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 1guz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKITVIGAGN VGATTAFRLA EKQLARELVL LDVVEGIPQG KALDMYESGP DATA SEQUENCE VGLFDTKVTG SNDYADTANS DIVIITAGLP RKPGMTREDL LMKNAGIVKE DATA SEQUENCE VTDNIMKHSK NPIIIVVSNP LDIMTHVAWV RSGLPKERVI GMAGVLDAAR DATA SEQUENCE FRSFIAMELG VSMQDINACV LGGHGDAMVP VVKYTTVAGI PISDLLPAET DATA SEQUENCE IDKLVERTRN GGAEIVEHLK QGSAFYAPAS SVVEMVESIV LDRKRVLPCA DATA SEQUENCE VGLEGQYGID KTFVGVPVKL GRNGVEQIYE INLDQADLDL LQKSAKIVDE DATA SEQUENCE NCKML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 5.341 125.751 120.400 0.018 0.000 2.376 2 K HA 0.849 5.169 4.320 -0.000 0.000 0.257 2 K C -1.730 174.880 176.600 0.015 0.000 0.939 2 K CA -0.520 55.776 56.287 0.015 0.000 0.809 2 K CB 1.252 33.761 32.500 0.015 0.000 1.121 2 K HN 0.838 nan 8.250 nan 0.000 0.425 3 I N 2.871 123.448 120.570 0.011 0.000 2.465 3 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 3 I C -0.580 175.540 176.117 0.004 0.000 1.014 3 I CA -0.824 60.482 61.300 0.011 0.000 1.093 3 I CB 2.466 40.471 38.000 0.008 0.000 1.267 3 I HN 0.566 nan 8.210 nan 0.000 0.431 4 T N 5.182 119.740 114.554 0.006 0.000 2.797 4 T HA 0.489 4.839 4.350 -0.000 0.000 0.279 4 T C -0.405 174.293 174.700 -0.004 0.000 0.991 4 T CA -0.488 61.606 62.100 -0.009 0.000 0.979 4 T CB 1.946 70.807 68.868 -0.012 0.000 0.943 4 T HN 0.178 nan 8.240 nan 0.000 0.444 5 V N 5.081 124.985 119.914 -0.017 0.000 2.350 5 V HA 0.357 4.477 4.120 -0.000 0.000 0.285 5 V C -0.248 175.831 176.094 -0.026 0.000 1.014 5 V CA -0.918 61.377 62.300 -0.008 0.000 0.831 5 V CB 1.078 32.900 31.823 -0.002 0.000 1.000 5 V HN 0.749 nan 8.190 nan 0.000 0.433 6 I N 4.371 124.934 120.570 -0.011 0.000 2.352 6 I HA 0.608 4.778 4.170 -0.000 0.000 0.290 6 I C 0.866 176.979 176.117 -0.007 0.000 1.036 6 I CA 0.432 61.722 61.300 -0.017 0.000 1.336 6 I CB 0.395 38.416 38.000 0.034 0.000 1.407 6 I HN 0.873 nan 8.210 nan 0.000 0.497 7 G N 4.806 113.592 108.800 -0.024 0.000 3.434 7 G HA2 0.129 4.088 3.960 -0.000 0.000 0.686 7 G HA3 0.129 4.088 3.960 -0.000 0.000 0.686 7 G C -0.123 174.756 174.900 -0.035 0.000 1.099 7 G CA -0.335 44.752 45.100 -0.021 0.000 0.931 7 G HN 0.965 nan 8.290 nan 0.000 0.520 8 A N 1.752 124.545 122.820 -0.045 0.000 2.577 8 A HA 0.756 5.075 4.320 -0.000 0.000 0.280 8 A C 1.503 179.040 177.584 -0.079 0.000 1.331 8 A CA 1.209 53.213 52.037 -0.055 0.000 0.935 8 A CB -0.179 18.790 19.000 -0.051 0.000 1.082 8 A HN 2.058 nan 8.150 nan 0.000 0.525 9 G N -0.526 108.221 108.800 -0.087 0.000 2.494 9 G HA2 0.197 4.157 3.960 -0.000 0.000 0.270 9 G HA3 0.197 4.157 3.960 -0.000 0.000 0.270 9 G C 0.732 175.506 174.900 -0.211 0.000 1.423 9 G CA -0.216 44.806 45.100 -0.131 0.000 1.055 9 G HN 0.268 nan 8.290 nan 0.000 0.536 10 N N -0.970 117.530 118.700 -0.333 0.000 2.061 10 N HA -0.162 4.578 4.740 -0.000 0.000 0.193 10 N C 2.347 177.621 175.510 -0.393 0.000 1.030 10 N CA 1.462 54.120 53.050 -0.654 0.000 0.856 10 N CB -0.459 37.382 38.487 -1.077 0.000 1.023 10 N HN 0.170 nan 8.380 nan 0.000 0.424 11 V N 0.709 120.532 119.914 -0.151 0.000 2.379 11 V HA -0.064 4.056 4.120 -0.000 0.000 0.245 11 V C 2.493 178.583 176.094 -0.007 0.000 1.044 11 V CA 1.875 64.171 62.300 -0.006 0.000 1.036 11 V CB -1.112 30.734 31.823 0.037 0.000 0.664 11 V HN 0.327 nan 8.190 nan 0.000 0.453 12 G N -0.224 108.556 108.800 -0.032 0.000 2.404 12 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 12 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 12 G C 1.761 176.656 174.900 -0.008 0.000 1.174 12 G CA 1.045 46.136 45.100 -0.014 0.000 0.780 12 G HN 0.581 nan 8.290 nan 0.000 0.537 13 A N 0.263 123.058 122.820 -0.040 0.000 1.898 13 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 13 A C 2.520 180.130 177.584 0.044 0.000 1.181 13 A CA 2.375 54.401 52.037 -0.019 0.000 0.620 13 A CB -0.953 18.000 19.000 -0.079 0.000 0.819 13 A HN 0.277 nan 8.150 nan 0.000 0.442 14 T N -0.115 114.457 114.554 0.030 0.000 2.759 14 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 14 T C 1.959 176.762 174.700 0.172 0.000 1.042 14 T CA 1.964 64.152 62.100 0.145 0.000 1.140 14 T CB -0.478 68.489 68.868 0.164 0.000 0.864 14 T HN 0.553 nan 8.240 nan 0.000 0.455 15 T N 1.765 116.381 114.554 0.103 0.000 2.777 15 T HA 0.055 4.404 4.350 -0.000 0.000 0.266 15 T C 2.428 177.166 174.700 0.063 0.000 1.040 15 T CA 1.036 63.182 62.100 0.077 0.000 1.141 15 T CB -0.485 68.414 68.868 0.052 0.000 0.868 15 T HN 0.425 nan 8.240 nan 0.000 0.444 16 A N 1.132 123.994 122.820 0.071 0.000 1.902 16 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 16 A C 2.004 179.640 177.584 0.086 0.000 1.181 16 A CA 1.351 53.425 52.037 0.062 0.000 0.623 16 A CB -0.952 18.086 19.000 0.064 0.000 0.818 16 A HN 0.454 nan 8.150 nan 0.000 0.443 17 F N 0.492 120.424 119.950 -0.029 0.000 2.102 17 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 17 F C 2.352 178.087 175.800 -0.109 0.000 1.105 17 F CA 1.862 59.831 58.000 -0.052 0.000 1.239 17 F CB -0.416 38.591 39.000 0.013 0.000 0.991 17 F HN 0.205 nan 8.300 nan 0.000 0.474 18 R N -0.239 120.204 120.500 -0.095 0.000 2.081 18 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 18 R C 2.168 178.326 176.300 -0.236 0.000 1.131 18 R CA 1.535 57.515 56.100 -0.199 0.000 0.960 18 R CB -0.543 29.741 30.300 -0.028 0.000 0.856 18 R HN 0.308 nan 8.270 nan 0.000 0.436 19 L N 0.554 121.686 121.223 -0.151 0.000 2.046 19 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 19 L C 2.429 179.163 176.870 -0.226 0.000 1.077 19 L CA 2.047 56.805 54.840 -0.136 0.000 0.747 19 L CB -0.985 41.035 42.059 -0.065 0.000 0.896 19 L HN 0.264 nan 8.230 nan 0.000 0.432 20 A N -0.905 121.726 122.820 -0.315 0.000 1.865 20 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 20 A C 2.181 179.230 177.584 -0.891 0.000 1.191 20 A CA 1.794 53.536 52.037 -0.492 0.000 0.623 20 A CB -0.574 18.134 19.000 -0.486 0.000 0.826 20 A HN 0.518 nan 8.150 nan 0.000 0.444 21 E N -0.118 119.430 120.200 -1.086 0.000 2.085 21 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 21 E C 1.754 178.122 176.600 -0.386 0.000 0.994 21 E CA 1.386 57.239 56.400 -0.913 0.000 0.801 21 E CB -0.215 29.045 29.700 -0.734 0.000 0.743 21 E HN 0.586 nan 8.360 nan 0.000 0.453 22 K N 0.473 120.699 120.400 -0.291 0.000 2.555 22 K HA -0.051 4.269 4.320 -0.000 0.000 0.193 22 K C 0.145 176.683 176.600 -0.102 0.000 1.032 22 K CA 0.209 56.407 56.287 -0.149 0.000 1.004 22 K CB 0.078 32.508 32.500 -0.117 0.000 0.804 22 K HN 0.144 nan 8.250 nan 0.000 0.496 23 Q N -0.264 119.459 119.800 -0.129 0.000 2.461 23 Q HA -0.210 4.130 4.340 -0.000 0.000 0.273 23 Q C 0.492 176.473 176.000 -0.032 0.000 1.163 23 Q CA 0.258 56.032 55.803 -0.049 0.000 0.929 23 Q CB -2.152 26.592 28.738 0.011 0.000 1.334 23 Q HN 0.417 nan 8.270 nan 0.000 0.499 24 L N -0.903 120.289 121.223 -0.051 0.000 2.551 24 L HA 0.119 4.459 4.340 -0.000 0.000 0.228 24 L C 0.892 177.754 176.870 -0.013 0.000 1.153 24 L CA 0.837 55.660 54.840 -0.029 0.000 0.851 24 L CB 0.083 42.121 42.059 -0.035 0.000 0.959 24 L HN 0.411 nan 8.230 nan 0.000 0.451 25 A N -0.633 122.182 122.820 -0.009 0.000 2.589 25 A HA 0.475 4.795 4.320 -0.000 0.000 0.296 25 A C 0.610 178.209 177.584 0.024 0.000 1.062 25 A CA -0.786 51.255 52.037 0.007 0.000 0.686 25 A CB 1.006 20.009 19.000 0.004 0.000 1.282 25 A HN 0.082 nan 8.150 nan 0.000 0.404 26 R N 0.842 121.361 120.500 0.033 0.000 2.161 26 R HA 0.104 4.444 4.340 -0.000 0.000 0.213 26 R C -0.497 175.837 176.300 0.056 0.000 1.055 26 R CA 0.918 57.049 56.100 0.052 0.000 0.996 26 R CB -0.033 30.294 30.300 0.045 0.000 0.901 26 R HN 0.715 nan 8.270 nan 0.000 0.456 27 E N 1.033 121.255 120.200 0.036 0.000 2.210 27 E HA 0.469 4.819 4.350 -0.000 0.000 0.266 27 E C -1.571 175.041 176.600 0.020 0.000 0.883 27 E CA -0.943 55.473 56.400 0.027 0.000 0.761 27 E CB 2.157 31.865 29.700 0.013 0.000 1.156 27 E HN -0.086 nan 8.360 nan 0.000 0.412 28 L N 3.180 124.416 121.223 0.021 0.000 2.441 28 L HA 0.376 4.716 4.340 -0.000 0.000 0.270 28 L C -1.638 175.233 176.870 0.002 0.000 0.973 28 L CA -0.767 54.081 54.840 0.013 0.000 0.842 28 L CB 1.887 43.960 42.059 0.022 0.000 1.239 28 L HN 0.362 nan 8.230 nan 0.000 0.406 29 V N 6.061 125.966 119.914 -0.015 0.000 2.398 29 V HA 0.439 4.559 4.120 -0.000 0.000 0.286 29 V C -0.140 175.927 176.094 -0.044 0.000 1.026 29 V CA -0.547 61.730 62.300 -0.038 0.000 0.868 29 V CB 1.680 33.468 31.823 -0.059 0.000 0.982 29 V HN 0.625 nan 8.190 nan 0.000 0.443 30 L N 6.128 127.323 121.223 -0.045 0.000 2.276 30 L HA 0.612 4.952 4.340 -0.000 0.000 0.286 30 L C -0.746 176.074 176.870 -0.083 0.000 1.024 30 L CA -0.382 54.429 54.840 -0.048 0.000 0.826 30 L CB 1.267 43.313 42.059 -0.021 0.000 1.211 30 L HN 0.597 nan 8.230 nan 0.000 0.422 31 L N 4.836 125.989 121.223 -0.116 0.000 2.342 31 L HA 0.653 4.992 4.340 -0.000 0.000 0.271 31 L C -1.132 175.662 176.870 -0.127 0.000 1.008 31 L CA -0.199 54.540 54.840 -0.169 0.000 0.818 31 L CB 1.814 43.675 42.059 -0.329 0.000 1.296 31 L HN 0.556 nan 8.230 nan 0.000 0.427 32 D N 1.686 122.023 120.400 -0.105 0.000 2.615 32 D HA 0.097 4.737 4.640 -0.000 0.000 0.267 32 D C -0.180 176.102 176.300 -0.030 0.000 1.236 32 D CA -0.446 53.522 54.000 -0.054 0.000 0.839 32 D CB 2.701 43.475 40.800 -0.043 0.000 1.380 32 D HN 0.384 nan 8.370 nan 0.000 0.433 33 V N 1.561 121.476 119.914 0.002 0.000 2.535 33 V HA 0.076 4.196 4.120 -0.000 0.000 0.246 33 V C 0.947 177.045 176.094 0.006 0.000 1.045 33 V CA 0.995 63.309 62.300 0.022 0.000 1.058 33 V CB 0.428 32.272 31.823 0.035 0.000 0.689 33 V HN 0.360 nan 8.190 nan 0.000 0.461 34 V N 2.794 122.705 119.914 -0.005 0.000 2.470 34 V HA 0.232 4.351 4.120 -0.000 0.000 0.276 34 V C 0.396 176.481 176.094 -0.016 0.000 1.040 34 V CA -0.413 61.881 62.300 -0.010 0.000 1.008 34 V CB 0.869 32.683 31.823 -0.014 0.000 0.990 34 V HN 0.609 nan 8.190 nan 0.000 0.477 35 E N 5.372 125.565 120.200 -0.012 0.000 2.392 35 E HA 0.374 4.724 4.350 -0.000 0.000 0.264 35 E C 0.905 177.495 176.600 -0.018 0.000 1.024 35 E CA 1.077 57.468 56.400 -0.015 0.000 0.903 35 E CB 1.171 30.865 29.700 -0.011 0.000 0.963 35 E HN 1.141 nan 8.360 nan 0.000 0.432 36 G N 5.405 114.193 108.800 -0.020 0.000 3.922 36 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.208 36 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.208 36 G C 1.186 176.072 174.900 -0.023 0.000 1.491 36 G CA 0.144 45.233 45.100 -0.020 0.000 1.017 36 G HN 0.491 nan 8.290 nan 0.000 0.603 37 I N 3.507 124.061 120.570 -0.027 0.000 2.087 37 I HA -0.147 4.023 4.170 -0.000 0.000 0.240 37 I C 0.861 176.958 176.117 -0.034 0.000 1.054 37 I CA 2.735 64.015 61.300 -0.033 0.000 1.311 37 I CB -2.497 35.479 38.000 -0.039 0.000 1.024 37 I HN 0.351 nan 8.210 nan 0.000 0.402 38 P HA -0.163 nan 4.420 nan 0.000 0.217 38 P C 1.547 178.830 177.300 -0.027 0.000 1.150 38 P CA 1.562 