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 1mam_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIY NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLNQ EDMATYIcQQ GNTLPFTFGS 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 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.009 54.000 0.016 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 I N 0.986 121.571 120.570 0.024 0.000 2.533 2 I HA -0.003 4.038 4.170 -0.215 0.000 0.284 2 I C 0.569 176.699 176.117 0.021 0.000 1.109 2 I CA 0.327 61.641 61.300 0.023 0.000 1.412 2 I CB 0.202 38.216 38.000 0.023 0.000 1.396 2 I HN -0.031 nan 8.210 nan 0.000 0.543 3 Q N 6.070 125.882 119.800 0.020 0.000 2.278 3 Q HA 0.464 4.676 4.340 -0.215 0.000 0.257 3 Q C -0.804 175.206 176.000 0.016 0.000 0.928 3 Q CA -0.854 54.963 55.803 0.023 0.000 0.932 3 Q CB 1.863 30.616 28.738 0.024 0.000 1.221 3 Q HN 0.453 nan 8.270 nan 0.000 0.434 4 M N 1.746 121.353 119.600 0.013 0.000 2.209 4 M HA 0.287 4.638 4.480 -0.215 0.000 0.355 4 M C -0.744 175.569 176.300 0.023 0.000 1.171 4 M CA 0.081 55.380 55.300 -0.001 0.000 1.069 4 M CB 1.828 34.408 32.600 -0.034 0.000 1.622 4 M HN 0.415 nan 8.290 nan 0.000 0.459 5 T N 4.298 118.869 114.554 0.029 0.000 2.809 5 T HA 0.479 4.701 4.350 -0.215 0.000 0.284 5 T C -0.779 173.959 174.700 0.063 0.000 0.992 5 T CA -0.707 61.420 62.100 0.044 0.000 0.957 5 T CB 0.863 69.756 68.868 0.041 0.000 0.942 5 T HN 0.514 nan 8.240 nan 0.000 0.439 6 Q N 2.098 121.945 119.800 0.077 0.000 2.394 6 Q HA 0.370 4.581 4.340 -0.215 0.000 0.259 6 Q C -0.188 175.867 176.000 0.092 0.000 1.021 6 Q CA -0.513 55.356 55.803 0.111 0.000 0.805 6 Q CB 1.507 30.331 28.738 0.143 0.000 1.226 6 Q HN 0.495 nan 8.270 nan 0.000 0.476 7 T N 2.033 116.640 114.554 0.088 0.000 2.899 7 T HA 0.155 4.376 4.350 -0.215 0.000 0.295 7 T C -0.300 174.449 174.700 0.081 0.000 1.033 7 T CA 0.323 62.465 62.100 0.070 0.000 1.084 7 T CB 0.506 69.411 68.868 0.061 0.000 0.979 7 T HN 0.762 nan 8.240 nan 0.000 0.532 8 T N 2.135 116.728 114.554 0.065 0.000 0.709 8 T HA -0.141 4.081 4.350 -0.215 0.000 0.756 8 T C 0.865 175.615 174.700 0.083 0.000 0.989 8 T CA 0.374 62.516 62.100 0.068 0.000 3.990 8 T CB -1.202 67.709 68.868 0.072 0.000 2.255 8 T HN 0.742 nan 8.240 nan 0.000 0.391 9 S N 0.192 115.933 115.700 0.068 0.000 2.505 9 S HA 0.459 4.800 4.470 -0.215 0.000 0.216 9 S C 0.681 175.324 174.600 0.073 0.000 1.018 9 S CA -0.249 57.994 58.200 0.072 0.000 0.911 9 S CB 0.847 64.077 63.200 0.050 0.000 0.818 9 S HN 0.684 nan 8.310 nan 0.000 0.497 10 S N 1.147 116.886 115.700 0.064 0.000 2.541 10 S HA 0.809 5.150 4.470 -0.215 0.000 0.280 10 S C -1.549 173.093 174.600 0.069 0.000 1.112 10 S CA -0.590 57.649 58.200 0.066 0.000 0.925 10 S CB 2.043 65.267 63.200 0.041 0.000 1.067 10 S HN 0.338 nan 8.310 nan 0.000 0.479 11 L N 2.062 123.335 121.223 0.084 0.000 2.506 11 L HA 0.816 5.028 4.340 -0.215 0.000 0.257 11 L C -1.111 175.813 176.870 0.090 0.000 0.964 11 L CA 0.047 54.934 54.840 0.077 0.000 0.836 11 L CB 2.223 44.326 42.059 0.074 0.000 1.384 11 L HN 0.585 nan 8.230 nan 0.000 0.410 12 S N 2.288 118.037 115.700 0.081 0.000 2.614 12 S HA 0.981 5.322 4.470 -0.215 0.000 0.288 12 S C -1.325 173.315 174.600 0.066 0.000 1.137 12 S CA 0.104 58.363 58.200 0.098 0.000 0.992 12 S CB 1.408 64.687 63.200 0.133 0.000 1.026 12 S HN 1.117 nan 8.310 nan 0.000 0.486 13 A N 2.596 125.447 122.820 0.053 0.000 2.520 13 A HA 0.666 4.858 4.320 -0.215 0.000 0.298 13 A C 0.590 178.178 177.584 0.006 0.000 1.051 13 A CA -0.494 51.555 52.037 0.020 0.000 0.690 13 A CB 1.312 20.311 19.000 -0.001 0.000 1.281 13 A HN 0.638 nan 8.150 nan 0.000 0.402 14 S N 0.323 116.017 115.700 -0.009 0.000 2.423 14 S HA 0.057 4.399 4.470 -0.215 0.000 0.231 14 S C 0.719 175.296 174.600 -0.039 0.000 1.014 14 S CA 1.135 59.319 58.200 -0.027 0.000 0.965 14 S CB -1.020 62.165 63.200 -0.025 0.000 0.785 14 S HN 2.030 nan 8.310 nan 0.000 0.495 15 L N -1.637 119.564 121.223 -0.037 0.000 2.932 15 L HA -0.124 4.087 4.340 -0.215 0.000 0.604 15 L C 0.041 176.886 176.870 -0.042 0.000 1.002 15 L CA 0.591 55.405 54.840 -0.043 0.000 1.316 15 L CB -1.361 40.675 42.059 -0.039 0.000 1.668 15 L HN 0.180 nan 8.230 nan 0.000 0.803 16 G N 1.485 110.257 108.800 -0.047 0.000 4.080 16 G HA2 0.019 3.850 3.960 -0.215 0.000 0.219 16 G HA3 0.019 3.850 3.960 -0.215 0.000 0.219 16 G C -0.062 174.803 174.900 -0.057 0.000 0.843 16 G CA 0.137 45.208 45.100 -0.049 0.000 0.856 16 G HN 0.846 nan 8.290 nan 0.000 0.616 17 D N 0.151 120.515 120.400 -0.060 0.000 2.432 17 D HA 0.428 4.939 4.640 -0.215 0.000 0.258 17 D C -0.099 176.148 176.300 -0.087 0.000 1.146 17 D CA -0.393 53.569 54.000 -0.062 0.000 1.015 17 D CB 1.558 42.330 40.800 -0.048 0.000 1.107 17 D HN 0.182 nan 8.370 nan 0.000 0.529 18 R N 0.812 121.263 120.500 -0.082 0.000 2.275 18 R HA 0.388 4.599 4.340 -0.215 0.000 0.326 18 R C -1.279 174.963 176.300 -0.097 0.000 0.973 18 R CA -0.489 55.550 56.100 -0.102 0.000 0.854 18 R CB 0.558 30.806 30.300 -0.087 0.000 1.156 18 R HN 0.148 nan 8.270 nan 0.000 0.487 19 V N 3.809 123.648 119.914 -0.125 0.000 2.607 19 V HA 0.346 4.337 4.120 -0.215 0.000 0.289 19 V C 0.072 176.085 176.094 -0.136 0.000 1.053 19 V CA -0.084 62.145 62.300 -0.118 0.000 0.996 19 V CB 1.862 33.603 31.823 -0.138 0.000 0.995 19 V HN 0.809 nan 8.190 nan 0.000 0.476 20 T N 5.434 119.924 114.554 -0.106 0.000 2.861 20 T HA 0.668 4.889 4.350 -0.215 0.000 0.287 20 T C -0.857 173.789 174.700 -0.089 0.000 1.003 20 T CA -0.232 61.800 62.100 -0.114 0.000 0.977 20 T CB 1.499 70.324 68.868 -0.072 0.000 0.996 20 T HN 0.591 nan 8.240 nan 0.000 0.448 21 I N 1.448 121.943 120.570 -0.125 0.000 2.534 21 I HA 0.660 4.701 4.170 -0.215 0.000 0.288 21 I C -0.550 175.625 176.117 0.096 0.000 1.077 21 I CA -0.207 61.080 61.300 -0.021 0.000 1.051 21 I CB 1.977 39.959 38.000 -0.030 0.000 1.234 21 I HN 0.494 nan 8.210 nan 0.000 0.425 22 S N 5.567 121.383 115.700 0.193 0.000 2.610 22 S HA 0.644 4.985 4.470 -0.215 0.000 0.273 22 S C -0.729 174.094 174.600 0.373 0.000 1.274 22 S CA -0.497 57.866 58.200 0.273 0.000 1.023 22 S CB 1.081 64.374 63.200 0.155 0.000 0.962 22 S HN 0.842 nan 8.310 nan 0.000 0.523 23 c N 3.038 121.839 118.600 0.335 0.000 2.642 23 c HA 0.668 5.109 4.570 -0.215 0.000 0.344 23 c C -0.590 173.599 174.090 0.165 0.000 1.110 23 c CA -0.674 55.763 56.329 0.180 0.000 1.298 23 c CB 0.789 43.282 42.510 -0.029 0.000 1.827 23 c HN 1.053 nan 8.230 nan 0.000 0.467 24 R N 4.104 124.667 120.500 0.104 0.000 2.562 24 R HA 0.809 5.020 4.340 -0.215 0.000 0.298 24 R C -0.454 175.887 176.300 0.068 0.000 0.961 24 R CA -0.135 56.025 56.100 0.100 0.000 0.881 24 R CB 1.676 32.017 30.300 0.069 0.000 1.159 24 R HN 0.923 nan 8.270 nan 0.000 0.450 25 A N 1.611 124.482 122.820 0.085 0.000 2.306 25 A HA 0.317 4.508 4.320 -0.215 0.000 0.330 25 A C 0.667 178.273 177.584 0.036 0.000 1.146 25 A CA -0.388 51.675 52.037 0.043 0.000 0.827 25 A CB 1.389 20.420 19.000 0.052 0.000 1.178 25 A HN 0.930 nan 8.150 nan 0.000 0.490 26 S N 0.197 115.911 115.700 0.024 0.000 2.501 26 S HA 0.140 4.481 4.470 -0.215 0.000 0.220 26 S C 0.572 175.183 174.600 0.018 0.000 0.997 26 S CA 0.534 58.746 58.200 0.021 0.000 0.919 26 S CB -0.074 63.138 63.200 0.020 0.000 0.778 26 S HN 0.696 nan 8.310 nan 0.000 0.523 27 Q N 1.171 120.982 119.800 0.019 0.000 2.399 27 Q HA 0.426 4.637 4.340 -0.215 0.000 0.276 27 Q C -1.356 174.642 176.000 -0.004 0.000 1.098 27 Q CA -0.709 55.103 55.803 0.016 