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 2j4k_1_F DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYXXXXX DATA SEQUENCE XXXXXKLIPH LTTQDLRKIX XXXXXXXAGT YELLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.244 176.300 -0.094 0.000 1.140 1 M CA 0.000 55.166 55.300 -0.223 0.000 0.988 1 M CB 0.000 32.436 32.600 -0.274 0.000 1.302 2 N N 1.456 120.197 118.700 0.068 0.000 2.405 2 N HA 0.809 5.365 4.740 -0.307 0.000 0.299 2 N C -1.429 174.191 175.510 0.183 0.000 1.075 2 N CA -0.459 52.724 53.050 0.222 0.000 0.884 2 N CB 2.922 41.604 38.487 0.325 0.000 1.194 2 N HN 0.803 nan 8.380 nan 0.000 0.491 3 I N 1.130 121.845 120.570 0.242 0.000 2.828 3 I HA 0.455 4.441 4.170 -0.307 0.000 0.302 3 I C -1.416 174.775 176.117 0.123 0.000 1.101 3 I CA -0.831 60.573 61.300 0.173 0.000 1.031 3 I CB 1.743 39.882 38.000 0.232 0.000 1.231 3 I HN 0.228 nan 8.210 nan 0.000 0.427 4 I N 7.169 127.762 120.570 0.039 0.000 2.433 4 I HA 0.395 4.380 4.170 -0.307 0.000 0.292 4 I C -0.645 175.469 176.117 -0.006 0.000 1.001 4 I CA -0.690 60.606 61.300 -0.006 0.000 1.119 4 I CB 1.713 39.652 38.000 -0.102 0.000 1.289 4 I HN 0.481 nan 8.210 nan 0.000 0.438 5 L N 6.114 127.336 121.223 -0.002 0.000 2.298 5 L HA 0.378 4.533 4.340 -0.307 0.000 0.284 5 L C -0.374 176.465 176.870 -0.050 0.000 1.013 5 L CA -0.872 53.956 54.840 -0.020 0.000 0.824 5 L CB 1.187 43.240 42.059 -0.011 0.000 1.221 5 L HN 0.510 nan 8.230 nan 0.000 0.418 6 K N 6.119 126.485 120.400 -0.056 0.000 2.264 6 K HA 0.384 4.519 4.320 -0.307 0.000 0.277 6 K C -0.922 175.653 176.600 -0.040 0.000 1.067 6 K CA -0.347 55.901 56.287 -0.065 0.000 0.900 6 K CB 0.574 33.030 32.500 -0.073 0.000 1.124 6 K HN 0.370 nan 8.250 nan 0.000 0.469 7 I N 3.696 124.237 120.570 -0.048 0.000 2.312 7 I HA 0.127 4.113 4.170 -0.307 0.000 0.291 7 I C 0.425 176.596 176.117 0.090 0.000 1.031 7 I CA -0.310 60.953 61.300 -0.063 0.000 1.293 7 I CB 0.524 38.370 38.000 -0.257 0.000 1.403 7 I HN 0.732 nan 8.210 nan 0.000 0.484 8 S N 4.384 120.181 115.700 0.162 0.000 2.563 8 S HA 0.112 4.398 4.470 -0.307 0.000 0.284 8 S C 1.595 176.402 174.600 0.344 0.000 1.331 8 S CA 0.296 58.639 58.200 0.237 0.000 1.047 8 S CB 0.873 64.250 63.200 0.295 0.000 0.859 8 S HN 0.869 nan 8.310 nan 0.000 0.514 9 G N 3.615 112.606 108.800 0.317 0.000 2.448 9 G HA2 -0.160 3.615 3.960 -0.307 0.000 0.219 9 G HA3 -0.160 3.615 3.960 -0.307 0.000 0.219 9 G C 1.356 176.507 174.900 0.418 0.000 1.127 9 G CA 0.609 45.951 45.100 0.404 0.000 0.766 9 G HN 0.822 nan 8.290 nan 0.000 0.552 10 K N -0.471 120.125 120.400 0.326 0.000 2.103 10 K HA -0.102 4.033 4.320 -0.307 0.000 0.207 10 K C 2.031 178.754 176.600 0.205 0.000 1.048 10 K CA 1.066 57.517 56.287 0.273 0.000 0.930 10 K CB -0.343 32.334 32.500 0.295 0.000 0.716 10 K HN 0.360 nan 8.250 nan 0.000 0.444 11 F N 0.713 120.621 119.950 -0.069 0.000 2.184 11 F HA -0.243 4.104 4.527 -0.299 0.000 0.301 11 F C 1.254 176.676 175.800 -0.630 0.000 1.076 11 F CA 1.517 59.097 58.000 -0.699 0.000 1.295 11 F CB -0.052 38.312 39.000 -1.060 0.000 1.026 11 F HN -0.074 nan 8.300 nan 0.000 0.494 12 F N -0.406 119.584 119.950 0.067 0.000 2.765 12 F HA 0.095 4.436 4.527 -0.311 0.000 0.302 12 F C 1.533 177.321 175.800 -0.020 0.000 1.111 12 F CA 0.038 58.046 58.000 0.014 0.000 1.359 12 F CB -0.393 38.673 39.000 0.111 0.000 1.097 12 F HN -0.127 nan 8.300 nan 0.000 0.577 13 D N 0.277 120.745 120.400 0.113 0.000 2.340 13 D HA 0.002 4.458 4.640 -0.307 0.000 0.220 13 D C 0.630 176.939 176.300 0.014 0.000 1.039 13 D CA 0.391 54.442 54.000 0.084 0.000 0.866 13 D CB -0.045 40.817 40.800 0.103 0.000 0.913 13 D HN 0.374 nan 8.370 nan 0.000 0.523 14 E N 0.419 120.578 120.200 -0.068 0.000 2.322 14 E HA 0.128 4.294 4.350 -0.307 0.000 0.257 14 E C 0.163 176.717 176.600 -0.076 0.000 1.155 14 E CA -0.424 55.923 56.400 -0.088 0.000 0.936 14 E CB 0.888 30.485 29.700 -0.172 0.000 1.130 14 E HN -0.082 nan 8.360 nan 0.000 0.465 15 D N 0.622 120.984 120.400 -0.062 0.000 2.319 15 D HA 0.027 4.483 4.640 -0.307 0.000 0.230 15 D C -0.437 175.826 176.300 -0.062 0.000 1.094 15 D CA 0.467 54.442 54.000 -0.042 0.000 0.856 15 D CB 0.007 40.792 40.800 -0.025 0.000 0.915 15 D HN 0.213 nan 8.370 nan 0.000 0.517 16 N N 0.372 119.002 118.700 -0.117 0.000 2.431 16 N HA 0.016 4.572 4.740 -0.307 0.000 0.275 16 N C -0.377 174.978 175.510 -0.257 0.000 1.091 16 N CA -0.390 52.579 53.050 -0.134 0.000 0.922 16 N CB 2.082 40.507 38.487 -0.103 0.000 1.666 16 N HN -0.186 nan 8.380 nan 0.000 0.484 17 V N -0.370 119.415 119.914 -0.215 0.000 3.078 17 V HA 0.400 4.336 4.120 -0.307 0.000 0.344 17 V C 0.431 176.453 176.094 -0.120 0.000 1.409 17 V CA -0.031 62.081 62.300 -0.314 0.000 1.146 17 V CB 0.239 31.952 31.823 -0.184 0.000 1.126 17 V HN 0.410 nan 8.190 nan 0.000 0.513 18 D N 2.672 123.021 120.400 -0.086 0.000 2.280 18 D HA -0.190 4.266 4.640 -0.307 0.000 0.206 18 D C 1.809 178.113 176.300 0.006 0.000 0.988 18 D CA 1.808 55.794 54.000 -0.022 0.000 0.886 18 D CB -0.178 40.608 40.800 -0.023 0.000 0.914 18 D HN 0.658 nan 8.370 nan 0.000 0.473 19 N N 0.574 119.266 118.700 -0.014 0.000 2.192 19 N HA -0.166 4.390 4.740 -0.307 0.000 0.188 19 N C 1.861 177.457 175.510 0.143 0.000 1.013 19 N CA 0.551 53.645 53.050 0.074 0.000 0.863 19 N CB -0.504 38.036 38.487 0.089 0.000 0.990 19 N HN 0.329 nan 8.380 nan 0.000 0.430 20 L N 0.621 121.948 121.223 0.173 0.000 2.191 20 L HA -0.074 4.082 4.340 -0.307 0.000 0.212 20 L C 2.040 178.961 176.870 0.084 0.000 1.103 20 L CA 0.482 55.407 54.840 0.142 0.000 0.769 20 L CB -0.327 41.827 42.059 0.159 0.000 0.908 20 L HN 0.072 nan 8.230 nan 0.000 0.438 21 I N -0.648 119.963 120.570 0.069 0.000 2.286 21 I HA -0.211 3.775 4.170 -0.307 0.000 0.248 21 I C 2.532 178.676 176.117 0.045 0.000 1.115 21 I CA 1.287 62.618 61.300 0.052 0.000 1.392 21 I CB -0.962 37.061 38.000 0.040 0.000 1.065 21 I HN 0.075 nan 8.210 nan 0.000 0.418 22 V N 0.766 120.708 119.914 0.047 0.000 2.358 22 V HA -0.227 3.709 4.120 -0.307 0.000 0.246 22 V C 2.537 178.651 176.094 0.033 0.000 1.047 22 V CA 1.128 63.452 62.300 0.039 0.000 1.035 22 V CB -0.661 31.189 31.823 0.045 0.000 0.658 22 V HN 0.298 nan 8.190 nan 0.000 0.452 23 L N 0.197 121.442 121.223 0.037 0.000 2.042 23 L HA -0.161 3.995 4.340 -0.307 0.000 0.210 23 L C 2.545 179.430 176.870 0.024 0.000 1.076 23 L CA 1.936 56.788 54.840 0.020 0.000 0.749 23 L CB -0.837 41.224 42.059 0.002 0.000 0.893 23 L HN 0.148 nan 8.230 nan 0.000 0.432 24 R N -0.373 120.148 120.500 0.036 0.000 2.122 24 R HA -0.260 3.895 4.340 -0.307 0.000 0.236 24 R C 2.345 178.664 176.300 0.031 0.000 1.129 24 R CA 2.260 58.384 56.100 0.039 0.000 0.925 24 R CB -0.835 29.492 30.300 0.044 0.000 0.850 24 R HN 0.523 nan 8.270 nan 0.000 0.431 25 Q N 0.364 120.180 119.800 0.026 0.000 2.084 25 Q HA -0.071 4.085 4.340 -0.307 0.000 0.202 25 Q C 1.973 177.979 176.000 0.011 0.000 0.978 25 Q CA 2.356 58.171 55.803 0.019 0.000 0.844 25 Q CB -0.240 28.508 28.738 0.017 0.000 0.898 25 Q HN 0.302 nan 8.270 nan 0.000 0.426 26 S N 0.182 115.885 115.700 0.006 0.000 2.359 26 S HA -0.189 4.097 4.470 -0.307 0.000 0.223 26 S C 1.898 176.491 174.600 -0.011 0.000 1.039 