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 1wvb_1_A DATA FIRST_RESID 5 DATA SEQUENCE SRTIGIIGAP FSKGQPRGGV EEGPTVLRKA GLLEKLKEQE CDVKDYGDLP DATA SEQUENCE FADIPNDSPF QIVKNPRSVG KASEQLAGKV AEVKKNGRIS LVLGGDHSLA DATA SEQUENCE IGSISGHARV HPDLGVIWVD AHTDINTPLT TTSGNLHGQP VSFLLKELKG DATA SEQUENCE KIPDVPGFSW VTPCISAKDI VYIGLRDVDP GEHYILKTLG IKYFSMTEVD DATA SEQUENCE RLGIGKVMEE TLSYLLGRKK RPIHLSFDVD GLDPSFTPAT GTPVVGGLTY DATA SEQUENCE RQGLYITEEI YKTGLLSGLD IMEVNPSLGK TPEEVTRTVN TAVAITLACF DATA SEQUENCE GLAREGNHK 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.618 174.600 0.030 0.000 1.055 5 S CA 0.000 58.213 58.200 0.022 0.000 1.107 5 S CB 0.000 63.217 63.200 0.028 0.000 0.593 6 R N 1.936 122.463 120.500 0.046 0.000 2.473 6 R HA 0.628 5.012 4.340 0.073 0.000 0.303 6 R C -1.338 174.981 176.300 0.031 0.000 1.002 6 R CA -0.276 55.860 56.100 0.061 0.000 0.884 6 R CB 0.866 31.240 30.300 0.124 0.000 1.173 6 R HN 0.744 nan 8.270 nan 0.000 0.464 7 T N 3.950 118.513 114.554 0.015 0.000 2.869 7 T HA 0.485 4.879 4.350 0.073 0.000 0.295 7 T C 1.019 175.691 174.700 -0.046 0.000 0.987 7 T CA -0.258 61.833 62.100 -0.015 0.000 1.109 7 T CB 0.983 69.858 68.868 0.012 0.000 0.932 7 T HN 0.314 nan 8.240 nan 0.000 0.518 8 I N 1.750 122.250 120.570 -0.117 0.000 2.437 8 I HA 0.549 4.763 4.170 0.073 0.000 0.298 8 I C 0.830 176.922 176.117 -0.042 0.000 0.984 8 I CA -0.758 60.431 61.300 -0.185 0.000 1.214 8 I CB 1.524 39.264 38.000 -0.433 0.000 1.365 8 I HN 0.723 nan 8.210 nan 0.000 0.469 9 G N 7.123 115.903 108.800 -0.033 0.000 2.744 9 G HA2 0.528 4.532 3.960 0.073 0.000 0.309 9 G HA3 0.528 4.532 3.960 0.073 0.000 0.309 9 G C -0.462 174.424 174.900 -0.024 0.000 1.328 9 G CA -0.347 44.766 45.100 0.021 0.000 1.034 9 G HN 0.308 nan 8.290 nan 0.000 0.518 10 I N 2.424 123.059 120.570 0.109 0.000 2.474 10 I HA 0.393 4.606 4.170 0.073 0.000 0.287 10 I C 0.082 176.252 176.117 0.088 0.000 1.048 10 I CA -0.596 60.746 61.300 0.069 0.000 1.383 10 I CB 1.120 39.155 38.000 0.058 0.000 1.412 10 I HN 0.285 nan 8.210 nan 0.000 0.531 11 I N 4.530 125.122 120.570 0.036 0.000 2.531 11 I HA 0.303 4.517 4.170 0.073 0.000 0.283 11 I C 0.471 176.614 176.117 0.044 0.000 1.083 11 I CA -0.421 60.898 61.300 0.032 0.000 1.071 11 I CB 1.989 39.986 38.000 -0.004 0.000 1.210 11 I HN 0.656 nan 8.210 nan 0.000 0.450 12 G N 4.273 113.095 108.800 0.037 0.000 2.432 12 G HA2 0.579 4.583 3.960 0.073 0.000 0.257 12 G HA3 0.579 4.583 3.960 0.073 0.000 0.257 12 G C -0.167 174.774 174.900 0.068 0.000 1.238 12 G CA -0.241 44.887 45.100 0.047 0.000 0.838 12 G HN 0.743 nan 8.290 nan 0.000 0.547 13 A N 3.982 126.894 122.820 0.153 0.000 3.266 13 A HA 0.600 4.964 4.320 0.073 0.000 0.310 13 A C -2.052 175.780 177.584 0.415 0.000 1.066 13 A CA -1.058 51.175 52.037 0.328 0.000 0.839 13 A CB 1.303 20.514 19.000 0.351 0.000 1.192 13 A HN 0.476 nan 8.150 nan 0.000 0.496 14 P HA 0.054 nan 4.420 nan 0.000 0.246 14 P C -0.559 176.974 177.300 0.388 0.000 1.675 14 P CA 0.288 63.568 63.100 0.300 0.000 0.908 14 P CB -0.703 31.115 31.700 0.196 0.000 1.890 15 F N 1.801 121.875 119.950 0.206 0.000 2.399 15 F HA 0.378 4.949 4.527 0.072 0.000 0.334 15 F C 1.151 176.958 175.800 0.013 0.000 1.097 15 F CA -0.176 57.828 58.000 0.007 0.000 1.076 15 F CB 1.734 40.570 39.000 -0.274 0.000 1.162 15 F HN 0.011 nan 8.300 nan 0.000 0.495 16 S N 2.409 117.562 115.700 -0.911 0.000 2.733 16 S HA 0.164 4.678 4.470 0.073 0.000 0.270 16 S C 0.649 174.794 174.600 -0.759 0.000 1.062 16 S CA -0.435 57.400 58.200 -0.610 0.000 1.256 16 S CB -0.287 62.745 63.200 -0.281 0.000 1.187 16 S HN 0.682 nan 8.310 nan 0.000 0.666 17 K N 1.586 121.205 120.400 -1.302 0.000 2.632 17 K HA 0.190 4.554 4.320 0.073 0.000 0.196 17 K C 1.307 177.747 176.600 -0.266 0.000 1.023 17 K CA 0.500 56.408 56.287 -0.632 0.000 1.098 17 K CB -0.282 31.997 32.500 -0.368 0.000 0.862 17 K HN 0.541 nan 8.250 nan 0.000 0.504 18 G N 0.867 109.528 108.800 -0.230 0.000 3.126 18 G HA2 -0.008 3.996 3.960 0.073 0.000 0.224 18 G HA3 -0.008 3.996 3.960 0.073 0.000 0.224 18 G C -0.067 174.800 174.900 -0.055 0.000 1.142 18 G CA -0.023 45.149 45.100 0.121 0.000 0.759 18 G HN 0.326 nan 8.290 nan 0.000 0.550 19 Q N -1.907 117.761 119.800 -0.219 0.000 2.804 19 Q HA 0.391 4.774 4.340 0.073 0.000 0.302 19 Q C -2.609 173.245 176.000 -0.243 0.000 0.885 19 Q CA -1.258 54.312 55.803 -0.389 0.000 0.759 19 Q CB 1.221 29.446 28.738 -0.856 0.000 1.465 19 Q HN -0.087 nan 8.270 nan 0.000 0.432 20 P HA -0.118 nan 4.420 nan 0.000 0.214 20 P C -0.513 176.729 177.300 -0.098 0.000 1.162 20 P CA 1.101 64.129 63.100 -0.119 0.000 0.879 20 P CB 0.146 31.796 31.700 -0.084 0.000 0.786 21 R N 0.434 120.883 120.500 -0.086 0.000 2.296 21 R HA 0.318 4.702 4.340 0.073 0.000 0.323 21 R C 1.804 178.064 176.300 -0.066 0.000 1.067 21 R CA 0.349 56.416 56.100 -0.055 0.000 0.946 21 R CB -0.193 30.092 30.300 -0.024 0.000 0.991 21 R HN 0.140 nan 8.270 nan 0.000 0.448 22 G N 2.331 111.093 108.800 -0.062 0.000 2.422 22 G HA2 -0.217 3.787 3.960 0.073 0.000 0.218 22 G HA3 -0.217 3.787 3.960 0.073 0.000 0.218 22 G C 1.520 176.396 174.900 -0.039 0.000 1.140 22 G CA 0.540 45.597 45.100 -0.070 0.000 0.775 22 G HN 0.742 nan 8.290 nan 0.000 0.545 23 G N 1.208 109.999 108.800 -0.015 0.000 2.606 23 G HA2 -0.323 3.680 3.960 0.073 0.000 0.223 23 G HA3 -0.323 3.680 3.960 0.073 0.000 0.223 23 G C 1.952 176.862 174.900 0.017 0.000 1.106 23 G CA 2.205 47.307 45.100 0.004 0.000 0.745 23 G HN 1.013 nan 8.290 nan 0.000 0.597 24 V N -1.276 118.647 119.914 0.015 0.000 2.764 24 V HA -0.196 3.968 4.120 0.073 0.000 0.261 24 V C 2.052 178.176 176.094 0.051 0.000 1.108 24 V CA 2.407 64.730 62.300 0.038 0.000 1.129 24 V CB -0.610 31.237 31.823 0.040 0.000 0.701 24 V HN 0.600 nan 8.190 nan 0.000 0.495 25 E N 0.423 120.646 120.200 0.039 0.000 2.347 25 E HA -0.130 4.263 4.350 0.073 0.000 0.196 25 E C 1.995 178.637 176.600 0.070 0.000 1.008 25 E CA 1.032 57.475 56.400 0.071 0.000 0.852 25 E CB -0.134 29.602 29.700 0.058 0.000 0.783 25 E HN 0.775 nan 8.360 nan 0.000 0.505 26 E N 0.730 120.960 120.200 0.051 0.000 2.347 26 E HA -0.088 4.306 4.350 0.073 0.000 0.196 26 E C 2.093 178.722 176.600 0.049 0.000 1.008 26 E CA 0.431 56.858 56.400 0.045 0.000 0.852 26 E CB -0.108 29.613 29.700 0.035 0.000 0.783 26 E HN 0.316 nan 8.360 nan 0.000 0.505 27 G N 2.629 111.463 108.800 0.058 0.000 2.672 27 G HA2 -0.274 3.730 3.960 0.073 0.000 0.218 27 G HA3 -0.274 3.730 3.960 0.073 0.000 0.218 27 G C -0.849 174.083 174.900 0.052 0.000 1.238 27 G CA 0.994 46.129 45.100 0.057 0.000 0.791 27 G HN 0.250 nan 8.290 nan 0.000 0.606 28 P HA -0.094 nan 4.420 nan 0.000 0.215 28 P C 2.112 179.434 177.300 0.036 0.000 1.157 28 P CA 2.145 65.275 63.100 0.051 0.000 0.874 28 P CB -0.304 31.433 31.700 0.062 0.000 0.790 29 T N -0.430 114.146 114.554 0.037 0.000 2.569 29 T HA -0.144 4.250 4.350 0.073 0.000 0.263 29 T C 1.834 176.548 174.700 0.023 0.000 1.074 29 T CA 1.995 64.111 62.100 0.027 0.000 1.176 29 T CB -1.238 67.647 68.868 0.028 0.000 0.863 29 T HN -0.147 nan 8.240 nan 0.000 0.410 30 V N 1.704 121.633 119.914 0.026 0.000 2.282 30 V HA -0.187 3.977 4.120 0.073 0.000 0.249 30 V C 2.561 178.667 176.094 0.021 0.000 1.057 30 V CA 1.642 63.956 62.300 0.024 0.000 1.032 30 V CB -0.934 30.905 31.823 0.028 0.000 0.645 30 V HN 0.391 nan 8.190 nan 0.000 0.447 31 L N -0.685 120.552 121.223 0.023 0.000 1.971 31 L HA -0.233 4.151 4.340 0.073 0.000 0.215 31 L C 2.904 179.782 176.870 0.013 0.000 1.072 31 L CA 1.971 56.822 54.840 0.019 0.000 0.758 31 L CB -0.585 41.486 42.059 0.021 0.000 0.889 31 L HN 0.233 nan 8.230 nan 0.000 0.433 32 R N -0.066 120.442 120.500 0.013 0.000 2.080 32 R HA -0.222 4.161 4.340 0.073 0.000 0.236 32 R C 2.312 178.615 176.300 0.005 0.000 1.137 32 R CA 1.602 57.706 56.100 0.007 0.000 0.943 32 R CB -0.379 29.926 30.300 0.008 0.000 0.846 32 R HN 0.272 nan 8.270 nan 0.000 0.431 33 K N 0.645 121.049 120.400 0.008 0.000 2.360 33 K HA -0.059 4.305 4.320 0.073 0.000 0.201 33 K C 1.524 178.128 176.600 0.006 0.000 1.046 33 K CA 1.040 57.331 56.287 0.006 0.000 0.945 33 K CB 0.066 32.571 32.500 0.008 0.000 0.750 33 K HN 0.155 nan 8.250 nan 0.000 0.464 34 A N 0.361 123.186 122.820 0.008 0.000 2.235 34 A HA 0.162 4.525 4.320 0.073 0.000 0.208 34 A C 1.117 178.704 177.584 0.005 0.000 1.172 34 A CA 0.767 52.809 52.037 0.009 0.000 0.786 34 A CB -0.276 18.731 19.000 0.013 0.000 0.804 34 A HN 0.482 nan 8.150 nan 0.000 0.479 35 G N -1.382 107.419 108.800 0.002 0.000 2.164 35 G HA2 -0.183 3.821 3.960 0.073 0.000 0.212 35 G HA3 -0.183 3.821 3.960 0.073 0.000 0.212 35 G C 0.553 175.450 174.900 -0.006 0.000 1.031 35 G CA 0.353 45.451 45.100 -0.003 0.000 0.730 35 G HN 0.721 nan 8.290 nan 0.000 0.501 36 L N 0.059 121.279 121.223 -0.005 0.000 2.046 36 L HA 0.190 4.574 4.340 0.073 0.000 0.208 36 L C 2.736 179.593 176.870 -0.021 0.000 1.077 36 L CA 2.385 57.220 54.840 -0.008 0.000 0.747 36 L CB -0.440 41.617 42.059 -0.003 0.000 0.896 36 L HN 0.451 nan 8.230 nan 0.000 0.432 37 L N -0.943 120.265 121.223 -0.025 0.000 1.994 37 L HA -0.213 4.171 4.340 0.073 0.000 0.208 37 L C 2.547 179.394 176.870 -0.038 0.000 1.071 37 L CA 1.389 56.206 54.840 -0.038 0.000 0.745 37 L CB -0.652 41.387 42.059 -0.034 0.000 0.892 37 L HN 0.213 nan 8.230 nan 0.000 0.431 38 E N 0.428 120.612 120.200 -0.027 0.000 2.085 38 E HA -0.215 4.179 4.350 0.073 0.000 0.194 38 E C 2.109 178.695 176.600 -0.023 0.000 0.994 38 E CA 1.268 57.654 56.400 -0.024 0.000 0.801 38 E CB -0.145 29.545 29.700 -0.017 0.000 0.743 38 E HN 0.351 nan 8.360 nan 0.000 0.453 39 K N 0.116 120.505 120.400 -0.020 0.000 2.057 39 K HA -0.072 4.291 4.320 0.073 0.000 0.207 39 K C 2.162 178.749 176.600 -0.022 0.000 1.049 39 K CA 1.044 57.321 56.287 -0.016 0.000 0.931 39 K CB -0.233 32.261 32.500 -0.010 0.000 0.714 39 K HN 0.089 nan 8.250 nan 0.000 0.440 40 L N 1.226 122.429 121.223 -0.033 0.000 2.017 40 L HA -0.225 4.158 4.340 0.073 0.000 0.208 40 L C 2.341 179.179 176.870 -0.055 0.000 1.073 40 L CA 1.470 56.277 54.840 -0.054 0.000 0.745 40 L CB -0.443 41.544 42.059 -0.120 0.000 0.894 40 L HN 0.161 nan 8.230 nan 0.000 0.432 41 K N 0.169 120.537 120.400 -0.052 0.000 2.063 41 K HA -0.214 4.150 4.320 0.073 0.000 0.208 41 K C 1.909 178.491 176.600 -0.029 0.000 1.048 41 K CA 1.522 57.783 56.287 -0.043 0.000 0.928 41 K CB -0.197 32.280 32.500 -0.038 0.000 0.713 41 K HN 0.375 nan 8.250 nan 0.000 0.442 42 E N 0.783 120.969 120.200 -0.024 0.000 2.273 42 E HA -0.190 4.203 4.350 0.073 0.000 0.198 42 E C 0.826 177.416 176.600 -0.016 0.000 1.002 42 E CA 1.050 57.440 56.400 -0.016 0.000 0.828 42 E CB 0.064 29.756 29.700 -0.014 0.000 0.747 42 E HN 0.361 nan 8.360 nan 0.000 0.491 43 Q N 0.120 119.909 