64.640 63.100 -0.037 0.000 0.832 38 P CB -0.001 31.670 31.700 -0.049 0.000 0.787 39 Q N 0.269 120.052 119.800 -0.027 0.000 2.050 39 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 39 Q C 2.620 178.615 176.000 -0.009 0.000 0.980 39 Q CA 2.162 57.953 55.803 -0.021 0.000 0.840 39 Q CB -1.714 27.011 28.738 -0.022 0.000 0.898 39 Q HN 0.288 nan 8.270 nan 0.000 0.424 40 G N 0.847 109.640 108.800 -0.011 0.000 2.433 40 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 40 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 40 G C 1.239 176.138 174.900 -0.002 0.000 1.186 40 G CA 0.895 45.991 45.100 -0.007 0.000 0.779 40 G HN 0.249 nan 8.290 nan 0.000 0.543 41 K N 0.645 121.037 120.400 -0.013 0.000 2.026 41 K HA 0.010 4.329 4.320 -0.000 0.000 0.208 41 K C 2.967 179.582 176.600 0.024 0.000 1.048 41 K CA 1.036 57.314 56.287 -0.015 0.000 0.929 41 K CB -0.290 32.189 32.500 -0.034 0.000 0.713 41 K HN 0.263 nan 8.250 nan 0.000 0.439 42 A N 1.783 124.624 122.820 0.035 0.000 1.908 42 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 42 A C 2.119 179.777 177.584 0.123 0.000 1.181 42 A CA 1.222 53.303 52.037 0.074 0.000 0.627 42 A CB -0.646 18.375 19.000 0.035 0.000 0.818 42 A HN 0.258 nan 8.150 nan 0.000 0.445 43 L N -0.591 120.684 121.223 0.087 0.000 2.056 43 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 43 L C 2.329 179.288 176.870 0.149 0.000 1.078 43 L CA 2.289 57.202 54.840 0.121 0.000 0.749 43 L CB -0.426 41.673 42.059 0.067 0.000 0.901 43 L HN 0.499 nan 8.230 nan 0.000 0.433 44 D N -0.257 120.196 120.400 0.088 0.000 2.144 44 D HA -0.239 4.401 4.640 -0.000 0.000 0.199 44 D C 2.239 178.602 176.300 0.105 0.000 0.984 44 D CA 1.547 55.583 54.000 0.059 0.000 0.834 44 D CB 0.066 40.863 40.800 -0.004 0.000 0.955 44 D HN 0.248 nan 8.370 nan 0.000 0.465 45 M N -1.153 118.547 119.600 0.166 0.000 2.077 45 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 45 M C 2.018 178.607 176.300 0.481 0.000 1.070 45 M CA 1.147 56.657 55.300 0.350 0.000 1.125 45 M CB -0.470 32.365 32.600 0.391 0.000 1.339 45 M HN 0.092 nan 8.290 nan 0.000 0.409 46 Y N 1.682 122.140 120.300 0.264 0.000 2.128 46 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 46 Y C 1.909 177.863 175.900 0.089 0.000 1.154 46 Y CA 1.852 60.081 58.100 0.215 0.000 1.149 46 Y CB -0.327 38.208 38.460 0.125 0.000 0.976 46 Y HN 0.270 nan 8.280 nan 0.000 0.505 47 E N -0.744 119.505 120.200 0.081 0.000 2.463 47 E HA -0.141 4.209 4.350 -0.000 0.000 0.201 47 E C 1.940 178.492 176.600 -0.080 0.000 1.045 47 E CA 0.933 57.308 56.400 -0.040 0.000 0.872 47 E CB -0.222 29.503 29.700 0.042 0.000 0.797 47 E HN 0.554 nan 8.360 nan 0.000 0.538 48 S N -0.905 114.793 115.700 -0.004 0.000 2.517 48 S HA 0.078 4.547 4.470 -0.000 0.000 0.214 48 S C 2.006 176.464 174.600 -0.236 0.000 0.991 48 S CA 0.210 58.436 58.200 0.042 0.000 0.906 48 S CB 0.376 63.779 63.200 0.339 0.000 0.789 48 S HN 0.248 nan 8.310 nan 0.000 0.513 49 G N 2.963 111.331 108.800 -0.719 0.000 2.475 49 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.220 49 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.220 49 G C -0.714 173.692 174.900 -0.823 0.000 1.125 49 G CA 0.878 45.001 45.100 -1.629 0.000 0.755 49 G HN 0.532 nan 8.290 nan 0.000 0.565 50 P HA 0.002 nan 4.420 nan 0.000 0.218 50 P C 1.860 179.042 177.300 -0.197 0.000 1.149 50 P CA 0.668 63.597 63.100 -0.286 0.000 0.817 50 P CB 0.113 31.689 31.700 -0.206 0.000 0.785 51 V N -0.944 118.869 119.914 -0.167 0.000 2.685 51 V HA 0.066 4.186 4.120 -0.000 0.000 0.244 51 V C 2.420 178.492 176.094 -0.037 0.000 1.054 51 V CA 1.986 64.244 62.300 -0.070 0.000 1.076 51 V CB -1.571 30.243 31.823 -0.016 0.000 0.725 51 V HN 0.098 nan 8.190 nan 0.000 0.467 52 G N -0.408 108.366 108.800 -0.044 0.000 2.598 52 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.215 52 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.215 52 G C 0.842 175.807 174.900 0.108 0.000 1.131 52 G CA 0.158 45.339 45.100 0.135 0.000 0.785 52 G HN 0.488 nan 8.290 nan 0.000 0.539 53 L N -0.951 120.213 121.223 -0.098 0.000 3.512 53 L HA -0.141 4.199 4.340 -0.000 0.000 0.446 53 L C -0.404 176.486 176.870 0.032 0.000 1.290 53 L CA -0.077 54.727 54.840 -0.060 0.000 0.871 53 L CB -2.296 39.766 42.059 0.004 0.000 1.767 53 L HN 0.423 nan 8.230 nan 0.000 0.855 54 F N -3.086 116.830 119.950 -0.056 0.000 2.601 54 F HA 0.664 5.191 4.527 -0.000 0.000 0.309 54 F C 0.375 176.149 175.800 -0.043 0.000 1.089 54 F CA -1.181 56.792 58.000 -0.045 0.000 0.940 54 F CB 0.995 39.964 39.000 -0.053 0.000 1.273 54 F HN -0.134 nan 8.300 nan 0.000 0.450 55 D N 1.098 121.605 120.400 0.178 0.000 2.501 55 D HA 0.056 4.696 4.640 -0.000 0.000 0.224 55 D C -0.154 176.325 176.300 0.298 0.000 1.202 55 D CA 0.166 54.246 54.000 0.134 0.000 0.829 55 D CB 0.753 41.602 40.800 0.082 0.000 1.023 55 D HN 0.585 nan 8.370 nan 0.000 0.499 56 T N 1.778 116.583 114.554 0.418 0.000 2.822 56 T HA -0.036 4.314 4.350 -0.000 0.000 0.288 56 T C 0.724 175.656 174.700 0.387 0.000 0.991 56 T CA 0.398 62.688 62.100 0.317 0.000 1.176 56 T CB 0.749 69.747 68.868 0.216 0.000 0.951 56 T HN -0.097 nan 8.240 nan 0.000 0.526 57 K N 3.278 123.816 120.400 0.230 0.000 2.278 57 K HA 0.267 4.587 4.320 -0.000 0.000 0.289 57 K C -0.539 176.109 176.600 0.080 0.000 1.080 57 K CA -0.294 56.065 56.287 0.120 0.000 0.934 57 K CB 0.378 32.885 32.500 0.012 0.000 1.093 57 K HN 0.327 nan 8.250 nan 0.000 0.459 58 V N 3.595 123.586 119.914 0.128 0.000 2.350 58 V HA 0.213 4.333 4.120 -0.000 0.000 0.276 58 V C 0.263 176.356 176.094 -0.000 0.000 1.028 58 V CA -0.668 61.696 62.300 0.108 0.000 0.860 58 V CB 1.099 33.065 31.823 0.239 0.000 0.990 58 V HN 0.822 nan 8.190 nan 0.000 0.453 59 T N 1.583 116.122 114.554 -0.026 0.000 2.907 59 T HA 0.815 5.165 4.350 -0.000 0.000 0.292 59 T C -0.003 174.674 174.700 -0.038 0.000 1.043 59 T CA -0.556 61.512 62.100 -0.054 0.000 1.003 59 T CB 2.050 70.870 68.868 -0.081 0.000 1.084 59 T HN 0.815 nan 8.240 nan 0.000 0.483 60 G N -0.044 108.731 108.800 -0.040 0.000 2.400 60 G HA2 0.630 4.589 3.960 -0.000 0.000 0.333 60 G HA3 0.630 4.589 3.960 -0.000 0.000 0.333 60 G C -0.890 173.974 174.900 -0.061 0.000 1.143 60 G CA -0.646 44.427 45.100 -0.044 0.000 0.914 60 G HN 0.956 nan 8.290 nan 0.000 0.480 61 S N -0.316 115.336 115.700 -0.078 0.000 2.643 61 S HA 0.531 5.000 4.470 -0.000 0.000 0.270 61 S C -0.668 173.869 174.600 -0.104 0.000 1.166 61 S CA -0.815 57.331 58.200 -0.091 0.000 0.815 61 S CB 1.546 64.679 63.200 -0.112 0.000 1.139 61 S HN 0.445 nan 8.310 nan 0.000 0.472 62 N N 1.421 120.066 118.700 -0.092 0.000 2.167 62 N HA 0.209 4.949 4.740 -0.000 0.000 0.234 62 N C -1.639 173.837 175.510 -0.056 0.000 1.312 62 N CA -0.121 52.885 53.050 -0.073 0.000 0.861 62 N CB 0.865 39.334 38.487 -0.031 0.000 1.217 62 N HN 0.592 nan 8.380 nan 0.000 0.504 63 D N -0.133 120.208 120.400 -0.098 0.000 2.481 63 D HA 0.156 4.796 4.640 -0.000 0.000 0.246 63 D C 0.402 176.616 176.300 -0.143 0.000 1.109 63 D CA -0.544 53.419 54.000 -0.062 0.000 0.845 63 D CB 0.902 41.665 40.800 -0.061 0.000 1.160 63 D HN -0.065 nan 8.370 nan 0.000 0.534 64 Y N 2.195 122.414 120.300 -0.136 0.000 2.569 64 Y HA -0.110 4.440 4.550 -0.000 0.000 0.293 64 Y C 2.290 177.838 175.900 -0.586 0.000 1.144 64 Y CA 1.152 59.135 58.100 -0.196 0.000 1.321 64 Y CB -0.046 38.428 38.460 0.023 0.000 0.982 64 Y HN 0.599 nan 8.280 nan 0.000 0.558 65 A N -0.203 122.292 122.820 -0.542 0.000 1.969 65 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 65 A C 1.899 179.326 177.584 -0.262 0.000 1.169 65 A CA 1.746 53.427 52.037 -0.592 0.000 0.635 65 A CB -0.431 18.403 19.000 -0.277 0.000 0.810 65 A HN 0.312 nan 8.150 nan 0.000 0.445 66 D N -0.314 119.972 120.400 -0.189 0.000 2.309 66 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 66 D C 1.866 178.107 176.300 -0.098 0.000 0.968 66 D CA 1.740 55.667 54.000 -0.121 0.000 0.882 66 D CB -0.288 40.442 40.800 -0.116 0.000 0.918 66 D HN 0.646 nan 8.370 nan 0.000 0.503 67 T N -2.045 112.444 114.554 -0.109 0.000 3.107 67 T HA 0.345 4.695 4.350 -0.000 0.000 0.249 67 T C 0.904 175.620 174.700 0.026 0.000 1.096 67 T CA -0.123 61.952 62.100 -0.041 0.000 1.012 67 T CB 0.022 68.872 68.868 -0.029 0.000 0.977 67 T HN 0.057 nan 8.240 nan 0.000 0.527 68 A N 2.482 125.314 122.820 0.020 0.000 2.584 68 A HA 0.210 4.530 4.320 -0.000 0.000 0.239 68 A C 0.879 178.500 177.584 0.062 0.000 1.043 68 A CA 0.118 52.204 52.037 0.082 0.000 0.756 68 A CB -0.648 18.390 19.000 0.064 0.000 0.963 68 A HN 0.641 nan 8.150 nan 0.000 0.511 69 N N 0.678 119.424 118.700 0.075 0.000 2.740 69 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 69 N C -0.389 175.147 175.510 0.043 0.000 1.062 69 N CA 1.257 54.339 53.050 0.053 0.000 0.704 69 N CB -1.569 36.943 38.487 0.041 0.000 0.968 69 N HN 0.629 nan 8.380 nan 0.000 0.547 70 S N 0.334 116.063 115.700 0.049 0.000 2.548 70 S HA 0.128 4.598 4.470 -0.000 0.000 0.277 70 S C 1.211 175.835 174.600 0.040 0.000 1.315 70 S CA -0.666 57.558 58.200 0.039 0.000 1.050 70 S CB 1.290 64.514 63.200 0.041 0.000 0.918 70 S HN 0.122 nan 8.310 nan 0.000 0.497 71 D N 1.450 121.870 120.400 0.033 0.000 2.234 71 D HA 0.111 4.751 4.640 -0.000 0.000 0.205 71 D C 0.270 176.592 176.300 0.037 0.000 0.962 71 D CA 1.146 55.166 54.000 0.033 0.000 0.855 71 D CB 0.314 41.131 40.800 0.027 0.000 0.951 71 D HN 0.405 nan 8.370 nan 0.000 0.500 72 I N 0.648 121.240 120.570 0.036 0.000 2.656 72 I HA 0.189 4.359 4.170 -0.000 0.000 0.292 72 I C -1.102 175.038 176.117 0.040 0.000 1.144 72 I CA -0.816 60.508 61.300 0.039 0.000 1.038 72 I CB 3.183 41.202 38.000 0.032 0.000 1.244 72 I HN -0.399 nan 8.210 nan 0.000 0.420 73 V N 6.440 126.382 119.914 0.048 0.000 2.483 73 V HA 0.502 4.622 4.120 -0.000 0.000 0.297 73 V C -0.251 175.872 176.094 0.049 0.000 1.027 73 V CA -0.468 61.861 62.300 0.050 0.000 0.855 73 V CB 1.988 33.852 31.823 0.067 0.000 0.995 73 V HN 0.456 nan 8.190 nan 0.000 0.424 74 I N 5.651 126.245 120.570 0.040 0.000 2.330 74 I HA 0.470 4.640 4.170 -0.000 0.000 0.289 74 I C -0.448 175.693 176.117 0.040 0.000 1.001 74 I CA -0.323 61.001 61.300 0.040 0.000 1.193 74 I CB 1.498 39.517 38.000 0.032 0.000 1.345 74 I HN 0.451 nan 8.210 nan 0.000 0.461 75 I N 5.997 126.594 120.570 0.046 0.000 2.307 75 I HA 0.193 4.362 4.170 -0.000 0.000 0.289 75 I C 0.828 176.968 176.117 0.039 0.000 1.021 75 I CA -0.038 61.290 61.300 0.046 0.000 1.224 75 I CB 1.197 39.227 38.000 0.050 0.000 1.376 75 I HN 0.648 nan 8.210 nan 0.000 0.470 76 T N 1.571 116.144 114.554 0.031 0.000 3.231 76 T HA 0.438 4.787 4.350 -0.000 0.000 0.292 76 T C 0.469 175.181 174.700 0.020 0.000 1.001 76 T CA -0.422 61.694 62.100 0.026 0.000 0.920 76 T CB 0.283 69.162 68.868 0.018 0.000 1.140 76 T HN 0.511 nan 8.240 nan 0.000 0.525 77 A N 0.373 123.209 122.820 0.027 0.000 2.425 77 A HA 0.791 5.111 4.320 -0.000 0.000 0.242 77 A C 1.201 