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 2odf_1_F DATA FIRST_RESID 6 DATA SEQUENCE RFFTEAEGKA VGVENAAAKG DVLLVCEHAS ATIPQKYGTL GLSADVLSSH DATA SEQUENCE AAWDPGALAV ARLLSEKFHA TLVYQRFSRL VYDCNRPPES PSAMPVKSEI DATA SEQUENCE YDIPGNFDLD EAERFARTSA LYVPFHDRVS EIIAERQAAG RKVVVVTIHS DATA SEQUENCE FTPVYHGRFR EVEIGILHDN DSRLADAMLA GAEGASLTVR RNDPYGPEDG DATA SEQUENCE VTHTLRLHAL PDGLLNVMIE IRNDLIANEG EQAAIAGFLH ELMGKALSSI DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.313 176.300 0.021 0.000 0.893 6 R CA 0.000 56.134 56.100 0.057 0.000 0.921 6 R CB 0.000 30.340 30.300 0.067 0.000 0.687 7 F N 0.704 120.527 119.950 -0.212 0.000 2.582 7 F HA 0.410 4.937 4.527 0.000 0.000 0.290 7 F C -0.069 175.364 175.800 -0.611 0.000 1.115 7 F CA 0.322 58.032 58.000 -0.484 0.000 1.445 7 F CB 0.621 39.181 39.000 -0.733 0.000 1.126 7 F HN -0.235 nan 8.300 nan 0.000 0.574 8 F N 0.216 120.197 119.950 0.052 0.000 2.538 8 F HA 0.374 4.901 4.527 0.000 0.000 0.325 8 F C 0.717 176.504 175.800 -0.020 0.000 1.066 8 F CA -1.242 56.744 58.000 -0.023 0.000 0.946 8 F CB 0.811 39.839 39.000 0.047 0.000 1.199 8 F HN -0.266 nan 8.300 nan 0.000 0.473 9 T N -2.318 112.349 114.554 0.189 0.000 2.828 9 T HA 0.182 4.532 4.350 0.000 0.000 0.290 9 T C 0.997 175.781 174.700 0.140 0.000 1.019 9 T CA -0.399 61.770 62.100 0.116 0.000 1.031 9 T CB 1.142 70.057 68.868 0.078 0.000 1.001 9 T HN 0.721 nan 8.240 nan 0.000 0.531 10 E N 1.068 121.323 120.200 0.092 0.000 2.085 10 E HA -0.108 4.242 4.350 0.000 0.000 0.194 10 E C 2.363 179.005 176.600 0.071 0.000 0.994 10 E CA 1.663 58.109 56.400 0.076 0.000 0.801 10 E CB -0.794 28.937 29.700 0.052 0.000 0.743 10 E HN 0.826 nan 8.360 nan 0.000 0.453 11 A N 0.657 123.519 122.820 0.069 0.000 1.940 11 A HA -0.262 4.058 4.320 0.000 0.000 0.219 11 A C 1.955 179.587 177.584 0.080 0.000 1.176 11 A CA 1.862 53.936 52.037 0.062 0.000 0.631 11 A CB -0.588 18.445 19.000 0.055 0.000 0.814 11 A HN 0.329 nan 8.150 nan 0.000 0.446 12 E N -1.087 119.192 120.200 0.132 0.000 2.268 12 E HA 0.233 4.583 4.350 0.000 0.000 0.195 12 E C 1.326 178.015 176.600 0.149 0.000 0.995 12 E CA 0.218 56.745 56.400 0.211 0.000 0.836 12 E CB -0.243 29.680 29.700 0.372 0.000 0.763 12 E HN 0.752 nan 8.360 nan 0.000 0.491 13 G N 1.280 110.114 108.800 0.056 0.000 2.553 13 G HA2 -0.305 3.655 3.960 0.000 0.000 0.242 13 G HA3 -0.305 3.655 3.960 0.000 0.000 0.242 13 G C -0.514 174.298 174.900 -0.146 0.000 1.277 13 G CA -0.177 44.911 45.100 -0.019 0.000 0.910 13 G HN 0.140 nan 8.290 nan 0.000 0.576 14 K N 0.177 120.489 120.400 -0.147 0.000 2.123 14 K HA 0.678 4.998 4.320 0.000 0.000 0.248 14 K C 1.479 177.976 176.600 -0.173 0.000 0.969 14 K CA -0.198 55.962 56.287 -0.213 0.000 0.882 14 K CB 1.594 34.031 32.500 -0.104 0.000 1.080 14 K HN 0.822 nan 8.250 nan 0.000 0.441 15 A N 1.265 123.982 122.820 -0.172 0.000 1.902 15 A HA -0.027 4.293 4.320 0.000 0.000 0.217 15 A C 0.678 178.303 177.584 0.068 0.000 1.181 15 A CA 1.078 53.182 52.037 0.111 0.000 0.623 15 A CB 0.015 19.126 19.000 0.185 0.000 0.818 15 A HN 0.327 nan 8.150 nan 0.000 0.443 16 V N 0.062 119.961 119.914 -0.025 0.000 2.370 16 V HA 0.582 4.702 4.120 0.000 0.000 0.283 16 V C 0.539 176.477 176.094 -0.260 0.000 1.023 16 V CA -0.303 61.950 62.300 -0.078 0.000 0.857 16 V CB 0.970 32.769 31.823 -0.040 0.000 0.985 16 V HN 0.395 nan 8.190 nan 0.000 0.443 17 G N 3.330 111.779 108.800 -0.586 0.000 2.356 17 G HA2 0.617 4.577 3.960 0.000 0.000 0.322 17 G HA3 0.617 4.577 3.960 0.000 0.000 0.322 17 G C -1.041 173.542 174.900 -0.529 0.000 1.125 17 G CA -0.426 44.179 45.100 -0.825 0.000 0.885 17 G HN 0.573 nan 8.290 nan 0.000 0.467 18 V N 2.096 121.910 119.914 -0.168 0.000 2.531 18 V HA 0.412 4.532 4.120 0.000 0.000 0.301 18 V C -0.355 175.801 176.094 0.103 0.000 1.034 18 V CA -0.803 61.494 62.300 -0.005 0.000 0.865 18 V CB 1.694 33.490 31.823 -0.046 0.000 0.995 18 V HN 0.841 nan 8.190 nan 0.000 0.424 19 E N 2.558 122.859 120.200 0.167 0.000 2.195 19 E HA 0.472 4.822 4.350 0.000 0.000 0.271 19 E C -0.149 176.492 176.600 0.069 0.000 0.923 19 E CA -0.720 55.751 56.400 0.119 0.000 0.790 19 E CB 1.184 30.959 29.700 0.126 0.000 1.155 19 E HN 0.769 nan 8.360 nan 0.000 0.402 20 N N 1.323 120.054 118.700 0.051 0.000 2.725 20 N HA -0.305 4.435 4.740 0.000 0.000 0.251 20 N C 0.613 176.142 175.510 0.031 0.000 1.031 20 N CA 0.147 53.223 53.050 0.043 0.000 0.720 20 N CB -0.498 38.020 38.487 0.051 0.000 0.930 20 N HN 0.616 nan 8.380 nan 0.000 0.543 21 A N 0.240 123.072 122.820 0.020 0.000 1.917 21 A HA -0.022 4.298 4.320 0.000 0.000 0.219 21 A C 1.871 179.457 177.584 0.003 0.000 1.182 21 A CA 1.887 53.926 52.037 0.002 0.000 0.633 21 A CB -0.211 18.785 19.000 -0.007 0.000 0.819 21 A HN 0.641 nan 8.150 nan 0.000 0.448 22 A N -0.742 122.084 122.820 0.010 0.000 2.988 22 A HA 0.653 4.973 4.320 0.000 0.000 0.288 22 A C 0.674 178.271 177.584 0.021 0.000 1.385 22 A CA 0.332 52.375 52.037 0.010 0.000 1.001 22 A CB -1.142 17.862 19.000 0.007 0.000 1.071 22 A HN 0.924 nan 8.150 nan 0.000 0.608 23 A N 0.002 122.841 122.820 0.031 0.000 2.340 23 A HA 0.509 4.829 4.320 0.000 0.000 0.268 23 A C 0.944 178.556 177.584 0.046 0.000 1.100 23 A CA -0.375 51.695 52.037 0.054 0.000 0.803 23 A CB 0.399 19.445 19.000 0.076 0.000 1.043 23 A HN 0.516 nan 8.150 nan 0.000 0.488 24 K N 1.749 122.180 120.400 0.052 0.000 2.365 24 K HA 0.045 4.365 4.320 0.000 0.000 0.197 24 K C 1.163 177.794 176.600 0.052 0.000 1.042 24 K CA 0.613 56.920 56.287 0.033 0.000 0.987 24 K CB 0.025 32.528 32.500 0.004 0.000 0.779 24 K HN 0.803 nan 8.250 nan 0.000 0.484 25 G N 1.352 110.210 108.800 0.096 0.000 2.491 25 G HA2 -0.084 3.876 3.960 0.000 0.000 0.238 25 G HA3 -0.084 3.876 3.960 0.000 0.000 0.238 25 G C -0.094 174.840 