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 1owd_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 0.000 176.034 176.117 -0.139 0.000 1.063 1 I CA 0.000 61.208 61.300 -0.154 0.000 1.566 1 I CB 0.000 37.875 38.000 -0.209 0.000 1.214 2 I N 4.476 124.994 120.570 -0.086 0.000 2.395 2 I HA 0.525 4.689 4.170 -0.010 0.000 0.289 2 I C 1.309 177.381 176.117 -0.076 0.000 1.023 2 I CA 0.865 62.128 61.300 -0.063 0.000 1.350 2 I CB 0.614 38.603 38.000 -0.018 0.000 1.409 2 I HN 0.897 nan 8.210 nan 0.000 0.507 3 G N 4.890 113.640 108.800 -0.082 0.000 2.564 3 G HA2 0.069 4.023 3.960 -0.010 0.000 0.273 3 G HA3 0.069 4.023 3.960 -0.010 0.000 0.273 3 G C 0.411 175.228 174.900 -0.139 0.000 1.242 3 G CA 0.217 45.267 45.100 -0.084 0.000 0.951 3 G HN 1.680 nan 8.290 nan 0.000 0.564 4 G N -1.386 107.346 108.800 -0.113 0.000 2.553 4 G HA2 0.231 4.185 3.960 -0.010 0.000 0.242 4 G HA3 0.231 4.185 3.960 -0.010 0.000 0.242 4 G C -0.266 174.538 174.900 -0.160 0.000 1.277 4 G CA 1.149 46.166 45.100 -0.138 0.000 0.910 4 G HN 1.719 nan 8.290 nan 0.000 0.576 5 E N -1.199 118.885 120.200 -0.194 0.000 2.383 5 E HA 0.582 4.925 4.350 -0.010 0.000 0.275 5 E C -0.795 175.663 176.600 -0.237 0.000 0.918 5 E CA -0.846 55.462 56.400 -0.154 0.000 0.764 5 E CB 1.624 31.292 29.700 -0.054 0.000 1.252 5 E HN 0.322 nan 8.360 nan 0.000 0.449 6 F N 0.708 120.610 119.950 -0.080 0.000 2.435 6 F HA 0.380 4.901 4.527 -0.010 0.000 0.316 6 F C 1.128 176.864 175.800 -0.105 0.000 1.220 6 F CA 0.566 58.507 58.000 -0.099 0.000 1.241 6 F CB 1.203 40.160 39.000 -0.071 0.000 1.234 6 F HN 0.313 nan 8.300 nan 0.000 0.569 7 T N -1.081 113.513 114.554 0.067 0.000 2.661 7 T HA 0.536 4.880 4.350 -0.010 0.000 0.305 7 T C -1.095 173.587 174.700 -0.030 0.000 1.441 7 T CA -0.378 61.710 62.100 -0.019 0.000 0.999 7 T CB 1.056 69.861 68.868 -0.105 0.000 1.650 7 T HN 0.838 nan 8.240 nan 0.000 0.489 8 T N -0.067 114.455 114.554 -0.053 0.000 2.916 8 T HA 0.554 4.898 4.350 -0.010 0.000 0.292 8 T C 1.119 175.778 174.700 -0.068 0.000 1.055 8 T CA -0.585 61.493 62.100 -0.036 0.000 1.009 8 T CB 1.306 70.168 68.868 -0.010 0.000 1.118 8 T HN 0.478 nan 8.240 nan 0.000 0.497 9 I N 1.496 122.049 120.570 -0.028 0.000 2.423 9 I HA -0.129 4.035 4.170 -0.010 0.000 0.254 9 I C 2.419 178.494 176.117 -0.069 0.000 1.151 9 I CA 1.836 63.116 61.300 -0.032 0.000 1.421 9 I CB -0.621 37.420 38.000 0.068 0.000 1.079 9 I HN 0.934 nan 8.210 nan 0.000 0.431 10 E N -0.632 119.543 120.200 -0.042 0.000 2.267 10 E HA -0.256 4.088 4.350 -0.010 0.000 0.197 10 E C 1.600 178.149 176.600 -0.084 0.000 0.998 10 E CA 1.780 58.155 56.400 -0.042 0.000 0.830 10 E CB -0.803 28.889 29.700 -0.014 0.000 0.751 10 E HN 0.688 nan 8.360 nan 0.000 0.491 11 N N -0.152 118.476 118.700 -0.120 0.000 2.415 11 N HA -0.012 4.722 4.740 -0.010 0.000 0.176 11 N C 0.206 175.530 175.510 -0.310 0.000 1.042 11 N CA 0.264 53.224 53.050 -0.149 0.000 0.902 11 N CB 0.387 38.804 38.487 -0.117 0.000 0.986 11 N HN 0.071 nan 8.380 nan 0.000 0.447 12 Q N 0.457 120.007 119.800 -0.416 0.000 2.831 12 Q HA 0.182 4.516 4.340 -0.010 0.000 0.366 12 Q C -2.053 173.493 176.000 -0.757 0.000 0.899 12 Q CA -1.416 53.906 55.803 -0.803 0.000 0.987 12 Q CB 1.127 29.538 28.738 -0.546 0.000 1.382 12 Q HN 0.312 nan 8.270 nan 0.000 0.403 13 P HA -0.150 nan 4.420 nan 0.000 0.222 13 P C 0.538 177.800 177.300 -0.062 0.000 1.142 13 P CA 1.254 64.224 63.100 -0.217 0.000 0.788 13 P CB -0.075 31.598 31.700 -0.045 0.000 0.767 14 W N -2.258 119.126 121.300 0.140 0.000 3.220 14 W HA 0.401 5.056 4.660 -0.008 0.000 0.328 14 W C 0.300 176.913 176.519 0.156 0.000 1.205 14 W CA -1.221 56.199 57.345 0.124 0.000 1.773 14 W CB -1.317 28.202 29.460 0.098 0.000 1.086 14 W HN -0.295 nan 8.180 nan 0.000 0.622 15 F N 3.194 123.061 119.950 -0.139 0.000 2.484 15 F HA 0.520 5.041 4.527 -0.010 0.000 0.360 15 F C 0.150 176.037 175.800 0.145 0.000 1.101 15 F CA -1.201 56.823 58.000 0.039 0.000 1.251 15 F CB 0.734 39.686 39.000 -0.081 0.000 1.132 15 F HN 0.006 nan 8.300 nan 0.000 0.570 16 A N 5.204 127.569 122.820 -0.757 0.000 2.330 16 A HA 0.787 5.101 4.320 -0.010 0.000 0.313 16 A C -1.034 176.213 177.584 -0.562 0.000 1.124 16 A CA -0.396 51.392 52.037 -0.415 0.000 0.774 16 A CB 0.628 19.524 19.000 -0.175 0.000 1.198 16 A HN 1.163 nan 8.150 nan 0.000 0.465 17 A N 3.286 126.099 122.820 -0.011 0.000 2.260 17 A HA 0.636 4.950 4.320 -0.010 0.000 0.312 17 A C -0.331 177.378 177.584 0.209 0.000 1.321 17 A CA -0.255 51.954 52.037 0.286 0.000 0.928 17 A CB -0.294 19.136 19.000 0.717 0.000 1.158 17 A HN 0.726 nan 8.150 nan 0.000 0.542 18 I N 3.518 124.001 120.570 -0.146 0.000 2.307 18 I HA 0.330 4.494 4.170 -0.010 0.000 0.289 18 I C -0.787 175.194 176.117 -0.225 0.000 1.021 18 I CA -0.276 61.002 61.300 -0.036 0.000 1.224 18 I CB 0.464 38.480 38.000 0.025 0.000 1.376 18 I HN 0.611 nan 8.210 nan 0.000 0.470 19 Y N 5.030 125.362 120.300 0.053 0.000 2.631 19 Y HA 0.688 5.231 4.550 -0.010 0.000 0.328 19 Y C 0.180 176.131 175.900 0.084 0.000 1.118 19 Y CA -1.047 57.082 58.100 0.048 0.000 1.206 19 Y CB 1.301 39.839 38.460 0.129 0.000 1.337 19 Y HN 0.439 nan 8.280 nan 0.000 0.515 20 R N 0.973 121.580 120.500 0.178 0.000 2.533 20 R HA 0.467 4.801 4.340 -0.010 0.000 0.288 20 R C -1.444 174.817 176.300 -0.064 0.000 1.039 20 R CA -0.774 55.257 56.100 -0.115 0.000 0.909 20 R CB 1.191 31.280 30.300 -0.352 0.000 1.195 20 R HN 0.765 nan 8.270 nan 0.000 0.438 21 R N 2.762 123.184 120.500 -0.130 0.000 2.438 21 R HA 0.172 4.506 4.340 -0.010 0.000 0.287 21 R C -0.102 176.124 176.300 -0.124 0.000 1.077 21 R CA -0.170 55.905 56.100 -0.042 0.000 1.034 21 R CB 0.744 31.009 30.300 -0.059 0.000 0.993 21 R HN 0.663 nan 8.270 nan 0.000 0.459 22 H N 0.835 119.846 119.070 -0.100 0.000 2.923 22 H HA 0.205 4.755 4.556 -0.010 0.000 0.290 22 H C 1.726 177.016 175.328 -0.063 0.000 1.365 22 H CA 0.964 56.953 56.048 -0.100 0.000 1.982 22 H CB -0.429 29.285 29.762 -0.081 0.000 1.551 22 H HN 0.814 nan 8.280 nan 0.000 0.591 23 G N -0.619 108.197 108.800 0.027 0.000 2.650 23 G HA2 -0.315 3.639 3.960 -0.010 0.000 0.246 23 G HA3 -0.315 3.639 3.960 -0.010 0.000 0.246 23 G C 1.390 176.298 174.900 0.012 0.000 0.999 23 G CA 1.930 47.040 45.100 0.017 0.000 0.671 23 G HN 1.422 nan 8.290 nan 0.000 0.579 24 G N -1.938 106.876 108.800 0.023 0.000 2.231 24 G HA2 0.132 4.085 3.960 -0.010 0.000 0.206 24 G HA3 0.132 4.085 3.960 -0.010 0.000 0.206 24 G C 0.664 175.574 174.900 0.017 0.000 0.996 24 G CA 1.147 46.256 45.100 0.015 0.000 0.645 24 G HN 2.325 nan 8.290 nan 0.000 0.498 25 S N -0.145 115.560 115.700 0.008 0.000 2.560 25 S HA 0.589 5.053 4.470 -0.010 0.000 0.284 25 S C 0.067 174.679 174.600 0.020 0.000 1.327 25 S CA 0.198 58.379 58.200 -0.033 0.000 1.055 25 S CB 2.171 65.296 63.200 -0.125 0.000 0.868 25 S HN 1.184 nan 8.310 nan 0.000 0.506 26 V N 2.856 122.783 119.914 0.022 0.000 2.588 26 V HA 0.704 4.818 4.120 -0.010 0.000 0.304 26 V C 0.226 176.402 176.094 0.137 0.000 1.042 26 V CA -0.510 61.862 62.300 0.120 0.000 0.877 26 V CB 1.676 33.551 31.823 0.087 0.000 0.996 26 V HN 1.183 nan 8.190 nan 0.000 0.425 27 T N 1.106 115.798 114.554 0.229 0.000 2.876 27 T HA 0.613 4.957 4.350 -0.010 0.000 0.289 27 T C -0.799 174.055 174.700 0.256 0.000 1.014 27 T CA -0.637 61.585 62.100 0.204 0.000 0.986 27 T CB 1.457 70.374 68.868 0.082 0.000 1.021 27 T HN 0.474 nan 8.240 nan 0.000 0.458 28 Y N 2.650 122.965 120.300 0.025 0.000 2.597 28 Y HA 0.378 4.922 4.550 -0.010 0.000 0.336 28 Y C 0.585 176.457 175.900 -0.047 0.000 1.216 28 Y CA 0.270 58.194 58.100 -0.294 0.000 1.463 28 Y CB 0.509 38.771 38.460 -0.331 0.000 1.303 28 Y HN 0.563 nan 8.280 nan 0.000 0.576 29 V N 3.112 122.675 119.914 -0.585 0.000 3.204 29 V HA 0.119 4.233 4.120 -0.010 0.000 0.218 29 V C 0.062 176.043 176.094 -0.188 0.000 1.159 29 V CA 0.302 62.477 62.300 -0.207 0.000 1.282 29 V CB 0.409 32.181 31.823 -0.084 0.000 1.225 29 V HN 0.815 nan 8.190 nan 0.000 0.509 30 c N -0.945 117.426 118.600 -0.380 0.000 3.285 30 c HA 0.795 5.359 4.570 -0.010 0.000 0.320 30 c C 0.580 174.642 174.090 -0.046 0.000 1.411 30 c CA -0.559 55.705 56.329 -0.109 0.000 1.429 30 c CB 1.063 43.453 42.510 -0.201 0.000 1.812 30 c HN 0.645 nan 8.230 nan 0.000 0.454 31 G N -0.452 108.453 108.800 0.174 0.000 2.522 31 G HA2 0.727 4.681 3.960 -0.010 0.000 0.304 31 G HA3 0.727 4.681 3.960 -0.010 0.000 0.304 31 G C -0.359 174.536 174.900 -0.008 0.000 1.210 31 G CA 0.206 45.395 45.100 0.149 0.000 0.960 31 G HN 1.359 nan 8.290 nan 