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 1nof_1_A DATA FIRST_RESID 31 DATA SEQUENCE DTVKIDANVN YQIIQGFGGM SGVGWINDLT TEQINTAYGS GVGQIGLSIM DATA SEQUENCE RVRIDPDSSK WNIQLPSARQ AVSLGAKIMA TPWSPPAYMK SNNSLINGGR DATA SEQUENCE LLPANYSAYT SHLLDFSKYM QTNGAPLYAI SIQNEPDWKP DYESCEWSGD DATA SEQUENCE EFKSYLKSQG SKFGSLKVIV AESLGFNPAL TDPVLKDSDA SKYVSIIGGH DATA SEQUENCE LYGTTPKPYP LAQNAGKQLW MTEHYVDSKQ SANNWTSAIE VGTELNASMV DATA SEQUENCE SNYSAYVWWY IRRSYGLLTE DGKVSKRGYV MSQYARFVRP GALRIQATEN DATA SEQUENCE PQSNVHLTAY KNTDGKMVIV AVNTNDSDQM LSLNISNANV TKFEKYSTSA DATA SEQUENCE SLNVEYGGSS QVDSSGKATV WLNPLSVTTF VSK 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.215 176.300 -0.141 0.000 2.045 31 D CA 0.000 53.920 54.000 -0.133 0.000 0.868 31 D CB 0.000 40.738 40.800 -0.103 0.000 0.688 32 T N 0.388 114.874 114.554 -0.113 0.000 2.884 32 T HA 0.518 4.806 4.350 -0.104 0.000 0.298 32 T C -0.102 174.534 174.700 -0.107 0.000 0.998 32 T CA -0.312 61.722 62.100 -0.110 0.000 1.124 32 T CB 0.687 69.505 68.868 -0.083 0.000 0.931 32 T HN 0.110 nan 8.240 nan 0.000 0.531 33 V N 4.432 124.276 119.914 -0.117 0.000 2.407 33 V HA 0.339 4.396 4.120 -0.104 0.000 0.291 33 V C -0.023 176.020 176.094 -0.086 0.000 1.018 33 V CA -0.949 61.287 62.300 -0.107 0.000 0.842 33 V CB 1.389 33.129 31.823 -0.138 0.000 0.996 33 V HN 0.746 nan 8.190 nan 0.000 0.426 34 K N 5.676 126.039 120.400 -0.061 0.000 2.248 34 K HA 0.689 4.947 4.320 -0.104 0.000 0.281 34 K C -0.907 175.676 176.600 -0.029 0.000 1.054 34 K CA -0.134 56.129 56.287 -0.041 0.000 0.903 34 K CB 1.384 33.866 32.500 -0.031 0.000 1.077 34 K HN 0.552 nan 8.250 nan 0.000 0.474 35 I N 1.877 122.435 120.570 -0.021 0.000 2.498 35 I HA 0.206 4.313 4.170 -0.104 0.000 0.290 35 I C -0.886 175.232 176.117 0.003 0.000 1.032 35 I CA -0.759 60.538 61.300 -0.006 0.000 1.073 35 I CB 1.952 39.952 38.000 -0.000 0.000 1.251 35 I HN 0.529 nan 8.210 nan 0.000 0.426 36 D N 4.783 125.185 120.400 0.002 0.000 2.469 36 D HA 0.418 4.995 4.640 -0.104 0.000 0.251 36 D C 0.461 176.755 176.300 -0.010 0.000 1.173 36 D CA -0.415 53.581 54.000 -0.006 0.000 0.882 36 D CB 2.167 42.957 40.800 -0.017 0.000 1.129 36 D HN 0.631 nan 8.370 nan 0.000 0.549 37 A N 3.844 126.667 122.820 0.004 0.000 2.209 37 A HA -0.123 4.135 4.320 -0.104 0.000 0.212 37 A C 1.609 179.186 177.584 -0.012 0.000 1.158 37 A CA 0.627 52.669 52.037 0.009 0.000 0.742 37 A CB -0.260 18.758 19.000 0.030 0.000 0.790 37 A HN 0.494 nan 8.150 nan 0.000 0.472 38 N N -0.670 118.015 118.700 -0.025 0.000 2.336 38 N HA 0.075 4.752 4.740 -0.104 0.000 0.189 38 N C -0.595 174.872 175.510 -0.072 0.000 1.113 38 N CA 0.264 53.292 53.050 -0.036 0.000 0.858 38 N CB 0.239 38.710 38.487 -0.026 0.000 0.970 38 N HN 0.080 nan 8.380 nan 0.000 0.471 39 V N 1.840 121.689 119.914 -0.107 0.000 2.357 39 V HA 0.398 4.455 4.120 -0.104 0.000 0.284 39 V C -0.813 175.083 176.094 -0.330 0.000 1.018 39 V CA -0.999 61.178 62.300 -0.205 0.000 0.841 39 V CB 1.101 32.802 31.823 -0.204 0.000 0.991 39 V HN 0.260 nan 8.190 nan 0.000 0.437 40 N N 3.881 122.369 118.700 -0.352 0.000 2.370 40 N HA 0.724 5.401 4.740 -0.104 0.000 0.303 40 N C -0.845 174.393 175.510 -0.452 0.000 1.103 40 N CA -0.835 52.036 53.050 -0.299 0.000 0.848 40 N CB 1.679 40.105 38.487 -0.100 0.000 1.235 40 N HN 0.464 nan 8.380 nan 0.000 0.496 41 Y N -0.854 119.464 120.300 0.031 0.000 3.246 41 Y HA 0.292 4.779 4.550 -0.104 0.000 0.313 41 Y C 0.736 176.676 175.900 0.067 0.000 1.468 41 Y CA -0.964 57.160 58.100 0.039 0.000 0.824 41 Y CB -0.085 38.392 38.460 0.027 0.000 1.144 41 Y HN 0.443 nan 8.280 nan 0.000 0.790 42 Q N 1.567 121.543 119.800 0.295 0.000 2.312 42 Q HA 0.236 4.514 4.340 -0.104 0.000 0.236 42 Q C -0.850 175.270 176.000 0.200 0.000 0.965 42 Q CA -0.426 55.504 55.803 0.212 0.000 0.894 42 Q CB 1.583 30.445 28.738 0.206 0.000 1.225 42 Q HN 0.590 nan 8.270 nan 0.000 0.478 43 I N 1.707 122.377 120.570 0.166 0.000 2.575 43 I HA 0.104 4.211 4.170 -0.104 0.000 0.285 43 I C -0.450 175.751 176.117 0.140 0.000 1.085 43 I CA -0.644 60.747 61.300 0.152 0.000 1.403 43 I CB 0.509 38.587 38.000 0.130 0.000 1.409 43 I HN 0.537 nan 8.210 nan 0.000 0.557 44 I N 7.997 128.637 120.570 0.117 0.000 2.312 44 I HA 0.165 4.273 4.170 -0.104 0.000 0.291 44 I C 1.074 177.164 176.117 -0.045 0.000 1.031 44 I CA 0.018 61.329 61.300 0.019 0.000 1.293 44 I CB 0.914 38.932 38.000 0.031 0.000 1.403 44 I HN 0.681 nan 8.210 nan 0.000 0.484 45 Q N 4.094 123.812 119.800 -0.135 0.000 2.212 45 Q HA 0.206 4.483 4.340 -0.104 0.000 0.199 45 Q C 0.941 176.769 176.000 -0.287 0.000 0.950 45 Q CA 0.617 56.319 55.803 -0.168 0.000 0.863 45 Q CB 0.907 29.566 28.738 -0.131 0.000 0.944 45 Q HN 0.975 nan 8.270 nan 0.000 0.465 46 G N -0.292 108.221 108.800 -0.480 0.000 2.340 46 G HA2 0.129 4.026 3.960 -0.104 0.000 0.282 46 G HA3 0.129 4.026 3.960 -0.104 0.000 0.282 46 G C -1.769 172.631 174.900 -0.833 0.000 1.312 46 G CA -1.020 43.788 45.100 -0.487 0.000 0.942 46 G HN 0.050 nan 8.290 nan 0.000 0.495 47 F N 0.324 120.215 119.950 -0.099 0.000 2.532 47 F HA 0.811 5.276 4.527 -0.104 0.000 0.321 47 F C 0.884 176.665 175.800 -0.033 0.000 1.089 47 F CA 0.343 58.321 58.000 -0.036 0.000 0.926 47 F CB 2.483 41.467 39.000 -0.026 0.000 1.168 47 F HN 0.927 nan 8.300 nan 0.000 0.459 48 G N -0.116 108.795 108.800 0.184 0.000 2.921 48 G HA2 0.751 4.648 3.960 -0.104 0.000 0.291 48 G HA3 0.751 4.648 3.960 -0.104 0.000 0.291 48 G C -1.262 173.776 174.900 0.231 0.000 1.370 48 G CA -0.632 44.562 45.100 0.156 0.000 0.847 48 G HN 0.964 nan 8.290 nan 0.000 0.532 49 G N -1.581 107.373 108.800 0.256 0.000 2.649 49 G HA2 0.574 4.472 3.960 -0.104 0.000 0.290 49 G HA3 0.574 4.472 3.960 -0.104 0.000 0.290 49 G C -1.395 173.673 174.900 0.280 0.000 1.426 49 G CA -0.763 44.523 45.100 0.310 0.000 0.794 49 G HN 0.730 nan 8.290 nan 0.000 0.483 50 M N 1.258 121.008 119.600 0.250 0.000 2.188 50 M HA 0.606 5.024 4.480 -0.104 0.000 0.357 50 M C 0.441 176.814 176.300 0.122 0.000 1.204 50 M CA -0.456 54.947 55.300 0.172 0.000 1.095 50 M CB 1.538 34.160 32.600 0.037 0.000 1.604 50 M HN 0.450 nan 8.290 nan 0.000 0.464 51 S N 3.088 118.847 115.700 0.099 0.000 2.416 51 S HA 0.541 4.949 4.470 -0.104 0.000 0.287 51 S C 0.935 175.523 174.600 -0.020 0.000 1.139 51 S CA -0.208 58.016 58.200 0.039 0.000 1.058 51 S CB -0.029 63.192 63.200 0.036 0.000 0.967 51 S HN 0.939 nan 8.310 nan 0.000 0.495 52 G N 3.600 112.352 108.800 -0.081 0.000 3.126 52 G HA2 0.129 4.026 3.960 -0.104 0.000 0.224 52 G HA3 0.129 4.026 3.960 -0.104 0.000 0.224 52 G C 0.436 175.238 174.900 -0.164 0.000 1.142 52 G CA -0.118 44.895 45.100 -0.145 0.000 0.759 52 G HN 0.731 nan 8.290 nan 0.000 0.550 53 V N 0.821 120.661 119.914 -0.123 0.000 2.681 53 V HA 0.337 4.394 4.120 -0.104 0.000 0.306 53 V C 1.536 177.577 176.094 -0.088 0.000 1.077 53 V CA 2.202 64.451 62.300 -0.084 0.000 1.224 53 V CB 0.496 32.292 31.823 -0.046 0.000 0.879 53 V HN 1.141 nan 8.190 nan 0.000 0.494 54 G N 5.056 113.837 108.800 -0.032 0.000 2.313 54 G HA2 -0.251 3.646 3.960 -0.104 0.000 0.215 54 G HA3 -0.251 3.646 3.960 -0.104 0.000 0.215 54 G C 0.375 175.377 174.900 0.169 0.000 1.023 54 G CA 0.586 45.685 45.100 -0.001 0.000 0.626 54 G HN 0.737 nan 8.290 nan 0.000 0.503 55 W N 1.189 122.436 121.300 -0.089 0.000 2.866 55 W HA 0.602 5.194 4.660 -0.112 0.000 0.258 55 W C 1.471 177.899 176.519 -0.152 0.000 1.183 55 W CA 0.792 58.080 57.345 -0.094 0.000 1.451 55 W CB -0.003 29.420 29.460 -0.062 0.000 0.959 55 W HN 0.536 nan 8.180 nan 0.000 0.622 56 I N -1.974 118.577 120.570 -0.031 0.000 3.239 56 I HA 0.498 4.606 4.170 -0.104 0.000 0.314 56 I C 0.015 176.044 176.117 -0.147 0.000 1.126 56 I CA -1.226 59.965 61.300 -0.182 0.000 0.973 56 I CB 0.861 38.573 38.000 -0.481 0.000 1.252 56 I HN -0.371 nan 8.210 nan 0.000 0.463 57 N N 2.131 120.746 118.700 -0.140 0.000 2.479 57 N HA 0.062 4.740 4.740 -0.104 0.000 0.257 57 N C -0.616 174.827 175.510 -0.111 0.000 1.232 57 N CA 0.021 53.013 53.050 -0.097 0.000 0.920 57 N CB 0.205 38.645 38.487 -0.078 0.000 1.105 57 N HN 0.635 nan 8.380 nan 0.000 0.444 58 D N 0.653 121.009 120.400 -0.072 0.000 2.378 58 D HA 0.087 4.664 4.640 -0.104 0.000 0.238 58 D C 0.155 176.419 176.300 -0.061 0.000 1.180 58 D CA -0.048 53.914 54.000 -0.063 0.000 0.895 58 D CB 0.664 41.443 40.800 -0.036 0.000 1.192 58 D HN 0.243 nan 8.370 nan 0.000 0.438 59 L N 1.163 122.356 121.223 -0.049 0.000 2.467 59 L HA 0.166 4.443 4.340 -0.104 0.000 0.270 59 L C 1.270 178.125 176.870 -0.025 0.000 1.205 59 L CA -0.230 54.590 54.840 -0.033 0.000 0.828 59 L CB 0.541 42.594 42.059 -0.010 0.000 1.101 59 L HN 0.468 nan 8.230 nan 0.000 0.479 60 T N -2.431 112.111 114.554 -0.020 0.000 2.881 60 T HA 0.173 4.460 4.350 -0.104 0.000 0.278 60 T C 1.069 175.764 174.700 -0.010 0.000 0.982 60 T CA -0.557 61.533 62.100 -0.016 0.000 0.989 60 T CB 1.314 70.173 68.868 -0.016 0.000 1.058 60 T HN 0.606 nan 8.240 nan 0.000 0.529 61 T N 0.219 114.766 114.554 -0.011 0.000 2.746 61 T HA -0.108 4.179 4.350 -0.104 0.000 0.267 61 T C 1.731 176.430 174.700 -0.001 0.000 1.039 61 T CA 1.736 63.831 62.100 -0.009 0.000 1.142 61 T CB -0.439 68.422 68.868 -0.011 0.000 0.866 61 T HN 0.859 nan 8.240 nan 0.000 0.444 62 E N 0.956 121.154 120.200 -0.004 0.000 2.085 62 E HA -0.217 4.070 4.350 -0.104 0.000 0.194 62 E C 2.261 178.862 176.600 0.002 0.000 0.994 62 E CA 1.195 57.594 56.400 -0.002 0.000 0.801 62 E CB -0.054 29.642 29.700 -0.007 0.000 0.743 62 E HN 0.563 nan 8.360 nan 0.000 0.453 63 Q N 0.030 119.830 119.800 0.001 0.000 2.079 63 Q HA -0.132 4.146 4.340 -0.104 0.000 0.200 63 Q C 2.318 178.343 176.000 0.041 0.000 0.974 63 Q CA 1.498 57.303 55.803 0.003 0.000 0.840 63 Q CB -0.049 28.685 28.738 -0.007 0.000 0.898 63 Q HN 0.419 nan 8.270 nan 0.000 0.430 64 I N 1.035 121.642 120.570 0.060 0.000 2.252 64 I HA -0.265 3.842 4.170 -0.104 0.000 0.245 64 I C 1.627 177.838 176.117 0.157 0.000 1.102 64 I CA 0.742 62.125 61.300 0.137 0.000 1.385 64 I CB -0.294 37.731 38.000 0.041 0.000 1.064 64 I HN 0.206 nan 8.210 nan 0.000 0.414 65 N N 0.420 119.162 118.700 0.070 0.000 2.166 65 N HA -0.137 4.540 4.740 -0.104 0.000 0.186 65 N C 1.837 177.369 175.510 0.037 0.000 1.019 65 N CA 1.671 54.753 53.050 0.054 0.000 0.856 65 N CB -0.686 37.813 38.487 0.020 0.000 0.993 65 N HN 0.291 nan 8.380 nan 0.000 0.426 66 T N 0.486 115.048 114.554 0.013 0.000 2.777 66 T HA -0.014 4.273 4.350 -0.104 0.000 0.266 66 T C 1.913 176.575 174.700 -0.063 0.000 1.040 66 T CA 1.341 63.423 62.100 -0.029 0.000 1.141 66 T CB -0.274 68.567 68.868 -0.045 0.000 0.868 66 T HN 0.344 nan 8.240 nan 0.000 0.444 67 A N -0.131 122.664 122.820 -0.042 0.000 1.929 67 A HA 0.060 4.317 4.320 -0.104 0.000 0.216 67 A C 1.729 179.115 177.584 -0.330 0.000 1.176 67 A CA 1.015 52.946 52.037 -0.176 0.000 0.628 67 A CB -0.537 18.376 19.000 -0.145 0.000 0.816 67 A HN 0.593 nan 8.150 nan 0.000 0.444 68 Y N -0.404 119.872 120.300 -0.040 0.000 2.442 68 Y HA 0.315 4.802 4.550 -0.105 0.000 0.250 68 Y C 1.769 177.644 175.900 -0.041 0.000 1.113 68 Y CA -0.395 57.686 58.100 -0.031 0.000 1.273 68 Y CB -0.043 38.405 38.460 -0.019 0.000 1.138 68 Y HN 0.300 nan 8.280 nan 0.000 0.522 69 G N -0.041 108.784 108.800 0.041 0.000 2.634 69 G HA2 0.313 4.210 3.960 -0.104 0.000 0.255 69 G HA3 0.313 4.210 3.960 -0.104 0.000 0.255 69 G C 0.554 175.413 174.900 -0.068 0.000 1.205 69 G CA 0.140 45.234 45.100 -0.009 0.000 0.884 69 G HN 0.222 nan 8.290 nan 0.000 0.549 70 S N -0.741 114.909 115.700 -0.084 0.000 2.937 70 S HA 0.423 4.830 4.470 -0.104 0.000 0.252 70 S C 0.834 175.328 174.600 -0.176 0.000 1.022 70 S CA 0.148 58.262 58.200 -0.144 0.000 1.079 70 S CB 0.338 63.460 63.200 -0.130 0.000 1.035 70 S HN 0.934 nan 8.310 nan 0.000 0.594 71 G N 1.005 109.729 108.800 -0.127 0.000 2.532 71 G HA2 0.552 4.449 3.960 -0.104 0.000 0.291 71 G HA3 0.552 4.449 3.960 -0.104 0.000 0.291 71 G C -0.382 174.449 174.900 -0.115 0.000 1.349 71 G CA -0.768 44.261 45.100 -0.118 0.000 1.038 71 G HN 0.303 nan 8.290 nan 0.000 0.518 72 V N 0.704 120.567 119.914 -0.085 0.000 2.617 72 V HA 0.352 4.410 4.120 -0.104 0.000 0.304 72 V C 1.657 177.742 176.094 -0.016 0.000 1.040 72 V CA 2.016 64.285 62.300 -0.051 0.000 1.149 72 V CB 0.346 32.151 31.823 -0.029 0.000 0.914 72 V HN 1.852 nan 8.190 nan 0.000 0.487 73 G N 3.636 112.454 108.800 0.030 0.000 2.176 73 G HA2 -0.213 3.685 3.960 -0.104 0.000 0.253 73 G HA3 -0.213 3.685 3.960 -0.104 0.000 0.253 73 G C 0.055 174.961 174.900 0.011 0.000 0.979 73 G CA 0.334 45.479 45.100 0.075 0.000 0.641 73 G HN 0.678 nan 8.290 nan 0.000 0.530 74 Q N -1.129 118.646 119.800 -0.042 0.000 2.359 74 Q HA 0.740 5.018 4.340 -0.104 0.000 0.275 74 Q C 1.289 177.206 176.000 -0.138 0.000 1.082 74 Q CA -0.932 54.814 55.803 -0.094 0.000 0.849 74 Q CB 1.687 30.373 28.738 -0.086 0.000 1.377 74 Q HN 0.171 nan 8.270 nan 0.000 0.452 75 I N -0.075 120.387 120.570 -0.180 0.000 2.703 75 I HA 0.070 4.177 4.170 -0.104 0.000 0.259 75 I C 1.021 177.008 176.117 -0.216 0.000 1.151 75 I CA 0.845 62.017 61.300 -0.213 0.000 1.470 75 I CB 0.062 37.909 38.000 -0.256 0.000 1.112 75 I HN 1.015 nan 8.210 nan 0.000 0.437 76 G N 1.695 110.370 108.800 -0.208 0.000 2.131 76 G HA2 -0.212 3.685 3.960 -0.104 0.000 0.223 76 G HA3 -0.212 3.685 3.960 -0.104 0.000 0.223 76 G C 0.257 175.068 174.900 -0.150 0.000 0.990 76 G CA -0.414 44.582 45.100 -0.175 0.000 0.671 76 G HN 0.209 nan 8.290 nan 0.000 0.521 77 L N 0.617 121.668 121.223 -0.287 0.000 2.483 77 L HA 0.429 4.706 4.340 -0.104 