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 3g5x_1_C DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHSSQDIN SNIGWLQQKP GKSFKGLIYH DATA SEQUENCE GTNLDDEVPS RFSGSGSGAD YSLTISSLES EDFADYYcVQ YAQFPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.821 40.800 0.034 0.000 0.688 2 I N 1.449 122.018 120.570 -0.001 0.000 2.598 2 I HA 0.082 4.252 4.170 -0.000 0.000 0.284 2 I C 0.148 176.255 176.117 -0.017 0.000 1.140 2 I CA -0.254 61.031 61.300 -0.026 0.000 1.420 2 I CB 0.304 38.268 38.000 -0.060 0.000 1.387 2 I HN 0.214 nan 8.210 nan 0.000 0.553 3 L N 8.657 129.872 121.223 -0.013 0.000 2.289 3 L HA 0.435 4.775 4.340 -0.000 0.000 0.285 3 L C -0.454 176.412 176.870 -0.006 0.000 1.049 3 L CA -0.053 54.794 54.840 0.011 0.000 0.804 3 L CB 1.011 43.089 42.059 0.032 0.000 1.195 3 L HN 0.447 nan 8.230 nan 0.000 0.428 4 M N 4.492 124.101 119.600 0.016 0.000 2.072 4 M HA 0.355 4.834 4.480 -0.000 0.000 0.331 4 M C -0.508 175.833 176.300 0.070 0.000 1.004 4 M CA -0.222 55.084 55.300 0.009 0.000 0.952 4 M CB 0.865 33.453 32.600 -0.019 0.000 1.511 4 M HN 0.549 nan 8.290 nan 0.000 0.422 5 T N 3.307 117.920 114.554 0.099 0.000 2.743 5 T HA 0.425 4.775 4.350 -0.000 0.000 0.292 5 T C -0.104 174.686 174.700 0.150 0.000 0.972 5 T CA -0.446 61.735 62.100 0.134 0.000 0.967 5 T CB 1.250 70.219 68.868 0.168 0.000 0.926 5 T HN 0.546 nan 8.240 nan 0.000 0.459 6 Q N 2.201 122.085 119.800 0.140 0.000 2.316 6 Q HA 0.593 4.933 4.340 -0.000 0.000 0.264 6 Q C -0.973 175.110 176.000 0.138 0.000 0.987 6 Q CA -0.578 55.324 55.803 0.165 0.000 0.852 6 Q CB 1.237 30.079 28.738 0.175 0.000 1.287 6 Q HN 0.634 nan 8.270 nan 0.000 0.448 7 S N 4.981 120.768 115.700 0.146 0.000 2.594 7 S HA 0.683 5.153 4.470 -0.000 0.000 0.296 7 S C -2.732 171.917 174.600 0.082 0.000 1.124 7 S CA -1.366 56.892 58.200 0.097 0.000 1.011 7 S CB 1.483 64.736 63.200 0.087 0.000 1.016 7 S HN 0.551 nan 8.310 nan 0.000 0.485 8 P HA 0.337 nan 4.420 nan 0.000 0.283 8 P C 0.615 177.940 177.300 0.043 0.000 1.278 8 P CA -0.614 62.509 63.100 0.040 0.000 0.834 8 P CB 1.222 32.934 31.700 0.019 0.000 1.150 9 S N -0.776 114.941 115.700 0.029 0.000 2.453 9 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 9 S C 0.925 175.531 174.600 0.011 0.000 1.005 9 S CA 0.812 59.025 58.200 0.022 0.000 0.949 9 S CB -0.616 62.591 63.200 0.010 0.000 0.774 9 S HN 0.746 nan 8.310 nan 0.000 0.510 10 S N -0.337 115.368 115.700 0.008 0.000 2.625 10 S HA 0.725 5.195 4.470 -0.000 0.000 0.271 10 S C -1.253 173.363 174.600 0.026 0.000 1.161 10 S CA -0.916 57.294 58.200 0.017 0.000 0.820 10 S CB 1.694 64.887 63.200 -0.011 0.000 1.137 10 S HN 0.408 nan 8.310 nan 0.000 0.470 11 M N 2.176 121.809 119.600 0.055 0.000 2.325 11 M HA 0.405 4.885 4.480 -0.000 0.000 0.285 11 M C -1.724 174.649 176.300 0.122 0.000 1.119 11 M CA -0.187 55.150 55.300 0.062 0.000 0.959 11 M CB 2.159 34.781 32.600 0.036 0.000 1.737 11 M HN 0.694 nan 8.290 nan 0.000 0.486 12 S N 3.707 119.484 115.700 0.129 0.000 2.422 12 S HA 0.770 5.240 4.470 -0.000 0.000 0.308 12 S C -0.798 173.922 174.600 0.200 0.000 1.097 12 S CA -0.596 57.731 58.200 0.212 0.000 1.099 12 S CB 0.633 63.974 63.200 0.235 0.000 0.976 12 S HN 0.499 nan 8.310 nan 0.000 0.471 13 V N 1.591 121.664 119.914 0.266 0.000 3.160 13 V HA 0.812 4.931 4.120 -0.000 0.000 0.310 13 V C -0.191 176.082 176.094 0.299 0.000 1.181 13 V CA -0.898 61.523 62.300 0.202 0.000 1.047 13 V CB 1.864 33.734 31.823 0.078 0.000 1.068 13 V HN 0.581 nan 8.190 nan 0.000 0.441 14 S N 0.786 116.603 115.700 0.195 0.000 2.607 14 S HA 0.751 5.221 4.470 -0.000 0.000 0.303 14 S C -0.395 174.313 174.600 0.179 0.000 1.086 14 S CA -0.737 57.590 58.200 0.211 0.000 0.995 14 S CB 1.497 64.757 63.200 0.101 0.000 1.084 14 S HN 0.722 nan 8.310 nan 0.000 0.507 15 L N 2.125 123.481 121.223 0.220 0.000 2.593 15 L HA 0.205 4.544 4.340 -0.000 0.000 0.287 15 L C 1.593 178.484 176.870 0.036 0.000 1.243 15 L CA 1.081 55.996 54.840 0.125 0.000 0.890 15 L CB -0.423 41.715 42.059 0.132 0.000 1.134 15 L HN 1.108 nan 8.230 nan 0.000 0.502 16 G N 1.179 109.971 108.800 -0.014 0.000 2.258 16 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.233 16 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.233 16 G C 0.193 175.060 174.900 -0.056 0.000 1.006 16 G CA -0.072 45.008 45.100 -0.033 0.000 0.620 16 G HN 0.605 nan 8.290 nan 0.000 0.511 17 D N 1.043 121.407 120.400 -0.059 0.000 2.361 17 D HA 0.514 5.154 4.640 -0.000 0.000 0.239 17 D C 0.476 176.703 176.300 -0.122 0.000 1.200 17 D CA 0.743 54.700 54.000 -0.072 0.000 0.915 17 D CB 0.750 41.518 40.800 -0.054 0.000 1.170 17 D HN 0.098 nan 8.370 nan 0.000 0.444 18 T N 0.316 114.800 114.554 -0.118 0.000 2.794 18 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 18 T C -0.252 174.353 174.700 -0.159 0.000 0.987 18 T CA -0.700 61.308 62.100 -0.152 0.000 0.993 18 T CB 1.128 69.921 68.868 -0.126 0.000 0.939 18 T HN 0.220 nan 8.240 nan 0.000 0.449 19 V N 1.522 121.306 119.914 -0.216 0.000 2.715 19 V HA 0.975 5.095 4.120 -0.000 0.000 0.310 19 V C -0.432 175.525 176.094 -0.229 0.000 1.054 19 V CA -0.681 61.491 62.300 -0.212 0.000 0.928 19 V CB 2.000 33.672 31.823 -0.252 0.000 1.007 19 V HN 0.845 nan 8.190 nan 0.000 0.437 20 S N 4.986 120.575 115.700 -0.185 0.000 2.547 20 S HA 0.811 5.281 4.470 -0.000 0.000 0.281 20 S C -1.119 173.384 174.600 -0.162 0.000 1.118 20 S CA -0.671 57.417 58.200 -0.188 0.000 0.947 20 S CB 1.293 64.413 63.200 -0.133 0.000 1.053 20 S HN 0.882 nan 8.310 nan 0.000 0.482 21 I N 3.423 123.866 120.570 -0.211 0.000 2.545 21 I HA 0.484 4.653 4.170 -0.000 0.000 0.292 21 I C -0.049 176.049 176.117 -0.032 0.000 1.040 21 I CA -0.514 60.709 61.300 -0.128 0.000 1.068 21 I CB 2.700 40.581 38.000 -0.198 0.000 1.251 21 I HN 0.854 nan 8.210 nan 0.000 0.424 22 T N 1.547 116.190 114.554 0.149 0.000 2.924 22 T HA 0.639 4.989 4.350 -0.000 0.000 0.291 22 T C -0.915 174.037 174.700 0.420 0.000 1.045 22 T CA -0.661 61.609 62.100 0.284 0.000 1.015 22 T CB 1.722 70.687 68.868 0.163 0.000 1.103 22 T HN 0.568 nan 8.240 nan 0.000 0.496 23 c N 2.006 120.884 118.600 0.465 0.000 2.441 23 c HA 0.692 5.261 4.570 -0.000 0.000 0.318 23 c C -0.774 173.493 174.090 0.295 0.000 1.222 23 c CA -0.530 55.986 56.329 0.312 0.000 1.474 23 c CB 0.329 42.907 42.510 0.114 0.000 2.125 23 c HN 1.130 nan 8.230 nan 0.000 0.479 24 H N 1.892 121.039 119.070 0.128 0.000 2.476 24 H HA 0.574 5.130 4.556 -0.000 0.000 0.328 24 H C 0.097 175.468 175.328 0.071 0.000 1.073 24 H CA 0.136 56.245 56.048 0.101 0.000 1.229 24 H CB 1.255 31.059 29.762 0.070 0.000 1.432 24 H HN 0.697 nan 8.280 nan 0.000 0.477 25 S N 2.483 117.921 115.700 -0.436 0.000 2.578 25 S HA 0.150 4.620 4.470 -0.000 0.000 0.283 25 S C 1.064 175.332 174.600 -0.552 0.000 1.195 25 S CA -0.243 57.732 58.200 -0.376 0.000 1.050 25 S CB 1.321 64.398 63.200 -0.205 0.000 1.012 25 S HN 0.733 nan 8.310 nan 0.000 0.511 26 S N 0.603 116.158 115.700 -0.242 0.000 2.595 26 S HA 0.053 4.522 4.470 -0.000 0.000 0.235 26 S C 0.370 174.924 174.600 -0.077 0.000 0.974 26 S CA 0.135 58.272 58.200 -0.106 0.000 0.942 26 S CB -0.686 62.502 63.200 -0.019 0.000 0.766 26 S HN 0.866 nan 8.310 nan 0.000 0.536 27 Q N -0.446 119.285 119.800 -0.116 0.000 2.647 27 Q HA 0.244 4.584 4.340 -0.000 0.000 0.283 27 Q C -2.273 173.690 176.000 -0.061 0.000 0.943 27 Q CA -0.747 55.022 55.803 -0.058 0.000 0.813 27 Q CB 1.079 29.790 28.738 -0.046 0.000 1.477 27 Q HN 0.163 nan 8.270 nan 0.000 0.393 28 D N 1.900 122.284 