300 -0.327 0.000 1.248 75 I CB 0.315 38.068 38.000 -0.413 0.000 1.444 75 I HN 0.500 nan 8.210 nan 0.000 0.497 76 N N 4.010 122.583 118.700 -0.212 0.000 2.530 76 N HA 0.004 4.745 4.740 0.000 0.000 0.277 76 N C 0.527 175.945 175.510 -0.154 0.000 1.168 76 N CA -0.076 52.887 53.050 -0.145 0.000 0.979 76 N CB 1.388 39.815 38.487 -0.101 0.000 1.141 76 N HN 0.576 nan 8.380 nan 0.000 0.459 77 S N 0.812 116.447 115.700 -0.109 0.000 3.484 77 S HA -0.191 4.279 4.470 0.000 0.000 0.384 77 S C 0.242 174.775 174.600 -0.112 0.000 0.932 77 S CA -0.216 57.930 58.200 -0.090 0.000 1.293 77 S CB -1.355 61.802 63.200 -0.072 0.000 0.919 77 S HN 0.492 nan 8.310 nan 0.000 0.540 78 L N 2.531 123.684 121.223 -0.116 0.000 2.605 78 L HA 0.010 4.351 4.340 0.000 0.000 0.296 78 L C 0.620 177.451 176.870 -0.065 0.000 1.255 78 L CA 0.750 55.521 54.840 -0.114 0.000 0.879 78 L CB 0.276 42.287 42.059 -0.080 0.000 1.124 78 L HN 0.548 nan 8.230 nan 0.000 0.507 79 Q N 5.517 125.290 119.800 -0.045 0.000 2.413 79 Q HA 0.331 4.671 4.340 0.000 0.000 0.276 79 Q C -1.766 174.267 176.000 0.055 0.000 1.099 79 Q CA -1.860 53.945 55.803 0.003 0.000 0.814 79 Q CB 1.571 30.314 28.738 0.009 0.000 1.379 79 Q HN 0.397 nan 8.270 nan 0.000 0.436 80 P HA -0.237 nan 4.420 nan 0.000 0.217 80 P C 0.594 178.026 177.300 0.220 0.000 1.151 80 P CA 1.673 64.831 63.100 0.097 0.000 0.849 80 P CB 0.340 32.070 31.700 0.050 0.000 0.787 81 E N -0.484 119.832 120.200 0.192 0.000 2.511 81 E HA -0.078 4.272 4.350 0.000 0.000 0.196 81 E C 0.428 177.128 176.600 0.167 0.000 1.066 81 E CA 0.524 57.057 56.400 0.223 0.000 0.871 81 E CB -0.792 28.991 29.700 0.138 0.000 0.863 81 E HN 0.262 nan 8.360 nan 0.000 0.520 82 D N 1.100 121.627 120.400 0.210 0.000 2.328 82 D HA 0.070 4.710 4.640 0.000 0.000 0.226 82 D C 0.505 176.969 176.300 0.272 0.000 1.066 82 D CA -0.143 54.013 54.000 0.261 0.000 0.861 82 D CB -0.475 40.440 40.800 0.191 0.000 0.912 82 D HN 0.284 nan 8.370 nan 0.000 0.521 83 F N 0.442 120.495 119.950 0.171 0.000 2.435 83 F HA 0.527 5.054 4.527 0.000 0.000 0.316 83 F C 1.070 177.001 175.800 0.218 0.000 1.220 83 F CA -0.115 57.977 58.000 0.154 0.000 1.241 83 F CB 0.462 39.499 39.000 0.063 0.000 1.234 83 F HN 0.062 nan 8.300 nan 0.000 0.569 84 G N 1.197 110.175 108.800 0.296 0.000 2.318 84 G HA2 -0.019 3.941 3.960 0.000 0.000 0.367 84 G HA3 -0.019 3.941 3.960 0.000 0.000 0.367 84 G C -1.866 173.212 174.900 0.297 0.000 1.260 84 G CA -0.813 44.387 45.100 0.167 0.000 1.055 84 G HN 0.960 nan 8.290 nan 0.000 0.484 85 N N -0.315 118.531 118.700 0.244 0.000 2.466 85 N HA 0.654 5.394 4.740 0.000 0.000 0.294 85 N C -1.617 174.115 175.510 0.369 0.000 1.129 85 N CA -0.128 53.077 53.050 0.259 0.000 0.931 85 N CB 1.881 40.501 38.487 0.221 0.000 1.193 85 N HN 0.397 nan 8.380 nan 0.000 0.500 86 Y N 0.752 121.025 120.300 -0.045 0.000 2.421 86 Y HA 0.397 4.947 4.550 0.000 0.000 0.339 86 Y C -0.846 175.061 175.900 0.012 0.000 0.996 86 Y CA -0.668 57.519 58.100 0.145 0.000 1.046 86 Y CB 1.132 39.700 38.460 0.179 0.000 1.226 86 Y HN 0.426 nan 8.280 nan 0.000 0.445 87 Y N 0.852 121.392 120.300 0.400 0.000 2.570 87 Y HA 0.670 5.220 4.550 0.000 0.000 0.345 87 Y C -0.183 175.875 175.900 0.264 0.000 1.014 87 Y CA -1.312 56.973 58.100 0.309 0.000 1.063 87 Y CB 1.776 40.362 38.460 0.209 0.000 1.272 87 Y HN 0.674 nan 8.280 nan 0.000 0.477 88 c N -0.588 118.152 118.600 0.233 0.000 2.456 88 c HA 0.642 5.212 4.570 0.000 0.000 0.325 88 c C -0.744 173.349 174.090 0.004 0.000 1.217 88 c CA -0.762 55.430 56.329 -0.229 0.000 1.687 88 c CB 0.306 42.414 42.510 -0.670 0.000 2.270 88 c HN 1.001 nan 8.230 nan 0.000 0.499 89 H N 2.220 121.130 119.070 -0.268 0.000 2.505 89 H HA 0.419 4.975 4.556 0.000 0.000 0.338 89 H C -0.636 174.592 175.328 -0.167 0.000 1.057 89 H CA -0.257 55.631 56.048 -0.266 0.000 1.202 89 H CB 0.777 30.300 29.762 -0.398 0.000 1.466 89 H HN 0.960 nan 8.280 nan 0.000 0.499 90 H N 6.134 125.156 119.070 -0.080 0.000 2.467 90 H HA 0.097 4.653 4.556 0.000 0.000 0.326 90 H C -1.287 173.901 175.328 -0.234 0.000 1.094 90 H CA -0.824 55.126 56.048 -0.163 0.000 1.253 90 H CB 0.664 30.372 29.762 -0.091 0.000 1.439 90 H HN 0.744 nan 8.280 nan 0.000 0.479 91 F N 3.516 122.878 119.950 -0.980 0.000 2.505 91 F HA 0.212 4.739 4.527 0.000 0.000 0.383 91 F C 0.564 175.941 175.800 -0.704 0.000 1.509 91 F CA -1.106 56.027 58.000 -1.444 0.000 1.101 91 F CB -0.505 37.382 39.000 -1.855 0.000 1.367 91 F HN 0.562 nan 8.300 nan 0.000 0.523 92 W N 3.111 123.942 121.300 -0.782 0.000 2.576 92 W HA 0.105 4.765 4.660 0.000 0.000 0.270 92 W C -0.648 175.678 176.519 -0.322 0.000 1.255 92 W CA 1.135 58.153 57.345 -0.546 0.000 1.314 92 W CB 0.341 29.713 29.460 -0.146 0.000 1.101 92 W HN 0.488 nan 8.180 nan 0.000 