0.000 0.275 77 L C 1.537 178.333 176.870 -0.124 0.000 1.220 77 L CA 0.904 55.555 54.840 -0.314 0.000 0.833 77 L CB 1.020 42.596 42.059 -0.805 0.000 1.102 77 L HN 0.545 nan 8.230 nan 0.000 0.490 78 S N 0.701 116.438 115.700 0.061 0.000 2.993 78 S HA 0.432 4.840 4.470 -0.104 0.000 0.257 78 S C -0.253 174.448 174.600 0.168 0.000 0.997 78 S CA -0.525 57.777 58.200 0.171 0.000 1.191 78 S CB 0.032 63.264 63.200 0.055 0.000 1.143 78 S HN 0.420 nan 8.310 nan 0.000 0.655 79 I N 2.128 122.834 120.570 0.226 0.000 2.533 79 I HA 0.526 4.634 4.170 -0.104 0.000 0.290 79 I C -0.824 175.487 176.117 0.324 0.000 1.056 79 I CA -0.703 60.700 61.300 0.172 0.000 1.057 79 I CB 2.258 40.258 38.000 -0.000 0.000 1.240 79 I HN 0.256 nan 8.210 nan 0.000 0.423 80 M N 6.517 126.261 119.600 0.239 0.000 2.321 80 M HA 0.515 4.933 4.480 -0.104 0.000 0.315 80 M C -0.991 175.425 176.300 0.195 0.000 1.052 80 M CA -0.569 54.865 55.300 0.224 0.000 0.936 80 M CB 2.019 34.647 32.600 0.047 0.000 1.639 80 M HN 0.600 nan 8.290 nan 0.000 0.433 81 R N 3.936 124.564 120.500 0.214 0.000 2.474 81 R HA 0.766 5.044 4.340 -0.104 0.000 0.295 81 R C -1.444 174.969 176.300 0.188 0.000 0.980 81 R CA -0.603 55.629 56.100 0.221 0.000 0.934 81 R CB 1.374 31.830 30.300 0.259 0.000 1.101 81 R HN 0.642 nan 8.270 nan 0.000 0.469 82 V N 1.127 121.147 119.914 0.178 0.000 2.962 82 V HA 0.619 4.676 4.120 -0.104 0.000 0.313 82 V C -0.780 175.380 176.094 0.111 0.000 1.099 82 V CA -1.215 61.161 62.300 0.125 0.000 0.971 82 V CB 1.747 33.657 31.823 0.144 0.000 1.028 82 V HN 0.902 nan 8.190 nan 0.000 0.430 83 R N 2.889 123.383 120.500 -0.010 0.000 2.404 83 R HA 0.659 4.937 4.340 -0.104 0.000 0.291 83 R C -0.837 175.328 176.300 -0.225 0.000 1.025 83 R CA -0.728 55.333 56.100 -0.064 0.000 0.991 83 R CB 1.214 31.210 30.300 -0.506 0.000 1.053 83 R HN 0.864 nan 8.270 nan 0.000 0.479 84 I N 4.158 124.562 120.570 -0.277 0.000 2.281 84 I HA 0.062 4.169 4.170 -0.104 0.000 0.293 84 I C 0.190 176.296 176.117 -0.018 0.000 1.085 84 I CA -0.398 60.573 61.300 -0.548 0.000 1.257 84 I CB 0.818 38.358 38.000 -0.768 0.000 1.430 84 I HN 0.560 nan 8.210 nan 0.000 0.489 85 D N 9.535 130.031 120.400 0.160 0.000 2.424 85 D HA 0.046 4.623 4.640 -0.104 0.000 0.244 85 D C -1.337 175.248 176.300 0.476 0.000 1.134 85 D CA -1.555 52.618 54.000 0.288 0.000 0.881 85 D CB 1.677 42.641 40.800 0.273 0.000 1.191 85 D HN 0.272 nan 8.370 nan 0.000 0.445 86 P HA -0.090 nan 4.420 nan 0.000 0.225 86 P C 0.172 177.636 177.300 0.274 0.000 1.148 86 P CA 0.601 63.915 63.100 0.356 0.000 0.779 86 P CB 0.288 32.080 31.700 0.152 0.000 0.780 87 D N 0.403 120.904 120.400 0.167 0.000 2.380 87 D HA 0.083 4.660 4.640 -0.104 0.000 0.230 87 D C 1.133 177.279 176.300 -0.258 0.000 1.154 87 D CA -0.258 53.748 54.000 0.009 0.000 0.859 87 D CB 0.776 41.593 40.800 0.029 0.000 1.045 87 D HN -0.073 nan 8.370 nan 0.000 0.495 88 S N 1.661 117.004 115.700 -0.595 0.000 2.561 88 S HA -0.137 4.270 4.470 -0.104 0.000 0.225 88 S C 1.734 175.768 174.600 -0.944 0.000 0.977 88 S CA 0.635 57.870 58.200 -1.607 0.000 0.926 88 S CB -0.331 61.737 63.200 -1.888 0.000 0.769 88 S HN 0.375 nan 8.310 nan 0.000 0.533 89 S N 1.466 116.900 115.700 -0.444 0.000 2.507 89 S HA 0.092 4.499 4.470 -0.104 0.000 0.235 89 S C 1.461 175.974 174.600 -0.144 0.000 0.988 89 S CA 0.144 58.199 58.200 -0.243 0.000 0.944 89 S CB -0.265 62.857 63.200 -0.131 0.000 0.762 89 S HN 0.434 nan 8.310 nan 0.000 0.526 90 K N -0.380 119.943 120.400 -0.128 0.000 2.358 90 K HA 0.148 4.405 4.320 -0.104 0.000 0.197 90 K C 0.819 177.538 176.600 0.199 0.000 1.025 90 K CA -0.094 56.217 56.287 0.041 0.000 1.104 90 K CB -0.160 32.386 32.500 0.078 0.000 0.855 90 K HN 0.443 nan 8.250 nan 0.000 0.531 91 W N 3.389 124.680 121.300 -0.016 0.000 2.392 91 W HA -0.120 4.474 4.660 -0.110 0.000 0.279 91 W C 1.711 178.308 176.519 0.131 0.000 1.225 91 W CA 0.880 58.248 57.345 0.039 0.000 1.233 91 W CB -0.993 28.348 29.460 -0.199 0.000 1.122 91 W HN 0.306 nan 8.180 nan 0.000 0.561 92 N N 2.168 121.061 118.700 0.323 0.000 2.205 92 N HA -0.200 4.477 4.740 -0.104 0.000 0.186 92 N C 1.516 177.157 175.510 0.218 0.000 1.015 92 N CA 2.062 55.317 53.050 0.341 0.000 0.862 92 N CB -1.421 37.212 38.487 0.243 0.000 0.986 92 N HN 0.421 nan 8.380 nan 0.000 0.429 93 I N -2.102 118.570 120.570 0.170 0.000 2.756 93 I HA -0.086 4.021 4.170 -0.104 0.000 0.262 93 I C 1.357 177.531 176.117 0.095 0.000 1.225 93 I CA 0.914 62.279 61.300 0.107 0.000 1.472 93 I CB -0.180 37.868 38.000 0.080 0.000 1.094 93 I HN -0.107 nan 8.210 nan 0.000 0.454 94 Q N 1.268 121.152 119.800 0.141 0.000 2.378 94 Q HA 0.115 4.392 4.340 -0.104 0.000 0.205 94 Q C 2.250 178.289 176.000 0.066 0.000 0.954 94 Q CA 0.919 56.787 55.803 0.109 0.000 0.901 94 Q CB 0.015 28.858 28.738 0.174 0.000 0.981 94 Q HN 0.628 nan 8.270 nan 0.000 0.483 95 L N 0.557 121.821 121.223 0.069 0.000 2.072 95 L HA -0.101 4.176 4.340 -0.104 0.000 0.205 95 L C -0.550 176.310 176.870 -0.016 0.000 1.079 95 L CA 0.990 55.835 54.840 0.008 0.000 0.752 95 L CB -1.578 40.480 42.059 -0.002 0.000 0.906 95 L HN 0.107 nan 8.230 nan 0.000 0.436 96 P HA -0.132 nan 4.420 nan 0.000 0.215 96 P C 1.720 178.998 177.300 -0.036 0.000 1.153 96 P CA 1.440 64.528 63.100 -0.020 0.000 0.853 96 P CB 0.116 31.811 31.700 -0.010 0.000 0.788 97 S N -0.911 114.770 115.700 -0.032 0.000 2.395 97 S HA -0.019 4.388 4.470 -0.104 0.000 0.225 97 S C 2.027 176.576 174.600 -0.086 0.000 1.027 97 S CA 1.081 59.248 58.200 -0.055 0.000 0.965 97 S CB -0.920 62.257 63.200 -0.039 0.000 0.812 97 S HN 0.114 nan 8.310 nan 0.000 0.482 98 A N 2.036 124.820 122.820 -0.060 0.000 1.898 98 A HA -0.080 4.177 4.320 -0.104 0.000 0.216 98 A C 2.118 179.648 177.584 -0.091 0.000 1.181 98 A CA 1.169 53.164 52.037 -0.071 0.000 0.620 98 A CB -0.440 18.539 19.000 -0.035 0.000 0.819 98 A HN 0.378 nan 8.150 nan 0.000 0.442 99 R N -1.119 119.334 120.500 -0.079 0.000 2.091 99 R HA -0.194 4.084 4.340 -0.104 0.000 0.238 99 R C 2.520 178.768 176.300 -0.086 0.000 1.136 99 R CA 1.776 57.829 56.100 -0.078 0.000 0.959 99 R CB -0.274 29.986 30.300 -0.067 0.000 0.856 99 R HN 0.652 nan 8.270 nan 0.000 0.437 100 Q N 0.534 120.278 119.800 -0.093 0.000 2.084 100 Q HA -0.093 4.184 4.340 -0.104 0.000 0.202 100 Q C 1.900 177.813 176.000 -0.147 0.000 0.978 100 Q CA 1.949 57.695 55.803 -0.096 0.000 0.844 100 Q CB -0.192 28.498 28.738 -0.079 0.000 0.898 100 Q HN 0.342 nan 8.270 nan 0.000 0.426 101 A N -0.589 122.089 122.820 -0.237 0.000 1.902 101 A HA -0.132 4.125 4.320 -0.104 0.000 0.217 101 A C 2.278 179.732 177.584 -0.217 0.000 1.181 101 A CA 1.649 53.448 52.037 -0.396 0.000 0.623 101 A CB -0.874 17.774 19.000 -0.586 0.000 0.818 101 A HN 0.283 nan 8.150 nan 0.000 0.443 102 V N -0.096 119.734 119.914 -0.139 0.000 2.407 102 V HA -0.205 3.852 4.120 -0.104 0.000 0.248 102 V C 2.757 178.817 176.094 -0.057 0.000 1.055 102 V CA 2.240 64.495 62.300 -0.076 0.000 1.049 102 V CB -0.657 31.132 31.823 -0.057 0.000 0.662 102 V HN 0.566 nan 8.190 nan 0.000 0.455 103 S N 0.028 115.690 115.700 -0.062 0.000 2.399 103 S HA -0.049 4.358 4.470 -0.104 0.000 0.231 103 S C 1.578 176.160 174.600 -0.029 0.000 1.022 103 S CA 1.222 59.397 58.200 -0.042 0.000 0.983 103 S CB -0.256 62.920 63.200 -0.041 0.000 0.803 103 S HN 0.502 nan 8.310 nan 0.000 0.480 104 L N 0.652 121.854 121.223 -0.035 0.000 2.627 104 L HA 0.238 4.516 4.340 -0.104 0.000 0.232 104 L C 1.581 178.461 176.870 0.017 0.000 1.150 104 L CA 0.333 55.172 54.840 -0.001 0.000 0.917 104 L CB -0.499 41.574 42.059 0.024 0.000 1.104 104 L HN 0.503 nan 8.230 nan 0.000 0.445 105 G N -0.073 108.726 108.800 -0.001 0.000 2.175 105 G HA2 -0.241 3.657 3.960 -0.104 0.000 0.244 105 G HA3 -0.241 3.657 3.960 -0.104 0.000 0.244 105 G C 0.381 175.288 174.900 0.013 0.000 0.982 105 G CA -0.020 45.085 45.100 0.008 0.000 0.641 105 G HN 0.489 nan 8.290 nan 0.000 0.527 106 A N -0.119 122.705 122.820 0.007 0.000 2.332 106 A HA 0.711 4.968 4.320 -0.104 0.000 0.258 106 A C 0.490 178.070 177.584 -0.007 0.000 1.087 106 A CA 0.195 52.248 52.037 0.026 0.000 0.802 106 A CB 0.485 19.479 19.000 -0.011 0.000 1.042 106 A HN 0.399 nan 8.150 nan 0.000 0.489 107 K N 0.957 121.353 120.400 -0.006 0.000 2.156 107 K HA 0.477 4.734 4.320 -0.104 0.000 0.271 107 K C -0.853 175.805 176.600 0.098 0.000 0.995 107 K CA -0.412 55.875 56.287 -0.000 0.000 0.890 107 K CB 1.156 33.541 32.500 -0.191 0.000 1.073 107 K HN 0.459 nan 8.250 nan 0.000 0.454 108 I N 4.472 125.131 120.570 0.149 0.000 2.359 108 I HA 0.295 4.403 4.170 -0.104 0.000 0.294 108 I C 0.053 176.317 176.117 0.244 0.000 0.987 108 I CA -0.699 60.699 61.300 0.162 0.000 1.225 108 I CB 0.976 39.040 38.000 0.107 0.000 1.366 108 I HN 0.707 nan 8.210 nan 0.000 0.466 109 M N 4.698 124.450 119.600 0.253 0.000 2.528 109 M HA 0.938 5.355 4.480 -0.104 0.000 0.321 109 M C -0.872 175.539 176.300 0.185 0.000 1.153 109 M CA -0.499 54.945 55.300 0.239 0.000 0.951 109 M CB 2.444 35.233 32.600 0.316 0.000 1.705 109 M HN 0.509 nan 8.290 nan 0.000 0.451 110 A N 1.673 124.572 122.820 0.132 0.000 2.355 110 A HA 0.839 5.096 4.320 -0.104 0.000 0.317 110 A C -0.785 176.812 177.584 0.021 0.000 1.094 110 A CA -0.634 51.453 52.037 0.083 0.000 0.764 110 A CB 1.471 20.518 19.000 0.079 0.000 1.230 110 A HN 0.838 nan 8.150 nan 0.000 0.448 111 T N 4.801 119.393 114.554 0.063 0.000 2.812 111 T HA 0.653 4.940 4.350 -0.104 0.000 0.282 111 T C -2.955 171.839 174.700 0.158 0.000 0.990 111 T CA -1.089 61.044 62.100 0.055 0.000 0.960 111 T CB 1.776 70.647 68.868 0.005 0.000 0.948 111 T HN 0.518 nan 8.240 nan 0.000 0.438 112 P HA 0.223 nan 4.420 nan 0.000 0.292 112 P C 0.309 177.820 177.300 0.352 0.000 1.287 112 P CA -0.671 62.592 63.100 0.270 0.000 0.800 112 P CB 1.318 33.182 31.700 0.273 0.000 0.945 113 W N 1.593 123.006 121.300 0.188 0.000 2.576 113 W HA 0.069 4.661 4.660 -0.113 0.000 0.275 113 W C 0.671 177.330 176.519 0.234 0.000 1.241 113 W CA 0.479 57.982 57.345 0.263 0.000 1.328 113 W CB 0.458 30.162 29.460 0.407 0.000 1.092 113 W HN 0.301 nan 8.180 nan 0.000 0.586 114 S N -1.070 114.890 115.700 0.434 0.000 2.533 114 S HA 0.404 4.811 4.470 -0.104 0.000 0.271 114 S C -2.676 172.064 174.600 0.233 0.000 1.143 114 S CA -1.301 57.058 58.200 0.265 0.000 0.891 114 S CB 1.642 64.968 63.200 0.210 0.000 1.105 114 S HN -0.377 nan 8.310 nan 0.000 0.468 115 P HA 0.307 nan 4.420 nan 0.000 0.271 115 P C -2.697 174.526 177.300 -0.129 0.000 1.233 115 P CA -1.021 62.081 63.100 0.004 0.000 0.789 115 P CB -0.524 31.020 31.700 -0.260 0.000 0.951 116 P HA -0.066 nan 4.420 nan 0.000 0.266 116 P C 0.535 177.502 177.300 -0.555 0.000 1.193 116 P CA 0.468 63.248 63.100 -0.532 0.000 0.770 116 P CB 0.164 31.266 31.700 -0.997 0.000 0.836 117 A N 3.364 125.950 122.820 -0.390 0.000 1.948 117 A HA -0.236 4.021 4.320 -0.104 0.000 0.220 117 A C 1.625 179.098 177.584 -0.186 0.000 1.177 117 A CA 1.933 53.854 52.037 -0.194 0.000 0.636 117 A CB -1.864 17.111 19.000 -0.042 0.000 0.815 117 A HN 0.752 nan 8.150 nan 0.000 0.449 118 Y N -2.606 117.681 120.300 -0.022 0.000 2.632 118 Y HA 0.305 4.796 4.550 -0.099 0.000 0.301 118 Y C 1.692 177.573 175.900 -0.032 0.000 1.172 118 Y CA 0.515 58.600 58.100 -0.025 0.000 1.328 118 Y CB -0.638 37.812 38.460 -0.016 0.000 1.016 118 Y HN 0.189 nan 8.280 nan 0.000 0.529 119 M N 0.137 119.630 119.600 -0.178 0.000 2.428 119 M HA 0.159 4.576 4.480 -0.104 0.000 0.239 119 M C -0.001 176.223 176.300 -0.127 0.000 1.121 119 M CA 0.557 55.799 55.300 -0.098 0.000 1.019 119 M CB 0.368 32.885 32.600 -0.137 0.000 1.485 119 M HN 0.038 nan 8.290 nan 0.000 0.484 120 K N -0.192 120.126 120.400 -0.138 0.000 2.185 120 K HA 0.282 4.540 4.320 -0.104 0.000 0.240 120 K C 1.077 177.608 176.600 -0.115 0.000 0.983 120 K CA -0.242 55.953 56.287 -0.153 0.000 0.873 120 K CB 1.470 33.875 32.500 -0.158 0.000 1.118 120 K HN -0.050 nan 8.250 nan 0.000 0.441 121 S N 0.255 115.877 115.700 -0.131 0.000 2.447 121 S HA -0.156 4.251 4.470 -0.104 0.000 0.233 121 S C 1.124 175.676 174.600 -0.081 0.000 1.006 121 S CA 1.382 59.519 58.200 -0.105 0.000 0.957 121 S CB -0.386 62.742 63.200 -0.120 0.000 0.773 121 S HN 0.750 nan 8.310 nan 0.000 0.507 122 N N 0.881 119.533 118.700 -0.080 0.000 2.236 122 N HA 0.053 4.731 4.740 -0.104 0.000 0.196 122 N C 0.101 175.584 175.510 -0.045 0.000 1.114 122 N CA 0.242 53.254 53.050 -0.062 0.000 0.859 122 N CB -1.030 37.415 38.487 -0.070 0.000 0.982 122 N HN 0.252 nan 8.380 nan 0.000 0.493 123 N N 0.207 118.883 118.700 -0.041 0.000 2.707 123 N HA -0.218 4.460 4.740 -0.104 0.000 0.253 123 N C -1.413 174.090 175.510 -0.011 0.000 0.998 123 N CA 0.906 53.947 53.050 -0.015 0.000 0.751 123 N CB -1.357 37.135 38.487 0.009 0.000 0.920 123 N HN 0.544 nan 8.380 nan 0.000 0.539 124 S N -0.902 114.780 115.700 -0.030 0.000 2.550 124 S HA 0.530 4.937 4.470 -0.104 0.000 0.270 124 S C 0.816 175.403 174.600 -0.022 0.000 1.145 124 S CA -0.824 57.365 58.200 -0.018 0.000 0.852 124 S CB 0.937 64.123 63.200 -0.024 0.000 1.119 124 S HN 0.148 nan 8.310 nan 0.000 0.465 125 L N 3.003 124.231 121.223 0.008 0.000 2.395 125 L HA 0.284 4.562 4.340 -0.104 0.000 0.218 125 L C 0.782 177.676 176.870 0.041 0.000 1.130 125 L CA 0.626 55.488 54.840 0.037 0.000 0.826 125 L CB -0.332 41.779 42.059 0.087 0.000 0.941 125 L HN 0.634 nan 8.230 nan 0.000 0.451 126 I N -4.771 115.801 120.570 0.004 0.000 3.023 126 I HA 0.400 4.507 4.170 -0.104 0.000 0.312 126 I C -0.312 175.754 176.117 -0.086 0.000 1.056 126 I CA -0.864 60.418 61.300 -0.030 0.000 