120.400 -0.027 0.000 2.389 28 D HA 0.229 4.868 4.640 -0.000 0.000 0.247 28 D C 0.550 176.836 176.300 -0.023 0.000 1.128 28 D CA 0.459 54.457 54.000 -0.004 0.000 0.884 28 D CB 0.649 41.454 40.800 0.008 0.000 1.194 28 D HN 0.482 nan 8.370 nan 0.000 0.441 29 I N -1.067 119.500 120.570 -0.005 0.000 4.225 29 I HA 0.296 4.466 4.170 -0.000 0.000 0.327 29 I C 0.234 176.286 176.117 -0.108 0.000 1.422 29 I CA -0.483 60.752 61.300 -0.109 0.000 1.150 29 I CB -0.033 37.830 38.000 -0.227 0.000 1.192 29 I HN 0.100 nan 8.210 nan 0.000 0.440 30 N N 2.362 121.077 118.700 0.025 0.000 2.699 30 N HA -0.277 4.462 4.740 -0.000 0.000 0.256 30 N C 0.499 176.033 175.510 0.040 0.000 0.993 30 N CA 1.065 54.146 53.050 0.052 0.000 0.759 30 N CB -1.038 37.456 38.487 0.012 0.000 0.906 30 N HN 0.614 nan 8.380 nan 0.000 0.541 31 S N -1.928 113.829 115.700 0.095 0.000 3.127 31 S HA -0.289 4.180 4.470 -0.000 0.000 0.281 31 S C -0.059 174.347 174.600 -0.325 0.000 1.293 31 S CA 1.153 59.364 58.200 0.018 0.000 1.156 31 S CB -1.568 61.837 63.200 0.341 0.000 1.389 31 S HN 0.817 nan 8.310 nan 0.000 0.672 32 N N 1.121 119.478 118.700 -0.572 0.000 3.124 32 N HA 0.573 5.313 4.740 -0.000 0.000 0.284 32 N C -0.498 174.245 175.510 -1.278 0.000 1.209 32 N CA 0.151 52.550 53.050 -1.085 0.000 1.149 32 N CB 0.431 38.308 38.487 -1.016 0.000 1.434 32 N HN 0.569 nan 8.380 nan 0.000 0.529 33 I N -0.246 119.786 120.570 -0.897 0.000 2.752 33 I HA 0.655 4.825 4.170 -0.000 0.000 0.295 33 I C -0.750 175.205 176.117 -0.271 0.000 1.219 33 I CA -0.674 60.238 61.300 -0.646 0.000 1.030 33 I CB 1.676 39.183 38.000 -0.823 0.000 1.259 33 I HN 0.306 nan 8.210 nan 0.000 0.423 34 G N 4.471 113.140 108.800 -0.219 0.000 2.730 34 G HA2 0.645 4.604 3.960 -0.000 0.000 0.289 34 G HA3 0.645 4.604 3.960 -0.000 0.000 0.289 34 G C -2.584 172.188 174.900 -0.213 0.000 1.341 34 G CA -0.603 44.475 45.100 -0.037 0.000 0.932 34 G HN 0.604 nan 8.290 nan 0.000 0.481 35 W N -0.203 121.173 121.300 0.127 0.000 2.785 35 W HA 0.676 5.336 4.660 -0.000 0.000 0.333 35 W C -0.569 176.078 176.519 0.213 0.000 1.062 35 W CA -0.639 56.816 57.345 0.184 0.000 1.233 35 W CB 2.183 31.750 29.460 0.179 0.000 1.413 35 W HN 0.221 nan 8.180 nan 0.000 0.489 36 L N 2.378 123.926 121.223 0.541 0.000 2.362 36 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 36 L C -0.289 176.827 176.870 0.409 0.000 1.002 36 L CA -1.176 53.943 54.840 0.464 0.000 0.818 36 L CB 1.975 44.358 42.059 0.540 0.000 1.298 36 L HN 0.367 nan 8.230 nan 0.000 0.420 37 Q N 2.799 122.703 119.800 0.173 0.000 2.316 37 Q HA 0.331 4.670 4.340 -0.000 0.000 0.264 37 Q C -1.271 174.561 176.000 -0.280 0.000 0.987 37 Q CA -0.555 55.127 55.803 -0.201 0.000 0.852 37 Q CB 2.091 30.687 28.738 -0.237 0.000 1.287 37 Q HN 0.609 nan 8.270 nan 0.000 0.448 38 Q N 4.381 123.908 119.800 -0.455 0.000 2.363 38 Q HA 0.288 4.627 4.340 -0.000 0.000 0.265 38 Q C -1.108 174.671 176.000 -0.369 0.000 1.032 38 Q CA -0.512 54.902 55.803 -0.648 0.000 0.746 38 Q CB 1.116 29.250 28.738 -1.007 0.000 1.237 38 Q HN 0.481 nan 8.270 nan 0.000 0.475 39 K N 3.893 124.136 120.400 -0.262 0.000 2.258 39 K HA 0.259 4.579 4.320 -0.000 0.000 0.264 39 K C -2.271 174.267 176.600 -0.103 0.000 1.007 39 K CA -1.488 54.718 56.287 -0.136 0.000 0.941 39 K CB 0.552 33.008 32.500 -0.073 0.000 0.966 39 K HN 0.502 nan 8.250 nan 0.000 0.480 40 P HA -0.041 nan 4.420 nan 0.000 0.271 40 P C 0.552 177.840 177.300 -0.020 0.000 1.220 40 P CA 0.497 63.586 63.100 -0.020 0.000 0.768 40 P CB 0.696 32.403 31.700 0.011 0.000 0.848 41 G N 2.011 110.801 108.800 -0.017 0.000 2.284 41 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.261 41 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.261 41 G C 0.407 175.294 174.900 -0.022 0.000 0.997 41 G CA 0.606 45.699 45.100 -0.010 0.000 0.621 41 G HN 0.553 nan 8.290 nan 0.000 0.534 42 K N 0.328 120.697 120.400 -0.053 0.000 2.502 42 K HA 0.829 5.149 4.320 -0.000 0.000 0.252 42 K C 0.818 177.366 176.600 -0.087 0.000 1.043 42 K CA -0.161 56.090 56.287 -0.059 0.000 0.999 42 K CB 0.829 33.291 32.500 -0.064 0.000 1.343 42 K HN 0.155 nan 8.250 nan 0.000 0.513 43 S N -0.843 114.827 115.700 -0.050 0.000 2.694 43 S HA 0.559 5.029 4.470 -0.000 0.000 0.278 43 S C -0.578 173.961 174.600 -0.102 0.000 1.152 43 S CA -0.572 57.639 58.200 0.019 0.000 1.010 43 S CB 0.098 63.353 63.200 0.093 0.000 1.104 43 S HN 0.229 nan 8.310 nan 0.000 0.547 44 F N 1.461 121.405 119.950 -0.010 0.000 2.380 44 F HA 0.587 5.114 4.527 -0.000 0.000 0.321 44 F C 0.567 176.365 175.800 -0.002 0.000 1.103 44 F CA -0.369 57.630 58.000 -0.002 0.000 1.067 44 F CB 0.913 39.911 39.000 -0.002 0.000 1.265 44 F HN 0.346 nan 8.300 nan 0.000 0.517 45 K N 0.263 120.777 120.400 0.191 0.000 2.535 45 K HA 0.546 4.866 4.320 -0.000 0.000 0.251 45 K C -0.693 175.983 176.600 0.127 0.000 0.942 45 K CA -0.641 55.706 56.287 0.101 0.000 0.798 45 K CB 1.679 34.188 32.500 0.014 0.000 1.267 45 K HN 0.807 nan 8.250 nan 0.000 0.434 46 G N 3.619 112.481 108.800 0.103 0.000 2.403 46 G HA2 0.311 4.271 3.960 -0.000 0.000 0.259 46 G HA3 0.311 4.271 3.960 -0.000 0.000 0.259 46 G C 0.416 175.369 174.900 0.088 0.000 1.244 46 G CA -0.478 44.691 45.100 0.114 0.000 0.849 46 G HN 0.611 nan 8.290 nan 0.000 0.532 47 L N 2.048 123.348 121.223 0.129 0.000 2.349 47 L HA 0.410 4.749 4.340 -0.000 0.000 0.200 47 L C 0.470 177.427 176.870 0.146 0.000 1.064 47 L CA 0.435 55.309 54.840 0.056 0.000 0.821 47 L CB 0.006 42.050 42.059 -0.026 0.000 1.027 47 L HN 0.314 nan 8.230 nan 0.000 0.476 48 I N -0.488 120.234 120.570 0.252 0.000 2.686 48 I HA 0.298 4.468 4.170 -0.000 0.000 0.295 48 I C -1.365 174.936 176.117 0.308 0.000 1.114 48 I CA -0.594 60.860 61.300 0.255 0.000 1.038 48 I CB 2.231 40.436 38.000 0.342 0.000 1.238 48 I HN 0.013 nan 8.210 nan 0.000 0.420 49 Y N 1.605 121.997 120.300 0.153 0.000 2.581 49 Y HA 0.534 5.084 4.550 -0.000 0.000 0.345 49 Y C 0.542 176.574 175.900 0.221 0.000 1.036 49 Y CA -1.384 56.802 58.100 0.144 0.000 1.042 49 Y CB 0.753 39.249 38.460 0.060 0.000 1.289 49 Y HN 0.756 nan 8.280 nan 0.000 0.471 50 H N 1.194 120.357 119.070 0.155 0.000 2.791 50 H HA -0.167 4.389 4.556 -0.000 0.000 0.302 50 H C 1.375 176.668 175.328 -0.059 0.000 1.198 50 H CA 1.100 57.151 56.048 0.006 0.000 1.145 50 H CB -0.882 28.885 29.762 0.008 0.000 1.385 50 H HN 1.629 nan 8.280 nan 0.000 0.409 51 G N -1.492 107.372 108.800 0.107 0.000 2.377 51 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.250 51 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.250 51 G C 0.932 175.952 174.900 0.199 0.000 1.039 51 G CA 1.170 46.369 45.100 0.165 0.000 0.625 51 G HN 0.787 nan 8.290 nan 0.000 0.526 52 T N -0.502 114.091 114.554 0.065 0.000 3.191 52 T HA 0.231 4.580 4.350 -0.000 0.000 0.285 52 T C -0.018 174.625 174.700 -0.095 0.000 0.887 52 T CA 0.672 62.778 62.100 0.010 0.000 0.881 52 T CB -0.088 68.780 68.868 0.001 0.000 1.217 52 T HN 0.284 nan 8.240 nan 0.000 0.591 53 N N 2.257 120.792 118.700 -0.274 0.000 2.434 53 N HA 0.452 5.191 4.740 -0.000 0.000 0.272 53 N C -0.798 174.514 175.510 -0.331 0.000 1.040 53 N CA -0.325 52.458 53.050 -0.444 0.000 0.956 53 N CB 1.375 39.283 38.487 -0.966 0.000 1.108 53 N HN 0.218 nan 8.380 nan 0.000 0.481 54 L N 1.981 123.161 121.223 -0.072 0.000 2.397 54 L HA 0.150 4.490 4.340 -0.000 0.000 0.271 54 L C 1.068 178.067 176.870 0.216 0.000 1.148 54 L CA 0.213 55.096 54.840 0.071 0.000 0.825 54 L CB 0.346 42.450 42.059 0.074 0.000 1.117 54 L HN 0.372 nan 8.230 nan 