174.900 0.056 0.000 1.277 25 G CA -0.426 44.742 45.100 0.115 0.000 0.851 25 G HN 0.043 nan 8.290 nan 0.000 0.573 26 D N 0.137 120.563 120.400 0.043 0.000 2.183 26 D HA -0.092 4.548 4.640 0.000 0.000 0.203 26 D C 1.493 177.771 176.300 -0.036 0.000 0.969 26 D CA 0.536 54.538 54.000 0.002 0.000 0.842 26 D CB -0.060 40.741 40.800 0.002 0.000 0.957 26 D HN 0.130 nan 8.370 nan 0.000 0.484 27 V N 1.789 121.662 119.914 -0.069 0.000 2.555 27 V HA 0.068 4.188 4.120 0.000 0.000 0.286 27 V C 0.055 176.091 176.094 -0.096 0.000 1.044 27 V CA -0.536 61.673 62.300 -0.151 0.000 1.026 27 V CB 1.402 32.999 31.823 -0.377 0.000 0.981 27 V HN -0.003 nan 8.190 nan 0.000 0.480 28 L N 7.177 128.345 121.223 -0.092 0.000 2.294 28 L HA 0.538 4.878 4.340 0.000 0.000 0.283 28 L C -0.513 176.316 176.870 -0.067 0.000 1.015 28 L CA 0.135 54.931 54.840 -0.072 0.000 0.831 28 L CB 0.987 42.997 42.059 -0.082 0.000 1.217 28 L HN 0.504 nan 8.230 nan 0.000 0.420 29 L N 5.689 126.887 121.223 -0.042 0.000 2.326 29 L HA 0.606 4.946 4.340 0.000 0.000 0.278 29 L C -0.561 176.314 176.870 0.009 0.000 1.092 29 L CA -0.583 54.248 54.840 -0.015 0.000 0.810 29 L CB 1.576 43.641 42.059 0.009 0.000 1.153 29 L HN 0.325 nan 8.230 nan 0.000 0.439 30 V N 2.263 122.198 119.914 0.034 0.000 2.588 30 V HA 0.302 4.422 4.120 0.000 0.000 0.304 30 V C -0.773 175.391 176.094 0.117 0.000 1.042 30 V CA -0.577 61.770 62.300 0.080 0.000 0.877 30 V CB 1.963 33.823 31.823 0.062 0.000 0.996 30 V HN 0.873 nan 8.190 nan 0.000 0.425 31 C N 4.345 123.758 119.300 0.188 0.000 2.653 31 C HA 0.481 4.941 4.460 0.000 0.000 0.291 31 C C 1.240 176.264 174.990 0.057 0.000 1.064 31 C CA -0.439 58.618 59.018 0.065 0.000 1.469 31 C CB -0.093 27.686 27.740 0.064 0.000 1.861 31 C HN 1.061 nan 8.230 nan 0.000 0.434 32 E N 0.517 120.637 120.200 -0.133 0.000 2.107 32 E HA -0.080 4.270 4.350 0.000 0.000 0.191 32 E C 0.513 177.042 176.600 -0.118 0.000 0.982 32 E CA 1.260 57.482 56.400 -0.297 0.000 0.809 32 E CB 0.020 29.536 29.700 -0.307 0.000 0.756 32 E HN 0.848 nan 8.360 nan 0.000 0.459 33 H N -0.831 118.196 119.070 -0.072 0.000 2.524 33 H HA 0.445 5.001 4.556 0.000 0.000 0.297 33 H C 0.980 176.362 175.328 0.090 0.000 1.115 33 H CA -0.217 55.848 56.048 0.028 0.000 1.027 33 H CB 0.643 30.426 29.762 0.035 0.000 1.591 33 H HN 0.149 nan 8.280 nan 0.000 0.543 34 A N 0.474 123.414 122.820 0.201 0.000 1.969 34 A HA -0.060 4.260 4.320 0.000 0.000 0.218 34 A C 1.340 179.137 177.584 0.355 0.000 1.169 34 A CA 0.987 53.154 52.037 0.218 0.000 0.635 34 A CB 0.246 19.384 19.000 0.230 0.000 0.810 34 A HN 0.337 nan 8.150 nan 0.000 0.445 35 S N -3.094 112.795 115.700 0.316 0.000 2.541 35 S HA 0.597 5.067 4.470 0.000 0.000 0.280 35 S C 0.274 174.953 174.600 0.132 0.000 1.112 35 S CA 0.025 58.340 58.200 0.193 0.000 0.925 35 S CB 1.819 65.037 63.200 0.029 0.000 1.067 35 S HN 0.780 nan 8.310 nan 0.000 0.479 36 A N 2.637 125.373 122.820 -0.140 0.000 2.238 36 A HA 0.307 4.627 4.320 0.000 0.000 0.210 36 A C 0.836 178.353 177.584 -0.112 0.000 1.179 36 A CA 0.149 52.050 52.037 -0.228 0.000 0.827 36 A CB -0.580 17.961 19.000 -0.765 0.000 0.856 36 A HN 0.746 nan 8.150 nan 0.000 0.488 37 T N 2.523 117.024 114.554 -0.087 0.000 2.871 37 T HA 0.247 4.597 4.350 0.000 0.000 0.296 37 T C 0.083 174.932 174.700 0.247 0.000 0.998 37 T CA 0.553 62.662 62.100 0.015 0.000 1.162 37 T CB 0.259 69.062 68.868 -0.108 0.000 0.947 37 T HN 0.153 nan 8.240 nan 0.000 0.536 38 I N 5.576 126.286 120.570 0.234 0.000 2.321 38 I HA 0.302 4.472 4.170 0.000 0.000 0.291 38 I C -2.090 174.247 176.117 0.367 0.000 0.998 38 I CA -3.497 57.978 61.300 0.293 0.000 1.227 38 I CB 0.566 38.668 38.000 0.171 0.000 1.368 38 I HN 0.321 nan 8.210 nan 0.000 0.466 39 P HA 0.030 nan 4.420 nan 0.000 0.265 39 P C 0.767 178.117 177.300 0.083 0.000 1.187 39 P CA -0.032 63.199 63.100 0.219 0.000 0.766 39 P CB 0.495 32.169 31.700 -0.043 0.000 0.820 40 Q N 3.088 122.911 119.800 0.038 0.000 2.133 40 Q HA -0.288 4.052 4.340 0.000 0.000 0.208 40 Q C 1.863 177.782 176.000 -0.136 0.000 0.991 40 Q CA 1.707 57.500 55.803 -0.017 0.000 0.867 40 Q CB -0.520 28.213 28.738 -0.008 0.000 0.911 40 Q HN 0.550 nan 8.270 nan 0.000 0.417 41 K N 0.509 120.714 120.400 -0.325 0.000 2.163 41 K HA -0.230 4.090 4.320 0.000 0.000 0.210 41 K C 1.083 177.359 176.600 -0.539 0.000 1.048 41 K CA 1.753 57.701 56.287 -0.565 0.000 0.928 41 K CB -0.119 31.774 32.500 -1.013 0.000 0.716 41 K HN 0.239 nan 8.250 nan 0.000 0.459 42 Y N -0.217 120.008 120.300 -0.124 0.000 2.458 42 Y HA 0.240 4.790 4.550 0.000 0.000 0.256 42 Y C 1.680 177.560 175.900 -0.033 0.000 1.159 42 Y CA 0.101 58.158 58.100 -0.073 0.000 1.261 42 Y CB 0.196 38.623 38.460 -0.055 0.000 1.119 42 Y HN 0.332 nan 8.280 nan 0.000 0.524 43 G N 1.220 110.068 108.800 0.080 0.000 2.702 43 G HA2 -0.486 3.474 3.960 0.000 0.000 0.342 43 G HA3 -0.486 3.474 3.960 0.000 0.000 0.342 43 G C 1.433 176.377 174.900 0.074 0.000 1.258 43 G CA 2.041 47.177 45.100 0.059 0.000 0.990 43 G HN 0.440 nan 8.290 nan 0.000 0.548 44 T N -0.870 113.715 114.554 0.053 0.000 3.107 44 T HA 0.502 4.852 4.350 0.000 0.000 0.249 44 T C 1.587 176.307 174.700 0.034 0.000 1.096 44 T CA 0.903 63.023 62.100 0.033 0.000 1.012 44 T CB 0.010 68.887 68.868 0.016 0.000 0.977 44 T HN 1.499 nan 8.240 nan 0.000 0.527 45 L N 0.719 121.977 121.223 0.058 0.000 4.111 45 L HA -0.247 4.093 4.340 0.000 0.000 0.428 45 L C 1.406 178.297 176.870 0.035 0.000 1.149 45 L CA 0.541 55.406 54.840 0.043 0.000 0.981 45 L CB -2.302 39.758 42.059 0.001 0.000 1.914 45 L HN 0.701 nan 8.230 nan 0.000 1.016 46 G N -0.628 108.192 108.800 0.033 0.000 2.176 46 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 46 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 46 G C 