119.800 -0.020 0.000 2.204 43 Q HA 0.122 4.506 4.340 0.073 0.000 0.175 43 Q C -0.238 175.754 176.000 -0.012 0.000 1.020 43 Q CA -0.419 55.374 55.803 -0.017 0.000 1.078 43 Q CB 0.633 29.363 28.738 -0.014 0.000 1.228 43 Q HN 0.078 nan 8.270 nan 0.000 0.550 44 E N -0.050 120.150 120.200 0.000 0.000 2.014 44 E HA 0.470 4.863 4.350 0.073 0.000 0.275 44 E C -1.342 175.262 176.600 0.007 0.000 0.997 44 E CA -0.631 55.772 56.400 0.005 0.000 0.804 44 E CB 0.139 29.849 29.700 0.016 0.000 1.090 44 E HN 0.550 nan 8.360 nan 0.000 0.401 45 C N 1.012 120.299 119.300 -0.021 0.000 3.274 45 C HA 0.300 4.804 4.460 0.073 0.000 0.415 45 C C -1.280 173.672 174.990 -0.063 0.000 1.009 45 C CA -1.267 57.723 59.018 -0.047 0.000 1.163 45 C CB 0.821 28.502 27.740 -0.098 0.000 1.549 45 C HN 0.689 nan 8.230 nan 0.000 0.599 46 D N 2.390 122.756 120.400 -0.058 0.000 2.441 46 D HA 0.361 5.044 4.640 0.073 0.000 0.221 46 D C 0.148 176.405 176.300 -0.072 0.000 1.156 46 D CA 0.232 54.201 54.000 -0.052 0.000 0.896 46 D CB 1.773 42.555 40.800 -0.030 0.000 1.028 46 D HN 0.514 nan 8.370 nan 0.000 0.509 47 V N 3.958 123.820 119.914 -0.087 0.000 2.508 47 V HA 0.064 4.228 4.120 0.073 0.000 0.281 47 V C 0.602 176.664 176.094 -0.053 0.000 1.041 47 V CA -0.232 62.010 62.300 -0.096 0.000 1.016 47 V CB 0.628 32.387 31.823 -0.106 0.000 0.984 47 V HN 0.174 nan 8.190 nan 0.000 0.478 48 K N 3.419 123.818 120.400 -0.002 0.000 2.389 48 K HA 0.312 4.676 4.320 0.073 0.000 0.261 48 K C -0.484 176.164 176.600 0.080 0.000 1.014 48 K CA -0.445 55.846 56.287 0.007 0.000 0.920 48 K CB 1.315 33.902 32.500 0.145 0.000 1.149 48 K HN 0.578 nan 8.250 nan 0.000 0.444 49 D N 2.980 123.359 120.400 -0.034 0.000 2.517 49 D HA 0.040 4.724 4.640 0.073 0.000 0.220 49 D C -0.020 176.281 176.300 0.002 0.000 1.158 49 D CA -0.377 53.635 54.000 0.020 0.000 0.992 49 D CB 0.187 40.974 40.800 -0.023 0.000 1.058 49 D HN 0.317 nan 8.370 nan 0.000 0.516 50 Y N 1.738 122.015 120.300 -0.039 0.000 2.688 50 Y HA 0.124 4.718 4.550 0.073 0.000 0.311 50 Y C 1.935 177.808 175.900 -0.044 0.000 1.185 50 Y CA 0.554 58.632 58.100 -0.038 0.000 1.336 50 Y CB -0.495 37.945 38.460 -0.033 0.000 1.015 50 Y HN 0.527 nan 8.280 nan 0.000 0.522 51 G N 0.357 109.205 108.800 0.079 0.000 2.750 51 G HA2 -0.269 3.735 3.960 0.073 0.000 0.228 51 G HA3 -0.269 3.735 3.960 0.073 0.000 0.228 51 G C -1.145 173.761 174.900 0.009 0.000 1.367 51 G CA -0.479 44.635 45.100 0.023 0.000 0.871 51 G HN 0.299 nan 8.290 nan 0.000 0.560 52 D N 0.253 120.636 120.400 -0.027 0.000 2.274 52 D HA 0.514 5.197 4.640 0.073 0.000 0.239 52 D C 0.804 177.012 176.300 -0.154 0.000 1.104 52 D CA -0.471 53.492 54.000 -0.061 0.000 0.840 52 D CB 1.158 41.933 40.800 -0.041 0.000 1.100 52 D HN 0.539 nan 8.370 nan 0.000 0.477 53 L N 4.528 125.592 121.223 -0.265 0.000 2.513 53 L HA 0.201 4.585 4.340 0.073 0.000 0.272 53 L C -1.780 174.669 176.870 -0.701 0.000 1.187 53 L CA -1.358 53.197 54.840 -0.474 0.000 0.895 53 L CB 0.182 41.874 42.059 -0.611 0.000 1.147 53 L HN 0.225 nan 8.230 nan 0.000 0.483 54 P HA 0.206 nan 4.420 nan 0.000 0.287 54 P C -1.149 175.957 177.300 -0.323 0.000 1.294 54 P CA -0.258 62.655 63.100 -0.312 0.000 0.776 54 P CB 0.633 32.246 31.700 -0.144 0.000 0.889 55 F N 2.132 122.106 119.950 0.040 0.000 2.411 55 F HA 0.489 5.059 4.527 0.072 0.000 0.352 55 F C 0.867 176.696 175.800 0.050 0.000 1.123 55 F CA -1.035 56.994 58.000 0.049 0.000 1.044 55 F CB 1.339 40.412 39.000 0.121 0.000 1.135 55 F HN 0.309 nan 8.300 nan 0.000 0.461 56 A N 2.776 125.723 122.820 0.212 0.000 2.269 56 A HA 0.345 4.708 4.320 0.073 0.000 0.302 56 A C -0.172 177.488 177.584 0.128 0.000 1.266 56 A CA -0.608 51.506 52.037 0.127 0.000 0.894 56 A CB -0.010 19.035 19.000 0.075 0.000 1.147 56 A HN 0.660 nan 8.150 nan 0.000 0.537 57 D N 2.064 122.532 120.400 0.113 0.000 2.472 57 D HA 0.055 4.739 4.640 0.073 0.000 0.237 57 D C -0.130 176.213 176.300 0.071 0.000 1.141 57 D CA 0.360 54.417 54.000 0.096 0.000 0.875 57 D CB 0.366 41.209 40.800 0.072 0.000 1.192 57 D HN 0.424 nan 8.370 nan 0.000 0.450 58 I N 6.432 127.043 120.570 0.068 0.000 2.294 58 I HA 0.074 4.288 4.170 0.073 0.000 0.295 58 I C -0.891 175.254 176.117 0.047 0.000 1.098 58 I CA -1.525 59.806 61.300 0.052 0.000 1.277 58 I CB 1.228 39.259 38.000 0.051 0.000 1.434 58 I HN 0.445 nan 8.210 nan 0.000 0.498 59 P HA -0.233 nan 4.420 nan 0.000 0.216 59 P C 0.363 177.684 177.300 0.036 0.000 1.167 59 P CA 1.556 64.677 63.100 0.034 0.000 0.914 59 P CB 0.129 31.847 31.700 0.030 0.000 0.793 60 N N 0.744 119.467 118.700 0.038 0.000 3.091 60 N HA 0.096 4.880 4.740 0.073 0.000 0.255 60 N C -0.877 174.664 175.510 0.051 0.000 1.204 60 N CA -0.094 52.981 53.050 0.041 0.000 0.990 60 N CB -0.234 38.276 38.487 0.038 0.000 1.260 60 N HN -0.024 nan 8.380 nan 0.000 0.502 61 D N 0.783 121.217 120.400 0.056 0.000 2.736 61 D HA 0.070 4.754 4.640 0.073 0.000 0.293 61 D C -0.190 176.158 176.300 0.080 0.000 1.241 61 D CA -0.325 53.718 54.000 0.071 0.000 0.965 61 D CB 0.189 41.034 40.800 0.074 0.000 0.992 61 D HN 0.230 nan 8.370 nan 0.000 0.510 62 S N 1.262 117.010 115.700 0.080 0.000 2.562 62 S HA 0.386 4.900 4.470 0.073 0.000 0.281 62 S C -2.194 172.474 174.600 0.114 0.000 1.333 62 S CA -1.207 57.042 58.200 0.082 0.000 1.052 62 S CB 0.910 64.152 63.200 0.070 0.000 0.884 62 S HN 0.172 nan 8.310 nan 0.000 0.506 63 P HA 0.120 nan 4.420 nan 0.000 0.267 63 P C -0.860 176.551 177.300 0.185 0.000 1.201 63 P CA -0.165 63.019 63.100 0.139 0.000 0.775 63 P CB 0.195 31.947 31.700 0.087 0.000 0.854 64 F N 3.281 123.277 119.950 0.077 0.000 2.308 64 F HA 0.225 4.795 4.527 0.072 0.000 0.370 64 F C 1.112 176.946 175.800 0.055 0.000 1.100 64 F CA 0.110 58.153 58.000 0.073 0.000 1.108 64 F CB -0.106 38.953 39.000 0.099 0.000 1.293 64 F HN 0.520 nan 8.300 nan 0.000 0.478 65 Q N 3.069 122.674 119.800 -0.325 0.000 1.885 65 Q HA -0.374 4.010 4.340 0.073 0.000 0.356 65 Q C 0.899 176.855 176.000 -0.072 0.000 0.719 65 Q CA 2.207 57.857 55.803 -0.255 0.000 0.957 65 Q CB -1.371 27.159 28.738 -0.347 0.000 2.506 65 Q HN 0.807 nan 8.270 nan 0.000 0.741 66 I N 0.942 121.499 120.570 -0.022 0.000 4.018 66 I HA 0.166 4.380 4.170 0.073 0.000 0.337 66 I C -0.135 176.028 176.117 0.077 0.000 1.327 66 I CA 0.059 61.374 61.300 0.024 0.000 1.100 66 I CB 0.958 38.967 38.000 0.015 0.000 1.025 66 I HN 0.121 nan 8.210 nan 0.000 0.396 67 V N 3.230 123.226 119.914 0.138 0.000 2.372 67 V HA 0.169 4.332 4.120 0.073 0.000 0.261 67 V C 0.168 176.369 176.094 0.179 0.000 1.055 67 V CA -0.355 62.058 62.300 0.189 0.000 0.930 67 V CB 0.190 32.190 31.823 0.296 0.000 1.031 67 V HN 0.214 nan 8.190 nan 0.000 0.479 68 K N 3.880 124.358 120.400 0.130 0.000 2.202 68 K HA 0.287 4.651 4.320 0.073 0.000 0.264 68 K C 0.761 177.441 176.600 0.133 0.000 1.010 68 K CA -0.378 55.975 56.287 0.109 0.000 0.940 68 K CB 0.182 32.720 32.500 0.063 0.000 0.983 68 K HN 0.654 nan 8.250 nan 0.000 0.475 69 N N 1.146 119.919 118.700 0.122 0.000 2.714 69 N HA -0.147 4.637 4.740 0.073 0.000 0.252 69 N C -2.001 173.625 175.510 0.193 0.000 1.014 69 N CA 0.462 53.594 53.050 0.137 0.000 0.735 69 N CB -0.870 37.684 38.487 0.113 0.000 0.924 69 N HN 0.543 nan 8.380 nan 0.000 0.540 70 P HA -0.176 nan 4.420 nan 0.000 0.214 70 P C 1.302 178.719 177.300 0.195 0.000 1.162 70 P CA 1.338 64.621 63.100 0.304 0.000 0.879 70 P CB 0.130 32.018 31.700 0.312 0.000 0.786 71 R N 0.056 120.620 120.500 0.107 0.000 2.075 71 R HA -0.019 4.365 4.340 0.073 0.000 0.232 71 R C 2.750 179.030 176.300 -0.032 0.000 1.126 71 R CA 1.606 57.706 56.100 0.001 0.000 0.963 71 R CB -1.093 29.227 30.300 0.033 0.000 0.858 71 R HN 0.171 nan 8.270 nan 0.000 0.435 72 S N 0.451 116.183 115.700 0.053 0.000 2.370 72 S HA -0.125 4.389 4.470 0.073 0.000 0.226 72 S C 2.097 176.729 174.600 0.054 0.000 1.033 72 S CA 1.372 59.628 58.200 0.094 0.000 1.011 72 S CB -0.178 63.127 63.200 0.176 0.000 0.852 72 S HN 0.080 nan 8.310 nan 0.000 0.457 73 V N 1.303 121.284 119.914 0.112 0.000 2.302 73 V HA -0.037 4.127 4.120 0.073 0.000 0.243 73 V C 2.642 178.564 176.094 -0.287 0.000 1.036 73 V CA 1.800 64.102 62.300 0.003 0.000 1.020 73 V CB -1.399 30.605 31.823 0.303 0.000 0.657 73 V HN 0.570 nan 8.190 nan 0.000 0.453 74 G N -0.412 108.116 108.800 -0.453 0.000 2.462 74 G HA2 -0.306 3.697 3.960 0.073 0.000 0.220 74 G HA3 -0.306 3.697 3.960 0.073 0.000 0.220 74 G C 1.606 176.253 174.900 -0.422 0.000 1.121 74 G CA 1.182 45.649 45.100 -1.054 0.000 0.758 74 G HN 0.432 nan 8.290 nan 0.000 0.559 75 K N 0.742 120.916 120.400 -0.377 0.000 2.186 75 K HA 0.345 4.709 4.320 0.073 0.000 0.202 75 K C 2.650 179.029 176.600 -0.370 0.000 1.052 75 K CA 1.053 57.127 56.287 -0.356 0.000 0.965 75 K CB -0.430 31.937 32.500 -0.221 0.000 0.746 75 K HN 0.116 nan 8.250 nan 0.000 0.457 76 A N -0.161 122.351 122.820 -0.513 0.000 1.972 76 A HA -0.115 4.249 4.320 0.073 0.000 0.219 76 A C 2.127 179.469 177.584 -0.404 0.000 1.169 76 A CA 2.124 53.723 52.037 -0.731 0.000 0.635 76 A CB -0.617 17.306 19.000 -1.795 0.000 0.810 76 A HN 0.302 nan 8.150 nan 0.000 0.446 77 S N -1.140 114.367 115.700 -0.322 0.000 2.436 77 S HA -0.061 4.452 4.470 0.073 0.000 0.228 77 S C 1.866 176.327 174.600 -0.231 0.000 1.014 77 S CA 0.974 59.147 58.200 -0.045 0.000 0.950 77 S CB -0.049 63.319 63.200 0.279 0.000 0.784 77 S HN 0.748 nan 8.310 nan 0.000 0.504 78 E N 1.404 121.176 120.200 -0.713 0.000 2.046 78 E HA -0.142 4.252 4.350 0.073 0.000 0.190 78 E C 2.036 178.284 176.600 -0.587 0.000 0.982 78 E CA 0.754 56.349 56.400 -1.341 0.000 0.800 78 E CB -0.045 28.675 29.700 -1.632 0.000 0.756 78 E HN 0.512 nan 8.360 nan 0.000 0.449 79 Q N 0.424 120.022 119.800 -0.337 0.000 1.985 79 Q HA -0.233 4.151 4.340 0.073 0.000 0.207 79 Q C 2.410 178.360 176.000 -0.083 0.000 0.996 79 Q CA 1.775 57.497 55.803 -0.136 0.000 0.851 79 Q CB -0.420 28.348 28.738 0.050 0.000 0.921 79 Q HN 0.271 nan 8.270 nan 0.000 0.418 80 L N 0.903 122.125 121.223 -0.001 0.000 2.081 80 L HA -0.221 4.163 4.340 0.073 0.000 0.212 80 L C 2.152 179.026 176.870 0.006 0.000 1.080 80 L CA 2.199 57.062 54.840 0.039 0.000 0.754 80 L CB -0.908 41.212 42.059 0.101 0.000 0.893 80 L HN 0.217 nan 8.230 nan 0.000 0.433 81 A N -0.486 122.311 122.820 -0.037 0.000 1.865 81 A HA -0.077 4.287 4.320 0.073 0.000 0.217 81 A C 2.356 179.938 177.584 -0.002 0.000 1.191 81 A CA 1.781 53.830 52.037 0.020 0.000 0.623 81 A CB -1.655 17.354 19.000 0.015 0.000 0.826 81 A HN 0.540 nan 8.150 nan 0.000 0.444 82 G N -0.080 108.680 108.800 -0.067 0.000 2.639 82 G HA2 -0.293 3.710 3.960 0.073 0.000 0.216 82 G HA3 -0.293 3.710 3.960 0.073 0.000 0.216 82 G C 1.544 176.427 174.900 -0.028 0.000 1.267 82 G CA 1.586 46.659 45.100 -0.046 0.000 0.801 82 G HN 0.472 nan 8.290 