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 1sqt_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RHGGSVTYVc GGSLMSPcWV ISATHcFIDY DATA SEQUENCE PKKEDYIVYL GRSRLNSNTQ GEMKFEVENL ILHKDYSADT LAHHNDIALL DATA SEQUENCE KIRSKEGRcA QPSRTIQTIC LPSMYNDPQF GTScEITGFG KENSTDYLYP DATA SEQUENCE EQLKMTVVKL ISHREcQQPH YYGSEVTTKM LcAADPQWKT DScQGDSGGP DATA SEQUENCE LVcSLQGRMT LTGIVSWGRG cALKDKPGVY TRVSHFLPWI RSHT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.057 176.117 -0.100 0.000 1.063 1 I CA 0.000 61.237 61.300 -0.105 0.000 1.566 1 I CB 0.000 37.908 38.000 -0.154 0.000 1.214 2 I N 4.536 125.070 120.570 -0.060 0.000 2.395 2 I HA 0.513 4.677 4.170 -0.009 0.000 0.289 2 I C 1.334 177.410 176.117 -0.069 0.000 1.023 2 I CA 0.749 62.021 61.300 -0.047 0.000 1.350 2 I CB 0.449 38.447 38.000 -0.003 0.000 1.409 2 I HN 0.888 nan 8.210 nan 0.000 0.507 3 G N 4.886 113.631 108.800 -0.091 0.000 2.566 3 G HA2 0.035 3.990 3.960 -0.009 0.000 0.280 3 G HA3 0.035 3.990 3.960 -0.009 0.000 0.280 3 G C 0.478 175.282 174.900 -0.159 0.000 1.225 3 G CA 0.340 45.376 45.100 -0.108 0.000 0.966 3 G HN 1.683 nan 8.290 nan 0.000 0.560 4 G N -1.045 107.676 108.800 -0.133 0.000 2.569 4 G HA2 0.256 4.211 3.960 -0.009 0.000 0.259 4 G HA3 0.256 4.211 3.960 -0.009 0.000 0.259 4 G C -0.151 174.628 174.900 -0.202 0.000 1.263 4 G CA 1.530 46.538 45.100 -0.153 0.000 0.928 4 G HN 2.083 nan 8.290 nan 0.000 0.572 5 E N -1.269 118.795 120.200 -0.227 0.000 2.356 5 E HA 0.616 4.961 4.350 -0.009 0.000 0.275 5 E C -0.925 175.518 176.600 -0.261 0.000 0.904 5 E CA -1.023 55.248 56.400 -0.215 0.000 0.757 5 E CB 1.568 31.210 29.700 -0.097 0.000 1.232 5 E HN 0.375 nan 8.360 nan 0.000 0.442 6 F N 0.971 120.874 119.950 -0.077 0.000 2.496 6 F HA 0.291 4.812 4.527 -0.009 0.000 0.344 6 F C 1.117 176.854 175.800 -0.105 0.000 1.155 6 F CA 0.768 58.711 58.000 -0.095 0.000 1.302 6 F CB 1.351 40.310 39.000 -0.067 0.000 1.159 6 F HN 0.382 nan 8.300 nan 0.000 0.595 7 T N -0.037 114.560 114.554 0.071 0.000 2.681 7 T HA 0.613 4.957 4.350 -0.009 0.000 0.296 7 T C -0.833 173.837 174.700 -0.049 0.000 1.157 7 T CA -0.425 61.657 62.100 -0.030 0.000 1.025 7 T CB 1.481 70.284 68.868 -0.108 0.000 1.441 7 T HN 0.773 nan 8.240 nan 0.000 0.504 8 T N -0.447 114.062 114.554 -0.074 0.000 2.901 8 T HA 0.529 4.873 4.350 -0.009 0.000 0.293 8 T C 0.910 175.554 174.700 -0.092 0.000 1.084 8 T CA -0.651 61.411 62.100 -0.063 0.000 1.008 8 T CB 1.220 70.069 68.868 -0.032 0.000 1.170 8 T HN 0.378 nan 8.240 nan 0.000 0.509 9 I N 1.374 121.911 120.570 -0.055 0.000 2.700 9 I HA -0.061 4.104 4.170 -0.009 0.000 0.261 9 I C 2.349 178.411 176.117 -0.092 0.000 1.219 9 I CA 1.462 62.724 61.300 -0.064 0.000 1.463 9 I CB -0.542 37.479 38.000 0.035 0.000 1.092 9 I HN 0.903 nan 8.210 nan 0.000 0.452 10 E N -0.828 119.335 120.200 -0.062 0.000 2.268 10 E HA -0.210 4.135 4.350 -0.009 0.000 0.195 10 E C 1.457 178.001 176.600 -0.094 0.000 0.995 10 E CA 1.508 57.874 56.400 -0.057 0.000 0.836 10 E CB -0.696 28.990 29.700 -0.024 0.000 0.763 10 E HN 0.611 nan 8.360 nan 0.000 0.491 11 N N 0.091 118.717 118.700 -0.124 0.000 2.422 11 N HA -0.005 4.729 4.740 -0.009 0.000 0.181 11 N C 0.129 175.463 175.510 -0.293 0.000 1.080 11 N CA 0.262 53.226 53.050 -0.144 0.000 0.893 11 N CB 0.422 38.844 38.487 -0.107 0.000 0.973 11 N HN 0.056 nan 8.380 nan 0.000 0.456 12 Q N -0.164 119.378 119.800 -0.430 0.000 2.563 12 Q HA 0.159 4.494 4.340 -0.009 0.000 0.367 12 Q C -2.160 173.329 176.000 -0.852 0.000 0.845 12 Q CA -1.063 54.274 55.803 -0.777 0.000 1.077 12 Q CB 1.163 29.602 28.738 -0.497 0.000 1.409 12 Q HN 0.310 nan 8.270 nan 0.000 0.396 13 P HA -0.088 nan 4.420 nan 0.000 0.233 13 P C 0.709 177.964 177.300 -0.075 0.000 1.167 13 P CA 0.588 63.535 63.100 -0.255 0.000 0.770 13 P CB -0.146 31.505 31.700 -0.081 0.000 0.837 14 W N -1.695 119.690 121.300 0.142 0.000 3.180 14 W HA 0.285 4.940 4.660 -0.008 0.000 0.254 14 W C 0.319 176.942 176.519 0.174 0.000 1.318 14 W CA -0.954 56.470 57.345 0.132 0.000 1.608 14 W CB -1.504 28.020 29.460 0.108 0.000 1.124 14 W HN -0.263 nan 8.180 nan 0.000 0.694 15 F N 3.072 122.930 119.950 -0.153 0.000 2.467 15 F HA 0.533 5.054 4.527 -0.009 0.000 0.362 15 F C 0.294 176.177 175.800 0.138 0.000 1.090 15 F CA -1.554 56.462 58.000 0.027 0.000 1.202 15 F CB 0.502 39.445 39.000 -0.094 0.000 1.113 15 F HN -0.015 nan 8.300 nan 0.000 0.541 16 A N 5.549 128.046 122.820 -0.538 0.000 2.276 16 A HA 0.751 5.066 4.320 -0.009 0.000 0.316 16 A C -0.645 176.575 177.584 -0.607 0.000 1.229 16 A CA -0.332 51.490 52.037 -0.358 0.000 0.851 16 A CB 0.256 19.169 19.000 -0.145 0.000 1.165 16 A HN 1.115 nan 8.150 nan 0.000 0.513 17 A N 3.658 126.434 122.820 -0.073 0.000 2.294 17 A HA 0.621 4.935 4.320 -0.009 0.000 0.316 17 A C -0.252 177.467 177.584 0.226 0.000 1.359 17 A CA -0.274 51.909 52.037 0.244 0.000 0.956 17 A CB -0.325 19.033 19.000 0.597 0.000 1.155 17 A HN 0.732 nan 8.150 nan 0.000 0.544 18 I N 2.717 123.234 120.570 -0.089 0.000 2.359 18 I HA 0.444 4.609 4.170 -0.009 0.000 0.294 18 I C -0.866 175.071 176.117 -0.299 0.000 0.987 18 I CA -0.431 60.848 61.300 -0.035 0.000 1.225 18 I CB 1.054 39.063 38.000 0.014 0.000 1.366 18 I HN 0.618 nan 8.210 nan 0.000 0.466 19 Y N 4.278 124.642 120.300 0.106 0.000 2.602 19 Y HA 0.651 5.195 4.550 -0.010 0.000 0.342 19 Y C -0.160 175.805 175.900 0.107 0.000 1.029 19 Y CA -1.016 57.147 58.100 0.106 0.000 1.080 19 Y CB 1.812 40.386 38.460 0.189 0.000 1.284 19 Y HN 0.423 nan 8.280 nan 0.000 0.485 20 R N 1.168 121.780 120.500 0.187 0.000 2.561 20 R HA 0.572 4.907 4.340 -0.009 0.000 0.297 20 R C -1.288 174.942 176.300 -0.116 0.000 0.969 20 R CA -0.901 55.118 56.100 -0.135 0.000 0.879 20 R CB 1.120 31.202 30.300 -0.363 0.000 1.178 20 R HN 0.740 nan 8.270 nan 0.000 0.445 21 R N 2.057 122.450 120.500 -0.177 0.000 2.340 21 R HA 0.216 4.551 4.340 -0.009 0.000 0.300 21 R C -0.070 176.108 176.300 -0.203 0.000 1.069 21 R CA -0.127 55.927 56.100 -0.076 0.000 0.984 21 R CB 0.741 30.998 30.300 -0.072 0.000 1.003 21 R HN 0.658 nan 8.270 nan 0.000 0.459 22 H N 0.790 119.809 119.070 -0.084 0.000 4.129 22 H HA 0.279 4.830 4.556 -0.009 0.000 0.183 22 H C 1.542 176.839 175.328 -0.052 0.000 1.373 22 H CA 0.651 56.649 56.048 -0.084 0.000 1.568 22 H CB -0.410 29.310 29.762 -0.069 0.000 1.594 22 H HN 0.740 nan 8.280 nan 0.000 0.439 23 G N -0.575 108.244 108.800 0.032 0.000 2.262 23 G HA2 -0.260 3.695 3.960 -0.009 0.000 0.269 23 G HA3 -0.260 3.695 3.960 -0.009 0.000 0.269 23 G C 1.362 176.272 174.900 0.017 0.000 0.984 23 G CA 1.720 46.833 45.100 0.021 0.000 0.649 23 G HN 1.433 nan 8.290 nan 0.000 0.548 24 G N -1.915 106.902 108.800 0.028 0.000 2.195 24 G HA2 0.091 4.045 3.960 -0.009 0.000 0.224 24 G HA3 0.091 4.045 3.960 -0.009 0.000 0.224 24 G C 0.673 175.589 174.900 0.026 0.000 0.990 24 G CA 1.236 46.348 45.100 0.020 0.000 0.639 24 G HN 2.366 nan 8.290 nan 0.000 0.514 25 S N -0.367 115.350 115.700 0.029 0.000 2.580 25 S HA 0.720 5.184 4.470 -0.009 0.000 0.274 25 S C -0.029 174.630 174.600 0.098 0.000 1.329 25 S CA -0.114 58.088 58.200 0.003 0.000 1.036 25 S CB 2.499 65.642 63.200 -0.097 0.000 0.919 25 S HN 1.079 nan 8.310 nan 0.000 0.515 26 V N 2.759 122.725 119.914 0.086 0.000 2.604 26 V HA 0.754 4.868 4.120 -0.009 0.000 0.305 26 V C 0.214 176.429 176.094 0.201 0.000 1.043 26 V CA -0.410 61.996 62.300 0.177 0.000 0.888 26 V CB 1.910 33.788 31.823 0.091 0.000 0.995 26 V HN 1.229 nan 8.190 nan 0.000 0.429 27 T N 1.059 115.810 114.554 0.328 0.000 2.906 27 T HA 0.603 4.947 4.350 -0.009 0.000 0.295 27 T C -0.892 174.046 174.700 0.396 0.000 1.075 27 T CA -0.671 61.615 62.100 0.309 0.000 1.005 27 T CB 1.549 70.525 68.868 0.180 0.000 1.136 27 T HN 0.447 nan 8.240 nan 0.000 0.498 28 Y N 1.335 121.728 120.300 0.154 0.000 2.411 28 Y HA 0.433 4.978 4.550 -0.009 0.000 0.333 28 Y C 0.678 176.599 175.900 0.036 0.000 1.186 28 Y CA 0.191 58.236 58.100 -0.091 0.000 1.381 28 Y CB 0.737 39.128 38.460 -0.115 0.000 1.273 28 Y HN 0.508 nan 8.280 nan 0.000 0.546 29 V N 3.113 122.636 119.914 -0.652 0.000 2.870 29 V HA 0.119 4.234 4.120 -0.009 0.000 0.232 29 V C -0.128 175.716 176.094 -0.416 0.000 1.161 29 V CA 0.337 62.441 62.300 -0.326 0.000 1.204 29 V CB 0.644 32.401 31.823 -0.110 0.000 1.003 29 V HN 0.829 nan 8.190 nan 0.000 0.499 30 c N -1.147 117.051 118.600 -0.670 0.000 3.307 30 c HA 0.655 5.220 4.570 -0.009 0.000 0.333 30 c C 0.554 174.525 174.090 -0.198 0.000 1.291 30 c CA -0.694 55.450 56.329 -0.307 0.000 1.273 30 c CB 0.891 43.218 42.510 -0.305 0.000 1.580 30 c HN 0.596 nan 8.230 nan 0.000 0.481 31 G N 0.176 109.037 108.800 0.101 0.000 2.557 31 G HA2 0.749 4.704 3.960 -0.009 0.000 0.292 31 G HA3 0.749 4.704 3.960 -0.009 0.000 0.292 31 G C -0.052 174.824 174.900 -0.040 0.000 1.237 31 G CA 0.370 45.508 45.100 0.063 0.000 0.978 31 G HN 1.468 nan 8.290 nan 0.000 0.498 32 G N -2.044 106.663 108.800 -0.154 0.000 2.550 32 G HA2 0.535 4.490 3.960 -0.009 0.000 0.293 32 G HA3 0.535 4.490 3.960 -0.009 0.000 0.293 32 G C -1.396 173.519 174.900 0.025 0.000 1.402 32 G CA -0.283 44.804 45.100 -0.021 0.000 0.784 32 G HN 0.904 nan 8.290 nan 0.000 0.482 33 S N -0.750 115.016 115.700 0.110 0.000 2.547 33 S HA 0.508 4.973 4.470 -0.009 0.000 0.281 33 S C -1.001 173.691 174.600 0.154 0.000 1.118 33 S CA -0.497 57.828 58.200 0.207 0.000 0.947 33 S CB 1.769 65.099 63.200 0.216 0.000 1.053 33 S HN 0.805 nan 8.310 nan 0.000 0.482 34 L N 3.504 124.845 121.223 0.196 0.000 2.325 34 L HA 0.420 4.754 4.340 -0.009 0.000 0.284 34 L C 0.655 177.601 176.870 0.128 0.000 1.089 34 L CA 0.235 55.156 54.840 0.135 0.000 0.836 34 L CB 0.461 42.599 42.059 0.131 0.000 1.184 34 L HN 0.809 nan 8.230 nan 0.000 0.444 35 M N 2.455 122.120 119.600 0.107 0.000 2.466 35 M HA 0.215 4.689 4.480 -0.009 0.000 0.265 35 M C 0.282 176.632 176.300 0.084 0.000 1.122 35 M CA 0.606 55.956 55.300 0.083 0.000 1.157 35 M CB 0.178 32.829 32.600 0.084 0.000 1.352 35 M HN 0.787 nan 8.290 nan 0.000 0.464 36 S N -2.946 112.826 115.700 0.120 0.000 2.588 36 S HA 0.493 4.957 4.470 -0.009 0.000 0.269 36 S C -2.555 172.106 174.600 0.101 0.000 1.157 36 S CA -1.154 57.117 58.200 0.117 0.000 0.824 36 S CB 0.692 63.984 63.200 0.152 0.000 1.126 36 S HN -0.157 nan 8.310 nan 0.000 0.464 37 P HA -0.030 nan 4.420 nan 0.000 0.217 37 P C 0.737 177.992 177.300 -0.076 0.000 1.151 37 P CA 1.344 64.451 63.100 0.012 0.000 0.849 37 P CB -0.132 31.588 31.700 0.034 0.000 0.787 38 c N -4.795 113.773 118.600 -0.054 0.000 2.906 38 c HA 0.231 4.796 4.570 -0.009 0.000 0.274 38 c C 0.268 174.055 174.090 -0.505 0.000 1.257 38 c CA -0.540 55.621 56.329 -0.279 0.000 1.695 38 c CB -1.582 40.746 42.510 -0.304 0.000 1.958 38 c HN 0.219 nan 8.230 nan 0.000 0.619 39 W N -0.180 121.053 121.300 -0.112 0.000 2.900 39 W HA 0.590 5.246 4.660 -0.006 0.000 0.336 39 W C -0.950 175.518 176.519 -0.085 0.000 1.064 39 W CA -0.461 56.828 57.345 -0.094 0.000 1.237 39 W CB 1.069 30.491 29.460 -0.063 0.000 1.391 39 W HN -0.350 nan 8.180 nan 0.000 0.468 40 V N 5.427 125.416 119.914 0.126 0.000 2.513 40 V HA 0.477 4.591 4.120 -0.009 0.000 0.299 40 V C -0.282 175.884 176.094 0.120 0.000 1.035 40 V CA -1.046 61.297 62.300 0.072 0.000 0.889 40 V CB 1.749 33.553 31.823 -0.031 0.000 0.988 40 V HN 0.521 nan 8.190 nan 0.000 0.440 41 I N 3.113 123.752 120.570 0.115 0.000 2.493 41 I HA 0.694 4.859 4.170 -0.009 0.000 0.298 41 I C 0.124 176.302 176.117 0.102 0.000 0.998 41 I CA 0.444 61.817 61.300 0.122 0.000 1.137 41 I CB 2.019 40.094 38.000 0.125 0.000 1.310 41 I HN 0.783 nan 8.210 nan 0.000 0.445 42 S N 4.160 119.923 115.700 0.106 0.000 3.121 42 S HA 0.821 5.285 4.470 -0.009 0.000 0.324 42 S C -1.368 173.262 174.600 0.050 0.000 1.192 42 S CA -0.295 57.964 58.200 0.098 0.000 0.937 42 S CB 1.427 64.743 63.200 0.193 0.000 1.336 42 S HN 0.721 nan 8.310 nan 0.000 0.664 43 A N 0.883 123.684 122.820 -0.031 0.000 2.304 43 A HA 0.589 4.903 4.320 -0.009 0.000 0.323 43 A C 0.790 178.272 177.584 -0.171 0.000 1.195 43 A CA -0.213 51.741 52.037 -0.138 0.000 0.826 43 A CB 0.657 19.488 19.000 -0.282 0.000 1.184 43 A HN 0.701 nan 8.150 nan 0.000 0.496 44 T N 1.103 115.568 114.554 -0.148 0.000 2.803 44 T HA -0.176 4.168 4.350 -0.009 0.000 0.269 44 T C 1.698 176.139 174.700 -0.431 0.000 1.052 44 T CA 2.062 64.021 62.100 -0.235 0.000 1.136 44 T CB -0.535 68.081 68.868 -0.421 0.000 0.864 44 T HN 0.899 nan 8.240 nan 0.000 0.467 45 H N -0.625 118.180 119.070 -0.441 0.000 2.518 45 H HA -0.043 4.507 4.556 -0.009 0.000 0.292 45 H C 1.736 176.911 175.328 -0.255 0.000 1.068 45 H CA 1.087 56.985 56.048 -0.250 0.000 1.275 45 H CB -0.746 29.079 29.762 0.105 0.000 1.375 45 H HN 0.386 nan 8.280 nan 0.000 0.563 46 c N 0.131 118.303 118.600 -0.714 0.000 2.481 46 c HA 0.060 4.624 4.570 -0.009 0.000 0.275 46 c C 1.454 175.023 174.090 -0.868 0.000 1.419 46 c CA 0.199 55.977 56.329 -0.917 0.000 1.773 46 c CB -1.083 40.541 42.510 -1.477 0.000 1.862 46 c HN 0.562 nan 8.230 nan 0.000 0.530 47 F N -1.861 118.050 119.950 -0.065 0.000 2.819 47 F HA 0.297 4.819 4.527 -0.009 0.000 0.325 47 F C 1.620 177.447 175.800 0.045 0.000 1.041 47 F CA -0.471 57.524 58.000 -0.007 0.000 1.184 47 F CB -0.831 38.039 39.000 -0.216 0.000 1.019 47 F HN -0.068 nan 8.300 nan 0.000 0.590 48 I N 1.392 122.006 120.570 0.074 0.000 2.315 48 I HA -0.278 3.886 4.170 -0.009 0.000 0.251 48 I C 1.562 177.701 176.117 0.036 0.000 1.125 48 I CA 1.875 63.194 61.300 0.031 0.000 1.392 48 I CB -0.386 37.566 38.000 -0.080 0.000 1.065 48 I HN -0.010 nan 8.210 nan 0.000 0.424 49 D N -1.075 119.320 120.400 -0.008 0.000 2.289 49 D HA -0.050 4.585 4.640 -0.009 0.000 0.207 49 D C 0.047 176.075 176.300 -0.454 0.000 0.966 49 D CA 0.993 54.842 54.000 -0.252 0.000 0.868 49 D CB -0.002 40.529 40.800 -0.449 0.000 0.943 49 D HN 0.423 nan 8.370 nan 0.000 0.514 50 Y N 0.021 120.417 120.300 0.160 0.000 2.511 50 Y HA 0.267 4.811 4.550 -0.010 0.000 0.356 50 Y C -1.958 174.103 175.900 0.270 0.000 1.002 50 Y CA -1.845 56.357 58.100 0.171 0.000 1.127 50 Y CB 1.346 39.890 38.460 0.141 0.000 1.137 50 Y HN -0.122 nan 8.280 nan 0.000 0.652 51 P HA 0.037 nan 4.420 nan 0.000 0.249 51 P C -0.330 177.093 177.300 0.206 0.000 1.593 51 P CA 0.140 63.375 63.100 0.226 0.000 0.896 51 P CB 0.113 31.891 31.700 0.130 0.000 1.581 52 K N 1.550 122.113 120.400 0.272 0.000 2.316 52 K HA 0.133 4.447 4.320 -0.009 0.000 0.267 52 K C 1.581 178.318 176.600 0.229 0.000 1.025 52 K CA -0.484 55.908 56.287 0.175 0.000 0.896 52 K CB 1.159 33.724 32.500 0.107 0.000 1.124 52 K HN 0.012 nan 8.250 nan 0.000 0.451 53 K N 1.553 122.044 120.400 0.151 0.000 2.152 53 K HA -0.215 4.100 4.320 -0.009 0.000 0.206 53 K C 0.848 177.538 176.600 0.151 0.000 1.048 53 K CA 1.548 57.924 56.287 0.148 0.000 0.933 53 K CB 0.120 32.638 32.500 0.030 0.000 0.721 53 K HN 0.358 nan 8.250 nan 0.000 0.447 54 E N 1.167 121.408 120.200 0.068 0.000 2.401 54 E HA -0.120 4.225 4.350 -0.009 0.000 0.199 54 E C 0.908 177.478 176.600 -0.050 0.000 1.023 54 E CA 1.073 57.480 56.400 0.012 0.000 0.859 54 E CB 0.023 29.721 29.700 -0.003 0.000 0.780 54 E HN 0.390 nan 8.360 nan 0.000 0.523 55 D N -0.931 119.385 120.400 -0.139 0.000 2.347 55 D HA -0.079 4.555 4.640 -0.009 0.000 0.213 55 D C -0.287 175.722 176.300 -0.485 0.000 0.985 55 D CA 0.517 54.283 54.000 -0.389 0.000 0.879 55 D CB 0.079 40.478 40.800 -0.668 0.000 0.919 55 D HN 0.225 nan 8.370 nan 0.000 0.526 56 Y N 0.194 120.488 120.300 -0.010 0.000 2.361 56 Y HA 0.454 4.999 4.550 -0.008 0.000 0.332 56 Y C 0.545 176.454 175.900 0.014 0.000 1.101 56 Y CA -0.665 57.443 58.100 0.014 0.000 1.137 56 Y CB 1.407 39.862 38.460 -0.009 0.000 1.207 56 Y HN -0.322 nan 8.280 nan 0.000 0.463 57 I N 3.122 123.818 120.570 0.210 0.000 2.465 57 I HA 0.473 4.638 4.170 -0.009 0.000 0.291 57 I C -1.162 175.080 176.117 0.208 0.000 1.014 57 I CA -0.986 60.385 61.300 0.118 0.000 1.093 57 I CB 1.809 39.852 38.000 0.070 0.000 1.267 57 I HN 0.212 nan 8.210 nan 0.000 0.431 58 V N 6.531 126.513 119.914 0.114 0.000 2.407 58 V HA 0.384 4.498 4.120 -0.009 0.000 0.291 58 V C -0.974 175.224 176.094 0.173 0.000 1.018 58 V CA -0.662 61.752 62.300 0.189 0.000 0.842 58 V CB 1.316 33.211 31.823 0.120 0.000 0.996 58 V HN 0.407 nan 8.190 nan 0.000 0.426 59 Y N 4.677 125.172 120.300 0.325 0.000 2.361 59 Y HA 0.689 5.233 4.550 -0.009 0.000 0.332 59 Y C 0.156 176.229 175.900 0.288 0.000 1.101 59 Y CA -0.754 57.534 58.100 0.312 0.000 1.137 59 Y CB 1.488 40.118 38.460 0.283 0.000 1.207 59 Y HN 0.400 nan 8.280 nan 0.000 0.463 60 L N 1.354 122.871 121.223 0.489 0.000 2.346 60 L HA 0.609 4.943 4.340 -0.009 0.000 0.274 60 L C 0.768 177.824 176.870 0.311 0.000 1.007 60 L CA -0.759 54.293 54.840 0.353 0.000 0.818 60 L CB 1.894 44.162 42.059 0.348 0.000 1.284 60 L HN 0.937 nan 8.230 nan 0.000 0.424 61 G N 1.591 110.535 108.800 0.239 0.000 2.136 61 G HA2 -0.279 3.675 3.960 -0.009 0.000 0.242 61 G HA3 -0.279 3.675 3.960 -0.009 0.000 0.242 61 G C 0.139 175.147 174.900 0.180 0.000 0.989 61 G CA 0.170 45.379 45.100 0.182 0.000 0.682 61 G HN 0.641 nan 8.290 nan 0.000 0.522 62 R