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 2gsi_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQPAT IScGASTSGY SYMDWNQQKP GQPPRRLIYL DATA SEQUENCE VSNLESGVPA RFSGSGSGTD FTLNIHPVEE EDAATYYcSH IRELPRSSGG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.006 0.000 2.045 1 D CA 0.000 54.015 54.000 0.024 0.000 0.868 1 D CB 0.000 40.820 40.800 0.034 0.000 0.688 2 I N 0.905 121.453 120.570 -0.036 0.000 2.336 2 I HA 0.266 4.436 4.170 0.000 0.000 0.292 2 I C -0.105 175.941 176.117 -0.119 0.000 0.991 2 I CA -0.931 60.279 61.300 -0.150 0.000 1.227 2 I CB 1.585 39.315 38.000 -0.451 0.000 1.366 2 I HN 0.022 nan 8.210 nan 0.000 0.466 3 V N 7.970 127.836 119.914 -0.079 0.000 2.408 3 V HA 0.229 4.349 4.120 0.000 0.000 0.267 3 V C 0.170 176.233 176.094 -0.051 0.000 1.047 3 V CA -0.322 61.953 62.300 -0.042 0.000 0.937 3 V CB 0.799 32.613 31.823 -0.015 0.000 0.999 3 V HN 0.456 nan 8.190 nan 0.000 0.472 4 L N 4.759 125.960 121.223 -0.036 0.000 2.282 4 L HA 0.478 4.818 4.340 0.000 0.000 0.288 4 L C 0.379 177.261 176.870 0.020 0.000 1.033 4 L CA 0.059 54.883 54.840 -0.026 0.000 0.807 4 L CB 1.643 43.677 42.059 -0.043 0.000 1.209 4 L HN 0.545 nan 8.230 nan 0.000 0.423 5 T N 3.208 117.783 114.554 0.036 0.000 2.893 5 T HA 0.254 4.604 4.350 0.000 0.000 0.324 5 T C -0.284 174.467 174.700 0.084 0.000 1.082 5 T CA -0.407 61.726 62.100 0.056 0.000 0.983 5 T CB 0.633 69.529 68.868 0.047 0.000 1.005 5 T HN 0.468 nan 8.240 nan 0.000 0.475 6 Q N 1.920 121.779 119.800 0.099 0.000 2.267 6 Q HA 0.517 4.857 4.340 0.000 0.000 0.255 6 Q C -0.445 175.625 176.000 0.118 0.000 0.923 6 Q CA -0.287 55.599 55.803 0.138 0.000 0.925 6 Q CB 1.294 30.125 28.738 0.155 0.000 1.195 6 Q HN 0.518 nan 8.270 nan 0.000 0.417 7 S N 3.730 119.507 115.700 0.128 0.000 2.557 7 S HA 0.634 5.104 4.470 0.000 0.000 0.291 7 S C -2.540 172.109 174.600 0.081 0.000 1.116 7 S CA -1.510 56.744 58.200 0.090 0.000 0.992 7 S CB 1.244 64.489 63.200 0.075 0.000 1.028 7 S HN 0.396 nan 8.310 nan 0.000 0.484 8 P HA 0.430 nan 4.420 nan 0.000 0.284 8 P C 0.239 177.571 177.300 0.053 0.000 1.292 8 P CA -0.471 62.658 63.100 0.048 0.000 0.800 8 P CB 0.791 32.511 31.700 0.032 0.000 1.188 9 A N -0.532 122.314 122.820 0.044 0.000 1.970 9 A HA 0.092 4.412 4.320 0.000 0.000 0.216 9 A C 1.262 178.868 177.584 0.038 0.000 1.170 9 A CA 1.400 53.462 52.037 0.041 0.000 0.645 9 A CB -0.639 18.381 19.000 0.033 0.000 0.816 9 A HN 0.527 nan 8.150 nan 0.000 0.447 10 S N -1.828 113.894 115.700 0.036 0.000 2.546 10 S HA 0.671 5.141 4.470 0.000 0.000 0.274 10 S C -1.814 172.811 174.600 0.040 0.000 1.121 10 S CA -0.432 57.792 58.200 0.040 0.000 0.887 10 S CB 1.431 64.649 63.200 0.030 0.000 1.094 10 S HN 0.547 nan 8.310 nan 0.000 0.474 11 L N 3.019 124.274 121.223 0.052 0.000 2.562 11 L HA 0.813 5.153 4.340 0.000 0.000 0.266 11 L C -1.081 175.828 176.870 0.065 0.000 0.949 11 L CA 0.008 54.875 54.840 0.045 0.000 0.879 11 L CB 1.668 43.744 42.059 0.029 0.000 1.278 11 L HN 0.771 nan 8.230 nan 0.000 0.404 12 A N 4.825 127.683 122.820 0.062 0.000 2.310 12 A HA 0.791 5.111 4.320 0.000 0.000 0.304 12 A C -1.048 176.573 177.584 0.060 0.000 1.231 12 A CA -0.248 51.843 52.037 0.090 0.000 0.799 12 A CB 1.163 20.237 19.000 0.123 0.000 1.162 12 A HN 1.139 nan 8.150 nan 0.000 0.486 13 V N 0.668 120.609 119.914 0.045 0.000 2.823 13 V HA 0.827 4.947 4.120 0.000 0.000 0.312 13 V C -0.012 176.080 176.094 -0.004 0.000 1.072 13 V CA -0.645 61.660 62.300 0.008 0.000 0.937 13 V CB 1.595 33.406 31.823 -0.020 0.000 1.013 13 V HN 0.740 nan 8.190 nan 0.000 0.430 14 S N 3.865 119.553 115.700 -0.019 0.000 2.580 14 S HA 0.617 5.087 4.470 0.000 0.000 0.274 14 S C -0.188 174.385 174.600 -0.045 0.000 1.329 14 S CA -0.540 57.639 58.200 -0.035 0.000 1.036 14 S CB 0.789 63.970 63.200 -0.033 0.000 0.919 14 S HN 0.700 nan 8.310 nan 0.000 0.515 15 L N 2.494 123.687 121.223 -0.050 0.000 2.540 15 L HA 0.333 4.673 4.340 0.000 0.000 0.276 15 L C 1.566 178.410 176.870 -0.044 0.000 1.212 15 L CA 1.449 56.262 54.840 -0.045 0.000 0.893 15 L CB -0.911 41.121 42.059 -0.045 0.000 1.138 15 L HN 1.062 nan 8.230 nan 0.000 0.491 16 G N 1.103 109.878 108.800 -0.042 0.000 2.234 16 G HA2 -0.244 3.716 3.960 0.000 0.000 0.235 16 G HA3 -0.244 3.716 3.960 0.000 0.000 0.235 16 G C 0.329 175.188 174.900 -0.068 0.000 0.997 16 G CA 0.136 45.215 45.100 -0.036 0.000 0.623 16 G HN 0.626 nan 8.290 nan 0.000 0.514 17 Q N 1.635 121.379 119.800 -0.093 0.000 2.317 17 Q HA 0.521 4.861 4.340 0.000 0.000 0.229 17 Q C -2.235 173.655 176.000 -0.182 0.000 0.984 17 Q CA -1.561 54.152 55.803 -0.150 0.000 0.911 17 Q CB 1.738 30.413 28.738 -0.105 0.000 1.217 17 Q HN 0.311 nan 8.270 nan 0.000 0.501 18 P HA 0.324 nan 4.420 nan 0.000 0.279 18 P C -1.796 175.426 177.300 -0.130 0.000 1.252 18 P CA -0.330 62.653 63.100 -0.195 0.000 0.811 18 P CB 1.292 32.830 31.700 -0.271 0.000 1.035 19 A N 0.849 123.594 122.820 -0.124 0.000 2.475 19 A HA 0.749 5.069 4.320 0.000 0.000 0.301 19 A C -0.870 176.620 177.584 -0.157 0.000 1.059 19 A CA -0.438 51.520 52.037 -0.133 0.000 0.710 19 A CB 1.301 20.216 19.000 -0.141 0.000 1.288 19 A HN 0.430 nan 8.150 nan 0.000 0.408 20 T N 1.702 116.171 114.554 -0.142 0.000 2.971 20 T HA 0.588 4.938 4.350 0.000 0.000 0.304 20 T C -0.854 173.763 174.700 -0.139 0.000 1.038 20 T CA -0.069 61.941 62.100 -0.151 0.000 1.007 20 T CB 0.763 69.576 68.868 -0.092 0.000 1.055 20 T HN 0.496 nan 8.240 nan 0.000 0.451 21 I N 1.579 122.034 120.570 -0.192 0.000 2.603 21 I HA 0.576 4.746 4.170 0.000 0.000 0.300 21 I C 0.178 176.315 176.117 0.034 0.000 1.017 21 I CA -0.680 60.562 61.300 -0.097 0.000 1.098 21 I CB 2.278 40.177 38.000 -0.168 0.000 1.279 21 I HN 0.454 nan 8.210 nan 0.000 0.437 22 S N 2.543 118.340 115.700 0.162 0.000 2.578 22 S HA 0.561 5.031 4.470 0.000 0.000 0.301 22 S C -1.189 173.635 174.600 0.372 0.000 1.091 22 S CA -0.543 57.812 58.200 0.257 0.000 1.032 22 S CB 1.836 65.127 63.200 0.151 0.000 1.064 22 S HN 0.705 nan 8.310 nan 0.000 0.508 23 c N 2.423 121.257 118.600 0.391 0.000 2.481 23 c HA 0.806 5.376 4.570 0.000 0.000 0.324 23 c C 0.254 174.489 174.090 0.243 0.000 1.170 23 c CA -0.287 56.200 56.329 0.264 0.000 1.361 23 c CB -0.154 42.418 42.510 0.103 0.000 1.977 23 c HN 0.979 nan 8.230 nan 0.000 0.459 24 G N 4.036 112.928 108.800 0.153 0.000 2.417 24 G HA2 0.681 4.641 3.960 0.000 0.000 0.320 24 G HA3 0.681 4.641 3.960 0.000 0.000 0.320 24 G C -0.376 174.577 174.900 0.088 0.000 1.204 24 G CA -0.041 45.137 45.100 0.131 0.000 0.923 24 G HN 1.370 nan 8.290 nan 0.000 0.466 25 A N 1.903 124.790 122.820 0.113 0.000 2.309 25 A HA 0.552 4.872 4.320 0.000 0.000 0.298 25 A C 1.435 179.025 177.584 0.009 0.000 1.165 25 A CA 0.146 52.199 52.037 0.028 0.000 0.821 25 A CB 0.904 19.945 19.000 0.068 0.000 1.102 25 A HN 1.463 nan 8.150 nan 0.000 0.500 26 S N 1.396 117.076 115.700 -0.033 0.000 2.607 26 S HA 0.066 4.536 4.470 0.000 0.000 0.224 26 S C 0.830 175.420 174.600 -0.018 0.000 0.969 26 S CA 0.946 59.135 58.200 -0.019 0.000 0.927 26 S CB -0.779 62.407 63.200 -0.024 0.000 0.772 26 S HN 1.123 nan 8.310 nan 0.000 0.533 27 T N -1.420 113.217 114.554 0.140 0.000 2.598 27 T HA 0.542 4.892 4.350 0.000 0.000 0.254 27 T C -0.464 174.297 174.700 0.101 0.000 0.889 27 T CA -0.666 61.519 62.100 0.143 