nan 0.000 0.592 83 K N 0.059 120.435 120.400 -0.039 0.000 2.071 83 K HA -0.140 4.224 4.320 0.073 0.000 0.217 83 K C 2.429 178.976 176.600 -0.088 0.000 1.054 83 K CA 1.297 57.551 56.287 -0.055 0.000 0.937 83 K CB -1.239 31.230 32.500 -0.053 0.000 0.719 83 K HN 0.196 nan 8.250 nan 0.000 0.454 84 V N 0.445 120.331 119.914 -0.047 0.000 2.688 84 V HA -0.255 3.909 4.120 0.073 0.000 0.256 84 V C 2.047 178.133 176.094 -0.014 0.000 1.084 84 V CA 1.907 64.185 62.300 -0.037 0.000 1.103 84 V CB -0.747 31.105 31.823 0.047 0.000 0.688 84 V HN 0.444 nan 8.190 nan 0.000 0.480 85 A N -0.419 122.406 122.820 0.009 0.000 2.021 85 A HA -0.080 4.283 4.320 0.073 0.000 0.216 85 A C 2.158 179.744 177.584 0.004 0.000 1.163 85 A CA 1.232 53.291 52.037 0.036 0.000 0.676 85 A CB -0.248 18.779 19.000 0.045 0.000 0.818 85 A HN 0.502 nan 8.150 nan 0.000 0.453 86 E N 0.392 120.573 120.200 -0.032 0.000 2.106 86 E HA -0.129 4.265 4.350 0.073 0.000 0.192 86 E C 1.945 178.509 176.600 -0.059 0.000 0.984 86 E CA 1.743 58.130 56.400 -0.022 0.000 0.806 86 E CB -0.409 29.292 29.700 0.001 0.000 0.750 86 E HN 0.498 nan 8.360 nan 0.000 0.458 87 V N -0.627 119.154 119.914 -0.221 0.000 2.453 87 V HA -0.026 4.138 4.120 0.073 0.000 0.247 87 V C 2.114 178.163 176.094 -0.075 0.000 1.048 87 V CA 1.897 64.028 62.300 -0.282 0.000 1.049 87 V CB -0.476 31.022 31.823 -0.541 0.000 0.672 87 V HN 0.049 nan 8.190 nan 0.000 0.457 88 K N 0.545 120.924 120.400 -0.035 0.000 2.439 88 K HA -0.008 4.356 4.320 0.073 0.000 0.197 88 K C 2.125 178.781 176.600 0.094 0.000 1.041 88 K CA 1.265 57.593 56.287 0.069 0.000 0.970 88 K CB -0.337 32.255 32.500 0.152 0.000 0.773 88 K HN 0.616 nan 8.250 nan 0.000 0.479 89 K N -0.184 120.244 120.400 0.047 0.000 2.137 89 K HA 0.046 4.410 4.320 0.073 0.000 0.202 89 K C 0.410 177.044 176.600 0.056 0.000 1.052 89 K CA 0.813 57.127 56.287 0.044 0.000 0.961 89 K CB 0.228 32.748 32.500 0.034 0.000 0.741 89 K HN 0.070 nan 8.250 nan 0.000 0.452 90 N N 0.682 119.424 118.700 0.071 0.000 2.362 90 N HA 0.054 4.838 4.740 0.073 0.000 0.211 90 N C -0.239 175.317 175.510 0.077 0.000 1.170 90 N CA 0.725 53.828 53.050 0.089 0.000 0.828 90 N CB 0.633 39.214 38.487 0.156 0.000 1.034 90 N HN 0.330 nan 8.380 nan 0.000 0.475 91 G N 1.321 110.165 108.800 0.073 0.000 2.371 91 G HA2 -0.328 3.676 3.960 0.073 0.000 0.299 91 G HA3 -0.328 3.676 3.960 0.073 0.000 0.299 91 G C -0.146 174.792 174.900 0.064 0.000 1.014 91 G CA 0.220 45.366 45.100 0.078 0.000 1.097 91 G HN 0.403 nan 8.290 nan 0.000 0.512 92 R N -0.853 119.678 120.500 0.052 0.000 2.808 92 R HA 0.590 4.974 4.340 0.073 0.000 0.272 92 R C 0.051 176.349 176.300 -0.003 0.000 0.995 92 R CA -1.345 54.773 56.100 0.030 0.000 0.917 92 R CB 1.245 31.573 30.300 0.047 0.000 1.217 92 R HN 0.102 nan 8.270 nan 0.000 0.471 93 I N 1.957 122.530 120.570 0.004 0.000 2.496 93 I HA 0.038 4.252 4.170 0.073 0.000 0.285 93 I C 0.752 176.847 176.117 -0.037 0.000 1.080 93 I CA -0.055 61.248 61.300 0.004 0.000 1.404 93 I CB 0.861 38.960 38.000 0.165 0.000 1.403 93 I HN 0.650 nan 8.210 nan 0.000 0.539 94 S N 7.307 122.945 115.700 -0.103 0.000 2.465 94 S HA 0.502 5.016 4.470 0.073 0.000 0.279 94 S C -0.400 174.184 174.600 -0.026 0.000 1.201 94 S CA -0.747 57.392 58.200 -0.102 0.000 1.053 94 S CB 1.062 64.183 63.200 -0.132 0.000 0.953 94 S HN 0.558 nan 8.310 nan 0.000 0.488 95 L N 4.547 125.770 121.223 -0.001 0.000 2.295 95 L HA 0.539 4.923 4.340 0.073 0.000 0.281 95 L C -1.341 175.550 176.870 0.036 0.000 1.018 95 L CA -0.722 54.152 54.840 0.056 0.000 0.841 95 L CB 1.081 43.184 42.059 0.073 0.000 1.218 95 L HN 0.615 nan 8.230 nan 0.000 0.424 96 V N 6.708 126.650 119.914 0.047 0.000 2.275 96 V HA 0.240 4.404 4.120 0.073 0.000 0.272 96 V C 0.330 176.464 176.094 0.066 0.000 1.028 96 V CA -0.435 61.904 62.300 0.064 0.000 0.810 96 V CB 1.157 33.038 31.823 0.096 0.000 1.043 96 V HN 0.598 nan 8.190 nan 0.000 0.453 97 L N 5.309 126.569 121.223 0.062 0.000 2.454 97 L HA 0.401 4.784 4.340 0.073 0.000 0.284 97 L C 1.258 178.181 176.870 0.089 0.000 1.139 97 L CA 0.262 55.137 54.840 0.058 0.000 0.911 97 L CB -0.041 42.048 42.059 0.050 0.000 1.262 97 L HN 0.695 nan 8.230 nan 0.000 0.453 98 G N 1.697 110.554 108.800 0.095 0.000 2.509 98 G HA2 0.549 4.553 3.960 0.073 0.000 0.269 98 G HA3 0.549 4.553 3.960 0.073 0.000 0.269 98 G C 0.508 175.496 174.900 0.147 0.000 1.416 98 G CA 0.215 45.400 45.100 0.142 0.000 1.052 98 G HN 0.595 nan 8.290 nan 0.000 0.542 99 G N -0.807 108.108 108.800 0.191 0.000 2.583 99 G HA2 0.312 4.316 3.960 0.073 0.000 0.214 99 G HA3 0.312 4.316 3.960 0.073 0.000 0.214 99 G C -0.091 174.910 174.900 0.167 0.000 2.072 99 G CA 0.378 45.578 45.100 0.166 0.000 0.745 99 G HN 0.730 nan 8.290 nan 0.000 0.762 100 D N -0.868 119.661 120.400 0.214 0.000 2.225 100 D HA 0.111 4.795 4.640 0.073 0.000 0.249 100 D C -0.179 176.333 176.300 0.353 0.000 1.052 100 D CA -0.501 53.659 54.000 0.266 0.000 0.909 100 D CB 1.728 42.662 40.800 0.223 0.000 1.186 100 D HN 0.463 nan 8.370 nan 0.000 0.431 101 H N 0.072 119.297 119.070 0.257 0.000 2.571 101 H HA -0.095 4.504 4.556 0.072 0.000 0.283 101 H C 1.763 177.256 175.328 0.275 0.000 1.075 101 H CA 0.325 56.508 56.048 0.225 0.000 1.191 101 H CB 0.399 30.289 29.762 0.213 0.000 1.309 101 H HN 0.455 nan 8.280 nan 0.000 0.628 102 S N -0.489 115.453 115.700 0.404 0.000 2.458 102 S HA -0.042 4.472 4.470 0.073 0.000 0.223 102 S C 1.925 176.657 174.600 0.221 0.000 1.019 102 S CA -0.007 58.370 58.200 0.294 0.000 0.937 102 S CB -0.079 63.319 63.200 0.331 0.000 0.788 102 S HN 0.463 nan 8.310 nan 0.000 0.511 103 L N 1.415 122.779 121.223 0.234 0.000 2.349 103 L HA -0.017 4.366 4.340 0.073 0.000 0.220 103 L C 3.017 180.005 176.870 0.197 0.000 1.130 103 L CA 0.811 55.737 54.840 0.144 0.000 0.791 103 L CB -0.756 41.397 42.059 0.157 0.000 0.918 103 L HN 0.498 nan 8.230 nan 0.000 0.444 104 A N 0.640 123.619 122.820 0.265 0.000 1.986 104 A HA -0.226 4.138 4.320 0.073 0.000 0.220 104 A C 2.196 179.914 177.584 0.224 0.000 1.171 104 A CA 1.643 53.844 52.037 0.272 0.000 0.640 104 A CB -0.620 18.570 19.000 0.317 0.000 0.811 104 A HN 0.419 nan 8.150 nan 0.000 0.451 105 I N -0.509 120.177 120.570 0.193 0.000 2.208 105 I HA -0.238 3.975 4.170 0.073 0.000 0.245 105 I C 2.685 178.951 176.117 0.247 0.000 1.097 105 I CA 1.208 62.610 61.300 0.171 0.000 1.363 105 I CB -0.729 37.335 38.000 0.107 0.000 1.051 105 I HN 0.406 nan 8.210 nan 0.000 0.413 106 G N -0.280 108.678 108.800 0.263 0.000 2.434 106 G HA2 -0.282 3.721 3.960 0.073 0.000 0.214 106 G HA3 -0.282 3.721 3.960 0.073 0.000 0.214 106 G C 1.724 176.743 174.900 0.198 0.000 1.202 106 G CA 0.955 46.212 45.100 0.262 0.000 0.788 106 G HN 0.378 nan 8.290 nan 0.000 0.539 107 S N 0.629 116.437 115.700 0.180 0.000 2.377 107 S HA -0.170 4.344 4.470 0.073 0.000 0.224 107 S C 2.418 177.100 174.600 0.136 0.000 1.042 107 S CA 1.629 59.944 58.200 0.191 0.000 1.086 107 S CB -0.461 62.905 63.200 0.276 0.000 0.995 107 S HN 0.325 nan 8.310 nan 0.000 0.428 108 I N 1.231 121.795 120.570 -0.011 0.000 2.502 108 I HA -0.160 4.054 4.170 0.073 0.000 0.258 108 I C 2.423 178.555 176.117 0.026 0.000 1.172 108 I CA 0.870 62.075 61.300 -0.158 0.000 1.430 108 I CB -0.507 37.396 38.000 -0.161 0.000 1.086 108 I HN 0.307 nan 8.210 nan 0.000 0.440 109 S N 0.959 116.736 115.700 0.128 0.000 2.325 109 S HA -0.063 4.451 4.470 0.073 0.000 0.213 109 S C 2.202 176.907 174.600 0.175 0.000 1.031 109 S CA 1.348 59.658 58.200 0.184 0.000 0.984 109 S CB -0.795 62.616 63.200 0.353 0.000 0.939 109 S HN 0.579 nan 8.310 nan 0.000 0.438 110 G N 0.510 109.416 108.800 0.177 0.000 2.450 110 G HA2 -0.277 3.726 3.960 0.073 0.000 0.220 110 G HA3 -0.277 3.726 3.960 0.073 0.000 0.220 110 G C 1.151 176.169 174.900 0.198 0.000 1.130 110 G CA 1.225 46.413 45.100 0.147 0.000 0.760 110 G HN 0.679 nan 8.290 nan 0.000 0.557 111 H N 0.473 119.601 119.070 0.097 0.000 2.293 111 H HA 0.029 4.629 4.556 0.072 0.000 0.300 111 H C 2.871 178.283 175.328 0.140 0.000 1.082 111 H CA 1.004 57.133 56.048 0.135 0.000 1.308 111 H CB 0.064 29.911 29.762 0.142 0.000 1.375 111 H HN 0.333 nan 8.280 nan 0.000 0.495 112 A N 1.613 124.497 122.820 0.106 0.000 1.940 112 A HA -0.183 4.180 4.320 0.073 0.000 0.219 112 A C 2.344 179.967 177.584 0.065 0.000 1.176 112 A CA 1.260 53.307 52.037 0.017 0.000 0.631 112 A CB -0.410 18.584 19.000 -0.009 0.000 0.814 112 A HN 0.426 nan 8.150 nan 0.000 0.446 113 R N -0.437 120.118 120.500 0.092 0.000 2.133 113 R HA -0.151 4.233 4.340 0.073 0.000 0.247 113 R C 1.967 178.294 176.300 0.046 0.000 1.151 113 R CA 1.704 57.847 56.100 0.072 0.000 0.971 113 R CB -1.039 29.311 30.300 0.085 0.000 0.866 113 R HN 0.494 nan 8.270 nan 0.000 0.447 114 V N -0.550 119.409 119.914 0.075 0.000 2.341 114 V HA -0.091 4.072 4.120 0.073 0.000 0.240 114 V C 0.361 176.372 176.094 -0.138 0.000 1.035 114 V CA 1.209 63.499 62.300 -0.017 0.000 1.033 114 V CB -0.382 31.482 31.823 0.067 0.000 0.678 114 V HN 0.280 nan 8.190 nan 0.000 0.464 115 H N 1.288 120.403 119.070 0.075 0.000 2.482 115 H HA 0.263 4.863 4.556 0.074 0.000 0.231 115 H C -1.818 173.478 175.328 -0.054 0.000 1.612 115 H CA -1.935 54.123 56.048 0.017 0.000 1.279 115 H CB 0.342 30.129 29.762 0.040 0.000 1.562 115 H HN 0.261 nan 8.280 nan 0.000 0.553 116 P HA -0.185 nan 4.420 nan 0.000 0.227 116 P C 0.514 177.812 177.300 -0.004 0.000 1.145 116 P CA 1.079 64.182 63.100 0.004 0.000 0.769 116 P CB 0.480 32.180 31.700 0.001 0.000 0.769 117 D N -0.433 119.980 120.400 0.020 0.000 2.339 117 D HA -0.006 4.678 4.640 0.073 0.000 0.217 117 D C 1.048 177.343 176.300 -0.008 0.000 1.050 117 D CA -0.196 53.810 54.000 0.010 0.000 0.856 117 D CB -0.873 39.945 40.800 0.030 0.000 0.922 117 D HN 0.100 nan 8.370 nan 0.000 0.518 118 L N -0.044 121.152 121.223 -0.044 0.000 2.489 118 L HA 0.489 4.873 4.340 0.073 0.000 0.285 118 L C 0.527 177.375 176.870 -0.038 0.000 1.259 118 L CA -0.237 54.553 54.840 -0.083 0.000 0.828 118 L CB -0.216 41.675 42.059 -0.279 0.000 1.094 118 L HN -0.038 nan 8.230 nan 0.000 0.524 119 G N 0.248 109.049 108.800 0.002 0.000 2.482 119 G HA2 0.664 4.667 3.960 0.073 0.000 0.317 119 G HA3 0.664 4.667 3.960 0.073 0.000 0.317 119 G C -1.304 173.650 174.900 0.089 0.000 1.241 119 G CA -0.695 44.426 45.100 0.035 0.000 0.967 119 G HN 0.683 nan 8.290 nan 0.000 0.482 120 V N 1.173 121.151 119.914 0.106 0.000 2.628 120 V HA 0.533 4.697 4.120 0.073 0.000 0.306 120 V C -0.766 175.428 176.094 0.167 0.000 1.045 120 V CA -0.744 61.658 62.300 0.170 0.000 0.905 120 V CB 1.691 33.618 31.823 0.173 0.000 0.997 120 V HN 0.582 nan 8.190 nan 0.000 0.436 121 I N 3.549 124.234 120.570 0.191 0.000 2.420 121 I HA 0.270 4.483 4.170 0.073 0.000 0.282 121 I C -0.645 175.598 176.117 