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 3l80_1_B DATA FIRST_RESID 2 DATA SEQUENCE AALNKEXVNT LLGPIYTCHR EGNPCFVFLS GAGFFSTADN FANIIDKLPD DATA SEQUENCE SIGILTIDAP NSGYSPVSNQ ANVGLRDWVN AILXIFEHFK FQSYLLCVHS DATA SEQUENCE IGGFAALQIX NQSSKACLGF IGLEPTTVXI YRAGFSSDLY PQLAXXXXXX DATA SEQUENCE XTAADRLNYL KDLSRSHFSS QQFKQLWRGY DYCQRQLNDV QSLPDFKIRL DATA SEQUENCE ALGEEDFKTG ISEKIPSIVF SESFREKEYL ESEYLNKHTQ TKLILCGQHH DATA SEQUENCE YLHWSETNSI LEKVEQLLSN H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.557 177.584 -0.046 0.000 1.274 2 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 2 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 3 A N 0.692 123.481 122.820 -0.051 0.000 2.360 3 A HA 0.662 5.054 4.320 0.119 0.000 0.309 3 A C -1.349 176.203 177.584 -0.053 0.000 1.311 3 A CA -0.229 51.782 52.037 -0.043 0.000 0.805 3 A CB 0.015 18.993 19.000 -0.037 0.000 1.144 3 A HN 0.987 nan 8.150 nan 0.000 0.486 4 L N 2.320 123.516 121.223 -0.045 0.000 2.346 4 L HA 0.466 4.877 4.340 0.119 0.000 0.276 4 L C -0.491 176.359 176.870 -0.032 0.000 1.006 4 L CA -0.646 54.162 54.840 -0.053 0.000 0.817 4 L CB 1.753 43.780 42.059 -0.053 0.000 1.272 4 L HN 0.604 nan 8.230 nan 0.000 0.421 5 N N 2.906 121.594 118.700 -0.021 0.000 2.434 5 N HA 0.281 5.093 4.740 0.119 0.000 0.272 5 N C -0.535 174.964 175.510 -0.018 0.000 1.040 5 N CA -0.440 52.614 53.050 0.008 0.000 0.956 5 N CB 1.463 39.988 38.487 0.063 0.000 1.108 5 N HN 0.411 nan 8.380 nan 0.000 0.481 6 K N 1.289 121.663 120.400 -0.044 0.000 2.143 6 K HA 0.344 4.736 4.320 0.119 0.000 0.272 6 K C 0.052 176.604 176.600 -0.079 0.000 1.001 6 K CA -0.380 55.821 56.287 -0.143 0.000 0.915 6 K CB 1.714 34.157 32.500 -0.094 0.000 1.047 6 K HN 0.596 nan 8.250 nan 0.000 0.458 10 N N 3.109 121.751 118.700 -0.097 0.000 2.483 10 N HA 0.557 5.369 4.740 0.119 0.000 0.264 10 N C 0.128 175.633 175.510 -0.008 0.000 1.197 10 N CA 0.382 53.417 53.050 -0.025 0.000 0.927 10 N CB 1.599 40.076 38.487 -0.017 0.000 1.065 10 N HN 1.037 nan 8.380 nan 0.000 0.461 11 T N -2.160 112.413 114.554 0.031 0.000 2.787 11 T HA 0.350 4.772 4.350 0.119 0.000 0.297 11 T C 1.202 175.934 174.700 0.054 0.000 1.221 11 T CA -0.839 61.290 62.100 0.047 0.000 1.006 11 T CB 0.482 69.404 68.868 0.090 0.000 1.328 11 T HN 0.200 nan 8.240 nan 0.000 0.509 12 L N 0.191 121.447 121.223 0.054 0.000 2.191 12 L HA 0.087 4.499 4.340 0.119 0.000 0.212 12 L C 1.894 178.802 176.870 0.064 0.000 1.103 12 L CA 1.115 55.984 54.840 0.050 0.000 0.769 12 L CB -0.494 41.590 42.059 0.042 0.000 0.908 12 L HN 0.591 nan 8.230 nan 0.000 0.438 13 L N -0.402 120.878 121.223 0.095 0.000 2.629 13 L HA 0.250 4.662 4.340 0.119 0.000 0.230 13 L C 0.977 177.901 176.870 0.089 0.000 1.151 13 L CA -0.014 54.886 54.840 0.100 0.000 0.924 13 L CB -0.656 41.494 42.059 0.153 0.000 1.137 13 L HN 0.363 nan 8.230 nan 0.000 0.457 14 G N 0.347 109.195 108.800 0.079 0.000 2.757 14 G HA2 -0.169 3.863 3.960 0.119 0.000 0.638 14 G HA3 -0.169 3.863 3.960 0.119 0.000 0.638 14 G C -2.873 172.080 174.900 0.088 0.000 1.344 14 G CA -1.255 43.889 45.100 0.072 0.000 0.855 14 G HN -0.017 nan 8.290 nan 0.000 0.537 15 P HA 0.416 nan 4.420 nan 0.000 0.265 15 P C -0.057 177.327 177.300 0.140 0.000 1.193 15 P CA -0.020 63.136 63.100 0.093 0.000 0.765 15 P CB 0.444 32.198 31.700 0.090 0.000 0.823 16 I N 3.365 124.029 120.570 0.158 0.000 2.436 16 I HA 0.210 4.452 4.170 0.119 0.000 0.289 16 I C -0.347 175.920 176.117 0.251 0.000 1.010 16 I CA -1.124 60.318 61.300 0.237 0.000 1.098 16 I CB 1.196 39.374 38.000 0.297 0.000 1.266 16 I HN 0.381 nan 8.210 nan 0.000 0.434 17 Y N 6.564 126.970 120.300 0.176 0.000 2.402 17 Y HA 0.389 5.017 4.550 0.131 0.000 0.333 17 Y C 0.427 176.445 175.900 0.197 0.000 1.076 17 Y CA 0.135 58.336 58.100 0.169 0.000 1.299 17 Y CB 0.686 39.255 38.460 0.183 0.000 1.197 17 Y HN 0.692 nan 8.280 nan 0.000 0.517 18 T N 3.357 117.705 114.554 -0.344 0.000 2.906 18 T HA 0.693 5.115 4.350 0.119 0.000 0.295 18 T C -1.177 173.291 174.700 -0.386 0.000 1.061 18 T CA -0.877 61.110 62.100 -0.188 0.000 1.000 18 T CB 0.719 69.633 68.868 0.078 0.000 1.103 18 T HN 0.670 nan 8.240 nan 0.000 0.486 19 C N 2.551 121.751 119.300 -0.167 0.000 2.561 19 C HA 0.875 5.407 4.460 0.119 0.000 0.319 19 C C -0.498 174.464 174.990 -0.046 0.000 1.198 19 C CA -0.532 58.418 59.018 -0.113 0.000 1.665 19 C CB 0.741 28.451 27.740 -0.050 0.000 2.258 19 C HN 1.120 nan 8.230 nan 0.000 0.493 20 H N 1.857 120.808 119.070 -0.198 0.000 3.046 20 H HA 0.585 5.212 4.556 0.118 0.000 0.363 20 H C -1.551 173.663 175.328 -0.190 0.000 1.203 20 H CA -0.465 55.403 56.048 -0.299 0.000 1.169 20 H CB 1.764 31.149 29.762 -0.628 0.000 1.851 20 H HN 0.852 nan 8.280 nan 0.000 0.546 21 R N 3.050 123.018 120.500 -0.886 0.000 2.621 21 R HA 0.209 4.621 4.340 0.119 0.000 0.284 21 R C -0.869 174.945 176.300 -0.810 0.000 0.998 21 R CA -0.661 55.071 56.100 -0.613 0.000 0.895 21 R CB 1.665 31.782 30.300 -0.305 0.000 1.195 21 R HN 0.564 nan 8.270 nan 0.000 0.450 22 E N 1.207 121.164 120.200 -0.405 0.000 2.422 22 E HA 0.369 4.790 4.350 0.119 0.000 0.260 22 E C -0.020 176.521 176.600 -0.098 0.000 1.108 22 E CA 1.088 57.400 56.400 -0.146 0.000 0.943 22 E CB 1.312 31.022 29.700 0.017 0.000 0.961 22 E HN 0.880 nan 8.360 nan 0.000 0.443 23 G N 1.429 110.229 108.800 -0.000 0.000 2.317 23 G HA2 0.088 4.120 3.960 0.119 0.000 0.445 23 G HA3 0.088 4.120 3.960 0.119 0.000 0.445 23 G C -1.269 173.669 174.900 0.064 0.000 1.486 23 G CA -0.882 44.227 45.100 0.014 0.000 0.991 23 G HN 0.464 nan 8.290 nan 0.000 0.660 24 N N 0.612 119.354 118.700 0.071 0.000 2.397 24 N HA 0.780 5.591 4.740 0.119 0.000 0.291 24 N C -2.449 173.108 175.510 0.078 0.000 1.065 24 N CA -1.076 52.033 53.050 0.099 0.000 0.884 24 N CB 2.600 41.155 38.487 0.114 0.000 1.551 24 N HN 0.472 nan 8.380 nan 0.000 0.487 25 P HA 0.193 nan 4.420 nan 0.000 0.272 25 P C -0.604 176.739 177.300 0.071 0.000 1.240 25 P CA -0.511 62.639 63.100 0.082 0.000 0.791 25 P CB 0.589 32.312 31.700 0.039 0.000 0.978 26 C N 2.097 121.368 119.300 -0.047 0.000 2.295 26 C HA 0.508 5.039 4.460 0.119 0.000 0.331 26 C C -0.506 174.354 174.990 -0.216 0.000 1.280 26 C CA -0.678 58.208 59.018 -0.219 0.000 1.746 26 C CB -1.622 25.648 27.740 -0.783 0.000 2.328 26 C HN 0.347 nan 8.230 nan 0.000 0.521 27 F N 5.646 125.429 119.950 -0.279 0.000 2.413 27 F HA 0.381 4.979 4.527 0.119 0.000 0.359 27 F C 0.534 176.060 175.800 -0.457 0.000 1.122 27 F CA 0.100 57.883 58.000 -0.361 0.000 1.160 27 F CB 0.949 39.792 39.000 -0.261 0.000 1.146 27 F HN 0.333 nan 8.300 nan 0.000 0.514 28 V N 5.450 125.079 119.914 -0.475 0.000 2.439 28 V HA 0.341 4.533 4.120 0.119 0.000 0.282 28 V C -0.347 175.459 176.094 -0.481 0.000 1.039 28 V CA -0.764 61.329 62.300 -0.344 0.000 0.913 28 V CB 1.104 32.756 31.823 -0.286 0.000 0.983 28 V HN 0.386 nan 8.190 nan 0.000 0.460 29 F N 4.790 124.657 119.950 -0.139 0.000 2.507 29 F HA 0.695 5.296 4.527 0.123 0.000 0.325 29 F C -0.167 175.587 175.800 -0.076 0.000 1.116 29 F CA -0.584 57.239 58.000 -0.295 0.000 0.930 29 F CB 1.692 40.407 39.000 -0.475 0.000 1.146 29 F HN 0.162 nan 8.300 nan 0.000 0.447 30 L N 3.148 124.441 121.223 0.118 0.000 2.409 30 L HA 0.533 4.944 4.340 0.119 0.000 0.272 30 L C -0.306 176.832 176.870 0.447 0.000 0.980 30 L CA -0.594 54.428 54.840 0.303 0.000 0.826 30 L CB 2.216 44.430 42.059 0.259 0.000 1.268 30 L HN 0.683 nan 8.230 nan 0.000 0.407 31 S N 0.925 116.952 115.700 0.544 0.000 2.694 31 S HA 0.719 5.260 4.470 0.119 0.000 0.278 31 S C 0.335 175.141 174.600 0.344 0.000 1.152 31 S CA -0.324 58.187 58.200 0.519 0.000 1.010 31 S CB 1.657 65.154 63.200 0.495 0.000 1.104 31 S HN 0.650 nan 8.310 nan 0.000 0.547 32 G N -0.399 108.567 108.800 0.278 0.000 2.630 32 G HA2 0.600 4.632 3.960 0.119 0.000 0.223 32 G HA3 0.600 4.632 3.960 0.119 0.000 0.223 32 G C -0.071 174.961 174.900 0.220 0.000 1.434 32 G CA -0.552 44.654 45.100 0.177 0.000 1.057 32 G HN 1.042 nan 8.290 nan 0.000 0.570 33 A N -2.010 120.924 122.820 0.190 0.000 2.366 33 A HA 0.710 5.101 4.320 0.119 0.000 0.249 33 A C 0.791 178.480 177.584 0.175 0.000 1.084 33 A CA 0.863 53.006 52.037 0.176 0.000 0.794 33 A CB -0.088 19.004 19.000 0.153 0.000 1.034 33 A HN 2.486 nan 8.150 nan 0.000 0.491 34 G N -1.459 107.411 108.800 0.116 0.000 2.355 34 G HA2 0.247 4.279 3.960 0.119 0.000 0.619 34 G HA3 0.247 4.279 3.960 0.119 0.000 0.619 34 G C -0.482 174.495 174.900 0.128 0.000 1.337 34 G CA -0.376 44.702 45.100 -0.037 0.000 0.993 34 G HN 0.648 nan 8.290 nan 0.000 0.599 35 F N -0.145 119.618 119.950 -0.312 0.000 2.678 35 F HA 0.441 5.038 4.527 0.117 0.000 0.305 35 F C 1.261 176.880 175.800 -0.302 0.000 1.090 35 F CA -1.224 56.540 58.000 -0.394 0.000 1.272 35 F CB -0.342 38.183 39.000 -0.791 