0.000 1.091 27 T CB 0.604 69.603 68.868 0.218 0.000 1.437 27 T HN 0.043 nan 8.240 nan 0.000 0.542 28 S N 1.096 116.853 115.700 0.095 0.000 2.494 28 S HA 0.604 5.074 4.470 0.000 0.000 0.312 28 S C 0.838 175.485 174.600 0.077 0.000 1.121 28 S CA -0.072 58.171 58.200 0.071 0.000 1.068 28 S CB -0.542 62.693 63.200 0.057 0.000 1.141 28 S HN 1.474 nan 8.310 nan 0.000 0.527 29 G N 0.953 109.786 108.800 0.055 0.000 2.341 29 G HA2 0.186 4.146 3.960 0.000 0.000 0.196 29 G HA3 0.186 4.146 3.960 0.000 0.000 0.196 29 G C -0.142 174.754 174.900 -0.008 0.000 1.231 29 G CA -0.492 44.630 45.100 0.037 0.000 1.155 29 G HN 1.048 nan 8.290 nan 0.000 0.529 30 Y N -0.167 120.086 120.300 -0.078 0.000 2.459 30 Y HA 0.522 5.072 4.550 0.000 0.000 0.349 30 Y C 1.325 176.997 175.900 -0.380 0.000 1.266 30 Y CA 0.740 58.708 58.100 -0.221 0.000 1.483 30 Y CB 0.196 38.481 38.460 -0.293 0.000 1.362 30 Y HN 1.291 nan 8.280 nan 0.000 0.628 31 S N 0.878 116.383 115.700 -0.325 0.000 2.461 31 S HA 0.401 4.871 4.470 0.000 0.000 0.322 31 S C -1.212 173.212 174.600 -0.294 0.000 1.063 31 S CA -0.285 57.796 58.200 -0.197 0.000 1.120 31 S CB -0.489 62.736 63.200 0.043 0.000 0.968 31 S HN 0.581 nan 8.310 nan 0.000 0.467 32 Y N 2.557 122.857 120.300 0.000 0.000 2.603 32 Y HA 0.279 4.829 4.550 0.000 0.000 0.341 32 Y C 0.259 176.091 175.900 -0.113 0.000 1.272 32 Y CA -0.522 57.558 58.100 -0.033 0.000 1.891 32 Y CB -0.381 38.061 38.460 -0.031 0.000 1.910 32 Y HN 0.483 nan 8.280 nan 0.000 0.432 33 M N 2.247 121.775 119.600 -0.121 0.000 2.180 33 M HA 0.376 4.856 4.480 0.000 0.000 0.350 33 M C -1.401 174.784 176.300 -0.193 0.000 1.125 33 M CA -0.606 54.509 55.300 -0.309 0.000 1.031 33 M CB 0.644 32.852 32.600 -0.653 0.000 1.623 33 M HN 0.262 nan 8.290 nan 0.000 0.451 34 D N 3.387 123.653 120.400 -0.224 0.000 2.457 34 D HA 0.553 5.193 4.640 0.000 0.000 0.240 34 D C -1.766 174.400 176.300 -0.224 0.000 1.041 34 D CA 0.319 54.261 54.000 -0.097 0.000 0.861 34 D CB 1.135 41.935 40.800 0.001 0.000 1.394 34 D HN 0.577 nan 8.370 nan 0.000 0.473 35 W N 1.539 122.886 121.300 0.079 0.000 2.532 35 W HA 0.446 5.106 4.660 0.000 0.000 0.321 35 W C -0.192 176.398 176.519 0.119 0.000 1.037 35 W CA -0.673 56.740 57.345 0.115 0.000 1.220 35 W CB 1.071 30.602 29.460 0.119 0.000 1.361 35 W HN 0.105 nan 8.180 nan 0.000 0.468 36 N N 2.400 121.336 118.700 0.394 0.000 2.432 36 N HA 0.389 5.129 4.740 0.000 0.000 0.292 36 N C -1.331 174.323 175.510 0.240 0.000 1.193 36 N CA -0.906 52.304 53.050 0.268 0.000 0.878 36 N CB 1.894 40.511 38.487 0.217 0.000 1.252 36 N HN 0.476 nan 8.380 nan 0.000 0.520 37 Q N 0.573 120.405 119.800 0.052 0.000 2.289 37 Q HA 0.205 4.545 4.340 0.000 0.000 0.270 37 Q C -1.701 174.236 176.000 -0.104 0.000 1.038 37 Q CA -0.476 55.208 55.803 -0.199 0.000 0.812 37 Q CB 1.892 30.354 28.738 -0.461 0.000 1.300 37 Q HN 0.540 nan 8.270 nan 0.000 0.427 38 Q N 3.803 123.551 119.800 -0.086 0.000 2.431 38 Q HA 0.296 4.636 4.340 0.000 0.000 0.249 38 Q C -1.071 174.884 176.000 -0.074 0.000 1.025 38 Q CA -0.355 55.439 55.803 -0.015 0.000 0.835 38 Q CB 0.858 29.663 28.738 0.111 0.000 1.207 38 Q HN 0.388 nan 8.270 nan 0.000 0.490 39 K N 4.308 124.665 120.400 -0.072 0.000 2.382 39 K HA 0.166 4.486 4.320 0.000 0.000 0.275 39 K C -2.317 174.269 176.600 -0.023 0.000 1.009 39 K CA -1.557 54.697 56.287 -0.056 0.000 0.970 39 K CB 0.160 32.636 32.500 -0.041 0.000 0.934 39 K HN 0.444 nan 8.250 nan 0.000 0.479 40 P HA -0.128 nan 4.420 nan 0.000 0.259 40 P C 0.142 177.448 177.300 0.010 0.000 1.163 40 P CA 0.891 63.995 63.100 0.006 0.000 0.760 40 P CB 0.193 31.896 31.700 0.005 0.000 0.762 41 G N 2.335 111.148 108.800 0.021 0.000 2.386 41 G HA2 -0.250 3.710 3.960 0.000 0.000 0.295 41 G HA3 -0.250 3.710 3.960 0.000 0.000 0.295 41 G C -0.281 174.625 174.900 0.010 0.000 0.979 41 G CA -0.079 45.033 45.100 0.019 0.000 1.193 41 G HN 0.597 nan 8.290 nan 0.000 0.508 42 Q N -0.559 119.245 119.800 0.008 0.000 2.418 42 Q HA 0.369 4.709 4.340 0.000 0.000 0.282 42 Q C -2.574 173.428 176.000 0.003 0.000 1.044 42 Q CA -1.823 53.980 55.803 0.001 0.000 0.813 42 Q CB 3.128 31.863 28.738 -0.006 0.000 1.428 42 Q HN 0.218 nan 8.270 nan 0.000 0.402 43 P HA 0.098 nan 4.420 nan 0.000 0.268 43 P C -2.525 174.774 177.300 -0.002 0.000 1.208 43 P CA -0.939 62.158 63.100 -0.004 0.000 0.777 43 P CB -0.517 31.177 31.700 -0.010 0.000 0.875 44 P HA 0.203 nan 4.420 nan 0.000 0.270 44 P C -0.083 177.220 177.300 0.005 0.000 1.223 44 P CA 0.225 63.335 63.100 0.016 0.000 0.785 44 P CB 0.549 32.251 31.700 0.005 0.000 0.923 45 R N 1.371 121.876 120.500 0.010 0.000 2.686 45 R HA 0.416 4.756 4.340 0.000 0.000 0.286 45 R C -0.469 175.848 176.300 0.029 0.000 0.969 45 R CA -1.001 55.101 56.100 0.003 0.000 0.898 45 R CB 1.541 31.829 30.300 -0.020 0.000 1.183 45 R HN 0.397 nan 8.270 nan 0.000 0.456 46 R N 4.486 125.007 120.500 0.035 0.000 2.265 46 R HA 0.206 4.546 4.340 0.000 0.000 0.314 46 R C 0.311 176.656 176.300 0.075 0.000 1.053 46 R CA -0.116 56.030 56.100 0.075 0.000 0.931 46 R CB 0.675 31.016 30.300 0.069 0.000 1.024 46 R HN 0.675 nan 8.270 nan 0.000 0.457 47 L N 4.469 125.753 121.223 0.102 0.000 2.286 47 L HA 0.289 4.629 4.340 0.000 0.000 0.203 47 L C 0.432 177.377 176.870 0.125 0.000 1.068 47 L CA 0.532 55.393 54.840 0.035 0.000 0.811 47 L CB 0.310 42.333 42.059 -0.061 0.000 0.989 47 L HN 0.588 nan 8.230 nan 0.000 0.467 48 I N -0.566 120.138 120.570 0.223 0.000 2.571 48 I HA 0.208 4.378 4.170 0.000 0.000 0.289 48 I C -1.283 174.994 176.117 0.266 0.000 1.115 48 I CA -0.820 60.617 61.300 0.228 0.000 1.045 48 I CB 2.162 40.320 38.000 0.264 0.000 1.238 48 I HN -0.048 nan 8.210 nan 0.000 0.424 49 Y N 4.442 124.802 120.300 0.101 0.000 2.509 49 Y HA 0.766 5.316 4.550 0.000 0.000 0.341 49 Y C 0.253 176.187 175.900 0.056 0.000 1.038 49 Y CA -1.537 56.603 58.100 0.067 0.000 1.089 49 Y CB 1.167 39.660 38.460 0.056 0.000 1.241 49 Y HN 0.453 nan 8.280 nan 0.000 0.468 50 L N 3.622 124.894 121.223 0.081 0.000 3.632 50 L HA -0.382 3.958 4.340 0.000 0.000 0.510 50 L C 0.613 177.440 176.870 -0.071 0.000 1.299 50 L CA 0.525 55.336 54.840 -0.048 0.000 0.829 50 L CB -1.523 40.495 42.059 -0.070 0.000 1.559 50 L HN 0.997 nan 8.230 nan 0.000 0.857 51 V N -2.631 117.280 119.914 -0.005 0.000 0.489 51 V HA -0.519 3.602 4.120 0.000 0.000 0.092 51 V C 1.495 177.674 176.094 0.141 0.000 2.367 51 V CA 2.559 64.929 62.300 0.118 0.000 3.630 51 V CB -1.179 30.752 31.823 0.180 0.000 0.914 51 V HN 0.691 nan 8.190 nan 0.000 0.957 52 S N -1.582 114.122 115.700 0.007 0.000 2.651 52 S HA 0.234 4.704 4.470 0.000 0.000 0.259 52 S C 0.292 174.817 174.600 -0.125 0.000 1.073 52 S CA -0.007 58.184 58.200 -0.015 0.000 1.090 52 S CB 0.422 63.617 63.200 -0.008 0.000 1.042 52 S HN 0.672 nan 8.310 nan 0.000 0.581 53 N N 2.558 121.051 118.700 -0.345 0.000 2.442 53 N HA 0.243 4.983 4.740 0.000 0.000 0.265 53 N C -0.732 174.536 175.510 -0.404 0.000 1.138 53 N CA 0.163 52.879 53.050 -0.558 0.000 0.956 53 N CB 0.310 37.986 38.487 -1.350 0.000 1.067 53 N HN 0.294 nan 8.380 nan 0.000 0.474 54 L N 1.651 122.808 121.223 -0.110 0.000 2.367 54 L HA 0.122 4.462 4.340 0.000 0.000 0.275 54 L C 0.711 177.689 176.870 0.179 0.000 1.129 54 L CA -0.234 54.633 54.840 0.044 0.000 0.839 54 L CB 0.680 42.775 42.059 