0.595 93 N N -0.586 117.950 118.700 -0.273 0.000 3.261 93 N HA 0.060 4.800 4.740 0.000 0.000 0.248 93 N C -1.165 174.445 175.510 0.167 0.000 1.498 93 N CA -0.164 52.799 53.050 -0.144 0.000 0.884 93 N CB 0.608 38.946 38.487 -0.249 0.000 1.428 93 N HN -0.167 nan 8.380 nan 0.000 0.517 94 T N -1.662 112.922 114.554 0.050 0.000 2.909 94 T HA 0.636 4.986 4.350 0.000 0.000 0.289 94 T C -2.208 172.546 174.700 0.091 0.000 1.005 94 T CA -0.931 61.168 62.100 -0.002 0.000 1.084 94 T CB 0.886 69.646 68.868 -0.181 0.000 0.975 94 T HN 0.563 nan 8.240 nan 0.000 0.509 95 P HA 0.222 nan 4.420 nan 0.000 0.279 95 P C -0.904 176.581 177.300 0.309 0.000 1.252 95 P CA -0.744 62.408 63.100 0.088 0.000 0.811 95 P CB 0.495 32.242 31.700 0.079 0.000 1.035 96 Y N 0.779 121.091 120.300 0.019 0.000 2.623 96 Y HA 0.070 4.620 4.550 0.000 0.000 0.341 96 Y C 1.309 177.260 175.900 0.086 0.000 1.292 96 Y CA -0.737 57.313 58.100 -0.084 0.000 1.840 96 Y CB -1.666 36.612 38.460 -0.303 0.000 1.865 96 Y HN 0.266 nan 8.280 nan 0.000 0.440 97 T N -1.599 113.222 114.554 0.445 0.000 2.937 97 T HA 0.237 4.587 4.350 0.000 0.000 0.316 97 T C -0.004 174.816 174.700 0.200 0.000 1.079 97 T CA -0.242 62.024 62.100 0.276 0.000 1.131 97 T CB 0.738 69.721 68.868 0.192 0.000 1.000 97 T HN 0.121 nan 8.240 nan 0.000 0.549 98 F N 0.277 120.371 119.950 0.240 0.000 2.461 98 F HA 0.661 5.188 4.527 0.000 0.000 0.332 98 F C 1.259 177.150 175.800 0.151 0.000 1.073 98 F CA -0.397 57.700 58.000 0.162 0.000 1.017 98 F CB 1.009 40.047 39.000 0.064 0.000 1.301 98 F HN 0.934 nan 8.300 nan 0.000 0.492 99 G N -0.509 108.540 108.800 0.416 0.000 2.537 99 G HA2 0.414 4.374 3.960 0.000 0.000 0.297 99 G HA3 0.414 4.374 3.960 0.000 0.000 0.297 99 G C 0.844 175.906 174.900 0.271 0.000 1.310 99 G CA -0.287 44.969 45.100 0.260 0.000 1.027 99 G HN 0.866 nan 8.290 nan 0.000 0.505 100 G N -1.558 107.338 108.800 0.160 0.000 2.572 100 G HA2 0.448 4.409 3.960 0.000 0.000 0.216 100 G HA3 0.448 4.409 3.960 0.000 0.000 0.216 100 G C 0.993 175.904 174.900 0.018 0.000 1.133 100 G CA 1.014 46.184 45.100 0.116 0.000 0.791 100 G HN 2.011 nan 8.290 nan 0.000 0.538 101 G N -1.746 106.978 108.800 -0.127 0.000 2.785 101 G HA2 0.119 4.079 3.960 0.000 0.000 0.686 101 G HA3 0.119 4.079 3.960 0.000 0.000 0.686 101 G C -0.555 174.210 174.900 -0.226 0.000 1.155 101 G CA -0.324 44.438 45.100 -0.563 0.000 0.760 101 G HN 0.548 nan 8.290 nan 0.000 0.624 102 T N 3.249 117.697 114.554 -0.175 0.000 2.792 102 T HA 0.541 4.891 4.350 0.000 0.000 0.280 102 T C 0.373 175.070 174.700 -0.006 0.000 0.990 102 T CA -0.654 61.422 62.100 -0.040 0.000 0.960 102 T CB 1.339 70.206 68.868 -0.002 0.000 0.939 102 T HN 0.606 nan 8.240 nan 0.000 0.439 103 K N 2.194 122.603 120.400 0.016 0.000 2.174 103 K HA 0.536 4.857 4.320 0.000 0.000 0.275 103 K C -1.003 175.639 176.600 0.070 0.000 1.015 103 K CA -0.836 55.491 56.287 0.066 0.000 0.933 103 K CB 1.076 33.617 32.500 0.068 0.000 1.025 103 K HN 0.203 nan 8.250 nan 0.000 0.463 104 L N 2.698 123.997 121.223 0.128 0.000 2.404 104 L HA 0.277 4.617 4.340 0.000 0.000 0.272 104 L C -0.667 176.317 176.870 0.191 0.000 0.980 104 L CA -0.138 54.773 54.840 0.118 0.000 0.836 104 L CB 1.561 43.670 42.059 0.082 0.000 1.238 104 L HN 0.665 nan 8.230 nan 0.000 0.408 105 E N 4.269 124.562 120.200 0.156 0.000 2.222 105 E HA 0.520 4.870 4.350 0.000 0.000 0.267 105 E C -1.237 175.448 176.600 0.142 0.000 0.963 105 E CA -0.775 55.734 56.400 0.182 0.000 0.837 105 E CB 1.706 31.541 29.700 0.223 0.000 1.183 105 E HN 0.633 nan 8.360 nan 0.000 0.403 106 I N 3.326 123.957 120.570 0.101 0.000 2.382 106 I HA 0.170 4.340 4.170 0.000 0.000 0.286 106 I C -0.376 175.737 176.117 -0.008 0.000 1.002 106 I CA -0.823 60.499 61.300 0.038 0.000 1.135 106 I CB 1.473 39.476 38.000 0.006 0.000 1.288 106 I HN 0.408 nan 8.210 nan 0.000 0.448 107 K N 7.618 128.055 120.400 0.062 0.000 2.447 107 K HA 0.163 4.483 4.320 0.000 0.000 0.281 107 K C -0.378 176.228 176.600 0.009 0.000 1.031 107 K CA 0.340 56.701 56.287 0.124 0.000 1.019 107 K CB 0.458 33.027 32.500 0.115 0.000 0.918 107 K HN 0.590 nan 8.250 nan 0.000 0.476 108 R N 2.816 123.314 120.500 -0.003 0.000 2.799 108 R HA 0.585 4.925 4.340 0.000 0.000 0.270 108 R C -1.322 175.090 176.300 0.186 0.000 1.010 108 R CA -0.767 55.288 56.100 -0.074 0.000 0.916 108 R CB 1.417 31.466 30.300 -0.419 0.000 1.228 108 R HN 0.673 nan 8.270 nan 0.000 0.469 109 A N 2.271 125.170 122.820 0.132 0.000 2.488 109 A HA 0.185 4.505 4.320 0.000 0.000 0.249 109 A C -0.667 177.083 177.584 0.276 0.000 1.083 109 A CA -0.098 52.043 52.037 0.174 0.000 0.768 109 A CB -0.062 19.000 19.000 0.102 0.000 1.017 109 A HN 0.744 nan 8.150 nan 0.000 0.496 110 D N 0.643 121.211 120.400 0.279 0.000 2.515 