0.210 0.000 1.019 121 I CA -0.208 61.196 61.300 0.174 0.000 1.130 121 I CB 1.361 39.435 38.000 0.124 0.000 1.262 121 I HN 0.705 nan 8.210 nan 0.000 0.454 122 W N 7.987 129.309 121.300 0.036 0.000 2.292 122 W HA 0.470 5.172 4.660 0.070 0.000 0.352 122 W C -1.079 175.510 176.519 0.117 0.000 0.962 122 W CA -0.632 56.765 57.345 0.087 0.000 1.496 122 W CB 1.198 30.658 29.460 -0.000 0.000 1.381 122 W HN 0.109 nan 8.180 nan 0.000 0.363 123 V N 7.146 127.043 119.914 -0.029 0.000 2.408 123 V HA 0.192 4.355 4.120 0.073 0.000 0.267 123 V C 0.046 176.011 176.094 -0.216 0.000 1.047 123 V CA 0.581 62.766 62.300 -0.192 0.000 0.937 123 V CB 0.892 32.336 31.823 -0.632 0.000 0.999 123 V HN 0.423 nan 8.190 nan 0.000 0.472 124 D N 3.410 123.837 120.400 0.045 0.000 2.720 124 D HA 0.325 5.009 4.640 0.073 0.000 0.239 124 D C 0.301 176.624 176.300 0.039 0.000 1.218 124 D CA -0.004 54.058 54.000 0.104 0.000 0.748 124 D CB 2.258 43.356 40.800 0.497 0.000 1.387 124 D HN 0.402 nan 8.370 nan 0.000 0.438 125 A N 1.623 124.356 122.820 -0.145 0.000 2.206 125 A HA 0.120 4.484 4.320 0.073 0.000 0.211 125 A C 0.218 177.508 177.584 -0.490 0.000 1.158 125 A CA 0.976 52.806 52.037 -0.345 0.000 0.761 125 A CB -0.322 18.385 19.000 -0.489 0.000 0.801 125 A HN 0.516 nan 8.150 nan 0.000 0.473 126 H N -2.533 116.590 119.070 0.089 0.000 2.690 126 H HA 0.359 4.961 4.556 0.077 0.000 0.368 126 H C 1.281 176.590 175.328 -0.032 0.000 1.150 126 H CA -0.091 55.965 56.048 0.014 0.000 1.174 126 H CB 1.525 31.308 29.762 0.035 0.000 1.684 126 H HN 0.148 nan 8.280 nan 0.000 0.538 127 T N -1.989 112.471 114.554 -0.156 0.000 2.904 127 T HA -0.103 4.291 4.350 0.073 0.000 0.267 127 T C 0.295 174.791 174.700 -0.340 0.000 1.059 127 T CA 0.734 62.510 62.100 -0.541 0.000 1.137 127 T CB -0.192 68.289 68.868 -0.645 0.000 0.879 127 T HN 0.747 nan 8.240 nan 0.000 0.467 128 D N 0.322 120.632 120.400 -0.150 0.000 2.723 128 D HA -0.138 4.546 4.640 0.073 0.000 0.236 128 D C -0.063 176.113 176.300 -0.207 0.000 1.138 128 D CA 0.449 54.368 54.000 -0.136 0.000 0.676 128 D CB -1.662 39.107 40.800 -0.051 0.000 1.069 128 D HN 0.613 nan 8.370 nan 0.000 0.430 129 I N -0.718 119.762 120.570 -0.150 0.000 3.658 129 I HA 0.034 4.248 4.170 0.073 0.000 0.328 129 I C -0.037 176.048 176.117 -0.054 0.000 1.567 129 I CA -0.315 60.920 61.300 -0.107 0.000 1.078 129 I CB 0.138 38.080 38.000 -0.096 0.000 1.267 129 I HN -0.148 nan 8.210 nan 0.000 0.495 130 N N 1.739 120.423 118.700 -0.027 0.000 2.525 130 N HA 0.195 4.978 4.740 0.073 0.000 0.271 130 N C 0.218 175.738 175.510 0.016 0.000 1.194 130 N CA 0.254 53.302 53.050 -0.003 0.000 0.964 130 N CB 1.276 39.771 38.487 0.013 0.000 1.126 130 N HN 0.279 nan 8.380 nan 0.000 0.452 131 T N -1.696 112.853 114.554 -0.008 0.000 2.897 131 T HA 0.406 4.800 4.350 0.073 0.000 0.278 131 T C -1.928 172.778 174.700 0.010 0.000 0.981 131 T CA -1.695 60.376 62.100 -0.048 0.000 0.973 131 T CB 1.606 70.417 68.868 -0.095 0.000 1.092 131 T HN 0.129 nan 8.240 nan 0.000 0.543 132 P HA 0.141 nan 4.420 nan 0.000 0.228 132 P C 0.844 178.208 177.300 0.107 0.000 1.151 132 P CA 0.763 63.930 63.100 0.112 0.000 0.770 132 P CB -0.085 31.696 31.700 0.135 0.000 0.786 133 L N -2.346 118.904 121.223 0.045 0.000 2.693 133 L HA 0.207 4.591 4.340 0.073 0.000 0.235 133 L C 1.670 178.543 176.870 0.005 0.000 1.127 133 L CA 0.699 55.554 54.840 0.024 0.000 0.914 133 L CB -0.507 41.558 42.059 0.011 0.000 1.193 133 L HN 0.052 nan 8.230 nan 0.000 0.502 134 T N -5.917 108.641 114.554 0.008 0.000 2.955 134 T HA 0.003 4.397 4.350 0.073 0.000 0.251 134 T C 1.026 175.732 174.700 0.009 0.000 1.002 134 T CA 0.027 62.127 62.100 0.000 0.000 0.970 134 T CB 0.076 68.942 68.868 -0.003 0.000 1.091 134 T HN -0.013 nan 8.240 nan 0.000 0.495 135 T N 2.965 117.535 114.554 0.027 0.000 2.866 135 T HA 0.205 4.599 4.350 0.073 0.000 0.293 135 T C 1.471 176.187 174.700 0.028 0.000 1.005 135 T CA 1.023 63.146 62.100 0.037 0.000 1.162 135 T CB 0.637 69.546 68.868 0.068 0.000 0.968 135 T HN 0.613 nan 8.240 nan 0.000 0.530 136 T N 1.825 116.391 114.554 0.020 0.000 2.904 136 T HA -0.028 4.366 4.350 0.073 0.000 0.243 136 T C 2.410 177.123 174.700 0.022 0.000 1.024 136 T CA 0.773 62.881 62.100 0.014 0.000 1.158 136 T CB -0.858 68.013 68.868 0.005 0.000 0.867 136 T HN 0.663 nan 8.240 nan 0.000 0.429 137 S N 1.776 117.493 115.700 0.028 0.000 2.370 137 S HA 0.166 4.680 4.470 0.073 0.000 0.226 137 S C 2.174 176.800 174.600 0.044 0.000 1.033 137 S CA 1.266 59.487 58.200 0.035 0.000 1.011 137 S CB -1.376 61.853 63.200 0.048 0.000 0.852 137 S HN 1.655 nan 8.310 nan 0.000 0.457 138 G N 1.220 110.056 108.800 0.060 0.000 2.141 138 G HA2 -0.194 3.810 3.960 0.073 0.000 0.231 138 G HA3 -0.194 3.810 3.960 0.073 0.000 0.231 138 G C -0.284 174.672 174.900 0.095 0.000 0.984 138 G CA -0.046 45.099 45.100 0.075 0.000 0.660 138 G HN 0.559 nan 8.290 nan 0.000 0.525 139 N N -0.054 118.713 118.700 0.112 0.000 2.498 139 N HA 0.457 5.241 4.740 0.073 0.000 0.287 139 N C 1.476 177.109 175.510 0.205 0.000 1.097 139 N CA -0.438 52.691 53.050 0.131 0.000 0.973 139 N CB 1.550 40.099 38.487 0.103 0.000 1.153 139 N HN 0.097 nan 8.380 nan 0.000 0.472 140 L N 1.100 122.434 121.223 0.184 0.000 2.291 140 L HA -0.100 4.283 4.340 0.073 0.000 0.214 140 L C 2.027 179.038 176.870 0.235 0.000 1.120 140 L CA 0.811 55.755 54.840 0.173 0.000 0.799 140 L CB -0.386 41.763 42.059 0.150 0.000 0.925 140 L HN 0.713 nan 8.230 nan 0.000 0.446 141 H N -2.227 116.915 119.070 0.120 0.000 2.560 141 H HA -0.007 4.593 4.556 0.073 0.000 0.283 141 H C 1.457 176.881 175.328 0.159 0.000 1.028 141 H CA 0.589 56.736 56.048 0.166 0.000 1.221 141 H CB -0.027 29.836 29.762 0.169 0.000 1.363 141 H HN 0.203 nan 8.280 nan 0.000 0.594 142 G N 0.057 108.916 108.800 0.099 0.000 3.899 142 G HA2 0.130 4.133 3.960 0.073 0.000 0.293 142 G HA3 0.130 4.133 3.960 0.073 0.000 0.293 142 G C 0.283 175.195 174.900 0.021 0.000 1.054 142 G CA -0.348 44.726 45.100 -0.045 0.000 0.846 142 G HN 0.536 nan 8.290 nan 0.000 0.525 143 Q N -0.216 119.622 119.800 0.064 0.000 2.040 143 Q HA 0.098 4.482 4.340 0.073 0.000 0.212 143 Q C -1.358 174.711 176.000 0.115 0.000 0.766 143 Q CA -0.625 55.235 55.803 0.095 0.000 0.967 143 Q CB 0.874 29.732 28.738 0.199 0.000 1.202 143 Q HN 0.245 nan 8.270 nan 0.000 0.446 144 P HA -0.218 nan 4.420 nan 0.000 0.216 144 P C 1.448 178.789 177.300 0.068 0.000 1.154 144 P CA 1.346 64.474 63.100 0.045 0.000 0.865 144 P CB 0.095 31.904 31.700 0.182 0.000 0.789 145 V N 1.335 121.183 119.914 -0.111 0.000 2.332 145 V HA -0.221 3.942 4.120 0.073 0.000 0.248 145 V C 3.028 179.096 176.094 -0.043 0.000 1.055 145 V CA 2.497 64.694 62.300 -0.171 0.000 1.038 145 V CB -1.909 29.669 31.823 -0.407 0.000 0.651 145 V HN 0.329 nan 8.190 nan 0.000 0.450 146 S N -0.242 115.460 115.700 0.003 0.000 2.469 146 S HA -0.147 4.367 4.470 0.073 0.000 0.238 146 S C 1.726 176.258 174.600 -0.114 0.000 0.998 146 S CA 1.382 59.548 58.200 -0.055 0.000 0.957 146 S CB -0.601 62.546 63.200 -0.089 0.000 0.764 146 S HN 0.494 nan 8.310 nan 0.000 0.514 147 F N 1.043 120.894 119.950 -0.166 0.000 2.473 147 F HA 0.413 4.984 4.527 0.072 0.000 0.294 147 F C 1.922 177.630 175.800 -0.155 0.000 1.103 147 F CA 0.276 58.156 58.000 -0.200 0.000 1.442 147 F CB -0.202 38.645 39.000 -0.255 0.000 1.097 147 F HN 0.184 nan 8.300 nan 0.000 0.547 148 L N -0.860 120.408 121.223 0.075 0.000 2.307 148 L HA 0.054 4.437 4.340 0.073 0.000 0.211 148 L C 0.742 177.596 176.870 -0.026 0.000 1.099 148 L CA 0.152 55.004 54.840 0.019 0.000 0.816 148 L CB -0.135 41.944 42.059 0.035 0.000 0.952 148 L HN -0.036 nan 8.230 nan 0.000 0.455 149 L N 1.097 122.292 121.223 -0.047 0.000 2.477 149 L HA -0.026 4.357 4.340 0.073 0.000 0.272 149 L C 1.327 178.156 176.870 -0.069 0.000 1.157 149 L CA 0.236 55.038 54.840 -0.062 0.000 0.889 149 L CB 0.806 42.821 42.059 -0.073 0.000 1.158 149 L HN 0.126 nan 8.230 nan 0.000 0.473 150 K N 2.272 122.638 120.400 -0.057 0.000 2.002 150 K HA -0.191 4.173 4.320 0.073 0.000 0.209 150 K C 1.434 177.998 176.600 -0.060 0.000 1.048 150 K CA 1.591 57.845 56.287 -0.056 0.000 0.930 150 K CB 0.092 32.566 32.500 -0.043 0.000 0.714 150 K HN 0.575 nan 8.250 nan 0.000 0.438 151 E N 0.665 120.832 120.200 -0.055 0.000 2.331 151 E HA -0.149 4.245 4.350 0.073 0.000 0.199 151 E C 1.358 177.919 176.600 -0.064 0.000 1.008 151 E CA 0.594 56.961 56.400 -0.055 0.000 0.843 151 E CB 0.028 29.698 29.700 -0.051 0.000 0.761 151 E HN 0.064 nan 8.360 nan 0.000 0.507 152 L N 0.213 121.389 121.223 -0.078 0.000 2.529 152 L HA 0.129 4.513 4.340 0.073 0.000 0.223 152 L C 0.661 177.461 176.870 -0.117 0.000 1.113 152 L CA 0.462 55.245 54.840 -0.095 0.000 0.861 152 L CB -0.118 41.875 42.059 -0.110 0.000 1.012 152 L HN -0.127 nan 8.230 nan 0.000 0.461 153 K N -0.614 119.719 120.400 -0.111 0.000 2.489 153 K HA 0.266 4.630 4.320 0.073 0.000 0.278 153 K C 1.184 177.725 176.600 -0.098 0.000 1.000 153 K CA 1.028 57.244 56.287 -0.119 0.000 1.012 153 K CB 0.107 32.551 32.500 -0.094 0.000 0.903 153 K HN 0.302 nan 8.250 nan 0.000 0.485 154 G N 3.480 112.217 108.800 -0.104 0.000 2.308 154 G HA2 -0.225 3.778 3.960 0.073 0.000 0.221 154 G HA3 -0.225 3.778 3.960 0.073 0.000 0.221 154 G C 0.880 175.732 174.900 -0.080 0.000 1.032 154 G CA 0.141 45.194 45.100 -0.078 0.000 0.623 154 G HN 0.602 nan 8.290 nan 0.000 0.506 155 K N 0.145 120.487 120.400 -0.097 0.000 2.211 155 K HA 0.293 4.657 4.320 0.073 0.000 0.201 155 K C 1.266 177.788 176.600 -0.129 0.000 1.052 155 K CA 0.384 56.617 56.287 -0.091 0.000 0.973 155 K CB 0.161 32.611 32.500 -0.083 0.000 0.766 155 K HN 0.434 nan 8.250 nan 0.000 0.466 156 I N 4.756 125.204 120.570 -0.203 0.000 2.496 156 I HA 0.078 4.292 4.170 0.073 0.000 0.285 156 I C -1.598 174.382 176.117 -0.227 0.000 1.080 156 I CA -2.469 58.646 61.300 -0.309 0.000 1.404 156 I CB 0.006 37.690 38.000 -0.526 0.000 1.403 156 I HN -0.000 nan 8.210 nan 0.000 0.539 157 P HA 0.198 nan 4.420 nan 0.000 0.297 157 P C -0.794 176.401 177.300 -0.175 0.000 1.303 157 P CA -0.492 62.562 63.100 -0.077 0.000 0.753 157 P CB 1.071 32.840 31.700 0.114 0.000 1.281 158 D N 0.065 120.392 120.400 -0.122 0.000 2.456 158 D HA 0.273 4.956 4.640 0.073 0.000 0.219 158 D C -0.431 175.621 176.300 -0.413 0.000 1.126 158 D CA -0.080 53.818 54.000 -0.171 0.000 0.890 158 D CB 1.021 41.792 40.800 -0.049 0.000 1.025 158 D HN -0.007 nan 8.370 nan 0.000 0.511 159 V N 3.774 123.390 119.914 -0.496 0.000 2.472 159 V HA 0.246 4.410 4.120 0.073 0.000 0.290 159 V C -2.050 173.985 176.094 -0.097 0.000 1.037 159 V CA -1.931 59.950 62.300 -0.698 0.000 0.908 159 V CB 1.646 33.132 31.823 -0.561 0.000 0.985 159 V HN 0.279 nan 8.190 nan 0.000 0.454 160 P HA 0.217 nan 4.420 nan 0.000 