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 1b2w_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLVQSGGGV VQPGRSLKLS cLASGYIFTS SWINWVKQRP GRGLEWIGRI DATA SEQUENCE DPSDGEVHYN QDFKDRFTIS RDKSKNTLYL QMNSLRPEDT AVYYcARGFL DATA SEQUENCE PWFADWGQGT LVTVSSASTK GPSVFPLAPS SKSTSGGTAA LGcLVKDYFP DATA SEQUENCE EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS SLGTQTYIcN DATA SEQUENCE VNHKPSNTKV DKKVEPKSC 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.138 176.094 0.073 0.000 1.182 2 V CA 0.000 62.336 62.300 0.059 0.000 1.235 2 V CB 0.000 31.863 31.823 0.067 0.000 1.184 3 Q N 1.143 120.979 119.800 0.060 0.000 2.544 3 Q HA 0.840 5.180 4.340 -0.000 0.000 0.291 3 Q C -0.596 175.424 176.000 0.034 0.000 1.068 3 Q CA -0.422 55.418 55.803 0.061 0.000 0.785 3 Q CB 3.068 31.839 28.738 0.056 0.000 1.481 3 Q HN 0.468 nan 8.270 nan 0.000 0.430 4 L N -0.769 120.467 121.223 0.022 0.000 2.670 4 L HA 0.777 5.117 4.340 -0.000 0.000 0.251 4 L C -0.771 176.097 176.870 -0.004 0.000 1.548 4 L CA -1.153 53.677 54.840 -0.016 0.000 1.643 4 L CB 1.230 43.248 42.059 -0.068 0.000 2.174 4 L HN 0.301 nan 8.230 nan 0.000 0.585 5 V N 0.668 120.569 119.914 -0.022 0.000 2.501 5 V HA 0.298 4.418 4.120 -0.000 0.000 0.277 5 V C -0.824 175.271 176.094 0.001 0.000 1.004 5 V CA -0.674 61.625 62.300 -0.001 0.000 0.862 5 V CB 1.106 32.926 31.823 -0.005 0.000 1.035 5 V HN 0.603 nan 8.190 nan 0.000 0.448 6 Q N 1.851 121.670 119.800 0.031 0.000 2.214 6 Q HA 0.693 5.033 4.340 -0.000 0.000 0.251 6 Q C 0.484 176.529 176.000 0.075 0.000 0.936 6 Q CA -0.080 55.764 55.803 0.068 0.000 0.894 6 Q CB 2.036 30.838 28.738 0.107 0.000 1.252 6 Q HN 0.868 nan 8.270 nan 0.000 0.448 7 S N -1.679 114.075 115.700 0.090 0.000 2.822 7 S HA 0.207 4.677 4.470 -0.000 0.000 0.251 7 S C 0.419 175.060 174.600 0.068 0.000 0.946 7 S CA -0.196 58.046 58.200 0.069 0.000 1.377 7 S CB 0.234 63.464 63.200 0.049 0.000 1.230 7 S HN 0.659 nan 8.310 nan 0.000 0.671 8 G N 1.068 109.917 108.800 0.082 0.000 2.509 8 G HA2 0.624 4.584 3.960 -0.000 0.000 0.269 8 G HA3 0.624 4.584 3.960 -0.000 0.000 0.269 8 G C 0.698 175.618 174.900 0.033 0.000 1.416 8 G CA -0.099 45.032 45.100 0.050 0.000 1.052 8 G HN 1.325 nan 8.290 nan 0.000 0.542 9 G N -2.412 106.388 108.800 0.001 0.000 3.260 9 G HA2 0.408 4.368 3.960 -0.000 0.000 0.608 9 G HA3 0.408 4.368 3.960 -0.000 0.000 0.608 9 G C 0.502 175.419 174.900 0.029 0.000 1.636 9 G CA 0.436 45.537 45.100 0.001 0.000 1.181 9 G HN 2.039 nan 8.290 nan 0.000 0.585 10 G N -1.390 107.431 108.800 0.036 0.000 2.619 10 G HA2 0.599 4.558 3.960 -0.000 0.000 0.146 10 G HA3 0.599 4.558 3.960 -0.000 0.000 0.146 10 G C -0.720 174.224 174.900 0.072 0.000 1.192 10 G CA 0.248 45.378 45.100 0.049 0.000 1.063 10 G HN 1.607 nan 8.290 nan 0.000 0.538 11 V N 0.678 120.645 119.914 0.088 0.000 2.488 11 V HA 0.555 4.675 4.120 -0.000 0.000 0.277 11 V C -0.192 175.974 176.094 0.120 0.000 1.046 11 V CA -0.255 62.132 62.300 0.145 0.000 0.986 11 V CB 0.924 32.872 31.823 0.207 0.000 0.989 11 V HN 0.821 nan 8.190 nan 0.000 0.475 12 V N 5.756 125.740 119.914 0.118 0.000 2.668 12 V HA 0.379 4.498 4.120 -0.000 0.000 0.304 12 V C -0.121 176.014 176.094 0.068 0.000 1.071 12 V CA -0.574 61.772 62.300 0.076 0.000 0.894 12 V CB 1.851 33.701 31.823 0.045 0.000 1.008 12 V HN 0.933 nan 8.190 nan 0.000 0.425 13 Q N 7.599 127.428 119.800 0.047 0.000 2.315 13 Q HA 0.205 4.545 4.340 -0.000 0.000 0.289 13 Q C -2.245 173.770 176.000 0.024 0.000 1.044 13 Q CA -0.981 54.837 55.803 0.025 0.000 0.920 13 Q CB 1.326 30.072 28.738 0.013 0.000 1.214 13 Q HN 0.595 nan 8.270 nan 0.000 0.392 14 P HA -0.057 nan 4.420 nan 0.000 0.270 14 P C 0.530 177.842 177.300 0.020 0.000 1.227 14 P CA 1.015 64.130 63.100 0.025 0.000 0.788 14 P CB 0.406 32.117 31.700 0.017 0.000 0.926 15 G N 0.239 109.056 108.800 0.028 0.000 2.412 15 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.252 15 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.252 15 G C 0.564 175.475 174.900 0.019 0.000 1.038 15 G CA 0.513 45.626 45.100 0.021 0.000 0.628 15 G HN 0.806 nan 8.290 nan 0.000 0.531 16 R N 1.101 121.611 120.500 0.016 0.000 2.582 16 R HA 0.548 4.888 4.340 -0.000 0.000 0.271 16 R C 0.489 176.794 176.300 0.008 0.000 1.078 16 R CA 0.424 56.530 56.100 0.009 0.000 1.127 16 R CB 0.627 30.932 30.300 0.008 0.000 1.038 16 R HN 0.250 nan 8.270 nan 0.000 0.500 17 S N 2.249 117.946 115.700 -0.005 0.000 2.672 17 S HA 0.521 4.991 4.470 -0.000 0.000 0.276 17 S C -0.895 173.680 174.600 -0.042 0.000 1.207 17 S CA -0.787 57.401 58.200 -0.019 0.000 1.002 17 S CB 0.746 63.931 63.200 -0.024 0.000 0.998 17 S HN 0.430 nan 8.310 nan 0.000 0.542 18 L N 2.231 123.405 121.223 -0.081 0.000 2.403 18 L HA 0.711 5.050 4.340 -0.000 0.000 0.253 18 L C -1.566 175.205 176.870 -0.164 0.000 1.045 18 L CA -0.614 54.160 54.840 -0.109 0.000 0.845 18 L CB 2.104 44.092 42.059 -0.119 0.000 1.447 18 L HN 0.638 nan 8.230 nan 0.000 0.411 19 K N 2.738 123.045 120.400 -0.154 0.000 2.589 19 K HA 0.412 4.732 4.320 -0.000 0.000 0.253 19 K C -1.670 174.860 176.600 -0.116 0.000 0.974 19 K CA -0.570 55.617 56.287 -0.167 0.000 0.835 19 K CB 1.786 34.211 32.500 -0.126 0.000 1.272 19 K HN 0.360 nan 8.250 nan 0.000 0.444 20 L N 1.438 122.547 121.223 -0.189 0.000 2.352 20 L HA 0.580 4.919 4.340 -0.000 0.000 0.269 20 L C 0.610 177.530 176.870 0.082 0.000 1.034 20 L CA -0.679 54.107 54.840 -0.090 0.000 0.806 20 L CB 1.317 43.249 42.059 -0.210 0.000 1.244 20 L HN 0.528 nan 8.230 nan 0.000 0.447 21 S N -0.222 115.577 115.700 0.165 0.000 2.600 21 S HA 0.555 5.025 4.470 -0.000 0.000 0.300 21 S C -0.774 173.938 174.600 0.186 0.000 1.087 21 S CA -0.450 57.803 58.200 0.089 0.000 0.965 21 S CB 2.093 65.315 63.200 0.037 0.000 1.089 21 S HN 0.721 nan 8.310 nan 0.000 0.496 22 c N 3.646 122.263 118.600 0.028 0.000 3.452 22 c HA 0.463 5.033 4.570 -0.000 0.000 0.251 22 c C -0.714 173.316 174.090 -0.100 0.000 1.160 22 c CA -0.608 55.694 56.329 -0.044 0.000 1.328 22 c CB -1.595 40.798 42.510 -0.196 0.000 1.819 22 c HN 0.838 nan 8.230 nan 0.000 0.543 23 L N 4.573 125.747 121.223 -0.082 0.000 2.534 23 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 23 L C 0.359 177.188 176.870 -0.068 0.000 1.178 23 L CA 1.061 55.851 54.840 -0.083 0.000 0.907 23 L CB 0.600 42.621 42.059 -0.062 0.000 1.164 23 L HN 0.765 nan 8.230 nan 0.000 0.482 24 A N 3.678 126.463 122.820 -0.058 0.000 2.435 24 A HA 0.696 5.016 4.320 -0.000 0.000 0.304 24 A C -0.197 177.356 177.584 -0.051 0.000 1.064 24 A CA -0.151 51.859 52.037 -0.046 0.000 0.727 24 A CB 1.235 20.227 19.000 -0.014 0.000 1.284 24 A HN 0.852 nan 8.150 nan 0.000 0.415 25 S N 1.075 116.738 115.700 -0.061 0.000 2.568 25 S HA 0.338 4.807 4.470 -0.000 0.000 0.282 25 S C 1.437 176.038 174.600 0.002 0.000 1.338 25 S CA 0.155 58.346 58.200 -0.016 0.000 1.045 25 S CB 0.795 64.039 63.200 0.072 0.000 0.873 25 S HN 1.904 nan 8.310 nan 0.000 0.516 26 G N 1.985 110.817 108.800 0.053 0.000 2.596 26 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.223 26 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.223 26 G C 1.090 176.087 174.900 0.161 0.000 1.120 26 G CA 1.626 46.776 45.100 0.084 0.000 0.752 26 G HN 1.110 nan 8.290 nan 0.000 0.596 27 Y N -0.243 120.083 120.300 0.044 0.000 2.231 27 Y HA 0.220 4.770 4.550 -0.000 0.000 0.294 27 Y C 2.479 178.396 175.900 0.029 0.000 1.120 27 Y CA 0.299 58.418 58.100 0.031 0.000 1.141 27 Y CB -0.513 37.955 38.460 0.013 0.000 1.022 27 Y HN 0.056 nan 8.280 nan 0.000 0.523 28 I N 0.711 120.720 120.570 -0.935 0.000 2.194 28 I HA -0.292 3.877 4.170 -0.000 0.000 0.246 28 I C 2.388 178.331 176.117 -0.290 0.000 1.093 