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 2h5p_1_A DATA FIRST_RESID 6 DATA SEQUENCE AIIKEFMRFK VRMEGSVNGH EFEIEGEGEG RPYEGTQTAK LKVTKGGPLP DATA SEQUENCE FAWDILTPNF XXXSKAYVKH PADIPDYLKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GEFIYKVKLR GTMFPSDGPV MQKKTMGWEA SSERMYPEDG DATA SEQUENCE ALKGEIKMRL KLKDGGHYDA EVKTTYKAKK PVQLPGAYIV GIKLDITSHN DATA SEQUENCE EDYTIVELYE RAEGRHSTGG MDELY 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.601 177.584 0.028 0.000 1.274 6 A CA 0.000 52.057 52.037 0.034 0.000 0.836 6 A CB 0.000 19.029 19.000 0.047 0.000 0.831 7 I N -0.609 119.980 120.570 0.032 0.000 3.228 7 I HA 0.397 4.567 4.170 -0.001 0.000 0.279 7 I C 0.133 176.216 176.117 -0.058 0.000 1.221 7 I CA 0.394 61.688 61.300 -0.010 0.000 1.458 7 I CB 0.051 38.055 38.000 0.006 0.000 1.105 7 I HN 0.441 nan 8.210 nan 0.000 0.445 8 I N 3.449 124.025 120.570 0.009 0.000 2.282 8 I HA 0.243 4.412 4.170 -0.001 0.000 0.290 8 I C 0.084 176.286 176.117 0.140 0.000 1.090 8 I CA -0.208 61.081 61.300 -0.018 0.000 1.231 8 I CB 0.376 38.386 38.000 0.016 0.000 1.434 8 I HN 0.136 nan 8.210 nan 0.000 0.487 9 K N 4.569 125.006 120.400 0.061 0.000 2.102 9 K HA 0.198 4.518 4.320 -0.001 0.000 0.244 9 K C 0.796 177.551 176.600 0.259 0.000 1.021 9 K CA -0.555 55.814 56.287 0.136 0.000 0.913 9 K CB 1.060 33.602 32.500 0.069 0.000 1.062 9 K HN 0.462 nan 8.250 nan 0.000 0.485 10 E N 0.196 120.549 120.200 0.255 0.000 2.268 10 E HA -0.113 4.237 4.350 -0.001 0.000 0.195 10 E C -0.298 176.508 176.600 0.343 0.000 0.995 10 E CA 0.808 57.405 56.400 0.328 0.000 0.836 10 E CB 0.096 29.920 29.700 0.207 0.000 0.763 10 E HN 0.270 nan 8.360 nan 0.000 0.491 11 F N 0.944 120.972 119.950 0.131 0.000 2.493 11 F HA 0.393 4.919 4.527 -0.001 0.000 0.329 11 F C -0.910 174.953 175.800 0.105 0.000 1.126 11 F CA -0.860 57.219 58.000 0.131 0.000 0.937 11 F CB 1.026 40.084 39.000 0.097 0.000 1.146 11 F HN -0.310 nan 8.300 nan 0.000 0.442 12 M N 6.058 125.374 119.600 -0.473 0.000 2.446 12 M HA 0.463 4.943 4.480 -0.001 0.000 0.294 12 M C -0.761 175.359 176.300 -0.301 0.000 1.158 12 M CA -0.504 54.612 55.300 -0.307 0.000 0.899 12 M CB 2.901 35.412 32.600 -0.148 0.000 1.687 12 M HN 0.632 nan 8.290 nan 0.000 0.455 13 R N 1.443 121.819 120.500 -0.207 0.000 2.643 13 R HA 0.852 5.191 4.340 -0.001 0.000 0.272 13 R C -0.957 175.428 176.300 0.142 0.000 0.995 13 R CA -0.481 55.559 56.100 -0.099 0.000 1.032 13 R CB 1.635 31.867 30.300 -0.114 0.000 1.126 13 R HN 0.600 nan 8.270 nan 0.000 0.505 14 F N -1.704 118.250 119.950 0.006 0.000 2.629 14 F HA 0.640 5.166 4.527 -0.001 0.000 0.316 14 F C -1.193 174.551 175.800 -0.092 0.000 1.081 14 F CA -1.293 56.659 58.000 -0.080 0.000 0.954 14 F CB 1.489 40.354 39.000 -0.225 0.000 1.337 14 F HN 0.139 nan 8.300 nan 0.000 0.474 15 K N 1.764 122.268 120.400 0.173 0.000 2.371 15 K HA 0.750 5.069 4.320 -0.001 0.000 0.251 15 K C -1.837 174.918 176.600 0.259 0.000 0.934 15 K CA -1.226 55.158 56.287 0.161 0.000 0.798 15 K CB 2.859 35.408 32.500 0.082 0.000 1.204 15 K HN 0.669 nan 8.250 nan 0.000 0.427 16 V N 2.475 122.598 119.914 0.348 0.000 2.841 16 V HA 0.580 4.700 4.120 -0.001 0.000 0.310 16 V C -1.638 174.667 176.094 0.352 0.000 1.090 16 V CA -0.729 61.829 62.300 0.431 0.000 0.930 16 V CB 1.998 34.247 31.823 0.711 0.000 1.014 16 V HN 0.804 nan 8.190 nan 0.000 0.425 17 R N 5.702 126.375 120.500 0.290 0.000 2.561 17 R HA 0.686 5.025 4.340 -0.001 0.000 0.297 17 R C -1.209 175.211 176.300 0.200 0.000 0.969 17 R CA -0.616 55.626 56.100 0.237 0.000 0.879 17 R CB 1.887 32.271 30.300 0.141 0.000 1.178 17 R HN 0.869 nan 8.270 nan 0.000 0.445 18 M N 3.467 123.209 119.600 0.237 0.000 2.311 18 M HA 0.387 4.867 4.480 -0.001 0.000 0.325 18 M C -1.370 174.931 176.300 0.002 0.000 1.061 18 M CA -0.387 54.973 55.300 0.099 0.000 0.957 18 M CB 1.831 34.521 32.600 0.151 0.000 1.646 18 M HN 0.636 nan 8.290 nan 0.000 0.434 19 E N 2.867 122.992 120.200 -0.126 0.000 2.158 19 E HA 0.737 5.086 4.350 -0.001 0.000 0.271 19 E C -0.572 175.785 176.600 -0.405 0.000 0.911 19 E CA -0.579 55.675 56.400 -0.242 0.000 0.767 19 E CB 2.218 31.823 29.700 -0.159 0.000 1.120 19 E HN 0.887 nan 8.360 nan 0.000 0.405 20 G N 0.829 109.157 108.800 -0.786 0.000 2.687 20 G HA2 0.610 4.570 3.960 -0.001 0.000 0.291 20 G HA3 0.610 4.570 3.960 -0.001 0.000 0.291 20 G C -1.265 173.193 174.900 -0.736 0.000 1.420 20 G CA -0.634 43.991 45.100 -0.792 0.000 0.796 20 G HN 0.478 nan 8.290 nan 0.000 0.485 21 S N -1.752 113.801 115.700 -0.245 0.000 2.541 21 S HA 0.749 5.219 4.470 -0.001 0.000 0.271 21 S C -1.571 173.114 174.600 0.142 0.000 1.133 21 S CA -0.699 57.529 58.200 0.047 0.000 0.876 21 S CB 2.009 65.205 63.200 -0.007 0.000 1.105 21 S HN 1.151 nan 8.310 nan 0.000 0.470 22 V N 2.810 122.807 119.914 0.137 0.000 2.525 22 V HA 0.509 4.628 4.120 -0.001 0.000 0.299 22 V C -0.359 175.735 176.094 -0.001 0.000 1.034 22 V CA -0.784 61.438 62.300 -0.129 0.000 0.863 22 V CB 1.075 32.345 31.823 -0.921 0.000 0.999 22 V HN 1.069 nan 8.190 nan 0.000 0.423 23 N N 3.814 122.556 118.700 0.071 0.000 2.721 23 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 23 N C 1.176 176.748 175.510 0.104 0.000 1.072 23 N CA 1.964 55.074 53.050 0.100 0.000 0.710 23 N CB -0.991 37.559 38.487 0.106 0.000 0.993 23 N HN 1.556 nan 8.380 nan 0.000 0.547 24 G N -1.631 107.225 108.800 0.094 0.000 2.179 24 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.260 24 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.260 24 G C -0.106 174.864 174.900 0.117 0.000 0.977 24 G CA 0.579 45.728 45.100 0.082 0.000 0.641 24 G HN 0.872 nan 8.290 nan 0.000 0.533 25 H N 1.852 120.992 119.070 0.116 0.000 2.782 25 H HA 0.573 5.128 4.556 -0.001 0.000 0.285 25 H C 0.467 175.958 175.328 0.272 0.000 1.093 25 H CA -0.130 56.028 56.048 0.184 0.000 1.410 25 H CB 0.359 30.262 29.762 0.234 0.000 1.439 25 H HN 0.452 nan 8.280 nan 0.000 0.469 26 E N 5.145 125.238 120.200 -0.179 0.000 2.313 26 E HA 0.295 4.644 4.350 -0.001 0.000 0.272 26 E C -0.803 175.828 176.600 0.052 0.000 1.038 26 E CA -0.490 55.867 56.400 -0.070 0.000 0.863 26 E CB 1.359 30.984 29.700 -0.125 0.000 1.060 26 E HN 0.547 nan 8.360 nan 0.000 0.402 27 F N -1.017 118.941 119.950 0.013 0.000 2.741 27 F HA 0.596 5.123 4.527 -0.001 0.000 0.313 27 F C -1.103 174.742 175.800 0.074 0.000 1.153 27 F CA -1.130 56.915 58.000 0.076 0.000 0.931 27 F CB 1.547 40.659 39.000 0.185 0.000 1.335 27 F HN 0.329 nan 8.300 nan 0.000 0.460 28 E N 1.195 121.533 120.200 0.231 0.000 2.356 28 E HA 0.745 5.094 4.350 -0.001 0.000 0.275 28 E C -1.971 174.822 176.600 0.322 0.000 0.904 28 E CA -0.766 55.725 56.400 0.151 0.000 0.757 28 E CB 2.777 32.525 29.700 0.081 0.000 1.232 28 E HN 0.725 nan 8.360 nan 0.000 0.442 29 I N 2.406 123.180 120.570 0.340 0.000 2.582 29 I HA 0.355 4.525 4.170 -0.001 0.000 0.292 29 I C -0.734 175.580 176.117 0.328 0.000 1.066 29 I CA -0.591 60.942 61.300 0.389 0.000 1.053 29 I CB 2.206 40.546 38.000 0.566 0.000 1.241 29 I HN 0.453 nan 8.210 nan 0.000 0.421 30 E N 3.137 123.487 120.200 0.251 0.000 2.238 30 E HA 0.745 5.095 4.350 -0.001 0.000 0.267 30 E C -0.592 176.109 176.600 0.168 0.000 0.887 30 E CA -0.743 55.783 56.400 0.210 0.000 0.769 30 E CB 2.812 32.599 29.700 0.145 0.000 1.187 30 E HN 0.778 nan 8.360 nan 0.000 0.416 31 G N 1.516 110.422 108.800 0.177 0.000 2.708 31 G HA2 0.483 4.442 3.960 -0.001 0.000 0.289 31 G HA3 0.483 4.442 3.960 -0.001 0.000 0.289 31 G C -1.218 173.723 174.900 0.069 0.000 1.416 31 G CA -0.491 44.666 45.100 0.096 0.000 0.829 31 G HN 0.367 nan 8.290 nan 0.000 0.480 32 E N -1.072 119.092 120.200 -0.059 0.000 2.293 32 E HA 0.615 4.964 4.350 -0.001 0.000 0.270 32 E C -0.514 175.782 176.600 -0.507 0.000 0.879 