0.060 0.000 1.133 54 L HN 0.458 nan 8.230 nan 0.000 0.453 55 E N 2.652 122.985 120.200 0.222 0.000 2.229 55 E HA 0.073 4.423 4.350 0.000 0.000 0.283 55 E C -0.220 176.456 176.600 0.127 0.000 1.030 55 E CA -0.051 56.500 56.400 0.252 0.000 0.836 55 E CB 1.167 30.999 29.700 0.219 0.000 1.068 55 E HN 0.434 nan 8.360 nan 0.000 0.401 56 S N 3.134 118.899 115.700 0.107 0.000 2.810 56 S HA 0.206 4.677 4.470 0.000 0.000 0.329 56 S C 1.117 175.745 174.600 0.047 0.000 1.231 56 S CA 1.516 59.756 58.200 0.067 0.000 1.042 56 S CB -0.429 62.799 63.200 0.046 0.000 0.756 56 S HN 0.859 nan 8.310 nan 0.000 0.504 57 G N 3.139 111.966 108.800 0.045 0.000 2.376 57 G HA2 -0.227 3.733 3.960 0.000 0.000 0.208 57 G HA3 -0.227 3.733 3.960 0.000 0.000 0.208 57 G C 0.093 175.019 174.900 0.043 0.000 1.032 57 G CA -0.171 44.951 45.100 0.036 0.000 0.641 57 G HN 0.925 nan 8.290 nan 0.000 0.503 58 V N 4.851 124.790 119.914 0.042 0.000 2.585 58 V HA 0.399 4.519 4.120 0.000 0.000 0.296 58 V C -0.918 175.253 176.094 0.128 0.000 1.035 58 V CA -0.528 61.800 62.300 0.047 0.000 1.084 58 V CB 0.988 32.800 31.823 -0.017 0.000 0.953 58 V HN 0.412 nan 8.190 nan 0.000 0.483 59 P HA 0.161 nan 4.420 nan 0.000 0.271 59 P C 0.609 178.021 177.300 0.188 0.000 1.218 59 P CA -0.157 63.057 63.100 0.190 0.000 0.780 59 P CB 1.078 32.900 31.700 0.203 0.000 0.901 60 A N 4.149 127.022 122.820 0.090 0.000 2.067 60 A HA -0.287 4.033 4.320 0.000 0.000 0.224 60 A C 2.052 179.642 177.584 0.011 0.000 1.172 60 A CA 1.712 53.776 52.037 0.045 0.000 0.662 60 A CB -0.978 18.026 19.000 0.007 0.000 0.814 60 A HN 0.619 nan 8.150 nan 0.000 0.468 61 R N -2.062 118.419 120.500 -0.031 0.000 2.241 61 R HA -0.019 4.321 4.340 0.000 0.000 0.224 61 R C -0.415 175.713 176.300 -0.286 0.000 1.101 61 R CA 0.469 56.453 56.100 -0.193 0.000 0.995 61 R CB -0.293 29.833 30.300 -0.291 0.000 0.870 61 R HN 0.494 nan 8.270 nan 0.000 0.463 62 F N 0.650 120.572 119.950 -0.047 0.000 2.399 62 F HA 0.257 4.784 4.527 0.000 0.000 0.334 62 F C 0.486 176.244 175.800 -0.071 0.000 1.097 62 F CA -0.371 57.589 58.000 -0.067 0.000 1.076 62 F CB 1.691 40.669 39.000 -0.036 0.000 1.162 62 F HN -0.126 nan 8.300 nan 0.000 0.495 63 S N 0.843 116.589 115.700 0.078 0.000 2.535 63 S HA 0.822 5.292 4.470 0.000 0.000 0.272 63 S C -0.836 173.754 174.600 -0.016 0.000 1.149 63 S CA -0.909 57.309 58.200 0.031 0.000 0.888 63 S CB 1.358 64.557 63.200 -0.002 0.000 1.110 63 S HN 0.961 nan 8.310 nan 0.000 0.463 64 G N 0.417 109.235 108.800 0.030 0.000 2.498 64 G HA2 0.816 4.776 3.960 0.000 0.000 0.312 64 G HA3 0.816 4.776 3.960 0.000 0.000 0.312 64 G C -0.699 174.293 174.900 0.152 0.000 1.230 64 G CA -0.481 44.667 45.100 0.079 0.000 0.968 64 G HN 1.704 nan 8.290 nan 0.000 0.481 65 S N -0.983 114.849 115.700 0.221 0.000 2.570 65 S HA 0.958 5.428 4.470 0.000 0.000 0.270 65 S C -0.095 174.640 174.600 0.224 0.000 1.149 65 S CA 0.223 58.526 58.200 0.171 0.000 0.837 65 S CB 1.828 65.071 63.200 0.071 0.000 1.124 65 S HN 2.527 nan 8.310 nan 0.000 0.465 66 G N 0.326 109.177 108.800 0.085 0.000 2.350 66 G HA2 0.541 4.501 3.960 0.000 0.000 0.282 66 G HA3 0.541 4.501 3.960 0.000 0.000 0.282 66 G C -0.717 173.985 174.900 -0.329 0.000 1.314 66 G CA 0.346 45.309 45.100 -0.229 0.000 0.915 66 G HN 2.465 nan 8.290 nan 0.000 0.499 67 S N -2.039 113.156 115.700 -0.841 0.000 2.622 67 S HA 0.731 5.201 4.470 0.000 0.000 0.275 67 S C 1.114 175.434 174.600 -0.466 0.000 1.112 67 S CA 0.736 58.687 58.200 -0.414 0.000 0.837 67 S CB 1.022 64.129 63.200 -0.156 0.000 1.082 67 S HN 3.011 nan 8.310 nan 0.000 0.456 68 G N 2.175 110.955 108.800 -0.033 0.000 2.686 68 G HA2 -0.413 3.547 3.960 0.000 0.000 0.329 68 G HA3 -0.413 3.547 3.960 0.000 0.000 0.329 68 G C 1.108 176.091 174.900 0.137 0.000 1.187 68 G CA 2.147 47.275 45.100 0.047 0.000 0.965 68 G HN 2.335 nan 8.290 nan 0.000 0.549 69 T N -2.151 112.403 114.554 -0.001 0.000 3.037 69 T HA 0.417 4.767 4.350 0.000 0.000 0.251 69 T C 0.256 174.991 174.700 0.060 0.000 1.079 69 T CA 1.302 63.459 62.100 0.095 0.000 1.067 69 T CB 0.439 69.329 68.868 0.036 0.000 0.948 69 T HN 0.426 nan 8.240 nan 0.000 0.496 70 D N 0.635 120.836 120.400 -0.331 0.000 2.505 70 D HA 0.668 5.308 4.640 0.000 0.000 0.249 70 D C -1.270 174.601 176.300 -0.716 0.000 1.082 70 D CA -0.451 53.381 54.000 -0.279 0.000 0.839 70 D CB 1.415 42.113 40.800 -0.170 0.000 1.317 70 D HN 0.208 nan 8.370 nan 0.000 0.497 71 F N -0.093 119.928 119.950 0.118 0.000 2.619 71 F HA 0.529 5.056 4.527 0.000 0.000 0.308 71 F C 0.222 176.223 175.800 0.335 0.000 1.097 71 F CA -0.882 57.243 58.000 0.207 0.000 0.953 71 F CB 2.183 41.301 39.000 0.197 0.000 1.287 71 F HN 0.113 nan 8.300 nan 0.000 0.446 72 T N 0.011 114.856 114.554 0.484 0.000 2.903 72 T HA 0.773 5.123 4.350 0.000 0.000 0.299 72 T C -1.865 172.852 174.700 0.028 0.000 1.093 72 T CA -0.786 61.484 62.100 0.284 0.000 1.002 72 T CB 1.982 70.903 68.868 0.088 0.000 1.127 72 T HN 0.614 nan 8.240 nan 0.000 0.488 73 L N 2.275 123.197 121.223 -0.503 0.000 2.322 73 L HA 0.608 4.948 4.340 0.000 0.000 0.281 73 L C -0.864 175.756 176.870 -0.415 0.000 1.014 73 L CA -0.580 53.801 54.840 -0.765 0.000 0.815 73 L CB 1.345 42.419 42.059 -1.642 0.000 1.247 73 L HN 0.764 nan 8.230 nan 0.000 0.421 74 N N 6.057 124.606 118.700 -0.253 0.000 2.362 74 N HA 0.575 5.315 4.740 0.000 0.000 0.298 74 N C -1.153 174.223 175.510 -0.224 0.000 1.048 74 N CA -0.323 52.615 53.050 -0.187 0.000 0.858 74 N CB 2.224 40.644 38.487 -0.112 0.000 1.218 74 N HN 0.502 nan 8.380 nan 0.000 0.488 75 I N 0.662 121.072 120.570 -0.266 0.000 2.646 75 I HA 0.415 4.585 4.170 0.000 0.000 0.299 75 I C -0.326 175.694 176.117 -0.162 0.000 1.036 75 I CA -0.679 60.385 61.300 -0.394 0.000 1.074 75 I CB 2.141 39.840 38.000 -0.502 0.000 1.258 75 I HN 0.509 nan 8.210 nan 0.000 0.430 76 H N 5.378 124.271 119.070 -0.294 0.000 3.091 76 H HA 0.173 4.729 4.556 0.000 0.000 0.298 76 H C -3.036 172.192 175.328 -0.168 0.000 1.313 76 H CA -1.169 54.765 56.048 -0.191 0.000 1.638 76 H CB 1.538 31.215 29.762 -0.142 0.000 2.329 76 H HN 0.381 nan 8.280 nan 0.000 0.409 77 P HA 0.092 nan 4.420 nan 0.000 0.272 77 P C -0.273 176.994 177.300 -0.056 0.000 1.240 77 P CA -0.534 62.638 63.100 0.119 0.000 0.791 77 P CB 1.363 33.108 31.700 0.075 0.000 0.978 78 V N 1.322 121.196 119.914 -0.067 0.000 2.617 78 V HA 0.259 4.379 4.120 0.000 0.000 0.298 78 V C 0.580 176.646 176.094 -0.047 0.000 1.048 78 V CA -0.189 62.061 62.300 -0.083 0.000 0.964 78 V CB 1.136 32.917 31.823 -0.069 0.000 1.004 78 V HN 0.602 nan 8.190 nan 0.000 0.466 79 E N 2.399 122.583 120.200 -0.026 0.000 2.410 79 E HA 0.378 4.728 4.350 0.000 0.000 0.269 79 E C 0.030 176.636 176.600 0.010 0.000 0.937 79 E CA -0.749 55.646 56.400 -0.008 0.000 0.793 79 E CB 1.748 31.449 29.700 0.002 0.000 1.314 79 E HN 0.584 nan 8.360 nan 0.000 0.447 80 E N 1.304 121.502 120.200 -0.004 0.000 2.049 80 E HA -0.259 4.091 4.350 0.000 0.000 0.198 80 E C 1.458 178.065 176.600 0.013 0.000 1.007 80 E CA 1.994 58.386 56.400 -0.013 0.000 0.809 80 E CB -0.166 29.517 29.700 -0.029 0.000 0.749 80 E HN 0.585 nan 8.360 nan 0.000 0.450 81 E N 0.779 120.998 120.200 0.032 0.000 2.516 81 E HA -0.137 4.213 4.350 0.000 0.000 0.199 81 E C 0.227 176.888 176.600 0.102 0.000 1.069 81 E CA 0.708 57.138 56.400 