28 I CA 1.512 62.361 61.300 -0.752 0.000 1.355 28 I CB -1.451 36.151 38.000 -0.664 0.000 1.046 28 I HN 0.371 nan 8.210 nan 0.000 0.413 29 F N 1.981 121.759 119.950 -0.286 0.000 2.102 29 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 29 F C 1.935 177.620 175.800 -0.192 0.000 1.105 29 F CA 1.738 59.617 58.000 -0.202 0.000 1.239 29 F CB -0.260 38.657 39.000 -0.139 0.000 0.991 29 F HN 0.113 nan 8.300 nan 0.000 0.474 30 T N -2.048 112.474 114.554 -0.053 0.000 3.243 30 T HA 0.365 4.714 4.350 -0.000 0.000 0.245 30 T C 0.402 175.013 174.700 -0.148 0.000 1.263 30 T CA 0.204 62.223 62.100 -0.136 0.000 1.228 30 T CB -0.293 68.585 68.868 0.017 0.000 1.097 30 T HN 0.297 nan 8.240 nan 0.000 0.628 31 S N -1.035 114.514 115.700 -0.252 0.000 2.631 31 S HA 0.306 4.776 4.470 -0.000 0.000 0.248 31 S C 0.208 174.629 174.600 -0.298 0.000 0.949 31 S CA 0.132 58.214 58.200 -0.196 0.000 1.470 31 S CB -0.079 63.107 63.200 -0.024 0.000 1.248 31 S HN 0.898 nan 8.310 nan 0.000 0.662 32 S N -0.303 115.109 115.700 -0.480 0.000 2.615 32 S HA 0.690 5.159 4.470 -0.000 0.000 0.269 32 S C -1.584 172.679 174.600 -0.562 0.000 1.161 32 S CA -1.004 56.942 58.200 -0.423 0.000 0.817 32 S CB 0.258 63.459 63.200 0.003 0.000 1.131 32 S HN 0.410 nan 8.310 nan 0.000 0.467 33 W N 0.932 122.151 121.300 -0.134 0.000 2.365 33 W HA 0.499 5.158 4.660 -0.001 0.000 0.316 33 W C -0.720 175.672 176.519 -0.212 0.000 1.164 33 W CA -0.907 56.337 57.345 -0.168 0.000 1.204 33 W CB 1.048 30.414 29.460 -0.156 0.000 1.213 33 W HN 0.436 nan 8.180 nan 0.000 0.539 34 I N 3.821 124.333 120.570 -0.097 0.000 2.359 34 I HA 0.142 4.311 4.170 -0.000 0.000 0.284 34 I C 0.008 175.965 176.117 -0.266 0.000 1.018 34 I CA -0.935 60.225 61.300 -0.234 0.000 1.173 34 I CB 0.160 37.988 38.000 -0.287 0.000 1.326 34 I HN 0.287 nan 8.210 nan 0.000 0.462 35 N N 5.342 123.810 118.700 -0.387 0.000 2.455 35 N HA 0.231 4.971 4.740 -0.000 0.000 0.280 35 N C -1.106 174.119 175.510 -0.476 0.000 1.055 35 N CA -0.297 52.513 53.050 -0.399 0.000 0.961 35 N CB 1.585 39.715 38.487 -0.595 0.000 1.121 35 N HN 0.433 nan 8.380 nan 0.000 0.476 36 W N 1.834 122.915 121.300 -0.366 0.000 2.291 36 W HA 0.361 5.021 4.660 -0.000 0.000 0.312 36 W C -0.198 176.194 176.519 -0.212 0.000 1.061 36 W CA -0.502 56.700 57.345 -0.239 0.000 1.296 36 W CB 0.915 30.247 29.460 -0.214 0.000 1.223 36 W HN 0.051 nan 8.180 nan 0.000 0.421 37 V N 4.360 124.366 119.914 0.153 0.000 2.630 37 V HA 0.450 4.570 4.120 -0.000 0.000 0.305 37 V C -0.025 176.248 176.094 0.299 0.000 1.046 37 V CA -1.310 61.158 62.300 0.279 0.000 0.934 37 V CB 1.657 33.743 31.823 0.437 0.000 1.003 37 V HN 0.375 nan 8.190 nan 0.000 0.451 38 K N 2.973 123.497 120.400 0.207 0.000 2.267 38 K HA 0.650 4.970 4.320 -0.000 0.000 0.246 38 K C -1.122 175.507 176.600 0.048 0.000 0.954 38 K CA -0.669 55.600 56.287 -0.030 0.000 0.824 38 K CB 1.871 34.318 32.500 -0.087 0.000 1.167 38 K HN 0.737 nan 8.250 nan 0.000 0.431 39 Q N 3.337 123.068 119.800 -0.115 0.000 2.406 39 Q HA 0.176 4.516 4.340 -0.000 0.000 0.244 39 Q C -1.616 174.356 176.000 -0.048 0.000 0.884 39 Q CA -0.502 55.310 55.803 0.015 0.000 0.813 39 Q CB 1.514 30.338 28.738 0.142 0.000 1.368 39 Q HN 0.596 nan 8.270 nan 0.000 0.439 40 R N 4.352 124.861 120.500 0.014 0.000 2.267 40 R HA 0.280 4.620 4.340 -0.000 0.000 0.319 40 R C -2.074 174.255 176.300 0.048 0.000 1.067 40 R CA -1.513 54.603 56.100 0.027 0.000 0.936 40 R CB 0.666 31.009 30.300 0.071 0.000 1.006 40 R HN 0.376 nan 8.270 nan 0.000 0.452 41 P HA -0.079 nan 4.420 nan 0.000 0.253 41 P C 0.179 177.517 177.300 0.062 0.000 1.170 41 P CA 1.056 64.189 63.100 0.054 0.000 0.806 41 P CB 0.361 32.093 31.700 0.054 0.000 0.775 42 G N 2.081 110.918 108.800 0.061 0.000 2.192 42 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.193 42 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.193 42 G C 0.094 175.031 174.900 0.061 0.000 0.999 42 G CA -0.456 44.679 45.100 0.059 0.000 0.659 42 G HN 0.721 nan 8.290 nan 0.000 0.503 43 R N 0.143 120.684 120.500 0.068 0.000 2.867 43 R HA 0.635 4.975 4.340 -0.000 0.000 0.268 43 R C 1.213 177.565 176.300 0.088 0.000 1.014 43 R CA 0.131 56.277 56.100 0.076 0.000 0.946 43 R CB 0.949 31.301 30.300 0.085 0.000 1.208 43 R HN 0.320 nan 8.270 nan 0.000 0.477 44 G N 1.247 110.103 108.800 0.095 0.000 2.394 44 G HA2 0.142 4.102 3.960 -0.000 0.000 0.256 44 G HA3 0.142 4.102 3.960 -0.000 0.000 0.256 44 G C -0.443 174.548 174.900 0.152 0.000 1.504 44 G CA -0.291 44.875 45.100 0.109 0.000 1.051 44 G HN 0.373 nan 8.290 nan 0.000 0.550 45 L N -0.150 121.186 121.223 0.189 0.000 2.362 45 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 45 L C -0.505 176.554 176.870 0.315 0.000 0.998 45 L CA -0.347 54.654 54.840 0.269 0.000 0.820 45 L CB 2.211 44.467 42.059 0.328 0.000 1.270 45 L HN 0.484 nan 8.230 nan 0.000 0.415 46 E N 2.226 122.632 120.200 0.344 0.000 2.133 46 E HA 0.136 4.486 4.350 -0.000 0.000 0.274 46 E C -1.469 175.423 176.600 0.486 0.000 0.930 46 E CA -0.652 56.005 56.400 0.428 0.000 0.770 46 E CB 1.836 31.822 29.700 0.476 0.000 1.104 46 E HN 0.379 nan 8.360 nan 0.000 0.403 47 W N 5.315 126.837 121.300 0.370 0.000 2.345 47 W HA 0.224 4.884 4.660 -0.000 0.000 0.308 47 W C -0.047 176.695 176.519 0.372 0.000 1.273 47 W CA -0.125 57.431 57.345 0.352 0.000 1.243 47 W CB 0.381 30.058 29.460 0.361 0.000 1.260 47 W HN 0.630 nan 8.180 nan 0.000 0.509 48 I N 5.037 125.433 120.570 -0.290 0.000 2.867 48 I HA 0.339 4.509 4.170 -0.000 0.000 0.265 48 I C 1.392 177.183 176.117 -0.544 0.000 1.162 48 I CA 0.757 61.886 61.300 -0.286 0.000 1.471 48 I CB -0.373 37.419 38.000 -0.348 0.000 1.123 48 I HN 0.584 nan 8.210 nan 0.000 0.440 49 G N 1.106 109.120 108.800 -1.310 0.000 2.317 49 G HA2 0.440 4.400 3.960 -0.000 0.000 0.293 49 G HA3 0.440 4.400 3.960 -0.000 0.000 0.293 49 G C -1.504 172.958 174.900 -0.730 0.000 1.287 49 G CA -0.884 43.478 45.100 -1.229 0.000 0.850 49 G HN 0.201 nan 8.290 nan 0.000 0.515 50 R N -1.476 118.879 120.500 -0.242 0.000 2.766 50 R HA 0.858 5.198 4.340 -0.000 0.000 0.270 50 R C -1.518 174.798 176.300 0.026 0.000 1.035 50 R CA -1.077 55.029 56.100 0.010 0.000 0.911 50 R CB 2.037 32.471 30.300 0.222 0.000 1.243 50 R HN 1.186 nan 8.270 nan 0.000 0.460 51 I N 1.264 121.865 120.570 0.051 0.000 2.651 51 I HA 0.236 4.406 4.170 -0.000 0.000 0.287 51 I C -1.557 174.525 176.117 -0.059 0.000 1.244 51 I CA -0.734 60.578 61.300 0.020 0.000 1.061 51 I CB 2.085 40.058 38.000 -0.044 0.000 1.286 51 I HN 0.601 nan 8.210 nan 0.000 0.434 52 D N 9.974 130.366 120.400 -0.013 0.000 2.455 52 D HA 0.122 4.761 4.640 -0.000 0.000 0.241 52 D C -1.569 174.439 176.300 -0.486 0.000 1.138 52 D CA -1.503 52.340 54.000 -0.263 0.000 0.877 52 D CB 0.903 41.735 40.800 0.053 0.000 1.187 52 D HN 0.399 nan 8.370 nan 0.000 0.451 53 P HA -0.171 nan 4.420 nan 0.000 0.222 53 P C 1.061 178.092 177.300 -0.448 0.000 1.147 53 P CA 1.081 63.761 63.100 -0.700 0.000 0.790 53 P CB 0.347 31.526 31.700 -0.867 0.000 0.780 54 S N 0.982 116.487 115.700 -0.324 0.000 2.336 54 S HA -0.107 4.363 4.470 -0.000 0.000 0.216 54 S C 1.548 176.077 174.600 -0.119 0.000 1.032 54 S CA 1.351 59.447 58.200 -0.174 0.000 0.973 54 S CB -1.108 62.032 63.200 -0.100 0.000 0.888 54 S HN 0.166 nan 8.310 nan 0.000 0.455 55 D N -0.372 119.971 120.400 -0.095 0.000 2.431 55 D HA 0.356 4.995 4.640 -0.000 0.000 0.227 55 D C 1.329 177.598 176.300 -0.051 0.000 1.030 55 D CA 0.622 54.594 54.000 -0.047 0.000 0.897 55 D CB -0.589 40.207 40.800 -0.007 0.000 1.058 55 D HN 0.771 nan 8.370 nan 0.000 0.500 56 G N 0.857 109.608 108.800 -0.081 0.000 2.167 56 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.194 