178.798 177.584 0.023 0.000 1.077 77 A CA 0.505 52.557 52.037 0.025 0.000 0.781 77 A CB -0.452 18.573 19.000 0.042 0.000 1.020 77 A HN 1.537 nan 8.150 nan 0.000 0.494 78 G N -0.728 108.083 108.800 0.017 0.000 2.217 78 G HA2 0.353 4.313 3.960 -0.000 0.000 0.173 78 G HA3 0.353 4.313 3.960 -0.000 0.000 0.173 78 G C -0.875 174.031 174.900 0.009 0.000 1.324 78 G CA -0.151 44.959 45.100 0.016 0.000 1.225 78 G HN 1.920 nan 8.290 nan 0.000 0.494 79 L N 0.510 121.740 121.223 0.012 0.000 2.902 79 L HA 0.438 4.778 4.340 -0.000 0.000 0.261 79 L C -1.868 175.011 176.870 0.015 0.000 0.928 79 L CA -0.997 53.848 54.840 0.008 0.000 1.024 79 L CB 1.863 43.925 42.059 0.005 0.000 1.629 79 L HN 0.512 nan 8.230 nan 0.000 0.478 80 P HA -0.149 nan 4.420 nan 0.000 0.211 80 P C -0.576 176.737 177.300 0.022 0.000 0.948 80 P CA 1.114 64.228 63.100 0.023 0.000 1.010 80 P CB 0.104 31.818 31.700 0.023 0.000 0.737 81 R N -2.360 118.151 120.500 0.018 0.000 2.429 81 R HA 0.065 4.405 4.340 -0.000 0.000 0.223 81 R C -0.961 175.347 176.300 0.013 0.000 0.980 81 R CA -0.226 55.884 56.100 0.016 0.000 0.776 81 R CB -0.212 30.099 30.300 0.018 0.000 1.451 81 R HN 0.221 nan 8.270 nan 0.000 0.313 82 K N 2.000 122.406 120.400 0.011 0.000 2.586 82 K HA -0.025 4.295 4.320 -0.000 0.000 0.280 82 K C -2.183 174.422 176.600 0.008 0.000 0.972 82 K CA -0.748 55.544 56.287 0.009 0.000 1.040 82 K CB 0.165 32.669 32.500 0.007 0.000 0.870 82 K HN 0.085 nan 8.250 nan 0.000 0.497 83 P HA -0.096 nan 4.420 nan 0.000 0.262 83 P C 0.614 177.917 177.300 0.004 0.000 1.182 83 P CA 0.977 64.080 63.100 0.005 0.000 0.761 83 P CB 0.479 32.181 31.700 0.004 0.000 0.795 84 G N 1.879 110.681 108.800 0.004 0.000 2.194 84 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.236 84 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.236 84 G C 0.302 175.204 174.900 0.005 0.000 0.987 84 G CA -0.361 44.741 45.100 0.003 0.000 0.635 84 G HN 0.454 nan 8.290 nan 0.000 0.520 85 M N 1.477 121.080 119.600 0.006 0.000 2.232 85 M HA 0.343 4.823 4.480 -0.000 0.000 0.321 85 M C 0.706 177.010 176.300 0.008 0.000 1.101 85 M CA 0.728 56.033 55.300 0.007 0.000 1.181 85 M CB 0.532 33.137 32.600 0.009 0.000 1.432 85 M HN 0.166 nan 8.290 nan 0.000 0.457 86 T N 1.674 116.233 114.554 0.008 0.000 2.907 86 T HA 0.235 4.585 4.350 -0.000 0.000 0.284 86 T C 0.982 175.689 174.700 0.011 0.000 1.004 86 T CA -0.636 61.469 62.100 0.009 0.000 1.063 86 T CB 1.568 70.441 68.868 0.007 0.000 0.992 86 T HN 0.661 nan 8.240 nan 0.000 0.483 87 R N 1.439 121.946 120.500 0.012 0.000 2.080 87 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 87 R C 2.184 178.492 176.300 0.014 0.000 1.137 87 R CA 1.957 58.065 56.100 0.015 0.000 0.943 87 R CB -0.120 30.189 30.300 0.014 0.000 0.846 87 R HN 0.823 nan 8.270 nan 0.000 0.431 88 E N -0.053 120.154 120.200 0.012 0.000 2.153 88 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 88 E C 1.521 178.128 176.600 0.011 0.000 0.988 88 E CA 1.332 57.738 56.400 0.011 0.000 0.811 88 E CB -0.098 29.608 29.700 0.009 0.000 0.746 88 E HN 0.379 nan 8.360 nan 0.000 0.466 89 D N 0.402 120.808 120.400 0.010 0.000 2.084 89 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 89 D C 2.186 178.492 176.300 0.011 0.000 0.990 89 D CA 0.828 54.834 54.000 0.010 0.000 0.826 89 D CB -0.002 40.803 40.800 0.009 0.000 0.971 89 D HN 0.241 nan 8.370 nan 0.000 0.453 90 L N 0.788 122.020 121.223 0.014 0.000 2.046 90 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 90 L C 2.409 179.290 176.870 0.017 0.000 1.077 90 L CA 1.097 55.947 54.840 0.016 0.000 0.747 90 L CB -0.687 41.384 42.059 0.020 0.000 0.896 90 L HN 0.073 nan 8.230 nan 0.000 0.432 91 L N -0.827 120.407 121.223 0.018 0.000 2.013 91 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 91 L C 2.327 179.207 176.870 0.017 0.000 1.073 91 L CA 2.076 56.927 54.840 0.019 0.000 0.753 91 L CB -0.572 41.497 42.059 0.018 0.000 0.890 91 L HN 0.267 nan 8.230 nan 0.000 0.432 92 M N -0.606 119.003 119.600 0.014 0.000 2.099 92 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 92 M C 2.170 178.476 176.300 0.010 0.000 1.067 92 M CA 1.510 56.817 55.300 0.011 0.000 1.124 92 M CB -1.380 31.225 32.600 0.009 0.000 1.353 92 M HN 0.203 nan 8.290 nan 0.000 0.410 93 K N 0.745 121.152 120.400 0.010 0.000 1.987 93 K HA -0.153 4.167 4.320 -0.000 0.000 0.216 93 K C 1.734 178.340 176.600 0.011 0.000 1.051 93 K CA 1.523 57.816 56.287 0.009 0.000 0.942 93 K CB -1.117 31.389 32.500 0.010 0.000 0.722 93 K HN 0.320 nan 8.250 nan 0.000 0.444 94 N N 0.975 119.683 118.700 0.014 0.000 2.223 94 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 94 N C 1.673 177.191 175.510 0.012 0.000 1.016 94 N CA 1.289 54.348 53.050 0.015 0.000 0.863 94 N CB -0.399 38.099 38.487 0.020 0.000 0.983 94 N HN 0.281 nan 8.380 nan 0.000 0.429 95 A N 0.400 123.227 122.820 0.012 0.000 1.908 95 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 95 A C 2.376 179.960 177.584 0.001 0.000 1.181 95 A CA 1.903 53.946 52.037 0.009 0.000 0.627 95 A CB -1.181 17.828 19.000 0.015 0.000 0.818 95 A HN 0.354 nan 8.150 nan 0.000 0.445 96 G N 0.112 108.913 108.800 0.001 0.000 2.414 96 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.215 96 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.215 96 G C 1.440 176.338 174.900 -0.004 0.000 1.188 96 G CA 1.058 46.155 45.100 -0.004 0.000 0.783 96 G HN 0.338 nan 8.290 nan 0.000 0.537 97 I N 1.028 121.600 120.570 0.004 0.000 2.091 97 I HA -0.169 4.001 4.170 -0.000 0.000 0.239 97 I C 3.034 179.157 176.117 0.011 0.000 1.061 97 I CA 0.983 62.291 61.300 0.012 0.000 1.317 97 I CB -1.336 36.675 38.000 0.019 0.000 1.031 97 I HN 0.035 nan 8.210 nan 0.000 0.401 98 V N 0.999 120.918 119.914 0.009 0.000 2.392 98 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 98 V C 2.547 178.633 176.094 -0.014 0.000 1.059 98 V CA 1.750 64.052 62.300 0.005 0.000 1.051 98 V CB -0.799 31.023 31.823 -0.001 0.000 0.658 98 V HN 0.425 nan 8.190 nan 0.000 0.455 99 K N -0.310 120.075 120.400 -0.025 0.000 2.025 99 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 99 K C 2.337 178.905 176.600 -0.055 0.000 1.049 99 K CA 1.454 57.714 56.287 -0.045 0.000 0.933 99 K CB -0.298 32.176 32.500 -0.044 0.000 0.714 99 K HN 0.448 nan 8.250 nan 0.000 0.438 100 E N 1.329 121.501 120.200 -0.047 0.000 2.038 100 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 100 E C 2.034 178.571 176.600 -0.104 0.000 1.000 100 E CA 1.443 57.801 56.400 -0.070 0.000 0.803 100 E CB -0.108 29.566 29.700 -0.043 0.000 0.750 100 E HN 0.021 nan 8.360 nan 0.000 0.448 101 V N 1.128 121.020 119.914 -0.036 0.000 2.287 101 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 101 V C 2.603 178.688 176.094 -0.016 0.000 1.053 101 V CA 2.367 64.679 62.300 0.019 0.000 1.027 101 V CB -0.964 30.928 31.823 0.115 0.000 0.646 101 V HN 0.368 nan 8.190 nan 0.000 0.447 102 T N -0.573 113.970 114.554 -0.017 0.000 2.746 102 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 102 T C 1.646 176.306 174.700 -0.066 0.000 1.039 102 T CA 1.673 63.760 62.100 -0.022 0.000 1.142 102 T CB -0.407 68.439 68.868 -0.036 0.000 0.866 102 T HN 0.479 nan 8.240 nan 0.000 0.444 103 D N 1.083 121.420 120.400 -0.105 0.000 2.144 103 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 103 D C 2.194 178.389 176.300 -0.175 0.000 0.984 103 D CA 0.721 54.644 54.000 -0.128 0.000 0.834 103 D CB -0.391 40.333 40.800 -0.127 0.000 0.955 103 D HN 0.252 nan 8.370 nan 0.000 0.465 104 N N 0.954 119.485 118.700 -0.282 0.000 2.142 104 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 104 N C 2.198 177.603 175.510 -0.174 0.000 1.023 104 N CA 0.588 53.356 53.050 -0.470 0.000 0.852 104 N CB -0.121 37.566 38.487 -1.333 0.000 0.998 104 N HN 0.401 nan 8.380 nan 0.000 0.424 105 I N -1.593 118.982 120.570 0.008 0.000 2.394 105 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 105 I C 1.700 177.876 176.117 0.099 0.000 1.136 105 I CA 1.119 62.549 61.300 0.216 0.000 1.425 105 I CB -0.119 38.011 38.000 0.218 0.000 1.079 105 I HN -0.116 nan 8.210 nan 0.000 0.425 106 M N 1.122 120.724 119.600 0.004 0.000 2.476 106 M HA -0.029 4.451 4.480 -0.000 0.000 0.262 106 M C 1.979 178.234 176.300 -0.076 0.000 1.079 106 M CA 1.264 56.549 55.300 -0.025 0.000 1.104 106 M CB -1.035 31.536 32.600 -0.049 0.000 1.409 106 M HN 0.338 nan 8.290 nan 0.000 0.467 107 K N -0.774 119.535 120.400 -0.152 0.000 2.288 107 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 107 K C 1.223 177.542 176.600 -0.469 0.000 1.048 107 K CA 0.834 56.922 56.287 -0.333 0.000 0.956 107 K CB 0.158 32.374 32.500 -0.473 0.000 0.746 107 K HN 0.487 nan 8.250 nan 0.000 0.461 108 H N -1.776 117.314 119.070 0.033 0.000 3.170 108 H HA 0.253 4.808 4.556 -0.000 0.000 0.264 108 H C -0.144 175.210 175.328 0.043 0.000 1.113 108 H CA 0.033 56.109 56.048 0.047 0.000 1.194 108 H CB 1.249 31.061 29.762 0.083 0.000 1.553 108 H HN -0.134 nan 8.280 nan 0.000 0.538 109 S N 1.328 117.101 115.700 0.121 0.000 2.672 109 S HA 0.365 4.835 4.470 -0.000 0.000 0.291 109 S C -0.223 174.405 174.600 0.047 0.000 1.145 109 S CA -0.746 57.506 58.200 0.086 0.000 1.013 109 S CB 2.384 65.643 63.200 0.098 0.000 1.017 109 S HN 0.137 nan 8.310 nan 0.000 0.487 110 K N 1.662 122.083 120.400 0.036 0.000 2.118 110 K HA 0.421 4.741 4.320 -0.000 0.000 0.254 110 K C 0.493 177.111 176.600 0.031 0.000 0.961 110 K CA -0.838 55.462 56.287 0.023 0.000 0.876 110 K CB 0.591 33.099 32.500 0.014 0.000 1.077 110 K HN 0.759 nan 8.250 nan 0.000 0.440 111 N N 0.884 119.602 118.700 0.031 0.000 2.701 111 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 111 N C -2.224 173.313 175.510 0.046 0.000 1.046 111 N CA -0.384 52.690 53.050 0.039 0.000 0.733 111 N CB -0.321 38.187 38.487 0.034 0.000 0.973 111 N HN 0.398 nan 8.380 nan 0.000 0.541 112 P HA 0.320 nan 4.420 nan 0.000 0.297 112 P C -0.202 177.135 177.300 0.062 0.000 1.307 112 P CA -0.522 62.611 63.100 0.054 0.000 0.773 112 P CB 0.959 32.693 31.700 0.057 0.000 1.265 113 I N 0.863 121.469 120.570 0.060 0.000 2.354 113 I HA 0.361 4.530 4.170 -0.000 0.000 0.292 113 I C 0.517 176.677 176.117 0.071 0.000 0.989 113 I CA -0.743 60.598 61.300 0.068 0.000 1.188 113 I CB 0.750 38.784 38.000 0.058 0.000 1.342 113 I HN 0.234 nan 8.210 nan 0.000 0.457 114 I N 7.052 127.674 120.570 0.086 0.000 2.377 114 I HA 0.426 4.596 4.170 -0.000 0.000 0.293 114 I C -0.166 176.000 176.117 0.083 0.000 0.987 114 I CA -0.533 60.816 61.300 0.082 0.000 1.185 114 I CB 1.783 39.836 38.000 0.088 0.000 1.341 114 I HN 0.304 nan 8.210 nan 0.000 0.455 115 I N 6.733 127.345 120.570 0.069 0.000 2.382 115 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 115 I C -0.441 175.712 176.117 0.060 0.000 1.002 115 I CA -0.739 60.601 61.300 0.066 0.000 1.135 115 I CB 1.830 39.864 38.000 0.057 0.000 1.288 115 I HN 0.198 nan 8.210 nan 0.000 0.448 116 V N 7.312 127.263 119.914 0.061 