N 0.057 120.699 120.500 0.237 0.000 2.294 62 R HA 0.642 4.976 4.340 -0.009 0.000 0.319 62 R C 1.005 177.475 176.300 0.282 0.000 0.984 62 R CA 0.089 56.314 56.100 0.209 0.000 0.861 62 R CB 0.785 31.192 30.300 0.179 0.000 1.104 62 R HN 0.044 nan 8.270 nan 0.000 0.451 63 S N 3.123 118.950 115.700 0.212 0.000 2.512 63 S HA 0.259 4.723 4.470 -0.009 0.000 0.216 63 S C 0.013 174.808 174.600 0.325 0.000 1.006 63 S CA -0.098 58.227 58.200 0.209 0.000 0.915 63 S CB 0.364 63.613 63.200 0.083 0.000 0.824 63 S HN 0.566 nan 8.310 nan 0.000 0.497 64 R N 0.021 120.705 120.500 0.306 0.000 2.771 64 R HA 0.397 4.731 4.340 -0.009 0.000 0.274 64 R C -0.151 176.130 176.300 -0.031 0.000 0.987 64 R CA -0.667 55.561 56.100 0.214 0.000 0.908 64 R CB 1.149 31.486 30.300 0.062 0.000 1.213 64 R HN -0.014 nan 8.270 nan 0.000 0.468 65 L N 1.378 122.476 121.223 -0.207 0.000 2.156 65 L HA 0.050 4.385 4.340 -0.009 0.000 0.208 65 L C 0.041 176.818 176.870 -0.155 0.000 1.095 65 L CA 2.001 56.585 54.840 -0.427 0.000 0.770 65 L CB -0.049 41.769 42.059 -0.401 0.000 0.914 65 L HN 0.637 nan 8.230 nan 0.000 0.439 66 N N -1.373 117.263 118.700 -0.107 0.000 2.571 66 N HA 0.269 5.003 4.740 -0.009 0.000 0.298 66 N C -1.202 174.257 175.510 -0.086 0.000 1.671 66 N CA -0.116 52.880 53.050 -0.090 0.000 0.900 66 N CB 0.804 39.255 38.487 -0.058 0.000 1.365 66 N HN -0.024 nan 8.380 nan 0.000 0.493 67 S N -0.077 115.564 115.700 -0.098 0.000 2.536 67 S HA 0.316 4.780 4.470 -0.009 0.000 0.271 67 S C -0.838 173.705 174.600 -0.095 0.000 1.134 67 S CA -0.944 57.212 58.200 -0.074 0.000 0.897 67 S CB 1.315 64.489 63.200 -0.043 0.000 1.094 67 S HN 0.205 nan 8.310 nan 0.000 0.473 68 N N 1.947 120.602 118.700 -0.074 0.000 2.663 68 N HA 0.225 4.959 4.740 -0.009 0.000 0.250 68 N C -0.538 174.959 175.510 -0.021 0.000 1.129 68 N CA -0.085 52.929 53.050 -0.059 0.000 0.995 68 N CB 0.347 38.817 38.487 -0.029 0.000 1.324 68 N HN 0.438 nan 8.380 nan 0.000 0.512 69 T N 1.431 115.978 114.554 -0.011 0.000 2.934 69 T HA -0.053 4.292 4.350 -0.009 0.000 0.306 69 T C 0.533 175.250 174.700 0.028 0.000 1.042 69 T CA -0.266 61.845 62.100 0.018 0.000 1.145 69 T CB 0.152 69.046 68.868 0.042 0.000 0.982 69 T HN 0.499 nan 8.240 nan 0.000 0.544 70 Q N 1.772 121.585 119.800 0.022 0.000 2.262 70 Q HA 0.345 4.680 4.340 -0.009 0.000 0.298 70 Q C 1.146 177.168 176.000 0.037 0.000 1.083 70 Q CA 0.458 56.276 55.803 0.024 0.000 0.962 70 Q CB -0.327 28.422 28.738 0.017 0.000 1.104 70 Q HN 0.936 nan 8.270 nan 0.000 0.376 71 G N 1.472 110.296 108.800 0.041 0.000 2.176 71 G HA2 -0.321 3.633 3.960 -0.009 0.000 0.232 71 G HA3 -0.321 3.633 3.960 -0.009 0.000 0.232 71 G C -0.075 174.872 174.900 0.077 0.000 0.986 71 G CA 0.045 45.177 45.100 0.052 0.000 0.643 71 G HN 0.982 nan 8.290 nan 0.000 0.522 72 E N 0.334 120.590 120.200 0.094 0.000 2.392 72 E HA 0.590 4.934 4.350 -0.009 0.000 0.259 72 E C 0.312 176.989 176.600 0.128 0.000 1.108 72 E CA -0.356 56.134 56.400 0.150 0.000 0.916 72 E CB 0.539 30.354 29.700 0.192 0.000 0.989 72 E HN 0.408 nan 8.360 nan 0.000 0.432 73 M N 1.527 121.215 119.600 0.147 0.000 2.465 73 M HA 0.337 4.811 4.480 -0.009 0.000 0.316 73 M C -0.489 175.710 176.300 -0.168 0.000 1.121 73 M CA -0.851 54.413 55.300 -0.061 0.000 0.934 73 M CB 2.352 34.878 32.600 -0.122 0.000 1.692 73 M HN 0.467 nan 8.290 nan 0.000 0.444 74 K N 2.231 122.359 120.400 -0.453 0.000 2.159 74 K HA 0.725 5.040 4.320 -0.009 0.000 0.266 74 K C -1.892 174.245 176.600 -0.773 0.000 0.975 74 K CA -0.240 55.657 56.287 -0.650 0.000 0.865 74 K CB 1.062 33.220 32.500 -0.570 0.000 1.087 74 K HN 0.513 nan 8.250 nan 0.000 0.446 75 F N 1.111 120.907 119.950 -0.257 0.000 2.603 75 F HA 0.397 4.919 4.527 -0.008 0.000 0.317 75 F C 0.110 175.825 175.800 -0.141 0.000 1.066 75 F CA -0.831 57.076 58.000 -0.155 0.000 0.941 75 F CB 2.088 41.019 39.000 -0.114 0.000 1.291 75 F HN 0.456 nan 8.300 nan 0.000 0.472 76 E N 0.127 120.384 120.200 0.096 0.000 2.264 76 E HA 0.643 4.987 4.350 -0.009 0.000 0.260 76 E C -1.481 175.131 176.600 0.021 0.000 0.961 76 E CA -1.104 55.317 56.400 0.034 0.000 0.834 76 E CB 2.653 32.351 29.700 -0.003 0.000 1.230 76 E HN 0.241 nan 8.360 nan 0.000 0.412 77 V N 2.013 121.920 119.914 -0.012 0.000 2.333 77 V HA 0.048 4.163 4.120 -0.009 0.000 0.274 77 V C 1.053 177.093 176.094 -0.089 0.000 1.028 77 V CA 0.009 62.261 62.300 -0.079 0.000 0.851 77 V CB 1.043 32.816 31.823 -0.083 0.000 1.000 77 V HN 0.791 nan 8.190 nan 0.000 0.456 78 E N 4.087 124.201 120.200 -0.143 0.000 2.152 78 E HA -0.081 4.263 4.350 -0.009 0.000 0.192 78 E C 0.638 177.159 176.600 -0.132 0.000 0.983 78 E CA 0.642 56.960 56.400 -0.138 0.000 0.818 78 E CB 0.319 29.905 29.700 -0.190 0.000 0.758 78 E HN 0.695 nan 8.360 nan 0.000 0.467 79 N N -0.238 118.356 118.700 -0.178 0.000 2.406 79 N HA 0.185 4.920 4.740 -0.009 0.000 0.283 79 N C -2.267 173.173 175.510 -0.117 0.000 1.074 79 N CA -0.611 52.371 53.050 -0.114 0.000 0.916 79 N CB 1.597 40.020 38.487 -0.107 0.000 1.639 79 N HN 0.041 nan 8.380 nan 0.000 0.485 80 L N 4.450 125.623 121.223 -0.084 0.000 2.305 80 L HA 0.681 5.015 4.340 -0.009 0.000 0.284 80 L C -1.136 175.716 176.870 -0.029 0.000 1.013 80 L CA -0.387 54.372 54.840 -0.135 0.000 0.819 80 L CB 0.684 42.619 42.059 -0.208 0.000 1.227 80 L HN 0.559 nan 8.230 nan 0.000 0.417 81 I N 6.547 127.132 120.570 0.024 0.000 2.411 81 I HA 0.360 4.525 4.170 -0.009 0.000 0.284 81 I C -0.773 175.434 176.117 0.149 0.000 1.012 81 I CA -0.470 60.888 61.300 0.096 0.000 1.119 81 I CB 1.354 39.412 38.000 0.097 0.000 1.261 81 I HN 0.430 nan 8.210 nan 0.000 0.448 82 L N 5.111 126.422 121.223 0.145 0.000 2.325 82 L HA 0.434 4.768 4.340 -0.009 0.000 0.278 82 L C -0.014 176.992 176.870 0.228 0.000 1.023 82 L CA -0.879 54.050 54.840 0.149 0.000 0.811 82 L CB 1.620 43.730 42.059 0.085 0.000 1.249 82 L HN 0.551 nan 8.230 nan 0.000 0.431 83 H N 3.019 122.114 119.070 0.041 0.000 2.803 83 H HA 0.022 4.572 4.556 -0.009 0.000 0.330 83 H C 0.778 176.164 175.328 0.097 0.000 1.057 83 H CA -0.490 55.537 56.048 -0.034 0.000 1.458 83 H CB 1.028 30.494 29.762 -0.493 0.000 1.470 83 H HN 0.441 nan 8.280 nan 0.000 0.560 84 K N 3.370 123.876 120.400 0.175 0.000 2.280 84 K HA -0.106 4.208 4.320 -0.009 0.000 0.202 84 K C -0.052 176.711 176.600 0.272 0.000 1.047 84 K CA 0.985 57.397 56.287 0.210 0.000 0.942 84 K CB 0.313 32.904 32.500 0.151 0.000 0.739 84 K HN 0.652 nan 8.250 nan 0.000 0.457 85 D N 0.202 120.872 120.400 0.449 0.000 2.424 85 D HA 0.004 4.638 4.640 -0.009 0.000 0.220 85 D C -0.331 176.066 176.300 0.162 0.000 1.150 85 D CA -0.465 53.697 54.000 0.270 0.000 0.831 85 D CB -0.198 40.761 40.800 0.266 0.000 0.981 85 D HN 0.161 nan 8.370 nan 0.000 0.500 86 Y N 2.887 123.240 120.300 0.088 0.000 2.702 86 Y HA 0.089 4.633 4.550 -0.010 0.000 0.336 86 Y C 0.227 176.147 175.900 0.033 0.000 1.235 86 Y CA 0.085 58.200 58.100 0.026 0.000 1.492 86 Y CB 0.452 38.935 38.460 0.039 0.000 1.308 86 Y HN -0.113 nan 8.280 nan 0.000 0.589 87 S N 3.329 118.466 115.700 -0.939 0.000 2.547 87 S HA 0.835 5.300 4.470 -0.009 0.000 0.270 87 S C -1.416 172.670 174.600 -0.857 0.000 1.150 87 S CA -0.681 57.071 58.200 -0.747 0.000 0.850 87 S CB 1.238 64.261 63.200 -0.294 0.000 1.118 87 S HN 1.235 nan 8.310 nan 0.000 0.461 88 A N 1.664 124.085 122.820 -0.666 0.000 2.340 88 A HA 0.707 5.021 4.320 -0.009 0.000 0.297 88 A C -0.589 176.694 177.584 -0.502 0.000 1.195 88 A CA -0.624 50.947 52.037 -0.777 0.000 0.769 88 A CB 0.391 18.961 19.000 -0.717 0.000 1.163 88 A HN 0.744 nan 8.150 nan 0.000 0.472 89 D N 1.237 121.344 120.400 -0.489 0.000 2.440 89 D HA 0.239 4.874 4.640 -0.009 0.000 0.269 89 D C 1.530 177.612 176.300 -0.363 0.000 1.249 89 D CA 0.248 54.048 54.000 -0.333 0.000 1.055 89 D CB 0.433 41.093 40.800 -0.235 0.000 1.104 89 D HN 0.462 nan 8.370 nan 0.000 0.561 90 T N -0.055 114.347 114.554 -0.252 0.000 2.624 90 T HA -0.156 4.188 4.350 -0.009 0.000 0.268 90 T C 1.845 176.408 174.700 -0.228 0.000 1.041 90 T CA 1.330 63.316 62.100 -0.191 0.000 1.159 90 T CB -0.111 68.678 68.868 -0.132 0.000 0.863 90 T HN 0.254 nan 8.240 nan 0.000 0.434 91 L N -0.893 120.104 121.223 -0.377 0.000 2.614 91 L HA 0.443 4.777 4.340 -0.009 0.000 0.185 91 L C 1.278 177.497 176.870 -1.086 0.000 1.098 91 L CA -0.134 54.410 54.840 -0.493 0.000 0.852 91 L CB -0.204 41.601 42.059 -0.424 0.000 1.213 91 L HN 0.117 nan 8.230 nan 0.000 0.491 92 A N 0.413 122.360 122.820 -1.455 0.000 2.492 92 A HA 0.203 4.517 4.320 -0.009 0.000 0.254 92 A C -0.629 176.174 177.584 -1.303 0.000 