56 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.194 56 G C -0.352 174.553 174.900 0.008 0.000 1.027 56 G CA -0.102 44.959 45.100 -0.065 0.000 0.717 56 G HN 0.488 nan 8.290 nan 0.000 0.501 57 E N 0.515 120.746 120.200 0.052 0.000 2.351 57 E HA 0.377 4.727 4.350 -0.000 0.000 0.266 57 E C 0.493 177.192 176.600 0.165 0.000 1.031 57 E CA -0.358 56.106 56.400 0.106 0.000 0.911 57 E CB 0.602 30.407 29.700 0.175 0.000 0.986 57 E HN 0.186 nan 8.360 nan 0.000 0.446 58 V N 5.317 125.264 119.914 0.056 0.000 2.481 58 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 58 V C -0.719 175.317 176.094 -0.097 0.000 1.042 58 V CA -0.611 61.664 62.300 -0.042 0.000 0.928 58 V CB 1.217 32.881 31.823 -0.265 0.000 0.986 58 V HN 0.660 nan 8.190 nan 0.000 0.462 59 H N 3.767 122.721 119.070 -0.194 0.000 2.708 59 H HA 0.598 5.154 4.556 -0.000 0.000 0.320 59 H C -0.877 174.379 175.328 -0.121 0.000 0.991 59 H CA -0.530 55.529 56.048 0.018 0.000 1.243 59 H CB 0.609 30.518 29.762 0.246 0.000 1.446 59 H HN 0.550 nan 8.280 nan 0.000 0.502 60 Y N 0.571 120.977 120.300 0.177 0.000 2.593 60 Y HA 0.277 4.827 4.550 -0.000 0.000 0.330 60 Y C 0.842 176.867 175.900 0.208 0.000 1.223 60 Y CA -0.994 57.155 58.100 0.083 0.000 1.350 60 Y CB 0.779 39.295 38.460 0.094 0.000 1.499 60 Y HN 0.485 nan 8.280 nan 0.000 0.554 61 N N 0.536 119.496 118.700 0.434 0.000 2.408 61 N HA 0.092 4.832 4.740 -0.000 0.000 0.280 61 N C 0.313 175.944 175.510 0.202 0.000 1.002 61 N CA -0.286 53.003 53.050 0.400 0.000 0.907 61 N CB 1.252 40.058 38.487 0.531 0.000 1.161 61 N HN 0.510 nan 8.380 nan 0.000 0.488 62 Q N 1.328 121.200 119.800 0.120 0.000 2.389 62 Q HA -0.155 4.185 4.340 -0.000 0.000 0.213 62 Q C 0.047 175.983 176.000 -0.107 0.000 0.989 62 Q CA 1.345 57.156 55.803 0.014 0.000 0.891 62 Q CB 0.132 28.881 28.738 0.017 0.000 0.923 62 Q HN 0.642 nan 8.270 nan 0.000 0.455 63 D N -0.517 119.742 120.400 -0.236 0.000 2.107 63 D HA -0.078 4.562 4.640 -0.000 0.000 0.204 63 D C 1.617 177.633 176.300 -0.473 0.000 0.978 63 D CA 0.839 54.566 54.000 -0.454 0.000 0.852 63 D CB -0.578 39.719 40.800 -0.839 0.000 1.008 63 D HN 0.249 nan 8.370 nan 0.000 0.458 64 F N 1.145 121.021 119.950 -0.123 0.000 2.502 64 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 64 F C 2.135 177.783 175.800 -0.253 0.000 1.111 64 F CA 0.201 58.028 58.000 -0.289 0.000 1.445 64 F CB -0.548 38.482 39.000 0.051 0.000 1.081 64 F HN -0.142 nan 8.300 nan 0.000 0.558 65 K N 1.193 121.564 120.400 -0.048 0.000 2.059 65 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 65 K C 1.613 178.049 176.600 -0.273 0.000 1.050 65 K CA 2.166 58.335 56.287 -0.197 0.000 0.927 65 K CB -0.538 31.905 32.500 -0.094 0.000 0.714 65 K HN 0.112 nan 8.250 nan 0.000 0.447 66 D N -0.168 120.103 120.400 -0.215 0.000 2.149 66 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 66 D C 1.319 177.501 176.300 -0.198 0.000 0.990 66 D CA 1.709 55.592 54.000 -0.195 0.000 0.839 66 D CB 0.015 40.711 40.800 -0.174 0.000 0.948 66 D HN 0.580 nan 8.370 nan 0.000 0.460 67 R N -1.337 119.003 120.500 -0.266 0.000 2.569 67 R HA 0.170 4.510 4.340 -0.000 0.000 0.422 67 R C -0.719 175.647 176.300 0.111 0.000 0.980 67 R CA -0.355 55.651 56.100 -0.156 0.000 1.164 67 R CB 0.195 30.402 30.300 -0.155 0.000 1.520 67 R HN -0.180 nan 8.270 nan 0.000 0.567 68 F N 1.732 121.636 119.950 -0.076 0.000 2.507 68 F HA 0.427 4.954 4.527 -0.000 0.000 0.328 68 F C -0.005 175.743 175.800 -0.086 0.000 1.136 68 F CA -1.484 56.472 58.000 -0.072 0.000 0.930 68 F CB 2.118 41.110 39.000 -0.013 0.000 1.166 68 F HN -0.003 nan 8.300 nan 0.000 0.436 69 T N 2.857 117.498 114.554 0.145 0.000 2.812 69 T HA 0.783 5.132 4.350 -0.000 0.000 0.282 69 T C -0.546 174.269 174.700 0.193 0.000 0.990 69 T CA -0.536 61.683 62.100 0.200 0.000 0.960 69 T CB 0.660 69.572 68.868 0.073 0.000 0.948 69 T HN 0.373 nan 8.240 nan 0.000 0.438 70 I N 4.299 125.064 120.570 0.324 0.000 2.331 70 I HA 0.505 4.675 4.170 -0.000 0.000 0.292 70 I C 0.766 176.959 176.117 0.127 0.000 0.998 70 I CA -0.424 60.930 61.300 0.090 0.000 1.267 70 I CB 1.477 39.451 38.000 -0.044 0.000 1.386 70 I HN 0.960 nan 8.210 nan 0.000 0.476 71 S N 6.726 122.524 115.700 0.164 0.000 2.851 71 S HA 0.853 5.323 4.470 -0.000 0.000 0.313 71 S C -0.524 174.252 174.600 0.293 0.000 1.163 71 S CA -0.887 57.431 58.200 0.198 0.000 0.850 71 S CB 2.705 66.003 63.200 0.164 0.000 1.245 71 S HN 0.798 nan 8.310 nan 0.000 0.558 72 R N -0.404 120.295 120.500 0.332 0.000 3.174 72 R HA 0.753 5.093 4.340 -0.000 0.000 0.261 72 R C -2.162 174.380 176.300 0.404 0.000 1.071 72 R CA -0.804 55.523 56.100 0.380 0.000 0.936 72 R CB 0.169 30.659 30.300 0.317 0.000 1.436 72 R HN 0.568 nan 8.270 nan 0.000 0.424 73 D N -0.603 120.020 120.400 0.371 0.000 2.688 73 D HA 0.213 4.853 4.640 -0.000 0.000 0.210 73 D C -0.275 176.013 176.300 -0.019 0.000 1.333 73 D CA -0.469 53.645 54.000 0.192 0.000 0.920 73 D CB 2.141 43.044 40.800 0.172 0.000 1.554 73 D HN 0.496 nan 8.370 nan 0.000 0.579 74 K N 0.826 121.268 120.400 0.069 0.000 2.001 74 K HA -0.090 4.229 4.320 -0.000 0.000 0.208 74 K C 1.865 178.331 176.600 -0.223 0.000 1.048 74 K CA 1.341 57.607 56.287 -0.036 0.000 0.932 74 K CB -0.242 32.340 32.500 0.138 0.000 0.715 74 K HN 0.528 nan 8.250 nan 0.000 0.437 75 S N 1.113 116.751 115.700 -0.103 0.000 2.387 75 S HA -0.158 4.312 4.470 -0.000 0.000 0.230 75 S C 1.767 176.279 174.600 -0.146 0.000 1.035 75 S CA 1.359 59.501 58.200 -0.096 0.000 1.014 75 S CB -0.125 63.051 63.200 -0.041 0.000 0.836 75 S HN 0.265 nan 8.310 nan 0.000 0.466 76 K N 0.778 121.075 120.400 -0.171 0.000 2.352 76 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 76 K C -0.153 176.252 176.600 -0.325 0.000 1.038 76 K CA 0.340 56.524 56.287 -0.173 0.000 1.023 76 K CB -0.173 32.289 32.500 -0.065 0.000 0.840 76 K HN 0.532 nan 8.250 nan 0.000 0.519 77 N N 1.254 119.557 118.700 -0.662 0.000 2.738 77 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 77 N C -0.995 174.172 175.510 -0.572 0.000 1.047 77 N CA 0.560 52.904 53.050 -1.176 0.000 0.707 77 N CB -0.751 37.317 38.487 -0.698 0.000 0.937 77 N HN 0.112 nan 8.380 nan 0.000 0.545 78 T N 0.028 114.372 114.554 -0.350 0.000 2.916 78 T HA 0.487 4.836 4.350 -0.000 0.000 0.298 78 T C -0.365 174.240 174.700 -0.159 0.000 1.031 78 T CA -0.757 61.222 62.100 -0.201 0.000 0.993 78 T CB 1.181 69.856 68.868 -0.321 0.000 1.045 78 T HN 0.094 nan 8.240 nan 0.000 0.454 79 L N 3.575 124.731 121.223 -0.111 0.000 2.469 79 L HA 0.626 4.966 4.340 -0.000 0.000 0.253 79 L C -0.871 175.851 176.870 -0.247 0.000 1.143 79 L CA -0.303 54.545 54.840 0.012 0.000 0.804 79 L CB 0.932 43.082 42.059 0.153 0.000 1.214 79 L HN 0.791 nan 8.230 nan 0.000 0.476 80 Y N 0.421 120.879 120.300 0.265 0.000 2.597 80 Y HA 0.481 5.031 4.550 -0.000 0.000 0.340 80 Y C -0.685 175.019 175.900 -0.325 0.000 1.097 80 Y CA -0.857 57.258 58.100 0.026 0.000 1.037 80 Y CB 1.865 40.315 38.460 -0.015 0.000 1.305 80 Y HN 0.264 nan 8.280 nan 0.000 0.463 81 L N 2.864 123.837 121.223 -0.416 0.000 2.471 81 L HA 0.486 4.826 4.340 -0.000 0.000 0.263 81 L C -1.141 175.433 176.870 -0.493 0.000 0.985 81 L CA -0.589 53.802 54.840 -0.749 0.000 0.868 81 L CB 1.342 42.468 42.059 -1.556 0.000 1.203 81 L HN 0.650 nan 8.230 nan 0.000 0.429 82 Q N 4.705 124.327 119.800 -0.295 0.000 2.295 82 Q HA 0.516 4.855 4.340 -0.000 0.000 0.259 82 Q C -1.178 174.672 176.000 -0.249 0.000 0.976 82 Q CA 0.608 56.281 55.803 -0.215 0.000 0.923 82 Q CB 0.935 29.610 28.738 -0.105 0.000 1.185 82 Q HN 0.671 nan 8.270 nan 0.000 0.410 83 M N 4.602 124.019 119.600 -0.305 0.000 2.065 83 M HA 0.399 4.879 4.480 -0.000 0.000 