1.033 126 I CB 1.603 39.592 38.000 -0.018 0.000 1.233 126 I HN -0.016 nan 8.210 nan 0.000 0.462 127 N N 2.536 121.145 118.700 -0.153 0.000 2.738 127 N HA -0.178 4.500 4.740 -0.104 0.000 0.249 127 N C 0.462 175.876 175.510 -0.159 0.000 1.047 127 N CA 1.237 54.176 53.050 -0.185 0.000 0.707 127 N CB -1.612 36.788 38.487 -0.145 0.000 0.937 127 N HN 1.502 nan 8.380 nan 0.000 0.545 128 G N -0.735 107.974 108.800 -0.152 0.000 2.531 128 G HA2 0.234 4.131 3.960 -0.104 0.000 0.274 128 G HA3 0.234 4.131 3.960 -0.104 0.000 0.274 128 G C 0.310 175.148 174.900 -0.103 0.000 1.159 128 G CA 0.984 46.013 45.100 -0.118 0.000 0.969 128 G HN 1.714 nan 8.290 nan 0.000 0.554 129 G N -1.123 107.608 108.800 -0.115 0.000 2.788 129 G HA2 0.385 4.282 3.960 -0.104 0.000 0.686 129 G HA3 0.385 4.282 3.960 -0.104 0.000 0.686 129 G C -0.231 174.558 174.900 -0.185 0.000 1.147 129 G CA 0.835 45.856 45.100 -0.131 0.000 0.755 129 G HN 1.593 nan 8.290 nan 0.000 0.634 130 R N 1.541 121.908 120.500 -0.221 0.000 2.404 130 R HA 0.603 4.881 4.340 -0.104 0.000 0.291 130 R C 0.217 176.289 176.300 -0.380 0.000 1.025 130 R CA -0.982 54.915 56.100 -0.339 0.000 0.991 130 R CB 0.964 31.094 30.300 -0.284 0.000 1.053 130 R HN 0.901 nan 8.270 nan 0.000 0.479 131 L N 5.501 126.372 121.223 -0.588 0.000 2.477 131 L HA 0.164 4.441 4.340 -0.104 0.000 0.272 131 L C -0.712 175.966 176.870 -0.320 0.000 1.157 131 L CA 0.359 54.903 54.840 -0.493 0.000 0.889 131 L CB 0.365 41.988 42.059 -0.727 0.000 1.158 131 L HN 0.566 nan 8.230 nan 0.000 0.473 132 L N 8.269 129.356 121.223 -0.227 0.000 2.455 132 L HA 0.142 4.419 4.340 -0.104 0.000 0.272 132 L C -1.182 175.488 176.870 -0.333 0.000 1.174 132 L CA -1.261 53.444 54.840 -0.225 0.000 0.869 132 L CB 0.104 42.069 42.059 -0.157 0.000 1.130 132 L HN 0.556 nan 8.230 nan 0.000 0.474 133 P HA -0.215 nan 4.420 nan 0.000 0.217 133 P C 1.263 178.195 177.300 -0.613 0.000 1.148 133 P CA 1.381 63.865 63.100 -1.028 0.000 0.828 133 P CB 0.223 31.542 31.700 -0.634 0.000 0.783 134 A N -0.765 121.880 122.820 -0.292 0.000 2.125 134 A HA -0.155 4.102 4.320 -0.104 0.000 0.219 134 A C 1.747 179.299 177.584 -0.053 0.000 1.156 134 A CA 1.476 53.428 52.037 -0.142 0.000 0.671 134 A CB -0.961 17.985 19.000 -0.090 0.000 0.794 134 A HN 0.159 nan 8.150 nan 0.000 0.459 135 N N -1.516 117.166 118.700 -0.030 0.000 2.235 135 N HA 0.141 4.819 4.740 -0.104 0.000 0.209 135 N C 0.762 176.460 175.510 0.312 0.000 1.122 135 N CA -0.031 53.086 53.050 0.112 0.000 0.845 135 N CB -0.196 38.336 38.487 0.075 0.000 1.004 135 N HN 0.699 nan 8.380 nan 0.000 0.499 136 Y N 0.330 120.728 120.300 0.164 0.000 2.181 136 Y HA -0.213 4.268 4.550 -0.116 0.000 0.288 136 Y C 2.644 178.747 175.900 0.338 0.000 1.146 136 Y CA 0.610 58.915 58.100 0.341 0.000 1.164 136 Y CB 0.116 38.770 38.460 0.323 0.000 0.982 136 Y HN 0.124 nan 8.280 nan 0.000 0.515 137 S N 0.013 115.920 115.700 0.344 0.000 2.368 137 S HA -0.202 4.206 4.470 -0.104 0.000 0.225 137 S C 2.184 176.914 174.600 0.217 0.000 1.030 137 S CA 1.012 59.338 58.200 0.210 0.000 0.999 137 S CB -0.426 62.847 63.200 0.121 0.000 0.844 137 S HN 0.458 nan 8.310 nan 0.000 0.459 138 A N 0.066 123.026 122.820 0.234 0.000 1.940 138 A HA -0.095 4.162 4.320 -0.104 0.000 0.219 138 A C 2.029 179.804 177.584 0.319 0.000 1.176 138 A CA 1.775 53.952 52.037 0.234 0.000 0.631 138 A CB -1.078 18.047 19.000 0.208 0.000 0.814 138 A HN 0.750 nan 8.150 nan 0.000 0.446 139 Y N 1.282 121.734 120.300 0.252 0.000 2.242 139 Y HA -0.124 4.380 4.550 -0.077 0.000 0.291 139 Y C 2.576 178.686 175.900 0.349 0.000 1.137 139 Y CA 1.954 60.227 58.100 0.289 0.000 1.181 139 Y CB -0.837 37.797 38.460 0.290 0.000 0.989 139 Y HN 0.309 nan 8.280 nan 0.000 0.527 140 T N -0.978 113.750 114.554 0.290 0.000 2.720 140 T HA -0.236 4.051 4.350 -0.104 0.000 0.268 140 T C 2.189 176.882 174.700 -0.011 0.000 1.037 140 T CA 1.714 63.867 62.100 0.089 0.000 1.144 140 T CB -0.657 68.235 68.868 0.041 0.000 0.864 140 T HN 0.381 nan 8.240 nan 0.000 0.444 141 S N 0.116 115.862 115.700 0.076 0.000 2.368 141 S HA -0.212 4.195 4.470 -0.104 0.000 0.225 141 S C 1.957 176.654 174.600 0.161 0.000 1.030 141 S CA 1.816 60.068 58.200 0.086 0.000 0.999 141 S CB -0.403 62.865 63.200 0.114 0.000 0.844 141 S HN 0.734 nan 8.310 nan 0.000 0.459 142 H N 1.126 120.267 119.070 0.119 0.000 2.290 142 H HA 0.010 4.510 4.556 -0.093 0.000 0.298 142 H C 1.938 177.373 175.328 0.178 0.000 1.087 142 H CA 2.234 58.405 56.048 0.205 0.000 1.291 142 H CB -0.511 29.383 29.762 0.221 0.000 1.369 142 H HN 0.364 nan 8.280 nan 0.000 0.492 143 L N -0.261 120.935 121.223 -0.045 0.000 2.046 143 L HA -0.173 4.104 4.340 -0.104 0.000 0.208 143 L C 2.603 179.464 176.870 -0.016 0.000 1.077 143 L CA 1.160 55.938 54.840 -0.103 0.000 0.747 143 L CB -0.430 41.591 42.059 -0.064 0.000 0.896 143 L HN 0.336 nan 8.230 nan 0.000 0.432 144 L N -0.467 120.737 121.223 -0.032 0.000 2.141 144 L HA -0.209 4.069 4.340 -0.104 0.000 0.209 144 L C 2.237 179.125 176.870 0.029 0.000 1.094 144 L CA 1.039 55.858 54.840 -0.035 0.000 0.763 144 L CB -0.525 41.467 42.059 -0.112 0.000 0.908 144 L HN 0.298 nan 8.230 nan 0.000 0.437 145 D N 0.188 120.648 120.400 0.099 0.000 2.117 145 D HA -0.278 4.299 4.640 -0.104 0.000 0.197 145 D C 2.025 178.425 176.300 0.166 0.000 0.987 145 D CA 1.276 55.402 54.000 0.210 0.000 0.829 145 D CB -0.068 40.942 40.800 0.350 0.000 0.961 145 D HN 0.224 nan 8.370 nan 0.000 0.460 146 F N 0.789 120.570 119.950 -0.281 0.000 2.102 146 F HA -0.158 4.309 4.527 -0.100 0.000 0.298 146 F C 2.483 178.095 175.800 -0.313 0.000 1.105 146 F CA 1.687 59.195 58.000 -0.821 0.000 1.239 146 F CB -0.410 37.900 39.000 -1.150 0.000 0.991 146 F HN -0.106 nan 8.300 nan 0.000 0.474 147 S N 0.396 116.055 115.700 -0.069 0.000 2.370 147 S HA -0.214 4.194 4.470 -0.104 0.000 0.226 147 S C 1.841 176.376 174.600 -0.107 0.000 1.033 147 S CA 1.642 59.795 58.200 -0.078 0.000 1.011 147 S CB -0.355 62.859 63.200 0.023 0.000 0.852 147 S HN 0.410 nan 8.310 nan 0.000 0.457 148 K N 0.025 120.401 120.400 -0.041 0.000 2.057 148 K HA -0.085 4.172 4.320 -0.104 0.000 0.206 148 K C 2.022 178.614 176.600 -0.014 0.000 1.050 148 K CA 1.264 57.543 56.287 -0.012 0.000 0.935 148 K CB -0.328 32.194 32.500 0.037 0.000 0.715 148 K HN 0.379 nan 8.250 nan 0.000 0.439 149 Y N 1.731 121.959 120.300 -0.120 0.000 2.128 149 Y HA -0.255 4.234 4.550 -0.102 0.000 0.284 149 Y C 2.150 177.924 175.900 -0.210 0.000 1.154 149 Y CA 1.564 59.601 58.100 -0.106 0.000 1.149 149 Y CB -0.046 38.413 38.460 -0.002 0.000 0.976 149 Y HN -0.059 nan 8.280 nan 0.000 0.505 150 M N 0.220 119.595 119.600 -0.375 0.000 2.080 150 M HA -0.279 4.138 4.480 -0.104 0.000 0.260 150 M C 2.322 178.454 176.300 -0.280 0.000 1.068 150 M CA 1.980 57.032 55.300 -0.414 0.000 1.109 150 M CB -1.391 30.926 32.600 -0.472 0.000 1.342 150 M HN 0.484 nan 8.290 nan 0.000 0.405 151 Q N 0.331 120.011 119.800 -0.199 0.000 2.050 151 Q HA -0.163 4.115 4.340 -0.104 0.000 0.202 151 Q C 1.855 177.776 176.000 -0.131 0.000 0.980 151 Q CA 2.568 58.294 55.803 -0.128 0.000 0.840 151 Q CB -0.063 28.627 28.738 -0.080 0.000 0.898 151 Q HN 0.661 nan 8.270 nan 0.000 0.424 152 T N -1.110 113.355 114.554 -0.148 0.000 2.833 152 T HA -0.078 4.209 4.350 -0.104 0.000 0.269 152 T C 1.355 175.952 174.700 -0.172 0.000 1.054 152 T CA 1.311 63.332 62.100 -0.132 0.000 1.135 152 T CB -0.224 68.578 68.868 -0.110 0.000 0.869 152 T HN 0.238 nan 8.240 nan 0.000 0.466 153 N N 1.153 119.693 118.700 -0.266 0.000 2.322 153 N HA 0.215 4.893 4.740 -0.104 0.000 0.194 153 N C 1.294 176.699 175.510 -0.176 0.000 1.126 153 N CA 0.705 53.600 53.050 -0.258 0.000 0.845 153 N CB 0.529 38.758 38.487 -0.430 0.000 0.976 153 N HN 0.731 nan 8.380 nan 0.000 0.475 154 G N 0.455 109.170 108.800 -0.143 0.000 2.132 154 G HA2 -0.233 3.664 3.960 -0.104 0.000 0.234 154 G HA3 -0.233 3.664 3.960 -0.104 0.000 0.234 154 G C 0.170 175.014 174.900 -0.095 0.000 0.989 154 G CA 0.148 45.189 45.100 -0.100 0.000 0.676 154 G HN 0.478 nan 8.290 nan 0.000 0.522 155 A N 0.713 123.462 122.820 -0.118 0.000 3.248 155 A HA 0.746 5.004 4.320 -0.104 0.000 0.315 155 A C -1.759 175.772 177.584 -0.087 0.000 0.974 155 A CA -0.947 51.032 52.037 -0.096 0.000 0.939 155 A CB 1.020 19.954 19.000 -0.109 0.000 1.061 155 A HN 0.237 nan 8.150 nan 0.000 0.481 156 P HA 0.178 nan 4.420 nan 0.000 0.269 156 P C -0.157 177.155 177.300 0.019 0.000 1.209 156 P CA 0.278 63.359 63.100 -0.031 0.000 0.776 156 P CB 0.836 32.532 31.700 -0.006 0.000 0.876 157 L N 2.647 123.887 121.223 0.028 0.000 2.395 157 L HA 0.155 4.433 4.340 -0.104 0.000 0.269 157 L C 1.703 178.655 176.870 0.136 0.000 1.133 157 L CA -0.384 54.511 54.840 0.092 0.000 0.812 157 L CB 0.166 42.277 42.059 0.088 0.000 1.125 157 L HN 0.424 nan 8.230 nan 0.000 0.452 158 Y N 2.012 122.345 120.300 0.056 0.000 2.343 158 Y HA 0.398 4.886 4.550 -0.104 0.000 0.294 158 Y C 0.646 176.559 175.900 0.022 0.000 1.122 158 Y CA 0.458 58.593 58.100 0.059 0.000 1.173 158 Y CB 0.567 39.094 38.460 0.112 0.000 1.077 158 Y HN 0.579 nan 8.280 nan 0.000 0.542 159 A N 0.242 123.079 122.820 0.028 0.000 2.556 159 A HA 0.644 4.901 4.320 -0.104 0.000 0.294 159 A C -1.907 175.651 177.584 -0.045 0.000 1.091 159 A CA -0.611 51.350 52.037 -0.128 0.000 0.704 159 A CB 1.207 20.097 19.000 -0.184 0.000 1.300 159 A HN 0.246 nan 8.150 nan 0.000 0.406 160 I N 0.494 120.991 120.570 -0.121 0.000 2.656 160 I HA 0.554 4.662 4.170 -0.104 0.000 0.292 160 I C -0.268 175.734 176.117 -0.191 0.000 1.144 160 I CA -0.196 61.052 61.300 -0.086 0.000 1.038 160 I CB 2.127 40.126 38.000 -0.001 0.000 1.244 160 I HN 0.657 nan 8.210 nan 0.000 0.420 161 S N 5.983 121.590 115.700 -0.156 0.000 2.565 161 S HA 0.443 4.850 4.470 -0.104 0.000 0.290 161 S C 0.984 175.475 174.600 -0.183 0.000 1.150 161 S CA -0.745 57.327 58.200 -0.213 0.000 1.058 161 S CB 1.086 64.175 63.200 -0.186 0.000 1.032 161 S HN 0.549 nan 8.310 nan 0.000 0.510 162 I N 1.845 122.268 120.570 -0.244 0.000 2.500 162 I HA 0.156 4.264 4.170 -0.104 0.000 0.252 162 I C 0.762 176.814 176.117 -0.108 0.000 1.142 162 I CA 0.974 62.167 61.300 -0.178 0.000 1.451 162 I CB -1.050 36.769 38.000 -0.301 0.000 1.093 162 I HN 0.659 nan 8.210 nan 0.000 0.430 163 Q N 0.357 120.040 119.800 -0.196 0.000 2.468 163 Q HA 0.282 4.559 4.340 -0.104 0.000 0.263 163 Q C -1.106 174.757 176.000 -0.228 0.000 0.979 163 Q CA -0.386 55.324 55.803 -0.156 0.000 0.932 163 Q CB 1.104 29.642 28.738 -0.333 0.000 1.462 163 Q HN 0.123 nan 8.270 nan 0.000 0.403 164 N N 2.286 120.834 118.700 -0.253 0.000 2.458 164 N HA 0.180 4.858 4.740 -0.104 0.000 0.270 164 N C -0.972 174.376 175.510 -0.270 0.000 1.102 164 N CA 0.321 53.113 53.050 -0.429 0.000 0.967 164 N CB 0.507 38.419 38.487 -0.957 0.000 1.078 164 N HN 0.674 nan 8.380 nan 0.000 0.471 165 E N 1.743 121.766 120.200 -0.296 0.000 2.160 165 E HA -0.185 4.102 4.350 -0.104 0.000 0.180 165 E C -1.692 174.913 176.600 0.009 0.000 1.452 165 E CA 0.055 56.364 56.400 -0.152 0.000 0.683 165 E CB -0.473 29.212 29.700 -0.024 0.000 1.072 165 E HN 0.669 nan 8.360 nan 0.000 0.332 166 P HA -0.165 nan 4.420 nan 0.000 0.228 166 P C 0.420 177.812 177.300 0.155 0.000 1.151 166 P CA 1.291 64.489 63.100 0.163 0.000 0.770 166 P CB 0.168 32.029 31.700 0.268 0.000 0.786 167 D N -3.115 117.362 120.400 0.129 0.000 2.388 167 D HA -0.003 4.575 4.640 -0.104 0.000 0.221 167 D C -0.122 176.342 176.300 0.274 0.000 1.133 167 D CA -0.365 53.725 54.000 0.149 0.000 0.831 167 D CB -0.631 40.229 40.800 0.100 0.000 0.962 167 D HN 0.289 nan 8.370 nan 0.000 0.502 168 W N 0.901 122.174 121.300 -0.045 0.000 2.957 168 W HA 0.386 4.989 4.660 -0.094 0.000 0.336 168 W C -1.184 175.282 176.519 -0.088 0.000 1.087 168 W CA -0.930 56.373 57.345 -0.070 0.000 1.235 168 W CB 1.823 31.235 29.460 -0.081 0.000 1.399 168 W HN -0.349 nan 8.180 nan 0.000 0.480 169 K N 6.093 126.109 120.400 -0.641 0.000 2.954 169 K HA 0.223 4.480 4.320 -0.104 0.000 0.171 169 K C -2.448 173.712 176.600 -0.733 0.000 1.079 169 K CA -1.275 54.697 56.287 -0.524 0.000 0.908 169 K CB 1.565 33.870 32.500 -0.325 0.000 1.142 169 K HN 0.119 nan 8.250 nan 0.000 0.613 170 P HA 0.178 nan 4.420 nan 0.000 0.282 170 P C -0.578 176.398 177.300 -0.539 0.000 1.287 170 P CA -0.247 62.379 63.100 -0.790 0.000 0.792 170 P CB 0.803 31.921 31.700 -0.971 0.000 1.163 171 D N -1.242 118.964 120.400 -0.322 0.000 2.519 171 D HA 0.159 4.737 4.640 -0.104 0.000 0.238 171 D C -0.094 176.198 176.300 -0.013 0.000 1.192 171 D CA 0.425 54.343 54.000 -0.137 0.000 0.835 171 D CB -0.799 39.966 40.800 -0.058 0.000 0.975 171 D HN 0.350 nan 8.370 nan 0.000 0.490 172 Y N -2.577 117.705 120.300 -0.029 0.000 2.818 172 Y HA 0.480 4.971 4.550 -0.097 0.000 0.322 172 Y C -0.235 175.729 175.900 0.107 0.000 1.323 172 Y CA -1.780 56.318 58.100 -0.003 0.000 1.090 172 Y CB 0.486 38.886 38.460 -0.099 0.000 1.328 172 Y HN -0.321 nan 8.280 nan 0.000 0.482 173 E N 1.635 122.112 120.200 0.462 0.000 2.694 173 E HA 0.342 4.629 4.350 -0.104 0.000 0.250 173 E C -0.739 176.129 176.600 0.447 0.000 0.963 173 E CA 0.908 57.579 56.400 0.453 0.000 0.949 173 E CB 0.191 30.267 29.700 0.628 0.000 0.911 173 E HN 0.681 nan 8.360 nan 0.000 0.500 174 S N 1.912 117.742 115.700 0.218 0.000 2.587 174 S HA 0.600 5.007 4.470 -0.104 0.000 0.269 174 S C -1.262 173.385 174.600 0.078 0.000 1.154 174 S CA -1.082 57.196 58.200 0.129 0.000 0.824 174 S CB 1.961 65.121 63.200 -0.066 0.000 1.118 174 S HN 0.575 nan 8.310 nan 0.000 0.462 175 C N 1.789 121.138 119.300 0.081 0.000 