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 2brr_1_L DATA FIRST_RESID 1 DATA SEQUENCE ENVLTQSPAI MSASPGEKVT MTcRASSVSS SYLHWYQQKS GASPKLWIYS DATA SEQUENCE TSNLASGVPA RFSGSGSGTS YSLTISSVEA EDAATYYcQQ YSGYPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.004 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2 N N 1.342 120.037 118.700 -0.008 0.000 2.521 2 N HA 0.230 4.970 4.740 0.000 0.000 0.236 2 N C -1.144 174.364 175.510 -0.003 0.000 1.067 2 N CA -0.211 52.830 53.050 -0.015 0.000 0.939 2 N CB 0.948 39.409 38.487 -0.043 0.000 1.201 2 N HN 0.382 nan 8.380 nan 0.000 0.511 3 V N 4.819 124.740 119.914 0.012 0.000 2.508 3 V HA 0.198 4.318 4.120 0.000 0.000 0.281 3 V C 0.602 176.711 176.094 0.025 0.000 1.041 3 V CA -0.374 61.942 62.300 0.026 0.000 1.016 3 V CB 0.671 32.514 31.823 0.032 0.000 0.984 3 V HN 0.408 nan 8.190 nan 0.000 0.478 4 L N 4.872 126.113 121.223 0.030 0.000 2.295 4 L HA 0.546 4.886 4.340 0.000 0.000 0.285 4 L C 0.185 177.089 176.870 0.055 0.000 1.035 4 L CA -0.160 54.697 54.840 0.027 0.000 0.806 4 L CB 1.654 43.708 42.059 -0.008 0.000 1.214 4 L HN 0.547 nan 8.230 nan 0.000 0.426 5 T N 2.451 117.040 114.554 0.058 0.000 2.786 5 T HA 0.369 4.719 4.350 0.000 0.000 0.283 5 T C -0.442 174.310 174.700 0.086 0.000 0.992 5 T CA -0.570 61.573 62.100 0.072 0.000 0.954 5 T CB 1.536 70.441 68.868 0.062 0.000 0.934 5 T HN 0.486 nan 8.240 nan 0.000 0.440 6 Q N 1.462 121.323 119.800 0.102 0.000 2.235 6 Q HA 0.706 5.046 4.340 0.000 0.000 0.256 6 Q C -0.630 175.442 176.000 0.119 0.000 0.951 6 Q CA -0.645 55.237 55.803 0.131 0.000 0.890 6 Q CB 1.929 30.758 28.738 0.152 0.000 1.279 6 Q HN 0.577 nan 8.270 nan 0.000 0.444 7 S N 1.923 117.704 115.700 0.135 0.000 2.540 7 S HA 0.625 5.095 4.470 0.000 0.000 0.275 7 S C -2.674 171.988 174.600 0.103 0.000 1.123 7 S CA -1.492 56.769 58.200 0.102 0.000 0.907 7 S CB 1.395 64.646 63.200 0.085 0.000 1.081 7 S HN 0.358 nan 8.310 nan 0.000 0.476 8 P HA 0.339 nan 4.420 nan 0.000 0.279 8 P C 0.325 177.662 177.300 0.063 0.000 1.252 8 P CA -0.393 62.743 63.100 0.060 0.000 0.811 8 P CB 0.999 32.725 31.700 0.043 0.000 1.035 9 A N 2.812 125.663 122.820 0.052 0.000 1.933 9 A HA -0.032 4.288 4.320 0.000 0.000 0.218 9 A C 1.194 178.801 177.584 0.038 0.000 1.175 9 A CA 1.306 53.370 52.037 0.046 0.000 0.628 9 A CB -0.776 18.247 19.000 0.038 0.000 0.814 9 A HN 0.571 nan 8.150 nan 0.000 0.444 10 I N -1.034 119.557 120.570 0.036 0.000 2.499 10 I HA 0.415 4.585 4.170 0.000 0.000 0.288 10 I C -0.614 175.527 176.117 0.040 0.000 1.048 10 I CA -0.142 61.180 61.300 0.036 0.000 1.062 10 I CB 1.944 39.958 38.000 0.023 0.000 1.238 10 I HN 0.254 nan 8.210 nan 0.000 0.426 11 M N 5.050 124.679 119.600 0.049 0.000 2.311 11 M HA 0.459 4.939 4.480 0.000 0.000 0.325 11 M C -0.922 175.409 176.300 0.052 0.000 1.061 11 M CA -0.116 55.209 55.300 0.042 0.000 0.957 11 M CB 1.878 34.498 32.600 0.034 0.000 1.646 11 M HN 0.534 nan 8.290 nan 0.000 0.434 12 S N 3.065 118.794 115.700 0.048 0.000 2.473 12 S HA 0.930 5.400 4.470 0.000 0.000 0.307 12 S C -1.357 173.270 174.600 0.045 0.000 1.094 12 S CA -0.533 57.707 58.200 0.066 0.000 1.070 12 S CB 1.286 64.535 63.200 0.081 0.000 1.019 12 S HN 0.809 nan 8.310 nan 0.000 0.480 13 A N 3.070 125.915 122.820 0.041 0.000 2.488 13 A HA 0.715 5.035 4.320 0.000 0.000 0.298 13 A C -0.339 177.245 177.584 -0.000 0.000 1.044 13 A CA -0.801 51.242 52.037 0.010 0.000 0.693 13 A CB 1.371 20.361 19.000 -0.017 0.000 1.272 13 A HN 0.852 nan 8.150 nan 0.000 0.402 14 S N 2.235 117.929 115.700 -0.011 0.000 2.580 14 S HA 0.579 5.049 4.470 0.000 0.000 0.274 14 S C -2.672 171.902 174.600 -0.043 0.000 1.329 14 S CA -1.152 57.029 58.200 -0.031 0.000 1.036 14 S CB 0.298 63.482 63.200 -0.026 0.000 0.919 14 S HN 0.502 nan 8.310 nan 0.000 0.515 15 P HA 0.288 nan 4.420 nan 0.000 0.268 15 P C 1.157 178.427 177.300 -0.050 0.000 1.205 15 P CA 0.898 63.967 63.100 -0.053 0.000 0.771 15 P CB 0.262 31.930 31.700 -0.054 0.000 0.858 16 G N 1.067 109.833 108.800 -0.056 0.000 2.268 16 G HA2 -0.253 3.707 3.960 0.000 0.000 0.240 16 G HA3 -0.253 3.707 3.960 0.000 0.000 0.240 16 G C 0.300 175.164 174.900 -0.061 0.000 1.010 16 G CA -0.229 44.839 45.100 -0.054 0.000 0.618 16 G HN 0.601 nan 8.290 nan 0.000 0.516 17 E N 1.107 121.271 120.200 -0.060 0.000 2.392 17 E HA 0.329 4.679 4.350 0.000 0.000 0.264 17 E C 0.222 176.772 176.600 -0.084 0.000 1.024 17 E CA -0.123 56.241 56.400 -0.060 0.000 0.903 17 E CB 0.376 30.048 29.700 -0.048 0.000 0.963 17 E HN 0.340 nan 8.360 nan 0.000 0.432 18 K N 3.603 123.956 120.400 -0.079 0.000 2.253 18 K HA 0.259 4.579 4.320 0.000 0.000 0.277 18 K C -0.801 175.743 176.600 -0.093 0.000 1.053 18 K CA -0.571 55.658 56.287 -0.098 0.000 0.892 18 K CB 0.715 33.165 32.500 -0.083 0.000 1.102 18 K HN 0.320 nan 8.250 nan 0.000 0.469 19 V N 0.202 120.044 119.914 -0.120 0.000 3.001 19 V HA 0.686 4.806 4.120 0.000 0.000 0.314 19 V C -0.835 175.184 176.094 -0.124 0.000 1.099 19 V CA -0.602 61.636 62.300 -0.104 0.000 0.989 19 V CB 2.029 33.794 31.823 -0.096 0.000 1.040 19 V HN 0.687 nan 8.190 nan 0.000 0.434 20 T N 5.405 119.903 114.554 -0.093 0.000 2.928 20 T HA 0.666 5.016 4.350 0.000 0.000 0.296 20 T C -0.438 174.229 174.700 -0.056 0.000 1.000 20 T CA -0.495 61.549 62.100 -0.093 0.000 0.989 20 T CB 1.315 70.145 68.868 -0.063 0.000 1.005 20 T HN 1.067 nan 8.240 nan 0.000 0.442 21 M N 1.358 120.917 119.600 -0.068 0.000 2.664 21 M HA 0.837 5.317 4.480 0.000 0.000 0.314 21 M C -0.313 176.071 176.300 0.140 0.000 1.200 21 M CA -0.812 54.505 55.300 0.029 0.000 0.916 21 M CB 1.983 34.601 32.600 0.031 0.000 1.717 21 M HN 0.555 nan 8.290 nan 0.000 0.470 22 T N -1.148 113.548 114.554 0.237 0.000 2.932 22 T HA 0.663 5.013 4.350 0.000 0.000 0.289 22 T C -1.009 173.922 174.700 0.385 0.000 1.039 22 T CA -0.786 61.497 62.100 0.304 0.000 1.024 22 T CB 1.757 70.730 68.868 0.175 0.000 1.090 22 T HN 0.936 nan 8.240 nan 0.000 0.496 23 c N 2.456 121.276 118.600 0.366 0.000 2.381 23 c HA 0.753 5.323 4.570 0.000 0.000 0.328 23 c C -0.285 173.914 174.090 0.182 0.000 1.190 23 c CA -0.625 55.819 56.329 0.192 0.000 1.369 23 c CB 0.127 42.613 42.510 -0.040 0.000 2.029 23 c HN 1.098 nan 8.230 nan 0.000 0.448 24 R N 4.257 124.830 120.500 0.121 0.000 2.445 24 R HA 0.746 5.086 4.340 0.000 0.000 0.308 24 R C -0.310 176.037 176.300 0.078 0.000 0.961 24 R CA -0.107 56.057 56.100 0.107 0.000 0.862 24 R CB 1.589 31.938 30.300 0.082 0.000 1.144 24 R HN 0.899 nan 8.270 nan 0.000 0.447 25 A N 2.133 125.004 122.820 0.085 0.000 2.294 25 A HA 0.329 4.649 4.320 0.000 0.000 0.330 25 A C 0.535 178.143 177.584 0.040 0.000 1.133 25 A CA -0.584 51.484 52.037 0.051 0.000 0.836 25 A CB 1.503 20.535 19.000 0.055 0.000 1.190 25 A HN 0.845 nan 8.150 nan 0.000 0.492 26 S N 0.387 116.101 115.700 0.024 0.000 2.515 26 S HA -0.002 4.468 4.470 0.000 0.000 0.231 26 S C 0.829 175.439 174.600 0.016 0.000 0.987 26 S CA 0.687 58.898 58.200 0.019 0.000 0.936 26 S CB -0.139 63.069 63.200 0.013 0.000 0.766 26 S HN 0.628 nan 8.310 nan 0.000 0.528 27 S N 1.586 117.299 115.700 0.022 0.000 2.537 27 S HA 0.450 4.920 4.470 0.000 0.000 0.275 27 S C -0.146 174.479 174.600 0.042 0.000 1.272 27 S CA -0.561 57.664 58.200 0.042 0.000 1.050 27 S CB 1.414 64.630 63.200 0.027 0.000 0.961 27 S HN 0.063 nan 8.310 nan 0.000 0.496 28 V N 2.530 122.499 119.914 0.092 0.000 2.581 28 V HA 0.443 4.563 4.120 0.000 0.000 0.303 28 V C 0.481 