0.000 1.060 35 F HN 0.254 nan 8.300 nan 0.000 0.576 36 F N 0.534 120.604 119.950 0.201 0.000 2.518 36 F HA 0.180 4.774 4.527 0.111 0.000 0.359 36 F C 1.308 177.132 175.800 0.041 0.000 1.118 36 F CA -0.529 57.505 58.000 0.055 0.000 1.287 36 F CB 0.067 39.097 39.000 0.050 0.000 1.132 36 F HN -0.294 nan 8.300 nan 0.000 0.587 37 S N 1.155 116.938 115.700 0.138 0.000 2.562 37 S HA 0.060 4.602 4.470 0.119 0.000 0.281 37 S C 1.284 176.049 174.600 0.275 0.000 1.333 37 S CA -0.389 57.896 58.200 0.142 0.000 1.052 37 S CB 0.706 63.968 63.200 0.103 0.000 0.884 37 S HN 0.747 nan 8.310 nan 0.000 0.506 38 T N 4.763 119.529 114.554 0.354 0.000 2.746 38 T HA -0.090 4.331 4.350 0.119 0.000 0.267 38 T C 2.048 176.972 174.700 0.374 0.000 1.039 38 T CA 1.538 63.898 62.100 0.433 0.000 1.142 38 T CB -0.554 68.591 68.868 0.462 0.000 0.866 38 T HN 0.770 nan 8.240 nan 0.000 0.444 39 A N 1.818 124.791 122.820 0.254 0.000 1.972 39 A HA -0.142 4.249 4.320 0.119 0.000 0.219 39 A C 2.060 179.686 177.584 0.070 0.000 1.169 39 A CA 1.624 53.730 52.037 0.114 0.000 0.635 39 A CB -0.453 18.606 19.000 0.098 0.000 0.810 39 A HN 0.376 nan 8.150 nan 0.000 0.446 40 D N -0.377 120.063 120.400 0.066 0.000 2.137 40 D HA -0.122 4.590 4.640 0.119 0.000 0.202 40 D C 1.769 177.954 176.300 -0.192 0.000 0.970 40 D CA 1.229 55.167 54.000 -0.103 0.000 0.837 40 D CB -0.528 40.183 40.800 -0.149 0.000 0.981 40 D HN 0.407 nan 8.370 nan 0.000 0.475 41 N N 0.157 118.837 118.700 -0.034 0.000 2.137 41 N HA -0.170 4.641 4.740 0.119 0.000 0.190 41 N C 0.660 176.198 175.510 0.046 0.000 1.017 41 N CA 0.912 53.986 53.050 0.040 0.000 0.859 41 N CB -0.227 38.369 38.487 0.182 0.000 1.002 41 N HN 0.078 nan 8.380 nan 0.000 0.428 42 F N -0.490 119.558 119.950 0.162 0.000 2.684 42 F HA 0.486 5.084 4.527 0.118 0.000 0.298 42 F C 1.653 177.422 175.800 -0.052 0.000 1.120 42 F CA -0.213 57.834 58.000 0.079 0.000 1.332 42 F CB -0.122 38.770 39.000 -0.181 0.000 0.986 42 F HN 0.003 nan 8.300 nan 0.000 0.524 43 A N 0.309 123.208 122.820 0.132 0.000 1.940 43 A HA -0.233 4.158 4.320 0.119 0.000 0.219 43 A C 2.236 179.858 177.584 0.064 0.000 1.176 43 A CA 1.960 54.041 52.037 0.073 0.000 0.631 43 A CB -0.447 18.592 19.000 0.066 0.000 0.814 43 A HN 0.323 nan 8.150 nan 0.000 0.446 44 N N -0.203 118.538 118.700 0.068 0.000 2.244 44 N HA -0.051 4.761 4.740 0.119 0.000 0.183 44 N C 1.541 177.034 175.510 -0.029 0.000 1.016 44 N CA 1.383 54.394 53.050 -0.065 0.000 0.866 44 N CB -0.315 38.018 38.487 -0.257 0.000 0.980 44 N HN 0.617 nan 8.380 nan 0.000 0.430 45 I N 0.173 120.768 120.570 0.042 0.000 2.429 45 I HA -0.062 4.180 4.170 0.119 0.000 0.247 45 I C 1.931 178.040 176.117 -0.013 0.000 1.099 45 I CA 0.434 61.769 61.300 0.058 0.000 1.422 45 I CB -0.039 38.100 38.000 0.232 0.000 1.112 45 I HN -0.026 nan 8.210 nan 0.000 0.430 46 I N 1.128 121.650 120.570 -0.081 0.000 2.163 46 I HA -0.313 3.928 4.170 0.119 0.000 0.243 46 I C 1.752 177.809 176.117 -0.100 0.000 1.085 46 I CA 1.497 62.705 61.300 -0.154 0.000 1.347 46 I CB -0.515 37.321 38.000 -0.273 0.000 1.044 46 I HN 0.240 nan 8.210 nan 0.000 0.408 47 D N 0.874 121.233 120.400 -0.070 0.000 2.350 47 D HA -0.119 4.592 4.640 0.119 0.000 0.216 47 D C 1.750 178.013 176.300 -0.061 0.000 0.968 47 D CA 1.043 55.008 54.000 -0.057 0.000 0.894 47 D CB -0.085 40.693 40.800 -0.035 0.000 0.909 47 D HN 0.380 nan 8.370 nan 0.000 0.520 48 K N -0.410 119.949 120.400 -0.069 0.000 2.358 48 K HA 0.209 4.601 4.320 0.119 0.000 0.197 48 K C 0.362 176.902 176.600 -0.099 0.000 1.025 48 K CA -0.126 56.118 56.287 -0.073 0.000 1.104 48 K CB 0.915 33.377 32.500 -0.065 0.000 0.855 48 K HN 0.046 nan 8.250 nan 0.000 0.531 49 L N 3.146 124.292 121.223 -0.128 0.000 2.319 49 L HA 0.221 4.633 4.340 0.119 0.000 0.280 49 L C -2.185 174.600 176.870 -0.142 0.000 1.099 49 L CA -2.149 52.578 54.840 -0.188 0.000 0.828 49 L CB 0.253 42.145 42.059 -0.279 0.000 1.150 49 L HN -0.174 nan 8.230 nan 0.000 0.442 50 P HA 0.005 nan 4.420 nan 0.000 0.269 50 P C 0.003 177.252 177.300 -0.085 0.000 1.209 50 P CA -0.241 62.806 63.100 -0.089 0.000 0.776 50 P CB 0.588 32.243 31.700 -0.074 0.000 0.876 51 D N 0.365 120.726 120.400 -0.065 0.000 2.309 51 D HA -0.111 4.601 4.640 0.119 0.000 0.212 51 D C 1.457 177.725 176.300 -0.053 0.000 0.968 51 D CA 1.299 55.263 54.000 -0.061 0.000 0.882 51 D CB -0.185 40.586 40.800 -0.048 0.000 0.918 51 D HN 0.408 nan 8.370 nan 0.000 0.503 52 S N -0.022 115.652 115.700 -0.043 0.000 2.515 52 S HA -0.046 4.495 4.470 0.119 0.000 0.231 52 S C 0.984 175.571 174.600 -0.021 0.000 0.987 52 S CA 0.075 58.259 58.200 -0.026 0.000 0.936 52 S CB 0.196 63.387 63.200 -0.015 0.000 0.766 52 S HN 0.027 nan 8.310 nan 0.000 0.528 53 I N 3.096 123.639 120.570 -0.045 0.000 2.315 53 I HA 0.425 4.667 4.170 0.119 0.000 0.291 53 I C 1.171 177.260 176.117 -0.047 0.000 1.006 53 I CA -0.688 60.593 61.300 -0.031 0.000 1.265 53 I CB 0.341 38.274 38.000 -0.112 0.000 1.387 53 I HN 0.197 nan 8.210 nan 0.000 0.475 54 G N 7.255 116.037 108.800 -0.029 0.000 2.594 54 G HA2 0.441 4.473 3.960 0.119 0.000 0.243 54 G HA3 0.441 4.473 3.960 0.119 0.000 0.243 54 G C -0.267 174.571 174.900 -0.104 0.000 1.229 54 G CA -0.275 44.756 45.100 -0.114 0.000 0.843 54 G HN 0.438 nan 8.290 nan 0.000 0.578 55 I N 0.520 120.965 120.570 -0.208 0.000 2.619 55 I HA 0.403 4.644 4.170 0.119 0.000 0.292 55 I C -1.065 174.959 176.117 -0.154 0.000 1.100 55 I CA -0.668 60.583 61.300 -0.081 0.000 1.043 55 I CB 1.751 39.718 38.000 -0.054 0.000 1.239 55 I HN 0.386 nan 8.210 nan 0.000 0.420 56 L N 6.122 127.324 121.223 -0.034 0.000 2.476 56 L HA 0.637 5.049 4.340 0.119 0.000 0.269 56 L C -0.435 176.507 176.870 0.120 0.000 0.965 56 L CA 0.107 54.923 54.840 -0.041 0.000 0.845 56 L CB 1.873 43.822 42.059 -0.183 0.000 1.259 56 L HN 0.769 nan 8.230 nan 0.000 0.403 57 T N 3.113 117.742 114.554 0.124 0.000 2.863 57 T HA 0.797 5.218 4.350 0.119 0.000 0.285 57 T C -0.361 174.472 174.700 0.222 0.000 1.009 57 T CA -0.555 61.669 62.100 0.207 0.000 0.989 57 T CB 1.294 70.265 68.868 0.172 0.000 1.004 57 T HN 0.483 nan 8.240 nan 0.000 0.455 58 I N 2.247 122.998 120.570 0.302 0.000 2.466 58 I HA 0.346 4.588 4.170 0.119 0.000 0.289 58 I C -1.029 175.356 176.117 0.446 0.000 1.026 58 I CA -0.996 60.517 61.300 0.356 0.000 1.078 58 I CB 1.971 40.172 38.000 0.336 0.000 1.249 58 I HN 0.591 nan 8.210 nan 0.000 0.429 59 D N 5.526 126.209 120.400 0.473 0.000 2.280 59 D HA 0.447 5.159 4.640 0.119 0.000 0.243 59 D C 0.299 176.815 176.300 0.360 0.000 1.129 59 D CA 0.035 54.286 54.000 0.418 0.000 0.848 59 D CB 1.780 42.820 40.800 0.400 0.000 1.107 59 D HN 0.605 nan 8.370 nan 0.000 0.471 60 A N 3.937 126.908 122.820 0.250 0.000 2.429 60 A HA 0.368 4.760 4.320 0.119 0.000 0.242 60 A C -2.128 175.377 177.584 -0.133 0.000 1.088 60 A CA -0.874 51.090 52.037 -0.123 0.000 0.784 60 A CB -0.285 18.587 19.000 -0.212 0.000 1.038 60 A HN 0.356 nan 8.150 nan 0.000 0.501 61 P HA 0.093 nan 4.420 nan 0.000 0.266 61 P C -0.112 177.133 177.300 -0.090 0.000 1.195 61 P CA 0.600 63.618 63.100 -0.138 0.000 0.768 61 P CB 0.028 31.619 31.700 -0.182 0.000 0.838 62 N N -1.324 117.351 118.700 -0.042 0.000 2.776 62 N HA -0.146 4.666 4.740 0.119 0.000 0.250 62 N C -0.614 174.824 175.510 -0.120 0.000 1.112 62 N CA 0.718 53.733 53.050 -0.059 0.000 0.733 62 N CB -1.247 37.257 38.487 0.028 0.000 1.097 62 N HN 0.614 nan 8.380 nan 0.000 0.558 63 S N -2.220 113.435 115.700 -0.075 0.000 2.579 63 S HA 0.812 5.353 4.470 0.119 0.000 0.272 63 S C 0.838 175.396 174.600 -0.070 0.000 1.141 63 S CA -0.070 58.102 58.200 -0.046 0.000 0.843 63 S CB 2.228 65.483 63.200 0.092 0.000 1.122 63 S HN 0.715 nan 8.310 nan 0.000 0.468 64 G N 1.560 110.281 108.800 -0.131 0.000 2.672 64 G HA2 -0.331 3.700 3.960 0.119 0.000 0.324 64 G HA3 -0.331 3.700 3.960 0.119 0.000 0.324 64 G C 0.122 174.703 174.900 -0.532 0.000 1.286 64 G CA 1.148 46.053 45.100 -0.324 0.000 1.004 64 G HN 1.192 nan 8.290 nan 0.000 0.548 65 Y N 1.866 121.951 120.300 -0.358 0.000 2.524 65 Y HA 0.562 5.162 4.550 0.084 0.000 0.266 65 Y C 1.911 177.640 175.900 -0.285 0.000 1.180 65 Y CA 0.302 58.026 58.100 -0.627 0.000 1.244 65 Y CB 0.282 37.838 38.460 -1.508 0.000 1.125 65 Y HN 0.332 nan 8.280 nan 0.000 0.524 66 S N 1.611 117.341 115.700 0.050 0.000 2.593 66 S HA 0.219 4.761 4.470 0.119 0.000 0.269 66 S C -2.241 172.428 174.600 0.116 0.000 1.334 66 S CA -1.026 57.269 58.200 0.159 0.000 1.015 66 S CB 0.514 63.815 63.200 0.169 0.000 0.912 66 S HN -0.016 nan 8.310 nan 0.000 0.541 67 P HA 0.120 nan 4.420 nan 0.000 0.269 67 P C -0.728 176.597 177.300 0.041 0.000 1.215 67 P CA -0.497 62.656 63.100 0.087 0.000 0.780 67 P CB 0.251 32.003 31.700 0.087 0.000 0.898 68 V N -0.027 119.893 119.914 0.009 0.000 2.607 68 V HA 0.781 4.972 