0.014 174.923 174.900 0.016 0.000 1.024 46 G CA 0.570 45.685 45.100 0.025 0.000 0.755 46 G HN 0.358 nan 8.290 nan 0.000 0.507 47 L N 0.650 121.876 121.223 0.004 0.000 2.330 47 L HA 0.679 5.019 4.340 0.000 0.000 0.271 47 L C 1.216 178.068 176.870 -0.030 0.000 1.013 47 L CA -0.565 54.264 54.840 -0.018 0.000 0.816 47 L CB 1.893 43.928 42.059 -0.040 0.000 1.287 47 L HN 0.362 nan 8.230 nan 0.000 0.435 48 S N 0.682 116.351 115.700 -0.052 0.000 2.585 48 S HA 0.265 4.735 4.470 0.000 0.000 0.273 48 S C 1.140 175.701 174.600 -0.063 0.000 1.339 48 S CA -0.092 58.079 58.200 -0.049 0.000 1.028 48 S CB 1.542 64.710 63.200 -0.053 0.000 0.906 48 S HN 0.741 nan 8.310 nan 0.000 0.528 49 A N 1.924 124.718 122.820 -0.044 0.000 1.927 49 A HA -0.202 4.118 4.320 0.000 0.000 0.220 49 A C 1.807 179.356 177.584 -0.058 0.000 1.185 49 A CA 2.241 54.252 52.037 -0.044 0.000 0.639 49 A CB -1.323 17.660 19.000 -0.028 0.000 0.820 49 A HN 0.906 nan 8.150 nan 0.000 0.451 50 D N -0.646 119.717 120.400 -0.062 0.000 2.104 50 D HA -0.103 4.537 4.640 0.000 0.000 0.194 50 D C 2.041 178.266 176.300 -0.125 0.000 0.994 50 D CA 1.479 55.438 54.000 -0.068 0.000 0.830 50 D CB -0.377 40.390 40.800 -0.055 0.000 0.959 50 D HN 0.205 nan 8.370 nan 0.000 0.452 51 V N 0.706 120.488 119.914 -0.219 0.000 2.343 51 V HA -0.187 3.933 4.120 0.000 0.000 0.247 51 V C 2.537 178.525 176.094 -0.176 0.000 1.051 51 V CA 1.036 63.141 62.300 -0.325 0.000 1.036 51 V CB -0.411 31.127 31.823 -0.475 0.000 0.654 51 V HN 0.241 nan 8.190 nan 0.000 0.451 52 L N 0.837 121.989 121.223 -0.119 0.000 2.191 52 L HA -0.110 4.230 4.340 0.000 0.000 0.212 52 L C 2.187 179.010 176.870 -0.079 0.000 1.103 52 L CA 1.722 56.513 54.840 -0.082 0.000 0.769 52 L CB -0.480 41.538 42.059 -0.067 0.000 0.908 52 L HN 0.550 nan 8.230 nan 0.000 0.438 53 S N -2.261 113.405 115.700 -0.056 0.000 2.557 53 S HA 0.108 4.578 4.470 0.000 0.000 0.223 53 S C 0.787 175.464 174.600 0.128 0.000 0.969 53 S CA -0.282 57.906 58.200 -0.020 0.000 0.927 53 S CB -0.082 63.105 63.200 -0.021 0.000 0.806 53 S HN 0.364 nan 8.310 nan 0.000 0.489 54 S N 1.421 117.178 115.700 0.095 0.000 2.713 54 S HA 0.333 4.803 4.470 0.000 0.000 0.277 54 S C 1.006 175.741 174.600 0.226 0.000 1.168 54 S CA -0.087 58.195 58.200 0.136 0.000 0.994 54 S CB 0.048 63.222 63.200 -0.043 0.000 1.054 54 S HN 0.620 nan 8.310 nan 0.000 0.555 55 H N -0.870 118.304 119.070 0.174 0.000 2.541 55 H HA 0.084 4.640 4.556 0.000 0.000 0.289 55 H C 1.755 177.162 175.328 0.132 0.000 1.054 55 H CA 1.186 57.305 56.048 0.119 0.000 1.250 55 H CB -0.651 29.153 29.762 0.069 0.000 1.369 55 H HN 0.657 nan 8.280 nan 0.000 0.578 56 A N 1.248 123.868 122.820 -0.333 0.000 1.908 56 A HA -0.099 4.221 4.320 0.000 0.000 0.218 56 A C 2.597 180.176 177.584 -0.008 0.000 1.181 56 A CA 1.883 53.816 52.037 -0.173 0.000 0.627 56 A CB -1.147 17.741 19.000 -0.187 0.000 0.818 56 A HN 0.704 nan 8.150 nan 0.000 0.445 57 A N -2.307 120.571 122.820 0.096 0.000 2.147 57 A HA 0.428 4.748 4.320 0.000 0.000 0.211 57 A C 0.582 178.338 177.584 0.286 0.000 1.160 57 A CA 0.954 53.070 52.037 0.131 0.000 0.781 57 A CB -0.125 18.909 19.000 0.055 0.000 0.842 57 A HN 1.234 nan 8.150 nan 0.000 0.475 58 W N -2.173 119.119 121.300 -0.013 0.000 2.929 58 W HA 0.455 5.115 4.660 -0.000 0.000 0.363 58 W C -2.763 173.802 176.519 0.077 0.000 1.168 58 W CA -1.710 55.653 57.345 0.031 0.000 1.163 58 W CB -0.423 29.061 29.460 0.040 0.000 1.455 58 W HN -0.088 nan 8.180 nan 0.000 0.568 59 D N 2.952 123.292 120.400 -0.101 0.000 2.456 59 D HA 0.399 5.039 4.640 0.000 0.000 0.219 59 D C -2.297 173.476 176.300 -0.877 0.000 1.126 59 D CA -1.349 52.470 54.000 -0.301 0.000 0.890 59 D CB 1.016 41.796 40.800 -0.033 0.000 1.025 59 D HN -0.225 nan 8.370 nan 0.000 0.511 60 P HA 0.095 nan 4.420 nan 0.000 0.262 60 P C 1.150 178.028 177.300 -0.704 0.000 1.182 60 P CA 0.433 62.670 63.100 -1.438 0.000 0.761 60 P CB 0.788 32.087 31.700 -0.669 0.000 0.795 61 G N 2.710 111.174 108.800 -0.560 0.000 2.234 61 G HA2 -0.378 3.582 3.960 0.000 0.000 0.260 61 G HA3 -0.378 3.582 3.960 0.000 0.000 0.260 61 G C 1.224 176.025 174.900 -0.166 0.000 0.987 61 G CA 0.585 45.544 45.100 -0.235 0.000 0.625 61 G HN 0.670 nan 8.290 nan 0.000 0.532 62 A N -0.086 122.612 122.820 -0.203 0.000 1.858 62 A HA 0.292 4.612 4.320 0.000 0.000 0.216 62 A C 2.380 179.921 177.584 -0.071 0.000 1.190 62 A CA 2.334 54.306 52.037 -0.108 0.000 0.617 62 A CB -0.388 18.548 19.000 -0.107 0.000 0.827 62 A HN 1.286 nan 8.150 nan 0.000 0.443 63 L N -0.141 121.046 121.223 -0.061 0.000 2.046 63 L HA -0.074 4.266 4.340 0.000 0.000 0.208 63 L C 2.676 179.494 176.870 -0.087 0.000 1.077 63 L CA 2.153 56.945 54.840 -0.081 0.000 0.747 63 L CB -0.907 41.110 42.059 -0.070 0.000 0.896 63 L HN 0.371 nan 8.230 nan 0.000 0.432 64 A N -1.093 121.699 122.820 -0.047 0.000 1.865 64 A HA -0.193 4.127 4.320 0.000 0.000 0.217 64 A C 2.283 179.844 177.584 -0.038 0.000 1.191 64 A CA 2.332 54.347 52.037 -0.037 0.000 0.623 64 A CB -1.203 17.789 19.000 -0.014 0.000 0.826 64 A HN 0.303 nan 8.150 nan 0.000 0.444 65 V N -0.257 119.638 119.914 -0.032 0.000 2.358 65 V HA -0.217 3.903 4.120 0.000 0.000 0.246 65 V C 3.056 179.153 176.094 0.005 0.000 1.047 65 V CA 1.881 64.177 62.300 -0.007 0.000 1.035 65 V CB -1.219 30.606 31.823 0.004 0.000 0.658 65 V HN 0.633 nan 8.190 nan 0.000 0.452 66 A N -0.150 122.664 122.820 -0.010 0.000 1.940 66 A HA -0.243 4.077 4.320 0.000 0.000 0.219 66 A C 2.372 179.949 177.584 -0.013 0.000 1.176 66 A CA 1.877 53.914 52.037 0.000 0.000 0.631 66 A CB -0.486 18.503 19.000 -0.017 0.000 0.814 66 A HN 0.514 nan 8.150 nan 0.000 0.446 67 R N -0.705 119.763 120.500 -0.053 0.000 2.092 67 R HA 0.035 4.375 4.340 0.000 0.000 0.231 67 R C 2.009 178.285 