2.989 175 C HA 0.614 5.011 4.460 -0.104 0.000 0.397 175 C C -1.305 173.754 174.990 0.116 0.000 1.022 175 C CA -0.225 58.825 59.018 0.053 0.000 1.232 175 C CB 0.441 28.230 27.740 0.081 0.000 1.638 175 C HN 1.116 nan 8.230 nan 0.000 0.534 176 E N 3.474 123.665 120.200 -0.014 0.000 2.216 176 E HA 0.715 5.002 4.350 -0.104 0.000 0.279 176 E C -1.531 175.047 176.600 -0.036 0.000 0.997 176 E CA -0.320 56.099 56.400 0.030 0.000 0.817 176 E CB 1.173 30.847 29.700 -0.044 0.000 1.096 176 E HN 0.596 nan 8.360 nan 0.000 0.393 177 W N 1.298 122.491 121.300 -0.177 0.000 3.127 177 W HA 0.304 4.931 4.660 -0.056 0.000 0.330 177 W C -0.502 175.928 176.519 -0.148 0.000 1.187 177 W CA -0.777 56.387 57.345 -0.301 0.000 1.198 177 W CB 1.769 30.750 29.460 -0.798 0.000 1.408 177 W HN 0.622 nan 8.180 nan 0.000 0.529 178 S N -0.236 115.535 115.700 0.119 0.000 2.687 178 S HA 0.612 5.019 4.470 -0.104 0.000 0.283 178 S C 1.049 175.802 174.600 0.255 0.000 1.170 178 S CA -0.069 58.225 58.200 0.157 0.000 1.008 178 S CB 1.537 64.797 63.200 0.101 0.000 1.026 178 S HN 0.849 nan 8.310 nan 0.000 0.541 179 G N 0.458 109.428 108.800 0.283 0.000 2.450 179 G HA2 -0.174 3.723 3.960 -0.104 0.000 0.220 179 G HA3 -0.174 3.723 3.960 -0.104 0.000 0.220 179 G C 0.811 175.878 174.900 0.277 0.000 1.130 179 G CA 0.784 46.086 45.100 0.336 0.000 0.760 179 G HN 0.745 nan 8.290 nan 0.000 0.557 180 D N 0.355 120.871 120.400 0.193 0.000 2.178 180 D HA -0.011 4.566 4.640 -0.104 0.000 0.202 180 D C 2.488 178.908 176.300 0.200 0.000 0.974 180 D CA 0.661 54.762 54.000 0.168 0.000 0.841 180 D CB -0.065 40.806 40.800 0.118 0.000 0.953 180 D HN 0.463 nan 8.370 nan 0.000 0.478 181 E N -0.723 119.594 120.200 0.194 0.000 2.106 181 E HA -0.101 4.187 4.350 -0.104 0.000 0.192 181 E C 1.908 178.703 176.600 0.327 0.000 0.984 181 E CA 0.457 56.991 56.400 0.222 0.000 0.806 181 E CB -0.140 29.620 29.700 0.101 0.000 0.750 181 E HN 0.314 nan 8.360 nan 0.000 0.458 182 F N 1.526 121.682 119.950 0.344 0.000 2.134 182 F HA -0.204 4.270 4.527 -0.089 0.000 0.299 182 F C 2.484 178.403 175.800 0.198 0.000 1.097 182 F CA 1.150 59.264 58.000 0.191 0.000 1.264 182 F CB -0.029 38.961 39.000 -0.017 0.000 1.001 182 F HN -0.088 nan 8.300 nan 0.000 0.479 183 K N -0.115 120.494 120.400 0.348 0.000 2.026 183 K HA -0.200 4.058 4.320 -0.104 0.000 0.208 183 K C 2.451 179.194 176.600 0.239 0.000 1.048 183 K CA 1.595 58.029 56.287 0.244 0.000 0.929 183 K CB -0.394 32.217 32.500 0.185 0.000 0.713 183 K HN 0.136 nan 8.250 nan 0.000 0.439 184 S N -0.315 115.542 115.700 0.263 0.000 2.368 184 S HA -0.204 4.203 4.470 -0.104 0.000 0.225 184 S C 1.874 176.652 174.600 0.296 0.000 1.030 184 S CA 1.194 59.557 58.200 0.272 0.000 0.999 184 S CB -0.546 62.841 63.200 0.312 0.000 0.844 184 S HN 0.530 nan 8.310 nan 0.000 0.459 185 Y N 1.785 122.181 120.300 0.160 0.000 2.081 185 Y HA -0.136 4.354 4.550 -0.100 0.000 0.280 185 Y C 1.949 177.910 175.900 0.103 0.000 1.163 185 Y CA 2.061 60.151 58.100 -0.017 0.000 1.135 185 Y CB -0.499 37.878 38.460 -0.137 0.000 0.970 185 Y HN 0.264 nan 8.280 nan 0.000 0.498 186 L N -0.034 121.293 121.223 0.173 0.000 2.141 186 L HA -0.192 4.085 4.340 -0.104 0.000 0.209 186 L C 2.422 179.336 176.870 0.073 0.000 1.094 186 L CA 1.417 56.312 54.840 0.091 0.000 0.763 186 L CB -0.458 41.731 42.059 0.215 0.000 0.908 186 L HN 0.144 nan 8.230 nan 0.000 0.437 187 K N -0.202 120.278 120.400 0.133 0.000 2.097 187 K HA -0.154 4.103 4.320 -0.104 0.000 0.206 187 K C 2.304 178.934 176.600 0.050 0.000 1.049 187 K CA 1.780 58.156 56.287 0.149 0.000 0.933 187 K CB -0.113 32.473 32.500 0.142 0.000 0.717 187 K HN 0.393 nan 8.250 nan 0.000 0.442 188 S N -0.095 115.600 115.700 -0.008 0.000 2.439 188 S HA 0.009 4.416 4.470 -0.104 0.000 0.224 188 S C 1.688 176.192 174.600 -0.161 0.000 1.029 188 S CA 0.250 58.425 58.200 -0.041 0.000 0.946 188 S CB 0.249 63.474 63.200 0.042 0.000 0.797 188 S HN 0.139 nan 8.310 nan 0.000 0.504 189 Q N 0.344 119.959 119.800 -0.310 0.000 2.280 189 Q HA 0.334 4.611 4.340 -0.104 0.000 0.244 189 Q C 2.034 177.868 176.000 -0.276 0.000 0.847 189 Q CA 0.748 56.336 55.803 -0.359 0.000 0.945 189 Q CB -0.273 28.062 28.738 -0.671 0.000 1.115 189 Q HN 0.607 nan 8.270 nan 0.000 0.513 190 G N 1.842 110.415 108.800 -0.377 0.000 2.422 190 G HA2 -0.267 3.630 3.960 -0.104 0.000 0.218 190 G HA3 -0.267 3.630 3.960 -0.104 0.000 0.218 190 G C 1.630 176.196 174.900 -0.557 0.000 1.146 190 G CA 1.455 46.326 45.100 -0.382 0.000 0.769 190 G HN 0.464 nan 8.290 nan 0.000 0.547 191 S N 0.634 115.773 115.700 -0.933 0.000 2.419 191 S HA -0.037 4.370 4.470 -0.104 0.000 0.233 191 S C 1.992 176.484 174.600 -0.180 0.000 1.016 191 S CA 1.342 59.246 58.200 -0.495 0.000 0.974 191 S CB -0.187 62.823 63.200 -0.317 0.000 0.786 191 S HN 0.466 nan 8.310 nan 0.000 0.492 192 K N 0.245 120.515 120.400 -0.216 0.000 2.362 192 K HA 0.107 4.365 4.320 -0.104 0.000 0.200 192 K C 1.087 177.525 176.600 -0.271 0.000 1.046 192 K CA 0.935 57.073 56.287 -0.248 0.000 0.952 192 K CB -0.341 31.952 32.500 -0.345 0.000 0.753 192 K HN 0.431 nan 8.250 nan 0.000 0.466 193 F N 0.900 120.791 119.950 -0.099 0.000 2.502 193 F HA -0.003 4.459 4.527 -0.109 0.000 0.298 193 F C 1.860 177.631 175.800 -0.049 0.000 1.111 193 F CA 0.698 58.660 58.000 -0.063 0.000 1.445 193 F CB -0.432 38.532 39.000 -0.061 0.000 1.081 193 F HN 0.186 nan 8.300 nan 0.000 0.558 194 G N 0.248 109.107 108.800 0.099 0.000 2.583 194 G HA2 -0.377 3.521 3.960 -0.104 0.000 0.292 194 G HA3 -0.377 3.521 3.960 -0.104 0.000 0.292 194 G C 1.188 176.123 174.900 0.058 0.000 1.203 194 G CA 0.427 45.561 45.100 0.056 0.000 0.987 194 G HN 0.197 nan 8.290 nan 0.000 0.554 195 S N 0.454 116.170 115.700 0.026 0.000 2.603 195 S HA 0.295 4.703 4.470 -0.104 0.000 0.220 195 S C 1.260 175.835 174.600 -0.043 0.000 0.967 195 S CA 0.097 58.294 58.200 -0.004 0.000 0.920 195 S CB -0.231 62.965 63.200 -0.007 0.000 0.773 195 S HN 0.459 nan 8.310 nan 0.000 0.529 196 L N 2.404 123.624 121.223 -0.004 0.000 2.490 196 L HA 0.089 4.367 4.340 -0.104 0.000 0.274 196 L C 0.366 177.157 176.870 -0.131 0.000 1.201 196 L CA 0.228 55.040 54.840 -0.046 0.000 0.869 196 L CB 0.382 42.481 42.059 0.067 0.000 1.123 196 L HN -0.000 nan 8.230 nan 0.000 0.484 197 K N 3.007 123.240 120.400 -0.279 0.000 2.285 197 K HA 0.309 4.567 4.320 -0.104 0.000 0.286 197 K C -0.813 175.585 176.600 -0.336 0.000 1.072 197 K CA -0.524 55.560 56.287 -0.339 0.000 0.913 197 K CB 1.342 33.526 32.500 -0.528 0.000 1.067 197 K HN 0.274 nan 8.250 nan 0.000 0.479 198 V N 5.558 125.275 119.914 -0.329 0.000 2.498 198 V HA 0.257 4.314 4.120 -0.104 0.000 0.279 198 V C 0.271 176.133 176.094 -0.386 0.000 1.048 198 V CA -0.547 61.507 62.300 -0.411 0.000 0.967 198 V CB 0.863 32.392 31.823 -0.490 0.000 0.988 198 V HN 0.593 nan 8.190 nan 0.000 0.473 199 I N 5.824 126.157 120.570 -0.395 0.000 2.377 199 I HA 0.614 4.722 4.170 -0.104 0.000 0.293 199 I C -0.260 175.610 176.117 -0.413 0.000 0.987 199 I CA -0.581 60.483 61.300 -0.393 0.000 1.185 199 I CB 1.758 39.538 38.000 -0.367 0.000 1.341 199 I HN 0.521 nan 8.210 nan 0.000 0.455 200 V N 2.264 121.916 119.914 -0.437 0.000 3.078 200 V HA 0.821 4.878 4.120 -0.104 0.000 0.311 200 V C 0.110 175.897 176.094 -0.512 0.000 1.138 200 V CA -0.574 61.369 62.300 -0.596 0.000 1.007 200 V CB 1.806 33.191 31.823 -0.728 0.000 1.045 200 V HN 0.765 nan 8.190 nan 0.000 0.432 201 A N 0.029 122.495 122.820 -0.590 0.000 2.431 201 A HA 0.423 4.680 4.320 -0.104 0.000 0.239 201 A C 0.733 177.961 177.584 -0.593 0.000 1.230 201 A CA 0.398 51.939 52.037 -0.827 0.000 0.928 201 A CB -0.589 17.887 19.000 -0.872 0.000 1.006 201 A HN 1.253 nan 8.150 nan 0.000 0.520 202 E N 0.711 120.565 120.200 -0.577 0.000 2.360 202 E HA -0.178 4.109 4.350 -0.104 0.000 0.238 202 E C 0.096 176.238 176.600 -0.763 0.000 1.186 202 E CA 0.592 56.564 56.400 -0.713 0.000 0.719 202 E CB -1.762 27.588 29.700 -0.582 0.000 1.236 202 E HN 0.569 nan 8.360 nan 0.000 0.386 203 S N 0.586 115.949 115.700 -0.560 0.000 2.552 203 S HA 0.029 4.436 4.470 -0.104 0.000 0.289 203 S C 1.426 175.787 174.600 -0.399 0.000 1.304 203 S CA -0.240 57.738 58.200 -0.369 0.000 1.063 203 S CB 0.900 63.974 63.200 -0.211 0.000 0.848 203 S HN 0.444 nan 8.310 nan 0.000 0.499 204 L N 4.665 125.746 121.223 -0.237 0.000 2.051 204 L HA -0.079 4.199 4.340 -0.104 0.000 0.214 204 L C 1.495 178.335 176.870 -0.050 0.000 1.076 204 L CA 2.723 57.491 54.840 -0.121 0.000 0.758 204 L CB -1.423 40.529 42.059 -0.178 0.000 0.890 204 L HN 0.900 nan 8.230 nan 0.000 0.433 205 G N -3.007 105.745 108.800 -0.080 0.000 3.993 205 G HA2 0.105 4.003 3.960 -0.104 0.000 0.294 205 G HA3 0.105 4.003 3.960 -0.104 0.000 0.294 205 G C 0.447 175.376 174.900 0.048 0.000 1.043 205 G CA -0.302 44.774 45.100 -0.040 0.000 0.839 205 G HN 0.401 nan 8.290 nan 0.000 0.516 206 F N 0.194 120.051 119.950 -0.154 0.000 3.091 206 F HA -0.206 4.259 4.527 -0.102 0.000 0.288 206 F C 0.486 176.179 175.800 -0.177 0.000 0.907 206 F CA -0.259 57.645 58.000 -0.160 0.000 1.028 206 F CB -0.656 38.266 39.000 -0.130 0.000 1.022 206 F HN 0.322 nan 8.300 nan 0.000 0.665 207 N N 2.171 120.898 118.700 0.045 0.000 2.431 207 N HA 0.123 4.800 4.740 -0.104 0.000 0.265 207 N C -1.417 174.058 175.510 -0.059 0.000 1.184 207 N CA -1.476 51.556 53.050 -0.029 0.000 0.943 207 N CB 1.173 39.647 38.487 -0.023 0.000 1.080 207 N HN -0.018 nan 8.380 nan 0.000 0.477 208 P HA -0.075 nan 4.420 nan 0.000 0.223 208 P C 0.767 178.056 177.300 -0.017 0.000 1.144 208 P CA 0.756 63.728 63.100 -0.213 0.000 0.783 208 P CB 0.139 31.596 31.700 -0.406 0.000 0.771 209 A N -0.200 122.612 122.820 -0.012 0.000 1.978 209 A HA -0.149 4.108 4.320 -0.104 0.000 0.220 209 A C 2.035 179.657 177.584 0.063 0.000 1.170 209 A CA 1.237 53.292 52.037 0.030 0.000 0.636 209 A CB -1.314 17.700 19.000 0.025 0.000 0.810 209 A HN 0.091 nan 8.150 nan 0.000 0.448 210 L N -0.180 121.075 121.223 0.054 0.000 2.240 210 L HA -0.054 4.224 4.340 -0.104 0.000 0.211 210 L C 2.385 179.286 176.870 0.050 0.000 1.106 210 L CA 2.294 57.182 54.840 0.079 0.000 0.793 210 L CB -1.389 40.686 42.059 0.026 0.000 0.927 210 L HN 0.689 nan 8.230 nan 0.000 0.446 211 T N -6.674 107.912 114.554 0.054 0.000 2.955 211 T HA 0.052 4.339 4.350 -0.104 0.000 0.251 211 T C 1.353 176.117 174.700 0.107 0.000 1.002 211 T CA -0.194 61.933 62.100 0.045 0.000 0.970 211 T CB 0.236 69.153 68.868 0.082 0.000 1.091 211 T HN -0.053 nan 8.240 nan 0.000 0.495 212 D N 2.975 123.467 120.400 0.154 0.000 2.123 212 D HA -0.027 4.550 4.640 -0.104 0.000 0.196 212 D C -0.732 175.620 176.300 0.086 0.000 0.992 212 D CA 1.020 55.100 54.000 0.134 0.000 0.833 212 D CB -1.361 39.514 40.800 0.125 0.000 0.954 212 D HN 0.339 nan 8.370 nan 0.000 0.455 213 P HA -0.102 nan 4.420 nan 0.000 0.216 213 P C 1.763 179.109 177.300 0.077 0.000 1.150 213 P CA 0.670 63.822 63.100 0.086 0.000 0.837 213 P CB 0.107 31.873 31.700 0.110 0.000 0.786 214 V N -0.686 119.270 119.914 0.071 0.000 2.307 214 V HA -0.194 3.864 4.120 -0.104 0.000 0.245 214 V C 2.405 178.507 176.094 0.013 0.000 1.045 214 V CA 1.595 63.924 62.300 0.048 0.000 1.024 214 V CB -1.149 30.682 31.823 0.014 0.000 0.651 214 V HN 0.065 nan 8.190 nan 0.000 0.449 215 L N -0.619 120.603 121.223 -0.003 0.000 2.291 215 L HA -0.091 4.186 4.340 -0.104 0.000 0.214 215 L C 2.310 179.171 176.870 -0.016 0.000 1.120 215 L CA 1.253 56.072 54.840 -0.034 0.000 0.799 215 L CB -0.432 41.588 42.059 -0.065 0.000 0.925 215 L HN 0.279 nan 8.230 nan 0.000 0.446 216 K N -0.868 119.539 120.400 0.011 0.000 2.418 216 K HA -0.026 4.231 4.320 -0.104 0.000 0.195 216 K C 0.197 176.806 176.600 0.014 0.000 1.035 216 K CA 0.200 56.496 56.287 0.015 0.000 1.003 216 K CB 0.129 32.647 32.500 0.030 0.000 0.793 216 K HN 0.056 nan 8.250 nan 0.000 0.494 217 D N 0.192 120.602 120.400 0.017 0.000 2.441 217 D HA 0.092 4.670 4.640 -0.104 0.000 0.231 217 D C 0.307 176.606 176.300 -0.003 0.000 1.073 217 D CA -0.058 53.953 54.000 0.019 0.000 0.850 217 D CB 1.677 42.503 40.800 0.043 0.000 1.062 217 D HN -0.219 nan 8.370 nan 0.000 0.524 218 S N 2.596 118.285 115.700 -0.017 0.000 2.419 218 S HA -0.143 4.265 4.470 -0.104 0.000 0.235 218 S C 1.120 175.676 174.600 -0.073 0.000 1.019 218 S CA 0.968 59.139 58.200 -0.049 0.000 0.982 218 S CB 0.133 63.306 63.200 -0.044 0.000 0.789 218 S HN 0.508 nan 8.310 nan 0.000 0.490 219 D N 0.586 120.969 120.400 -0.028 0.000 2.277 219 D HA 0.115 4.692 4.640 -0.104 0.000 0.208 219 D C 1.883 178.199 176.300 0.026 0.000 0.962 219 D CA 0.906 54.897 54.000 -0.015 0.000 0.865 219 D CB -0.109 40.720 40.800 0.049 0.000 0.939 219 D HN 0.467 nan 8.370 nan 0.000 0.510 220 A N 0.852 123.701 122.820 0.048 0.000 1.887 220 A HA -0.061 4.196 4.320 -0.104 0.000 0.212 220 A C 2.302 179.904 177.584 0.029 0.000 1.198 220 A CA 1.295 53.401 52.037 0.114 0.000 0.628 220 A CB -0.431 18.639 19.000 0.117 0.000 0.847 220 A HN 0.237 nan 8.150 nan 0.000 0.449 221 S N 1.604 117.278 115.700 -0.043 0.000 2.399 221 S HA -0.246 4.161 4.470 -0.104 0.000 0.231 221 S C 1.841 176.351 174.600 -0.150 0.000 1.022 221 S CA 1.509 59.660 58.200 -0.081 0.000 0.983 221 S CB -0.612 62.540 63.200 -0.080 0.000 0.803 221 S HN 0.736 nan 8.310 nan 0.000 0.480 222 K N 0.457 120.695 120.400 -0.270 0.000 2.280 222 K HA -0.117 4.140 4.320 -0.104 0.000 0.202 222 K C 1.076 177.423 176.600 -0.422 0.000 1.047 222 K CA 1.306 57.358 56.287 -0.391 0.000 0.942 222 K CB -0.578 31.595 32.500 -0.545 0.000 0.739 222 K HN 0.599 nan 8.250 nan 0.000 0.457 223 