0.261 160 P C 0.942 178.336 177.300 0.157 0.000 1.183 160 P CA 1.558 64.713 63.100 0.091 0.000 0.761 160 P CB 0.455 32.225 31.700 0.117 0.000 0.785 161 G N 2.026 110.875 108.800 0.082 0.000 2.259 161 G HA2 -0.249 3.755 3.960 0.073 0.000 0.217 161 G HA3 -0.249 3.755 3.960 0.073 0.000 0.217 161 G C 0.280 175.061 174.900 -0.199 0.000 1.001 161 G CA -0.419 44.608 45.100 -0.122 0.000 0.627 161 G HN 0.427 nan 8.290 nan 0.000 0.501 162 F N 2.344 122.380 119.950 0.143 0.000 2.855 162 F HA 0.362 4.932 4.527 0.073 0.000 0.317 162 F C 1.984 177.642 175.800 -0.236 0.000 1.169 162 F CA 0.335 58.251 58.000 -0.140 0.000 1.299 162 F CB 0.561 39.476 39.000 -0.140 0.000 0.962 162 F HN 0.204 nan 8.300 nan 0.000 0.506 163 S N 0.585 116.372 115.700 0.145 0.000 2.382 163 S HA -0.212 4.301 4.470 0.073 0.000 0.228 163 S C 1.918 176.561 174.600 0.072 0.000 1.027 163 S CA 1.192 59.449 58.200 0.094 0.000 0.991 163 S CB -0.923 62.353 63.200 0.128 0.000 0.823 163 S HN 0.691 nan 8.310 nan 0.000 0.469 164 W N 2.405 123.739 121.300 0.057 0.000 2.392 164 W HA 0.195 4.898 4.660 0.072 0.000 0.279 164 W C 0.049 176.613 176.519 0.076 0.000 1.225 164 W CA -0.145 57.227 57.345 0.046 0.000 1.233 164 W CB -1.414 28.054 29.460 0.014 0.000 1.122 164 W HN 0.010 nan 8.180 nan 0.000 0.561 165 V N 3.186 122.660 119.914 -0.733 0.000 2.673 165 V HA 0.105 4.268 4.120 0.073 0.000 0.303 165 V C 0.312 176.281 176.094 -0.208 0.000 1.046 165 V CA 0.894 62.820 62.300 -0.623 0.000 1.126 165 V CB 0.696 32.139 31.823 -0.634 0.000 0.934 165 V HN 0.011 nan 8.190 nan 0.000 0.487 166 T N 6.569 121.054 114.554 -0.115 0.000 2.890 166 T HA 0.362 4.756 4.350 0.073 0.000 0.295 166 T C -2.595 172.075 174.700 -0.049 0.000 0.993 166 T CA -1.011 61.057 62.100 -0.054 0.000 0.979 166 T CB 1.648 70.514 68.868 -0.002 0.000 0.967 166 T HN 0.458 nan 8.240 nan 0.000 0.441 167 P HA 0.027 nan 4.420 nan 0.000 0.256 167 P C 0.810 178.092 177.300 -0.031 0.000 1.173 167 P CA -0.121 62.949 63.100 -0.050 0.000 0.768 167 P CB 0.018 31.679 31.700 -0.064 0.000 0.758 168 C N 3.438 122.726 119.300 -0.021 0.000 2.520 168 C HA 0.275 4.778 4.460 0.073 0.000 0.291 168 C C 1.068 176.044 174.990 -0.025 0.000 1.364 168 C CA -0.116 58.893 59.018 -0.016 0.000 1.781 168 C CB -1.311 26.425 27.740 -0.006 0.000 2.171 168 C HN 0.525 nan 8.230 nan 0.000 0.516 169 I N 2.211 122.764 120.570 -0.027 0.000 2.488 169 I HA 0.646 4.860 4.170 0.073 0.000 0.299 169 I C 0.050 176.148 176.117 -0.032 0.000 0.984 169 I CA -0.829 60.453 61.300 -0.029 0.000 1.250 169 I CB 0.857 38.842 38.000 -0.026 0.000 1.389 169 I HN 0.345 nan 8.210 nan 0.000 0.488 170 S N 3.452 119.135 115.700 -0.029 0.000 2.651 170 S HA 0.746 5.260 4.470 0.073 0.000 0.291 170 S C 1.173 175.760 174.600 -0.023 0.000 1.141 170 S CA -0.330 57.853 58.200 -0.030 0.000 1.027 170 S CB 1.468 64.650 63.200 -0.029 0.000 1.043 170 S HN 1.109 nan 8.310 nan 0.000 0.530 171 A N 1.721 124.527 122.820 -0.022 0.000 1.997 171 A HA -0.209 4.154 4.320 0.073 0.000 0.221 171 A C 1.971 179.574 177.584 0.032 0.000 1.172 171 A CA 2.017 54.049 52.037 -0.009 0.000 0.645 171 A CB -0.994 17.997 19.000 -0.015 0.000 0.813 171 A HN 0.973 nan 8.150 nan 0.000 0.454 172 K N -1.495 118.921 120.400 0.027 0.000 2.505 172 K HA 0.070 4.434 4.320 0.073 0.000 0.192 172 K C -0.414 176.203 176.600 0.029 0.000 1.025 172 K CA 0.887 57.205 56.287 0.052 0.000 1.086 172 K CB 0.165 32.655 32.500 -0.017 0.000 0.840 172 K HN 0.220 nan 8.250 nan 0.000 0.514 173 D N 1.017 121.437 120.400 0.034 0.000 2.535 173 D HA 0.228 4.911 4.640 0.073 0.000 0.229 173 D C -0.525 175.810 176.300 0.059 0.000 1.238 173 D CA -0.074 53.941 54.000 0.026 0.000 0.824 173 D CB 0.628 41.421 40.800 -0.012 0.000 1.045 173 D HN 0.303 nan 8.370 nan 0.000 0.500 174 I N 0.253 120.866 120.570 0.072 0.000 2.828 174 I HA 0.416 4.629 4.170 0.073 0.000 0.302 174 I C -1.606 174.529 176.117 0.031 0.000 1.101 174 I CA -0.813 60.497 61.300 0.017 0.000 1.031 174 I CB 2.512 40.440 38.000 -0.121 0.000 1.231 174 I HN -0.399 nan 8.210 nan 0.000 0.427 175 V N 5.918 125.846 119.914 0.023 0.000 2.686 175 V HA 0.407 4.571 4.120 0.073 0.000 0.306 175 V C -1.347 174.810 176.094 0.106 0.000 1.065 175 V CA -0.574 61.772 62.300 0.077 0.000 0.894 175 V CB 1.753 33.692 31.823 0.194 0.000 1.004 175 V HN 0.522 nan 8.190 nan 0.000 0.424 176 Y N 4.313 124.743 120.300 0.217 0.000 2.323 176 Y HA 0.708 5.300 4.550 0.071 0.000 0.331 176 Y C 0.230 176.298 175.900 0.279 0.000 1.092 176 Y CA -0.781 57.471 58.100 0.253 0.000 1.150 176 Y CB 1.568 40.133 38.460 0.175 0.000 1.200 176 Y HN 0.411 nan 8.280 nan 0.000 0.472 177 I N 1.813 122.630 120.570 0.412 0.000 2.534 177 I HA 0.447 4.661 4.170 0.073 0.000 0.288 177 I C 0.412 176.632 176.117 0.171 0.000 1.077 177 I CA -0.616 60.854 61.300 0.284 0.000 1.051 177 I CB 2.068 40.178 38.000 0.184 0.000 1.234 177 I HN 0.811 nan 8.210 nan 0.000 0.425 178 G N 5.191 114.078 108.800 0.145 0.000 2.163 178 G HA2 -0.171 3.833 3.960 0.073 0.000 0.213 178 G HA3 -0.171 3.833 3.960 0.073 0.000 0.213 178 G C -0.014 174.903 174.900 0.028 0.000 0.991 178 G CA -0.669 44.470 45.100 0.065 0.000 0.653 178 G HN 0.466 nan 8.290 nan 0.000 0.518 179 L N 0.513 121.763 121.223 0.044 0.000 2.455 179 L HA 0.454 4.838 4.340 0.073 0.000 0.272 179 L C 1.639 178.477 176.870 -0.053 0.000 1.174 179 L CA 0.812 55.625 54.840 -0.046 0.000 0.869 179 L CB 0.578 42.569 42.059 -0.113 0.000 1.130 179 L HN 0.512 nan 8.230 nan 0.000 0.474 180 R N 0.884 121.331 120.500 -0.087 0.000 2.433 180 R HA 0.173 4.556 4.340 0.073 0.000 0.322 180 R C -0.830 175.444 176.300 -0.043 0.000 0.808 180 R CA -0.347 55.719 56.100 -0.057 0.000 1.046 180 R CB 0.257 30.535 30.300 -0.036 0.000 1.740 180 R HN 0.612 nan 8.270 nan 0.000 0.490 181 D N 1.140 121.523 120.400 -0.028 0.000 2.668 181 D HA 0.202 4.885 4.640 0.073 0.000 0.247 181 D C -1.458 174.886 176.300 0.074 0.000 1.268 181 D CA -0.249 53.788 54.000 0.063 0.000 0.842 181 D CB 1.599 42.526 40.800 0.210 0.000 1.399 181 D HN 0.038 nan 8.370 nan 0.000 0.530 182 V N 2.195 122.091 119.914 -0.030 0.000 2.394 182 V HA 0.374 4.538 4.120 0.073 0.000 0.282 182 V C 0.192 176.263 176.094 -0.040 0.000 1.031 182 V CA -0.868 61.396 62.300 -0.061 0.000 0.881 182 V CB 1.570 33.313 31.823 -0.132 0.000 0.982 182 V HN 0.384 nan 8.190 nan 0.000 0.451 183 D N 6.189 126.572 120.400 -0.027 0.000 2.399 183 D HA 0.160 4.844 4.640 0.073 0.000 0.241 183 D C -1.454 174.851 176.300 0.008 0.000 1.133 183 D CA -1.611 52.380 54.000 -0.014 0.000 0.890 183 D CB 1.010 41.800 40.800 -0.016 0.000 1.201 183 D HN 0.249 nan 8.370 nan 0.000 0.432 184 P HA -0.147 nan 4.420 nan 0.000 0.217 184 P C 1.295 178.638 177.300 0.073 0.000 1.151 184 P CA 1.554 64.676 63.100 0.038 0.000 0.849 184 P CB 0.259 31.963 31.700 0.006 0.000 0.787 185 G N -0.803 108.021 108.800 0.041 0.000 2.453 185 G HA2 -0.154 3.850 3.960 0.073 0.000 0.215 185 G HA3 -0.154 3.850 3.960 0.073 0.000 0.215 185 G C 1.424 176.372 174.900 0.080 0.000 1.147 185 G CA 0.244 45.378 45.100 0.056 0.000 0.802 185 G HN 0.264 nan 8.290 nan 0.000 0.535 186 E N -0.413 119.805 120.200 0.029 0.000 2.072 186 E HA -0.120 4.273 4.350 0.073 0.000 0.191 186 E C 2.079 178.661 176.600 -0.030 0.000 0.985 186 E CA 0.517 56.902 56.400 -0.024 0.000 0.801 186 E CB -0.272 29.383 29.700 -0.075 0.000 0.750 186 E HN 0.537 nan 8.360 nan 0.000 0.452 187 H N -0.343 118.680 119.070 -0.079 0.000 2.387 187 H HA -0.180 4.419 4.556 0.073 0.000 0.299 187 H C 2.004 177.313 175.328 -0.032 0.000 1.090 187 H CA 1.459 57.445 56.048 -0.104 0.000 1.332 187 H CB 0.010 29.721 29.762 -0.085 0.000 1.386 187 H HN 0.221 nan 8.280 nan 0.000 0.516 188 Y N 1.174 121.400 120.300 -0.123 0.000 2.224 188 Y HA -0.191 4.402 4.550 0.072 0.000 0.289 188 Y C 2.333 178.148 175.900 -0.143 0.000 1.146 188 Y CA 1.223 59.241 58.100 -0.138 0.000 1.182 188 Y CB -0.226 38.199 38.460 -0.059 0.000 0.983 188 Y HN 0.153 nan 8.280 nan 0.000 0.524 189 I N -0.209 120.295 120.570 -0.110 0.000 2.202 189 I HA -0.273 3.940 4.170 0.073 0.000 0.242 189 I C 2.443 178.436 176.117 -0.208 0.000 1.091 189 I CA 1.138 62.340 61.300 -0.164 0.000 1.368 189 I CB -1.522 36.441 38.000 -0.061 0.000 1.058 189 I HN 0.311 nan 8.210 nan 0.000 0.410 190 L N 0.547 121.648 121.223 -0.204 0.000 1.971 190 L HA -0.254 4.130 4.340 0.073 0.000 0.215 190 L C 2.684 179.467 176.870 -0.145 0.000 1.072 190 L CA 1.580 56.322 54.840 -0.164 0.000 0.758 190 L CB -0.587 41.298 42.059 -0.291 0.000 0.889 190 L HN 0.179 nan 8.230 nan 0.000 0.433 191 K N -0.820 119.405 120.400 -0.292 0.000 2.103 191 K HA -0.046 4.317 4.320 0.073 0.000 0.204 191 K C 2.082 178.540 176.600 -0.238 0.000 1.052 191 K CA 1.378 57.525 56.287 -0.234 0.000 0.945 191 K CB -0.683 31.619 32.500 -0.330 0.000 0.722 191 K HN 0.301 nan 8.250 nan 0.000 0.443 192 T N 1.754 116.086 114.554 -0.370 0.000 2.812 192 T HA -0.038 4.356 4.350 0.073 0.000 0.264 192 T C 1.716 176.286 174.700 -0.216 0.000 1.042 192 T CA 0.736 62.618 62.100 -0.365 0.000 1.140 192 T CB -0.050 68.430 68.868 -0.646 0.000 0.870 192 T HN -0.048 nan 8.240 nan 0.000 0.445 193 L N 0.510 121.625 121.223 -0.180 0.000 2.395 193 L HA 0.289 4.672 4.340 0.073 0.000 0.218 193 L C 1.836 178.669 176.870 -0.062 0.000 1.130 193 L CA 0.881 55.660 54.840 -0.103 0.000 0.826 193 L CB -0.891 41.120 42.059 -0.080 0.000 0.941 193 L HN 0.488 nan 8.230 nan 0.000 0.451 194 G N -0.039 108.723 108.800 -0.063 0.000 2.182 194 G HA2 -0.279 3.725 3.960 0.073 0.000 0.248 194 G HA3 -0.279 3.725 3.960 0.073 0.000 0.248 194 G C 0.344 175.241 174.900 -0.005 0.000 1.042 194 G CA 0.035 45.113 45.100 -0.037 0.000 0.775 194 G HN 0.287 nan 8.290 nan 0.000 0.501 195 I N -0.003 120.583 120.570 0.027 0.000 2.588 195 I HA 0.218 4.432 4.170 0.073 0.000 0.283 195 I C 0.888 177.016 176.117 0.019 0.000 1.119 195 I CA -0.417 60.925 61.300 0.070 0.000 1.419 195 I CB 0.869 38.961 38.000 0.154 0.000 1.394 195 I HN 0.086 nan 8.210 nan 0.000 0.562 196 K N 7.677 128.011 120.400 -0.109 0.000 2.297 196 K HA 0.257 4.621 4.320 0.073 0.000 0.286 196 K C -1.279 175.211 176.600 -0.183 0.000 1.053 196 K CA 0.036 56.069 56.287 -0.423 0.000 0.940 196 K CB 0.294 32.253 32.500 -0.903 0.000 1.019 196 K HN 0.442 nan 8.250 nan 0.000 0.475 197 Y N 1.430 121.533 120.300 -0.329 0.000 2.519 197 Y HA 0.571 5.162 4.550 0.069 0.000 0.336 197 Y C -1.692 173.973 175.900 -0.391 0.000 1.089 197 Y CA -1.659 56.359 58.100 -0.137 0.000 1.025 197 Y CB 0.888 39.368 38.460 0.032 0.000 1.318 197 Y HN 0.341 nan 8.280 nan 0.000 0.452 198 F N 3.149 123.250 119.950 0.252 0.000 2.443 198 F HA 0.496 5.067 4.527 0.075 0.000 0.369 198 F C 0.594 176.520 175.800 0.210 0.000 1.090 198 F CA -0.667 57.427 58.000 0.157 0.000 1.129 198 F CB 1.375 40.420 