176.629 176.094 0.090 0.000 1.041 28 V CA -0.887 61.446 62.300 0.054 0.000 0.907 28 V CB 1.915 33.720 31.823 -0.029 0.000 0.994 28 V HN 0.880 nan 8.190 nan 0.000 0.442 29 S N 2.517 118.247 115.700 0.050 0.000 2.549 29 S HA 0.029 4.499 4.470 0.000 0.000 0.286 29 S C 1.592 176.154 174.600 -0.063 0.000 1.314 29 S CA 0.145 58.323 58.200 -0.036 0.000 1.062 29 S CB 0.838 63.920 63.200 -0.198 0.000 0.865 29 S HN 1.147 nan 8.310 nan 0.000 0.498 30 S N 3.792 119.495 115.700 0.005 0.000 2.442 30 S HA -0.092 4.378 4.470 0.000 0.000 0.236 30 S C 1.776 176.312 174.600 -0.106 0.000 1.007 30 S CA 1.268 59.502 58.200 0.057 0.000 0.965 30 S CB -0.535 62.725 63.200 0.100 0.000 0.773 30 S HN 0.647 nan 8.310 nan 0.000 0.504 31 S N 0.516 116.051 115.700 -0.274 0.000 2.447 31 S HA 0.067 4.537 4.470 0.000 0.000 0.233 31 S C 0.221 174.705 174.600 -0.193 0.000 1.006 31 S CA 0.703 58.696 58.200 -0.344 0.000 0.957 31 S CB -0.302 62.475 63.200 -0.704 0.000 0.773 31 S HN 0.741 nan 8.310 nan 0.000 0.507 32 Y N 0.098 120.309 120.300 -0.148 0.000 2.706 32 Y HA 0.502 5.052 4.550 0.000 0.000 0.255 32 Y C -0.127 175.313 175.900 -0.766 0.000 1.163 32 Y CA -1.168 56.758 58.100 -0.290 0.000 1.174 32 Y CB 0.303 38.761 38.460 -0.004 0.000 1.200 32 Y HN 0.091 nan 8.280 nan 0.000 0.544 33 L N 2.590 123.342 121.223 -0.785 0.000 2.325 33 L HA 0.492 4.832 4.340 0.000 0.000 0.281 33 L C -1.072 175.306 176.870 -0.820 0.000 1.004 33 L CA -0.041 54.285 54.840 -0.856 0.000 0.823 33 L CB 0.533 41.947 42.059 -1.076 0.000 1.236 33 L HN 0.217 nan 8.230 nan 0.000 0.415 34 H N 3.032 121.953 119.070 -0.247 0.000 2.855 34 H HA 0.445 5.001 4.556 0.000 0.000 0.363 34 H C -1.548 173.634 175.328 -0.244 0.000 1.185 34 H CA -0.494 55.470 56.048 -0.140 0.000 1.174 34 H CB 1.550 31.240 29.762 -0.119 0.000 1.857 34 H HN 0.564 nan 8.280 nan 0.000 0.565 35 W N 0.519 121.826 121.300 0.013 0.000 2.915 35 W HA 0.454 5.115 4.660 0.000 0.000 0.337 35 W C -1.162 175.297 176.519 -0.101 0.000 1.102 35 W CA -0.519 56.890 57.345 0.106 0.000 1.224 35 W CB 1.206 30.790 29.460 0.206 0.000 1.416 35 W HN 0.357 nan 8.180 nan 0.000 0.503 36 Y N 1.115 121.757 120.300 0.571 0.000 2.485 36 Y HA 0.397 4.947 4.550 0.000 0.000 0.345 36 Y C 0.003 176.042 175.900 0.232 0.000 0.998 36 Y CA -1.344 57.007 58.100 0.419 0.000 1.059 36 Y CB 2.077 40.758 38.460 0.369 0.000 1.234 36 Y HN 0.281 nan 8.280 nan 0.000 0.461 37 Q N 2.976 122.812 119.800 0.059 0.000 2.307 37 Q HA 0.350 4.690 4.340 0.000 0.000 0.262 37 Q C -1.468 174.376 176.000 -0.259 0.000 0.961 37 Q CA -0.797 54.690 55.803 -0.527 0.000 0.882 37 Q CB 1.714 29.660 28.738 -1.320 0.000 1.264 37 Q HN 0.823 nan 8.270 nan 0.000 0.446 38 Q N 3.672 123.322 119.800 -0.250 0.000 2.330 38 Q HA 0.387 4.727 4.340 0.000 0.000 0.269 38 Q C -1.472 174.427 176.000 -0.169 0.000 1.022 38 Q CA -0.538 55.202 55.803 -0.105 0.000 0.796 38 Q CB 1.529 30.317 28.738 0.084 0.000 1.271 38 Q HN 0.514 nan 8.270 nan 0.000 0.450 39 K N 1.058 121.381 120.400 -0.130 0.000 2.123 39 K HA 0.347 4.667 4.320 0.000 0.000 0.248 39 K C -0.404 176.170 176.600 -0.044 0.000 0.969 39 K CA -0.712 55.516 56.287 -0.099 0.000 0.882 39 K CB 1.440 33.884 32.500 -0.092 0.000 1.080 39 K HN 0.768 nan 8.250 nan 0.000 0.441 40 S N 0.643 116.327 115.700 -0.027 0.000 3.480 40 S HA -0.001 4.469 4.470 0.000 0.000 0.411 40 S C 1.071 175.669 174.600 -0.003 0.000 1.164 40 S CA 0.235 58.433 58.200 -0.003 0.000 1.084 40 S CB -0.846 62.359 63.200 0.009 0.000 0.759 40 S HN 0.987 nan 8.310 nan 0.000 0.515 41 G N 1.438 110.238 108.800 0.001 0.000 2.143 41 G HA2 0.100 4.060 3.960 0.000 0.000 0.248 41 G HA3 0.100 4.060 3.960 0.000 0.000 0.248 41 G C 0.157 175.053 174.900 -0.006 0.000 0.991 41 G CA 0.037 45.136 45.100 -0.000 0.000 0.689 41 G HN 1.811 nan 8.290 nan 0.000 0.522 42 A N -0.738 122.076 122.820 -0.011 0.000 2.479 42 A HA 0.908 5.228 4.320 0.000 0.000 0.296 42 A C 0.436 178.010 177.584 -0.016 0.000 1.121 42 A CA 0.443 52.474 52.037 -0.011 0.000 0.743 42 A CB 1.036 20.031 19.000 -0.008 0.000 1.323 42 A HN 1.101 nan 8.150 nan 0.000 0.415 43 S N 1.817 117.511 115.700 -0.009 0.000 2.560 43 S HA 0.358 4.828 4.470 0.000 0.000 0.284 43 S C -2.302 172.301 174.600 0.005 0.000 1.327 43 S CA -0.279 57.914 58.200 -0.012 0.000 1.055 43 S CB -0.082 63.121 63.200 0.005 0.000 0.868 43 S HN 0.527 nan 8.310 nan 0.000 0.506 44 P HA 0.207 nan 4.420 nan 0.000 0.269 44 P C -0.731 176.667 177.300 0.162 0.000 1.209 44 P CA -0.161 62.975 63.100 0.060 0.000 0.776 44 P CB 0.404 32.089 31.700 -0.026 0.000 0.876 45 K N 1.743 122.297 120.400 0.256 0.000 2.345 45 K HA 0.383 4.703 4.320 0.000 0.000 0.255 45 K C -0.663 176.241 176.600 0.507 0.000 0.934 45 K CA -1.157 55.334 56.287 0.340 0.000 0.801 45 K CB 1.518 34.214 32.500 0.326 0.000 1.137 45 K HN 0.264 nan 8.250 nan 0.000 0.424 46 L N 3.133 124.622 121.223 0.444 0.000 2.540 46 L HA -0.066 4.274 4.340 0.000 0.000 0.276 46 L C 0.234 177.272 176.870 0.280 0.000 1.212 46 L CA 1.042 55.989 54.840 0.179 0.000 0.893 46 L CB -0.001 42.104 42.059 0.077 0.000 1.138 46 L HN 0.799 nan 8.230 nan 0.000 0.491 47 W N 5.138 126.399 121.300 -0.066 0.000 3.614 47 W HA 0.315 4.975 4.660 0.000 0.000 0.229 47 W C -0.084 176.435 176.519 0.001 0.000 0.916 47 W CA -0.203 57.123 57.345 -0.033 0.000 2.162 47 W CB 0.445 29.901 29.460 -0.007 0.000 1.061 47 W HN 0.273 nan 8.180 nan 0.000 0.704 48 I N 1.656 122.371 120.570 0.242 0.000 2.465 48 I HA 0.218 4.388 4.170 0.000 0.000 0.291 48 I C -1.051 175.220 176.117 0.256 0.000 1.014 48 I CA -1.169 60.233 61.300 0.170 0.000 1.093 48 I CB 1.727 39.849 38.000 0.203 0.000 1.267 48 I HN -0.092 nan 8.210 nan 0.000 0.431 49 Y N 2.088 122.459 120.300 0.119 0.000 2.485 49 Y HA 0.580 5.130 4.550 0.000 0.000 0.345 49 Y C 0.478 176.530 175.900 0.254 0.000 0.998 49 Y CA -1.628 56.601 58.100 0.215 0.000 1.059 49 Y CB 1.511 39.974 38.460 0.005 0.000 1.234 49 Y HN 0.579 nan 8.280 nan 0.000 0.461 50 S N 2.310 118.315 115.700 0.508 0.000 3.550 50 S HA -0.268 4.202 4.470 0.000 0.000 0.372 50 S C 0.809 175.424 174.600 0.025 0.000 0.966 50 S CA 1.278 59.576 58.200 0.163 0.000 1.229 50 S CB -2.047 61.263 63.200 0.183 0.000 0.917 50 S HN 1.212 nan 8.310 nan 0.000 0.496 51 T N -1.471 113.114 114.554 0.050 0.000 12.493 51 T HA -0.332 4.018 4.350 0.000 0.000 0.412 51 T C 1.003 175.792 174.700 0.149 0.000 1.492 51 T CA 2.554 64.745 62.100 0.150 0.000 2.445 51 T CB -1.652 67.340 68.868 0.206 0.000 2.784 51 T HN 1.595 nan 8.240 nan 0.000 0.755 52 S N -0.139 115.568 115.700 0.013 0.000 2.911 52 S HA 0.288 4.758 4.470 0.000 0.000 0.261 52 S C -0.302 174.212 174.600 -0.143 0.000 1.021 52 S CA -0.620 57.560 58.200 -0.032 0.000 1.222 52 S CB 0.422 63.613 63.200 -0.014 0.000 1.171 52 S HN 0.523 nan 8.310 nan 0.000 0.669 53 N N 2.363 120.873 118.700 -0.317 0.000 2.434 53 N HA 0.407 5.147 4.740 0.000 0.000 0.272 53 N C -0.881 174.359 175.510 -0.449 0.000 1.040 53 N CA -0.240 52.500 53.050 -0.517 0.000 0.956 53 N CB 1.485 39.306 38.487 -1.111 0.000 1.108 53 N HN 0.361 nan 8.380 nan 0.000 0.481 54 L N 1.956 123.034 121.223 -0.241 0.000 2.331 54 L HA 0.313 4.653 4.340 0.000 0.000 0.278 54 L C 1.168 178.002 176.870 -0.060 0.000 1.106 54 L CA -0.565 54.167 54.840 -0.181 0.000 0.824 54 L CB 0.682 42.636 42.059 -0.176 0.000 1.142 54 L HN 0.460 nan 8.230 nan 0.000 0.443 55 A N 2.978 125.775 122.820 -0.037 0.000 2.366 55 A HA 0.264 4.584 4.320 0.000 0.000 0.250 55 A C 0.472 