0.000 2.481 116 V HA 0.246 4.366 4.120 -0.000 0.000 0.286 116 V C 0.634 176.761 176.094 0.055 0.000 1.042 116 V CA -0.200 62.130 62.300 0.050 0.000 0.928 116 V CB 1.962 33.805 31.823 0.033 0.000 0.986 116 V HN 0.609 nan 8.190 nan 0.000 0.462 117 V N 1.878 121.824 119.914 0.053 0.000 3.539 117 V HA 0.090 4.210 4.120 -0.000 0.000 0.262 117 V C 0.958 177.089 176.094 0.063 0.000 1.381 117 V CA 0.196 62.534 62.300 0.063 0.000 1.060 117 V CB 0.905 32.763 31.823 0.059 0.000 0.842 117 V HN 0.806 nan 8.190 nan 0.000 0.445 118 S N 1.799 117.529 115.700 0.049 0.000 2.560 118 S HA 0.137 4.607 4.470 -0.000 0.000 0.284 118 S C 0.082 174.713 174.600 0.053 0.000 1.327 118 S CA 0.181 58.408 58.200 0.045 0.000 1.055 118 S CB 0.088 63.308 63.200 0.034 0.000 0.868 118 S HN 0.569 nan 8.310 nan 0.000 0.506 119 N N 2.868 121.602 118.700 0.056 0.000 2.487 119 N HA 0.322 5.062 4.740 -0.000 0.000 0.292 119 N C -2.700 172.838 175.510 0.047 0.000 1.108 119 N CA -1.690 51.400 53.050 0.066 0.000 0.956 119 N CB 0.850 39.383 38.487 0.077 0.000 1.176 119 N HN 0.369 nan 8.380 nan 0.000 0.484 120 P HA -0.003 nan 4.420 nan 0.000 0.276 120 P C 0.631 177.956 177.300 0.041 0.000 1.264 120 P CA -0.226 62.906 63.100 0.053 0.000 0.769 120 P CB 1.104 32.828 31.700 0.040 0.000 0.840 121 L N 4.479 125.732 121.223 0.049 0.000 1.991 121 L HA -0.255 4.085 4.340 -0.000 0.000 0.221 121 L C 1.903 178.781 176.870 0.012 0.000 1.079 121 L CA 2.213 57.069 54.840 0.028 0.000 0.778 121 L CB -0.941 41.125 42.059 0.012 0.000 0.893 121 L HN 0.297 nan 8.230 nan 0.000 0.437 122 D N -0.479 119.924 120.400 0.003 0.000 2.116 122 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 122 D C 2.271 178.594 176.300 0.039 0.000 0.998 122 D CA 2.255 56.280 54.000 0.043 0.000 0.836 122 D CB -0.177 40.643 40.800 0.034 0.000 0.951 122 D HN 0.492 nan 8.370 nan 0.000 0.449 123 I N 0.605 121.191 120.570 0.027 0.000 2.202 123 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 123 I C 2.460 178.595 176.117 0.030 0.000 1.091 123 I CA 0.669 61.992 61.300 0.037 0.000 1.368 123 I CB -0.203 37.816 38.000 0.031 0.000 1.058 123 I HN -0.039 nan 8.210 nan 0.000 0.410 124 M N 0.196 119.800 119.600 0.005 0.000 2.149 124 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 124 M C 2.399 178.653 176.300 -0.076 0.000 1.064 124 M CA 1.860 57.151 55.300 -0.014 0.000 1.102 124 M CB -1.722 30.881 32.600 0.004 0.000 1.369 124 M HN 0.236 nan 8.290 nan 0.000 0.408 125 T N -1.076 113.407 114.554 -0.120 0.000 2.788 125 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 125 T C 1.704 176.028 174.700 -0.626 0.000 1.044 125 T CA 1.770 63.725 62.100 -0.242 0.000 1.139 125 T CB -0.449 68.340 68.868 -0.132 0.000 0.867 125 T HN 0.493 nan 8.240 nan 0.000 0.454 126 H N 1.102 119.706 119.070 -0.776 0.000 2.293 126 H HA -0.011 4.545 4.556 -0.000 0.000 0.300 126 H C 2.073 177.278 175.328 -0.205 0.000 1.082 126 H CA 1.550 57.151 56.048 -0.746 0.000 1.308 126 H CB -0.674 28.935 29.762 -0.254 0.000 1.375 126 H HN 0.085 nan 8.280 nan 0.000 0.495 127 V N 1.133 120.931 119.914 -0.193 0.000 2.252 127 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 127 V C 2.807 178.794 176.094 -0.178 0.000 1.056 127 V CA 2.070 64.272 62.300 -0.163 0.000 1.022 127 V CB -1.473 30.324 31.823 -0.042 0.000 0.641 127 V HN 0.737 nan 8.190 nan 0.000 0.445 128 A N -0.907 121.838 122.820 -0.125 0.000 1.883 128 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 128 A C 1.942 179.493 177.584 -0.055 0.000 1.186 128 A CA 2.256 54.250 52.037 -0.071 0.000 0.624 128 A CB -0.990 17.994 19.000 -0.027 0.000 0.822 128 A HN 0.759 nan 8.150 nan 0.000 0.444 129 W N 1.378 122.526 121.300 -0.253 0.000 2.332 129 W HA -0.267 4.393 4.660 -0.000 0.000 0.321 129 W C 2.285 178.719 176.519 -0.142 0.000 1.219 129 W CA 3.185 60.438 57.345 -0.154 0.000 1.277 129 W CB -0.872 28.518 29.460 -0.116 0.000 1.161 129 W HN 0.356 nan 8.180 nan 0.000 0.476 130 V N 0.620 120.185 119.914 -0.582 0.000 2.332 130 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 130 V C 2.358 178.168 176.094 -0.474 0.000 1.055 130 V CA 2.216 64.063 62.300 -0.754 0.000 1.038 130 V CB -1.038 30.459 31.823 -0.545 0.000 0.651 130 V HN 0.165 nan 8.190 nan 0.000 0.450 131 R N 1.731 122.048 120.500 -0.304 0.000 2.115 131 R HA -0.005 4.335 4.340 -0.000 0.000 0.226 131 R C 2.817 179.008 176.300 -0.182 0.000 1.100 131 R CA 1.654 57.631 56.100 -0.205 0.000 0.980 131 R CB -1.403 28.812 30.300 -0.141 0.000 0.875 131 R HN 0.834 nan 8.270 nan 0.000 0.445 132 S N -0.363 115.235 115.700 -0.172 0.000 2.368 132 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 132 S C 1.674 176.198 174.600 -0.126 0.000 1.030 132 S CA 1.517 59.654 58.200 -0.104 0.000 0.999 132 S CB -0.358 62.827 63.200 -0.025 0.000 0.844 132 S HN 0.507 nan 8.310 nan 0.000 0.459 133 G N 0.678 109.341 108.800 -0.228 0.000 2.179 133 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 133 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 133 G C -0.007 174.837 174.900 -0.094 0.000 0.977 133 G CA 0.458 45.440 45.100 -0.196 0.000 0.641 133 G HN 0.604 nan 8.290 nan 0.000 0.533 134 L N 0.258 121.467 121.223 -0.023 0.000 2.431 134 L HA 0.539 4.879 4.340 -0.000 0.000 0.260 134 L C -1.733 175.295 176.870 0.263 0.000 1.098 134 L CA -2.427 52.474 54.840 0.102 0.000 0.800 134 L CB 0.531 42.666 42.059 0.127 0.000 1.210 134 L HN -0.153 nan 8.230 nan 0.000 0.465 135 P HA 0.027 nan 4.420 nan 0.000 0.269 135 P C -0.127 177.402 177.300 0.380 0.000 1.215 135 P CA -0.340 62.941 63.100 0.301 0.000 0.780 135 P CB 0.435 32.228 31.700 0.154 0.000 0.898 136 K N 1.302 121.868 120.400 0.277 0.000 2.281 136 K HA -0.202 4.118 4.320 -0.000 0.000 0.203 136 K C 0.803 177.369 176.600 -0.058 0.000 1.046 136 K CA 1.635 57.819 56.287 -0.172 0.000 0.938 136 K CB -0.376 31.744 32.500 -0.633 0.000 0.737 136 K HN 0.249 nan 8.250 nan 0.000 0.458 137 E N 0.771 120.975 120.200 0.007 0.000 2.409 137 E HA -0.025 4.325 4.350 -0.000 0.000 0.198 137 E C 1.328 177.963 176.600 0.058 0.000 1.024 137 E CA 0.600 57.006 56.400 0.010 0.000 0.861 137 E CB 0.121 29.828 29.700 0.011 0.000 0.788 137 E HN 0.279 nan 8.360 nan 0.000 0.521 138 R N -0.112 120.455 120.500 0.111 0.000 2.362 138 R HA 0.207 4.547 4.340 -0.000 0.000 0.227 138 R C -0.460 175.930 176.300 0.149 0.000 0.905 138 R CA 0.098 56.270 56.100 0.120 0.000 1.067 138 R CB 1.111 31.485 30.300 0.123 0.000 1.078 138 R HN -0.041 nan 8.270 nan 0.000 0.516 139 V N 3.420 123.450 119.914 0.193 0.000 2.483 139 V HA 0.483 4.603 4.120 -0.000 0.000 0.297 139 V C -0.115 176.117 176.094 0.230 0.000 1.027 139 V CA -0.839 61.597 62.300 0.227 0.000 0.855 139 V CB 1.897 33.931 31.823 0.353 0.000 0.995 139 V HN 0.095 nan 8.190 nan 0.000 0.424 140 I N 1.497 122.172 120.570 0.175 0.000 2.894 140 I HA 0.996 5.166 4.170 -0.000 0.000 0.302 140 I C 0.007 176.203 176.117 0.133 0.000 1.188 140 I CA -0.817 60.581 61.300 0.164 0.000 1.014 140 I CB 2.572 40.633 38.000 0.102 0.000 1.242 140 I HN 0.630 nan 8.210 nan 0.000 0.430 141 G N 4.250 113.130 108.800 0.134 0.000 2.453 141 G HA2 0.603 4.563 3.960 -0.000 0.000 0.323 141 G HA3 0.603 4.563 3.960 -0.000 0.000 0.323 141 G C -0.967 173.978 174.900 0.075 0.000 1.198 141 G CA -0.694 44.463 45.100 0.095 0.000 0.959 141 G HN 0.559 nan 8.290 nan 0.000 0.482 142 M N 2.134 121.776 119.600 0.070 0.000 2.129 142 M HA 0.641 5.120 4.480 -0.000 0.000 0.348 142 M C 0.117 176.471 176.300 0.090 0.000 1.116 142 M CA -0.605 54.739 55.300 0.072 0.000 1.022 142 M CB 1.017 33.660 32.600 0.073 0.000 1.599 142 M HN 0.742 nan 8.290 nan 0.000 0.449 143 A N 4.106 126.977 122.820 0.085 0.000 1.429 143 A HA 0.304 4.624 4.320 -0.000 0.000 0.212 143 A C 1.329 179.006 177.584 0.154 0.000 1.863 143 A CA 0.558 52.673 52.037 0.129 0.000 1.494 143 A CB -1.014 17.902 19.000 -0.140 0.000 1.413 143 A HN 0.759 nan 8.150 nan 0.000 0.338 144 G N 0.469 109.309 108.800 0.066 0.000 2.440 144 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.218 144 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.218 144 G C 1.462 176.409 174.900 0.078 0.000 1.154 144 G CA 1.864 47.007 45.100 0.071 0.000 0.767 144 G HN 0.523 nan 8.290 nan 0.000 0.552 145 V N 0.827 120.778 119.914 0.061 0.000 2.332 145 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 145 V C 2.699 178.823 176.094 0.050 0.000 1.055 145 V CA 1.807 64.134 62.300 0.045 0.000 1.038 145 V CB -0.533 31.312 31.823 0.036 0.000 0.651 145 V HN 0.383 nan 8.190 nan 0.000 0.450 146 L N 0.312 121.577 121.223 0.071 0.000 2.056 146 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 146 L C 2.122 179.021 176.870 0.050 0.000 1.078 146 L CA 2.059 56.932 54.840 0.056 0.000 0.749 146 L CB -0.956 41.147 42.059 0.073 0.000 0.901 146 L HN 0.313 nan 8.230 nan 0.000 0.433 147 D N 0.028 120.490 120.400 0.103 0.000 2.117 147 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 147 D C 2.167 178.535 176.300 0.113 0.000 0.982 147 D CA 1.499 55.562 54.000 0.105 0.000 0.828 147 D CB -0.124 40.773 40.800 0.162 0.000 0.967 147 D HN 0.513 nan 8.370 nan 0.000 0.464 148 A N 1.396 124.283 122.820 0.112 0.000 1.902 148 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 148 A C 2.359 179.968 177.584 0.042 0.000 1.181 148 A CA 2.222 54.325 52.037 0.110 0.000 0.623 148 A CB -0.654 18.381 19.000 0.058 0.000 0.818 148 A HN 0.243 nan 8.150 nan 0.000 0.443 149 A N -0.152 122.666 122.820 -0.002 0.000 1.877 149 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 149 A C 2.278 179.773 177.584 -0.149 0.000 1.186 149 A CA 1.561 53.563 52.037 -0.058 0.000 0.620 149 A CB -0.499 18.475 19.000 -0.044 0.000 0.822 149 A HN 0.551 nan 8.150 nan 0.000 0.443 150 R N -1.911 118.472 120.500 -0.196 0.000 2.073 150 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 150 R C 2.049 177.920 176.300 -0.715 0.000 1.134 150 R CA 1.452 57.229 56.100 -0.538 0.000 0.952 150 R CB -0.660 29.411 30.300 -0.383 0.000 0.850 150 R HN 0.530 nan 8.270 nan 0.000 0.433 151 F N 2.290 122.018 119.950 -0.371 0.000 2.091 151 F HA -0.217 4.309 4.527 -0.000 0.000 0.299 151 F C 2.183 177.904 175.800 -0.131 0.000 1.103 151 F CA 1.635 59.557 58.000 -0.130 0.000 1.228 151 F CB -0.464 38.531 39.000 -0.007 0.000 0.984 151 F HN -0.136 nan 8.300 nan 0.000 0.477 152 R N 0.090 120.573 120.500 -0.029 0.000 2.091 152 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 152 R C 2.579 178.836 176.300 -0.073 0.000 1.136 152 R CA 1.866 57.904 56.100 -0.103 0.000 0.959 152 R CB -0.760 29.477 30.300 -0.104 0.000 0.856 152 R HN 0.444 nan 8.270 nan 0.000 0.437 153 S N 0.058 115.663 115.700 -0.159 0.000 2.402 153 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 153 S C 1.929 176.568 174.600 0.064 0.000 1.021 153 S CA 0.855 58.989 58.200 -0.109 0.000 0.974 153 S CB -0.544 62.538 63.200 -0.196 0.000 0.800 153 S HN 0.314 nan 8.310 nan 0.000 0.484 154 F N 1.421 121.431 119.950 0.101 