39.000 0.074 0.000 1.367 198 F HN 0.745 nan 8.300 nan 0.000 0.465 199 S N 2.465 118.391 115.700 0.378 0.000 2.641 199 S HA 0.166 4.680 4.470 0.073 0.000 0.261 199 S C 1.452 176.154 174.600 0.169 0.000 1.257 199 S CA -0.757 57.569 58.200 0.209 0.000 0.983 199 S CB 0.767 64.049 63.200 0.137 0.000 0.990 199 S HN 0.520 nan 8.310 nan 0.000 0.572 200 M N 0.937 120.596 119.600 0.097 0.000 2.358 200 M HA -0.059 4.465 4.480 0.073 0.000 0.264 200 M C 2.086 178.437 176.300 0.086 0.000 1.064 200 M CA 1.301 56.651 55.300 0.082 0.000 1.093 200 M CB -2.254 30.376 32.600 0.050 0.000 1.401 200 M HN 0.843 nan 8.290 nan 0.000 0.440 201 T N 0.200 114.809 114.554 0.091 0.000 2.746 201 T HA -0.143 4.251 4.350 0.073 0.000 0.267 201 T C 1.670 176.431 174.700 0.102 0.000 1.039 201 T CA 1.478 63.628 62.100 0.083 0.000 1.142 201 T CB -0.071 68.847 68.868 0.082 0.000 0.866 201 T HN 0.361 nan 8.240 nan 0.000 0.444 202 E N 0.608 120.899 120.200 0.153 0.000 2.158 202 E HA 0.017 4.411 4.350 0.073 0.000 0.191 202 E C 2.294 178.992 176.600 0.163 0.000 0.982 202 E CA 0.270 56.785 56.400 0.191 0.000 0.823 202 E CB -0.359 29.538 29.700 0.328 0.000 0.766 202 E HN 0.267 nan 8.360 nan 0.000 0.468 203 V N 1.454 121.452 119.914 0.139 0.000 2.490 203 V HA -0.227 3.937 4.120 0.073 0.000 0.250 203 V C 1.153 177.271 176.094 0.040 0.000 1.061 203 V CA 1.880 64.220 62.300 0.066 0.000 1.064 203 V CB -0.468 31.392 31.823 0.062 0.000 0.670 203 V HN 0.169 nan 8.190 nan 0.000 0.461 204 D N -0.275 120.156 120.400 0.053 0.000 2.162 204 D HA -0.085 4.599 4.640 0.073 0.000 0.203 204 D C 2.292 178.611 176.300 0.030 0.000 0.967 204 D CA 0.953 54.974 54.000 0.036 0.000 0.840 204 D CB -0.192 40.631 40.800 0.039 0.000 0.972 204 D HN 0.333 nan 8.370 nan 0.000 0.482 205 R N 0.269 120.796 120.500 0.045 0.000 2.057 205 R HA 0.042 4.425 4.340 0.073 0.000 0.229 205 R C 1.848 178.164 176.300 0.028 0.000 1.136 205 R CA 0.877 57.000 56.100 0.039 0.000 0.952 205 R CB -0.125 30.207 30.300 0.053 0.000 0.848 205 R HN 0.172 nan 8.270 nan 0.000 0.430 206 L N -0.010 121.234 121.223 0.034 0.000 2.477 206 L HA 0.288 4.672 4.340 0.073 0.000 0.220 206 L C 0.912 177.762 176.870 -0.035 0.000 1.106 206 L CA 0.260 55.104 54.840 0.007 0.000 0.851 206 L CB -0.091 41.978 42.059 0.017 0.000 0.994 206 L HN 0.532 nan 8.230 nan 0.000 0.462 207 G N 0.603 109.381 108.800 -0.036 0.000 2.787 207 G HA2 -0.275 3.728 3.960 0.073 0.000 0.685 207 G HA3 -0.275 3.728 3.960 0.073 0.000 0.685 207 G C 0.077 174.911 174.900 -0.111 0.000 1.437 207 G CA -0.181 44.878 45.100 -0.070 0.000 0.872 207 G HN 0.019 nan 8.290 nan 0.000 0.566 208 I N 1.993 122.477 120.570 -0.143 0.000 2.676 208 I HA 0.136 4.350 4.170 0.073 0.000 0.259 208 I C 2.575 178.558 176.117 -0.223 0.000 1.194 208 I CA 2.592 63.798 61.300 -0.156 0.000 1.473 208 I CB -0.566 37.357 38.000 -0.127 0.000 1.096 208 I HN 0.883 nan 8.210 nan 0.000 0.443 209 G N -0.082 108.524 108.800 -0.322 0.000 2.421 209 G HA2 -0.312 3.692 3.960 0.073 0.000 0.216 209 G HA3 -0.312 3.692 3.960 0.073 0.000 0.216 209 G C 1.755 176.600 174.900 -0.092 0.000 1.171 209 G CA 0.912 45.835 45.100 -0.295 0.000 0.775 209 G HN 0.272 nan 8.290 nan 0.000 0.543 210 K N 0.131 120.469 120.400 -0.103 0.000 2.167 210 K HA 0.138 4.502 4.320 0.073 0.000 0.203 210 K C 2.512 179.016 176.600 -0.160 0.000 1.052 210 K CA 0.516 56.755 56.287 -0.079 0.000 0.956 210 K CB -0.485 31.983 32.500 -0.052 0.000 0.735 210 K HN 0.146 nan 8.250 nan 0.000 0.451 211 V N 0.867 120.618 119.914 -0.271 0.000 2.332 211 V HA -0.277 3.887 4.120 0.073 0.000 0.248 211 V C 2.277 178.075 176.094 -0.493 0.000 1.055 211 V CA 1.615 63.535 62.300 -0.634 0.000 1.038 211 V CB -0.436 31.065 31.823 -0.538 0.000 0.651 211 V HN 0.337 nan 8.190 nan 0.000 0.450 212 M N -0.597 118.907 119.600 -0.160 0.000 2.175 212 M HA -0.119 4.404 4.480 0.073 0.000 0.264 212 M C 2.180 178.472 176.300 -0.013 0.000 1.063 212 M CA 1.548 56.830 55.300 -0.029 0.000 1.119 212 M CB -1.160 31.539 32.600 0.165 0.000 1.377 212 M HN 0.537 nan 8.290 nan 0.000 0.415 213 E N 0.413 120.615 120.200 0.002 0.000 2.106 213 E HA -0.180 4.213 4.350 0.073 0.000 0.192 213 E C 1.677 178.298 176.600 0.036 0.000 0.984 213 E CA 1.098 57.514 56.400 0.025 0.000 0.806 213 E CB 0.162 29.880 29.700 0.030 0.000 0.750 213 E HN 0.560 nan 8.360 nan 0.000 0.458 214 E N -0.224 119.983 120.200 0.011 0.000 2.112 214 E HA -0.120 4.274 4.350 0.073 0.000 0.190 214 E C 2.266 178.988 176.600 0.204 0.000 0.979 214 E CA 1.533 58.002 56.400 0.114 0.000 0.814 214 E CB 0.003 29.807 29.700 0.172 0.000 0.762 214 E HN 0.437 nan 8.360 nan 0.000 0.460 215 T N 0.184 114.809 114.554 0.117 0.000 2.737 215 T HA -0.116 4.277 4.350 0.073 0.000 0.265 215 T C 2.076 176.906 174.700 0.216 0.000 1.038 215 T CA 0.745 62.987 62.100 0.237 0.000 1.144 215 T CB -0.483 68.466 68.868 0.135 0.000 0.866 215 T HN 0.044 nan 8.240 nan 0.000 0.434 216 L N 1.795 123.089 121.223 0.119 0.000 2.141 216 L HA -0.025 4.359 4.340 0.073 0.000 0.209 216 L C 3.247 180.173 176.870 0.093 0.000 1.094 216 L CA 1.421 56.314 54.840 0.090 0.000 0.763 216 L CB -0.610 41.472 42.059 0.039 0.000 0.908 216 L HN 0.533 nan 8.230 nan 0.000 0.437 217 S N -0.969 114.797 115.700 0.110 0.000 2.414 217 S HA -0.232 4.282 4.470 0.073 0.000 0.227 217 S C 2.058 176.731 174.600 0.122 0.000 1.022 217 S CA 0.481 58.737 58.200 0.093 0.000 0.958 217 S CB -0.544 62.709 63.200 0.087 0.000 0.797 217 S HN 0.502 nan 8.310 nan 0.000 0.493 218 Y N 1.484 121.818 120.300 0.056 0.000 2.293 218 Y HA 0.193 4.788 4.550 0.075 0.000 0.291 218 Y C 1.855 177.776 175.900 0.036 0.000 1.137 218 Y CA 1.271 59.401 58.100 0.050 0.000 1.202 218 Y CB -0.148 38.359 38.460 0.079 0.000 0.990 218 Y HN 0.248 nan 8.280 nan 0.000 0.537 219 L N -0.775 120.519 121.223 0.118 0.000 2.130 219 L HA -0.040 4.343 4.340 0.073 0.000 0.200 219 L C 1.482 178.333 176.870 -0.030 0.000 1.075 219 L CA 0.745 55.599 54.840 0.023 0.000 0.768 219 L CB -0.139 41.991 42.059 0.119 0.000 0.933 219 L HN 0.163 nan 8.230 nan 0.000 0.451 220 L N -0.735 120.489 121.223 0.003 0.000 2.685 220 L HA 0.181 4.565 4.340 0.073 0.000 0.233 220 L C 1.991 178.850 176.870 -0.018 0.000 1.173 220 L CA -0.142 54.691 54.840 -0.011 0.000 0.961 220 L CB -0.284 41.775 42.059 0.000 0.000 1.217 220 L HN 0.159 nan 8.230 nan 0.000 0.478 221 G N 0.694 109.476 108.800 -0.031 0.000 2.666 221 G HA2 -0.212 3.791 3.960 0.073 0.000 0.215 221 G HA3 -0.212 3.791 3.960 0.073 0.000 0.215 221 G C 1.608 176.488 174.900 -0.034 0.000 1.294 221 G CA 0.417 45.501 45.100 -0.028 0.000 0.811 221 G HN 0.223 nan 8.290 nan 0.000 0.594 222 R N -0.155 120.313 120.500 -0.054 0.000 2.103 222 R HA -0.019 4.365 4.340 0.073 0.000 0.234 222 R C 0.317 176.597 176.300 -0.033 0.000 1.132 222 R CA 1.218 57.292 56.100 -0.045 0.000 0.925 222 R CB -0.224 30.041 30.300 -0.058 0.000 0.842 222 R HN 0.181 nan 8.270 nan 0.000 0.430 223 K N 0.720 121.099 120.400 -0.036 0.000 2.395 223 K HA 0.263 4.626 4.320 0.073 0.000 0.247 223 K C -0.718 175.870 176.600 -0.020 0.000 0.973 223 K CA -0.876 55.397 56.287 -0.024 0.000 0.828 223 K CB 1.649 34.137 32.500 -0.021 0.000 1.272 223 K HN -0.236 nan 8.250 nan 0.000 0.439 224 K N 2.073 122.466 120.400 -0.012 0.000 2.333 224 K HA 0.140 4.504 4.320 0.073 0.000 0.241 224 K C -0.301 176.297 176.600 -0.003 0.000 1.193 224 K CA -0.464 55.817 56.287 -0.010 0.000 1.142 224 K CB -0.078 32.416 32.500 -0.010 0.000 1.731 224 K HN 0.374 nan 8.250 nan 0.000 0.344 225 R N -0.294 120.203 120.500 -0.003 0.000 2.607 225 R HA 0.567 4.951 4.340 0.073 0.000 0.261 225 R C -2.596 173.704 176.300 -0.000 0.000 1.051 225 R CA -2.734 53.370 56.100 0.006 0.000 1.110 225 R CB -1.218 29.085 30.300 0.005 0.000 1.158 225 R HN -0.044 nan 8.270 nan 0.000 0.543 226 P HA 0.005 nan 4.420 nan 0.000 0.265 226 P C -0.557 176.749 177.300 0.011 0.000 1.187 226 P CA 0.398 63.479 63.100 -0.032 0.000 0.766 226 P CB 0.354 31.988 31.700 -0.111 0.000 0.820 227 I N 2.858 123.458 120.570 0.049 0.000 2.433 227 I HA 0.263 4.477 4.170 0.073 0.000 0.292 227 I C -0.044 176.180 176.117 0.179 0.000 1.001 227 I CA -0.400 60.950 61.300 0.083 0.000 1.119 227 I CB 1.236 39.255 38.000 0.032 0.000 1.289 227 I HN 0.448 nan 8.210 nan 0.000 0.438 228 H N 5.885 125.026 119.070 0.118 0.000 2.708 228 H HA 0.492 5.092 4.556 0.073 0.000 0.320 228 H C -1.227 174.169 175.328 0.114 0.000 0.991 228 H CA -0.595 55.556 56.048 0.172 0.000 1.243 228 H CB 1.443 31.336 29.762 0.218 0.000 1.446 228 H HN 0.419 nan 8.280 nan 0.000 0.502 229 L N 4.674 125.813 121.223 -0.140 0.000 2.264 229 L HA 0.406 4.790 4.340 0.073 0.000 0.287 229 L C -0.605 176.235 176.870 -0.049 0.000 1.039 229 L CA 0.014 54.838 54.840 -0.027 0.000 0.829 229 L CB 1.072 43.117 42.059 -0.023 0.000 1.211 229 L HN 0.535 nan 8.230 nan 0.000 0.427 230 S N 5.166 120.883 115.700 0.029 0.000 2.411 230 S HA 0.434 4.947 4.470 0.073 0.000 0.294 230 S C -0.807 173.675 174.600 -0.196 0.000 1.115 230 S CA -0.357 57.796 58.200 -0.079 0.000 1.071 230 S CB -0.144 62.880 63.200 -0.294 0.000 0.967 230 S HN 0.449 nan 8.310 nan 0.000 0.488 231 F N 4.972 124.762 119.950 -0.266 0.000 2.332 231 F HA 0.366 4.932 4.527 0.066 0.000 0.368 231 F C -0.038 175.561 175.800 -0.335 0.000 1.110 231 F CA -1.229 56.624 58.000 -0.245 0.000 1.087 231 F CB 0.863 39.768 39.000 -0.159 0.000 1.235 231 F HN 0.437 nan 8.300 nan 0.000 0.470 232 D N 4.960 125.156 120.400 -0.341 0.000 2.274 232 D HA 0.095 4.778 4.640 0.073 0.000 0.239 232 D C 1.058 177.372 176.300 0.024 0.000 1.104 232 D CA 0.049 53.920 54.000 -0.216 0.000 0.840 232 D CB 1.986 42.722 40.800 -0.105 0.000 1.100 232 D HN 0.441 nan 8.370 nan 0.000 0.477 233 V N 3.623 123.644 119.914 0.179 0.000 2.660 233 V HA -0.271 3.893 4.120 0.073 0.000 0.257 233 V C 1.441 177.643 176.094 0.180 0.000 1.088 233 V CA 2.272 64.725 62.300 0.255 0.000 1.106 233 V CB -0.425 31.504 31.823 0.176 0.000 0.686 233 V HN 0.653 nan 8.190 nan 0.000 0.481 234 D N -0.681 119.791 120.400 0.121 0.000 2.324 234 D HA 0.060 4.744 4.640 0.073 0.000 0.235 234 D C 1.766 178.081 176.300 0.024 0.000 1.095 234 D CA 0.842 54.903 54.000 0.101 0.000 0.871 234 D CB -0.245 40.642 40.800 0.146 0.000 0.906 234 D HN 0.328 nan 8.370 nan 0.000 0.522 235 G N -0.038 108.757 108.800 -0.008 0.000 2.464 235 G HA2 0.078 4.082 3.960 0.073 0.000 0.217 235 G HA3 0.078 4.082 3.960 0.073 0.000 0.217 235 G C 0.681 175.590 174.900 0.014 0.000 1.138 235 G CA -0.055 44.998 45.100 -0.080 0.000 0.793 235 G HN 0.277 nan 8.290 nan 0.000 0.539 236 L N 0.374 121.665 121.223 0.113 0.000 2.375 236 L HA 0.308 4.691 4.340 0.073 0.000 0.268 236 L C -0.164 176.837 176.870 0.219 0.000 1.058 236 L CA -0.961 54.003 54.840 0.206 0.000 0.803 236 L CB 1.456 43.691 42.059 0.293 