0.000 0.827 27 Q CB 1.607 30.366 28.738 0.035 0.000 1.386 27 Q HN 0.191 nan 8.270 nan 0.000 0.443 28 D N 1.407 121.774 120.400 -0.056 0.000 2.493 28 D HA -0.045 4.467 4.640 -0.215 0.000 0.240 28 D C 0.082 176.284 176.300 -0.164 0.000 1.142 28 D CA 0.520 54.406 54.000 -0.190 0.000 0.872 28 D CB 0.872 41.433 40.800 -0.399 0.000 1.173 28 D HN 0.521 nan 8.370 nan 0.000 0.467 29 I N 3.895 124.408 120.570 -0.094 0.000 4.018 29 I HA 0.050 4.091 4.170 -0.215 0.000 0.337 29 I C -0.056 176.235 176.117 0.289 0.000 1.327 29 I CA -0.182 61.174 61.300 0.094 0.000 1.100 29 I CB -0.318 37.704 38.000 0.038 0.000 1.025 29 I HN 0.395 nan 8.210 nan 0.000 0.396 30 Y N 1.546 121.978 120.300 0.220 0.000 3.001 30 Y HA -0.357 4.064 4.550 -0.215 0.000 0.207 30 Y C 1.123 177.055 175.900 0.052 0.000 1.231 30 Y CA 0.574 58.791 58.100 0.196 0.000 1.024 30 Y CB -2.568 36.069 38.460 0.293 0.000 1.267 30 Y HN 0.378 nan 8.280 nan 0.000 0.501 31 N N -2.950 115.798 118.700 0.079 0.000 2.778 31 N HA -0.284 4.327 4.740 -0.215 0.000 0.249 31 N C -0.609 174.602 175.510 -0.498 0.000 1.069 31 N CA 1.417 54.325 53.050 -0.236 0.000 0.831 31 N CB -1.081 37.089 38.487 -0.528 0.000 1.142 31 N HN 0.609 nan 8.380 nan 0.000 0.573 32 Y N 0.961 121.199 120.300 -0.103 0.000 2.667 32 Y HA 0.455 4.876 4.550 -0.215 0.000 0.340 32 Y C 0.541 176.310 175.900 -0.219 0.000 1.303 32 Y CA -0.101 57.989 58.100 -0.017 0.000 1.769 32 Y CB 0.216 38.729 38.460 0.089 0.000 1.804 32 Y HN 0.127 nan 8.280 nan 0.000 0.451 33 L N 2.619 123.677 121.223 -0.275 0.000 2.356 33 L HA 0.581 4.792 4.340 -0.215 0.000 0.277 33 L C -1.299 175.379 176.870 -0.319 0.000 0.996 33 L CA -0.475 54.093 54.840 -0.453 0.000 0.822 33 L CB 0.953 42.495 42.059 -0.863 0.000 1.256 33 L HN 0.281 nan 8.230 nan 0.000 0.413 34 N N 3.700 122.200 118.700 -0.333 0.000 2.314 34 N HA 0.441 5.053 4.740 -0.215 0.000 0.304 34 N C -1.803 173.518 175.510 -0.315 0.000 1.073 34 N CA -0.215 52.692 53.050 -0.238 0.000 0.822 34 N CB 1.530 39.900 38.487 -0.196 0.000 1.280 34 N HN 0.479 nan 8.380 nan 0.000 0.489 35 W N 1.407 122.602 121.300 -0.174 0.000 2.475 35 W HA 0.436 4.967 4.660 -0.216 0.000 0.317 35 W C -0.593 175.781 176.519 -0.243 0.000 1.046 35 W CA -0.519 56.781 57.345 -0.075 0.000 1.215 35 W CB 0.862 30.308 29.460 -0.023 0.000 1.335 35 W HN 0.384 nan 8.180 nan 0.000 0.471 36 Y N 0.997 121.473 120.300 0.293 0.000 2.549 36 Y HA 0.397 4.818 4.550 -0.215 0.000 0.339 36 Y C -0.054 175.904 175.900 0.097 0.000 1.053 36 Y CA -1.486 56.700 58.100 0.144 0.000 1.105 36 Y CB 1.799 40.320 38.460 0.101 0.000 1.258 36 Y HN 0.260 nan 8.280 nan 0.000 0.478 37 Q N 2.118 121.971 119.800 0.089 0.000 2.333 37 Q HA 0.317 4.529 4.340 -0.215 0.000 0.265 37 Q C -1.456 174.467 176.000 -0.127 0.000 0.989 37 Q CA -0.761 54.925 55.803 -0.195 0.000 0.842 37 Q CB 1.538 30.163 28.738 -0.188 0.000 1.262 37 Q HN 0.758 nan 8.270 nan 0.000 0.451 38 Q N 3.448 123.137 119.800 -0.184 0.000 2.333 38 Q HA 0.307 4.519 4.340 -0.215 0.000 0.265 38 Q C -1.016 174.911 176.000 -0.121 0.000 0.989 38 Q CA -0.806 54.933 55.803 -0.107 0.000 0.842 38 Q CB 1.093 29.785 28.738 -0.077 0.000 1.262 38 Q HN 0.344 nan 8.270 nan 0.000 0.451 39 K N 3.534 123.886 120.400 -0.080 0.000 2.107 39 K HA 0.236 4.427 4.320 -0.215 0.000 0.251 39 K C -1.874 174.701 176.600 -0.041 0.000 1.012 39 K CA -2.166 54.086 56.287 -0.059 0.000 0.920 39 K CB 0.425 32.902 32.500 -0.039 0.000 1.033 39 K HN 0.419 nan 8.250 nan 0.000 0.478 40 P HA -0.172 nan 4.420 nan 0.000 0.217 40 P C 0.045 177.337 177.300 -0.013 0.000 1.148 40 P CA 1.375 64.467 63.100 -0.013 0.000 0.828 40 P CB 0.109 31.806 31.700 -0.004 0.000 0.783 41 D N -1.758 118.632 120.400 -0.016 0.000 2.447 41 D HA 0.040 4.551 4.640 -0.215 0.000 0.265 41 D C 1.658 177.945 176.300 -0.023 0.000 1.250 41 D CA 0.026 54.017 54.000 -0.016 0.000 1.046 41 D CB -0.229 40.563 40.800 -0.013 0.000 1.095 41 D HN 0.016 nan 8.370 nan 0.000 0.555 42 G N 0.333 109.119 108.800 -0.023 0.000 3.676 42 G HA2 -0.378 3.454 3.960 -0.215 0.000 0.271 42 G HA3 -0.378 3.454 3.960 -0.215 0.000 0.271 42 G C 0.863 175.741 174.900 -0.036 0.000 0.946 42 G CA 2.478 47.560 45.100 -0.030 0.000 0.788 42 G HN 0.953 nan 8.290 nan 0.000 1.315 43 T N -0.570 113.968 114.554 -0.027 0.000 2.778 43 T HA 0.278 4.499 4.350 -0.215 0.000 0.282 43 T C 0.483 175.167 174.700 -0.028 0.000 0.983 43 T CA 0.955 63.041 62.100 -0.023 0.000 1.193 43 T CB -0.002 68.857 68.868 -0.014 0.000 0.938 43 T HN 2.190 nan 8.240 nan 0.000 0.523 44 V N 3.962 123.865 119.914 -0.018 0.000 4.438 44 V HA -0.139 3.852 4.120 -0.215 0.000 0.425 44 V C -0.302 175.825 176.094 0.055 0.000 0.682 44 V CA 1.152 63.468 62.300 0.027 0.000 1.725 44 V CB -1.163 30.679 31.823 0.032 0.000 2.088 44 V HN 1.135 nan 8.190 nan 0.000 0.484 45 K N 6.809 127.242 120.400 0.055 0.000 2.371 45 K HA 0.602 4.793 4.320 -0.215 0.000 0.251 45 K C -0.481 176.085 176.600 -0.056 0.000 0.934 45 K CA -0.963 55.312 56.287 -0.019 0.000 0.798 45 K CB 2.205 34.664 32.500 -0.069 0.000 1.204 45 K HN 0.610 nan 8.250 nan 0.000 0.427 46 L N 5.474 126.558 121.223 -0.232 0.000 2.290 46 L HA 0.197 4.408 4.340 -0.215 0.000 0.284 46 L C 0.138 176.795 176.870 -0.354 0.000 1.078 46 L CA 0.284 54.860 54.840 -0.440 0.000 0.815 46 L CB 0.474 42.259 42.059 -0.458 0.000 1.162 46 L HN 0.797 nan 8.230 nan 0.000 0.435 47 L N 5.769 126.854 121.223 -0.231 0.000 2.349 47 L HA 0.311 4.522 4.340 -0.215 0.000 0.200 47 L C 0.290 177.161 176.870 0.000 0.000 1.064 47 L CA 0.505 55.257 54.840 -0.146 0.000 0.821 47 L CB 0.319 42.236 42.059 -0.237 0.000 1.027 47 L HN 0.508 nan 8.230 nan 0.000 0.476 48 I N -0.717 119.881 120.570 0.047 0.000 2.656 48 I HA 0.260 4.301 4.170 -0.215 0.000 0.292 48 I C -1.390 174.810 176.117 0.139 0.000 1.144 48 I CA -0.882 60.482 61.300 0.107 0.000 1.038 48 I CB 2.360 40.431 38.000 0.119 0.000 1.244 48 I HN -0.082 nan 8.210 nan 0.000 0.420 49 Y N 3.424 123.750 120.300 0.043 0.000 2.524 49 Y HA 0.594 5.015 4.550 -0.215 0.000 0.344 49 Y C -0.270 175.707 175.900 0.130 0.000 1.012 49 Y CA -2.299 55.822 58.100 0.036 0.000 1.068 49 Y CB 0.297 38.776 38.460 0.032 0.000 1.249 49 Y HN 0.564 nan 8.280 nan 0.000 0.468 50 Y N 1.928 122.208 120.300 -0.035 0.000 3.001 50 Y HA -0.306 4.115 4.550 -0.215 0.000 0.187 50 Y C 0.925 176.756 175.900 -0.115 0.000 1.462 50 Y CA 1.306 59.335 58.100 -0.118 0.000 0.936 50 Y CB -1.766 36.627 38.460 -0.113 0.000 1.337 50 Y HN 1.051 nan 8.280 nan 0.000 0.428 51 T N -1.040 113.415 114.554 -0.165 0.000 6.478 51 T HA -0.311 3.910 4.350 -0.215 0.000 0.314 51 T C 0.962 175.677 174.700 0.025 0.000 1.477 51 T CA 2.268 64.345 62.100 -0.037 0.000 2.503 51 T CB -1.481 67.348 68.868 -0.065 0.000 2.322 51 T HN 1.374 nan 8.240 nan 0.000 1.095 52 S N -3.159 112.524 115.700 -0.028 0.000 1.773 52 S HA 0.105 4.446 4.470 -0.215 0.000 0.203 52 S C -0.056 174.484 174.600 -0.101 0.000 0.762 52 S CA -0.818 57.361 58.200 -0.034 0.000 1.503 52 S CB 0.390 63.573 63.200 -0.028 0.000 0.926 52 S HN 0.278 nan 8.310 nan 0.000 0.380 53 R N 1.802 122.152 120.500 -0.249 0.000 2.347 53 R HA 0.538 4.749 4.340 -0.215 0.000 0.304 53 R C -0.788 175.288 176.300 -0.373 0.000 1.072 53 R CA -0.591 55.245 56.100 -0.441 0.000 0.980 53 R CB -0.233 29.423 30.300 -1.073 0.000 0.986 53 R HN 0.328 nan 8.270 nan 0.000 0.448 54 L N 3.891 125.043 121.223 -0.118 0.000 2.319 54 L HA 0.104 4.315 4.340 -0.215 0.000 0.280 54 L C 0.823 177.843 176.870 0.251 0.000 1.099 54 L CA 0.104 54.977 54.840 