0.000 2.163 154 F HA 0.137 4.664 4.527 0.000 0.000 0.297 154 F C 2.335 178.194 175.800 0.098 0.000 1.094 154 F CA 0.572 58.636 58.000 0.106 0.000 1.290 154 F CB -0.339 38.750 39.000 0.148 0.000 1.017 154 F HN 0.177 nan 8.300 nan 0.000 0.483 155 I N 0.257 120.995 120.570 0.280 0.000 2.361 155 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 155 I C 2.636 178.804 176.117 0.085 0.000 1.133 155 I CA 0.954 62.341 61.300 0.145 0.000 1.413 155 I CB -0.564 37.448 38.000 0.020 0.000 1.073 155 I HN 0.089 nan 8.210 nan 0.000 0.424 156 A N 0.862 123.724 122.820 0.071 0.000 1.898 156 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 156 A C 2.328 179.948 177.584 0.058 0.000 1.181 156 A CA 1.346 53.409 52.037 0.042 0.000 0.620 156 A CB -0.473 18.540 19.000 0.021 0.000 0.819 156 A HN 0.337 nan 8.150 nan 0.000 0.442 157 M N -1.158 118.499 119.600 0.096 0.000 2.229 157 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 157 M C 2.051 178.392 176.300 0.069 0.000 1.063 157 M CA 1.734 57.086 55.300 0.087 0.000 1.114 157 M CB -0.283 32.392 32.600 0.124 0.000 1.387 157 M HN 0.413 nan 8.290 nan 0.000 0.420 158 E N 1.164 121.414 120.200 0.082 0.000 2.072 158 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 158 E C 1.636 178.261 176.600 0.042 0.000 0.985 158 E CA 1.291 57.728 56.400 0.063 0.000 0.801 158 E CB -0.027 29.721 29.700 0.081 0.000 0.750 158 E HN 0.490 nan 8.360 nan 0.000 0.452 159 L N -1.522 119.724 121.223 0.038 0.000 2.616 159 L HA 0.337 4.677 4.340 -0.000 0.000 0.229 159 L C 0.993 177.874 176.870 0.018 0.000 1.110 159 L CA 0.176 55.030 54.840 0.024 0.000 0.884 159 L CB 0.323 42.392 42.059 0.017 0.000 1.115 159 L HN 0.322 nan 8.230 nan 0.000 0.481 160 G N 1.908 110.721 108.800 0.021 0.000 2.298 160 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.287 160 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.287 160 G C -0.093 174.812 174.900 0.008 0.000 1.075 160 G CA 0.390 45.498 45.100 0.015 0.000 0.960 160 G HN 0.287 nan 8.290 nan 0.000 0.502 161 V N -2.966 116.951 119.914 0.006 0.000 2.962 161 V HA 0.916 5.036 4.120 -0.000 0.000 0.313 161 V C 0.712 176.803 176.094 -0.005 0.000 1.099 161 V CA -0.343 61.956 62.300 -0.002 0.000 0.971 161 V CB 1.611 33.430 31.823 -0.005 0.000 1.028 161 V HN 1.452 nan 8.190 nan 0.000 0.430 162 S N 2.854 118.548 115.700 -0.010 0.000 2.558 162 S HA 0.152 4.622 4.470 -0.000 0.000 0.288 162 S C 0.997 175.585 174.600 -0.021 0.000 1.318 162 S CA 0.103 58.294 58.200 -0.014 0.000 1.056 162 S CB 0.164 63.355 63.200 -0.015 0.000 0.853 162 S HN 0.770 nan 8.310 nan 0.000 0.505 163 M N 3.313 122.898 119.600 -0.024 0.000 2.557 163 M HA -0.061 4.418 4.480 -0.000 0.000 0.259 163 M C 2.173 178.450 176.300 -0.039 0.000 1.086 163 M CA 0.870 56.149 55.300 -0.034 0.000 1.096 163 M CB -0.234 32.344 32.600 -0.038 0.000 1.424 163 M HN 0.822 nan 8.290 nan 0.000 0.488 164 Q N 0.610 120.391 119.800 -0.032 0.000 2.311 164 Q HA -0.119 4.221 4.340 -0.000 0.000 0.203 164 Q C 0.267 176.247 176.000 -0.034 0.000 0.954 164 Q CA 0.860 56.644 55.803 -0.031 0.000 0.885 164 Q CB 0.414 29.137 28.738 -0.025 0.000 0.963 164 Q HN 0.410 nan 8.270 nan 0.000 0.471 165 D N 0.137 120.517 120.400 -0.033 0.000 2.427 165 D HA 0.202 4.842 4.640 -0.000 0.000 0.224 165 D C -0.448 175.826 176.300 -0.043 0.000 1.157 165 D CA 0.219 54.199 54.000 -0.033 0.000 0.828 165 D CB 0.460 41.245 40.800 -0.026 0.000 0.974 165 D HN 0.256 nan 8.370 nan 0.000 0.498 166 I N 0.594 121.131 120.570 -0.056 0.000 2.436 166 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 166 I C -0.257 175.804 176.117 -0.094 0.000 1.010 166 I CA -0.907 60.345 61.300 -0.080 0.000 1.098 166 I CB 1.985 39.929 38.000 -0.092 0.000 1.266 166 I HN -0.303 nan 8.210 nan 0.000 0.434 167 N N 4.503 123.140 118.700 -0.105 0.000 2.392 167 N HA 0.715 5.455 4.740 -0.000 0.000 0.283 167 N C -1.122 174.294 175.510 -0.156 0.000 1.003 167 N CA -0.325 52.666 53.050 -0.100 0.000 0.892 167 N CB 1.683 40.131 38.487 -0.065 0.000 1.193 167 N HN 0.739 nan 8.380 nan 0.000 0.487 168 A N 2.920 125.650 122.820 -0.149 0.000 2.311 168 A HA 0.406 4.726 4.320 -0.000 0.000 0.306 168 A C -0.707 176.866 177.584 -0.019 0.000 1.189 168 A CA -0.705 51.211 52.037 -0.202 0.000 0.791 168 A CB 0.403 19.264 19.000 -0.231 0.000 1.172 168 A HN 0.801 nan 8.150 nan 0.000 0.481 169 C N 3.843 123.169 119.300 0.044 0.000 2.303 169 C HA 0.692 5.152 4.460 -0.000 0.000 0.341 169 C C -0.384 174.703 174.990 0.161 0.000 1.244 169 C CA -0.003 59.081 59.018 0.110 0.000 1.765 169 C CB -0.991 26.860 27.740 0.186 0.000 2.379 169 C HN 0.655 nan 8.230 nan 0.000 0.530 170 V N 8.596 128.586 119.914 0.127 0.000 2.524 170 V HA 0.436 4.556 4.120 -0.000 0.000 0.297 170 V C -0.134 175.994 176.094 0.058 0.000 1.035 170 V CA -0.287 62.087 62.300 0.123 0.000 0.867 170 V CB 1.254 33.167 31.823 0.150 0.000 1.004 170 V HN 0.805 nan 8.190 nan 0.000 0.426 171 L N 3.330 124.568 121.223 0.026 0.000 2.298 171 L HA 0.997 5.337 4.340 -0.000 0.000 0.268 171 L C 1.080 177.919 176.870 -0.053 0.000 1.010 171 L CA -0.177 54.639 54.840 -0.039 0.000 0.812 171 L CB 1.558 43.555 42.059 -0.104 0.000 1.331 171 L HN 0.855 nan 8.230 nan 0.000 0.450 172 G N -0.143 108.603 108.800 -0.090 0.000 2.553 172 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.242 172 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.242 172 G C -0.010 174.833 174.900 -0.095 0.000 1.277 172 G CA -0.264 44.786 45.100 -0.084 0.000 0.910 172 G HN 1.085 nan 8.290 nan 0.000 0.576 173 G N -2.068 106.672 108.800 -0.100 0.000 3.019 173 G HA2 0.637 4.597 3.960 -0.000 0.000 0.152 173 G HA3 0.637 4.597 3.960 -0.000 0.000 0.152 173 G C -0.410 174.388 174.900 -0.169 0.000 1.320 173 G CA 0.110 45.090 45.100 -0.200 0.000 1.013 173 G HN 0.870 nan 8.290 nan 0.000 0.593 174 H N -1.038 118.041 119.070 0.015 0.000 2.615 174 H HA 0.581 5.137 4.556 -0.000 0.000 0.346 174 H C 1.069 176.401 175.328 0.006 0.000 1.200 174 H CA 0.093 56.149 56.048 0.013 0.000 1.264 174 H CB 0.903 30.676 29.762 0.019 0.000 1.699 174 H HN 1.097 nan 8.280 nan 0.000 0.567 175 G N 1.165 110.054 108.800 0.147 0.000 2.574 175 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.286 175 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.286 175 G C 0.706 175.630 174.900 0.041 0.000 1.212 175 G CA 0.527 45.668 45.100 0.068 0.000 0.979 175 G HN 0.633 nan 8.290 nan 0.000 0.557 176 D N 1.074 121.489 120.400 0.025 0.000 2.309 176 D HA 0.114 4.754 4.640 -0.000 0.000 0.212 176 D C 2.508 178.814 176.300 0.010 0.000 0.968 176 D CA 1.464 55.471 54.000 0.012 0.000 0.882 176 D CB -0.388 40.416 40.800 0.007 0.000 0.918 176 D HN 0.758 nan 8.370 nan 0.000 0.503 177 A N 0.271 123.101 122.820 0.016 0.000 2.169 177 A HA 0.045 4.365 4.320 -0.000 0.000 0.212 177 A C 1.262 178.843 177.584 -0.005 0.000 1.153 177 A CA -0.123 51.915 52.037 0.001 0.000 0.756 177 A CB -0.235 18.763 19.000 -0.004 0.000 0.813 177 A HN 0.159 nan 8.150 nan 0.000 0.471 178 M N 1.275 120.884 119.600 0.015 0.000 2.219 178 M HA 0.273 4.753 4.480 -0.000 0.000 0.353 178 M C -1.274 175.029 176.300 0.004 0.000 1.304 178 M CA 0.330 55.641 55.300 0.019 0.000 1.115 178 M CB 0.707 33.339 32.600 0.053 0.000 1.664 178 M HN -0.011 nan 8.290 nan 0.000 0.459 179 V N 8.203 128.118 119.914 0.001 0.000 2.266 179 V HA 0.337 4.457 4.120 -0.000 0.000 0.266 179 V C -2.176 173.939 176.094 0.034 0.000 1.036 179 V CA -1.301 61.001 62.300 0.003 0.000 0.828 179 V CB 0.417 32.227 31.823 -0.021 0.000 1.081 179 V HN 0.717 nan 8.190 nan 0.000 0.449 180 P HA 0.186 nan 4.420 nan 0.000 0.276 180 P C -0.403 176.973 177.300 0.126 0.000 1.243 180 P CA 0.022 63.194 63.100 0.120 0.000 0.768 180 P CB 1.904 33.644 31.700 0.068 0.000 0.856 181 V N 5.608 125.612 119.914 0.151 0.000 2.270 181 V HA -0.001 4.119 4.120 -0.000 0.000 0.263 181 V C 2.057 178.200 176.094 0.081 0.000 1.066 181 V CA -0.228 62.127 62.300 0.092 0.000 0.857 181 V CB 0.490 32.389 31.823 0.128 0.000 1.099 181 V HN 0.475 nan 8.190 nan 0.000 0.476 182 V N 2.538 122.499 119.914 0.078 0.000 2.469 182 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 182 V C 2.226 178.297 176.094 -0.038 0.000 1.064 182 V CA 2.174 64.520 62.300 0.076 0.000 1.066 182 V CB -0.751 31.120 31.823 0.080 0.000 0.667 182 V HN 0.783 nan 8.190 nan 0.000 0.461 183 K N 0.080 120.381 120.400 -0.164 0.000 2.103 183 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 183 K C 1.577 177.982 176.600 -0.325 0.000 1.048 183 K CA 2.167 58.255 56.287 -0.331 0.000 0.930 183 K CB -0.336 31.806 32.500 -0.597 0.000 0.716 183 K HN 0.707 nan 8.250 nan 0.000 0.444 184 Y N 0.186 120.494 120.300 0.014 0.000 2.625 184 Y HA 0.171 4.721 4.550 0.000 0.000 0.285 184 Y C -0.261 175.615 175.900 -0.040 0.000 1.168 184 Y CA -0.790 57.306 58.100 -0.008 0.000 1.250 184 Y CB 1.010 39.471 38.460 0.003 0.000 1.130 184 Y HN -0.167 nan 8.280 nan 0.000 0.526 185 T N 1.503 116.077 114.554 0.033 0.000 2.781 185 T HA 0.292 4.642 4.350 -0.000 0.000 0.305 185 T C 0.300 174.949 174.700 -0.084 0.000 1.001 185 T CA -0.470 61.577 62.100 -0.089 0.000 0.950 185 T CB 0.602 69.351 68.868 -0.198 0.000 0.955 185 T HN 0.290 nan 8.240 nan 0.000 0.471 186 T N -0.281 114.227 114.554 -0.078 0.000 2.926 186 T HA 0.779 5.129 4.350 -0.000 0.000 0.289 186 T C -0.705 173.953 174.700 -0.070 0.000 1.054 186 T CA -0.828 61.239 62.100 -0.055 0.000 1.015 186 T CB 1.555 70.412 68.868 -0.018 0.000 1.167 186 T HN 0.195 nan 8.240 nan 0.000 0.526 187 V N 1.457 121.343 119.914 -0.047 0.000 2.419 187 V HA 0.664 4.784 4.120 -0.000 0.000 0.287 187 V C 0.616 176.694 176.094 -0.027 0.000 1.017 187 V CA -0.172 62.103 62.300 -0.041 0.000 0.844 187 V CB 0.183 31.986 31.823 -0.034 0.000 1.011 187 V HN 1.722 nan 8.190 nan 0.000 0.429 188 A N 3.847 126.651 122.820 -0.027 0.000 2.869 188 A HA 0.056 4.376 4.320 -0.000 0.000 0.280 188 A C 1.798 179.373 177.584 -0.015 0.000 1.458 188 A CA 1.393 53.419 52.037 -0.020 0.000 0.776 188 A CB -1.517 17.474 19.000 -0.015 0.000 1.028 188 A HN 2.583 nan 8.150 nan 0.000 0.547 189 G N -2.548 106.242 108.800 -0.016 0.000 2.225 189 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.254 189 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.254 189 G C 0.041 174.942 174.900 0.000 0.000 0.988 189 G CA 0.339 45.434 45.100 -0.007 0.000 0.625 189 G HN 1.432 nan 8.290 nan 0.000 0.527 190 I N 2.149 122.715 120.570 -0.006 0.000 2.371 190 I HA 0.327 4.496 4.170 -0.000 0.000 0.290 190 I C -2.044 174.069 176.117 -0.007 0.000 1.028 190 I CA -3.123 58.175 61.300 -0.003 0.000 1.345 190 I CB 0.642 38.639 38.000 -0.005 0.000 1.407 190 I HN -0.144 nan 8.210 nan 0.000 0.501 191 P HA 0.121 nan 4.420 nan 0.000 0.268 191 P C 1.349 178.641 177.300 -0.012 0.000 1.204 191 P CA -0.092 63.004 63.100 -0.007 0.000 0.768 191 P CB 0.556 32.253 31.700 -0.006 0.000 0.842 192 I N 0.791 121.349 120.570 -0.021 0.000 2.567 192 I HA -0.216 3.954 4.170 -0.000 0.000 0.257 192 I C 1.466 177.588 176.117 0.008 0.000 1.184 192 I CA 1.710 63.004 61.300 -0.010 0.000 1.451 192 I CB -0.966 37.027 38.000 -0.013 0.000 1.089 192 I HN 0.210 nan 8.210 nan 0.000 0.441 193 S N 0.101 115.804 115.700 0.006 0.000 2.515 193 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 193 S C 1.232 175.835 174.600 0.005 0.000 0.987 193 S CA 0.946 59.152 58.200 0.009 0.000 0.936 193 S CB -0.397 62.804 63.200 0.002 0.000 0.766 193 S HN 0.449 nan 8.310 nan 0.000 0.528 194 D N 1.179 121.580 120.400 0.002 0.000 2.289 194 D HA 0.224 4.864 4.640 -0.000 0.000 0.207 194 D C 1.555 177.858 176.300 0.004 0.000 0.966 194 D CA 0.601 54.602 54.000 0.002 0.000 0.868 194 D CB 0.052 40.852 40.800 0.001 0.000 0.943 194 D HN 0.431 nan 8.370 nan 0.000 0.514 195 L N -1.189 120.038 121.223 0.006 0.000 2.577 195 L HA 0.295 4.635 4.340 -0.000 0.000 0.225 195 L C 0.378 177.256 176.870 0.013 0.000 1.053 195 L CA 0.160 55.005 54.840 0.008 0.000 0.866 195 L CB 0.442 42.504 42.059 0.005 0.000 1.132 195 L HN -0.151 nan 8.230 nan 0.000 0.486 196 L N 0.060 121.294 121.223 0.019 0.000 2.354 196 L HA 0.507 4.847 4.340 -0.000 0.000 0.269 196 L C -2.423 174.462 176.870 0.025 0.000 1.005 196 L CA -1.954 52.902 54.840 0.026 0.000 0.819 196 L CB 1.890 43.973 42.059 0.041 0.000 1.311 196 L HN -0.281 nan 8.230 nan 0.000 0.423 197 P HA 0.065 nan 4.420 nan 0.000 0.269 197 P C 0.174 177.487 177.300 0.023 0.000 1.209 197 P CA -0.100 63.011 63.100 0.018 0.000 0.776 197 P CB 0.939 32.647 31.700 0.014 0.000 0.876 198 A N 2.977 125.807 122.820 0.018 0.000 1.917 198 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 198 A C 1.868 179.463 177.584 0.018 0.000 1.182 198 A CA 1.912 53.960 52.037 0.019 0.000 0.633 198 A CB -1.131 17.876 19.000 0.012 0.000 0.819 198 A HN 0.573 nan 8.150 nan 0.000 0.448 199 E N -0.493 119.714 120.200 0.012 0.000 2.085 199 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 199 E C 2.132 178.738 176.600 0.009 0.000 0.994 199 E CA 1.902 58.306 56.400 0.006 0.000 0.801 199 E CB -0.669 29.033 29.700 0.003 0.000 0.743 199 E HN 0.627 nan 8.360 nan 0.000 0.453 200 T N 0.836 115.401 114.554 0.018 0.000 2.777 200 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 200 T C 1.941 176.667 174.700 0.043 0.000 1.040 200 T CA 1.052 63.166 62.100 0.025 0.000 1.141 200 T CB -0.266 68.621 68.868 0.032 0.000 0.868 200 T HN 0.096 nan 8.240 nan 0.000 0.444 201 I N 1.607 122.213 120.570 0.060 0.000 2.208 201 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 201 I C 2.358 178.509 176.117 0.056 0.000 1.097 201 I CA 1.283 62.643 61.300 0.099 0.000 1.363 201 I CB -0.537 37.524 38.000 0.103 0.000 1.051 201 I HN 0.189 nan 8.210 nan 0.000 0.413 202 D N 1.339 121.751 120.400 0.021 0.000 2.123 202 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 202 D C 2.157 178.434 176.300 -0.037 0.000 0.992 202 D CA 1.351 55.344 54.000 -0.011 0.000 0.833 202 D CB -0.193 40.600 40.800 -0.011 0.000 0.954 202 D HN 0.402 nan 8.370 nan 0.000 0.455 203 K N 0.351 120.733 120.400 -0.030 0.000 2.057 203 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 203 K C 2.414 178.963 176.600 -0.084 0.000 1.049 203 K CA 0.555 56.808 56.287 -0.057 0.000 0.931 203 K CB -0.147 32.324 32.500 -0.049 0.000 0.714 203 K HN 0.188 nan 8.250 nan 0.000 0.440 204 L N 0.661 121.864 121.223 -0.033 0.000 2.093 204 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 204 L C 2.391 179.150 176.870 -0.186 0.000 1.085 204 L CA 0.730 55.569 54.840 -0.001 0.000 0.755 204 L CB -0.523 41.681 42.059 0.243 0.000 0.904 204 L HN -0.043 nan 8.230 nan 0.000 0.435 205 V N -0.388 119.369 119.914 -0.261 0.000 2.358 205 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 205 V C 2.527 178.481 176.094 -0.233 0.000 1.047 205 V CA 1.521 63.579 62.300 -0.403 0.000 1.035 205 V CB -0.383 31.300 31.823 -0.233 0.000 0.658 205 V HN 0.410 nan 8.190 nan 0.000 0.452 206 E N -0.083 120.031 120.200 -0.145 0.000 2.107 206 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 206 E C 2.292 178.835 176.600 -0.096 0.000 0.982 206 E CA 0.769 57.109 56.400 -0.101 0.000 0.809 206 E CB -0.293 29.359 29.700 -0.081 0.000 0.756 206 E HN 0.498 nan 8.360 nan 0.000 0.459 207 R N 0.510 120.928 120.500 -0.135 0.000 2.092 207 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 207 R C 2.028 178.359 176.300 0.052 0.000 1.119 207 R CA 1.567 57.565 56.100 -0.170 0.000 0.970 207 R CB -0.044 29.948 30.300 -0.515 0.000 0.864 207 R HN 0.052 nan 8.270 nan 0.000 0.440 208 T N 0.215 114.830 114.554 0.101 0.000 2.821 208 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 208 T C 1.712 176.436 174.700 0.040 0.000 1.046 208 T CA 1.142 63.327 62.100 0.141 0.000 1.139 208 T CB -0.170 68.617 68.868 -0.135 0.000 0.871 208 T HN 0.300 nan 8.240 nan 0.000 0.454 209 R N 1.291 121.778 120.500 -0.021 0.000 2.083 209 R HA -0.019 4.320 4.340 -0.000 0.000 0.237 209 R C 0.811 177.113 176.300 0.004 0.000 1.137 209 R CA 1.222 57.318 56.100 -0.008 0.000 0.951 209 R CB 0.010 30.293 30.300 -0.028 0.000 0.851 209 R HN 0.249 nan 8.270 nan 0.000 0.434 210 N N -0.336 118.363 118.700 -0.002 0.000 2.380 210 N HA 0.063 4.803 4.740 -0.000 0.000 0.255 210 N C 0.667 176.187 175.510 0.017 0.000 1.158 210 N CA 0.269 53.316 53.050 -0.005 0.000 0.878 210 N CB 1.273 39.747 38.487 -0.020 0.000 1.138 210 N HN 0.301 nan 8.380 nan 0.000 0.509 211 G N 0.566 109.400 108.800 0.057 0.000 2.422 211 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 211 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 211 G C 1.486 176.423 174.900 0.063 0.000 1.146 211 G CA 1.011 46.186 45.100 0.124 0.000 0.769 211 G HN 0.388 nan 8.290 nan 0.000 0.547 212 G N 1.073 109.869 108.800 -0.006 0.000 2.404 212 G HA2 0.063 4.023 3.960 -0.000 0.000 0.215 212 G HA3 0.063 4.023 3.960 -0.000 0.000 0.215 212 G C 2.057 176.959 174.900 0.003 0.000 1.174 212 G CA 1.437 46.526 45.100 -0.019 0.000 0.780 212 G HN 0.630 nan 8.290 nan 0.000 0.537 213 A N 0.658 123.475 122.820 -0.006 0.000 2.024 213 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 213 A C 2.125 179.700 177.584 -0.014 0.000 1.164 213 A CA 2.054 54.085 52.037 -0.010 0.000 0.643 213 A CB -0.400 18.588 19.000 -0.019 0.000 0.806 213 A HN 0.534 nan 8.150 nan 0.000 0.451 214 E N -0.233 119.970 120.200 0.004 0.000 2.072 214 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 214 E C 1.756 178.392 176.600 0.060 0.000 0.985 214 E CA 1.219 57.620 56.400 0.002 0.000 0.801 214 E CB -0.120 29.612 29.700 0.054 0.000 0.750 214 E HN 0.492 nan 8.360 nan 0.000 0.452 215 I N 1.014 121.642 120.570 0.098 0.000 2.163 215 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 215 I C 2.562 178.741 176.117 0.104 0.000 1.081 215 I CA 0.764 62.143 61.300 0.132 0.000 1.353 215 I CB -1.338 36.709 38.000 0.079 0.000 1.054 215 I HN 0.101 nan 8.210 nan 0.000 0.407 216 V N 1.121 121.067 119.914 0.054 0.000 2.317 216 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 216 V C 2.656 178.762 176.094 0.019 0.000 1.065 216 V CA 2.060 64.384 62.300 0.039 0.000 1.049 216 V CB -0.748 31.086 31.823 0.019 0.000 0.651 216 V HN 0.459 nan 8.190 nan 0.000 0.450 217 E N -0.907 119.272 120.200 -0.036 0.000 2.204 217 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 217 E C 2.072 178.604 176.600 -0.112 0.000 0.990 217 E CA 1.295 57.631 56.400 -0.106 0.000 0.821 217 E CB -0.096 29.487 29.700 -0.195 0.000 0.750 217 E HN 0.720 nan 8.360 nan 0.000 0.477 218 H N -0.255 118.826 119.070 0.018 0.000 2.370 218 H HA 0.096 4.652 4.556 -0.000 0.000 0.304 218 H C 2.294 177.639 175.328 0.028 0.000 1.055 218 H CA 0.685 56.745 56.048 0.021 0.000 1.373 218 H CB -0.039 29.736 29.762 0.022 0.000 1.423 218 H HN 0.144 nan 8.280 nan 0.000 0.533 219 L N 0.596 121.920 121.223 0.168 0.000 2.275 219 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 219 L C 1.270 178.191 176.870 0.084 0.000 1.119 219 L CA 0.683 55.594 54.840 0.118 0.000 0.790 219 L CB -0.061 42.069 42.059 0.119 0.000 0.919 219 L HN 0.143 nan 8.230 nan 0.000 0.443 220 K N -1.230 119.210 120.400 0.066 0.000 3.443 220 K HA -0.230 4.090 4.320 -0.000 0.000 0.323 220 K C 0.218 176.841 176.600 0.037 0.000 0.757 220 K CA 1.603 57.915 56.287 0.042 0.000 1.417 220 K CB -1.020 31.505 32.500 0.041 0.000 1.338 220 K HN 0.462 nan 8.250 nan 0.000 0.459 221 Q N -0.874 118.954 119.800 0.048 0.000 2.309 221 Q HA 0.534 4.874 4.340 -0.000 0.000 0.273 221 Q C 0.346 176.377 176.000 0.052 0.000 1.040 221 Q CA -0.141 55.686 55.803 0.040 0.000 0.834 221 Q CB 2.723 31.480 28.738 0.031 0.000 1.345 221 Q HN 0.397 nan 8.270 nan 0.000 0.414 222 G N 1.612 110.437 108.800 0.042 0.000 2.503 222 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.235 222 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.235 222 G C -0.570 174.371 174.900 0.069 0.000 1.179 222 G CA -0.199 44.931 45.100 0.050 0.000 0.944 222 G HN 1.447 nan 8.290 nan 0.000 0.580 223 S N -1.654 114.113 115.700 0.112 0.000 2.688 223 S HA 0.787 5.257 4.470 -0.000 0.000 0.266 223 S C -0.044 174.661 174.600 0.175 0.000 1.061 223 S CA 0.452 58.719 58.200 0.111 0.000 0.844 223 S CB 0.645 63.886 63.200 0.068 0.000 1.103 223 S HN 2.607 nan 8.310 nan 0.000 0.471 224 A N 0.513 123.387 122.820 0.091 0.000 2.586 224 A HA 0.539 4.859 4.320 -0.000 0.000 0.231 224 A C 0.385 178.029 177.584 0.100 0.000 1.055 224 A CA 0.717 52.765 52.037 0.019 0.000 0.756 224 A CB -0.911 18.086 19.000 -0.005 0.000 0.988 224 A HN 1.950 nan 8.150 nan 0.000 0.509 225 F N -2.449 117.443 119.950 -0.096 0.000 2.959 225 F HA 0.230 4.757 4.527 -0.000 0.000 0.393 225 F C 1.024 176.720 175.800 -0.174 0.000 0.957 225 F CA -0.312 57.590 58.000 -0.164 0.000 1.049 225 F CB -0.220 38.632 39.000 -0.245 0.000 1.189 225 F HN 0.451 nan 8.300 nan 0.000 0.563 226 Y N 1.807 121.943 120.300 -0.274 0.000 2.153 226 Y HA 0.148 4.698 4.550 -0.000 0.000 0.289 226 Y C 2.781 178.659 175.900 -0.037 0.000 1.127 226 Y CA 1.575 59.608 58.100 -0.111 0.000 1.131 226 Y CB -0.586 37.744 38.460 -0.216 0.000 0.995 226 Y HN 0.214 nan 8.280 nan 0.000 0.505 227 A N 0.259 123.131 122.820 0.087 0.000 1.902 227 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 227 A C -0.316 177.298 177.584 0.050 0.000 1.181 227 A CA 1.536 53.602 52.037 0.048 0.000 0.623 227 A CB -1.783 17.222 19.000 0.008 0.000 0.818 227 A HN 0.269 nan 8.150 nan 0.000 0.443 228 P HA -0.118 nan 4.420 nan 0.000 0.215 228 P C 1.801 179.145 177.300 0.074 0.000 1.153 228 P CA 1.977 65.114 63.100 0.062 0.000 0.853 228 P CB -0.099 31.642 31.700 0.069 0.000 0.788 229 A N -0.635 122.241 122.820 0.093 0.000 1.877 229 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 229 A C 2.355 179.988 177.584 0.081 0.000 1.186 229 A CA 2.245 54.340 52.037 0.096 0.000 0.620 229 A CB -1.604 17.475 19.000 0.132 0.000 0.822 229 A HN 0.106 nan 8.150 nan 0.000 0.443 230 S N 0.330 116.082 115.700 