4.120 0.119 0.000 0.289 68 V C -0.134 175.993 176.094 0.054 0.000 1.053 68 V CA -0.299 62.004 62.300 0.005 0.000 0.996 68 V CB 0.797 32.569 31.823 -0.084 0.000 0.995 68 V HN 0.773 nan 8.190 nan 0.000 0.476 69 S N 2.169 117.949 115.700 0.134 0.000 2.565 69 S HA 0.372 4.913 4.470 0.119 0.000 0.274 69 S C -0.972 173.749 174.600 0.203 0.000 1.144 69 S CA -0.823 57.462 58.200 0.140 0.000 0.849 69 S CB 1.246 64.487 63.200 0.069 0.000 1.103 69 S HN 1.134 nan 8.310 nan 0.000 0.455 70 N N 1.381 120.184 118.700 0.171 0.000 2.468 70 N HA 0.194 5.005 4.740 0.119 0.000 0.265 70 N C 0.509 175.976 175.510 -0.072 0.000 1.199 70 N CA 0.095 53.170 53.050 0.042 0.000 0.928 70 N CB 0.528 39.064 38.487 0.082 0.000 1.059 70 N HN 0.596 nan 8.380 nan 0.000 0.467 71 Q N 2.581 122.263 119.800 -0.197 0.000 2.282 71 Q HA 0.176 4.588 4.340 0.119 0.000 0.206 71 Q C 1.343 177.268 176.000 -0.125 0.000 0.878 71 Q CA 0.019 55.732 55.803 -0.150 0.000 0.944 71 Q CB 0.153 28.780 28.738 -0.185 0.000 1.100 71 Q HN 0.738 nan 8.270 nan 0.000 0.509 72 A N 1.929 124.671 122.820 -0.130 0.000 1.927 72 A HA -0.209 4.183 4.320 0.119 0.000 0.220 72 A C 1.482 179.036 177.584 -0.050 0.000 1.185 72 A CA 1.665 53.650 52.037 -0.087 0.000 0.639 72 A CB -0.191 18.767 19.000 -0.069 0.000 0.820 72 A HN 0.280 nan 8.150 nan 0.000 0.451 73 N N -0.652 118.026 118.700 -0.038 0.000 2.251 73 N HA 0.209 5.020 4.740 0.119 0.000 0.217 73 N C -0.630 174.869 175.510 -0.019 0.000 1.124 73 N CA 0.119 53.155 53.050 -0.022 0.000 0.843 73 N CB 0.711 39.191 38.487 -0.012 0.000 1.024 73 N HN 0.228 nan 8.380 nan 0.000 0.501 74 V N 0.160 120.058 119.914 -0.028 0.000 2.427 74 V HA 0.694 4.885 4.120 0.119 0.000 0.286 74 V C 0.861 176.945 176.094 -0.017 0.000 1.034 74 V CA -0.905 61.386 62.300 -0.015 0.000 0.893 74 V CB 1.462 33.271 31.823 -0.022 0.000 0.982 74 V HN 0.140 nan 8.190 nan 0.000 0.452 75 G N 1.802 110.601 108.800 -0.001 0.000 2.454 75 G HA2 0.497 4.529 3.960 0.119 0.000 0.329 75 G HA3 0.497 4.529 3.960 0.119 0.000 0.329 75 G C 0.374 175.289 174.900 0.025 0.000 1.177 75 G CA -0.705 44.385 45.100 -0.017 0.000 0.951 75 G HN 0.702 nan 8.290 nan 0.000 0.485 76 L N 0.565 121.785 121.223 -0.004 0.000 2.081 76 L HA -0.092 4.319 4.340 0.119 0.000 0.212 76 L C 2.643 179.554 176.870 0.068 0.000 1.080 76 L CA 1.849 56.728 54.840 0.064 0.000 0.754 76 L CB -0.150 41.889 42.059 -0.032 0.000 0.893 76 L HN 0.599 nan 8.230 nan 0.000 0.433 77 R N -0.235 120.265 120.500 -0.000 0.000 2.096 77 R HA -0.164 4.248 4.340 0.119 0.000 0.235 77 R C 1.810 178.123 176.300 0.022 0.000 1.127 77 R CA 1.860 57.953 56.100 -0.012 0.000 0.968 77 R CB -0.543 29.735 30.300 -0.038 0.000 0.861 77 R HN 0.548 nan 8.270 nan 0.000 0.440 78 D N -0.692 119.744 120.400 0.060 0.000 2.117 78 D HA -0.227 4.484 4.640 0.119 0.000 0.198 78 D C 1.647 178.056 176.300 0.181 0.000 0.982 78 D CA 0.863 54.919 54.000 0.093 0.000 0.828 78 D CB -0.488 40.367 40.800 0.091 0.000 0.967 78 D HN 0.437 nan 8.370 nan 0.000 0.464 79 W N 1.660 122.955 121.300 -0.009 0.000 2.381 79 W HA -0.173 4.559 4.660 0.119 0.000 0.301 79 W C 1.795 178.315 176.519 0.001 0.000 1.205 79 W CA 0.544 57.895 57.345 0.011 0.000 1.285 79 W CB 0.082 29.558 29.460 0.027 0.000 1.133 79 W HN -0.231 nan 8.180 nan 0.000 0.521 80 V N 1.768 121.626 119.914 -0.094 0.000 2.343 80 V HA -0.373 3.818 4.120 0.119 0.000 0.247 80 V C 1.818 177.768 176.094 -0.239 0.000 1.051 80 V CA 2.526 64.674 62.300 -0.254 0.000 1.036 80 V CB -1.160 30.577 31.823 -0.143 0.000 0.654 80 V HN 0.273 nan 8.190 nan 0.000 0.451 81 N N 0.036 118.665 118.700 -0.118 0.000 2.166 81 N HA -0.138 4.674 4.740 0.119 0.000 0.186 81 N C 1.909 177.364 175.510 -0.093 0.000 1.019 81 N CA 1.122 54.115 53.050 -0.094 0.000 0.856 81 N CB -0.249 38.216 38.487 -0.038 0.000 0.993 81 N HN 0.504 nan 8.380 nan 0.000 0.426 82 A N 1.346 124.126 122.820 -0.066 0.000 1.873 82 A HA -0.075 4.317 4.320 0.119 0.000 0.215 82 A C 2.115 179.615 177.584 -0.139 0.000 1.186 82 A CA 0.922 52.941 52.037 -0.030 0.000 0.616 82 A CB -0.580 18.503 19.000 0.139 0.000 0.823 82 A HN 0.164 nan 8.150 nan 0.000 0.442 83 I N 0.011 120.360 120.570 -0.367 0.000 2.208 83 I HA -0.181 4.060 4.170 0.119 0.000 0.245 83 I C 1.154 177.127 176.117 -0.240 0.000 1.097 83 I CA 0.410 61.482 61.300 -0.380 0.000 1.363 83 I CB -0.425 37.187 38.000 -0.647 0.000 1.051 83 I HN 0.252 nan 8.210 nan 0.000 0.413 87 F N 2.900 122.915 119.950 0.108 0.000 2.063 87 F HA -0.285 4.313 4.527 0.118 0.000 0.298 87 F C 2.912 178.661 175.800 -0.085 0.000 1.109 87 F CA 2.612 60.688 58.000 0.127 0.000 1.212 87 F CB -0.948 38.053 39.000 0.001 0.000 0.973 87 F HN 0.266 nan 8.300 nan 0.000 0.480 88 E N -1.317 118.945 120.200 0.104 0.000 2.472 88 E HA -0.200 4.222 4.350 0.119 0.000 0.200 88 E C 1.655 178.187 176.600 -0.113 0.000 1.046 88 E CA 1.249 57.621 56.400 -0.047 0.000 0.871 88 E CB -1.577 28.106 29.700 -0.029 0.000 0.806 88 E HN 0.691 nan 8.360 nan 0.000 0.533 89 H N -1.699 117.223 119.070 -0.246 0.000 2.502 89 H HA 0.290 4.918 4.556 0.120 0.000 0.283 89 H C -0.232 174.679 175.328 -0.694 0.000 1.015 89 H CA 0.570 56.309 56.048 -0.515 0.000 1.298 89 H CB -0.029 29.293 29.762 -0.733 0.000 1.411 89 H HN 0.363 nan 8.280 nan 0.000 0.556 90 F N -0.632 119.233 119.950 -0.142 0.000 2.575 90 F HA 0.341 4.938 4.527 0.118 0.000 0.330 90 F C 1.318 176.962 175.800 -0.260 0.000 1.056 90 F CA -1.027 56.864 58.000 -0.183 0.000 0.964 90 F CB 1.637 40.610 39.000 -0.045 0.000 1.258 90 F HN -0.240 nan 8.300 nan 0.000 0.484 91 K N 1.170 121.635 120.400 0.109 0.000 2.155 91 K HA -0.039 4.353 4.320 0.119 0.000 0.203 91 K C 0.280 176.852 176.600 -0.046 0.000 1.052 91 K CA 0.608 56.900 56.287 0.009 0.000 0.948 91 K CB -0.373 32.182 32.500 0.091 0.000 0.728 91 K HN 0.519 nan 8.250 nan 0.000 0.448 92 F N 0.847 120.865 119.950 0.113 0.000 2.637 92 F HA -0.108 4.491 4.527 0.119 0.000 0.372 92 F C 1.278 177.119 175.800 0.067 0.000 1.107 92 F CA 0.329 58.374 58.000 0.075 0.000 1.325 92 F CB 0.155 39.187 39.000 0.053 0.000 1.016 92 F HN -0.021 nan 8.300 nan 0.000 0.593 93 Q N 2.193 122.116 119.800 0.205 0.000 2.392 93 Q HA 0.351 4.763 4.340 0.119 0.000 0.219 93 Q C 0.522 176.658 176.000 0.228 0.000 0.895 93 Q CA 0.565 56.441 55.803 0.122 0.000 0.929 93 Q CB -0.162 28.623 28.738 0.079 0.000 1.077 93 Q HN 1.027 nan 8.270 nan 0.000 0.532 94 S N -1.250 114.643 115.700 0.321 0.000 2.588 94 S HA 0.821 5.363 4.470 0.119 0.000 0.275 94 S C -0.718 174.068 174.600 0.309 0.000 1.130 94 S CA -0.303 58.050 58.200 0.256 0.000 0.855 94 S CB 1.314 64.567 63.200 0.088 0.000 1.116 94 S HN 1.121 nan 8.310 nan 0.000 0.472 95 Y N -0.938 119.370 120.300 0.014 0.000 2.624 95 Y HA 0.826 5.448 4.550 0.120 0.000 0.334 95 Y C -2.378 173.362 175.900 -0.267 0.000 1.155 95 Y CA -1.554 56.434 58.100 -0.185 0.000 1.046 95 Y CB 0.441 38.757 38.460 -0.240 0.000 1.316 95 Y HN 0.621 nan 8.280 nan 0.000 0.457 96 L N 2.940 123.889 121.223 -0.458 0.000 2.342 96 L HA 0.610 5.022 4.340 0.119 0.000 0.271 96 L C -1.178 175.454 176.870 -0.396 0.000 1.008 96 L CA -0.878 53.605 54.840 -0.595 0.000 0.818 96 L CB 1.797 43.219 42.059 -1.063 0.000 1.296 96 L HN 0.681 nan 8.230 nan 0.000 0.427 97 L N 2.612 123.721 121.223 -0.190 0.000 2.298 97 L HA 0.517 4.929 4.340 0.119 0.000 0.284 97 L C -0.920 175.752 176.870 -0.329 0.000 1.013 97 L CA -0.268 54.518 54.840 -0.090 0.000 0.824 97 L CB 1.162 43.393 42.059 0.286 0.000 1.221 97 L HN 0.737 nan 8.230 nan 0.000 0.418 98 C N 6.923 125.909 119.300 -0.523 0.000 2.281 98 C HA 0.863 5.395 4.460 0.119 0.000 0.323 98 C C -0.198 174.550 174.990 -0.402 0.000 1.270 98 C CA -0.327 58.360 59.018 -0.553 0.000 1.559 98 C CB -0.041 27.285 27.740 -0.691 0.000 2.239 98 C HN 0.765 nan 8.230 nan 0.000 0.488 99 V N 4.834 124.601 119.914 -0.244 0.000 3.102 99 V HA 0.670 4.862 4.120 0.119 0.000 0.312 99 V C -1.068 175.096 176.094 0.117 0.000 1.135 99 V CA -0.438 61.871 62.300 0.015 0.000 1.022 99 V CB 1.839 33.722 31.823 0.101 0.000 1.056 99 V HN 0.979 nan 8.190 nan 0.000 0.436 100 H N 1.511 120.630 119.070 0.081 0.000 2.600 100 H HA 0.562 5.189 4.556 0.119 0.000 0.357 100 H C 0.481 175.747 175.328 -0.103 0.000 1.106 100 H CA 0.675 56.626 56.048 -0.160 0.000 1.193 100 H CB 2.190 31.629 29.762 -0.538 0.000 1.594 100 H HN 1.406 nan 8.280 nan 0.000 0.526 101 S N 2.366 117.663 115.700 -0.671 0.000 4.059 101 S HA -0.334 4.208 4.470 0.119 0.000 0.624 101 S C 1.808 176.330 174.600 -0.130 0.000 2.019 101 S CA 1.885 59.830 58.200 -0.424 0.000 4.197 101 S CB -1.464 61.420 63.200 -0.527 0.000 0.215 101 S HN 0.832 nan 8.310 nan 0.000 0.609 102 I N 0.923 121.505 120.570 0.021 0.000 2.850 102 I HA 0.196 4.437 4.170 0.119 0.000 0.266 102 I C 2.037 178.287 176.117 0.222 0.000 1.257 102 I CA 1.711 63.120 61.300 