0.050 0.000 0.876 81 E CB 0.001 29.731 29.700 0.050 0.000 0.843 81 E HN 0.288 nan 8.360 nan 0.000 0.530 82 D N 1.477 121.962 120.400 0.141 0.000 2.350 82 D HA 0.080 4.720 4.640 0.000 0.000 0.213 82 D C 0.482 176.909 176.300 0.212 0.000 1.031 82 D CA 0.238 54.395 54.000 0.262 0.000 0.861 82 D CB 0.288 41.277 40.800 0.316 0.000 0.926 82 D HN 0.238 nan 8.370 nan 0.000 0.520 83 A N 0.972 123.854 122.820 0.104 0.000 2.545 83 A HA 0.455 4.775 4.320 0.000 0.000 0.253 83 A C 0.542 178.130 177.584 0.007 0.000 1.074 83 A CA 0.600 52.677 52.037 0.066 0.000 0.760 83 A CB 0.077 19.086 19.000 0.014 0.000 1.005 83 A HN 0.268 nan 8.150 nan 0.000 0.506 84 A N 2.089 124.900 122.820 -0.016 0.000 2.462 84 A HA 0.687 5.007 4.320 0.000 0.000 0.299 84 A C -0.360 177.121 177.584 -0.171 0.000 1.047 84 A CA -0.167 51.781 52.037 -0.149 0.000 0.581 84 A CB 0.047 18.844 19.000 -0.337 0.000 1.466 84 A HN 1.035 nan 8.150 nan 0.000 0.616 85 T N 1.066 115.461 114.554 -0.266 0.000 2.786 85 T HA 0.626 4.976 4.350 0.000 0.000 0.283 85 T C -1.450 172.953 174.700 -0.495 0.000 0.992 85 T CA 0.214 62.132 62.100 -0.303 0.000 0.954 85 T CB 0.248 68.949 68.868 -0.278 0.000 0.934 85 T HN 0.361 nan 8.240 nan 0.000 0.440 86 Y N 2.071 122.220 120.300 -0.251 0.000 2.323 86 Y HA 0.534 5.084 4.550 0.000 0.000 0.331 86 Y C -0.409 175.394 175.900 -0.162 0.000 1.092 86 Y CA -0.777 57.271 58.100 -0.087 0.000 1.150 86 Y CB 0.951 39.446 38.460 0.060 0.000 1.200 86 Y HN 0.555 nan 8.280 nan 0.000 0.472 87 Y N 1.458 122.003 120.300 0.409 0.000 2.361 87 Y HA 0.439 4.990 4.550 0.000 0.000 0.337 87 Y C -0.270 175.736 175.900 0.176 0.000 0.965 87 Y CA -1.651 56.596 58.100 0.246 0.000 1.091 87 Y CB 1.334 39.862 38.460 0.113 0.000 1.182 87 Y HN 0.745 nan 8.280 nan 0.000 0.450 88 c N 0.769 119.408 118.600 0.065 0.000 2.388 88 c HA 0.868 5.438 4.570 0.000 0.000 0.362 88 c C 0.297 174.258 174.090 -0.215 0.000 1.266 88 c CA -0.708 55.328 56.329 -0.488 0.000 2.028 88 c CB 0.457 42.374 42.510 -0.989 0.000 2.440 88 c HN 0.808 nan 8.230 nan 0.000 0.547 89 S N 1.243 116.784 115.700 -0.264 0.000 2.538 89 S HA 0.694 5.164 4.470 0.000 0.000 0.288 89 S C -0.835 173.683 174.600 -0.137 0.000 1.108 89 S CA -0.479 57.645 58.200 -0.126 0.000 0.971 89 S CB 0.739 63.886 63.200 -0.088 0.000 1.041 89 S HN 1.164 nan 8.310 nan 0.000 0.483 90 H N 0.800 119.769 119.070 -0.167 0.000 2.569 90 H HA 0.819 5.375 4.556 0.000 0.000 0.357 90 H C 0.286 175.569 175.328 -0.076 0.000 1.153 90 H CA -0.550 55.409 56.048 -0.147 0.000 1.193 90 H CB 1.412 31.086 29.762 -0.148 0.000 1.602 90 H HN 0.548 nan 8.280 nan 0.000 0.523 91 I N 0.720 121.081 120.570 -0.347 0.000 4.160 91 I HA 0.458 4.629 4.170 0.000 0.000 0.325 91 I C 1.856 177.857 176.117 -0.193 0.000 1.455 91 I CA 0.361 61.450 61.300 -0.352 0.000 1.142 91 I CB -1.357 36.533 38.000 -0.183 0.000 1.262 91 I HN 0.893 nan 8.210 nan 0.000 0.483 92 R N 0.368 120.896 120.500 0.047 0.000 2.092 92 R HA 0.111 4.452 4.340 0.000 0.000 0.231 92 R C 0.891 177.247 176.300 0.092 0.000 1.119 92 R CA 1.759 57.965 56.100 0.177 0.000 0.970 92 R CB -0.343 30.119 30.300 0.270 0.000 0.864 92 R HN 0.692 nan 8.270 nan 0.000 0.440 93 E N -0.545 119.739 120.200 0.140 0.000 2.238 93 E HA 0.371 4.721 4.350 0.000 0.000 0.267 93 E C -1.237 175.358 176.600 -0.009 0.000 0.887 93 E CA -1.135 55.323 56.400 0.095 0.000 0.769 93 E CB 1.732 31.530 29.700 0.164 0.000 1.187 93 E HN 0.247 nan 8.360 nan 0.000 0.416 94 L N 4.056 125.257 121.223 -0.037 0.000 2.417 94 L HA 0.312 4.652 4.340 0.000 0.000 0.268 94 L C -2.061 174.811 176.870 0.002 0.000 1.158 94 L CA -1.015 53.796 54.840 -0.048 0.000 0.819 94 L CB 0.343 42.370 42.059 -0.053 0.000 1.112 94 L HN 0.265 nan 8.230 nan 0.000 0.458 95 P HA 0.134 nan 4.420 nan 0.000 0.271 95 P C -1.001 176.284 177.300 -0.024 0.000 1.220 95 P CA -0.129 62.960 63.100 -0.017 0.000 0.768 95 P CB 0.414 32.114 31.700 -0.001 0.000 0.848 96 R N 1.420 121.834 120.500 -0.144 0.000 2.734 96 R HA 0.358 4.699 4.340 0.000 0.000 0.266 96 R C 0.493 176.719 176.300 -0.123 0.000 1.044 96 R CA 0.182 56.071 56.100 -0.351 0.000 1.128 96 R CB 0.173 30.267 30.300 -0.345 0.000 1.010 96 R HN 0.470 nan 8.270 nan 0.000 0.461 97 S N -0.156 115.547 115.700 0.006 0.000 2.599 97 S HA 0.484 4.955 4.470 0.000 0.000 0.287 97 S C -1.124 173.569 174.600 0.155 0.000 1.105 97 S CA -0.713 57.618 58.200 0.218 0.000 0.899 97 S CB 2.197 65.561 63.200 0.273 0.000 1.100 97 S HN 0.500 nan 8.310 nan 0.000 0.482 98 S N 0.894 116.633 115.700 0.065 0.000 2.521 98 S HA 0.656 5.126 4.470 0.000 0.000 0.295 98 S C 0.380 175.025 174.600 0.076 0.000 1.098 98 S CA -0.781 57.441 58.200 0.037 0.000 0.999 98 S CB 1.616 64.798 63.200 -0.031 0.000 1.034 98 S HN 0.900 nan 8.310 nan 0.000 0.483 99 G N 1.107 109.970 108.800 0.104 0.000 2.732 99 G HA2 0.378 4.338 3.960 0.000 0.000 0.244 99 G HA3 0.378 4.338 3.960 0.000 0.000 0.244 99 G C 1.012 176.049 174.900 0.229 0.000 1.226 99 G CA -0.119 45.064 45.100 0.139 0.000 0.860 99 G HN 0.856 nan 8.290 nan 0.000 0.583 100 G N -1.248 107.661 108.800 0.182 0.000 2.813 100 G HA2 0.502 4.462 3.960 0.000 0.000 0.209 100 G HA3 0.502 4.462 3.960 0.000 0.000 0.209 100 G C 0.900 175.933 174.900 0.222 0.000 1.150 100 G CA 0.882 46.093 45.100 0.186 0.000 0.785 100 G HN 1.957 nan 8.290 nan 0.000 0.535 101 G N -1.875 107.012 108.800 0.146 0.000 2.674 101 G HA2 0.242 4.202 3.960 0.000 0.000 0.686 101 G HA3 0.242 4.202 3.960 0.000 0.000 0.686 101 G C -0.746 174.113 174.900 -0.069 0.000 1.195 101 G CA -0.419 44.565 45.100 -0.194 0.000 0.776 101 G HN 0.558 nan 8.290 nan 0.000 0.654 102 T N 2.629 117.130 114.554 -0.088 0.000 2.890 102 T HA 0.501 4.852 4.350 0.000 0.000 0.295 102 T C -0.155 174.580 174.700 0.059 0.000 0.993 102 T CA -0.697 61.427 62.100 0.041 0.000 0.979 102 T CB 1.655 70.592 68.868 0.114 0.000 0.967 102 T HN 0.562 nan 8.240 nan 0.000 0.441 103 K N 3.433 123.862 120.400 0.049 0.000 2.248 103 K HA 0.379 4.699 4.320 0.000 0.000 0.281 103 K C -0.939 175.724 176.600 0.105 0.000 1.054 103 K CA -0.729 55.593 56.287 0.058 0.000 0.903 103 K CB 0.955 33.479 32.500 0.040 0.000 1.077 103 K HN 0.471 nan 8.250 nan 0.000 0.474 104 L N 4.726 126.036 121.223 0.145 0.000 2.272 104 L HA 0.250 4.590 4.340 0.000 0.000 0.284 104 L C -0.034 176.919 176.870 0.138 0.000 1.045 104 L CA -0.070 54.871 54.840 0.169 0.000 0.842 104 L CB 0.826 43.068 42.059 0.304 0.000 1.224 104 L HN 0.558 nan 8.230 nan 0.000 0.430 105 E N 5.048 125.330 120.200 0.136 0.000 2.227 105 E HA 0.232 4.582 4.350 0.000 0.000 0.282 105 E C -0.699 175.975 176.600 0.123 0.000 1.015 105 E CA -0.888 55.611 56.400 0.166 0.000 0.823 105 E CB 0.991 30.835 29.700 0.241 0.000 1.081 105 E HN 0.452 nan 8.360 nan 0.000 0.396 106 I N 5.181 125.798 120.570 0.078 0.000 2.452 106 I HA 0.031 4.201 4.170 0.000 0.000 0.287 106 I C 0.562 176.674 176.117 -0.010 0.000 1.079 106 I CA 0.059 61.364 61.300 0.008 0.000 1.387 106 I CB 0.237 38.202 38.000 -0.060 0.000 1.404 106 I HN 0.491 nan 8.210 nan 0.000 0.522 107 K N 7.656 128.058 120.400 0.004 0.000 2.227 107 K HA 0.665 4.985 4.320 0.000 0.000 0.280 107 K C -0.374 176.115 176.600 -0.184 0.000 1.041 107 K CA -0.749 55.539 56.287 0.001 0.000 0.905 107 K CB 1.319 33.910 32.500 0.151 0.000 1.068 107 K HN 0.668 nan 8.250 nan 0.000 0.470 