32 E CA -0.822 55.451 56.400 -0.211 0.000 0.756 32 E CB 2.662 32.280 29.700 -0.136 0.000 1.208 32 E HN 0.751 nan 8.360 nan 0.000 0.428 33 G N 1.112 109.262 108.800 -1.084 0.000 2.733 33 G HA2 0.664 4.624 3.960 -0.001 0.000 0.288 33 G HA3 0.664 4.624 3.960 -0.001 0.000 0.288 33 G C -1.297 173.094 174.900 -0.848 0.000 1.373 33 G CA -0.612 43.671 45.100 -1.362 0.000 0.895 33 G HN 0.538 nan 8.290 nan 0.000 0.479 34 E N -1.474 118.441 120.200 -0.474 0.000 2.407 34 E HA 0.694 5.043 4.350 -0.001 0.000 0.279 34 E C -0.437 176.089 176.600 -0.125 0.000 1.012 34 E CA -0.816 55.428 56.400 -0.260 0.000 0.800 34 E CB 1.753 31.369 29.700 -0.139 0.000 1.276 34 E HN 1.496 nan 8.360 nan 0.000 0.452 35 G N 0.684 109.450 108.800 -0.057 0.000 2.341 35 G HA2 0.414 4.373 3.960 -0.001 0.000 0.299 35 G HA3 0.414 4.373 3.960 -0.001 0.000 0.299 35 G C -1.580 173.528 174.900 0.347 0.000 1.274 35 G CA -1.083 44.126 45.100 0.183 0.000 0.853 35 G HN 0.372 nan 8.290 nan 0.000 0.493 36 R N 0.874 121.623 120.500 0.416 0.000 2.415 36 R HA 0.347 4.686 4.340 -0.001 0.000 0.292 36 R C -2.059 174.398 176.300 0.262 0.000 1.295 36 R CA -1.536 54.765 56.100 0.335 0.000 1.137 36 R CB 2.419 32.905 30.300 0.310 0.000 1.135 36 R HN 0.191 nan 8.270 nan 0.000 0.560 37 P HA -0.166 nan 4.420 nan 0.000 0.218 37 P C 0.213 177.343 177.300 -0.284 0.000 1.148 37 P CA 1.318 64.246 63.100 -0.288 0.000 0.822 37 P CB 0.170 31.473 31.700 -0.663 0.000 0.784 38 Y N -0.858 119.487 120.300 0.075 0.000 2.523 38 Y HA 0.074 4.623 4.550 -0.001 0.000 0.279 38 Y C 1.931 177.884 175.900 0.089 0.000 1.139 38 Y CA 0.540 58.685 58.100 0.075 0.000 1.296 38 Y CB -0.458 38.038 38.460 0.060 0.000 1.045 38 Y HN 0.057 nan 8.280 nan 0.000 0.538 39 E N -0.803 119.526 120.200 0.215 0.000 2.452 39 E HA 0.174 4.523 4.350 -0.001 0.000 0.197 39 E C 1.409 178.087 176.600 0.131 0.000 1.022 39 E CA 0.464 56.967 56.400 0.171 0.000 0.890 39 E CB 0.359 30.168 29.700 0.182 0.000 0.918 39 E HN 0.421 nan 8.360 nan 0.000 0.496 40 G N 2.493 111.367 108.800 0.123 0.000 2.147 40 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.244 40 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.244 40 G C 0.279 175.215 174.900 0.059 0.000 1.005 40 G CA 0.635 45.785 45.100 0.083 0.000 0.713 40 G HN 0.325 nan 8.290 nan 0.000 0.515 41 T N -2.501 112.112 114.554 0.099 0.000 2.893 41 T HA 0.798 5.148 4.350 -0.001 0.000 0.291 41 T C -0.657 174.036 174.700 -0.013 0.000 1.028 41 T CA 0.169 62.266 62.100 -0.006 0.000 0.995 41 T CB 2.565 71.510 68.868 0.129 0.000 1.051 41 T HN 1.359 nan 8.240 nan 0.000 0.470 42 Q N 0.183 119.858 119.800 -0.208 0.000 2.578 42 Q HA 0.677 5.017 4.340 -0.001 0.000 0.284 42 Q C -1.463 174.464 176.000 -0.121 0.000 0.960 42 Q CA -1.227 54.472 55.803 -0.174 0.000 0.809 42 Q CB 1.597 30.087 28.738 -0.413 0.000 1.462 42 Q HN 0.841 nan 8.270 nan 0.000 0.392 43 T N -1.851 112.692 114.554 -0.019 0.000 2.916 43 T HA 0.948 5.298 4.350 -0.001 0.000 0.292 43 T C -0.761 173.922 174.700 -0.029 0.000 1.055 43 T CA -0.360 61.767 62.100 0.045 0.000 1.009 43 T CB 1.924 70.855 68.868 0.104 0.000 1.118 43 T HN 1.005 nan 8.240 nan 0.000 0.497 44 A N 1.159 123.984 122.820 0.008 0.000 2.515 44 A HA 0.813 5.133 4.320 -0.001 0.000 0.298 44 A C -0.978 176.568 177.584 -0.063 0.000 1.059 44 A CA -1.022 50.983 52.037 -0.054 0.000 0.698 44 A CB 1.806 20.894 19.000 0.146 0.000 1.289 44 A HN 0.983 nan 8.150 nan 0.000 0.404 45 K N 2.063 122.403 120.400 -0.099 0.000 2.413 45 K HA 0.710 5.030 4.320 -0.001 0.000 0.257 45 K C -1.727 174.822 176.600 -0.086 0.000 0.946 45 K CA -0.384 55.848 56.287 -0.091 0.000 0.823 45 K CB 0.866 33.320 32.500 -0.076 0.000 1.109 45 K HN 0.668 nan 8.250 nan 0.000 0.427 46 L N 3.811 124.967 121.223 -0.112 0.000 2.346 46 L HA 0.558 4.897 4.340 -0.001 0.000 0.274 46 L C -0.499 176.383 176.870 0.020 0.000 1.007 46 L CA -1.003 53.798 54.840 -0.066 0.000 0.818 46 L CB 1.964 43.930 42.059 -0.155 0.000 1.284 46 L HN 0.486 nan 8.230 nan 0.000 0.424 47 K N 2.075 122.538 120.400 0.105 0.000 2.376 47 K HA 0.473 4.793 4.320 -0.001 0.000 0.257 47 K C -1.071 175.668 176.600 0.231 0.000 0.939 47 K CA -0.847 55.524 56.287 0.140 0.000 0.809 47 K CB 2.879 35.434 32.500 0.092 0.000 1.121 47 K HN 0.233 nan 8.250 nan 0.000 0.425 48 V N 2.991 123.071 119.914 0.276 0.000 2.485 48 V HA -0.037 4.082 4.120 -0.001 0.000 0.287 48 V C 1.411 177.624 176.094 0.198 0.000 1.022 48 V CA 0.541 63.006 62.300 0.276 0.000 1.067 48 V CB 0.616 32.599 31.823 0.267 0.000 0.967 48 V HN 1.016 nan 8.190 nan 0.000 0.479 49 T N 1.248 115.917 114.554 0.192 0.000 3.001 49 T HA 0.304 4.653 4.350 -0.001 0.000 0.251 49 T C 0.387 175.164 174.700 0.130 0.000 1.040 49 T CA -0.076 62.108 62.100 0.141 0.000 0.985 49 T CB 0.284 69.227 68.868 0.126 0.000 1.011 49 T HN 0.555 nan 8.240 nan 0.000 0.509 50 K N 0.098 120.593 120.400 0.159 0.000 2.523 50 K HA 0.533 4.852 4.320 -0.001 0.000 0.257 50 K C 0.163 176.879 176.600 0.193 0.000 0.932 50 K CA -0.573 55.795 56.287 0.135 0.000 0.812 50 K CB 2.013 34.569 32.500 0.094 0.000 1.326 50 K HN 0.115 nan 8.250 nan 0.000 0.433 51 G N 0.949 109.847 108.800 0.163 0.000 2.143 51 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.249 51 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.249 51 G C 0.308 175.403 174.900 0.326 0.000 0.981 51 G CA -0.055 45.184 45.100 0.231 0.000 0.665 51 G HN 0.842 nan 8.290 nan 0.000 0.528 52 G N 0.148 109.067 108.800 0.199 0.000 2.451 52 G HA2 0.720 4.680 3.960 -0.001 0.000 0.303 52 G HA3 0.720 4.680 3.960 -0.001 0.000 0.303 52 G C -1.167 173.794 174.900 0.101 0.000 1.166 52 G CA -0.467 44.714 45.100 0.136 0.000 0.884 52 G HN 0.322 nan 8.290 nan 0.000 0.514 53 P HA 0.224 nan 4.420 nan 0.000 0.275 53 P C -0.163 177.060 177.300 -0.128 0.000 1.228 53 P CA -0.372 62.727 63.100 -0.002 0.000 0.786 53 P CB 1.121 32.819 31.700 -0.004 0.000 0.927 54 L N 4.107 125.167 121.223 -0.272 0.000 2.410 54 L HA 0.141 4.480 4.340 -0.001 0.000 0.273 54 L C -1.264 175.195 176.870 -0.686 0.000 1.152 54 L CA -1.379 53.055 54.840 -0.676 0.000 0.855 54 L CB 0.209 41.552 42.059 -1.195 0.000 1.129 54 L HN 0.311 nan 8.230 nan 0.000 0.463 55 P HA 0.124 nan 4.420 nan 0.000 0.244 55 P C -0.908 176.231 177.300 -0.268 0.000 1.632 55 P CA 0.120 62.980 63.100 -0.399 0.000 0.944 55 P CB -0.313 31.184 31.700 -0.338 0.000 1.569 56 F N -3.100 116.641 119.950 -0.348 0.000 2.711 56 F HA 0.763 5.289 4.527 -0.002 0.000 0.313 56 F C -0.999 174.578 175.800 -0.370 0.000 1.141 56 F CA -2.260 55.521 58.000 -0.364 0.000 0.941 56 F CB 0.346 39.097 39.000 -0.415 0.000 1.349 56 F HN -0.183 nan 8.300 nan 0.000 0.464 57 A N 0.837 123.573 122.820 -0.140 0.000 2.492 57 A HA 0.147 4.466 4.320 -0.001 0.000 0.254 57 A C 0.160 177.704 177.584 -0.068 0.000 1.091 57 A CA -0.204 51.716 52.037 -0.194 0.000 0.768 57 A CB -0.333 18.558 19.000 -0.181 0.000 1.028 57 A HN 0.964 nan 8.150 nan 0.000 0.498 58 W N 1.291 122.402 121.300 -0.315 0.000 2.392 58 W HA -0.134 4.525 4.660 -0.002 0.000 0.279 58 W C 1.128 177.702 176.519 0.092 0.000 1.225 58 W CA 1.590 58.869 57.345 -0.110 0.000 1.233 58 W CB 0.241 29.622 29.460 -0.132 0.000 1.122 58 W HN 0.811 nan 8.180 nan 0.000 0.561 59 D N 0.235 120.794 120.400 0.264 0.000 2.221 59 D HA -0.206 4.433 4.640 -0.001 0.000 0.204 59 D C 1.994 178.608 176.300 0.524 0.000 0.982 59 D CA 1.880 56.062 54.000 0.304 0.000 0.857 59 D CB -0.674 40.061 40.800 -0.108 0.000 0.934 59 D HN 0.395 nan 8.370 nan 0.000 0.475 60 I N -2.262 118.530 120.570 0.369 0.000 2.830 60 I HA -0.100 4.070 4.170 -0.001 0.000 0.263 60 I C 1.876 178.261 176.117 0.446 0.000 1.230 60 I CA 0.758 62.350 61.300 0.487 0.000 1.480 60 I CB -0.255 37.845 38.000 0.167 0.000 1.095 60 I HN -0.102 nan 8.210 