0.182 0.000 1.465 102 I CB -1.144 37.066 38.000 0.349 0.000 1.091 102 I HN 0.532 nan 8.210 nan 0.000 0.467 103 G N 1.513 110.420 108.800 0.178 0.000 2.479 103 G HA2 -0.180 3.851 3.960 0.119 0.000 0.220 103 G HA3 -0.180 3.851 3.960 0.119 0.000 0.220 103 G C 1.561 176.585 174.900 0.207 0.000 1.115 103 G CA 0.692 45.938 45.100 0.243 0.000 0.757 103 G HN 0.563 nan 8.290 nan 0.000 0.560 104 G N 0.662 109.511 108.800 0.082 0.000 2.440 104 G HA2 -0.187 3.845 3.960 0.119 0.000 0.218 104 G HA3 -0.187 3.845 3.960 0.119 0.000 0.218 104 G C 1.508 176.507 174.900 0.164 0.000 1.154 104 G CA 0.901 46.071 45.100 0.116 0.000 0.767 104 G HN 0.343 nan 8.290 nan 0.000 0.552 105 F N 1.792 121.902 119.950 0.268 0.000 2.069 105 F HA -0.006 4.592 4.527 0.118 0.000 0.298 105 F C 3.089 178.962 175.800 0.121 0.000 1.113 105 F CA 0.980 59.089 58.000 0.183 0.000 1.214 105 F CB -0.926 38.165 39.000 0.151 0.000 0.978 105 F HN 0.249 nan 8.300 nan 0.000 0.474 106 A N 0.022 123.037 122.820 0.326 0.000 1.902 106 A HA -0.065 4.327 4.320 0.119 0.000 0.217 106 A C 2.441 180.065 177.584 0.067 0.000 1.181 106 A CA 1.889 54.014 52.037 0.147 0.000 0.623 106 A CB -1.395 17.665 19.000 0.101 0.000 0.818 106 A HN 0.328 nan 8.150 nan 0.000 0.443 107 A N 0.058 122.958 122.820 0.134 0.000 1.873 107 A HA -0.164 4.228 4.320 0.119 0.000 0.218 107 A C 2.181 179.795 177.584 0.050 0.000 1.193 107 A CA 1.736 53.855 52.037 0.137 0.000 0.629 107 A CB -0.802 18.385 19.000 0.313 0.000 0.826 107 A HN 0.507 nan 8.150 nan 0.000 0.447 108 L N -0.877 120.355 121.223 0.015 0.000 2.013 108 L HA -0.278 4.134 4.340 0.119 0.000 0.212 108 L C 2.938 179.788 176.870 -0.033 0.000 1.073 108 L CA 1.544 56.349 54.840 -0.058 0.000 0.753 108 L CB -0.683 41.333 42.059 -0.072 0.000 0.890 108 L HN 0.404 nan 8.230 nan 0.000 0.432 109 Q N 0.032 119.823 119.800 -0.015 0.000 2.119 109 Q HA 0.000 4.412 4.340 0.119 0.000 0.201 109 Q C 1.311 177.265 176.000 -0.076 0.000 0.972 109 Q CA 1.005 56.782 55.803 -0.042 0.000 0.847 109 Q CB -0.277 28.436 28.738 -0.043 0.000 0.903 109 Q HN 0.459 nan 8.270 nan 0.000 0.433 113 Q N -0.626 119.162 119.800 -0.020 0.000 2.422 113 Q HA 0.344 4.755 4.340 0.119 0.000 0.255 113 Q C -0.205 175.784 176.000 -0.018 0.000 0.864 113 Q CA 0.011 55.794 55.803 -0.033 0.000 0.968 113 Q CB 0.969 29.666 28.738 -0.069 0.000 1.130 113 Q HN 0.131 nan 8.270 nan 0.000 0.556 114 S N 0.154 115.850 115.700 -0.007 0.000 2.549 114 S HA 0.055 4.597 4.470 0.119 0.000 0.286 114 S C 0.884 175.553 174.600 0.115 0.000 1.314 114 S CA -0.223 58.005 58.200 0.046 0.000 1.062 114 S CB 0.882 64.139 63.200 0.094 0.000 0.865 114 S HN 0.190 nan 8.310 nan 0.000 0.498 115 S N 3.644 119.401 115.700 0.094 0.000 2.489 115 S HA 0.064 4.606 4.470 0.119 0.000 0.228 115 S C 0.552 175.232 174.600 0.132 0.000 0.995 115 S CA 0.452 58.703 58.200 0.085 0.000 0.934 115 S CB -0.003 63.223 63.200 0.043 0.000 0.771 115 S HN 0.649 nan 8.310 nan 0.000 0.522 116 K N 1.748 122.280 120.400 0.221 0.000 2.295 116 K HA 0.366 4.757 4.320 0.119 0.000 0.270 116 K C -0.125 176.678 176.600 0.339 0.000 1.011 116 K CA -0.211 56.255 56.287 0.299 0.000 0.953 116 K CB 0.457 33.202 32.500 0.408 0.000 0.956 116 K HN 0.135 nan 8.250 nan 0.000 0.477 117 A N 2.179 125.119 122.820 0.200 0.000 2.395 117 A HA 0.069 4.460 4.320 0.119 0.000 0.286 117 A C -0.047 177.413 177.584 -0.206 0.000 1.193 117 A CA -0.480 51.579 52.037 0.037 0.000 0.852 117 A CB -0.073 18.940 19.000 0.021 0.000 1.118 117 A HN 0.814 nan 8.150 nan 0.000 0.524 118 C N 4.735 123.803 119.300 -0.387 0.000 2.482 118 C HA 0.439 4.971 4.460 0.119 0.000 0.378 118 C C 1.330 176.077 174.990 -0.405 0.000 1.284 118 C CA -0.506 58.033 59.018 -0.797 0.000 1.826 118 C CB -1.445 25.932 27.740 -0.606 0.000 2.473 118 C HN 0.821 nan 8.230 nan 0.000 0.562 119 L N 5.577 126.556 121.223 -0.406 0.000 2.567 119 L HA 0.361 4.772 4.340 0.119 0.000 0.225 119 L C 1.257 177.986 176.870 -0.235 0.000 1.119 119 L CA 0.576 55.270 54.840 -0.244 0.000 0.871 119 L CB -0.664 41.276 42.059 -0.198 0.000 1.036 119 L HN 0.954 nan 8.230 nan 0.000 0.459 120 G N -0.308 108.333 108.800 -0.265 0.000 2.340 120 G HA2 0.233 4.265 3.960 0.119 0.000 0.300 120 G HA3 0.233 4.265 3.960 0.119 0.000 0.300 120 G C -2.202 172.642 174.900 -0.094 0.000 1.488 120 G CA -0.663 44.332 45.100 -0.175 0.000 0.878 120 G HN -0.203 nan 8.290 nan 0.000 0.618 121 F N 0.755 120.610 119.950 -0.159 0.000 2.482 121 F HA 0.827 5.426 4.527 0.119 0.000 0.331 121 F C -0.878 174.875 175.800 -0.077 0.000 1.115 121 F CA -1.404 56.533 58.000 -0.104 0.000 0.955 121 F CB 1.572 40.551 39.000 -0.035 0.000 1.136 121 F HN 0.295 nan 8.300 nan 0.000 0.452 122 I N 5.671 125.770 120.570 -0.786 0.000 2.390 122 I HA 0.456 4.698 4.170 0.119 0.000 0.283 122 I C 0.226 175.784 176.117 -0.932 0.000 1.016 122 I CA -0.348 60.601 61.300 -0.585 0.000 1.151 122 I CB 1.510 39.360 38.000 -0.250 0.000 1.293 122 I HN 0.738 nan 8.210 nan 0.000 0.458 123 G N 6.827 115.140 108.800 -0.812 0.000 2.370 123 G HA2 0.561 4.592 3.960 0.119 0.000 0.317 123 G HA3 0.561 4.592 3.960 0.119 0.000 0.317 123 G C -0.631 174.157 174.900 -0.187 0.000 1.162 123 G CA -0.437 44.325 45.100 -0.564 0.000 0.922 123 G HN 0.281 nan 8.290 nan 0.000 0.454 124 L N 2.566 123.715 121.223 -0.122 0.000 2.288 124 L HA 0.312 4.724 4.340 0.119 0.000 0.283 124 L C 0.900 177.723 176.870 -0.079 0.000 1.072 124 L CA -0.265 54.557 54.840 -0.030 0.000 0.862 124 L CB -0.417 41.662 42.059 0.033 0.000 1.245 124 L HN 0.782 nan 8.230 nan 0.000 0.432 125 E N 1.679 121.781 120.200 -0.164 0.000 2.197 125 E HA -0.199 4.223 4.350 0.119 0.000 0.184 125 E C -2.137 174.407 176.600 -0.094 0.000 1.439 125 E CA -0.281 56.037 56.400 -0.137 0.000 0.688 125 E CB -0.740 28.984 29.700 0.040 0.000 1.090 125 E HN 0.434 nan 8.360 nan 0.000 0.341 126 P HA -0.008 nan 4.420 nan 0.000 0.271 126 P C -0.274 176.972 177.300 -0.090 0.000 1.218 126 P CA 0.021 62.937 63.100 -0.306 0.000 0.780 126 P CB 0.695 31.872 31.700 -0.872 0.000 0.901 127 T N 2.306 116.781 114.554 -0.132 0.000 2.769 127 T HA 0.219 4.641 4.350 0.119 0.000 0.293 127 T C 0.561 175.228 174.700 -0.053 0.000 0.931 127 T CA -0.065 61.995 62.100 -0.066 0.000 1.139 127 T CB -0.618 68.224 68.868 -0.043 0.000 0.881 127 T HN 0.463 nan 8.240 nan 0.000 0.532 128 T N 1.372 115.993 114.554 0.112 0.000 2.913 128 T HA 0.414 4.835 4.350 0.119 0.000 0.297 128 T C 0.950 175.688 174.700 0.063 0.000 1.029 128 T CA -0.995 61.159 62.100 0.091 0.000 1.104 128 T CB 0.526 69.357 68.868 -0.063 0.000 0.964 128 T HN 0.259 nan 8.240 nan 0.000 0.532 132 Y N 2.799 123.133 120.300 0.055 0.000 2.220 132 Y HA -0.019 4.602 4.550 0.119 0.000 0.291 132 Y C 2.543 178.490 175.900 0.078 0.000 1.129 132 Y CA 2.041 60.204 58.100 0.104 0.000 1.161 132 Y CB -0.078 38.469 38.460 0.144 0.000 0.997 132 Y HN 0.017 nan 8.280 nan 0.000 0.522 133 R N 0.184 120.738 120.500 0.089 0.000 2.080 133 R HA -0.186 4.225 4.340 0.119 0.000 0.236 133 R C 2.558 178.901 176.300 0.073 0.000 1.137 133 R CA 1.376 57.517 56.100 0.068 0.000 0.943 133 R CB -0.819 29.504 30.300 0.038 0.000 0.846 133 R HN 0.449 nan 8.270 nan 0.000 0.431 134 A N 0.746 123.589 122.820 0.039 0.000 1.892 134 A HA -0.157 4.235 4.320 0.119 0.000 0.218 134 A C 2.399 179.994 177.584 0.018 0.000 1.188 134 A CA 2.027 54.084 52.037 0.032 0.000 0.631 134 A CB -1.293 17.719 19.000 0.021 0.000 0.822 134 A HN 0.518 nan 8.150 nan 0.000 0.447 135 G N -1.680 107.112 108.800 -0.014 0.000 2.408 135 G HA2 -0.160 3.871 3.960 0.119 0.000 0.217 135 G HA3 -0.160 3.871 3.960 0.119 0.000 0.217 135 G C 1.450 176.307 174.900 -0.072 0.000 1.150 135 G CA 1.062 46.134 45.100 -0.047 0.000 0.776 135 G HN 0.502 nan 8.290 nan 0.000 0.542 136 F N 2.346 122.135 119.950 -0.268 0.000 2.075 136 F HA -0.087 4.511 4.527 0.119 0.000 0.297 136 F C 2.832 178.589 175.800 -0.071 0.000 1.113 136 F CA 1.990 59.855 58.000 -0.225 0.000 1.218 136 F CB -0.275 38.556 39.000 -0.281 0.000 0.984 136 F HN 0.141 nan 8.300 nan 0.000 0.472 137 S N -0.273 115.469 115.700 0.070 0.000 2.442 137 S HA -0.174 4.368 4.470 0.119 0.000 0.236 137 S C 2.121 176.741 174.600 0.034 0.000 1.007 137 S CA 1.124 59.367 58.200 0.073 0.000 0.965 137 S CB -0.727 62.582 63.200 0.181 0.000 0.773 137 S HN 0.618 nan 8.310 nan 0.000 0.504 138 S N 1.621 117.312 115.700 -0.016 0.000 2.481 138 S HA -0.074 4.467 4.470 0.119 0.000 0.231 138 S C 1.199 175.757 174.600 -0.070 0.000 0.996 138 S CA 0.655 58.850 58.200 -0.008 0.000 0.942 138 S CB -0.236 62.958 63.200 -0.010 0.000 0.768 138 S HN 0.347 nan 8.310 nan 0.000 0.520 139 D N 1.783 122.090 120.400 -0.155 0.000 2.149 139 D HA 0.040 4.752 4.640 0.119 0.000 0.201 139 D C 1.952 178.128 176.300 -0.207 0.000 0.972 139 D CA 1.005 54.895 54.000 -0.183 0.000 0.835 139 D CB -0.105 40.548 40.800 -0.245 0.000 0.966 139 D HN 0.418 nan 8.370 nan 0.000 0.476 140 L N -0.739 120.328 121.223 -0.259 0.000 2.127 140 L HA -0.059 4.352 4.340 0.119 0.000 0.203 140 L C 0.382 176.911 176.870 -0.569 0.000 1.080 140 L CA 0.729 55.320 54.840 -0.416 0.000 0.768 140 L CB -0.067 41.717 42.059 -0.458 0.000 0.924 140 L HN -0.022 nan 8.230 nan 0.000 0.444 141 Y N -0.561 119.693 120.300 -0.076 0.000 2.842 141 Y HA 0.271 4.893 4.550 0.119 0.000 0.334 141 Y C -1.702 174.170 175.900 -0.047 0.000 1.019 141 Y CA -2.269 55.801 58.100 -0.049 0.000 1.258 141 Y CB 0.328 38.768 38.460 -0.033 0.000 1.106 141 Y HN -0.073 nan 8.280 nan 0.000 0.545 142 P HA -0.263 nan 4.420 nan 0.000 0.216 142 P C 1.544 178.862 177.300 0.030 0.000 1.150 142 P CA 1.556 64.662 63.100 0.009 0.000 0.843 142 P CB 0.274 31.965 31.700 -0.016 0.000 0.787 143 Q N -0.177 119.654 119.800 0.053 0.000 2.449 143 Q HA -0.159 4.252 4.340 0.119 0.000 0.214 143 Q C 1.600 177.620 176.000 0.034 0.000 0.986 143 Q CA 1.304 57.131 55.803 0.041 0.000 0.893 143 Q CB -1.329 27.439 28.738 0.050 0.000 0.940 143 Q HN 0.351 nan 8.270 nan 0.000 0.477 144 L N 0.066 121.316 121.223 0.046 0.000 2.599 144 L HA 0.281 4.692 4.340 0.119 0.000 0.230 144 L C 0.936 177.816 176.870 0.016 0.000 1.141 144 L CA 0.407 55.265 54.840 0.030 0.000 0.877 144 L CB -0.110 41.976 42.059 0.044 0.000 1.009 144 L HN 0.333 nan 8.230 nan 0.000 0.447 154 A N 0.929 123.776 122.820 0.044 0.000 1.825 154 A HA 0.476 4.867 4.320 0.119 0.000 0.214 154 A C 2.702 180.327 177.584 0.068 0.000 1.206 154 A CA 2.496 54.568 52.037 0.058 0.000 0.609 154 A CB -1.680 17.356 19.000 0.059 0.000 0.851 154 A HN 1.805 nan 8.150 nan 0.000 0.445 155 A N -0.207 122.648 122.820 0.058 0.000 2.032 155 A HA -0.212 4.180 4.320 0.119 0.000 0.221 155 A C 1.644 179.263 177.584 0.058 0.000 1.165 155 A CA 2.219 54.288 52.037 0.053 0.000 0.645 155 A CB -0.787 18.235 19.000 0.038 0.000 0.807 155 A HN 0.527 nan 8.150 nan 0.000 0.453 156 D N -0.601 119.833 120.400 0.057 0.000 2.078 156 D HA -0.078 4.633 4.640 0.119 0.000 0.193 156 D C 2.624 178.989 176.300 0.108 0.000 0.990 156 D CA 2.397 56.435 54.000 0.064 0.000 0.827 156 D CB -0.454 40.369 40.800 0.039 0.000 0.975 156 D HN 0.444 nan 8.370 nan 0.000 0.451 157 R N 1.128 121.694 120.500 0.110 0.000 2.096 157 R HA -0.110 4.301 4.340 0.119 0.000 0.240 157 R C 2.243 178.686 176.300 0.238 0.000 1.139 157 R CA 1.517 57.723 56.100 0.177 0.000 0.952 157 R CB -1.662 28.722 30.300 0.140 0.000 0.854 157 R HN 0.233 nan 8.270 nan 0.000 0.436 158 L N 1.086 122.402 121.223 0.156 0.000 2.017 158 L HA -0.186 4.225 4.340 0.119 0.000 0.208 158 L C 2.524 179.438 176.870 0.074 0.000 1.073 158 L CA 2.819 57.731 54.840 0.119 0.000 0.745 158 L CB -1.555 40.541 42.059 0.062 0.000 0.894 158 L HN 0.648 nan 8.230 nan 0.000 0.432 159 N N -1.064 117.677 118.700 0.068 0.000 2.309 159 N HA -0.302 4.510 4.740 0.119 0.000 0.182 159 N C 1.826 177.412 175.510 0.127 0.000 1.018 159 N CA 1.363 54.439 53.050 0.043 0.000 0.876 159 N CB -0.904 37.605 38.487 0.038 0.000 0.972 159 N HN 0.557 nan 8.380 nan 0.000 0.434 160 Y N 0.893 121.239 120.300 0.077 0.000 2.070 160 Y HA -0.008 4.615 4.550 0.121 0.000 0.279 160 Y C 2.079 178.087 175.900 0.180 0.000 1.134 160 Y CA 1.576 59.742 58.100 0.111 0.000 1.113 160 Y CB -0.614 37.910 38.460 0.107 0.000 0.981 160 Y HN 0.196 nan 8.280 nan 0.000 0.487 161 L N 0.774 121.996 121.223 -0.002 0.000 2.191 161 L HA -0.194 4.217 4.340 0.119 0.000 0.212 161 L C 2.431 179.530 176.870 0.382 0.000 1.103 161 L CA 1.419 56.299 54.840 0.066 0.000 0.769 161 L CB -0.720 41.534 42.059 0.326 0.000 0.908 161 L HN 0.106 nan 8.230 nan 0.000 0.438 162 K N -0.063 120.492 120.400 0.258 0.000 2.002 162 K HA -0.141 4.251 4.320 0.119 0.000 0.209 162 K C 1.751 178.481 176.600 0.216 0.000 1.048 162 K CA 1.522 57.897 56.287 0.146 0.000 0.930 162 K CB -0.460 31.916 32.500 -0.206 0.000 0.714 162 K HN 0.296 nan 8.250 nan 0.000 0.438 163 D N 1.040 121.484 120.400 0.075 0.000 2.117 163 D HA -0.145 4.566 4.640 0.119 0.000 0.198 163 D C 1.940 178.253 176.300 0.023 0.000 0.982 163 D CA 0.567 54.581 54.000 0.024 0.000 0.828 163 D CB -0.273 40.541 40.800 0.023 0.000 0.967 163 D HN 0.005 nan 8.370 nan 0.000 0.464 164 L N 1.269 122.490 121.223 -0.003 0.000 2.042 164 L HA -0.177 4.234 4.340 0.119 0.000 0.210 164 L C 2.244 179.243 176.870 0.216 0.000 1.076 164 L CA 2.019 56.883 54.840 0.040 0.000 0.749 164 L CB -0.909 41.038 42.059 -0.187 0.000 0.893 164 L HN 0.049 nan 8.230 nan 0.000 0.432 165 S N -1.250 114.623 115.700 0.287 0.000 2.402 165 S HA -0.176 4.366 4.470 0.119 0.000 0.229 165 S C 2.167 176.981 174.600 0.357 0.000 1.021 165 S CA 0.729 59.071 58.200 0.237 0.000 0.974 165 S CB -0.612 62.609 63.200 0.035 0.000 0.800 165 S HN 0.508 nan 8.310 nan 0.000 0.484 166 R N 0.920 121.543 120.500 0.205 0.000 2.120 166 R HA 0.046 4.457 4.340 0.119 0.000 0.234 166 R C 2.391 178.601 176.300 -0.150 0.000 1.123 166 R CA 1.474 57.484 56.100 -0.150 0.000 0.975 166 R CB -0.390 29.697 30.300 -0.356 0.000 0.866 166 R HN 0.453 nan 8.270 nan 0.000 0.446 167 S N -0.954 114.632 115.700 -0.189 0.000 2.414 167 S HA -0.069 4.473 4.470 0.119 0.000 0.227 167 S C 1.038 175.397 174.600 -0.403 0.000 1.022 167 S CA 0.966 58.957 58.200 -0.348 0.000 0.958 167 S CB 0.003 62.881 63.200 -0.537 0.000 0.797 167 S HN 0.501 nan 8.310 nan 0.000 0.493 168 H N -1.526 117.453 119.070 -0.151 0.000 2.652 168 H HA 0.373 5.000 4.556 0.118 0.000 0.274 168 H C -0.592 174.364 175.328 -0.620 0.000 1.021 168 H CA -0.099 55.733 56.048 -0.361 0.000 1.187 168 H CB 0.402 29.912 29.762 -0.420 0.000 1.505 168 H HN 0.190 nan 8.280 nan 0.000 0.530 169 F N 0.506 120.387 119.950 -0.115 0.000 2.561 169 F HA 0.298 4.903 4.527 0.130 0.000 0.321 169 F C 0.557 176.307 175.800 -0.082 0.000 1.065 169 F CA -1.337 56.582 58.000 -0.135 0.000 0.934 169 F CB 1.451 40.337 39.000 -0.189 0.000 1.215 169 F HN -0.086 nan 8.300 nan 0.000 0.471 170 S N 0.025 115.805 115.700 0.133 0.000 2.596 170 S HA 0.084 4.626 4.470 0.119 0.000 0.260 170 S C 1.305 175.962 174.600 0.094 0.000 1.336 170 S CA -0.013 58.225 58.200 0.063 0.000 0.993 170 S CB 0.995 64.219 63.200 0.039 0.000 0.923 170 S HN 0.817 nan 8.310 nan 0.000 0.567 171 S N 0.488 116.211 115.700 0.038 0.000 2.382 171 S HA -0.234 4.308 4.470 0.119 0.000 0.228 171 S C 1.869 176.539 174.600 0.115 0.000 1.027 171 S CA 1.353 59.585 58.200 0.053 0.000 0.991 171 S CB -0.849 62.349 63.200 -0.002 0.000 0.823 171 S HN 0.777 nan 8.310 nan 0.000 0.469 172 Q N 1.431 121.272 119.800 0.069 0.000 2.046 172 Q HA -0.037 4.375 4.340 0.119 0.000 0.200 172 Q C 2.315 178.339 176.000 0.040 0.000 0.975 172 Q CA 1.913 57.749 55.803 0.054 0.000 0.836 172 Q CB -0.590 28.165 28.738 0.027 0.000 0.896 172 Q HN 0.793 nan 8.270 nan 0.000 0.428 173 Q N -1.184 118.639 119.800 0.039 0.000 2.119 173 Q HA -0.128 4.284 4.340 0.119 0.000 0.201 173 Q C 1.838 177.712 176.000 -0.211 0.000 0.972 173 Q CA 1.314 57.087 55.803 -0.050 0.000 0.847 173 Q CB -0.244 28.548 28.738 0.089 0.000 0.903 173 Q HN 0.421 nan 8.270 nan 0.000 0.433 174 F N 1.815 121.650 119.950 -0.192 0.000 2.102 174 F HA -0.252 4.350 4.527 0.124 0.000 0.298 174 F C 2.497 178.279 175.800 -0.029 0.000 1.105 174 F CA 2.205 60.100 58.000 -0.176 0.000 1.239 174 F CB -0.372 38.617 39.000 -0.018 0.000 0.991 174 F HN -0.053 nan 8.300 nan 0.000 0.474 175 K N 0.199 120.707 120.400 0.179 0.000 2.063 175 K HA -0.189 4.203 4.320 0.119 0.000 0.208 175 K C 1.850 178.448 176.600 -0.002 0.000 1.048 175 K CA 1.833 58.188 56.287 0.112 0.000 0.928 175 K CB -1.173 31.410 32.500 0.138 0.000 0.713 175 K HN 0.476 nan 8.250 nan 0.000 0.442 176 Q N -0.363 119.404 119.800 -0.055 0.000 2.050 176 Q HA -0.089 4.322 4.340 0.119 0.000 0.202 176 Q C 2.292 178.206 176.000 -0.143 0.000 0.980 176 Q CA 1.458 57.223 55.803 -0.063 0.000 0.840 176 Q CB -0.590 28.102 28.738 -0.075 0.000 0.898 176 Q HN 0.492 nan 8.270 nan 0.000 0.424 177 L N -0.439 120.550 121.223 -0.390 0.000 2.013 177 L HA -0.178 4.233 4.340 0.119 0.000 0.212 177 L C 1.835 178.415 176.870 -0.484 0.000 1.073 177 L CA 1.893 56.350 54.840 -0.639 0.000 0.753 177 L CB -0.554 40.748 42.059 -1.261 0.000 0.890 177 L HN 0.232 nan 8.230 nan 0.000 0.432 178 W N -0.822 120.308 121.300 -0.282 0.000 2.737 178 W HA 0.083 4.801 4.660 0.096 0.000 0.262 178 W C 2.605 179.146 176.519 0.037 0.000 1.282 178 W CA 0.175 57.446 57.345 -0.124 0.000 1.386 178 W CB -0.086 29.157 29.460 -0.360 0.000 1.099 178 W HN -0.027 nan 8.180 nan 0.000 0.621 179 R N 0.150 120.760 120.500 0.184 0.000 2.083 179 R HA -0.133 4.279 4.340 0.119 0.000 0.237 179 R C 2.507 178.931 176.300 0.206 0.000 1.137 179 R CA 1.676 57.900 56.100 0.206 0.000 0.951 179 R CB -1.146 29.261 30.300 0.179 0.000 0.851 