0.332 83 M C -0.881 175.403 176.300 -0.026 0.000 0.988 83 M CA -0.448 54.661 55.300 -0.317 0.000 0.944 83 M CB 0.855 33.055 32.600 -0.666 0.000 1.357 83 M HN 0.489 nan 8.290 nan 0.000 0.388 84 N N 0.915 119.686 118.700 0.118 0.000 2.508 84 N HA 0.317 5.056 4.740 -0.000 0.000 0.285 84 N C -0.221 175.356 175.510 0.112 0.000 1.144 84 N CA -0.110 52.985 53.050 0.076 0.000 0.978 84 N CB 1.519 40.031 38.487 0.043 0.000 1.180 84 N HN 0.553 nan 8.380 nan 0.000 0.484 85 S N 0.387 116.123 115.700 0.061 0.000 3.477 85 S HA -0.159 4.311 4.470 -0.000 0.000 0.426 85 S C -0.251 174.405 174.600 0.093 0.000 0.874 85 S CA -0.082 58.151 58.200 0.055 0.000 1.341 85 S CB -0.978 62.241 63.200 0.032 0.000 0.917 85 S HN 0.349 nan 8.310 nan 0.000 0.607 86 L N 2.138 123.413 121.223 0.086 0.000 2.397 86 L HA 0.573 4.913 4.340 -0.000 0.000 0.271 86 L C 0.829 177.755 176.870 0.093 0.000 1.148 86 L CA 0.756 55.662 54.840 0.111 0.000 0.825 86 L CB 0.691 42.797 42.059 0.079 0.000 1.117 86 L HN 0.421 nan 8.230 nan 0.000 0.456 87 R N 3.971 124.542 120.500 0.118 0.000 2.902 87 R HA 0.507 4.847 4.340 -0.000 0.000 0.258 87 R C -1.691 174.672 176.300 0.104 0.000 1.071 87 R CA -1.487 54.669 56.100 0.093 0.000 1.024 87 R CB 0.322 30.677 30.300 0.093 0.000 1.184 87 R HN 0.337 nan 8.270 nan 0.000 0.492 88 P HA -0.071 nan 4.420 nan 0.000 0.222 88 P C 0.047 177.413 177.300 0.111 0.000 1.153 88 P CA 0.995 64.147 63.100 0.087 0.000 0.798 88 P CB 0.504 32.239 31.700 0.058 0.000 0.796 89 E N 0.109 120.378 120.200 0.115 0.000 2.463 89 E HA -0.114 4.236 4.350 -0.000 0.000 0.201 89 E C 1.181 177.893 176.600 0.187 0.000 1.045 89 E CA 0.736 57.216 56.400 0.134 0.000 0.872 89 E CB -0.741 29.033 29.700 0.123 0.000 0.797 89 E HN 0.255 nan 8.360 nan 0.000 0.538 90 D N -0.635 119.891 120.400 0.209 0.000 2.340 90 D HA -0.018 4.622 4.640 -0.000 0.000 0.220 90 D C -0.133 176.314 176.300 0.245 0.000 1.039 90 D CA 0.341 54.508 54.000 0.279 0.000 0.866 90 D CB 0.075 41.046 40.800 0.285 0.000 0.913 90 D HN -0.016 nan 8.370 nan 0.000 0.523 91 T N 1.712 116.372 114.554 0.177 0.000 2.771 91 T HA 0.415 4.765 4.350 -0.000 0.000 0.277 91 T C 0.250 175.005 174.700 0.093 0.000 0.919 91 T CA 0.011 62.199 62.100 0.147 0.000 1.163 91 T CB 0.373 69.324 68.868 0.140 0.000 0.876 91 T HN 0.115 nan 8.240 nan 0.000 0.545 92 A N 3.351 126.192 122.820 0.036 0.000 2.493 92 A HA 0.768 5.088 4.320 -0.000 0.000 0.300 92 A C -1.296 176.125 177.584 -0.272 0.000 1.152 92 A CA -0.774 51.168 52.037 -0.157 0.000 0.643 92 A CB 1.094 19.898 19.000 -0.326 0.000 1.316 92 A HN 0.491 nan 8.150 nan 0.000 0.469 93 V N 0.615 120.278 119.914 -0.419 0.000 2.417 93 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 93 V C -1.431 174.212 176.094 -0.751 0.000 1.024 93 V CA -0.314 61.731 62.300 -0.425 0.000 0.861 93 V CB 0.712 32.344 31.823 -0.319 0.000 0.985 93 V HN 0.651 nan 8.190 nan 0.000 0.436 94 Y N 4.070 124.198 120.300 -0.286 0.000 2.331 94 Y HA 0.676 5.226 4.550 -0.000 0.000 0.338 94 Y C -0.232 175.548 175.900 -0.200 0.000 0.992 94 Y CA -0.467 57.538 58.100 -0.158 0.000 1.121 94 Y CB 1.224 39.710 38.460 0.043 0.000 1.184 94 Y HN 0.536 nan 8.280 nan 0.000 0.469 95 Y N 0.488 120.987 120.300 0.332 0.000 2.631 95 Y HA 0.518 5.068 4.550 -0.000 0.000 0.328 95 Y C 0.408 176.203 175.900 -0.175 0.000 1.118 95 Y CA -2.092 56.110 58.100 0.171 0.000 1.206 95 Y CB 1.437 40.120 38.460 0.372 0.000 1.337 95 Y HN 0.674 nan 8.280 nan 0.000 0.515 96 c N -0.513 117.922 118.600 -0.276 0.000 3.202 96 c HA 0.861 5.431 4.570 -0.000 0.000 0.237 96 c C 0.470 174.185 174.090 -0.625 0.000 2.183 96 c CA -1.121 54.696 56.329 -0.853 0.000 1.352 96 c CB -1.527 40.022 42.510 -1.601 0.000 2.502 96 c HN 0.941 nan 8.230 nan 0.000 0.524 97 A N 1.589 124.015 122.820 -0.657 0.000 2.644 97 A HA 0.333 4.653 4.320 -0.000 0.000 0.230 97 A C 0.480 177.782 177.584 -0.469 0.000 1.080 97 A CA 0.812 52.415 52.037 -0.723 0.000 0.773 97 A CB 0.209 18.351 19.000 -1.429 0.000 1.007 97 A HN 0.991 nan 8.150 nan 0.000 0.512 98 R N 0.692 121.037 120.500 -0.260 0.000 2.575 98 R HA 0.587 4.927 4.340 -0.000 0.000 0.293 98 R C -0.315 176.025 176.300 0.067 0.000 0.983 98 R CA 0.336 56.367 56.100 -0.115 0.000 0.887 98 R CB 1.726 31.964 30.300 -0.104 0.000 1.184 98 R HN 1.512 nan 8.270 nan 0.000 0.445 99 G N 2.750 111.656 108.800 0.176 0.000 2.451 99 G HA2 0.349 4.309 3.960 -0.000 0.000 0.292 99 G HA3 0.349 4.309 3.960 -0.000 0.000 0.292 99 G C -1.382 173.839 174.900 0.536 0.000 1.427 99 G CA -0.840 44.515 45.100 0.424 0.000 0.792 99 G HN 0.419 nan 8.290 nan 0.000 0.498 100 F N 0.384 120.485 119.950 0.252 0.000 2.382 100 F HA 0.837 5.364 4.527 -0.000 0.000 0.331 100 F C 1.009 176.713 175.800 -0.160 0.000 1.121 100 F CA -1.552 56.549 58.000 0.168 0.000 1.183 100 F CB -0.466 38.689 39.000 0.258 0.000 1.207 100 F HN 0.764 nan 8.300 nan 0.000 0.555 101 L N -0.622 120.280 121.223 -0.535 0.000 7.212 101 L HA -0.238 4.102 4.340 -0.000 0.000 0.055 101 L C -1.858 174.324 176.870 -1.147 0.000 1.466 101 L CA 0.741 54.961 54.840 -1.034 0.000 1.613 101 L CB -1.498 39.723 42.059 -1.396 0.000 2.769 101 L HN 0.669 nan 8.230 nan 0.000 1.110 102 P HA 0.120 nan 4.420 nan 0.000 0.227 102 P C -1.091 175.964 177.300 -0.409 0.000 1.801 102 P CA 0.174 62.786 63.100 -0.813 0.000 0.971 102 P CB -0.490 30.774 31.700 -0.727 0.000 1.653 103 W N 0.184 121.381 121.300 -0.172 0.000 2.496 103 W HA 0.461 5.121 4.660 -0.000 0.000 0.327 103 W C -0.147 176.578 176.519 0.345 0.000 1.086 103 W CA -1.269 56.049 57.345 -0.045 0.000 1.222 103 W CB 0.801 29.951 29.460 -0.515 0.000 1.304 103 W HN -0.096 nan 8.180 nan 0.000 0.547 104 F N 2.694 122.797 119.950 0.255 0.000 2.329 104 F HA 0.388 4.915 4.527 -0.000 0.000 0.362 104 F C 0.910 176.906 175.800 0.327 0.000 1.113 104 F CA -1.788 56.263 58.000 0.084 0.000 1.212 104 F CB -0.263 38.739 39.000 0.004 0.000 1.509 104 F HN 0.581 nan 8.300 nan 0.000 0.546 105 A N 0.774 123.884 122.820 0.483 0.000 1.887 105 A HA 0.006 4.325 4.320 -0.000 0.000 0.210 105 A C 0.663 178.499 177.584 0.419 0.000 1.221 105 A CA 0.546 52.876 52.037 0.487 0.000 0.635 105 A CB -0.135 19.176 19.000 0.518 0.000 0.881 105 A HN 0.377 nan 8.150 nan 0.000 0.456 106 D N -0.389 120.165 120.400 0.257 0.000 2.396 106 D HA 0.374 5.014 4.640 -0.000 0.000 0.225 106 D C -1.564 174.827 176.300 0.152 0.000 1.121 106 D CA -0.379 53.736 54.000 0.191 0.000 0.853 106 D CB 0.173 41.023 40.800 0.084 0.000 1.043 106 D HN 0.240 nan 8.370 nan 0.000 0.500 107 W N 2.321 123.621 121.300 0.000 0.000 2.496 107 W HA 0.573 5.233 4.660 -0.000 0.000 0.327 107 W C 1.029 177.528 176.519 -0.034 0.000 1.086 107 W CA -0.738 56.585 57.345 -0.036 0.000 1.222 107 W CB 1.373 30.772 29.460 -0.102 0.000 1.304 107 W HN 0.322 nan 8.180 nan 0.000 0.547 108 G N 1.053 109.969 108.800 0.195 0.000 2.599 108 G HA2 0.264 4.224 3.960 -0.000 0.000 0.264 108 G HA3 0.264 4.224 3.960 -0.000 0.000 0.264 108 G C 0.302 175.362 174.900 0.268 0.000 1.200 108 G CA -0.512 44.678 45.100 0.151 0.000 0.896 108 G HN 0.558 nan 8.290 nan 0.000 0.536 109 Q N -0.276 119.648 119.800 0.207 0.000 2.364 109 Q HA 0.305 4.645 4.340 -0.000 0.000 0.207 109 Q C 1.209 177.434 176.000 0.375 0.000 0.970 109 Q CA 0.514 56.457 55.803 0.233 0.000 0.888 109 Q CB -0.410 28.411 28.738 0.139 0.000 0.951 109 Q HN 1.503 nan 8.270 nan 0.000 0.469 110 G N 0.178 109.208 108.800 0.384 0.000 2.862 110 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 110 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 110 G C -0.385 174.563 174.900 0.081 0.000 1.134 110 G CA -0.268 44.935 45.100 0.170 0.000 0.791 110 G HN 0.660 nan 8.290 nan 0.000 0.592 111 T N 1.156 