110 D HA 0.378 5.018 4.640 0.000 0.000 0.232 110 D C 0.309 176.772 176.300 0.271 0.000 1.157 110 D CA 1.865 56.045 54.000 0.299 0.000 0.871 110 D CB 0.466 41.357 40.800 0.152 0.000 1.200 110 D HN 0.819 nan 8.370 nan 0.000 0.466 111 A N 0.644 123.664 122.820 0.332 0.000 2.515 111 A HA 0.767 5.087 4.320 0.000 0.000 0.298 111 A C -0.993 176.761 177.584 0.283 0.000 1.059 111 A CA -0.655 51.535 52.037 0.255 0.000 0.698 111 A CB 1.686 20.816 19.000 0.217 0.000 1.289 111 A HN 0.584 nan 8.150 nan 0.000 0.404 112 A N 2.477 125.421 122.820 0.206 0.000 2.306 112 A HA 0.796 5.116 4.320 0.000 0.000 0.314 112 A C -2.468 175.190 177.584 0.124 0.000 1.164 112 A CA -1.815 50.322 52.037 0.167 0.000 0.822 112 A CB 0.041 19.125 19.000 0.139 0.000 1.130 112 A HN 0.594 nan 8.150 nan 0.000 0.496 113 P HA 0.035 nan 4.420 nan 0.000 0.259 113 P C -0.321 177.021 177.300 0.071 0.000 1.211 113 P CA 0.432 63.570 63.100 0.064 0.000 0.810 113 P CB -0.133 31.429 31.700 -0.229 0.000 0.815 114 T N 3.812 118.437 114.554 0.118 0.000 2.961 114 T HA 0.150 4.500 4.350 0.000 0.000 0.270 114 T C 0.780 175.536 174.700 0.094 0.000 0.926 114 T CA -0.225 61.928 62.100 0.088 0.000 1.112 114 T CB -0.431 68.491 68.868 0.091 0.000 0.926 114 T HN 0.133 nan 8.240 nan 0.000 0.612 115 V N 3.586 123.533 119.914 0.055 0.000 2.686 115 V HA 0.372 4.492 4.120 0.000 0.000 0.295 115 V C 0.484 176.606 176.094 0.047 0.000 1.055 115 V CA -0.280 62.050 62.300 0.051 0.000 1.050 115 V CB 1.151 32.969 31.823 -0.008 0.000 0.984 115 V HN 0.874 nan 8.190 nan 0.000 0.482 116 S N 4.634 120.390 115.700 0.093 0.000 2.548 116 S HA 0.649 5.119 4.470 0.000 0.000 0.276 116 S C -0.724 173.869 174.600 -0.011 0.000 1.129 116 S CA -0.436 57.755 58.200 -0.015 0.000 0.931 116 S CB 1.881 65.110 63.200 0.048 0.000 1.068 116 S HN 0.661 nan 8.310 nan 0.000 0.480 117 I N 2.811 123.237 120.570 -0.239 0.000 2.509 117 I HA 0.634 4.804 4.170 0.000 0.000 0.293 117 I C -1.914 173.979 176.117 -0.374 0.000 1.020 117 I CA -1.138 60.119 61.300 -0.073 0.000 1.088 117 I CB 0.895 38.942 38.000 0.079 0.000 1.267 117 I HN 0.624 nan 8.210 nan 0.000 0.430 118 F N 8.162 128.127 119.950 0.025 0.000 2.499 118 F HA 0.517 5.044 4.527 0.000 0.000 0.333 118 F C -2.145 173.487 175.800 -0.279 0.000 1.138 118 F CA -2.112 55.824 58.000 -0.106 0.000 0.945 118 F CB 1.343 40.349 39.000 0.010 0.000 1.181 118 F HN 0.266 nan 8.300 nan 0.000 0.435 119 P HA 0.185 nan 4.420 nan 0.000 0.273 119 P C -2.644 174.500 177.300 -0.260 0.000 1.250 119 P CA -1.447 61.260 63.100 -0.654 0.000 0.793 119 P CB 0.053 31.226 31.700 -0.878 0.000 1.011 120 P HA -0.040 nan 4.420 nan 0.000 0.266 120 P C 0.128 177.317 177.300 -0.186 0.000 1.186 120 P CA 0.535 63.453 63.100 -0.303 0.000 0.767 120 P CB -0.027 31.331 31.700 -0.571 0.000 0.820 121 S N 0.999 116.622 115.700 -0.129 0.000 2.549 121 S HA 0.036 4.506 4.470 0.000 0.000 0.283 121 S C 1.220 175.778 174.600 -0.071 0.000 1.320 121 S CA -0.209 57.943 58.200 -0.080 0.000 1.058 121 S CB 0.169 63.329 63.200 -0.066 0.000 0.882 121 S HN 0.395 nan 8.310 nan 0.000 0.498 122 S N 2.794 118.469 115.700 -0.041 0.000 2.392 122 S HA -0.234 4.236 4.470 0.000 0.000 0.232 122 S C 1.524 176.110 174.600 -0.023 0.000 1.041 122 S CA 2.002 60.190 58.200 -0.021 0.000 1.026 122 S CB -0.541 62.656 63.200 -0.006 0.000 0.845 122 S HN 0.884 nan 8.310 nan 0.000 0.465 123 E N 1.349 121.532 120.200 -0.028 0.000 2.021 123 E HA -0.082 4.269 4.350 0.000 0.000 0.189 123 E C 2.188 178.768 176.600 -0.034 0.000 0.980 123 E CA 0.793 57.178 56.400 -0.025 0.000 0.803 123 E CB -0.489 29.196 29.700 -0.024 0.000 0.766 123 E HN 0.547 nan 8.360 nan 0.000 0.449 124 Q N 0.943 120.714 119.800 -0.049 0.000 2.207 124 Q HA -0.299 4.042 4.340 0.000 0.000 0.215 124 Q C 2.069 178.035 176.000 -0.056 0.000 1.006 124 Q CA 1.887 57.654 55.803 -0.059 0.000 0.903 124 Q CB -0.413 28.275 28.738 -0.084 0.000 0.947 124 Q HN 0.304 nan 8.270 nan 0.000 0.414 125 L N -0.103 121.083 121.223 -0.063 0.000 2.082 125 L HA -0.330 4.011 4.340 0.000 0.000 0.223 125 L C 2.539 179.402 176.870 -0.013 0.000 1.086 125 L CA 2.274 57.089 54.840 -0.042 0.000 0.793 125 L CB -1.360 40.689 42.059 -0.017 0.000 0.896 125 L HN 0.455 nan 8.230 nan 0.000 0.441 126 T N -2.373 112.176 114.554 -0.009 0.000 2.929 126 T HA -0.135 4.215 4.350 0.000 0.000 0.271 126 T C 1.940 176.638 174.700 -0.004 0.000 1.085 126 T CA 1.142 63.242 62.100 -0.001 0.000 1.125 126 T CB -0.453 68.415 68.868 -0.000 0.000 0.874 126 T HN 0.570 nan 8.240 nan 0.000 0.494 127 S N 1.191 116.883 115.700 -0.013 0.000 2.423 127 S HA 0.274 4.744 4.470 0.000 0.000 0.231 127 S C 1.989 176.584 174.600 -0.008 0.000 1.014 127 S CA 0.663 58.855 58.200 -0.013 0.000 0.965 127 S CB -0.633 62.554 63.200 -0.022 