1.091 92 A CA 0.123 51.015 52.037 -1.909 0.000 0.768 92 A CB -0.373 17.938 19.000 -1.148 0.000 1.028 92 A HN 0.301 nan 8.150 nan 0.000 0.498 93 H N 2.175 120.517 119.070 -1.214 0.000 2.457 93 H HA 0.348 4.899 4.556 -0.010 0.000 0.335 93 H C -0.736 174.258 175.328 -0.556 0.000 1.115 93 H CA -0.416 55.252 56.048 -0.634 0.000 1.219 93 H CB 1.127 30.772 29.762 -0.194 0.000 1.471 93 H HN 0.741 nan 8.280 nan 0.000 0.491 94 H N 2.562 121.519 119.070 -0.188 0.000 2.489 94 H HA 0.083 4.633 4.556 -0.010 0.000 0.343 94 H C 0.326 175.594 175.328 -0.100 0.000 1.086 94 H CA -0.678 55.289 56.048 -0.135 0.000 1.198 94 H CB 1.259 30.895 29.762 -0.210 0.000 1.490 94 H HN 0.730 nan 8.280 nan 0.000 0.504 95 N N 1.974 120.692 118.700 0.030 0.000 2.714 95 N HA -0.200 4.534 4.740 -0.009 0.000 0.253 95 N C -0.548 174.853 175.510 -0.181 0.000 1.024 95 N CA 0.610 53.508 53.050 -0.255 0.000 0.726 95 N CB -0.750 37.420 38.487 -0.528 0.000 0.908 95 N HN 0.643 nan 8.380 nan 0.000 0.542 96 D N 1.231 121.604 120.400 -0.045 0.000 2.741 96 D HA 0.422 5.056 4.640 -0.009 0.000 0.233 96 D C -0.011 176.203 176.300 -0.143 0.000 1.160 96 D CA -0.044 54.010 54.000 0.089 0.000 1.003 96 D CB -0.156 40.806 40.800 0.270 0.000 1.064 96 D HN 0.480 nan 8.370 nan 0.000 0.503 97 I N 0.527 120.921 120.570 -0.293 0.000 2.802 97 I HA 0.708 4.872 4.170 -0.009 0.000 0.298 97 I C -1.780 174.226 176.117 -0.185 0.000 1.176 97 I CA -0.675 60.428 61.300 -0.328 0.000 1.025 97 I CB 1.815 39.375 38.000 -0.733 0.000 1.243 97 I HN 0.196 nan 8.210 nan 0.000 0.424 98 A N 6.985 129.820 122.820 0.025 0.000 2.594 98 A HA 0.773 5.088 4.320 -0.009 0.000 0.295 98 A C -2.118 175.598 177.584 0.220 0.000 1.071 98 A CA -0.523 51.619 52.037 0.175 0.000 0.685 98 A CB 1.664 20.749 19.000 0.143 0.000 1.285 98 A HN 0.601 nan 8.150 nan 0.000 0.405 99 L N 1.266 122.635 121.223 0.243 0.000 2.322 99 L HA 0.609 4.943 4.340 -0.009 0.000 0.281 99 L C -1.343 175.618 176.870 0.151 0.000 1.014 99 L CA -0.658 54.327 54.840 0.241 0.000 0.815 99 L CB 1.639 43.857 42.059 0.264 0.000 1.247 99 L HN 0.559 nan 8.230 nan 0.000 0.421 100 L N 3.889 125.153 121.223 0.067 0.000 2.318 100 L HA 0.394 4.729 4.340 -0.009 0.000 0.277 100 L C 0.034 176.750 176.870 -0.256 0.000 1.008 100 L CA -0.223 54.533 54.840 -0.140 0.000 0.846 100 L CB 1.180 43.081 42.059 -0.262 0.000 1.220 100 L HN 0.411 nan 8.230 nan 0.000 0.423 101 K N 4.854 124.910 120.400 -0.574 0.000 2.378 101 K HA 0.399 4.713 4.320 -0.009 0.000 0.288 101 K C -0.200 176.057 176.600 -0.571 0.000 1.057 101 K CA -0.279 55.360 56.287 -1.080 0.000 0.971 101 K CB 0.386 32.077 32.500 -1.350 0.000 0.975 101 K HN 0.687 nan 8.250 nan 0.000 0.475 102 I N 1.011 121.278 120.570 -0.506 0.000 2.664 102 I HA 0.559 4.724 4.170 -0.009 0.000 0.308 102 I C -0.458 175.543 176.117 -0.193 0.000 0.984 102 I CA -0.882 60.224 61.300 -0.324 0.000 1.213 102 I CB 1.543 39.234 38.000 -0.516 0.000 1.379 102 I HN 0.577 nan 8.210 nan 0.000 0.501 103 R N 3.279 123.811 120.500 0.052 0.000 2.560 103 R HA 0.311 4.645 4.340 -0.009 0.000 0.267 103 R C -0.779 175.643 176.300 0.202 0.000 1.150 103 R CA -0.321 55.853 56.100 0.124 0.000 0.997 103 R CB 1.813 32.105 30.300 -0.015 0.000 1.250 103 R HN 1.069 nan 8.270 nan 0.000 0.433 104 S N 2.489 118.288 115.700 0.165 0.000 2.606 104 S HA 0.106 4.571 4.470 -0.009 0.000 0.257 104 S C 0.889 175.454 174.600 -0.059 0.000 1.327 104 S CA -0.432 57.719 58.200 -0.081 0.000 0.984 104 S CB 1.072 64.183 63.200 -0.148 0.000 0.941 104 S HN 0.754 nan 8.310 nan 0.000 0.576 105 K N 0.114 120.456 120.400 -0.098 0.000 2.280 105 K HA -0.067 4.247 4.320 -0.009 0.000 0.202 105 K C 1.196 177.768 176.600 -0.048 0.000 1.047 105 K CA 1.348 57.595 56.287 -0.067 0.000 0.942 105 K CB -0.154 32.300 32.500 -0.077 0.000 0.739 105 K HN 0.579 nan 8.250 nan 0.000 0.457 106 E N -0.990 119.182 120.200 -0.047 0.000 2.489 106 E HA 0.062 4.406 4.350 -0.009 0.000 0.193 106 E C 0.756 177.345 176.600 -0.018 0.000 1.057 106 E CA 0.462 56.844 56.400 -0.031 0.000 0.866 106 E CB 0.746 30.428 29.700 -0.031 0.000 0.916 106 E HN 0.383 nan 8.360 nan 0.000 0.500 107 G N 0.901 109.693 108.800 -0.014 0.000 2.141 107 G HA2 -0.295 3.659 3.960 -0.009 0.000 0.231 107 G HA3 -0.295 3.659 3.960 -0.009 0.000 0.231 107 G C 0.117 175.022 174.900 0.009 0.000 0.984 107 G CA -0.161 44.935 45.100 -0.006 0.000 0.660 107 G HN 0.188 nan 8.290 nan 0.000 0.525 108 R N -0.849 119.670 120.500 0.032 0.000 2.643 108 R HA 0.689 5.023 4.340 -0.009 0.000 0.272 108 R C 0.566 176.944 176.300 0.130 0.000 0.995 108 R CA -0.288 55.847 56.100 0.059 0.000 1.032 108 R CB 1.069 31.403 30.300 0.058 0.000 1.126 108 R HN 0.222 nan 8.270 nan 0.000 0.505 109 c N 0.767 119.423 118.600 0.094 0.000 2.411 109 c HA 0.526 5.090 4.570 -0.009 0.000 0.358 109 c C 1.079 175.287 174.090 0.197 0.000 1.349 109 c CA -0.650 55.723 56.329 0.072 0.000 2.326 109 c CB 0.673 43.166 42.510 -0.028 0.000 2.166 109 c HN 0.861 nan 8.230 nan 0.000 0.609 110 A N 0.735 123.599 122.820 0.074 0.000 2.466 110 A HA 0.394 4.708 4.320 -0.009 0.000 0.238 110 A C -0.130 177.543 177.584 0.149 0.000 1.074 110 A CA 0.378 52.537 52.037 0.202 0.000 0.774 110 A CB 0.036 19.048 19.000 0.020 0.000 1.015 110 A HN 0.806 nan 8.150 nan 0.000 0.498 111 Q N 1.374 121.274 119.800 0.167 0.000 2.381 111 Q HA 0.493 4.828 4.340 -0.009 0.000 0.263 111 Q C -2.738 173.326 176.000 0.108 0.000 1.030 111 Q CA -2.059 53.811 55.803 0.112 0.000 0.772 111 Q CB 0.973 29.771 28.738 0.099 0.000 1.232 111 Q HN 0.456 nan 8.270 nan 0.000 0.476 112 P HA 0.075 nan 4.420 nan 0.000 0.264 112 P C -0.995 176.353 177.300 0.080 0.000 1.183 112 P CA 0.354 63.508 63.100 0.091 0.000 0.763 112 P CB 0.844 32.594 31.700 0.082 0.000 0.807 113 S N 1.936 117.686 115.700 0.082 0.000 2.880 113 S HA 0.432 4.896 4.470 -0.009 0.000 0.308 113 S C 0.911 175.550 174.600 0.065 0.000 1.195 113 S CA -0.877 57.364 58.200 0.069 0.000 0.866 113 S CB 1.311 64.552 63.200 0.069 0.000 1.254 113 S HN 0.297 nan 8.310 nan 0.000 0.571 114 R N 0.180 120.712 120.500 0.054 0.000 2.148 114 R HA 0.017 4.352 4.340 -0.009 0.000 0.223 114 R C 1.451 177.775 176.300 0.041 0.000 1.088 114 R CA 1.842 57.969 56.100 0.045 0.000 0.985 114 R CB -0.491 29.830 30.300 0.035 0.000 0.880 114 R HN 0.869 nan 8.270 nan 0.000 0.451 115 T N -3.032 111.550 114.554 0.048 0.000 3.044 115 T HA 0.340 4.685 4.350 -0.009 0.000 0.260 115 T C 0.609 175.348 174.700 0.065 0.000 1.019 115 T CA -0.290 61.835 62.100 0.042 0.000 0.921 115 T CB 0.350 69.248 68.868 0.050 0.000 1.053 115 T HN -0.033 nan 8.240 nan 0.000 0.533 116 I N 2.122 122.744 120.570 0.087 0.000 2.439 116 I HA 0.478 4.642 4.170 -0.009 0.000 0.283 116 I C -1.051 175.141 176.117 0.124 0.000 1.023 116 I CA -0.681 60.689 61.300 0.117 0.000 1.100 116 I CB 1.675 39.761 38.000 0.143 0.000 1.238 116 I HN 0.039 nan 8.210 nan 0.000 0.445 117 Q N 3.533 123.428 119.800 0.159 0.000 2.418 117 Q HA 0.408 4.742 4.340 -0.009 0.000 0.282 117 Q C -0.464 175.694 176.000 0.263 0.000 1.044 117 Q CA -0.710 55.212 55.803 0.199 0.000 0.813 117 Q CB 2.831 31.707 28.738 0.230 0.000 1.428 117 Q HN 0.756 nan 8.270 nan 0.000 0.402 118 T N -1.356 113.320 114.554 0.203 0.000 2.828 118 T HA 0.672 5.016 4.350 -0.009 0.000 0.290 118 T C 0.422 175.215 174.700 0.155 0.000 1.019 118 T CA -0.396 61.809 62.100 0.176 0.000 1.031 118 T CB 0.265 69.192 68.868 0.098 0.000 1.001 118 T HN 0.367 nan 8.240 nan 0.000 0.531 119 I N -0.259 120.323 120.570 0.020 0.000 2.493 119 I HA 0.556 4.721 4.170 -0.009 0.000 0.298 119 I C 1.025 177.054 176.117 -0.146 0.000 0.998 119 I CA -0.938 60.213 61.300 -0.248 0.000 1.137 119 I CB 0.413 38.072 38.000 -0.569 0.000 1.310 119 I HN 1.085 nan 8.210 nan 0.000 0.445 120 C N 5.568 124.776 119.300 -0.153 0.000 2.644 120 C HA 0.576 5.031 4.460 -0.009 0.000 0.417 120 C C 0.416 175.349 174.990 -0.095 0.000 1.304 120 C CA -0.082 58.879 59.018 -0.095 0.000 2.035 120 C CB -0.185 27.507 27.740 -0.081 0.000 2.673 120 C HN 0.603 nan 8.230 nan 0.000 0.602 121 L N 5.493 126.683 121.223 -0.055 0.000 2.436 121 L HA 0.497 4.832 4.340 -0.009 0.000 0.265 121 L C -1.173 175.674 176.870 -0.038 0.000 1.168 121 L CA -1.907 52.910 54.840 -0.037 0.000 0.815 121 L CB 0.472 42.521 42.059 -0.016 0.000 1.109 121 L HN 0.650 nan 8.230 nan 0.000 0.462 122 P HA 0.126 nan 4.420 nan 0.000 0.271 122 P C -0.991 176.287 177.300 -0.038 0.000 1.244 122 P CA -0.372 62.710 63.100 -0.030 0.000 0.793 122 P CB 0.461 32.152 31.700 -0.016 0.000 0.984 123 S N 0.185 115.859 115.700 -0.043 0.000 2.608 123 