177.998 177.584 -0.097 0.000 1.099 55 A CA -0.296 51.764 52.037 0.040 0.000 0.794 55 A CB 0.159 19.159 19.000 0.000 0.000 1.056 55 A HN 0.702 nan 8.150 nan 0.000 0.499 56 S N -0.278 115.389 115.700 -0.055 0.000 2.533 56 S HA 0.426 4.896 4.470 0.000 0.000 0.282 56 S C 1.353 175.884 174.600 -0.114 0.000 1.304 56 S CA 0.792 58.952 58.200 -0.066 0.000 1.063 56 S CB 0.512 63.692 63.200 -0.033 0.000 0.881 56 S HN 2.152 nan 8.310 nan 0.000 0.493 57 G N 1.871 110.602 108.800 -0.115 0.000 2.176 57 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 57 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 57 G C 0.122 174.890 174.900 -0.220 0.000 0.979 57 G CA -0.038 44.994 45.100 -0.114 0.000 0.641 57 G HN 0.707 nan 8.290 nan 0.000 0.530 58 V N 2.753 122.424 119.914 -0.404 0.000 2.488 58 V HA 0.415 4.535 4.120 0.000 0.000 0.277 58 V C -1.138 174.794 176.094 -0.271 0.000 1.046 58 V CA -1.102 60.782 62.300 -0.693 0.000 0.986 58 V CB 1.142 32.294 31.823 -1.118 0.000 0.989 58 V HN 0.193 nan 8.190 nan 0.000 0.475 59 P HA 0.184 nan 4.420 nan 0.000 0.271 59 P C 0.493 177.869 177.300 0.126 0.000 1.218 59 P CA -0.258 62.909 63.100 0.110 0.000 0.780 59 P CB 0.748 32.608 31.700 0.266 0.000 0.901 60 A N 3.305 126.158 122.820 0.056 0.000 2.178 60 A HA -0.183 4.137 4.320 0.000 0.000 0.218 60 A C 1.878 179.477 177.584 0.026 0.000 1.157 60 A CA 1.080 53.134 52.037 0.028 0.000 0.689 60 A CB -0.905 18.095 19.000 0.001 0.000 0.787 60 A HN 0.676 nan 8.150 nan 0.000 0.465 61 R N -1.762 118.753 120.500 0.026 0.000 2.280 61 R HA 0.090 4.430 4.340 0.000 0.000 0.207 61 R C -0.493 175.692 176.300 -0.192 0.000 1.043 61 R CA 0.178 56.218 56.100 -0.100 0.000 1.006 61 R CB -0.352 29.847 30.300 -0.169 0.000 0.885 61 R HN 0.325 nan 8.270 nan 0.000 0.467 62 F N 1.601 121.530 119.950 -0.034 0.000 2.379 62 F HA 0.333 4.860 4.527 0.000 0.000 0.332 62 F C 0.598 176.344 175.800 -0.090 0.000 1.096 62 F CA -0.110 57.861 58.000 -0.048 0.000 1.105 62 F CB 1.735 40.743 39.000 0.013 0.000 1.189 62 F HN 0.118 nan 8.300 nan 0.000 0.515 63 S N 0.760 116.504 115.700 0.075 0.000 2.625 63 S HA 0.931 5.401 4.470 0.000 0.000 0.271 63 S C -0.854 173.709 174.600 -0.061 0.000 1.161 63 S CA -0.720 57.476 58.200 -0.007 0.000 0.820 63 S CB 1.731 64.910 63.200 -0.035 0.000 1.137 63 S HN 1.022 nan 8.310 nan 0.000 0.470 64 G N 0.081 108.854 108.800 -0.045 0.000 2.696 64 G HA2 0.737 4.697 3.960 0.000 0.000 0.295 64 G HA3 0.737 4.697 3.960 0.000 0.000 0.295 64 G C -0.855 174.077 174.900 0.052 0.000 1.398 64 G CA -0.257 44.827 45.100 -0.026 0.000 0.920 64 G HN 1.590 nan 8.290 nan 0.000 0.492 65 S N -0.877 114.885 115.700 0.103 0.000 2.720 65 S HA 0.994 5.464 4.470 0.000 0.000 0.287 65 S C 0.027 174.707 174.600 0.133 0.000 1.168 65 S CA -0.162 58.092 58.200 0.091 0.000 0.832 65 S CB 1.770 64.980 63.200 0.017 0.000 1.166 65 S HN 2.629 nan 8.310 nan 0.000 0.493 66 G N -0.315 108.465 108.800 -0.034 0.000 2.347 66 G HA2 0.483 4.443 3.960 0.000 0.000 0.477 66 G HA3 0.483 4.443 3.960 0.000 0.000 0.477 66 G C -0.707 173.834 174.900 -0.599 0.000 1.349 66 G CA 0.132 45.006 45.100 -0.378 0.000 1.000 66 G HN 2.314 nan 8.290 nan 0.000 0.605 67 S N -1.282 113.854 115.700 -0.939 0.000 2.595 67 S HA 0.904 5.374 4.470 0.000 0.000 0.270 67 S C 1.077 175.424 174.600 -0.421 0.000 1.145 67 S CA 0.758 58.654 58.200 -0.507 0.000 0.825 67 S CB 1.155 64.233 63.200 -0.204 0.000 1.107 67 S HN 3.130 nan 8.310 nan 0.000 0.461 68 G N 1.801 110.535 108.800 -0.111 0.000 2.574 68 G HA2 -0.335 3.625 3.960 0.000 0.000 0.301 68 G HA3 -0.335 3.625 3.960 0.000 0.000 0.301 68 G C 0.868 175.808 174.900 0.067 0.000 1.166 68 G CA 1.570 46.657 45.100 -0.022 0.000 0.971 68 G HN 2.354 nan 8.290 nan 0.000 0.542 69 T N -2.266 112.299 114.554 0.019 0.000 3.092 69 T HA 0.600 4.950 4.350 0.000 0.000 0.258 69 T C 0.448 175.199 174.700 0.086 0.000 1.031 69 T CA 1.093 63.243 62.100 0.084 0.000 0.925 69 T CB 0.295 69.191 68.868 0.048 0.000 1.036 69 T HN 1.152 nan 8.240 nan 0.000 0.544 70 S N 0.891 116.548 115.700 -0.072 0.000 2.707 70 S HA 0.679 5.149 4.470 0.000 0.000 0.303 70 S C -1.621 172.821 174.600 -0.263 0.000 1.132 70 S CA -0.731 57.430 58.200 -0.065 0.000 1.046 70 S CB 0.829 63.991 63.200 -0.063 0.000 1.004 70 S HN 0.391 nan 8.310 nan 0.000 0.483 71 Y N 1.014 121.383 120.300 0.116 0.000 2.576 71 Y HA 0.724 5.274 4.550 0.000 0.000 0.346 71 Y C 0.419 176.512 175.900 0.321 0.000 1.018 71 Y CA -0.625 57.597 58.100 0.203 0.000 1.050 71 Y CB 2.268 40.853 38.460 0.209 0.000 1.280 71 Y HN 0.734 nan 8.280 nan 0.000 0.474 72 S N 1.556 117.550 115.700 0.490 0.000 2.579 72 S HA 0.749 5.219 4.470 0.000 0.000 0.272 72 S C -1.900 172.685 174.600 -0.024 0.000 1.141 72 S CA -0.927 57.449 58.200 0.293 0.000 0.843 72 S CB 1.899 65.162 63.200 0.106 0.000 1.122 72 S HN 0.759 nan 8.310 nan 0.000 0.468 73 L N 1.442 122.377 121.223 -0.480 0.000 2.341 73 L HA 0.776 5.116 4.340 0.000 0.000 0.278 73 L C -1.169 175.476 176.870 -0.376 0.000 1.005 73 L CA -0.056 54.340 54.840 -0.740 0.000 0.818 73 L CB 1.975 43.142 42.059 -1.488 0.000 1.259 73 L HN 0.905 nan 8.230 nan 0.000 0.418 74 T N 5.683 120.091 114.554 -0.244 0.000 2.856 74 T HA 0.568 4.918 4.350 0.000 0.000 0.283 74 T C -0.305 174.252 174.700 -0.238 0.000 1.008 74 T CA -0.286 61.695 62.100 -0.199 0.000 0.997 74 T CB 1.498 70.284 68.868 -0.137 0.000 0.992 74 T HN 0.406 nan 8.240 nan 0.000 0.454 75 I N 2.690 123.073 120.570 -0.312 0.000 2.354 75 I HA 0.203 4.373 4.170 0.000 0.000 0.286 75 I C 1.636 177.572 176.117 -0.302 0.000 1.007 75 I CA -0.582 60.434 61.300 -0.472 0.000 1.167 75 I CB 1.685 39.333 38.000 -0.587 0.000 1.320 75 I HN 0.791 nan 8.210 nan 0.000 0.458 76 S N 3.469 119.013 115.700 -0.260 0.000 2.382 76 S HA -0.111 4.359 4.470 0.000 0.000 0.228 76 S C 0.939 175.450 174.600 -0.148 0.000 1.027 76 S CA 0.963 59.064 58.200 -0.165 0.000 0.991 76 S CB 0.044 63.169 63.200 -0.126 0.000 0.823 76 S HN 0.643 nan 8.310 nan 0.000 0.469 77 S N 0.677 116.271 115.700 -0.177 0.000 2.511 77 S HA 0.463 4.933 4.470 0.000 0.000 0.233 77 S C -0.760 173.750 174.600 -0.150 0.000 1.104 77 S CA -0.750 57.371 58.200 -0.132 0.000 1.129 77 S CB 0.978 64.122 63.200 -0.093 0.000 1.159 77 S HN 0.260 nan 8.310 nan 0.000 0.451 78 V N 4.851 124.680 119.914 -0.142 0.000 2.694 78 V HA 0.224 4.344 4.120 0.000 0.000 0.306 78 V C 0.530 176.579 176.094 -0.075 0.000 1.054 78 V CA 0.704 62.926 62.300 -0.129 0.000 1.161 78 V CB 0.775 32.540 31.823 -0.098 0.000 0.916 78 V HN 0.829 nan 8.190 nan 0.000 0.490 79 E N 2.567 122.742 120.200 -0.042 0.000 2.299 79 E HA 0.547 4.897 4.350 0.000 0.000 0.265 79 E C 0.827 177.435 176.600 0.012 0.000 0.911 79 E CA -0.322 56.074 56.400 -0.006 0.000 0.789 79 E CB 1.919 31.634 29.700 0.025 0.000 1.246 79 E HN 0.609 nan 8.360 nan 0.000 0.427 80 A N 1.590 124.409 122.820 -0.003 0.000 1.948 80 A HA -0.261 4.059 4.320 0.000 0.000 0.220 80 A C 1.790 179.384 177.584 0.016 0.000 1.177 80 A CA 2.174 54.203 52.037 -0.014 0.000 0.636 80 A CB -0.739 18.240 19.000 -0.036 0.000 0.815 80 A HN 0.749 nan 8.150 nan 0.000 0.449 81 E N -0.520 119.711 120.200 0.052 0.000 2.478 81 E HA -0.139 4.211 4.350 0.000 0.000 0.198 81 E C 0.226 176.904 176.600 0.130 0.000 1.046 81 E CA 0.913 57.362 56.400 0.082 0.000 0.870 81 E CB -0.264 29.503 29.700 0.111 0.000 0.818 81 E HN 0.511 nan 8.360 nan 0.000 0.527 82 D N 1.700 122.200 120.400 0.167 0.000 2.347 82 D HA 0.047 4.687 4.640 0.000 