176.300 -0.039 0.000 1.119 67 R CA 1.239 57.302 56.100 -0.061 0.000 0.970 67 R CB -0.395 29.848 30.300 -0.095 0.000 0.864 67 R HN 0.518 nan 8.270 nan 0.000 0.440 68 L N 0.458 121.660 121.223 -0.034 0.000 2.056 68 L HA -0.155 4.185 4.340 0.000 0.000 0.207 68 L C 2.288 179.131 176.870 -0.044 0.000 1.078 68 L CA 1.108 55.920 54.840 -0.047 0.000 0.749 68 L CB -0.425 41.611 42.059 -0.039 0.000 0.901 68 L HN 0.202 nan 8.230 nan 0.000 0.433 69 L N -0.836 120.403 121.223 0.028 0.000 2.131 69 L HA -0.218 4.122 4.340 0.000 0.000 0.210 69 L C 2.844 179.801 176.870 0.144 0.000 1.092 69 L CA 1.130 56.053 54.840 0.138 0.000 0.759 69 L CB -0.520 41.689 42.059 0.249 0.000 0.903 69 L HN 0.266 nan 8.230 nan 0.000 0.435 70 S N 0.271 116.007 115.700 0.060 0.000 2.368 70 S HA -0.222 4.248 4.470 0.000 0.000 0.225 70 S C 1.873 176.458 174.600 -0.026 0.000 1.030 70 S CA 1.712 59.938 58.200 0.043 0.000 0.999 70 S CB -0.092 63.121 63.200 0.021 0.000 0.844 70 S HN 0.676 nan 8.310 nan 0.000 0.459 71 E N 0.822 120.968 120.200 -0.090 0.000 2.047 71 E HA -0.137 4.213 4.350 0.000 0.000 0.191 71 E C 2.102 178.456 176.600 -0.411 0.000 0.987 71 E CA 1.041 57.327 56.400 -0.189 0.000 0.799 71 E CB -0.339 29.276 29.700 -0.142 0.000 0.752 71 E HN 0.432 nan 8.360 nan 0.000 0.449 72 K N -0.152 120.012 120.400 -0.393 0.000 2.057 72 K HA -0.048 4.272 4.320 0.000 0.000 0.206 72 K C 1.515 177.716 176.600 -0.666 0.000 1.050 72 K CA 1.244 57.119 56.287 -0.687 0.000 0.935 72 K CB -0.119 31.838 32.500 -0.906 0.000 0.715 72 K HN 0.127 nan 8.250 nan 0.000 0.439 73 F N 0.226 120.046 119.950 -0.217 0.000 2.765 73 F HA 0.087 4.614 4.527 0.000 0.000 0.302 73 F C -0.252 175.572 175.800 0.041 0.000 1.111 73 F CA 0.016 58.028 58.000 0.019 0.000 1.359 73 F CB -0.341 38.709 39.000 0.083 0.000 1.097 73 F HN 0.122 nan 8.300 nan 0.000 0.577 74 H N -0.550 118.608 119.070 0.146 0.000 2.592 74 H HA -0.047 4.509 4.556 0.000 0.000 0.323 74 H C -0.047 175.344 175.328 0.105 0.000 1.117 74 H CA 0.181 56.285 56.048 0.093 0.000 1.120 74 H CB -1.410 28.394 29.762 0.069 0.000 1.561 74 H HN 0.249 nan 8.280 nan 0.000 0.409 75 A N 0.811 123.724 122.820 0.154 0.000 2.371 75 A HA 0.624 4.944 4.320 0.000 0.000 0.311 75 A C 0.406 178.029 177.584 0.066 0.000 1.068 75 A CA -0.550 51.554 52.037 0.112 0.000 0.744 75 A CB 1.213 20.280 19.000 0.111 0.000 1.239 75 A HN 0.254 nan 8.150 nan 0.000 0.435 76 T N 1.989 116.566 114.554 0.039 0.000 2.916 76 T HA 0.348 4.698 4.350 0.000 0.000 0.303 76 T C -0.275 174.438 174.700 0.022 0.000 1.025 76 T CA 0.668 62.783 62.100 0.024 0.000 1.142 76 T CB 0.102 68.969 68.868 -0.002 0.000 0.947 76 T HN 0.650 nan 8.240 nan 0.000 0.544 77 L N 5.527 126.779 121.223 0.049 0.000 2.343 77 L HA 0.607 4.947 4.340 0.000 0.000 0.278 77 L C -0.986 175.964 176.870 0.133 0.000 0.996 77 L CA -0.543 54.348 54.840 0.084 0.000 0.831 77 L CB 1.392 43.510 42.059 0.098 0.000 1.232 77 L HN 0.404 nan 8.230 nan 0.000 0.413 78 V N 6.539 126.500 119.914 0.080 0.000 2.370 78 V HA 0.512 4.632 4.120 0.000 0.000 0.283 78 V C -0.672 175.571 176.094 0.248 0.000 1.023 78 V CA -0.430 61.890 62.300 0.034 0.000 0.857 78 V CB 0.824 32.517 31.823 -0.215 0.000 0.985 78 V HN 0.749 nan 8.190 nan 0.000 0.443 79 Y N 2.221 122.623 120.300 0.170 0.000 2.581 79 Y HA 0.813 5.363 4.550 0.000 0.000 0.345 79 Y C -0.571 175.494 175.900 0.274 0.000 1.036 79 Y CA -1.924 56.324 58.100 0.246 0.000 1.042 79 Y CB 1.527 40.046 38.460 0.097 0.000 1.289 79 Y HN 0.475 nan 8.280 nan 0.000 0.471 80 Q N 1.882 121.785 119.800 0.172 0.000 2.274 80 Q HA 0.412 4.752 4.340 0.000 0.000 0.256 80 Q C -0.105 175.927 176.000 0.053 0.000 0.927 80 Q CA -0.161 55.618 55.803 -0.041 0.000 0.939 80 Q CB 1.201 29.724 28.738 -0.357 0.000 1.201 80 Q HN 0.854 nan 8.270 nan 0.000 0.426 81 R N 2.865 123.338 120.500 -0.046 0.000 2.310 81 R HA 0.218 4.558 4.340 0.000 0.000 0.202 81 R C -0.484 175.434 176.300 -0.636 0.000 0.933 81 R CA 0.219 56.156 56.100 -0.272 0.000 1.054 81 R CB 0.313 30.349 30.300 -0.440 0.000 0.985 81 R HN 0.407 nan 8.270 nan 0.000 0.489 82 F N -1.443 118.574 119.950 0.111 0.000 2.613 82 F HA 0.252 4.779 4.527 0.000 0.000 0.314 82 F C 0.450 176.337 175.800 0.144 0.000 1.075 82 F CA -1.179 56.914 58.000 0.155 0.000 0.945 82 F CB 1.477 40.638 39.000 0.267 0.000 1.310 82 F HN -0.300 nan 8.300 nan 0.000 0.467 83 S N 0.935 116.824 115.700 0.316 0.000 2.560 83 S HA 0.090 4.560 4.470 0.000 0.000 0.284 83 S C 1.438 176.146 174.600 0.180 0.000 1.327 83 S CA -0.448 57.872 58.200 0.200 0.000 1.055 83 S CB 0.457 63.737 63.200 0.134 0.000 0.868 83 S HN 0.749 nan 8.310 nan 0.000 0.506 84 R N 4.039 124.620 120.500 0.134 0.000 2.241 84 R HA -0.042 4.298 4.340 0.000 0.000 0.224 84 R C 1.589 177.897 176.300 0.014 0.000 1.101 84 R CA 1.358 57.505 56.100 0.078 0.000 0.995 84 R CB -0.547 29.685 30.300 -0.115 0.000 0.870 84 R HN 0.660 nan 8.270 nan 0.000 0.463 85 L N 0.705 121.936 121.223 0.014 0.000 2.141 85 L HA -0.098 4.242 4.340 0.000 0.000 0.209 85 L C 2.218 179.057 176.870 -0.052 0.000 1.094 85 L CA 0.671 55.495 54.840 -0.026 0.000 0.763 85 L CB -0.156 41.891 42.059 -0.021 0.000 0.908 85 L HN 0.055 nan 8.230 nan 0.000 0.437 86 V N -2.034 117.871 119.914 -0.015 0.000 2.331 86 V HA -0.132 3.988 4.120 0.000 0.000 0.242 86 V C 0.141 176.266 176.094 0.051 0.000 1.034 86 V CA 0.931 63.194 62.300 -0.061 0.000 1.027 86 V CB -0.247 31.565 31.823 -0.019 0.000 0.667 86 V HN 0.282 nan 8.190 nan 0.000 0.457 87 Y N 0.425 120.737 120.300 0.020 0.000 2.362 87 Y HA 0.442 4.992 4.550 -0.000 0.000 0.326 87 Y C -1.040 174.900 175.900 0.068 0.000 1.083 87 Y CA -1.855 56.259 58.100 0.024 0.000 1.073 87 Y CB 1.329 39.811 38.460 0.036 0.000 1.211 87 Y HN 0.124 nan 8.280 nan 0.000 0.433 88 D N 4.685 125.054 120.400 -0.051 0.000 2.374 88 D HA 0.107 4.747 4.640 0.000 0.000 0.240 88 D C 0.467 177.016 176.300 0.415 0.000 1.229 88 D CA 0.166 54.261 54.000 0.158 0.000 0.895 88 D CB 0.630 41.446 40.800 0.028 0.000 1.046 88 D HN 0.741 nan 8.370 nan 0.000 0.498 89 C N 3.310 122.925 119.300 0.526 0.000 2.449 89 C HA -0.031 4.429 4.460 0.000 0.000 0.283 89 C C 1.781 177.223 174.990 0.752 0.000 1.453 89 C CA 0.019 59.427 59.018 0.651 0.000 1.779 89 C CB -1.375 26.396 27.740 0.051 0.000 1.779 89 C HN 0.596 nan 8.230 nan 0.000 0.546 90 N N 1.242 120.256 118.700 0.523 0.000 2.362 90 N HA 0.052 4.793 4.740 0.000 0.000 0.211 90 N C -0.145 175.603 175.510 0.397 0.000 1.170 90 N CA 0.354 53.707 53.050 0.504 0.000 0.828 90 N CB -0.097 38.586 38.487 0.327 0.000 1.034 90 N HN 0.370 nan 8.380 nan 0.000 0.475 91 R N 0.370 121.052 120.500 0.304 0.000 2.673 91 R HA 0.463 4.803 4.340 0.000 0.000 0.281 91 R C -2.807 173.276 176.300 -0.363 0.000 0.991 91 R CA -1.793 54.216 56.100 -0.151 0.000 0.896 91 R CB 1.623 31.822 30.300 -0.168 0.000 1.201 91 R HN 0.062 nan 8.270 nan 0.000 0.457 92 P HA 0.256 nan 4.420 nan 0.000 0.276 92 P C -2.099 175.021 177.300 -0.300 0.000 1.244 92 P CA -1.518 61.324 63.100 -0.431 0.000 0.801 92 P CB 0.796 32.303 31.700 -0.321 0.000 1.006 93 P HA -0.148 nan 4.420 nan 0.000 0.221 93 P C 1.253 178.485 177.300 -0.112 0.000 1.145 93 P CA 1.427 64.453 63.100 -0.124 0.000 0.795 93 P CB -0.180 31.507 31.700 -0.021 0.000 0.775 94 E N -0.657 119.485 120.200 -0.097 0.000 2.435 94 E HA -0.016 4.334 4.350 0.000 0.000 0.195 94 E C 0.497 177.038 176.600 -0.099 0.000 1.029 94 E CA 0.217 56.572 56.400 -0.076 0.000 0.865 94 E CB -0.431 29.241 29.700 -0.047 0.000 0.833 94 E HN 0.041 nan 8.360 nan 0.000 0.510 95 S N 2.166 117.781 115.700 -0.143 0.000 2.528 95 S HA 0.163 4.633 4.470 0.000 0.000 0.277 95 S C -1.749 172.763 174.600 -0.146 0.000 1.297 95 S CA -1.372 56.742 58.200 -0.143 0.000 1.052 95 S CB 1.253 64.345 63.200 -0.180 0.000 0.917 95 S HN -0.144 nan 8.310 nan 0.000 0.492 96 P HA -0.020 nan 4.420 nan 0.000 0.221 96 P C 0.877 178.103 177.300 -0.122 0.000 1.145 96 P CA 0.829 63.868 63.100 -0.103 0.000 0.795 96 P CB 0.122 31.781 31.700 -0.069 0.000 0.775 97 S N -1.072 114.548 115.700 -0.133 0.000 2.562 97 S HA 0.103 4.573 4.470 0.000 0.000 0.221 97 S C 1.885 176.352 174.600 -0.222 0.000 0.975 97 S CA 0.623 58.740 58.200 -0.138 0.000 0.918 97 S CB -0.532 62.605 63.200 -0.106 0.000 0.772 97 S HN 0.148 nan 8.310 nan 0.000 0.531 98 A N 1.416 124.038 122.820 -0.330 0.000 1.902 98 A HA 0.134 4.454 4.320 0.000 0.000 0.217 98 A C 1.137 178.329 177.584 -0.654 0.000 1.181 98 A CA 1.014 52.667 52.037 -0.639 0.000 0.623 98 A CB -0.225 18.293 19.000 -0.803 0.000 0.818 98 A HN 0.501 nan 8.150 nan 0.000 0.443 99 M N 0.931 120.293 119.600 -0.395 0.000 2.126 99 M HA 0.260 4.740 4.480 0.000 0.000 0.217 99 M C -2.890 173.314 176.300 -0.161 0.000 0.873 99 M CA -1.640 53.503 55.300 -0.261 0.000 0.707 99 M CB 2.117 34.595 32.600 -0.204 0.000 1.515 99 M HN 0.028 nan 8.290 nan 0.000 0.369 100 P HA 0.109 nan 4.420 nan 0.000 0.280 100 P C 0.915 178.191 177.300 -0.041 0.000 1.244 100 P CA -0.321 62.730 63.100 -0.081 0.000 0.784 100 P CB 1.298 32.960 31.700 -0.063 0.000 0.913 101 V N 0.650 120.550 119.914 -0.022 0.000 2.667 101 V HA 0.037 4.157 4.120 0.000 0.000 0.252 101 V C 0.711 176.831 176.094 0.043 0.000 1.065 101 V CA 1.265 63.575 62.300 0.016 0.000 1.083 101 V CB -1.149 30.688 31.823 0.023 0.000 0.692 101 V HN 0.421 nan 8.190 nan 0.000 0.468 102 K N -0.040 120.382 120.400 0.037 0.000 2.477 102 K HA 0.630 4.950 4.320 0.000 0.000 0.255 102 K C -1.115 175.527 176.600 0.070 0.000 0.952 102 K CA -0.302 56.022 56.287 0.062 0.000 0.826 102 K CB 2.322 34.856 32.500 0.056 0.000 1.331 102 K HN 0.137 nan 8.250 nan 0.000 0.437 103 S N 1.652 117.420 115.700 0.115 0.000 2.530 103 S HA 0.206 4.676 4.470 0.000 0.000 0.322 103 S C -0.037 174.688 174.600 0.209 0.000 1.085 103 S CA -0.153 58.130 58.200 0.139 0.000 1.096 103 S CB 0.230 63.492 63.200 0.104 0.000 0.988 103 S HN 0.765 nan 8.310 nan 0.000 0.466 104 E N 1.625 121.941 120.200 0.193 0.000 3.365 104 E HA -0.337 4.013 4.350 0.000 0.000 0.433 104 E C 1.088 177.714 176.600 0.044 0.000 1.581 104 E CA 2.411 58.919 56.400 0.179 0.000 1.316 104 E CB -1.141 28.715 29.700 0.261 0.000 1.452 104 E HN 0.874 nan 8.360 nan 0.000 0.452 105 I N -1.760 118.743 120.570 -0.113 0.000 3.419 105 I HA 0.081 4.252 4.170 0.000 0.000 0.286 105 I C 0.389 176.318 176.117 -0.313 0.000 1.268 105 I CA 0.322 61.448 61.300 -0.290 0.000 1.414 105 I CB 0.020 37.745 38.000 -0.457 0.000 1.074 105 I HN 0.107 nan 8.210 nan 0.000 0.457 106 Y N 2.291 122.607 120.300 0.026 0.000 2.327 106 Y HA 0.420 4.970 4.550 0.000 0.000 0.336 106 Y C 0.110 176.019 175.900 0.015 0.000 1.035 106 Y CA -0.901 57.208 58.100 0.016 0.000 1.165 106 Y CB 0.511 38.976 38.460 0.009 0.000 1.181 106 Y HN 0.053 nan 8.280 nan 0.000 0.494 107 D N 2.747 123.242 120.400 0.159 0.000 2.345 107 D HA 0.324 4.964 4.640 0.000 0.000 0.247 107 D C -0.868 175.495 176.300 0.104 0.000 1.108 107 D CA -0.002 54.061 54.000 0.104 0.000 0.894 107 D CB 0.618 41.461 40.800 0.071 0.000 1.203 107 D HN 0.434 nan 8.370 nan 0.000 0.430 108 I N 5.202 125.823 120.570 0.085 0.000 2.460 108 I HA 0.220 4.390 4.170 0.000 0.000 0.277 108 I C -1.769 174.397 176.117 0.081 0.000 1.057 108 I CA -1.748 59.590 61.300 0.064 0.000 1.179 108 I CB 1.802 39.825 38.000 0.038 0.000 1.329 108 I HN 0.361 nan 8.210 nan 0.000 0.478 109 P HA -0.127 nan 4.420 nan 0.000 0.218 109 P C 1.714 179.084 177.300 0.117 0.000 1.148 109 P CA 0.929 64.082 63.100 0.089 0.000 0.822 109 P CB 0.280 32.002 31.700 0.038 0.000 0.784 110 G N -0.621 108.226 108.800 0.077 0.000 2.498 110 G HA2 -0.196 