115.754 114.554 0.073 0.000 2.797 111 T HA 0.654 5.004 4.350 -0.000 0.000 0.279 111 T C 0.235 174.994 174.700 0.099 0.000 0.991 111 T CA -0.948 61.214 62.100 0.104 0.000 0.979 111 T CB 1.586 70.540 68.868 0.143 0.000 0.943 111 T HN 1.225 nan 8.240 nan 0.000 0.444 112 L N 5.113 126.379 121.223 0.071 0.000 2.264 112 L HA 0.591 4.930 4.340 -0.000 0.000 0.289 112 L C -0.996 175.936 176.870 0.104 0.000 1.044 112 L CA -0.716 54.166 54.840 0.069 0.000 0.807 112 L CB 1.191 43.272 42.059 0.036 0.000 1.192 112 L HN 0.615 nan 8.230 nan 0.000 0.425 113 V N 4.143 124.153 119.914 0.159 0.000 2.347 113 V HA 0.347 4.466 4.120 -0.000 0.000 0.280 113 V C 0.051 176.232 176.094 0.145 0.000 1.021 113 V CA -0.394 61.995 62.300 0.148 0.000 0.847 113 V CB 1.795 33.726 31.823 0.180 0.000 0.990 113 V HN 0.797 nan 8.190 nan 0.000 0.444 114 T N 4.609 119.243 114.554 0.133 0.000 2.842 114 T HA 0.402 4.752 4.350 -0.000 0.000 0.308 114 T C -0.219 174.588 174.700 0.180 0.000 1.041 114 T CA -0.373 61.828 62.100 0.169 0.000 0.964 114 T CB 1.133 70.115 68.868 0.190 0.000 0.972 114 T HN 0.310 nan 8.240 nan 0.000 0.460 115 V N 3.235 123.244 119.914 0.158 0.000 2.408 115 V HA 0.691 4.810 4.120 -0.000 0.000 0.267 115 V C 0.394 176.559 176.094 0.118 0.000 1.047 115 V CA -0.277 62.097 62.300 0.124 0.000 0.937 115 V CB 0.914 32.800 31.823 0.105 0.000 0.999 115 V HN 0.902 nan 8.190 nan 0.000 0.472 116 S N 2.771 118.520 115.700 0.083 0.000 2.548 116 S HA 0.313 4.783 4.470 -0.000 0.000 0.278 116 S C 0.675 175.205 174.600 -0.117 0.000 1.150 116 S CA -0.257 57.927 58.200 -0.026 0.000 0.907 116 S CB 2.161 65.346 63.200 -0.026 0.000 1.108 116 S HN 0.632 nan 8.310 nan 0.000 0.459 117 S N 2.261 117.864 115.700 -0.161 0.000 2.428 117 S HA 0.190 4.660 4.470 -0.000 0.000 0.230 117 S C 1.110 175.562 174.600 -0.246 0.000 1.014 117 S CA 0.650 58.760 58.200 -0.150 0.000 0.957 117 S CB -0.351 62.780 63.200 -0.115 0.000 0.784 117 S HN 1.077 nan 8.310 nan 0.000 0.499 118 A N 2.051 124.591 122.820 -0.466 0.000 2.584 118 A HA 0.302 4.621 4.320 -0.000 0.000 0.239 118 A C 0.609 177.878 177.584 -0.525 0.000 1.043 118 A CA 0.142 51.784 52.037 -0.659 0.000 0.756 118 A CB 0.045 18.328 19.000 -1.195 0.000 0.963 118 A HN 0.276 nan 8.150 nan 0.000 0.511 119 S N 1.142 116.717 115.700 -0.209 0.000 2.672 119 S HA 0.467 4.937 4.470 -0.000 0.000 0.276 119 S C 0.468 175.179 174.600 0.184 0.000 1.207 119 S CA -0.344 57.860 58.200 0.006 0.000 1.002 119 S CB 0.436 63.646 63.200 0.016 0.000 0.998 119 S HN 0.789 nan 8.310 nan 0.000 0.542 120 T N 3.763 118.477 114.554 0.265 0.000 2.761 120 T HA 0.190 4.540 4.350 -0.000 0.000 0.287 120 T C -0.109 174.737 174.700 0.243 0.000 0.931 120 T CA 0.389 62.689 62.100 0.333 0.000 1.164 120 T CB -0.171 68.849 68.868 0.252 0.000 0.876 120 T HN 0.484 nan 8.240 nan 0.000 0.534 121 K N 1.997 122.558 120.400 0.268 0.000 2.318 121 K HA 0.625 4.945 4.320 -0.000 0.000 0.249 121 K C 0.298 176.926 176.600 0.047 0.000 0.942 121 K CA -0.786 55.591 56.287 0.149 0.000 0.808 121 K CB 1.559 34.138 32.500 0.131 0.000 1.189 121 K HN 0.661 nan 8.250 nan 0.000 0.428 122 G N 3.082 111.888 108.800 0.010 0.000 2.444 122 G HA2 0.345 4.305 3.960 -0.000 0.000 0.268 122 G HA3 0.345 4.305 3.960 -0.000 0.000 0.268 122 G C -2.446 172.395 174.900 -0.099 0.000 1.203 122 G CA -1.150 43.900 45.100 -0.083 0.000 0.835 122 G HN 0.446 nan 8.290 nan 0.000 0.543 123 P HA 0.231 nan 4.420 nan 0.000 0.276 123 P C -0.499 176.736 177.300 -0.109 0.000 1.244 123 P CA -0.365 62.690 63.100 -0.075 0.000 0.801 123 P CB 1.462 33.059 31.700 -0.173 0.000 1.006 124 S N 0.602 116.226 115.700 -0.127 0.000 2.438 124 S HA 0.325 4.794 4.470 -0.000 0.000 0.316 124 S C -0.049 174.171 174.600 -0.633 0.000 1.084 124 S CA -0.598 57.385 58.200 -0.362 0.000 1.107 124 S CB 0.550 63.586 63.200 -0.274 0.000 0.981 124 S HN 0.182 nan 8.310 nan 0.000 0.466 125 V N 5.302 124.841 119.914 -0.625 0.000 2.350 125 V HA 0.476 4.596 4.120 -0.000 0.000 0.276 125 V C -0.762 174.989 176.094 -0.572 0.000 1.028 125 V CA -0.463 61.547 62.300 -0.483 0.000 0.860 125 V CB -0.074 31.599 31.823 -0.249 0.000 0.990 125 V HN 0.685 nan 8.190 nan 0.000 0.453 126 F N 6.261 126.237 119.950 0.043 0.000 2.483 126 F HA 0.668 5.195 4.527 -0.000 0.000 0.329 126 F C -2.065 173.773 175.800 0.064 0.000 1.064 126 F CA -2.890 55.139 58.000 0.049 0.000 0.986 126 F CB 1.524 40.556 39.000 0.054 0.000 1.218 126 F HN 0.269 nan 8.300 nan 0.000 0.484 127 P HA 0.235 nan 4.420 nan 0.000 0.288 127 P C -0.717 176.699 177.300 0.192 0.000 1.267 127 P CA -0.317 62.903 63.100 0.200 0.000 0.815 127 P CB 1.906 33.702 31.700 0.161 0.000 0.989 128 L N 2.409 123.748 121.223 0.193 0.000 2.935 128 L HA 0.375 4.714 4.340 -0.000 0.000 0.243 128 L C 0.657 177.607 176.870 0.132 0.000 1.313 128 L CA -0.757 54.177 54.840 0.158 0.000 0.969 128 L CB -0.673 41.495 42.059 0.182 0.000 1.320 128 L HN 0.386 nan 8.230 nan 0.000 0.511 129 A N 1.931 124.823 122.820 0.120 0.000 2.511 129 A HA 0.484 4.804 4.320 -0.000 0.000 0.242 129 A C -2.028 175.594 177.584 0.062 0.000 1.069 129 A CA -0.644 51.453 52.037 0.100 0.000 0.763 129 A CB -0.555 18.504 19.000 0.098 0.000 1.001 129 A HN 0.309 nan 8.150 nan 0.000 0.498 130 P HA 0.131 nan 4.420 nan 0.000 0.271 130 P C -0.422 176.893 177.300 0.026 0.000 1.226 130 P CA -0.003 63.108 63.100 0.018 0.000 0.765 130 P CB 0.754 32.448 31.700 -0.010 0.000 0.835 131 S N 2.172 117.883 115.700 0.019 0.000 2.531 131 S HA 0.101 4.571 4.470 -0.000 0.000 0.279 131 S C 1.462 176.072 174.600 0.017 0.000 1.305 131 S CA -0.262 57.950 58.200 0.019 0.000 1.058 131 S CB 0.283 63.492 63.200 0.015 0.000 0.899 131 S HN 0.396 nan 8.310 nan 0.000 0.493 132 S N 2.499 118.212 115.700 0.021 0.000 2.478 132 S HA -0.050 4.420 4.470 -0.000 0.000 0.222 132 S C 1.594 176.203 174.600 0.015 0.000 1.008 132 S CA 0.288 58.500 58.200 0.020 0.000 0.928 132 S CB -0.029 63.185 63.200 0.023 0.000 0.781 132 S HN 0.822 nan 8.310 nan 0.000 0.518 133 K N 1.510 121.919 120.400 0.014 0.000 2.522 133 K HA 0.238 4.558 4.320 -0.000 0.000 0.194 133 K C 0.180 176.784 176.600 0.008 0.000 1.026 133 K CA 0.087 56.381 56.287 0.011 0.000 1.119 133 K CB 0.035 32.541 32.500 0.010 0.000 0.856 133 K HN 0.030 nan 8.250 nan 0.000 0.513 134 S N 0.406 116.111 115.700 0.008 0.000 2.719 134 S HA 0.159 4.629 4.470 -0.000 0.000 0.285 134 S C -0.035 174.568 174.600 0.004 0.000 1.137 134 S CA -0.783 57.420 58.200 0.005 0.000 1.012 134 S CB 1.494 64.696 63.200 0.003 0.000 1.134 134 S HN 0.283 nan 8.310 nan 0.000 0.544 135 T N 0.314 114.869 114.554 0.002 0.000 2.882 135 T HA 0.229 4.579 4.350 -0.000 0.000 0.287 135 T C 1.327 176.028 174.700 0.001 0.000 1.014 135 T CA -0.429 61.672 62.100 0.002 0.000 1.049 135 T CB 0.436 69.304 68.868 -0.000 0.000 1.001 135 T HN 0.437 nan 8.240 nan 0.000 0.525 136 S N 2.381 118.082 115.700 0.002 0.000 2.344 136 S HA 0.091 4.561 4.470 -0.000 0.000 0.217 136 S C 1.992 176.591 174.600 -0.001 0.000 1.033 136 S CA 1.427 59.628 58.200 0.002 0.000 1.017 136 S CB -1.171 62.032 63.200 0.004 0.000 0.941 136 S HN 1.262 nan 8.310 nan 0.000 0.430 137 G N 0.529 109.329 108.800 -0.001 0.000 3.639 137 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.224 137 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.224 137 G C 0.976 175.874 174.900 -0.004 0.000 1.339 137 G CA 1.121 46.219 45.100 -0.003 0.000 0.933 137 G HN 1.553 nan 8.290 nan 0.000 0.568 138 G N -2.361 106.436 108.800 -0.005 0.000 4.241 138 G HA2 0.358 4.317 3.960 -0.000 0.000 0.193 138 G HA3 0.358 4.317 3.960 -0.000 0.000 0.193 138 G C 0.870 175.764 174.900 -0.009 0.000 1.789 138 G CA 1.200 46.297 45.100 -0.005 0.000 1.025 138 