179 R HN 0.276 nan 8.270 nan 0.000 0.434 180 G N -0.200 108.659 108.800 0.098 0.000 2.418 180 G HA2 -0.324 3.708 3.960 0.119 0.000 0.217 180 G HA3 -0.324 3.708 3.960 0.119 0.000 0.217 180 G C 1.250 176.071 174.900 -0.131 0.000 1.158 180 G CA 0.667 45.603 45.100 -0.273 0.000 0.771 180 G HN 0.363 nan 8.290 nan 0.000 0.545 181 Y N 1.834 122.113 120.300 -0.035 0.000 2.181 181 Y HA -0.105 4.509 4.550 0.106 0.000 0.288 181 Y C 2.378 178.352 175.900 0.124 0.000 1.146 181 Y CA 1.957 60.075 58.100 0.031 0.000 1.164 181 Y CB -0.054 38.419 38.460 0.021 0.000 0.982 181 Y HN 0.176 nan 8.280 nan 0.000 0.515 182 D N -0.971 119.690 120.400 0.434 0.000 2.117 182 D HA -0.220 4.492 4.640 0.119 0.000 0.198 182 D C 1.930 178.303 176.300 0.121 0.000 0.982 182 D CA 1.559 55.745 54.000 0.309 0.000 0.828 182 D CB -0.842 40.135 40.800 0.295 0.000 0.967 182 D HN 0.491 nan 8.370 nan 0.000 0.464 183 Y N 1.242 121.539 120.300 -0.006 0.000 2.097 183 Y HA -0.307 4.278 4.550 0.058 0.000 0.282 183 Y C 2.573 178.371 175.900 -0.171 0.000 1.152 183 Y CA 1.637 59.706 58.100 -0.052 0.000 1.136 183 Y CB -0.721 37.747 38.460 0.014 0.000 0.975 183 Y HN 0.097 nan 8.280 nan 0.000 0.498 184 C N 0.509 119.756 119.300 -0.089 0.000 2.393 184 C HA -0.256 4.276 4.460 0.119 0.000 0.276 184 C C 2.781 177.475 174.990 -0.493 0.000 1.215 184 C CA 2.104 60.929 59.018 -0.322 0.000 1.743 184 C CB -1.350 26.130 27.740 -0.433 0.000 2.044 184 C HN 0.768 nan 8.230 nan 0.000 0.464 185 Q N 0.781 120.306 119.800 -0.459 0.000 2.096 185 Q HA -0.128 4.284 4.340 0.119 0.000 0.204 185 Q C 2.550 178.394 176.000 -0.259 0.000 0.982 185 Q CA 3.451 59.039 55.803 -0.358 0.000 0.850 185 Q CB -0.590 28.075 28.738 -0.121 0.000 0.901 185 Q HN 0.711 nan 8.270 nan 0.000 0.422 186 R N 0.197 120.561 120.500 -0.227 0.000 2.096 186 R HA -0.190 4.221 4.340 0.119 0.000 0.240 186 R C 2.091 178.214 176.300 -0.295 0.000 1.139 186 R CA 1.973 57.936 56.100 -0.228 0.000 0.952 186 R CB -1.578 28.581 30.300 -0.235 0.000 0.854 186 R HN 0.494 nan 8.270 nan 0.000 0.436 187 Q N 0.467 120.026 119.800 -0.402 0.000 2.079 187 Q HA 0.058 4.470 4.340 0.119 0.000 0.200 187 Q C 2.404 178.217 176.000 -0.310 0.000 0.974 187 Q CA 1.333 56.921 55.803 -0.357 0.000 0.840 187 Q CB -0.347 28.165 28.738 -0.376 0.000 0.898 187 Q HN 0.623 nan 8.270 nan 0.000 0.430 188 L N 1.225 122.235 121.223 -0.355 0.000 2.131 188 L HA -0.186 4.226 4.340 0.119 0.000 0.210 188 L C 1.819 178.489 176.870 -0.334 0.000 1.092 188 L CA 0.711 55.321 54.840 -0.383 0.000 0.759 188 L CB -0.474 41.322 42.059 -0.438 0.000 0.903 188 L HN 0.210 nan 8.230 nan 0.000 0.435 189 N N 0.109 118.661 118.700 -0.246 0.000 2.258 189 N HA -0.209 4.603 4.740 0.119 0.000 0.187 189 N C 1.293 176.689 175.510 -0.191 0.000 1.012 189 N CA 1.314 54.255 53.050 -0.183 0.000 0.870 189 N CB -0.357 38.051 38.487 -0.132 0.000 0.977 189 N HN 0.354 nan 8.380 nan 0.000 0.434 190 D N -0.523 119.748 120.400 -0.216 0.000 2.224 190 D HA -0.052 4.660 4.640 0.119 0.000 0.205 190 D C 1.795 177.964 176.300 -0.218 0.000 0.965 190 D CA 0.719 54.608 54.000 -0.186 0.000 0.852 190 D CB 0.314 41.014 40.800 -0.167 0.000 0.947 190 D HN 0.336 nan 8.370 nan 0.000 0.494 191 V N -3.237 116.468 119.914 -0.348 0.000 3.426 191 V HA 0.186 4.378 4.120 0.119 0.000 0.279 191 V C 1.806 177.496 176.094 -0.674 0.000 1.544 191 V CA -0.156 61.877 62.300 -0.446 0.000 1.017 191 V CB 0.198 31.716 31.823 -0.509 0.000 0.821 191 V HN -0.149 nan 8.190 nan 0.000 0.432 192 Q N 1.506 120.918 119.800 -0.646 0.000 2.135 192 Q HA -0.144 4.268 4.340 0.119 0.000 0.204 192 Q C 2.206 178.102 176.000 -0.173 0.000 0.981 192 Q CA 2.571 58.040 55.803 -0.557 0.000 0.856 192 Q CB -0.045 28.533 28.738 -0.266 0.000 0.902 192 Q HN 0.758 nan 8.270 nan 0.000 0.425 193 S N 0.107 115.729 115.700 -0.129 0.000 2.414 193 S HA 0.063 4.604 4.470 0.119 0.000 0.227 193 S C 0.471 175.076 174.600 0.008 0.000 1.022 193 S CA -0.053 58.129 58.200 -0.031 0.000 0.958 193 S CB -0.101 63.075 63.200 -0.039 0.000 0.797 193 S HN 0.313 nan 8.310 nan 0.000 0.493 194 L N 2.633 123.851 121.223 -0.009 0.000 2.653 194 L HA -0.025 4.386 4.340 0.119 0.000 0.288 194 L C -1.601 175.324 176.870 0.091 0.000 1.243 194 L CA -0.837 54.025 54.840 0.037 0.000 0.906 194 L CB -0.322 41.761 42.059 0.040 0.000 1.154 194 L HN 0.087 nan 8.230 nan 0.000 0.498 195 P HA -0.088 nan 4.420 nan 0.000 0.223 195 P C 0.616 177.961 177.300 0.074 0.000 1.151 195 P CA 0.814 63.952 63.100 0.063 0.000 0.787 195 P CB 0.211 31.934 31.700 0.038 0.000 0.788 196 D N -1.628 118.821 120.400 0.083 0.000 2.347 196 D HA -0.004 4.707 4.640 0.119 0.000 0.213 196 D C 0.263 176.621 176.300 0.097 0.000 0.985 196 D CA 0.101 54.144 54.000 0.072 0.000 0.879 196 D CB -0.531 40.305 40.800 0.060 0.000 0.919 196 D HN 0.168 nan 8.370 nan 0.000 0.526 197 F N 2.195 122.143 119.950 -0.003 0.000 2.541 197 F HA 0.097 4.697 4.527 0.122 0.000 0.378 197 F C 0.281 176.082 175.800 0.001 0.000 1.068 197 F CA -0.227 57.769 58.000 -0.006 0.000 1.199 197 F CB 0.368 39.360 39.000 -0.013 0.000 1.091 197 F HN -0.458 nan 8.300 nan 0.000 0.555 198 K N 7.814 127.795 120.400 -0.697 0.000 2.274 198 K HA 0.208 4.599 4.320 0.119 0.000 0.262 198 K C 0.512 176.499 176.600 -1.022 0.000 0.961 198 K CA -0.513 55.397 56.287 -0.627 0.000 0.833 198 K CB 1.921 34.242 32.500 -0.297 0.000 1.102 198 K HN 0.772 nan 8.250 nan 0.000 0.436 199 I N 2.579 122.730 120.570 -0.698 0.000 2.546 199 I HA -0.177 4.065 4.170 0.119 0.000 0.255 199 I C 0.554 176.542 176.117 -0.214 0.000 1.163 199 I CA 1.218 62.270 61.300 -0.412 0.000 1.457 199 I CB 0.272 38.283 38.000 0.020 0.000 1.092 199 I HN 0.619 nan 8.210 nan 0.000 0.434 200 R N -0.402 119.994 120.500 -0.174 0.000 2.710 200 R HA 0.456 4.868 4.340 0.119 0.000 0.270 200 R C -0.848 175.395 176.300 -0.096 0.000 1.021 200 R CA -0.961 55.068 56.100 -0.119 0.000 0.889 200 R CB 0.680 30.950 30.300 -0.050 0.000 1.243 200 R HN 0.004 nan 8.270 nan 0.000 0.464 201 L N -0.006 121.158 121.223 -0.098 0.000 2.489 201 L HA 0.516 4.927 4.340 0.119 0.000 0.285 201 L C -0.012 176.841 176.870 -0.028 0.000 1.259 201 L CA 0.154 54.955 54.840 -0.066 0.000 0.828 201 L CB 0.010 42.034 42.059 -0.058 0.000 1.094 201 L HN 0.772 nan 8.230 nan 0.000 0.524 202 A N 2.563 125.366 122.820 -0.028 0.000 2.292 202 A HA 0.691 5.083 4.320 0.119 0.000 0.319 202 A C -0.500 177.038 177.584 -0.076 0.000 1.206 202 A CA -0.645 51.387 52.037 -0.007 0.000 0.835 202 A CB 0.456 19.458 19.000 0.002 0.000 1.164 202 A HN 0.633 nan 8.150 nan 0.000 0.505 203 L N 2.665 123.827 121.223 -0.101 0.000 2.292 203 L HA 0.577 4.988 4.340 0.119 0.000 0.284 203 L C 0.901 177.591 176.870 -0.301 0.000 1.065 203 L CA 0.432 55.070 54.840 -0.336 0.000 0.806 203 L CB 0.603 42.253 42.059 -0.683 0.000 1.175 203 L HN 0.874 nan 8.230 nan 0.000 0.431 204 G N 1.961 110.496 108.800 -0.442 0.000 2.667 204 G HA2 0.425 4.457 3.960 0.119 0.000 0.310 204 G HA3 0.425 4.457 3.960 0.119 0.000 0.310 204 G C 0.495 175.017 174.900 -0.631 0.000 1.259 204 G CA -0.259 44.615 45.100 -0.377 0.000 1.019 204 G HN 0.586 nan 8.290 nan 0.000 0.496 205 E N -0.024 119.972 120.200 -0.340 0.000 2.333 205 E HA -0.099 4.323 4.350 0.119 0.000 0.198 205 E C 1.929 178.330 176.600 -0.331 0.000 1.007 205 E CA 0.825 57.086 56.400 -0.232 0.000 0.845 205 E CB 0.114 29.807 29.700 -0.012 0.000 0.766 205 E HN 0.638 nan 8.360 nan 0.000 0.507 206 E N 0.847 120.839 120.200 -0.346 0.000 2.338 206 E HA -0.116 4.306 4.350 0.119 0.000 0.197 206 E C 1.192 177.603 176.600 -0.315 0.000 1.007 206 E CA 0.821 57.068 56.400 -0.256 0.000 0.849 206 E CB -0.014 29.567 29.700 -0.198 0.000 0.774 206 E HN 0.210 nan 8.360 nan 0.000 0.506 207 D N -0.295 119.755 120.400 -0.583 0.000 2.327 207 D HA -0.010 4.702 4.640 0.119 0.000 0.205 207 D C -0.054 176.046 176.300 -0.333 0.000 0.989 207 D CA 0.369 54.060 54.000 -0.514 0.000 0.873 207 D CB 0.103 40.498 40.800 -0.675 0.000 0.955 207 D HN 0.202 nan 8.370 nan 0.000 0.515 208 F N 0.863 120.754 119.950 -0.099 0.000 2.871 208 F HA 0.299 4.898 4.527 0.119 0.000 0.317 208 F C 1.766 177.535 175.800 -0.052 0.000 1.193 208 F CA -0.485 57.481 58.000 -0.056 0.000 1.311 208 F CB -0.682 38.285 39.000 -0.055 0.000 1.380 208 F HN -0.152 nan 8.300 nan 0.000 0.557 209 K N -0.822 119.615 120.400 0.062 0.000 2.374 209 K HA 0.329 4.720 4.320 0.119 0.000 0.202 209 K C 0.576 177.175 176.600 -0.002 0.000 1.040 209 K CA 0.438 56.736 56.287 0.018 0.000 1.085 209 K CB -0.270 32.218 32.500 -0.019 0.000 0.873 209 K HN 0.248 nan 8.250 nan 0.000 0.539 210 T N -0.028 114.523 114.554 -0.005 0.000 2.829 210 T HA 0.624 5.045 4.350 0.119 0.000 0.280 210 T C 0.485 175.134 174.700 -0.086 0.000 0.999 210 T CA -0.265 61.811 62.100 -0.040 0.000 0.983 210 T CB 1.733 70.577 68.868 -0.039 0.000 