Y N 1.288 121.562 120.300 -0.044 0.000 2.457 223 Y HA 0.165 4.653 4.550 -0.104 0.000 0.263 223 Y C 0.516 176.348 175.900 -0.113 0.000 1.164 223 Y CA -0.846 57.223 58.100 -0.053 0.000 1.274 223 Y CB 0.903 39.351 38.460 -0.019 0.000 1.097 223 Y HN -0.211 nan 8.280 nan 0.000 0.523 224 V N -0.012 119.884 119.914 -0.030 0.000 2.439 224 V HA 0.125 4.183 4.120 -0.104 0.000 0.282 224 V C 0.531 176.537 176.094 -0.146 0.000 1.039 224 V CA 0.091 62.318 62.300 -0.121 0.000 0.913 224 V CB 1.679 33.420 31.823 -0.137 0.000 0.983 224 V HN 0.174 nan 8.190 nan 0.000 0.460 225 S N 3.691 119.272 115.700 -0.199 0.000 2.527 225 S HA 0.434 4.842 4.470 -0.104 0.000 0.227 225 S C 0.356 174.813 174.600 -0.238 0.000 1.059 225 S CA 0.278 58.359 58.200 -0.199 0.000 0.919 225 S CB 0.260 63.322 63.200 -0.229 0.000 0.805 225 S HN 0.585 nan 8.310 nan 0.000 0.500 226 I N 1.973 122.351 120.570 -0.321 0.000 2.533 226 I HA 0.359 4.466 4.170 -0.104 0.000 0.290 226 I C -1.269 174.664 176.117 -0.307 0.000 1.056 226 I CA -0.579 60.486 61.300 -0.391 0.000 1.057 226 I CB 2.119 39.670 38.000 -0.750 0.000 1.240 226 I HN 0.015 nan 8.210 nan 0.000 0.423 227 I N 5.004 125.457 120.570 -0.195 0.000 2.297 227 I HA 0.381 4.488 4.170 -0.104 0.000 0.291 227 I C 0.688 176.753 176.117 -0.086 0.000 1.033 227 I CA 0.086 61.313 61.300 -0.121 0.000 1.253 227 I CB 0.689 38.672 38.000 -0.028 0.000 1.396 227 I HN 0.638 nan 8.210 nan 0.000 0.476 228 G N 3.886 112.534 108.800 -0.254 0.000 2.420 228 G HA2 0.767 4.664 3.960 -0.104 0.000 0.331 228 G HA3 0.767 4.664 3.960 -0.104 0.000 0.331 228 G C -0.426 174.000 174.900 -0.791 0.000 1.168 228 G CA -0.586 44.298 45.100 -0.360 0.000 0.936 228 G HN 0.772 nan 8.290 nan 0.000 0.479 229 G N -0.477 107.556 108.800 -1.278 0.000 2.692 229 G HA2 0.651 4.549 3.960 -0.104 0.000 0.291 229 G HA3 0.651 4.549 3.960 -0.104 0.000 0.291 229 G C -1.358 173.080 174.900 -0.771 0.000 1.423 229 G CA -0.804 43.302 45.100 -1.656 0.000 0.843 229 G HN 0.730 nan 8.290 nan 0.000 0.486 230 H N -0.846 117.870 119.070 -0.590 0.000 2.615 230 H HA 0.484 4.977 4.556 -0.104 0.000 0.346 230 H C 0.110 175.224 175.328 -0.356 0.000 1.200 230 H CA -0.923 54.889 56.048 -0.393 0.000 1.264 230 H CB 2.617 32.251 29.762 -0.214 0.000 1.699 230 H HN 0.159 nan 8.280 nan 0.000 0.567 231 L N 1.521 122.439 121.223 -0.510 0.000 2.965 231 L HA 0.188 4.465 4.340 -0.104 0.000 0.254 231 L C -0.655 175.782 176.870 -0.722 0.000 1.220 231 L CA -0.224 54.234 54.840 -0.637 0.000 1.023 231 L CB -0.116 41.380 42.059 -0.939 0.000 1.355 231 L HN 0.500 nan 8.230 nan 0.000 0.545 232 Y N 0.439 120.575 120.300 -0.273 0.000 2.465 232 Y HA 0.293 4.782 4.550 -0.103 0.000 0.331 232 Y C 1.629 177.407 175.900 -0.203 0.000 1.102 232 Y CA 0.755 58.725 58.100 -0.217 0.000 1.358 232 Y CB 0.708 38.999 38.460 -0.282 0.000 1.213 232 Y HN 0.302 nan 8.280 nan 0.000 0.525 233 G N 1.735 110.518 108.800 -0.028 0.000 2.155 233 G HA2 -0.286 3.611 3.960 -0.104 0.000 0.257 233 G HA3 -0.286 3.611 3.960 -0.104 0.000 0.257 233 G C 0.138 174.997 174.900 -0.069 0.000 0.983 233 G CA 0.553 45.621 45.100 -0.053 0.000 0.676 233 G HN 0.837 nan 8.290 nan 0.000 0.528 234 T N -1.180 113.311 114.554 -0.104 0.000 2.696 234 T HA 0.792 5.080 4.350 -0.104 0.000 0.291 234 T C -0.024 174.608 174.700 -0.113 0.000 1.095 234 T CA 0.952 62.996 62.100 -0.094 0.000 1.026 234 T CB 1.649 70.471 68.868 -0.076 0.000 1.390 234 T HN 1.096 nan 8.240 nan 0.000 0.513 235 T N 0.768 115.271 114.554 -0.086 0.000 2.924 235 T HA 0.764 5.051 4.350 -0.104 0.000 0.291 235 T C -2.981 171.680 174.700 -0.065 0.000 1.045 235 T CA -1.921 60.131 62.100 -0.079 0.000 1.015 235 T CB 1.122 69.947 68.868 -0.072 0.000 1.103 235 T HN 0.360 nan 8.240 nan 0.000 0.496 236 P HA 0.315 nan 4.420 nan 0.000 0.265 236 P C -0.754 176.455 177.300 -0.150 0.000 1.193 236 P CA -0.219 62.834 63.100 -0.080 0.000 0.765 236 P CB 0.303 31.884 31.700 -0.199 0.000 0.823 237 K N 3.203 123.507 120.400 -0.160 0.000 2.508 237 K HA 0.505 4.763 4.320 -0.104 0.000 0.260 237 K C -2.795 173.713 176.600 -0.153 0.000 0.949 237 K CA -2.197 53.992 56.287 -0.164 0.000 0.834 237 K CB 1.295 33.710 32.500 -0.142 0.000 1.365 237 K HN 0.156 nan 8.250 nan 0.000 0.437 238 P HA -0.044 nan 4.420 nan 0.000 0.270 238 P C -1.199 176.122 177.300 0.036 0.000 1.223 238 P CA -0.056 63.025 63.100 -0.033 0.000 0.785 238 P CB 0.248 31.930 31.700 -0.031 0.000 0.923 239 Y N 2.775 123.033 120.300 -0.070 0.000 2.628 239 Y HA 0.310 4.797 4.550 -0.106 0.000 0.354 239 Y C -2.181 173.704 175.900 -0.025 0.000 1.061 239 Y CA -3.296 54.762 58.100 -0.069 0.000 1.251 239 Y CB 0.364 38.756 38.460 -0.114 0.000 1.098 239 Y HN 0.282 nan 8.280 nan 0.000 0.626 240 P HA -0.204 nan 4.420 nan 0.000 0.215 240 P C 1.865 179.172 177.300 0.011 0.000 1.153 240 P CA 1.176 64.322 63.100 0.077 0.000 0.853 240 P CB 0.496 32.239 31.700 0.072 0.000 0.788 241 L N -0.348 120.895 121.223 0.034 0.000 2.012 241 L HA -0.159 4.119 4.340 -0.104 0.000 0.210 241 L C 2.254 178.969 176.870 -0.258 0.000 1.073 241 L CA 2.195 56.992 54.840 -0.072 0.000 0.748 241 L CB -1.478 40.594 42.059 0.021 0.000 0.891 241 L HN -0.111 nan 8.230 nan 0.000 0.431 242 A N -1.141 121.312 122.820 -0.611 0.000 1.902 242 A HA -0.269 3.988 4.320 -0.104 0.000 0.217 242 A C 2.153 179.593 177.584 -0.240 0.000 1.181 242 A CA 1.896 53.602 52.037 -0.552 0.000 0.623 242 A CB -0.607 17.880 19.000 -0.854 0.000 0.818 242 A HN 0.676 nan 8.150 nan 0.000 0.443 243 Q N -0.391 119.319 119.800 -0.150 0.000 2.084 243 Q HA -0.184 4.093 4.340 -0.104 0.000 0.202 243 Q C 1.772 177.750 176.000 -0.037 0.000 0.978 243 Q CA 1.714 57.490 55.803 -0.045 0.000 0.844 243 Q CB -0.332 28.412 28.738 0.010 0.000 0.898 243 Q HN 0.811 nan 8.270 nan 0.000 0.426 244 N N 0.292 118.965 118.700 -0.045 0.000 2.396 244 N HA -0.038 4.639 4.740 -0.104 0.000 0.180 244 N C 1.374 176.859 175.510 -0.041 0.000 1.028 244 N CA 0.568 53.601 53.050 -0.028 0.000 0.893 244 N CB 0.055 38.531 38.487 -0.019 0.000 0.967 244 N HN 0.187 nan 8.380 nan 0.000 0.440 245 A N 0.431 123.210 122.820 -0.068 0.000 2.208 245 A HA 0.306 4.563 4.320 -0.104 0.000 0.209 245 A C 1.570 179.115 177.584 -0.065 0.000 1.161 245 A CA 0.675 52.668 52.037 -0.074 0.000 0.782 245 A CB -0.368 18.570 19.000 -0.103 0.000 0.816 245 A HN 0.286 nan 8.150 nan 0.000 0.477 246 G N -0.395 108.374 108.800 -0.051 0.000 2.160 246 G HA2 -0.221 3.677 3.960 -0.104 0.000 0.244 246 G HA3 -0.221 3.677 3.960 -0.104 0.000 0.244 246 G C -0.083 174.794 174.900 -0.037 0.000 1.022 246 G CA 0.359 45.440 45.100 -0.031 0.000 0.741 246 G HN 0.398 nan 8.290 nan 0.000 0.508 247 K N 0.342 120.706 120.400 -0.061 0.000 2.118 247 K HA 0.455 4.713 4.320 -0.104 0.000 0.267 247 K C 0.779 177.369 176.600 -0.017 0.000 0.991 247 K CA -0.440 55.805 56.287 -0.070 0.000 0.916 247 K CB 0.935 33.362 32.500 -0.122 0.000 1.041 247 K HN 0.529 nan 8.250 nan 0.000 0.455 248 Q N 1.056 120.859 119.800 0.006 0.000 2.306 248 Q HA 0.330 4.608 4.340 -0.104 0.000 0.241 248 Q C -0.344 175.732 176.000 0.127 0.000 0.948 248 Q CA -0.432 55.443 55.803 0.120 0.000 0.886 248 Q CB 0.843 29.728 28.738 0.245 0.000 1.227 248 Q HN 0.313 nan 8.270 nan 0.000 0.457 249 L N 2.021 123.398 121.223 0.257 0.000 2.282 249 L HA 0.398 4.675 4.340 -0.104 0.000 0.288 249 L C -1.191 175.933 176.870 0.422 0.000 1.033 249 L CA -0.557 54.445 54.840 0.270 0.000 0.807 249 L CB 0.656 42.872 42.059 0.263 0.000 1.209 249 L HN 0.487 nan 8.230 nan 0.000 0.423 250 W N 4.385 125.656 121.300 -0.048 0.000 2.702 250 W HA 0.433 5.030 4.660 -0.104 0.000 0.331 250 W C -0.153 176.233 176.519 -0.222 0.000 1.049 250 W CA -1.110 56.176 57.345 -0.099 0.000 1.230 250 W CB 1.681 31.100 29.460 -0.069 0.000 1.408 250 W HN 0.163 nan 8.180 nan 0.000 0.492 251 M N 3.978 123.549 119.600 -0.049 0.000 2.111 251 M HA 0.134 4.552 4.480 -0.104 0.000 0.351 251 M C 0.918 177.135 176.300 -0.138 0.000 1.214 251 M CA 0.078 55.288 55.300 -0.151 0.000 1.120 251 M CB 0.168 32.726 32.600 -0.070 0.000 1.443 251 M HN 0.638 nan 8.290 nan 0.000 0.429 252 T N 0.833 115.343 114.554 -0.074 0.000 3.086 252 T HA 0.295 4.583 4.350 -0.104 0.000 0.250 252 T C 0.351 174.975 174.700 -0.127 0.000 1.074 252 T CA -0.050 62.056 62.100 0.011 0.000 0.988 252 T CB 0.432 69.370 68.868 0.116 0.000 0.988 252 T HN 0.713 nan 8.240 nan 0.000 0.530 253 E N 0.010 119.992 120.200 -0.364 0.000 2.481 253 E HA 0.289 4.577 4.350 -0.104 0.000 0.301 253 E C -1.915 174.378 176.600 -0.511 0.000 0.948 253 E CA -0.682 55.431 56.400 -0.479 0.000 0.804 253 E CB 1.580 30.755 29.700 -0.876 0.000 1.265 253 E HN 0.492 nan 8.360 nan 0.000 0.406 254 H N 2.625 121.363 119.070 -0.553 0.000 2.987 254 H HA 0.393 4.886 4.556 -0.105 0.000 0.316 254 H C -1.810 173.114 175.328 -0.674 0.000 1.380 254 H CA -0.579 55.010 56.048 -0.766 0.000 1.160 254 H CB 1.516 30.876 29.762 -0.670 0.000 1.865 254 H HN 0.544 nan 8.280 nan 0.000 0.521 255 Y N -0.452 119.091 120.300 -1.261 0.000 2.609 255 Y HA 0.602 5.088 4.550 -0.106 0.000 0.336 255 Y C -1.899 173.423 175.900 -0.964 0.000 1.129 255 Y CA -0.956 56.326 58.100 -1.364 0.000 1.040 255 Y CB 0.573 38.556 38.460 -0.794 0.000 1.310 255 Y HN 0.230 nan 8.280 nan 0.000 0.460 256 V N 1.326 121.141 119.914 -0.165 0.000 2.713 256 V HA 0.228 4.286 4.120 -0.104 0.000 0.307 256 V C -0.301 175.902 176.094 0.182 0.000 1.052 256 V CA -0.747 61.560 62.300 0.011 0.000 0.967 256 V CB 1.398 33.334 31.823 0.188 0.000 1.019 256 V HN 0.914 nan 8.190 nan 0.000 0.459 257 D N 2.770 123.224 120.400 0.091 0.000 8.267 257 D HA -0.180 4.397 4.640 -0.104 0.000 0.138 257 D C 1.492 177.834 176.300 0.071 0.000 1.262 257 D CA 0.940 54.987 54.000 0.078 0.000 0.885 257 D CB 0.146 40.986 40.800 0.066 0.000 1.723 257 D HN 0.853 nan 8.370 nan 0.000 0.984 258 S N 2.302 117.969 115.700 -0.056 0.000 2.515 258 S HA -0.127 4.280 4.470 -0.104 0.000 0.231 258 S C 1.596 176.080 174.600 -0.193 0.000 0.987 258 S CA 0.459 58.371 58.200 -0.480 0.000 0.936 258 S CB 0.203 62.735 63.200 -1.114 0.000 0.766 258 S HN 0.296 nan 8.310 nan 0.000 0.528 259 K N 1.102 121.475 120.400 -0.046 0.000 2.459 259 K HA 0.227 4.484 4.320 -0.104 0.000 0.193 259 K C 0.432 177.070 176.600 0.064 0.000 1.030 259 K CA 0.326 56.621 56.287 0.014 0.000 1.026 259 K CB 0.080 32.590 32.500 0.018 0.000 0.809 259 K HN 0.428 nan 8.250 nan 0.000 0.504 260 Q N -0.074 119.781 119.800 0.092 0.000 2.230 260 Q HA 0.147 4.424 4.340 -0.104 0.000 0.248 260 Q C -0.250 175.850 176.000 0.167 0.000 0.915 260 Q CA -0.280 55.595 55.803 0.119 0.000 0.900 260 Q CB 1.671 30.480 28.738 0.117 0.000 1.229 260 Q HN 0.028 nan 8.270 nan 0.000 0.439 261 S N 0.651 116.437 115.700 0.143 0.000 2.560 261 S HA 0.141 4.548 4.470 -0.104 0.000 0.284 261 S C 1.043 175.745 174.600 0.169 0.000 1.327 261 S CA 0.307 58.597 58.200 0.150 0.000 1.055 261 S CB 0.529 63.800 63.200 0.118 0.000 0.868 261 S HN 0.649 nan 8.310 nan 0.000 0.506 262 A N 4.423 127.345 122.820 0.170 0.000 2.216 262 A HA 0.010 4.268 4.320 -0.104 0.000 0.214 262 A C 1.563 179.233 177.584 0.145 0.000 1.160 262 A CA 0.918 53.050 52.037 0.157 0.000 0.725 262 A CB -0.426 18.640 19.000 0.111 0.000 0.784 262 A HN 0.841 nan 8.150 nan 0.000 0.472 263 N N 0.236 119.023 118.700 0.145 0.000 2.236 263 N HA -0.002 4.675 4.740 -0.104 0.000 0.196 263 N C -0.130 175.497 175.510 0.195 0.000 1.114 263 N CA -0.033 53.118 53.050 0.168 0.000 0.859 263 N CB -0.105 38.459 38.487 0.128 0.000 0.982 263 N HN 0.326 nan 8.380 nan 0.000 0.493 264 N N 1.158 119.964 118.700 0.177 0.000 2.405 264 N HA -0.076 4.602 4.740 -0.104 0.000 0.260 264 N C 0.827 176.467 175.510 0.216 0.000 1.152 264 N CA -0.129 53.025 53.050 0.174 0.000 0.948 264 N CB 0.297 38.859 38.487 0.125 0.000 1.111 264 N HN 0.337 nan 8.380 nan 0.000 0.485 265 W N 3.785 125.120 121.300 0.059 0.000 2.402 265 W HA -0.151 4.447 4.660 -0.104 0.000 0.286 265 W C 0.762 177.316 176.519 0.058 0.000 1.221 265 W CA 0.945 58.324 57.345 0.056 0.000 1.257 265 W CB 0.087 29.573 29.460 0.043 0.000 1.120 265 W HN 0.417 nan 8.180 nan 0.000 0.551 266 T N -0.033 114.508 114.554 -0.021 0.000 2.759 266 T HA -0.250 4.037 4.350 -0.104 0.000 0.269 266 T C 1.946 176.551 174.700 -0.158 0.000 1.042 266 T CA 2.074 64.111 62.100 -0.105 0.000 1.140 266 T CB -0.407 68.468 68.868 0.012 0.000 0.864 266 T HN 0.156 nan 8.240 nan 0.000 0.455 267 S N 0.242 115.887 115.700 -0.093 0.000 2.421 267 S HA 0.219 4.626 4.470 -0.104 0.000 0.224 267 S C 2.379 176.912 174.600 -0.112 0.000 1.035 267 S CA 0.763 58.930 58.200 -0.056 0.000 0.953 267 S CB -0.366 62.856 63.200 0.036 0.000 0.810 267 S HN 0.468 nan 8.310 nan 0.000 0.497 268 A N 1.357 124.074 122.820 -0.173 0.000 1.972 268 A HA 0.046 4.303 4.320 -0.104 0.000 0.219 268 A C 2.072 179.399 177.584 -0.428 0.000 1.169 268 A CA 1.267 53.185 52.037 -0.198 0.000 0.635 268 A CB -0.742 18.235 19.000 -0.039 0.000 0.810 268 A HN 0.648 nan 8.150 nan 0.000 0.446 269 I N -0.236 119.851 120.570 -0.805 0.000 2.493 269 I HA -0.221 3.886 4.170 -0.104 0.000 0.254 269 I C 2.036 177.986 176.117 -0.278 0.000 1.160 269 I CA 1.339 62.218 61.300 -0.702 0.000 1.445 269 I CB -0.152 37.349 38.000 -0.833 0.000 1.086 269 I HN 0.439 nan 8.210 nan 0.000 0.433 270 E N -0.221 119.863 120.200 -0.194 0.000 2.204 270 E HA -0.182 4.106 4.350 -0.104 0.000 0.195 270 E C 2.206 178.803 176.600 -0.005 0.000 0.990 270 E CA 1.165 57.523 56.400 -0.070 0.000 0.821 270 E CB -0.018 29.666 29.700 -0.026 0.000 0.750 270 E HN 0.404 nan 8.360 nan 0.000 0.477 271 V N 0.929 120.846 119.914 0.004 0.000 