3.765 3.960 0.000 0.000 0.219 110 G HA3 -0.196 3.765 3.960 0.000 0.000 0.219 110 G C 1.154 176.082 174.900 0.046 0.000 1.119 110 G CA 0.545 45.686 45.100 0.069 0.000 0.766 110 G HN 0.256 nan 8.290 nan 0.000 0.552 111 N N -0.478 118.250 118.700 0.047 0.000 2.238 111 N HA 0.149 4.889 4.740 0.000 0.000 0.222 111 N C -0.415 175.122 175.510 0.046 0.000 1.133 111 N CA -0.714 52.344 53.050 0.013 0.000 0.854 111 N CB 0.145 38.616 38.487 -0.026 0.000 1.041 111 N HN 0.278 nan 8.380 nan 0.000 0.510 112 F N 2.411 122.359 119.950 -0.003 0.000 2.541 112 F HA 0.089 4.616 4.527 0.000 0.000 0.378 112 F C 0.718 176.521 175.800 0.004 0.000 1.068 112 F CA -0.974 57.026 58.000 0.001 0.000 1.199 112 F CB 0.233 39.237 39.000 0.007 0.000 1.091 112 F HN 0.095 nan 8.300 nan 0.000 0.555 113 D N 5.429 125.228 120.400 -1.002 0.000 2.982 113 D HA -0.246 4.394 4.640 0.000 0.000 0.207 113 D C -0.588 175.446 176.300 -0.443 0.000 1.258 113 D CA 0.565 54.047 54.000 -0.862 0.000 0.758 113 D CB -0.437 39.513 40.800 -1.416 0.000 0.886 113 D HN 0.594 nan 8.370 nan 0.000 0.389 114 L N 1.921 123.008 121.223 -0.227 0.000 2.453 114 L HA 0.157 4.497 4.340 0.000 0.000 0.272 114 L C 1.281 178.115 176.870 -0.060 0.000 1.182 114 L CA -0.465 54.320 54.840 -0.091 0.000 0.858 114 L CB 0.386 42.418 42.059 -0.045 0.000 1.120 114 L HN 0.408 nan 8.230 nan 0.000 0.474 115 D N 1.067 121.459 120.400 -0.012 0.000 2.398 115 D HA 0.029 4.669 4.640 0.000 0.000 0.247 115 D C 0.643 176.962 176.300 0.033 0.000 1.227 115 D CA -0.439 53.564 54.000 0.004 0.000 0.980 115 D CB 0.625 41.437 40.800 0.020 0.000 1.106 115 D HN 0.489 nan 8.370 nan 0.000 0.493 116 E N -0.577 119.645 120.200 0.036 0.000 2.106 116 E HA -0.130 4.220 4.350 0.000 0.000 0.192 116 E C 1.997 178.661 176.600 0.108 0.000 0.984 116 E CA 1.095 57.531 56.400 0.060 0.000 0.806 116 E CB -0.191 29.531 29.700 0.036 0.000 0.750 116 E HN 0.570 nan 8.360 nan 0.000 0.458 117 A N 1.308 124.183 122.820 0.093 0.000 1.933 117 A HA -0.234 4.086 4.320 0.000 0.000 0.218 117 A C 2.078 179.777 177.584 0.193 0.000 1.175 117 A CA 1.676 53.791 52.037 0.130 0.000 0.628 117 A CB -0.284 18.766 19.000 0.084 0.000 0.814 117 A HN 0.107 nan 8.150 nan 0.000 0.444 118 E N 0.109 120.401 120.200 0.153 0.000 2.076 118 E HA -0.077 4.273 4.350 0.000 0.000 0.190 118 E C 2.165 178.871 176.600 0.177 0.000 0.979 118 E CA 1.145 57.650 56.400 0.176 0.000 0.807 118 E CB -0.261 29.525 29.700 0.143 0.000 0.761 118 E HN 0.574 nan 8.360 nan 0.000 0.454 119 R N -0.788 119.796 120.500 0.140 0.000 2.091 119 R HA -0.125 4.215 4.340 0.000 0.000 0.238 119 R C 2.320 178.710 176.300 0.151 0.000 1.136 119 R CA 1.460 57.636 56.100 0.127 0.000 0.959 119 R CB -0.557 29.797 30.300 0.090 0.000 0.856 119 R HN 0.241 nan 8.270 nan 0.000 0.437 120 F N 1.402 121.392 119.950 0.066 0.000 2.102 120 F HA -0.144 4.383 4.527 0.000 0.000 0.298 120 F C 2.301 178.128 175.800 0.046 0.000 1.105 120 F CA 1.362 59.394 58.000 0.053 0.000 1.239 120 F CB -0.406 38.618 39.000 0.039 0.000 0.991 120 F HN -0.019 nan 8.300 nan 0.000 0.474 121 A N 0.736 123.629 122.820 0.121 0.000 1.908 121 A HA -0.218 4.102 4.320 0.000 0.000 0.218 121 A C 2.322 179.810 177.584 -0.160 0.000 1.181 121 A CA 1.952 54.025 52.037 0.059 0.000 0.627 121 A CB -0.736 18.449 19.000 0.309 0.000 0.818 121 A HN 0.495 nan 8.150 nan 0.000 0.445 122 R N -1.183 119.319 120.500 0.003 0.000 2.090 122 R HA -0.047 4.293 4.340 0.000 0.000 0.228 122 R C 2.222 178.394 176.300 -0.213 0.000 1.110 122 R CA 1.652 57.724 56.100 -0.045 0.000 0.973 122 R CB -0.644 29.777 30.300 0.202 0.000 0.869 122 R HN 0.513 nan 8.270 nan 0.000 0.440 123 T N 0.144 114.571 114.554 -0.212 0.000 2.777 123 T HA -0.148 4.202 4.350 0.000 0.000 0.266 123 T C 1.919 176.404 174.700 -0.357 0.000 1.040 123 T CA 1.691 63.613 62.100 -0.296 0.000 1.141 123 T CB -0.186 68.587 68.868 -0.158 0.000 0.868 123 T HN 0.219 nan 8.240 nan 0.000 0.444 124 S N 0.783 116.135 115.700 -0.581 0.000 2.387 124 S HA 0.051 4.521 4.470 0.000 0.000 0.226 124 S C 2.299 176.668 174.600 -0.385 0.000 1.026 124 S CA 1.131 59.005 58.200 -0.543 0.000 0.972 124 S CB -0.386 62.325 63.200 -0.813 0.000 0.814 124 S HN 0.489 nan 8.310 nan 0.000 0.477 125 A N 0.698 123.196 122.820 -0.537 0.000 1.898 125 A HA 0.299 4.619 4.320 0.000 0.000 0.214 125 A C 2.102 179.505 177.584 -0.302 0.000 1.183 125 A CA 0.960 52.633 52.037 -0.607 0.000 0.622 125 A CB -0.381 17.580 19.000 -1.731 0.000 0.824 125 A HN 0.548 nan 8.150 nan 0.000 0.444 126 L N -3.284 117.769 121.223 -0.284 0.000 2.435 126 L HA 0.115 4.455 4.340 0.000 0.000 0.195 126 L C 2.478 179.320 176.870 -0.047 0.000 1.072 126 L CA 0.816 55.617 54.840 -0.065 0.000 0.833 126 L CB -0.588 41.477 42.059 0.009 0.000 1.081 126 L HN 0.467 nan 8.230 nan 0.000 0.485 127 Y N 0.652 120.729 120.300 -0.371 0.000 2.153 127 Y HA -0.119 4.431 4.550 0.000 0.000 0.289 127 Y C 2.319 178.216 175.900 -0.005 0.000 1.119 127 Y CA 1.515 59.414 58.100 -0.336 0.000 1.116 127 Y CB -0.317 37.565 38.460 -0.962 0.000 1.004 127 Y HN -0.212 nan 8.280 nan 0.000 0.501 128 V N 1.439 121.264 119.914 -0.149 0.000 2.307 128 V HA -0.194 3.926 4.120 0.000 0.000 0.245 128 V C -0.551 175.485 176.094 -0.097 0.000 1.045 128 V CA 2.325 64.526 62.300 -0.164 0.000 1.024 128 V CB -1.725 30.048 31.823 -0.082 0.000 0.651 128 V HN 0.298 nan 8.190 nan 0.000 0.449 129 P HA -0.174 nan 4.420 nan 0.000 0.218 129 P C 1.635 178.915 177.300 -0.033 0.000 1.148 129 P CA 1.391 64.469 63.100 -0.037 0.000 0.822 129 P CB -0.093 31.600 31.700 -0.012 0.000 0.784 130 F N -0.067 119.774 119.950 -0.182 0.000 2.060 130 F HA -0.198 4.329 4.527 -0.000 0.000 0.295 130 F C 2.412 178.031 175.800 -0.302 0.000 1.120 130 F CA 1.766 59.613 58.000 -0.255 0.000 1.205 130 F CB -0.790 