0.088 0.000 2.370 230 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 230 S C 2.275 176.899 174.600 0.041 0.000 1.033 230 S CA 1.574 59.811 58.200 0.061 0.000 1.011 230 S CB -0.358 62.876 63.200 0.057 0.000 0.852 230 S HN 0.642 nan 8.310 nan 0.000 0.457 231 S N 1.035 116.762 115.700 0.044 0.000 2.368 231 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 231 S C 2.041 176.664 174.600 0.039 0.000 1.030 231 S CA 1.039 59.262 58.200 0.038 0.000 0.999 231 S CB -0.418 62.809 63.200 0.045 0.000 0.844 231 S HN 0.333 nan 8.310 nan 0.000 0.459 232 V N 1.615 121.557 119.914 0.047 0.000 2.332 232 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 232 V C 2.289 178.402 176.094 0.033 0.000 1.055 232 V CA 1.432 63.759 62.300 0.044 0.000 1.038 232 V CB -0.726 31.127 31.823 0.049 0.000 0.651 232 V HN 0.344 nan 8.190 nan 0.000 0.450 233 V N -0.150 119.781 119.914 0.029 0.000 2.490 233 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 233 V C 2.412 178.512 176.094 0.009 0.000 1.061 233 V CA 2.180 64.489 62.300 0.014 0.000 1.064 233 V CB -0.576 31.252 31.823 0.007 0.000 0.670 233 V HN 0.673 nan 8.190 nan 0.000 0.461 234 E N -0.151 120.056 120.200 0.011 0.000 2.077 234 E HA -0.244 4.105 4.350 -0.000 0.000 0.193 234 E C 2.228 178.834 176.600 0.009 0.000 0.989 234 E CA 1.578 57.981 56.400 0.006 0.000 0.800 234 E CB -0.113 29.590 29.700 0.006 0.000 0.746 234 E HN 0.571 nan 8.360 nan 0.000 0.452 235 M N -0.247 119.363 119.600 0.017 0.000 2.099 235 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 235 M C 2.316 178.628 176.300 0.020 0.000 1.067 235 M CA 0.957 56.270 55.300 0.021 0.000 1.124 235 M CB -0.009 32.609 32.600 0.031 0.000 1.353 235 M HN 0.035 nan 8.290 nan 0.000 0.410 236 V N 0.616 120.541 119.914 0.020 0.000 2.332 236 V HA -0.291 3.828 4.120 -0.000 0.000 0.248 236 V C 2.258 178.357 176.094 0.010 0.000 1.055 236 V CA 2.243 64.553 62.300 0.017 0.000 1.038 236 V CB -0.874 30.956 31.823 0.013 0.000 0.651 236 V HN 0.551 nan 8.190 nan 0.000 0.450 237 E N -0.078 120.124 120.200 0.004 0.000 2.077 237 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 237 E C 2.400 179.001 176.600 0.003 0.000 0.989 237 E CA 1.467 57.866 56.400 -0.001 0.000 0.800 237 E CB -0.200 29.496 29.700 -0.007 0.000 0.746 237 E HN 0.532 nan 8.360 nan 0.000 0.452 238 S N -0.247 115.457 115.700 0.006 0.000 2.402 238 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 238 S C 1.901 176.508 174.600 0.013 0.000 1.021 238 S CA 0.905 59.110 58.200 0.008 0.000 0.974 238 S CB -0.198 63.008 63.200 0.009 0.000 0.800 238 S HN 0.331 nan 8.310 nan 0.000 0.484 239 I N 0.612 121.191 120.570 0.016 0.000 2.277 239 I HA -0.077 4.093 4.170 -0.000 0.000 0.243 239 I C 2.262 178.389 176.117 0.016 0.000 1.094 239 I CA 0.744 62.056 61.300 0.019 0.000 1.393 239 I CB -0.380 37.634 38.000 0.025 0.000 1.078 239 I HN 0.169 nan 8.210 nan 0.000 0.417 240 V N 1.265 121.186 119.914 0.012 0.000 2.261 240 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 240 V C 2.043 178.142 176.094 0.008 0.000 1.047 240 V CA 1.647 63.953 62.300 0.010 0.000 1.015 240 V CB -0.475 31.351 31.823 0.005 0.000 0.642 240 V HN 0.378 nan 8.190 nan 0.000 0.446 241 L N -0.006 121.220 121.223 0.006 0.000 2.612 241 L HA 0.197 4.537 4.340 -0.000 0.000 0.230 241 L C 0.859 177.733 176.870 0.007 0.000 1.140 241 L CA 0.298 55.140 54.840 0.005 0.000 0.896 241 L CB -0.668 41.392 42.059 0.001 0.000 1.065 241 L HN 0.406 nan 8.230 nan 0.000 0.447 242 D N 1.138 121.544 120.400 0.010 0.000 2.686 242 D HA -0.221 4.419 4.640 -0.000 0.000 0.235 242 D C 1.341 177.647 176.300 0.010 0.000 1.160 242 D CA 0.578 54.585 54.000 0.012 0.000 0.645 242 D CB -0.173 40.635 40.800 0.012 0.000 1.039 242 D HN 0.309 nan 8.370 nan 0.000 0.423 243 R N 0.777 121.282 120.500 0.008 0.000 2.189 243 R HA -0.031 4.309 4.340 -0.000 0.000 0.218 243 R C 0.738 177.043 176.300 0.008 0.000 1.074 243 R CA 0.803 56.906 56.100 0.005 0.000 0.991 243 R CB 0.082 30.383 30.300 0.001 0.000 0.883 243 R HN 0.127 nan 8.270 nan 0.000 0.457 244 K N 0.895 121.304 120.400 0.014 0.000 3.161 244 K HA -0.130 4.190 4.320 -0.000 0.000 0.270 244 K C -0.747 175.860 176.600 0.013 0.000 1.115 244 K CA 0.553 56.853 56.287 0.023 0.000 0.789 244 K CB -1.254 31.262 32.500 0.027 0.000 1.256 244 K HN 0.165 nan 8.250 nan 0.000 0.492 245 R N -0.036 120.467 120.500 0.004 0.000 2.694 245 R HA 0.260 4.600 4.340 -0.000 0.000 0.268 245 R C 0.536 176.822 176.300 -0.023 0.000 1.061 245 R CA -0.425 55.666 56.100 -0.014 0.000 1.133 245 R CB 0.563 30.855 30.300 -0.012 0.000 1.020 245 R HN 0.005 nan 8.270 nan 0.000 0.475 246 V N 5.252 125.124 119.914 -0.069 0.000 2.275 246 V HA 0.329 4.449 4.120 -0.000 0.000 0.272 246 V C 0.036 176.071 176.094 -0.099 0.000 1.028 246 V CA -0.336 61.887 62.300 -0.128 0.000 0.810 246 V CB 0.600 32.244 31.823 -0.299 0.000 1.043 246 V HN 0.422 nan 8.190 nan 0.000 0.453 247 L N 6.911 128.106 121.223 -0.047 0.000 2.370 247 L HA 0.622 4.962 4.340 -0.000 0.000 0.266 247 L C -2.470 174.397 176.870 -0.005 0.000 1.002 247 L CA -2.033 52.792 54.840 -0.025 0.000 0.818 247 L CB 3.175 45.232 42.059 -0.004 0.000 1.325 247 L HN 0.313 nan 8.230 nan 0.000 0.418 248 P HA 0.189 nan 4.420 nan 0.000 0.280 248 P C -1.098 176.214 177.300 0.021 0.000 1.300 248 P CA -0.200 62.908 63.100 0.013 0.000 0.785 248 P CB 0.677 32.388 31.700 0.017 0.000 0.874 249 C N 2.650 121.964 119.300 0.023 0.000 2.971 249 C HA 0.742 5.202 4.460 -0.000 0.000 0.310 249 C C 0.549 175.557 174.990 0.030 0.000 1.285 249 C CA -0.753 58.284 59.018 0.032 0.000 1.593 249 C CB 1.774 29.539 27.740 0.042 0.000 2.076 249 C HN 0.579 nan 8.230 nan 0.000 0.472 250 A N 1.431 124.286 122.820 0.059 0.000 2.376 250 A HA 0.587 4.906 4.320 -0.000 0.000 0.298 250 A C -0.125 177.553 177.584 0.157 0.000 1.271 250 A CA -0.060 52.038 52.037 0.103 0.000 0.926 250 A CB -0.444 18.637 19.000 0.135 0.000 1.141 250 A HN 1.517 nan 8.150 nan 0.000 0.539 251 V N 0.586 120.494 119.914 -0.010 0.000 2.914 251 V HA 0.909 5.029 4.120 -0.000 0.000 0.314 251 V C 0.392 176.034 176.094 -0.752 0.000 1.084 251 V CA -0.391 61.761 62.300 -0.247 0.000 0.963 251 V CB 1.386 33.111 31.823 -0.164 0.000 1.025 251 V HN 1.070 nan 8.190 nan 0.000 0.432 252 G N 3.518 111.431 108.800 -1.478 0.000 2.356 252 G HA2 0.483 4.443 3.960 -0.000 0.000 0.273 252 G HA3 0.483 4.443 3.960 -0.000 0.000 0.273 252 G C -0.276 174.221 174.900 -0.671 0.000 1.213 252 G CA -0.419 43.766 45.100 -1.525 0.000 0.955 252 G HN 0.798 nan 8.290 nan 0.000 0.454 253 L N 1.546 122.517 121.223 -0.421 0.000 2.468 253 L HA 0.450 4.790 4.340 -0.000 0.000 0.254 253 L C 0.962 177.727 176.870 -0.175 0.000 1.171 253 L CA -0.424 54.289 54.840 -0.211 0.000 0.809 253 L CB 1.057 43.065 42.059 -0.086 0.000 1.155 253 L HN 0.804 nan 8.230 nan 0.000 0.473 254 E N -0.403 119.732 120.200 -0.109 0.000 4.170 254 E HA 0.377 4.727 4.350 -0.000 0.000 0.199 254 E C 0.296 176.865 176.600 -0.052 0.000 1.080 254 E CA 0.233 56.585 56.400 -0.079 0.000 1.446 254 E CB 0.609 30.259 29.700 -0.084 0.000 1.170 254 E HN 0.821 nan 8.360 nan 0.000 0.429 255 G N 1.198 109.976 108.800 -0.037 0.000 2.796 255 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.198 255 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.198 255 G C 0.078 174.958 174.900 -0.034 0.000 1.062 255 G CA -0.172 44.909 45.100 -0.031 0.000 0.752 255 G HN 0.338 nan 8.290 nan 0.000 0.487 256 Q N 0.618 120.388 119.800 -0.050 0.000 2.349 256 Q HA 0.231 4.571 4.340 -0.000 0.000 0.287 256 Q C 0.367 176.385 176.000 0.030 0.000 1.044 256 Q CA 0.727 56.458 55.803 -0.119 0.000 0.918 256 Q CB 0.042 28.687 28.738 -0.155 0.000 1.242 256 Q HN 1.236 nan 8.270 nan 0.000 0.405 257 Y N -0.113 120.178 120.300 -0.015 0.000 4.177 257 Y HA -0.244 4.306 4.550 -0.000 0.000 0.227 257 Y C 1.299 177.194 175.900 -0.008 0.000 1.154 257 Y CA 1.123 59.220 58.100 -0.004 0.000 1.887 257 Y CB -2.080 36.378 38.460 -0.002 0.000 1.594 257 Y HN 1.092 nan 8.280 nan 0.000 0.668 258 G N 0.193 109.036 108.800 0.071 0.000 2.283 258 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.280 258 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.280 258 G C -0.107 174.825 174.900 0.054 0.000 1.029 258 G CA 0.531 45.659 45.100 0.047 0.000 0.840 258 G HN 0.584 nan 8.290 nan 0.000 0.505 259 I N -0.512 120.097 120.570 0.065 0.000 2.608 259 I HA 0.538 4.708 4.170 -0.000 0.000 0.295 259 I C -0.785 175.342 176.117 0.016 0.000 1.049 259 I CA -0.966 60.360 61.300 0.044 0.000 1.063 259 I CB 2.287 40.320 38.000 0.055 0.000 1.248 259 I HN 0.082 nan 8.210 nan 0.000 0.424 260 D N 4.559 124.960 120.400 0.003 0.000 2.787 260 D HA 0.424 5.064 4.640 -0.000 0.000 0.246 260 D C 0.024 176.316 176.300 -0.014 0.000 1.150 260 D CA -0.293 53.700 54.000 -0.012 0.000 0.864 260 D CB 1.454 42.255 40.800 0.001 0.000 1.481 260 D HN 0.592 nan 8.370 nan 0.000 0.509 261 K N -0.005 120.365 120.400 -0.049 0.000 4.378 261 K HA -0.218 4.102 4.320 -0.000 0.000 0.416 261 K C 0.468 177.035 176.600 -0.055 0.000 0.469 261 K CA 1.641 57.901 56.287 -0.045 0.000 1.807 261 K CB -1.776 30.766 32.500 0.070 0.000 0.965 261 K HN 0.539 nan 8.250 nan 0.000 0.530 262 T N 0.814 115.361 114.554 -0.011 0.000 2.940 262 T HA 0.260 4.610 4.350 -0.000 0.000 0.309 262 T C -0.271 174.422 174.700 -0.013 0.000 1.056 262 T CA -0.174 61.951 62.100 0.042 0.000 1.137 262 T CB 0.051 68.929 68.868 0.016 0.000 0.976 262 T HN 0.114 nan 8.240 nan 0.000 0.547 263 F N 4.803 124.730 119.950 -0.039 0.000 2.466 263 F HA 0.420 4.947 4.527 -0.000 0.000 0.363 263 F C 0.346 176.118 175.800 -0.046 0.000 1.109 263 F CA -0.242 57.734 58.000 -0.039 0.000 1.161 263 F CB 0.518 39.526 39.000 0.014 0.000 1.117 263 F HN 0.210 nan 8.300 nan 0.000 0.539 264 V N 2.179 122.089 119.914 -0.006 0.000 2.823 264 V HA 0.621 4.741 4.120 -0.000 0.000 0.312 264 V C 0.302 176.366 176.094 -0.050 0.000 1.072 264 V CA -1.327 60.954 62.300 -0.033 0.000 0.937 264 V CB 1.920 33.695 31.823 -0.080 0.000 1.013 264 V HN 0.789 nan 8.190 nan 0.000 0.430 265 G N 2.027 110.790 108.800 -0.061 0.000 2.356 265 G HA2 0.536 4.496 3.960 -0.000 0.000 0.273 265 G HA3 0.536 4.496 3.960 -0.000 0.000 0.273 265 G C -0.413 174.437 174.900 -0.084 0.000 1.213 265 G CA 0.153 45.219 45.100 -0.056 0.000 0.955 265 G HN 1.189 nan 8.290 nan 0.000 0.454 266 V N 0.513 120.401 119.914 -0.044 0.000 3.147 266 V HA 0.737 4.856 4.120 -0.000 0.000 0.306 266 V C -2.946 173.176 176.094 0.047 0.000 1.209 266 V CA -2.986 59.302 62.300 -0.020 0.000 1.023 266 V CB 2.316 34.153 31.823 0.023 0.000 1.059 266 V HN 0.425 nan 8.190 nan 0.000 0.435 267 P HA 0.394 nan 4.420 nan 0.000 0.267 267 P C -0.589 176.807 177.300 0.161 0.000 1.209 267 P CA 0.222 63.355 63.100 0.056 0.000 0.763 267 P CB 0.837 32.536 31.700 -0.001 0.000 0.816 268 V N 0.539 120.524 119.914 0.118 0.000 2.971 268 V HA 0.554 4.674 4.120 -0.000 0.000 0.309 268 V C -0.597 