0.000 0.213 82 D C 0.435 176.861 176.300 0.211 0.000 0.985 82 D CA 0.599 54.764 54.000 0.274 0.000 0.879 82 D CB 0.026 40.999 40.800 0.289 0.000 0.919 82 D HN 0.286 nan 8.370 nan 0.000 0.526 83 A N 0.856 123.734 122.820 0.098 0.000 2.540 83 A HA 0.417 4.737 4.320 0.000 0.000 0.264 83 A C 0.469 178.052 177.584 -0.002 0.000 1.080 83 A CA 0.612 52.684 52.037 0.058 0.000 0.776 83 A CB -0.279 18.724 19.000 0.004 0.000 1.011 83 A HN 0.232 nan 8.150 nan 0.000 0.514 84 A N 2.496 125.302 122.820 -0.022 0.000 2.515 84 A HA 0.745 5.065 4.320 0.000 0.000 0.292 84 A C -0.272 177.163 177.584 -0.248 0.000 1.065 84 A CA -0.401 51.494 52.037 -0.237 0.000 0.641 84 A CB 0.360 19.017 19.000 -0.570 0.000 1.306 84 A HN 0.837 nan 8.150 nan 0.000 0.441 85 T N 1.111 115.455 114.554 -0.350 0.000 2.795 85 T HA 0.605 4.955 4.350 0.000 0.000 0.282 85 T C -1.387 172.970 174.700 -0.572 0.000 0.980 85 T CA 0.342 62.234 62.100 -0.347 0.000 1.012 85 T CB 0.242 68.923 68.868 -0.312 0.000 0.936 85 T HN 0.337 nan 8.240 nan 0.000 0.457 86 Y N 2.021 122.201 120.300 -0.199 0.000 2.331 86 Y HA 0.487 5.037 4.550 0.000 0.000 0.338 86 Y C -0.485 175.415 175.900 -0.000 0.000 0.976 86 Y CA -0.978 57.123 58.100 0.002 0.000 1.137 86 Y CB 0.854 39.395 38.460 0.135 0.000 1.172 86 Y HN 0.575 nan 8.280 nan 0.000 0.478 87 Y N 2.097 122.659 120.300 0.435 0.000 2.352 87 Y HA 0.477 5.027 4.550 0.000 0.000 0.339 87 Y C 0.348 176.443 175.900 0.324 0.000 0.992 87 Y CA -1.463 56.853 58.100 0.361 0.000 1.100 87 Y CB 1.109 39.759 38.460 0.316 0.000 1.192 87 Y HN 0.738 nan 8.280 nan 0.000 0.458 88 c N 2.442 121.089 118.600 0.077 0.000 2.443 88 c HA 0.748 5.318 4.570 0.000 0.000 0.369 88 c C -0.380 173.672 174.090 -0.063 0.000 1.241 88 c CA -0.539 55.525 56.329 -0.442 0.000 2.413 88 c CB 1.139 42.968 42.510 -1.135 0.000 2.451 88 c HN 0.860 nan 8.230 nan 0.000 0.595 89 Q N 1.582 121.265 119.800 -0.195 0.000 2.309 89 Q HA 0.510 4.850 4.340 0.000 0.000 0.273 89 Q C -1.616 174.192 176.000 -0.320 0.000 1.040 89 Q CA -0.022 55.621 55.803 -0.267 0.000 0.834 89 Q CB 2.427 31.019 28.738 -0.244 0.000 1.345 89 Q HN 1.027 nan 8.270 nan 0.000 0.414 90 Q N 2.191 121.799 119.800 -0.320 0.000 2.433 90 Q HA 0.611 4.951 4.340 0.000 0.000 0.279 90 Q C -1.889 173.992 176.000 -0.198 0.000 1.105 90 Q CA -0.745 54.892 55.803 -0.278 0.000 0.815 90 Q CB 1.979 30.577 28.738 -0.232 0.000 1.403 90 Q HN 0.555 nan 8.270 nan 0.000 0.435 91 Y N 0.633 120.759 120.300 -0.291 0.000 2.425 91 Y HA 0.637 5.187 4.550 0.000 0.000 0.344 91 Y C -0.976 174.833 175.900 -0.151 0.000 0.969 91 Y CA -0.319 57.630 58.100 -0.253 0.000 1.052 91 Y CB 2.326 40.529 38.460 -0.429 0.000 1.215 91 Y HN 0.878 nan 8.280 nan 0.000 0.451 92 S N 3.162 118.342 115.700 -0.867 0.000 2.686 92 S HA 0.600 5.070 4.470 0.000 0.000 0.223 92 S C -0.042 174.087 174.600 -0.785 0.000 0.885 92 S CA -0.297 57.509 58.200 -0.655 0.000 1.115 92 S CB -0.128 62.916 63.200 -0.261 0.000 1.459 92 S HN 1.881 nan 8.310 nan 0.000 0.444 93 G N 0.793 108.663 108.800 -1.549 0.000 2.707 93 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 93 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 93 G C -0.928 173.586 174.900 -0.643 0.000 1.315 93 G CA -1.048 43.536 45.100 -0.860 0.000 0.832 93 G HN 0.407 nan 8.290 nan 0.000 0.573 94 Y N 1.152 121.447 120.300 -0.009 0.000 2.301 94 Y HA 0.554 5.104 4.550 0.000 0.000 0.328 94 Y C -0.571 175.336 175.900 0.013 0.000 1.242 94 Y CA -0.875 57.277 58.100 0.088 0.000 1.323 94 Y CB 0.509 39.015 38.460 0.076 0.000 1.266 94 Y HN 0.594 nan 8.280 nan 0.000 0.527 95 P HA 0.140 nan 4.420 nan 0.000 0.281 95 P C -1.313 176.169 177.300 0.303 0.000 1.249 95 P CA -0.543 62.711 63.100 0.256 0.000 0.810 95 P CB 0.630 32.409 31.700 0.131 0.000 1.008 96 Y N 0.673 121.073 120.300 0.167 0.000 2.811 96 Y HA 0.157 4.707 4.550 0.000 0.000 0.334 96 Y C 1.601 177.458 175.900 -0.071 0.000 1.247 96 Y CA -0.082 58.021 58.100 0.004 0.000 1.526 96 Y CB -0.701 37.722 38.460 -0.061 0.000 1.284 96 Y HN 0.365 nan 8.280 nan 0.000 0.586 97 T N 0.469 115.017 114.554 -0.010 0.000 2.916 97 T HA 0.797 5.147 4.350 0.000 0.000 0.292 97 T C -0.991 173.582 174.700 -0.211 0.000 1.055 97 T CA -0.891 61.196 62.100 -0.021 0.000 1.009 97 T CB 1.561 70.445 68.868 0.027 0.000 1.118 97 T HN 0.180 nan 8.240 nan 0.000 0.497 98 F N 0.204 120.173 119.950 0.030 0.000 2.522 98 F HA 0.675 5.202 4.527 0.000 0.000 0.324 98 F C 1.215 177.048 175.800 0.054 0.000 1.077 98 F CA -0.588 57.427 58.000 0.025 0.000 0.944 98 F CB 1.833 40.807 39.000 -0.044 0.000 1.175 98 F HN 1.027 nan 8.300 nan 0.000 0.468 99 G N 0.362 109.318 108.800 0.260 0.000 2.667 99 G HA2 0.351 4.311 3.960 0.000 0.000 0.250 99 G HA3 0.351 4.311 3.960 0.000 0.000 0.250 99 G C 0.987 176.084 174.900 0.328 0.000 1.212 99 G CA -0.191 45.038 45.100 0.215 0.000 0.874 99 G HN 0.942 nan 8.290 nan 0.000 0.561 100 G N -1.326 107.614 108.800 0.234 0.000 2.650 100 G HA2 0.476 4.436 3.960 0.000 0.000 0.214 100 G HA3 0.476 4.436 3.960 0.000 0.000 0.214 100 G C 0.957 175.995 174.900 0.231 0.000 1.136 100 G CA 0.930 46.172 45.100 0.237 0.000 0.789 100 G HN 1.977 nan 8.290 nan 0.000 0.536 101 G N -1.754 107.119 108.800 0.122 0.000 2.712 101 G HA2 0.130 4.090 3.960 0.000 0.000 0.686 101 G HA3 0.130 4.090 3.960 0.000 0.000 0.686 101 G C -0.596 174.265 174.900 -0.065 0.000 1.181 101 G CA -0.406 44.546 45.100 -0.247 0.000 0.762 101 G HN 0.515 nan 8.290 nan 0.000 0.641 102 T N 3.043 117.585 114.554 -0.020 0.000 2.791 102 T HA 0.499 4.849 4.350 0.000 0.000 0.288 102 T C 0.323 175.058 174.700 0.058 0.000 0.999 102 T CA -0.613 61.528 62.100 0.068 0.000 0.952 102 T CB 1.098 70.060 68.868 0.156 0.000 0.938 102 T HN 0.571 nan 8.240 nan 0.000 0.444 103 K N 2.792 123.211 120.400 0.032 0.000 2.276 103 K HA 0.340 4.660 4.320 0.000 0.000 0.285 103 K C -0.554 176.102 176.600 0.094 0.000 1.062 103 K CA -0.809 55.503 56.287 0.042 0.000 0.918 103 K CB 1.038 33.551 32.500 0.022 0.000 1.055 103 K HN 0.292 nan 8.250 nan 0.000 0.477 104 L N 3.350 124.662 121.223 0.147 0.000 2.257 104 L HA 0.179 4.519 4.340 0.000 0.000 0.290 104 L C -0.183 176.759 176.870 0.119 0.000 1.044 104 L CA 0.165 55.093 54.840 0.146 0.000 0.810 104 L CB 0.814 43.006 42.059 0.221 0.000 1.193 104 L HN 0.561 nan 8.230 nan 0.000 0.425 105 E N 5.227 125.493 120.200 0.111 0.000 2.191 105 E HA 0.306 4.656 4.350 0.000 0.000 0.278 105 E C -1.048 175.622 176.600 0.115 0.000 0.972 105 E CA -0.850 55.634 56.400 0.141 0.000 0.804 105 E CB 1.135 30.951 29.700 0.193 0.000 1.110 105 E HN 0.515 nan 8.360 nan 0.000 0.394 106 I N 4.032 124.657 120.570 0.092 0.000 2.342 106 I HA 0.223 4.393 4.170 0.000 0.000 0.291 106 I C 0.459 176.583 176.117 0.011 0.000 1.010 106 I CA -0.360 60.954 61.300 0.025 0.000 1.308 106 I CB 0.835 38.815 38.000 -0.033 0.000 1.400 106 I HN 0.383 nan 8.210 nan 0.000 0.488 107 K N 6.906 127.298 120.400 -0.014 0.000 2.144 107 K HA 0.611 4.931 4.320 0.000 0.000 0.270 107 K C -0.045 176.367 176.600 -0.314 0.000 1.005 107 K CA -0.554 55.686 56.287 -0.078 0.000 0.932 107 K CB 1.575 34.109 32.500 0.056 0.000 1.021 107 K HN 0.662 nan 8.250 nan 0.000 0.462 108 R N -0.179 119.936 120.500 -0.642 0.000 2.870 108 R HA 0.623 4.963 4.340 0.000 0.000 0.262 108 R C -1.217 174.907 176.300 -0.295 0.000 1.112 108 R CA -1.148 54.681 56.100 -0.453 0.000 0.976 108 R CB 0.532 30.524 30.300 -0.514 0.000 1.261 108 R HN 0.506 nan 8.270 nan 0.000 0.453 109 A N 