0.000 0.785 127 S HN 1.015 nan 8.310 nan 0.000 0.495 128 G N -0.424 108.372 108.800 -0.006 0.000 2.154 128 G HA2 0.157 4.118 3.960 0.000 0.000 0.186 128 G HA3 0.157 4.118 3.960 0.000 0.000 0.186 128 G C 0.166 175.065 174.900 -0.001 0.000 1.000 128 G CA -0.306 44.796 45.100 0.004 0.000 0.664 128 G HN 1.183 nan 8.290 nan 0.000 0.513 129 G N -1.118 107.669 108.800 -0.022 0.000 2.642 129 G HA2 0.949 4.910 3.960 0.000 0.000 0.293 129 G HA3 0.949 4.910 3.960 0.000 0.000 0.293 129 G C -0.714 174.137 174.900 -0.082 0.000 1.341 129 G CA -0.028 45.049 45.100 -0.038 0.000 0.916 129 G HN 1.725 nan 8.290 nan 0.000 0.474 130 A N 0.376 123.127 122.820 -0.115 0.000 2.547 130 A HA 0.678 4.998 4.320 0.000 0.000 0.279 130 A C -0.386 177.060 177.584 -0.229 0.000 1.088 130 A CA -0.455 51.441 52.037 -0.234 0.000 0.796 130 A CB 1.108 19.870 19.000 -0.396 0.000 1.308 130 A HN 0.838 nan 8.150 nan 0.000 0.415 131 S N 1.450 117.025 115.700 -0.208 0.000 2.410 131 S HA 0.433 4.903 4.470 0.000 0.000 0.304 131 S C 0.097 174.599 174.600 -0.163 0.000 1.095 131 S CA -0.427 57.663 58.200 -0.184 0.000 1.089 131 S CB 0.991 64.103 63.200 -0.147 0.000 0.968 131 S HN 0.609 nan 8.310 nan 0.000 0.480 132 V N 4.948 124.778 119.914 -0.141 0.000 2.432 132 V HA 0.302 4.422 4.120 0.000 0.000 0.271 132 V C 0.152 176.359 176.094 0.188 0.000 1.046 132 V CA -0.500 61.835 62.300 0.059 0.000 0.945 132 V CB 0.857 32.850 31.823 0.282 0.000 0.992 132 V HN 0.633 nan 8.190 nan 0.000 0.471 133 V N 4.105 124.180 119.914 0.269 0.000 2.630 133 V HA 0.494 4.614 4.120 0.000 0.000 0.305 133 V C -0.104 176.296 176.094 0.510 0.000 1.046 133 V CA -0.542 61.934 62.300 0.294 0.000 0.934 133 V CB 1.870 33.767 31.823 0.122 0.000 1.003 133 V HN 0.974 nan 8.190 nan 0.000 0.451 134 c N 5.163 123.991 118.600 0.380 0.000 2.397 134 c HA 0.696 5.266 4.570 0.000 0.000 0.325 134 c C -0.790 173.403 174.090 0.171 0.000 1.201 134 c CA -0.719 55.811 56.329 0.336 0.000 1.377 134 c CB -0.243 42.339 42.510 0.120 0.000 2.038 134 c HN 0.748 nan 8.230 nan 0.000 0.457 135 F N 6.215 126.320 119.950 0.258 0.000 2.415 135 F HA 0.564 5.092 4.527 0.000 0.000 0.348 135 F C 0.312 176.189 175.800 0.127 0.000 1.119 135 F CA -0.571 57.532 58.000 0.172 0.000 1.069 135 F CB 1.218 40.344 39.000 0.210 0.000 1.124 135 F HN 0.345 nan 8.300 nan 0.000 0.472 136 L N 4.811 126.174 121.223 0.234 0.000 2.356 136 L HA 0.422 4.762 4.340 0.000 0.000 0.264 136 L C -0.473 176.587 176.870 0.317 0.000 1.029 136 L CA -0.533 54.427 54.840 0.200 0.000 0.897 136 L CB 0.024 42.126 42.059 0.071 0.000 1.256 136 L HN 0.584 nan 8.230 nan 0.000 0.444 137 N N 2.014 120.878 118.700 0.272 0.000 2.495 137 N HA 0.189 4.929 4.740 0.000 0.000 0.280 137 N C -0.219 175.419 175.510 0.214 0.000 1.168 137 N CA -0.655 52.532 53.050 0.228 0.000 0.978 137 N CB 1.011 39.599 38.487 0.168 0.000 1.191 137 N HN 0.474 nan 8.380 nan 0.000 0.497 138 N N 0.015 118.787 118.700 0.121 0.000 2.667 138 N HA -0.213 4.527 4.740 0.000 0.000 0.263 138 N C -1.214 174.387 175.510 0.152 0.000 1.038 138 N CA 0.649 53.746 53.050 0.079 0.000 0.749 138 N CB -1.293 37.237 38.487 0.072 0.000 0.892 138 N HN 0.423 nan 8.380 nan 0.000 0.546 139 F N -1.657 118.354 119.950 0.102 0.000 2.712 139 F HA 0.893 5.420 4.527 0.000 0.000 0.367 139 F C -0.414 175.505 175.800 0.198 0.000 1.132 139 F CA -1.413 56.614 58.000 0.045 0.000 1.066 139 F CB 1.246 40.126 39.000 -0.201 0.000 1.416 139 F HN 0.012 nan 8.300 nan 0.000 0.515 140 Y N 0.459 120.960 120.300 0.336 0.000 2.554 140 Y HA 0.362 4.913 4.550 0.000 0.000 0.338 140 Y C -3.196 172.953 175.900 0.414 0.000 1.247 140 Y CA -2.104 56.134 58.100 0.231 0.000 1.255 140 Y CB 1.460 39.993 38.460 0.121 0.000 1.346 140 Y HN 0.572 nan 8.280 nan 0.000 0.481 141 P HA 0.126 nan 4.420 nan 0.000 0.274 141 P C 0.046 177.276 177.300 -0.116 0.000 1.246 141 P CA -0.163 62.436 63.100 -0.835 0.000 0.795 141 P CB 1.435 32.697 31.700 -0.730 0.000 1.006 142 K N 0.807 120.943 120.400 -0.439 0.000 2.173 142 K HA -0.218 4.103 4.320 0.000 0.000 0.207 142 K C 0.398 177.051 176.600 0.087 0.000 1.046 142 K CA 1.272 57.387 56.287 -0.286 0.000 0.929 142 K CB -0.645 31.464 32.500 -0.651 0.000 0.720 142 K HN 0.507 nan 8.250 nan 0.000 0.453 143 D N 1.014 121.402 120.400 -0.020 0.000 2.479 143 D HA 0.011 4.651 4.640 0.000 0.000 0.257 143 D C -0.561 175.824 176.300 0.142 0.000 1.230 143 D CA 0.598 54.600 54.000 0.003 0.000 0.912 143 D CB 0.024 40.777 40.800 -0.079 0.000 1.130 143 D HN 0.275 nan 8.370 nan 0.000 0.515 144 I N 2.749 123.404 120.570 0.141 0.000 2.746 144 I HA 0.266 4.436 4.170 0.000 0.000 0.290 144 I C -2.042 174.149 176.117 0.123 0.000 1.600 144 I CA -0.799 60.579 61.300 0.130 0.000 1.019 144 I CB 1.637 39.576 38.000 -0.101 0.000 1.426 