175.594 176.094 0.162 0.000 1.130 268 V CA -1.446 60.976 62.300 0.203 0.000 0.964 268 V CB 2.310 34.196 31.823 0.104 0.000 1.029 268 V HN 0.292 nan 8.190 nan 0.000 0.427 269 K N 2.915 123.468 120.400 0.254 0.000 2.285 269 K HA 0.586 4.906 4.320 -0.000 0.000 0.286 269 K C -1.303 175.350 176.600 0.089 0.000 1.072 269 K CA -0.503 55.888 56.287 0.174 0.000 0.913 269 K CB 0.999 33.647 32.500 0.246 0.000 1.067 269 K HN 0.679 nan 8.250 nan 0.000 0.479 270 L N 4.020 125.277 121.223 0.055 0.000 2.275 270 L HA 0.558 4.898 4.340 -0.000 0.000 0.288 270 L C 0.435 177.325 176.870 0.033 0.000 1.046 270 L CA 0.344 55.208 54.840 0.040 0.000 0.805 270 L CB 1.441 43.519 42.059 0.032 0.000 1.193 270 L HN 0.908 nan 8.230 nan 0.000 0.426 271 G N 2.713 111.532 108.800 0.030 0.000 3.086 271 G HA2 0.373 4.333 3.960 -0.000 0.000 0.282 271 G HA3 0.373 4.333 3.960 -0.000 0.000 0.282 271 G C 0.413 175.327 174.900 0.024 0.000 1.343 271 G CA -0.440 44.675 45.100 0.025 0.000 0.895 271 G HN 0.594 nan 8.290 nan 0.000 0.557 272 R N -0.628 119.884 120.500 0.021 0.000 2.241 272 R HA 0.034 4.374 4.340 -0.000 0.000 0.224 272 R C 0.346 176.661 176.300 0.025 0.000 1.101 272 R CA 1.143 57.256 56.100 0.022 0.000 0.995 272 R CB -0.062 30.249 30.300 0.018 0.000 0.870 272 R HN 0.267 nan 8.270 nan 0.000 0.463 273 N N 0.679 119.394 118.700 0.025 0.000 2.251 273 N HA 0.123 4.863 4.740 -0.000 0.000 0.217 273 N C 0.550 176.079 175.510 0.032 0.000 1.124 273 N CA 0.793 53.859 53.050 0.027 0.000 0.843 273 N CB 1.362 39.862 38.487 0.022 0.000 1.024 273 N HN 0.483 nan 8.380 nan 0.000 0.501 274 G N 0.527 109.347 108.800 0.034 0.000 2.509 274 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.256 274 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.256 274 G C -0.371 174.547 174.900 0.031 0.000 1.152 274 G CA -0.236 44.887 45.100 0.038 0.000 0.951 274 G HN 0.062 nan 8.290 nan 0.000 0.559 275 V N 2.213 122.142 119.914 0.024 0.000 2.390 275 V HA 0.237 4.357 4.120 -0.000 0.000 0.260 275 V C 1.321 177.419 176.094 0.007 0.000 1.043 275 V CA 1.466 63.775 62.300 0.014 0.000 1.047 275 V CB 0.583 32.398 31.823 -0.014 0.000 1.066 275 V HN 0.671 nan 8.190 nan 0.000 0.481 276 E N 3.380 123.591 120.200 0.018 0.000 2.474 276 E HA 0.113 4.463 4.350 -0.000 0.000 0.194 276 E C 0.549 177.141 176.600 -0.014 0.000 1.041 276 E CA 0.078 56.482 56.400 0.007 0.000 0.874 276 E CB 0.725 30.436 29.700 0.018 0.000 0.914 276 E HN 0.767 nan 8.360 nan 0.000 0.498 277 Q N 0.627 120.422 119.800 -0.009 0.000 2.518 277 Q HA 0.273 4.613 4.340 -0.000 0.000 0.254 277 Q C -1.925 174.041 176.000 -0.056 0.000 0.962 277 Q CA -0.236 55.517 55.803 -0.084 0.000 0.982 277 Q CB 1.450 30.099 28.738 -0.149 0.000 1.516 277 Q HN 0.052 nan 8.270 nan 0.000 0.426 278 I N 3.909 124.404 120.570 -0.126 0.000 2.354 278 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 278 I C -1.006 175.037 176.117 -0.122 0.000 0.989 278 I CA -0.722 60.561 61.300 -0.028 0.000 1.188 278 I CB 0.817 38.802 38.000 -0.026 0.000 1.342 278 I HN 0.562 nan 8.210 nan 0.000 0.457 279 Y N 4.311 124.617 120.300 0.010 0.000 2.313 279 Y HA 0.256 4.806 4.550 -0.000 0.000 0.332 279 Y C 0.458 176.373 175.900 0.026 0.000 1.071 279 Y CA -0.599 57.498 58.100 -0.005 0.000 1.169 279 Y CB 0.914 39.369 38.460 -0.008 0.000 1.192 279 Y HN 0.474 nan 8.280 nan 0.000 0.487 280 E N 5.477 125.662 120.200 -0.026 0.000 2.121 280 E HA 0.350 4.700 4.350 -0.000 0.000 0.255 280 E C -0.752 175.777 176.600 -0.119 0.000 0.906 280 E CA -0.450 55.739 56.400 -0.351 0.000 0.745 280 E CB 0.194 29.567 29.700 -0.545 0.000 1.155 280 E HN 0.675 nan 8.360 nan 0.000 0.424 281 I N 0.813 121.469 120.570 0.145 0.000 2.886 281 I HA 0.360 4.530 4.170 -0.000 0.000 0.299 281 I C 0.337 176.586 176.117 0.219 0.000 1.044 281 I CA -0.881 60.514 61.300 0.160 0.000 1.310 281 I CB 0.862 38.956 38.000 0.157 0.000 1.441 281 I HN 0.310 nan 8.210 nan 0.000 0.578 282 N N 4.255 123.102 118.700 0.244 0.000 3.050 282 N HA 0.279 5.019 4.740 -0.000 0.000 0.289 282 N C -0.577 175.087 175.510 0.256 0.000 1.209 282 N CA -0.178 53.006 53.050 0.223 0.000 1.154 282 N CB -0.510 38.093 38.487 0.194 0.000 1.444 282 N HN 0.549 nan 8.380 nan 0.000 0.529 283 L N 0.842 122.216 121.223 0.252 0.000 2.473 283 L HA 0.121 4.461 4.340 -0.000 0.000 0.268 283 L C 0.889 177.815 176.870 0.094 0.000 1.215 283 L CA -0.662 54.285 54.840 0.179 0.000 0.823 283 L CB 0.239 42.416 42.059 0.196 0.000 1.099 283 L HN 0.488 nan 8.230 nan 0.000 0.483 284 D N 0.139 120.564 120.400 0.040 0.000 2.377 284 D HA 0.042 4.682 4.640 -0.000 0.000 0.245 284 D C 0.648 176.969 176.300 0.034 0.000 1.196 284 D CA -0.421 53.593 54.000 0.022 0.000 0.962 284 D CB 0.610 41.406 40.800 -0.006 0.000 1.127 284 D HN 0.484 nan 8.370 nan 0.000 0.471 285 Q N 0.162 119.978 119.800 0.026 0.000 2.062 285 Q HA -0.269 4.071 4.340 -0.000 0.000 0.209 285 Q C 2.123 178.138 176.000 0.024 0.000 0.996 285 Q CA 2.292 58.111 55.803 0.027 0.000 0.859 285 Q CB -0.419 28.330 28.738 0.019 0.000 0.920 285 Q HN 0.701 nan 8.270 nan 0.000 0.415 286 A N 1.535 124.365 122.820 0.016 0.000 1.865 286 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 286 A C 1.723 179.316 177.584 0.014 0.000 1.191 286 A CA 1.981 54.025 52.037 0.012 0.000 0.623 286 A CB -0.676 18.328 19.000 0.007 0.000 0.826 286 A HN 0.306 nan 8.150 nan 0.000 0.444 287 D N -0.164 120.246 120.400 0.017 0.000 2.104 287 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 287 D C 1.926 178.239 176.300 0.022 0.000 0.994 287 D CA 1.135 55.145 54.000 0.017 0.000 0.830 287 D CB -0.507 40.307 40.800 0.024 0.000 0.959 287 D HN 0.403 nan 8.370 nan 0.000 0.452 288 L N 0.831 122.082 121.223 0.047 0.000 2.131 288 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 288 L C 1.807 178.703 176.870 0.042 0.000 1.092 288 L CA 1.363 56.244 54.840 0.069 0.000 0.759 288 L CB -0.043 42.076 42.059 0.101 0.000 0.903 288 L HN -0.054 nan 8.230 nan 0.000 0.435 289 D N -0.237 120.181 120.400 0.030 0.000 2.097 289 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 289 D C 2.210 178.517 176.300 0.010 0.000 0.984 289 D CA 1.044 55.056 54.000 0.020 0.000 0.826 289 D CB 0.035 40.845 40.800 0.016 0.000 0.973 289 D HN 0.336 nan 8.370 nan 0.000 0.460 290 L N 0.649 121.875 121.223 0.005 0.000 2.046 290 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 290 L C 2.457 179.319 176.870 -0.013 0.000 1.077 290 L CA 0.784 55.622 54.840 -0.004 0.000 0.747 290 L CB -0.141 41.915 42.059 -0.005 0.000 0.896 290 L HN 0.047 nan 8.230 nan 0.000 0.432 291 L N 0.008 121.217 121.223 -0.023 0.000 2.012 291 L HA -0.283 4.056 4.340 -0.000 0.000 0.210 291 L C 2.563 179.416 176.870 -0.030 0.000 1.073 291 L CA 1.857 56.666 54.840 -0.051 0.000 0.748 291 L CB -0.503 41.496 42.059 -0.100 0.000 0.891 291 L HN 0.324 nan 8.230 nan 0.000 0.431 292 Q N -0.801 118.998 119.800 -0.002 0.000 2.119 292 Q HA -0.246 4.094 4.340 -0.000 0.000 0.201 292 Q C 2.211 178.213 176.000 0.003 0.000 0.972 292 Q CA 1.667 57.476 55.803 0.010 0.000 0.847 292 Q CB -0.265 28.488 28.738 0.026 0.000 0.903 292 Q HN 0.517 nan 8.270 nan 0.000 0.433 293 K N 0.679 121.080 120.400 0.002 0.000 2.026 293 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 293 K C 2.111 178.709 176.600 -0.003 0.000 1.048 293 K CA 1.622 57.910 56.287 0.001 0.000 0.929 293 K CB 0.031 32.532 32.500 0.001 0.000 0.713 293 K HN 0.006 nan 8.250 nan 0.000 0.439 294 S N 0.634 116.329 115.700 -0.009 0.000 2.368 294 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 294 S C 2.052 176.646 174.600 -0.011 0.000 1.029 294 S CA 1.043 59.236 58.200 -0.011 0.000 0.988 294 S CB -0.223 62.967 63.200 -0.018 0.000 0.838 294 S HN 0.531 nan 8.310 nan 0.000 0.462 295 A N 1.711 124.523 122.820 -0.013 0.000 1.972 295 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 295 A C 2.026 179.606 177.584 -0.006 0.000 1.169 295 A CA 1.681 53.712 52.037 -0.010 0.000 0.635 295 A CB -0.461 18.532 19.000 -0.011 0.000 0.810 295 A HN 0.464 nan 8.150 nan 0.000 0.446 296 K N -0.213 120.185 120.400 -0.004 0.000 2.057 296 K HA -0.063 4.256 4.320 -0.000 0.000 0.206 296 K C 1.810 178.407 176.600 -0.005 0.000 1.050 296 K CA 1.442 57.728 56.287 -0.002 0.000 0.935 296 K CB -0.290 32.211 32.500 0.002 0.000 0.715 296 K HN 0.502 nan 8.250 nan 0.000 0.439 297 I N 0.769 121.336 120.570 -0.004 0.000 2.226 297 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 297 I C 2.208 178.320 176.117 -0.009 0.000 1.100 297 I CA 0.939 62.236 61.300 -0.004 0.000 1.374 297 I CB -0.166 37.833 38.000 -0.002 0.000 1.057 297 I HN 0.019 nan 8.210 nan 0.000 0.413 298 V N 0.812 120.719 119.914 -0.012 0.000 2.295 298 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 298 V C 2.122 178.190 176.094 -0.044 0.000 1.049 298 V CA 2.033 64.320 62.300 -0.021 0.000 1.024 298 V CB -0.690 31.126 31.823 -0.012 0.000 0.648 298 V HN 0.424 nan 8.190 nan 0.000 0.447 299 D N -0.248 120.128 120.400 -0.040 0.000 2.149 299 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 299 D C 2.124 178.403 176.300 -0.035 0.000 1.001 299 D CA 1.602 55.573 54.000 -0.049 0.000 0.849 299 D CB -0.104 40.684 40.800 -0.020 0.000 0.939 299 D HN 0.611 nan 8.370 nan 0.000 0.449 300 E N 0.569 120.758 120.200 -0.018 0.000 2.007 300 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 300 E C 1.966 178.560 176.600 -0.008 0.000 0.999 300 E CA 0.557 56.952 56.400 -0.008 0.000 0.811 300 E CB -0.109 29.589 29.700 -0.003 0.000 0.762 300 E HN 0.260 nan 8.360 nan 0.000 0.450 301 N N 0.661 119.355 118.700 -0.009 0.000 2.192 301 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 301 N C 1.870 177.379 175.510 -0.002 0.000 1.013 301 N CA 1.061 54.109 53.050 -0.003 0.000 0.863 301 N CB -0.378 38.108 38.487 -0.001 0.000 0.990 301 N HN 0.238 nan 8.380 nan 0.000 0.430 302 C N 0.941 120.224 119.300 -0.029 0.000 2.448 302 C HA 0.040 4.500 4.460 -0.000 0.000 0.280 302 C C 2.410 177.412 174.990 0.020 0.000 1.398 302 C CA 0.138 59.139 59.018 -0.028 0.000 1.774 302 C CB -0.587 27.023 27.740 -0.217 0.000 1.888 302 C HN 0.432 nan 8.230 nan 0.000 0.519 303 K N -0.066 120.340 120.400 0.010 0.000 2.167 303 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 303 K C 1.867 178.481 176.600 0.023 0.000 1.052 303 K CA 0.767 57.068 56.287 0.023 0.000 0.956 303 K CB -0.164 32.345 32.500 0.015 0.000 0.735 303 K HN 0.366 nan 8.250 nan 0.000 0.451 304 M N 1.224 120.835 119.600 0.018 0.000 2.706 304 M HA -0.014 4.466 4.480 -0.000 0.000 0.251 304 M C 0.569 176.881 176.300 0.021 0.000 1.070 304 M CA 1.092 56.402 55.300 0.016 0.000 1.073 304 M CB -0.669 31.939 32.600 0.013 0.000 1.449 304 M HN 0.085 nan 8.290 nan 0.000 0.531 305 L N 0.000 121.241 121.223 0.031 0.000 2.949 305 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 305 L CA 0.000 54.861 54.840 0.035 0.000 0.813 305 L CB 0.000 42.091 42.059 0.053 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502