nan 0.000 0.455 61 L N 1.274 122.727 121.223 0.384 0.000 2.307 61 L HA -0.013 4.326 4.340 -0.001 0.000 0.211 61 L C 2.859 180.035 176.870 0.511 0.000 1.099 61 L CA 1.259 56.303 54.840 0.341 0.000 0.816 61 L CB -0.838 41.341 42.059 0.199 0.000 0.952 61 L HN 0.400 nan 8.230 nan 0.000 0.455 62 T N -2.249 112.713 114.554 0.680 0.000 2.833 62 T HA -0.050 4.299 4.350 -0.001 0.000 0.269 62 T C -0.672 174.304 174.700 0.459 0.000 1.054 62 T CA 0.581 63.113 62.100 0.719 0.000 1.135 62 T CB -1.544 67.722 68.868 0.664 0.000 0.869 62 T HN 0.150 nan 8.240 nan 0.000 0.466 63 P HA 0.119 nan 4.420 nan 0.000 0.239 63 P C 0.799 178.128 177.300 0.049 0.000 1.184 63 P CA 0.532 63.635 63.100 0.006 0.000 0.760 63 P CB -0.123 31.431 31.700 -0.244 0.000 0.884 64 N N -1.580 117.206 118.700 0.143 0.000 2.236 64 N HA 0.128 4.867 4.740 -0.001 0.000 0.196 64 N C 0.258 175.762 175.510 -0.010 0.000 1.114 64 N CA 0.185 53.317 53.050 0.136 0.000 0.859 64 N CB 0.207 38.735 38.487 0.068 0.000 0.982 64 N HN 0.203 nan 8.380 nan 0.000 0.493 70 K N 0.908 121.311 120.400 0.004 0.000 2.486 70 K HA 0.213 4.532 4.320 -0.001 0.000 0.194 70 K C 1.803 178.366 176.600 -0.062 0.000 1.033 70 K CA 0.794 57.030 56.287 -0.084 0.000 1.004 70 K CB -0.023 32.310 32.500 -0.278 0.000 0.798 70 K HN 0.592 nan 8.250 nan 0.000 0.495 71 A N 0.153 122.978 122.820 0.008 0.000 2.168 71 A HA -0.094 4.225 4.320 -0.001 0.000 0.215 71 A C 0.631 178.061 177.584 -0.257 0.000 1.152 71 A CA 0.713 52.644 52.037 -0.176 0.000 0.716 71 A CB -0.323 18.325 19.000 -0.588 0.000 0.794 71 A HN 0.216 nan 8.150 nan 0.000 0.465 72 Y N -0.426 119.795 120.300 -0.130 0.000 2.811 72 Y HA 0.373 4.922 4.550 -0.001 0.000 0.330 72 Y C 0.008 175.865 175.900 -0.071 0.000 1.081 72 Y CA -0.538 57.511 58.100 -0.086 0.000 1.408 72 Y CB 0.103 38.542 38.460 -0.035 0.000 1.235 72 Y HN -0.030 nan 8.280 nan 0.000 0.529 73 V N 1.314 121.261 119.914 0.054 0.000 2.394 73 V HA 0.172 4.292 4.120 -0.001 0.000 0.282 73 V C 0.177 176.314 176.094 0.073 0.000 1.031 73 V CA -1.486 60.832 62.300 0.031 0.000 0.881 73 V CB 1.578 33.415 31.823 0.022 0.000 0.982 73 V HN 0.199 nan 8.190 nan 0.000 0.451 74 K N 3.836 124.245 120.400 0.015 0.000 2.379 74 K HA 0.218 4.537 4.320 -0.001 0.000 0.284 74 K C -0.792 175.785 176.600 -0.038 0.000 1.044 74 K CA -0.070 56.246 56.287 0.049 0.000 0.974 74 K CB 0.164 32.691 32.500 0.045 0.000 0.962 74 K HN 0.767 nan 8.250 nan 0.000 0.474 75 H N 3.627 122.697 119.070 0.001 0.000 2.524 75 H HA 0.351 4.906 4.556 -0.001 0.000 0.353 75 H C -2.025 173.287 175.328 -0.027 0.000 1.136 75 H CA -1.573 54.450 56.048 -0.042 0.000 1.193 75 H CB 1.332 31.043 29.762 -0.085 0.000 1.558 75 H HN 0.608 nan 8.280 nan 0.000 0.515 76 P HA 0.099 nan 4.420 nan 0.000 0.274 76 P C 0.190 177.509 177.300 0.032 0.000 1.246 76 P CA -0.372 62.741 63.100 0.021 0.000 0.795 76 P CB 1.030 32.717 31.700 -0.022 0.000 1.006 77 A N 1.528 124.370 122.820 0.037 0.000 2.070 77 A HA -0.157 4.162 4.320 -0.001 0.000 0.220 77 A C 1.418 179.012 177.584 0.017 0.000 1.159 77 A CA 1.714 53.769 52.037 0.031 0.000 0.656 77 A CB -1.001 18.018 19.000 0.031 0.000 0.800 77 A HN 0.689 nan 8.150 nan 0.000 0.453 78 D N -0.758 119.658 120.400 0.026 0.000 2.328 78 D HA 0.128 4.767 4.640 -0.001 0.000 0.221 78 D C 0.133 176.432 176.300 -0.000 0.000 1.072 78 D CA -0.041 53.982 54.000 0.039 0.000 0.850 78 D CB -0.256 40.605 40.800 0.101 0.000 0.922 78 D HN 0.429 nan 8.370 nan 0.000 0.516 79 I N 1.251 121.772 120.570 -0.081 0.000 2.382 79 I HA 0.263 4.432 4.170 -0.001 0.000 0.286 79 I C -2.464 173.545 176.117 -0.181 0.000 1.002 79 I CA -2.416 58.764 61.300 -0.199 0.000 1.135 79 I CB 2.001 39.745 38.000 -0.426 0.000 1.288 79 I HN -0.382 nan 8.210 nan 0.000 0.448 80 P HA -0.031 nan 4.420 nan 0.000 0.264 80 P C -0.567 176.570 177.300 -0.271 0.000 1.193 80 P CA -0.005 63.007 63.100 -0.147 0.000 0.763 80 P CB 0.514 32.167 31.700 -0.079 0.000 0.810 81 D N 2.480 122.697 120.400 -0.305 0.000 2.639 81 D HA 0.010 4.649 4.640 -0.001 0.000 0.233 81 D C 0.842 176.982 176.300 -0.267 0.000 1.161 81 D CA -0.502 53.167 54.000 -0.552 0.000 1.003 81 D CB -0.430 40.072 40.800 -0.498 0.000 1.034 81 D HN 0.300 nan 8.370 nan 0.000 0.514 82 Y N 2.566 122.672 120.300 -0.324 0.000 2.151 82 Y HA -0.227 4.322 4.550 -0.001 0.000 0.284 82 Y C 1.538 177.284 175.900 -0.258 0.000 1.166 82 Y CA 1.775 59.739 58.100 -0.226 0.000 1.163 82 Y CB -0.012 38.334 38.460 -0.190 0.000 0.974 82 Y HN 0.341 nan 8.280 nan 0.000 0.511 83 L N -0.324 120.662 121.223 -0.395 0.000 2.179 83 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 83 L C 2.380 179.106 176.870 -0.240 0.000 1.096 83 L CA 1.127 55.582 54.840 -0.641 0.000 0.779 83 L CB -0.468 41.043 42.059 -0.912 0.000 0.922 83 L HN 0.108 nan 8.230 nan 0.000 0.443 84 K N 0.463 120.794 120.400 -0.115 0.000 2.097 84 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 84 K C 2.028 178.715 176.600 0.144 0.000 1.050 84 K CA 1.110 57.459 56.287 0.104 0.000 0.938 84 K CB -0.151 32.331 32.500 -0.030 0.000 0.718 84 K HN 0.253 nan 8.250 nan 0.000 0.442 85 L N 1.259 122.463 121.223 -0.032 0.000 2.362 85 L HA -0.128 4.212 4.340 -0.001 0.000 0.219 85 L C 2.398 179.218 176.870 -0.083 0.000 1.134 85 L CA 0.886 55.707 54.840 -0.031 0.000 0.807 85 L CB -0.467 41.557 42.059 -0.059 0.000 0.927 85 L HN 0.233 nan 8.230 nan 0.000 0.447 86 S N -0.655 114.909 115.700 -0.226 0.000 2.481 86 S HA -0.037 4.433 4.470 -0.001 0.000 0.231 86 S C 0.648 175.063 174.600 -0.307 0.000 0.996 86 S CA 0.000 57.996 58.200 -0.341 0.000 0.942 86 S CB -0.480 62.409 63.200 -0.520 0.000 0.768 86 S HN 0.142 nan 8.310 nan 0.000 0.520 87 F N 2.624 122.608 119.950 0.057 0.000 2.382 87 F HA 0.394 4.920 4.527 -0.001 0.000 0.331 87 F C -0.837 174.993 175.800 0.051 0.000 1.121 87 F CA -2.167 55.890 58.000 0.096 0.000 1.183 87 F CB 0.603 39.699 39.000 0.162 0.000 1.207 87 F HN -0.059 nan 8.300 nan 0.000 0.555 88 P HA -0.049 nan 4.420 nan 0.000 0.231 88 P C 0.518 177.948 177.300 0.217 0.000 1.168 88 P CA 1.021 64.290 63.100 0.282 0.000 0.779 88 P CB 0.268 32.058 31.700 0.150 0.000 0.844 89 E N 0.333 120.566 120.200 0.055 0.000 2.106 89 E HA 0.177 4.527 4.350 -0.001 0.000 0.192 89 E C 1.454 177.998 176.600 -0.094 0.000 0.984 89 E CA 1.222 57.620 56.400 -0.003 0.000 0.806 89 E CB -0.744 28.936 29.700 -0.034 0.000 0.750 89 E HN 0.345 nan 8.360 nan 0.000 0.458 90 G N -0.387 108.181 108.800 -0.386 0.000 2.548 90 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.208 90 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.208 90 G C -0.620 174.093 174.900 -0.312 0.000 1.308 90 G CA -0.500 44.159 45.100 -0.736 0.000 0.924 90 G HN 0.394 nan 8.290 nan 0.000 0.540 91 F N -1.855 117.888 119.950 -0.345 0.000 2.711 91 F HA 0.913 5.439 4.527 -0.001 0.000 0.313 91 F C -0.614 175.161 175.800 -0.042 0.000 1.141 91 F CA -1.373 56.519 58.000 -0.180 0.000 0.941 91 F CB 1.391 40.282 39.000 -0.181 0.000 1.349 91 F HN 0.632 nan 8.300 nan 0.000 0.464 92 K N 1.400 121.892 120.400 0.153 0.000 2.340 92 K HA 0.539 4.859 4.320 -0.001 0.000 0.244 92 K C -1.733 175.033 176.600 0.277 0.000 0.973 92 K CA -0.785 55.515 56.287 0.021 0.000 0.828 92 K CB 2.620 35.104 32.500 -0.028 0.000 1.226 92 K HN 0.821 nan 8.250 nan 0.000 0.437 93 W N 0.659 121.958 121.300 -0.002 0.000 3.167 93 W HA 0.547 5.206 4.660 -0.002 0.000 0.324 93 W C -1.351 175.076 176.519 -0.155 0.000 1.230 93 W CA -0.622 56.674 57.345 -0.083 0.000 1.184 93 W CB 0.998 30.411 29.460 -0.079 0.000 1.414 93 W HN 0.504 nan 8.180 nan 0.000 0.551 94 E N 2.033 122.305 120.200 0.121 0.000 2.272 94 E HA 0.491 4.840 4.350 -0.001 0.000 0.269 94 E C -1.226 175.415 176.600 0.068 0.000 0.877 94 E CA -0.976 55.444 56.400 0.032 0.000 0.755 