0.056 0.000 0.828 54 L CB 0.233 42.334 42.059 0.070 0.000 1.150 54 L HN 0.437 nan 8.230 nan 0.000 0.442 55 H N 3.423 122.654 119.070 0.269 0.000 2.764 55 H HA 0.139 4.566 4.556 -0.214 0.000 0.341 55 H C -0.078 175.328 175.328 0.130 0.000 1.072 55 H CA -0.316 55.904 56.048 0.286 0.000 1.444 55 H CB 0.929 30.788 29.762 0.163 0.000 1.458 55 H HN 0.763 nan 8.280 nan 0.000 0.572 56 S N 2.600 118.193 115.700 -0.179 0.000 2.561 56 S HA 0.165 4.506 4.470 -0.215 0.000 0.294 56 S C 1.408 176.033 174.600 0.041 0.000 1.294 56 S CA 0.250 58.397 58.200 -0.089 0.000 1.055 56 S CB 0.606 63.714 63.200 -0.153 0.000 0.819 56 S HN 1.087 nan 8.310 nan 0.000 0.503 57 G N 0.978 109.823 108.800 0.074 0.000 2.317 57 G HA2 -0.259 3.572 3.960 -0.215 0.000 0.227 57 G HA3 -0.259 3.572 3.960 -0.215 0.000 0.227 57 G C 0.084 175.059 174.900 0.125 0.000 1.042 57 G CA -0.160 45.004 45.100 0.107 0.000 0.623 57 G HN 1.265 nan 8.290 nan 0.000 0.509 58 V N 3.556 123.561 119.914 0.151 0.000 2.572 58 V HA 0.400 4.392 4.120 -0.215 0.000 0.291 58 V C -1.339 174.857 176.094 0.170 0.000 1.039 58 V CA -0.815 61.564 62.300 0.131 0.000 1.055 58 V CB 1.062 32.941 31.823 0.092 0.000 0.969 58 V HN 0.232 nan 8.190 nan 0.000 0.482 59 P HA 0.100 nan 4.420 nan 0.000 0.265 59 P C 0.744 178.172 177.300 0.214 0.000 1.193 59 P CA 0.181 63.413 63.100 0.220 0.000 0.765 59 P CB 0.532 32.374 31.700 0.236 0.000 0.823 60 S N 2.502 118.263 115.700 0.101 0.000 2.528 60 S HA -0.194 4.147 4.470 -0.215 0.000 0.244 60 S C 1.563 176.167 174.600 0.006 0.000 0.982 60 S CA 0.926 59.160 58.200 0.056 0.000 0.953 60 S CB -0.584 62.630 63.200 0.023 0.000 0.754 60 S HN 0.582 nan 8.310 nan 0.000 0.529 61 R N 0.200 120.666 120.500 -0.056 0.000 2.280 61 R HA 0.055 4.266 4.340 -0.215 0.000 0.207 61 R C -0.461 175.639 176.300 -0.333 0.000 1.043 61 R CA 0.591 56.555 56.100 -0.226 0.000 1.006 61 R CB -0.347 29.748 30.300 -0.341 0.000 0.885 61 R HN 0.244 nan 8.270 nan 0.000 0.467 62 F N 1.643 121.552 119.950 -0.069 0.000 2.410 62 F HA 0.346 4.744 4.527 -0.215 0.000 0.349 62 F C -0.029 175.709 175.800 -0.103 0.000 1.117 62 F CA -0.625 57.310 58.000 -0.108 0.000 1.104 62 F CB 1.887 40.834 39.000 -0.087 0.000 1.122 62 F HN -0.068 nan 8.300 nan 0.000 0.483 63 S N 1.330 117.045 115.700 0.024 0.000 2.500 63 S HA 0.853 5.194 4.470 -0.215 0.000 0.301 63 S C -0.132 174.425 174.600 -0.071 0.000 1.092 63 S CA -1.001 57.185 58.200 -0.022 0.000 1.030 63 S CB 1.823 64.994 63.200 -0.048 0.000 1.031 63 S HN 0.866 nan 8.310 nan 0.000 0.483 64 G N 0.770 109.548 108.800 -0.038 0.000 2.481 64 G HA2 0.778 4.609 3.960 -0.215 0.000 0.315 64 G HA3 0.778 4.609 3.960 -0.215 0.000 0.315 64 G C -0.671 174.259 174.900 0.051 0.000 1.231 64 G CA -0.703 44.395 45.100 -0.002 0.000 0.968 64 G HN 1.148 nan 8.290 nan 0.000 0.482 65 S N -0.998 114.769 115.700 0.111 0.000 2.655 65 S HA 0.926 5.267 4.470 -0.215 0.000 0.266 65 S C -0.123 174.538 174.600 0.103 0.000 1.149 65 S CA 0.147 58.394 58.200 0.079 0.000 0.818 65 S CB 1.349 64.556 63.200 0.012 0.000 1.130 65 S HN 2.673 nan 8.310 nan 0.000 0.476 66 G N -0.222 108.557 108.800 -0.035 0.000 2.381 66 G HA2 0.436 4.268 3.960 -0.215 0.000 0.672 66 G HA3 0.436 4.268 3.960 -0.215 0.000 0.672 66 G C -0.578 174.051 174.900 -0.452 0.000 1.324 66 G CA 0.039 44.987 45.100 -0.252 0.000 0.975 66 G HN 1.670 nan 8.290 nan 0.000 0.593 67 S N -2.014 113.265 115.700 -0.702 0.000 2.776 67 S HA 0.837 5.178 4.470 -0.215 0.000 0.292 67 S C 1.571 175.843 174.600 -0.547 0.000 1.187 67 S CA 1.071 58.975 58.200 -0.493 0.000 0.834 67 S CB 0.856 63.912 63.200 -0.240 0.000 1.199 67 S HN 2.807 nan 8.310 nan 0.000 0.514 68 G N 1.597 110.246 108.800 -0.252 0.000 2.674 68 G HA2 -0.427 3.404 3.960 -0.215 0.000 0.367 68 G HA3 -0.427 3.404 3.960 -0.215 0.000 0.367 68 G C 1.152 175.995 174.900 -0.095 0.000 1.087 68 G CA 2.771 47.755 45.100 -0.192 0.000 0.898 68 G HN 1.632 nan 8.290 nan 0.000 0.652 69 T N -2.653 111.838 114.554 -0.105 0.000 3.037 69 T HA 0.341 4.563 4.350 -0.215 0.000 0.251 69 T C 0.350 175.069 174.700 0.033 0.000 1.079 69 T CA 1.103 63.215 62.100 0.020 0.000 1.067 69 T CB 0.503 69.366 68.868 -0.009 0.000 0.948 69 T HN 0.429 nan 8.240 nan 0.000 0.496 70 D N 0.862 121.110 120.400 -0.253 0.000 2.502 70 D HA 0.472 4.983 4.640 -0.215 0.000 0.249 70 D C -1.463 174.600 176.300 -0.395 0.000 1.092 70 D CA -0.342 53.556 54.000 -0.170 0.000 0.839 70 D CB 1.726 42.461 40.800 -0.109 0.000 1.264 70 D HN 0.257 nan 8.370 nan 0.000 0.511 71 Y N -0.141 120.200 120.300 0.068 0.000 2.576 71 Y HA 0.491 4.912 4.550 -0.215 0.000 0.346 71 Y C 0.114 176.194 175.900 0.299 0.000 1.018 71 Y CA -0.776 57.413 58.100 0.149 0.000 1.050 71 Y CB 2.293 40.826 38.460 0.122 0.000 1.280 71 Y HN 0.084 nan 8.280 nan 0.000 0.474 72 S N 1.715 117.677 115.700 0.437 0.000 2.540 72 S HA 0.584 4.925 4.470 -0.215 0.000 0.275 72 S C -1.886 172.709 174.600 -0.007 0.000 1.123 72 S CA -0.617 57.728 58.200 0.241 0.000 0.907 72 S CB 1.877 65.116 63.200 0.065 0.000 1.081 72 S HN 0.536 nan 8.310 nan 0.000 0.476 73 L N 2.863 123.771 121.223 -0.525 0.000 2.307 73 L HA 0.738 4.949 4.340 -0.215 0.000 0.284 73 L C -0.637 175.976 176.870 -0.429 0.000 1.023 73 L CA 0.407 54.749 54.840 -0.828 0.000 0.810 73 L CB 1.482 42.639 42.059 -1.504 0.000 1.231 73 L HN 0.632 nan 8.230 nan 0.000 0.423 74 T N 6.223 120.610 114.554 -0.278 0.000 2.824 74 T HA 0.578 4.800 4.350 -0.215 0.000 0.282 74 T C -0.265 174.304 174.700 -0.219 0.000 0.993 74 T CA -0.140 61.835 62.100 -0.209 0.000 0.967 74 T CB 1.067 69.848 68.868 -0.145 0.000 0.960 74 T HN 0.431 nan 8.240 nan 0.000 0.441 75 I N 2.630 123.036 120.570 -0.274 0.000 2.371 75 I HA 0.213 4.254 4.170 -0.215 0.000 0.282 75 I C 1.263 177.194 176.117 -0.309 0.000 1.031 75 I CA -0.409 60.633 61.300 -0.431 0.000 1.180 75 I CB 1.370 39.090 38.000 -0.466 0.000 1.336 75 I HN 0.616 nan 8.210 nan 0.000 0.467 76 S N 4.052 119.581 115.700 -0.286 0.000 2.359 76 S HA -0.110 4.231 4.470 -0.215 0.000 0.224 76 S C 0.527 175.025 174.600 -0.171 0.000 1.035 76 S CA 1.460 59.546 58.200 -0.191 0.000 1.018 76 S CB -0.225 62.880 63.200 -0.159 0.000 0.876 76 S HN 0.694 nan 8.310 nan 0.000 0.448 77 N N 0.459 119.037 118.700 -0.203 0.000 2.549 77 N HA 0.388 4.999 4.740 -0.215 0.000 0.281 77 N C -1.520 173.884 175.510 -0.176 0.000 1.084 77 N CA -0.361 52.597 53.050 -0.154 0.000 0.862 77 N CB 1.602 40.020 38.487 -0.115 0.000 1.333 77 N HN 0.060 nan 8.380 nan 0.000 0.523 78 L N 2.249 123.381 121.223 -0.151 0.000 2.499 78 L HA 0.185 4.396 4.340 -0.215 0.000 0.273 78 L C -0.346 176.470 176.870 -0.090 0.000 1.195 78 L CA 0.596 55.356 54.840 -0.133 0.000 0.882 78 L CB 0.033 42.037 42.059 -0.091 0.000 1.133 78 L HN 0.500 nan 8.230 nan 0.000 0.483 79 N N 1.201 119.858 118.700 -0.072 0.000 2.370 79 N HA 0.225 4.837 4.740 -0.215 0.000 0.303 79 N C 0.395 175.903 175.510 -0.003 0.000 1.103 79 N CA -0.632 52.397 53.050 -0.035 0.000 0.848 79 N CB 1.382 39.855 38.487 -0.023 0.000 1.235 79 N HN 0.661 nan 8.380 nan 0.000 0.496 80 Q N 2.064 121.861 119.800 -0.004 0.000 2.062 80 Q HA -0.288 3.923 4.340 -0.215 0.000 0.209 80 Q C 0.699 176.715 176.000 0.027 0.000 0.996 80 Q CA 1.756 57.561 55.803 0.002 0.000 0.859 80 Q CB -0.726 28.006 28.738 -0.010 0.000 0.920 80 Q HN 0.815 nan 8.270 nan 0.000 0.415 81 E N 1.015 121.238 120.200 0.039 0.000 2.501 81 E HA -0.179 4.042 4.350 -0.215 0.000 0.203 81 E C 0.408 177.079 176.600 0.119 0.000 1.072 81 E CA 1.126 57.564 56.400 0.064 0.000 0.885 