38.026 39.000 -0.306 0.000 0.986 130 F HN -0.013 nan 8.300 nan 0.000 0.470 131 H N -0.321 118.665 119.070 -0.140 0.000 2.423 131 H HA -0.099 4.457 4.556 0.000 0.000 0.297 131 H C 1.783 177.038 175.328 -0.121 0.000 1.075 131 H CA 1.481 57.448 56.048 -0.135 0.000 1.342 131 H CB -0.498 29.200 29.762 -0.106 0.000 1.395 131 H HN 0.302 nan 8.280 nan 0.000 0.530 132 D N 0.561 120.938 120.400 -0.038 0.000 2.123 132 D HA -0.132 4.508 4.640 0.000 0.000 0.196 132 D C 2.409 178.644 176.300 -0.108 0.000 0.992 132 D CA 0.890 54.859 54.000 -0.051 0.000 0.833 132 D CB -0.057 40.712 40.800 -0.051 0.000 0.954 132 D HN 0.150 nan 8.370 nan 0.000 0.455 133 R N 0.572 120.961 120.500 -0.185 0.000 2.066 133 R HA -0.057 4.283 4.340 0.000 0.000 0.232 133 R C 2.125 178.259 176.300 -0.275 0.000 1.131 133 R CA 0.844 56.815 56.100 -0.215 0.000 0.955 133 R CB -0.700 29.457 30.300 -0.239 0.000 0.851 133 R HN 0.022 nan 8.270 nan 0.000 0.432 134 V N 0.156 119.810 119.914 -0.433 0.000 2.287 134 V HA -0.262 3.858 4.120 0.000 0.000 0.248 134 V C 2.175 178.041 176.094 -0.381 0.000 1.053 134 V CA 2.288 64.266 62.300 -0.537 0.000 1.027 134 V CB -0.641 30.612 31.823 -0.950 0.000 0.646 134 V HN 0.368 nan 8.190 nan 0.000 0.447 135 S N -0.825 114.748 115.700 -0.212 0.000 2.382 135 S HA -0.243 4.227 4.470 0.000 0.000 0.228 135 S C 1.999 176.566 174.600 -0.055 0.000 1.027 135 S CA 1.723 59.906 58.200 -0.029 0.000 0.991 135 S CB -0.277 62.965 63.200 0.069 0.000 0.823 135 S HN 0.767 nan 8.310 nan 0.000 0.469 136 E N 1.032 121.185 120.200 -0.079 0.000 2.051 136 E HA -0.137 4.213 4.350 0.000 0.000 0.192 136 E C 1.971 178.529 176.600 -0.071 0.000 0.991 136 E CA 1.092 57.453 56.400 -0.065 0.000 0.799 136 E CB -0.213 29.445 29.700 -0.070 0.000 0.748 136 E HN 0.473 nan 8.360 nan 0.000 0.449 137 I N 0.961 121.471 120.570 -0.101 0.000 2.163 137 I HA -0.309 3.861 4.170 0.000 0.000 0.243 137 I C 2.468 178.539 176.117 -0.075 0.000 1.085 137 I CA 1.126 62.371 61.300 -0.092 0.000 1.347 137 I CB -0.234 37.695 38.000 -0.118 0.000 1.044 137 I HN 0.228 nan 8.210 nan 0.000 0.408 138 I N 0.577 121.095 120.570 -0.086 0.000 2.179 138 I HA -0.280 3.890 4.170 0.000 0.000 0.242 138 I C 2.796 178.892 176.117 -0.034 0.000 1.088 138 I CA 1.334 62.599 61.300 -0.058 0.000 1.357 138 I CB -0.503 37.466 38.000 -0.052 0.000 1.051 138 I HN 0.189 nan 8.210 nan 0.000 0.409 139 A N 0.458 123.260 122.820 -0.030 0.000 1.902 139 A HA -0.236 4.084 4.320 0.000 0.000 0.217 139 A C 2.199 179.771 177.584 -0.021 0.000 1.181 139 A CA 1.763 53.788 52.037 -0.019 0.000 0.623 139 A CB -0.595 18.396 19.000 -0.016 0.000 0.818 139 A HN 0.430 nan 8.150 nan 0.000 0.443 140 E N -0.632 119.552 120.200 -0.027 0.000 2.051 140 E HA -0.186 4.164 4.350 0.000 0.000 0.192 140 E C 2.396 178.984 176.600 -0.021 0.000 0.991 140 E CA 1.088 57.474 56.400 -0.023 0.000 0.799 140 E CB -0.139 29.544 29.700 -0.028 0.000 0.748 140 E HN 0.376 nan 8.360 nan 0.000 0.449 141 R N 0.752 121.237 120.500 -0.025 0.000 2.073 141 R HA -0.153 4.187 4.340 0.000 0.000 0.234 141 R C 2.299 178.589 176.300 -0.016 0.000 1.134 141 R CA 1.350 57.438 56.100 -0.020 0.000 0.952 141 R CB -0.578 29.707 30.300 -0.025 0.000 0.850 141 R HN 0.375 nan 8.270 nan 0.000 0.433 142 Q N 0.133 119.923 119.800 -0.016 0.000 2.084 142 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 142 Q C 2.190 178.184 176.000 -0.010 0.000 0.978 142 Q CA 1.628 57.424 55.803 -0.012 0.000 0.844 142 Q CB -0.245 28.487 28.738 -0.010 0.000 0.898 142 Q HN 0.368 nan 8.270 nan 0.000 0.426 143 A N 1.082 123.895 122.820 -0.011 0.000 1.978 143 A HA -0.124 4.196 4.320 0.000 0.000 0.220 143 A C 2.078 179.657 177.584 -0.009 0.000 1.170 143 A CA 1.626 53.658 52.037 -0.009 0.000 0.636 143 A CB -0.553 18.441 19.000 -0.010 0.000 0.810 143 A HN 0.379 nan 8.150 nan 0.000 0.448 144 A N -1.569 121.246 122.820 -0.009 0.000 2.302 144 A HA 0.437 4.757 4.320 0.000 0.000 0.219 144 A C 1.645 179.225 177.584 -0.007 0.000 1.243 144 A CA 0.996 53.028 52.037 -0.008 0.000 0.856 144 A CB -1.173 17.822 19.000 -0.009 0.000 0.893 144 A HN 1.882 nan 8.150 nan 0.000 0.491 145 G N -0.258 108.538 108.800 -0.007 0.000 2.203 145 G HA2 -0.289 3.671 3.960 0.000 0.000 0.263 145 G HA3 -0.289 3.671 3.960 0.000 0.000 0.263 145 G C 0.283 175.179 174.900 -0.006 0.000 1.012 145 G CA 0.534 45.630 45.100 -0.006 0.000 0.749 145 G HN 0.655 nan 8.290 nan 0.000 0.512 146 R N -0.202 120.293 120.500 -0.008 0.000 2.457 146 R HA 0.461 4.801 4.340 0.000 0.000 0.284 146 R C 0.675 176.969 176.300 -0.009 0.000 1.024 146 R CA -0.675 55.420 56.100 -0.007 0.000 1.025 146 R CB 0.959 31.255 30.300 -0.007 0.000 1.063 146 R HN 0.234 nan 8.270 nan 0.000 0.493 147 K N 1.502 121.898 120.400 -0.007 0.000 2.326 147 K HA 0.172 4.492 4.320 0.000 0.000 0.275 147 K C -0.991 175.599 176.600 -0.016 0.000 1.018 147 K CA -0.111 56.170 56.287 -0.010 0.000 0.962 147 K CB 0.752 33.247 32.500 -0.008 0.000 0.953 147 K HN 0.230 nan 8.250 nan 0.000 0.475 148 V N 4.574 124.476 119.914 -0.020 0.000 2.483 148 V HA 0.276 4.396 4.120 0.000 0.000 0.297 148 V C -0.860 175.214 176.094 -0.033 0.000 1.027 148 V CA -0.979 61.304 62.300 -0.029 0.000 0.855 148 V CB 1.819 33.625 31.823 -0.029 0.000 0.995 148 V HN 0.486 nan 8.190 nan 0.000 0.424 149 V N 5.608 125.493 119.914 -0.049 0.000 2.350 149 V HA 0.376 4.496 4.120 0.000 0.000 0.285 149 V C -0.089 175.966 176.094 -0.065 0.000 1.014 149 V CA -0.618 61.647 62.300 -0.059 0.000 0.831 149 V CB 1.871 33.643 31.823 -0.085 0.000 1.000 149 V HN 0.623 nan 8.190 nan 0.000 0.433 150 V N 6.310 126.201 119.914 -0.037 0.000 2.408 150 V HA 0.370 4.490 4.120 0.000 0.000 0.267 150 V C -0.028 176.058 176.094 -0.013 0.000 1.047 150 V CA -0.243 62.042 62.300 -0.024 0.000 0.937 150 V CB 1.426 33.256 