94 E CB 3.664 33.338 29.700 -0.042 0.000 1.192 94 E HN 0.410 nan 8.360 nan 0.000 0.422 95 R N 2.044 122.608 120.500 0.107 0.000 2.686 95 R HA 0.579 4.918 4.340 -0.001 0.000 0.283 95 R C -1.724 174.589 176.300 0.021 0.000 0.978 95 R CA -0.598 55.540 56.100 0.063 0.000 0.897 95 R CB 1.702 32.120 30.300 0.196 0.000 1.192 95 R HN 0.309 nan 8.270 nan 0.000 0.457 96 V N 5.311 125.210 119.914 -0.025 0.000 2.495 96 V HA 0.449 4.568 4.120 -0.001 0.000 0.298 96 V C -0.244 175.814 176.094 -0.058 0.000 1.031 96 V CA -0.639 61.646 62.300 -0.026 0.000 0.871 96 V CB 1.762 33.561 31.823 -0.039 0.000 0.988 96 V HN 0.766 nan 8.190 nan 0.000 0.432 97 M N 4.862 124.438 119.600 -0.039 0.000 2.043 97 M HA 0.488 4.967 4.480 -0.001 0.000 0.322 97 M C -0.664 175.542 176.300 -0.157 0.000 0.962 97 M CA -0.370 54.832 55.300 -0.164 0.000 0.927 97 M CB 1.100 33.620 32.600 -0.134 0.000 1.466 97 M HN 0.440 nan 8.290 nan 0.000 0.412 98 N N 3.363 121.927 118.700 -0.226 0.000 2.485 98 N HA 0.407 5.146 4.740 -0.001 0.000 0.243 98 N C -1.155 174.231 175.510 -0.207 0.000 0.987 98 N CA -0.011 52.962 53.050 -0.129 0.000 0.940 98 N CB 0.636 39.072 38.487 -0.085 0.000 1.122 98 N HN 0.398 nan 8.380 nan 0.000 0.509 99 F N 0.694 120.598 119.950 -0.077 0.000 2.380 99 F HA 0.114 4.641 4.527 -0.000 0.000 0.325 99 F C 2.130 177.858 175.800 -0.119 0.000 1.136 99 F CA -0.550 57.365 58.000 -0.142 0.000 1.171 99 F CB 0.984 39.942 39.000 -0.071 0.000 1.230 99 F HN 0.469 nan 8.300 nan 0.000 0.554 100 E N -0.336 119.875 120.200 0.018 0.000 2.347 100 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 100 E C 0.406 177.089 176.600 0.139 0.000 1.008 100 E CA 1.246 57.681 56.400 0.059 0.000 0.852 100 E CB -0.389 29.344 29.700 0.054 0.000 0.783 100 E HN 0.665 nan 8.360 nan 0.000 0.505 101 D N -0.351 120.196 120.400 0.245 0.000 2.388 101 D HA 0.138 4.777 4.640 -0.001 0.000 0.221 101 D C 1.246 177.610 176.300 0.108 0.000 1.133 101 D CA 0.270 54.393 54.000 0.205 0.000 0.831 101 D CB 0.533 41.506 40.800 0.289 0.000 0.962 101 D HN 0.305 nan 8.370 nan 0.000 0.502 102 G N -0.637 108.202 108.800 0.065 0.000 2.213 102 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.236 102 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.236 102 G C 0.727 175.539 174.900 -0.146 0.000 0.991 102 G CA -0.109 44.979 45.100 -0.020 0.000 0.629 102 G HN 0.776 nan 8.290 nan 0.000 0.517 103 G N -0.570 108.072 108.800 -0.263 0.000 2.491 103 G HA2 0.544 4.504 3.960 -0.001 0.000 0.238 103 G HA3 0.544 4.504 3.960 -0.001 0.000 0.238 103 G C -0.239 174.372 174.900 -0.482 0.000 1.277 103 G CA 0.651 45.141 45.100 -1.017 0.000 0.851 103 G HN 1.121 nan 8.290 nan 0.000 0.573 104 V N 1.780 121.376 119.914 -0.530 0.000 2.638 104 V HA 0.442 4.562 4.120 -0.001 0.000 0.306 104 V C -0.353 175.808 176.094 0.111 0.000 1.052 104 V CA -0.664 61.602 62.300 -0.057 0.000 0.885 104 V CB 2.070 33.848 31.823 -0.074 0.000 0.999 104 V HN 0.578 nan 8.190 nan 0.000 0.424 105 V N 3.649 123.735 119.914 0.286 0.000 2.487 105 V HA 0.660 4.779 4.120 -0.001 0.000 0.298 105 V C 0.148 176.325 176.094 0.139 0.000 1.028 105 V CA -0.399 62.062 62.300 0.269 0.000 0.860 105 V CB 2.269 34.347 31.823 0.425 0.000 0.991 105 V HN 1.036 nan 8.190 nan 0.000 0.427 106 T N 2.036 116.639 114.554 0.081 0.000 2.855 106 T HA 0.871 5.220 4.350 -0.001 0.000 0.281 106 T C -0.806 173.903 174.700 0.015 0.000 1.007 106 T CA -0.733 61.389 62.100 0.035 0.000 1.009 106 T CB 1.858 70.727 68.868 0.001 0.000 0.983 106 T HN 0.368 nan 8.240 nan 0.000 0.455 107 V N 1.853 121.766 119.914 -0.002 0.000 2.760 107 V HA 0.673 4.792 4.120 -0.001 0.000 0.309 107 V C -0.288 175.694 176.094 -0.186 0.000 1.077 107 V CA -0.837 61.420 62.300 -0.072 0.000 0.910 107 V CB 2.310 34.148 31.823 0.025 0.000 1.008 107 V HN 1.156 nan 8.190 nan 0.000 0.424 108 T N 4.243 118.614 114.554 -0.305 0.000 2.848 108 T HA 0.600 4.949 4.350 -0.001 0.000 0.285 108 T C -0.976 173.370 174.700 -0.591 0.000 0.995 108 T CA -0.495 61.379 62.100 -0.377 0.000 0.970 108 T CB 1.738 70.465 68.868 -0.234 0.000 0.976 108 T HN 0.644 nan 8.240 nan 0.000 0.441 109 Q N 2.013 121.319 119.800 -0.822 0.000 2.359 109 Q HA 0.316 4.655 4.340 -0.001 0.000 0.274 109 Q C -1.993 173.610 176.000 -0.661 0.000 1.074 109 Q CA -0.549 54.667 55.803 -0.978 0.000 0.810 109 Q CB 2.770 30.278 28.738 -2.050 0.000 1.342 109 Q HN 0.744 nan 8.270 nan 0.000 0.427 110 D N 1.310 121.449 120.400 -0.436 0.000 2.375 110 D HA 0.430 5.069 4.640 -0.001 0.000 0.247 110 D C -1.296 174.857 176.300 -0.244 0.000 1.061 110 D CA -0.171 53.649 54.000 -0.300 0.000 0.834 110 D CB 1.601 42.300 40.800 -0.169 0.000 1.247 110 D HN 0.356 nan 8.370 nan 0.000 0.489 111 S N 1.541 117.035 115.700 -0.344 0.000 2.552 111 S HA 0.506 4.975 4.470 -0.001 0.000 0.314 111 S C -0.338 174.277 174.600 0.025 0.000 1.099 111 S CA -0.684 57.408 58.200 -0.180 0.000 1.070 111 S CB 1.435 64.146 63.200 -0.816 0.000 0.998 111 S HN 0.561 nan 8.310 nan 0.000 0.474 112 S N 2.517 118.388 115.700 0.285 0.000 2.740 112 S HA 0.868 5.338 4.470 -0.001 0.000 0.300 112 S C -1.348 173.550 174.600 0.497 0.000 1.147 112 S CA -0.908 57.504 58.200 0.352 0.000 0.871 112 S CB 1.271 64.568 63.200 0.162 0.000 1.173 112 S HN 0.481 nan 8.310 nan 0.000 0.510 113 L N 0.640 122.086 121.223 0.373 0.000 2.409 113 L HA 0.616 4.956 4.340 -0.001 0.000 0.272 113 L C -1.497 175.422 176.870 0.081 0.000 0.980 113 L CA -0.090 54.856 54.840 0.177 0.000 0.826 113 L CB 1.614 43.762 42.059 0.148 0.000 1.268 113 L HN 0.896 nan 8.230 nan 0.000 0.407 114 Q N 4.104 123.913 119.800 0.015 0.000 2.263 114 Q HA 0.393 4.732 4.340 -0.001 0.000 0.266 114 Q C -1.114 174.873 176.000 -0.021 0.000 1.002 114 Q CA -0.735 55.076 55.803 0.012 0.000 0.790 114 Q CB 1.951 30.708 28.738 0.032 0.000 1.272 114 Q HN 0.680 nan 8.270 nan 0.000 0.435 115 D N 1.743 122.131 120.400 -0.019 0.000 2.708 115 D HA -0.217 4.423 4.640 -0.001 0.000 0.236 115 D C 0.810 177.078 176.300 -0.054 0.000 1.146 115 D CA 1.915 55.899 54.000 -0.026 0.000 0.662 115 D CB -1.004 39.788 40.800 -0.013 0.000 1.059 115 D HN 1.136 nan 8.370 nan 0.000 0.428 116 G N -0.605 108.140 108.800 -0.092 0.000 2.176 116 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.253 116 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.253 116 G C 0.057 174.823 174.900 -0.223 0.000 0.979 116 G CA 0.571 45.585 45.100 -0.143 0.000 0.641 116 G HN 0.504 nan 8.290 nan 0.000 0.530 117 E N -0.842 119.235 120.200 -0.205 0.000 2.288 117 E HA 0.604 4.953 4.350 -0.001 0.000 0.268 117 E C -0.546 175.919 176.600 -0.225 0.000 0.885 117 E CA -1.050 55.216 56.400 -0.224 0.000 0.767 117 E CB 1.368 31.020 29.700 -0.081 0.000 1.220 117 E HN 0.129 nan 8.360 nan 0.000 0.427 118 F N 1.561 121.458 119.950 -0.088 0.000 2.459 118 F HA 0.190 4.716 4.527 -0.001 0.000 0.346 118 F C 0.516 176.201 175.800 -0.191 0.000 1.128 118 F CA -0.368 57.545 58.000 -0.144 0.000 1.268 118 F CB 0.576 39.444 39.000 -0.219 0.000 1.161 118 F HN 0.130 nan 8.300 nan 0.000 0.583 119 I N 3.604 124.233 120.570 0.099 0.000 2.418 119 I HA 0.235 4.404 4.170 -0.001 0.000 0.287 119 I C -0.986 175.232 176.117 0.168 0.000 1.008 119 I CA -1.058 60.278 61.300 0.060 0.000 1.104 119 I CB 1.069 39.125 38.000 0.094 0.000 1.264 119 I HN 0.373 nan 8.210 nan 0.000 0.438 120 Y N 4.855 125.231 120.300 0.126 0.000 2.352 120 Y HA 0.485 5.034 4.550 -0.001 0.000 0.339 120 Y C 0.320 176.230 175.900 0.018 0.000 0.992 120 Y CA -1.418 56.700 58.100 0.029 0.000 1.100 120 Y CB 1.675 40.157 38.460 0.036 0.000 1.192 120 Y HN 0.298 nan 8.280 nan 0.000 0.458 121 K N 3.437 123.889 120.400 0.087 0.000 2.450 121 K HA 0.664 4.984 4.320 -0.001 0.000 0.257 121 K C -1.395 175.128 176.600 -0.129 0.000 0.953 121 K CA -0.732 