2.343 271 V HA -0.218 3.839 4.120 -0.104 0.000 0.247 271 V C 2.352 178.431 176.094 -0.024 0.000 1.051 271 V CA 2.023 64.356 62.300 0.055 0.000 1.036 271 V CB -0.945 30.893 31.823 0.025 0.000 0.654 271 V HN 0.414 nan 8.190 nan 0.000 0.451 272 G N -0.550 108.237 108.800 -0.021 0.000 2.421 272 G HA2 -0.247 3.650 3.960 -0.104 0.000 0.216 272 G HA3 -0.247 3.650 3.960 -0.104 0.000 0.216 272 G C 1.699 176.612 174.900 0.023 0.000 1.171 272 G CA 1.508 46.640 45.100 0.054 0.000 0.775 272 G HN 0.448 nan 8.290 nan 0.000 0.543 273 T N 0.315 114.861 114.554 -0.013 0.000 2.665 273 T HA -0.151 4.136 4.350 -0.104 0.000 0.268 273 T C 2.139 176.803 174.700 -0.061 0.000 1.035 273 T CA 1.729 63.802 62.100 -0.045 0.000 1.151 273 T CB -0.185 68.644 68.868 -0.065 0.000 0.862 273 T HN 0.571 nan 8.240 nan 0.000 0.438 274 E N 0.290 120.471 120.200 -0.032 0.000 2.106 274 E HA -0.056 4.231 4.350 -0.104 0.000 0.192 274 E C 2.175 178.727 176.600 -0.081 0.000 0.984 274 E CA 0.649 57.050 56.400 0.002 0.000 0.806 274 E CB -0.171 29.610 29.700 0.134 0.000 0.750 274 E HN 0.431 nan 8.360 nan 0.000 0.458 275 L N 0.785 121.857 121.223 -0.252 0.000 2.046 275 L HA -0.182 4.096 4.340 -0.104 0.000 0.208 275 L C 2.512 179.195 176.870 -0.312 0.000 1.077 275 L CA 1.525 56.053 54.840 -0.520 0.000 0.747 275 L CB -0.501 40.956 42.059 -1.004 0.000 0.896 275 L HN 0.242 nan 8.230 nan 0.000 0.432 276 N N 0.074 118.698 118.700 -0.127 0.000 2.069 276 N HA -0.208 4.470 4.740 -0.104 0.000 0.191 276 N C 1.809 177.300 175.510 -0.032 0.000 1.031 276 N CA 1.565 54.640 53.050 0.043 0.000 0.852 276 N CB -0.073 38.484 38.487 0.116 0.000 1.018 276 N HN 0.289 nan 8.380 nan 0.000 0.423 277 A N -0.424 122.342 122.820 -0.090 0.000 1.933 277 A HA -0.098 4.159 4.320 -0.104 0.000 0.218 277 A C 2.352 179.808 177.584 -0.213 0.000 1.175 277 A CA 1.879 53.835 52.037 -0.136 0.000 0.628 277 A CB -0.907 18.014 19.000 -0.130 0.000 0.814 277 A HN 0.389 nan 8.150 nan 0.000 0.444 278 S N -0.427 115.169 115.700 -0.173 0.000 2.368 278 S HA -0.151 4.256 4.470 -0.104 0.000 0.225 278 S C 2.044 176.469 174.600 -0.293 0.000 1.030 278 S CA 1.695 59.721 58.200 -0.291 0.000 0.999 278 S CB -0.313 62.988 63.200 0.168 0.000 0.844 278 S HN 0.493 nan 8.310 nan 0.000 0.459 279 M N 0.853 120.413 119.600 -0.068 0.000 2.132 279 M HA 0.003 4.420 4.480 -0.104 0.000 0.263 279 M C 2.172 178.440 176.300 -0.054 0.000 1.065 279 M CA 1.042 56.372 55.300 0.051 0.000 1.122 279 M CB -1.432 31.318 32.600 0.251 0.000 1.365 279 M HN 0.165 nan 8.290 nan 0.000 0.411 280 V N -0.246 119.600 119.914 -0.114 0.000 2.594 280 V HA -0.173 3.884 4.120 -0.104 0.000 0.253 280 V C 2.062 178.015 176.094 -0.234 0.000 1.069 280 V CA 1.425 63.619 62.300 -0.177 0.000 1.082 280 V CB -0.791 30.953 31.823 -0.132 0.000 0.680 280 V HN 0.412 nan 8.190 nan 0.000 0.469 281 S N 0.231 115.740 115.700 -0.317 0.000 2.650 281 S HA 0.025 4.433 4.470 -0.104 0.000 0.219 281 S C 0.830 175.288 174.600 -0.237 0.000 0.960 281 S CA 0.137 58.107 58.200 -0.383 0.000 0.925 281 S CB -0.347 62.407 63.200 -0.742 0.000 0.775 281 S HN 0.734 nan 8.310 nan 0.000 0.525 282 N N 0.351 118.976 118.700 -0.125 0.000 2.829 282 N HA -0.142 4.535 4.740 -0.104 0.000 0.250 282 N C -1.206 174.451 175.510 0.245 0.000 1.090 282 N CA 0.546 53.630 53.050 0.057 0.000 0.781 282 N CB -1.635 36.895 38.487 0.071 0.000 1.124 282 N HN 0.365 nan 8.380 nan 0.000 0.559 283 Y N 0.669 121.021 120.300 0.087 0.000 2.425 283 Y HA 0.167 4.656 4.550 -0.103 0.000 0.331 283 Y C 1.965 177.916 175.900 0.085 0.000 1.157 283 Y CA -0.899 57.275 58.100 0.122 0.000 1.372 283 Y CB 0.600 39.145 38.460 0.143 0.000 1.253 283 Y HN -0.084 nan 8.280 nan 0.000 0.536 284 S N 1.013 116.857 115.700 0.240 0.000 2.503 284 S HA 0.418 4.826 4.470 -0.104 0.000 0.217 284 S C 0.492 174.928 174.600 -0.273 0.000 0.999 284 S CA 0.419 58.660 58.200 0.068 0.000 0.914 284 S CB 0.172 63.493 63.200 0.201 0.000 0.782 284 S HN 0.680 nan 8.310 nan 0.000 0.520 285 A N 0.674 123.253 122.820 -0.402 0.000 2.549 285 A HA 0.735 4.992 4.320 -0.104 0.000 0.297 285 A C -1.846 175.573 177.584 -0.274 0.000 1.061 285 A CA -0.522 51.089 52.037 -0.710 0.000 0.690 285 A CB 1.134 19.160 19.000 -1.625 0.000 1.287 285 A HN 0.301 nan 8.150 nan 0.000 0.402 286 Y N 1.431 121.516 120.300 -0.360 0.000 2.346 286 Y HA 0.579 5.067 4.550 -0.103 0.000 0.332 286 Y C -1.438 174.487 175.900 0.041 0.000 0.985 286 Y CA -0.624 57.458 58.100 -0.031 0.000 1.112 286 Y CB 1.969 40.514 38.460 0.141 0.000 1.170 286 Y HN 0.528 nan 8.280 nan 0.000 0.447 287 V N 6.971 126.810 119.914 -0.126 0.000 2.376 287 V HA 0.134 4.191 4.120 -0.104 0.000 0.287 287 V C -0.226 175.915 176.094 0.079 0.000 1.015 287 V CA -0.940 61.396 62.300 0.061 0.000 0.834 287 V CB 0.939 32.799 31.823 0.061 0.000 1.001 287 V HN 0.843 nan 8.190 nan 0.000 0.428 288 W N 4.659 126.032 121.300 0.121 0.000 2.034 288 W HA 0.144 4.743 4.660 -0.102 0.000 0.357 288 W C 0.667 177.357 176.519 0.284 0.000 1.326 288 W CA -0.205 57.269 57.345 0.214 0.000 1.318 288 W CB 0.764 30.387 29.460 0.272 0.000 1.193 288 W HN 0.684 nan 8.180 nan 0.000 0.620 289 W N 1.811 122.949 121.300 -0.269 0.000 1.663 289 W HA 0.067 4.664 4.660 -0.105 0.000 0.571 289 W C -0.340 176.274 176.519 0.158 0.000 2.004 289 W CA -0.466 56.792 57.345 -0.145 0.000 2.260 289 W CB -0.710 28.608 29.460 -0.236 0.000 2.488 289 W HN 0.190 nan 8.180 nan 0.000 0.814 290 Y N 2.156 122.162 120.300 -0.489 0.000 2.805 290 Y HA -0.187 4.299 4.550 -0.105 0.000 0.331 290 Y C 1.522 177.420 175.900 -0.003 0.000 1.241 290 Y CA -0.054 57.804 58.100 -0.402 0.000 1.546 290 Y CB 0.259 38.363 38.460 -0.593 0.000 1.248 290 Y HN 0.146 nan 8.280 nan 0.000 0.559 291 I N 1.996 122.675 120.570 0.181 0.000 2.179 291 I HA -0.213 3.894 4.170 -0.104 0.000 0.242 291 I C 1.408 177.536 176.117 0.019 0.000 1.088 291 I CA 1.344 62.717 61.300 0.122 0.000 1.357 291 I CB -0.105 37.953 38.000 0.097 0.000 1.051 291 I HN 0.491 nan 8.210 nan 0.000 0.409 292 R N 1.507 121.990 120.500 -0.028 0.000 2.229 292 R HA 0.517 4.794 4.340 -0.104 0.000 0.332 292 R C -0.931 175.289 176.300 -0.134 0.000 0.989 292 R CA -0.360 55.691 56.100 -0.081 0.000 0.842 292 R CB 0.866 31.115 30.300 -0.084 0.000 1.119 292 R HN 0.061 nan 8.270 nan 0.000 0.456 293 R N 0.540 120.949 120.500 -0.152 0.000 2.753 293 R HA 0.035 4.312 4.340 -0.104 0.000 0.272 293 R C 0.564 176.764 176.300 -0.168 0.000 1.034 293 R CA 0.042 56.002 56.100 -0.233 0.000 0.869 293 R CB 1.065 31.078 30.300 -0.479 0.000 1.264 293 R HN 0.648 nan 8.270 nan 0.000 0.481 294 S N 0.527 116.186 115.700 -0.069 0.000 2.440 294 S HA -0.210 4.197 4.470 -0.104 0.000 0.238 294 S C 1.182 175.867 174.600 0.141 0.000 1.010 294 S CA 1.714 59.950 58.200 0.060 0.000 0.972 294 S CB -0.449 62.836 63.200 0.141 0.000 0.774 294 S HN 0.692 nan 8.310 nan 0.000 0.501 295 Y N -0.186 120.195 120.300 0.135 0.000 2.584 295 Y HA 0.756 5.243 4.550 -0.105 0.000 0.254 295 Y C 0.881 176.966 175.900 0.309 0.000 1.177 295 Y CA -1.165 57.052 58.100 0.195 0.000 1.216 295 Y CB -0.434 38.137 38.460 0.185 0.000 1.172 295 Y HN 0.209 nan 8.280 nan 0.000 0.529 296 G N 0.689 109.462 108.800 -0.046 0.000 2.531 296 G HA2 0.300 4.198 3.960 -0.104 0.000 0.281 296 G HA3 0.300 4.198 3.960 -0.104 0.000 0.281 296 G C 0.445 175.272 174.900 -0.121 0.000 1.382 296 G CA -0.744 44.380 45.100 0.040 0.000 1.045 296 G HN 0.281 nan 8.290 nan 0.000 0.533 297 L N -1.078 119.996 121.223 -0.248 0.000 2.179 297 L HA 0.235 4.512 4.340 -0.104 0.000 0.208 297 L C 0.582 177.312 176.870 -0.233 0.000 1.096 297 L CA 0.702 55.341 54.840 -0.335 0.000 0.779 297 L CB -0.417 41.415 42.059 -0.378 0.000 0.922 297 L HN 0.083 nan 8.230 nan 0.000 0.443 298 L N -0.106 121.021 121.223 -0.161 0.000 2.329 298 L HA 0.350 4.627 4.340 -0.104 0.000 0.279 298 L C 0.363 177.179 176.870 -0.090 0.000 1.014 298 L CA -0.648 54.115 54.840 -0.128 0.000 0.814 298 L CB 1.758 43.756 42.059 -0.102 0.000 1.257 298 L HN 0.060 nan 8.230 nan 0.000 0.424 299 T N -2.294 112.220 114.554 -0.066 0.000 2.754 299 T HA 0.125 4.412 4.350 -0.104 0.000 0.286 299 T C 0.919 175.595 174.700 -0.041 0.000 0.997 299 T CA -0.731 61.346 62.100 -0.039 0.000 0.982 299 T CB 1.108 69.971 68.868 -0.009 0.000 1.027 299 T HN 0.478 nan 8.240 nan 0.000 0.529 300 E N 0.909 121.091 120.200 -0.029 0.000 2.409 300 E HA -0.093 4.194 4.350 -0.104 0.000 0.198 300 E C 1.384 177.970 176.600 -0.025 0.000 1.024 300 E CA 0.817 57.198 56.400 -0.032 0.000 0.861 300 E CB -0.309 29.377 29.700 -0.023 0.000 0.788 300 E HN 0.803 nan 8.360 nan 0.000 0.521 301 D N -0.863 119.527 120.400 -0.017 0.000 2.349 301 D HA 0.039 4.616 4.640 -0.104 0.000 0.224 301 D C 1.308 177.596 176.300 -0.020 0.000 1.029 301 D CA 0.693 54.685 54.000 -0.013 0.000 0.879 301 D CB -0.101 40.697 40.800 -0.004 0.000 0.906 301 D HN 0.125 nan 8.370 nan 0.000 0.528 302 G N 0.065 108.847 108.800 -0.030 0.000 2.159 302 G HA2 -0.311 3.586 3.960 -0.104 0.000 0.256 302 G HA3 -0.311 3.586 3.960 -0.104 0.000 0.256 302 G C 0.136 175.010 174.900 -0.044 0.000 0.977 302 G CA 0.184 45.262 45.100 -0.037 0.000 0.652 302 G HN 0.460 nan 8.290 nan 0.000 0.531 303 K N 0.271 120.647 120.400 -0.040 0.000 2.144 303 K HA 0.552 4.809 4.320 -0.104 0.000 0.270 303 K C 0.734 177.274 176.600 -0.099 0.000 1.005 303 K CA -0.759 55.501 56.287 -0.045 0.000 0.932 303 K CB 2.053 34.547 32.500 -0.009 0.000 1.021 303 K HN 0.033 nan 8.250 nan 0.000 0.462 304 V N 2.382 122.194 119.914 -0.170 0.000 2.655 304 V HA -0.046 4.011 4.120 -0.104 0.000 0.300 304 V C 0.751 176.661 176.094 -0.306 0.000 1.044 304 V CA -0.038 62.037 62.300 -0.375 0.000 1.095 304 V CB 0.834 32.210 31.823 -0.744 0.000 0.952 304 V HN 0.951 nan 8.190 nan 0.000 0.485 305 S N 4.937 120.477 115.700 -0.266 0.000 2.730 305 S HA 0.418 4.825 4.470 -0.104 0.000 0.284 305 S C 0.902 175.504 174.600 0.003 0.000 1.153 305 S CA -0.777 57.376 58.200 -0.079 0.000 0.995 305 S CB 1.302 64.475 63.200 -0.046 0.000 1.058 305 S HN 0.532 nan 8.310 nan 0.000 0.552 306 K N 1.047 121.563 120.400 0.192 0.000 2.063 306 K HA -0.061 4.196 4.320 -0.104 0.000 0.208 306 K C 2.202 178.947 176.600 0.241 0.000 1.048 306 K CA 1.454 57.947 56.287 0.344 0.000 0.928 306 K CB -0.548 32.218 32.500 0.443 0.000 0.713 306 K HN 0.643 nan 8.250 nan 0.000 0.442 307 R N -0.502 120.042 120.500 0.073 0.000 2.096 307 R HA -0.081 4.196 4.340 -0.104 0.000 0.235 307 R C 2.450 178.636 176.300 -0.191 0.000 1.127 307 R CA 1.298 57.349 56.100 -0.080 0.000 0.968 307 R CB -0.529 29.658 30.300 -0.188 0.000 0.861 307 R HN 0.294 nan 8.270 nan 0.000 0.440 308 G N -0.089 108.569 108.800 -0.236 0.000 2.408 308 G HA2 -0.243 3.655 3.960 -0.104 0.000 0.217 308 G HA3 -0.243 3.655 3.960 -0.104 0.000 0.217 308 G C 1.079 175.834 174.900 -0.242 0.000 1.150 308 G CA 0.443 45.351 45.100 -0.320 0.000 0.776 308 G HN 0.310 nan 8.290 nan 0.000 0.542 309 Y N 0.292 120.568 120.300 -0.040 0.000 2.242 309 Y HA -0.106 4.382 4.550 -0.104 0.000 0.291 309 Y C 3.022 178.936 175.900 0.024 0.000 1.137 309 Y CA 0.546 58.642 58.100 -0.007 0.000 1.181 309 Y CB -0.161 38.310 38.460 0.018 0.000 0.989 309 Y HN 0.042 nan 8.280 nan 0.000 0.527 310 V N -0.107 119.930 119.914 0.205 0.000 2.287 310 V HA -0.384 3.673 4.120 -0.104 0.000 0.248 310 V C 2.337 178.485 176.094 0.091 0.000 1.053 310 V CA 2.127 64.529 62.300 0.171 0.000 1.027 310 V CB -0.643 31.266 31.823 0.144 0.000 0.646 310 V HN 0.442 nan 8.190 nan 0.000 0.447 311 M N 1.466 121.037 119.600 -0.049 0.000 2.108 311 M HA -0.172 4.245 4.480 -0.104 0.000 0.261 311 M C 2.369 178.588 176.300 -0.136 0.000 1.066 311 M CA 2.475 57.690 55.300 -0.142 0.000 1.107 311 M CB -0.693 31.767 32.600 -0.233 0.000 1.356 311 M HN 0.495 nan 8.290 nan 0.000 0.406 312 S N -0.801 114.846 115.700 -0.089 0.000 2.423 312 S HA -0.160 4.248 4.470 -0.104 0.000 0.231 312 S C 1.812 176.409 174.600 -0.005 0.000 1.014 312 S CA 0.897 59.041 58.200 -0.093 0.000 0.965 312 S CB -0.715 62.450 63.200 -0.057 0.000 0.785 312 S HN 0.641 nan 8.310 nan 0.000 0.495 313 Q N -0.070 119.772 119.800 0.070 0.000 2.234 313 Q HA -0.094 4.183 4.340 -0.104 0.000 0.206 313 Q C 1.433 177.380 176.000 -0.089 0.000 0.980 313 Q CA 1.507 57.348 55.803 0.063 0.000 0.869 313 Q CB -0.364 28.343 28.738 -0.053 0.000 0.912 313 Q HN 0.806 nan 8.270 nan 0.000 0.436 314 Y N -0.483 119.707 120.300 -0.184 0.000 2.239 314 Y HA 0.085 4.573 4.550 -0.104 0.000 0.293 314 Y C 2.402 177.997 175.900 -0.509 0.000 1.126 314 Y CA 0.807 58.664 58.100 -0.405 0.000 1.128 314 Y CB -0.470 37.504 38.460 -0.810 0.000 1.066 314 Y HN 0.050 nan 8.280 nan 0.000 0.516 315 A N 0.192 122.714 122.820 -0.498 0.000 1.968 315 A HA -0.111 4.147 4.320 -0.104 0.000 0.217 315 A C 2.101 179.560 177.584 -0.208 0.000 1.169 315 A CA 1.172 52.990 52.037 -0.365 0.000 0.638 315 A CB -0.459 18.363 19.000 -0.297 0.000 0.812 315 A HN 0.354 nan 8.150 nan 0.000 0.446 316 R N -2.045 118.257 120.500 -0.330 0.000 2.148 316 R HA 0.000 4.277 4.340 -0.104 0.000 0.223 316 R C 1.013 176.891 176.300 -0.703 0.000 1.088 316 R CA 1.389 57.139 56.100 -0.584 0.000 0.985 316 R CB -0.178 29.582 30.300 -0.899 0.000 0.880 316 R HN 0.650 nan 8.270 nan 0.000 0.451 317 F N -1.357 118.526 119.950 -0.112 0.000 2.680 317 F HA 0.142 4.606 4.527 -0.105 0.000 0.290 317 F C 0.620 176.392 175.800 -0.047 0.000 1.114 317 F CA -0.278 57.676 58.000 -0.076 0.000 1.333 317 F CB 0.760 39.707 39.000 -0.088 0.000 1.091 317 F HN -0.336 nan 8.300 nan 0.000 0.606 318 V N 3.608 123.566 119.914 0.074 0.000 2.247 318 V HA 0.321 4.378 