0.000 0.497 32 G N -1.667 107.038 108.800 -0.159 0.000 2.623 32 G HA2 0.536 4.490 3.960 -0.010 0.000 0.290 32 G HA3 0.536 4.490 3.960 -0.010 0.000 0.290 32 G C -1.296 173.604 174.900 -0.001 0.000 1.437 32 G CA -0.337 44.741 45.100 -0.037 0.000 0.798 32 G HN 0.832 nan 8.290 nan 0.000 0.488 33 S N -0.636 115.123 115.700 0.098 0.000 2.521 33 S HA 0.520 4.984 4.470 -0.010 0.000 0.295 33 S C -0.807 173.878 174.600 0.142 0.000 1.098 33 S CA -0.531 57.786 58.200 0.195 0.000 0.999 33 S CB 1.794 65.115 63.200 0.202 0.000 1.034 33 S HN 0.742 nan 8.310 nan 0.000 0.483 34 L N 3.583 124.915 121.223 0.182 0.000 2.315 34 L HA 0.366 4.700 4.340 -0.010 0.000 0.283 34 L C 0.762 177.702 176.870 0.117 0.000 1.089 34 L CA 0.149 55.064 54.840 0.125 0.000 0.833 34 L CB 0.428 42.563 42.059 0.127 0.000 1.170 34 L HN 0.756 nan 8.230 nan 0.000 0.442 35 M N 2.377 122.040 119.600 0.106 0.000 2.216 35 M HA 0.147 4.621 4.480 -0.010 0.000 0.264 35 M C 0.589 176.940 176.300 0.086 0.000 1.080 35 M CA 1.058 56.408 55.300 0.083 0.000 1.153 35 M CB -0.041 32.615 32.600 0.094 0.000 1.356 35 M HN 0.782 nan 8.290 nan 0.000 0.432 36 S N -2.813 112.966 115.700 0.132 0.000 2.638 36 S HA 0.529 4.993 4.470 -0.010 0.000 0.274 36 S C -2.437 172.228 174.600 0.108 0.000 1.157 36 S CA -1.255 57.021 58.200 0.127 0.000 0.826 36 S CB 0.843 64.142 63.200 0.165 0.000 1.139 36 S HN -0.116 nan 8.310 nan 0.000 0.474 37 P HA -0.065 nan 4.420 nan 0.000 0.217 37 P C 0.731 178.000 177.300 -0.052 0.000 1.151 37 P CA 1.452 64.567 63.100 0.026 0.000 0.849 37 P CB -0.117 31.611 31.700 0.046 0.000 0.787 38 c N -4.907 113.676 118.600 -0.028 0.000 2.791 38 c HA 0.193 4.757 4.570 -0.010 0.000 0.270 38 c C 0.387 174.191 174.090 -0.478 0.000 1.257 38 c CA -0.523 55.660 56.329 -0.243 0.000 1.699 38 c CB -1.529 40.836 42.510 -0.241 0.000 1.904 38 c HN 0.214 nan 8.230 nan 0.000 0.603 39 W N -0.277 120.965 121.300 -0.097 0.000 2.785 39 W HA 0.622 5.278 4.660 -0.006 0.000 0.333 39 W C -0.867 175.601 176.519 -0.085 0.000 1.062 39 W CA -0.523 56.768 57.345 -0.090 0.000 1.233 39 W CB 0.973 30.398 29.460 -0.059 0.000 1.413 39 W HN -0.375 nan 8.180 nan 0.000 0.489 40 V N 5.118 125.112 119.914 0.134 0.000 2.540 40 V HA 0.467 4.581 4.120 -0.010 0.000 0.302 40 V C -0.552 175.614 176.094 0.119 0.000 1.035 40 V CA -1.160 61.182 62.300 0.070 0.000 0.873 40 V CB 1.835 33.635 31.823 -0.038 0.000 0.992 40 V HN 0.527 nan 8.190 nan 0.000 0.428 41 I N 3.579 124.218 120.570 0.115 0.000 2.404 41 I HA 0.684 4.848 4.170 -0.010 0.000 0.293 41 I C 0.121 176.300 176.117 0.102 0.000 0.992 41 I CA 0.556 61.931 61.300 0.125 0.000 1.149 41 I CB 1.738 39.815 38.000 0.127 0.000 1.315 41 I HN 0.772 nan 8.210 nan 0.000 0.446 42 S N 4.880 120.646 115.700 0.110 0.000 3.331 42 S HA 0.848 5.312 4.470 -0.010 0.000 0.316 42 S C -1.072 173.560 174.600 0.054 0.000 1.104 42 S CA -0.255 58.006 58.200 0.102 0.000 0.977 42 S CB 1.409 64.722 63.200 0.188 0.000 1.370 42 S HN 0.737 nan 8.310 nan 0.000 0.731 43 A N 0.807 123.609 122.820 -0.030 0.000 2.318 43 A HA 0.590 4.904 4.320 -0.010 0.000 0.324 43 A C 0.770 178.223 177.584 -0.218 0.000 1.170 43 A CA -0.269 51.670 52.037 -0.164 0.000 0.810 43 A CB 0.693 19.501 19.000 -0.320 0.000 1.198 43 A HN 0.713 nan 8.150 nan 0.000 0.484 44 T N 1.216 115.660 114.554 -0.183 0.000 2.833 44 T HA -0.155 4.189 4.350 -0.010 0.000 0.269 44 T C 1.685 176.124 174.700 -0.434 0.000 1.054 44 T CA 2.033 63.990 62.100 -0.239 0.000 1.135 44 T CB -0.483 68.143 68.868 -0.403 0.000 0.869 44 T HN 0.889 nan 8.240 nan 0.000 0.466 45 H N -0.598 118.196 119.070 -0.460 0.000 2.543 45 H HA 0.016 4.566 4.556 -0.010 0.000 0.286 45 H C 1.787 176.929 175.328 -0.311 0.000 1.037 45 H CA 0.849 56.693 56.048 -0.340 0.000 1.250 45 H CB -0.947 28.709 29.762 -0.176 0.000 1.373 45 H HN 0.371 nan 8.280 nan 0.000 0.580 46 c N 0.246 118.338 118.600 -0.846 0.000 2.481 46 c HA 0.051 4.615 4.570 -0.010 0.000 0.275 46 c C 1.418 174.908 174.090 -1.001 0.000 1.419 46 c CA 0.271 56.005 56.329 -0.991 0.000 1.773 46 c CB -1.240 40.382 42.510 -1.480 0.000 1.862 46 c HN 0.533 nan 8.230 nan 0.000 0.530 47 F N -1.997 117.883 119.950 -0.116 0.000 2.834 47 F HA 0.294 4.815 4.527 -0.010 0.000 0.332 47 F C 1.596 177.410 175.800 0.024 0.000 1.056 47 F CA -0.450 57.527 58.000 -0.039 0.000 1.178 47 F CB -0.787 38.070 39.000 -0.238 0.000 1.037 47 F HN -0.065 nan 8.300 nan 0.000 0.580 48 I N 1.263 121.874 120.570 0.068 0.000 2.300 48 I HA -0.295 3.869 4.170 -0.010 0.000 0.252 48 I C 1.785 177.929 176.117 0.045 0.000 1.119 48 I CA 1.896 63.220 61.300 0.040 0.000 1.384 48 I CB -0.311 37.670 38.000 -0.032 0.000 1.062 48 I HN 0.047 nan 8.210 nan 0.000 0.426 49 D N -0.979 119.433 120.400 0.020 0.000 2.277 49 D HA -0.081 4.553 4.640 -0.010 0.000 0.208 49 D C -0.014 176.046 176.300 -0.400 0.000 0.962 49 D CA 1.045 54.933 54.000 -0.188 0.000 0.865 49 D CB 0.090 40.736 40.800 -0.258 0.000 0.939 49 D HN 0.407 nan 8.370 nan 0.000 0.510 50 Y N 0.037 120.423 120.300 0.144 0.000 2.535 50 Y HA 0.232 4.776 4.550 -0.010 0.000 0.351 50 Y C -1.916 174.133 175.900 0.249 0.000 1.050 50 Y CA -1.753 56.437 58.100 0.149 0.000 1.168 50 Y CB 1.405 39.928 38.460 0.105 0.000 1.116 50 Y HN -0.132 nan 8.280 nan 0.000 0.654 51 P HA -0.037 nan 4.420 nan 0.000 0.269 51 P C -0.526 176.891 177.300 0.195 0.000 1.461 51 P CA 0.301 63.528 63.100 0.211 0.000 0.809 51 P CB 0.006 31.778 31.700 0.120 0.000 1.503 52 K N 1.471 122.027 120.400 0.260 0.000 2.292 52 K HA 0.130 4.444 4.320 -0.010 0.000 0.270 52 K C 1.519 178.259 176.600 0.233 0.000 1.062 52 K CA -0.470 55.923 56.287 0.177 0.000 0.916 52 K CB 1.090 33.658 32.500 0.113 0.000 1.166 52 K HN 0.047 nan 8.250 nan 0.000 0.458 53 K N 1.190 121.682 120.400 0.153 0.000 2.281 53 K HA -0.222 4.092 4.320 -0.010 0.000 0.203 53 K C 1.012 177.697 176.600 0.142 0.000 1.046 53 K CA 1.448 57.824 56.287 0.148 0.000 0.938 53 K CB 0.145 32.657 32.500 0.019 0.000 0.737 53 K HN 0.301 nan 8.250 nan 0.000 0.458 54 E N 1.460 121.703 120.200 0.071 0.000 2.204 54 E HA -0.110 4.234 4.350 -0.010 0.000 0.194 54 E C 1.097 177.678 176.600 -0.032 0.000 0.989 54 E CA 1.113 57.523 56.400 0.018 0.000 0.824 54 E CB -0.022 29.679 29.700 0.000 0.000 0.756 54 E HN 0.365 nan 8.360 nan 0.000 0.477 55 D N -0.806 119.526 120.400 -0.113 0.000 2.363 55 D HA -0.091 4.543 4.640 -0.010 0.000 0.220 55 D C -0.299 175.739 176.300 -0.437 0.000 0.994 55 D CA 0.458 54.274 54.000 -0.307 0.000 0.890 55 D CB 0.066 40.586 40.800 -0.466 0.000 0.906 55 D HN 0.230 nan 8.370 nan 0.000 0.530 56 Y N 0.273 120.571 120.300 -0.003 0.000 2.310 56 Y HA 0.405 4.950 4.550 -0.009 0.000 0.326 56 Y C 0.710 176.626 175.900 0.026 0.000 1.151 56 Y CA -0.467 57.646 58.100 0.021 0.000 1.195 56 Y CB 1.252 39.707 38.460 -0.009 0.000 1.210 56 Y HN -0.305 nan 8.280 nan 0.000 0.483 57 I N 3.054 123.759 120.570 0.226 0.000 2.509 57 I HA 0.507 4.671 4.170 -0.010 0.000 0.293 57 I C -1.173 175.089 176.117 0.242 0.000 1.020 57 I CA -1.046 60.350 61.300 0.159 0.000 1.088 57 I CB 1.907 39.992 38.000 0.142 0.000 1.267 57 I HN 0.198 nan 8.210 nan 0.000 0.430 58 V N 6.082 126.075 119.914 0.132 0.000 2.531 58 V HA 0.431 4.545 4.120 -0.010 0.000 0.301 58 V C -1.155 175.047 176.094 0.180 0.000 1.034 58 V CA -0.665 61.750 62.300 0.192 0.000 0.865 58 V CB 1.738 33.609 31.823 0.079 0.000 0.995 58 V HN 0.428 nan 8.190 nan 0.000 0.424 59 Y N 4.483 124.944 120.300 0.269 0.000 2.468 59 Y HA 0.775 5.319 4.550 -0.010 0.000 0.342 59 Y C -0.086 175.959 175.900 0.243 0.000 1.021 59 Y CA -0.868 57.399 58.100 0.278 0.000 1.079 59 Y CB 1.955 40.574 38.460 0.265 0.000 1.226 59 Y HN 0.392 nan 8.280 nan 0.000 0.460 60 L N 1.068 122.547 121.223 0.426 0.000 2.408 60 L HA 0.593 4.927 4.340 -0.010 0.000 0.268 60 L C 0.435 177.477 176.870 0.287 0.000 0.986 60 L CA -0.884 54.139 54.840 0.304 0.000 0.820 60 L CB 2.248 44.461 42.059 0.256 0.000 1.303 60 L HN 0.890 nan 8.230 nan 0.000 0.411 61 G N 1.749 110.690 108.800 0.235 0.000 2.176 61 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.252 61 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.252 61 G C 0.070 175.092 174.900 0.204 0.000 1.024 61 G CA 0.158 45.370 45.100 0.187 0.000 0.755 61 G HN 0.628 nan 8.290 nan 0.000 0.507 62 R N 0.122 120.783 120.500 0.268 0.000 2.288 62 R HA 0.571 4.905 4.340 -0.010 0.000 0.326 62 R C 1.060 177.543 176.300 0.304 0.000 0.959 62 R CA -0.033 56.219 56.100 0.252 0.000 0.834 62 R CB 0.584 31.038 30.300 0.257 0.000 1.157 62 R HN 0.074 nan 8.270 nan 0.000 