S HA 0.468 4.933 4.470 -0.009 0.000 0.291 123 S C 0.662 175.198 174.600 -0.107 0.000 1.146 123 S CA -0.996 57.169 58.200 -0.059 0.000 1.043 123 S CB 0.544 63.724 63.200 -0.033 0.000 1.037 123 S HN 0.301 nan 8.310 nan 0.000 0.520 124 M N 2.251 121.735 119.600 -0.193 0.000 2.260 124 M HA 0.048 4.523 4.480 -0.009 0.000 0.348 124 M C -0.308 175.737 176.300 -0.425 0.000 1.342 124 M CA 0.908 55.922 55.300 -0.477 0.000 1.040 124 M CB -1.180 31.051 32.600 -0.615 0.000 1.810 124 M HN 0.961 nan 8.290 nan 0.000 0.453 125 Y N -0.316 119.986 120.300 0.005 0.000 4.079 125 Y HA -0.274 4.269 4.550 -0.011 0.000 0.223 125 Y C 0.393 176.297 175.900 0.007 0.000 1.155 125 Y CA 0.050 58.154 58.100 0.007 0.000 1.805 125 Y CB -1.942 36.519 38.460 0.003 0.000 1.571 125 Y HN 0.688 nan 8.280 nan 0.000 0.654 126 N N 1.895 120.625 118.700 0.051 0.000 2.664 126 N HA 0.183 4.917 4.740 -0.009 0.000 0.257 126 N C -1.287 174.235 175.510 0.020 0.000 1.108 126 N CA -0.208 52.867 53.050 0.042 0.000 0.822 126 N CB 0.852 39.353 38.487 0.024 0.000 1.199 126 N HN 0.206 nan 8.380 nan 0.000 0.529 127 D N 1.303 121.722 120.400 0.031 0.000 2.350 127 D HA 0.469 5.103 4.640 -0.009 0.000 0.238 127 D C -1.988 174.319 176.300 0.012 0.000 0.989 127 D CA -1.014 52.999 54.000 0.021 0.000 0.921 127 D CB 2.223 43.046 40.800 0.037 0.000 1.297 127 D HN 0.266 nan 8.370 nan 0.000 0.490 128 P HA 0.070 nan 4.420 nan 0.000 0.272 128 P C -0.347 176.947 177.300 -0.010 0.000 1.230 128 P CA -0.341 62.747 63.100 -0.019 0.000 0.788 128 P CB 0.762 32.443 31.700 -0.031 0.000 0.949 129 Q N 1.298 121.069 119.800 -0.049 0.000 2.417 129 Q HA 0.242 4.577 4.340 -0.009 0.000 0.241 129 Q C 0.029 175.987 176.000 -0.070 0.000 1.008 129 Q CA -0.725 55.028 55.803 -0.084 0.000 0.901 129 Q CB -0.014 28.600 28.738 -0.206 0.000 1.259 129 Q HN 0.429 nan 8.270 nan 0.000 0.489 130 F N -0.128 119.819 119.950 -0.006 0.000 2.595 130 F HA 0.378 4.899 4.527 -0.010 0.000 0.359 130 F C 1.234 177.020 175.800 -0.023 0.000 1.147 130 F CA 0.558 58.550 58.000 -0.012 0.000 1.341 130 F CB 0.081 39.077 39.000 -0.006 0.000 1.104 130 F HN 0.883 nan 8.300 nan 0.000 0.603 131 G N 1.545 110.454 108.800 0.180 0.000 2.234 131 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.235 131 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.235 131 G C 0.313 175.196 174.900 -0.028 0.000 0.997 131 G CA -0.051 45.084 45.100 0.059 0.000 0.623 131 G HN 0.981 nan 8.290 nan 0.000 0.514 132 T N 2.325 116.850 114.554 -0.048 0.000 2.902 132 T HA 0.453 4.798 4.350 -0.009 0.000 0.301 132 T C 0.685 175.359 174.700 -0.044 0.000 1.012 132 T CA 0.836 62.904 62.100 -0.054 0.000 1.151 132 T CB 1.249 70.084 68.868 -0.055 0.000 0.946 132 T HN 0.309 nan 8.240 nan 0.000 0.542 133 S N 1.895 117.567 115.700 -0.047 0.000 2.545 133 S HA 0.412 4.876 4.470 -0.009 0.000 0.275 133 S C 0.021 174.590 174.600 -0.052 0.000 1.299 133 S CA -0.713 57.458 58.200 -0.049 0.000 1.048 133 S CB 0.091 63.265 63.200 -0.044 0.000 0.938 133 S HN 0.793 nan 8.310 nan 0.000 0.496 134 c N 2.280 120.842 118.600 -0.064 0.000 2.994 134 c HA 0.607 5.172 4.570 -0.009 0.000 0.304 134 c C -0.199 173.857 174.090 -0.058 0.000 1.273 134 c CA -1.071 55.218 56.329 -0.068 0.000 1.537 134 c CB 1.511 43.956 42.510 -0.108 0.000 2.001 134 c HN 0.964 nan 8.230 nan 0.000 0.471 135 E N 1.741 121.924 120.200 -0.028 0.000 2.202 135 E HA 0.811 5.156 4.350 -0.009 0.000 0.272 135 E C -1.044 175.561 176.600 0.010 0.000 0.951 135 E CA -0.507 55.889 56.400 -0.006 0.000 0.813 135 E CB 1.409 31.128 29.700 0.032 0.000 1.151 135 E HN 0.715 nan 8.360 nan 0.000 0.398 136 I N -1.283 119.290 120.570 0.005 0.000 2.740 136 I HA 0.649 4.814 4.170 -0.009 0.000 0.303 136 I C -0.938 175.164 176.117 -0.026 0.000 1.044 136 I CA -0.866 60.456 61.300 0.037 0.000 1.064 136 I CB 2.464 40.511 38.000 0.078 0.000 1.249 136 I HN 0.508 nan 8.210 nan 0.000 0.433 137 T N 1.714 116.240 114.554 -0.047 0.000 2.912 137 T HA 0.878 5.222 4.350 -0.009 0.000 0.299 137 T C -0.191 174.291 174.700 -0.363 0.000 1.052 137 T CA -0.798 61.133 62.100 -0.282 0.000 0.996 137 T CB 1.852 70.432 68.868 -0.480 0.000 1.070 137 T HN 1.271 nan 8.240 nan 0.000 0.465 138 G N 0.004 108.489 108.800 -0.525 0.000 2.451 138 G HA2 0.499 4.454 3.960 -0.009 0.000 0.292 138 G HA3 0.499 4.454 3.960 -0.009 0.000 0.292 138 G C -1.297 173.333 174.900 -0.449 0.000 1.427 138 G CA -0.747 44.124 45.100 -0.382 0.000 0.792 138 G HN 0.493 nan 8.290 nan 0.000 0.498 139 F N 1.353 121.193 119.950 -0.183 0.000 2.639 139 F HA 0.380 4.901 4.527 -0.010 0.000 0.302 139 F C 1.812 177.344 175.800 -0.446 0.000 1.097 139 F CA 0.053 57.869 58.000 -0.306 0.000 1.294 139 F CB 0.693 39.350 39.000 -0.573 0.000 1.027 139 F HN 0.634 nan 8.300 nan 0.000 0.550 140 G N 0.499 109.117 108.800 -0.303 0.000 2.716 140 G HA2 0.089 4.043 3.960 -0.009 0.000 0.251 140 G HA3 0.089 4.043 3.960 -0.009 0.000 0.251 140 G C -0.014 174.655 174.900 -0.385 0.000 1.224 140 G CA -0.664 44.086 45.100 -0.584 0.000 0.891 140 G HN 0.141 nan 8.290 nan 0.000 0.561 141 K N -0.125 120.113 120.400 -0.270 0.000 2.527 141 K HA 0.012 4.327 4.320 -0.009 0.000 0.278 141 K C 1.019 177.611 176.600 -0.014 0.000 0.981 141 K CA 0.385 56.676 56.287 0.007 0.000 1.009 141 K CB 0.986 33.552 32.500 0.110 0.000 0.895 141 K HN 0.593 nan 8.250 nan 0.000 0.493 142 E N 1.302 121.510 120.200 0.015 0.000 2.385 142 E HA -0.030 4.314 4.350 -0.009 0.000 0.194 142 E C -0.372 176.229 176.600 0.002 0.000 1.013 142 E CA 0.471 56.861 56.400 -0.016 0.000 0.866 142 E CB 0.221 29.917 29.700 -0.007 0.000 0.832 142 E HN 0.486 nan 8.360 nan 0.000 0.500 143 N N -1.352 117.368 118.700 0.032 0.000 2.331 143 N HA 0.116 4.850 4.740 -0.009 0.000 0.280 143 N C -0.191 175.355 175.510 0.061 0.000 1.155 143 N CA -0.256 52.819 53.050 0.040 0.000 0.822 143 N CB 2.027 40.542 38.487 0.045 0.000 1.619 143 N HN -0.251 nan 8.380 nan 0.000 0.476 144 S N -0.527 115.208 115.700 0.058 0.000 2.383 144 S HA -0.167 4.297 4.470 -0.009 0.000 0.229 144 S C 1.785 176.436 174.600 0.085 0.000 1.030 144 S CA 1.832 60.074 58.200 0.070 0.000 1.002 144 S CB -0.348 62.886 63.200 0.057 0.000 0.829 144 S HN 0.848 nan 8.310 nan 0.000 0.467 145 T N -0.405 114.196 114.554 0.080 0.000 3.148 145 T HA 0.082 4.426 4.350 -0.009 0.000 0.253 145 T C 0.041 174.820 174.700 0.131 0.000 1.134 145 T CA -0.082 62.074 62.100 0.094 0.000 1.051 145 T CB -0.271 68.642 68.868 0.075 0.000 0.959 145 T HN 0.037 nan 8.240 nan 0.000 0.525 146 D N 1.818 122.292 120.400 0.122 0.000 2.399 146 D HA 0.155 4.790 4.640 -0.009 0.000 0.241 146 D C 0.707 177.119 176.300 0.187 0.000 1.133 146 D CA -0.290 53.785 54.000 0.125 0.000 0.890 146 D CB 0.654 41.497 40.800 0.073 0.000 1.201 146 D HN 0.523 nan 8.370 nan 0.000 0.432 147 Y N 0.138 120.480 120.300 0.070 0.000 2.507 147 Y HA 0.338 4.882 4.550 -0.009 0.000 0.263 147 Y C 0.343 176.254 175.900 0.018 0.000 1.093 147 Y CA -0.398 57.731 58.100 0.048 0.000 1.285 147 Y CB -0.068 38.404 38.460 0.021 0.000 1.115 147 Y HN 0.113 nan 8.280 nan 0.000 0.533 148 L N 0.947 121.857 121.223 -0.522 0.000 2.399 148 L HA 0.318 4.652 4.340 -0.009 0.000 0.265 148 L C -0.555 176.325 176.870 0.018 0.000 1.089 148 L CA -0.891 53.736 54.840 -0.355 0.000 0.802 148 L CB 0.974 42.742 42.059 -0.484 0.000 1.180 148 L HN 0.115 nan 8.230 nan 0.000 0.454 149 Y N 0.770 121.034 120.300 -0.059 0.000 2.453 149 Y HA 0.318 4.862 4.550 -0.009 0.000 0.326 149 Y C -1.659 174.250 175.900 0.014 0.000 1.186 149 Y CA -2.444 55.655 58.100 -0.001 0.000 1.200 149 Y CB 1.532 39.997 38.460 0.009 0.000 1.247 149 Y HN 0.374 nan 8.280 nan 0.000 0.482 150 P HA -0.040 nan 4.420 nan 0.000 0.268 150 P C -0.085 177.351 177.300 0.226 0.000 1.205 150 P CA 0.152 63.388 63.100 0.227 0.000 0.771 150 P CB 1.436 33.313 31.700 0.296 0.000 0.858 151 E N 2.033 122.313 120.200 0.133 0.000 2.106 151 E HA -0.164 4.181 4.350 -0.009 0.000 0.192 151 E C 0.748 177.459 176.600 0.185 0.000 0.984 151 E CA 1.317 57.767 56.400 0.084 0.000 0.806 151 E CB 0.025 29.726 29.700 0.001 0.000 0.750 151 E HN 0.525 nan 8.360 nan 0.000 0.458 152 Q N 0.226 120.121 119.800 0.159 0.000 2.256 152 Q HA 0.283 4.617 4.340 -0.009 0.000 0.257 152 Q C -0.891 175.239 176.000 0.217 0.000 0.936 152 Q CA -0.950 54.949 55.803 0.160 0.000 0.903 152 Q CB 0.970 29.608 28.738 -0.168 0.000 1.263 152 Q HN 0.228 nan 8.270 nan 0.000 0.440 153 L N 3.581 124.762 121.223 -0.070 0.000 2.543 153 L HA 0.039 4.373 4.340 -0.009 0.000 0.285 153 L C -0.867 175.847 176.870 -0.260 0.000 1.236 153 L CA 1.358 55.809 