0.000 0.456 55 D N 1.025 121.568 120.400 0.238 0.000 2.398 55 D HA 0.058 4.697 4.640 -0.000 0.000 0.247 55 D C -0.536 175.836 176.300 0.120 0.000 1.227 55 D CA -0.364 53.768 54.000 0.221 0.000 0.980 55 D CB 0.645 41.532 40.800 0.144 0.000 1.106 55 D HN 0.434 nan 8.370 nan 0.000 0.493 56 D N 0.418 120.868 120.400 0.083 0.000 2.423 56 D HA 0.021 4.660 4.640 -0.000 0.000 0.238 56 D C 0.596 176.920 176.300 0.041 0.000 1.142 56 D CA 0.682 54.715 54.000 0.056 0.000 0.884 56 D CB 0.518 41.339 40.800 0.036 0.000 1.199 56 D HN 0.393 nan 8.370 nan 0.000 0.438 57 E N -1.337 118.886 120.200 0.038 0.000 3.413 57 E HA -0.148 4.202 4.350 -0.000 0.000 0.300 57 E C -1.203 175.411 176.600 0.023 0.000 0.891 57 E CA 0.277 56.694 56.400 0.029 0.000 1.050 57 E CB -0.727 28.985 29.700 0.020 0.000 1.534 57 E HN 0.135 nan 8.360 nan 0.000 0.436 58 V N 1.080 121.013 119.914 0.030 0.000 2.448 58 V HA 0.459 4.578 4.120 -0.000 0.000 0.295 58 V C -1.917 174.235 176.094 0.097 0.000 1.025 58 V CA -1.560 60.747 62.300 0.012 0.000 0.859 58 V CB 1.564 33.367 31.823 -0.034 0.000 0.988 58 V HN -0.004 nan 8.190 nan 0.000 0.431 59 P HA 0.183 nan 4.420 nan 0.000 0.272 59 P C 0.712 178.151 177.300 0.231 0.000 1.223 59 P CA -0.295 62.924 63.100 0.199 0.000 0.784 59 P CB 0.623 32.464 31.700 0.234 0.000 0.923 60 S N 1.101 116.875 115.700 0.125 0.000 2.607 60 S HA -0.087 4.382 4.470 -0.000 0.000 0.224 60 S C 1.336 175.966 174.600 0.049 0.000 0.969 60 S CA 0.001 58.253 58.200 0.086 0.000 0.927 60 S CB -0.681 62.546 63.200 0.044 0.000 0.772 60 S HN 0.558 nan 8.310 nan 0.000 0.533 61 R N -0.169 120.344 120.500 0.022 0.000 2.307 61 R HA 0.216 4.556 4.340 -0.000 0.000 0.199 61 R C -0.530 175.606 176.300 -0.273 0.000 1.000 61 R CA 0.111 56.132 56.100 -0.132 0.000 1.023 61 R CB -0.486 29.702 30.300 -0.186 0.000 0.908 61 R HN 0.351 nan 8.270 nan 0.000 0.473 62 F N 2.123 122.042 119.950 -0.050 0.000 2.420 62 F HA 0.303 4.830 4.527 -0.000 0.000 0.352 62 F C 0.470 176.227 175.800 -0.071 0.000 1.108 62 F CA -0.073 57.886 58.000 -0.068 0.000 1.162 62 F CB 1.512 40.501 39.000 -0.018 0.000 1.118 62 F HN 0.134 nan 8.300 nan 0.000 0.510 63 S N 1.716 117.437 115.700 0.034 0.000 2.625 63 S HA 0.985 5.455 4.470 -0.000 0.000 0.271 63 S C -0.699 173.861 174.600 -0.067 0.000 1.161 63 S CA -0.607 57.591 58.200 -0.004 0.000 0.820 63 S CB 1.932 65.112 63.200 -0.033 0.000 1.137 63 S HN 0.997 nan 8.310 nan 0.000 0.470 64 G N -0.214 108.565 108.800 -0.036 0.000 2.623 64 G HA2 0.802 4.762 3.960 -0.000 0.000 0.290 64 G HA3 0.802 4.762 3.960 -0.000 0.000 0.290 64 G C -1.033 173.897 174.900 0.049 0.000 1.437 64 G CA -0.144 44.936 45.100 -0.033 0.000 0.798 64 G HN 2.048 nan 8.290 nan 0.000 0.488 65 S N -1.747 114.023 115.700 0.116 0.000 2.683 65 S HA 0.910 5.380 4.470 -0.000 0.000 0.278 65 S C -0.265 174.432 174.600 0.161 0.000 1.059 65 S CA 0.295 58.568 58.200 0.121 0.000 0.847 65 S CB 1.328 64.550 63.200 0.036 0.000 1.078 65 S HN 2.688 nan 8.310 nan 0.000 0.456 66 G N 0.183 109.044 108.800 0.103 0.000 2.317 66 G HA2 0.767 4.726 3.960 -0.000 0.000 0.293 66 G HA3 0.767 4.726 3.960 -0.000 0.000 0.293 66 G C -0.894 173.836 174.900 -0.283 0.000 1.287 66 G CA 0.298 45.292 45.100 -0.176 0.000 0.850 66 G HN 2.320 nan 8.290 nan 0.000 0.515 67 S N -2.222 113.069 115.700 -0.683 0.000 2.615 67 S HA 0.812 5.281 4.470 -0.000 0.000 0.268 67 S C 0.967 175.351 174.600 -0.361 0.000 1.146 67 S CA 0.616 58.630 58.200 -0.310 0.000 0.818 67 S CB 1.105 64.230 63.200 -0.124 0.000 1.111 67 S HN 2.866 nan 8.310 nan 0.000 0.465 68 G N 1.710 110.474 108.800 -0.061 0.000 2.646 68 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.324 68 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.324 68 G C 0.821 175.760 174.900 0.065 0.000 1.195 68 G CA 1.320 46.415 45.100 -0.008 0.000 0.976 68 G HN 2.213 nan 8.290 nan 0.000 0.546 69 A N -0.072 122.749 122.820 0.001 0.000 2.538 69 A HA 0.561 4.881 4.320 -0.000 0.000 0.269 69 A C 0.181 177.807 177.584 0.069 0.000 1.231 69 A CA 0.899 52.959 52.037 0.039 0.000 0.948 69 A CB 0.428 19.403 19.000 -0.043 0.000 1.110 69 A HN 0.521 nan 8.150 nan 0.000 0.529 70 D N -0.840 119.461 120.400 -0.165 0.000 2.936 70 D HA 0.525 5.165 4.640 -0.000 0.000 0.238 70 D C -1.874 174.142 176.300 -0.473 0.000 1.248 70 D CA 0.108 54.054 54.000 -0.090 0.000 0.903 70 D CB 1.719 42.517 40.800 -0.004 0.000 1.544 70 D HN 0.181 nan 8.370 nan 0.000 0.543 71 Y N -0.017 120.378 120.300 0.158 0.000 2.552 71 Y HA 0.341 4.891 4.550 -0.000 0.000 0.337 71 Y C 0.062 176.144 175.900 0.304 0.000 1.094 71 Y CA -0.784 57.446 58.100 0.216 0.000 1.028 71 Y CB 2.161 40.766 38.460 0.241 0.000 1.321 71 Y HN 0.280 nan 8.280 nan 0.000 0.456 72 S N 1.781 117.683 115.700 0.337 0.000 2.599 72 S HA 0.859 5.329 4.470 -0.000 0.000 0.294 72 S C -1.830 172.650 174.600 -0.199 0.000 1.094 72 S CA -0.783 57.484 58.200 0.112 0.000 0.931 72 S CB 2.248 65.449 63.200 0.001 0.000 1.093 72 S HN 0.682 nan 8.310 nan 0.000 0.488 73 L N 1.106 121.919 121.223 -0.683 0.000 2.346 73 L HA 0.807 5.146 4.340 -0.000 0.000 0.274 73 L C -0.794 175.790 176.870 -0.477 0.000 1.007 73 L CA 0.179 54.524 54.840 -0.825 0.000 0.818 73 L CB 2.148 43.315 42.059 -1.487 0.000 1.284 73 L HN 0.900 nan 8.230 nan 0.000 0.424 74 T N 5.911 120.262 114.554 -0.338 0.000 2.824 74 T HA 0.649 4.998 4.350 -0.000 0.000 0.282 74 T C -0.533 173.966 174.700 -0.334 0.000 0.993 74 T CA -0.112 61.818 62.100 -0.284 0.000 0.967 74 T CB 0.979 69.731 68.868 -0.194 0.000 0.960 74 T HN 0.448 nan 8.240 nan 0.000 0.441 75 I N 3.087 123.414 120.570 -0.406 0.000 2.410 75 I HA 0.414 4.584 4.170 -0.000 0.000 0.286 75 I C 0.346 176.218 176.117 -0.408 0.000 1.009 75 I CA -0.727 60.237 61.300 -0.559 0.000 1.111 75 I CB 1.723 39.300 38.000 -0.704 0.000 1.262 75 I HN 0.611 nan 8.210 nan 0.000 0.443 76 S N 3.100 118.586 115.700 -0.356 0.000 2.549 76 S HA 0.526 4.995 4.470 -0.000 0.000 0.297 76 S C 0.192 174.659 174.600 -0.222 0.000 1.115 76 S CA -0.497 57.558 58.200 -0.240 0.000 1.059 76 S CB 1.598 64.693 63.200 -0.175 0.000 1.046 76 S HN 0.656 nan 8.310 nan 0.000 0.506 77 S N 1.004 116.606 115.700 -0.165 0.000 3.572 77 S HA -0.149 4.321 4.470 -0.000 0.000 0.394 77 S C -0.050 174.455 174.600 -0.158 0.000 0.923 77 S CA 0.034 58.157 58.200 -0.130 0.000 1.291 77 S CB -1.803 61.338 63.200 -0.098 0.000 0.914 77 S HN 1.020 nan 8.310 nan 0.000 0.545 78 L N 1.921 123.029 121.223 -0.193 0.000 2.615 78 L HA 0.063 4.403 4.340 -0.000 0.000 0.284 78 L C 0.791 177.584 176.870 -0.128 0.000 1.237 78 L CA 1.434 56.132 54.840 -0.236 0.000 0.905 78 L CB 0.300 42.167 42.059 -0.319 0.000 1.149 78 L HN 0.480 nan 8.230 nan 0.000 0.499 79 E N 1.680 121.824 120.200 -0.094 0.000 2.243 79 E HA 0.209 4.559 4.350 -0.000 0.000 0.260 79 E C 0.700 177.358 176.600 0.097 0.000 0.985 79 E CA 0.163 56.572 56.400 0.016 0.000 0.858 79 E CB 1.446 31.165 29.700 0.033 0.000 1.210 79 E HN 0.683 nan 8.360 nan 0.000 0.411 80 S N 1.173 116.982 115.700 0.182 0.000 2.382 80 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 80 S C 1.250 176.030 174.600 0.299 0.000 1.027 80 S CA 1.708 60.094 58.200 0.310 0.000 0.991 80 S CB -0.274 63.035 63.200 0.182 0.000 0.823 80 S HN 0.510 nan 8.310 nan 0.000 0.469 81 E N 1.073 121.382 120.200 0.182 0.000 2.472 81 E HA 0.003 4.353 4.350 -0.000 0.000 0.200 81 E C 1.005 177.715 176.600 0.183 0.000 1.046 81 E CA 0.957 57.453 56.400 0.160 0.000 0.871 81 E CB -0.210 29.564 29.700 0.122 0.000 0.806 81 E HN 0.545 nan 8.360 nan 