0.996 123.735 122.820 -0.135 0.000 2.483 109 A HA 0.165 4.485 4.320 0.000 0.000 0.238 109 A C -0.521 177.122 177.584 0.097 0.000 1.070 109 A CA -0.078 51.957 52.037 -0.003 0.000 0.770 109 A CB -0.219 18.784 19.000 0.004 0.000 1.008 109 A HN 0.620 nan 8.150 nan 0.000 0.497 110 D N 0.379 120.885 120.400 0.177 0.000 2.506 110 D HA 0.388 5.028 4.640 0.000 0.000 0.234 110 D C 0.160 176.578 176.300 0.198 0.000 1.143 110 D CA 1.715 55.864 54.000 0.247 0.000 0.871 110 D CB 0.667 41.569 40.800 0.171 0.000 1.190 110 D HN 0.771 nan 8.370 nan 0.000 0.459 111 A N 1.098 124.070 122.820 0.254 0.000 2.408 111 A HA 0.666 4.986 4.320 0.000 0.000 0.295 111 A C -0.471 177.254 177.584 0.235 0.000 1.040 111 A CA -0.679 51.484 52.037 0.209 0.000 0.707 111 A CB 1.456 20.577 19.000 0.202 0.000 1.235 111 A HN 0.538 nan 8.150 nan 0.000 0.418 112 A N 4.070 126.989 122.820 0.164 0.000 2.401 112 A HA 0.710 5.030 4.320 0.000 0.000 0.259 112 A C -2.184 175.504 177.584 0.173 0.000 1.103 112 A CA -1.290 50.829 52.037 0.137 0.000 0.789 112 A CB -0.343 18.703 19.000 0.078 0.000 1.035 112 A HN 0.606 nan 8.150 nan 0.000 0.491 113 P HA 0.134 nan 4.420 nan 0.000 0.271 113 P C -0.368 177.009 177.300 0.127 0.000 1.218 113 P CA 0.091 63.316 63.100 0.208 0.000 0.780 113 P CB 0.376 32.117 31.700 0.068 0.000 0.901 114 T N 2.187 116.831 114.554 0.150 0.000 2.727 114 T HA 0.229 4.579 4.350 0.000 0.000 0.295 114 T C 0.328 175.097 174.700 0.115 0.000 0.915 114 T CA -0.190 61.976 62.100 0.110 0.000 1.066 114 T CB -0.135 68.799 68.868 0.109 0.000 0.891 114 T HN 0.092 nan 8.240 nan 0.000 0.516 115 V N 3.825 123.776 119.914 0.062 0.000 2.439 115 V HA 0.508 4.628 4.120 0.000 0.000 0.282 115 V C 0.258 176.364 176.094 0.020 0.000 1.039 115 V CA -0.567 61.755 62.300 0.036 0.000 0.913 115 V CB 1.656 33.455 31.823 -0.040 0.000 0.983 115 V HN 0.875 nan 8.190 nan 0.000 0.460 116 S N 4.878 120.600 115.700 0.036 0.000 2.557 116 S HA 0.659 5.129 4.470 0.000 0.000 0.291 116 S C -0.659 173.743 174.600 -0.329 0.000 1.116 116 S CA -0.383 57.742 58.200 -0.125 0.000 0.992 116 S CB 1.719 64.975 63.200 0.093 0.000 1.028 116 S HN 0.661 nan 8.310 nan 0.000 0.484 117 I N 3.106 123.374 120.570 -0.504 0.000 2.493 117 I HA 0.645 4.815 4.170 0.000 0.000 0.298 117 I C -1.823 173.898 176.117 -0.661 0.000 0.998 117 I CA -1.045 60.059 61.300 -0.326 0.000 1.137 117 I CB 0.971 38.997 38.000 0.045 0.000 1.310 117 I HN 0.546 nan 8.210 nan 0.000 0.445 118 F N 7.246 127.224 119.950 0.046 0.000 2.539 118 F HA 0.527 5.054 4.527 0.000 0.000 0.318 118 F C -2.229 173.419 175.800 -0.253 0.000 1.135 118 F CA -2.130 55.791 58.000 -0.133 0.000 0.915 118 F CB 1.456 40.373 39.000 -0.139 0.000 1.176 118 F HN 0.248 nan 8.300 nan 0.000 0.440 119 P HA 0.252 nan 4.420 nan 0.000 0.274 119 P C -2.686 174.448 177.300 -0.277 0.000 1.246 119 P CA -1.588 61.154 63.100 -0.597 0.000 0.795 119 P CB 0.081 31.271 31.700 -0.849 0.000 1.006 120 P HA 0.014 nan 4.420 nan 0.000 0.267 120 P C 0.156 177.326 177.300 -0.217 0.000 1.200 120 P CA 0.281 63.178 63.100 -0.338 0.000 0.772 120 P CB 0.023 31.373 31.700 -0.583 0.000 0.855 121 S N 0.369 115.974 115.700 -0.158 0.000 2.580 121 S HA 0.098 4.568 4.470 0.000 0.000 0.274 121 S C 1.454 176.002 174.600 -0.087 0.000 1.329 121 S CA 0.122 58.260 58.200 -0.104 0.000 1.036 121 S CB 0.459 63.609 63.200 -0.083 0.000 0.919 121 S HN 0.501 nan 8.310 nan 0.000 0.515 122 S N 1.508 117.176 115.700 -0.053 0.000 2.400 122 S HA -0.202 4.268 4.470 0.000 0.000 0.232 122 S C 1.299 175.879 174.600 -0.034 0.000 1.025 122 S CA 1.247 59.429 58.200 -0.031 0.000 0.993 122 S CB -0.762 62.429 63.200 -0.014 0.000 0.808 122 S HN 0.817 nan 8.310 nan 0.000 0.478 123 E N 1.454 121.630 120.200 -0.040 0.000 2.058 123 E HA -0.170 4.180 4.350 0.000 0.000 0.194 123 E C 2.313 178.887 176.600 -0.044 0.000 0.997 123 E CA 1.533 57.911 56.400 -0.037 0.000 0.801 123 E CB -0.354 29.323 29.700 -0.038 0.000 0.746 123 E HN 0.721 nan 8.360 nan 0.000 0.450 124 Q N 0.247 120.009 119.800 -0.064 0.000 2.079 124 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 124 Q C 2.175 178.133 176.000 -0.069 0.000 0.974 124 Q CA 1.057 56.815 55.803 -0.075 0.000 0.840 124 Q CB -0.042 28.632 28.738 -0.107 0.000 0.898 124 Q HN 0.295 nan 8.270 nan 0.000 0.430 125 L N -0.126 121.054 121.223 -0.072 0.000 2.083 125 L HA -0.178 4.162 4.340 0.000 0.000 0.209 125 L C 2.376 179.237 176.870 -0.015 0.000 1.083 125 L CA 1.442 56.256 54.840 -0.044 0.000 0.752 125 L CB -0.496 41.552 42.059 -0.019 0.000 0.899 125 L HN 0.231 nan 8.230 nan 0.000 0.433 126 T N -1.533 113.011 114.554 -0.016 0.000 2.915 126 T HA -0.112 4.238 4.350 0.000 0.000 0.269 126 T C 1.809 176.503 174.700 -0.010 0.000 1.071 126 T CA 1.293 63.388 62.100 -0.007 0.000 1.132 126 T CB -0.047 68.816 68.868 -0.009 0.000 0.878 126 T HN 0.209 nan 8.240 nan 0.000 0.479 127 S N -0.144 115.545 115.700 -0.019 0.000 2.605 127 S HA 0.401 4.871 4.470 0.000 0.000 0.217 127 S C 1.648 176.238 174.600 -0.017 0.000 0.958 127 S CA 0.343 58.532 58.200 -0.018 0.000 0.919 127 S CB 0.196 63.382 63.200 -0.024 0.000 0.780 127 S HN 0.716 nan 8.310 nan 0.000 0.507 128 G N 0.837 109.628 108.800 -0.015 0.000 2.157 128 G HA2 -0.132 3.828 3.960 0.000 0.000 0.239 128 G HA3 -0.132 3.828 3.960 0.000 0.000 0.239 128 G C 0.177 175.067 174.900 -0.017 0.000 0.982 128 G CA -0.332 44.764 45.100 -0.007 0.000 0.650 128 G HN 0.809 nan 8.290 nan 0.000 0.527 129 G N -0.923 107.852 108.800 -0.042 0.000 2.473 129 G HA2 0.866 4.826 3.960 0.000 0.000 0.321 129 G HA3 0.866 4.826 3.960 0.000 0.000 0.321 129 G C -0.400 174.428 174.900 -0.121 0.000 1.200 129 G CA -0.087 44.974 45.100 -0.066 0.000 0.963 129 G HN 1.645 nan 8.290 nan 0.000 0.483 130 A N 0.776 123.499 122.820 -0.161 0.000 2.651 130 A HA 0.665 4.985 4.320 0.000 0.000 0.290 130 A C -0.210 177.189 177.584 -0.308 0.000 1.185 130 A CA -0.444 51.397 52.037 -0.326 0.000 0.746 130 A CB 0.997 19.736 19.000 -0.436 0.000 1.213 130 A HN 0.621 nan 8.150 nan 0.000 0.429 131 S N 1.235 116.766 115.700 -0.280 0.000 2.422 131 S HA 0.468 4.938 4.470 0.000 0.000 0.298 131 S C 0.056 174.501 174.600 -0.259 0.000 1.118 131 S CA -0.353 57.703 58.200 -0.240 0.000 1.083 131 S CB 0.956 64.054 63.200 -0.171 0.000 0.971 131 S HN 0.572 nan 8.310 nan 0.000 0.478 132 V N 4.864 124.610 119.914 -0.280 0.000 2.394 132 V HA 0.427 4.548 4.120 0.000 0.000 0.282 132 V C -0.020 176.034 176.094 -0.067 0.000 1.031 132 V CA -0.609 61.600 62.300 -0.152 0.000 0.881 132 V CB 1.335 33.078 31.823 -0.133 0.000 0.982 132 V HN 0.602 nan 8.190 nan 0.000 0.451 133 V N 4.052 124.046 119.914 0.133 0.000 2.513 133 V HA 0.455 4.575 4.120 0.000 0.000 0.299 133 V C -0.241 176.018 176.094 0.274 0.000 1.035 133 V CA -0.478 61.896 62.300 0.123 0.000 0.889 133 V CB 1.871 33.608 31.823 -0.143 0.000 0.988 133 V HN 1.005 nan 8.190 nan 0.000 0.440 134 c N 6.218 124.942 118.600 0.208 0.000 2.364 134 c HA 0.733 5.303 4.570 0.000 0.000 0.324 134 c C -0.748 173.326 174.090 -0.026 0.000 1.234 134 c CA -0.708 55.651 56.329 0.051 0.000 1.417 134 c CB -0.261 42.192 42.510 -0.095 0.000 2.101 134 c HN 0.663 nan 8.230 nan 0.000 0.466 135 F N 5.506 125.595 119.950 0.233 0.000 2.404 135 F HA 0.686 5.213 4.527 0.000 0.000 0.339 135 F C 0.037 175.895 175.800 0.097 0.000 1.105 135 F CA -0.981 57.120 58.000 0.168 0.000 1.087 135 F CB 1.234 40.371 39.000 0.229 0.000 1.143 135 F HN 0.256 nan 8.300 nan 0.000 0.491 136 L N 4.388 