54.840 -0.649 0.000 0.871 153 L CB 0.258 41.874 42.059 -0.737 0.000 1.121 153 L HN 0.606 nan 8.230 nan 0.000 0.501 154 K N 4.659 124.832 120.400 -0.379 0.000 2.352 154 K HA 0.795 5.110 4.320 -0.009 0.000 0.240 154 K C -1.012 175.399 176.600 -0.315 0.000 1.017 154 K CA -0.966 55.150 56.287 -0.285 0.000 0.851 154 K CB 2.145 34.456 32.500 -0.315 0.000 1.261 154 K HN 0.664 nan 8.250 nan 0.000 0.451 155 M N -1.753 117.702 119.600 -0.243 0.000 2.644 155 M HA 0.564 5.038 4.480 -0.009 0.000 0.273 155 M C -0.886 175.327 176.300 -0.145 0.000 1.253 155 M CA -0.408 54.778 55.300 -0.190 0.000 0.852 155 M CB 2.091 34.594 32.600 -0.162 0.000 1.708 155 M HN 0.481 nan 8.290 nan 0.000 0.471 156 T N -0.012 114.481 114.554 -0.102 0.000 2.739 156 T HA 0.820 5.164 4.350 -0.009 0.000 0.303 156 T C -1.947 172.721 174.700 -0.054 0.000 1.389 156 T CA -0.537 61.515 62.100 -0.079 0.000 1.001 156 T CB 1.687 70.508 68.868 -0.078 0.000 1.436 156 T HN 0.806 nan 8.240 nan 0.000 0.500 157 V N 2.570 122.453 119.914 -0.051 0.000 2.604 157 V HA 0.832 4.947 4.120 -0.009 0.000 0.305 157 V C -0.117 175.945 176.094 -0.052 0.000 1.043 157 V CA -0.472 61.800 62.300 -0.047 0.000 0.888 157 V CB 1.524 33.321 31.823 -0.044 0.000 0.995 157 V HN 0.873 nan 8.190 nan 0.000 0.429 158 V N 1.705 121.585 119.914 -0.058 0.000 3.141 158 V HA 0.742 4.856 4.120 -0.009 0.000 0.312 158 V C -0.912 175.139 176.094 -0.071 0.000 1.157 158 V CA -1.118 61.143 62.300 -0.064 0.000 1.041 158 V CB 2.399 34.197 31.823 -0.043 0.000 1.071 158 V HN 0.747 nan 8.190 nan 0.000 0.441 159 K N 1.954 122.313 120.400 -0.069 0.000 2.221 159 K HA 0.614 4.928 4.320 -0.009 0.000 0.258 159 K C -0.949 175.638 176.600 -0.022 0.000 0.944 159 K CA -0.673 55.585 56.287 -0.047 0.000 0.823 159 K CB 2.495 34.971 32.500 -0.040 0.000 1.113 159 K HN 0.624 nan 8.250 nan 0.000 0.431 160 L N 3.631 124.852 121.223 -0.003 0.000 2.490 160 L HA 0.192 4.526 4.340 -0.009 0.000 0.274 160 L C 0.327 177.261 176.870 0.107 0.000 1.201 160 L CA 0.225 55.087 54.840 0.036 0.000 0.869 160 L CB -0.052 42.030 42.059 0.038 0.000 1.123 160 L HN 0.425 nan 8.230 nan 0.000 0.484 161 I N 1.879 122.507 120.570 0.095 0.000 2.474 161 I HA 0.191 4.356 4.170 -0.009 0.000 0.294 161 I C 0.478 176.618 176.117 0.039 0.000 1.005 161 I CA -0.447 60.884 61.300 0.053 0.000 1.113 161 I CB 2.210 40.241 38.000 0.051 0.000 1.289 161 I HN 0.697 nan 8.210 nan 0.000 0.436 162 S N 4.164 119.800 115.700 -0.108 0.000 2.576 162 S HA 0.005 4.469 4.470 -0.009 0.000 0.272 162 S C 1.237 175.843 174.600 0.009 0.000 1.352 162 S CA -0.059 58.099 58.200 -0.071 0.000 1.021 162 S CB 0.603 63.600 63.200 -0.338 0.000 0.887 162 S HN 0.796 nan 8.310 nan 0.000 0.542 163 H N 2.616 121.678 119.070 -0.014 0.000 2.319 163 H HA -0.174 4.377 4.556 -0.008 0.000 0.299 163 H C 2.339 177.652 175.328 -0.025 0.000 1.092 163 H CA 2.197 58.250 56.048 0.008 0.000 1.302 163 H CB 0.004 29.785 29.762 0.031 0.000 1.373 163 H HN 0.869 nan 8.280 nan 0.000 0.497 164 R N 0.807 121.243 120.500 -0.106 0.000 2.115 164 R HA -0.098 4.237 4.340 -0.009 0.000 0.230 164 R C 2.206 178.369 176.300 -0.228 0.000 1.111 164 R CA 1.745 57.727 56.100 -0.198 0.000 0.976 164 R CB -0.366 29.866 30.300 -0.114 0.000 0.870 164 R HN 0.423 nan 8.270 nan 0.000 0.445 165 E N 0.188 120.227 120.200 -0.268 0.000 2.072 165 E HA -0.189 4.156 4.350 -0.009 0.000 0.191 165 E C 1.471 177.810 176.600 -0.434 0.000 0.985 165 E CA 1.318 57.490 56.400 -0.381 0.000 0.801 165 E CB -0.137 29.296 29.700 -0.445 0.000 0.750 165 E HN 0.448 nan 8.360 nan 0.000 0.452 166 c N 1.075 119.538 118.600 -0.229 0.000 2.448 166 c HA 0.022 4.587 4.570 -0.009 0.000 0.280 166 c C 2.218 176.338 174.090 0.050 0.000 1.398 166 c CA 0.519 56.827 56.329 -0.036 0.000 1.774 166 c CB -0.762 41.832 42.510 0.140 0.000 1.888 166 c HN 0.469 nan 8.230 nan 0.000 0.519 167 Q N 0.089 119.836 119.800 -0.089 0.000 2.415 167 Q HA 0.038 4.373 4.340 -0.009 0.000 0.206 167 Q C 0.414 176.394 176.000 -0.034 0.000 0.946 167 Q CA 0.358 56.118 55.803 -0.071 0.000 0.951 167 Q CB 0.029 28.625 28.738 -0.236 0.000 1.026 167 Q HN 0.687 nan 8.270 nan 0.000 0.510 168 Q N 0.927 120.705 119.800 -0.037 0.000 2.394 168 Q HA 0.036 4.371 4.340 -0.009 0.000 0.248 168 Q C -1.423 174.626 176.000 0.082 0.000 0.992 168 Q CA -1.466 54.341 55.803 0.007 0.000 0.888 168 Q CB 0.286 29.019 28.738 -0.009 0.000 1.257 168 Q HN 0.042 nan 8.270 nan 0.000 0.462 169 P HA -0.193 nan 4.420 nan 0.000 0.216 169 P C 0.408 177.639 177.300 -0.115 0.000 1.150 169 P CA 1.723 64.799 63.100 -0.041 0.000 0.843 169 P CB 0.173 31.811 31.700 -0.102 0.000 0.787 170 H N -3.206 115.901 119.070 0.062 0.000 2.551 170 H HA 0.069 4.620 4.556 -0.009 0.000 0.266 170 H C 1.313 176.544 175.328 -0.162 0.000 0.977 170 H CA 0.577 56.607 56.048 -0.030 0.000 1.163 170 H CB -0.295 29.440 29.762 -0.046 0.000 1.381 170 H HN 0.197 nan 8.280 nan 0.000 0.581 171 Y N -1.430 118.817 120.300 -0.089 0.000 3.098 171 Y HA 0.011 4.556 4.550 -0.009 0.000 0.204 171 Y C 0.845 176.542 175.900 -0.339 0.000 0.896 171 Y CA 0.517 58.448 58.100 -0.281 0.000 1.051 171 Y CB -0.117 38.248 38.460 -0.159 0.000 1.077 171 Y HN -0.024 nan 8.280 nan 0.000 0.463 172 Y N -0.014 120.435 120.300 0.249 0.000 2.527 172 Y HA 0.373 4.917 4.550 -0.009 0.000 0.247 172 Y C 1.092 177.079 175.900 0.146 0.000 1.138 172 Y CA -0.282 57.940 58.100 0.204 0.000 1.228 172 Y CB 0.332 38.971 38.460 0.299 0.000 1.252 172 Y HN 0.553 nan 8.280 nan 0.000 0.531 173 G N 0.534 109.458 108.800 0.206 0.000 2.582 173 G HA2 -0.349 3.606 3.960 -0.009 0.000 0.288 173 G HA3 -0.349 3.606 3.960 -0.009 0.000 0.288 173 G C 1.229 176.198 174.900 0.114 0.000 1.247 173 G CA 0.506 45.675 45.100 0.115 0.000 0.972 173 G HN 0.222 nan 8.290 nan 0.000 0.557 174 S N 0.828 116.580 115.700 0.087 0.000 2.607 174 S HA 0.078 4.543 4.470 -0.009 0.000 0.224 174 S C 1.836 176.514 174.600 0.129 0.000 0.969 174 S CA 1.468 59.723 58.200 0.091 0.000 0.927 174 S CB -0.076 63.159 63.200 0.059 0.000 0.772 174 S HN 0.565 nan 8.310 nan 0.000 0.533 175 E N 0.550 120.843 120.200 0.155 0.000 2.204 175 E HA -0.007 4.337 4.350 -0.009 0.000 0.194 175 E C 0.516 177.257 176.600 0.234 0.000 0.989 175 E CA 0.397 56.881 56.400 0.141 0.000 0.824 175 E CB 0.185 29.942 29.700 0.094 0.000 0.756 175 E HN 0.202 nan 8.360 nan 0.000 0.477 176 V N 1.797 121.913 119.914 0.337 0.000 2.439 176 V HA 0.183 4.298 4.120 -0.009 0.000 0.282 176 V C 0.120 176.437 176.094 0.373 0.000 1.039 176 V CA -0.223 62.318 62.300 0.402 0.000 0.913 176 V CB 1.427 33.499 31.823 0.414 0.000 0.983 176 V HN 0.226 nan 8.190 nan 0.000 0.460 177 T N 1.606 116.350 114.554 0.316 0.000 2.938 177 T HA 0.315 4.659 4.350 -0.009 0.000 0.285 177 T C 1.196 175.895 174.700 -0.001 0.000 1.028 177 T CA 0.201 62.437 62.100 0.227 0.000 1.005 177 T CB 1.341 70.291 68.868 0.137 0.000 1.157 177 T HN 0.830 nan 8.240 nan 0.000 0.550 178 T N -1.744 112.667 114.554 -0.238 0.000 3.051 178 T HA 0.036 4.381 4.350 -0.009 0.000 0.269 178 T C 1.271 175.851 174.700 -0.200 0.000 1.127 178 T CA 0.611 62.476 62.100 -0.392 0.000 1.107 178 T CB -0.461 68.228 68.868 -0.299 0.000 0.898 178 T HN 0.674 nan 8.240 nan 0.000 0.517 179 K N 0.413 120.718 120.400 -0.158 0.000 2.505 179 K HA 0.335 4.649 4.320 -0.009 0.000 0.192 179 K C 0.118 176.743 176.600 0.041 0.000 1.025 179 K CA 0.187 56.374 56.287 -0.168 0.000 1.086 179 K CB -0.075 32.234 32.500 -0.317 0.000 0.840 179 K HN 0.463 nan 8.250 nan 0.000 0.514 180 M N 0.718 120.360 119.600 0.071 0.000 2.572 180 M HA 0.407 4.881 4.480 -0.009 0.000 0.299 180 M C -1.122 175.251 176.300 0.123 0.000 1.205 180 M CA -0.760 54.621 55.300 0.135 0.000 0.876 180 M CB 2.377 35.082 32.600 0.175 0.000 1.728 180 M HN -0.155 nan 8.290 nan 0.000 0.458 181 L N 1.232 122.540 121.223 0.142 0.000 2.362 181 L HA 0.590 4.925 4.340 -0.009 0.000 0.275 181 L C -1.197 175.782 176.870 0.182 0.000 0.998 181 L CA -0.747 54.181 54.840 0.147 0.000 0.820 181 L CB 1.985 44.120 42.059 0.127 0.000 1.270 181 L HN 0.761 nan 8.230 nan 0.000 0.415 182 c N 2.692 121.390 118.600 0.163 0.000 2.358 182 c HA 0.916 5.481 4.570 -0.009 0.000 0.342 182 c C 0.443 174.630 174.090 0.161 0.000 1.234 182 c CA -0.500 55.943 56.329 0.190 0.000 1.969 182 c CB 0.838 43.465 42.510 0.196 0.000 2.346 182 c HN 0.884 nan 8.230 nan 0.000 0.525 183 A N 1.686 124.627 122.820 0.200 0.000 2.520 183 A HA 0.980 5.294 4.320 -0.009 0.000 0.298 183 A C -0.776 176.891 177.584 0.138 0.000 1.051 183 A CA 0.061 52.151 52.037 0.088 0.000 0.690 183 A CB 1.298 20.228 19.000 -0.116 