81 E CB -0.255 29.484 29.700 0.064 0.000 0.813 81 E HN 0.424 nan 8.360 nan 0.000 0.556 82 D N 1.323 121.812 120.400 0.149 0.000 2.349 82 D HA 0.007 4.519 4.640 -0.215 0.000 0.224 82 D C 1.014 177.471 176.300 0.260 0.000 1.029 82 D CA 0.225 54.386 54.000 0.268 0.000 0.879 82 D CB -0.246 40.693 40.800 0.231 0.000 0.906 82 D HN 0.479 nan 8.370 nan 0.000 0.528 83 M N -0.014 119.675 119.600 0.148 0.000 2.303 83 M HA 0.412 4.764 4.480 -0.215 0.000 0.350 83 M C -0.161 176.186 176.300 0.078 0.000 1.518 83 M CA 0.184 55.559 55.300 0.126 0.000 1.070 83 M CB 0.651 33.289 32.600 0.064 0.000 1.910 83 M HN -0.117 nan 8.290 nan 0.000 0.458 84 A N 2.456 125.313 122.820 0.062 0.000 2.490 84 A HA 0.647 4.838 4.320 -0.215 0.000 0.292 84 A C -0.833 176.654 177.584 -0.161 0.000 1.047 84 A CA -0.468 51.490 52.037 -0.131 0.000 0.632 84 A CB 1.042 19.810 19.000 -0.386 0.000 1.323 84 A HN 0.874 nan 8.150 nan 0.000 0.448 85 T N -0.048 114.378 114.554 -0.214 0.000 2.794 85 T HA 0.663 4.884 4.350 -0.215 0.000 0.280 85 T C -1.413 173.153 174.700 -0.224 0.000 0.987 85 T CA -0.085 61.964 62.100 -0.085 0.000 0.993 85 T CB 0.082 68.954 68.868 0.007 0.000 0.939 85 T HN 0.457 nan 8.240 nan 0.000 0.449 86 Y N 4.185 124.582 120.300 0.162 0.000 2.330 86 Y HA 0.633 5.054 4.550 -0.214 0.000 0.336 86 Y C 0.364 176.461 175.900 0.329 0.000 1.036 86 Y CA -0.832 57.411 58.100 0.239 0.000 1.125 86 Y CB 1.113 39.700 38.460 0.211 0.000 1.194 86 Y HN 0.541 nan 8.280 nan 0.000 0.469 87 I N 3.410 124.283 120.570 0.504 0.000 2.646 87 I HA 0.501 4.543 4.170 -0.215 0.000 0.299 87 I C -0.805 175.509 176.117 0.328 0.000 1.036 87 I CA -0.780 60.748 61.300 0.379 0.000 1.074 87 I CB 1.591 39.756 38.000 0.274 0.000 1.258 87 I HN 0.630 nan 8.210 nan 0.000 0.430 88 c N 3.119 121.695 118.600 -0.039 0.000 2.493 88 c HA 0.951 5.392 4.570 -0.215 0.000 0.326 88 c C -0.580 173.359 174.090 -0.251 0.000 1.200 88 c CA -0.625 55.417 56.329 -0.479 0.000 1.739 88 c CB 0.680 42.559 42.510 -1.051 0.000 2.300 88 c HN 0.850 nan 8.230 nan 0.000 0.500 89 Q N 1.012 120.616 119.800 -0.328 0.000 2.345 89 Q HA 0.622 4.833 4.340 -0.215 0.000 0.275 89 Q C -1.080 174.666 176.000 -0.424 0.000 1.063 89 Q CA -0.412 55.116 55.803 -0.457 0.000 0.819 89 Q CB 1.281 29.449 28.738 -0.950 0.000 1.356 89 Q HN 0.811 nan 8.270 nan 0.000 0.418 90 Q N 0.466 120.062 119.800 -0.341 0.000 2.261 90 Q HA 0.629 4.841 4.340 -0.215 0.000 0.252 90 Q C 0.053 175.929 176.000 -0.207 0.000 0.915 90 Q CA 0.009 55.675 55.803 -0.228 0.000 0.915 90 Q CB 1.408 30.076 28.738 -0.118 0.000 1.204 90 Q HN 0.890 nan 8.270 nan 0.000 0.421 91 G N 2.007 110.715 108.800 -0.152 0.000 3.774 91 G HA2 0.001 3.832 3.960 -0.215 0.000 0.287 91 G HA3 0.001 3.832 3.960 -0.215 0.000 0.287 91 G C 0.363 175.318 174.900 0.092 0.000 1.030 91 G CA -0.130 44.843 45.100 -0.210 0.000 0.824 91 G HN 0.733 nan 8.290 nan 0.000 0.518 92 N N 0.067 118.808 118.700 0.069 0.000 2.409 92 N HA 0.052 4.663 4.740 -0.215 0.000 0.174 92 N C 0.277 175.770 175.510 -0.029 0.000 1.037 92 N CA 0.839 53.839 53.050 -0.084 0.000 0.898 92 N CB 0.618 39.176 38.487 0.118 0.000 1.010 92 N HN 0.056 nan 8.380 nan 0.000 0.445 93 T N 0.304 114.894 114.554 0.059 0.000 2.916 93 T HA 0.389 4.610 4.350 -0.215 0.000 0.298 93 T C -0.687 174.001 174.700 -0.020 0.000 1.031 93 T CA -0.694 61.411 62.100 0.008 0.000 0.993 93 T CB 1.864 70.743 68.868 0.019 0.000 1.045 93 T HN -0.032 nan 8.240 nan 0.000 0.454 94 L N 4.257 125.396 121.223 -0.140 0.000 2.417 94 L HA 0.434 4.645 4.340 -0.215 0.000 0.268 94 L C -1.509 175.286 176.870 -0.125 0.000 1.158 94 L CA -1.660 53.022 54.840 -0.262 0.000 0.819 94 L CB 0.213 42.074 42.059 -0.329 0.000 1.112 94 L HN 0.421 nan 8.230 nan 0.000 0.458 95 P HA 0.229 nan 4.420 nan 0.000 0.281 95 P C -0.944 176.349 177.300 -0.012 0.000 1.249 95 P CA -0.567 62.443 63.100 -0.151 0.000 0.810 95 P CB 0.697 32.356 31.700 -0.069 0.000 1.008 96 F N 0.855 120.789 119.950 -0.028 0.000 2.538 96 F HA 0.236 4.634 4.527 -0.215 0.000 0.371 96 F C 1.409 177.179 175.800 -0.051 0.000 1.087 96 F CA 0.207 58.148 58.000 -0.098 0.000 1.250 96 F CB -0.393 38.530 39.000 -0.129 0.000 1.110 96 F HN 0.216 nan 8.300 nan 0.000 0.570 97 T N 1.084 115.668 114.554 0.050 0.000 2.881 97 T HA 0.733 4.954 4.350 -0.215 0.000 0.290 97 T C -0.875 173.786 174.700 -0.064 0.000 1.000 97 T CA -0.778 61.374 62.100 0.087 0.000 0.978 97 T CB 1.086 69.996 68.868 0.071 0.000 0.997 97 T HN 0.128 nan 8.240 nan 0.000 0.443 98 F N 0.978 120.914 119.950 -0.024 0.000 2.470 98 F HA 0.713 5.112 4.527 -0.213 0.000 0.329 98 F C 1.244 177.018 175.800 -0.043 0.000 1.072 98 F CA -0.665 57.300 58.000 -0.058 0.000 0.989 98 F CB 1.377 40.323 39.000 -0.090 0.000 1.193 98 F HN 0.964 nan 8.300 nan 0.000 0.481 99 G N 0.180 109.057 108.800 0.128 0.000 2.569 99 G HA2 0.325 4.157 3.960 -0.215 0.000 0.249 99 G HA3 0.325 4.157 3.960 -0.215 0.000 0.249 99 G C 0.665 175.627 174.900 0.103 0.000 1.216 99 G CA -0.141 45.008 45.100 0.081 0.000 0.845 99 G HN 0.745 nan 8.290 nan 0.000 0.568 100 S N 0.135 115.882 115.700 0.079 0.000 2.365 100 S HA 0.204 4.545 4.470 -0.215 0.000 0.225 100 S C 1.385 176.030 174.600 0.074 0.000 1.039 100 S CA 0.931 59.170 58.200 0.065 0.000 1.033 100 S CB -0.752 62.482 63.200 0.058 0.000 0.887 100 S HN 2.326 nan 8.310 nan 0.000 0.447 101 G N -0.661 108.207 108.800 0.112 0.000 2.484 101 G HA2 0.241 4.072 3.960 -0.215 0.000 0.685 101 G HA3 0.241 4.072 3.960 -0.215 0.000 0.685 101 G C -0.918 174.079 174.900 0.162 0.000 1.294 101 G CA -0.618 44.571 45.100 0.147 0.000 0.879 101 G HN 0.351 nan 8.290 nan 0.000 0.646 102 T N 2.257 116.943 114.554 0.219 0.000 2.815 102 T HA 0.536 4.757 4.350 -0.215 0.000 0.289 102 T C 0.118 174.944 174.700 0.210 0.000 1.000 102 T CA -0.659 61.561 62.100 0.200 0.000 0.958 102 T CB 1.644 70.646 68.868 0.222 0.000 0.944 102 T HN 0.588 nan 8.240 nan 0.000 0.442 103 K N 3.036 123.524 120.400 0.146 0.000 2.298 103 K HA 0.363 4.554 4.320 -0.215 0.000 0.280 103 K C -0.733 175.968 176.600 0.169 0.000 1.032 103 K CA -0.849 55.520 56.287 0.137 0.000 0.958 103 K CB 0.579 33.135 32.500 0.093 0.000 0.978 103 K HN 0.601 nan 8.250 nan 0.000 0.472 104 L N 4.059 125.403 121.223 0.201 0.000 2.295 104 L HA 0.258 4.470 4.340 -0.215 0.000 0.281 104 L C -0.673 176.293 176.870 0.160 0.000 1.018 104 L CA -0.675 54.284 54.840 0.197 0.000 0.841 104 L CB 0.995 43.229 42.059 0.291 0.000 1.218 104 L HN 0.524 nan 8.230 nan 0.000 0.424 105 E N 4.575 124.865 120.200 0.150 0.000 2.266 105 E HA 0.361 4.582 4.350 -0.215 0.000 0.277 105 E C -0.353 176.330 176.600 0.139 0.000 1.018 105 E CA -0.489 56.012 56.400 0.169 0.000 0.840 105 E CB 1.573 31.414 29.700 0.236 0.000 1.082 105 E HN 0.345 nan 8.360 nan 0.000 0.395 106 I N 2.924 123.558 120.570 0.108 0.000 2.396 106 I HA 0.049 4.090 4.170 -0.215 0.000 0.289 106 I C 0.708 176.836 176.117 0.019 0.000 1.056 106 I CA -0.186 61.141 61.300 0.045 0.000 1.365 106 I CB 0.046 38.046 38.000 -0.001 0.000 1.407 106 I HN 0.238 nan 8.210 nan 0.000 0.509 107 K N 7.100 127.501 120.400 0.002 0.000 2.368 107 K HA 0.273 4.464 4.320 -0.215 0.000 0.282 107 K C 0.139 176.590 176.600 -0.249 0.000 1.035 107 K CA -0.256 55.998 56.287 -0.056 0.000 0.973 107 K CB 1.396 33.904 32.500 0.013 0.000 0.957 107 K HN 0.526 nan 8.250 nan 0.000 0.474 108 R N 1.077 121.218 120.500 -0.598 0.000 2.808 108 R HA 0.381 4.592 4.340 -0.215 0.000 0.272 108 R C -1.245 174.772 176.300 -0.472 0.000 0.995 108 R CA -0.669 55.059 56.100 -0.620 0.000 0.917 108 R CB 1.816 31.570 30.300 -0.909 0.000 1.217 108 R HN 0.714 nan 8.270 nan 0.000 0.471 109 A N 2.356 125.052 122.820 -0.206 0.000 2.540 109 A HA 0.093 4.284 4.320 -0.215 0.000 0.239 109 A C -0.488 177.147 177.584 0.085 0.000 1.061 109 A CA 0.098 52.114 52.037 -0.034 0.000 0.758 109 A CB -0.003 18.989 19.000 -0.012 0.000 0.991 109 A HN 0.666 nan 8.150 nan 0.000 0.502 110 D N 0.870 121.402 120.400 0.220 0.000 2.443 110 D HA 0.418 4.929 4.640 -0.215 0.000 0.239 110 D C 0.168 176.629 176.300 0.269 0.000 1.136 110 D CA 1.170 55.378 54.000 0.347 0.000 0.879 110 D CB 1.017 41.987 40.800 0.282 0.000 1.195 110 D HN 0.704 nan 8.370 nan 0.000 0.443 111 A N 0.941 123.966 122.820 0.342 0.000 2.393 111 A HA 0.668 4.859 4.320 -0.215 0.000 0.306 111 A C -0.490 177.256 177.584 0.270 0.000 1.050 111 A CA -0.766 51.421 52.037 0.251 0.000 0.724 111 A CB 1.588 20.715 19.000 0.213 0.000 1.248 111 A HN 0.555 nan 8.150 nan 0.000 0.424 112 A N 3.611 126.542 122.820 0.185 0.000 2.331 112 A HA 0.746 4.938 4.320 -0.215 0.000 0.283 112 A C -2.333 175.294 177.584 0.072 0.000 1.142 112 A CA -1.466 50.649 52.037 0.130 0.000 0.812 112 A CB -0.201 18.864 19.000 0.108 0.000 1.074 112 A HN 0.604 nan 8.150 nan 0.000 0.497 113 P HA 0.241 nan 4.420 nan 0.000 0.275 113 P C -0.441 176.862 177.300 0.005 0.000 1.228 113 P CA 0.065 63.152 63.100 -0.021 0.000 0.786 113 P CB 0.771 32.286 31.700 -0.307 0.000 0.927 114 T N -0.319 114.266 114.554 0.051 0.000 2.753 114 T HA 0.373 4.594 4.350 -0.215 0.000 0.297 114 T C 0.320 175.044 174.700 0.041 0.000 0.981 114 T CA -0.729 61.395 62.100 0.040 0.000 0.956 114 T CB 0.188 69.089 68.868 0.056 0.000 0.936 114 T HN 0.101 nan 8.240 nan 0.000 0.463 115 V N 3.483 123.401 119.914 0.006 0.000 2.686 115 V HA 0.497 4.488 4.120 -0.215 0.000 0.295 115 V C 0.377 176.488 176.094 0.028 0.000 1.055 115 V CA -0.375 61.927 62.300 0.003 0.000 1.050 115 V CB 1.246 33.037 31.823 -0.054 0.000 0.984 115 V HN 1.085 nan 8.190 nan 0.000 0.482 116 S N 4.729 120.473 115.700 0.072 0.000 2.547 116 S HA 0.724 5.066 4.470 -0.215 0.000 0.281 116 S C -0.703 173.856 174.600 -0.069 0.000 1.118 116 S CA -0.460 57.750 58.200 0.017 0.000 0.947 116 S CB 1.913 65.270 63.200 0.262 0.000 1.053 116 S HN 0.673 nan 8.310 nan 0.000 0.482 117 I N 2.615 122.976 120.570 -0.348 0.000 2.607 117 I HA 0.607 4.648 4.170 -0.215 0.000 0.290 117 I C -2.089 173.732 176.117 -0.493 0.000 1.129 117 I CA -0.961 60.241 61.300 -0.164 0.000 1.042 117 I CB 1.100 39.143 38.000 0.073 0.000 1.242 117 I HN 0.596 nan 8.210 nan 0.000 0.421 118 F N 7.992 127.925 119.950 -0.029 0.000 2.520 118 F HA 0.600 4.988 4.527 -0.230 0.000 0.322 118 F C -2.174 173.478 175.800 -0.247 0.000 1.103 118 F CA -2.144 55.753 58.000 -0.172 0.000 0.926 118 F CB 1.631 40.524 39.000 -0.178 0.000 1.154 118 F HN 0.233 nan 8.300 nan 0.000 0.453 119 P HA 0.222 nan 4.420 nan 0.000 0.274 119 P C -2.658 174.524 177.300 -0.197 0.000 1.237 119 P CA -1.398 61.450 63.100 -0.420 0.000 0.793 119 P CB 0.304 31.610 31.700 -0.657 0.000 0.977 120 P HA -0.034 nan 4.420 nan 0.000 0.266 120 P C 0.352 177.548 177.300 -0.174 0.000 1.186 120 P CA 0.485 63.424 63.100 -0.269 0.000 0.767 120 P CB 0.083 31.502 31.700 -0.469 0.000 0.820 121 S N 0.616 116.234 115.700 -0.138 0.000 2.617 121 S HA 0.161 4.503 4.470 -0.215 0.000 0.269 121 S C 1.357 175.906 174.600 -0.086 0.000 1.292 121 S CA -0.262 57.882 58.200 -0.094 0.000 1.010 121 S CB 0.934 64.087 63.200 -0.079 0.000 0.944 121 S HN 0.304 nan 8.310 nan 0.000 0.536 122 S N 1.334 117.000 115.700 -0.056 0.000 2.370 122 S HA -0.110 4.231 4.470 -0.215 0.000 0.226 122 S C 1.723 176.297 174.600 -0.043 0.000 1.033 122 S CA 1.705 59.880 58.200 -0.041 0.000 1.011 122 S CB -0.681 62.505 63.200 -0.024 0.000 0.852 122 S HN 0.823 nan 8.310 nan 0.000 0.457 123 E N 1.361 121.534 120.200 -0.044 0.000 2.005 123 E HA -0.198 4.024 4.350 -0.215 0.000 0.198 123 E C 2.138 178.707 176.600 -0.052 0.000 1.010 123 E CA 1.332 57.707 56.400 -0.041 0.000 0.825 123 E CB -0.640 29.036 29.700 -0.040 0.000 0.769 123 E HN 0.515 nan 8.360 nan 0.000 0.456 124 Q N 0.060 119.818 119.800 -0.069 0.000 2.096 124 Q HA -0.209 4.002 4.340 -0.215 0.000 0.208 124 Q C 2.257 178.208 176.000 -0.082 0.000 0.993 124 Q CA 1.521 57.275 55.803 -0.081 0.000 0.862 124 Q CB -0.265 28.407 28.738 -0.110 0.000 0.915 124 Q HN 0.274 nan 8.270 nan 0.000 0.416 125 L N -0.517 120.649 121.223 -0.095 0.000 2.046 125 L HA -0.191 4.021 4.340 -0.215 0.000 0.208 125 L C 2.636 179.482 176.870 -0.040 0.000 1.077 125 L CA 1.628 56.419 54.840 -0.082 0.000 0.747 125 L CB -0.469 41.540 42.059 -0.083 0.000 0.896 125 L HN 0.321 nan 8.230 nan 0.000 0.432 126 T N -1.601 112.934 114.554 -0.032 0.000 3.007 126 T HA -0.060 4.162 4.350 -0.215 0.000 0.270 126 T C 1.152 175.841 174.700 -0.019 0.000 1.107 126 T CA 0.987 63.076 62.100 -0.018 0.000 1.118 126 T CB -0.045 68.814 68.868 -0.016 0.000 0.889 126 T HN 0.246 nan 8.240 nan 0.000 0.506 127 S N 0.388 116.071 115.700 -0.028 0.000 2.577 127 S HA 0.492 4.833 4.470 -0.215 0.000 0.239 127 S C 1.454 176.037 174.600 -0.029 0.000 1.236 127 S CA -0.076 58.108 58.200 -0.026 0.000 1.233 127 S CB 0.035 63.217 63.200 -0.030 0.000 0.908 127 S HN 0.696 nan 8.310 nan 0.000 0.493 128 G N 0.774 109.561 108.800 -0.023 0.000 2.302 128 G HA2 -0.217 3.614 3.960 -0.215 0.000 0.263 128 G HA3 -0.217 3.614 3.960 -0.215 0.000 0.263 128 G C 0.341 175.227 174.900 -0.024 0.000 0.995 128 G CA 0.013 45.102 45.100 -0.018 0.000 0.622 128 G HN 0.999 nan 8.290 nan 0.000 0.538 129 G N -1.266 107.505 108.800 -0.048 0.000 2.730 129 G HA2 0.918 4.749 3.960 -0.215 0.000 0.289 129 G HA3 0.918 4.749 3.960 -0.215 0.000 0.289 129 G C -0.791 174.034 174.900 -0.125 0.000 1.341 129 G CA 0.210 45.271 45.100 -0.064 0.000 0.932 129 G HN 1.655 nan 8.290 nan 0.000 0.481 130 A N -0.222 122.500 122.820 -0.163 0.000 2.455 130 A HA 0.816 5.008 4.320 -0.215 0.000 0.300 130 A C -0.561 176.859 177.584 -0.272 0.000 1.040 130 A CA -0.527 51.320 52.037 -0.316 0.000 0.697 130 A CB 1.693 20.373 19.000 -0.533 0.000 1.265 130 A HN 1.095 nan 8.150 nan 0.000 0.407 131 S N 0.729 116.257 115.700 -0.287 0.000 2.594 131 S HA 0.584 4.925 4.470 -0.215 0.000 0.296 131 S C -0.655 173.795 174.600 -0.250 0.000 1.124 131 S CA -0.556 57.497 58.200 -0.244 0.000 1.011 131 S CB 1.580 64.670 63.200 -0.183 0.000 1.016 131 S HN 0.717 nan 8.310 nan 0.000 0.485 132 V N 3.458 123.200 119.914 -0.287 0.000 2.394 132 V HA 0.533 4.525 4.120 -0.215 0.000 0.282 132 V C -0.217 175.817 176.094 -0.100 0.000 1.031 132 V CA -0.587 61.628 62.300 -0.141 0.000 0.881 132 V CB 1.420 33.153 31.823 -0.151 0.000 0.982 132 V HN 0.699 nan 8.190 nan 0.000 0.451 133 V N 3.658 123.649 119.914 0.128 0.000 2.628 133 V HA 0.496 4.487 4.120 -0.215 0.000 0.306 133 V C -0.392 175.860 176.094 0.263 0.000 1.045 133 V CA -0.489 61.876 62.300 0.108 0.000 0.905 133 V CB 1.954 33.657 31.823 -0.199 0.000 0.997 133 V HN 0.987 nan 8.190 nan 0.000 0.436 134 c N 5.906 124.629 118.600 0.205 0.000 2.478 134 c HA 0.634 5.076 4.570 -0.215 0.000 0.334 134 c C -0.923 173.224 174.090 0.094 0.000 1.106 134 c CA -0.682 55.727 56.329 0.134 0.000 1.363 134 c CB -0.435 42.076 42.510 0.002 0.000 1.941 134 c HN 0.655 nan 8.230 nan 0.000 0.436 135 F N 5.801 125.871 119.950 0.199 0.000 2.411 135 F HA 0.638 5.223 4.527 0.097 0.000 0.350 135 F C 0.075 175.908 175.800 0.056 0.000 1.114 135 F CA -0.799 57.279 58.000 0.130 0.000 1.135 135 F CB 1.214 