0.000 1.212 236 L HN 0.024 nan 8.230 nan 0.000 0.451 237 D N 1.860 122.438 120.400 0.296 0.000 2.488 237 D HA 0.010 4.694 4.640 0.073 0.000 0.238 237 D C -1.783 174.581 176.300 0.106 0.000 1.138 237 D CA -0.825 53.284 54.000 0.180 0.000 0.873 237 D CB 1.080 41.982 40.800 0.170 0.000 1.183 237 D HN 0.204 nan 8.370 nan 0.000 0.458 238 P HA -0.098 nan 4.420 nan 0.000 0.234 238 P C 0.358 177.617 177.300 -0.069 0.000 1.162 238 P CA 0.734 63.841 63.100 0.013 0.000 0.759 238 P CB 0.013 31.721 31.700 0.013 0.000 0.813 239 S N -3.265 112.294 115.700 -0.235 0.000 2.524 239 S HA 0.112 4.625 4.470 0.073 0.000 0.216 239 S C 1.165 175.490 174.600 -0.458 0.000 0.987 239 S CA 0.112 58.069 58.200 -0.406 0.000 0.909 239 S CB -0.755 62.076 63.200 -0.616 0.000 0.781 239 S HN 0.009 nan 8.310 nan 0.000 0.521 240 F N 2.501 122.491 119.950 0.067 0.000 2.592 240 F HA 0.290 4.827 4.527 0.018 0.000 0.280 240 F C 1.423 177.282 175.800 0.097 0.000 1.083 240 F CA 0.416 58.471 58.000 0.093 0.000 1.365 240 F CB -0.123 38.976 39.000 0.165 0.000 1.100 240 F HN 0.303 nan 8.300 nan 0.000 0.633 241 T N -1.419 113.285 114.554 0.250 0.000 3.585 241 T HA 0.283 4.676 4.350 0.073 0.000 0.252 241 T C -2.010 172.759 174.700 0.115 0.000 1.382 241 T CA -1.674 60.533 62.100 0.179 0.000 1.584 241 T CB 0.721 69.710 68.868 0.202 0.000 0.892 241 T HN -0.123 nan 8.240 nan 0.000 0.671 242 P HA 0.055 nan 4.420 nan 0.000 0.220 242 P C 0.789 178.123 177.300 0.058 0.000 1.148 242 P CA 0.505 63.635 63.100 0.050 0.000 0.803 242 P CB -0.046 31.668 31.700 0.023 0.000 0.782 243 A N 0.449 123.307 122.820 0.064 0.000 3.091 243 A HA 0.398 4.762 4.320 0.073 0.000 0.264 243 A C 0.157 177.786 177.584 0.076 0.000 1.673 243 A CA 0.113 52.187 52.037 0.061 0.000 1.362 243 A CB -0.988 18.044 19.000 0.054 0.000 1.137 243 A HN 0.101 nan 8.150 nan 0.000 0.617 244 T N -1.104 113.501 114.554 0.085 0.000 2.916 244 T HA 0.538 4.932 4.350 0.073 0.000 0.292 244 T C 1.413 176.177 174.700 0.105 0.000 1.064 244 T CA 0.053 62.216 62.100 0.106 0.000 1.011 244 T CB 1.850 70.794 68.868 0.127 0.000 1.152 244 T HN 0.347 nan 8.240 nan 0.000 0.510 245 G N 0.312 109.189 108.800 0.129 0.000 2.494 245 G HA2 0.164 4.167 3.960 0.073 0.000 0.216 245 G HA3 0.164 4.167 3.960 0.073 0.000 0.216 245 G C 0.324 175.309 174.900 0.142 0.000 1.140 245 G CA 0.178 45.351 45.100 0.123 0.000 0.801 245 G HN 0.680 nan 8.290 nan 0.000 0.536 246 T N 2.274 116.938 114.554 0.184 0.000 3.305 246 T HA 0.388 4.781 4.350 0.073 0.000 0.348 246 T C -3.030 171.827 174.700 0.261 0.000 1.394 246 T CA -1.025 61.191 62.100 0.193 0.000 1.549 246 T CB 2.454 71.410 68.868 0.147 0.000 0.962 246 T HN 0.055 nan 8.240 nan 0.000 0.609 247 P HA 0.597 nan 4.420 nan 0.000 0.288 247 P C -0.795 176.572 177.300 0.111 0.000 1.267 247 P CA -0.522 62.658 63.100 0.135 0.000 0.815 247 P CB 1.804 33.562 31.700 0.097 0.000 0.989 248 V N 2.944 122.903 119.914 0.074 0.000 2.823 248 V HA 0.315 4.479 4.120 0.073 0.000 0.312 248 V C 0.763 176.875 176.094 0.030 0.000 1.072 248 V CA -1.003 61.327 62.300 0.050 0.000 0.937 248 V CB 2.033 33.873 31.823 0.029 0.000 1.013 248 V HN 0.500 nan 8.190 nan 0.000 0.430 249 V N 0.831 120.760 119.914 0.024 0.000 3.133 249 V HA 0.864 5.028 4.120 0.073 0.000 0.305 249 V C 1.193 177.300 176.094 0.021 0.000 1.084 249 V CA 0.546 62.856 62.300 0.017 0.000 1.089 249 V CB 0.609 32.437 31.823 0.009 0.000 1.073 249 V HN 1.888 nan 8.190 nan 0.000 0.477 250 G N 0.887 109.703 108.800 0.028 0.000 2.157 250 G HA2 -0.075 3.929 3.960 0.073 0.000 0.248 250 G HA3 -0.075 3.929 3.960 0.073 0.000 0.248 250 G C 0.632 175.565 174.900 0.056 0.000 0.979 250 G CA 0.219 45.342 45.100 0.037 0.000 0.650 250 G HN 1.782 nan 8.290 nan 0.000 0.529 251 G N -0.663 108.179 108.800 0.071 0.000 2.647 251 G HA2 0.503 4.506 3.960 0.073 0.000 0.271 251 G HA3 0.503 4.506 3.960 0.073 0.000 0.271 251 G C 0.548 175.533 174.900 0.141 0.000 1.300 251 G CA -0.411 44.746 45.100 0.096 0.000 0.997 251 G HN 0.807 nan 8.290 nan 0.000 0.533 252 L N 0.086 121.392 121.223 0.139 0.000 2.380 252 L HA 0.217 4.600 4.340 0.073 0.000 0.273 252 L C 1.054 178.031 176.870 0.177 0.000 1.138 252 L CA -0.381 54.534 54.840 0.126 0.000 0.832 252 L CB 0.689 42.797 42.059 0.083 0.000 1.124 252 L HN 0.365 nan 8.230 nan 0.000 0.454 253 T N 0.714 115.329 114.554 0.102 0.000 2.860 253 T HA -0.022 4.372 4.350 0.073 0.000 0.299 253 T C 0.787 175.237 174.700 -0.416 0.000 1.045 253 T CA -0.127 61.943 62.100 -0.049 0.000 1.071 253 T CB 0.678 69.559 68.868 0.023 0.000 0.985 253 T HN 0.471 nan 8.240 nan 0.000 0.537 254 Y N 2.109 121.650 120.300 -1.265 0.000 2.069 254 Y HA -0.258 4.325 4.550 0.055 0.000 0.278 254 Y C 2.576 178.272 175.900 -0.340 0.000 1.175 254 Y CA 1.762 59.363 58.100 -0.832 0.000 1.134 254 Y CB -0.158 37.832 38.460 -0.783 0.000 0.965 254 Y HN 0.526 nan 8.280 nan 0.000 0.498 255 R N -0.318 120.090 120.500 -0.153 0.000 2.105 255 R HA -0.225 4.158 4.340 0.073 0.000 0.239 255 R C 2.366 178.624 176.300 -0.070 0.000 1.135 255 R CA 1.947 57.992 56.100 -0.091 0.000 0.967 255 R CB -0.385 29.908 30.300 -0.011 0.000 0.861 255 R HN 0.534 nan 8.270 nan 0.000 0.442 256 Q N -0.803 118.961 119.800 -0.060 0.000 2.123 256 Q HA -0.064 4.320 4.340 0.073 0.000 0.199 256 Q C 2.211 178.227 176.000 0.026 0.000 0.966 256 Q CA 1.265 57.071 55.803 0.005 0.000 0.845 256 Q CB -0.039 28.704 28.738 0.009 0.000 0.907 256 Q HN 0.506 nan 8.270 nan 0.000 0.439 257 G N 0.718 109.495 108.800 -0.040 0.000 2.408 257 G HA2 -0.205 3.798 3.960 0.073 0.000 0.217 257 G HA3 -0.205 3.798 3.960 0.073 0.000 0.217 257 G C 1.353 176.214 174.900 -0.064 0.000 1.150 257 G CA 0.382 45.492 45.100 0.015 0.000 0.776 257 G HN 0.186 nan 8.290 nan 0.000 0.542 258 L N -1.155 119.955 121.223 -0.188 0.000 2.217 258 L HA 0.018 4.402 4.340 0.073 0.000 0.211 258 L C 2.525 179.343 176.870 -0.087 0.000 1.107 258 L CA 0.705 55.425 54.840 -0.201 0.000 0.783 258 L CB -0.327 41.567 42.059 -0.275 0.000 0.919 258 L HN 0.267 nan 8.230 nan 0.000 0.442 259 Y N 0.745 120.983 120.300 -0.104 0.000 2.220 259 Y HA -0.178 4.421 4.550 0.082 0.000 0.291 259 Y C 2.332 178.206 175.900 -0.044 0.000 1.129 259 Y CA 1.186 59.246 58.100 -0.066 0.000 1.161 259 Y CB -0.022 38.404 38.460 -0.057 0.000 0.997 259 Y HN -0.021 nan 8.280 nan 0.000 0.522 260 I N -0.247 120.331 120.570 0.013 0.000 2.069 260 I HA -0.417 3.797 4.170 0.073 0.000 0.237 260 I C 2.584 178.641 176.117 -0.101 0.000 1.053 260 I CA 2.316 63.605 61.300 -0.018 0.000 1.311 260 I CB -0.983 37.066 38.000 0.081 0.000 1.030 260 I HN 0.339 nan 8.210 nan 0.000 0.398 261 T N -1.332 113.179 114.554 -0.073 0.000 2.737 261 T HA -0.238 4.156 4.350 0.073 0.000 0.269 261 T C 1.583 176.201 174.700 -0.137 0.000 1.040 261 T CA 1.742 63.773 62.100 -0.115 0.000 1.142 261 T CB -0.648 68.120 68.868 -0.167 0.000 0.861 261 T HN 0.454 nan 8.240 nan 0.000 0.456 262 E N 0.706 120.793 120.200 -0.187 0.000 2.106 262 E HA -0.089 4.305 4.350 0.073 0.000 0.192 262 E C 2.529 179.050 176.600 -0.133 0.000 0.984 262 E CA 0.952 57.257 56.400 -0.159 0.000 0.806 262 E CB -0.029 29.545 29.700 -0.209 0.000 0.750 262 E HN 0.516 nan 8.360 nan 0.000 0.458 263 E N 0.656 120.676 120.200 -0.299 0.000 2.107 263 E HA -0.089 4.304 4.350 0.073 0.000 0.191 263 E C 2.126 178.644 176.600 -0.136 0.000 0.982 263 E CA 0.588 56.826 56.400 -0.271 0.000 0.809 263 E CB -0.021 29.436 29.700 -0.404 0.000 0.756 263 E HN 0.349 nan 8.360 nan 0.000 0.459 264 I N 0.381 120.887 120.570 -0.107 0.000 2.202 264 I HA -0.278 3.936 4.170 0.073 0.000 0.242 264 I C 2.494 178.558 176.117 -0.087 0.000 1.091 264 I CA 0.976 62.228 61.300 -0.079 0.000 1.368 264 I CB -0.341 37.619 38.000 -0.066 0.000 1.058 264 I HN 0.068 nan 8.210 nan 0.000 0.410 265 Y N 2.398 122.594 120.300 -0.174 0.000 2.081 265 Y HA -0.334 4.259 4.550 0.072 0.000 0.280 265 Y C 2.403 178.235 175.900 -0.114 0.000 1.163 265 Y CA 1.797 59.799 58.100 -0.164 0.000 1.135 265 Y CB -0.370 37.985 38.460 -0.176 0.000 0.970 265 Y HN -0.043 nan 8.280 nan 0.000 0.498 266 K N -0.415 119.881 120.400 -0.173 0.000 2.218 266 K HA -0.188 4.176 4.320 0.073 0.000 0.205 266 K C 2.105 178.551 176.600 -0.256 0.000 1.046 266 K CA 1.936 58.083 56.287 -0.233 0.000 0.933 266 K CB -0.438 32.035 32.500 -0.045 0.000 0.728 266 K HN 0.652 nan 8.250 nan 0.000 0.454 267 T N -2.699 111.733 114.554 -0.204 0.000 2.904 267 T HA -0.006 4.388 4.350 0.073 0.000 0.267 267 T C 1.566 176.156 174.700 -0.183 0.000 1.059 267 T CA 0.846 62.856 62.100 -0.149 0.000 1.137 267 T CB -0.328 68.481 68.868 -0.097 0.000 0.879 267 T HN 0.341 nan 8.240 nan 0.000 0.467 268 G N 1.081 109.718 108.800 -0.270 0.000 2.198 268 G HA2 -0.200 3.804 3.960 0.073 0.000 0.260 268 G HA3 -0.200 3.804 3.960 0.073 0.000 0.260 268 G C 0.402 175.220 174.900 -0.138 0.000 1.025 268 G CA 0.446 45.394 45.100 -0.253 0.000 0.769 268 G HN 0.602 nan 8.290 nan 0.000 0.507 269 L N -0.758 120.398 121.223 -0.112 0.000 2.857 269 L HA 0.408 4.791 4.340 0.073 0.000 0.249 269 L C 1.004 177.842 176.870 -0.052 0.000 1.172 269 L CA -0.618 54.181 54.840 -0.067 0.000 0.980 269 L CB 0.384 42.414 42.059 -0.048 0.000 1.299 269 L HN 0.275 nan 8.230 nan 0.000 0.535 270 L N -0.676 120.505 121.223 -0.070 0.000 2.410 270 L HA 0.106 4.489 4.340 0.073 0.000 0.273 270 L C 0.929 177.777 176.870 -0.036 0.000 1.144 270 L CA 1.047 55.851 54.840 -0.059 0.000 0.863 270 L CB 1.310 43.302 42.059 -0.112 0.000 1.140 270 L HN -0.053 nan 8.230 nan 0.000 0.463 271 S N 2.158 117.847 115.700 -0.018 0.000 2.619 271 S HA 0.440 4.953 4.470 0.073 0.000 0.238 271 S C 0.315 174.758 174.600 -0.262 0.000 1.068 271 S CA 0.262 58.409 58.200 -0.089 0.000 0.926 271 S CB 0.807 64.006 63.200 -0.002 0.000 0.864 271 S HN 0.812 nan 8.310 nan 0.000 0.493 272 G N 0.914 109.601 108.800 -0.188 0.000 2.638 272 G HA2 0.731 4.735 3.960 0.073 0.000 0.302 272 G HA3 0.731 4.735 3.960 0.073 0.000 0.302 272 G C -1.823 172.802 174.900 -0.459 0.000 1.365 272 G CA -0.368 44.531 45.100 -0.336 0.000 0.987 272 G HN 0.230 nan 8.290 nan 0.000 0.495 273 L N 1.133 122.168 121.223 -0.315 0.000 2.466 273 L HA 0.612 4.996 4.340 0.073 0.000 0.258 273 L C -1.636 175.173 176.870 -0.102 0.000 0.973 273 L CA -0.954 53.747 54.840 -0.232 0.000 0.826 273 L CB 2.698 44.699 42.059 -0.098 0.000 1.372 273 L HN 0.486 nan 8.230 nan 0.000 0.409 274 D N 4.727 125.090 120.400 -0.061 0.000 2.934 274 D HA 0.438 5.122 4.640 0.073 0.000 0.230 274 D C -1.053 175.246 176.300 -0.001 0.000 1.204 274 D CA -0.161 53.848 54.000 0.015 0.000 0.873 274 D CB 2.973 43.822 40.800 0.081 0.000 1.645 274 D HN 0.180 nan 8.370 nan 0.000 0.502 275 I N 2.334 122.904 120.570 -0.000 0.000 2.405 275 I HA 0.224 4.438 4.170 0.073 0.000 0.280 275 I C -0.001 176.112 176.117 -0.006 