108 R N 1.286 121.507 120.500 -0.465 0.000 2.922 108 R HA 0.601 4.941 4.340 0.000 0.000 0.256 108 R C -1.150 175.053 176.300 -0.162 0.000 1.138 108 R CA -0.913 54.978 56.100 -0.349 0.000 0.995 108 R CB 0.339 30.369 30.300 -0.450 0.000 1.226 108 R HN 0.576 nan 8.270 nan 0.000 0.481 109 A N 1.246 124.026 122.820 -0.066 0.000 2.548 109 A HA 0.126 4.446 4.320 0.000 0.000 0.247 109 A C -0.563 177.108 177.584 0.146 0.000 1.067 109 A CA 0.037 52.099 52.037 0.042 0.000 0.757 109 A CB -0.584 18.433 19.000 0.028 0.000 0.996 109 A HN 0.622 nan 8.150 nan 0.000 0.504 110 D N 0.710 121.256 120.400 0.242 0.000 2.601 110 D HA 0.333 4.973 4.640 0.000 0.000 0.229 110 D C 0.301 176.757 176.300 0.260 0.000 1.140 110 D CA 2.057 56.247 54.000 0.317 0.000 0.862 110 D CB 0.467 41.377 40.800 0.184 0.000 1.192 110 D HN 0.854 nan 8.370 nan 0.000 0.480 111 A N 0.889 123.916 122.820 0.343 0.000 2.520 111 A HA 0.712 5.033 4.320 0.000 0.000 0.298 111 A C -0.798 176.996 177.584 0.350 0.000 1.051 111 A CA -0.480 51.726 52.037 0.282 0.000 0.690 111 A CB 1.619 20.766 19.000 0.245 0.000 1.281 111 A HN 0.548 nan 8.150 nan 0.000 0.402 112 A N 2.775 125.748 122.820 0.255 0.000 2.304 112 A HA 0.842 5.162 4.320 0.000 0.000 0.301 112 A C -2.520 175.183 177.584 0.199 0.000 1.132 112 A CA -1.711 50.470 52.037 0.240 0.000 0.819 112 A CB -0.046 19.052 19.000 0.162 0.000 1.094 112 A HN 0.573 nan 8.150 nan 0.000 0.492 113 P HA 0.138 nan 4.420 nan 0.000 0.271 113 P C -0.357 177.012 177.300 0.115 0.000 1.220 113 P CA 0.224 63.416 63.100 0.153 0.000 0.768 113 P CB 0.387 32.045 31.700 -0.070 0.000 0.848 114 T N 3.087 117.725 114.554 0.140 0.000 2.752 114 T HA 0.236 4.586 4.350 0.000 0.000 0.295 114 T C 0.356 175.128 174.700 0.121 0.000 0.923 114 T CA -0.017 62.149 62.100 0.109 0.000 1.112 114 T CB -0.019 68.910 68.868 0.102 0.000 0.884 114 T HN 0.098 nan 8.240 nan 0.000 0.525 115 V N 4.104 124.073 119.914 0.091 0.000 2.581 115 V HA 0.766 4.886 4.120 0.000 0.000 0.303 115 V C 0.002 176.162 176.094 0.111 0.000 1.041 115 V CA -0.780 61.575 62.300 0.093 0.000 0.907 115 V CB 1.970 33.803 31.823 0.017 0.000 0.994 115 V HN 1.043 nan 8.190 nan 0.000 0.442 116 S N 4.138 119.946 115.700 0.180 0.000 2.541 116 S HA 0.779 5.249 4.470 0.000 0.000 0.271 116 S C -1.040 173.645 174.600 0.142 0.000 1.133 116 S CA -0.662 57.622 58.200 0.141 0.000 0.876 116 S CB 2.008 65.346 63.200 0.230 0.000 1.105 116 S HN 0.753 nan 8.310 nan 0.000 0.470 117 I N 1.497 122.038 120.570 -0.049 0.000 2.474 117 I HA 0.723 4.893 4.170 0.000 0.000 0.294 117 I C -1.971 174.062 176.117 -0.141 0.000 1.005 117 I CA -1.289 60.063 61.300 0.087 0.000 1.113 117 I CB 1.174 39.280 38.000 0.177 0.000 1.289 117 I HN 0.754 nan 8.210 nan 0.000 0.436 118 F N 7.520 127.513 119.950 0.072 0.000 2.500 118 F HA 0.481 5.008 4.527 0.001 0.000 0.349 118 F C -2.228 173.487 175.800 -0.142 0.000 1.127 118 F CA -2.080 55.877 58.000 -0.072 0.000 0.998 118 F CB 1.312 40.238 39.000 -0.122 0.000 1.237 118 F HN 0.277 nan 8.300 nan 0.000 0.439 119 P HA 0.020 nan 4.420 nan 0.000 0.266 119 P C -2.358 174.794 177.300 -0.246 0.000 1.193 119 P CA -0.744 62.017 63.100 -0.566 0.000 0.770 119 P CB -0.177 30.959 31.700 -0.940 0.000 0.836 120 P HA -0.057 nan 4.420 nan 0.000 0.266 120 P C -0.187 176.985 177.300 -0.213 0.000 1.186 120 P CA 0.423 63.335 63.100 -0.313 0.000 0.767 120 P CB 0.176 31.522 31.700 -0.590 0.000 0.820 121 S N 0.786 116.398 115.700 -0.147 0.000 2.562 121 S HA 0.168 4.638 4.470 0.000 0.000 0.275 121 S C 1.502 176.050 174.600 -0.087 0.000 1.281 121 S CA -0.438 57.706 58.200 -0.094 0.000 1.045 121 S CB 0.828 63.991 63.200 -0.062 0.000 0.962 121 S HN 0.371 nan 8.310 nan 0.000 0.503 122 S N 2.096 117.762 115.700 -0.056 0.000 2.407 122 S HA -0.279 4.191 4.470 0.000 0.000 0.244 122 S C 1.690 176.266 174.600 -0.040 0.000 1.077 122 S CA 2.395 60.573 58.200 -0.037 0.000 1.159 122 S CB -0.834 62.353 63.200 -0.020 0.000 1.045 122 S HN 0.924 nan 8.310 nan 0.000 0.438 123 E N 0.320 120.497 120.200 -0.038 0.000 2.273 123 E HA -0.216 4.134 4.350 0.000 0.000 0.198 123 E C 2.124 178.697 176.600 -0.045 0.000 1.002 123 E CA 1.257 57.635 56.400 -0.035 0.000 0.828 123 E CB -0.075 29.606 29.700 -0.032 0.000 0.747 123 E HN 0.629 nan 8.360 nan 0.000 0.491 124 Q N -0.008 119.753 119.800 -0.064 0.000 2.226 124 Q HA -0.002 4.338 4.340 0.000 0.000 0.199 124 Q C 2.070 178.025 176.000 -0.076 0.000 0.945 124 Q CA 0.206 55.963 55.803 -0.076 0.000 0.861 124 Q CB 0.142 28.816 28.738 -0.105 0.000 0.953 124 Q HN 0.275 nan 8.270 nan 0.000 0.490 125 L N 1.205 122.378 121.223 -0.083 0.000 2.042 125 L HA -0.193 4.147 4.340 0.000 0.000 0.210 125 L C 2.784 179.635 176.870 -0.031 0.000 1.076 125 L CA 1.822 56.624 54.840 -0.062 0.000 0.749 125 L CB -1.073 40.958 42.059 -0.046 0.000 0.893 125 L HN 0.453 nan 8.230 nan 0.000 0.432 126 T N -3.245 111.293 114.554 -0.027 0.000 2.897 126 T HA -0.188 4.162 4.350 0.000 0.000 0.271 126 T C 1.821 176.510 174.700 -0.018 0.000 1.084 126 T CA 1.550 63.640 62.100 -0.017 0.000 1.123 126 T CB -0.335 68.524 68.868 -0.015 0.000 0.865 126 T HN 0.457 nan 8.240 nan 0.000 0.496 127 S N -0.659 115.025 115.700 -0.027 0.000 2.524 127 S HA 0.521 4.991 4.470 0.000 0.000 0.215 127 S C 1.830 176.415 174.600 -0.025 0.000 0.986 127 S CA 0.604 58.789 58.200 -0.025 0.000 0.911 127 S CB -0.167 63.015 63.200 -0.031 0.000 0.805 127 S HN 1.240 nan 8.310 nan 0.000 0.501 128 G N 0.184 108.968 108.800 -0.027 0.000 2.284 128 G HA2 -0.059 3.901 3.960 0.000 0.000 0.216 128 G HA3 -0.059 3.901 3.960 0.000 0.000 0.216 128 G C 0.457 175.337 174.900 -0.032 0.000 1.009 128 G CA -0.193 44.894 45.100 -0.022 0.000 0.625 128 G HN 1.092 nan 8.290 nan 0.000 0.501 129 G N -0.000 108.769 108.800 -0.051 0.000 2.477 129 G HA2 0.802 4.762 3.960 0.000 0.000 0.304 129 G HA3 0.802 4.762 3.960 0.000 0.000 0.304 129 G C -0.219 174.610 174.900 -0.118 0.000 1.175 129 G CA 0.374 45.432 45.100 -0.071 0.000 0.907 129 G HN 1.637 nan 8.290 nan 0.000 0.509 130 A N 0.209 122.935 122.820 -0.157 0.000 2.408 130 A HA 0.729 5.049 4.320 0.000 0.000 0.295 130 A C -0.427 176.992 177.584 -0.276 0.000 1.040 130 A CA -0.490 51.374 52.037 -0.288 0.000 0.707 130 A CB 1.690 20.408 19.000 -0.470 0.000 1.235 130 A HN 0.746 nan 8.150 nan 0.000 0.418 131 S N 0.989 116.522 115.700 -0.279 0.000 2.552 131 S HA 0.545 5.015 4.470 0.000 0.000 0.314 131 S C -0.372 174.088 174.600 -0.233 0.000 1.099 131 S CA -0.459 57.599 58.200 -0.237 0.000 1.070 131 S CB 1.417 64.513 63.200 -0.174 0.000 0.998 131 S HN 0.708 nan 8.310 nan 0.000 0.474 132 V N 3.826 123.597 119.914 -0.238 0.000 2.432 132 V HA 0.458 4.579 4.120 0.000 0.000 0.275 132 V C -0.075 176.007 176.094 -0.021 0.000 1.043 132 V CA -0.628 61.623 62.300 -0.083 0.000 0.925 132 V CB 1.238 33.017 31.823 -0.072 0.000 0.985 132 V HN 0.616 nan 8.190 nan 0.000 0.466 133 V N 4.218 124.190 119.914 0.097 0.000 2.459 133 V HA 0.384 4.504 4.120 0.000 0.000 0.295 133 V C -0.166 176.015 176.094 0.146 0.000 1.029 133 V CA -0.418 61.884 62.300 0.003 0.000 0.874 133 V CB 1.718 33.353 31.823 -0.313 0.000 0.985 133 V HN 1.042 nan 8.190 nan 0.000 0.438 134 c N 6.836 125.536 118.600 0.166 0.000 2.322 134 c HA 0.706 5.276 4.570 0.000 0.000 0.324 134 c C -0.579 173.514 174.090 0.004 0.000 1.249 134 