55.553 56.287 -0.003 0.000 0.844 121 K CB 2.409 34.891 32.500 -0.029 0.000 1.103 121 K HN 0.359 nan 8.250 nan 0.000 0.429 122 V N 3.259 123.099 119.914 -0.123 0.000 2.540 122 V HA 0.411 4.530 4.120 -0.001 0.000 0.302 122 V C -0.570 175.403 176.094 -0.202 0.000 1.035 122 V CA -1.087 61.067 62.300 -0.243 0.000 0.873 122 V CB 1.775 33.444 31.823 -0.258 0.000 0.992 122 V HN 0.542 nan 8.190 nan 0.000 0.428 123 K N 4.670 124.928 120.400 -0.237 0.000 2.413 123 K HA 0.693 5.013 4.320 -0.001 0.000 0.257 123 K C -1.173 175.321 176.600 -0.175 0.000 0.946 123 K CA -0.410 55.764 56.287 -0.190 0.000 0.823 123 K CB 2.590 34.989 32.500 -0.168 0.000 1.109 123 K HN 0.703 nan 8.250 nan 0.000 0.427 124 L N 1.799 122.932 121.223 -0.149 0.000 2.386 124 L HA 0.568 4.907 4.340 -0.001 0.000 0.271 124 L C -0.932 175.904 176.870 -0.056 0.000 0.993 124 L CA -0.638 54.156 54.840 -0.077 0.000 0.819 124 L CB 1.837 43.883 42.059 -0.022 0.000 1.294 124 L HN 0.581 nan 8.230 nan 0.000 0.414 125 R N 3.490 123.985 120.500 -0.009 0.000 2.483 125 R HA 0.619 4.959 4.340 -0.001 0.000 0.303 125 R C -0.947 175.392 176.300 0.066 0.000 0.987 125 R CA -0.518 55.586 56.100 0.007 0.000 0.881 125 R CB 1.764 32.056 30.300 -0.013 0.000 1.177 125 R HN 0.831 nan 8.270 nan 0.000 0.451 126 G N 2.059 110.915 108.800 0.094 0.000 2.372 126 G HA2 0.506 4.466 3.960 -0.001 0.000 0.323 126 G HA3 0.506 4.466 3.960 -0.001 0.000 0.323 126 G C -0.606 174.400 174.900 0.175 0.000 1.152 126 G CA -0.312 44.921 45.100 0.221 0.000 0.906 126 G HN 0.596 nan 8.290 nan 0.000 0.460 127 T N -0.510 114.099 114.554 0.092 0.000 2.864 127 T HA 0.493 4.843 4.350 -0.001 0.000 0.299 127 T C 0.394 174.996 174.700 -0.162 0.000 1.166 127 T CA -0.687 61.420 62.100 0.011 0.000 1.007 127 T CB 1.678 70.537 68.868 -0.015 0.000 1.219 127 T HN 1.194 nan 8.240 nan 0.000 0.506 128 M N -0.160 119.393 119.600 -0.079 0.000 2.751 128 M HA -0.119 4.360 4.480 -0.001 0.000 0.199 128 M C -1.099 175.086 176.300 -0.190 0.000 0.550 128 M CA -0.169 55.060 55.300 -0.118 0.000 0.640 128 M CB -2.374 30.143 32.600 -0.138 0.000 2.351 128 M HN 0.704 nan 8.290 nan 0.000 0.613 129 F N 1.518 121.456 119.950 -0.021 0.000 2.456 129 F HA 0.417 4.943 4.527 -0.002 0.000 0.358 129 F C -1.275 174.509 175.800 -0.027 0.000 1.095 129 F CA -1.556 56.423 58.000 -0.036 0.000 1.216 129 F CB 0.209 39.150 39.000 -0.097 0.000 1.125 129 F HN 0.072 nan 8.300 nan 0.000 0.549 130 P HA -0.009 nan 4.420 nan 0.000 0.265 130 P C 0.456 177.793 177.300 0.061 0.000 1.193 130 P CA 0.117 63.263 63.100 0.075 0.000 0.765 130 P CB 0.811 32.545 31.700 0.057 0.000 0.823 131 S N 1.336 117.059 115.700 0.038 0.000 2.419 131 S HA -0.173 4.296 4.470 -0.001 0.000 0.233 131 S C 1.054 175.650 174.600 -0.006 0.000 1.016 131 S CA 1.334 59.546 58.200 0.019 0.000 0.974 131 S CB -0.722 62.488 63.200 0.017 0.000 0.786 131 S HN 0.555 nan 8.310 nan 0.000 0.492 132 D N 1.152 121.547 120.400 -0.008 0.000 2.342 132 D HA 0.285 4.924 4.640 -0.001 0.000 0.221 132 D C 0.815 177.087 176.300 -0.046 0.000 1.101 132 D CA -0.000 53.984 54.000 -0.026 0.000 0.837 132 D CB -0.506 40.284 40.800 -0.017 0.000 0.938 132 D HN 0.432 nan 8.370 nan 0.000 0.508 133 G N 1.277 110.047 108.800 -0.050 0.000 2.557 133 G HA2 0.353 4.312 3.960 -0.001 0.000 0.292 133 G HA3 0.353 4.312 3.960 -0.001 0.000 0.292 133 G C -1.520 173.262 174.900 -0.196 0.000 1.237 133 G CA -1.230 43.809 45.100 -0.100 0.000 0.978 133 G HN -0.135 nan 8.290 nan 0.000 0.498 134 P HA -0.055 nan 4.420 nan 0.000 0.223 134 P C 1.797 178.876 177.300 -0.368 0.000 1.151 134 P CA 0.434 63.306 63.100 -0.379 0.000 0.787 134 P CB 0.216 31.585 31.700 -0.552 0.000 0.788 135 V N 0.009 119.679 119.914 -0.407 0.000 2.302 135 V HA -0.151 3.968 4.120 -0.001 0.000 0.243 135 V C 2.554 178.480 176.094 -0.280 0.000 1.036 135 V CA 1.624 63.684 62.300 -0.400 0.000 1.020 135 V CB -1.005 30.407 31.823 -0.684 0.000 0.657 135 V HN 0.018 nan 8.190 nan 0.000 0.453 136 M N -0.525 118.947 119.600 -0.213 0.000 2.492 136 M HA 0.009 4.488 4.480 -0.001 0.000 0.262 136 M C 1.716 177.944 176.300 -0.120 0.000 1.090 136 M CA 1.127 56.353 55.300 -0.124 0.000 1.110 136 M CB -0.792 31.771 32.600 -0.062 0.000 1.407 136 M HN 0.342 nan 8.290 nan 0.000 0.470 137 Q N 0.557 120.273 119.800 -0.139 0.000 2.280 137 Q HA 0.137 4.476 4.340 -0.001 0.000 0.201 137 Q C -0.143 175.767 176.000 -0.149 0.000 0.890 137 Q CA 0.001 55.729 55.803 -0.126 0.000 0.947 137 Q CB 0.339 29.012 28.738 -0.109 0.000 1.081 137 Q HN 0.447 nan 8.270 nan 0.000 0.502 138 K N 0.829 121.117 120.400 -0.186 0.000 3.244 138 K HA -0.182 4.137 4.320 -0.001 0.000 0.270 138 K C -0.060 176.430 176.600 -0.184 0.000 1.016 138 K CA 0.476 56.636 56.287 -0.212 0.000 0.754 138 K CB -1.000 31.366 32.500 -0.224 0.000 1.326 138 K HN 0.162 nan 8.250 nan 0.000 0.465 139 K N 0.438 120.725 120.400 -0.188 0.000 2.498 139 K HA 0.025 4.344 4.320 -0.001 0.000 0.207 139 K C 0.594 177.096 176.600 -0.163 0.000 1.033 139 K CA 0.313 56.505 56.287 -0.158 0.000 1.138 139 K CB 0.721 33.129 32.500 -0.153 0.000 0.860 139 K HN 0.451 nan 8.250 nan 0.000 0.490 140 T N -2.416 112.029 114.554 -0.183 0.000 2.952 140 T HA 0.502 4.852 4.350 -0.001 0.000 0.286 140 T C 0.470 175.083 174.700 -0.146 0.000 1.024 140 T CA -0.831 61.163 62.100 -0.177 0.000 1.029 140 T CB 1.443 70.181 68.868 -0.216 0.000 1.094 140 T HN -0.029 nan 8.240 nan 0.000 0.515 141 M N 1.214 120.734 119.600 -0.134 0.000 3.470 141 M HA 0.370 4.849 4.480 -0.001 0.000 0.454 141 M C 0.460 176.725 176.300 -0.059 0.000 1.631 141 M CA -0.224 55.032 55.300 -0.075 0.000 0.732 141 M CB 0.698 33.264 32.600 -0.056 0.000 1.454 141 M HN 1.308 nan 8.290 nan 0.000 0.521 142 G N 0.423 109.150 108.800 -0.122 0.000 2.690 142 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.686 142 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.686 142 G C -1.362 173.492 174.900 -0.078 0.000 1.277 142 G CA -1.106 43.953 45.100 -0.068 0.000 0.799 142 G HN 0.454 nan 8.290 nan 0.000 0.613 143 W N 1.166 122.559 121.300 0.154 0.000 2.261 143 W HA 0.544 5.204 4.660 0.001 0.000 0.323 143 W C 1.033 177.641 176.519 0.148 0.000 1.243 143 W CA -0.544 56.897 57.345 0.159 0.000 1.210 143 W CB 0.710 30.257 29.460 0.145 0.000 1.149 143 W HN 0.515 nan 8.180 nan 0.000 0.562 144 E N 1.424 121.876 120.200 0.420 0.000 2.408 144 E HA 0.248 4.597 4.350 -0.001 0.000 0.259 144 E C 0.237 176.987 176.600 0.250 0.000 1.110 144 E CA -0.155 56.421 56.400 0.294 0.000 0.929 144 E CB 0.488 30.333 29.700 0.243 0.000 0.971 144 E HN 0.507 nan 8.360 nan 0.000 0.438 145 A N 1.821 124.743 122.820 0.170 0.000 2.555 145 A HA 0.152 4.471 4.320 -0.001 0.000 0.233 145 A C 0.082 177.719 177.584 0.089 0.000 1.060 145 A CA 0.272 52.379 52.037 0.116 0.000 0.759 145 A CB 0.216 19.273 19.000 0.095 0.000 0.995 145 A HN 0.427 nan 8.150 nan 0.000 0.506 146 S N 0.044 115.764 115.700 0.032 0.000 2.600 146 S HA 0.663 5.133 4.470 -0.001 0.000 0.300 146 S C -0.352 174.216 174.600 -0.053 0.000 1.087 146 S CA -0.570 57.621 58.200 -0.015 0.000 0.965 146 S CB 1.857 64.999 63.200 -0.097 0.000 1.089 146 S HN 0.690 nan 8.310 nan 0.000 0.496 147 S N 1.660 117.299 115.700 -0.102 0.000 2.566 147 S HA 0.301 4.771 4.470 -0.001 0.000 0.324 147 S C -0.654 173.744 174.600 -0.337 0.000 1.081 147 S CA -0.657 57.422 58.200 -0.201 0.000 1.105 147 S CB 0.982 64.067 63.200 -0.191 0.000 0.981 147 S HN 0.700 nan 8.310 nan 0.000 0.464 148 E N 2.833 122.856 120.200 -0.296 0.000 2.167 148 E HA 0.267 4.616 4.350 -0.001 0.000 0.284 148 E C -0.718 175.673 176.600 -0.348 0.000 1.016 148 E CA -0.704 55.509 56.400 -0.311 0.000 0.817 148 E CB 0.519 30.053 29.700 -0.277 0.000 1.080 148 E HN 0.334 nan 8.360 nan 0.000 0.397 149 R N 4.131 124.438 