144 I HN 0.407 nan 8.210 nan 0.000 0.460 145 N N 5.100 123.838 118.700 0.064 0.000 2.258 145 N HA 0.730 5.471 4.740 0.000 0.000 0.299 145 N C -1.583 173.942 175.510 0.025 0.000 1.047 145 N CA -0.473 52.625 53.050 0.080 0.000 0.814 145 N CB 2.448 40.976 38.487 0.068 0.000 1.413 145 N HN 0.484 nan 8.380 nan 0.000 0.478 146 V N 0.956 120.892 119.914 0.038 0.000 2.919 146 V HA 0.790 4.910 4.120 0.000 0.000 0.316 146 V C -1.168 174.933 176.094 0.013 0.000 1.077 146 V CA -0.609 61.673 62.300 -0.029 0.000 0.977 146 V CB 1.658 33.442 31.823 -0.065 0.000 1.039 146 V HN 0.763 nan 8.190 nan 0.000 0.441 147 K N 2.787 123.144 120.400 -0.072 0.000 2.464 147 K HA 0.453 4.773 4.320 0.000 0.000 0.253 147 K C -2.077 174.454 176.600 -0.114 0.000 0.933 147 K CA -0.577 55.715 56.287 0.008 0.000 0.801 147 K CB 2.075 34.585 32.500 0.018 0.000 1.271 147 K HN 0.718 nan 8.250 nan 0.000 0.430 148 W N 2.471 123.786 121.300 0.026 0.000 2.295 148 W HA 0.328 4.988 4.660 0.000 0.000 0.333 148 W C -0.434 176.101 176.519 0.027 0.000 0.990 148 W CA -0.512 56.859 57.345 0.042 0.000 1.453 148 W CB 1.239 30.733 29.460 0.056 0.000 1.263 148 W HN 0.378 nan 8.180 nan 0.000 0.380 149 K N 3.521 123.978 120.400 0.094 0.000 2.310 149 K HA 0.151 4.472 4.320 0.000 0.000 0.290 149 K C 1.183 177.818 176.600 0.058 0.000 1.077 149 K CA -0.107 56.207 56.287 0.046 0.000 0.922 149 K CB 0.671 33.156 32.500 -0.024 0.000 1.057 149 K HN 0.555 nan 8.250 nan 0.000 0.479 150 I N 1.466 122.058 120.570 0.037 0.000 2.179 150 I HA -0.317 3.853 4.170 0.000 0.000 0.242 150 I C 0.607 176.540 176.117 -0.307 0.000 1.088 150 I CA 1.949 63.211 61.300 -0.063 0.000 1.357 150 I CB 0.398 38.301 38.000 -0.161 0.000 1.051 150 I HN 0.708 nan 8.210 nan 0.000 0.409 151 D N -2.384 117.890 120.400 -0.211 0.000 1.979 151 D HA 0.169 4.809 4.640 0.000 0.000 0.399 151 D C 0.833 177.063 176.300 -0.116 0.000 1.016 151 D CA 0.953 54.829 54.000 -0.206 0.000 0.928 151 D CB 0.775 41.512 40.800 -0.104 0.000 1.739 151 D HN 0.392 nan 8.370 nan 0.000 0.537 152 G N -0.327 108.427 108.800 -0.078 0.000 3.408 152 G HA2 0.160 4.120 3.960 0.000 0.000 0.214 152 G HA3 0.160 4.120 3.960 0.000 0.000 0.214 152 G C 0.255 175.134 174.900 -0.036 0.000 1.557 152 G CA 0.249 45.318 45.100 -0.051 0.000 0.801 152 G HN 0.141 nan 8.290 nan 0.000 0.883 153 S N 0.589 116.270 115.700 -0.031 0.000 2.624 153 S HA 0.422 4.893 4.470 0.000 0.000 0.263 153 S C -0.079 174.515 174.600 -0.010 0.000 1.287 153 S CA -0.326 57.864 58.200 -0.018 0.000 0.990 153 S CB 1.723 64.915 63.200 -0.013 0.000 0.950 153 S HN 0.473 nan 8.310 nan 0.000 0.561 154 E N 0.458 120.664 120.200 0.009 0.000 2.277 154 E HA 0.408 4.758 4.350 0.000 0.000 0.274 154 E C -0.368 176.262 176.600 0.051 0.000 1.022 154 E CA -0.570 55.852 56.400 0.036 0.000 0.853 154 E CB 0.784 30.505 29.700 0.035 0.000 1.086 154 E HN 0.468 nan 8.360 nan 0.000 0.397 155 R N 1.627 122.189 120.500 0.104 0.000 2.744 155 R HA 0.154 4.494 4.340 0.000 0.000 0.279 155 R C -0.935 175.448 176.300 0.137 0.000 0.977 155 R CA -0.291 55.871 56.100 0.105 0.000 0.906 155 R CB 0.958 31.327 30.300 0.115 0.000 1.197 155 R HN 0.547 nan 8.270 nan 0.000 0.463 156 Q N 0.593 120.437 119.800 0.073 0.000 1.932 156 Q HA 0.202 4.542 4.340 0.000 0.000 0.191 156 Q C -1.018 174.988 176.000 0.011 0.000 0.777 156 Q CA -0.462 55.379 55.803 0.062 0.000 0.953 156 Q CB -0.177 28.602 28.738 0.068 0.000 1.231 156 Q HN 0.396 nan 8.270 nan 0.000 0.418 157 N N 1.933 120.627 118.700 -0.009 0.000 2.437 157 N HA 0.474 5.214 4.740 0.000 0.000 0.243 157 N C 0.116 175.587 175.510 -0.065 0.000 1.041 157 N CA 1.063 54.098 53.050 -0.025 0.000 0.940 157 N CB 0.674 39.154 38.487 -0.012 0.000 1.133 157 N HN 0.513 nan 8.380 nan 0.000 0.506 158 G N 2.015 110.774 108.800 -0.068 0.000 2.452 158 G HA2 -0.145 3.815 3.960 0.000 0.000 0.275 158 G HA3 -0.145 3.815 3.960 0.000 0.000 0.275 158 G C -0.909 173.890 174.900 -0.169 0.000 1.131 158 G CA 0.054 45.095 45.100 -0.098 0.000 1.031 158 G HN 0.506 nan 8.290 nan 0.000 0.511 159 V N 1.033 120.857 119.914 -0.149 0.000 2.531 159 V HA 0.703 4.823 4.120 0.000 0.000 0.301 159 V C 0.070 176.098 176.094 -0.110 0.000 1.034 159 V CA -1.050 61.126 62.300 -0.206 0.000 0.865 159 V CB 1.819 33.515 31.823 -0.212 0.000 0.995 159 V HN 0.372 nan 8.190 nan 0.000 0.424 160 L N 5.250 126.397 121.223 -0.127 0.000 2.296 160 L HA 0.562 4.902 4.340 0.000 0.000 0.286 160 L C 0.109 176.921 176.870 -0.095 0.000 1.023 160 L CA 0.091 54.884 54.840 -0.078 0.000 0.812 160 L CB 1.227 43.235 42.059 -0.084 0.000 1.223 160 L HN 0.583 nan 8.230 nan 0.000 0.421 161 N N 1.649 120.310 118.700 -0.064 0.000 2.314 161 N HA 0.517 5.257 4.740 0.000 0.000 0.294 161 N C -1.228 174.171 175.510 -0.185 0.000 1.029 161 N CA -0.358 52.558 53.050 -0.224 0.000 0.845 161 N CB 2.426 40.761 38.487 -0.253 0.000 1.321 161 N HN 0.461 nan 8.380 nan 0.000 0.481 162 S N 1.668 117.161 115.700 -0.345 0.000 2.541 162 S HA 0.592 5.062 4.470 0.000 0.000 0.280 162 S C -1.635 172.888 174.600 -0.129 0.000 1.112 162 S CA -0.713 57.460 58.200 -0.045 0.000 0.925 162 S CB 1.065 64.261 63.200 -0.007 0.000 1.067 162 S HN 0.427 nan 8.310 nan 0.000 0.479 163 W N 3.213 124.572 121.300 0.098 0.000 2.666 163 W HA 0.343 5.003 4.660 0.000 0.000 0.334 163 W C 0.713 177.275 176.519 0.071 0.000 1.051 163 W CA -0.799 56.623 57.345 0.129 0.000 1.224 163 W CB 1.839 31.423 29.460 0.207 0.000 1.405 163 W HN 0.819 nan 8.180 nan 0.000 0.513 164 T N -1.231 113.454 114.554 0.219 0.000 2.770 164 T HA 0.180 4.530 4.350 0.000 0.000 0.281 164 T C -0.238 174.448 174.700 -0.024 0.000 0.981 164 T CA -0.183 61.961 62.100 0.074 0.000 0.955 164 T CB 1.602 70.473 68.868 0.005 0.000 1.060 164 T HN 0.261 nan 8.240 nan 0.000 0.531 165 D N -0.883 119.448 120.400 -0.116 0.000 2.478 165 D HA 0.227 4.868 4.640 0.000 0.000 0.269 165 D C 0.015 175.956 176.300 -0.598 0.000 1.232 165 D CA -0.445 53.392 54.000 -0.272 0.000 1.059 165 D CB 0.733 41.484 40.800 -0.081 0.000 1.104 165 D HN 0.543 nan 8.370 nan 0.000 0.566 166 Q N 0.760 120.025 119.800 -0.892 0.000 2.311 166 Q HA 0.084 4.424 4.340 0.000 0.000 0.272 166 Q C -0.822 174.678 176.000 -0.833 0.000 1.012 166 Q CA 0.202 55.408 55.803 -0.996 0.000 0.891 166 Q CB 0.882 29.036 28.738 -0.973 0.000 1.201 166 Q HN 0.410 nan 8.270 nan 0.000 0.391 167 D N 0.215 120.316 120.400 -0.499 0.000 2.400 167 D HA -0.042 4.598 4.640 0.000 0.000 0.238 167 D C 0.399 176.553 176.300 -0.243 0.000 1.157 167 D CA 0.288 54.115 54.000 -0.289 0.000 0.889 167 D CB 0.835 41.529 40.800 -0.175 0.000 1.199 167 D HN 0.410 nan 8.370 nan 0.000 0.436 168 S N 1.727 117.384 115.700 -0.072 0.000 2.442 168 S HA -0.145 4.325 4.470 0.000 0.000 0.236 168 S C 1.056 175.675 174.600 0.031 0.000 1.007 168 S CA 1.160 59.398 58.200 0.063 0.000 0.965 168 S CB -0.055 63.201 63.200 0.093 0.000 0.773 168 S HN 0.476 nan 8.310 nan 0.000 0.504 169 K N 0.934 121.321 120.400 -0.020 0.000 2.418 169 K HA 0.128 4.448 4.320 0.000 0.000 0.208 169 K C 0.975 177.548 176.600 -0.046 0.000 1.261 169 K CA 0.787 57.064 56.287 -0.017 0.000 0.874 169 K CB -0.405 32.091 32.500 -0.006 0.000 1.451 169 K HN 0.234 nan 8.250 nan 0.000 0.466 170 D N 0.684 121.047 120.400 -0.063 0.000 2.336 170 D HA 0.039 4.680 4.640 0.000 0.000 0.229 170 D C -0.287 175.935 176.300 -0.130 0.000 1.061 170 D CA 0.206 54.163 54.000 -0.072 0.000 0.875 170 D CB -0.005 40.770 40.800 -0.043 0.000 0.904 170 D HN 0.023 nan 8.370 nan 0.000 0.525 171 S N -1.199 114.393 115.700 -0.179 0.000 3.270 171 S HA -0.251 4.219 4.470 0.000 0.000 0.330 171 S C 0.748 175.188 174.600 -0.266 0.000 1.222 171 S CA 1.268 59.304 58.200 -0.273 0.000 0.971 171 S CB -2.646 60.386 63.200 -0.280 0.000 1.007 171 S HN 0.844 nan 8.310 nan 0.000 0.614 172 T N -1.338 113.116 114.554 -0.166 0.000 2.847 172 T HA 0.667 5.017 4.350 0.000 0.000 0.279 172 T C 0.279 174.942 174.700 -0.063 0.000 0.984 172 T CA -0.622 61.462 62.100 -0.026 0.000 0.988 172 T CB 0.853 69.710 68.868 -0.018 0.000 1.040 172 T HN 0.271 nan 8.240 nan 0.000 0.528 173 Y N -0.537 119.541 120.300 -0.370 0.000 2.780 173 Y HA 0.669 5.219 4.550 0.000 0.000 0.340 173 Y C 0.819 176.460 175.900 -0.432 0.000 1.216 173 Y CA -1.146 56.713 58.100 -0.402 0.000 1.245 173 Y CB 1.622 39.799 38.460 -0.472 0.000 1.492 173 Y HN 0.741 nan 8.280 nan 0.000 0.660 174 S N 0.580 116.231 115.700 -0.082 0.000 2.580 174 S HA 0.405 4.875 4.470 0.000 0.000 0.281 174 S C -1.619 173.052 174.600 0.118 0.000 1.129 174 S CA -0.850 57.388 58.200 0.063 0.000 0.862 174 S CB 1.758 65.002 63.200 0.074 0.000 1.090 174 S HN 0.546 nan 8.310 nan 0.000 0.451 175 M N 2.093 121.747 119.600 0.091 0.000 2.446 175 M HA 0.660 5.140 4.480 0.000 0.000 0.294 175 M C -1.449 174.687 176.300 -0.273 0.000 1.158 175 M CA -0.312 54.807 55.300 -0.302 0.000 0.899 175 M CB 2.077 34.354 32.600 -0.539 0.000 1.687 175 M HN 0.567 nan 8.290 nan 0.000 0.455 176 S N 2.651 118.114 115.700 -0.396 0.000 2.532 176 S HA 0.451 4.921 4.470 0.000 0.000 0.318 176 S C -1.033 173.355 174.600 -0.353 0.000 1.083 176 S CA -0.420 57.501 58.200 -0.465 0.000 1.131 176 S CB 0.889 63.811 63.200 -0.463 0.000 0.973 176 S HN 0.700 nan 8.310 nan 0.000 0.468 177 S N 3.887 119.457 115.700 -0.216 0.000 2.438 177 S HA 0.614 5.084 4.470 0.000 0.000 0.293 177 S C -0.581 174.056 174.600 0.062 0.000 1.141 177 S CA -0.309 57.893 58.200 0.003 0.000 1.080 177 S CB 0.521 63.878 63.200 0.263 0.000 0.978 177 S HN 0.733 nan 8.310 nan 0.000 0.479 178 T N 5.772 120.255 114.554 -0.118 0.000 