26 S CA 1.638 59.831 58.200 -0.011 0.000 1.042 26 S CB -0.518 62.674 63.200 -0.012 0.000 0.915 26 S HN 0.463 nan 8.310 nan 0.000 0.439 27 I N 1.400 121.976 120.570 0.010 0.000 2.286 27 I HA -0.215 3.770 4.170 -0.307 0.000 0.248 27 I C 2.480 178.617 176.117 0.034 0.000 1.115 27 I CA 1.195 62.512 61.300 0.029 0.000 1.392 27 I CB -0.318 37.709 38.000 0.045 0.000 1.065 27 I HN 0.216 nan 8.210 nan 0.000 0.418 28 K N 0.789 121.206 120.400 0.028 0.000 1.991 28 K HA -0.228 3.907 4.320 -0.307 0.000 0.212 28 K C 2.097 178.715 176.600 0.030 0.000 1.049 28 K CA 1.897 58.202 56.287 0.030 0.000 0.932 28 K CB -0.187 32.328 32.500 0.025 0.000 0.717 28 K HN 0.340 nan 8.250 nan 0.000 0.441 29 E N 0.620 120.829 120.200 0.016 0.000 2.051 29 E HA -0.200 3.966 4.350 -0.307 0.000 0.192 29 E C 1.971 178.580 176.600 0.015 0.000 0.991 29 E CA 0.810 57.217 56.400 0.011 0.000 0.799 29 E CB -0.105 29.590 29.700 -0.008 0.000 0.748 29 E HN 0.058 nan 8.360 nan 0.000 0.449 30 L N 1.050 122.260 121.223 -0.021 0.000 2.051 30 L HA -0.245 3.910 4.340 -0.307 0.000 0.214 30 L C 2.166 179.121 176.870 0.141 0.000 1.076 30 L CA 2.126 56.931 54.840 -0.058 0.000 0.758 30 L CB -0.851 41.154 42.059 -0.089 0.000 0.890 30 L HN 0.103 nan 8.230 nan 0.000 0.433 31 A N -1.161 121.730 122.820 0.118 0.000 1.898 31 A HA -0.205 3.931 4.320 -0.307 0.000 0.216 31 A C 1.931 179.592 177.584 0.127 0.000 1.181 31 A CA 1.718 53.835 52.037 0.133 0.000 0.620 31 A CB -0.793 18.252 19.000 0.076 0.000 0.819 31 A HN 0.482 nan 8.150 nan 0.000 0.442 32 D N 0.300 120.757 120.400 0.095 0.000 2.263 32 D HA -0.084 4.372 4.640 -0.307 0.000 0.208 32 D C 1.135 177.504 176.300 0.114 0.000 0.971 32 D CA 0.789 54.837 54.000 0.080 0.000 0.867 32 D CB -0.186 40.646 40.800 0.054 0.000 0.929 32 D HN 0.407 nan 8.370 nan 0.000 0.492 33 N N -0.316 118.497 118.700 0.189 0.000 2.398 33 N HA 0.079 4.634 4.740 -0.307 0.000 0.188 33 N C 1.129 176.836 175.510 0.328 0.000 1.122 33 N CA 0.759 53.979 53.050 0.284 0.000 0.866 33 N CB 1.112 39.807 38.487 0.347 0.000 0.970 33 N HN 0.216 nan 8.380 nan 0.000 0.462 34 G N 0.586 109.519 108.800 0.222 0.000 2.141 34 G HA2 -0.250 3.526 3.960 -0.307 0.000 0.242 34 G HA3 -0.250 3.526 3.960 -0.307 0.000 0.242 34 G C -0.262 174.645 174.900 0.013 0.000 0.982 34 G CA -0.390 44.752 45.100 0.069 0.000 0.662 34 G HN 0.204 nan 8.290 nan 0.000 0.527 35 F N 1.178 121.153 119.950 0.041 0.000 2.394 35 F HA 0.671 5.010 4.527 -0.312 0.000 0.340 35 F C 1.203 177.046 175.800 0.072 0.000 1.105 35 F CA -0.594 57.444 58.000 0.064 0.000 1.124 35 F CB 0.977 40.015 39.000 0.064 0.000 1.145 35 F HN -0.071 nan 8.300 nan 0.000 0.505 36 R N 1.522 122.184 120.500 0.270 0.000 2.604 36 R HA 0.787 4.943 4.340 -0.307 0.000 0.287 36 R C -1.431 175.107 176.300 0.397 0.000 0.970 36 R CA -0.977 55.264 56.100 0.234 0.000 0.946 36 R CB 2.267 32.674 30.300 0.178 0.000 1.127 36 R HN 0.414 nan 8.270 nan 0.000 0.473 37 V N 1.022 121.160 119.914 0.373 0.000 2.709 37 V HA 0.545 4.481 4.120 -0.307 0.000 0.308 37 V C 0.046 176.452 176.094 0.520 0.000 1.062 37 V CA -0.775 61.760 62.300 0.391 0.000 0.901 37 V CB 2.146 34.102 31.823 0.222 0.000 1.003 37 V HN 0.964 nan 8.190 nan 0.000 0.425 38 G N 4.050 113.118 108.800 0.446 0.000 2.452 38 G HA2 0.814 4.590 3.960 -0.307 0.000 0.324 38 G HA3 0.814 4.590 3.960 -0.307 0.000 0.324 38 G C -1.158 173.853 174.900 0.185 0.000 1.214 38 G CA -0.549 44.804 45.100 0.423 0.000 0.947 38 G HN 0.584 nan 8.290 nan 0.000 0.478 39 I N 0.934 121.594 120.570 0.151 0.000 2.545 39 I HA 0.443 4.429 4.170 -0.307 0.000 0.292 39 I C -0.723 175.379 176.117 -0.025 0.000 1.040 39 I CA -1.114 60.209 61.300 0.038 0.000 1.068 39 I CB 2.548 40.565 38.000 0.029 0.000 1.251 39 I HN 0.076 nan 8.210 nan 0.000 0.424 40 V N 3.561 123.423 119.914 -0.086 0.000 2.531 40 V HA 0.462 4.398 4.120 -0.307 0.000 0.301 40 V C -0.001 176.023 176.094 -0.115 0.000 1.034 40 V CA -0.511 61.697 62.300 -0.154 0.000 0.865 40 V CB 2.156 33.844 31.823 -0.224 0.000 0.995 40 V HN 0.883 nan 8.190 nan 0.000 0.424 41 T N 1.590 116.064 114.554 -0.132 0.000 2.895 41 T HA 0.780 4.946 4.350 -0.307 0.000 0.283 41 T C 0.346 174.978 174.700 -0.113 0.000 1.014 41 T CA -0.257 61.798 62.100 -0.075 0.000 1.037 41 T CB 1.831 70.603 68.868 -0.160 0.000 1.006 41 T HN 0.870 nan 8.240 nan 0.000 0.468 42 G N 0.123 108.921 108.800 -0.003 0.000 2.547 42 G HA2 0.509 4.285 3.960 -0.307 0.000 0.291 42 G HA3 0.509 4.285 3.960 -0.307 0.000 0.291 42 G C 0.913 175.773 174.900 -0.067 0.000 1.211 42 G CA -0.522 44.569 45.100 -0.016 0.000 0.950 42 G HN 1.000 nan 8.290 nan 0.000 0.504 43 G N -1.205 107.578 108.800 -0.029 0.000 2.411 43 G HA2 0.416 4.192 3.960 -0.307 0.000 0.213 43 G HA3 0.416 4.192 3.960 -0.307 0.000 0.213 43 G C 1.210 176.133 174.900 0.038 0.000 1.166 43 G CA 1.035 46.118 45.100 -0.028 0.000 0.802 43 G HN 1.977 nan 8.290 nan 0.000 0.533 44 G N -0.235 108.630 108.800 0.108 0.000 2.601 44 G HA2 -0.178 3.598 3.960 -0.307 0.000 0.252 44 G HA3 -0.178 3.598 3.960 -0.307 0.000 0.252 44 G C 1.442 176.420 174.900 0.130 0.000 1.294 44 G CA 1.252 46.446 45.100 0.157 0.000 0.912 44 G HN 1.388 nan 8.290 nan 0.000 0.574 45 S N -1.624 114.156 115.700 0.134 0.000 2.423 45 S HA -0.056 4.229 4.470 -0.307 0.000 0.231 45 S C 2.211 176.889 174.600 0.130 0.000 1.014 45 S CA 2.487 60.757 58.200 0.115 0.000 0.965 45 S CB -0.525 62.736 63.200 0.102 0.000 0.785 45 S HN 1.138 nan 8.310 nan 0.000 0.495 46 T N 2.466 117.105 114.554 0.141 0.000 2.777 46 T HA 0.137 4.303 4.350 -0.307 0.000 0.266 46 T C 2.231 177.078 174.700 0.246 0.000 1.040 46 T CA 1.300 63.519 62.100 0.197 0.000 1.141 46 T CB -0.777 68.171 68.868 0.134 0.000 0.868 46 T HN 0.637 nan 8.240 nan 0.000 0.444 47 A N 1.928 124.838 122.820 0.150 0.000 1.858 47 A HA -0.111 4.025 4.320 -0.307 0.000 0.216 47 A C 2.379 180.062 177.584 0.164 0.000 1.190 47 A CA 1.385 53.507 52.037 0.141 0.000 0.617 47 A CB -0.514 18.533 19.000 0.078 0.000 0.827 47 A HN 0.383 nan 8.150 nan 0.000 0.443 48 R N -1.068 119.510 120.500 0.131 0.000 2.091 48 R HA -0.119 4.037 4.340 -0.307 0.000 0.238 48 R C 2.541 178.900 176.300 0.098 0.000 1.136 48 R CA 1.403 57.567 56.100 0.107 0.000 0.959 48 R CB -0.343 30.011 30.300 0.089 0.000 0.856 48 R HN 0.511 nan 8.270 nan 0.000 0.437 49 R N 0.082 120.646 120.500 0.106 0.000 2.081 49 R HA -0.176 3.980 4.340 -0.307 0.000 0.235 49 R C 1.736 178.017 176.300 -0.032 0.000 1.131 49 R CA 1.665 57.784 56.100 0.032 0.000 0.960 49 R CB -0.200 30.114 30.300 0.024 0.000 0.856 49 R HN 0.253 nan 8.270 nan 0.000 0.436 50 Y N 0.421 120.750 120.300 0.048 0.000 2.263 50 Y HA -0.065 4.302 4.550 -0.305 0.000 0.292 50 Y C 2.208 178.142 175.900 0.056 0.000 1.130 50 Y CA 1.149 59.281 58.100 0.052 0.000 1.179 50 Y CB -0.119 38.380 38.460 0.065 0.000 0.998 50 Y HN 0.007 nan 8.280 nan 0.000 0.532 51 I N 0.102 120.786 120.570 0.190 0.000 2.208 51 I HA -0.342 3.644 4.170 -0.307 0.000 0.245 51 I C 2.535 178.701 176.117 0.081 0.000 1.097 51 I CA 1.578 62.957 61.300 0.131 0.000 1.363 51 I CB -0.289 37.777 38.000 0.110 0.000 1.051 51 I HN 0.137 nan 8.210 nan 0.000 0.413 52 K N 0.836 121.268 120.400 0.053 0.000 2.057 52 K HA -0.205 3.931 4.320 -0.307 0.000 0.206 52 K C 2.229 178.831 176.600 0.003 0.000 1.050 52 K CA 1.316 57.617 56.287 0.024 0.000 0.935 52 K CB -0.064 32.443 32.500 0.011 0.000 0.715 52 K HN 0.088 nan 8.250 nan 0.000 0.439 53 L N 1.239 122.443 121.223 -0.030 0.000 2.046 53 L HA -0.112 4.043 4.340 -0.307 0.000 0.208 53 L C 2.316 179.182 176.870 -0.008 0.000 1.077 53 L CA 2.072 56.879 54.840 -0.055 0.000 0.747 53 L CB -0.741 41.225 42.059 -0.153 0.000 0.896 53 L HN 0.274 nan 8.230 nan 0.000 0.432 54 A N -0.906 121.933 122.820 0.032 0.000 1.898 54 A HA -0.221 3.914 4.320 -0.307 0.000 0.216 54 A C 2.509 180.125 177.584 0.053 0.000 1.181 54 A CA 1.600 53.674 52.037 0.061 0.000 0.620 54 A CB -0.576 18.492 19.000 0.113 0.000 0.819 54 A HN 0.438 nan 8.150 nan 0.000 0.442 55 R N 0.064 120.595 120.500 0.052 0.000 2.081 55 R HA -0.156 4.000 4.340 -0.307 0.000 0.235 55 R C 1.856 178.174 176.300 0.030 0.000 1.131 55 R CA 1.734 57.861 56.100 0.046 0.000 0.960 55 R CB -0.302 30.025 30.300 0.044 0.000 0.856 55 R HN 0.657 nan 8.270 nan 0.000 0.436 56 E N 0.372 120.583 120.200 0.019 0.000 2.267 56 E HA -0.174 3.992 4.350 -0.307 0.000 0.197 56 E C 1.577 178.183 176.600 0.010 0.000 0.998 56 E CA 1.369 57.775 56.400 0.010 0.000 0.830 56 E CB -0.086 29.614 29.700 0.000 0.000 0.751 56 E HN 0.627 nan 8.360 nan 0.000 0.491 57 I N -4.360 116.218 120.570 0.013 0.000 3.928 57 I HA 0.389 4.375 4.170 -0.307 0.000 0.335 57 I C 1.050 177.176 176.117 0.014 0.000 1.325 57 I CA 0.298 61.604 61.300 0.010 0.000 1.107 57 I CB 0.441 38.445 38.000 0.006 0.000 1.014 57 I HN 0.048 nan 8.210 nan 0.000 0.400 58 G N 2.088 110.902 108.800 0.023 0.000 2.132 58 G HA2 -0.177 3.599 3.960 -0.307 0.000 0.234 58 G HA3 -0.177 3.599 3.960 -0.307 0.000 0.234 58 G C 0.056 174.980 174.900 0.039 0.000 0.989 58 G CA -0.295 44.822 45.100 0.028 0.000 0.676 58 G HN 0.298 nan 8.290 nan 0.000 0.522 59 I N 1.857 122.457 120.570 0.050 0.000 2.648 59 I HA 0.312 4.297 4.170 -0.307 0.000 0.284 59 I C 1.714 177.904 176.117 0.121 0.000 1.153 59 I CA 0.339 61.685 61.300 0.076 0.000 1.426 59 I CB 0.017 38.074 38.000 0.096 0.000 1.381 59 I HN 0.217 nan 8.210 nan 0.000 0.571 60 G N 4.307 113.214 108.800 0.179 0.000 2.630 60 G HA2 -0.014 3.762 3.960 -0.307 0.000 0.236 60 G HA3 -0.014 3.762 3.960 -0.307 0.000 0.236 60 G C 0.883 175.891 174.900 0.180 0.000 1.248 60 G CA -0.201 45.021 45.100 0.203 0.000 0.844 60 G HN 0.771 nan 8.290 nan 0.000 0.588 61 E N 0.978 121.238 120.200 0.100 0.000 2.085 61 E HA -0.148 4.018 4.350 -0.307 0.000 0.194 61 E C 2.700 179.304 176.600 0.007 0.000 0.994 61 E CA 1.977 58.409 56.400 0.052 0.000 0.801 61 E CB -0.329 29.387 29.700 0.028 0.000 0.743 61 E HN 0.519 nan 8.360 nan 0.000 0.453 62 A N -0.538 122.243 122.820 -0.064 0.000 1.883 62 A HA -0.191 3.945 4.320 -0.307 0.000 0.217 62 A C 1.986 179.389 177.584 -0.302 0.000 1.186 62 A CA 1.691 53.586 52.037 -0.237 0.000 0.624 62 A CB -0.963 17.790 19.000 -0.413 0.000 0.822 62 A HN 0.439 nan 8.150 nan 0.000 0.444 63 Y N -0.122 120.211 120.300 0.054 0.000 2.439 63 Y HA 0.048 4.415 4.550 -0.305 0.000 0.292 63 Y C 2.071 178.021 175.900 0.083 0.000 1.130 63 Y CA 0.677 58.821 58.100 0.074 0.000 1.254 63 Y CB -0.331 38.172 38.460 0.071 0.000 1.000 63 Y HN 0.170 nan 8.280 nan 0.000 0.554 64 L N -0.545 120.774 121.223 0.161 0.000 2.072 64 L HA -0.186 3.970 4.340 -0.307 0.000 0.205 64 L C 1.825 178.750 176.870 0.090 0.000 1.079 64 L CA 1.223 56.142 54.840 0.131 0.000 0.752 64 L CB -0.393 41.725 42.059 0.099 0.000 0.906 64 L HN 0.146 nan 8.230 nan 0.000 0.436 65 D N 0.014 120.436 120.400 0.037 0.000 2.144 65 D HA -0.153 4.303 4.640 -0.307 0.000 0.199 65 D C 2.170 178.469 176.300 -0.002 0.000 0.984 65 D CA 0.992 54.993 54.000 0.001 0.000 0.834 65 D CB 0.021 40.798 40.800 -0.038 0.000 0.955 65 D HN 0.076 nan 8.370 nan 0.000 0.465 66 L N 0.540 121.773 121.223 0.016 0.000 2.083 66 L HA -0.083 4.073 4.340 -0.307 0.000 0.209 66 L C 2.385 179.347 176.870 0.153 0.000 1.083 66 L CA 1.038 55.905 54.840 0.045 0.000 0.752 66 L CB -0.734 41.398 42.059 0.122 0.000 0.899 66 L HN 0.084 nan 8.230 nan 0.000 0.433 67 L N -1.506 119.834 121.223 0.195 0.000 2.093 67 L HA -0.108 4.048 4.340 -0.307 0.000 0.208 67 L C 2.416 179.369 176.870 0.138 0.000 1.085 67 L CA 1.162 56.133 54.840 0.217 0.000 0.755 67 L CB -1.027 41.166 42.059 0.224 0.000 0.904 67 L HN 0.382 nan 8.230 nan 0.000 0.435 68 G N -0.011 108.840 108.800 0.085 0.000 2.422 68 G HA2 -0.160 3.616 3.960 -0.307 0.000 0.218 68 G HA3 -0.160 3.616 3.960 -0.307 0.000 0.218 68 G C 1.597 176.481 174.900 -0.026 0.000 1.140 68 G CA 0.346 45.470 45.100 0.039 0.000 0.775 68 G HN 0.248 nan 8.290 nan 0.000 0.545 69 I N -1.011 119.512 120.570 -0.078 0.000 2.252 69 I HA -0.121 3.865 4.170 -0.307 0.000 0.245 69 I C 2.555 178.525 176.117 -0.245 0.000 1.102 69 I CA 0.876 62.050 61.300 -0.210 0.000 1.385 69 I CB -0.202 37.614 38.000 -0.307 0.000 1.064 69 I HN 0.256 nan 8.210 nan 0.000 0.414 70 W N 0.727 121.996 121.300 -0.050 0.000 2.358 70 W HA -0.168 4.312 4.660 -0.299 0.000 0.303 70 W C 2.773 179.228 176.519 -0.108 0.000 1.208 70 W CA 1.101 58.407 57.345 -0.066 0.000 1.274 70 W CB -0.304 29.112 29.460 -0.074 0.000 1.138 70 W HN 0.078 nan 8.180 nan 0.000 0.515 71 A N 0.294 123.162 122.820 0.081 0.000 1.908 71 A HA -0.296 3.840 4.320 -0.307 0.000 0.218 71 A C 2.042 179.583 177.584 -0.071 0.000 1.181 71 A CA 2.628 54.653 52.037 -0.021 0.000 0.627 71 A CB -1.417 17.575 19.000 -0.013 0.000 0.818 71 A HN 0.291 nan 8.150 nan 0.000 0.445 72 S N -0.494 115.145 115.700 -0.102 0.000 2.423 72 S HA -0.139 4.147 4.470 -0.307 0.000 0.231 72 S C 1.951 176.426 174.600 -0.209 0.000 1.014 72 S CA 1.149 59.238 58.200 -0.187 0.000 0.965 72 S CB -0.398 62.691 63.200 -0.185 0.000 0.785 72 S HN 0.604 nan 8.310 nan 0.000 0.495 73 R N 0.032 120.456 120.500 -0.127 0.000 2.115 73 R HA 0.155 4.311 4.340 -0.307 0.000 0.226 73 R C 2.271 178.579 176.300 0.014 0.000 1.100 73 R CA 1.050 57.092 56.100 -0.097 0.000 0.980 73 R CB -0.541 29.767 30.300 0.013 0.000 0.875 73 R HN 0.381 nan 8.270 nan 0.000 0.445 74 L N 1.445 122.706 121.223 0.064 0.000 2.046 74 L HA -0.170 3.985 4.340 -0.307 0.000 0.208 74 L C 1.180 177.997 176.870 -0.088 0.000 1.077 74 L CA 1.888 56.767 54.840 0.066 0.000 0.747 74 L CB -0.560 41.504 42.059 0.008 0.000 0.896 74 L HN 0.148 nan 8.230 nan 0.000 0.432 75 N N -0.821 117.704 118.700 -0.293 0.000 2.223 75 N HA -0.146 4.410 4.740 -0.307 0.000 0.185 75 N C 1.817 177.091 175.510 -0.393 0.000 1.016 75 N CA 0.905 53.587 53.050 -0.614 0.000 0.863 75 N CB -0.199 37.470 38.487 -1.363 0.000 0.983 75 N HN 0.519 nan 8.380 nan 0.000 0.429 76 A N 0.630 123.252 122.820 -0.330 0.000 1.877 76 A HA -0.161 3.975 4.320 -0.307 0.000 0.216 76 A C 1.661 179.022 177.584 -0.370 0.000 1.186 76 A CA 1.174 53.018 52.037 -0.322 0.000 0.620 76 A CB -0.883 17.877 19.000 -0.400 0.000 0.822 76 A HN 0.291 nan 8.150 nan 0.000 0.443 77 Y N -0.670 119.424 120.300 -0.343 0.000 2.181 77 Y HA -0.164 4.207 4.550 -0.299 0.000 0.288 77 Y C 2.253 177.714 175.900 -0.731 0.000 1.146 77 Y CA 1.384 59.075 58.100 -0.682 0.000 1.164 77 Y CB -0.580 37.459 38.460 -0.703 0.000 0.982 77 Y HN 0.351 nan 8.280 nan 0.000 0.515 78 L N -0.596 120.526 121.223 -0.167 0.000 1.989 78 L HA -0.179 3.977 4.340 -0.307 0.000 0.211 78 L C 2.193 179.119 176.870 0.094 0.000 1.071 78 L CA 1.618 56.482 54.840 0.039 0.000 0.749 78 L CB -1.045 41.110 42.059 0.159 0.000 0.890 78 L HN 0.040 nan 8.230 nan 0.000 0.431 79 V N -0.250 119.717 119.914 0.088 0.000 2.343 79 V HA -0.344 3.592 4.120 -0.307 0.000 0.247 79 V C 2.625 178.754 176.094 0.058 0.000 1.051 79 V CA 2.233 64.596 62.300 0.105 0.000 1.036 79 V CB -0.590 31.289 31.823 0.093 0.000 0.654 79 V HN 0.647 nan 8.190 nan 0.000 0.451 80 M N -0.674 118.905 119.600 -0.036 0.000 2.117 80 M HA -0.182 4.114 4.480 -0.307 0.000 0.262 80 M C 2.161 178.576 176.300 0.191 0.000 1.065 80 M CA 2.135 57.439 55.300 0.006 0.000 1.114 80 M CB -0.272 32.253 32.600 -0.125 0.000 1.361 80 M HN 0.328 nan 8.290 nan 0.000 0.408 81 F N -0.084 119.925 119.950 0.098 0.000 2.269 81 F HA -0.190 4.154 4.527 -0.305 0.000 0.301 81 F C 2.694 178.537 175.800 0.072 0.000 1.082 81 F CA 0.836 58.888 58.000 0.088 0.000 1.360 81 F CB -0.336 38.724 39.000 0.099 0.000 1.041 81 F HN 0.416 nan 8.300 nan 0.000 0.512 82 S N -0.134 115.722 115.700 0.261 0.000 2.527 82 S HA 0.029 4.314 4.470 -0.307 0.000 0.222 82 S C 1.284 175.962 174.600 0.129 0.000 0.985 82 S CA 0.268 58.572 58.200 0.173 0.000 0.921 82 S CB -0.391 62.902 63.200 0.155 0.000 0.772 82 S HN 0.424 nan 8.310 nan 0.000 0.529 83 L N 0.721 122.022 121.223 0.130 0.000 2.640 83 L HA 0.270 4.425 4.340 -0.307 0.000 0.230 83 L C 0.393 177.321 176.870 0.096 0.000 1.123 83 L CA -0.284 54.615 54.840 0.098 0.000 0.900 83 L CB -0.241 41.870 42.059 0.086 0.000 1.146 83 L HN 0.289 nan 8.230 nan 0.000 0.484 84 Q N 1.145 121.014 119.800 0.115 0.000 3.002 84 Q HA -0.252 3.903 4.340 -0.307 0.000 0.384 84 Q C 0.151 176.192 176.000 0.067 0.000 1.084 84 Q CA 1.221 57.080 55.803 0.094 0.000 1.189 84 Q CB 0.161 28.946 28.738 0.078 0.000 1.072 84 Q HN 0.264 nan 8.270 nan 0.000 0.443 85 D N 0.102 120.540 120.400 0.063 0.000 2.001 85 D HA -0.226 4.230 4.640 -0.307 0.000 0.175 85 D C 0.474 176.806 176.300 0.053 0.000 1.313 85 D CA 1.488 55.519 54.000 0.052 0.000 1.259 85 D CB -0.948 39.877 40.800 0.041 0.000 1.284 85 D HN 0.496 nan 8.370 nan 0.000 0.549 86 L N -0.306 120.952 121.223 0.058 0.000 2.416 86 L HA 0.446 4.602 4.340 -0.307 0.000 0.216 86 L C 1.007 177.915 176.870 0.063 0.000 1.098 86 L CA 0.829 55.702 54.840 0.054 0.000 0.840 86 L CB 0.057 42.148 42.059 0.054 0.000 0.981 86 L HN 0.171 nan 8.230 nan 0.000 0.462 87 A N -1.317 121.551 122.820 0.080 0.000 2.337 87 A HA 0.380 4.516 4.320 -0.307 0.000 0.331 87 A C -1.355 176.303 177.584 0.124 0.000 1.137 87 A CA -0.383 51.714 52.037 0.099 0.000 0.807 87 A CB 0.516 19.572 19.000 0.094 0.000 1.250 87 A HN 0.115 nan 8.150 nan 0.000 0.468 88 Y N 2.789 123.084 120.300 -0.007 0.000 2.465 88 Y HA 0.304 4.671 4.550 -0.305 0.000 0.331 88 Y C 0.326 176.234 175.900 0.014 0.000 1.102 88 Y CA -0.882 57.188 58.100 -0.050 0.000 1.358 88 Y CB 0.606 38.973 38.460 -0.155 0.000 1.213 88 Y HN 0.516 nan 8.280 nan 0.000 0.525 89 M N 8.438 127.796 119.600 -0.405 0.000 3.237 89 M HA 0.108 4.404 4.480 -0.307 0.000 0.266 89 M C -0.736 175.373 176.300 -0.319 0.000 1.456 89 M CA 0.732 55.887 55.300 -0.242 0.000 1.593 89 M CB -1.861 30.692 32.600 -0.079 0.000 1.129 89 M HN 0.719 nan 8.290 nan 0.000 0.547 90 H N 0.038 118.883 119.070 -0.375 0.000 3.153 90 H HA 0.273 4.641 4.556 -0.313 0.000 0.323 90 H C -2.047 173.229 175.328 -0.087 0.000 1.096 90 H CA -0.339 55.580 56.048 -0.215 0.000 1.385 90 H CB 1.675 31.229 29.762 -0.347 0.000 2.027 90 H HN 0.111 nan 8.280 nan 0.000 0.499 91 V N 7.695 127.194 119.914 -0.690 0.000 2.318 91 V HA 0.228 4.164 4.120 -0.307 0.000 0.271 91 V C -1.918 173.815 176.094 -0.602 0.000 1.030 91 V CA -1.251 60.694 62.300 -0.592 0.000 0.844 91 V CB 0.894 32.230 31.823 -0.811 0.000 1.015 91 V HN 0.530 nan 8.190 nan 0.000 0.460 92 P HA 0.159 nan 4.420 nan 0.000 0.271 92 P C -0.408 176.942 177.300 0.082 0.000 1.218 92 P CA -0.160 62.952 63.100 0.019 0.000 0.780 92 P CB 0.996 32.850 31.700 0.258 0.000 0.901 93 Q N 0.234 120.059 119.800 0.042 0.000 2.179 93 Q HA 0.206 4.362 4.340 -0.307 0.000 0.213 93 Q C 0.231 176.146 176.000 -0.141 0.000 0.833 93 Q CA -0.139 55.675 55.803 0.017 0.000 0.990 93 Q CB 0.402 29.116 28.738 -0.038 0.000 1.132 93 Q HN 0.603 nan 8.270 nan 0.000 0.493 94 S N -1.537 113.839 115.700 -0.541 0.000 2.611 94 S HA 0.269 4.554 4.470 -0.307 0.000 0.268 94 S C 0.035 173.815 174.600 -1.366 0.000 1.156 94 S CA -0.835 56.720 58.200 -1.076 0.000 0.817 94 S CB 0.882 63.827 63.200 -0.425 0.000 1.122 94 S HN 0.107 nan 8.310 nan 0.000 0.466 95 L N 1.265 121.759 121.223 -1.215 0.000 2.093 95 L HA 0.114 4.270 4.340 -0.307 0.000 0.208 95 L C 2.336 179.128 176.870 -0.129 0.000 1.085 95 L CA 1.881 56.422 54.840 -0.500 0.000 0.755 95 L CB -0.686 41.254 42.059 -0.199 0.000 0.904 95 L HN 0.898 nan 8.230 nan 0.000 0.435 96 E N -0.484 119.622 120.200 -0.156 0.000 2.051 96 E HA -0.259 3.907 4.350 -0.307 0.000 0.192 96 E C 2.089 178.694 176.600 0.007 0.000 0.991 96 E CA 1.518 57.891 56.400 -0.045 0.000 0.799 96 E CB -0.164 29.504 29.700 -0.054 0.000 0.748 96 E HN 0.587 nan 8.360 nan 0.000 0.449 97 E N 0.017 120.209 120.200 -0.014 0.000 2.110 97 E HA -0.192 3.974 4.350 -0.307 0.000 0.193 97 E C 1.806 178.501 176.600 0.160 0.000 0.988 97 E CA 0.686 57.137 56.400 0.085 0.000 0.804 97 E CB -0.120 29.645 29.700 0.108 0.000 0.745 97 E HN 0.183 nan 8.360 nan 0.000 0.458 98 F N 1.180 121.146 119.950 0.028 0.000 2.134 98 F HA -0.171 3.936 4.527 -0.700 0.000 0.299 98 F C 1.912 177.811 175.800 0.164 0.000 1.097 98 F CA 1.241 59.321 58.000 0.133 0.000 1.264 98 F CB -0.096 38.987 39.000 0.139 0.000 1.001 98 F HN -0.075 nan 8.300 nan 0.000 0.479 99 I N 0.186 120.828 120.570 0.120 0.000 2.264 99 I HA -0.333 3.653 4.170 -0.307 0.000 0.248 99 I C 2.575 178.700 176.117 0.013 0.000 1.111 99 I CA 1.742 63.076 61.300 0.056 0.000 1.382 99 I CB -0.638 37.421 38.000 0.098 0.000 1.060 99 I HN 0.331 nan 8.210 nan 0.000 0.418 100 Q N 0.738 120.555 119.800 0.028 0.000 2.079 100 Q HA -0.229 3.927 4.340 -0.307 0.000 0.200 100 Q C 1.669 177.704 176.000 0.059 0.000 0.974 100 Q CA 1.764 57.585 55.803 0.030 0.000 0.840 100 Q CB 0.117 28.890 28.738 0.057 0.000 0.898 100 Q HN 0.433 nan 8.270 nan 0.000 0.430 101 D N -0.157 120.283 120.400 0.066 0.000 2.117 101 D HA -0.189 4.267 4.640 -0.307 0.000 0.198 101 D C 1.289 177.573 176.300 -0.027 0.000 0.982 101 D CA 0.764 54.782 54.000 0.030 0.000 0.828 101 D CB -0.596 40.329 40.800 0.209 0.000 0.967 101 D HN 0.465 nan 8.370 nan 0.000 0.464 102 W N 1.277 122.341 121.300 -0.394 0.000 2.421 102 W HA -0.101 4.811 4.660 0.421 0.000 0.270 102 W C 1.720 178.127 176.519 -0.187 0.000 1.233 102 W CA 0.760 57.875 57.345 -0.383 0.000 1.226 102 W CB 0.001 29.093 29.460 -0.612 0.000 1.121 102 W HN -0.097 nan 8.180 nan 0.000 0.579 103 S N -0.125 115.523 115.700 -0.087 0.000 2.547 103 S HA -0.168 4.118 4.470 -0.307 0.000 0.235 103 S C 0.791 175.172 174.600 -0.365 0.000 0.980 103 S CA 0.923 58.998 58.200 -0.210 0.000 0.941 