0.000 1.281 183 A HN 1.718 nan 8.150 nan 0.000 0.402 184 A N 0.893 123.736 122.820 0.039 0.000 2.581 184 A HA 0.732 5.047 4.320 -0.009 0.000 0.290 184 A C -1.623 175.860 177.584 -0.168 0.000 1.119 184 A CA -0.373 51.653 52.037 -0.018 0.000 0.670 184 A CB 0.899 19.910 19.000 0.018 0.000 1.280 184 A HN 0.917 nan 8.150 nan 0.000 0.425 185 D N 0.009 120.269 120.400 -0.233 0.000 2.264 185 D HA 0.515 5.150 4.640 -0.009 0.000 0.250 185 D C -1.699 174.229 176.300 -0.621 0.000 1.113 185 D CA -1.587 52.240 54.000 -0.288 0.000 0.871 185 D CB 1.384 42.082 40.800 -0.169 0.000 1.167 185 D HN 0.067 nan 8.370 nan 0.000 0.447 186 P HA -0.146 nan 4.420 nan 0.000 0.217 186 P C 0.744 177.656 177.300 -0.647 0.000 1.148 186 P CA 1.045 63.800 63.100 -0.574 0.000 0.828 186 P CB 0.251 31.790 31.700 -0.269 0.000 0.783 187 Q N -3.004 116.555 119.800 -0.401 0.000 2.360 187 Q HA 0.021 4.355 4.340 -0.009 0.000 0.202 187 Q C 0.034 176.011 176.000 -0.037 0.000 0.915 187 Q CA 0.073 55.764 55.803 -0.187 0.000 0.943 187 Q CB -0.367 28.326 28.738 -0.074 0.000 1.064 187 Q HN 0.394 nan 8.270 nan 0.000 0.511 188 W N 0.609 121.905 121.300 -0.008 0.000 4.849 188 W HA -0.261 4.393 4.660 -0.009 0.000 0.358 188 W C 0.866 177.376 176.519 -0.014 0.000 1.331 188 W CA 0.189 57.526 57.345 -0.014 0.000 0.844 188 W CB -1.324 28.120 29.460 -0.028 0.000 2.434 188 W HN 0.059 nan 8.180 nan 0.000 1.458 189 K N -1.004 119.455 120.400 0.098 0.000 2.360 189 K HA 0.241 4.556 4.320 -0.009 0.000 0.196 189 K C 0.805 177.423 176.600 0.030 0.000 1.049 189 K CA 0.750 57.072 56.287 0.060 0.000 1.049 189 K CB 0.969 33.481 32.500 0.021 0.000 0.881 189 K HN 0.098 nan 8.250 nan 0.000 0.542 190 T N 0.172 114.739 114.554 0.022 0.000 2.916 190 T HA 0.518 4.863 4.350 -0.009 0.000 0.305 190 T C -2.115 172.603 174.700 0.030 0.000 1.119 190 T CA -0.483 61.620 62.100 0.005 0.000 1.008 190 T CB 1.696 70.546 68.868 -0.031 0.000 1.129 190 T HN 0.050 nan 8.240 nan 0.000 0.480 191 D N 0.365 120.783 120.400 0.030 0.000 2.755 191 D HA 0.356 4.990 4.640 -0.009 0.000 0.277 191 D C -0.573 175.752 176.300 0.042 0.000 1.261 191 D CA -0.200 53.838 54.000 0.064 0.000 0.759 191 D CB 1.353 42.212 40.800 0.098 0.000 1.279 191 D HN 0.611 nan 8.370 nan 0.000 0.420 192 S N -0.304 115.439 115.700 0.071 0.000 2.600 192 S HA 0.615 5.079 4.470 -0.009 0.000 0.265 192 S C 0.248 174.858 174.600 0.018 0.000 1.325 192 S CA -0.503 57.721 58.200 0.039 0.000 1.002 192 S CB 1.193 64.430 63.200 0.062 0.000 0.921 192 S HN 0.702 nan 8.310 nan 0.000 0.554 193 c N -0.028 118.571 118.600 -0.002 0.000 3.336 193 c HA 0.478 5.043 4.570 -0.009 0.000 0.339 193 c C -0.683 173.410 174.090 0.004 0.000 1.468 193 c CA -0.609 55.725 56.329 0.008 0.000 1.287 193 c CB 1.168 43.684 42.510 0.010 0.000 1.682 193 c HN 1.080 nan 8.230 nan 0.000 0.451 194 Q N 0.658 120.483 119.800 0.043 0.000 2.398 194 Q HA 0.347 4.681 4.340 -0.009 0.000 0.329 194 Q C 1.105 177.106 176.000 0.002 0.000 1.079 194 Q CA 2.087 57.941 55.803 0.085 0.000 1.041 194 Q CB 0.012 28.848 28.738 0.163 0.000 1.084 194 Q HN 1.668 nan 8.270 nan 0.000 0.386 195 G N 3.702 112.529 108.800 0.045 0.000 2.259 195 G HA2 -0.210 3.744 3.960 -0.009 0.000 0.217 195 G HA3 -0.210 3.744 3.960 -0.009 0.000 0.217 195 G C 0.399 175.318 174.900 0.032 0.000 1.001 195 G CA 0.178 45.229 45.100 -0.083 0.000 0.627 195 G HN 0.733 nan 8.290 nan 0.000 0.501 196 D N 1.416 121.821 120.400 0.008 0.000 2.347 196 D HA 0.169 4.803 4.640 -0.009 0.000 0.213 196 D C 1.349 177.716 176.300 0.111 0.000 0.985 196 D CA 0.830 54.879 54.000 0.080 0.000 0.879 196 D CB 0.074 40.892 40.800 0.029 0.000 0.919 196 D HN 0.415 nan 8.370 nan 0.000 0.526 197 S N -0.478 115.265 115.700 0.072 0.000 2.558 197 S HA 0.300 4.764 4.470 -0.009 0.000 0.291 197 S C 1.629 176.203 174.600 -0.042 0.000 1.306 197 S CA 0.583 58.794 58.200 0.019 0.000 1.056 197 S CB 1.108 64.320 63.200 0.019 0.000 0.836 197 S HN 0.449 nan 8.310 nan 0.000 0.504 198 G N 1.797 110.565 108.800 -0.054 0.000 2.253 198 G HA2 -0.201 3.753 3.960 -0.009 0.000 0.251 198 G HA3 -0.201 3.753 3.960 -0.009 0.000 0.251 198 G C 0.464 175.417 174.900 0.088 0.000 0.998 198 G CA 0.001 45.079 45.100 -0.038 0.000 0.621 198 G HN 1.149 nan 8.290 nan 0.000 0.524 199 G N 0.966 109.870 108.800 0.173 0.000 2.651 199 G HA2 0.566 4.520 3.960 -0.009 0.000 0.260 199 G HA3 0.566 4.520 3.960 -0.009 0.000 0.260 199 G C -1.821 173.255 174.900 0.294 0.000 1.216 199 G CA -0.170 45.116 45.100 0.311 0.000 0.913 199 G HN 0.374 nan 8.290 nan 0.000 0.535 200 P HA 0.179 nan 4.420 nan 0.000 0.276 200 P C -0.860 176.571 177.300 0.219 0.000 1.235 200 P CA -0.314 62.964 63.100 0.296 0.000 0.772 200 P CB 1.594 33.556 31.700 0.436 0.000 0.871 201 L N 5.537 126.836 121.223 0.126 0.000 2.295 201 L HA 0.362 4.696 4.340 -0.009 0.000 0.281 201 L C -0.943 175.903 176.870 -0.040 0.000 1.018 201 L CA -0.579 54.244 54.840 -0.028 0.000 0.841 201 L CB 1.130 43.018 42.059 -0.285 0.000 1.218 201 L HN 0.060 nan 8.230 nan 0.000 0.424 202 V N 4.647 124.550 119.914 -0.018 0.000 2.435 202 V HA 0.475 4.590 4.120 -0.009 0.000 0.290 202 V C -0.452 175.604 176.094 -0.064 0.000 1.030 202 V CA -0.369 61.892 62.300 -0.064 0.000 0.881 202 V CB 1.462 33.254 31.823 -0.052 0.000 0.983 202 V HN 0.886 nan 8.190 nan 0.000 0.445 203 c N 3.255 121.805 118.600 -0.084 0.000 2.441 203 c HA 0.534 5.098 4.570 -0.009 0.000 0.318 203 c C 0.607 174.658 174.090 -0.066 0.000 1.222 203 c CA -0.794 55.495 56.329 -0.067 0.000 1.474 203 c CB 1.421 43.892 42.510 -0.066 0.000 2.125 203 c HN 0.830 nan 8.230 nan 0.000 0.479 204 S N 2.398 118.069 115.700 -0.048 0.000 2.448 204 S HA 0.533 4.998 4.470 -0.009 0.000 0.279 204 S C -0.763 173.812 174.600 -0.041 0.000 1.195 204 S CA -0.238 57.937 58.200 -0.042 0.000 1.051 204 S CB -0.140 63.045 63.200 -0.025 0.000 0.948 204 S HN 0.590 nan 8.310 nan 0.000 0.493 205 L N 5.495 126.692 121.223 -0.042 0.000 2.372 205 L HA 0.477 4.812 4.340 -0.009 0.000 0.273 205 L C 0.141 176.994 176.870 -0.030 0.000 0.989 205 L CA 0.483 55.301 54.840 -0.036 0.000 0.841 205 L CB 0.919 42.956 42.059 -0.037 0.000 1.225 205 L HN 0.918 nan 8.230 nan 0.000 0.414 206 Q N 3.883 123.667 119.800 -0.026 0.000 2.475 206 Q HA -0.183 4.152 4.340 -0.009 0.000 0.280 206 Q C 1.027 177.016 176.000 -0.019 0.000 1.234 206 Q CA 1.240 57.030 55.803 -0.021 0.000 0.873 206 Q CB -1.442 27.286 28.738 -0.017 0.000 1.256 206 Q HN 1.313 nan 8.270 nan 0.000 0.475 207 G N -1.071 107.718 108.800 -0.020 0.000 2.232 207 G HA2 -0.324 3.630 3.960 -0.009 0.000 0.226 207 G HA3 -0.324 3.630 3.960 -0.009 0.000 0.226 207 G C -0.036 174.853 174.900 -0.018 0.000 0.996 207 G CA 0.021 45.111 45.100 -0.016 0.000 0.626 207 G HN 0.323 nan 8.290 nan 0.000 0.509 208 R N 1.098 121.582 120.500 -0.027 0.000 2.514 208 R HA 0.728 5.063 4.340 -0.009 0.000 0.301 208 R C 0.598 176.862 176.300 -0.060 0.000 0.962 208 R CA -1.173 54.904 56.100 -0.037 0.000 0.882 208 R CB 0.308 30.585 30.300 -0.039 0.000 1.143 208 R HN 0.079 nan 8.270 nan 0.000 0.452 209 M N 3.806 123.361 119.600 -0.076 0.000 2.303 209 M HA 0.134 4.609 4.480 -0.009 0.000 0.350 209 M C -0.483 175.699 176.300 -0.196 0.000 1.518 209 M CA 0.844 56.063 55.300 -0.136 0.000 1.070 209 M CB 0.197 32.703 32.600 -0.157 0.000 1.910 209 M HN 0.614 nan 8.290 nan 0.000 0.458 210 T N 3.739 118.184 114.554 -0.183 0.000 2.893 210 T HA 0.431 4.776 4.350 -0.009 0.000 0.293 210 T C -0.471 174.122 174.700 -0.177 0.000 1.027 210 T CA -0.735 61.267 62.100 -0.164 0.000 0.988 210 T CB 2.102 70.913 68.868 -0.095 0.000 1.043 210 T HN 0.536 nan 8.240 nan 0.000 0.461 211 L N 3.297 124.421 121.223 -0.166 0.000 2.404 211 L HA 0.308 4.643 4.340 -0.009 0.000 0.277 211 L C 1.237 178.081 176.870 -0.044 0.000 1.184 211 L CA 0.707 55.477 54.840 -0.115 0.000 1.013 211 L CB -0.526 41.479 42.059 -0.089 0.000 1.318 211 L HN 0.773 nan 8.230 nan 0.000 0.435 212 T N 2.137 116.666 114.554 -0.042 0.000 2.978 212 T HA 0.287 4.631 4.350 -0.009 0.000 0.262 212 T C 0.668 175.385 174.700 0.028 0.000 1.063 212 T CA 0.769 62.861 62.100 -0.014 0.000 1.140 212 T CB 0.096 68.938 68.868 -0.042 0.000 0.886 212 T HN 0.670 nan 8.240 nan 0.000 0.470 213 G N -0.059 108.760 108.800 0.032 0.000 2.694 213 G HA2 0.692 4.646 3.960 -0.009 0.000 0.290 213 G HA3 0.692 4.646 3.960 -0.009 0.000 0.290 213 G C -1.802 173.206 174.900 0.179 0.000 1.386 213 G CA -0.761 44.408 45.100 0.114 0.000 0.872 213 G HN 0.256 nan 8.290 nan 0.000 0.475 214 I N 0.676 121.395 120.570 0.248 0.000 2.499 214 I HA 0.243 4.407 4.170 -0.009 0.000 