40.329 39.000 0.193 0.000 1.120 135 F HN 0.323 nan 8.300 nan 0.000 0.495 136 L N 4.980 126.325 121.223 0.203 0.000 2.353 136 L HA 0.370 4.581 4.340 -0.215 0.000 0.270 136 L C -0.194 176.781 176.870 0.176 0.000 1.003 136 L CA -0.203 54.667 54.840 0.051 0.000 0.862 136 L CB 0.781 42.737 42.059 -0.171 0.000 1.221 136 L HN 0.455 nan 8.230 nan 0.000 0.430 137 N N 2.304 121.117 118.700 0.188 0.000 2.473 137 N HA 0.270 4.881 4.740 -0.215 0.000 0.291 137 N C -0.378 175.303 175.510 0.286 0.000 1.083 137 N CA -0.623 52.563 53.050 0.227 0.000 0.951 137 N CB 1.360 39.922 38.487 0.126 0.000 1.164 137 N HN 0.538 nan 8.380 nan 0.000 0.480 138 N N 0.656 119.485 118.700 0.215 0.000 2.629 138 N HA -0.227 4.384 4.740 -0.215 0.000 0.278 138 N C -1.295 174.320 175.510 0.176 0.000 1.102 138 N CA 0.611 53.725 53.050 0.106 0.000 0.759 138 N CB -1.165 37.364 38.487 0.069 0.000 0.911 138 N HN 0.382 nan 8.380 nan 0.000 0.553 139 F N -1.018 118.984 119.950 0.086 0.000 2.639 139 F HA 0.859 5.250 4.527 -0.226 0.000 0.339 139 F C -0.475 175.481 175.800 0.259 0.000 1.071 139 F CA -1.426 56.613 58.000 0.064 0.000 0.994 139 F CB 1.173 40.060 39.000 -0.187 0.000 1.341 139 F HN 0.030 nan 8.300 nan 0.000 0.498 140 Y N 1.371 121.858 120.300 0.311 0.000 2.521 140 Y HA 0.510 4.931 4.550 -0.214 0.000 0.332 140 Y C -2.959 173.242 175.900 0.502 0.000 1.121 140 Y CA -2.362 55.942 58.100 0.339 0.000 1.037 140 Y CB 2.433 41.019 38.460 0.209 0.000 1.330 140 Y HN 0.527 nan 8.280 nan 0.000 0.452 141 P HA 0.008 nan 4.420 nan 0.000 0.274 141 P C 0.167 177.406 177.300 -0.102 0.000 1.260 141 P CA -0.020 62.709 63.100 -0.618 0.000 0.793 141 P CB 1.196 32.602 31.700 -0.489 0.000 1.048 142 K N 0.417 120.543 120.400 -0.457 0.000 2.044 142 K HA -0.181 4.011 4.320 -0.215 0.000 0.210 142 K C -0.242 176.409 176.600 0.084 0.000 1.049 142 K CA 1.711 57.676 56.287 -0.537 0.000 0.927 142 K CB -0.851 31.089 32.500 -0.933 0.000 0.713 142 K HN 0.496 nan 8.250 nan 0.000 0.443 143 D N 0.807 121.219 120.400 0.021 0.000 2.434 143 D HA 0.171 4.682 4.640 -0.215 0.000 0.252 143 D C -0.161 176.299 176.300 0.267 0.000 1.185 143 D CA 0.546 54.609 54.000 0.106 0.000 0.886 143 D CB 0.791 41.585 40.800 -0.011 0.000 1.148 143 D HN 0.209 nan 8.370 nan 0.000 0.483 144 I N 1.578 122.327 120.570 0.297 0.000 2.908 144 I HA 0.337 4.378 4.170 -0.215 0.000 0.300 144 I C -1.804 174.395 176.117 0.136 0.000 1.385 144 I CA -0.859 60.567 61.300 0.209 0.000 1.004 144 I CB 2.139 40.139 38.000 -0.001 0.000 1.309 144 I HN 0.205 nan 8.210 nan 0.000 0.449 145 N N 4.213 122.937 118.700 0.040 0.000 2.519 145 N HA 0.529 5.140 4.740 -0.215 0.000 0.286 145 N C -1.633 173.848 175.510 -0.049 0.000 1.079 145 N CA -0.260 52.811 53.050 0.035 0.000 0.878 145 N CB 2.159 40.671 38.487 0.041 0.000 1.375 145 N HN 0.257 nan 8.380 nan 0.000 0.514 146 V N 2.869 122.734 119.914 -0.083 0.000 2.617 146 V HA 0.516 4.508 4.120 -0.215 0.000 0.298 146 V C -0.244 175.774 176.094 -0.125 0.000 1.048 146 V CA -0.270 61.926 62.300 -0.174 0.000 0.964 146 V CB 1.513 33.180 31.823 -0.259 0.000 1.004 146 V HN 0.566 nan 8.190 nan 0.000 0.466 147 K N 2.972 123.263 120.400 -0.182 0.000 2.468 147 K HA 0.442 4.633 4.320 -0.215 0.000 0.252 147 K C -1.718 174.769 176.600 -0.189 0.000 0.932 147 K CA -0.252 55.981 56.287 -0.091 0.000 0.794 147 K CB 1.825 34.304 32.500 -0.034 0.000 1.241 147 K HN 0.559 nan 8.250 nan 0.000 0.428 148 W N 2.872 124.163 121.300 -0.015 0.000 2.332 148 W HA 0.358 4.825 4.660 -0.322 0.000 0.306 148 W C -0.113 176.387 176.519 -0.032 0.000 1.149 148 W CA -0.392 56.946 57.345 -0.011 0.000 1.271 148 W CB 0.985 30.451 29.460 0.010 0.000 1.243 148 W HN 0.184 nan 8.180 nan 0.000 0.459 149 K N 4.348 124.833 120.400 0.142 0.000 2.235 149 K HA 0.531 4.722 4.320 -0.215 0.000 0.266 149 K C -0.630 175.972 176.600 0.004 0.000 0.980 149 K CA -0.664 55.650 56.287 0.045 0.000 0.849 149 K CB 1.493 33.977 32.500 -0.027 0.000 1.098 149 K HN 0.329 nan 8.250 nan 0.000 0.445 150 I N 2.815 123.332 120.570 -0.089 0.000 2.339 150 I HA 0.087 4.129 4.170 -0.215 0.000 0.290 150 I C -0.205 175.694 176.117 -0.363 0.000 0.994 150 I CA -0.371 60.748 61.300 -0.303 0.000 1.191 150 I CB 1.337 39.109 38.000 -0.380 0.000 1.343 150 I HN 0.653 nan 8.210 nan 0.000 0.458 151 D N 5.325 125.479 120.400 -0.411 0.000 2.811 151 D HA -0.210 4.302 4.640 -0.215 0.000 0.231 151 D C 1.107 177.311 176.300 -0.161 0.000 1.157 151 D CA 1.794 55.636 54.000 -0.263 0.000 0.716 151 D CB -0.795 39.897 40.800 -0.181 0.000 1.077 151 D HN 1.133 nan 8.370 nan 0.000 0.428 152 G N -1.519 107.198 108.800 -0.138 0.000 2.234 152 G HA2 -0.254 3.577 3.960 -0.215 0.000 0.235 152 G HA3 -0.254 3.577 3.960 -0.215 0.000 0.235 152 G C 0.313 175.171 174.900 -0.071 0.000 0.997 152 G CA 0.565 45.612 45.100 -0.089 0.000 0.623 152 G HN 0.934 nan 8.290 nan 0.000 0.514 153 S N 0.645 116.296 115.700 -0.083 0.000 2.442 153 S HA 0.583 4.924 4.470 -0.215 0.000 0.297 153 S C 0.171 174.751 174.600 -0.034 0.000 1.131 153 S CA -0.138 58.029 58.200 -0.056 0.000 1.092 153 S CB 1.274 64.437 63.200 -0.060 0.000 0.998 153 S HN 0.358 nan 8.310 nan 0.000 0.478 154 E N 2.107 122.302 120.200 -0.007 0.000 2.502 154 E HA 0.124 4.346 4.350 -0.215 0.000 0.261 154 E C -0.076 176.545 176.600 0.035 0.000 0.974 154 E CA 0.479 56.895 56.400 0.027 0.000 0.936 154 E CB 0.381 30.096 29.700 0.026 0.000 0.926 154 E HN 0.447 nan 8.360 nan 0.000 0.459 155 R N 1.936 122.483 120.500 0.078 0.000 2.562 155 R HA 0.220 4.431 4.340 -0.215 0.000 0.298 155 R C -0.391 175.955 176.300 0.077 0.000 0.961 155 R CA -0.176 55.959 56.100 0.057 0.000 0.881 155 R CB 0.876 31.204 30.300 0.046 0.000 1.159 155 R HN 0.488 nan 8.270 nan 0.000 0.450 156 Q N 1.723 121.550 119.800 0.046 0.000 2.514 156 Q HA 0.329 4.540 4.340 -0.215 0.000 0.208 156 Q C -0.297 175.724 176.000 0.034 0.000 0.938 156 Q CA 0.359 56.191 55.803 0.048 0.000 0.892 156 Q CB -0.155 28.604 28.738 0.035 0.000 1.050 156 Q HN 0.499 nan 8.270 nan 0.000 0.595 157 N N 0.689 119.399 118.700 0.017 0.000 2.442 157 N HA 0.443 5.054 4.740 -0.215 0.000 0.265 157 N C 0.102 175.603 175.510 -0.014 0.000 1.138 157 N CA 1.095 54.149 53.050 0.007 0.000 0.956 157 N CB 1.089 39.580 38.487 0.005 0.000 1.067 157 N HN 0.560 nan 8.380 nan 0.000 0.474 158 G N 0.541 109.331 108.800 -0.018 0.000 2.159 158 G HA2 -0.199 3.633 3.960 -0.215 0.000 0.170 158 G HA3 -0.199 3.633 3.960 -0.215 0.000 0.170 158 G C -0.497 174.355 174.900 -0.081 0.000 1.007 158 G CA -0.417 44.652 45.100 -0.051 0.000 0.672 158 G HN 0.451 nan 8.290 nan 0.000 0.507 159 V N 1.410 121.307 119.914 -0.029 0.000 2.383 159 V HA 0.702 4.693 4.120 -0.215 0.000 0.275 159 V C 0.438 176.563 176.094 0.052 0.000 1.036 159 V CA -0.558 61.742 62.300 0.000 0.000 0.889 159 V CB 1.427 33.324 31.823 0.123 0.000 0.985 159 V HN 0.271 nan 8.190 nan 0.000 0.459 160 L N 5.272 126.525 121.223 0.050 0.000 2.325 160 L HA 0.548 4.760 4.340 -0.215 0.000 0.278 160 L C -0.039 176.898 176.870 0.111 0.000 1.023 160 L CA 0.094 54.982 54.840 0.080 0.000 0.811 160 L CB 1.498 43.591 42.059 0.057 0.000 1.249 160 L HN 0.662 nan 8.230 nan 0.000 0.431 161 N N 0.972 119.749 118.700 0.129 0.000 2.500 161 N HA 0.584 5.195 4.740 -0.215 0.000 0.291 161 N C -1.545 174.075 175.510 0.183 0.000 1.092 161 N CA -0.548 52.542 53.050 0.068 0.000 0.890 161 N CB 1.866 40.377 38.487 0.040 0.000 1.466 161 N HN 0.611 nan 8.380 nan 0.000 0.507 162 S N 0.714 116.490 115.700 0.126 0.000 2.548 162 S HA 0.564 4.905 