0.470 63 S N 3.309 119.142 115.700 0.222 0.000 2.528 63 S HA 0.163 4.627 4.470 -0.010 0.000 0.219 63 S C 0.176 174.972 174.600 0.326 0.000 0.985 63 S CA 0.249 58.583 58.200 0.223 0.000 0.914 63 S CB 0.203 63.471 63.200 0.113 0.000 0.776 63 S HN 0.572 nan 8.310 nan 0.000 0.526 64 R N -0.341 120.333 120.500 0.290 0.000 2.837 64 R HA 0.419 4.753 4.340 -0.010 0.000 0.271 64 R C 0.067 176.368 176.300 0.001 0.000 0.993 64 R CA -0.793 55.450 56.100 0.239 0.000 0.931 64 R CB 0.814 31.180 30.300 0.109 0.000 1.206 64 R HN -0.051 nan 8.270 nan 0.000 0.474 65 L N 1.148 122.273 121.223 -0.163 0.000 2.017 65 L HA -0.069 4.265 4.340 -0.010 0.000 0.208 65 L C 0.081 176.874 176.870 -0.129 0.000 1.073 65 L CA 2.077 56.701 54.840 -0.361 0.000 0.745 65 L CB -0.161 41.716 42.059 -0.303 0.000 0.894 65 L HN 0.623 nan 8.230 nan 0.000 0.432 66 N N -1.141 117.509 118.700 -0.083 0.000 2.644 66 N HA 0.304 5.038 4.740 -0.010 0.000 0.313 66 N C -1.338 174.130 175.510 -0.070 0.000 1.863 66 N CA -0.075 52.927 53.050 -0.080 0.000 0.918 66 N CB 0.908 39.365 38.487 -0.051 0.000 1.320 66 N HN -0.027 nan 8.380 nan 0.000 0.490 67 S N -0.080 115.575 115.700 -0.075 0.000 2.543 67 S HA 0.350 4.814 4.470 -0.010 0.000 0.271 67 S C -0.936 173.636 174.600 -0.047 0.000 1.148 67 S CA -0.961 57.212 58.200 -0.045 0.000 0.914 67 S CB 1.163 64.355 63.200 -0.013 0.000 1.096 67 S HN 0.250 nan 8.310 nan 0.000 0.471 68 N N 1.775 120.459 118.700 -0.027 0.000 2.411 68 N HA 0.296 5.030 4.740 -0.010 0.000 0.259 68 N C -0.658 174.866 175.510 0.024 0.000 1.103 68 N CA 0.039 53.089 53.050 0.001 0.000 0.954 68 N CB 0.581 39.078 38.487 0.016 0.000 1.085 68 N HN 0.387 nan 8.380 nan 0.000 0.485 69 T N 1.995 116.578 114.554 0.047 0.000 2.780 69 T HA 0.108 4.452 4.350 -0.010 0.000 0.294 69 T C 0.079 174.815 174.700 0.061 0.000 0.949 69 T CA -0.723 61.412 62.100 0.058 0.000 1.074 69 T CB 0.312 69.231 68.868 0.084 0.000 0.910 69 T HN 0.483 nan 8.240 nan 0.000 0.501 70 Q N 1.920 121.747 119.800 0.045 0.000 2.436 70 Q HA 0.311 4.644 4.340 -0.010 0.000 0.326 70 Q C 1.202 177.233 176.000 0.052 0.000 1.079 70 Q CA 0.741 56.569 55.803 0.041 0.000 1.049 70 Q CB -0.486 28.270 28.738 0.030 0.000 1.047 70 Q HN 0.939 nan 8.270 nan 0.000 0.386 71 G N 1.168 110.000 108.800 0.053 0.000 2.194 71 G HA2 -0.312 3.642 3.960 -0.010 0.000 0.236 71 G HA3 -0.312 3.642 3.960 -0.010 0.000 0.236 71 G C -0.018 174.933 174.900 0.086 0.000 0.987 71 G CA 0.019 45.156 45.100 0.062 0.000 0.635 71 G HN 0.972 nan 8.290 nan 0.000 0.520 72 E N 0.278 120.542 120.200 0.106 0.000 2.410 72 E HA 0.609 4.953 4.350 -0.010 0.000 0.255 72 E C 0.217 176.888 176.600 0.118 0.000 1.194 72 E CA -0.277 56.217 56.400 0.156 0.000 0.955 72 E CB 0.488 30.320 29.700 0.219 0.000 0.988 72 E HN 0.380 nan 8.360 nan 0.000 0.461 73 M N 1.012 120.699 119.600 0.144 0.000 2.267 73 M HA 0.292 4.766 4.480 -0.010 0.000 0.289 73 M C -0.726 175.477 176.300 -0.162 0.000 1.043 73 M CA -0.700 54.573 55.300 -0.044 0.000 0.928 73 M CB 2.447 35.048 32.600 0.001 0.000 1.613 73 M HN 0.462 nan 8.290 nan 0.000 0.450 74 K N 2.447 122.580 120.400 -0.445 0.000 2.172 74 K HA 0.737 5.051 4.320 -0.010 0.000 0.276 74 K C -1.761 174.425 176.600 -0.690 0.000 1.013 74 K CA -0.102 55.821 56.287 -0.608 0.000 0.913 74 K CB 0.982 33.150 32.500 -0.554 0.000 1.055 74 K HN 0.486 nan 8.250 nan 0.000 0.461 75 F N 0.870 120.637 119.950 -0.305 0.000 2.650 75 F HA 0.402 4.924 4.527 -0.009 0.000 0.320 75 F C 0.062 175.769 175.800 -0.155 0.000 1.091 75 F CA -0.831 57.059 58.000 -0.182 0.000 0.962 75 F CB 1.981 40.901 39.000 -0.133 0.000 1.363 75 F HN 0.470 nan 8.300 nan 0.000 0.482 76 E N -0.222 120.043 120.200 0.108 0.000 2.355 76 E HA 0.644 4.988 4.350 -0.010 0.000 0.261 76 E C -1.591 175.018 176.600 0.015 0.000 0.943 76 E CA -1.123 55.299 56.400 0.035 0.000 0.806 76 E CB 2.723 32.421 29.700 -0.003 0.000 1.286 76 E HN 0.216 nan 8.360 nan 0.000 0.424 77 V N 2.038 121.946 119.914 -0.011 0.000 2.318 77 V HA 0.033 4.147 4.120 -0.010 0.000 0.271 77 V C 1.122 177.158 176.094 -0.096 0.000 1.030 77 V CA 0.053 62.306 62.300 -0.079 0.000 0.844 77 V CB 0.868 32.635 31.823 -0.092 0.000 1.015 77 V HN 0.777 nan 8.190 nan 0.000 0.460 78 E N 4.386 124.501 120.200 -0.142 0.000 2.150 78 E HA -0.145 4.199 4.350 -0.010 0.000 0.193 78 E C 0.659 177.175 176.600 -0.140 0.000 0.985 78 E CA 0.937 57.255 56.400 -0.137 0.000 0.814 78 E CB 0.274 29.870 29.700 -0.175 0.000 0.752 78 E HN 0.718 nan 8.360 nan 0.000 0.466 79 N N -0.571 118.015 118.700 -0.192 0.000 2.493 79 N HA 0.164 4.898 4.740 -0.010 0.000 0.279 79 N C -2.336 173.088 175.510 -0.142 0.000 1.082 79 N CA -0.580 52.388 53.050 -0.138 0.000 0.963 79 N CB 1.523 39.944 38.487 -0.110 0.000 1.627 79 N HN 0.054 nan 8.380 nan 0.000 0.499 80 L N 4.837 125.995 121.223 -0.108 0.000 2.277 80 L HA 0.654 4.988 4.340 -0.010 0.000 0.284 80 L C -1.219 175.615 176.870 -0.060 0.000 1.028 80 L CA -0.315 54.432 54.840 -0.155 0.000 0.835 80 L CB 0.343 42.271 42.059 -0.218 0.000 1.215 80 L HN 0.590 nan 8.230 nan 0.000 0.425 81 I N 5.964 126.530 120.570 -0.006 0.000 2.354 81 I HA 0.357 4.521 4.170 -0.010 0.000 0.292 81 I C -0.626 175.541 176.117 0.083 0.000 0.989 81 I CA -0.522 60.797 61.300 0.031 0.000 1.188 81 I CB 1.377 39.381 38.000 0.007 0.000 1.342 81 I HN 0.460 nan 8.210 nan 0.000 0.457 82 L N 5.238 126.520 121.223 0.098 0.000 2.334 82 L HA 0.403 4.737 4.340 -0.010 0.000 0.273 82 L C -0.091 176.920 176.870 0.235 0.000 1.013 82 L CA -0.959 53.968 54.840 0.145 0.000 0.816 82 L CB 1.457 43.564 42.059 0.080 0.000 1.278 82 L HN 0.513 nan 8.230 nan 0.000 0.431 83 H N 3.267 122.422 119.070 0.142 0.000 3.026 83 H HA -0.013 4.537 4.556 -0.010 0.000 0.289 83 H C 1.000 176.429 175.328 0.169 0.000 1.022 83 H CA -0.341 55.773 56.048 0.110 0.000 1.477 83 H CB 0.866 30.482 29.762 -0.243 0.000 1.510 83 H HN 0.457 nan 8.280 nan 0.000 0.535 84 K N 2.984 123.466 120.400 0.136 0.000 2.281 84 K HA -0.151 4.163 4.320 -0.010 0.000 0.203 84 K C -0.144 176.616 176.600 0.266 0.000 1.046 84 K CA 1.249 57.646 56.287 0.183 0.000 0.938 84 K CB 0.196 32.770 32.500 0.125 0.000 0.737 84 K HN 0.573 nan 8.250 nan 0.000 0.458 85 D N 0.221 120.895 120.400 0.457 0.000 2.427 85 D HA 0.037 4.671 4.640 -0.010 0.000 0.224 85 D C -0.448 176.015 176.300 0.273 0.000 1.157 85 D CA -0.409 53.797 54.000 0.344 0.000 0.828 85 D CB -0.535 40.461 40.800 0.327 0.000 0.974 85 D HN 0.232 nan 8.370 nan 0.000 0.498 86 Y N 2.118 122.536 120.300 0.196 0.000 2.397 86 Y HA 0.321 4.865 4.550 -0.011 0.000 0.335 86 Y C 0.387 176.349 175.900 0.103 0.000 1.213 86 Y CA -0.351 57.816 58.100 0.113 0.000 1.391 86 Y CB 0.588 39.112 38.460 0.107 0.000 1.293 86 Y HN -0.030 nan 8.280 nan 0.000 0.557 87 S N 3.021 118.151 115.700 -0.950 0.000 2.615 87 S HA 0.893 5.357 4.470 -0.010 0.000 0.269 87 S C -1.506 172.601 174.600 -0.822 0.000 1.161 87 S CA -0.637 57.176 58.200 -0.645 0.000 0.817 87 S CB 1.224 64.304 63.200 -0.201 0.000 1.131 87 S HN 1.355 nan 8.310 nan 0.000 0.467 88 A N 1.243 123.785 122.820 -0.464 0.000 2.414 88 A HA 0.710 5.024 4.320 -0.010 0.000 0.286 88 A C -1.063 176.256 177.584 -0.442 0.000 1.073 88 A CA -0.625 51.092 52.037 -0.533 0.000 0.727 88 A CB 0.758 19.573 19.000 -0.308 0.000 1.215 88 A HN 0.701 nan 8.150 nan 0.000 0.430 89 D N 0.924 120.996 120.400 -0.548 0.000 2.469 89 D HA 0.345 4.979 4.640 -0.010 0.000 0.278 89 D C 1.565 177.606 176.300 -0.432 0.000 1.231 89 D CA 0.102 53.870 54.000 -0.388 0.000 1.075 89 D CB 0.299 40.913 40.800 -0.309 0.000 1.121 89 D HN 0.403 nan 8.370 nan 0.000 0.571 90 T N -0.287 114.079 114.554 -0.314 0.000 2.699 90 T HA -0.102 4.242 4.350 -0.010 0.000 0.268 90 T C 1.673 176.182 174.700 -0.318 0.000 1.036 90 T CA 1.269 63.218 62.100 -0.253 0.000 1.147 90 T CB -0.080 68.686 68.868 -0.169 0.000 0.862 90 T HN 0.211 nan 8.240 nan 0.000 0.446 91 L N -1.427 119.503 121.223 -0.488 0.000 2.678 91 L HA 0.455 4.789 4.340 -0.010 0.000 0.211 91 L C 1.116 177.229 176.870 -1.263 0.000 1.043 91 L CA -0.185 54.305 54.840 -0.584 0.000 0.881 91 L CB -0.042 41.772 42.059 -0.407 0.000 1.361 91 L HN 0.066 nan 8.230 nan 0.000 0.484 92 A N -0.129 121.703 122.820 -1.647 0.000 2.371 92 A HA 0.393 4.707 4.320 -0.010 0.000 0.257 92 A C -0.804 175.743 177.584 -1.729 0.000 1.089 92 A CA 0.051 50.725 52.037 -2.271 0.000 0.794 92 A CB 0.008 18.175 19.000 -1.389 0.000 1.029 92 A HN 0.265 nan 8.150 nan 0.000 0.488 93 H N 1.141 119.465 119.070 -1.244 0.000 2.572 93 H HA 0.397 4.947 4.556 -0.010 0.000 0.359 93 H C -0.934 174.031 175.328 -0.605 0.000 1.134 93 H CA -0.443 55.180 56.048 -0.708 0.000 1.187 93 H CB 1.482 31.113 29.762 -0.217 0.000 1.597 93 H HN 0.751 nan 8.280 nan 0.000 0.524 94 H N 1.974 120.941 119.070 -0.172 0.000 2.469 94 H HA 0.115 4.664 4.556 -0.010 0.000 0.342 94 H C 0.416 175.715 175.328 -0.047 0.000 1.115 94 H CA -0.669 55.315 56.048 -0.106 0.000 1.204 94 H CB 1.285 30.934 29.762 -0.189 0.000 1.492 94 H HN 0.667 nan 8.280 nan 0.000 0.499 95 N N 1.571 120.328 118.700 0.095 0.000 2.725 95 N HA -0.201 4.533 4.740 -0.010 0.000 0.251 95 N C -0.510 174.953 175.510 -0.080 0.000 1.031 95 N CA 0.620 53.564 53.050 -0.178 0.000 0.720 95 N CB -0.856 37.318 38.487 -0.522 0.000 0.930 95 N HN 0.631 nan 8.380 nan 0.000 0.543 96 D N 1.152 121.566 120.400 0.023 0.000 2.551 96 D HA 0.380 5.014 4.640 -0.010 0.000 0.223 96 D C 0.092 176.298 176.300 -0.155 0.000 1.144 96 D CA 0.061 54.127 54.000 0.110 0.000 1.025 96 D CB -0.236 40.719 40.800 0.258 0.000 1.085 96 D HN 0.489 nan 8.370 nan 0.000 0.506 97 I N 0.669 121.077 120.570 -0.271 0.000 2.752 97 I HA 0.665 4.829 4.170 -0.010 0.000 0.295 97 I C -1.767 174.277 176.117 -0.122 0.000 1.219 97 I CA -0.625 60.493 61.300 -0.304 0.000 1.030 97 I CB 1.824 39.419 38.000 -0.675 0.000 1.259 97 I HN 0.210 nan 8.210 nan 0.000 0.423 98 A N 7.087 129.947 122.820 0.066 0.000 2.587 98 A HA 0.826 5.140 4.320 -0.010 0.000 0.293 98 A C -2.104 175.619 177.584 0.232 0.000 1.087 98 A CA -0.560 51.596 52.037 0.198 0.000 0.692 98 A CB 1.827 20.914 19.000 0.145 0.000 1.291 98 A HN 0.621 nan 8.150 nan 0.000 0.407 99 L N 1.044 122.401 121.223 0.223 0.000 2.362 99 L HA 0.599 4.933 4.340 -0.010 0.000 0.275 99 L C -1.511 175.449 176.870 0.149 0.000 0.998 99 L CA -0.694 54.291 54.840 0.243 0.000 0.820 99 L CB 1.815 44.025 42.059 0.251 0.000 1.270 99 L HN 0.553 nan 8.230 nan 0.000 0.415 100 L N 4.035 125.312 121.223 0.091 0.000 2.342 100 L HA 0.389 4.723 4.340 -0.010 0.000 0.276 100 L C -0.126 176.562 176.870 -0.304 0.000 0.997 100 L CA -0.178 54.570 54.840 -0.153 0.000 0.838 100 L CB 1.600 43.499 42.059 -0.265 0.000 1.224 100 L HN 0.399 nan 8.230 nan 0.000 0.416 101 K N 5.155 125.178 120.400 -0.629 0.000 2.285 101 K HA 0.498 4.812 4.320 -0.010 0.000 0.286 101 K C -0.195 176.060 176.600 -0.576 0.000 1.072 101 K CA -0.409 55.216 56.287 -1.103 0.000 0.913 101 K CB 0.530 32.189 32.500 -1.403 0.000 1.067 101 K HN 0.674 nan 8.250 nan 0.000 0.479 102 I N 0.795 121.067 120.570 -0.497 0.000 2.797 102 I HA 0.568 4.732 4.170 -0.010 0.000 0.310 102 I C -0.463 175.553 176.117 -0.170 0.000 0.990 102 I CA -0.963 60.149 61.300 -0.314 0.000 1.228 102 I CB 1.415 39.132 38.000 -0.471 0.000 1.406 102 I HN 0.632 nan 8.210 nan 0.000 0.534 103 R N 2.559 123.100 120.500 0.067 0.000 2.579 103 R HA 0.354 4.688 4.340 -0.010 0.000 0.260 103 R C -0.970 175.463 176.300 0.222 0.000 1.103 103 R CA -0.370 55.816 56.100 0.142 0.000 0.942 103 R CB 1.928 32.225 30.300 -0.004 0.000 1.251 103 R HN 1.048 nan 8.270 nan 0.000 0.450 104 S N 2.124 117.899 115.700 0.125 0.000 2.655 104 S HA 0.237 4.701 4.470 -0.010 0.000 0.265 104 S C 0.776 175.315 174.600 -0.102 0.000 1.240 104 S CA -0.685 57.417 58.200 -0.162 0.000 0.986 104 S CB 1.419 64.428 63.200 -0.318 0.000 0.985 104 S HN 0.745 nan 8.310 nan 0.000 0.562 105 K N 0.228 120.545 120.400 -0.138 0.000 2.211 105 K HA -0.103 4.211 4.320 -0.010 0.000 0.204 105 K C 1.309 177.867 176.600 -0.069 0.000 1.047 105 K CA 1.588 57.820 56.287 -0.092 0.000 0.935 105 K CB -0.224 32.217 32.500 -0.097 0.000 0.728 105 K HN 0.593 nan 8.250 nan 0.000 0.452 106 E N -0.711 119.444 120.200 -0.074 0.000 2.502 106 E HA 0.024 4.368 4.350 -0.010 0.000 0.194 106 E C 0.807 177.387 176.600 -0.034 0.000 1.062 106 E CA 0.531 56.901 56.400 -0.051 0.000 0.867 106 E CB 0.443 30.111 29.700 -0.052 0.000 0.888 106 E HN 0.432 nan 8.360 nan 0.000 0.510 107 G N 0.988 109.770 108.800 -0.030 0.000 2.132 107 G HA2 -0.327 3.627 3.960 -0.010 0.000 0.234 107 G HA3 -0.327 3.627 3.960 -0.010 0.000 0.234 107 G C 0.007 174.908 174.900 0.002 0.000 0.989 107 G CA 0.007 45.098 45.100 -0.015 0.000 0.676 107 G HN 0.203 nan 8.290 nan 0.000 0.522 108 R N -0.966 119.545 120.500 0.018 0.000 2.668 108 R HA 0.715 5.048 4.340 -0.010 0.000 0.279 108 R C 0.738 177.122 176.300 0.140 0.000 0.976 108 R CA -0.371 55.760 56.100 0.051 0.000 0.978 108 R CB 1.130 31.453 30.300 0.038 0.000 1.133 108 R HN 0.222 nan 8.270 nan 0.000 0.484 109 c N 0.643 119.312 118.600 0.115 0.000 2.638 109 c HA 0.565 5.129 4.570 -0.010 0.000 0.348 109 c C 0.981 175.215 174.090 0.240 0.000 1.860 109 c CA -0.605 55.794 56.329 0.116 0.000 1.955 109 c CB 0.414 42.922 42.510 -0.004 0.000 1.922 109 c HN 0.844 nan 8.230 nan 0.000 0.519 110 A N 0.546 123.420 122.820 0.090 0.000 2.425 110 A HA 0.449 4.762 4.320 -0.010 0.000 0.249 110 A C -0.247 177.426 177.584 0.149 0.000 1.084 110 A CA 0.257 52.405 52.037 0.185 0.000 0.781 110 A CB 0.075 19.058 19.000 -0.028 0.000 1.019 110 A HN 0.774 nan 8.150 nan 0.000 0.490 111 Q N 2.286 122.190 119.800 0.173 0.000 2.394 111 Q HA 0.480 4.814 4.340 -0.010 0.000 0.259 111 Q C -2.684 173.379 176.000 0.105 0.000 1.021 111 Q CA -1.924 53.947 55.803 0.113 0.000 0.805 111 Q CB 0.816 29.611 28.738 0.095 0.000 1.226 111 Q HN 0.472 nan 8.270 nan 0.000 0.476 112 P HA 0.064 nan 4.420 nan 0.000 0.264 112 P C -1.134 176.214 177.300 0.079 0.000 1.183 112 P CA 0.328 63.481 63.100 0.088 0.000 0.763 112 P CB 0.838 32.586 31.700 0.080 0.000 0.807 113 S N 1.672 117.421 115.700 0.082 0.000 2.790 113 S HA 0.407 4.871 4.470 -0.010 0.000 0.292 113 S C 0.917 175.558 174.600 0.068 0.000 1.197 113 S CA -0.937 57.304 58.200 0.069 0.000 0.851 113 S CB 1.284 64.525 63.200 0.069 0.000 1.217 113 S HN 0.319 nan 8.310 nan 0.000 0.526 114 R N 0.190 120.724 120.500 0.057 0.000 2.127 114 R HA -0.065 4.269 4.340 -0.010 0.000 0.238 114 R C 1.554 177.883 176.300 0.049 0.000 1.134 114 R CA 2.123 58.254 56.100 0.050 0.000 0.975 114 R CB -0.705 29.619 30.300 0.040 0.000 0.865 114 R HN 0.864 nan 8.270 nan 0.000 0.447 115 T N -2.805 111.782 114.554 0.055 0.000 3.092 115 T HA 0.331 4.675 4.350 -0.010 0.000 0.258 115 T C 0.572 175.315 174.700 0.072 0.000 1.031 115 T CA -0.328 61.803 62.100 0.051 0.000 0.925 115 T CB 0.204 69.107 68.868 0.058 0.000 1.036 115 T HN 0.026 nan 8.240 nan 0.000 0.544 116 I N 1.990 122.615 120.570 0.091 0.000 2.517 116 I HA 0.430 4.594 4.170 -0.010 0.000 0.280 116 I C -1.057 175.137 176.117 0.128 0.000 1.061 116 I CA -0.670 60.700 61.300 0.116 0.000 1.091 116 I CB 1.545 39.624 38.000 0.132 0.000 1.205 116 I HN 0.066 nan 8.210 nan 0.000 0.459 117 Q N 3.193 123.093 119.800 0.167 0.000 2.456 117 Q HA 0.522 4.855 4.340 -0.010 0.000 0.283 117 Q C -0.415 175.751 176.000 0.278 0.000 1.084 117 Q CA -0.676 55.251 55.803 0.207 0.000 0.801 117 Q CB 3.008 31.889 28.738 0.238 0.000 1.434 117 Q HN 0.694 nan 8.270 nan 0.000 0.419 118 T N -1.612 113.069 114.554 0.212 0.000 2.928 118 T HA 0.746 5.090 4.350 -0.010 0.000 0.284 118 T C 0.234 175.001 174.700 0.111 0.000 1.008 118 T CA -0.586 61.618 62.100 0.173 0.000 1.057 118 T CB 0.428 69.355 68.868 0.098 0.000 1.018 118 T HN 0.359 nan 8.240 nan 0.000 0.493 119 I N -0.841 119.715 120.570 -0.024 0.000 2.493 119 I HA 0.628 4.792 4.170 -0.010 0.000 0.298 119 I C 0.847 176.865 176.117 -0.166 0.000 0.998 119 I CA -1.568 59.568 61.300 -0.274 0.000 1.137 119 I CB -0.158 37.403 38.000 -0.731 0.000 1.310 119 I HN 1.108 nan 8.210 nan 0.000 0.445 120 C N 5.670 124.874 119.300 -0.161 0.000 2.601 120 C HA 0.637 5.091 4.460 -0.010 0.000 0.409 120 C C 0.532 175.466 174.990 -0.093 0.000 1.293 120 C CA -0.300 58.661 59.018 -0.096 0.000 2.101 120 C CB -0.093 27.601 27.740 -0.077 0.000 2.639 120 C HN 0.658 nan 8.230 nan 0.000 0.592 121 L N 4.888 126.079 121.223 -0.053 0.000 2.456 121 L HA 0.524 4.858 4.340 -0.010 0.000 0.257 121 L C -1.295 175.557 176.870 -0.030 0.000 1.162 121 L CA -1.175 53.645 54.840 -0.033 0.000 0.808 121 L CB 0.527 42.580 42.059 -0.011 0.000 1.136 121 L HN 0.675 nan 8.230 nan 0.000 0.466 122 P HA 0.204 nan 4.420 nan 0.000 0.276 122 P C -0.852 176.441 177.300 -0.012 0.000 1.261 122 P CA -0.335 62.758 63.100 -0.013 0.000 0.800 122 P CB 1.097 32.798 31.700 0.001 0.000 1.066 123 S N -0.041 115.654 115.700 -0.010 0.000 2.638 123 S HA 0.461 4.925 4.470 -0.010 0.000 0.298 123 S C 0.671 175.253 174.600 -0.030 0.000 1.111 123 S CA -0.949 57.243 58.200 -0.013 0.000 1.027 123 S CB 0.443 63.646 63.200 0.004 0.000 1.064 123 S HN 0.291 nan 8.310 