0.000 0.533 82 D N -0.006 120.498 120.400 0.173 0.000 2.346 82 D HA 0.014 4.654 4.640 -0.000 0.000 0.206 82 D C -0.330 176.058 176.300 0.147 0.000 1.001 82 D CA 0.106 54.219 54.000 0.188 0.000 0.871 82 D CB -0.005 40.800 40.800 0.007 0.000 0.943 82 D HN 0.121 nan 8.370 nan 0.000 0.518 83 F N 1.440 121.492 119.950 0.169 0.000 2.538 83 F HA 0.333 4.860 4.527 -0.000 0.000 0.382 83 F C 0.972 176.832 175.800 0.100 0.000 1.069 83 F CA -0.012 58.077 58.000 0.147 0.000 1.138 83 F CB 0.228 39.280 39.000 0.087 0.000 1.068 83 F HN -0.146 nan 8.300 nan 0.000 0.556 84 A N 2.679 125.638 122.820 0.233 0.000 2.438 84 A HA 0.550 4.869 4.320 -0.000 0.000 0.301 84 A C -1.731 175.794 177.584 -0.100 0.000 1.101 84 A CA -1.123 50.886 52.037 -0.047 0.000 0.621 84 A CB 0.974 19.787 19.000 -0.312 0.000 1.350 84 A HN 0.388 nan 8.150 nan 0.000 0.496 85 D N -0.007 120.241 120.400 -0.253 0.000 2.185 85 D HA 0.607 5.247 4.640 -0.000 0.000 0.247 85 D C -1.552 174.516 176.300 -0.388 0.000 1.027 85 D CA 0.470 54.350 54.000 -0.200 0.000 0.861 85 D CB 1.231 41.937 40.800 -0.156 0.000 1.202 85 D HN 0.373 nan 8.370 nan 0.000 0.453 86 Y N 0.581 120.785 120.300 -0.160 0.000 2.409 86 Y HA 0.389 4.938 4.550 -0.000 0.000 0.343 86 Y C -0.628 175.207 175.900 -0.108 0.000 0.973 86 Y CA -0.841 57.282 58.100 0.038 0.000 1.064 86 Y CB 1.498 40.042 38.460 0.140 0.000 1.207 86 Y HN 0.233 nan 8.280 nan 0.000 0.452 87 Y N 1.547 122.142 120.300 0.493 0.000 2.425 87 Y HA 0.527 5.077 4.550 -0.000 0.000 0.344 87 Y C 0.093 176.141 175.900 0.247 0.000 0.969 87 Y CA -1.414 56.910 58.100 0.373 0.000 1.052 87 Y CB 1.381 40.056 38.460 0.359 0.000 1.215 87 Y HN 0.767 nan 8.280 nan 0.000 0.451 88 c N 1.595 120.205 118.600 0.015 0.000 2.382 88 c HA 0.906 5.476 4.570 -0.000 0.000 0.363 88 c C -0.129 173.819 174.090 -0.238 0.000 1.213 88 c CA -0.983 54.985 56.329 -0.601 0.000 2.363 88 c CB 0.947 42.690 42.510 -1.279 0.000 2.397 88 c HN 0.767 nan 8.230 nan 0.000 0.573 89 V N 3.345 123.021 119.914 -0.397 0.000 2.808 89 V HA 0.662 4.782 4.120 -0.000 0.000 0.308 89 V C -0.999 174.804 176.094 -0.484 0.000 1.099 89 V CA -0.105 61.907 62.300 -0.480 0.000 0.920 89 V CB 2.131 33.607 31.823 -0.577 0.000 1.014 89 V HN 1.222 nan 8.190 nan 0.000 0.425 90 Q N 5.313 124.825 119.800 -0.480 0.000 2.245 90 Q HA 0.589 4.929 4.340 -0.000 0.000 0.256 90 Q C -0.909 174.780 176.000 -0.519 0.000 0.942 90 Q CA -0.308 55.200 55.803 -0.492 0.000 0.896 90 Q CB 1.437 29.941 28.738 -0.389 0.000 1.272 90 Q HN 0.972 nan 8.270 nan 0.000 0.442 91 Y N -0.225 119.646 120.300 -0.714 0.000 2.666 91 Y HA 0.750 5.300 4.550 -0.000 0.000 0.264 91 Y C 0.733 176.296 175.900 -0.561 0.000 1.054 91 Y CA -0.524 56.940 58.100 -1.061 0.000 1.121 91 Y CB -0.129 37.332 38.460 -1.664 0.000 1.190 91 Y HN 0.694 nan 8.280 nan 0.000 0.587 92 A N 0.799 123.352 122.820 -0.446 0.000 1.970 92 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 92 A C 0.895 178.386 177.584 -0.157 0.000 1.170 92 A CA 1.412 53.266 52.037 -0.305 0.000 0.645 92 A CB -0.087 18.753 19.000 -0.266 0.000 0.816 92 A HN 0.664 nan 8.150 nan 0.000 0.447 93 Q N -2.629 117.099 119.800 -0.119 0.000 2.472 93 Q HA 0.616 4.956 4.340 -0.000 0.000 0.281 93 Q C -1.511 174.463 176.000 -0.043 0.000 0.997 93 Q CA -0.836 54.936 55.803 -0.052 0.000 0.828 93 Q CB 0.656 29.396 28.738 0.002 0.000 1.443 93 Q HN 0.044 nan 8.270 nan 0.000 0.390 94 F N 2.403 122.400 119.950 0.077 0.000 2.399 94 F HA 0.443 4.970 4.527 -0.000 0.000 0.342 94 F C -1.627 174.154 175.800 -0.033 0.000 1.106 94 F CA -1.572 56.393 58.000 -0.058 0.000 1.196 94 F CB 0.507 39.407 39.000 -0.168 0.000 1.163 94 F HN 0.457 nan 8.300 nan 0.000 0.547 95 P HA -0.009 nan 4.420 nan 0.000 0.274 95 P C -0.868 176.501 177.300 0.116 0.000 1.231 95 P CA -0.449 62.720 63.100 0.114 0.000 0.790 95 P CB 0.530 32.277 31.700 0.078 0.000 0.951 96 W N 1.698 122.957 121.300 -0.069 0.000 2.181 96 W HA 0.262 4.922 4.660 -0.000 0.000 0.335 96 W C 0.842 177.234 176.519 -0.212 0.000 1.310 96 W CA 0.107 57.317 57.345 -0.225 0.000 1.226 96 W CB -0.480 28.821 29.460 -0.264 0.000 1.155 96 W HN 0.338 nan 8.180 nan 0.000 0.565 97 T N -0.038 114.451 114.554 -0.107 0.000 2.896 97 T HA 0.804 5.153 4.350 -0.000 0.000 0.297 97 T C -1.066 173.442 174.700 -0.321 0.000 1.108 97 T CA -0.812 61.231 62.100 -0.095 0.000 1.004 97 T CB 1.830 70.707 68.868 0.014 0.000 1.159 97 T HN 0.039 nan 8.240 nan 0.000 0.499 98 F N -0.239 119.711 119.950 0.001 0.000 2.579 98 F HA 0.753 5.280 4.527 -0.000 0.000 0.324 98 F C 1.048 176.875 175.800 0.045 0.000 1.058 98 F CA -0.789 57.212 58.000 0.003 0.000 0.944 98 F CB 1.727 40.725 39.000 -0.003 0.000 1.245 98 F HN 1.019 nan 8.300 nan 0.000 0.477 99 G N -0.342 108.625 108.800 0.279 0.000 2.562 99 G HA2 0.420 4.379 3.960 -0.000 0.000 0.275 99 G HA3 0.420 4.379 3.960 -0.000 0.000 0.275 99 G C 0.797 175.897 174.900 0.333 0.000 1.196 99 G CA -0.348 44.886 45.100 0.223 0.000 0.908 99 G HN 0.945 nan 8.290 nan 0.000 0.524 100 G N -1.375 107.570 108.800 0.241 0.000 2.920 100 G HA2 0.492 4.452 3.960 -0.000 0.000 0.208 100 G HA3 0.492 4.452 3.960 -0.000 0.000 0.208 100 G C 0.950 175.979 174.900 0.215 0.000 1.159 100 G CA 0.904 46.148 45.100 0.240 0.000 0.784 100 G HN 1.903 nan 8.290 nan 0.000 0.535 101 G N -1.594 107.270 108.800 0.108 0.000 2.690 101 G HA2 0.140 4.100 3.960 -0.000 0.000 0.686 101 G HA3 0.140 4.100 3.960 -0.000 0.000 0.686 101 G C -0.591 174.252 174.900 -0.094 0.000 1.277 101 G CA -0.386 44.537 45.100 -0.295 0.000 0.799 101 G HN 0.648 nan 8.290 nan 0.000 0.613 102 T N 2.076 116.571 114.554 -0.097 0.000 2.906 102 T HA 0.478 4.827 4.350 -0.000 0.000 0.302 102 T C 0.106 174.841 174.700 0.058 0.000 1.002 102 T CA -0.724 61.393 62.100 0.028 0.000 0.988 102 T CB 1.131 70.055 68.868 0.094 0.000 0.972 102 T HN 0.652 nan 8.240 nan 0.000 0.447 103 K N 2.550 122.980 120.400 0.049 0.000 2.339 103 K HA 0.357 4.676 4.320 -0.000 0.000 0.286 103 K C -0.587 176.108 176.600 0.158 0.000 1.050 103 K CA -0.750 55.594 56.287 0.096 0.000 0.956 103 K CB 0.676 33.222 32.500 0.076 0.000 0.990 103 K HN 0.231 nan 8.250 nan 0.000 0.475 104 L N 3.630 124.995 121.223 0.238 0.000 2.260 104 L HA 0.205 4.545 4.340 -0.000 0.000 0.289 104 L C -0.114 177.028 176.870 0.453 0.000 1.057 104 L CA 0.363 55.370 54.840 0.279 0.000 0.811 104 L CB 0.720 42.915 42.059 0.226 0.000 1.184 104 L HN 0.596 nan 8.230 nan 0.000 0.429 105 E N 2.701 123.150 120.200 0.415 0.000 2.263 105 E HA 0.551 4.901 4.350 -0.000 0.000 0.264 105 E C -0.767 176.067 176.600 0.390 0.000 0.923 105 E CA -0.782 55.842 56.400 0.374 0.000 0.802 105 E CB 1.996 31.894 29.700 0.330 0.000 1.228 105 E HN 0.389 nan 8.360 nan 0.000 0.417 106 I N 1.796 122.395 120.570 0.048 0.000 2.519 106 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 106 I C 0.303 176.511 176.117 0.151 0.000 1.047 106 I CA -0.263 60.997 61.300 -0.066 0.000 1.381 106 I CB 0.686 38.434 38.000 -0.421 0.000 1.417 106 I HN 0.237 nan 8.210 nan 0.000 0.540 107 K N 5.871 126.356 120.400 0.141 0.000 2.205 107 K HA 0.461 4.781 4.320 -0.000 0.000 0.279 107 K C -0.401 176.097 176.600 -0.170 0.000 1.027 107 K CA -0.357 55.998 56.287 0.114 0.000 0.932 107 K CB 0.868 33.450 32.500 0.135 0.000 1.032 107 K HN 0.669 nan 8.250 nan 0.000 0.466 108 R N 1.461 121.643 120.500 -0.530 0.000 2.929 108 R HA 0.651 4.991 4.340 -0.000 0.000 0.259 108 R C -1.326 174.689 176.300 -0.475 0.000 1.141 108 R CA -1.145 54.664 56.100 -0.485 0.000 0.991 108 R CB 0.376 30.360 30.300 -0.527 