2.847 178 T HA 0.342 4.692 4.350 0.000 0.000 0.291 178 T C -0.906 173.508 174.700 -0.477 0.000 0.998 178 T CA -0.454 61.500 62.100 -0.242 0.000 0.967 178 T CB 0.976 69.725 68.868 -0.199 0.000 0.954 178 T HN 0.515 nan 8.240 nan 0.000 0.441 179 L N 4.347 125.054 121.223 -0.859 0.000 2.261 179 L HA 0.481 4.822 4.340 0.000 0.000 0.289 179 L C -0.061 176.536 176.870 -0.456 0.000 1.059 179 L CA 0.212 54.522 54.840 -0.883 0.000 0.816 179 L CB 0.488 41.682 42.059 -1.441 0.000 1.191 179 L HN 0.540 nan 8.230 nan 0.000 0.431 180 T N 6.877 121.252 114.554 -0.297 0.000 2.762 180 T HA 0.475 4.825 4.350 0.000 0.000 0.303 180 T C 0.346 174.968 174.700 -0.129 0.000 0.977 180 T CA -0.225 61.762 62.100 -0.188 0.000 0.961 180 T CB 0.046 68.828 68.868 -0.142 0.000 0.944 180 T HN 0.449 nan 8.240 nan 0.000 0.481 181 L N 2.200 123.364 121.223 -0.098 0.000 2.578 181 L HA 0.716 5.056 4.340 0.000 0.000 0.259 181 L C 1.043 177.910 176.870 -0.005 0.000 1.082 181 L CA -1.185 53.642 54.840 -0.022 0.000 0.843 181 L CB 0.946 43.037 42.059 0.053 0.000 1.535 181 L HN 0.530 nan 8.230 nan 0.000 0.510 182 T N -3.739 110.842 114.554 0.045 0.000 2.912 182 T HA 0.263 4.613 4.350 0.000 0.000 0.288 182 T C 0.603 175.358 174.700 0.091 0.000 1.030 182 T CA -0.814 61.312 62.100 0.043 0.000 1.020 182 T CB 2.076 70.970 68.868 0.042 0.000 1.056 182 T HN 0.625 nan 8.240 nan 0.000 0.480 183 K N 1.008 121.450 120.400 0.070 0.000 2.044 183 K HA -0.312 4.008 4.320 0.000 0.000 0.224 183 K C 1.493 178.193 176.600 0.168 0.000 1.056 183 K CA 2.658 59.009 56.287 0.107 0.000 0.962 183 K CB -0.443 32.099 32.500 0.069 0.000 0.730 183 K HN 0.732 nan 8.250 nan 0.000 0.453 184 D N -0.056 120.417 120.400 0.122 0.000 2.106 184 D HA -0.200 4.441 4.640 0.000 0.000 0.191 184 D C 1.936 178.332 176.300 0.161 0.000 0.997 184 D CA 1.552 55.623 54.000 0.119 0.000 0.834 184 D CB -0.217 40.631 40.800 0.080 0.000 0.956 184 D HN 0.430 nan 8.370 nan 0.000 0.448 185 E N -0.484 119.825 120.200 0.181 0.000 2.097 185 E HA -0.244 4.107 4.350 0.000 0.000 0.196 185 E C 2.118 178.941 176.600 0.372 0.000 1.000 185 E CA 0.997 57.547 56.400 0.251 0.000 0.804 185 E CB -0.275 29.541 29.700 0.194 0.000 0.740 185 E HN 0.359 nan 8.360 nan 0.000 0.454 186 Y N 1.054 121.481 120.300 0.212 0.000 2.263 186 Y HA -0.073 4.477 4.550 0.000 0.000 0.292 186 Y C 1.763 177.844 175.900 0.301 0.000 1.130 186 Y CA 1.489 59.745 58.100 0.259 0.000 1.179 186 Y CB 0.231 38.737 38.460 0.076 0.000 0.998 186 Y HN 0.036 nan 8.280 nan 0.000 0.532 187 E N 0.690 121.021 120.200 0.219 0.000 2.418 187 E HA -0.130 4.220 4.350 0.000 0.000 0.197 187 E C 1.160 177.763 176.600 0.005 0.000 1.026 187 E CA 0.834 57.295 56.400 0.102 0.000 0.862 187 E CB -0.114 29.663 29.700 0.129 0.000 0.799 187 E HN 0.680 nan 8.360 nan 0.000 0.518 188 R N 0.154 120.655 120.500 0.002 0.000 2.552 188 R HA 0.208 4.548 4.340 0.000 0.000 0.314 188 R C 0.060 176.030 176.300 -0.549 0.000 1.041 188 R CA -0.085 55.897 56.100 -0.197 0.000 1.076 188 R CB 0.230 30.422 30.300 -0.179 0.000 1.290 188 R HN -0.021 nan 8.270 nan 0.000 0.563 189 H N -0.654 118.351 119.070 -0.108 0.000 3.046 189 H HA 0.247 4.803 4.556 0.000 0.000 0.361 189 H C -0.682 174.395 175.328 -0.417 0.000 1.235 189 H CA -0.873 55.010 56.048 -0.275 0.000 1.146 189 H CB 2.185 31.737 29.762 -0.350 0.000 1.859 189 H HN -0.006 nan 8.280 nan 0.000 0.548 190 N N -0.047 118.424 118.700 -0.381 0.000 2.604 190 N HA -0.061 4.680 4.740 0.000 0.000 0.234 190 N C 0.108 175.283 175.510 -0.558 0.000 1.064 190 N CA 0.271 53.105 53.050 -0.360 0.000 1.202 190 N CB 0.081 38.445 38.487 -0.205 0.000 1.575 190 N HN 0.471 nan 8.380 nan 0.000 0.619 191 S N 1.159 116.599 115.700 -0.433 0.000 3.232 191 S HA 0.056 4.526 4.470 0.000 0.000 0.298 191 S C -0.704 173.608 174.600 -0.480 0.000 1.159 191 S CA -0.235 57.721 58.200 -0.407 0.000 1.240 191 S CB -1.629 61.431 63.200 -0.232 0.000 1.584 191 S HN 0.156 nan 8.310 nan 0.000 0.558 192 Y N 1.900 121.889 120.300 -0.519 0.000 2.346 192 Y HA 0.375 4.925 4.550 0.000 0.000 0.330 192 Y C 1.250 177.048 175.900 -0.170 0.000 1.178 192 Y CA -0.029 57.915 58.100 -0.260 0.000 1.331 192 Y CB 0.990 39.345 38.460 -0.175 0.000 1.253 192 Y HN 0.444 nan 8.280 nan 0.000 0.529 193 T N 1.857 116.451 114.554 0.068 0.000 2.912 193 T HA 0.264 4.614 4.350 0.000 0.000 0.299 193 T C -1.529 172.963 174.700 -0.346 0.000 1.052 193 T CA -0.715 61.331 62.100 -0.090 0.000 0.996 193 T CB 1.228 70.038 68.868 -0.097 0.000 1.070 193 T HN 0.746 nan 8.240 nan 0.000 0.465 194 c N 3.775 122.114 118.600 -0.435 0.000 2.301 194 c HA 0.552 5.122 4.570 0.000 0.000 0.313 194 c C 0.198 174.077 174.090 -0.353 0.000 1.121 194 c CA -0.544 55.379 56.329 -0.677 0.000 1.507 194 c CB -1.356 40.771 42.510 -0.638 