103 S CB -0.387 62.686 63.200 -0.210 0.000 0.763 103 S HN 0.350 nan 8.310 nan 0.000 0.532 104 H N -0.193 118.634 119.070 -0.405 0.000 2.539 104 H HA 0.306 4.672 4.556 -0.317 0.000 0.267 104 H C 1.719 176.856 175.328 -0.318 0.000 0.982 104 H CA 0.325 56.142 56.048 -0.386 0.000 1.146 104 H CB -0.253 29.163 29.762 -0.576 0.000 1.382 104 H HN 0.373 nan 8.280 nan 0.000 0.577 105 G N 0.143 108.754 108.800 -0.315 0.000 2.168 105 G HA2 -0.337 3.439 3.960 -0.307 0.000 0.263 105 G HA3 -0.337 3.439 3.960 -0.307 0.000 0.263 105 G C 0.418 175.139 174.900 -0.299 0.000 0.977 105 G CA 0.612 45.513 45.100 -0.331 0.000 0.659 105 G HN 0.421 nan 8.290 nan 0.000 0.533 106 K N -0.926 119.317 120.400 -0.262 0.000 2.354 106 K HA 0.691 4.827 4.320 -0.307 0.000 0.238 106 K C 0.419 176.917 176.600 -0.170 0.000 1.068 106 K CA -0.954 55.246 56.287 -0.144 0.000 0.925 106 K CB 1.768 34.271 32.500 0.004 0.000 1.286 106 K HN -0.002 nan 8.250 nan 0.000 0.500 107 V N 1.775 121.679 119.914 -0.017 0.000 2.715 107 V HA 0.105 4.041 4.120 -0.307 0.000 0.299 107 V C -0.292 175.899 176.094 0.162 0.000 1.054 107 V CA -0.255 62.097 62.300 0.087 0.000 1.077 107 V CB 1.161 33.047 31.823 0.106 0.000 0.972 107 V HN 0.337 nan 8.190 nan 0.000 0.484 108 V N 5.405 125.497 119.914 0.297 0.000 2.487 108 V HA 0.450 4.386 4.120 -0.307 0.000 0.298 108 V C -0.322 175.947 176.094 0.291 0.000 1.028 108 V CA -0.563 61.927 62.300 0.317 0.000 0.860 108 V CB 2.014 34.080 31.823 0.404 0.000 0.991 108 V HN 0.603 nan 8.190 nan 0.000 0.427 109 V N 3.612 123.614 119.914 0.147 0.000 2.417 109 V HA 0.696 4.632 4.120 -0.307 0.000 0.291 109 V C 0.133 176.214 176.094 -0.022 0.000 1.024 109 V CA -0.229 62.096 62.300 0.042 0.000 0.861 109 V CB 1.673 33.466 31.823 -0.050 0.000 0.985 109 V HN 0.931 nan 8.190 nan 0.000 0.436 110 T N 2.952 117.482 114.554 -0.041 0.000 2.906 110 T HA 0.797 4.963 4.350 -0.307 0.000 0.295 110 T C 0.224 174.785 174.700 -0.231 0.000 1.075 110 T CA 0.310 62.351 62.100 -0.099 0.000 1.005 110 T CB 1.887 70.768 68.868 0.021 0.000 1.136 110 T HN 0.913 nan 8.240 nan 0.000 0.498 111 G N 0.698 109.337 108.800 -0.268 0.000 3.008 111 G HA2 0.669 4.445 3.960 -0.307 0.000 0.181 111 G HA3 0.669 4.445 3.960 -0.307 0.000 0.181 111 G C 0.452 175.100 174.900 -0.421 0.000 1.309 111 G CA -0.264 44.651 45.100 -0.310 0.000 1.009 111 G HN 0.989 nan 8.290 nan 0.000 0.584 112 G N -1.822 106.761 108.800 -0.363 0.000 2.634 112 G HA2 0.406 4.181 3.960 -0.307 0.000 0.255 112 G HA3 0.406 4.181 3.960 -0.307 0.000 0.255 112 G C -0.223 174.547 174.900 -0.217 0.000 1.205 112 G CA -0.118 44.749 45.100 -0.387 0.000 0.884 112 G HN 0.207 nan 8.290 nan 0.000 0.549 113 F N -1.389 118.447 119.950 -0.189 0.000 2.532 113 F HA 0.370 4.693 4.527 -0.341 0.000 0.276 113 F C 1.076 176.783 175.800 -0.155 0.000 0.911 113 F CA 0.076 57.975 58.000 -0.169 0.000 1.196 113 F CB -0.151 38.770 39.000 -0.131 0.000 1.087 113 F HN 0.385 nan 8.300 nan 0.000 0.775 114 Q N 0.525 120.374 119.800 0.082 0.000 2.389 114 Q HA 0.396 4.552 4.340 -0.307 0.000 0.277 114 Q C -2.863 173.112 176.000 -0.040 0.000 1.082 114 Q CA -2.094 53.708 55.803 -0.001 0.000 0.810 114 Q CB 2.867 31.612 28.738 0.012 0.000 1.374 114 Q HN -0.151 nan 8.270 nan 0.000 0.422 115 P HA 0.109 nan 4.420 nan 0.000 0.269 115 P C 0.034 177.301 177.300 -0.054 0.000 1.217 115 P CA 1.245 64.304 63.100 -0.069 0.000 0.783 115 P CB 0.445 32.089 31.700 -0.094 0.000 0.898 116 G N -0.248 108.522 108.800 -0.049 0.000 2.143 116 G HA2 -0.176 3.599 3.960 -0.307 0.000 0.249 116 G HA3 -0.176 3.599 3.960 -0.307 0.000 0.249 116 G C -0.113 174.759 174.900 -0.046 0.000 0.981 116 G CA 0.392 45.467 45.100 -0.042 0.000 0.665 116 G HN 0.814 nan 8.290 nan 0.000 0.528 117 Q N -1.004 118.762 119.800 -0.057 0.000 2.626 117 Q HA 0.772 4.928 4.340 -0.307 0.000 0.300 117 Q C -0.150 175.795 176.000 -0.091 0.000 0.988 117 Q CA -0.249 55.512 55.803 -0.070 0.000 0.761 117 Q CB 1.205 29.904 28.738 -0.065 0.000 1.494 117 Q HN 0.863 nan 8.270 nan 0.000 0.439 118 S N -0.808 114.824 115.700 -0.113 0.000 2.786 118 S HA 0.387 4.672 4.470 -0.307 0.000 0.307 118 S C 0.911 175.412 174.600 -0.165 0.000 1.121 118 S CA 0.100 58.221 58.200 -0.132 0.000 0.975 118 S CB 1.045 64.157 63.200 -0.147 0.000 1.220 118 S HN 0.838 nan 8.310 nan 0.000 0.550 119 T N -2.305 112.144 114.554 -0.175 0.000 3.035 119 T HA 0.094 4.260 4.350 -0.307 0.000 0.268 119 T C 1.851 176.422 174.700 -0.215 0.000 1.109 119 T CA 0.763 62.725 62.100 -0.229 0.000 1.119 119 T CB -0.834 67.910 68.868 -0.207 0.000 0.900 119 T HN 0.836 nan 8.240 nan 0.000 0.503 120 A N 1.767 124.486 122.820 -0.168 0.000 1.933 120 A HA 0.323 4.458 4.320 -0.307 0.000 0.218 120 A C 2.791 180.281 177.584 -0.156 0.000 1.175 120 A CA 1.635 53.583 52.037 -0.149 0.000 0.628 120 A CB -1.314 17.606 19.000 -0.132 0.000 0.814 120 A HN 0.713 nan 8.150 nan 0.000 0.444 121 A N -0.521 122.206 122.820 -0.155 0.000 1.898 121 A HA 0.030 4.165 4.320 -0.307 0.000 0.216 121 A C 2.217 179.697 177.584 -0.172 0.000 1.181 121 A CA 1.697 53.653 52.037 -0.135 0.000 0.620 121 A CB -0.888 18.046 19.000 -0.109 0.000 0.819 121 A HN 0.376 nan 8.150 nan 0.000 0.442 122 V N 0.007 119.760 119.914 -0.268 0.000 2.295 122 V HA -0.274 3.662 4.120 -0.307 0.000 0.246 122 V C 3.073 178.938 176.094 -0.381 0.000 1.049 122 V CA 2.007 64.040 62.300 -0.445 0.000 1.024 122 V CB -1.369 29.991 31.823 -0.771 0.000 0.648 122 V HN 0.612 nan 8.190 nan 0.000 0.447 123 A N 0.058 122.689 122.820 -0.314 0.000 1.908 123 A HA -0.176 3.960 4.320 -0.307 0.000 0.218 123 A C 2.428 179.877 177.584 -0.225 0.000 1.181 123 A CA 2.381 54.259 52.037 -0.265 0.000 0.627 123 A CB -0.863 18.023 19.000 -0.191 0.000 0.818 123 A HN 0.598 nan 8.150 nan 0.000 0.445 124 A N -0.453 122.261 122.820 -0.176 0.000 1.902 124 A HA -0.018 4.118 4.320 -0.307 0.000 0.217 124 A C 2.179 179.677 177.584 -0.142 0.000 1.181 124 A CA 1.471 53.426 52.037 -0.137 0.000 0.623 124 A CB -0.601 18.336 19.000 -0.105 0.000 0.818 124 A HN 0.471 nan 8.150 nan 0.000 0.443 125 L N -0.825 120.314 121.223 -0.140 0.000 2.083 125 L HA -0.154 4.002 4.340 -0.307 0.000 0.209 125 L C 2.503 179.268 176.870 -0.176 0.000 1.083 125 L CA 0.994 55.772 54.840 -0.103 0.000 0.752 125 L CB -0.413 41.638 42.059 -0.013 0.000 0.899 125 L HN 0.257 nan 8.230 nan 0.000 0.433 126 V N -0.388 119.330 119.914 -0.328 0.000 2.453 126 V HA -0.204 3.732 4.120 -0.307 0.000 0.247 126 V C 2.645 178.476 176.094 -0.439 0.000 1.048 126 V CA 1.561 63.477 62.300 -0.641 0.000 1.049 126 V CB -0.320 30.872 31.823 -1.051 0.000 0.672 126 V HN 0.454 nan 8.190 nan 0.000 0.457 127 A N -0.217 122.421 122.820 -0.303 0.000 1.877 127 A HA -0.297 3.839 4.320 -0.307 0.000 0.216 127 A C 2.244 179.732 177.584 -0.160 0.000 1.186 127 A CA 2.160 54.072 52.037 -0.209 0.000 0.620 127 A CB -0.547 18.367 19.000 -0.143 0.000 0.822 127 A HN 0.657 nan 8.150 nan 0.000 0.443 128 E N -0.105 120.015 120.200 -0.133 0.000 2.077 128 E HA -0.120 4.046 4.350 -0.307 0.000 0.193 128 E C 2.017 178.571 176.600 -0.076 0.000 0.989 128 E CA 1.171 57.519 56.400 -0.087 0.000 0.800 128 E CB -0.296 29.362 29.700 -0.070 0.000 0.746 128 E HN 0.510 nan 