0.968 210 T HN 0.372 nan 8.240 nan 0.000 0.446 211 G N 1.120 109.862 108.800 -0.096 0.000 2.828 211 G HA2 0.758 4.790 3.960 0.119 0.000 0.244 211 G HA3 0.758 4.790 3.960 0.119 0.000 0.244 211 G C -0.777 174.043 174.900 -0.133 0.000 1.365 211 G CA -0.962 44.053 45.100 -0.142 0.000 1.041 211 G HN 0.738 nan 8.290 nan 0.000 0.560 212 I N 0.995 121.490 120.570 -0.125 0.000 2.354 212 I HA 0.236 4.478 4.170 0.119 0.000 0.292 212 I C 0.758 176.847 176.117 -0.047 0.000 0.989 212 I CA -0.479 60.759 61.300 -0.103 0.000 1.188 212 I CB 1.751 39.676 38.000 -0.126 0.000 1.342 212 I HN 0.416 nan 8.210 nan 0.000 0.457 213 S N 4.597 120.278 115.700 -0.032 0.000 2.561 213 S HA -0.054 4.487 4.470 0.119 0.000 0.294 213 S C 1.334 175.946 174.600 0.020 0.000 1.294 213 S CA -0.096 58.100 58.200 -0.006 0.000 1.055 213 S CB 0.491 63.691 63.200 0.000 0.000 0.819 213 S HN 0.575 nan 8.310 nan 0.000 0.503 214 E N 3.760 123.980 120.200 0.033 0.000 2.333 214 E HA -0.106 4.316 4.350 0.119 0.000 0.198 214 E C 1.375 178.060 176.600 0.141 0.000 1.007 214 E CA 0.928 57.371 56.400 0.071 0.000 0.845 214 E CB -0.064 29.657 29.700 0.034 0.000 0.766 214 E HN 0.716 nan 8.360 nan 0.000 0.507 215 K N 0.411 120.872 120.400 0.102 0.000 2.555 215 K HA 0.087 4.479 4.320 0.119 0.000 0.193 215 K C 0.716 177.404 176.600 0.147 0.000 1.032 215 K CA 0.423 56.790 56.287 0.133 0.000 1.004 215 K CB 0.279 32.812 32.500 0.056 0.000 0.804 215 K HN 0.088 nan 8.250 nan 0.000 0.496 216 I N 3.013 123.629 120.570 0.077 0.000 2.410 216 I HA 0.204 4.446 4.170 0.119 0.000 0.286 216 I C -2.496 173.508 176.117 -0.189 0.000 1.009 216 I CA -2.869 58.391 61.300 -0.066 0.000 1.111 216 I CB 1.846 39.816 38.000 -0.050 0.000 1.262 216 I HN -0.221 nan 8.210 nan 0.000 0.443 217 P HA 0.068 nan 4.420 nan 0.000 0.276 217 P C -0.620 176.596 177.300 -0.141 0.000 1.235 217 P CA -0.197 62.605 63.100 -0.496 0.000 0.772 217 P CB 1.384 32.712 31.700 -0.620 0.000 0.871 218 S N 3.761 119.442 115.700 -0.032 0.000 2.498 218 S HA 0.558 5.099 4.470 0.119 0.000 0.317 218 S C -0.518 174.115 174.600 0.056 0.000 1.090 218 S CA -0.759 57.512 58.200 0.120 0.000 1.089 218 S CB 0.008 63.325 63.200 0.194 0.000 0.997 218 S HN 0.142 nan 8.310 nan 0.000 0.470 219 I N 5.700 126.287 120.570 0.029 0.000 2.355 219 I HA 0.424 4.666 4.170 0.119 0.000 0.288 219 I C -0.480 175.579 176.117 -0.098 0.000 0.999 219 I CA -0.787 60.467 61.300 -0.075 0.000 1.163 219 I CB 0.978 38.959 38.000 -0.030 0.000 1.316 219 I HN 0.297 nan 8.210 nan 0.000 0.454 220 V N 6.895 126.682 119.914 -0.210 0.000 2.417 220 V HA 0.457 4.648 4.120 0.119 0.000 0.291 220 V C -0.553 175.287 176.094 -0.422 0.000 1.024 220 V CA -0.553 61.615 62.300 -0.220 0.000 0.861 220 V CB 1.721 33.437 31.823 -0.179 0.000 0.985 220 V HN 0.352 nan 8.190 nan 0.000 0.436 221 F N 2.928 122.724 119.950 -0.256 0.000 2.426 221 F HA 0.701 5.301 4.527 0.121 0.000 0.348 221 F C 0.445 176.076 175.800 -0.283 0.000 1.124 221 F CA -0.098 57.779 58.000 -0.206 0.000 1.008 221 F CB 1.993 40.914 39.000 -0.132 0.000 1.139 221 F HN 0.480 nan 8.300 nan 0.000 0.452 222 S N 2.317 117.938 115.700 -0.131 0.000 2.546 222 S HA 0.422 4.964 4.470 0.119 0.000 0.274 222 S C -0.993 173.560 174.600 -0.079 0.000 1.121 222 S CA -0.830 57.270 58.200 -0.166 0.000 0.887 222 S CB 1.028 64.031 63.200 -0.328 0.000 1.094 222 S HN 0.626 nan 8.310 nan 0.000 0.474 223 E N 1.698 121.840 120.200 -0.097 0.000 2.452 223 E HA 0.055 4.476 4.350 0.119 0.000 0.261 223 E C 1.288 177.791 176.600 -0.161 0.000 0.987 223 E CA 0.356 56.697 56.400 -0.100 0.000 0.926 223 E CB 0.591 30.214 29.700 -0.129 0.000 0.934 223 E HN 0.729 nan 8.360 nan 0.000 0.452 224 S N 3.542 119.236 115.700 -0.010 0.000 2.407 224 S HA -0.294 4.247 4.470 0.119 0.000 0.235 224 S C 1.672 176.302 174.600 0.049 0.000 1.036 224 S CA 1.564 59.782 58.200 0.029 0.000 1.013 224 S CB -0.621 62.626 63.200 0.078 0.000 0.820 224 S HN 0.701 nan 8.310 nan 0.000 0.476 225 F N 1.387 121.390 119.950 0.088 0.000 2.722 225 F HA 0.280 4.879 4.527 0.119 0.000 0.298 225 F C 1.806 177.660 175.800 0.089 0.000 1.175 225 F CA -0.032 58.014 58.000 0.077 0.000 1.462 225 F CB -0.185 38.856 39.000 0.068 0.000 1.111 225 F HN 0.005 nan 8.300 nan 0.000 0.592 226 R N 0.876 121.202 120.500 -0.290 0.000 2.509 226 R HA 0.064 4.476 4.340 0.119 0.000 0.300 226 R C 1.560 177.901 176.300 0.067 0.000 0.985 226 R CA 0.268 56.291 56.100 -0.129 0.000 1.092 226 R CB -0.105 30.088 30.300 -0.177 0.000 1.237 226 R HN 0.513 nan 8.270 nan 0.000 0.546 227 E N 2.276 122.512 120.200 0.062 0.000 2.058 227 E HA -0.265 4.157 4.350 0.119 0.000 0.194 227 E C 2.212 178.865 176.600 0.087 0.000 0.997 227 E CA 2.154 58.605 56.400 0.086 0.000 0.801 227 E CB 0.180 29.915 29.700 0.058 0.000 0.746 227 E HN 0.247 nan 8.360 nan 0.000 0.450 228 K N 1.485 121.922 120.400 0.062 0.000 2.032 228 K HA -0.230 4.161 4.320 0.119 0.000 0.209 228 K C 1.842 178.450 176.600 0.014 0.000 1.048 228 K CA 1.783 58.095 56.287 0.041 0.000 0.927 228 K CB -1.106 31.416 32.500 0.038 0.000 0.712 228 K HN 0.488 nan 8.250 nan 0.000 0.441 229 E N -1.198 118.988 120.200 -0.023 0.000 2.070 229 E HA -0.230 4.191 4.350 0.119 0.000 0.197 229 E C 1.992 178.477 176.600 -0.192 0.000 1.004 229 E CA 1.838 58.154 56.400 -0.141 0.000 0.805 229 E CB -0.245 29.306 29.700 -0.247 0.000 0.744 229 E HN 0.740 nan 8.360 nan 0.000 0.451 230 Y N 0.423 120.737 120.300 0.024 0.000 2.286 230 Y HA -0.035 4.586 4.550 0.119 0.000 0.293 230 Y C 2.262 178.185 175.900 0.040 0.000 1.124 230 Y CA 0.733 58.861 58.100 0.047 0.000 1.178 230 Y CB -0.128 38.349 38.460 0.029 0.000 1.010 230 Y HN 0.060 nan 8.280 nan 0.000 0.536 231 L N -0.113 121.199 121.223 0.147 0.000 2.127 231 L HA -0.215 4.196 4.340 0.119 0.000 0.211 231 L C 1.577 178.482 176.870 0.058 0.000 1.089 231 L CA 1.359 56.252 54.840 0.089 0.000 0.757 231 L CB -0.215 41.879 42.059 0.059 0.000 0.899 231 L HN 0.236 nan 8.230 nan 0.000 0.434 232 E N -0.435 119.785 120.200 0.035 0.000 2.463 232 E HA 0.060 4.482 4.350 0.119 0.000 0.193 232 E C 0.918 177.515 176.600 -0.005 0.000 1.041 232 E CA 0.094 56.499 56.400 0.008 0.000 0.879 232 E CB 0.207 29.902 29.700 -0.008 0.000 0.997 232 E HN 0.412 nan 8.360 nan 0.000 0.478 233 S N 1.388 117.101 115.700 0.022 0.000 2.661 233 S HA 0.081 4.623 4.470 0.119 0.000 0.265 233 S C 1.107 175.685 174.600 -0.037 0.000 1.225 233 S CA -0.511 57.690 58.200 0.002 0.000 0.986 233 S CB 1.154 64.424 63.200 0.117 0.000 1.008 233 S HN 0.089 nan 8.310 nan 0.000 0.565 234 E N -0.146 119.948 120.200 -0.176 0.000 2.489 234 E HA -0.028 4.394 4.350 0.119 0.000 0.193 234 E C 0.281 176.684 176.600 -0.328 0.000 1.057 234 E CA 0.428 56.667 56.400 -0.269 0.000 0.866 234 E CB -0.496 28.992 29.700 -0.353 0.000 0.916 234 E HN 0.808 nan 8.360 nan 0.000 0.500 235 Y N 0.367 120.666 120.300 -0.002 0.000 2.482 235 Y HA 0.227 4.849 4.550 0.120 0.000 0.270 235 Y C 0.680 176.594 175.900 0.022 0.000 1.152 235 Y CA -0.158 57.930 58.100 -0.021 0.000 1.292 235 Y CB 0.551 39.078 38.460 0.113 0.000 1.070 235 Y HN -0.021 nan 8.280 nan 0.000 0.528 236 L N 1.492 122.799 121.223 0.141 0.000 2.325 236 L HA 0.323 4.735 4.340 0.119 0.000 0.278 236 L C -0.158 176.740 176.870 0.046 0.000 1.023 236 L CA -0.557 54.342 54.840 0.098 0.000 0.811 236 L CB 1.072 43.190 42.059 0.098 0.000 1.249 236 L HN 0.283 nan 8.230 nan 0.000 0.431 237 N N 1.620 120.349 118.700 0.049 0.000 3.455 237 N HA 0.399 5.211 4.740 0.119 0.000 0.358 237 N C -0.204 175.338 175.510 0.052 0.000 1.580 237 N CA -0.557 52.517 53.050 0.040 0.000 0.692 237 N CB 0.994 39.505 38.487 0.040 0.000 1.978 237 N HN 0.270 nan 8.380 nan 0.000 0.651 238 K N -1.621 118.814 120.400 0.057 0.000 2.402 238 K HA 0.160 4.551 4.320 0.119 0.000 0.204 238 K C -0.106 176.534 176.600 0.066 0.000 1.056 238 K CA -0.418 55.898 56.287 0.048 0.000 1.069 238 K CB -0.007 32.504 32.500 0.019 0.000 0.888 238 K HN 0.455 nan 8.250 nan 0.000 0.546 239 H N 1.487 120.556 119.070 -0.001 0.000 3.073 239 H HA -0.087 4.541 4.556 0.120 0.000 0.340 239 H C 0.969 176.296 175.328 -0.002 0.000 1.054 239 H CA 1.375 57.422 56.048 -0.002 0.000 1.372 239 H CB 1.105 30.866 29.762 -0.001 0.000 1.314 239 H HN 0.245 nan 8.280 nan 0.000 0.603 240 T N 0.266 114.890 114.554 0.116 0.000 2.942 240 T HA -0.124 4.297 4.350 0.119 0.000 0.265 240 T C 1.885 176.702 174.700 0.195 0.000 1.062 240 T CA 0.923 63.090 62.100 0.113 0.000 1.139 240 T CB -0.097 68.775 68.868 0.006 0.000 0.883 240 T HN 0.421 nan 8.240 nan 0.000 0.468 241 Q N 1.086 121.115 119.800 0.381 0.000 2.436 241 Q HA 0.124 4.536 4.340 0.119 0.000 0.209 241 Q C 1.146 177.169 176.000 0.039 0.000 0.965 241 Q CA 0.497 56.385 55.803 0.141 0.000 0.910 241 Q CB -0.809 27.967 28.738 0.064 0.000 0.980 241 Q HN 0.736 nan 8.270 nan 0.000 0.491 