G HN 2.052 nan 8.290 nan 0.000 0.346 139 T N -0.883 113.661 114.554 -0.017 0.000 2.946 139 T HA 0.920 5.270 4.350 -0.000 0.000 0.295 139 T C 0.547 175.222 174.700 -0.042 0.000 1.143 139 T CA 0.850 62.931 62.100 -0.032 0.000 0.944 139 T CB 1.529 70.375 68.868 -0.037 0.000 1.800 139 T HN 1.954 nan 8.240 nan 0.000 0.590 140 A N -0.389 122.388 122.820 -0.071 0.000 3.742 140 A HA 0.912 5.232 4.320 -0.000 0.000 0.282 140 A C -1.406 176.115 177.584 -0.104 0.000 1.117 140 A CA -0.620 51.369 52.037 -0.080 0.000 0.624 140 A CB 0.451 19.392 19.000 -0.099 0.000 1.548 140 A HN 1.945 nan 8.150 nan 0.000 0.723 141 A N -0.205 122.541 122.820 -0.123 0.000 2.541 141 A HA 0.559 4.879 4.320 -0.000 0.000 0.285 141 A C -1.266 176.235 177.584 -0.138 0.000 1.058 141 A CA -0.345 51.618 52.037 -0.123 0.000 0.886 141 A CB 0.289 19.262 19.000 -0.045 0.000 1.411 141 A HN 0.741 nan 8.150 nan 0.000 0.403 142 L N 1.025 122.087 121.223 -0.267 0.000 2.448 142 L HA 0.977 5.317 4.340 -0.000 0.000 0.258 142 L C 0.967 177.805 176.870 -0.054 0.000 1.104 142 L CA 0.395 55.093 54.840 -0.237 0.000 0.800 142 L CB 0.958 42.643 42.059 -0.623 0.000 1.241 142 L HN 1.258 nan 8.230 nan 0.000 0.472 143 G N -0.784 108.193 108.800 0.295 0.000 2.361 143 G HA2 0.380 4.339 3.960 -0.000 0.000 0.299 143 G HA3 0.380 4.339 3.960 -0.000 0.000 0.299 143 G C -2.236 172.948 174.900 0.473 0.000 1.544 143 G CA -0.536 44.848 45.100 0.474 0.000 0.860 143 G HN 0.604 nan 8.290 nan 0.000 0.610 144 c N 0.724 119.562 118.600 0.397 0.000 2.446 144 c HA 0.597 5.166 4.570 -0.000 0.000 0.329 144 c C -0.052 174.160 174.090 0.204 0.000 1.166 144 c CA -0.646 55.809 56.329 0.209 0.000 1.341 144 c CB 0.586 43.111 42.510 0.025 0.000 1.970 144 c HN 0.860 nan 8.230 nan 0.000 0.452 145 L N 5.003 126.360 121.223 0.223 0.000 2.283 145 L HA 0.497 4.836 4.340 -0.000 0.000 0.287 145 L C -0.266 176.723 176.870 0.199 0.000 1.073 145 L CA 0.442 55.439 54.840 0.261 0.000 0.822 145 L CB 0.694 42.969 42.059 0.360 0.000 1.186 145 L HN 0.538 nan 8.230 nan 0.000 0.436 146 V N 6.310 126.328 119.914 0.173 0.000 2.284 146 V HA 0.305 4.424 4.120 -0.000 0.000 0.260 146 V C 0.350 176.604 176.094 0.266 0.000 1.084 146 V CA -0.499 61.874 62.300 0.121 0.000 0.894 146 V CB 0.298 32.163 31.823 0.069 0.000 1.119 146 V HN 0.706 nan 8.190 nan 0.000 0.484 147 K N 2.791 123.334 120.400 0.239 0.000 2.118 147 K HA 0.361 4.681 4.320 -0.000 0.000 0.254 147 K C -0.485 176.262 176.600 0.245 0.000 0.961 147 K CA -0.598 55.861 56.287 0.286 0.000 0.876 147 K CB 0.884 33.617 32.500 0.389 0.000 1.077 147 K HN 0.617 nan 8.250 nan 0.000 0.440 148 D N 2.288 122.787 120.400 0.165 0.000 3.508 148 D HA -0.233 4.407 4.640 -0.000 0.000 0.232 148 D C -1.205 175.180 176.300 0.143 0.000 1.131 148 D CA 1.336 55.393 54.000 0.095 0.000 1.040 148 D CB -1.104 39.757 40.800 0.101 0.000 0.879 148 D HN 0.512 nan 8.370 nan 0.000 0.407 149 Y N -0.925 119.417 120.300 0.071 0.000 2.655 149 Y HA 0.813 5.363 4.550 -0.000 0.000 0.336 149 Y C -1.406 174.643 175.900 0.249 0.000 1.154 149 Y CA -1.764 56.342 58.100 0.010 0.000 1.055 149 Y CB 1.578 39.885 38.460 -0.254 0.000 1.295 149 Y HN 0.038 nan 8.280 nan 0.000 0.465 150 F N 2.483 122.622 119.950 0.314 0.000 2.660 150 F HA 0.628 5.155 4.527 -0.000 0.000 0.320 150 F C -3.252 172.818 175.800 0.450 0.000 1.099 150 F CA -1.582 56.644 58.000 0.376 0.000 1.061 150 F CB 2.270 41.355 39.000 0.141 0.000 1.300 150 F HN 0.469 nan 8.300 nan 0.000 0.479 151 P HA 0.299 nan 4.420 nan 0.000 0.289 151 P C -1.014 176.303 177.300 0.029 0.000 1.300 151 P CA -0.368 62.333 63.100 -0.665 0.000 0.828 151 P CB 1.573 32.728 31.700 -0.907 0.000 1.235 152 E N 0.396 120.519 120.200 -0.129 0.000 2.425 152 E HA 0.130 4.480 4.350 -0.000 0.000 0.258 152 E C -1.760 174.758 176.600 -0.136 0.000 1.151 152 E CA -0.546 55.800 56.400 -0.090 0.000 0.958 152 E CB -0.291 29.212 29.700 -0.329 0.000 0.968 152 E HN 0.461 nan 8.360 nan 0.000 0.451 153 P HA 0.430 nan 4.420 nan 0.000 0.321 153 P C -1.072 176.145 177.300 -0.139 0.000 1.259 153 P CA -0.621 62.420 63.100 -0.098 0.000 0.864 153 P CB 1.516 33.158 31.700 -0.098 0.000 1.355 154 V N -0.636 119.200 119.914 -0.130 0.000 2.789 154 V HA 0.410 4.530 4.120 -0.000 0.000 0.311 154 V C -0.368 175.663 176.094 -0.105 0.000 1.073 154 V CA -0.339 61.866 62.300 -0.158 0.000 0.921 154 V CB 2.228 33.872 31.823 -0.298 0.000 1.009 154 V HN 0.543 nan 8.190 nan 0.000 0.426 155 T N 3.664 118.159 114.554 -0.099 0.000 2.929 155 T HA 0.416 4.766 4.350 -0.000 0.000 0.331 155 T C -0.400 174.251 174.700 -0.081 0.000 1.120 155 T CA -0.278 61.777 62.100 -0.075 0.000 0.973 155 T CB 0.744 69.570 68.868 -0.070 0.000 1.036 155 T HN 0.346 nan 8.240 nan 0.000 0.502 156 V N 3.508 123.383 119.914 -0.065 0.000 2.364 156 V HA 0.439 4.558 4.120 -0.000 0.000 0.272 156 V C 0.397 176.454 176.094 -0.062 0.000 1.036 156 V CA -0.536 61.714 62.300 -0.084 0.000 0.880 156 V CB 0.828 32.625 31.823 -0.043 0.000 0.991 156 V HN 0.843 nan 8.190 nan 0.000 0.460 157 S N 3.078 118.704 115.700 -0.122 0.000 2.704 157 S HA 0.691 5.161 4.470 -0.000 0.000 0.305 157 S C -1.250 173.250 174.600 -0.165 0.000 1.107 157 S CA -0.614 57.552 58.200 -0.056 0.000 0.993 157 S CB 1.613 64.785 63.200 -0.046 0.000 1.110 157 S HN 0.703 nan 8.310 nan 0.000 0.534 158 W N 1.745 123.045 121.300 -0.000 0.000 2.587 158 W HA 0.472 5.132 4.660 -0.000 0.000 0.324 158 W C -0.177 176.360 176.519 0.030 0.000 1.008 158 W CA -0.359 57.001 57.345 0.025 0.000 1.265 158 W CB 0.340 29.819 29.460 0.031 0.000 1.328 158 W HN 0.788 nan 8.180 nan 0.000 0.432 159 N N 3.366 122.165 118.700 0.166 0.000 2.746 159 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 159 N C 0.016 175.561 175.510 0.060 0.000 1.055 159 N CA 0.897 54.016 53.050 0.115 0.000 0.699 159 N CB -1.106 37.479 38.487 0.164 0.000 0.919 159 N HN 0.520 nan 8.380 nan 0.000 0.548 160 S N -1.472 114.235 115.700 0.013 0.000 3.521 160 S HA -0.198 4.272 4.470 -0.000 0.000 0.362 160 S C 1.244 175.856 174.600 0.020 0.000 1.044 160 S CA 1.628 59.828 58.200 -0.000 0.000 1.091 160 S CB -1.545 61.652 63.200 -0.006 0.000 0.908 160 S HN 1.326 nan 8.310 nan 0.000 0.473 161 G N -0.598 108.229 108.800 0.046 0.000 2.273 161 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.280 161 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.280 161 G C 0.671 175.602 174.900 0.051 0.000 1.047 161 G CA 0.780 45.913 45.100 0.053 0.000 0.869 161 G HN 1.570 nan 8.290 nan 0.000 0.502 162 A N -1.236 121.624 122.820 0.066 0.000 1.973 162 A HA 0.625 4.945 4.320 -0.000 0.000 0.210 162 A C 1.158 178.781 177.584 0.064 0.000 1.200 162 A CA 1.292 53.360 52.037 0.051 0.000 0.707 162 A CB 0.253 19.280 19.000 0.044 0.000 0.862 162 A HN 1.344 nan 8.150 nan 0.000 0.461 163 L N 0.268 121.556 121.223 0.109 0.000 2.255 163 L HA 0.551 4.891 4.340 -0.000 0.000 0.289 163 L C 0.674 177.599 176.870 0.091 0.000 1.046 163 L CA 0.857 55.764 54.840 0.111 0.000 0.816 163 L CB 1.203 43.379 42.059 0.195 0.000 1.197 163 L HN 0.085 nan 8.230 nan 0.000 0.427 164 T N 0.765 115.337 114.554 0.030 0.000 3.041 164 T HA 0.208 4.558 4.350 -0.000 0.000 0.276 164 T C 0.280 174.949 174.700 -0.053 0.000 0.948 164 T CA 0.506 62.608 62.100 0.004 0.000 0.885 164 T CB 0.039 68.911 68.868 0.007 0.000 1.175 164 T HN 0.694 nan 8.240 nan 0.000 0.529 165 S N 0.146 115.809 115.700 -0.062 0.000 2.525 165 S HA 0.573 5.043 4.470 -0.000 0.000 0.278 165 S C 1.187 175.697 174.600 -0.150 0.000 1.234 165 S CA 0.084 58.229 58.200 -0.091 0.000 1.058 165 S CB 0.913 64.080 63.200 -0.055 0.000 0.983 165 S HN 0.897 nan 8.310 nan 0.000 0.495 166 G N 1.076 109.754 108.800 -0.204 0.000 2.221 166 