0.000 1.287 108 R HN 0.457 nan 8.270 nan 0.000 0.450 109 A N 0.911 123.567 122.820 -0.273 0.000 2.445 109 A HA 0.242 4.561 4.320 -0.000 0.000 0.242 109 A C -0.688 176.882 177.584 -0.024 0.000 1.075 109 A CA -0.267 51.708 52.037 -0.104 0.000 0.777 109 A CB -0.215 18.760 19.000 -0.041 0.000 1.013 109 A HN 0.624 nan 8.150 nan 0.000 0.493 110 D N 0.606 121.112 120.400 0.176 0.000 2.525 110 D HA 0.384 5.024 4.640 -0.000 0.000 0.235 110 D C 0.194 176.643 176.300 0.248 0.000 1.137 110 D CA 1.683 55.877 54.000 0.323 0.000 0.868 110 D CB 0.544 41.497 40.800 0.255 0.000 1.180 110 D HN 0.769 nan 8.370 nan 0.000 0.465 111 A N 1.120 124.144 122.820 0.340 0.000 2.449 111 A HA 0.734 5.053 4.320 -0.000 0.000 0.302 111 A C -0.544 177.186 177.584 0.244 0.000 1.048 111 A CA -0.686 51.492 52.037 0.236 0.000 0.708 111 A CB 1.627 20.742 19.000 0.191 0.000 1.274 111 A HN 0.561 nan 8.150 nan 0.000 0.410 112 A N 2.775 125.684 122.820 0.148 0.000 2.340 112 A HA 0.762 5.082 4.320 -0.000 0.000 0.268 112 A C -2.427 175.174 177.584 0.030 0.000 1.100 112 A CA -1.560 50.518 52.037 0.069 0.000 0.803 112 A CB -0.256 18.785 19.000 0.069 0.000 1.043 112 A HN 0.581 nan 8.150 nan 0.000 0.488 113 P HA 0.131 nan 4.420 nan 0.000 0.271 113 P C -0.394 176.923 177.300 0.028 0.000 1.220 113 P CA 0.220 63.325 63.100 0.008 0.000 0.768 113 P CB 0.292 31.880 31.700 -0.187 0.000 0.848 114 T N 2.919 117.517 114.554 0.073 0.000 2.738 114 T HA 0.206 4.556 4.350 -0.000 0.000 0.293 114 T C 0.409 175.153 174.700 0.074 0.000 0.913 114 T CA -0.194 61.944 62.100 0.062 0.000 1.103 114 T CB -0.105 68.806 68.868 0.071 0.000 0.880 114 T HN 0.102 nan 8.240 nan 0.000 0.526 115 V N 4.206 124.139 119.914 0.032 0.000 2.383 115 V HA 0.456 4.576 4.120 -0.000 0.000 0.275 115 V C 0.201 176.300 176.094 0.008 0.000 1.036 115 V CA -0.635 61.673 62.300 0.014 0.000 0.889 115 V CB 1.227 33.018 31.823 -0.053 0.000 0.985 115 V HN 0.936 nan 8.190 nan 0.000 0.459 116 S N 5.533 121.259 115.700 0.043 0.000 2.521 116 S HA 0.683 5.153 4.470 -0.000 0.000 0.295 116 S C -0.528 173.917 174.600 -0.259 0.000 1.098 116 S CA -0.465 57.669 58.200 -0.111 0.000 0.999 116 S CB 2.107 65.326 63.200 0.033 0.000 1.034 116 S HN 0.663 nan 8.310 nan 0.000 0.483 117 I N 2.663 122.965 120.570 -0.446 0.000 2.525 117 I HA 0.648 4.817 4.170 -0.000 0.000 0.301 117 I C -1.786 173.901 176.117 -0.716 0.000 0.992 117 I CA -1.088 60.015 61.300 -0.328 0.000 1.162 117 I CB 0.906 38.897 38.000 -0.016 0.000 1.332 117 I HN 0.571 nan 8.210 nan 0.000 0.458 118 F N 6.802 126.745 119.950 -0.012 0.000 2.561 118 F HA 0.515 5.042 4.527 -0.000 0.000 0.313 118 F C -2.260 173.359 175.800 -0.302 0.000 1.126 118 F CA -2.113 55.785 58.000 -0.170 0.000 0.918 118 F CB 1.523 40.428 39.000 -0.158 0.000 1.199 118 F HN 0.247 nan 8.300 nan 0.000 0.444 119 P HA 0.243 nan 4.420 nan 0.000 0.274 119 P C -2.699 174.409 177.300 -0.319 0.000 1.237 119 P CA -1.569 61.135 63.100 -0.659 0.000 0.793 119 P CB 0.258 31.413 31.700 -0.909 0.000 0.977 120 P HA 0.005 nan 4.420 nan 0.000 0.266 120 P C 0.311 177.460 177.300 -0.253 0.000 1.193 120 P CA 0.505 63.374 63.100 -0.384 0.000 0.770 120 P CB 0.170 31.455 31.700 -0.691 0.000 0.836 121 S N 1.545 117.137 115.700 -0.181 0.000 2.584 121 S HA 0.315 4.785 4.470 -0.000 0.000 0.273 121 S C 0.204 174.741 174.600 -0.105 0.000 1.311 121 S CA -0.551 57.576 58.200 -0.121 0.000 1.034 121 S CB -0.046 63.096 63.200 -0.096 0.000 0.939 121 S HN 0.518 nan 8.310 nan 0.000 0.513 122 S N 3.101 118.761 115.700 -0.067 0.000 2.562 122 S HA 0.352 4.822 4.470 -0.000 0.000 0.281 122 S C 0.414 174.987 174.600 -0.046 0.000 1.333 122 S CA 0.430 58.604 58.200 -0.044 0.000 1.052 122 S CB 0.218 63.404 63.200 -0.022 0.000 0.884 122 S HN 0.946 nan 8.310 nan 0.000 0.506 123 E N 0.420 120.596 120.200 -0.041 0.000 3.635 123 E HA -0.282 4.067 4.350 -0.000 0.000 0.143 123 E C 1.340 177.911 176.600 -0.049 0.000 0.835 123 E CA 0.898 57.274 56.400 -0.040 0.000 2.897 123 E CB -1.647 28.028 29.700 -0.042 0.000 1.370 123 E HN 0.768 nan 8.360 nan 0.000 0.694 124 Q N 1.359 121.118 119.800 -0.069 0.000 2.016 124 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 124 Q C 2.465 178.418 176.000 -0.078 0.000 0.978 124 Q CA 1.610 57.365 55.803 -0.080 0.000 0.833 124 Q CB -0.001 28.671 28.738 -0.110 0.000 0.895 124 Q HN 0.393 nan 8.270 nan 0.000 0.427 125 L N 0.209 121.378 121.223 -0.090 0.000 2.021 125 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 125 L C 2.516 179.367 176.870 -0.032 0.000 1.074 125 L CA 1.805 56.606 54.840 -0.065 0.000 0.760 125 L CB -0.822 41.209 42.059 -0.046 0.000 0.889 125 L HN 0.338 nan 8.230 nan 0.000 0.433 126 T N -0.872 113.664 114.554 -0.029 0.000 2.721 126 T HA -0.205 4.144 4.350 -0.000 0.000 0.268 126 T C 1.811 176.500 174.700 -0.018 0.000 1.038 126 T CA 1.814 63.903 62.100 -0.018 0.000 1.145 126 T CB -0.241 68.616 68.868 -0.018 0.000 0.858 126 T HN 0.579 nan 8.240 nan 0.000 0.459 127 S N -0.346 115.338 115.700 -0.027 0.000 2.575 127 S HA 0.425 4.894 4.470 -0.000 0.000 0.215 127 S C 1.619 176.204 174.600 -0.024 0.000 0.966 127 S CA 0.559 58.744 58.200 -0.025 0.000 0.911 127 S CB 0.210 63.392 63.200 -0.029 0.000 0.780 127 S HN 0.719 nan 8.310 nan 0.000 0.514 128 G N -0.376 108.410 108.800 -0.024 0.000 2.176 128 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.232 128 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.232 128 G C 0.274 175.157 174.900 -0.030 0.000 0.986 128 G CA -0.348 44.741 45.100 -0.019 0.000 0.643 128 G HN 1.159 nan 8.290 nan 0.000 0.522 129 G N -0.585 108.184 108.800 -0.050 0.000 2.448 129 G HA2 0.865 4.824 3.960 -0.000 0.000 0.324 129 G HA3 0.865 4.824 3.960 -0.000 0.000 0.324 129 G C -0.434 174.391 174.900 -0.124 0.000 1.203 129 G CA 0.152 45.208 45.100 -0.073 0.000 0.954 129 G HN 1.566 nan 8.290 nan 0.000 0.480 130 A N 0.957 123.684 122.820 -0.156 0.000 2.353 130 A HA 0.775 5.095 4.320 -0.000 0.000 0.299 130 A C -0.262 177.172 177.584 -0.250 0.000 1.089 130 A CA -0.533 51.329 52.037 -0.293 0.000 0.736 130 A CB 1.478 20.255 19.000 -0.373 0.000 1.195 130 A HN 0.725 nan 8.150 nan 0.000 0.447 131 S N 1.080 116.627 115.700 -0.255 0.000 2.519 131 S HA 0.541 5.011 4.470 -0.000 0.000 0.309 131 S C -0.412 174.070 174.600 -0.197 0.000 1.100 131 S CA -0.517 57.562 58.200 -0.201 0.000 1.059 131 S CB 1.531 64.641 63.200 -0.149 0.000 1.008 131 S HN 0.665 nan 8.310 nan 0.000 0.478 132 V N 3.798 123.612 119.914 -0.166 0.000 2.333 132 V HA 0.382 4.502 4.120 -0.000 0.000 0.274 132 V C -0.066 176.077 176.094 0.082 0.000 1.028 132 V CA -0.695 61.597 62.300 -0.014 0.000 0.851 132 V CB 0.798 32.671 31.823 0.083 0.000 1.000 132 V HN 0.659 nan 8.190 nan 0.000 0.456 133 V N 3.858 123.847 119.914 0.125 0.000 2.539 133 V HA 0.468 4.587 4.120 -0.000 0.000 0.292 133 V C 0.051 176.256 176.094 0.184 0.000 1.045 133 V CA -0.386 61.950 62.300 0.060 0.000 0.945 133 V CB 1.690 33.395 31.823 -0.196 0.000 0.993 133 V HN 0.998 nan 8.190 nan 0.000 0.464 134 c N 6.189 124.855 118.600 0.110 0.000 2.446 134 c HA 0.694 5.264 4.570 -0.000 0.000 0.329 134 c C -0.924 173.157 174.090 -0.015 0.000 1.166 134 c CA -0.707 55.646 56.329 0.041 0.000 1.341 134 c CB -0.040 42.465 42.510 -0.009 0.000 1.970 134 c HN 0.667 nan 8.230 nan 0.000 0.452 135 F N 5.569 125.644 119.950 0.207 0.000 2.404 135 F HA 0.697 5.224 4.527 -0.000 0.000 0.339 135 F C 0.040 175.892 175.800 0.087 0.000 1.105 135 F CA -0.934 57.154 58.000 0.147 0.000 1.087 135 F CB 1.333 40.450 39.000 0.195 