c CA -0.731 55.657 56.329 0.098 0.000 1.453 134 c CB -0.431 42.086 42.510 0.012 0.000 2.145 134 c HN 0.658 nan 8.230 nan 0.000 0.466 135 F N 5.799 125.865 119.950 0.193 0.000 2.394 135 F HA 0.654 5.181 4.527 0.000 0.000 0.340 135 F C 0.065 175.917 175.800 0.087 0.000 1.105 135 F CA -0.868 57.204 58.000 0.120 0.000 1.124 135 F CB 1.272 40.358 39.000 0.142 0.000 1.145 135 F HN 0.303 nan 8.300 nan 0.000 0.505 136 L N 4.705 126.100 121.223 0.286 0.000 2.462 136 L HA 0.382 4.722 4.340 0.000 0.000 0.255 136 L C -0.717 176.348 176.870 0.324 0.000 1.076 136 L CA -0.491 54.459 54.840 0.183 0.000 0.920 136 L CB 0.386 42.437 42.059 -0.014 0.000 1.214 136 L HN 0.395 nan 8.230 nan 0.000 0.472 137 N N 1.791 120.653 118.700 0.270 0.000 2.456 137 N HA 0.396 5.136 4.740 0.000 0.000 0.296 137 N C -0.185 175.467 175.510 0.235 0.000 1.102 137 N CA -0.765 52.420 53.050 0.226 0.000 0.924 137 N CB 1.101 39.644 38.487 0.092 0.000 1.186 137 N HN 0.421 nan 8.380 nan 0.000 0.492 138 N N -0.518 118.246 118.700 0.106 0.000 2.726 138 N HA -0.197 4.543 4.740 0.000 0.000 0.253 138 N C -1.385 174.214 175.510 0.149 0.000 1.059 138 N CA 0.419 53.496 53.050 0.046 0.000 0.701 138 N CB -1.536 36.985 38.487 0.057 0.000 0.899 138 N HN 0.504 nan 8.380 nan 0.000 0.548 139 F N -1.603 118.432 119.950 0.142 0.000 2.611 139 F HA 0.857 5.384 4.527 0.000 0.000 0.324 139 F C -0.519 175.489 175.800 0.347 0.000 1.061 139 F CA -1.489 56.601 58.000 0.149 0.000 0.954 139 F CB 1.318 40.272 39.000 -0.076 0.000 1.301 139 F HN 0.017 nan 8.300 nan 0.000 0.482 140 Y N 2.147 122.741 120.300 0.490 0.000 2.480 140 Y HA 0.582 5.132 4.550 0.000 0.000 0.329 140 Y C -3.108 173.137 175.900 0.575 0.000 1.127 140 Y CA -2.130 56.260 58.100 0.483 0.000 1.037 140 Y CB 2.606 41.234 38.460 0.279 0.000 1.320 140 Y HN 0.548 nan 8.280 nan 0.000 0.446 141 P HA 0.254 nan 4.420 nan 0.000 0.284 141 P C -0.427 176.853 177.300 -0.033 0.000 1.292 141 P CA -0.333 62.274 63.100 -0.821 0.000 0.800 141 P CB 1.548 32.738 31.700 -0.851 0.000 1.188 142 K N -0.215 119.879 120.400 -0.509 0.000 2.034 142 K HA -0.178 4.142 4.320 0.000 0.000 0.214 142 K C -0.186 176.425 176.600 0.018 0.000 1.051 142 K CA 1.616 57.584 56.287 -0.533 0.000 0.931 142 K CB -1.541 30.326 32.500 -1.055 0.000 0.715 142 K HN 0.362 nan 8.250 nan 0.000 0.446 143 D N 1.425 121.792 120.400 -0.056 0.000 2.451 143 D HA 0.206 4.846 4.640 0.000 0.000 0.254 143 D C -0.472 175.927 176.300 0.165 0.000 1.204 143 D CA 0.567 54.576 54.000 0.015 0.000 0.896 143 D CB 0.463 41.239 40.800 -0.040 0.000 1.136 143 D HN 0.286 nan 8.370 nan 0.000 0.499 144 I N 1.776 122.433 120.570 0.145 0.000 2.722 144 I HA 0.211 4.382 4.170 0.000 0.000 0.292 144 I C -1.640 174.519 176.117 0.070 0.000 1.267 144 I CA -0.745 60.600 61.300 0.075 0.000 1.036 144 I CB 1.706 39.524 38.000 -0.304 0.000 1.281 144 I HN 0.346 nan 8.210 nan 0.000 0.423 145 N N 6.359 125.074 118.700 0.025 0.000 2.372 145 N HA 0.539 5.279 4.740 0.000 0.000 0.291 145 N C -2.043 173.450 175.510 -0.028 0.000 1.024 145 N CA -0.348 52.721 53.050 0.031 0.000 0.873 145 N CB 2.519 41.022 38.487 0.027 0.000 1.206 145 N HN 0.400 nan 8.380 nan 0.000 0.486 146 V N 3.308 123.210 119.914 -0.019 0.000 2.604 146 V HA 0.529 4.649 4.120 0.000 0.000 0.305 146 V C -1.059 175.000 176.094 -0.059 0.000 1.043 146 V CA -0.568 61.678 62.300 -0.091 0.000 0.888 146 V CB 1.673 33.416 31.823 -0.135 0.000 0.995 146 V HN 0.693 nan 8.190 nan 0.000 0.429 147 K N 5.166 125.476 120.400 -0.150 0.000 2.468 147 K HA 0.450 4.770 4.320 0.000 0.000 0.252 147 K C -2.071 174.415 176.600 -0.190 0.000 0.932 147 K CA -0.597 55.646 56.287 -0.073 0.000 0.794 147 K CB 1.817 34.285 32.500 -0.054 0.000 1.241 147 K HN 0.720 nan 8.250 nan 0.000 0.428 148 W N 3.219 124.510 121.300 -0.016 0.000 2.478 148 W HA 0.410 5.070 4.660 -0.000 0.000 0.318 148 W C -0.273 176.223 176.519 -0.038 0.000 1.062 148 W CA -0.538 56.798 57.345 -0.015 0.000 1.210 148 W CB 1.527 30.993 29.460 0.010 0.000 1.325 148 W HN 0.219 nan 8.180 nan 0.000 0.496 149 K N 4.314 124.816 120.400 0.169 0.000 2.323 149 K HA 0.550 4.870 4.320 0.000 0.000 0.259 149 K C -0.823 175.761 176.600 -0.027 0.000 0.947 149 K CA -0.696 55.612 56.287 0.034 0.000 0.819 149 K CB 1.864 34.336 32.500 -0.048 0.000 1.109 149 K HN 0.352 nan 8.250 nan 0.000 0.429 150 I N 2.962 123.443 120.570 -0.149 0.000 2.339 150 I HA 0.069 4.239 4.170 0.000 0.000 0.290 150 I C -0.217 175.626 176.117 -0.455 0.000 0.994 150 I CA -0.388 60.656 61.300 -0.427 0.000 1.191 150 I CB 1.452 39.181 38.000 -0.452 0.000 1.343 150 I HN 0.692 nan 8.210 nan 0.000 0.458 151 D N 5.636 125.754 120.400 -0.470 0.000 2.739 151 D HA -0.226 4.414 4.640 0.000 0.000 0.230 151 D C 1.144 177.315 176.300 -0.214 0.000 1.167 151 D CA 1.680 55.491 54.000 -0.315 0.000 0.640 151 D CB -0.660 39.960 40.800 -0.300 0.000 1.045 151 D HN 1.139 nan 8.370 nan 0.000 0.421 152 G N -1.794 106.897 108.800 -0.183 0.000 2.213 152 G HA2 -0.279 3.681 3.960 0.000 0.000 0.236 152 G HA3 -0.279 3.681 3.960 0.000 0.000 0.236 152 G C 0.316 175.155 174.900 -0.101 0.000 0.991 152 G CA 0.335 45.362 45.100 -0.120 0.000 0.629 152 G HN 0.601 nan 8.290 nan 0.000 0.517 153 S N 0.778 116.403 115.700 -0.125 0.000 2.480 153 S HA 0.547 5.018 4.470 0.000 0.000 0.286 153 S C 0.064 174.626 174.600 -0.063 0.000 1.180 153 S CA -0.517 57.629 58.200 -0.091 0.000 1.075 153 S CB 2.314 65.451 63.200 -0.104 0.000 0.996 153 S HN 0.496 nan 8.310 nan 0.000 0.487 154 E N 1.209 121.392 120.200 -0.028 0.000 2.437 154 E HA 0.101 4.451 4.350 0.000 0.000 0.263 154 E C 0.006 176.619 176.600 0.021 0.000 1.030 154 E CA 0.108 56.513 56.400 0.009 0.000 0.934 154 E CB 0.449 30.156 29.700 0.011 0.000 0.943 154 E HN 0.437 nan 8.360 nan 0.000 0.444 155 R N 2.269 122.810 120.500 0.067 0.000 2.621 155 R HA 0.170 4.511 4.340 0.000 0.000 0.284 155 R C -0.427 175.924 176.300 0.085 0.000 0.998 155 R CA -0.130 56.007 56.100 0.062 0.000 0.895 155 R CB 1.180 31.517 30.300 0.061 0.000 1.195 155 R HN 0.616 nan 8.270 nan 0.000 0.450 156 Q N 1.219 121.050 119.800 0.052 0.000 2.384 156 Q HA 0.284 4.625 4.340 0.000 0.000 0.264 156 Q C -0.431 175.589 176.000 0.034 0.000 0.825 156 Q CA -0.058 55.778 55.803 0.056 0.000 0.984 156 Q CB 0.793 29.561 28.738 0.050 0.000 1.183 156 Q HN 0.651 nan 8.270 nan 0.000 0.537 157 N N -0.576 118.134 118.700 0.016 0.000 2.483 157 N HA 0.343 5.083 4.740 0.000 0.000 0.269 157 N C 0.571 176.064 175.510 -0.027 0.000 1.209 157 N CA 0.647 53.699 53.050 0.003 0.000 0.969 157 N CB 0.873 39.363 38.487 0.006 0.000 1.173 157 N HN 0.235 nan 8.380 nan 0.000 0.475 158 G N -0.942 107.836 108.800 -0.036 0.000 2.225 158 G HA2 -0.272 3.689 3.960 0.000 0.000 0.254 158 G HA3 -0.272 3.689 3.960 0.000 0.000 0.254 158 G C -0.128 174.701 174.900 -0.117 0.000 0.988 158 G CA 0.005 45.059 45.100 -0.076 0.000 0.625 158 G HN 0.436 nan 8.290 nan 0.000 0.527 159 V N 2.070 121.929 119.914 -0.091 0.000 2.385 159 V HA 0.617 4.737 4.120 0.000 0.000 0.269 159 V C 0.603 176.689 176.094 -0.012 0.000 1.043 159 V CA -0.249 62.001 62.300 -0.084 0.000 0.906 159 V CB 1.346 33.174 31.823 0.008 0.000 0.995 159 V HN 0.321 nan 8.190 nan 0.000 0.467 160 L N 5.587 126.796 121.223 -0.024 0.000 2.322 160 L HA 0.538 4.878 4.340 0.000 0.000 0.281 160 L C 0.052 176.909 