0.000 1.027 275 I CA -0.301 60.991 61.300 -0.014 0.000 1.161 275 I CB 0.778 38.752 38.000 -0.044 0.000 1.300 275 I HN 0.131 nan 8.210 nan 0.000 0.463 276 M N 3.108 122.673 119.600 -0.059 0.000 2.849 276 M HA 0.506 5.030 4.480 0.073 0.000 0.299 276 M C 0.813 177.103 176.300 -0.018 0.000 1.223 276 M CA -0.665 54.587 55.300 -0.079 0.000 0.856 276 M CB 0.595 33.015 32.600 -0.301 0.000 1.680 276 M HN 0.384 nan 8.290 nan 0.000 0.506 277 E N -0.659 119.564 120.200 0.038 0.000 2.805 277 E HA -0.135 4.259 4.350 0.073 0.000 0.266 277 E C -0.945 175.715 176.600 0.100 0.000 1.092 277 E CA 0.368 56.828 56.400 0.100 0.000 0.781 277 E CB -2.203 27.571 29.700 0.122 0.000 1.379 277 E HN 0.485 nan 8.360 nan 0.000 0.433 278 V N 1.516 121.479 119.914 0.082 0.000 2.439 278 V HA 0.402 4.566 4.120 0.073 0.000 0.282 278 V C 0.675 176.811 176.094 0.069 0.000 1.039 278 V CA -0.603 61.743 62.300 0.077 0.000 0.913 278 V CB 1.833 33.696 31.823 0.066 0.000 0.983 278 V HN 0.143 nan 8.190 nan 0.000 0.460 279 N N 6.399 125.138 118.700 0.064 0.000 2.609 279 N HA 0.312 5.096 4.740 0.073 0.000 0.268 279 N C -1.850 173.687 175.510 0.045 0.000 1.106 279 N CA -1.663 51.418 53.050 0.051 0.000 0.823 279 N CB 2.773 41.289 38.487 0.048 0.000 1.263 279 N HN 0.240 nan 8.380 nan 0.000 0.533 280 P HA -0.188 nan 4.420 nan 0.000 0.216 280 P C 1.361 178.678 177.300 0.029 0.000 1.150 280 P CA 1.277 64.397 63.100 0.034 0.000 0.843 280 P CB 0.215 31.933 31.700 0.031 0.000 0.787 281 S N 0.488 116.203 115.700 0.025 0.000 2.402 281 S HA -0.149 4.365 4.470 0.073 0.000 0.233 281 S C 1.927 176.539 174.600 0.020 0.000 1.030 281 S CA 1.133 59.345 58.200 0.020 0.000 1.003 281 S CB -1.656 61.553 63.200 0.016 0.000 0.813 281 S HN 0.144 nan 8.310 nan 0.000 0.477 282 L N 1.470 122.708 121.223 0.026 0.000 2.650 282 L HA 0.289 4.673 4.340 0.073 0.000 0.235 282 L C 1.367 178.254 176.870 0.029 0.000 1.149 282 L CA -0.086 54.771 54.840 0.028 0.000 0.887 282 L CB -1.102 40.978 42.059 0.036 0.000 1.021 282 L HN 0.396 nan 8.230 nan 0.000 0.441 283 G N -0.280 108.536 108.800 0.027 0.000 2.425 283 G HA2 0.281 4.285 3.960 0.073 0.000 0.302 283 G HA3 0.281 4.285 3.960 0.073 0.000 0.302 283 G C 0.345 175.256 174.900 0.018 0.000 1.159 283 G CA -0.446 44.669 45.100 0.025 0.000 0.865 283 G HN 0.016 nan 8.290 nan 0.000 0.515 284 K N -0.331 120.078 120.400 0.014 0.000 2.011 284 K HA 0.037 4.400 4.320 0.073 0.000 0.216 284 K C 1.803 178.408 176.600 0.008 0.000 1.026 284 K CA 1.189 57.482 56.287 0.009 0.000 0.987 284 K CB -0.608 31.895 32.500 0.006 0.000 0.907 284 K HN 0.665 nan 8.250 nan 0.000 0.448 285 T N 0.241 114.798 114.554 0.006 0.000 2.802 285 T HA 0.043 4.437 4.350 0.073 0.000 0.305 285 T C -2.122 172.583 174.700 0.008 0.000 1.053 285 T CA -1.270 60.833 62.100 0.005 0.000 1.058 285 T CB 0.620 69.490 68.868 0.002 0.000 0.988 285 T HN -0.023 nan 8.240 nan 0.000 0.539 286 P HA -0.042 nan 4.420 nan 0.000 0.222 286 P C 1.244 178.550 177.300 0.010 0.000 1.147 286 P CA 0.939 64.045 63.100 0.009 0.000 0.790 286 P CB -0.012 31.692 31.700 0.007 0.000 0.780 287 E N -0.053 120.151 120.200 0.008 0.000 2.371 287 E HA -0.116 4.278 4.350 0.073 0.000 0.194 287 E C 1.527 178.135 176.600 0.012 0.000 1.012 287 E CA 0.992 57.397 56.400 0.008 0.000 0.860 287 E CB -1.128 28.574 29.700 0.003 0.000 0.811 287 E HN 0.237 nan 8.360 nan 0.000 0.502 288 E N 0.590 120.798 120.200 0.013 0.000 2.274 288 E HA -0.061 4.332 4.350 0.073 0.000 0.194 288 E C 1.808 178.425 176.600 0.029 0.000 0.996 288 E CA 1.021 57.432 56.400 0.018 0.000 0.840 288 E CB 0.196 29.905 29.700 0.014 0.000 0.772 288 E HN 0.222 nan 8.360 nan 0.000 0.491 289 V N 0.977 120.907 119.914 0.026 0.000 2.407 289 V HA -0.172 3.991 4.120 0.073 0.000 0.245 289 V C 2.259 178.373 176.094 0.033 0.000 1.041 289 V CA 1.828 64.146 62.300 0.031 0.000 1.040 289 V CB -0.553 31.285 31.823 0.025 0.000 0.671 289 V HN 0.259 nan 8.190 nan 0.000 0.455 290 T N -0.276 114.294 114.554 0.027 0.000 2.777 290 T HA -0.199 4.195 4.350 0.073 0.000 0.266 290 T C 2.062 176.782 174.700 0.035 0.000 1.040 290 T CA 1.534 63.649 62.100 0.026 0.000 1.141 290 T CB -0.230 68.648 68.868 0.017 0.000 0.868 290 T HN 0.326 nan 8.240 nan 0.000 0.444 291 R N 0.471 120.993 120.500 0.037 0.000 2.092 291 R HA -0.089 4.295 4.340 0.073 0.000 0.231 291 R C 2.293 178.646 176.300 0.088 0.000 1.119 291 R CA 1.531 57.662 56.100 0.051 0.000 0.970 291 R CB -0.379 29.947 30.300 0.044 0.000 0.864 291 R HN 0.297 nan 8.270 nan 0.000 0.440 292 T N 0.065 114.668 114.554 0.081 0.000 2.896 292 T HA -0.023 4.370 4.350 0.073 0.000 0.263 292 T C 1.758 176.509 174.700 0.085 0.000 1.050 292 T CA 0.987 63.147 62.100 0.099 0.000 1.140 292 T CB 0.105 69.024 68.868 0.084 0.000 0.877 292 T HN 0.013 nan 8.240 nan 0.000 0.457 293 V N 2.222 122.173 119.914 0.063 0.000 2.346 293 V HA -0.093 4.071 4.120 0.073 0.000 0.244 293 V C 2.328 178.450 176.094 0.048 0.000 1.037 293 V CA 1.375 63.704 62.300 0.048 0.000 1.029 293 V CB -0.561 31.284 31.823 0.037 0.000 0.663 293 V HN 0.368 nan 8.190 nan 0.000 0.454 294 N N 0.184 118.917 118.700 0.056 0.000 2.120 294 N HA -0.133 4.650 4.740 0.073 0.000 0.188 294 N C 1.886 177.458 175.510 0.103 0.000 1.024 294 N CA 1.839 54.926 53.050 0.062 0.000 0.852 294 N CB -0.688 37.830 38.487 0.052 0.000 1.003 294 N HN 0.390 nan 8.380 nan 0.000 0.424 295 T N 0.392 115.038 114.554 0.154 0.000 2.788 295 T HA -0.072 4.322 4.350 0.073 0.000 0.268 295 T C 1.874 176.623 174.700 0.081 0.000 1.044 295 T CA 1.266 63.526 62.100 0.267 0.000 1.139 295 T CB -0.336 68.728 68.868 0.326 0.000 0.867 295 T HN 0.344 nan 8.240 nan 0.000 0.454 296 A N 0.827 123.667 122.820 0.032 0.000 1.898 296 A HA -0.028 4.336 4.320 0.073 0.000 0.216 296 A C 2.559 180.087 177.584 -0.093 0.000 1.181 296 A CA 1.247 53.247 52.037 -0.061 0.000 0.620 296 A CB -0.893 18.094 19.000 -0.022 0.000 0.819 296 A HN 0.364 nan 8.150 nan 0.000 0.442 297 V N -0.110 119.785 119.914 -0.031 0.000 2.427 297 V HA -0.201 3.962 4.120 0.073 0.000 0.248 297 V C 2.960 179.024 176.094 -0.050 0.000 1.051 297 V CA 1.695 63.977 62.300 -0.030 0.000 1.048 297 V CB -1.129 30.694 31.823 0.000 0.000 0.666 297 V HN 0.593 nan 8.190 nan 0.000 0.456 298 A N -0.755 122.047 122.820 -0.030 0.000 2.125 298 A HA -0.109 4.255 4.320 0.073 0.000 0.219 298 A C 2.128 179.603 177.584 -0.182 0.000 1.156 298 A CA 1.573 53.577 52.037 -0.054 0.000 0.671 298 A CB -0.430 18.608 19.000 0.063 0.000 0.794 298 A HN 0.558 nan 8.150 nan 0.000 0.459 299 I N -2.052 118.377 120.570 -0.236 0.000 2.810 299 I HA -0.090 4.124 4.170 0.073 0.000 0.262 299 I C 2.395 178.330 176.117 -0.303 0.000 1.131 299 I CA 1.021 62.116 61.300 -0.342 0.000 1.453 299 I CB -0.332 37.342 38.000 -0.543 0.000 1.161 299 I HN 0.188 nan 8.210 nan 0.000 0.444 300 T N 2.037 116.451 114.554 -0.234 0.000 2.635 300 T HA -0.181 4.212 4.350 0.073 0.000 0.267 300 T C 1.961 176.631 174.700 -0.050 0.000 1.040 300 T CA 1.474 63.497 62.100 -0.129 0.000 1.156 300 T CB -0.423 68.441 68.868 -0.006 0.000 0.863 300 T HN 0.206 nan 8.240 nan 0.000 0.430 301 L N 0.743 121.953 121.223 -0.021 0.000 2.079 301 L HA -0.146 4.238 4.340 0.073 0.000 0.210 301 L C 3.026 179.829 176.870 -0.113 0.000 1.081 301 L CA 1.276 56.117 54.840 0.002 0.000 0.752 301 L CB -0.752 41.290 42.059 -0.028 0.000 0.896 301 L HN 0.267 nan 8.230 nan 0.000 0.433 302 A N -0.891 121.814 122.820 -0.191 0.000 1.969 302 A HA -0.188 4.175 4.320 0.073 0.000 0.218 302 A C 2.390 179.792 177.584 -0.304 0.000 1.169 302 A CA 1.602 53.484 52.037 -0.259 0.000 0.635 302 A CB -0.976 17.884 19.000 -0.235 0.000 0.810 302 A HN 0.535 nan 8.150 nan 0.000 0.445 303 C N -1.849 117.256 119.300 -0.325 0.000 2.425 303 C HA -0.020 4.484 4.460 0.073 0.000 0.277 303 C C 1.527 176.255 174.990 -0.437 0.000 1.280 303 C CA 0.363 59.127 59.018 -0.425 0.000 1.744 303 C CB -1.511 25.821 27.740 -0.681 0.000 1.989 303 C HN 0.578 nan 8.230 nan 0.000 0.491 304 F N 0.705 120.626 119.950 -0.047 0.000 2.798 304 F HA 0.420 4.992 4.527 0.075 0.000 0.291 304 F C 1.586 177.262 175.800 -0.207 0.000 1.174 304 F CA 0.559 58.559 58.000 -0.001 0.000 1.392 304 F CB -0.554 38.431 39.000 -0.025 0.000 0.966 304 F HN 0.372 nan 8.300 nan 0.000 0.509 305 G N -0.289 108.049 108.800 -0.770 0.000 2.491 305 G HA2 -0.229 3.774 3.960 0.073 0.000 0.203 305 G HA3 -0.229 3.774 3.960 0.073 0.000 0.203 305 G C 0.136 174.627 174.900 -0.681 0.000 1.052 305 G CA -0.531 43.912 45.100 -1.094 0.000 0.675 305 G HN 0.168 nan 8.290 nan 0.000 0.504 306 L N 2.175 123.179 121.223 -0.365 0.000 2.584 306 L HA 0.462 4.845 4.340 0.073 0.000 0.272 306 L C 0.654 177.379 176.870 -0.241 0.000 1.195 306 L CA 0.497 55.199 54.840 -0.230 0.000 0.920 306 L CB 0.516 42.491 42.059 -0.140 0.000 1.173 306 L HN 0.711 nan 8.230 nan 0.000 0.489 307 A N 5.234 127.953 122.820 -0.168 0.000 2.355 307 A HA 0.471 4.835 4.320 0.073 0.000 0.317 307 A C 0.729 178.279 177.584 -0.057 0.000 1.094 307 A CA -0.750 51.216 52.037 -0.118 0.000 0.764 307 A CB 1.279 20.222 19.000 -0.094 0.000 1.230 307 A HN 0.884 nan 8.150 nan 0.000 0.448 308 R N 0.645 121.122 120.500 -0.039 0.000 2.249 308 R HA -0.170 4.214 4.340 0.073 0.000 0.230 308 R C 1.456 177.760 176.300 0.005 0.000 1.121 308 R CA 1.887 57.982 56.100 -0.009 0.000 0.997 308 R CB 0.064 30.368 30.300 0.006 0.000 0.867 308 R HN 0.940 nan 8.270 nan 0.000 0.465 309 E N -0.486 119.719 120.200 0.007 0.000 2.385 309 E HA 0.121 4.514 4.350 0.073 0.000 0.194 309 E C 0.607 177.221 176.600 0.024 0.000 1.013 309 E CA 0.426 56.838 56.400 0.019 0.000 0.866 309 E CB 0.480 30.197 29.700 0.027 0.000 0.832 309 E HN 0.183 nan 8.360 nan 0.000 0.500 310 G N 0.024 108.835 108.800 0.018 0.000 2.381 310 G HA2 -0.029 3.975 3.960 0.073 0.000 0.672 310 G HA3 -0.029 3.975 3.960 0.073 0.000 0.672 310 G C -1.606 173.326 174.900 0.054 0.000 1.324 310 G CA -0.438 44.683 45.100 0.035 0.000 0.975 310 G HN 0.166 nan 8.290 nan 0.000 0.593 311 N N -0.072 118.680 118.700 0.086 0.000 2.934 311 N HA 0.755 5.539 4.740 0.073 0.000 0.253 311 N C -1.118 174.510 175.510 0.197 0.000 1.466 311 N CA -0.243 52.856 53.050 0.082 0.000 0.858 311 N CB 2.287 40.771 38.487 -0.005 0.000 1.459 311 N HN 1.280 nan 8.380 nan 0.000 0.532 312 H N -1.510 117.560 119.070 -0.000 0.000 2.938 312 H HA 0.327 4.926 4.556 0.072 0.000 0.273 312 H C -1.644 173.688 175.328 0.008 0.000 1.380 312 H CA -0.599 55.450 56.048 0.002 0.000 1.314 312 H CB 0.508 30.272 29.762 0.003 0.000 1.880 312 H HN 0.304 nan 8.280 nan 0.000 0.489 313 K N 0.000 120.422 120.400 0.037 0.000 2.780 313 K HA 0.000 4.364 4.320 0.073 0.000 0.191 313 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 313 K CB 0.000 32.507 32.500 0.012 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543