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.265 166 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.265 166 G C -0.168 174.480 174.900 -0.420 0.000 1.041 166 G CA 0.022 44.960 45.100 -0.269 0.000 0.807 166 G HN 1.148 nan 8.290 nan 0.000 0.502 167 V N 2.565 122.195 119.914 -0.473 0.000 2.311 167 V HA 0.358 4.477 4.120 -0.000 0.000 0.275 167 V C 0.046 175.836 176.094 -0.508 0.000 1.022 167 V CA -0.956 61.096 62.300 -0.413 0.000 0.830 167 V CB 1.029 32.730 31.823 -0.204 0.000 1.012 167 V HN 0.382 nan 8.190 nan 0.000 0.452 168 H N 2.778 121.711 119.070 -0.229 0.000 2.661 168 H HA 0.303 4.859 4.556 -0.000 0.000 0.290 168 H C 0.015 174.972 175.328 -0.618 0.000 1.082 168 H CA -0.350 55.437 56.048 -0.435 0.000 1.234 168 H CB 1.220 30.671 29.762 -0.519 0.000 1.387 168 H HN 0.430 nan 8.280 nan 0.000 0.476 169 T N 5.397 119.760 114.554 -0.317 0.000 2.747 169 T HA 0.183 4.533 4.350 -0.000 0.000 0.301 169 T C 0.481 175.016 174.700 -0.275 0.000 0.952 169 T CA -0.410 61.580 62.100 -0.182 0.000 0.983 169 T CB -0.312 68.541 68.868 -0.025 0.000 0.930 169 T HN 0.181 nan 8.240 nan 0.000 0.494 170 F N 3.814 123.842 119.950 0.131 0.000 2.403 170 F HA 0.363 4.890 4.527 -0.000 0.000 0.320 170 F C -1.616 174.243 175.800 0.098 0.000 1.176 170 F CA -2.386 55.679 58.000 0.107 0.000 1.206 170 F CB -0.321 38.739 39.000 0.099 0.000 1.235 170 F HN 0.326 nan 8.300 nan 0.000 0.565 171 P HA 0.192 nan 4.420 nan 0.000 0.271 171 P C -1.062 176.352 177.300 0.190 0.000 1.216 171 P CA -0.324 62.883 63.100 0.178 0.000 0.776 171 P CB 0.523 32.313 31.700 0.151 0.000 0.881 172 A N 3.222 126.135 122.820 0.154 0.000 2.520 172 A HA 0.240 4.560 4.320 -0.000 0.000 0.245 172 A C 0.043 177.754 177.584 0.212 0.000 1.072 172 A CA 0.079 52.229 52.037 0.188 0.000 0.761 172 A CB -0.270 18.787 19.000 0.095 0.000 1.004 172 A HN 0.395 nan 8.150 nan 0.000 0.499 173 V N 4.053 124.105 119.914 0.230 0.000 2.427 173 V HA 0.260 4.380 4.120 -0.000 0.000 0.286 173 V C -0.116 176.099 176.094 0.202 0.000 1.034 173 V CA -0.618 61.796 62.300 0.190 0.000 0.893 173 V CB 1.414 33.308 31.823 0.118 0.000 0.982 173 V HN 0.793 nan 8.190 nan 0.000 0.452 174 L N 6.185 127.503 121.223 0.158 0.000 2.283 174 L HA 0.394 4.734 4.340 -0.000 0.000 0.287 174 L C 0.372 177.215 176.870 -0.044 0.000 1.073 174 L CA 0.386 55.216 54.840 -0.018 0.000 0.822 174 L CB 0.602 42.648 42.059 -0.021 0.000 1.186 174 L HN 0.714 nan 8.230 nan 0.000 0.436 175 Q N 2.064 121.812 119.800 -0.086 0.000 2.471 175 Q HA 0.144 4.484 4.340 -0.000 0.000 0.223 175 Q C 1.347 177.305 176.000 -0.069 0.000 1.045 175 Q CA 0.391 56.160 55.803 -0.056 0.000 0.956 175 Q CB 0.547 29.254 28.738 -0.052 0.000 1.249 175 Q HN 0.834 nan 8.270 nan 0.000 0.549 176 S N -0.247 115.425 115.700 -0.046 0.000 2.382 176 S HA -0.204 4.265 4.470 -0.000 0.000 0.228 176 S C 1.914 176.477 174.600 -0.062 0.000 1.027 176 S CA 1.522 59.696 58.200 -0.044 0.000 0.991 176 S CB -0.542 62.640 63.200 -0.029 0.000 0.823 176 S HN 0.689 nan 8.310 nan 0.000 0.469 177 S N 1.100 116.760 115.700 -0.067 0.000 2.442 177 S HA 0.245 4.714 4.470 -0.000 0.000 0.236 177 S C 1.800 176.329 174.600 -0.118 0.000 1.007 177 S CA 0.947 59.100 58.200 -0.077 0.000 0.965 177 S CB -1.061 62.102 63.200 -0.062 0.000 0.773 177 S HN 1.626 nan 8.310 nan 0.000 0.504 178 G N 0.155 108.865 108.800 -0.151 0.000 2.184 178 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.206 178 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.206 178 G C -0.169 174.556 174.900 -0.291 0.000 0.995 178 G CA -0.015 44.955 45.100 -0.217 0.000 0.651 178 G HN 0.501 nan 8.290 nan 0.000 0.511 179 L N 0.363 121.436 121.223 -0.250 0.000 2.331 179 L HA 0.711 5.051 4.340 -0.000 0.000 0.275 179 L C 0.741 177.374 176.870 -0.396 0.000 1.022 179 L CA -1.563 53.119 54.840 -0.262 0.000 0.812 179 L CB 0.906 42.894 42.059 -0.119 0.000 1.257 179 L HN 0.091 nan 8.230 nan 0.000 0.435 180 Y N 0.347 120.420 120.300 -0.378 0.000 2.282 180 Y HA 0.512 5.061 4.550 -0.000 0.000 0.335 180 Y C 0.678 176.314 175.900 -0.439 0.000 1.335 180 Y CA -0.236 57.566 58.100 -0.496 0.000 1.529 180 Y CB 1.189 39.189 38.460 -0.766 0.000 1.429 180 Y HN 0.494 nan 8.280 nan 0.000 0.563 181 S N 0.470 116.201 115.700 0.052 0.000 2.579 181 S HA 0.649 5.119 4.470 -0.000 0.000 0.290 181 S C -2.104 172.657 174.600 0.268 0.000 1.123 181 S CA -0.751 57.570 58.200 0.202 0.000 0.894 181 S CB 0.189 63.471 63.200 0.137 0.000 1.095 181 S HN 0.693 nan 8.310 nan 0.000 0.450 182 L N 0.921 122.335 121.223 0.319 0.000 2.568 182 L HA 0.973 5.313 4.340 -0.000 0.000 0.257 182 L C -0.772 176.274 176.870 0.293 0.000 1.024 182 L CA -0.554 54.463 54.840 0.296 0.000 0.854 182 L CB 1.553 43.789 42.059 0.296 0.000 1.460 182 L HN 0.401 nan 8.230 nan 0.000 0.409 183 S N 0.019 115.937 115.700 0.363 0.000 2.536 183 S HA 0.783 5.253 4.470 -0.000 0.000 0.298 183 S C -0.818 174.011 174.600 0.381 0.000 1.083 183 S CA -0.633 57.801 58.200 0.389 0.000 0.995 183 S CB 1.689 65.148 63.200 0.432 0.000 1.058 183 S HN 0.789 nan 8.310 nan 0.000 0.488 184 S N 2.234 118.134 115.700 0.333 0.000 2.718 184 S HA 0.586 5.056 4.470 -0.000 0.000 0.294 184 S C -0.532 174.325 174.600 0.428 0.000 1.157 184 S CA -0.633 57.762 58.200 0.325 0.000 1.121 184 S CB -0.352 63.067 63.200 0.364 0.000 1.015 184 S HN 0.626 nan 8.310 nan 0.000 0.479 185 V N 2.494 122.543 119.914 0.226 0.000 2.881 185 V HA 0.959 5.078 4.120 -0.000 0.000 0.316 185 V C -0.258 175.723 176.094 -0.189 0.000 1.070 185 V CA -0.809 61.545 62.300 0.091 0.000 0.976 185 V CB 1.645 33.590 31.823 0.202 0.000 1.038 185 V HN 0.632 nan 8.190 nan 0.000 0.446 186 V N 2.631 122.299 119.914 -0.410 0.000 2.610 186 V HA 0.519 4.639 4.120 -0.000 0.000 0.288 186 V C 0.036 175.887 176.094 -0.405 0.000 1.055 186 V CA 0.470 62.467 62.300 -0.505 0.000 0.902 186 V CB 1.821 33.110 31.823 -0.890 0.000 1.030 186 V HN 1.395 nan 8.190 nan 0.000 0.448 187 T N 4.383 118.806 114.554 -0.217 0.000 2.884 187 T HA 0.681 5.031 4.350 -0.000 0.000 0.298 187 T C -0.065 174.516 174.700 -0.198 0.000 0.998 187 T CA 0.146 62.143 62.100 -0.171 0.000 1.124 187 T CB 1.319 70.149 68.868 -0.063 0.000 0.931 187 T HN 1.729 nan 8.240 nan 0.000 0.531 188 V N -0.913 118.877 119.914 -0.207 0.000 3.114 188 V HA 0.725 4.845 4.120 -0.000 0.000 0.308 188 V C -3.286 172.754 176.094 -0.090 0.000 1.168 188 V CA -3.411 58.792 62.300 -0.161 0.000 1.015 188 V CB 1.761 33.426 31.823 -0.262 0.000 1.050 188 V HN 0.596 nan 8.190 nan 0.000 0.433 189 P HA 0.156 nan 4.420 nan 0.000 0.262 189 P C 1.156 178.457 177.300 0.002 0.000 1.199 189 P CA 0.744 63.840 63.100 -0.008 0.000 0.763 189 P CB 0.868 32.575 31.700 0.013 0.000 0.790 190 S N 1.873 117.569 115.700 -0.007 0.000 2.413 190 S HA -0.273 4.197 4.470 -0.000 0.000 0.237 190 S C 2.015 176.633 174.600 0.029 0.000 1.044 190 S CA 1.850 60.052 58.200 0.003 0.000 1.024 190 S CB -1.140 62.061 63.200 0.001 0.000 0.829 190 S HN 0.508 nan 8.310 nan 0.000 0.475 191 S N 1.299 117.018 115.700 0.032 0.000 2.387 191 S HA -0.038 4.432 4.470 -0.000 0.000 0.226 191 S C 1.980 176.618 174.600 0.063 0.000 1.026 191 S CA 1.158 59.382 58.200 0.040 0.000 0.972 191 S CB -0.793 62.425 63.200 0.029 0.000 0.814 191 S HN 0.556 nan 8.310 nan 0.000 0.477 192 S N 1.334 117.084 115.700 0.084 0.000 2.419 192 S HA 0.071 4.540 4.470 -0.000 0.000 0.235 192 S C 0.744 175.466 174.600 0.205 0.000 1.019 192 S CA 0.473 58.754 58.200 0.134 0.000 0.982 192 S CB -0.564 62.745 63.200 0.181 0.000 0.789 192 S HN 0.492 nan 8.310 nan 0.000 0.490 193 L N 0.569 121.918 121.223 0.210 0.000 2.506 193 L HA 0.214 4.554 4.340 -0.000 0.000 0.281 193 L C 1.788 178.749 176.870 0.151 