176.870 -0.021 0.000 1.014 160 L CA -0.127 54.713 54.840 0.001 0.000 0.815 160 L CB 1.525 43.581 42.059 -0.005 0.000 1.247 160 L HN 0.641 nan 8.230 nan 0.000 0.421 161 N N 0.984 119.650 118.700 -0.057 0.000 2.335 161 N HA 0.625 5.365 4.740 0.000 0.000 0.304 161 N C -1.227 174.092 175.510 -0.318 0.000 1.135 161 N CA -0.568 52.308 53.050 -0.289 0.000 0.817 161 N CB 2.083 40.263 38.487 -0.513 0.000 1.294 161 N HN 0.371 nan 8.380 nan 0.000 0.497 162 S N 0.958 116.369 115.700 -0.482 0.000 2.649 162 S HA 0.375 4.845 4.470 0.000 0.000 0.274 162 S C -1.902 172.635 174.600 -0.104 0.000 1.176 162 S CA -0.664 57.467 58.200 -0.115 0.000 0.988 162 S CB 0.556 63.773 63.200 0.028 0.000 1.071 162 S HN 0.474 nan 8.310 nan 0.000 0.478 163 W N 3.773 125.153 121.300 0.133 0.000 2.520 163 W HA 0.330 4.991 4.660 0.000 0.000 0.323 163 W C 0.725 177.326 176.519 0.137 0.000 1.062 163 W CA -0.938 56.504 57.345 0.162 0.000 1.215 163 W CB 1.562 31.122 29.460 0.168 0.000 1.340 163 W HN 0.724 nan 8.180 nan 0.000 0.516 164 T N -1.006 113.745 114.554 0.329 0.000 2.813 164 T HA 0.081 4.432 4.350 0.000 0.000 0.297 164 T C 0.232 175.083 174.700 0.250 0.000 1.036 164 T CA -0.528 61.701 62.100 0.214 0.000 1.044 164 T CB 1.395 70.332 68.868 0.115 0.000 0.993 164 T HN 0.250 nan 8.240 nan 0.000 0.535 165 D N 0.596 121.090 120.400 0.157 0.000 2.371 165 D HA 0.052 4.692 4.640 0.000 0.000 0.242 165 D C 0.408 176.716 176.300 0.014 0.000 1.218 165 D CA -0.252 53.830 54.000 0.136 0.000 0.945 165 D CB 0.552 41.396 40.800 0.074 0.000 1.137 165 D HN 0.613 nan 8.370 nan 0.000 0.464 166 Q N 0.988 120.729 119.800 -0.099 0.000 2.300 166 Q HA -0.043 4.297 4.340 0.000 0.000 0.280 166 Q C -0.805 175.043 176.000 -0.254 0.000 1.033 166 Q CA -0.043 55.482 55.803 -0.463 0.000 0.903 166 Q CB 0.577 29.031 28.738 -0.475 0.000 1.195 166 Q HN 0.268 nan 8.270 nan 0.000 0.386 167 D N 1.606 121.841 120.400 -0.275 0.000 2.338 167 D HA 0.029 4.669 4.640 0.000 0.000 0.255 167 D C 0.456 176.678 176.300 -0.130 0.000 1.237 167 D CA 0.213 54.118 54.000 -0.158 0.000 0.883 167 D CB 0.814 41.529 40.800 -0.143 0.000 1.087 167 D HN 0.474 nan 8.370 nan 0.000 0.485 168 S N 3.929 119.579 115.700 -0.085 0.000 2.423 168 S HA -0.215 4.255 4.470 0.000 0.000 0.238 168 S C 1.667 176.233 174.600 -0.057 0.000 1.028 168 S CA 0.883 59.048 58.200 -0.059 0.000 1.000 168 S CB -0.095 63.084 63.200 -0.034 0.000 0.797 168 S HN 0.603 nan 8.310 nan 0.000 0.487 169 K N 1.496 121.859 120.400 -0.062 0.000 2.287 169 K HA -0.027 4.293 4.320 0.000 0.000 0.199 169 K C 0.887 177.451 176.600 -0.060 0.000 1.061 169 K CA 1.565 57.821 56.287 -0.051 0.000 0.976 169 K CB 0.074 32.550 32.500 -0.041 0.000 0.898 169 K HN 0.426 nan 8.250 nan 0.000 0.492 170 D N -1.136 119.218 120.400 -0.078 0.000 2.500 170 D HA 0.104 4.744 4.640 0.000 0.000 0.217 170 D C -0.057 176.174 176.300 -0.116 0.000 1.159 170 D CA 0.198 54.150 54.000 -0.080 0.000 0.828 170 D CB 0.470 41.233 40.800 -0.062 0.000 1.039 170 D HN 0.039 nan 8.370 nan 0.000 0.512 171 S N -0.785 114.824 115.700 -0.151 0.000 3.228 171 S HA -0.172 4.298 4.470 0.000 0.000 0.282 171 S C 0.574 175.026 174.600 -0.247 0.000 1.286 171 S CA 1.119 59.191 58.200 -0.213 0.000 1.066 171 S CB -2.327 60.743 63.200 -0.217 0.000 1.277 171 S HN 0.881 nan 8.310 nan 0.000 0.661 172 T N -0.969 113.466 114.554 -0.197 0.000 2.862 172 T HA 0.723 5.073 4.350 0.000 0.000 0.276 172 T C -0.124 174.349 174.700 -0.379 0.000 0.974 172 T CA -0.458 61.549 62.100 -0.154 0.000 0.966 172 T CB 0.869 69.692 68.868 -0.075 0.000 1.072 172 T HN 0.183 nan 8.240 nan 0.000 0.538 173 Y N -0.790 119.276 120.300 -0.390 0.000 2.602 173 Y HA 0.697 5.247 4.550 0.000 0.000 0.330 173 Y C 0.643 176.056 175.900 -0.812 0.000 1.114 173 Y CA -0.926 56.858 58.100 -0.528 0.000 1.182 173 Y CB 2.351 40.483 38.460 -0.547 0.000 1.305 173 Y HN 0.779 nan 8.280 nan 0.000 0.502 174 S N 1.361 116.960 115.700 -0.169 0.000 2.588 174 S HA 0.679 5.149 4.470 0.000 0.000 0.275 174 S C -1.483 173.314 174.600 0.328 0.000 1.130 174 S CA -0.863 57.394 58.200 0.096 0.000 0.855 174 S CB 1.883 65.115 63.200 0.052 0.000 1.116 174 S HN 0.592 nan 8.310 nan 0.000 0.472 175 M N 2.621 122.436 119.600 0.358 0.000 2.378 175 M HA 0.442 4.922 4.480 0.000 0.000 0.289 175 M C -1.252 175.100 176.300 0.086 0.000 1.136 175 M CA -0.425 54.935 55.300 0.101 0.000 0.917 175 M CB 2.057 34.635 32.600 -0.038 0.000 1.669 175 M HN 0.744 nan 8.290 nan 0.000 0.461 176 S N 2.606 118.308 115.700 0.004 0.000 2.475 176 S HA 0.696 5.167 4.470 0.000 0.000 0.298 176 S C -0.913 173.650 174.600 -0.061 0.000 1.119 176 S CA -0.445 57.801 58.200 0.077 0.000 1.085 176 S CB 1.880 65.167 63.200 0.145 0.000 1.028 176 S HN 0.673 nan 8.310 nan 0.000 0.489 177 S N 1.926 117.642 115.700 0.028 0.000 2.500 177 S HA 0.751 5.221 4.470 0.000 0.000 0.301 177 S C -1.194 173.541 174.600 0.224 0.000 1.092 177 S CA -0.484 57.793 58.200 0.129 0.000 1.030 177 S CB 1.325 64.671 63.200 0.244 0.000 1.031 177 S HN 0.863 nan 8.310 nan 0.000 0.483 178 T N 4.627 119.241 114.554 0.099 0.000 3.008 178 T HA 0.299 4.649 4.350 0.000 0.000 0.328 178 T C -1.017 173.505 174.700 -0.297 0.000 1.020 178 T CA -0.404 61.655 62.100 -0.068 0.000 1.043 178 T CB 0.826 69.648 68.868 -0.077 0.000 1.010 178 T HN 0.491 nan 8.240 nan 0.000 0.466 179 L N 4.110 124.933 121.223 -0.667 0.000 2.295 179 L HA 0.483 4.823 4.340 0.000 0.000 0.288 179 L C -0.148 176.463 176.870 -0.433 0.000 1.079 179 L CA 0.399 54.760 54.840 -0.799 0.000 0.830 179 L CB 0.229 41.372 42.059 -1.528 0.000 1.200 179 L HN 0.530 nan 8.230 nan 0.000 0.438 180 T N 6.563 120.954 114.554 -0.272 0.000 2.749 180 T HA 0.542 4.892 4.350 0.000 0.000 0.287 180 T C 0.118 174.747 174.700 -0.118 0.000 0.970 180 T CA -0.312 61.682 62.100 -0.178 0.000 0.980 180 T CB 0.621 69.411 68.868 -0.129 0.000 0.924 180 T HN 0.421 nan 8.240 nan 0.000 0.456 181 L N 2.025 123.194 121.223 -0.091 0.000 2.216 181 L HA 0.666 5.006 4.340 0.000 0.000 0.260 181 L C 0.684 177.545 176.870 -0.015 0.000 1.036 181 L CA -1.273 53.558 54.840 -0.016 0.000 0.914 181 L CB 1.661 43.765 42.059 0.075 0.000 1.501 181 L HN 0.578 nan 8.230 nan 0.000 0.485 182 T N -3.178 111.392 114.554 0.027 0.000 2.928 182 T HA 0.192 4.542 4.350 0.000 0.000 0.284 182 T C 0.652 175.389 174.700 0.062 0.000 1.008 182 T CA -0.789 61.325 62.100 0.023 0.000 1.057 182 T CB 2.106 70.988 68.868 0.022 0.000 1.018 182 T HN 0.607 nan 8.240 nan 0.000 0.493 183 K N 0.448 120.873 120.400 0.042 0.000 2.160 183 K HA -0.219 4.101 4.320 0.000 0.000 0.206 183 K C 1.035 177.708 176.600 0.122 0.000 1.047 183 K CA 1.716 58.052 56.287 0.082 0.000 0.930 183 K CB -0.126 32.398 32.500 0.039 0.000 0.720 183 K HN 0.571 nan 8.250 nan 0.000 0.450 184 D N 0.302 120.745 120.400 0.072 0.000 2.162 184 D HA -0.107 4.533 4.640 0.000 0.000 0.203 184 D C 1.664 177.985 176.300 0.035 0.000 0.967 184 D CA 0.804 54.831 54.000 0.045 0.000 0.840 184 D CB 0.101 40.912 40.800 0.019 0.000 0.972 184 D HN 0.338 nan 8.370 nan 0.000 0.482 185 E N -0.861 119.376 120.200 0.061 0.000 2.208 185 E HA -0.176 4.174 4.350 0.000 0.000 0.193 185 E C 1.694 178.380 176.600 0.142 0.000 0.988 185 E CA 0.316 56.750 56.400 0.056 0.000 0.828 185 E CB 0.060 29.820 29.700 0.100 0.000 0.763 185 E HN 0.285 nan 8.360 nan 0.000 0.478 