120.500 -0.322 0.000 2.202 149 R HA 0.296 4.635 4.340 -0.001 0.000 0.334 149 R C -0.391 175.809 176.300 -0.168 0.000 1.036 149 R CA -0.171 55.776 56.100 -0.255 0.000 0.878 149 R CB 0.731 30.894 30.300 -0.228 0.000 1.067 149 R HN 0.416 nan 8.270 nan 0.000 0.457 150 M N 4.119 123.562 119.600 -0.261 0.000 2.404 150 M HA 0.410 4.889 4.480 -0.001 0.000 0.338 150 M C -0.759 175.545 176.300 0.006 0.000 1.150 150 M CA -1.169 53.981 55.300 -0.252 0.000 1.016 150 M CB 1.216 33.445 32.600 -0.618 0.000 1.672 150 M HN 0.597 nan 8.290 nan 0.000 0.448 151 Y N 0.155 120.405 120.300 -0.082 0.000 2.552 151 Y HA 0.829 5.378 4.550 -0.001 0.000 0.337 151 Y C -3.212 172.662 175.900 -0.043 0.000 1.094 151 Y CA -2.528 55.553 58.100 -0.032 0.000 1.028 151 Y CB 0.829 39.269 38.460 -0.033 0.000 1.321 151 Y HN 0.444 nan 8.280 nan 0.000 0.456 152 P HA 0.318 nan 4.420 nan 0.000 0.284 152 P C -1.217 176.089 177.300 0.010 0.000 1.253 152 P CA -0.008 63.040 63.100 -0.087 0.000 0.800 152 P CB 2.226 33.886 31.700 -0.066 0.000 0.961 153 E N 1.461 121.621 120.200 -0.067 0.000 2.381 153 E HA 0.137 4.486 4.350 -0.001 0.000 0.286 153 E C -1.010 175.577 176.600 -0.022 0.000 0.960 153 E CA -0.453 55.958 56.400 0.018 0.000 0.793 153 E CB 0.782 30.549 29.700 0.112 0.000 1.225 153 E HN 0.287 nan 8.360 nan 0.000 0.420 154 D N 3.088 123.489 120.400 0.002 0.000 2.701 154 D HA -0.210 4.429 4.640 -0.001 0.000 0.235 154 D C 0.647 176.942 176.300 -0.009 0.000 1.155 154 D CA 2.005 56.004 54.000 -0.001 0.000 0.649 154 D CB -1.284 39.518 40.800 0.003 0.000 1.050 154 D HN 1.018 nan 8.370 nan 0.000 0.425 155 G N -1.797 106.990 108.800 -0.022 0.000 2.143 155 G HA2 0.011 3.970 3.960 -0.001 0.000 0.248 155 G HA3 0.011 3.970 3.960 -0.001 0.000 0.248 155 G C 0.313 175.206 174.900 -0.011 0.000 0.991 155 G CA 0.681 45.775 45.100 -0.010 0.000 0.689 155 G HN 1.264 nan 8.290 nan 0.000 0.522 156 A N -1.352 121.426 122.820 -0.069 0.000 2.532 156 A HA 0.912 5.231 4.320 -0.001 0.000 0.290 156 A C -0.912 176.544 177.584 -0.214 0.000 1.143 156 A CA -0.530 51.467 52.037 -0.066 0.000 0.728 156 A CB 1.672 20.671 19.000 -0.002 0.000 1.317 156 A HN 1.445 nan 8.150 nan 0.000 0.414 157 L N 0.823 121.941 121.223 -0.176 0.000 2.282 157 L HA 0.582 4.922 4.340 -0.001 0.000 0.288 157 L C -0.649 176.156 176.870 -0.108 0.000 1.033 157 L CA -0.237 54.479 54.840 -0.206 0.000 0.807 157 L CB 1.013 42.973 42.059 -0.165 0.000 1.209 157 L HN 0.545 nan 8.230 nan 0.000 0.423 158 K N 3.974 124.155 120.400 -0.366 0.000 2.207 158 K HA 0.796 5.115 4.320 -0.001 0.000 0.255 158 K C -0.299 176.091 176.600 -0.349 0.000 0.941 158 K CA -0.586 55.431 56.287 -0.451 0.000 0.825 158 K CB 1.917 33.851 32.500 -0.942 0.000 1.119 158 K HN 0.797 nan 8.250 nan 0.000 0.430 159 G N 1.309 110.027 108.800 -0.136 0.000 2.524 159 G HA2 0.559 4.518 3.960 -0.001 0.000 0.310 159 G HA3 0.559 4.518 3.960 -0.001 0.000 0.310 159 G C -1.151 173.697 174.900 -0.088 0.000 1.279 159 G CA -0.490 44.559 45.100 -0.085 0.000 0.974 159 G HN 0.450 nan 8.290 nan 0.000 0.484 160 E N 0.382 120.529 120.200 -0.089 0.000 2.248 160 E HA 0.572 4.921 4.350 -0.001 0.000 0.267 160 E C -0.903 175.594 176.600 -0.172 0.000 0.877 160 E CA -0.578 55.764 56.400 -0.096 0.000 0.759 160 E CB 2.795 32.476 29.700 -0.032 0.000 1.182 160 E HN 0.414 nan 8.360 nan 0.000 0.418 161 I N 1.396 121.864 120.570 -0.170 0.000 2.619 161 I HA 0.325 4.494 4.170 -0.001 0.000 0.292 161 I C -0.558 175.476 176.117 -0.139 0.000 1.100 161 I CA -0.961 60.221 61.300 -0.196 0.000 1.043 161 I CB 2.214 40.084 38.000 -0.217 0.000 1.239 161 I HN 0.224 nan 8.210 nan 0.000 0.420 162 K N 7.163 127.512 120.400 -0.085 0.000 2.268 162 K HA 0.544 4.863 4.320 -0.001 0.000 0.276 162 K C -1.064 175.534 176.600 -0.002 0.000 1.080 162 K CA -0.390 55.886 56.287 -0.019 0.000 0.910 162 K CB 0.746 33.285 32.500 0.065 0.000 1.163 162 K HN 0.660 nan 8.250 nan 0.000 0.465 163 M N 3.940 123.529 119.600 -0.019 0.000 2.264 163 M HA 0.354 4.834 4.480 -0.001 0.000 0.352 163 M C -0.194 176.291 176.300 0.307 0.000 1.173 163 M CA -0.411 54.935 55.300 0.077 0.000 1.075 163 M CB 1.586 34.094 32.600 -0.153 0.000 1.621 163 M HN 0.301 nan 8.290 nan 0.000 0.457 164 R N 2.497 123.261 120.500 0.439 0.000 2.409 164 R HA 0.514 4.853 4.340 -0.001 0.000 0.313 164 R C -1.531 175.063 176.300 0.489 0.000 0.953 164 R CA -0.935 55.397 56.100 0.385 0.000 0.849 164 R CB 1.747 32.154 30.300 0.178 0.000 1.171 164 R HN 0.437 nan 8.270 nan 0.000 0.458 165 L N 3.401 124.785 121.223 0.269 0.000 2.275 165 L HA 0.304 4.643 4.340 -0.001 0.000 0.288 165 L C -0.236 176.656 176.870 0.036 0.000 1.046 165 L CA -0.300 54.473 54.840 -0.112 0.000 0.805 165 L CB 0.894 42.717 42.059 -0.393 0.000 1.193 165 L HN 0.400 nan 8.230 nan 0.000 0.426 166 K N 5.273 125.647 120.400 -0.044 0.000 2.382 166 K HA 0.334 4.653 4.320 -0.001 0.000 0.275 166 K C -0.840 175.663 176.600 -0.161 0.000 1.009 166 K CA -0.077 56.102 56.287 -0.180 0.000 0.970 166 K CB 0.551 32.981 32.500 -0.117 0.000 0.934 166 K HN 0.539 nan 8.250 nan 0.000 0.479 167 L N 3.044 124.155 121.223 -0.186 0.000 2.322 167 L HA 0.207 4.546 4.340 -0.001 0.000 0.279 167 L C 1.635 178.436 176.870 -0.116 0.000 1.036 167 L CA -0.423 54.339 54.840 -0.130 0.000 0.807 167 L CB 1.377 43.378 42.059 -0.097 0.000 1.226 167 L HN 0.702 nan 8.230 nan 0.000 0.433 168 K N 1.283 121.625 120.400 -0.097 0.000 2.113 168 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 168 K C 0.399 176.963 176.600 -0.060 0.000 1.047 168 K CA 1.729 57.973 56.287 -0.072 0.000 0.928 168 K CB 0.207 32.668 32.500 -0.066 0.000 0.716 168 K HN 0.658 nan 8.250 nan 0.000 0.446 169 D N 0.101 120.465 120.400 -0.060 0.000 2.342 169 D HA 0.160 4.799 4.640 -0.001 0.000 0.221 169 D C 0.376 176.651 176.300 -0.041 0.000 1.101 169 D CA 0.729 54.703 54.000 -0.043 0.000 0.837 169 D CB 0.726 41.504 40.800 -0.037 0.000 0.938 169 D HN 0.480 nan 8.370 nan 0.000 0.508 170 G N -0.403 108.360 108.800 -0.062 0.000 2.515 170 G HA2 0.365 4.324 3.960 -0.001 0.000 0.686 170 G HA3 0.365 4.324 3.960 -0.001 0.000 0.686 170 G C 0.280 175.132 174.900 -0.080 0.000 1.274 170 G CA -0.435 44.627 45.100 -0.064 0.000 0.874 170 G HN 0.570 nan 8.290 nan 0.000 0.631 171 G N -0.121 108.626 108.800 -0.088 0.000 2.645 171 G HA2 0.301 4.260 3.960 -0.001 0.000 0.246 171 G HA3 0.301 4.260 3.960 -0.001 0.000 0.246 171 G C -0.311 174.412 174.900 -0.294 0.000 1.322 171 G CA 1.026 46.107 45.100 -0.031 0.000 0.898 171 G HN 2.194 nan 8.290 nan 0.000 0.573 172 H N -2.209 116.913 119.070 0.088 0.000 2.961 172 H HA 0.596 5.152 4.556 -0.001 0.000 0.371 172 H C -1.199 174.247 175.328 0.197 0.000 1.190 172 H CA -0.383 55.738 56.048 0.121 0.000 1.138 172 H CB 1.847 31.677 29.762 0.112 0.000 1.816 172 H HN 0.757 nan 8.280 nan 0.000 0.551 173 Y N 1.823 122.229 120.300 0.177 0.000 2.328 173 Y HA 0.362 4.912 4.550 0.001 0.000 0.333 173 Y C -1.243 174.811 175.900 0.256 0.000 0.958 173 Y CA -0.931 57.277 58.100 0.179 0.000 1.167 173 Y CB 0.725 39.256 38.460 0.118 0.000 1.151 173 Y HN 0.605 nan 8.280 nan 0.000 0.470 174 D N 4.261 124.649 120.400 -0.019 0.000 2.217 174 D HA 0.701 5.341 4.640 -0.001 0.000 0.248 174 D C -1.029 175.168 176.300 -0.172 0.000 1.008 174 D CA -0.209 53.784 54.000 -0.012 0.000 0.914 174 D CB 1.925 42.736 40.800 0.019 0.000 1.182 174 D HN 0.665 nan 8.370 nan 0.000 0.451 175 A N 1.269 123.991 122.820 -0.164 0.000 2.414 175 A HA 0.465 4.785 4.320 -0.001 0.000 0.306 175 A C -0.656 176.776 177.584 -0.253 0.000 1.054 175 A CA -0.756 51.028 52.037 -0.421 0.000 0.724 175 A CB 1.410 19.851 19.000 -0.931 0.000 1.267 175 A HN 0.312 nan 8.150 nan 0.000 0.418 176 E N 1.473 121.531 120.200 -0.237 0.000 2.130 176 E HA 0.418 4.768 4.350 -0.001 0.000 0.284 