0.000 1.228 193 L CA 0.479 55.472 54.840 0.256 0.000 0.850 193 L CB -0.213 41.930 42.059 0.140 0.000 1.110 193 L HN 0.437 nan 8.230 nan 0.000 0.496 194 G N 0.999 109.884 108.800 0.141 0.000 3.444 194 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.222 194 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.222 194 G C 1.020 175.937 174.900 0.027 0.000 1.358 194 G CA 0.833 45.975 45.100 0.071 0.000 0.880 194 G HN 0.711 nan 8.290 nan 0.000 0.555 195 T N -1.059 113.509 114.554 0.023 0.000 2.701 195 T HA 0.210 4.560 4.350 -0.000 0.000 0.263 195 T C 1.199 175.858 174.700 -0.069 0.000 1.040 195 T CA 1.989 64.083 62.100 -0.010 0.000 1.147 195 T CB -0.067 68.805 68.868 0.006 0.000 0.865 195 T HN 0.567 nan 8.240 nan 0.000 0.426 196 Q N 1.537 121.256 119.800 -0.134 0.000 2.278 196 Q HA 0.529 4.869 4.340 -0.000 0.000 0.257 196 Q C -0.235 175.391 176.000 -0.622 0.000 0.928 196 Q CA -0.190 55.420 55.803 -0.321 0.000 0.932 196 Q CB 1.747 30.286 28.738 -0.330 0.000 1.221 196 Q HN 0.332 nan 8.270 nan 0.000 0.434 197 T N 1.987 116.284 114.554 -0.428 0.000 2.918 197 T HA 0.338 4.688 4.350 -0.000 0.000 0.302 197 T C -1.245 173.157 174.700 -0.496 0.000 1.045 197 T CA -0.006 61.890 62.100 -0.341 0.000 1.114 197 T CB 0.271 69.067 68.868 -0.121 0.000 0.965 197 T HN 0.388 nan 8.240 nan 0.000 0.540 198 Y N 4.058 124.455 120.300 0.161 0.000 2.327 198 Y HA 0.590 5.140 4.550 -0.000 0.000 0.325 198 Y C -0.024 176.075 175.900 0.331 0.000 0.999 198 Y CA -1.010 57.279 58.100 0.314 0.000 1.195 198 Y CB 1.241 39.898 38.460 0.328 0.000 1.132 198 Y HN 0.590 nan 8.280 nan 0.000 0.455 199 I N 4.692 125.458 120.570 0.327 0.000 2.468 199 I HA 0.520 4.689 4.170 -0.000 0.000 0.285 199 I C -0.159 175.745 176.117 -0.355 0.000 1.039 199 I CA -0.723 60.577 61.300 0.000 0.000 1.074 199 I CB 0.396 38.390 38.000 -0.010 0.000 1.228 199 I HN 0.845 nan 8.210 nan 0.000 0.436 200 c N 4.037 122.122 118.600 -0.860 0.000 2.580 200 c HA 0.543 5.113 4.570 -0.000 0.000 0.371 200 c C 0.015 173.783 174.090 -0.537 0.000 1.308 200 c CA -0.388 55.232 56.329 -1.180 0.000 2.428 200 c CB -0.062 41.637 42.510 -1.352 0.000 2.529 200 c HN 0.855 nan 8.230 nan 0.000 0.657 201 N N 0.608 119.046 118.700 -0.437 0.000 2.716 201 N HA 0.464 5.203 4.740 -0.000 0.000 0.253 201 N C -1.012 174.377 175.510 -0.202 0.000 1.170 201 N CA -0.411 52.493 53.050 -0.244 0.000 0.807 201 N CB 1.475 39.862 38.487 -0.167 0.000 1.183 201 N HN 0.629 nan 8.380 nan 0.000 0.524 202 V N 1.568 121.368 119.914 -0.190 0.000 2.583 202 V HA 0.287 4.406 4.120 -0.000 0.000 0.287 202 V C 0.324 176.348 176.094 -0.117 0.000 1.051 202 V CA -0.461 61.746 62.300 -0.155 0.000 1.010 202 V CB 1.015 32.743 31.823 -0.160 0.000 0.988 202 V HN 0.730 nan 8.190 nan 0.000 0.478 203 N N 2.427 121.065 118.700 -0.103 0.000 2.500 203 N HA 0.213 4.953 4.740 -0.000 0.000 0.291 203 N C -1.392 174.086 175.510 -0.053 0.000 1.092 203 N CA -0.560 52.447 53.050 -0.073 0.000 0.890 203 N CB 1.213 39.654 38.487 -0.076 0.000 1.466 203 N HN 0.914 nan 8.380 nan 0.000 0.507 204 H N 3.828 122.811 119.070 -0.145 0.000 2.718 204 H HA 0.178 4.734 4.556 -0.000 0.000 0.295 204 H C 0.152 175.426 175.328 -0.090 0.000 1.051 204 H CA -0.389 55.566 56.048 -0.154 0.000 1.260 204 H CB 1.183 30.841 29.762 -0.174 0.000 1.403 204 H HN 0.579 nan 8.280 nan 0.000 0.488 205 K N 4.057 124.292 120.400 -0.275 0.000 2.032 205 K HA -0.055 4.265 4.320 -0.000 0.000 0.209 205 K C -1.182 175.295 176.600 -0.204 0.000 1.048 205 K CA 1.099 57.268 56.287 -0.197 0.000 0.927 205 K CB -1.323 31.075 32.500 -0.170 0.000 0.712 205 K HN 0.431 nan 8.250 nan 0.000 0.441 206 P HA -0.196 nan 4.420 nan 0.000 0.215 206 P C 0.962 178.264 177.300 0.002 0.000 1.163 206 P CA 1.948 64.932 63.100 -0.193 0.000 0.894 206 P CB -0.063 31.467 31.700 -0.283 0.000 0.791 207 S N -2.620 113.175 115.700 0.160 0.000 2.614 207 S HA 0.129 4.599 4.470 -0.000 0.000 0.230 207 S C 0.519 175.191 174.600 0.121 0.000 0.952 207 S CA -0.166 58.159 58.200 0.208 0.000 0.949 207 S CB -1.568 61.814 63.200 0.304 0.000 0.786 207 S HN 0.146 nan 8.310 nan 0.000 0.478 208 N N 0.703 119.439 118.700 0.059 0.000 2.678 208 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 208 N C -0.856 174.672 175.510 0.030 0.000 1.119 208 N CA 0.976 54.040 53.050 0.023 0.000 0.718 208 N CB -1.523 36.973 38.487 0.015 0.000 1.060 208 N HN 0.444 nan 8.380 nan 0.000 0.552 209 T N 0.974 115.566 114.554 0.062 0.000 2.889 209 T HA 0.360 4.710 4.350 -0.000 0.000 0.291 209 T C 0.208 174.908 174.700 0.001 0.000 0.995 209 T CA -0.086 62.032 62.100 0.029 0.000 1.092 209 T CB 1.406 70.291 68.868 0.027 0.000 0.954 209 T HN -0.004 nan 8.240 nan 0.000 0.506 210 K N 2.281 122.665 120.400 -0.027 0.000 2.615 210 K HA 0.522 4.842 4.320 -0.000 0.000 0.249 210 K C -1.592 174.972 176.600 -0.060 0.000 0.977 210 K CA -0.616 55.643 56.287 -0.047 0.000 0.833 210 K CB 2.456 34.931 32.500 -0.041 0.000 1.208 210 K HN 0.442 nan 8.250 nan 0.000 0.443 211 V N 1.656 121.520 119.914 -0.083 0.000 2.686 211 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 211 V C -1.726 174.299 176.094 -0.116 0.000 1.065 211 V CA -0.594 61.650 62.300 -0.093 0.000 0.894 211 V CB 2.029 33.791 31.823 -0.103 0.000 1.004 211 V HN 0.594 nan 8.190 nan 0.000 0.424 212 D N 4.691 125.030 120.400 -0.103 0.000 2.473 212 D HA 0.428 5.068 4.640 -0.000 0.000 0.226 212 D C -0.522 175.713 176.300 -0.109 0.000 1.089 212 D CA -0.023 53.906 54.000 -0.118 0.000 0.883 212 D CB 1.411 42.157 40.800 -0.091 0.000 1.029 212 D HN 0.540 nan 8.370 nan 0.000 0.517 213 K N 1.868 122.183 120.400 -0.142 0.000 2.253 213 K HA 0.203 4.523 4.320 -0.000 0.000 0.277 213 K C -0.348 176.201 176.600 -0.085 0.000 1.053 213 K CA -0.700 55.525 56.287 -0.102 0.000 0.892 213 K CB 0.619 33.054 32.500 -0.108 0.000 1.102 213 K HN 0.098 nan 8.250 nan 0.000 0.469 214 K N 3.666 124.054 120.400 -0.019 0.000 2.258 214 K HA 0.250 4.570 4.320 -0.000 0.000 0.284 214 K C -1.056 175.601 176.600 0.095 0.000 1.051 214 K CA -0.660 55.650 56.287 0.039 0.000 0.923 214 K CB 0.791 33.314 32.500 0.037 0.000 1.046 214 K HN 0.323 nan 8.250 nan 0.000 0.474 215 V N 4.481 124.506 119.914 0.185 0.000 2.350 215 V HA 0.205 4.325 4.120 -0.000 0.000 0.276 215 V C -0.430 175.790 176.094 0.210 0.000 1.028 215 V CA -0.762 61.666 62.300 0.213 0.000 0.860 215 V CB 1.000 33.006 31.823 0.305 0.000 0.990 215 V HN 0.827 nan 8.190 nan 0.000 0.453 216 E N 6.876 127.165 120.200 0.149 0.000 2.227 216 E HA 0.313 4.663 4.350 -0.000 0.000 0.282 216 E C -2.445 174.222 176.600 0.112 0.000 1.015 216 E CA -1.946 54.530 56.400 0.127 0.000 0.823 216 E CB 1.294 31.049 29.700 0.092 0.000 1.081 216 E HN 0.492 nan 8.360 nan 0.000 0.396 217 P HA 0.010 nan 4.420 nan 0.000 0.265 217 P C -1.066 176.272 177.300 0.064 0.000 1.222 217 P CA 0.028 63.178 63.100 0.083 0.000 0.767 217 P CB 0.452 32.204 31.700 0.086 0.000 0.801 218 K N 2.307 122.740 120.400 0.055 0.000 2.652 218 K HA 0.131 4.451 4.320 -0.000 0.000 0.249 218 K C 1.032 177.653 176.600 0.036 0.000 0.986 218 K CA -0.510 55.805 56.287 0.046 0.000 0.867 218 K CB 1.732 34.262 32.500 0.050 0.000 1.201 218 K HN 0.355 nan 8.250 nan 0.000 0.450 219 S N 1.435 117.153 115.700 0.029 0.000 2.359 219 S HA -0.125 4.344 4.470 -0.000 0.000 0.223 219 S C 0.990 175.603 174.600 0.022 0.000 1.039 219 S CA 1.051 59.264 58.200 0.023 0.000 1.042 219 S CB 0.045 63.257 63.200 0.019 0.000 0.915 219 S HN 0.665 nan 8.310 nan 0.000 0.439 220 C N 0.000 119.314 119.300 0.023 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.031 59.018 0.021 0.000 1.963 220 C CB 0.000 27.751 27.740 0.018 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568