4.470 -0.215 0.000 0.286 162 S C -1.135 173.658 174.600 0.321 0.000 1.098 162 S CA -0.870 57.547 58.200 0.361 0.000 0.930 162 S CB 1.806 65.154 63.200 0.246 0.000 1.070 162 S HN 0.457 nan 8.310 nan 0.000 0.480 163 W N 1.160 122.540 121.300 0.135 0.000 2.655 163 W HA 0.498 5.057 4.660 -0.168 0.000 0.358 163 W C 0.454 177.054 176.519 0.135 0.000 1.100 163 W CA -1.019 56.425 57.345 0.164 0.000 1.195 163 W CB 2.153 31.709 29.460 0.161 0.000 1.403 163 W HN 0.866 nan 8.180 nan 0.000 0.589 164 T N -1.689 113.081 114.554 0.360 0.000 2.847 164 T HA 0.196 4.418 4.350 -0.215 0.000 0.279 164 T C -0.436 174.415 174.700 0.252 0.000 0.984 164 T CA -0.443 61.785 62.100 0.214 0.000 0.988 164 T CB 1.851 70.781 68.868 0.103 0.000 1.040 164 T HN 0.246 nan 8.240 nan 0.000 0.528 165 D N -0.664 119.815 120.400 0.133 0.000 2.433 165 D HA 0.184 4.695 4.640 -0.215 0.000 0.255 165 D C 0.109 176.353 176.300 -0.092 0.000 1.226 165 D CA -0.425 53.647 54.000 0.119 0.000 1.015 165 D CB 0.746 41.583 40.800 0.062 0.000 1.091 165 D HN 0.664 nan 8.370 nan 0.000 0.527 166 Q N 0.580 120.225 119.800 -0.259 0.000 2.330 166 Q HA 0.011 4.223 4.340 -0.215 0.000 0.279 166 Q C -0.914 174.908 176.000 -0.296 0.000 1.024 166 Q CA -0.009 55.432 55.803 -0.604 0.000 0.900 166 Q CB 0.580 29.052 28.738 -0.443 0.000 1.221 166 Q HN 0.400 nan 8.270 nan 0.000 0.396 167 D N 1.061 121.275 120.400 -0.310 0.000 2.417 167 D HA -0.011 4.500 4.640 -0.215 0.000 0.250 167 D C 0.598 176.824 176.300 -0.123 0.000 1.166 167 D CA 0.390 54.288 54.000 -0.170 0.000 0.881 167 D CB 0.900 41.612 40.800 -0.147 0.000 1.164 167 D HN 0.581 nan 8.370 nan 0.000 0.467 168 S N 4.172 119.823 115.700 -0.082 0.000 2.359 168 S HA -0.226 4.116 4.470 -0.215 0.000 0.224 168 S C 1.718 176.291 174.600 -0.045 0.000 1.035 168 S CA 0.673 58.843 58.200 -0.051 0.000 1.018 168 S CB -0.184 62.994 63.200 -0.036 0.000 0.876 168 S HN 0.563 nan 8.310 nan 0.000 0.448 169 K N 1.227 121.599 120.400 -0.046 0.000 2.186 169 K HA -0.079 4.112 4.320 -0.215 0.000 0.202 169 K C 0.713 177.286 176.600 -0.045 0.000 1.052 169 K CA 1.592 57.856 56.287 -0.038 0.000 0.965 169 K CB 0.070 32.551 32.500 -0.032 0.000 0.746 169 K HN 0.544 nan 8.250 nan 0.000 0.457 170 D N -2.307 118.058 120.400 -0.059 0.000 2.516 170 D HA 0.055 4.566 4.640 -0.215 0.000 0.241 170 D C -0.283 175.968 176.300 -0.081 0.000 1.246 170 D CA 0.014 53.978 54.000 -0.060 0.000 0.808 170 D CB 0.399 41.172 40.800 -0.044 0.000 1.147 170 D HN -0.045 nan 8.370 nan 0.000 0.527 171 S N -0.580 115.055 115.700 -0.109 0.000 3.586 171 S HA -0.162 4.180 4.470 -0.215 0.000 0.309 171 S C 0.558 175.090 174.600 -0.113 0.000 1.195 171 S CA 1.092 59.210 58.200 -0.138 0.000 0.895 171 S CB -2.562 60.558 63.200 -0.132 0.000 0.983 171 S HN 0.881 nan 8.310 nan 0.000 0.563 172 T N -1.530 112.943 114.554 -0.135 0.000 2.910 172 T HA 0.785 5.006 4.350 -0.215 0.000 0.279 172 T C -0.319 174.153 174.700 -0.380 0.000 0.989 172 T CA -0.634 61.408 62.100 -0.096 0.000 0.968 172 T CB 1.027 69.877 68.868 -0.031 0.000 1.135 172 T HN 0.164 nan 8.240 nan 0.000 0.562 173 Y N -0.878 119.192 120.300 -0.382 0.000 2.562 173 Y HA 0.676 5.093 4.550 -0.221 0.000 0.343 173 Y C 0.368 175.904 175.900 -0.608 0.000 1.025 173 Y CA -0.855 56.974 58.100 -0.453 0.000 1.082 173 Y CB 2.625 40.784 38.460 -0.502 0.000 1.264 173 Y HN 0.804 nan 8.280 nan 0.000 0.478 174 S N 2.373 118.061 115.700 -0.021 0.000 2.599 174 S HA 0.699 5.040 4.470 -0.215 0.000 0.287 174 S C -1.353 173.396 174.600 0.248 0.000 1.105 174 S CA -0.914 57.396 58.200 0.183 0.000 0.899 174 S CB 2.162 65.409 63.200 0.079 0.000 1.100 174 S HN 0.616 nan 8.310 nan 0.000 0.482 175 M N 1.813 121.541 119.600 0.214 0.000 2.484 175 M HA 0.559 4.911 4.480 -0.215 0.000 0.289 175 M C -1.608 174.714 176.300 0.037 0.000 1.206 175 M CA -0.365 54.878 55.300 -0.095 0.000 0.892 175 M CB 2.233 34.530 32.600 -0.505 0.000 1.712 175 M HN 0.689 nan 8.290 nan 0.000 0.462 176 S N 1.424 117.150 115.700 0.042 0.000 2.513 176 S HA 0.716 5.057 4.470 -0.215 0.000 0.299 176 S C -1.366 173.276 174.600 0.071 0.000 1.087 176 S CA -0.371 57.957 58.200 0.213 0.000 1.012 176 S CB 1.681 65.081 63.200 0.332 0.000 1.044 176 S HN 0.691 nan 8.310 nan 0.000 0.485 177 S N 2.571 118.350 115.700 0.132 0.000 2.614 177 S HA 0.696 5.037 4.470 -0.215 0.000 0.288 177 S C -1.309 173.507 174.600 0.360 0.000 1.137 177 S CA -0.414 57.926 58.200 0.233 0.000 0.992 177 S CB 1.207 64.556 63.200 0.249 0.000 1.026 177 S HN 0.729 nan 8.310 nan 0.000 0.486 178 T N 5.243 119.918 114.554 0.203 0.000 2.841 178 T HA 0.449 4.670 4.350 -0.215 0.000 0.285 178 T C -1.112 173.430 174.700 -0.263 0.000 0.991 178 T CA -0.557 61.533 62.100 -0.017 0.000 0.966 178 T CB 1.198 70.041 68.868 -0.041 0.000 0.962 178 T HN 0.575 nan 8.240 nan 0.000 0.438 179 L N 3.200 124.029 121.223 -0.656 0.000 2.296 179 L HA 0.585 4.796 4.340 -0.215 0.000 0.286 179 L C -0.442 176.182 176.870 -0.411 0.000 1.023 179 L CA -0.304 54.089 54.840 -0.745 0.000 0.812 179 L CB 1.492 42.708 42.059 -1.404 0.000 1.223 179 L HN 0.667 nan 8.230 nan 0.000 0.421 180 T N 5.520 119.923 114.554 -0.252 0.000 2.888 180 T HA 0.777 4.998 4.350 -0.215 0.000 0.284 180 T C -0.342 174.289 174.700 -0.116 0.000 1.017 180 T CA -0.329 61.669 62.100 -0.169 0.000 1.022 180 T CB 1.999 70.797 68.868 -0.116 0.000 1.013 180 T HN 0.458 nan 8.240 nan 0.000 0.465 181 L N 0.326 121.502 121.223 -0.078 0.000 2.765 181 L HA 0.478 4.689 4.340 -0.215 0.000 0.263 181 L C -0.067 176.800 176.870 -0.004 0.000 1.068 181 L CA -1.208 53.625 54.840 -0.012 0.000 0.903 181 L CB 1.958 44.053 42.059 0.059 0.000 1.512 181 L HN 0.487 nan 8.230 nan 0.000 0.404 182 T N -0.212 114.364 114.554 0.036 0.000 2.898 182 T HA 0.066 4.287 4.350 -0.215 0.000 0.301 182 T C 0.947 175.697 174.700 0.083 0.000 1.049 182 T CA -0.292 61.832 62.100 0.040 0.000 1.095 182 T CB 1.322 70.217 68.868 0.046 0.000 0.976 182 T HN 0.600 nan 8.240 nan 0.000 0.539 183 K N 1.516 121.949 120.400 0.055 0.000 2.034 183 K HA -0.246 3.946 4.320 -0.215 0.000 0.214 183 K C 1.580 178.275 176.600 0.159 0.000 1.051 183 K CA 2.314 58.658 56.287 0.096 0.000 0.931 183 K CB -0.236 32.295 32.500 0.051 0.000 0.715 183 K HN 0.589 nan 8.250 nan 0.000 0.446 184 D N 0.034 120.494 120.400 0.099 0.000 2.149 184 D HA -0.158 4.353 4.640 -0.215 0.000 0.198 184 D C 1.842 178.201 176.300 0.098 0.000 0.990 184 D CA 1.274 55.324 54.000 0.084 0.000 0.839 184 D CB 0.134 40.963 40.800 0.048 0.000 0.948 184 D HN 0.362 nan 8.370 nan 0.000 0.460 185 E N -1.298 118.982 120.200 0.134 0.000 2.106 185 E HA -0.203 4.019 4.350 -0.215 0.000 0.192 185 E C 1.677 178.437 176.600 0.268 0.000 0.984 185 E CA 0.467 56.971 56.400 0.175 0.000 0.806 185 E CB -0.032 29.775 29.700 0.178 0.000 0.750 185 E HN 0.411 nan 8.360 nan 0.000 0.458 186 Y N 1.848 122.239 120.300 0.152 0.000 2.089 186 Y HA -0.177 4.247 4.550 -0.210 0.000 0.282 186 Y C 1.827 177.838 175.900 0.185 0.000 1.139 186 Y CA 2.053 60.261 58.100 0.180 0.000 1.123 186 Y CB -0.111 38.366 38.460 0.030 0.000 0.980 186 Y HN 0.015 nan 8.280 nan 0.000 0.493 187 E N -0.076 120.158 120.200 0.057 0.000 2.333 187 E HA -0.237 3.985 4.350 -0.215 0.000 0.200 187 E C 1.965 178.510 176.600 -0.092 0.000 1.010 187 E CA 1.058 57.443 56.400 -0.026 0.000 0.841 187 E CB -0.198 29.531 29.700 0.049 0.000 0.757 187 E HN 0.537 nan 8.360 nan 0.000 0.508 188 R N -0.230 120.196 120.500 -0.123 0.000 2.299 188 R HA 0.077 4.288 4.340 -0.215 0.000 0.197 188 R C 0.653 176.654 