0.288 214 I C -0.047 176.199 176.117 0.216 0.000 1.048 214 I CA -1.040 60.384 61.300 0.207 0.000 1.062 214 I CB 2.406 40.464 38.000 0.098 0.000 1.238 214 I HN 0.163 nan 8.210 nan 0.000 0.426 215 V N 5.082 125.106 119.914 0.183 0.000 2.509 215 V HA -0.035 4.080 4.120 -0.009 0.000 0.297 215 V C 0.852 176.894 176.094 -0.086 0.000 1.014 215 V CA 0.790 63.040 62.300 -0.084 0.000 1.127 215 V CB 0.687 32.524 31.823 0.023 0.000 0.925 215 V HN 0.978 nan 8.190 nan 0.000 0.480 216 S N 5.005 120.585 115.700 -0.199 0.000 3.249 216 S HA 0.320 4.785 4.470 -0.009 0.000 0.237 216 S C -0.101 174.481 174.600 -0.030 0.000 1.007 216 S CA -0.085 58.115 58.200 0.001 0.000 0.811 216 S CB 0.589 63.837 63.200 0.080 0.000 0.832 216 S HN 0.879 nan 8.310 nan 0.000 0.573 217 W N 0.234 121.336 121.300 -0.329 0.000 3.137 217 W HA 0.661 5.315 4.660 -0.010 0.000 0.324 217 W C -0.688 175.686 176.519 -0.240 0.000 1.253 217 W CA -0.712 56.429 57.345 -0.340 0.000 1.183 217 W CB 0.433 29.682 29.460 -0.352 0.000 1.424 217 W HN 0.475 nan 8.180 nan 0.000 0.566 218 G N 1.463 110.342 108.800 0.131 0.000 2.601 218 G HA2 0.476 4.430 3.960 -0.009 0.000 0.291 218 G HA3 0.476 4.430 3.960 -0.009 0.000 0.291 218 G C -2.249 172.799 174.900 0.246 0.000 1.456 218 G CA -1.308 43.846 45.100 0.090 0.000 0.804 218 G HN 0.575 nan 8.290 nan 0.000 0.499 219 R N 0.503 121.199 120.500 0.328 0.000 2.207 219 R HA 0.621 4.955 4.340 -0.009 0.000 0.334 219 R C 0.902 177.284 176.300 0.137 0.000 1.013 219 R CA 1.105 57.355 56.100 0.251 0.000 0.858 219 R CB 0.225 30.727 30.300 0.337 0.000 1.094 219 R HN 2.232 nan 8.270 nan 0.000 0.457 220 G N 2.433 111.291 108.800 0.096 0.000 2.752 220 G HA2 -0.260 3.695 3.960 -0.009 0.000 0.234 220 G HA3 -0.260 3.695 3.960 -0.009 0.000 0.234 220 G C -0.946 173.994 174.900 0.067 0.000 1.367 220 G CA -0.183 44.955 45.100 0.063 0.000 0.879 220 G HN 0.824 nan 8.290 nan 0.000 0.563 221 c N -0.054 118.580 118.600 0.056 0.000 2.364 221 c HA 0.844 5.408 4.570 -0.009 0.000 0.324 221 c C 1.037 175.167 174.090 0.066 0.000 1.234 221 c CA 0.670 57.036 56.329 0.061 0.000 1.417 221 c CB 0.209 42.750 42.510 0.051 0.000 2.101 221 c HN 2.663 nan 8.230 nan 0.000 0.466 222 A N 3.395 126.276 122.820 0.102 0.000 2.846 222 A HA -0.159 4.156 4.320 -0.009 0.000 0.287 222 A C -0.209 177.450 177.584 0.126 0.000 1.469 222 A CA 0.639 52.766 52.037 0.150 0.000 0.757 222 A CB -2.066 17.000 19.000 0.109 0.000 1.033 222 A HN 0.830 nan 8.150 nan 0.000 0.516 223 L N -0.315 120.933 121.223 0.043 0.000 2.322 223 L HA 0.394 4.728 4.340 -0.009 0.000 0.279 223 L C 0.976 177.574 176.870 -0.454 0.000 1.036 223 L CA -0.799 53.967 54.840 -0.124 0.000 0.807 223 L CB 1.361 43.331 42.059 -0.148 0.000 1.226 223 L HN 0.470 nan 8.230 nan 0.000 0.433 224 K N 2.508 122.481 120.400 -0.711 0.000 2.530 224 K HA -0.116 4.199 4.320 -0.009 0.000 0.280 224 K C -0.215 175.492 176.600 -1.489 0.000 1.004 224 K CA 0.374 55.738 56.287 -1.538 0.000 1.071 224 K CB 0.216 32.197 32.500 -0.865 0.000 0.876 224 K HN 0.656 nan 8.250 nan 0.000 0.487 225 D N 2.109 121.161 120.400 -2.246 0.000 3.059 225 D HA -0.153 4.481 4.640 -0.009 0.000 0.220 225 D C -0.890 174.664 176.300 -1.245 0.000 1.169 225 D CA 1.154 54.192 54.000 -1.602 0.000 0.902 225 D CB -0.343 39.748 40.800 -1.181 0.000 1.116 225 D HN 0.506 nan 8.370 nan 0.000 0.417 226 K N -0.035 119.859 120.400 -0.844 0.000 2.624 226 K HA 0.368 4.682 4.320 -0.009 0.000 0.200 226 K C -2.555 174.049 176.600 0.008 0.000 1.036 226 K CA -1.509 54.505 56.287 -0.455 0.000 1.029 226 K CB 1.626 33.973 32.500 -0.255 0.000 1.317 226 K HN 0.045 nan 8.250 nan 0.000 0.555 227 P HA -0.022 nan 4.420 nan 0.000 0.270 227 P C 0.508 177.957 177.300 0.249 0.000 1.227 227 P CA -0.081 63.223 63.100 0.341 0.000 0.788 227 P CB 0.611 32.525 31.700 0.356 0.000 0.926 228 G N 0.166 109.083 108.800 0.195 0.000 2.442 228 G HA2 0.401 4.355 3.960 -0.009 0.000 0.249 228 G HA3 0.401 4.355 3.960 -0.009 0.000 0.249 228 G C -0.728 174.095 174.900 -0.129 0.000 1.263 228 G CA -0.221 44.881 45.100 0.003 0.000 0.846 228 G HN 0.327 nan 8.290 nan 0.000 0.555 229 V N 2.317 121.845 119.914 -0.643 0.000 2.513 229 V HA 0.471 4.585 4.120 -0.009 0.000 0.299 229 V C -0.922 174.720 176.094 -0.754 0.000 1.035 229 V CA -0.681 61.187 62.300 -0.720 0.000 0.889 229 V CB 1.163 32.006 31.823 -1.633 0.000 0.988 229 V HN 0.660 nan 8.190 nan 0.000 0.440 230 Y N 0.636 120.832 120.300 -0.174 0.000 2.409 230 Y HA 0.442 4.986 4.550 -0.010 0.000 0.343 230 Y C 0.823 176.735 175.900 0.020 0.000 0.973 230 Y CA -0.876 57.197 58.100 -0.045 0.000 1.064 230 Y CB 1.906 40.358 38.460 -0.012 0.000 1.207 230 Y HN 0.555 nan 8.280 nan 0.000 0.452 231 T N 3.431 118.084 114.554 0.165 0.000 2.867 231 T HA 0.050 4.394 4.350 -0.009 0.000 0.297 231 T C 0.216 175.045 174.700 0.216 0.000 0.989 231 T CA -0.237 61.962 62.100 0.166 0.000 1.159 231 T CB -0.024 68.867 68.868 0.037 0.000 0.928 231 T HN 0.442 nan 8.240 nan 0.000 0.538 232 R N 3.878 124.540 120.500 0.270 0.000 2.248 232 R HA 0.234 4.568 4.340 -0.009 0.000 0.337 232 R C 0.947 177.451 176.300 0.341 0.000 1.106 232 R CA -0.320 55.922 56.100 0.237 0.000 0.959 232 R CB -0.027 30.376 30.300 0.170 0.000 1.075 232 R HN 0.521 nan 8.270 nan 0.000 0.480 233 V N 2.965 123.029 119.914 0.250 0.000 2.392 233 V HA -0.288 3.827 4.120 -0.009 0.000 0.249 233 V C 2.197 178.437 176.094 0.243 0.000 1.059 233 V CA 2.328 64.784 62.300 0.260 0.000 1.051 233 V CB -0.384 31.521 31.823 0.138 0.000 0.658 233 V HN 0.922 nan 8.190 nan 0.000 0.455 234 S N -0.277 115.505 115.700 0.136 0.000 2.447 234 S HA -0.278 4.187 4.470 -0.009 0.000 0.233 234 S C 1.880 176.466 174.600 -0.022 0.000 1.006 234 S CA 1.595 59.814 58.200 0.033 0.000 0.957 234 S CB -0.709 62.482 63.200 -0.015 0.000 0.773 234 S HN 0.804 nan 8.310 nan 0.000 0.507 235 H N 0.613 119.640 119.070 -0.072 0.000 2.457 235 H HA 0.135 4.687 4.556 -0.006 0.000 0.294 235 H C 0.864 175.992 175.328 -0.333 0.000 1.064 235 H CA 1.444 57.329 56.048 -0.271 0.000 1.330 235 H CB -0.316 29.158 29.762 -0.481 0.000 1.395 235 H HN 0.529 nan 8.280 nan 0.000 0.541 236 F N -0.389 119.573 119.950 0.020 0.000 2.693 236 F HA 0.156 4.677 4.527 -0.010 0.000 0.303 236 F C 1.550 177.418 175.800 0.113 0.000 1.097 236 F CA -0.204 57.840 58.000 0.075 0.000 1.330 236 F CB 0.204 39.296 39.000 0.154 0.000 1.067 236 F HN 0.104 nan 8.300 nan 0.000 0.565 237 L N 0.643 121.940 121.223 0.123 0.000 2.013 237 L HA -0.190 4.145 4.340 -0.009 0.000 0.212 237 L C -0.329 176.579 176.870 0.065 0.000 1.073 237 L CA 1.648 56.529 54.840 0.068 0.000 0.753 237 L CB -1.785 40.254 42.059 -0.033 0.000 0.890 237 L HN 0.088 nan 8.230 nan 0.000 0.432 238 P HA -0.222 nan 4.420 nan 0.000 0.215 238 P C 1.187 178.570 177.300 0.138 0.000 1.153 238 P CA 1.323 64.451 63.100 0.045 0.000 0.853 238 P CB -0.107 31.595 31.700 0.002 0.000 0.788 239 W N 0.329 121.681 121.300 0.086 0.000 2.355 239 W HA -0.133 4.524 4.660 -0.007 0.000 0.309 239 W C 2.013 178.625 176.519 0.155 0.000 1.206 239 W CA 1.337 58.793 57.345 0.184 0.000 1.284 239 W CB -0.773 28.863 29.460 0.292 0.000 1.145 239 W HN -0.217 nan 8.180 nan 0.000 0.502 240 I N 0.293 121.039 120.570 0.294 0.000 2.163 240 I HA -0.339 3.825 4.170 -0.009 0.000 0.243 240 I C 2.778 178.779 176.117 -0.193 0.000 1.085 240 I CA 1.726 63.045 61.300 0.031 0.000 1.347 240 I CB -0.740 37.350 38.000 0.150 0.000 1.044 240 I HN -0.003 nan 8.210 nan 0.000 0.408 241 R N 0.989 121.422 120.500 -0.112 0.000 2.080 241 R HA -0.197 4.138 4.340 -0.009 0.000 0.236 241 R C 2.534 178.702 176.300 -0.221 0.000 1.137 241 R CA 2.256 58.262 56.100 -0.156 0.000 0.943 241 R CB -0.216 30.028 30.300 -0.094 0.000 0.846 241 R HN 0.466 nan 8.270 nan 0.000 0.431 242 S N -0.775 114.792 115.700 -0.221 0.000 2.453 242 S HA -0.083 4.381 4.470 -0.009 0.000 0.231 242 S C 1.482 175.793 174.600 -0.482 0.000 1.005 242 S CA 0.634 58.652 58.200 -0.302 0.000 0.949 242 S CB -0.275 62.763 63.200 -0.270 0.000 0.774 242 S HN 0.480 nan 8.310 nan 0.000 0.510 243 H N 1.804 120.542 119.070 -0.554 0.000 2.539 243 H HA 0.211 4.763 4.556 -0.007 0.000 0.269 243 H C 0.801 175.726 175.328 -0.672 0.000 0.980 243 H CA 0.974 56.650 56.048 -0.621 0.000 1.152 243 H CB 0.277 29.471 29.762 -0.947 0.000 1.407 243 H HN 0.636 nan 8.280 nan 0.000 0.564 244 T N 0.000 114.176 114.554 -0.630 0.000 3.816 244 T HA 0.000 4.344 4.350 -0.009 0.000 0.228 244 T CA 0.000 61.515 62.100 -0.975 0.000 1.349 244 T CB 0.000 68.151 68.868 -1.196 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658