186 Y N 1.397 121.746 120.300 0.083 0.000 2.220 186 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 186 Y C 1.867 177.862 175.900 0.159 0.000 1.129 186 Y CA 1.788 59.978 58.100 0.150 0.000 1.161 186 Y CB 0.050 38.528 38.460 0.030 0.000 0.997 186 Y HN -0.002 nan 8.280 nan 0.000 0.522 187 E N -0.298 119.929 120.200 0.045 0.000 2.204 187 E HA -0.137 4.213 4.350 0.000 0.000 0.194 187 E C 2.039 178.578 176.600 -0.102 0.000 0.989 187 E CA 0.748 57.125 56.400 -0.038 0.000 0.824 187 E CB -0.009 29.708 29.700 0.027 0.000 0.756 187 E HN 0.407 nan 8.360 nan 0.000 0.477 188 R N -0.354 120.047 120.500 -0.166 0.000 2.280 188 R HA 0.017 4.357 4.340 0.000 0.000 0.207 188 R C 0.352 176.363 176.300 -0.481 0.000 1.043 188 R CA 0.507 56.413 56.100 -0.325 0.000 1.006 188 R CB 0.113 30.168 30.300 -0.409 0.000 0.885 188 R HN 0.162 nan 8.270 nan 0.000 0.467 189 H N -2.152 116.884 119.070 -0.056 0.000 2.812 189 H HA 0.221 4.777 4.556 -0.000 0.000 0.355 189 H C 0.096 175.338 175.328 -0.144 0.000 1.207 189 H CA -0.809 55.156 56.048 -0.137 0.000 1.217 189 H CB 1.683 31.297 29.762 -0.246 0.000 1.874 189 H HN -0.169 nan 8.280 nan 0.000 0.581 190 N N -0.821 117.831 118.700 -0.080 0.000 2.559 190 N HA -0.042 4.698 4.740 0.000 0.000 0.247 190 N C -0.412 175.034 175.510 -0.108 0.000 1.063 190 N CA 0.250 53.270 53.050 -0.049 0.000 0.876 190 N CB 0.864 39.325 38.487 -0.042 0.000 1.608 190 N HN 0.320 nan 8.380 nan 0.000 0.467 191 S N -0.218 115.279 115.700 -0.338 0.000 2.449 191 S HA 0.506 4.976 4.470 0.000 0.000 0.310 191 S C -1.770 172.459 174.600 -0.618 0.000 1.096 191 S CA -0.475 57.526 58.200 -0.332 0.000 1.095 191 S CB 0.022 63.087 63.200 -0.226 0.000 1.007 191 S HN 0.206 nan 8.310 nan 0.000 0.474 192 Y N 2.244 122.276 120.300 -0.446 0.000 2.350 192 Y HA 0.503 5.053 4.550 0.000 0.000 0.338 192 Y C 0.408 176.133 175.900 -0.291 0.000 0.961 192 Y CA -0.685 57.205 58.100 -0.350 0.000 1.100 192 Y CB 2.439 40.628 38.460 -0.452 0.000 1.179 192 Y HN 0.493 nan 8.280 nan 0.000 0.454 193 T N 2.378 116.946 114.554 0.022 0.000 2.881 193 T HA 0.317 4.667 4.350 0.000 0.000 0.290 193 T C -1.365 173.167 174.700 -0.280 0.000 1.000 193 T CA -0.597 61.437 62.100 -0.110 0.000 0.978 193 T CB 1.017 69.814 68.868 -0.120 0.000 0.997 193 T HN 0.766 nan 8.240 nan 0.000 0.443 194 c N 4.541 122.833 118.600 -0.514 0.000 2.281 194 c HA 0.591 5.161 4.570 0.000 0.000 0.323 194 c C -0.297 173.501 174.090 -0.486 0.000 1.270 194 c CA -0.473 55.310 56.329 -0.911 0.000 1.559 194 c CB -0.726 41.122 42.510 -1.103 0.000 2.239 194 c HN 0.907 nan 8.230 nan 0.000 0.488 195 E N 4.565 124.513 120.200 -0.420 0.000 2.145 195 E HA 0.502 4.853 4.350 0.000 0.000 0.262 195 E C -0.484 175.991 176.600 -0.209 0.000 0.883 195 E CA -0.234 56.020 56.400 -0.243 0.000 0.748 195 E CB 1.801 31.398 29.700 -0.171 0.000 1.140 195 E HN 0.834 nan 8.360 nan 0.000 0.417 196 A N 3.181 125.897 122.820 -0.174 0.000 2.279 196 A HA 0.330 4.650 4.320 0.000 0.000 0.306 196 A C -0.030 177.502 177.584 -0.087 0.000 1.300 196 A CA -0.368 51.577 52.037 -0.154 0.000 0.925 196 A CB 0.310 19.201 19.000 -0.182 0.000 1.152 196 A HN 0.444 nan 8.150 nan 0.000 0.544 197 T N 3.749 118.266 114.554 -0.061 0.000 2.743 197 T HA 0.451 4.801 4.350 0.000 0.000 0.292 197 T C -0.324 174.403 174.700 0.046 0.000 0.972 197 T CA 0.058 62.151 62.100 -0.011 0.000 0.967 197 T CB -0.005 68.853 68.868 -0.017 0.000 0.926 197 T HN 0.777 nan 8.240 nan 0.000 0.459 198 H N 1.833 120.858 119.070 -0.076 0.000 2.941 198 H HA 0.305 4.861 4.556 0.000 0.000 0.344 198 H C 0.709 176.013 175.328 -0.039 0.000 1.235 198 H CA -0.964 55.039 56.048 -0.075 0.000 1.149 198 H CB 1.707 31.409 29.762 -0.100 0.000 1.885 198 H HN 0.545 nan 8.280 nan 0.000 0.558 199 K N -0.291 119.806 120.400 -0.504 0.000 2.574 199 K HA -0.049 4.271 4.320 0.000 0.000 0.193 199 K C 1.100 177.583 176.600 -0.196 0.000 1.035 199 K CA 1.677 57.774 56.287 -0.317 0.000 0.982 199 K CB 0.026 32.335 32.500 -0.319 0.000 0.795 199 K HN 0.493 nan 8.250 nan 0.000 0.491 200 T N -2.673 111.794 114.554 -0.145 0.000 2.809 200 T HA -0.005 4.345 4.350 0.000 0.000 0.260 200 T C 2.112 176.825 174.700 0.022 0.000 1.039 200 T CA 1.256 63.361 62.100 0.008 0.000 1.141 200 T CB -0.171 68.790 68.868 0.155 0.000 0.869 200 T HN 0.190 nan 8.240 nan 0.000 0.437 201 S N -0.862 114.852 115.700 0.024 0.000 2.539 201 S HA 0.269 4.739 4.470 0.000 0.000 0.226 201 S C 1.044 175.646 174.600 0.003 0.000 1.054 201 S CA 0.753 58.964 58.200 0.018 0.000 0.910 201 S CB 0.043 63.258 63.200 0.025 0.000 0.818 201 S HN 0.713 nan 8.310 nan 0.000 0.490 202 T N 0.297 114.848 114.554 -0.005 0.000 11.928 202 T HA -0.155 4.195 4.350 0.000 0.000 0.377 202 T C 0.281 174.974 174.700 -0.011 0.000 1.727 202 T CA 0.944 63.038 62.100 -0.010 0.000 2.856 202 T CB -1.588 67.275 68.868 -0.008 0.000 2.334 202 T HN 0.647 nan 8.240 nan 0.000 0.442 203 S N 3.514 119.208 115.700 -0.010 0.000 2.745 203 S HA 0.790 5.260 4.470 0.000 0.000 0.292 203 S C -3.079 171.512 174.600 -0.016 0.000 1.133 203 S CA -1.172 57.019 58.200 -0.015 0.000 0.998 203 S CB 1.779 64.970 63.200 -0.016 0.000 1.087 203 S HN 0.327 nan 8.310 nan 0.000 0.551 204 P HA 0.453 nan 4.420 nan 0.000 0.279 204 P C -0.767 176.511 177.300 -0.038 0.000 1.252 204 P CA -0.746 62.332 63.100 -0.037 0.000 0.811 204 P CB 0.303 31.968 31.700 -0.059 0.000 1.035 205 I N 0.700 121.244 120.570 -0.043 0.000 2.474 205 I HA 0.241 4.411 4.170 0.000 0.000 0.287 205 I C -0.205 175.863 176.117 -0.082 0.000 1.048 205 I CA -0.515 60.757 61.300 -0.048 0.000 1.383 205 I CB 0.933 38.914 38.000 -0.032 0.000 1.412 205 I HN -0.045 nan 8.210 nan 0.000 0.531 206 V N 6.638 126.507 119.914 -0.075 0.000 2.462 206 V HA 0.297 4.417 4.120 0.000 0.000 0.288 206 V C -0.131 175.913 176.094 -0.083 0.000 1.020 206 V CA -0.813 61.426 62.300 -0.101 0.000 0.857 206 V CB 1.579 33.351 31.823 -0.086 0.000 1.013 206 V HN 0.568 nan 8.190 nan 0.000 0.431 207 K N 2.101 122.440 120.400 -0.102 0.000 2.098 207 K HA 0.852 5.172 4.320 0.000 0.000 0.258 207 K C -0.317 176.248 176.600 -0.059 0.000 0.973 207 K CA -0.257 55.993 56.287 -0.061 0.000 0.898 207 K CB 1.952 34.427 32.500 -0.042 0.000 1.057 207 K HN 0.646 nan 8.250 nan 0.000 0.447 208 S N 0.618 116.321 115.700 0.005 0.000 2.565 208 S HA 0.715 5.185 4.470 0.000 0.000 0.269 208 S C -1.594 173.091 174.600 0.141 0.000 1.153 208 S CA -0.821 57.381 58.200 0.005 0.000 0.835 208 S CB 0.830 64.005 63.200 -0.042 0.000 1.122 208 S HN 0.477 nan 8.310 nan 0.000 0.462 209 F N -0.138 119.861 119.950 0.083 0.000 2.711 209 F HA 0.682 5.209 4.527 -0.000 0.000 0.313 209 F C -1.267 174.608 175.800 0.125 0.000 1.141 209 F CA -1.003 57.047 58.000 0.082 0.000 0.941 209 F CB 1.072 40.118 39.000 0.077 0.000 1.349 209 F HN 0.481 nan 8.300 nan 0.000 0.464 210 N N 1.921 120.825 118.700 0.341 0.000 2.443 210 N HA 0.815 5.555 4.740 0.000 0.000 0.269 210 N C -1.263 174.457 175.510 0.350 0.000 0.985 210 N CA -0.818 52.369 53.050 0.229 0.000 0.921 210 N CB 1.612 40.166 38.487 0.112 0.000 1.195 210 N HN 0.626 nan 8.380 nan 0.000 0.492 211 R N 0.000 120.716 120.500 0.360 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.230 56.100 0.217 0.000 0.921 211 R CB 0.000 30.397 30.300 0.162 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535