nan 0.000 0.525 124 M N 2.340 121.899 119.600 -0.067 0.000 2.286 124 M HA -0.003 4.471 4.480 -0.010 0.000 0.365 124 M C -0.287 175.980 176.300 -0.055 0.000 1.443 124 M CA 1.026 56.193 55.300 -0.222 0.000 0.951 124 M CB -1.507 30.958 32.600 -0.225 0.000 1.961 124 M HN 0.931 nan 8.290 nan 0.000 0.468 125 Y N -0.335 119.975 120.300 0.017 0.000 4.538 125 Y HA -0.288 4.255 4.550 -0.013 0.000 0.225 125 Y C 0.715 176.624 175.900 0.015 0.000 1.074 125 Y CA 0.525 58.636 58.100 0.019 0.000 1.942 125 Y CB -2.042 36.425 38.460 0.011 0.000 1.618 125 Y HN 0.732 nan 8.280 nan 0.000 0.642 126 N N 1.882 120.650 118.700 0.113 0.000 2.976 126 N HA 0.147 4.881 4.740 -0.010 0.000 0.255 126 N C -1.111 174.426 175.510 0.045 0.000 1.312 126 N CA -0.092 53.003 53.050 0.076 0.000 0.897 126 N CB 0.502 39.024 38.487 0.058 0.000 1.184 126 N HN 0.181 nan 8.380 nan 0.000 0.497 127 D N 1.345 121.775 120.400 0.050 0.000 2.268 127 D HA 0.449 5.083 4.640 -0.010 0.000 0.249 127 D C -1.878 174.434 176.300 0.020 0.000 1.008 127 D CA -1.040 52.981 54.000 0.035 0.000 0.939 127 D CB 1.609 42.440 40.800 0.052 0.000 1.170 127 D HN 0.343 nan 8.370 nan 0.000 0.468 128 P HA 0.089 nan 4.420 nan 0.000 0.275 128 P C -0.333 176.959 177.300 -0.012 0.000 1.228 128 P CA -0.408 62.684 63.100 -0.014 0.000 0.786 128 P CB 0.808 32.495 31.700 -0.023 0.000 0.927 129 Q N 2.061 121.826 119.800 -0.058 0.000 2.454 129 Q HA 0.175 4.509 4.340 -0.010 0.000 0.247 129 Q C -0.026 175.920 176.000 -0.091 0.000 1.028 129 Q CA -0.628 55.107 55.803 -0.114 0.000 0.910 129 Q CB -0.096 28.492 28.738 -0.250 0.000 1.276 129 Q HN 0.430 nan 8.270 nan 0.000 0.489 130 F N -0.545 119.409 119.950 0.007 0.000 2.545 130 F HA 0.434 4.955 4.527 -0.010 0.000 0.348 130 F C 1.274 177.069 175.800 -0.008 0.000 1.163 130 F CA 0.131 58.134 58.000 0.004 0.000 1.331 130 F CB 0.005 39.011 39.000 0.011 0.000 1.138 130 F HN 0.865 nan 8.300 nan 0.000 0.602 131 G N 1.196 110.173 108.800 0.296 0.000 2.175 131 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.244 131 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.244 131 G C 0.215 175.130 174.900 0.025 0.000 0.982 131 G CA 0.033 45.231 45.100 0.163 0.000 0.641 131 G HN 0.989 nan 8.290 nan 0.000 0.527 132 T N 1.887 116.440 114.554 -0.002 0.000 2.907 132 T HA 0.518 4.862 4.350 -0.010 0.000 0.298 132 T C 0.574 175.259 174.700 -0.025 0.000 1.017 132 T CA 0.535 62.617 62.100 -0.029 0.000 1.118 132 T CB 1.479 70.325 68.868 -0.038 0.000 0.948 132 T HN 0.276 nan 8.240 nan 0.000 0.531 133 S N 1.688 117.368 115.700 -0.032 0.000 2.513 133 S HA 0.502 4.966 4.470 -0.010 0.000 0.276 133 S C -0.120 174.456 174.600 -0.041 0.000 1.254 133 S CA -0.768 57.410 58.200 -0.037 0.000 1.053 133 S CB 0.150 63.330 63.200 -0.033 0.000 0.958 133 S HN 0.793 nan 8.310 nan 0.000 0.491 134 c N 2.030 120.598 118.600 -0.053 0.000 3.080 134 c HA 0.670 5.234 4.570 -0.010 0.000 0.307 134 c C -0.159 173.901 174.090 -0.050 0.000 1.311 134 c CA -1.091 55.204 56.329 -0.057 0.000 1.533 134 c CB 1.484 43.938 42.510 -0.094 0.000 1.970 134 c HN 0.989 nan 8.230 nan 0.000 0.467 135 E N 1.357 121.543 120.200 -0.023 0.000 2.235 135 E HA 0.862 5.206 4.350 -0.010 0.000 0.265 135 E C -1.142 175.465 176.600 0.011 0.000 0.940 135 E CA -0.591 55.806 56.400 -0.005 0.000 0.819 135 E CB 1.611 31.326 29.700 0.026 0.000 1.206 135 E HN 0.724 nan 8.360 nan 0.000 0.409 136 I N -1.802 118.771 120.570 0.005 0.000 2.865 136 I HA 0.661 4.825 4.170 -0.010 0.000 0.302 136 I C -1.016 175.077 176.117 -0.040 0.000 1.140 136 I CA -0.830 60.490 61.300 0.033 0.000 1.021 136 I CB 2.610 40.651 38.000 0.068 0.000 1.233 136 I HN 0.495 nan 8.210 nan 0.000 0.427 137 T N 1.864 116.377 114.554 -0.067 0.000 2.903 137 T HA 0.898 5.241 4.350 -0.010 0.000 0.299 137 T C -0.273 174.192 174.700 -0.392 0.000 1.093 137 T CA -0.719 61.200 62.100 -0.303 0.000 1.002 137 T CB 1.985 70.590 68.868 -0.439 0.000 1.127 137 T HN 1.294 nan 8.240 nan 0.000 0.488 138 G N -0.062 108.366 108.800 -0.620 0.000 2.328 138 G HA2 0.467 4.421 3.960 -0.010 0.000 0.295 138 G HA3 0.467 4.421 3.960 -0.010 0.000 0.295 138 G C -1.516 173.020 174.900 -0.606 0.000 1.413 138 G CA -0.718 44.088 45.100 -0.490 0.000 0.817 138 G HN 0.506 nan 8.290 nan 0.000 0.546 139 F N 1.424 121.186 119.950 -0.313 0.000 2.708 139 F HA 0.431 4.951 4.527 -0.010 0.000 0.300 139 F C 1.595 177.044 175.800 -0.585 0.000 1.118 139 F CA -0.032 57.705 58.000 -0.438 0.000 1.307 139 F CB 0.904 39.482 39.000 -0.704 0.000 0.986 139 F HN 0.648 nan 8.300 nan 0.000 0.522 140 G N 0.398 108.965 108.800 -0.389 0.000 2.651 140 G HA2 0.178 4.132 3.960 -0.010 0.000 0.260 140 G HA3 0.178 4.132 3.960 -0.010 0.000 0.260 140 G C -0.053 174.589 174.900 -0.430 0.000 1.216 140 G CA -0.687 44.060 45.100 -0.589 0.000 0.913 140 G HN 0.110 nan 8.290 nan 0.000 0.535 141 K N -0.005 120.185 120.400 -0.351 0.000 2.561 141 K HA -0.027 4.287 4.320 -0.010 0.000 0.280 141 K C 0.996 177.548 176.600 -0.081 0.000 0.975 141 K CA 0.515 56.746 56.287 -0.094 0.000 1.024 141 K CB 0.889 33.399 32.500 0.016 0.000 0.883 141 K HN 0.613 nan 8.250 nan 0.000 0.496 142 E N 1.408 121.583 120.200 -0.041 0.000 2.318 142 E HA -0.035 4.309 4.350 -0.010 0.000 0.193 142 E C -0.343 176.244 176.600 -0.021 0.000 0.998 142 E CA 0.483 56.850 56.400 -0.055 0.000 0.859 142 E CB 0.200 29.876 29.700 -0.040 0.000 0.812 142 E HN 0.463 nan 8.360 nan 0.000 0.492 143 N N -1.349 117.356 118.700 0.008 0.000 2.396 143 N HA 0.123 4.857 4.740 -0.010 0.000 0.275 143 N C -0.243 175.293 175.510 0.043 0.000 1.218 143 N CA -0.310 52.755 53.050 0.024 0.000 0.812 143 N CB 1.947 40.454 38.487 0.034 0.000 1.592 143 N HN -0.264 nan 8.380 nan 0.000 0.480 144 S N -0.714 115.012 115.700 0.044 0.000 2.399 144 S HA -0.150 4.314 4.470 -0.010 0.000 0.231 144 S C 1.686 176.331 174.600 0.075 0.000 1.022 144 S CA 1.740 59.974 58.200 0.057 0.000 0.983 144 S CB -0.389 62.839 63.200 0.046 0.000 0.803 144 S HN 0.843 nan 8.310 nan 0.000 0.480 145 T N -0.346 114.252 114.554 0.073 0.000 3.085 145 T HA 0.048 4.392 4.350 -0.010 0.000 0.263 145 T C 0.193 174.971 174.700 0.131 0.000 1.127 145 T CA 0.120 62.273 62.100 0.089 0.000 1.103 145 T CB -0.276 68.635 68.868 0.072 0.000 0.921 145 T HN 0.073 nan 8.240 nan 0.000 0.510 146 D N 1.640 122.115 120.400 0.124 0.000 2.362 146 D HA 0.195 4.829 4.640 -0.010 0.000 0.242 146 D C 0.600 177.024 176.300 0.207 0.000 1.132 146 D CA -0.319 53.765 54.000 0.140 0.000 0.907 146 D CB 0.669 41.514 40.800 0.077 0.000 1.195 146 D HN 0.525 nan 8.370 nan 0.000 0.429 147 Y N -0.478 119.870 120.300 0.080 0.000 2.444 147 Y HA 0.385 4.929 4.550 -0.010 0.000 0.252 147 Y C 0.095 176.028 175.900 0.056 0.000 1.091 147 Y CA -0.472 57.669 58.100 0.069 0.000 1.276 147 Y CB 0.003 38.483 38.460 0.033 0.000 1.170 147 Y HN 0.095 nan 8.280 nan 0.000 0.517 148 L N 0.980 121.923 121.223 -0.468 0.000 2.352 148 L HA 0.380 4.714 4.340 -0.010 0.000 0.269 148 L C -0.611 176.294 176.870 0.059 0.000 1.034 148 L CA -1.036 53.592 54.840 -0.353 0.000 0.806 148 L CB 1.370 43.127 42.059 -0.505 0.000 1.244 148 L HN 0.085 nan 8.230 nan 0.000 0.447 149 Y N 1.041 121.280 120.300 -0.102 0.000 2.376 149 Y HA 0.305 4.849 4.550 -0.010 0.000 0.325 149 Y C -1.677 174.210 175.900 -0.021 0.000 1.199 149 Y CA -2.443 55.627 58.100 -0.049 0.000 1.206 149 Y CB 1.488 39.913 38.460 -0.058 0.000 1.229 149 Y HN 0.339 nan 8.280 nan 0.000 0.480 150 P HA -0.044 nan 4.420 nan 0.000 0.268 150 P C -0.063 177.374 177.300 0.228 0.000 1.204 150 P CA 0.176 63.383 63.100 0.179 0.000 0.768 150 P CB 1.450 33.239 31.700 0.147 0.000 0.842 151 E N 2.377 122.686 120.200 0.181 0.000 2.150 151 E HA -0.165 4.179 4.350 -0.010 0.000 0.193 151 E C 0.745 177.496 176.600 0.252 0.000 0.985 151 E CA 1.330 57.817 56.400 0.144 0.000 0.814 151 E CB 0.072 29.811 29.700 0.065 0.000 0.752 151 E HN 0.525 nan 8.360 nan 0.000 0.466 152 Q N -0.098 119.891 119.800 0.315 0.000 2.266 152 Q HA 0.332 4.666 4.340 -0.010 0.000 0.261 152 Q C -0.977 175.191 176.000 0.279 0.000 0.985 152 Q CA -0.995 55.012 55.803 0.341 0.000 0.873 152 Q CB 1.058 29.941 28.738 0.242 0.000 1.306 152 Q HN 0.223 nan 8.270 nan 0.000 0.447 153 L N 2.892 124.124 121.223 0.014 0.000 2.483 153 L HA 0.169 4.503 4.340 -0.010 0.000 0.276 153 L C -0.972 175.679 176.870 -0.364 0.000 1.213 153 L CA 1.168 55.654 54.840 -0.589 0.000 0.843 153 L CB 0.341 42.024 42.059 -0.628 0.000 1.107 153 L HN 0.588 nan 8.230 nan 0.000 0.487 154 K N 4.478 124.557 120.400 -0.534 0.000 2.444 154 K HA 0.774 5.088 