0.000 1.143 135 F HN 0.301 nan 8.300 nan 0.000 0.491 136 L N 4.662 126.049 121.223 0.274 0.000 2.401 136 L HA 0.412 4.752 4.340 -0.000 0.000 0.263 136 L C -0.652 176.407 176.870 0.316 0.000 1.004 136 L CA -0.213 54.729 54.840 0.170 0.000 0.881 136 L CB 0.657 42.722 42.059 0.010 0.000 1.219 136 L HN 0.441 nan 8.230 nan 0.000 0.441 137 N N 1.786 120.645 118.700 0.265 0.000 2.361 137 N HA 0.375 5.115 4.740 -0.000 0.000 0.302 137 N C -0.293 175.339 175.510 0.203 0.000 1.074 137 N CA -0.806 52.371 53.050 0.212 0.000 0.850 137 N CB 1.444 39.993 38.487 0.103 0.000 1.228 137 N HN 0.394 nan 8.380 nan 0.000 0.491 138 N N -0.182 118.582 118.700 0.106 0.000 2.714 138 N HA -0.222 4.518 4.740 -0.000 0.000 0.253 138 N C -1.181 174.400 175.510 0.120 0.000 1.024 138 N CA 0.651 53.730 53.050 0.049 0.000 0.726 138 N CB -1.574 36.934 38.487 0.035 0.000 0.908 138 N HN 0.474 nan 8.380 nan 0.000 0.542 139 F N -1.877 118.135 119.950 0.104 0.000 2.541 139 F HA 0.855 5.382 4.527 -0.000 0.000 0.331 139 F C -0.235 175.757 175.800 0.319 0.000 1.057 139 F CA -1.447 56.601 58.000 0.079 0.000 0.975 139 F CB 1.249 40.148 39.000 -0.169 0.000 1.246 139 F HN 0.014 nan 8.300 nan 0.000 0.484 140 Y N 1.922 122.494 120.300 0.453 0.000 2.474 140 Y HA 0.452 5.002 4.550 -0.000 0.000 0.326 140 Y C -2.974 173.258 175.900 0.553 0.000 1.160 140 Y CA -2.290 56.090 58.100 0.467 0.000 1.056 140 Y CB 2.158 40.774 38.460 0.261 0.000 1.330 140 Y HN 0.534 nan 8.280 nan 0.000 0.447 141 P HA 0.084 nan 4.420 nan 0.000 0.286 141 P C -0.095 177.117 177.300 -0.148 0.000 1.293 141 P CA -0.084 62.562 63.100 -0.757 0.000 0.770 141 P CB 0.850 32.222 31.700 -0.547 0.000 1.206 142 K N -0.580 119.511 120.400 -0.515 0.000 2.442 142 K HA -0.072 4.248 4.320 -0.000 0.000 0.198 142 K C -0.683 175.900 176.600 -0.029 0.000 1.042 142 K CA 0.908 56.847 56.287 -0.579 0.000 0.958 142 K CB -0.685 30.984 32.500 -1.384 0.000 0.766 142 K HN 0.222 nan 8.250 nan 0.000 0.474 143 D N 1.574 121.957 120.400 -0.029 0.000 2.339 143 D HA 0.322 4.962 4.640 -0.000 0.000 0.256 143 D C -0.661 175.713 176.300 0.124 0.000 1.214 143 D CA 0.068 54.074 54.000 0.010 0.000 0.877 143 D CB 1.045 41.797 40.800 -0.079 0.000 1.111 143 D HN 0.252 nan 8.370 nan 0.000 0.478 144 I N 1.861 122.515 120.570 0.139 0.000 3.093 144 I HA 0.412 4.582 4.170 -0.000 0.000 0.308 144 I C -1.756 174.416 176.117 0.092 0.000 1.303 144 I CA -0.803 60.554 61.300 0.095 0.000 0.975 144 I CB 2.223 40.147 38.000 -0.126 0.000 1.286 144 I HN 0.202 nan 8.210 nan 0.000 0.459 145 N N 3.432 122.157 118.700 0.042 0.000 2.310 145 N HA 0.670 5.409 4.740 -0.000 0.000 0.292 145 N C -2.035 173.482 175.510 0.012 0.000 1.049 145 N CA -0.381 52.703 53.050 0.056 0.000 0.849 145 N CB 2.243 40.756 38.487 0.044 0.000 1.532 145 N HN 0.284 nan 8.380 nan 0.000 0.479 146 V N 2.767 122.703 119.914 0.036 0.000 2.448 146 V HA 0.504 4.623 4.120 -0.000 0.000 0.295 146 V C -0.213 175.886 176.094 0.008 0.000 1.025 146 V CA -0.753 61.532 62.300 -0.025 0.000 0.859 146 V CB 1.428 33.236 31.823 -0.025 0.000 0.988 146 V HN 0.624 nan 8.190 nan 0.000 0.431 147 K N 3.523 123.870 120.400 -0.089 0.000 2.345 147 K HA 0.498 4.818 4.320 -0.000 0.000 0.255 147 K C -1.782 174.727 176.600 -0.151 0.000 0.934 147 K CA -0.555 55.715 56.287 -0.028 0.000 0.801 147 K CB 1.470 33.952 32.500 -0.029 0.000 1.137 147 K HN 0.610 nan 8.250 nan 0.000 0.424 148 W N 3.154 124.457 121.300 0.005 0.000 2.496 148 W HA 0.437 5.097 4.660 -0.000 0.000 0.327 148 W C -0.304 176.204 176.519 -0.018 0.000 1.086 148 W CA -0.462 56.886 57.345 0.006 0.000 1.222 148 W CB 1.481 30.960 29.460 0.032 0.000 1.304 148 W HN 0.280 nan 8.180 nan 0.000 0.547 149 K N 3.551 124.062 120.400 0.185 0.000 2.468 149 K HA 0.591 4.910 4.320 -0.000 0.000 0.252 149 K C -1.141 175.444 176.600 -0.024 0.000 0.932 149 K CA -0.804 55.515 56.287 0.053 0.000 0.794 149 K CB 2.227 34.712 32.500 -0.024 0.000 1.241 149 K HN 0.337 nan 8.250 nan 0.000 0.428 150 I N 2.517 123.020 120.570 -0.111 0.000 2.418 150 I HA 0.135 4.305 4.170 -0.000 0.000 0.287 150 I C -0.569 175.377 176.117 -0.285 0.000 1.008 150 I CA -0.650 60.461 61.300 -0.316 0.000 1.104 150 I CB 1.711 39.586 38.000 -0.208 0.000 1.264 150 I HN 0.658 nan 8.210 nan 0.000 0.438 151 D N 5.640 125.850 120.400 -0.316 0.000 2.692 151 D HA -0.215 4.425 4.640 -0.000 0.000 0.233 151 D C 1.235 177.430 176.300 -0.175 0.000 1.172 151 D CA 1.619 55.474 54.000 -0.243 0.000 0.636 151 D CB -0.807 39.813 40.800 -0.299 0.000 1.028 151 D HN 1.157 nan 8.370 nan 0.000 0.419 152 G N -1.134 107.583 108.800 -0.139 0.000 2.347 152 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.247 152 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.247 152 G C 0.572 175.425 174.900 -0.079 0.000 1.037 152 G CA 0.544 45.585 45.100 -0.097 0.000 0.622 152 G HN 0.620 nan 8.290 nan 0.000 0.521 153 S N 1.257 116.901 115.700 -0.094 0.000 2.505 153 S HA 0.422 4.891 4.470 -0.000 0.000 0.276 153 S C 0.420 175.005 174.600 -0.025 0.000 1.274 153 S CA 0.021 58.184 58.200 -0.061 0.000 1.053 153 S CB 1.110 64.264 63.200 -0.076 0.000 0.919 153 S HN 0.565 nan 8.310 nan 0.000 0.490 154 E N 2.451 122.650 120.200 -0.001 0.000 2.392 154 E HA 0.124 4.474 4.350 -0.000 0.000 0.264 154 E C -0.086 176.548 176.600 0.058 0.000 1.024 154 E CA -0.312 56.110 56.400 0.037 0.000 0.903 154 E CB 0.508 30.228 29.700 0.033 0.000 0.963 154 E HN 0.358 nan 8.360 nan 0.000 0.432 155 R N 2.968 123.532 120.500 0.107 0.000 2.480 155 R HA 0.168 4.508 4.340 -0.000 0.000 0.306 155 R C -0.215 176.146 176.300 0.102 0.000 0.958 155 R CA -0.108 56.050 56.100 0.097 0.000 0.861 155 R CB 1.272 31.636 30.300 0.107 0.000 1.171 155 R HN 0.683 nan 8.270 nan 0.000 0.445 156 Q N 1.538 121.377 119.800 0.064 0.000 2.462 156 Q HA 0.307 4.647 4.340 -0.000 0.000 0.224 156 Q C -0.186 175.833 176.000 0.031 0.000 0.911 156 Q CA 0.172 56.012 55.803 0.061 0.000 0.925 156 Q CB 0.456 29.230 28.738 0.059 0.000 1.063 156 Q HN 0.613 nan 8.270 nan 0.000 0.572 157 N N -0.081 118.629 118.700 0.016 0.000 2.518 157 N HA 0.127 4.867 4.740 -0.000 0.000 0.266 157 N C 0.353 175.842 175.510 -0.035 0.000 1.196 157 N CA 0.972 54.022 53.050 -0.000 0.000 0.947 157 N CB 0.929 39.418 38.487 0.004 0.000 1.098 157 N HN 0.448 nan 8.380 nan 0.000 0.450 158 G N 0.334 109.109 108.800 -0.042 0.000 2.199 158 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 158 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 158 G C 0.066 174.889 174.900 -0.128 0.000 0.982 158 G CA -0.143 44.910 45.100 -0.079 0.000 0.632 158 G HN 0.465 nan 8.290 nan 0.000 0.529 159 V N 1.649 121.495 119.914 -0.113 0.000 2.488 159 V HA 0.618 4.738 4.120 -0.000 0.000 0.277 159 V C 0.632 176.708 176.094 -0.030 0.000 1.046 159 V CA 0.044 62.271 62.300 -0.122 0.000 0.986 159 V CB 1.462 33.255 31.823 -0.051 0.000 0.989 159 V HN 0.325 nan 8.190 nan 0.000 0.475 160 L N 5.472 126.675 121.223 -0.033 0.000 2.409 160 L HA 0.582 4.922 4.340 -0.000 0.000 0.272 160 L C -0.543 176.323 176.870 -0.006 0.000 0.980 160 L CA -0.511 54.334 54.840 0.008 0.000 0.826 160 L CB 2.093 44.152 42.059 -0.000 0.000 1.268 160 L HN 0.579 nan 8.230 nan 0.000 0.407 161 N N 1.404 120.094 118.700 -0.017 0.000 2.361 161 N HA 0.475 5.215 4.740 -0.000 0.000 0.302 161 N C -1.055 174.339 175.510 -0.192 0.000 1.074 161 N CA -0.443 52.463 53.050 -0.240 0.000 0.850 161 N CB 2.351 40.499 38.487 -0.566 0.000 1.228 161 N HN 0.390 nan 8.380 nan 0.000 0.491 162 S N 1.268 116.799 115.700 -0.282 0.000 2.594 