125.790 121.223 0.298 0.000 2.401 136 L HA 0.391 4.731 4.340 0.000 0.000 0.263 136 L C -0.748 176.365 176.870 0.406 0.000 1.004 136 L CA -0.355 54.609 54.840 0.206 0.000 0.881 136 L CB 0.518 42.563 42.059 -0.024 0.000 1.219 136 L HN 0.421 nan 8.230 nan 0.000 0.441 137 N N 3.232 122.131 118.700 0.332 0.000 2.430 137 N HA 0.392 5.132 4.740 0.000 0.000 0.292 137 N C -0.264 175.412 175.510 0.275 0.000 1.051 137 N CA -0.433 52.780 53.050 0.272 0.000 0.917 137 N CB 1.365 39.941 38.487 0.148 0.000 1.164 137 N HN 0.386 nan 8.380 nan 0.000 0.484 138 N N 0.965 119.764 118.700 0.165 0.000 2.726 138 N HA -0.192 4.548 4.740 0.000 0.000 0.253 138 N C -1.130 174.496 175.510 0.193 0.000 1.059 138 N CA 0.563 53.666 53.050 0.089 0.000 0.701 138 N CB -1.263 37.269 38.487 0.075 0.000 0.899 138 N HN 0.461 nan 8.380 nan 0.000 0.548 139 F N -0.889 119.175 119.950 0.190 0.000 2.618 139 F HA 0.850 5.377 4.527 0.000 0.000 0.332 139 F C -0.548 175.457 175.800 0.340 0.000 1.061 139 F CA -1.228 56.901 58.000 0.213 0.000 0.974 139 F CB 1.220 40.321 39.000 0.168 0.000 1.310 139 F HN 0.028 nan 8.300 nan 0.000 0.491 140 Y N 1.183 121.718 120.300 0.391 0.000 2.474 140 Y HA 0.508 5.058 4.550 0.000 0.000 0.326 140 Y C -2.983 173.086 175.900 0.281 0.000 1.160 140 Y CA -2.187 56.099 58.100 0.311 0.000 1.056 140 Y CB 2.143 40.707 38.460 0.174 0.000 1.330 140 Y HN 0.516 nan 8.280 nan 0.000 0.447 141 P HA 0.183 nan 4.420 nan 0.000 0.277 141 P C 0.034 177.177 177.300 -0.262 0.000 1.276 141 P CA -0.226 62.294 63.100 -0.966 0.000 0.788 141 P CB 1.095 32.426 31.700 -0.615 0.000 1.114 142 K N -0.408 119.731 120.400 -0.435 0.000 2.155 142 K HA -0.084 4.236 4.320 0.000 0.000 0.203 142 K C -0.154 176.418 176.600 -0.047 0.000 1.052 142 K CA 0.881 56.911 56.287 -0.428 0.000 0.948 142 K CB -0.367 31.417 32.500 -1.193 0.000 0.728 142 K HN 0.338 nan 8.250 nan 0.000 0.448 143 D N 1.641 121.963 120.400 -0.130 0.000 2.422 143 D HA 0.019 4.659 4.640 0.000 0.000 0.263 143 D C -0.646 175.668 176.300 0.023 0.000 1.334 143 D CA 0.653 54.617 54.000 -0.061 0.000 1.105 143 D CB -0.158 40.585 40.800 -0.094 0.000 1.107 143 D HN 0.224 nan 8.370 nan 0.000 0.522 144 I N 1.943 122.570 120.570 0.095 0.000 2.608 144 I HA 0.234 4.404 4.170 0.000 0.000 0.295 144 I C -0.872 175.274 176.117 0.048 0.000 1.049 144 I CA -0.836 60.449 61.300 -0.024 0.000 1.063 144 I CB 1.519 39.305 38.000 -0.356 0.000 1.248 144 I HN -0.027 nan 8.210 nan 0.000 0.424 145 N N 5.992 124.681 118.700 -0.019 0.000 2.400 145 N HA 0.403 5.143 4.740 0.000 0.000 0.288 145 N C -1.126 174.346 175.510 -0.063 0.000 1.024 145 N CA -0.371 52.684 53.050 0.007 0.000 0.894 145 N CB 2.499 40.988 38.487 0.003 0.000 1.173 145 N HN 0.174 nan 8.380 nan 0.000 0.487 146 V N 2.000 121.882 119.914 -0.053 0.000 2.427 146 V HA 0.322 4.442 4.120 0.000 0.000 0.286 146 V C 0.383 176.407 176.094 -0.117 0.000 1.034 146 V CA -0.611 61.597 62.300 -0.152 0.000 0.893 146 V CB 1.438 33.148 31.823 -0.189 0.000 0.982 146 V HN 0.505 nan 8.190 nan 0.000 0.452 147 K N 3.996 124.278 120.400 -0.197 0.000 2.292 147 K HA 0.427 4.747 4.320 0.000 0.000 0.257 147 K C -1.678 174.781 176.600 -0.234 0.000 0.940 147 K CA -0.588 55.628 56.287 -0.118 0.000 0.811 147 K CB 1.303 33.755 32.500 -0.079 0.000 1.120 147 K HN 0.622 nan 8.250 nan 0.000 0.428 148 W N 3.450 124.732 121.300 -0.030 0.000 2.469 148 W HA 0.391 5.051 4.660 0.000 0.000 0.320 148 W C -0.244 176.238 176.519 -0.062 0.000 1.086 148 W CA -0.529 56.797 57.345 -0.032 0.000 1.211 148 W CB 1.491 30.947 29.460 -0.007 0.000 1.298 148 W HN 0.313 nan 8.180 nan 0.000 0.525 149 K N 3.779 124.271 120.400 0.153 0.000 2.378 149 K HA 0.610 4.930 4.320 0.000 0.000 0.252 149 K C -1.011 175.535 176.600 -0.091 0.000 0.931 149 K CA -0.732 55.556 56.287 0.002 0.000 0.794 149 K CB 2.080 34.544 32.500 -0.060 0.000 1.181 149 K HN 0.339 nan 8.250 nan 0.000 0.425 150 I N 2.540 122.974 120.570 -0.226 0.000 2.418 150 I HA 0.143 4.313 4.170 0.000 0.000 0.287 150 I C -0.561 175.301 176.117 -0.425 0.000 1.008 150 I CA -0.538 60.448 61.300 -0.523 0.000 1.104 150 I CB 1.788 39.415 38.000 -0.622 0.000 1.264 150 I HN 0.683 nan 8.210 nan 0.000 0.438 151 D N 5.125 125.276 120.400 -0.415 0.000 2.811 151 D HA -0.201 4.439 4.640 0.000 0.000 0.231 151 D C 1.131 177.341 176.300 -0.149 0.000 1.157 151 D CA 1.834 55.706 54.000 -0.213 0.000 0.716 151 D CB -0.908 39.842 40.800 -0.083 0.000 1.077 151 D HN 1.150 nan 8.370 nan 0.000 0.428 152 G N -1.825 106.880 108.800 -0.158 0.000 2.176 152 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 152 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 152 G C 0.354 175.200 174.900 -0.090 0.000 0.979 152 G CA 0.435 45.471 45.100 -0.107 0.000 0.641 152 G HN 0.581 nan 8.290 nan 0.000 0.530 153 S N 0.837 116.472 115.700 -0.107 0.000 2.454 153 S HA 0.557 5.027 4.470 0.000 0.000 0.306 153 S C -0.104 174.454 174.600 -0.071 0.000 1.100 153 S CA -0.684 57.467 58.200 -0.081 0.000 1.087 153 S CB 1.415 64.567 63.200 -0.081 0.000 1.019 153 S HN 0.415 nan 8.310 nan 0.000 0.480 154 E N 1.893 122.070 120.200 -0.038 0.000 2.413 154 E HA 0.275 4.625 4.350 0.000 0.000 0.263 154 E C 0.050 176.650 176.600 0.000 0.000 1.015 154 E CA 0.003 56.399 56.400 -0.007 0.000 0.916 154 E CB 0.278 29.978 29.700 -0.001 0.000 0.947 154 E HN 0.331 nan 8.360 nan 0.000 0.440 155 R N 1.762 122.287 120.500 0.041 0.000 2.502 155 R HA 0.187 4.527 4.340 0.000 0.000 0.298 155 R C -0.422 175.921 176.300 0.072 0.000 1.018 155 R CA -0.057 56.064 56.100 0.034 0.000 0.899 155 R CB 0.703 31.008 30.300 0.009 0.000 1.181 155 R HN 0.558 nan 8.270 nan 0.000 0.444 156 Q N 1.498 121.326 119.800 0.047 0.000 2.324 156 Q HA 0.264 4.604 4.340 0.000 0.000 0.207 156 Q C -0.168 175.855 176.000 0.038 0.000 0.928 156 Q CA 0.246 56.084 55.803 0.059 0.000 0.890 156 Q CB 0.378 29.145 28.738 0.048 0.000 1.001 156 Q HN 0.528 nan 8.270 nan 0.000 0.517 157 N N 0.284 118.993 118.700 0.014 0.000 2.530 157 N HA 0.223 4.963 4.740 0.000 0.000 0.273 157 N C 0.567 176.060 175.510 -0.029 0.000 1.173 157 N CA 1.102 54.152 53.050 0.000 0.000 0.967 157 N CB 1.265 39.752 38.487 0.001 0.000 1.109 157 N HN 0.404 nan 8.380 nan 0.000 0.453 158 G N -0.424 108.356 108.800 -0.033 0.000 2.141 158 G HA2 -0.226 3.734 3.960 0.000 0.000 0.231 158 G HA3 -0.226 3.734 3.960 0.000 0.000 0.231 158 G C -0.413 174.424 174.900 -0.106 0.000 0.984 158 G CA -0.106 44.954 45.100 -0.066 0.000 0.660 158 G HN 0.449 nan 8.290 nan 0.000 0.525 159 V N 1.424 121.297 119.914 -0.068 0.000 2.394 159 V HA 0.694 4.814 4.120 0.000 0.000 0.282 159 V C 0.513 176.611 176.094 0.007 0.000 1.031 159 V CA -0.561 61.703 62.300 -0.061 0.000 0.881 159 V CB 1.622 33.465 31.823 0.035 0.000 0.982 159 V HN 0.299 nan 8.190 nan 0.000 0.451 160 L N 5.242 126.465 121.223 0.001 0.000 2.341 160 L HA 0.570 4.910 4.340 0.000 0.000 0.278 160 L C -0.261 176.632 176.870 0.038 0.000 1.005 160 L CA -0.310 54.549 54.840 0.032 0.000 0.818 160 L CB 1.799 43.867 42.059 0.015 0.000 1.259 160 L HN 0.647 nan 8.230 nan 0.000 0.418 161 N N 1.176 119.904 118.700 0.046 0.000 2.321 161 N HA 0.574 5.314 4.740 0.000 0.000 0.299 161 N C -1.267 174.213 175.510 -0.050 0.000 1.048 161 N CA -0.483 52.519 53.050 -0.081 0.000 0.836 161 N CB 2.230 40.613 38.487 -0.174 0.000 1.269 161 N HN 0.393 nan 8.380 nan 0.000 0.486 162 S N 1.312 116.904 115.700 -0.180 0.000 2.547 162 S HA 0.492 4.962 4.470 0.000 0.000 0.281 162 S C -1.744 172.825 174.600 -0.052 0.000 1.118 162 S CA -0.657 57.562 58.200 0.031 0.000 0.947 162 S CB 0.830 64.078 63.200 0.079 0.000 1.053 162 S HN 0.482 nan 8.310 nan 0.000 0.482 163 W N 3.396 124.774 121.300 0.130 0.000 2.632 163 W HA 0.312 4.972 4.660 0.000 0.000 0.328 163 W C 0.615 177.210 176.519 0.126 0.000 1.044 163 W CA -0.731 56.704 57.345 0.149 0.000 1.225 163 W CB 1.779 31.312 29.460 0.123 0.000 1.396 163 W HN 0.809 nan 8.180 nan 0.000 0.499 164 T N -0.711 114.031 114.554 0.314 0.000 2.802 164 T HA 0.063 4.413 4.350 0.000 0.000 0.305 164 T C 0.180 175.045 174.700 0.275 0.000 1.053 164 T CA -0.428 61.802 62.100 0.217 0.000 1.058 164 T CB 1.156 70.095 68.868 0.118 0.000 0.988 164 T HN 0.190 nan 8.240 nan 0.000 0.539 165 D N 0.562 121.066 120.400 0.174 0.000 2.377 165 D HA 0.127 4.767 4.640 0.000 0.000 0.245 165 D C 0.411 176.746 176.300 0.058 0.000 1.196 165 D CA -0.256 53.842 54.000 0.163 0.000 0.962 165 D CB 0.482 41.332 40.800 0.084 0.000 1.127 165 D HN 0.707 nan 8.370 nan 0.000 0.471 166 Q N 0.630 120.404 119.800 -0.044 0.000 2.330 166 Q HA -0.031 4.309 4.340 0.000 0.000 0.279 166 Q C -0.706 175.140 176.000 -0.257 0.000 1.024 166 Q CA -0.019 55.513 55.803 -0.452 0.000 0.900 166 Q CB 0.527 29.007 28.738 -0.430 0.000 1.221 166 Q HN 0.273 nan 8.270 nan 0.000 0.396 167 D N 0.945 121.169 120.400 -0.294 0.000 2.417 167 D HA -0.027 4.613 4.640 0.000 0.000 0.250 167 D C 0.852 177.077 176.300 -0.125 0.000 1.166 167 D CA 0.454 54.356 54.000 -0.163 0.000 0.881 167 D CB 0.867 41.579 40.800 -0.145 0.000 1.164 167 D HN 0.580 nan 8.370 nan 0.000 0.467 168 S N 2.984 118.639 115.700 -0.075 0.000 2.453 168 S HA -0.105 4.365 4.470 0.000 0.000 0.231 168 S C 1.319 175.898 174.600 -0.035 0.000 1.005 168 S CA 0.671 58.844 58.200 -0.045 0.000 0.949 168 S CB 0.040 63.227 63.200 -0.021 0.000 0.774 168 S HN 0.463 nan 8.310 nan 0.000 0.510 169 K N 1.201 121.575 120.400 -0.043 0.000 2.214 169 K HA 0.093 4.413 4.320 0.000 0.000 0.201 169 K C 1.268 177.838 176.600 -0.050 0.000 1.049 169 K CA 1.102 57.369 56.287 -0.034 0.000 0.978 169 K CB 0.029 32.514 32.500 -0.025 0.000 0.842 169 K HN 0.549 nan 8.250 nan 0.000 0.474 170 D N -1.336 119.023 120.400 -0.070 0.000 2.469 170 D HA 0.085 4.725 4.640 0.000 0.000 0.213 170 D C -0.142 176.084 176.300 -0.123 0.000 1.135 170 D CA -0.029 53.923 54.000 -0.079 0.000 0.834 170 D CB 0.584 41.350 40.800 -0.056 0.000 1.009 170 D HN -0.097 nan 8.370 nan 0.000 0.507 171 S N -0.792 114.813 115.700 -0.157 0.000 3.382 171 S HA -0.190 4.280 4.470 0.000 0.000 0.293 171 S C 0.636 175.079 174.600 -0.262 0.000 1.262 171 S CA 1.079 59.144 58.200 -0.225 0.000 0.969 171 S CB -2.677 60.388 63.200 -0.225 0.000 1.136 171 S HN 0.857 nan 8.310 nan 0.000 0.635 172 T N -1.115 113.307 114.554 -0.220 0.000 2.824 172 T HA 0.700 5.050 4.350 0.000 0.000 0.277 172 T C -0.237 174.194 174.700 -0.449 0.000 0.975 172 T CA -0.454 61.539 62.100 -0.178 0.000 0.966 172 T CB 0.815 69.638 68.868 -0.074 0.000 1.054 172 T HN 0.201 nan 8.240 nan 0.000 0.533 173 Y N -0.845 119.259 120.300 -0.327 0.000 2.524 173 Y HA 0.632 5.182 4.550 0.000 0.000 0.344 173 Y C 0.434 175.922 175.900 -0.686 0.000 1.012 173 Y CA -0.911 56.919 58.100 -0.451 0.000 1.068 173 Y CB 2.631 40.785 38.460 -0.510 0.000 1.249 173 Y HN 0.746 nan 8.280 nan 0.000 0.468 174 S N 2.813 118.455 115.700 -0.096 0.000 2.568 174 S HA 0.727 5.197 4.470 0.000 0.000 0.293 174 S C -1.176 173.574 174.600 0.249 0.000 1.089 174 S CA -0.900 57.358 58.200 0.096 0.000 0.945 174 S CB 1.701 64.946 63.200 0.075 0.000 1.077 174 S HN 0.660 nan 8.310 nan 0.000 0.485 175 M N 1.751 121.554 119.600 0.339 0.000 2.501 175 M HA 0.666 5.146 4.480 0.000 0.000 0.293 175 M C -1.355 174.981 176.300 0.060 0.000 1.192 175 M CA -0.341 54.949 55.300 -0.017 0.000 0.886 175 M CB 2.107 34.550 32.600 -0.261 0.000 1.710 175 M HN 0.554 nan 8.290 nan 0.000 0.457 176 S N 1.955 117.647 115.700 -0.013 0.000 2.473 176 S HA 0.688 5.158 4.470 0.000 0.000 0.307 176 S C -1.335 173.257 174.600 -0.013 0.000 1.094 176 S CA -0.468 57.822 58.200 0.149 0.000 1.070 176 S CB 1.612 64.969 63.200 0.261 0.000 1.019 176 S HN 0.745 nan 8.310 nan 0.000 0.480 177 S N 3.040 118.776 115.700 0.060 0.000 2.561 177 S HA 0.670 5.140 4.470 0.000 0.000 0.303 177 S C -1.094 173.668 174.600 0.271 0.000 1.110 177 S CA -0.430 57.863 58.200 0.156 0.000 1.034 177 S CB 1.149 64.489 63.200 0.234 0.000 1.010 177 S HN 0.733 nan 8.310 nan 0.000 0.482 178 T N 5.029 119.653 114.554 0.117 0.000 2.786 178 T HA 0.449 4.799 4.350 0.000 0.000 0.283 178 T C -0.834 173.704 174.700 -0.270 0.000 0.992 178 T CA -0.420 61.651 62.100 -0.048 0.000 0.954 178 T CB 1.059 69.886 68.868 -0.068 0.000 0.934 178 T HN 0.560 nan 8.240 nan 0.000 0.440 179 L N 3.895 124.714 121.223 -0.675 0.000 2.272 179 L HA 0.610 4.950 4.340 0.000 0.000 0.289 179 L C -0.342 176.267 176.870 -0.435 0.000 1.032 179 L CA 0.214 54.589 54.840 -0.775 0.000 0.810 179 L CB 0.990 42.155 42.059 -1.489 0.000 1.205 179 L HN 0.551 nan 8.230 nan 0.000 0.422 180 T N 6.697 121.090 114.554 -0.268 0.000 2.770 180 T HA 0.605 4.955 4.350 0.000 0.000 0.283 180 T C -0.162 174.466 174.700 -0.121 0.000 0.988 180 T CA -0.319 61.674 62.100 -0.178 0.000 0.957 180 T CB 0.686 69.477 68.868 -0.127 0.000 0.930 180 T HN 0.467 nan 8.240 nan 0.000 0.443 181 L N 2.079 123.247 121.223 -0.093 0.000 2.279 181 L HA 0.650 4.990 4.340 0.000 0.000 0.262 181 L C 0.981 177.845 176.870 -0.010 0.000 1.019 181 L CA -1.356 53.475 54.840 -0.015 0.000 0.823 181 L CB 1.752 43.855 42.059 0.075 0.000 1.358 181 L HN 0.617 nan 8.230 nan 0.000 0.432 182 T N -2.876 111.696 114.554 0.031 0.000 2.899 182 T HA 0.084 4.435 4.350 0.000 0.000 0.295 182 T C 0.924 175.667 174.700 0.072 0.000 1.033 182 T CA -0.611 61.508 62.100 0.031 0.000 1.084 182 T CB 1.366 70.257 68.868 0.038 0.000 0.979 182 T HN 0.653 nan 8.240 nan 0.000 0.532 183 K N 1.164 121.596 120.400 0.052 0.000 2.074 183 K HA -0.223 4.097 4.320 0.000 0.000 0.209 183 K C 1.216 177.906 176.600 0.150 0.000 1.048 183 K CA 2.200 58.550 56.287 0.106 0.000 0.926 183 K CB -0.775 31.761 32.500 0.059 0.000 0.713 183 K HN 0.704 nan 8.250 nan 0.000 0.444 184 D N 0.868 121.325 120.400 0.094 0.000 2.116 184 D HA -0.191 4.449 4.640 0.000 0.000 0.193 184 D C 1.922 178.284 176.300 0.103 0.000 0.998 184 D CA 1.226 55.274 54.000 0.079 0.000 0.836 184 D CB -0.213 40.617 40.800 0.049 0.000 0.951 184 D HN 0.483 nan 8.370 nan 0.000 0.449 185 E N -0.804 119.477 120.200 0.135 0.000 2.106 185 E HA -0.188 4.162 4.350 0.000 0.000 0.192 185 E C 2.077 178.864 176.600 0.311 0.000 0.984 185 E CA 0.379 56.892 56.400 0.189 0.000 0.806 185 E CB -0.110 29.699 29.700 0.180 0.000 0.750 185 E HN 0.288 nan 8.360 nan 0.000 0.458 186 Y N 1.916 122.318 120.300 0.169 0.000 2.151 186 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 186 Y C 1.544 177.587 175.900 0.238 0.000 1.166 186 Y CA 2.025 60.252 58.100 0.212 0.000 1.163 186 Y CB 0.035 38.518 38.460 0.038 0.000 0.974 186 Y HN 0.052 nan 8.280 nan 0.000 0.511 187 E N -0.397 119.856 120.200 0.088 0.000 2.502 187 E HA -0.016 4.334 4.350 0.000 0.000 0.194 187 E C 1.730 178.292 176.600 -0.064 0.000 1.062 187 E CA -0.045 56.335 56.400 -0.034 0.000 0.867 187 E CB 0.016 29.740 29.700 0.039 0.000 0.888 187 E HN 0.510 nan 8.360 nan 0.000 0.510 188 R N 0.388 120.835 120.500 -0.089 0.000 2.299 188 R HA 0.070 4.410 4.340 0.000 0.000 0.197 188 R C 0.554 176.526 