176 E C -0.919 175.565 176.600 -0.193 0.000 1.018 176 E CA -0.148 56.156 56.400 -0.161 0.000 0.817 176 E CB 1.586 31.221 29.700 -0.108 0.000 1.078 176 E HN 0.337 nan 8.360 nan 0.000 0.396 177 V N 4.096 123.901 119.914 -0.181 0.000 2.495 177 V HA 0.387 4.506 4.120 -0.001 0.000 0.298 177 V C 0.043 176.050 176.094 -0.144 0.000 1.031 177 V CA -0.729 61.461 62.300 -0.184 0.000 0.871 177 V CB 1.721 33.406 31.823 -0.228 0.000 0.988 177 V HN 0.450 nan 8.190 nan 0.000 0.432 178 K N 2.617 122.940 120.400 -0.127 0.000 2.427 178 K HA 0.765 5.084 4.320 -0.001 0.000 0.252 178 K C -1.119 175.392 176.600 -0.149 0.000 0.931 178 K CA -0.651 55.568 56.287 -0.114 0.000 0.793 178 K CB 2.557 35.012 32.500 -0.075 0.000 1.211 178 K HN 0.702 nan 8.250 nan 0.000 0.426 179 T N 0.968 115.396 114.554 -0.209 0.000 2.912 179 T HA 0.352 4.701 4.350 -0.001 0.000 0.299 179 T C -0.727 173.715 174.700 -0.431 0.000 1.052 179 T CA -0.624 61.252 62.100 -0.372 0.000 0.996 179 T CB 1.896 70.379 68.868 -0.642 0.000 1.070 179 T HN 0.360 nan 8.240 nan 0.000 0.465 180 T N 2.874 117.191 114.554 -0.395 0.000 2.779 180 T HA 0.554 4.903 4.350 -0.001 0.000 0.280 180 T C -1.235 173.286 174.700 -0.299 0.000 0.987 180 T CA -0.493 61.439 62.100 -0.280 0.000 0.966 180 T CB 0.285 69.078 68.868 -0.125 0.000 0.933 180 T HN 0.430 nan 8.240 nan 0.000 0.442 181 Y N 1.931 122.271 120.300 0.067 0.000 2.328 181 Y HA 0.613 5.162 4.550 -0.001 0.000 0.337 181 Y C 0.323 176.356 175.900 0.220 0.000 0.966 181 Y CA -1.054 57.154 58.100 0.180 0.000 1.136 181 Y CB 1.433 39.931 38.460 0.062 0.000 1.170 181 Y HN 0.408 nan 8.280 nan 0.000 0.470 182 K N 2.229 122.856 120.400 0.380 0.000 2.545 182 K HA 0.799 5.118 4.320 -0.001 0.000 0.252 182 K C -0.819 175.909 176.600 0.215 0.000 0.948 182 K CA -0.594 55.871 56.287 0.296 0.000 0.827 182 K CB 1.152 33.752 32.500 0.167 0.000 1.128 182 K HN 0.822 nan 8.250 nan 0.000 0.429 183 A N 3.435 126.306 122.820 0.085 0.000 2.483 183 A HA 0.125 4.445 4.320 -0.001 0.000 0.238 183 A C 0.391 177.962 177.584 -0.022 0.000 1.070 183 A CA 0.093 52.056 52.037 -0.123 0.000 0.770 183 A CB 0.353 19.079 19.000 -0.455 0.000 1.008 183 A HN 0.962 nan 8.150 nan 0.000 0.497 184 K N 0.917 121.284 120.400 -0.055 0.000 2.296 184 K HA 0.061 4.380 4.320 -0.001 0.000 0.200 184 K C 0.839 177.423 176.600 -0.026 0.000 1.048 184 K CA 1.558 57.827 56.287 -0.031 0.000 0.966 184 K CB -0.127 32.345 32.500 -0.047 0.000 0.754 184 K HN 0.728 nan 8.250 nan 0.000 0.466 185 K N 1.830 122.204 120.400 -0.043 0.000 2.371 185 K HA 0.363 4.682 4.320 -0.001 0.000 0.251 185 K C -2.996 173.598 176.600 -0.010 0.000 0.934 185 K CA -2.277 53.997 56.287 -0.022 0.000 0.798 185 K CB 0.616 33.100 32.500 -0.025 0.000 1.204 185 K HN -0.236 nan 8.250 nan 0.000 0.427 186 P HA 0.244 nan 4.420 nan 0.000 0.270 186 P C -0.307 177.023 177.300 0.051 0.000 1.242 186 P CA -0.287 62.849 63.100 0.060 0.000 0.768 186 P CB 0.482 32.212 31.700 0.050 0.000 0.820 187 V N 0.729 120.696 119.914 0.089 0.000 3.155 187 V HA 0.475 4.595 4.120 -0.001 0.000 0.313 187 V C -0.170 176.041 176.094 0.194 0.000 1.162 187 V CA -1.373 60.974 62.300 0.079 0.000 1.048 187 V CB 1.616 33.422 31.823 -0.028 0.000 1.092 187 V HN 0.373 nan 8.190 nan 0.000 0.447 188 Q N 0.941 120.823 119.800 0.138 0.000 2.262 188 Q HA 0.353 4.692 4.340 -0.001 0.000 0.272 188 Q C -0.891 175.192 176.000 0.139 0.000 1.076 188 Q CA -0.081 55.786 55.803 0.106 0.000 0.905 188 Q CB 0.446 29.212 28.738 0.047 0.000 1.182 188 Q HN 0.697 nan 8.270 nan 0.000 0.390 189 L N 7.349 128.567 121.223 -0.009 0.000 2.395 189 L HA 0.414 4.754 4.340 -0.001 0.000 0.269 189 L C -1.730 175.073 176.870 -0.112 0.000 1.133 189 L CA -1.768 52.940 54.840 -0.221 0.000 0.812 189 L CB 0.625 42.495 42.059 -0.315 0.000 1.125 189 L HN 0.665 nan 8.230 nan 0.000 0.452 190 P HA 0.198 nan 4.420 nan 0.000 0.279 190 P C -0.238 177.059 177.300 -0.006 0.000 1.276 190 P CA -0.408 62.646 63.100 -0.076 0.000 0.801 190 P CB 0.851 32.473 31.700 -0.130 0.000 1.127 191 G N -0.532 108.287 108.800 0.032 0.000 2.516 191 G HA2 0.445 4.404 3.960 -0.001 0.000 0.276 191 G HA3 0.445 4.404 3.960 -0.001 0.000 0.276 191 G C -0.388 174.632 174.900 0.200 0.000 1.390 191 G CA -0.359 44.797 45.100 0.094 0.000 1.050 191 G HN 0.669 nan 8.290 nan 0.000 0.519 192 A N -0.866 122.074 122.820 0.199 0.000 2.440 192 A HA 0.640 4.959 4.320 -0.001 0.000 0.251 192 A C -0.433 177.347 177.584 0.326 0.000 1.089 192 A CA 0.158 52.336 52.037 0.235 0.000 0.779 192 A CB -0.330 18.759 19.000 0.148 0.000 1.022 192 A HN 1.442 nan 8.150 nan 0.000 0.492 193 Y N -0.757 119.560 120.300 0.029 0.000 2.871 193 Y HA 0.769 5.318 4.550 -0.001 0.000 0.331 193 Y C -1.252 174.621 175.900 -0.045 0.000 1.378 193 Y CA -1.575 56.520 58.100 -0.008 0.000 1.079 193 Y CB 1.028 39.448 38.460 -0.067 0.000 1.441 193 Y HN 0.469 nan 8.280 nan 0.000 0.446 194 I N 2.213 122.697 120.570 -0.143 0.000 2.608 194 I HA 0.528 4.698 4.170 -0.001 0.000 0.295 194 I C -1.253 174.703 176.117 -0.269 0.000 1.049 194 I CA -1.350 59.793 61.300 -0.262 0.000 1.063 194 I CB 2.241 40.175 38.000 -0.111 0.000 1.248 194 I HN 0.441 nan 8.210 nan 0.000 0.424 195 V N 3.999 123.711 119.914 -0.337 0.000 2.384 195 V HA 0.481 4.600 4.120 -0.001 0.000 0.287 195 V C 0.554 176.542 176.094 -0.178 0.000 1.020 195 V CA -0.532 61.619 62.300 -0.249 0.000 0.850 195 V CB 1.490 33.135 31.823 -0.297 0.000 0.987 195 V HN 0.914 nan 8.190 nan 0.000 0.436 196 G N 5.328 114.059 108.800 -0.114 0.000 2.325 196 G HA2 0.696 4.655 3.960 -0.001 0.000 0.298 196 G HA3 0.696 4.655 3.960 -0.001 0.000 0.298 196 G C -0.783 174.076 174.900 -0.070 0.000 1.134 196 G CA -0.266 44.791 45.100 -0.072 0.000 0.876 196 G HN 0.609 nan 8.290 nan 0.000 0.452 197 I N 1.189 121.721 120.570 -0.064 0.000 2.647 197 I HA 0.478 4.647 4.170 -0.001 0.000 0.295 197 I C -0.525 175.585 176.117 -0.013 0.000 1.078 197 I CA -1.070 60.192 61.300 -0.063 0.000 1.048 197 I CB 2.843 40.775 38.000 -0.113 0.000 1.239 197 I HN 0.327 nan 8.210 nan 0.000 0.421 198 K N 5.565 125.974 120.400 0.014 0.000 2.565 198 K HA 0.649 4.969 4.320 -0.001 0.000 0.249 198 K C -2.165 174.490 176.600 0.092 0.000 0.958 198 K CA -0.416 55.918 56.287 0.078 0.000 0.806 198 K CB 1.567 34.136 32.500 0.116 0.000 1.194 198 K HN 0.469 nan 8.250 nan 0.000 0.434 199 L N 3.192 124.493 121.223 0.131 0.000 2.365 199 L HA 0.657 4.996 4.340 -0.001 0.000 0.273 199 L C -1.441 175.579 176.870 0.251 0.000 1.000 199 L CA 0.029 54.962 54.840 0.156 0.000 0.819 199 L CB 1.818 43.955 42.059 0.131 0.000 1.284 199 L HN 0.725 nan 8.230 nan 0.000 0.418 200 D N 4.805 125.359 120.400 0.256 0.000 2.738 200 D HA 0.406 5.046 4.640 -0.001 0.000 0.237 200 D C -0.580 175.849 176.300 0.215 0.000 1.123 200 D CA -0.243 53.902 54.000 0.241 0.000 0.856 200 D CB 2.607 43.538 40.800 0.219 0.000 1.552 200 D HN 0.435 nan 8.370 nan 0.000 0.480 201 I N 1.710 122.392 120.570 0.188 0.000 2.379 201 I HA -0.009 4.160 4.170 -0.001 0.000 0.290 201 I C 1.843 178.025 176.117 0.108 0.000 1.063 201 I CA 0.168 61.547 61.300 0.132 0.000 1.351 201 I CB 0.917 38.991 38.000 0.124 0.000 1.410 201 I HN 0.429 nan 8.210 nan 0.000 0.505 202 T N 0.467 115.065 114.554 0.073 0.000 3.057 202 T HA 0.100 4.449 4.350 -0.001 0.000 0.254 202 T C 0.619 175.308 174.700 -0.018 0.000 1.094 202 T CA -0.157 61.964 62.100 0.034 0.000 1.088 202 T CB 0.330 69.217 68.868 0.031 0.000 0.934 202 T HN 0.471 nan 8.240 nan 0.000 0.497 203 S N 0.584 116.259 115.700 -0.042 0.000 2.537 203 S HA 0.583 5.052 4.470 -0.001 0.000 0.271 203 S C -1.860 172.647 174.600 -0.155 0.000 1.148 203 S CA -0.886 57.230 58.200 -0.141 0.000 0.868 203 S CB 1.288 64.404 63.200 -0.140 0.000 1.115 203 S HN 0.859 nan 8.310 nan 0.000 0.461 204 H N 