176.300 -0.499 0.000 0.971 188 R CA 0.363 56.285 56.100 -0.296 0.000 1.030 188 R CB 0.262 30.336 30.300 -0.377 0.000 0.932 188 R HN 0.151 nan 8.270 nan 0.000 0.477 189 H N -1.303 117.707 119.070 -0.100 0.000 2.855 189 H HA 0.329 4.757 4.556 -0.214 0.000 0.363 189 H C 0.197 175.395 175.328 -0.216 0.000 1.185 189 H CA -0.771 55.167 56.048 -0.184 0.000 1.174 189 H CB 1.763 31.361 29.762 -0.273 0.000 1.857 189 H HN -0.065 nan 8.280 nan 0.000 0.565 190 N N -0.103 118.507 118.700 -0.150 0.000 2.724 190 N HA 0.010 4.622 4.740 -0.215 0.000 0.226 190 N C -0.053 175.286 175.510 -0.284 0.000 1.030 190 N CA 0.119 53.092 53.050 -0.128 0.000 1.038 190 N CB 0.179 38.621 38.487 -0.075 0.000 1.475 190 N HN 0.227 nan 8.380 nan 0.000 0.472 191 S N 0.990 116.462 115.700 -0.382 0.000 2.528 191 S HA 0.325 4.666 4.470 -0.215 0.000 0.277 191 S C -0.931 173.212 174.600 -0.762 0.000 1.297 191 S CA -0.148 57.809 58.200 -0.406 0.000 1.052 191 S CB 0.144 63.196 63.200 -0.246 0.000 0.917 191 S HN 0.184 nan 8.310 nan 0.000 0.492 192 Y N 0.956 121.002 120.300 -0.422 0.000 2.326 192 Y HA 0.393 4.817 4.550 -0.209 0.000 0.329 192 Y C 0.574 176.362 175.900 -0.187 0.000 0.973 192 Y CA -0.621 57.280 58.100 -0.331 0.000 1.162 192 Y CB 1.743 39.834 38.460 -0.615 0.000 1.147 192 Y HN 0.480 nan 8.280 nan 0.000 0.456 193 T N 2.425 117.009 114.554 0.049 0.000 2.912 193 T HA 0.452 4.673 4.350 -0.215 0.000 0.288 193 T C -1.302 173.315 174.700 -0.138 0.000 1.030 193 T CA -0.555 61.527 62.100 -0.029 0.000 1.020 193 T CB 1.454 70.279 68.868 -0.072 0.000 1.056 193 T HN 0.705 nan 8.240 nan 0.000 0.480 194 c N 3.211 121.607 118.600 -0.341 0.000 2.383 194 c HA 0.574 5.015 4.570 -0.215 0.000 0.330 194 c C -0.395 173.448 174.090 -0.411 0.000 1.168 194 c CA -0.568 55.329 56.329 -0.719 0.000 1.374 194 c CB -0.453 41.568 42.510 -0.815 0.000 2.014 194 c HN 1.007 nan 8.230 nan 0.000 0.439 195 E N 4.238 124.224 120.200 -0.357 0.000 2.102 195 E HA 0.640 4.861 4.350 -0.215 0.000 0.263 195 E C -0.460 176.014 176.600 -0.211 0.000 0.894 195 E CA -0.151 56.117 56.400 -0.222 0.000 0.746 195 E CB 1.369 30.977 29.700 -0.154 0.000 1.129 195 E HN 0.885 nan 8.360 nan 0.000 0.416 196 A N 3.615 126.321 122.820 -0.190 0.000 2.305 196 A HA 0.576 4.767 4.320 -0.215 0.000 0.322 196 A C -0.429 177.092 177.584 -0.105 0.000 1.187 196 A CA -0.504 51.427 52.037 -0.177 0.000 0.825 196 A CB 1.412 20.277 19.000 -0.226 0.000 1.164 196 A HN 0.552 nan 8.150 nan 0.000 0.498 197 T N 2.656 117.169 114.554 -0.067 0.000 2.824 197 T HA 0.607 4.828 4.350 -0.215 0.000 0.282 197 T C -0.699 174.022 174.700 0.035 0.000 0.993 197 T CA -0.229 61.859 62.100 -0.020 0.000 0.967 197 T CB 0.720 69.575 68.868 -0.021 0.000 0.960 197 T HN 0.749 nan 8.240 nan 0.000 0.441 198 H N 1.481 120.514 119.070 -0.061 0.000 3.012 198 H HA 0.317 4.747 4.556 -0.210 0.000 0.367 198 H C 0.697 176.022 175.328 -0.006 0.000 1.211 198 H CA -0.690 55.332 56.048 -0.044 0.000 1.139 198 H CB 2.017 31.733 29.762 -0.076 0.000 1.838 198 H HN 0.580 nan 8.280 nan 0.000 0.550 199 K N 1.148 121.155 120.400 -0.656 0.000 2.107 199 K HA -0.145 4.046 4.320 -0.215 0.000 0.211 199 K C 0.918 177.417 176.600 -0.168 0.000 1.049 199 K CA 2.391 58.445 56.287 -0.388 0.000 0.927 199 K CB -0.202 32.036 32.500 -0.436 0.000 0.714 199 K HN 0.608 nan 8.250 nan 0.000 0.452 200 T N -0.205 114.312 114.554 -0.062 0.000 3.155 200 T HA -0.036 4.185 4.350 -0.215 0.000 0.264 200 T C 0.777 175.521 174.700 0.073 0.000 1.160 200 T CA 0.547 62.710 62.100 0.105 0.000 1.075 200 T CB -0.081 68.952 68.868 0.275 0.000 0.921 200 T HN 0.175 nan 8.240 nan 0.000 0.533 201 S N -0.903 114.820 115.700 0.039 0.000 2.596 201 S HA 0.426 4.768 4.470 -0.215 0.000 0.270 201 S C 0.660 175.264 174.600 0.007 0.000 1.155 201 S CA -0.648 57.569 58.200 0.028 0.000 0.827 201 S CB 1.555 64.776 63.200 0.036 0.000 1.130 201 S HN 0.037 nan 8.310 nan 0.000 0.467 202 T N 1.573 116.129 114.554 0.004 0.000 3.033 202 T HA 0.222 4.443 4.350 -0.215 0.000 0.248 202 T C 0.639 175.335 174.700 -0.006 0.000 1.040 202 T CA 0.655 62.753 62.100 -0.002 0.000 1.133 202 T CB -0.213 68.654 68.868 -0.001 0.000 0.895 202 T HN 0.788 nan 8.240 nan 0.000 0.465 203 S N 1.979 117.676 115.700 -0.005 0.000 2.509 203 S HA 0.614 4.955 4.470 -0.215 0.000 0.297 203 S C -3.125 171.465 174.600 -0.016 0.000 1.118 203 S CA -1.884 56.309 58.200 -0.011 0.000 1.074 203 S CB 1.335 64.528 63.200 -0.011 0.000 1.038 203 S HN -0.071 nan 8.310 nan 0.000 0.498 204 P HA 0.081 nan 4.420 nan 0.000 0.264 204 P C -0.541 176.733 177.300 -0.043 0.000 1.179 204 P CA -0.268 62.808 63.100 -0.039 0.000 0.763 204 P CB 0.273 31.943 31.700 -0.050 0.000 0.806 205 I N 3.671 124.208 120.570 -0.055 0.000 2.354 205 I HA 0.349 4.390 4.170 -0.215 0.000 0.292 205 I C -1.286 174.779 176.117 -0.087 0.000 0.989 205 I CA -0.720 60.545 61.300 -0.058 0.000 1.188 205 I CB 1.293 39.268 38.000 -0.043 0.000 1.342 205 I HN -0.021 nan 8.210 nan 0.000 0.457 206 V N 8.217 128.086 119.914 -0.076 0.000 2.555 206 V HA 0.531 4.522 4.120 -0.215 0.000 0.302 206 V C -0.106 175.943 176.094 -0.075 0.000 1.038 206 V CA -0.759 61.487 62.300 -0.090 0.000 0.887 206 V CB 2.129 33.908 31.823 -0.073 0.000 0.991 206 V HN 0.679 nan 8.190 nan 0.000 0.434 207 K N 2.262 122.608 120.400 -0.090 0.000 2.426 207 K HA 0.832 5.024 4.320 -0.215 0.000 0.251 207 K C -1.173 175.410 176.600 -0.028 0.000 0.941 207 K CA -0.529 55.728 56.287 -0.050 0.000 0.808 207 K CB 2.440 34.911 32.500 -0.049 0.000 1.265 207 K HN 0.810 nan 8.250 nan 0.000 0.432 208 S N 1.339 117.056 115.700 0.029 0.000 2.579 208 S HA 0.699 5.041 4.470 -0.215 0.000 0.272 208 S C -1.251 173.449 174.600 0.167 0.000 1.141 208 S CA -1.054 57.175 58.200 0.048 0.000 0.843 208 S CB 0.974 64.164 63.200 -0.016 0.000 1.122 208 S HN 0.561 nan 8.310 nan 0.000 0.468 209 F N -0.440 119.576 119.950 0.109 0.000 2.601 209 F HA 0.715 5.103 4.527 -0.232 0.000 0.309 209 F C -0.083 175.812 175.800 0.158 0.000 1.089 209 F CA -1.050 57.013 58.000 0.105 0.000 0.940 209 F CB 0.968 40.031 39.000 0.104 0.000 1.273 209 F HN 0.365 nan 8.300 nan 0.000 0.450 210 N N 1.035 119.862 118.700 0.211 0.000 2.336 210 N HA 0.043 4.654 4.740 -0.215 0.000 0.189 210 N C 0.469 176.100 175.510 0.202 0.000 1.113 210 N CA 0.446 53.555 53.050 0.099 0.000 0.858 210 N CB -0.063 38.461 38.487 0.061 0.000 0.970 210 N HN 0.768 nan 8.380 nan 0.000 0.471 211 R N -0.196 120.571 120.500 0.446 0.000 3.641 211 R HA -0.271 3.941 4.340 -0.215 0.000 0.286 211 R C -0.571 175.838 176.300 0.180 0.000 1.153 211 R CA 0.997 57.319 56.100 0.370 0.000 0.775 211 R CB -1.268 29.245 30.300 0.355 0.000 1.215 211 R HN 0.228 nan 8.270 nan 0.000 0.474 212 N N -1.501 117.281 118.700 0.135 0.000 2.228 212 N HA -0.007 4.604 4.740 -0.215 0.000 0.299 212 N C 0.638 176.193 175.510 0.074 0.000 0.829 212 N CA 0.385 53.479 53.050 0.073 0.000 0.772 212 N CB -0.423 38.088 38.487 0.040 0.000 2.041 212 N HN 0.141 nan 8.380 nan 0.000 1.019 213 E N 0.406 120.661 120.200 0.092 0.000 2.197 213 E HA -0.132 4.089 4.350 -0.215 0.000 0.205 213 E C 0.123 176.767 176.600 0.074 0.000 1.029 213 E CA 1.172 57.624 56.400 0.086 0.000 0.828 213 E CB 0.052 29.825 29.700 0.122 0.000 0.737 213 E HN 0.362 nan 8.360 nan 0.000 0.464 214 C N 0.000 119.353 119.300 0.088 0.000 2.653 214 C HA 0.000 4.331 4.460 -0.215 0.000 0.325 214 C CA 0.000 59.056 59.018 0.063 0.000 1.963 214 C CB 0.000 27.778 27.740 0.063 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568