4.120 -0.104 0.000 0.262 318 V C -0.028 176.121 176.094 0.092 0.000 1.096 318 V CA -0.723 61.579 62.300 0.003 0.000 0.895 318 V CB -0.329 31.353 31.823 -0.236 0.000 1.141 318 V HN 0.026 nan 8.190 nan 0.000 0.478 319 R N 3.880 124.422 120.500 0.070 0.000 2.560 319 R HA 0.429 4.706 4.340 -0.104 0.000 0.270 319 R C -2.549 173.784 176.300 0.055 0.000 1.074 319 R CA -2.767 53.368 56.100 0.058 0.000 1.140 319 R CB 0.003 30.323 30.300 0.033 0.000 1.073 319 R HN 0.249 nan 8.270 nan 0.000 0.527 320 P HA 0.002 nan 4.420 nan 0.000 0.262 320 P C 0.620 177.940 177.300 0.033 0.000 1.182 320 P CA 1.143 64.248 63.100 0.008 0.000 0.761 320 P CB 0.343 32.035 31.700 -0.014 0.000 0.795 321 G N 1.687 110.514 108.800 0.045 0.000 2.213 321 G HA2 -0.155 3.743 3.960 -0.104 0.000 0.226 321 G HA3 -0.155 3.743 3.960 -0.104 0.000 0.226 321 G C 0.460 175.416 174.900 0.093 0.000 0.992 321 G CA -0.047 45.093 45.100 0.067 0.000 0.632 321 G HN 0.838 nan 8.290 nan 0.000 0.511 322 A N 0.238 123.122 122.820 0.107 0.000 2.466 322 A HA 0.632 4.889 4.320 -0.104 0.000 0.238 322 A C 0.413 178.117 177.584 0.200 0.000 1.074 322 A CA 0.470 52.603 52.037 0.160 0.000 0.774 322 A CB 0.271 19.379 19.000 0.180 0.000 1.015 322 A HN 0.947 nan 8.150 nan 0.000 0.498 323 L N 1.913 123.268 121.223 0.220 0.000 2.296 323 L HA 0.430 4.707 4.340 -0.104 0.000 0.286 323 L C 0.826 177.865 176.870 0.282 0.000 1.023 323 L CA -0.499 54.469 54.840 0.215 0.000 0.812 323 L CB 1.397 43.535 42.059 0.132 0.000 1.223 323 L HN 0.864 nan 8.230 nan 0.000 0.421 324 R N 4.199 124.880 120.500 0.301 0.000 2.491 324 R HA 0.471 4.749 4.340 -0.104 0.000 0.283 324 R C -0.556 175.830 176.300 0.142 0.000 1.072 324 R CA -0.131 56.051 56.100 0.137 0.000 1.048 324 R CB 0.565 30.965 30.300 0.167 0.000 0.983 324 R HN 0.656 nan 8.270 nan 0.000 0.450 325 I N -0.399 120.196 120.570 0.041 0.000 3.067 325 I HA 0.367 4.474 4.170 -0.104 0.000 0.312 325 I C -0.666 175.539 176.117 0.146 0.000 1.073 325 I CA -1.356 59.965 61.300 0.035 0.000 1.016 325 I CB 1.801 39.802 38.000 0.002 0.000 1.227 325 I HN 0.578 nan 8.210 nan 0.000 0.456 326 Q N 2.092 121.942 119.800 0.083 0.000 2.289 326 Q HA 0.522 4.800 4.340 -0.104 0.000 0.273 326 Q C -0.957 175.090 176.000 0.079 0.000 1.029 326 Q CA -0.090 55.819 55.803 0.175 0.000 0.896 326 Q CB 0.761 29.531 28.738 0.054 0.000 1.182 326 Q HN 0.868 nan 8.270 nan 0.000 0.385 327 A N 3.500 126.361 122.820 0.068 0.000 2.513 327 A HA 0.340 4.597 4.320 -0.104 0.000 0.296 327 A C -0.606 176.971 177.584 -0.012 0.000 1.052 327 A CA -0.763 51.276 52.037 0.002 0.000 0.714 327 A CB 1.554 20.537 19.000 -0.029 0.000 1.279 327 A HN 0.679 nan 8.150 nan 0.000 0.397 328 T N 2.376 116.913 114.554 -0.029 0.000 2.738 328 T HA -0.012 4.275 4.350 -0.104 0.000 0.277 328 T C 1.229 175.896 174.700 -0.054 0.000 0.981 328 T CA 0.824 62.898 62.100 -0.043 0.000 1.211 328 T CB 0.419 69.251 68.868 -0.059 0.000 0.932 328 T HN 0.701 nan 8.240 nan 0.000 0.522 329 E N 3.504 123.676 120.200 -0.047 0.000 2.158 329 E HA -0.075 4.213 4.350 -0.104 0.000 0.191 329 E C 0.705 177.251 176.600 -0.090 0.000 0.982 329 E CA 0.718 57.098 56.400 -0.035 0.000 0.823 329 E CB 0.226 29.920 29.700 -0.010 0.000 0.766 329 E HN 0.741 nan 8.360 nan 0.000 0.468 330 N N 0.341 118.954 118.700 -0.145 0.000 2.752 330 N HA 0.143 4.820 4.740 -0.104 0.000 0.260 330 N C -2.105 173.288 175.510 -0.194 0.000 1.562 330 N CA -1.082 51.791 53.050 -0.295 0.000 0.788 330 N CB 1.112 39.420 38.487 -0.298 0.000 1.192 330 N HN -0.068 nan 8.380 nan 0.000 0.503 331 P HA -0.127 nan 4.420 nan 0.000 0.221 331 P C -0.239 176.992 177.300 -0.116 0.000 1.150 331 P CA 1.220 64.245 63.100 -0.125 0.000 0.800 331 P CB 0.338 31.964 31.700 -0.124 0.000 0.787 332 Q N -1.743 117.977 119.800 -0.133 0.000 2.630 332 Q HA 0.348 4.625 4.340 -0.104 0.000 0.295 332 Q C -1.180 174.757 176.000 -0.105 0.000 0.944 332 Q CA -0.861 54.881 55.803 -0.101 0.000 0.766 332 Q CB 0.636 29.324 28.738 -0.083 0.000 1.471 332 Q HN -0.158 nan 8.270 nan 0.000 0.416 333 S N 2.092 117.755 115.700 -0.062 0.000 2.544 333 S HA 0.064 4.471 4.470 -0.104 0.000 0.290 333 S C 0.152 174.741 174.600 -0.019 0.000 1.276 333 S CA 0.185 58.364 58.200 -0.035 0.000 1.075 333 S CB -0.354 62.841 63.200 -0.009 0.000 0.849 333 S HN 0.774 nan 8.310 nan 0.000 0.494 334 N N -0.978 117.729 118.700 0.012 0.000 2.741 334 N HA -0.141 4.536 4.740 -0.104 0.000 0.250 334 N C -0.995 174.556 175.510 0.068 0.000 1.115 334 N CA 0.788 53.888 53.050 0.083 0.000 0.724 334 N CB -1.698 36.832 38.487 0.071 0.000 1.090 334 N HN 0.511 nan 8.380 nan 0.000 0.558 335 V N 1.331 121.213 119.914 -0.053 0.000 2.444 335 V HA 0.368 4.426 4.120 -0.104 0.000 0.294 335 V C 0.061 175.978 176.094 -0.294 0.000 1.022 335 V CA -0.621 61.638 62.300 -0.067 0.000 0.850 335 V CB 2.126 33.905 31.823 -0.073 0.000 0.992 335 V HN 0.172 nan 8.190 nan 0.000 0.426 336 H N 5.409 124.490 119.070 0.019 0.000 2.538 336 H HA 0.805 5.298 4.556 -0.104 0.000 0.353 336 H C -0.831 174.519 175.328 0.037 0.000 1.109 336 H CA -0.512 55.547 56.048 0.019 0.000 1.192 336 H CB 2.642 32.417 29.762 0.023 0.000 1.555 336 H HN 0.634 nan 8.280 nan 0.000 0.518 337 L N -0.165 121.124 121.223 0.110 0.000 2.540 337 L HA 0.721 4.998 4.340 -0.104 0.000 0.256 337 L C -0.476 176.435 176.870 0.068 0.000 1.001 337 L CA -0.751 54.144 54.840 0.092 0.000 0.843 337 L CB 2.010 44.090 42.059 0.035 0.000 1.436 337 L HN 0.661 nan 8.230 nan 0.000 0.410 338 T N -1.316 113.290 114.554 0.087 0.000 2.901 338 T HA 1.008 5.296 4.350 -0.104 0.000 0.293 338 T C -0.534 174.110 174.700 -0.092 0.000 1.084 338 T CA -0.241 61.850 62.100 -0.015 0.000 1.008 338 T CB 1.744 70.654 68.868 0.070 0.000 1.170 338 T HN 1.540 nan 8.240 nan 0.000 0.509 339 A N 0.814 123.414 122.820 -0.367 0.000 2.539 339 A HA 0.837 5.094 4.320 -0.104 0.000 0.296 339 A C -2.040 175.196 177.584 -0.581 0.000 1.073 339 A CA -0.994 50.886 52.037 -0.260 0.000 0.700 339 A CB 1.224 20.185 19.000 -0.064 0.000 1.296 339 A HN 0.829 nan 8.150 nan 0.000 0.405 340 Y N 0.196 120.586 120.300 0.150 0.000 2.562 340 Y HA 0.555 5.042 4.550 -0.105 0.000 0.345 340 Y C 0.001 175.986 175.900 0.141 0.000 1.045 340 Y CA -0.891 57.303 58.100 0.156 0.000 1.028 340 Y CB 2.331 40.895 38.460 0.174 0.000 1.297 340 Y HN 0.693 nan 8.280 nan 0.000 0.463 341 K N 1.498 122.061 120.400 0.273 0.000 2.358 341 K HA 0.534 4.791 4.320 -0.104 0.000 0.260 341 K C -1.134 175.581 176.600 0.192 0.000 0.956 341 K CA -0.858 55.548 56.287 0.199 0.000 0.834 341 K CB 1.489 34.068 32.500 0.131 0.000 1.102 341 K HN 0.479 nan 8.250 nan 0.000 0.431 342 N N 1.332 120.134 118.700 0.170 0.000 2.408 342 N HA 0.007 4.684 4.740 -0.104 0.000 0.260 342 N C 1.061 176.632 175.510 0.101 0.000 1.242 342 N CA 0.207 53.338 53.050 0.135 0.000 0.959 342 N CB 1.430 39.992 38.487 0.124 0.000 1.201 342 N HN 0.815 nan 8.380 nan 0.000 0.511 343 T N -2.584 112.020 114.554 0.083 0.000 2.962 343 T HA -0.152 4.135 4.350 -0.104 0.000 0.270 343 T C 0.806 175.540 174.700 0.056 0.000 1.088 343 T CA 1.013 63.152 62.100 0.066 0.000 1.127 343 T CB -0.160 68.742 68.868 0.057 0.000 0.883 343 T HN 0.584 nan 8.240 nan 0.000 0.493 344 D N 0.762 121.197 120.400 0.058 0.000 2.328 344 D HA 0.235 4.812 4.640 -0.104 0.000 0.226 344 D C 1.628 177.958 176.300 0.050 0.000 1.066 344 D CA 0.506 54.535 54.000 0.049 0.000 0.861 344 D CB -0.681 40.147 40.800 0.047 0.000 0.912 344 D HN 0.596 nan 8.370 nan 0.000 0.521 345 G N 0.163 108.998 108.800 0.059 0.000 2.195 345 G HA2 -0.287 3.610 3.960 -0.104 0.000 0.246 345 G HA3 -0.287 3.610 3.960 -0.104 0.000 0.246 345 G C 0.182 175.120 174.900 0.063 0.000 0.984 345 G CA -0.022 45.110 45.100 0.054 0.000 0.633 345 G HN 0.432 nan 8.290 nan 0.000 0.525 346 K N 0.637 121.086 120.400 0.083 0.000 2.322 346 K HA 0.462 4.719 4.320 -0.104 0.000 0.283 346 K C 0.579 177.266 176.600 0.145 0.000 1.042 346 K CA -0.278 56.070 56.287 0.102 0.000 0.958 346 K CB 0.942 33.516 32.500 0.124 0.000 0.984 346 K HN 0.353 nan 8.250 nan 0.000 0.473 347 M N 3.548 123.238 119.600 0.151 0.000 2.211 347 M HA 0.186 4.603 4.480 -0.104 0.000 0.356 347 M C -1.118 175.385 176.300 0.338 0.000 1.216 347 M CA -0.435 55.010 55.300 0.241 0.000 1.134 347 M CB 0.827 33.581 32.600 0.256 0.000 1.564 347 M HN 0.252 nan 8.290 nan 0.000 0.463 348 V N 6.304 126.424 119.914 0.344 0.000 2.709 348 V HA 0.543 4.601 4.120 -0.104 0.000 0.308 348 V C -0.669 175.619 176.094 0.324 0.000 1.062 348 V CA -0.681 61.820 62.300 0.335 0.000 0.901 348 V CB 2.117 34.120 31.823 0.299 0.000 1.003 348 V HN 0.787 nan 8.190 nan 0.000 0.425 349 I N 4.084 124.790 120.570 0.226 0.000 2.436 349 I HA 0.608 4.715 4.170 -0.104 0.000 0.289 349 I C -0.881 175.312 176.117 0.126 0.000 1.010 349 I CA -0.867 60.526 61.300 0.155 0.000 1.098 349 I CB 2.153 40.163 38.000 0.016 0.000 1.266 349 I HN 0.266 nan 8.210 nan 0.000 0.434 350 V N 5.079 125.056 119.914 0.106 0.000 2.444 350 V HA 0.800 4.857 4.120 -0.104 0.000 0.294 350 V C -0.079 176.028 176.094 0.021 0.000 1.022 350 V CA -0.488 61.773 62.300 -0.066 0.000 0.850 350 V CB 1.504 33.091 31.823 -0.392 0.000 0.992 350 V HN 0.830 nan 8.190 nan 0.000 0.426 351 A N 4.434 127.266 122.820 0.019 0.000 2.371 351 A HA 0.902 5.159 4.320 -0.104 0.000 0.311 351 A C -0.979 176.657 177.584 0.087 0.000 1.068 351 A CA -0.602 51.484 52.037 0.082 0.000 0.744 351 A CB 1.923 20.990 19.000 0.112 0.000 1.239 351 A HN 0.661 nan 8.150 nan 0.000 0.435 352 V N 2.717 122.710 119.914 0.131 0.000 2.384 352 V HA 0.377 4.434 4.120 -0.104 0.000 0.287 352 V C -0.323 175.853 176.094 0.136 0.000 1.020 352 V CA -0.709 61.676 62.300 0.141 0.000 0.850 352 V CB 1.409 33.326 31.823 0.157 0.000 0.987 352 V HN 0.852 nan 8.190 nan 0.000 0.436 353 N N 2.973 121.749 118.700 0.127 0.000 2.511 353 N HA 0.263 4.941 4.740 -0.104 0.000 0.249 353 N C 0.623 176.205 175.510 0.120 0.000 0.971 353 N CA -0.243 52.876 53.050 0.116 0.000 0.938 353 N CB 1.626 40.180 38.487 0.112 0.000 1.131 353 N HN 0.730 nan 8.380 nan 0.000 0.505 354 T N -0.829 113.788 114.554 0.106 0.000 3.186 354 T HA 0.274 4.561 4.350 -0.104 0.000 0.257 354 T C 0.251 174.999 174.700 0.080 0.000 1.029 354 T CA -0.513 61.638 62.100 0.086 0.000 0.916 354 T CB -0.429 68.476 68.868 0.062 0.000 1.041 354 T HN 0.247 nan 8.240 nan 0.000 0.562 355 N N 2.359 121.108 118.700 0.082 0.000 2.530 355 N HA 0.122 4.800 4.740 -0.104 0.000 0.277 355 N C -0.532 175.028 175.510 0.084 0.000 1.168 355 N CA -0.286 52.808 53.050 0.073 0.000 0.979 355 N CB 1.171 39.697 38.487 0.065 0.000 1.141 355 N HN 0.165 nan 8.380 nan 0.000 0.459 356 D N 0.628 121.072 120.400 0.073 0.000 3.038 356 D HA 0.087 4.664 4.640 -0.104 0.000 0.243 356 D C -0.624 175.713 176.300 0.063 0.000 1.245 356 D CA -0.068 53.976 54.000 0.073 0.000 0.871 356 D CB -0.423 40.416 40.800 0.064 0.000 1.089 356 D HN 0.493 nan 8.370 nan 0.000 0.464 357 S N -1.020 114.723 115.700 0.072 0.000 2.547 357 S HA 0.296 4.704 4.470 -0.104 0.000 0.270 357 S C -0.799 173.861 174.600 0.100 0.000 1.150 357 S CA -1.166 57.077 58.200 0.072 0.000 0.850 357 S CB 1.598 64.838 63.200 0.068 0.000 1.118 357 S HN -0.044 nan 8.310 nan 0.000 0.461 358 D N 1.923 122.391 120.400 0.114 0.000 2.414 358 D HA 0.199 4.776 4.640 -0.104 0.000 0.242 358 D C -0.338 176.137 176.300 0.292 0.000 1.129 358 D CA 0.379 54.499 54.000 0.201 0.000 0.885 358 D CB 0.507 41.400 40.800 0.155 0.000 1.198 358 D HN 0.398 nan 8.370 nan 0.000 0.437 359 Q N 1.531 121.513 119.800 0.304 0.000 2.337 359 Q HA 0.327 4.605 4.340 -0.104 0.000 0.270 359 Q C -0.414 175.556 176.000 -0.050 0.000 1.043 359 Q CA -0.500 55.383 55.803 0.134 0.000 0.794 359 Q CB 2.938 31.711 28.738 0.058 0.000 1.281 359 Q HN 0.501 nan 8.270 nan 0.000 0.446 360 M N 3.835 123.182 119.600 -0.421 0.000 2.318 360 M HA 0.505 4.922 4.480 -0.104 0.000 0.347 360 M C -1.565 174.424 176.300 -0.517 0.000 1.175 360 M CA -0.504 54.230 55.300 -0.943 0.000 1.075 360 M CB 0.799 32.511 32.600 -1.479 0.000 1.614 360 M HN 0.561 nan 8.290 nan 0.000 0.456 361 L N 3.199 124.124 121.223 -0.496 0.000 2.346 361 L HA 0.477 4.754 4.340 -0.104 0.000 0.276 361 L C -0.505 176.154 176.870 -0.351 0.000 1.006 361 L CA -0.686 53.943 54.840 -0.352 0.000 0.817 361 L CB 2.272 44.145 42.059 -0.310 0.000 1.272 361 L HN 0.699 nan 8.230 nan 0.000 0.421 362 S N 4.069 119.611 115.700 -0.263 0.000 2.474 362 S HA 0.520 4.927 4.470 -0.104 0.000 0.320 362 S C -0.194 174.298 174.600 -0.181 0.000 1.067 362 S CA -0.571 57.502 58.200 -0.212 0.000 1.127 362 S CB 0.376 63.476 63.200 -0.167 0.000 0.971 362 S HN 0.335 nan 8.310 nan 0.000 0.472 363 L N 3.588 124.697 121.223 -0.191 0.000 2.349 363 L HA 0.444 4.721 4.340 -0.104 0.000 0.275 363 L C -0.197 176.617 176.870 -0.093 0.000 1.115 363 L CA -0.533 54.209 54.840 -0.165 0.000 0.820 363 L CB 0.394 42.325 42.059 -0.213 0.000 1.135 363 L HN 0.445 nan 8.230 nan 0.000 0.445 364 N N 3.923 122.580 118.700 -0.070 0.000 2.540 364 N HA 0.513 5.191 4.740 -0.104 0.000 0.275 364 N C -1.021 174.478 175.510 -0.019 0.000 1.053 364 N CA -0.267 52.760 53.050 -0.039 0.000 0.876 364 N CB 1.587 40.050 38.487 -0.041 0.000 1.284 364 N HN 0.400 nan 8.380 nan 0.000 0.518 365 I N 0.820 121.393 120.570 0.005 0.000 2.377 365 I HA 0.417 4.525 4.170 -0.104 0.000 0.293 365 I C 0.017 176.144 176.117 0.016 0.000 0.987 365 I CA -0.464 60.851 61.300 0.025 0.000 1.185 365 I CB 1.442 39.486 38.000 0.074 0.000 1.341 365 I HN 0.251 nan 8.210 nan 0.000 0.455 366 S N 4.506 120.213 115.700 0.012 0.000 2.532 366 S HA 0.385 4.792 4.470 -0.104 