4.320 -0.010 0.000 0.252 154 K C -1.190 175.168 176.600 -0.404 0.000 0.993 154 K CA -0.919 55.092 56.287 -0.460 0.000 0.847 154 K CB 2.235 34.407 32.500 -0.546 0.000 1.340 154 K HN 0.636 nan 8.250 nan 0.000 0.446 155 M N -1.710 117.706 119.600 -0.307 0.000 2.644 155 M HA 0.604 5.078 4.480 -0.010 0.000 0.273 155 M C -0.851 175.349 176.300 -0.167 0.000 1.253 155 M CA -0.470 54.696 55.300 -0.224 0.000 0.852 155 M CB 2.008 34.495 32.600 -0.189 0.000 1.708 155 M HN 0.475 nan 8.290 nan 0.000 0.471 156 T N -0.182 114.304 114.554 -0.114 0.000 2.769 156 T HA 0.820 5.164 4.350 -0.010 0.000 0.306 156 T C -1.964 172.702 174.700 -0.056 0.000 1.400 156 T CA -0.553 61.496 62.100 -0.085 0.000 1.007 156 T CB 1.683 70.501 68.868 -0.083 0.000 1.392 156 T HN 0.807 nan 8.240 nan 0.000 0.500 157 V N 2.830 122.713 119.914 -0.051 0.000 2.540 157 V HA 0.819 4.933 4.120 -0.010 0.000 0.302 157 V C 0.028 176.092 176.094 -0.050 0.000 1.035 157 V CA -0.459 61.815 62.300 -0.044 0.000 0.873 157 V CB 1.381 33.181 31.823 -0.040 0.000 0.992 157 V HN 0.885 nan 8.190 nan 0.000 0.428 158 V N 1.920 121.803 119.914 -0.052 0.000 3.158 158 V HA 0.799 4.913 4.120 -0.010 0.000 0.311 158 V C -1.063 174.995 176.094 -0.062 0.000 1.181 158 V CA -1.077 61.188 62.300 -0.058 0.000 1.054 158 V CB 2.598 34.402 31.823 -0.033 0.000 1.085 158 V HN 0.664 nan 8.190 nan 0.000 0.446 159 K N 1.654 122.017 120.400 -0.062 0.000 2.270 159 K HA 0.627 4.941 4.320 -0.010 0.000 0.255 159 K C -0.813 175.781 176.600 -0.009 0.000 0.936 159 K CA -0.589 55.675 56.287 -0.038 0.000 0.809 159 K CB 2.315 34.791 32.500 -0.040 0.000 1.131 159 K HN 0.719 nan 8.250 nan 0.000 0.427 160 L N 3.175 124.406 121.223 0.013 0.000 2.485 160 L HA 0.239 4.573 4.340 -0.010 0.000 0.275 160 L C 0.416 177.351 176.870 0.108 0.000 1.207 160 L CA 0.090 54.960 54.840 0.050 0.000 0.855 160 L CB 0.052 42.144 42.059 0.055 0.000 1.114 160 L HN 0.387 nan 8.230 nan 0.000 0.485 161 I N 1.524 122.160 120.570 0.110 0.000 2.474 161 I HA 0.201 4.365 4.170 -0.010 0.000 0.294 161 I C 0.385 176.552 176.117 0.084 0.000 1.005 161 I CA -0.530 60.822 61.300 0.086 0.000 1.113 161 I CB 2.131 40.189 38.000 0.097 0.000 1.289 161 I HN 0.687 nan 8.210 nan 0.000 0.436 162 S N 4.284 119.975 115.700 -0.014 0.000 2.573 162 S HA -0.034 4.430 4.470 -0.010 0.000 0.277 162 S C 1.201 175.818 174.600 0.029 0.000 1.346 162 S CA -0.043 58.161 58.200 0.006 0.000 1.034 162 S CB 0.593 63.655 63.200 -0.229 0.000 0.879 162 S HN 0.792 nan 8.310 nan 0.000 0.528 163 H N 3.710 122.796 119.070 0.025 0.000 2.353 163 H HA -0.136 4.415 4.556 -0.009 0.000 0.300 163 H C 2.289 177.617 175.328 0.000 0.000 1.090 163 H CA 2.168 58.238 56.048 0.037 0.000 1.327 163 H CB -0.111 29.684 29.762 0.055 0.000 1.383 163 H HN 0.909 nan 8.280 nan 0.000 0.508 164 R N 0.726 121.198 120.500 -0.047 0.000 2.120 164 R HA -0.112 4.222 4.340 -0.010 0.000 0.234 164 R C 2.150 178.324 176.300 -0.209 0.000 1.123 164 R CA 1.813 57.842 56.100 -0.117 0.000 0.975 164 R CB -0.428 29.848 30.300 -0.039 0.000 0.866 164 R HN 0.406 nan 8.270 nan 0.000 0.446 165 E N 0.267 120.319 120.200 -0.247 0.000 2.107 165 E HA -0.146 4.198 4.350 -0.010 0.000 0.191 165 E C 1.492 177.815 176.600 -0.463 0.000 0.982 165 E CA 1.025 57.200 56.400 -0.375 0.000 0.809 165 E CB -0.023 29.448 29.700 -0.383 0.000 0.756 165 E HN 0.432 nan 8.360 nan 0.000 0.459 166 c N 0.884 119.336 118.600 -0.246 0.000 2.456 166 c HA 0.056 4.620 4.570 -0.010 0.000 0.279 166 c C 2.201 176.278 174.090 -0.021 0.000 1.427 166 c CA 0.498 56.792 56.329 -0.058 0.000 1.778 166 c CB -0.705 41.856 42.510 0.086 0.000 1.842 166 c HN 0.451 nan 8.230 nan 0.000 0.531 167 Q N -0.216 119.486 119.800 -0.164 0.000 2.360 167 Q HA 0.071 4.405 4.340 -0.010 0.000 0.202 167 Q C 0.477 176.448 176.000 -0.049 0.000 0.915 167 Q CA 0.159 55.905 55.803 -0.095 0.000 0.943 167 Q CB 0.165 28.782 28.738 -0.201 0.000 1.064 167 Q HN 0.663 nan 8.270 nan 0.000 0.511 168 Q N 0.952 120.688 119.800 -0.107 0.000 2.474 168 Q HA -0.010 4.324 4.340 -0.010 0.000 0.256 168 Q C -1.457 174.580 176.000 0.062 0.000 1.048 168 Q CA -1.011 54.757 55.803 -0.059 0.000 0.922 168 Q CB 0.026 28.665 28.738 -0.165 0.000 1.288 168 Q HN 0.076 nan 8.270 nan 0.000 0.484 169 P HA -0.212 nan 4.420 nan 0.000 0.214 169 P C 0.459 177.780 177.300 0.035 0.000 1.169 169 P CA 1.809 64.938 63.100 0.048 0.000 0.908 169 P CB 0.020 31.742 31.700 0.036 0.000 0.791 170 H N -2.900 116.221 119.070 0.086 0.000 2.563 170 H HA 0.021 4.571 4.556 -0.010 0.000 0.272 170 H C 1.093 176.403 175.328 -0.029 0.000 1.005 170 H CA 0.765 56.837 56.048 0.039 0.000 1.171 170 H CB -0.472 29.308 29.762 0.030 0.000 1.351 170 H HN 0.255 nan 8.280 nan 0.000 0.602 171 Y N -1.931 118.303 120.300 -0.110 0.000 2.744 171 Y HA 0.095 4.639 4.550 -0.010 0.000 0.150 171 Y C 0.804 176.479 175.900 -0.375 0.000 0.892 171 Y CA -0.128 57.771 58.100 -0.335 0.000 1.598 171 Y CB -0.307 38.004 38.460 -0.248 0.000 1.096 171 Y HN -0.076 nan 8.280 nan 0.000 0.405 172 Y N 0.221 120.668 120.300 0.245 0.000 2.500 172 Y HA 0.400 4.944 4.550 -0.010 0.000 0.246 172 Y C 1.262 177.236 175.900 0.124 0.000 1.146 172 Y CA -0.358 57.853 58.100 0.184 0.000 1.230 172 Y CB 0.113 38.729 38.460 0.260 0.000 1.214 172 Y HN 0.558 nan 8.280 nan 0.000 0.526 173 G N 0.584 109.500 108.800 0.193 0.000 2.614 173 G HA2 -0.357 3.597 3.960 -0.010 0.000 0.303 173 G HA3 -0.357 3.597 3.960 -0.010 0.000 0.303 173 G C 1.244 176.211 174.900 0.111 0.000 1.270 173 G CA 0.628 45.795 45.100 0.112 0.000 0.988 173 G HN 0.241 nan 8.290 nan 0.000 0.551 174 S N 1.075 116.830 115.700 0.092 0.000 2.650 174 S HA 0.124 4.587 4.470 -0.010 0.000 0.219 174 S C 1.777 176.449 174.600 0.120 0.000 0.960 174 S CA 1.275 59.531 58.200 0.094 0.000 0.925 174 S CB -0.026 63.212 63.200 0.064 0.000 0.775 174 S HN 0.555 nan 8.310 nan 0.000 0.525 175 E N 0.592 120.882 120.200 0.149 0.000 2.208 175 E HA -0.005 4.338 4.350 -0.010 0.000 0.193 175 E C 0.550 177.289 176.600 0.231 0.000 0.988 175 E CA 0.406 56.886 56.400 0.133 0.000 0.828 175 E CB 0.200 29.956 29.700 0.093 0.000 0.763 175 E HN 0.232 nan 8.360 nan 0.000 0.478 176 V N 2.378 122.475 119.914 0.304 0.000 2.383 176 V HA 0.145 4.259 4.120 -0.010 0.000 0.275 176 V C 0.161 176.451 176.094 0.327 0.000 1.036 176 V CA -0.306 62.203 62.300 0.349 0.000 0.889 176 V CB 1.147 33.162 31.823 0.320 0.000 0.985 176 V HN 0.204 nan 8.190 nan 0.000 0.459 177 T N 2.248 116.991 114.554 0.315 0.000 2.884 177 T HA 0.279 4.623 4.350 -0.010 0.000 0.277 177 T C 1.270 176.078 174.700 0.181 0.000 0.976 177 T CA 0.218 62.469 62.100 0.252 0.000 0.956 177 T CB 1.134 70.088 68.868 0.143 0.000 1.113 177 T HN 0.868 nan 8.240 nan 0.000 0.554 178 T N -2.359 112.171 114.554 -0.040 0.000 3.113 178 T HA 0.101 4.445 4.350 -0.010 0.000 0.263 178 T C 1.176 175.807 174.700 -0.115 0.000 1.143 178 T CA 0.384 62.366 62.100 -0.197 0.000 1.090 178 T CB -0.420 68.293 68.868 -0.258 0.000 0.922 178 T HN 0.650 nan 8.240 nan 0.000 0.521 179 K N 0.319 120.663 120.400 -0.093 0.000 2.417 179 K HA 0.380 4.694 4.320 -0.010 0.000 0.196 179 K C 0.151 176.829 176.600 0.129 0.000 1.023 179 K CA 0.091 56.312 56.287 -0.111 0.000 1.122 179 K CB 0.079 32.432 32.500 -0.245 0.000 0.850 179 K HN 0.450 nan 8.250 nan 0.000 0.521 180 M N 0.715 120.407 119.600 0.153 0.000 2.644 180 M HA 0.459 4.933 4.480 -0.010 0.000 0.304 180 M C -1.014 175.394 176.300 0.181 0.000 1.215 180 M CA -0.841 54.574 55.300 0.191 0.000 0.871 180 M CB 2.166 34.898 32.600 0.220 0.000 1.740 180 M HN -0.157 nan 8.290 nan 0.000 0.464 181 L N 0.692 122.018 121.223 0.171 0.000 2.408 181 L HA 0.615 4.949 4.340 -0.010 0.000 0.268 181 L C -1.313 175.668 176.870 0.185 0.000 0.986 181 L CA -0.808 54.133 54.840 0.169 0.000 0.820 181 L CB 2.284 44.426 42.059 0.137 0.000 1.303 181 L HN 0.766 nan 8.230 nan 0.000 0.411 182 c N 2.180 120.883 118.600 0.172 0.000 2.397 182 c HA 0.964 5.528 4.570 -0.010 0.000 0.343 182 c C 0.350 174.545 174.090 0.174 0.000 1.188 182 c CA -0.445 55.999 56.329 0.192 0.000 1.992 182 c CB 1.127 43.759 42.510 0.202 0.000 2.358 182 c HN 0.907 nan 8.230 nan 0.000 0.518 183 A N 1.263 124.208 122.820 0.209 0.000 2.589 183 A HA 0.986 5.300 4.320 -0.010 0.000 0.296 183 A C -0.903 176.765 177.584 0.140 0.000 1.062 183 A CA 0.210 52.318 52.037 0.119 0.000 0.686 183 A CB 1.228 20.220 19.000 -0.012 0.000 1.282 183 A HN 2.019 nan 8.150 nan 0.000 0.404 184 A N 0.664 123.501 122.820 0.029 0.000 2.540 184 A HA 0.684 4.998 4.320 -0.010 0.000 0.291 184 A C -1.938 