8.360 nan 0.000 0.452 129 A N 0.611 123.379 122.820 -0.087 0.000 2.015 129 A HA -0.103 4.033 4.320 -0.307 0.000 0.219 129 A C 2.161 179.710 177.584 -0.058 0.000 1.163 129 A CA 1.509 53.529 52.037 -0.029 0.000 0.646 129 A CB -0.310 18.719 19.000 0.049 0.000 0.806 129 A HN 0.386 nan 8.150 nan 0.000 0.448 130 S N -2.262 113.329 115.700 -0.181 0.000 2.557 130 S HA 0.295 4.581 4.470 -0.307 0.000 0.223 130 S C 0.591 175.131 174.600 -0.100 0.000 0.969 130 S CA 0.639 58.639 58.200 -0.333 0.000 0.927 130 S CB -0.196 62.447 63.200 -0.928 0.000 0.806 130 S HN 0.618 nan 8.310 nan 0.000 0.489 131 S N 0.820 116.485 115.700 -0.059 0.000 3.635 131 S HA -0.144 4.142 4.470 -0.307 0.000 0.328 131 S C 0.146 174.739 174.600 -0.011 0.000 1.135 131 S CA 0.596 58.787 58.200 -0.015 0.000 0.942 131 S CB -2.079 61.137 63.200 0.026 0.000 0.930 131 S HN 0.719 nan 8.310 nan 0.000 0.512 132 S N 0.710 116.385 115.700 -0.043 0.000 2.523 132 S HA 0.242 4.528 4.470 -0.307 0.000 0.275 132 S C 1.201 175.792 174.600 -0.015 0.000 1.281 132 S CA -0.584 57.605 58.200 -0.017 0.000 1.050 132 S CB 1.180 64.354 63.200 -0.044 0.000 0.937 132 S HN 0.431 nan 8.310 nan 0.000 0.492 133 K N 1.217 121.621 120.400 0.006 0.000 2.379 133 K HA 0.101 4.236 4.320 -0.307 0.000 0.194 133 K C -0.061 176.547 176.600 0.012 0.000 1.031 133 K CA 0.515 56.805 56.287 0.005 0.000 1.037 133 K CB 0.414 32.921 32.500 0.011 0.000 0.824 133 K HN 0.428 nan 8.250 nan 0.000 0.516 134 T N 1.401 115.969 114.554 0.024 0.000 2.881 134 T HA 0.373 4.539 4.350 -0.307 0.000 0.290 134 T C -1.547 173.160 174.700 0.012 0.000 1.000 134 T CA -0.736 61.381 62.100 0.028 0.000 0.978 134 T CB 1.847 70.751 68.868 0.061 0.000 0.997 134 T HN -0.086 nan 8.240 nan 0.000 0.443 135 L N 4.403 125.621 121.223 -0.008 0.000 2.319 135 L HA 0.745 4.901 4.340 -0.307 0.000 0.281 135 L C -1.144 175.714 176.870 -0.020 0.000 1.005 135 L CA -0.609 54.215 54.840 -0.027 0.000 0.828 135 L CB 1.214 43.241 42.059 -0.053 0.000 1.227 135 L HN 0.453 nan 8.230 nan 0.000 0.415 136 V N 5.938 125.843 119.914 -0.015 0.000 2.394 136 V HA 0.461 4.397 4.120 -0.307 0.000 0.282 136 V C -0.228 175.853 176.094 -0.022 0.000 1.031 136 V CA -0.621 61.670 62.300 -0.015 0.000 0.881 136 V CB 1.661 33.481 31.823 -0.006 0.000 0.982 136 V HN 0.534 nan 8.190 nan 0.000 0.451 137 V N 4.830 124.732 119.914 -0.021 0.000 2.293 137 V HA 0.553 4.489 4.120 -0.307 0.000 0.275 137 V C 0.562 176.660 176.094 0.007 0.000 1.021 137 V CA -0.564 61.729 62.300 -0.013 0.000 0.815 137 V CB 1.284 33.095 31.823 -0.020 0.000 1.025 137 V HN 0.948 nan 8.190 nan 0.000 0.448 138 A N 3.804 126.645 122.820 0.035 0.000 2.302 138 A HA 0.687 4.823 4.320 -0.307 0.000 0.295 138 A C 0.279 177.976 177.584 0.188 0.000 1.235 138 A CA 0.053 52.146 52.037 0.094 0.000 0.876 138 A CB 0.764 19.835 19.000 0.118 0.000 1.133 138 A HN 0.698 nan 8.150 nan 0.000 0.533 139 T N 0.429 114.997 114.554 0.022 0.000 2.724 139 T HA 0.339 4.505 4.350 -0.307 0.000 0.274 139 T C 0.811 175.088 174.700 -0.704 0.000 0.984 139 T CA -0.128 61.934 62.100 -0.063 0.000 1.024 139 T CB 0.760 69.625 68.868 -0.006 0.000 1.320 139 T HN 0.749 nan 8.240 nan 0.000 0.555 140 N N 0.669 119.050 118.700 -0.532 0.000 2.346 140 N HA 0.357 4.913 4.740 -0.307 0.000 0.225 140 N C -0.459 174.886 175.510 -0.275 0.000 1.144 140 N CA -0.439 52.236 53.050 -0.625 0.000 0.837 140 N CB 0.271 38.653 38.487 -0.176 0.000 1.069 140 N HN 0.123 nan 8.380 nan 0.000 0.487 141 V N 0.040 119.832 119.914 -0.203 0.000 3.147 141 V HA 0.088 4.023 4.120 -0.307 0.000 0.306 141 V C -0.211 175.862 176.094 -0.036 0.000 1.209 141 V CA -0.733 61.545 62.300 -0.036 0.000 1.023 141 V CB 2.241 34.116 31.823 0.087 0.000 1.059 141 V HN -0.022 nan 8.190 nan 0.000 0.435 142 D N 1.367 121.793 120.400 0.044 0.000 2.264 142 D HA 0.284 4.740 4.640 -0.307 0.000 0.208 142 D C 0.744 176.984 176.300 -0.101 0.000 0.966 142 D CA 1.841 55.831 54.000 -0.016 0.000 0.864 142 D CB 0.438 41.257 40.800 0.031 0.000 0.933 142 D HN 0.844 nan 8.370 nan 0.000 0.499 143 G N -1.515 107.187 108.800 -0.164 0.000 2.364 143 G HA2 0.290 4.066 3.960 -0.307 0.000 0.286 143 G HA3 0.290 4.066 3.960 -0.307 0.000 0.286 143 G C -1.463 173.226 174.900 -0.350 0.000 1.241 143 G CA -0.585 44.355 45.100 -0.267 0.000 0.887 143 G HN -0.064 nan 8.290 nan 0.000 0.484 144 V N 0.587 120.282 119.914 -0.364 0.000 2.607 144 V HA 0.657 4.593 4.120 -0.307 0.000 0.289 144 V C -0.504 175.325 176.094 -0.441 0.000 1.053 144 V CA 0.069 62.212 62.300 -0.262 0.000 0.996 144 V CB 0.735 32.472 31.823 -0.143 0.000 0.995 144 V HN 0.581 nan 8.190 nan 0.000 0.476 157 L N 4.100 125.417 121.223 0.156 0.000 2.305 157 L HA 0.419 4.575 4.340 -0.307 0.000 0.281 157 L C -0.441 176.325 176.870 -0.172 0.000 1.085 157 L CA -0.831 53.853 54.840 -0.259 0.000 0.813 157 L CB 0.609 42.480 42.059 -0.314 0.000 1.157 157 L HN 0.482 nan 8.230 nan 0.000 0.436 158 I N 8.065 128.503 120.570 -0.221 0.000 2.308 158 I HA 0.174 4.160 4.170 -0.307 0.000 0.293 158 I C -1.294 174.714 176.117 -0.182 0.000 1.078 158 I CA -2.159 59.060 61.300 -0.135 0.000 1.292 158 I CB 0.686 38.626 38.000 -0.100 0.000 1.423 158 I HN 0.547 nan 8.210 nan 0.000 0.493 159 P HA -0.118 nan 4.420 nan 0.000 0.218 159 P C 0.155 177.091 177.300 -0.607 0.000 1.149 159 P CA 1.580 64.482 63.100 -0.330 0.000 0.817 159 P CB 0.460 32.033 31.700 -0.211 0.000 0.785 160 H N -0.706 118.337 119.070 -0.046 0.000 2.894 160 H HA 0.552 4.922 4.556 -0.309 0.000 0.367 160 H C 0.109 175.416 175.328 -0.034 0.000 1.144 160 H CA -0.661 55.365 56.048 -0.037 0.000 1.180 160 H CB 2.291 32.038 29.762 -0.026 0.000 1.758 160 H HN -0.048 nan 8.280 nan 0.000 0.541 161 L N -0.858 120.417 121.223 0.086 0.000 2.801 161 L HA 0.780 4.935 4.340 -0.307 0.000 0.264 161 L C -0.382 176.509 176.870 0.034 0.000 1.086 161 L CA -1.073 53.791 54.840 0.040 0.000 0.920 161 L CB 2.139 44.200 42.059 0.004 0.000 1.529 161 L HN 0.649 nan 8.230 nan 0.000 0.399 162 T N -4.441 110.123 114.554 0.017 0.000 2.926 162 T HA 0.426 4.592 4.350 -0.307 0.000 0.289 162 T C 0.937 175.637 174.700 0.000 0.000 1.054 162 T CA 0.090 62.195 62.100 0.009 0.000 1.015 162 T CB 1.479 70.350 68.868 0.005 0.000 1.167 162 T HN 0.925 nan 8.240 nan 0.000 0.526 163 T N -1.680 112.871 114.554 -0.004 0.000 2.915 163 T HA -0.155 4.011 4.350 -0.307 0.000 0.269 163 T C 1.733 176.427 174.700 -0.009 0.000 1.071 163 T CA 1.253 63.346 62.100 -0.010 0.000 1.132 163 T CB -0.519 68.341 68.868 -0.014 0.000 0.878 163 T HN 0.688 nan 8.240 nan 0.000 0.479 164 Q N 0.894 120.690 119.800 -0.006 0.000 2.226 164 Q HA -0.167 3.989 4.340 -0.307 0.000 0.204 164 Q C 1.532 177.531 176.000 -0.002 0.000 0.975 164 Q CA 1.513 57.313 55.803 -0.005 0.000 0.866 164 Q CB -0.183 28.553 28.738 -0.003 0.000 0.915 164 Q HN 0.635 nan 8.270 nan 0.000 0.440 165 D N 0.053 120.453 120.400 -0.000 0.000 2.162 165 D HA -0.113 4.343 4.640 -0.307 0.000 0.203 165 D C 1.870 178.171 176.300 0.002 0.000 0.967 165 D CA 0.559 54.561 54.000 0.002 0.000 0.840 165 D CB 0.219 41.021 40.800 0.004 0.000 0.972 165 D HN 0.232 nan 8.370 nan 0.000 0.482 166 L N 1.107 122.329 121.223 -0.003 0.000 2.056 166 L HA -0.066 4.090 