242 T N 2.007 116.603 114.554 0.069 0.000 2.888 242 T HA 0.475 4.896 4.350 0.119 0.000 0.301 242 T C 0.124 174.825 174.700 0.002 0.000 1.001 242 T CA 0.651 62.762 62.100 0.018 0.000 1.147 242 T CB 0.499 69.403 68.868 0.060 0.000 0.931 242 T HN 0.477 nan 8.240 nan 0.000 0.541 243 K N 1.982 122.357 120.400 -0.040 0.000 2.551 243 K HA 0.698 5.090 4.320 0.119 0.000 0.269 243 K C -1.693 174.823 176.600 -0.140 0.000 0.949 243 K CA -0.894 55.345 56.287 -0.079 0.000 0.849 243 K CB 1.447 33.887 32.500 -0.099 0.000 1.411 243 K HN 0.530 nan 8.250 nan 0.000 0.432 244 L N 2.374 123.515 121.223 -0.137 0.000 2.305 244 L HA 0.694 5.105 4.340 0.119 0.000 0.284 244 L C -0.983 175.741 176.870 -0.244 0.000 1.013 244 L CA -0.994 53.734 54.840 -0.186 0.000 0.819 244 L CB 1.223 43.233 42.059 -0.082 0.000 1.227 244 L HN 0.638 nan 8.230 nan 0.000 0.417 245 I N 6.707 127.029 120.570 -0.414 0.000 2.328 245 I HA 0.258 4.500 4.170 0.119 0.000 0.287 245 I C -0.682 175.315 176.117 -0.200 0.000 1.012 245 I CA -0.693 60.380 61.300 -0.377 0.000 1.195 245 I CB 1.178 38.726 38.000 -0.753 0.000 1.350 245 I HN 0.403 nan 8.210 nan 0.000 0.464 246 L N 7.579 128.749 121.223 -0.088 0.000 2.260 246 L HA 0.493 4.905 4.340 0.119 0.000 0.289 246 L C 0.308 177.191 176.870 0.022 0.000 1.057 246 L CA -0.022 54.801 54.840 -0.028 0.000 0.811 246 L CB 0.609 42.661 42.059 -0.011 0.000 1.184 246 L HN 0.863 nan 8.230 nan 0.000 0.429 247 C N 0.549 119.882 119.300 0.054 0.000 3.314 247 C HA 0.969 5.501 4.460 0.119 0.000 0.344 247 C C 0.254 175.295 174.990 0.085 0.000 1.461 247 C CA -0.508 58.559 59.018 0.082 0.000 1.249 247 C CB 1.258 29.070 27.740 0.121 0.000 1.632 247 C HN 1.351 nan 8.230 nan 0.000 0.452 248 G N -0.865 107.987 108.800 0.086 0.000 2.733 248 G HA2 0.443 4.475 3.960 0.119 0.000 0.686 248 G HA3 0.443 4.475 3.960 0.119 0.000 0.686 248 G C -0.201 174.772 174.900 0.122 0.000 1.373 248 G CA 0.609 45.762 45.100 0.088 0.000 0.838 248 G HN 2.455 nan 8.290 nan 0.000 0.588 249 Q N -1.256 118.628 119.800 0.140 0.000 2.149 249 Q HA 0.670 5.082 4.340 0.119 0.000 0.221 249 Q C 0.963 177.095 176.000 0.221 0.000 0.807 249 Q CA 1.980 57.889 55.803 0.176 0.000 1.000 249 Q CB -0.168 28.664 28.738 0.158 0.000 1.157 249 Q HN 2.761 nan 8.270 nan 0.000 0.487 250 H N -2.631 116.572 119.070 0.221 0.000 3.008 250 H HA 0.634 5.261 4.556 0.119 0.000 0.354 250 H C 0.348 175.851 175.328 0.291 0.000 1.252 250 H CA 0.087 56.309 56.048 0.290 0.000 1.117 250 H CB 0.835 30.775 29.762 0.297 0.000 1.857 250 H HN 0.389 nan 8.280 nan 0.000 0.547 251 H N 0.188 119.417 119.070 0.266 0.000 2.428 251 H HA 0.007 4.634 4.556 0.119 0.000 0.296 251 H C -0.021 175.392 175.328 0.143 0.000 1.062 251 H CA 1.745 57.923 56.048 0.216 0.000 1.350 251 H CB -0.140 29.772 29.762 0.249 0.000 1.403 251 H HN 0.628 nan 8.280 nan 0.000 0.533 252 Y N 1.356 121.580 120.300 -0.126 0.000 2.830 252 Y HA 0.100 4.722 4.550 0.120 0.000 0.371 252 Y C 1.173 176.819 175.900 -0.423 0.000 1.246 252 Y CA -0.198 57.574 58.100 -0.546 0.000 1.890 252 Y CB -0.408 37.387 38.460 -1.108 0.000 1.995 252 Y HN 0.218 nan 8.280 nan 0.000 0.430 253 L N 0.154 121.305 121.223 -0.120 0.000 2.191 253 L HA -0.250 4.161 4.340 0.119 0.000 0.212 253 L C 2.489 179.279 176.870 -0.134 0.000 1.103 253 L CA 0.986 55.766 54.840 -0.100 0.000 0.769 253 L CB -0.459 41.574 42.059 -0.043 0.000 0.908 253 L HN 0.648 nan 8.230 nan 0.000 0.438 254 H N -2.624 116.279 119.070 -0.278 0.000 2.561 254 H HA -0.147 4.480 4.556 0.118 0.000 0.278 254 H C 1.438 176.774 175.328 0.013 0.000 1.014 254 H CA 0.566 56.523 56.048 -0.150 0.000 1.211 254 H CB -0.393 29.252 29.762 -0.195 0.000 1.365 254 H HN 0.362 nan 8.280 nan 0.000 0.594 255 W N 1.663 122.514 121.300 -0.747 0.000 2.644 255 W HA 0.113 4.844 4.660 0.119 0.000 0.279 255 W C 2.689 178.763 176.519 -0.742 0.000 1.164 255 W CA 1.424 58.311 57.345 -0.763 0.000 1.457 255 W CB -0.541 28.512 29.460 -0.678 0.000 1.087 255 W HN 0.351 nan 8.180 nan 0.000 0.573 256 S N -0.998 114.413 115.700 -0.482 0.000 2.475 256 S HA 0.033 4.575 4.470 0.119 0.000 0.224 256 S C 0.933 175.382 174.600 -0.252 0.000 1.042 256 S CA 0.585 58.417 58.200 -0.613 0.000 0.935 256 S CB -0.150 62.700 63.200 -0.583 0.000 0.801 256 S HN -0.054 nan 8.310 nan 0.000 0.509 257 E N 2.454 122.535 120.200 -0.198 0.000 2.496 257 E HA 0.169 4.591 4.350 0.119 0.000 0.202 257 E C 1.263 177.762 176.600 -0.169 0.000 1.021 257 E CA 0.397 56.714 56.400 -0.140 0.000 1.015 257 E CB -0.031 29.599 29.700 -0.118 0.000 1.102 257 E HN 0.789 nan 8.360 nan 0.000 0.452 258 T N -1.128 113.331 114.554 -0.159 0.000 2.759 258 T HA -0.185 4.237 4.350 0.119 0.000 0.269 258 T C 1.580 176.220 174.700 -0.100 0.000 1.042 258 T CA 1.106 63.125 62.100 -0.135 0.000 1.140 258 T CB -0.002 68.793 68.868 -0.122 0.000 0.864 258 T HN -0.006 nan 8.240 nan 0.000 0.455 259 N N 1.509 120.166 118.700 -0.072 0.000 2.036 259 N HA -0.102 4.709 4.740 0.119 0.000 0.195 259 N C 2.191 177.692 175.510 -0.016 0.000 1.037 259 N CA 1.753 54.780 53.050 -0.037 0.000 0.855 259 N CB -0.943 37.531 38.487 -0.021 0.000 1.033 259 N HN 0.546 nan 8.380 nan 0.000 0.423 260 S N 0.166 115.863 115.700 -0.005 0.000 2.402 260 S HA 0.063 4.604 4.470 0.119 0.000 0.229 260 S C 1.987 176.640 174.600 0.088 0.000 1.021 260 S CA 0.398 58.643 58.200 0.075 0.000 0.974 260 S CB -0.173 63.113 63.200 0.143 0.000 0.800 260 S HN 0.231 nan 8.310 nan 0.000 0.484 261 I N 1.221 121.706 120.570 -0.141 0.000 2.163 261 I HA -0.120 4.122 4.170 0.119 0.000 0.240 261 I C 2.149 178.248 176.117 -0.031 0.000 1.081 261 I CA 0.698 61.829 61.300 -0.281 0.000 1.353 261 I CB -0.371 37.320 38.000 -0.515 0.000 1.054 261 I HN 0.288 nan 8.210 nan 0.000 0.407 262 L N 0.848 122.049 121.223 -0.038 0.000 2.081 262 L HA -0.248 4.164 4.340 0.119 0.000 0.212 262 L C 2.526 179.411 176.870 0.024 0.000 1.080 262 L CA 1.889 56.723 54.840 -0.010 0.000 0.754 262 L CB -1.420 40.619 42.059 -0.033 0.000 0.893 262 L HN 0.421 nan 8.230 nan 0.000 0.433 263 E N -0.300 119.923 120.200 0.039 0.000 2.051 263 E HA -0.226 4.196 4.350 0.119 0.000 0.192 263 E C 2.044 178.691 176.600 0.079 0.000 0.991 263 E CA 1.237 57.669 56.400 0.053 0.000 0.799 263 E CB 0.178 29.913 29.700 0.058 0.000 0.748 263 E HN 0.218 nan 8.360 nan 0.000 0.449 264 K N 0.305 120.786 120.400 0.136 0.000 2.148 264 K HA -0.054 4.337 4.320 0.119 0.000 0.204 264 K C 2.217 178.889 176.600 0.121 0.000 1.050 264 K CA 0.805 57.180 56.287 0.148 0.000 0.942 264 K CB -0.280 32.383 32.500 0.273 0.000 0.724 264 K HN 0.140 nan 8.250 nan 0.000 0.446 265 V N 2.064 122.054 119.914 0.127 0.000 2.295 265 V HA -0.221 3.971 4.120 0.119 0.000 0.246 265 V C 2.569 178.720 176.094 0.096 0.000 1.049 265 V CA 1.814 64.193 62.300 0.132 0.000 1.024 265 V CB -0.372 31.534 31.823 0.139 0.000 0.648 265 V HN 0.404 nan 8.190 nan 0.000 0.447 266 E N 0.228 120.465 120.200 0.061 0.000 2.085 266 E HA -0.284 4.137 4.350 0.119 0.000 0.194 266 E C 2.213 178.838 176.600 0.042 0.000 0.994 266 E CA 1.890 58.314 56.400 0.041 0.000 0.801 266 E CB -0.110 29.604 29.700 0.023 0.000 0.743 266 E HN 0.751 nan 8.360 nan 0.000 0.453 267 Q N 0.241 120.068 119.800 0.044 0.000 2.084 267 Q HA -0.111 4.300 4.340 0.119 0.000 0.202 267 Q C 2.589 178.610 176.000 0.035 0.000 0.978 267 Q CA 1.162 56.986 55.803 0.036 0.000 0.844 267 Q CB -0.099 28.660 28.738 0.035 0.000 0.898 267 Q HN 0.310 nan 8.270 nan 0.000 0.426 268 L N 0.473 121.719 121.223 0.039 0.000 1.970 268 L HA -0.234 4.177 4.340 0.119 0.000 0.212 268 L C 2.339 179.227 176.870 0.030 0.000 1.071 268 L CA 1.262 56.116 54.840 0.024 0.000 0.751 268 L CB -0.463 41.606 42.059 0.017 0.000 0.889 268 L HN 0.292 nan 8.230 nan 0.000 0.432 269 L N -1.069 120.185 121.223 0.052 0.000 2.187 269 L HA -0.216 4.195 4.340 0.119 0.000 0.213 269 L C 2.575 179.466 176.870 0.036 0.000 1.100 269 L CA 0.837 55.709 54.840 0.053 0.000 0.765 269 L CB -0.500 41.605 42.059 0.077 0.000 0.904 269 L HN 0.223 nan 8.230 nan 0.000 0.437 270 S N -0.293 115.427 115.700 0.032 0.000 2.423 270 S HA -0.041 4.500 4.470 0.119 0.000 0.231 270 S C 1.083 175.698 174.600 0.025 0.000 1.014 270 S CA 0.855 59.071 58.200 0.025 0.000 0.965 270 S CB -0.092 63.122 63.200 0.023 0.000 0.785 270 S HN 0.458 nan 8.310 nan 0.000 0.495 271 N N 0.814 119.530 118.700 0.028 0.000 2.541 271 N HA 0.177 4.989 4.740 0.119 0.000 0.297 271 N C 0.049 175.579 175.510 0.034 0.000 1.503 271 N CA 0.090 53.159 53.050 0.031 0.000 0.919 271 N CB 0.028 38.538 38.487 0.037 0.000 1.305 271 N HN 0.618 nan 8.380 nan 0.000 0.501 272 H N 0.000 119.086 119.070 0.026 0.000 2.539 272 H HA 0.000 4.628 4.556 0.119 0.000 0.296 272 H CA 0.000 56.061 56.048 0.022 0.000 1.023 272 H CB 0.000 29.770 29.762 0.013 0.000 1.292 272 H HN 0.000 nan 8.280 nan 0.000 0.496