175.524 177.584 -0.204 0.000 1.083 184 A CA -0.298 51.715 52.037 -0.040 0.000 0.650 184 A CB 0.754 19.746 19.000 -0.012 0.000 1.292 184 A HN 1.002 nan 8.150 nan 0.000 0.435 185 D N 0.102 120.328 120.400 -0.289 0.000 2.280 185 D HA 0.533 5.167 4.640 -0.010 0.000 0.243 185 D C -1.752 174.133 176.300 -0.693 0.000 1.129 185 D CA -1.748 52.049 54.000 -0.339 0.000 0.848 185 D CB 1.494 42.177 40.800 -0.194 0.000 1.107 185 D HN 0.054 nan 8.370 nan 0.000 0.471 186 P HA -0.137 nan 4.420 nan 0.000 0.217 186 P C 0.761 177.675 177.300 -0.642 0.000 1.148 186 P CA 1.072 63.826 63.100 -0.577 0.000 0.828 186 P CB 0.300 31.839 31.700 -0.270 0.000 0.783 187 Q N -3.088 116.472 119.800 -0.400 0.000 2.360 187 Q HA 0.032 4.366 4.340 -0.010 0.000 0.202 187 Q C 0.009 175.997 176.000 -0.019 0.000 0.915 187 Q CA 0.078 55.782 55.803 -0.165 0.000 0.943 187 Q CB -0.306 28.398 28.738 -0.057 0.000 1.064 187 Q HN 0.385 nan 8.270 nan 0.000 0.511 188 W N 0.666 121.957 121.300 -0.015 0.000 5.121 188 W HA -0.265 4.389 4.660 -0.010 0.000 0.372 188 W C 0.959 177.467 176.519 -0.019 0.000 1.394 188 W CA 0.252 57.584 57.345 -0.021 0.000 0.885 188 W CB -1.556 27.883 29.460 -0.036 0.000 2.520 188 W HN 0.051 nan 8.180 nan 0.000 1.455 189 K N -1.078 119.378 120.400 0.094 0.000 2.308 189 K HA 0.170 4.484 4.320 -0.010 0.000 0.197 189 K C 1.063 177.684 176.600 0.035 0.000 1.049 189 K CA 1.059 57.384 56.287 0.062 0.000 0.991 189 K CB 0.541 33.057 32.500 0.026 0.000 0.836 189 K HN 0.145 nan 8.250 nan 0.000 0.500 190 T N 0.424 114.988 114.554 0.016 0.000 2.908 190 T HA 0.479 4.823 4.350 -0.010 0.000 0.290 190 T C -1.836 172.875 174.700 0.017 0.000 1.034 190 T CA -0.493 61.606 62.100 -0.002 0.000 1.010 190 T CB 1.603 70.450 68.868 -0.034 0.000 1.068 190 T HN 0.132 nan 8.240 nan 0.000 0.481 191 D N 0.489 120.898 120.400 0.014 0.000 2.808 191 D HA 0.341 4.975 4.640 -0.010 0.000 0.294 191 D C -0.750 175.563 176.300 0.022 0.000 1.278 191 D CA -0.236 53.790 54.000 0.043 0.000 0.756 191 D CB 0.863 41.714 40.800 0.085 0.000 1.271 191 D HN 0.628 nan 8.370 nan 0.000 0.425 192 S N -0.265 115.462 115.700 0.045 0.000 2.681 192 S HA 0.763 5.227 4.470 -0.010 0.000 0.270 192 S C -0.049 174.547 174.600 -0.008 0.000 1.209 192 S CA -0.474 57.734 58.200 0.014 0.000 0.988 192 S CB 1.354 64.585 63.200 0.052 0.000 1.006 192 S HN 0.839 nan 8.310 nan 0.000 0.558 193 c N -0.151 118.431 118.600 -0.030 0.000 3.320 193 c HA 0.464 5.028 4.570 -0.010 0.000 0.335 193 c C -0.813 173.260 174.090 -0.028 0.000 1.430 193 c CA -0.556 55.760 56.329 -0.022 0.000 1.271 193 c CB 1.167 43.662 42.510 -0.026 0.000 1.609 193 c HN 1.108 nan 8.230 nan 0.000 0.457 194 Q N 0.937 120.742 119.800 0.007 0.000 2.398 194 Q HA 0.351 4.685 4.340 -0.010 0.000 0.329 194 Q C 1.080 177.058 176.000 -0.036 0.000 1.079 194 Q CA 1.990 57.818 55.803 0.040 0.000 1.041 194 Q CB 0.014 28.811 28.738 0.099 0.000 1.084 194 Q HN 1.676 nan 8.270 nan 0.000 0.386 195 G N 3.754 112.553 108.800 -0.002 0.000 2.316 195 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.203 195 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.203 195 G C 0.350 175.247 174.900 -0.007 0.000 0.999 195 G CA 0.181 45.196 45.100 -0.143 0.000 0.649 195 G HN 0.722 nan 8.290 nan 0.000 0.489 196 D N 1.101 121.500 120.400 -0.001 0.000 2.367 196 D HA 0.203 4.837 4.640 -0.010 0.000 0.207 196 D C 1.236 177.606 176.300 0.118 0.000 1.034 196 D CA 0.586 54.628 54.000 0.070 0.000 0.861 196 D CB 0.283 41.090 40.800 0.012 0.000 0.943 196 D HN 0.330 nan 8.370 nan 0.000 0.515 197 S N -0.271 115.480 115.700 0.085 0.000 2.571 197 S HA 0.231 4.695 4.470 -0.010 0.000 0.298 197 S C 1.588 176.196 174.600 0.013 0.000 1.280 197 S CA 0.968 59.204 58.200 0.061 0.000 1.052 197 S CB 0.792 64.064 63.200 0.119 0.000 0.799 197 S HN 0.501 nan 8.310 nan 0.000 0.501 198 G N 1.763 110.558 108.800 -0.009 0.000 2.225 198 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.254 198 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.254 198 G C 0.404 175.370 174.900 0.109 0.000 0.988 198 G CA 0.015 45.111 45.100 -0.007 0.000 0.625 198 G HN 1.150 nan 8.290 nan 0.000 0.527 199 G N 0.807 109.721 108.800 0.189 0.000 2.572 199 G HA2 0.608 4.562 3.960 -0.010 0.000 0.261 199 G HA3 0.608 4.562 3.960 -0.010 0.000 0.261 199 G C -1.823 173.249 174.900 0.285 0.000 1.197 199 G CA -0.355 44.927 45.100 0.304 0.000 0.870 199 G HN 0.324 nan 8.290 nan 0.000 0.548 200 P HA 0.151 nan 4.420 nan 0.000 0.276 200 P C -0.871 176.546 177.300 0.195 0.000 1.230 200 P CA -0.341 62.920 63.100 0.269 0.000 0.776 200 P CB 1.713 33.652 31.700 0.399 0.000 0.888 201 L N 5.690 126.962 121.223 0.082 0.000 2.313 201 L HA 0.296 4.630 4.340 -0.010 0.000 0.273 201 L C -0.877 175.952 176.870 -0.068 0.000 1.028 201 L CA -0.636 54.151 54.840 -0.087 0.000 0.871 201 L CB 0.846 42.689 42.059 -0.360 0.000 1.242 201 L HN 0.044 nan 8.230 nan 0.000 0.434 202 V N 3.780 123.680 119.914 -0.023 0.000 2.481 202 V HA 0.481 4.595 4.120 -0.010 0.000 0.286 202 V C -0.144 175.915 176.094 -0.058 0.000 1.042 202 V CA -0.378 61.888 62.300 -0.056 0.000 0.928 202 V CB 1.346 33.153 31.823 -0.028 0.000 0.986 202 V HN 0.832 nan 8.190 nan 0.000 0.462 203 c N 2.857 121.412 118.600 -0.076 0.000 2.547 203 c HA 0.478 5.042 4.570 -0.010 0.000 0.313 203 c C 0.623 174.680 174.090 -0.055 0.000 1.191 203 c CA -0.718 55.575 56.329 -0.060 0.000 1.474 203 c CB 1.574 44.048 42.510 -0.061 0.000 2.081 203 c HN 0.851 nan 8.230 nan 0.000 0.476 204 S N 2.376 118.053 115.700 -0.038 0.000 2.423 204 S HA 0.420 4.884 4.470 -0.010 0.000 0.302 204 S C -0.645 173.935 174.600 -0.034 0.000 1.143 204 S CA -0.264 57.917 58.200 -0.032 0.000 1.080 204 S CB -0.431 62.759 63.200 -0.018 0.000 1.081 204 S HN 0.559 nan 8.310 nan 0.000 0.522 205 L N 5.999 127.200 121.223 -0.037 0.000 2.316 205 L HA 0.445 4.779 4.340 -0.010 0.000 0.280 205 L C 0.325 177.180 176.870 -0.025 0.000 1.006 205 L CA 0.557 55.379 54.840 -0.031 0.000 0.836 205 L CB 0.701 42.741 42.059 -0.031 0.000 1.221 205 L HN 0.870 nan 8.230 nan 0.000 0.418 206 Q N 4.116 123.903 119.800 -0.022 0.000 2.468 206 Q HA -0.217 4.116 4.340 -0.010 0.000 0.289 206 Q C 1.006 176.997 176.000 -0.015 0.000 1.299 206 Q CA 0.792 56.585 55.803 -0.017 0.000 0.838 206 Q CB -1.872 26.857 28.738 -0.014 0.000 1.195 206 Q HN 1.299 nan 8.270 nan 0.000 0.456 207 G N -0.265 108.526 108.800 -0.015 0.000 2.159 207 G HA2 -0.352 3.602 3.960 -0.010 0.000 0.256 207 G HA3 -0.352 3.602 3.960 -0.010 0.000 0.256 207 G C -0.062 174.831 174.900 -0.013 0.000 0.977 207 G CA 0.425 45.519 45.100 -0.011 0.000 0.652 207 G HN 0.386 nan 8.290 nan 0.000 0.531 208 R N 0.118 120.605 120.500 -0.022 0.000 2.513 208 R HA 0.685 5.019 4.340 -0.010 0.000 0.301 208 R C 0.412 176.680 176.300 -0.054 0.000 0.968 208 R CA -1.119 54.962 56.100 -0.032 0.000 0.872 208 R CB 0.392 30.672 30.300 -0.033 0.000 1.177 208 R HN 0.030 nan 8.270 nan 0.000 0.444 209 M N 3.553 123.111 119.600 -0.070 0.000 2.303 209 M HA 0.161 4.635 4.480 -0.010 0.000 0.350 209 M C -0.509 175.683 176.300 -0.178 0.000 1.518 209 M CA 0.810 56.036 55.300 -0.124 0.000 1.070 209 M CB 0.503 33.008 32.600 -0.158 0.000 1.910 209 M HN 0.632 nan 8.290 nan 0.000 0.458 210 T N 4.123 118.578 114.554 -0.166 0.000 2.881 210 T HA 0.391 4.735 4.350 -0.010 0.000 0.290 210 T C -0.432 174.169 174.700 -0.165 0.000 1.000 210 T CA -0.694 61.313 62.100 -0.155 0.000 0.978 210 T CB 1.903 70.718 68.868 -0.089 0.000 0.997 210 T HN 0.529 nan 8.240 nan 0.000 0.443 211 L N 3.904 125.024 121.223 -0.173 0.000 2.448 211 L HA 0.280 4.614 4.340 -0.010 0.000 0.278 211 L C 1.272 178.110 176.870 -0.055 0.000 1.201 211 L CA 0.806 55.569 54.840 -0.129 0.000 1.036 211 L CB -0.611 41.378 42.059 -0.117 0.000 1.325 211 L HN 0.754 nan 8.230 nan 0.000 0.441 212 T N 2.180 116.703 114.554 -0.053 0.000 2.978 212 T HA 0.263 4.606 4.350 -0.010 0.000 0.262 212 T C 0.712 175.417 174.700 0.008 0.000 1.063 212 T CA 0.795 62.881 62.100 -0.023 0.000 1.140 212 T CB 0.050 68.891 68.868 -0.045 0.000 0.886 212 T HN 0.678 nan 8.240 nan 0.000 0.470 213 G N -0.097 108.698 108.800 -0.008 0.000 2.694 213 G HA2 0.705 4.659 3.960 -0.010 0.000 0.290 213 G HA3 0.705 4.659 3.960 -0.010 0.000 0.290 213 G C -1.735 173.252 174.900 0.145 0.000 1.386 213 G CA -0.794 44.344 45.100 0.064 0.000 0.872 213 G HN 0.266 nan 8.290 nan 0.000 0.475 214 I N 0.580 121.295 120.570 0.241 0.000 2.498 214 I HA 0.250 4.414 4.170 -0.010 0.000 0.290 214 I C -0.105 176.183 176.117 0.286 0.000 1.032 214 I CA -1.051 60.382 61.300 0.222 0.000 1.073 214 I CB 2.387 40.446 38.000 0.099 0.000 1.251 214 I HN 0.126 nan 8.210 nan 0.000 0.426 215 V N 4.992 125.057 119.914 0.253 0.000 2.493 215 V HA -0.019 4.095 4.120 -0.010 0.000 0.292 215 V C 0.839 176.905 176.094 -0.047 0.000 1.016 215 V CA 0.802 63.081 62.300 -0.035 0.000 1.097 215 V CB 0.879 32.722 31.823 0.032 0.000 0.947 215 V HN 0.984 nan 8.190 nan 0.000 0.479 216 S N 5.036 120.637 115.700 -0.165 0.000 3.334 216 S HA 0.337 4.801 4.470 -0.010 0.000 0.224 216 S C -0.013 174.614 174.600 0.045 0.000 0.959 216 S CA -0.017 58.214 58.200 0.053 0.000 0.815 216 S CB 0.532 63.815 63.200 0.138 0.000 0.861 216 S HN 0.866 nan 8.310 nan 0.000 0.596 217 W N 0.094 121.263 121.300 -0.218 0.000 2.961 217 W HA 0.663 5.317 4.660 -0.011 0.000 0.368 217 W C -0.546 175.871 176.519 -0.171 0.000 1.213 217 W CA -0.566 56.667 57.345 -0.186 0.000 1.173 217 W CB 0.410 29.843 29.460 -0.044 0.000 1.487 217 W HN 0.662 nan 8.180 nan 0.000 0.585 218 G N 1.082 110.025 108.800 0.239 0.000 2.404 218 G HA2 0.376 4.330 3.960 -0.010 0.000 0.298 218 G HA3 0.376 4.330 3.960 -0.010 0.000 0.298 218 G C -2.264 172.783 174.900 0.245 0.000 1.577 218 G CA -1.320 43.853 45.100 0.121 0.000 0.847 218 G HN 0.638 nan 8.290 nan 0.000 0.598 219 R N 0.989 121.671 120.500 0.303 0.000 2.220 219 R HA 0.597 4.931 4.340 -0.010 0.000 0.340 219 R C 1.132 177.506 176.300 0.122 0.000 1.076 219 R CA 1.442 57.676 56.100 0.223 0.000 0.920 219 R CB -0.032 30.433 30.300 0.275 0.000 1.062 219 R HN 2.431 nan 8.270 nan 0.000 0.469 220 G N 2.478 111.331 108.800 0.088 0.000 2.645 220 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.246 220 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.246 220 G C -0.945 173.989 174.900 0.056 0.000 1.322 220 G CA -0.143 44.990 45.100 0.056 0.000 0.898 220 G HN 0.810 nan 8.290 nan 0.000 0.573 221 c N -0.152 118.475 118.600 0.045 0.000 2.446 221 c HA 0.824 5.388 4.570 -0.010 0.000 0.329 221 c C 1.045 175.169 174.090 0.056 0.000 1.166 221 c CA 0.784 57.141 56.329 0.047 0.000 1.341 221 c CB 0.306 42.837 42.510 0.034 0.000 1.970 221 c HN 2.666 nan 8.230 nan 0.000 0.452 222 A N 3.263 126.137 122.820 0.090 0.000 2.832 222 A HA -0.185 4.129 4.320 -0.010 0.000 0.280 222 A C -0.071 177.585 177.584 0.121 0.000 1.464 222 A CA 0.808 52.929 52.037 0.139 0.000 0.804 222 A CB -2.081 16.980 19.000 0.101 0.000 1.020 222 A HN 0.831 nan 8.150 nan 0.000 0.563 223 L N -0.523 120.721 121.223 0.034 0.000 2.357 223 L HA 0.355 4.689 4.340 -0.010 0.000 0.273 223 L C 0.985 177.606 176.870 -0.414 0.000 1.080 223 L CA -0.669 54.100 54.840 -0.118 0.000 0.803 223 L CB 1.070 43.057 42.059 -0.120 0.000 1.174 223 L HN 0.442 nan 8.230 nan 0.000 0.443 224 K N 2.377 122.390 120.400 -0.645 0.000 2.484 224 K HA -0.084 4.230 4.320 -0.010 0.000 0.280 224 K C -0.192 175.530 176.600 -1.464 0.000 1.013 224 K CA 0.160 55.606 56.287 -1.402 0.000 1.029 224 K CB 0.209 32.223 32.500 -0.811 0.000 0.902 224 K HN 0.636 nan 8.250 nan 0.000 0.481 225 D N 2.491 121.479 120.400 -2.352 0.000 2.837 225 D HA -0.158 4.476 4.640 -0.010 0.000 0.230 225 D C -0.866 174.689 176.300 -1.241 0.000 1.152 225 D CA 1.043 54.052 54.000 -1.652 0.000 0.736 225 D CB -0.313 39.815 40.800 -1.120 0.000 1.084 225 D HN 0.486 nan 8.370 nan 0.000 0.429 226 K N -0.178 119.696 120.400 -0.876 0.000 2.753 226 K HA 0.347 4.661 4.320 -0.010 0.000 0.185 226 K C -2.542 174.071 176.600 0.020 0.000 1.071 226 K CA -1.442 54.604 56.287 -0.401 0.000 0.999 226 K CB 1.674 34.042 32.500 -0.220 0.000 1.244 226 K HN 0.050 nan 8.250 nan 0.000 0.594 227 P HA 0.030 nan 4.420 nan 0.000 0.271 227 P C 0.446 177.878 177.300 0.219 0.000 1.244 227 P CA -0.150 63.134 63.100 0.306 0.000 0.793 227 P CB 0.671 32.563 31.700 0.320 0.000 0.984 228 G N -0.217 108.677 108.800 0.156 0.000 2.395 228 G HA2 0.473 4.427 3.960 -0.010 0.000 0.283 228 G HA3 0.473 4.427 3.960 -0.010 0.000 0.283 228 G C -0.937 173.851 174.900 -0.186 0.000 1.178 228 G CA -0.329 44.733 45.100 -0.064 0.000 0.837 228 G HN 0.325 nan 8.290 nan 0.000 0.518 229 V N 1.926 121.448 119.914 -0.653 0.000 2.459 229 V HA 0.491 4.605 4.120 -0.010 0.000 0.295 229 V C -0.917 174.780 176.094 -0.663 0.000 1.029 229 V CA -0.606 61.261 62.300 -0.721 0.000 0.874 229 V CB 0.840 31.611 31.823 -1.754 0.000 0.985 229 V HN 0.672 nan 8.190 nan 0.000 0.438 230 Y N 0.635 120.829 120.300 -0.176 0.000 2.536 230 Y HA 0.457 5.000 4.550 -0.010 0.000 0.347 230 Y C 0.764 176.673 175.900 0.014 0.000 1.000 230 Y CA -0.956 57.112 58.100 -0.053 0.000 1.051 230 Y CB 1.960 40.412 38.460 -0.014 0.000 1.259 230 Y HN 0.501 nan 8.280 nan 0.000 0.468 231 T N 2.804 117.464 114.554 0.178 0.000 2.799 231 T HA 0.089 4.433 4.350 -0.010 0.000 0.296 231 T C 0.191 175.002 174.700 0.184 0.000 0.947 231 T CA -0.357 61.821 62.100 0.131 0.000 1.141 231 T CB -0.042 68.803 68.868 -0.039 0.000 0.891 231 T HN 0.411 nan 8.240 nan 0.000 0.533 232 R N 4.053 124.715 120.500 0.270 0.000 2.357 232 R HA 0.159 4.492 4.340 -0.010 0.000 0.330 232 R C 1.036 177.562 176.300 0.376 0.000 1.102 232 R CA -0.253 56.008 56.100 0.268 0.000 0.974 232 R CB -0.230 30.208 30.300 0.231 0.000 1.002 232 R HN 0.526 nan 8.270 nan 0.000 0.463 233 V N 3.054 123.116 119.914 0.245 0.000 2.287 233 V HA -0.325 3.789 4.120 -0.010 0.000 0.248 233 V C 2.342 178.589 176.094 0.255 0.000 1.053 233 V CA 2.271 64.720 62.300 0.249 0.000 1.027 233 V CB -0.597 31.302 31.823 0.127 0.000 0.646 233 V HN 0.951 nan 8.190 nan 0.000 0.447 234 S N 0.355 116.147 115.700 0.153 0.000 2.392 234 S HA -0.398 4.066 4.470 -0.010 0.000 0.232 234 S C 1.947 176.561 174.600 0.023 0.000 1.041 234 S CA 2.263 60.501 58.200 0.063 0.000 1.026 234 S CB -0.898 62.318 63.200 0.026 0.000 0.845 234 S HN 0.807 nan 8.310 nan 0.000 0.465 235 H N 1.003 120.066 119.070 -0.012 0.000 2.421 235 H HA 0.039 4.590 4.556 -0.007 0.000 0.298 235 H C 0.937 176.084 175.328 -0.303 0.000 1.087 235 H CA 1.710 57.633 56.048 -0.208 0.000 1.330 235 H CB -0.436 29.132 29.762 -0.323 0.000 1.388 235 H HN 0.543 nan 8.280 nan 0.000 0.526 236 F N -0.121 119.805 119.950 -0.041 0.000 2.692 236 F HA 0.150 4.671 4.527 -0.011 0.000 0.303 236 F C 1.630 177.483 175.800 0.089 0.000 1.114 236 F CA -0.109 57.896 58.000 0.007 0.000 1.361 236 F CB -0.130 38.926 39.000 0.094 0.000 1.063 236 F HN 0.117 nan 8.300 nan 0.000 0.550 237 L N 0.618 121.904 121.223 0.105 0.000 2.021 237 L HA -0.209 4.125 4.340 -0.010 0.000 0.215 237 L C -0.218 176.693 176.870 0.069 0.000 1.074 237 L CA 1.746 56.629 54.840 0.072 0.000 0.760 237 L CB -1.923 40.122 42.059 -0.023 0.000 0.889 237 L HN 0.109 nan 8.230 nan 0.000 0.433 238 P HA -0.218 nan 4.420 nan 0.000 0.216 238 P C 1.213 178.577 177.300 0.107 0.000 1.150 238 P CA 1.334 64.449 63.100 0.026 0.000 0.837 238 P CB -0.096 31.596 31.700 -0.015 0.000 0.786 239 W N 0.267 121.596 121.300 0.050 0.000 2.381 239 W HA -0.107 4.548 4.660 -0.008 0.000 0.301 239 W C 1.941 178.565 176.519 0.175 0.000 1.205 239 W CA 1.279 58.731 57.345 0.178 0.000 1.285 239 W CB -0.677 28.972 29.460 0.315 0.000 1.133 239 W HN -0.210 nan 8.180 nan 0.000 0.521 240 I N 0.356 121.119 120.570 0.322 0.000 2.179 240 I HA -0.312 3.852 4.170 -0.010 0.000 0.242 240 I C 2.702 178.708 176.117 -0.184 0.000 1.088 240 I CA 1.795 63.125 61.300 0.050 0.000 1.357 240 I CB -0.802 37.291 38.000 0.155 0.000 1.051 240 I HN 0.001 nan 8.210 nan 0.000 0.409 241 R N 1.404 121.833 120.500 -0.118 0.000 2.070 241 R HA -0.195 4.139 4.340 -0.010 0.000 0.233 241 R C 2.552 178.702 176.300 -0.249 0.000 1.137 241 R CA 2.343 58.341 56.100 -0.170 0.000 0.945 241 R CB -0.302 29.935 30.300 -0.105 0.000 0.845 241 R HN 0.441 nan 8.270 nan 0.000 0.430 242 S N -0.267 115.269 115.700 -0.273 0.000 2.399 242 S HA -0.142 4.322 4.470 -0.010 0.000 0.231 242 S C 1.592 175.860 174.600 -0.554 0.000 1.022 242 S CA 0.962 58.932 58.200 -0.382 0.000 0.983 242 S CB -0.452 62.506 63.200 -0.404 0.000 0.803 242 S HN 0.495 nan 8.310 nan 0.000 0.480 243 H N 2.051 120.801 119.070 -0.533 0.000 2.539 243 H HA 0.228 4.781 4.556 -0.006 0.000 0.267 243 H C 0.990 175.929 175.328 -0.648 0.000 0.982 243 H CA 1.084 56.771 56.048 -0.601 0.000 1.146 243 H CB -0.022 29.175 29.762 -0.941 0.000 1.382 243 H HN 0.676 nan 8.280 nan 0.000 0.577 244 T N 0.000 114.194 114.554 -0.600 0.000 3.816 244 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 244 T CA 0.000 61.586 62.100 -0.857 0.000 1.349 244 T CB 0.000 68.238 68.868 -1.050 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658