4.340 -0.307 0.000 0.207 166 L C 2.350 179.216 176.870 -0.006 0.000 1.078 166 L CA 1.244 56.080 54.840 -0.006 0.000 0.749 166 L CB -0.550 41.500 42.059 -0.015 0.000 0.901 166 L HN -0.131 nan 8.230 nan 0.000 0.433 167 R N -0.213 120.282 120.500 -0.008 0.000 2.303 167 R HA -0.108 4.048 4.340 -0.307 0.000 0.225 167 R C 0.268 176.566 176.300 -0.003 0.000 1.114 167 R CA 0.490 56.585 56.100 -0.008 0.000 1.007 167 R CB -0.120 30.175 30.300 -0.009 0.000 0.861 167 R HN 0.122 nan 8.270 nan 0.000 0.471 168 K N 1.449 121.849 120.400 0.001 0.000 2.480 168 K HA 0.112 4.248 4.320 -0.307 0.000 0.241 168 K C 0.047 176.653 176.600 0.009 0.000 1.261 168 K CA 0.187 56.477 56.287 0.005 0.000 1.193 168 K CB -0.497 32.007 32.500 0.007 0.000 1.598 168 K HN 0.272 nan 8.250 nan 0.000 0.278 179 G N -0.128 108.748 108.800 0.126 0.000 2.347 179 G HA2 -0.235 3.541 3.960 -0.307 0.000 0.247 179 G HA3 -0.235 3.541 3.960 -0.307 0.000 0.247 179 G C 1.465 176.415 174.900 0.083 0.000 1.037 179 G CA 2.014 47.178 45.100 0.106 0.000 0.622 179 G HN 2.291 nan 8.290 nan 0.000 0.521 180 T N -1.140 113.471 114.554 0.096 0.000 3.067 180 T HA 0.109 4.275 4.350 -0.307 0.000 0.257 180 T C 1.787 176.548 174.700 0.101 0.000 1.105 180 T CA 1.477 63.619 62.100 0.069 0.000 1.104 180 T CB -0.143 68.760 68.868 0.058 0.000 0.925 180 T HN 0.529 nan 8.240 nan 0.000 0.498 181 Y N 2.220 122.526 120.300 0.010 0.000 2.298 181 Y HA -0.140 4.227 4.550 -0.304 0.000 0.287 181 Y C 2.103 178.005 175.900 0.004 0.000 1.164 181 Y CA 1.561 59.667 58.100 0.010 0.000 1.229 181 Y CB -0.150 38.321 38.460 0.018 0.000 0.977 181 Y HN 0.258 nan 8.280 nan 0.000 0.538 182 E N -0.025 120.186 120.200 0.019 0.000 2.000 182 E HA -0.234 3.932 4.350 -0.307 0.000 0.199 182 E C 1.839 178.365 176.600 -0.123 0.000 1.011 182 E CA 1.403 57.767 56.400 -0.060 0.000 0.836 182 E CB -0.965 28.737 29.700 0.004 0.000 0.778 182 E HN 0.408 nan 8.360 nan 0.000 0.462 183 L N 1.362 122.537 121.223 -0.081 0.000 2.660 183 L HA 0.058 4.214 4.340 -0.307 0.000 0.238 183 L C 0.602 177.415 176.870 -0.096 0.000 1.161 183 L CA 0.334 55.122 54.840 -0.088 0.000 0.937 183 L CB -0.409 41.613 42.059 -0.062 0.000 1.122 183 L HN 0.006 nan 8.230 nan 0.000 0.435 184 L N 1.403 122.548 121.223 -0.129 0.000 2.376 184 L HA 0.174 4.329 4.340 -0.307 0.000 0.250 184 L C -0.245 176.545 176.870 -0.134 0.000 1.335 184 L CA 0.201 54.972 54.840 -0.116 0.000 1.214 184 L CB -0.564 41.427 42.059 -0.114 0.000 1.395 184 L HN 0.222 nan 8.230 nan 0.000 0.424 185 D N 2.560 122.897 120.400 -0.104 0.000 2.763 185 D HA 0.163 4.619 4.640 -0.307 0.000 0.235 185 D C -2.149 174.109 176.300 -0.070 0.000 1.334 185 D CA -1.414 52.528 54.000 -0.096 0.000 0.950 185 D CB 2.810 43.541 40.800 -0.115 0.000 1.433 185 D HN -0.063 nan 8.370 nan 0.000 0.580 186 P HA -0.188 nan 4.420 nan 0.000 0.216 186 P C 1.681 178.955 177.300 -0.043 0.000 1.154 186 P CA 0.559 63.634 63.100 -0.043 0.000 0.865 186 P CB 0.522 32.201 31.700 -0.034 0.000 0.789 187 L N -0.037 121.157 121.223 -0.048 0.000 2.056 187 L HA -0.021 4.135 4.340 -0.307 0.000 0.207 187 L C 2.551 179.389 176.870 -0.054 0.000 1.078 187 L CA 2.004 56.816 54.840 -0.046 0.000 0.749 187 L CB -1.640 40.392 42.059 -0.046 0.000 0.901 187 L HN -0.081 nan 8.230 nan 0.000 0.433 188 A N -0.042 122.739 122.820 -0.066 0.000 1.883 188 A HA -0.228 3.908 4.320 -0.307 0.000 0.217 188 A C 2.291 179.839 177.584 -0.060 0.000 1.186 188 A CA 2.341 54.334 52.037 -0.074 0.000 0.624 188 A CB -0.956 17.992 19.000 -0.088 0.000 0.822 188 A HN 0.522 nan 8.150 nan 0.000 0.444 189 I N -0.545 119.993 120.570 -0.052 0.000 2.179 189 I HA -0.275 3.711 4.170 -0.307 0.000 0.242 189 I C 2.571 178.667 176.117 -0.036 0.000 1.088 189 I CA 1.906 63.182 61.300 -0.041 0.000 1.357 189 I CB -0.273 37.705 38.000 -0.036 0.000 1.051 189 I HN 0.418 nan 8.210 nan 0.000 0.409 190 K N 1.256 121.635 120.400 -0.035 0.000 2.063 190 K HA -0.210 3.926 4.320 -0.307 0.000 0.208 190 K C 2.129 178.710 176.600 -0.032 0.000 1.048 190 K CA 1.552 57.821 56.287 -0.030 0.000 0.928 190 K CB 0.057 32.540 32.500 -0.028 0.000 0.713 190 K HN 0.163 nan 8.250 nan 0.000 0.442 191 I N 1.679 122.226 120.570 -0.039 0.000 2.163 191 I HA -0.216 3.769 4.170 -0.307 0.000 0.240 191 I C 2.612 178.705 176.117 -0.041 0.000 1.081 191 I CA 1.229 62.504 61.300 -0.042 0.000 1.353 191 I CB -1.455 36.514 38.000 -0.052 0.000 1.054 191 I HN 0.189 nan 8.210 nan 0.000 0.407 192 V N -0.812 119.075 119.914 -0.044 0.000 2.490 192 V HA -0.208 3.728 4.120 -0.307 0.000 0.250 192 V C 2.142 178.219 176.094 -0.029 0.000 1.061 192 V CA 1.595 63.872 62.300 -0.039 0.000 1.064 192 V CB -0.987 30.812 31.823 -0.040 0.000 0.670 192 V HN 0.389 nan 8.190 nan 0.000 0.461 193 E N 1.248 121.432 120.200 -0.027 0.000 2.046 193 E HA -0.181 3.984 4.350 -0.307 0.000 0.190 193 E C 2.468 179.056 176.600 -0.020 0.000 0.982 193 E CA 1.490 57.878 56.400 -0.021 0.000 0.800 193 E CB -0.239 29.450 29.700 -0.020 0.000 0.756 193 E HN 0.812 nan 8.360 nan 0.000 0.449 194 R N 0.239 120.726 120.500 -0.022 0.000 2.115 194 R HA 0.037 4.193 4.340 -0.307 0.000 0.230 194 R C 1.663 177.951 176.300 -0.019 0.000 1.111 194 R CA 1.497 57.585 56.100 -0.019 0.000 0.976 194 R CB -0.092 30.196 30.300 -0.020 0.000 0.870 194 R HN -0.120 nan 8.270 nan 0.000 0.445 195 S N 0.083 115.769 115.700 -0.023 0.000 2.540 195 S HA 0.187 4.473 4.470 -0.307 0.000 0.218 195 S C -0.566 174.021 174.600 -0.021 0.000 0.977 195 S CA -0.409 57.777 58.200 -0.023 0.000 0.918 195 S CB 0.277 63.459 63.200 -0.029 0.000 0.806 195 S HN 0.316 nan 8.310 nan 0.000 0.496 196 K N 1.410 121.799 120.400 -0.019 0.000 4.007 196 K HA -0.164 3.972 4.320 -0.307 0.000 0.279 196 K C -0.994 175.597 176.600 -0.015 0.000 0.919 196 K CA 0.433 56.710 56.287 -0.016 0.000 0.800 196 K CB -1.517 30.976 32.500 -0.012 0.000 1.572 196 K HN 0.418 nan 8.250 nan 0.000 0.443 197 I N 1.869 122.427 120.570 -0.020 0.000 2.339 197 I HA 0.199 4.185 4.170 -0.307 0.000 0.290 197 I C 0.770 176.879 176.117 -0.014 0.000 0.994 197 I CA -0.750 60.538 61.300 -0.020 0.000 1.191 197 I CB 1.270 39.250 38.000 -0.035 0.000 1.343 197 I HN 0.165 nan 8.210 nan 0.000 0.458 198 R N 4.676 125.174 120.500 -0.003 0.000 2.438 198 R HA 0.437 4.593 4.340 -0.307 0.000 0.287 198 R C -0.912 175.387 176.300 -0.002 0.000 1.077 198 R CA -0.449 55.655 56.100 0.005 0.000 1.034 198 R CB 1.236 31.549 30.300 0.021 0.000 0.993 198 R HN 0.352 nan 8.270 nan 0.000 0.459 199 V N 5.678 125.588 119.914 -0.006 0.000 2.357 199 V HA 0.319 4.255 4.120 -0.307 0.000 0.284 199 V C 0.170 176.252 176.094 -0.019 0.000 1.018 199 V CA -0.559 61.730 62.300 -0.018 0.000 0.841 199 V CB 1.397 33.203 31.823 -0.028 0.000 0.991 199 V HN 0.616 nan 8.190 nan 0.000 0.437 200 I N 5.473 126.031 120.570 -0.020 0.000 2.312 200 I HA 0.346 4.332 4.170 -0.307 0.000 0.290 200 I C -0.326 175.767 176.117 -0.041 0.000 1.008 200 I CA -0.560 60.722 61.300 -0.030 0.000 1.226 200 I CB 1.618 39.607 38.000 -0.018 0.000 1.371 200 I HN 0.288 nan 8.210 nan 0.000 0.468 201 V N 7.928 127.806 119.914 -0.060 0.000 2.383 201 V HA 0.498 4.434 4.120 -0.307 0.000 0.275 201 V C 0.151 176.202 176.094 -0.073 0.000 1.036 