0.485 119.373 119.070 -0.302 0.000 3.042 204 H HA 0.682 5.237 4.556 -0.001 0.000 0.346 204 H C -0.542 174.547 175.328 -0.398 0.000 1.294 204 H CA -1.069 54.706 56.048 -0.454 0.000 1.141 204 H CB 0.355 29.634 29.762 -0.806 0.000 1.872 204 H HN 0.554 nan 8.280 nan 0.000 0.541 205 N N -0.113 118.420 118.700 -0.278 0.000 2.418 205 N HA 0.227 4.966 4.740 -0.001 0.000 0.283 205 N C 1.098 176.516 175.510 -0.154 0.000 1.267 205 N CA 0.004 52.923 53.050 -0.218 0.000 0.975 205 N CB -0.252 38.159 38.487 -0.126 0.000 1.167 205 N HN 0.940 nan 8.380 nan 0.000 0.581 206 E N -0.717 119.429 120.200 -0.090 0.000 2.150 206 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 206 E C 0.719 177.354 176.600 0.058 0.000 0.985 206 E CA 1.688 58.075 56.400 -0.021 0.000 0.814 206 E CB -1.031 28.660 29.700 -0.015 0.000 0.752 206 E HN 0.854 nan 8.360 nan 0.000 0.466 207 D N -2.912 117.524 120.400 0.060 0.000 2.368 207 D HA 0.060 4.699 4.640 -0.001 0.000 0.218 207 D C -0.408 176.039 176.300 0.244 0.000 1.112 207 D CA -0.627 53.455 54.000 0.136 0.000 0.834 207 D CB -0.737 40.110 40.800 0.078 0.000 0.953 207 D HN 0.417 nan 8.370 nan 0.000 0.505 208 Y N 0.185 120.497 120.300 0.021 0.000 3.589 208 Y HA -0.296 4.253 4.550 -0.001 0.000 0.218 208 Y C 1.486 177.438 175.900 0.087 0.000 1.234 208 Y CA 0.986 59.063 58.100 -0.039 0.000 1.576 208 Y CB -2.544 35.896 38.460 -0.033 0.000 1.487 208 Y HN 0.311 nan 8.280 nan 0.000 0.616 209 T N -3.185 111.465 114.554 0.160 0.000 3.100 209 T HA 0.304 4.653 4.350 -0.001 0.000 0.253 209 T C 0.513 175.280 174.700 0.111 0.000 1.118 209 T CA 0.288 62.497 62.100 0.182 0.000 1.058 209 T CB 0.705 69.646 68.868 0.122 0.000 0.953 209 T HN 0.204 nan 8.240 nan 0.000 0.515 210 I N 1.757 122.317 120.570 -0.017 0.000 2.499 210 I HA 0.550 4.719 4.170 -0.001 0.000 0.288 210 I C -1.099 174.880 176.117 -0.230 0.000 1.048 210 I CA -1.087 60.161 61.300 -0.087 0.000 1.062 210 I CB 2.156 40.114 38.000 -0.070 0.000 1.238 210 I HN -0.063 nan 8.210 nan 0.000 0.426 211 V N 5.698 125.413 119.914 -0.332 0.000 2.841 211 V HA 0.442 4.561 4.120 -0.001 0.000 0.310 211 V C -0.358 175.565 176.094 -0.285 0.000 1.090 211 V CA -0.694 61.336 62.300 -0.450 0.000 0.930 211 V CB 2.964 34.160 31.823 -1.044 0.000 1.014 211 V HN 0.665 nan 8.190 nan 0.000 0.425 212 E N 3.877 123.967 120.200 -0.182 0.000 2.199 212 E HA 0.718 5.068 4.350 -0.001 0.000 0.269 212 E C -1.453 175.130 176.600 -0.028 0.000 0.899 212 E CA -0.662 55.682 56.400 -0.094 0.000 0.772 212 E CB 2.660 32.322 29.700 -0.063 0.000 1.155 212 E HN 0.454 nan 8.360 nan 0.000 0.408 213 L N 2.093 123.334 121.223 0.030 0.000 2.319 213 L HA 0.590 4.929 4.340 -0.001 0.000 0.267 213 L C -1.046 175.931 176.870 0.180 0.000 1.011 213 L CA -1.227 53.681 54.840 0.114 0.000 0.818 213 L CB 1.237 43.382 42.059 0.142 0.000 1.316 213 L HN 0.556 nan 8.230 nan 0.000 0.432 214 Y N 1.060 121.404 120.300 0.072 0.000 2.442 214 Y HA 0.494 5.043 4.550 -0.001 0.000 0.344 214 Y C -0.982 174.968 175.900 0.082 0.000 0.976 214 Y CA -0.489 57.652 58.100 0.067 0.000 1.040 214 Y CB 1.841 40.334 38.460 0.055 0.000 1.228 214 Y HN 0.543 nan 8.280 nan 0.000 0.451 215 E N 6.316 126.157 120.200 -0.597 0.000 2.292 215 E HA 0.359 4.709 4.350 -0.001 0.000 0.272 215 E C -1.777 174.455 176.600 -0.613 0.000 0.881 215 E CA -0.947 55.212 56.400 -0.402 0.000 0.754 215 E CB 2.125 31.728 29.700 -0.162 0.000 1.201 215 E HN 0.883 nan 8.360 nan 0.000 0.425 216 R N 2.351 122.664 120.500 -0.312 0.000 2.534 216 R HA 0.750 5.089 4.340 -0.001 0.000 0.301 216 R C -1.730 174.527 176.300 -0.072 0.000 0.961 216 R CA -0.390 55.618 56.100 -0.153 0.000 0.871 216 R CB 1.643 31.955 30.300 0.020 0.000 1.170 216 R HN 0.450 nan 8.270 nan 0.000 0.446 217 A N 3.600 126.385 122.820 -0.058 0.000 2.427 217 A HA 0.452 4.771 4.320 -0.001 0.000 0.298 217 A C -1.488 176.057 177.584 -0.065 0.000 1.036 217 A CA -0.639 51.357 52.037 -0.069 0.000 0.701 217 A CB 1.826 20.771 19.000 -0.092 0.000 1.250 217 A HN 0.812 nan 8.150 nan 0.000 0.412 218 E N 1.742 121.890 120.200 -0.087 0.000 2.291 218 E HA 0.532 4.881 4.350 -0.001 0.000 0.276 218 E C 0.005 176.516 176.600 -0.148 0.000 0.896 218 E CA -0.550 55.788 56.400 -0.104 0.000 0.774 218 E CB 1.745 31.419 29.700 -0.043 0.000 1.227 218 E HN 0.996 nan 8.360 nan 0.000 0.413 219 G N 3.135 111.781 108.800 -0.257 0.000 2.467 219 G HA2 0.519 4.478 3.960 -0.001 0.000 0.257 219 G HA3 0.519 4.478 3.960 -0.001 0.000 0.257 219 G C -0.536 174.307 174.900 -0.094 0.000 1.227 219 G CA -0.372 44.631 45.100 -0.163 0.000 0.835 219 G HN 0.619 nan 8.290 nan 0.000 0.556 220 R N 0.060 120.554 120.500 -0.011 0.000 2.781 220 R HA 0.379 4.718 4.340 -0.001 0.000 0.269 220 R C -1.072 175.193 176.300 -0.058 0.000 1.025 220 R CA -1.063 55.002 56.100 -0.059 0.000 0.914 220 R CB 0.977 31.277 30.300 -0.001 0.000 1.236 220 R HN 0.489 nan 8.270 nan 0.000 0.465 221 H N 0.490 119.612 119.070 0.085 0.000 2.790 221 H HA 0.067 4.623 4.556 -0.001 0.000 0.358 221 H C 0.099 175.475 175.328 0.080 0.000 1.103 221 H CA 0.323 56.427 56.048 0.092 0.000 1.426 221 H CB 1.449 31.244 29.762 0.055 0.000 1.424 221 H HN 0.557 nan 8.280 nan 0.000 0.599 222 S N 0.762 116.591 115.700 0.214 0.000 2.572 222 S HA 0.005 4.474 4.470 -0.001 0.000 0.279 222 S C 1.071 175.744 174.600 0.121 0.000 1.341 222 S CA -0.150 58.131 58.200 0.136 0.000 1.043 222 S CB 0.331 63.597 63.200 0.111 0.000 0.887 222 S HN 0.784 nan 8.310 nan 0.000 0.516 223 T N 1.005 115.614 114.554 0.092 0.000 3.244 223 T HA 0.518 4.867 4.350 -0.001 0.000 0.254 223 T C 1.217 175.946 174.700 0.050 0.000 1.024 223 T CA 0.276 62.415 62.100 0.065 0.000 0.920 223 T CB -0.220 68.681 68.868 0.054 0.000 1.042 223 T HN 1.324 nan 8.240 nan 0.000 0.572 224 G N 0.630 109.463 108.800 0.056 0.000 2.612 224 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.200 224 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.200 224 G C 0.509 175.437 174.900 0.046 0.000 1.053 224 G CA -0.360 44.763 45.100 0.039 0.000 0.707 224 G HN 0.955 nan 8.290 nan 0.000 0.497 225 G N 0.009 108.849 108.800 0.065 0.000 2.378 225 G HA2 0.516 4.476 3.960 -0.001 0.000 0.255 225 G HA3 0.516 4.476 3.960 -0.001 0.000 0.255 225 G C 0.642 175.625 174.900 0.139 0.000 1.270 225 G CA 0.376 45.531 45.100 0.092 0.000 0.876 225 G HN 0.224 nan 8.290 nan 0.000 0.521 226 M N 1.222 120.892 119.600 0.117 0.000 2.193 226 M HA 0.149 4.629 4.480 -0.001 0.000 0.365 226 M C 0.677 177.038 176.300 0.101 0.000 0.877 226 M CA 0.011 55.355 55.300 0.074 0.000 1.077 226 M CB 0.813 33.409 32.600 -0.006 0.000 1.967 226 M HN 0.632 nan 8.290 nan 0.000 0.668 227 D N 0.780 121.271 120.400 0.151 0.000 3.203 227 D HA 0.096 4.736 4.640 -0.001 0.000 0.249 227 D C 1.217 177.634 176.300 0.196 0.000 1.522 227 D CA 0.986 55.062 54.000 0.127 0.000 1.248 227 D CB 0.590 41.412 40.800 0.037 0.000 1.126 227 D HN 0.220 nan 8.370 nan 0.000 0.326 228 E N -0.360 119.886 120.200 0.077 0.000 2.465 228 E HA 0.251 4.601 4.350 -0.001 0.000 0.209 228 E C 1.187 177.682 176.600 -0.174 0.000 0.951 228 E CA 0.052 56.432 56.400 -0.033 0.000 0.997 228 E CB 1.440 31.118 29.700 -0.037 0.000 1.025 228 E HN 0.225 nan 8.360 nan 0.000 0.500 229 L N 1.406 122.569 121.223 -0.099 0.000 2.857 229 L HA 0.221 4.560 4.340 -0.001 0.000 0.249 229 L C 0.336 177.131 176.870 -0.124 0.000 1.172 229 L CA -0.567 54.193 54.840 -0.134 0.000 0.980 229 L CB -0.218 41.811 42.059 -0.050 0.000 1.299 229 L HN 0.142 nan 8.230 nan 0.000 0.535 230 Y N 0.000 120.289 120.300 -0.018 0.000 2.660 230 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 230 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 230 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 230 Y HN 0.000 nan 8.280 nan 0.000 0.758