162 S HA 0.526 4.996 4.470 -0.000 0.000 0.296 162 S C -1.462 173.105 174.600 -0.054 0.000 1.124 162 S CA -0.759 57.435 58.200 -0.010 0.000 1.011 162 S CB 0.600 63.836 63.200 0.059 0.000 1.016 162 S HN 0.406 nan 8.310 nan 0.000 0.485 163 W N 3.296 124.681 121.300 0.143 0.000 2.551 163 W HA 0.344 5.004 4.660 -0.000 0.000 0.330 163 W C 0.623 177.222 176.519 0.134 0.000 1.063 163 W CA -0.795 56.647 57.345 0.163 0.000 1.222 163 W CB 1.803 31.362 29.460 0.164 0.000 1.349 163 W HN 0.735 nan 8.180 nan 0.000 0.536 164 T N -0.998 113.756 114.554 0.333 0.000 2.882 164 T HA 0.139 4.489 4.350 -0.000 0.000 0.287 164 T C 0.029 174.874 174.700 0.241 0.000 1.014 164 T CA -0.700 61.528 62.100 0.214 0.000 1.049 164 T CB 1.347 70.278 68.868 0.105 0.000 1.001 164 T HN 0.170 nan 8.240 nan 0.000 0.525 165 D N 1.148 121.634 120.400 0.144 0.000 2.362 165 D HA 0.065 4.705 4.640 -0.000 0.000 0.242 165 D C 0.523 176.806 176.300 -0.028 0.000 1.132 165 D CA -0.042 54.024 54.000 0.110 0.000 0.907 165 D CB 0.507 41.342 40.800 0.058 0.000 1.195 165 D HN 0.701 nan 8.370 nan 0.000 0.429 166 Q N 1.253 120.960 119.800 -0.154 0.000 2.549 166 Q HA -0.165 4.175 4.340 -0.000 0.000 0.347 166 Q C -0.549 175.269 176.000 -0.303 0.000 1.081 166 Q CA 0.416 55.899 55.803 -0.532 0.000 1.093 166 Q CB 0.271 28.741 28.738 -0.445 0.000 1.067 166 Q HN 0.303 nan 8.270 nan 0.000 0.398 167 D N 1.453 121.665 120.400 -0.313 0.000 2.458 167 D HA -0.047 4.593 4.640 -0.000 0.000 0.243 167 D C 0.897 177.097 176.300 -0.167 0.000 1.146 167 D CA 0.736 54.623 54.000 -0.190 0.000 0.877 167 D CB 0.830 41.528 40.800 -0.171 0.000 1.176 167 D HN 0.597 nan 8.370 nan 0.000 0.461 168 S N 2.868 118.496 115.700 -0.121 0.000 2.453 168 S HA -0.189 4.281 4.470 -0.000 0.000 0.231 168 S C 1.386 175.925 174.600 -0.101 0.000 1.005 168 S CA 0.949 59.085 58.200 -0.107 0.000 0.949 168 S CB -0.176 62.979 63.200 -0.076 0.000 0.774 168 S HN 0.664 nan 8.310 nan 0.000 0.510 169 K N 1.282 121.625 120.400 -0.095 0.000 2.313 169 K HA 0.216 4.536 4.320 -0.000 0.000 0.197 169 K C 0.915 177.461 176.600 -0.090 0.000 1.061 169 K CA 0.816 57.054 56.287 -0.082 0.000 0.980 169 K CB -0.090 32.372 32.500 -0.063 0.000 0.888 169 K HN 0.483 nan 8.250 nan 0.000 0.502 170 D N -0.607 119.730 120.400 -0.106 0.000 2.474 170 D HA 0.112 4.752 4.640 -0.000 0.000 0.213 170 D C -0.173 176.040 176.300 -0.145 0.000 1.120 170 D CA -0.088 53.847 54.000 -0.108 0.000 0.836 170 D CB 0.643 41.393 40.800 -0.084 0.000 1.019 170 D HN 0.007 nan 8.370 nan 0.000 0.507 171 S N -0.677 114.914 115.700 -0.183 0.000 3.476 171 S HA -0.196 4.273 4.470 -0.000 0.000 0.309 171 S C 0.581 175.028 174.600 -0.256 0.000 1.222 171 S CA 1.087 59.144 58.200 -0.239 0.000 0.922 171 S CB -2.709 60.355 63.200 -0.227 0.000 1.023 171 S HN 0.819 nan 8.310 nan 0.000 0.591 172 T N -1.269 113.142 114.554 -0.238 0.000 2.897 172 T HA 0.724 5.074 4.350 -0.000 0.000 0.278 172 T C -0.233 174.166 174.700 -0.502 0.000 0.981 172 T CA -0.633 61.349 62.100 -0.198 0.000 0.973 172 T CB 0.807 69.625 68.868 -0.084 0.000 1.092 172 T HN 0.165 nan 8.240 nan 0.000 0.543 173 Y N -0.532 119.545 120.300 -0.372 0.000 2.487 173 Y HA 0.631 5.180 4.550 -0.000 0.000 0.337 173 Y C 0.514 176.046 175.900 -0.614 0.000 1.076 173 Y CA -0.848 56.963 58.100 -0.483 0.000 1.115 173 Y CB 2.299 40.417 38.460 -0.570 0.000 1.235 173 Y HN 0.727 nan 8.280 nan 0.000 0.468 174 S N 3.141 118.812 115.700 -0.049 0.000 2.568 174 S HA 0.781 5.251 4.470 -0.000 0.000 0.293 174 S C -0.922 173.840 174.600 0.270 0.000 1.089 174 S CA -0.987 57.299 58.200 0.143 0.000 0.945 174 S CB 1.631 64.878 63.200 0.078 0.000 1.077 174 S HN 0.648 nan 8.310 nan 0.000 0.485 175 M N 0.699 120.475 119.600 0.295 0.000 2.518 175 M HA 0.770 5.250 4.480 -0.000 0.000 0.300 175 M C -0.839 175.514 176.300 0.088 0.000 1.175 175 M CA -0.574 54.728 55.300 0.003 0.000 0.890 175 M CB 2.209 34.561 32.600 -0.413 0.000 1.710 175 M HN 0.523 nan 8.290 nan 0.000 0.453 176 S N 1.514 117.241 115.700 0.044 0.000 2.509 176 S HA 0.757 5.227 4.470 -0.000 0.000 0.297 176 S C -0.622 173.965 174.600 -0.022 0.000 1.118 176 S CA -0.645 57.634 58.200 0.131 0.000 1.074 176 S CB 1.718 65.072 63.200 0.257 0.000 1.038 176 S HN 0.854 nan 8.310 nan 0.000 0.498 177 S N 1.613 117.352 115.700 0.066 0.000 2.502 177 S HA 0.706 5.176 4.470 -0.000 0.000 0.304 177 S C -1.062 173.678 174.600 0.233 0.000 1.097 177 S CA -0.434 57.859 58.200 0.154 0.000 1.045 177 S CB 1.111 64.497 63.200 0.310 0.000 1.019 177 S HN 0.830 nan 8.310 nan 0.000 0.481 178 T N 4.931 119.518 114.554 0.055 0.000 2.879 178 T HA 0.433 4.783 4.350 -0.000 0.000 0.290 178 T C -1.233 173.284 174.700 -0.306 0.000 0.993 178 T CA -0.422 61.627 62.100 -0.086 0.000 0.975 178 T CB 1.187 70.012 68.868 -0.070 0.000 0.981 178 T HN 0.535 nan 8.240 nan 0.000 0.439 179 L N 4.011 124.883 121.223 -0.585 0.000 2.262 179 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 179 L C -0.197 176.467 176.870 -0.343 0.000 1.035 179 L CA 0.183 54.633 54.840 -0.651 0.000 0.820 179 L CB 0.753 42.135 42.059 -1.128 0.000 1.204 179 L HN 0.589 nan 8.230 nan 0.000 0.424 180 T N 6.433 120.853 114.554 -0.223 0.000 2.795 180 T HA 0.672 5.021 4.350 -0.000 0.000 0.282 180 T C -0.303 174.334 174.700 -0.105 0.000 0.980 180 T CA -0.316 61.697 62.100 -0.145 0.000 1.012 180 T CB 0.778 69.581 68.868 -0.108 0.000 0.936 180 T HN 0.427 nan 8.240 nan 0.000 0.457 181 L N 1.903 123.078 121.223 -0.080 0.000 2.359 181 L HA 0.574 4.914 4.340 -0.000 0.000 0.256 181 L C 0.818 177.669 176.870 -0.031 0.000 1.026 181 L CA -1.364 53.456 54.840 -0.033 0.000 0.828 181 L CB 2.301 44.376 42.059 0.027 0.000 1.406 181 L HN 0.671 nan 8.230 nan 0.000 0.413 182 T N -2.786 111.761 114.554 -0.012 0.000 2.860 182 T HA 0.062 4.412 4.350 -0.000 0.000 0.299 182 T C 0.903 175.617 174.700 0.023 0.000 1.045 182 T CA -0.328 61.769 62.100 -0.006 0.000 1.071 182 T CB 1.210 70.077 68.868 -0.002 0.000 0.985 182 T HN 0.799 nan 8.240 nan 0.000 0.537 183 K N 0.589 121.000 120.400 0.019 0.000 2.147 183 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 183 K C 1.624 178.291 176.600 0.112 0.000 1.049 183 K CA 1.620 57.946 56.287 0.065 0.000 0.936 183 K CB -0.267 32.253 32.500 0.034 0.000 0.722 183 K HN 0.685 nan 8.250 nan 0.000 0.446 184 D N 0.888 121.321 120.400 0.055 0.000 2.084 184 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 184 D C 1.820 178.129 176.300 0.016 0.000 0.990 184 D CA 1.328 55.349 54.000 0.035 0.000 0.826 184 D CB 0.080 40.890 40.800 0.016 0.000 0.971 184 D HN 0.472 nan 8.370 nan 0.000 0.453 185 E N -0.672 119.528 120.200 0.000 0.000 2.152 185 E HA -0.192 4.157 4.350 -0.000 0.000 0.192 185 E C 2.154 178.677 176.600 -0.128 0.000 0.983 185 E CA 0.348 56.695 56.400 -0.089 0.000 0.818 185 E CB -0.188 29.457 29.700 -0.091 0.000 0.758 185 E HN 0.280 nan 8.360 nan 0.000 0.467 186 Y N 2.108 122.356 120.300 -0.086 0.000 2.128 186 Y HA -0.187 4.363 4.550 -0.000 0.000 0.284 186 Y C 1.773 177.697 175.900 0.039 0.000 1.154 186 Y CA 1.950 60.045 58.100 -0.007 0.000 1.149 186 Y CB -0.039 38.401 38.460 -0.034 0.000 0.976 186 Y HN 0.022 nan 8.280 nan 0.000 0.505 187 E N 0.388 120.552 120.200 -0.060 0.000 2.515 187 E HA -0.139 4.211 4.350 -0.000 0.000 0.201 187 E C 1.513 178.071 176.600 -0.070 0.000 1.071 187 E CA 0.661 57.002 56.400 -0.097 0.000 0.880 187 E CB -0.199 29.514 29.700 0.021 0.000 0.828 187 E HN 0.548 nan 8.360 nan 0.000 0.540 188 R N -0.386 120.068 120.500 -0.077 0.000 2.437 188 R HA 0.153 