201 V CA -0.340 61.923 62.300 -0.060 0.000 0.889 201 V CB 1.088 32.870 31.823 -0.070 0.000 0.985 201 V HN 0.811 nan 8.190 nan 0.000 0.459 202 M N 2.811 122.378 119.600 -0.055 0.000 2.843 202 M HA 0.594 4.890 4.480 -0.307 0.000 0.273 202 M C -0.757 175.502 176.300 -0.069 0.000 1.286 202 M CA -0.708 54.556 55.300 -0.060 0.000 0.807 202 M CB 1.193 33.767 32.600 -0.044 0.000 1.684 202 M HN 0.232 nan 8.290 nan 0.000 0.458 203 N N 0.481 119.133 118.700 -0.080 0.000 2.488 203 N HA 0.190 4.746 4.740 -0.307 0.000 0.274 203 N C -0.132 175.347 175.510 -0.052 0.000 1.111 203 N CA -0.141 52.818 53.050 -0.152 0.000 0.974 203 N CB 0.761 39.176 38.487 -0.119 0.000 1.089 203 N HN 0.855 nan 8.380 nan 0.000 0.465 204 Y N 2.724 123.057 120.300 0.054 0.000 2.509 204 Y HA 0.135 4.500 4.550 -0.309 0.000 0.293 204 Y C 1.695 177.645 175.900 0.084 0.000 1.133 204 Y CA 0.506 58.650 58.100 0.072 0.000 1.283 204 Y CB -0.403 38.148 38.460 0.152 0.000 1.001 204 Y HN 0.443 nan 8.280 nan 0.000 0.555 205 R N 1.123 121.803 120.500 0.300 0.000 2.285 205 R HA 0.008 4.164 4.340 -0.307 0.000 0.213 205 R C 0.690 177.057 176.300 0.112 0.000 1.068 205 R CA 0.943 57.167 56.100 0.207 0.000 1.004 205 R CB -0.143 30.229 30.300 0.118 0.000 0.873 205 R HN 0.393 nan 8.270 nan 0.000 0.467 206 K N 0.559 121.010 120.400 0.085 0.000 2.593 206 K HA 0.176 4.312 4.320 -0.307 0.000 0.208 206 K C 0.772 177.396 176.600 0.041 0.000 1.051 206 K CA -0.159 56.155 56.287 0.045 0.000 1.111 206 K CB 0.552 33.062 32.500 0.016 0.000 0.849 206 K HN 0.067 nan 8.250 nan 0.000 0.479 207 L N 1.144 122.406 121.223 0.065 0.000 2.456 207 L HA -0.189 3.967 4.340 -0.307 0.000 0.224 207 L C 1.340 178.219 176.870 0.015 0.000 1.148 207 L CA 0.993 55.857 54.840 0.040 0.000 0.825 207 L CB -0.570 41.520 42.059 0.052 0.000 0.937 207 L HN 0.413 nan 8.230 nan 0.000 0.450 208 N N 0.208 118.920 118.700 0.019 0.000 2.396 208 N HA -0.163 4.393 4.740 -0.307 0.000 0.180 208 N C 1.061 176.565 175.510 -0.010 0.000 1.028 208 N CA 0.840 53.894 53.050 0.006 0.000 0.893 208 N CB -0.111 38.383 38.487 0.013 0.000 0.967 208 N HN 0.212 nan 8.380 nan 0.000 0.440 209 R N -0.062 120.432 120.500 -0.011 0.000 2.816 209 R HA 0.382 4.537 4.340 -0.307 0.000 0.382 209 R C 0.346 176.625 176.300 -0.034 0.000 1.140 209 R CA -0.172 55.915 56.100 -0.023 0.000 1.050 209 R CB 0.069 30.361 30.300 -0.013 0.000 1.396 209 R HN 0.234 nan 8.270 nan 0.000 0.583 210 I N 0.264 120.805 120.570 -0.047 0.000 2.315 210 I HA -0.267 3.719 4.170 -0.307 0.000 0.248 210 I C 2.033 178.097 176.117 -0.087 0.000 1.117 210 I CA 1.500 62.765 61.300 -0.059 0.000 1.404 210 I CB -0.029 37.929 38.000 -0.069 0.000 1.071 210 I HN 0.323 nan 8.210 nan 0.000 0.419 211 I N 0.709 121.207 120.570 -0.120 0.000 2.226 211 I HA -0.296 3.690 4.170 -0.307 0.000 0.245 211 I C 2.077 178.154 176.117 -0.066 0.000 1.100 211 I CA 1.386 62.599 61.300 -0.144 0.000 1.374 211 I CB -0.475 37.429 38.000 -0.159 0.000 1.057 211 I HN 0.260 nan 8.210 nan 0.000 0.413 212 D N 0.897 121.270 120.400 -0.044 0.000 2.117 212 D HA -0.133 4.323 4.640 -0.307 0.000 0.198 212 D C 2.307 178.598 176.300 -0.015 0.000 0.982 212 D CA 1.144 55.131 54.000 -0.021 0.000 0.828 212 D CB -0.059 40.732 40.800 -0.016 0.000 0.967 212 D HN 0.204 nan 8.370 nan 0.000 0.464 213 I N 1.255 121.811 120.570 -0.023 0.000 2.127 213 I HA -0.236 3.750 4.170 -0.307 0.000 0.241 213 I C 2.609 178.722 176.117 -0.007 0.000 1.075 213 I CA 0.887 62.175 61.300 -0.019 0.000 1.334 213 I CB -0.931 37.053 38.000 -0.025 0.000 1.040 213 I HN 0.054 nan 8.210 nan 0.000 0.405 214 L N 0.208 121.425 121.223 -0.009 0.000 2.127 214 L HA -0.241 3.915 4.340 -0.307 0.000 0.211 214 L C 2.522 179.416 176.870 0.041 0.000 1.089 214 L CA 1.432 56.285 54.840 0.021 0.000 0.757 214 L CB -0.605 41.467 42.059 0.021 0.000 0.899 214 L HN 0.259 nan 8.230 nan 0.000 0.434 215 K N -0.279 120.139 120.400 0.029 0.000 2.103 215 K HA -0.002 4.133 4.320 -0.307 0.000 0.204 215 K C 1.266 177.888 176.600 0.037 0.000 1.052 215 K CA 0.915 57.226 56.287 0.039 0.000 0.945 215 K CB -0.044 32.474 32.500 0.029 0.000 0.722 215 K HN 0.446 nan 8.250 nan 0.000 0.443 216 G N 1.264 110.080 108.800 0.027 0.000 2.141 216 G HA2 -0.186 3.589 3.960 -0.307 0.000 0.164 216 G HA3 -0.186 3.589 3.960 -0.307 0.000 0.164 216 G C 0.189 175.102 174.900 0.021 0.000 1.009 216 G CA -0.017 45.101 45.100 0.030 0.000 0.677 216 G HN 0.339 nan 8.290 nan 0.000 0.508 217 E N -0.596 119.611 120.200 0.011 0.000 2.474 217 E HA 0.223 4.389 4.350 -0.307 0.000 0.195 217 E C 0.772 177.371 176.600 -0.001 0.000 1.039 217 E CA 0.301 56.705 56.400 0.008 0.000 0.881 217 E CB 0.642 30.346 29.700 0.008 0.000 0.970 217 E HN 0.496 nan 8.360 nan 0.000 0.486 218 E N 0.086 120.281 120.200 -0.008 0.000 2.281 218 E HA 0.254 4.419 4.350 -0.307 0.000 0.262 218 E C -0.964 175.619 176.600 -0.027 0.000 0.933 218 E CA -0.876 55.515 56.400 -0.015 0.000 0.809 218 E CB 1.613 31.304 29.700 -0.015 0.000 1.242 218 E HN -0.238 nan 8.360 nan 0.000 0.418 219 V N 2.742 122.638 119.914 -0.031 0.000 2.637 219 V HA 0.483 4.419 4.120 -0.307 0.000 0.296 219 V C -0.054 175.998 176.094 -0.070 0.000 1.046 219 V CA 1.037 63.307 62.300 -0.050 0.000 1.066 219 V CB 0.289 32.089 31.823 -0.038 0.000 0.968 219 V HN 0.802 nan 8.190 nan 0.000 0.483 220 S N 3.171 118.806 115.700 -0.108 0.000 2.688 220 S HA 0.419 4.705 4.470 -0.307 0.000 0.266 220 S C -1.073 173.411 174.600 -0.194 0.000 1.061 220 S CA -0.920 57.201 58.200 -0.131 0.000 0.844 220 S CB 1.446 64.588 63.200 -0.097 0.000 1.103 220 S HN 0.526 nan 8.310 nan 0.000 0.471 221 S N 0.509 116.093 115.700 -0.194 0.000 2.478 221 S HA 0.662 4.948 4.470 -0.307 0.000 0.312 221 S C -0.742 173.753 174.600 -0.176 0.000 1.094 221 S CA -0.671 57.392 58.200 -0.227 0.000 1.081 221 S CB 0.480 63.553 63.200 -0.211 0.000 1.007 221 S HN 0.584 nan 8.310 nan 0.000 0.475 222 I N 3.762 124.207 120.570 -0.209 0.000 2.378 222 I HA 0.427 4.412 4.170 -0.307 0.000 0.291 222 I C -0.588 175.535 176.117 0.010 0.000 0.992 222 I CA -0.618 60.641 61.300 -0.069 0.000 1.154 222 I CB 1.285 39.289 38.000 0.007 0.000 1.315 222 I HN 0.455 nan 8.210 nan 0.000 0.448 223 I N 5.425 125.998 120.570 0.004 0.000 2.325 223 I HA 0.232 4.218 4.170 -0.307 0.000 0.291 223 I C 0.066 176.200 176.117 0.027 0.000 1.019 223 I CA -0.462 60.846 61.300 0.013 0.000 1.302 223 I CB 0.987 38.981 38.000 -0.010 0.000 1.401 223 I HN 0.495 nan 8.210 nan 0.000 0.485 224 E N 8.802 129.023 120.200 0.036 0.000 2.249 224 E HA 0.338 4.504 4.350 -0.307 0.000 0.280 224 E C -2.353 174.250 176.600 0.006 0.000 1.016 224 E CA -1.992 54.422 56.400 0.024 0.000 0.830 224 E CB 0.978 30.691 29.700 0.021 0.000 1.081 224 E HN 0.242 nan 8.360 nan 0.000 0.395 225 P HA 0.069 nan 4.420 nan 0.000 0.281 225 P C -0.729 176.566 177.300 -0.008 0.000 1.252 225 P CA -0.250 62.845 63.100 -0.008 0.000 0.778 225 P CB 0.858 32.552 31.700 -0.011 0.000 0.895 226 V N 0.000 119.908 119.914 -0.009 0.000 2.409 226 V HA 0.000 3.936 4.120 -0.307 0.000 0.244 226 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 226 V CB 0.000 31.819 31.823 -0.008 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556