176.300 -0.547 0.000 0.971 188 R CA 0.549 56.469 56.100 -0.300 0.000 1.030 188 R CB 0.252 30.321 30.300 -0.384 0.000 0.932 188 R HN 0.216 nan 8.270 nan 0.000 0.477 189 H N -1.850 117.193 119.070 -0.045 0.000 2.855 189 H HA 0.166 4.722 4.556 0.000 0.000 0.363 189 H C 0.058 175.332 175.328 -0.090 0.000 1.185 189 H CA -0.676 55.314 56.048 -0.098 0.000 1.174 189 H CB 1.931 31.584 29.762 -0.181 0.000 1.857 189 H HN -0.154 nan 8.280 nan 0.000 0.565 190 N N -0.230 118.468 118.700 -0.002 0.000 2.557 190 N HA -0.065 4.675 4.740 0.000 0.000 0.217 190 N C -0.306 175.196 175.510 -0.013 0.000 1.062 190 N CA 0.326 53.379 53.050 0.005 0.000 0.863 190 N CB 0.664 39.145 38.487 -0.010 0.000 1.390 190 N HN 0.470 nan 8.380 nan 0.000 0.445 191 S N -0.713 114.862 115.700 -0.209 0.000 2.509 191 S HA 0.534 5.004 4.470 0.000 0.000 0.297 191 S C -1.323 172.905 174.600 -0.620 0.000 1.118 191 S CA -0.596 57.445 58.200 -0.265 0.000 1.074 191 S CB 1.119 64.209 63.200 -0.184 0.000 1.038 191 S HN 0.161 nan 8.310 nan 0.000 0.498 192 Y N 0.558 120.570 120.300 -0.481 0.000 2.373 192 Y HA 0.548 5.098 4.550 0.000 0.000 0.336 192 Y C 0.163 175.868 175.900 -0.325 0.000 0.979 192 Y CA -0.571 57.274 58.100 -0.426 0.000 1.080 192 Y CB 2.636 40.691 38.460 -0.676 0.000 1.190 192 Y HN 0.756 nan 8.280 nan 0.000 0.446 193 T N 2.769 117.315 114.554 -0.013 0.000 2.861 193 T HA 0.512 4.862 4.350 0.000 0.000 0.287 193 T C -0.974 173.615 174.700 -0.185 0.000 1.003 193 T CA -0.695 61.354 62.100 -0.084 0.000 0.977 193 T CB 0.643 69.444 68.868 -0.113 0.000 0.996 193 T HN 0.755 nan 8.240 nan 0.000 0.448 194 c N 2.276 120.627 118.600 -0.415 0.000 2.379 194 c HA 0.823 5.393 4.570 0.000 0.000 0.323 194 c C -0.463 173.354 174.090 -0.454 0.000 1.262 194 c CA -0.867 54.980 56.329 -0.804 0.000 1.581 194 c CB 0.372 42.097 42.510 -1.308 0.000 2.221 194 c HN 0.904 nan 8.230 nan 0.000 0.497 195 E N 2.170 122.126 120.200 -0.408 0.000 2.199 195 E HA 0.596 4.946 4.350 0.000 0.000 0.265 195 E C -0.658 175.795 176.600 -0.245 0.000 0.882 195 E CA -0.405 55.844 56.400 -0.252 0.000 0.759 195 E CB 2.208 31.801 29.700 -0.178 0.000 1.148 195 E HN 0.955 nan 8.360 nan 0.000 0.412 196 A N 2.672 125.370 122.820 -0.203 0.000 2.260 196 A HA 0.512 4.832 4.320 0.000 0.000 0.314 196 A C -0.301 177.194 177.584 -0.149 0.000 1.257 196 A CA -0.385 51.532 52.037 -0.199 0.000 0.871 196 A CB 1.324 20.198 19.000 -0.211 0.000 1.166 196 A HN 0.419 nan 8.150 nan 0.000 0.522 197 T N 1.137 115.611 114.554 -0.134 0.000 2.921 197 T HA 0.603 4.953 4.350 0.000 0.000 0.297 197 T C -0.011 174.640 174.700 -0.082 0.000 1.013 197 T CA 0.316 62.361 62.100 -0.093 0.000 0.990 197 T CB 0.209 69.034 68.868 -0.071 0.000 1.023 197 T HN 1.243 nan 8.240 nan 0.000 0.447 198 H N 1.935 120.968 119.070 -0.062 0.000 2.732 198 H HA 0.593 5.149 4.556 0.000 0.000 0.351 198 H C 1.403 176.714 175.328 -0.028 0.000 1.090 198 H CA 0.174 56.199 56.048 -0.040 0.000 1.431 198 H CB 0.322 30.075 29.762 -0.016 0.000 1.447 198 H HN 0.957 nan 8.280 nan 0.000 0.582 199 K N 1.139 121.525 120.400 -0.023 0.000 2.283 199 K HA 0.050 4.370 4.320 0.000 0.000 0.202 199 K C 2.010 178.602 176.600 -0.013 0.000 1.048 199 K CA 1.914 58.190 56.287 -0.018 0.000 0.948 199 K CB -1.122 31.367 32.500 -0.018 0.000 0.742 199 K HN 1.226 nan 8.250 nan 0.000 0.458 200 T N -0.486 114.062 114.554 -0.010 0.000 3.223 200 T HA 0.448 4.798 4.350 0.000 0.000 0.259 200 T C 0.455 175.153 174.700 -0.002 0.000 1.015 200 T CA 0.507 62.604 62.100 -0.004 0.000 0.908 200 T CB -0.113 68.756 68.868 0.002 0.000 1.054 200 T HN 0.322 nan 8.240 nan 0.000 0.567 201 S N -1.179 114.516 115.700 -0.007 0.000 2.541 201 S HA 0.520 4.990 4.470 0.000 0.000 0.280 201 S C 0.960 175.552 174.600 -0.014 0.000 1.112 201 S CA -0.257 57.938 58.200 -0.008 0.000 0.925 201 S CB 1.611 64.807 63.200 -0.007 0.000 1.067 201 S HN 0.098 nan 8.310 nan 0.000 0.479 202 T N 2.182 116.729 114.554 -0.012 0.000 3.043 202 T HA 0.154 4.505 4.350 0.000 0.000 0.263 202 T C 0.324 175.012 174.700 -0.021 0.000 1.094 202 T CA 0.682 62.773 62.100 -0.016 0.000 1.127 202 T CB 0.018 68.879 68.868 -0.012 0.000 0.905 202 T HN 0.469 nan 8.240 nan 0.000 0.490 203 S N 3.430 119.118 115.700 -0.020 0.000 2.415 203 S HA 0.368 4.838 4.470 0.000 0.000 0.313 203 S C -2.134 172.447 174.600 -0.033 0.000 1.067 203 S CA -1.145 57.041 58.200 -0.023 0.000 1.099 203 S CB 1.072 64.263 63.200 -0.015 0.000 0.991 203 S HN 0.350 nan 8.310 nan 0.000 0.491 204 P HA 0.450 nan 4.420 nan 0.000 0.277 204 P C -0.818 176.446 177.300 -0.059 0.000 1.271 204 P CA -0.633 62.430 63.100 -0.061 0.000 0.795 204 P CB 0.782 32.438 31.700 -0.073 0.000 1.101 205 I N 0.255 120.779 120.570 -0.076 0.000 2.389 205 I HA 0.297 4.467 4.170 0.000 0.000 0.288 205 I C 0.120 176.179 176.117 -0.096 0.000 0.999 205 I CA -0.963 60.295 61.300 -0.070 0.000 1.129 205 I CB 1.899 39.863 38.000 -0.060 0.000 1.288 205 I HN 0.111 nan 8.210 nan 0.000 0.444 206 V N 3.598 123.462 119.914 -0.084 0.000 2.680 206 V HA 0.736 4.856 4.120 0.000 0.000 0.309 206 V C -0.775 175.265 176.094 -0.089 0.000 1.052 206 V CA -0.533 61.705 62.300 -0.104 0.000 0.908 206 V CB 1.943 33.711 31.823 -0.092 0.000 1.001 206 V HN 0.546 nan 8.190 nan 0.000 0.431 207 K N 2.882 123.216 120.400 -0.110 0.000 2.464 207 K HA 0.775 5.095 4.320 0.000 0.000 0.253 207 K C -0.666 175.898 176.600 -0.060 0.000 0.933 207 K CA -0.202 56.041 56.287 -0.074 0.000 0.801 207 K CB 2.253 34.704 32.500 -0.082 0.000 1.271 207 K HN 1.207 nan 8.250 nan 0.000 0.430 208 S N 0.866 116.561 115.700 -0.009 0.000 2.651 208 S HA 0.871 5.341 4.470 0.000 0.000 0.279 208 S C -0.799 173.878 174.600 0.128 0.000 1.148 208 S CA -0.831 57.365 58.200 -0.006 0.000 0.837 208 S CB 1.417 64.580 63.200 -0.063 0.000 1.138 208 S HN 0.487 nan 8.310 nan 0.000 0.478 209 F N -1.234 118.772 119.950 0.094 0.000 2.685 209 F HA 0.728 5.255 4.527 0.000 0.000 0.315 209 F C -1.304 174.581 175.800 0.142 0.000 1.126 209 F CA -1.067 56.989 58.000 0.093 0.000 0.950 209 F CB 1.019 40.072 39.000 0.087 0.000 1.360 209 F HN 0.579 nan 8.300 nan 0.000 0.469 210 N N 0.962 119.872 118.700 0.351 0.000 2.269 210 N HA 0.369 5.109 4.740 0.000 0.000 0.304 210 N C 0.033 175.764 175.510 0.368 0.000 1.072 210 N CA -0.784 52.412 53.050 0.244 0.000 0.802 210 N CB 2.755 41.316 38.487 0.125 0.000 1.348 210 N HN 0.658 nan 8.380 nan 0.000 0.484 211 R N 0.635 121.305 120.500 0.283 0.000 2.189 211 R HA -0.051 4.289 4.340 0.000 0.000 0.218 211 R C 1.359 177.736 176.300 0.129 0.000 1.074 211 R CA 0.946 57.176 56.100 0.217 0.000 0.991 211 R CB -0.001 30.353 30.300 0.090 0.000 0.883 211 R HN 0.596 nan 8.270 nan 0.000 0.457 212 N N 0.994 119.755 118.700 0.101 0.000 2.356 212 N HA -0.082 4.658 4.740 0.000 0.000 0.178 212 N C -0.028 175.519 175.510 0.062 0.000 1.075 212 N CA 0.383 53.471 53.050 0.064 0.000 0.889 212 N CB 0.462 38.974 38.487 0.041 0.000 0.999 212 N HN 0.364 nan 8.380 nan 0.000 0.464 213 E N -0.966 119.282 120.200 0.080 0.000 2.412 213 E HA 0.371 4.721 4.350 0.000 0.000 0.279 213 E C -1.009 175.640 176.600 0.082 0.000 0.984 213 E CA -0.983 55.457 56.400 0.067 0.000 0.788 213 E CB 0.992 30.722 29.700 0.050 0.000 1.277 213 E HN -0.059 nan 8.360 nan 0.000 0.455 214 C N 0.000 119.337 119.300 0.062 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.053 59.018 0.059 0.000 1.963 214 C CB 0.000 27.764 27.740 0.039 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568