4.493 4.340 -0.000 0.000 0.257 188 R C 0.065 176.545 176.300 0.299 0.000 0.927 188 R CA 0.138 56.262 56.100 0.040 0.000 1.078 188 R CB 0.539 30.831 30.300 -0.012 0.000 1.161 188 R HN 0.229 nan 8.270 nan 0.000 0.529 189 H N -1.524 117.518 119.070 -0.047 0.000 2.895 189 H HA 0.293 4.849 4.556 -0.000 0.000 0.373 189 H C -0.133 175.177 175.328 -0.031 0.000 1.174 189 H CA -1.274 54.730 56.048 -0.073 0.000 1.144 189 H CB 1.947 31.614 29.762 -0.159 0.000 1.793 189 H HN -0.079 nan 8.280 nan 0.000 0.551 190 N N 0.187 118.908 118.700 0.035 0.000 2.517 190 N HA -0.031 4.708 4.740 -0.000 0.000 0.202 190 N C 0.318 175.842 175.510 0.024 0.000 1.042 190 N CA 0.252 53.323 53.050 0.035 0.000 0.952 190 N CB -0.088 38.392 38.487 -0.011 0.000 1.211 190 N HN 0.202 nan 8.380 nan 0.000 0.458 191 S N 0.583 116.206 115.700 -0.128 0.000 2.439 191 S HA 0.330 4.800 4.470 -0.000 0.000 0.282 191 S C -1.302 173.074 174.600 -0.373 0.000 1.170 191 S CA -0.396 57.695 58.200 -0.181 0.000 1.054 191 S CB -0.349 62.760 63.200 -0.152 0.000 0.956 191 S HN 0.099 nan 8.310 nan 0.000 0.490 192 Y N 2.554 122.574 120.300 -0.468 0.000 2.331 192 Y HA 0.417 4.967 4.550 -0.000 0.000 0.338 192 Y C 0.728 176.478 175.900 -0.251 0.000 0.992 192 Y CA -0.650 57.239 58.100 -0.352 0.000 1.121 192 Y CB 1.872 40.007 38.460 -0.543 0.000 1.184 192 Y HN 0.389 nan 8.280 nan 0.000 0.469 193 T N 2.870 117.433 114.554 0.015 0.000 2.879 193 T HA 0.286 4.636 4.350 -0.000 0.000 0.290 193 T C -1.320 173.206 174.700 -0.290 0.000 0.993 193 T CA -0.569 61.465 62.100 -0.110 0.000 0.975 193 T CB 0.911 69.713 68.868 -0.109 0.000 0.981 193 T HN 0.747 nan 8.240 nan 0.000 0.439 194 c N 5.115 123.416 118.600 -0.498 0.000 2.271 194 c HA 0.563 5.133 4.570 -0.000 0.000 0.323 194 c C -0.170 173.657 174.090 -0.438 0.000 1.245 194 c CA -0.530 55.304 56.329 -0.824 0.000 1.548 194 c CB -1.107 40.835 42.510 -0.947 0.000 2.214 194 c HN 0.916 nan 8.230 nan 0.000 0.477 195 E N 4.294 124.278 120.200 -0.359 0.000 2.166 195 E HA 0.595 4.945 4.350 -0.000 0.000 0.275 195 E C -0.536 175.953 176.600 -0.185 0.000 0.941 195 E CA -0.365 55.908 56.400 -0.212 0.000 0.784 195 E CB 1.789 31.405 29.700 -0.139 0.000 1.115 195 E HN 0.793 nan 8.360 nan 0.000 0.399 196 A N 2.965 125.696 122.820 -0.148 0.000 2.258 196 A HA 0.362 4.682 4.320 -0.000 0.000 0.316 196 A C -0.210 177.333 177.584 -0.069 0.000 1.279 196 A CA -0.572 51.389 52.037 -0.127 0.000 0.876 196 A CB 0.840 19.742 19.000 -0.163 0.000 1.170 196 A HN 0.495 nan 8.150 nan 0.000 0.520 197 T N 3.485 118.015 114.554 -0.040 0.000 2.743 197 T HA 0.414 4.764 4.350 -0.000 0.000 0.293 197 T C -0.466 174.264 174.700 0.050 0.000 0.945 197 T CA 0.277 62.377 62.100 -0.000 0.000 1.030 197 T CB -0.192 68.673 68.868 -0.006 0.000 0.912 197 T HN 0.699 nan 8.240 nan 0.000 0.483 198 H N 2.140 121.174 119.070 -0.060 0.000 2.961 198 H HA 0.254 4.810 4.556 -0.000 0.000 0.371 198 H C 0.905 176.226 175.328 -0.012 0.000 1.190 198 H CA -0.707 55.310 56.048 -0.051 0.000 1.138 198 H CB 1.777 31.497 29.762 -0.071 0.000 1.816 198 H HN 0.622 nan 8.280 nan 0.000 0.551 199 K N 1.029 121.173 120.400 -0.427 0.000 2.160 199 K HA -0.136 4.183 4.320 -0.000 0.000 0.206 199 K C 1.012 177.572 176.600 -0.066 0.000 1.047 199 K CA 2.289 58.430 56.287 -0.242 0.000 0.930 199 K CB -0.251 32.075 32.500 -0.289 0.000 0.720 199 K HN 0.531 nan 8.250 nan 0.000 0.450 200 T N -1.679 112.917 114.554 0.070 0.000 3.400 200 T HA 0.089 4.439 4.350 -0.000 0.000 0.254 200 T C 0.216 174.985 174.700 0.115 0.000 1.153 200 T CA -0.044 62.157 62.100 0.167 0.000 1.012 200 T CB -0.084 68.967 68.868 0.303 0.000 0.994 200 T HN 0.134 nan 8.240 nan 0.000 0.555 201 S N 0.018 115.763 115.700 0.075 0.000 2.570 201 S HA 0.368 4.838 4.470 -0.000 0.000 0.286 201 S C 0.812 175.427 174.600 0.026 0.000 1.143 201 S CA -0.266 57.964 58.200 0.050 0.000 0.921 201 S CB 1.193 64.426 63.200 0.056 0.000 1.108 201 S HN 0.430 nan 8.310 nan 0.000 0.456 202 T N 0.498 115.062 114.554 0.016 0.000 3.113 202 T HA 0.231 4.580 4.350 -0.000 0.000 0.263 202 T C 0.519 175.220 174.700 0.003 0.000 1.143 202 T CA 0.289 62.393 62.100 0.007 0.000 1.090 202 T CB -0.147 68.724 68.868 0.006 0.000 0.922 202 T HN 0.349 nan 8.240 nan 0.000 0.521 203 S N 1.650 117.352 115.700 0.005 0.000 2.548 203 S HA 0.541 5.011 4.470 -0.000 0.000 0.276 203 S C -2.897 171.699 174.600 -0.006 0.000 1.129 203 S CA -1.269 56.930 58.200 -0.003 0.000 0.931 203 S CB 1.823 65.020 63.200 -0.005 0.000 1.068 203 S HN 0.049 nan 8.310 nan 0.000 0.480 204 P HA 0.073 nan 4.420 nan 0.000 0.263 204 P C -0.722 176.558 177.300 -0.034 0.000 1.175 204 P CA 0.191 63.273 63.100 -0.030 0.000 0.761 204 P CB 0.103 31.777 31.700 -0.043 0.000 0.794 205 I N 2.977 123.522 120.570 -0.042 0.000 2.436 205 I HA 0.076 4.246 4.170 -0.000 0.000 0.289 205 I C 0.204 176.274 176.117 -0.079 0.000 1.083 205 I CA -0.324 60.945 61.300 -0.052 0.000 1.372 205 I CB 0.389 38.358 38.000 -0.052 0.000 1.408 205 I HN -0.005 nan 8.210 nan 0.000 0.516 206 V N 7.683 127.554 119.914 -0.073 0.000 2.427 206 V HA 0.428 4.548 4.120 -0.000 0.000 0.286 206 V C 0.181 176.221 176.094 -0.090 0.000 1.034 206 V CA -0.694 61.551 62.300 -0.092 0.000 0.893 206 V CB 1.642 33.420 31.823 -0.075 0.000 0.982 206 V HN 0.577 nan 8.190 nan 0.000 0.452 207 K N 2.539 122.868 120.400 -0.119 0.000 2.371 207 K HA 0.791 5.111 4.320 -0.000 0.000 0.251 207 K C -1.013 175.535 176.600 -0.086 0.000 0.934 207 K CA -0.501 55.728 56.287 -0.097 0.000 0.798 207 K CB 2.378 34.809 32.500 -0.114 0.000 1.204 207 K HN 0.681 nan 8.250 nan 0.000 0.427 208 S N 1.104 116.788 115.700 -0.026 0.000 2.579 208 S HA 0.752 5.222 4.470 -0.000 0.000 0.272 208 S C -1.406 173.264 174.600 0.117 0.000 1.141 208 S CA -0.838 57.356 58.200 -0.010 0.000 0.843 208 S CB 1.155 64.327 63.200 -0.047 0.000 1.122 208 S HN 0.524 nan 8.310 nan 0.000 0.468 209 F N -0.254 119.738 119.950 0.071 0.000 2.664 209 F HA 0.692 5.219 4.527 -0.000 0.000 0.317 209 F C -1.062 174.816 175.800 0.129 0.000 1.108 209 F CA -0.907 57.138 58.000 0.075 0.000 0.957 209 F CB 1.129 40.165 39.000 0.060 0.000 1.365 209 F HN 0.375 nan 8.300 nan 0.000 0.475 210 N N 1.772 120.644 118.700 0.288 0.000 2.372 210 N HA 0.231 4.971 4.740 -0.000 0.000 0.285 210 N C 0.546 176.247 175.510 0.318 0.000 1.008 210 N CA -0.561 52.600 53.050 0.186 0.000 0.880 210 N CB 2.354 40.908 38.487 0.112 0.000 1.239 210 N HN 0.685 nan 8.380 nan 0.000 0.484 211 R N 1.841 122.495 120.500 0.257 0.000 2.105 211 R HA -0.085 4.254 4.340 -0.000 0.000 0.239 211 R C -0.065 176.317 176.300 0.137 0.000 1.135 211 R CA 1.219 57.443 56.100 0.207 0.000 0.967 211 R CB -0.135 30.152 30.300 -0.023 0.000 0.861 211 R HN 0.646 nan 8.270 nan 0.000 0.442 212 N N 1.208 119.967 118.700 0.099 0.000 2.645 212 N HA 0.104 4.844 4.740 -0.000 0.000 0.233 212 N C -0.804 174.748 175.510 0.071 0.000 1.058 212 N CA 0.037 53.128 53.050 0.068 0.000 0.942 212 N CB 1.631 40.143 38.487 0.041 0.000 1.210 212 N HN 0.174 nan 8.380 nan 0.000 0.512 213 E N 0.669 120.914 120.200 0.075 0.000 2.432 213 E HA 0.480 4.830 4.350 -0.000 0.000 0.279 213 E C -1.270 175.362 176.600 0.054 0.000 1.099 213 E CA -0.615 55.823 56.400 0.063 0.000 0.859 213 E CB 1.599 31.346 29.700 0.077 0.000 1.402 213 E HN 0.613 nan 8.360 nan 0.000 0.451 214 C N 0.000 119.326 119.300 0.043 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.039 59.018 0.035 0.000 1.963 214 C CB 0.000 27.763 27.740 0.038 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568