0.000 1.975 194 c HN 0.998 nan 8.230 nan 0.000 0.425 195 E N 4.151 124.172 120.200 -0.298 0.000 2.081 195 E HA 0.582 4.932 4.350 0.000 0.000 0.276 195 E C -0.300 176.214 176.600 -0.143 0.000 0.950 195 E CA -0.200 56.098 56.400 -0.169 0.000 0.776 195 E CB 1.141 30.770 29.700 -0.117 0.000 1.094 195 E HN 0.858 nan 8.360 nan 0.000 0.402 196 A N 4.151 126.900 122.820 -0.119 0.000 2.260 196 A HA 0.317 4.637 4.320 0.000 0.000 0.312 196 A C -0.254 177.294 177.584 -0.061 0.000 1.321 196 A CA -0.588 51.388 52.037 -0.103 0.000 0.928 196 A CB 0.772 19.696 19.000 -0.127 0.000 1.158 196 A HN 0.581 nan 8.150 nan 0.000 0.542 197 T N 3.833 118.362 114.554 -0.041 0.000 2.891 197 T HA 0.274 4.624 4.350 0.000 0.000 0.315 197 T C -0.214 174.493 174.700 0.012 0.000 1.054 197 T CA 0.107 62.196 62.100 -0.019 0.000 0.958 197 T CB -0.443 68.413 68.868 -0.021 0.000 1.008 197 T HN 0.708 nan 8.240 nan 0.000 0.521 198 H N 2.261 121.269 119.070 -0.104 0.000 2.529 198 H HA 0.327 4.884 4.556 0.000 0.000 0.348 198 H C 0.166 175.450 175.328 -0.074 0.000 1.152 198 H CA -0.933 55.044 56.048 -0.118 0.000 1.202 198 H CB 1.304 30.962 29.762 -0.173 0.000 1.562 198 H HN 0.404 nan 8.280 nan 0.000 0.515 199 K N 3.091 123.033 120.400 -0.764 0.000 2.360 199 K HA 0.013 4.333 4.320 0.000 0.000 0.225 199 K C -0.531 175.819 176.600 -0.417 0.000 1.246 199 K CA 0.671 56.642 56.287 -0.528 0.000 1.198 199 K CB -0.447 31.751 32.500 -0.502 0.000 1.348 199 K HN 0.707 nan 8.250 nan 0.000 0.232 200 T N -2.632 111.810 114.554 -0.186 0.000 3.339 200 T HA 0.058 4.408 4.350 0.000 0.000 0.280 200 T C -0.475 174.224 174.700 -0.001 0.000 0.857 200 T CA -0.562 61.517 62.100 -0.035 0.000 0.838 200 T CB 0.551 69.486 68.868 0.112 0.000 1.241 200 T HN 0.114 nan 8.240 nan 0.000 0.713 201 S N 0.989 116.680 115.700 -0.016 0.000 2.599 201 S HA 0.377 4.847 4.470 0.000 0.000 0.269 201 S C 0.754 175.342 174.600 -0.019 0.000 1.135 201 S CA -0.236 57.960 58.200 -0.006 0.000 1.027 201 S CB 1.733 64.941 63.200 0.013 0.000 1.129 201 S HN 0.244 nan 8.310 nan 0.000 0.458 202 T N 2.095 116.635 114.554 -0.023 0.000 2.737 202 T HA -0.072 4.278 4.350 0.000 0.000 0.269 202 T C 0.744 175.432 174.700 -0.020 0.000 1.040 202 T CA 1.599 63.684 62.100 -0.025 0.000 1.142 202 T CB -0.113 68.742 68.868 -0.021 0.000 0.861 202 T HN 0.544 nan 8.240 nan 0.000 0.456 203 S N 4.110 119.801 115.700 -0.015 0.000 2.448 203 S HA 0.363 4.833 4.470 0.000 0.000 0.279 203 S C -2.363 172.228 174.600 -0.015 0.000 1.195 203 S CA -1.159 57.032 58.200 -0.015 0.000 1.051 203 S CB 1.246 64.440 63.200 -0.011 0.000 0.948 203 S HN 0.485 nan 8.310 nan 0.000 0.493 204 P HA 0.156 nan 4.420 nan 0.000 0.269 204 P C -0.630 176.654 177.300 -0.027 0.000 1.209 204 P CA -0.420 62.666 63.100 -0.025 0.000 0.776 204 P CB 0.387 32.067 31.700 -0.033 0.000 0.876 205 I N 2.806 123.359 120.570 -0.029 0.000 2.452 205 I HA 0.067 4.237 4.170 0.000 0.000 0.287 205 I C 0.369 176.455 176.117 -0.052 0.000 1.079 205 I CA 0.213 61.493 61.300 -0.032 0.000 1.387 205 I CB 0.500 38.482 38.000 -0.029 0.000 1.404 205 I HN 0.063 nan 8.210 nan 0.000 0.522 206 V N 7.145 127.031 119.914 -0.048 0.000 2.531 206 V HA 0.558 4.678 4.120 0.000 0.000 0.301 206 V C -0.150 175.913 176.094 -0.052 0.000 1.034 206 V CA -0.826 61.437 62.300 -0.062 0.000 0.865 206 V CB 1.754 33.544 31.823 -0.055 0.000 0.995 206 V HN 0.496 nan 8.190 nan 0.000 0.424 207 K N 3.049 123.411 120.400 -0.063 0.000 2.443 207 K HA 0.822 5.142 4.320 0.000 0.000 0.252 207 K C -0.734 175.851 176.600 -0.024 0.000 0.933 207 K CA -0.336 55.927 56.287 -0.040 0.000 0.792 207 K CB 2.424 34.899 32.500 -0.043 0.000 1.185 207 K HN 0.926 nan 8.250 nan 0.000 0.425 208 S N 0.989 116.705 115.700 0.028 0.000 2.625 208 S HA 0.779 5.249 4.470 0.000 0.000 0.271 208 S C -0.908 173.811 174.600 0.198 0.000 1.161 208 S CA -1.040 57.215 58.200 0.093 0.000 0.820 208 S CB 1.254 64.447 63.200 -0.011 0.000 1.137 208 S HN 0.474 nan 8.310 nan 0.000 0.470 209 F N -0.445 119.544 119.950 0.066 0.000 2.588 209 F HA 0.779 5.306 4.527 0.000 0.000 0.314 209 F C 0.184 176.049 175.800 0.108 0.000 1.069 209 F CA -1.024 57.026 58.000 0.083 0.000 0.931 209 F CB 1.316 40.383 39.000 0.113 0.000 1.260 209 F HN 0.486 nan 8.300 nan 0.000 0.465 210 N N 0.565 119.292 118.700 0.045 0.000 2.368 210 N HA 0.210 4.950 4.740 0.000 0.000 0.178 210 N C -0.298 175.204 175.510 -0.014 0.000 1.076 210 N CA 0.230 53.233 53.050 -0.080 0.000 0.889 210 N CB 0.209 38.682 38.487 -0.022 0.000 1.040 210 N HN 0.693 nan 8.380 nan 0.000 0.463 211 R N 0.000 120.642 120.500 0.236 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.272 56.100 0.287 0.000 0.921 211 R CB 0.000 30.437 30.300 0.229 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535