0.000 0.301 366 S C 0.193 174.798 174.600 0.008 0.000 1.083 366 S CA -0.518 57.685 58.200 0.005 0.000 1.025 366 S CB 1.305 64.503 63.200 -0.002 0.000 1.056 366 S HN 0.751 nan 8.310 nan 0.000 0.494 367 N N 0.137 118.840 118.700 0.004 0.000 2.747 367 N HA -0.171 4.506 4.740 -0.104 0.000 0.249 367 N C -0.550 174.966 175.510 0.009 0.000 1.107 367 N CA 1.026 54.078 53.050 0.003 0.000 0.707 367 N CB -1.260 37.226 38.487 -0.001 0.000 1.054 367 N HN 0.737 nan 8.380 nan 0.000 0.555 368 A N -0.162 122.665 122.820 0.012 0.000 2.485 368 A HA 0.782 5.040 4.320 -0.104 0.000 0.292 368 A C -0.370 177.214 177.584 0.001 0.000 1.147 368 A CA -0.662 51.383 52.037 0.014 0.000 0.750 368 A CB 1.076 20.094 19.000 0.031 0.000 1.331 368 A HN 0.168 nan 8.150 nan 0.000 0.419 369 N N -0.243 118.452 118.700 -0.008 0.000 2.904 369 N HA 0.480 5.157 4.740 -0.104 0.000 0.257 369 N C -1.478 174.002 175.510 -0.050 0.000 1.363 369 N CA 0.010 53.047 53.050 -0.022 0.000 0.856 369 N CB 1.585 40.063 38.487 -0.014 0.000 1.166 369 N HN 0.326 nan 8.380 nan 0.000 0.499 370 V N 0.630 120.498 119.914 -0.076 0.000 2.540 370 V HA 0.426 4.483 4.120 -0.104 0.000 0.302 370 V C 0.853 176.851 176.094 -0.160 0.000 1.035 370 V CA -0.523 61.676 62.300 -0.168 0.000 0.873 370 V CB 1.822 33.482 31.823 -0.270 0.000 0.992 370 V HN 0.640 nan 8.190 nan 0.000 0.428 371 T N 0.265 114.715 114.554 -0.173 0.000 3.003 371 T HA 0.322 4.609 4.350 -0.104 0.000 0.261 371 T C 0.132 174.756 174.700 -0.127 0.000 1.003 371 T CA -0.140 61.892 62.100 -0.114 0.000 0.917 371 T CB 0.075 68.905 68.868 -0.064 0.000 1.084 371 T HN 0.702 nan 8.240 nan 0.000 0.522 372 K N 0.026 120.287 120.400 -0.231 0.000 2.587 372 K HA 0.586 4.844 4.320 -0.104 0.000 0.276 372 K C -2.202 174.220 176.600 -0.298 0.000 0.956 372 K CA -1.022 55.180 56.287 -0.142 0.000 0.857 372 K CB 0.946 33.430 32.500 -0.027 0.000 1.431 372 K HN 0.006 nan 8.250 nan 0.000 0.420 373 F N 1.152 121.143 119.950 0.069 0.000 2.508 373 F HA 0.387 4.851 4.527 -0.105 0.000 0.325 373 F C -0.070 175.823 175.800 0.155 0.000 1.090 373 F CA -0.644 57.430 58.000 0.124 0.000 0.945 373 F CB 2.394 41.469 39.000 0.126 0.000 1.156 373 F HN 0.439 nan 8.300 nan 0.000 0.463 374 E N 2.308 122.724 120.200 0.359 0.000 2.216 374 E HA 0.257 4.545 4.350 -0.104 0.000 0.279 374 E C -0.821 175.815 176.600 0.059 0.000 0.997 374 E CA -0.946 55.596 56.400 0.236 0.000 0.817 374 E CB 2.054 31.925 29.700 0.286 0.000 1.096 374 E HN 0.380 nan 8.360 nan 0.000 0.393 375 K N 3.295 123.542 120.400 -0.255 0.000 2.206 375 K HA 0.315 4.572 4.320 -0.104 0.000 0.264 375 K C -1.666 174.468 176.600 -0.776 0.000 0.967 375 K CA -0.466 55.499 56.287 -0.535 0.000 0.844 375 K CB 0.648 32.916 32.500 -0.387 0.000 1.099 375 K HN 0.445 nan 8.250 nan 0.000 0.441 376 Y N 1.004 121.067 120.300 -0.395 0.000 2.386 376 Y HA 0.304 4.792 4.550 -0.104 0.000 0.334 376 Y C -0.570 175.148 175.900 -0.304 0.000 1.002 376 Y CA -0.729 57.215 58.100 -0.260 0.000 1.068 376 Y CB 2.652 40.978 38.460 -0.223 0.000 1.203 376 Y HN 0.466 nan 8.280 nan 0.000 0.443 377 S N 1.280 116.935 115.700 -0.074 0.000 2.542 377 S HA 0.706 5.114 4.470 -0.104 0.000 0.293 377 S C -0.776 173.769 174.600 -0.092 0.000 1.089 377 S CA -0.867 57.265 58.200 -0.112 0.000 0.961 377 S CB 1.982 65.095 63.200 -0.145 0.000 1.062 377 S HN 0.506 nan 8.310 nan 0.000 0.483 378 T N 2.420 116.931 114.554 -0.073 0.000 2.824 378 T HA 0.780 5.067 4.350 -0.104 0.000 0.282 378 T C -0.232 174.322 174.700 -0.244 0.000 0.993 378 T CA -0.577 61.442 62.100 -0.136 0.000 0.967 378 T CB 1.355 70.239 68.868 0.027 0.000 0.960 378 T HN 0.740 nan 8.240 nan 0.000 0.441 379 S N 1.250 116.557 115.700 -0.655 0.000 2.790 379 S HA 0.747 5.154 4.470 -0.104 0.000 0.292 379 S C 1.468 175.094 174.600 -1.623 0.000 1.197 379 S CA -0.232 57.375 58.200 -0.988 0.000 0.851 379 S CB 0.675 63.620 63.200 -0.426 0.000 1.217 379 S HN 0.637 nan 8.310 nan 0.000 0.526 380 A N 1.017 122.951 122.820 -1.476 0.000 2.024 380 A HA 0.032 4.289 4.320 -0.104 0.000 0.220 380 A C 1.983 179.286 177.584 -0.468 0.000 1.164 380 A CA 2.285 53.787 52.037 -0.892 0.000 0.643 380 A CB -1.189 17.585 19.000 -0.376 0.000 0.806 380 A HN 1.537 nan 8.150 nan 0.000 0.451 381 S N -2.299 113.160 115.700 -0.400 0.000 2.578 381 S HA 0.519 4.926 4.470 -0.104 0.000 0.228 381 S C 0.156 174.608 174.600 -0.246 0.000 1.022 381 S CA -0.509 57.540 58.200 -0.251 0.000 0.967 381 S CB -0.117 62.980 63.200 -0.173 0.000 0.914 381 S HN 0.259 nan 8.310 nan 0.000 0.515 382 L N 2.154 123.191 121.223 -0.309 0.000 2.346 382 L HA 0.598 4.875 4.340 -0.104 0.000 0.274 382 L C -0.960 175.703 176.870 -0.345 0.000 1.007 382 L CA -0.825 53.853 54.840 -0.271 0.000 0.818 382 L CB 1.462 43.389 42.059 -0.220 0.000 1.284 382 L HN 0.050 nan 8.230 nan 0.000 0.424 383 N N 2.092 120.565 118.700 -0.377 0.000 2.626 383 N HA 0.236 4.913 4.740 -0.104 0.000 0.242 383 N C -0.209 175.059 175.510 -0.402 0.000 1.005 383 N CA -0.317 52.360 53.050 -0.623 0.000 0.905 383 N CB 1.974 39.763 38.487 -1.163 0.000 1.128 383 N HN 0.451 nan 8.380 nan 0.000 0.512 384 V N 0.812 120.610 119.914 -0.192 0.000 5.691 384 V HA -0.284 3.774 4.120 -0.104 0.000 0.288 384 V C 0.284 176.437 176.094 0.098 0.000 0.615 384 V CA 1.114 63.419 62.300 0.009 0.000 0.619 384 V CB -1.866 30.000 31.823 0.071 0.000 0.296 384 V HN 0.598 nan 8.190 nan 0.000 0.834 385 E N -0.125 120.104 120.200 0.049 0.000 2.216 385 E HA 0.395 4.683 4.350 -0.104 0.000 0.279 385 E C -0.134 176.534 176.600 0.114 0.000 0.997 385 E CA -0.982 55.470 56.400 0.087 0.000 0.817 385 E CB 1.708 31.386 29.700 -0.036 0.000 1.096 385 E HN 0.431 nan 8.360 nan 0.000 0.393 386 Y N 1.117 121.422 120.300 0.008 0.000 2.620 386 Y HA 0.204 4.691 4.550 -0.105 0.000 0.330 386 Y C 0.971 176.734 175.900 -0.230 0.000 1.186 386 Y CA 0.368 58.311 58.100 -0.263 0.000 1.467 386 Y CB 0.834 39.200 38.460 -0.158 0.000 1.262 386 Y HN 0.588 nan 8.280 nan 0.000 0.550 387 G N 2.741 111.033 108.800 -0.848 0.000 3.596 387 G HA2 0.481 4.378 3.960 -0.104 0.000 0.274 387 G HA3 0.481 4.378 3.960 -0.104 0.000 0.274 387 G C 0.225 174.689 174.900 -0.726 0.000 1.007 387 G CA 0.186 44.915 45.100 -0.620 0.000 0.825 387 G HN 1.359 nan 8.290 nan 0.000 0.508 388 G N -0.471 107.497 108.800 -1.388 0.000 2.525 388 G HA2 0.194 4.091 3.960 -0.104 0.000 0.685 388 G HA3 0.194 4.091 3.960 -0.104 0.000 0.685 388 G C -0.614 174.053 174.900 -0.388 0.000 1.290 388 G CA -0.308 44.326 45.100 -0.775 0.000 0.915 388 G HN 0.720 nan 8.290 nan 0.000 0.548 389 S N -0.726 114.940 115.700 -0.057 0.000 2.568 389 S HA 0.878 5.285 4.470 -0.104 0.000 0.302 389 S C -0.098 174.557 174.600 0.092 0.000 1.082 389 S CA -0.247 58.005 58.200 0.087 0.000 1.009 389 S CB 1.870 65.154 63.200 0.139 0.000 1.069 389 S HN 1.060 nan 8.310 nan 0.000 0.500 390 S N 2.099 117.886 115.700 0.144 0.000 2.532 390 S HA 0.401 4.808 4.470 -0.104 0.000 0.299 390 S C -1.051 173.622 174.600 0.121 0.000 1.105 390 S CA -0.845 57.429 58.200 0.124 0.000 1.018 390 S CB 1.289 64.559 63.200 0.117 0.000 1.021 390 S HN 0.544 nan 8.310 nan 0.000 0.483 391 Q N 1.884 121.730 119.800 0.076 0.000 2.286 391 Q HA 0.348 4.625 4.340 -0.104 0.000 0.257 391 Q C -0.472 175.562 176.000 0.055 0.000 0.941 391 Q CA -0.216 55.617 55.803 0.051 0.000 0.912 391 Q CB 1.100 29.857 28.738 0.032 0.000 1.192 391 Q HN 0.454 nan 8.270 nan 0.000 0.410 392 V N 3.993 123.931 119.914 0.040 0.000 2.383 392 V HA 0.087 4.144 4.120 -0.104 0.000 0.275 392 V C 0.318 176.419 176.094 0.012 0.000 1.036 392 V CA -0.891 61.432 62.300 0.039 0.000 0.889 392 V CB 1.151 32.995 31.823 0.034 0.000 0.985 392 V HN 0.747 nan 8.190 nan 0.000 0.459 393 D N 3.785 124.192 120.400 0.011 0.000 2.393 393 D HA 0.030 4.607 4.640 -0.104 0.000 0.246 393 D C 1.361 177.661 176.300 -0.001 0.000 1.275 393 D CA 0.113 54.115 54.000 0.003 0.000 0.979 393 D CB 0.656 41.457 40.800 0.001 0.000 1.101 393 D HN 0.481 nan 8.370 nan 0.000 0.505 394 S N -1.521 114.177 115.700 -0.003 0.000 2.607 394 S HA -0.031 4.377 4.470 -0.104 0.000 0.224 394 S C 1.129 175.726 174.600 -0.004 0.000 0.969 394 S CA 0.047 58.244 58.200 -0.005 0.000 0.927 394 S CB -0.462 62.735 63.200 -0.005 0.000 0.772 394 S HN 0.331 nan 8.310 nan 0.000 0.533 395 S N 0.606 116.304 115.700 -0.003 0.000 2.597 395 S HA 0.480 4.888 4.470 -0.104 0.000 0.224 395 S C 1.225 175.824 174.600 -0.002 0.000 0.955 395 S CA 0.184 58.382 58.200 -0.004 0.000 0.933 395 S CB 0.045 63.241 63.200 -0.006 0.000 0.788 395 S HN 1.040 nan 8.310 nan 0.000 0.488 396 G N 1.791 110.593 108.800 0.003 0.000 2.147 396 G HA2 -0.249 3.648 3.960 -0.104 0.000 0.244 396 G HA3 -0.249 3.648 3.960 -0.104 0.000 0.244 396 G C -0.230 174.679 174.900 0.015 0.000 1.005 396 G CA -0.051 45.057 45.100 0.014 0.000 0.713 396 G HN 0.451 nan 8.290 nan 0.000 0.515 397 K N 0.058 120.461 120.400 0.005 0.000 2.182 397 K HA 0.822 5.079 4.320 -0.104 0.000 0.262 397 K C 0.174 176.774 176.600 -0.001 0.000 0.957 397 K CA 0.223 56.505 56.287 -0.008 0.000 0.842 397 K CB 2.044 34.532 32.500 -0.021 0.000 1.099 397 K HN 0.827 nan 8.250 nan 0.000 0.438 398 A N 1.493 124.298 122.820 -0.024 0.000 2.574 398 A HA 0.592 4.849 4.320 -0.104 0.000 0.297 398 A C -1.127 176.388 177.584 -0.115 0.000 1.062 398 A CA -0.743 51.275 52.037 -0.031 0.000 0.686 398 A CB 1.687 20.709 19.000 0.037 0.000 1.285 398 A HN 0.526 nan 8.150 nan 0.000 0.403 399 T N 1.635 116.120 114.554 -0.115 0.000 2.771 399 T HA 0.626 4.913 4.350 -0.104 0.000 0.281 399 T C -0.095 174.480 174.700 -0.209 0.000 0.982 399 T CA -0.210 61.771 62.100 -0.198 0.000 0.978 399 T CB 0.926 69.699 68.868 -0.159 0.000 0.930 399 T HN 1.587 nan 8.240 nan 0.000 0.447 400 V N 0.370 120.068 119.914 -0.359 0.000 3.040 400 V HA 0.870 4.928 4.120 -0.104 0.000 0.312 400 V C -1.843 174.079 176.094 -0.287 0.000 1.115 400 V CA -1.372 60.757 62.300 -0.285 0.000 0.998 400 V CB 1.970 33.380 31.823 -0.689 0.000 1.042 400 V HN 0.904 nan 8.190 nan 0.000 0.433 401 W N 1.750 123.062 121.300 0.020 0.000 2.702 401 W HA 0.822 5.419 4.660 -0.105 0.000 0.331 401 W C -0.801 175.781 176.519 0.106 0.000 1.049 401 W CA -0.605 56.763 57.345 0.038 0.000 1.230 401 W CB 2.027 31.490 29.460 0.006 0.000 1.408 401 W HN 0.548 nan 8.180 nan 0.000 0.492 402 L N 4.164 125.579 121.223 0.320 0.000 2.296 402 L HA 0.418 4.695 4.340 -0.104 0.000 0.286 402 L C 0.072 177.051 176.870 0.182 0.000 1.023 402 L CA -1.046 53.921 54.840 0.211 0.000 0.812 402 L CB 0.493 42.642 42.059 0.151 0.000 1.223 402 L HN 0.377 nan 8.230 nan 0.000 0.421 403 N N 2.962 121.724 118.700 0.103 0.000 2.399 403 N HA 0.239 4.917 4.740 -0.104 0.000 0.250 403 N C -2.433 173.125 175.510 0.079 0.000 1.272 403 N CA -1.539 51.547 53.050 0.061 0.000 0.928 403 N CB -0.057 38.428 38.487 -0.003 0.000 1.158 403 N HN 0.288 nan 8.380 nan 0.000 0.463 404 P HA 0.094 nan 4.420 nan 0.000 0.268 404 P C 0.024 177.403 177.300 0.132 0.000 1.205 404 P CA -0.050 63.105 63.100 0.091 0.000 0.771 404 P CB 0.333 32.074 31.700 0.067 0.000 0.858 405 L N -0.043 121.287 121.223 0.177 0.000 3.823 405 L HA -0.241 4.036 4.340 -0.104 0.000 0.525 405 L C 0.100 177.241 176.870 0.452 0.000 1.247 405 L CA 0.518 55.535 54.840 0.295 0.000 0.776 405 L CB -2.166 40.103 42.059 0.350 0.000 1.443 405 L HN 0.572 nan 8.230 nan 0.000 0.831 406 S N -1.475 114.417 115.700 0.320 0.000 2.627 406 S HA 0.876 5.283 4.470 -0.104 0.000 0.283 406 S C -0.551 174.205 174.600 0.259 0.000 1.127 406 S CA -0.940 57.443 58.200 0.304 0.000 0.863 406 S CB 2.939 66.208 63.200 0.115 0.000 1.121 406 S HN 0.025 nan 8.310 nan 0.000 0.479 407 V N 1.871 121.932 119.914 0.244 0.000 2.409 407 V HA 0.664 4.722 4.120 -0.104 0.000 0.291 407 V C -0.437 175.660 176.094 0.005 0.000 1.020 407 V CA -0.284 62.097 62.300 0.134 0.000 0.848 407 V CB 1.311 33.246 31.823 0.187 0.000 0.990 407 V HN 1.065 nan 8.190 nan 0.000 0.430 408 T N 2.931 117.437 114.554 -0.079 0.000 2.861 408 T HA 0.552 4.839 4.350 -0.104 0.000 0.287 408 T C -0.250 174.242 174.700 -0.347 0.000 1.003 408 T CA -0.489 61.468 62.100 -0.238 0.000 0.977 408 T CB 1.821 70.530 68.868 -0.265 0.000 0.996 408 T HN 0.611 nan 8.240 nan 0.000 0.448 409 T N 2.932 117.195 114.554 -0.485 0.000 2.807 409 T HA 0.629 4.916 4.350 -0.104 0.000 0.279 409 T C -0.949 173.375 174.700 -0.627 0.000 0.993 409 T CA -0.471 61.336 62.100 -0.489 0.000 0.970 409 T CB 0.427 68.936 68.868 -0.598 0.000 0.950 409 T HN 0.359 nan 8.240 nan 0.000 0.441 410 F N 1.835 121.692 119.950 -0.155 0.000 2.444 410 F HA 0.645 5.109 4.527 -0.105 0.000 0.342 410 F C 0.118 175.986 175.800 0.114 0.000 1.121 410 F CA -0.982 56.983 58.000 -0.058 0.000 0.997 410 F CB 1.585 40.430 39.000 -0.257 0.000 1.130 410 F HN 0.225 nan 8.300 nan 0.000 0.454 411 V N 3.865 124.015 119.914 0.395 0.000 2.531 411 V HA 0.541 4.598 4.120 -0.104 0.000 0.301 411 V C -0.356 175.955 176.094 0.363 0.000 1.034 411 V CA -0.603 61.906 62.300 0.349 0.000 0.865 411 V CB 1.826 33.783 31.823 0.223 0.000 0.995 411 V HN 0.845 nan 8.190 nan 0.000 0.424 412 S N 6.251 122.072 115.700 0.201 0.000 2.585 412 S HA 0.611 5.018 4.470 -0.104 0.000 0.273 412 S C -0.303 174.284 174.600 -0.022 0.000 1.339 412 S CA -0.432 57.683 58.200 -0.142 0.000 1.028 412 S CB 1.503 64.532 63.200 -0.285 0.000 0.906 412 S HN 0.694 nan 8.310 nan 0.000 0.528 413 K N 0.000 120.361 120.400 -0.066 0.000 2.780 413 K HA 0.000 4.257 4.320 -0.104 0.000 0.191 413 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 413 K CB 0.000 32.517 32.500 0.028 0.000 1.064 413 K HN 0.000 nan 8.250 nan 0.000 0.543