31.823 0.011 0.000 0.999 150 V HN 0.604 nan 8.190 nan 0.000 0.472 151 V N 4.574 124.473 119.914 -0.024 0.000 2.443 151 V HA 0.455 4.575 4.120 0.000 0.000 0.293 151 V C 0.259 176.376 176.094 0.039 0.000 1.021 151 V CA -0.526 61.770 62.300 -0.006 0.000 0.848 151 V CB 2.136 33.917 31.823 -0.069 0.000 0.998 151 V HN 0.953 nan 8.190 nan 0.000 0.424 152 T N 3.631 118.244 114.554 0.098 0.000 2.875 152 T HA 0.729 5.079 4.350 0.000 0.000 0.284 152 T C -0.565 174.246 174.700 0.185 0.000 0.995 152 T CA -0.628 61.566 62.100 0.157 0.000 1.060 152 T CB 1.358 70.388 68.868 0.269 0.000 0.967 152 T HN 0.275 nan 8.240 nan 0.000 0.476 153 I N 3.395 124.029 120.570 0.105 0.000 2.382 153 I HA 0.406 4.576 4.170 0.000 0.000 0.286 153 I C -0.410 175.682 176.117 -0.042 0.000 1.002 153 I CA -0.584 60.766 61.300 0.085 0.000 1.135 153 I CB 0.826 38.847 38.000 0.035 0.000 1.288 153 I HN 0.812 nan 8.210 nan 0.000 0.448 154 H N 2.545 121.658 119.070 0.072 0.000 2.834 154 H HA 0.695 5.251 4.556 0.000 0.000 0.369 154 H C -0.068 175.319 175.328 0.099 0.000 1.174 154 H CA -0.583 55.523 56.048 0.095 0.000 1.165 154 H CB 2.069 31.911 29.762 0.133 0.000 1.820 154 H HN 0.575 nan 8.280 nan 0.000 0.558 155 S N 1.101 116.921 115.700 0.200 0.000 2.568 155 S HA 0.752 5.222 4.470 0.000 0.000 0.293 155 S C -1.136 173.577 174.600 0.188 0.000 1.089 155 S CA -0.862 57.389 58.200 0.085 0.000 0.945 155 S CB 1.162 64.294 63.200 -0.113 0.000 1.077 155 S HN 0.546 nan 8.310 nan 0.000 0.485 156 F N -0.886 119.058 119.950 -0.010 0.000 2.620 156 F HA 0.795 5.322 4.527 0.000 0.000 0.320 156 F C -0.076 175.656 175.800 -0.113 0.000 1.069 156 F CA -0.972 57.005 58.000 -0.039 0.000 0.953 156 F CB 1.140 40.111 39.000 -0.048 0.000 1.322 156 F HN 0.570 nan 8.300 nan 0.000 0.479 157 T N 2.766 117.317 114.554 -0.005 0.000 2.869 157 T HA 0.309 4.659 4.350 0.000 0.000 0.295 157 T C -1.544 173.137 174.700 -0.033 0.000 0.987 157 T CA -1.728 60.276 62.100 -0.160 0.000 1.109 157 T CB 1.012 69.607 68.868 -0.455 0.000 0.932 157 T HN 0.566 nan 8.240 nan 0.000 0.518 158 P HA 0.026 nan 4.420 nan 0.000 0.219 158 P C 0.126 177.514 177.300 0.146 0.000 1.150 158 P CA 0.521 63.648 63.100 0.046 0.000 0.814 158 P CB 0.168 32.031 31.700 0.272 0.000 0.787 159 V N 0.617 120.651 119.914 0.200 0.000 2.398 159 V HA 0.332 4.452 4.120 0.000 0.000 0.286 159 V C -0.948 175.273 176.094 0.212 0.000 1.026 159 V CA -0.580 61.863 62.300 0.239 0.000 0.868 159 V CB 1.171 33.130 31.823 0.226 0.000 0.982 159 V HN -0.001 nan 8.190 nan 0.000 0.443 160 Y N 3.769 124.082 120.300 0.021 0.000 2.307 160 Y HA 0.386 4.936 4.550 0.000 0.000 0.323 160 Y C 0.359 176.257 175.900 -0.004 0.000 1.100 160 Y CA -0.837 57.221 58.100 -0.069 0.000 1.140 160 Y CB 0.713 39.064 38.460 -0.182 0.000 1.159 160 Y HN 0.915 nan 8.280 nan 0.000 0.436 161 H N 4.336 123.175 119.070 -0.385 0.000 2.626 161 H HA -0.246 4.310 4.556 0.000 0.000 0.317 161 H C 1.393 176.659 175.328 -0.104 0.000 1.140 161 H CA 0.905 56.769 56.048 -0.306 0.000 1.134 161 H CB -0.944 28.533 29.762 -0.475 0.000 1.486 161 H HN 1.215 nan 8.280 nan 0.000 0.417 162 G N -0.602 108.249 108.800 0.085 0.000 2.320 162 G HA2 -0.404 3.556 3.960 0.000 0.000 0.242 162 G HA3 -0.404 3.556 3.960 0.000 0.000 0.242 162 G C 0.643 175.603 174.900 0.100 0.000 1.033 162 G CA 0.433 45.581 45.100 0.079 0.000 0.620 162 G HN 0.497 nan 8.290 nan 0.000 0.517 163 R N 0.011 120.575 120.500 0.108 0.000 2.811 163 R HA 0.546 4.886 4.340 0.000 0.000 0.265 163 R C 0.009 176.430 176.300 0.202 0.000 1.026 163 R CA 0.243 56.421 56.100 0.130 0.000 1.142 163 R CB 0.000 30.362 30.300 0.103 0.000 1.027 163 R HN 0.391 nan 8.270 nan 0.000 0.465 164 F N 0.459 120.440 119.950 0.052 0.000 2.522 164 F HA 0.478 5.005 4.527 0.000 0.000 0.324 164 F C -0.370 175.460 175.800 0.050 0.000 1.077 164 F CA -1.049 56.983 58.000 0.053 0.000 0.944 164 F CB 1.334 40.355 39.000 0.035 0.000 1.175 164 F HN 0.266 nan 8.300 nan 0.000 0.468 165 R N 4.276 124.125 120.500 -1.086 0.000 2.198 165 R HA 0.192 4.532 4.340 0.000 0.000 0.339 165 R C 0.557 176.315 176.300 -0.903 0.000 1.020 165 R CA -0.177 55.496 56.100 -0.711 0.000 0.864 165 R CB 0.932 31.033 30.300 -0.332 0.000 1.105 165 R HN 0.816 nan 8.270 nan 0.000 0.463 166 E N 1.272 121.214 120.200 -0.429 0.000 2.299 166 E HA -0.054 4.296 4.350 0.000 0.000 0.193 166 E C 0.498 177.040 176.600 -0.097 0.000 0.998 166 E CA 0.199 56.485 56.400 -0.189 0.000 0.851 166 E CB 0.482 30.169 29.700 -0.021 0.000 0.795 166 E HN 0.226 nan 8.360 nan 0.000 0.492 167 V N 1.777 121.635 119.914 -0.093 0.000 2.617 167 V HA -0.128 3.992 4.120 0.000 0.000 0.304 167 V C 0.697 176.855 176.094 0.107 0.000 1.040 167 V CA 0.981 63.273 62.300 -0.013 0.000 1.149 167 V CB 1.020 32.795 31.823 -0.080 0.000 0.914 167 V HN 0.181 nan 8.190 nan 0.000 0.487 168 E N 4.869 125.120 120.200 0.085 0.000 2.290 168 E HA 0.355 4.705 4.350 0.000 0.000 0.199 168 E C -0.195 176.475 176.600 0.116 0.000 0.912 168 E CA 0.224 56.657 56.400 0.055 0.000 0.924 168 E CB 0.640 30.322 29.700 -0.030 0.000 0.901 168 E HN 0.685 nan 8.360 nan 0.000 0.487 169 I N 0.993 121.640 120.570 0.129 0.000 2.447 169 I HA 0.325 4.495 4.170 0.000 0.000 0.287 169 I C -0.214 175.984 176.117 0.136 0.000 1.023 169 I CA -0.869 60.531 61.300 0.166 0.000 1.083 169 I CB 2.106 40.200 38.000 0.156 0.000 1.245 169 I HN -0.055 nan 8.210 nan 0.000 0.434 170 G N 7.165 116.046 108.800 0.136 0.000 2.332 170 G HA2 0.599 4.559 3.960 0.000 0.000 0.310 170 G HA3 0.599 4.559 3.960 0.000 0.000 0.310 170 G C -0.488 174.445 174.900 0.055 0.000 1.123 170 G CA -0.321 44.789 45.100 0.017 0.000 0.873 170 G HN 0.380 nan 8.290 nan 0.000 0.460 171 I N 3.400 123.999 120.570 0.048 0.000 2.371 171 I HA 0.282 4.452 4.170 0.000 0.000 0.282 171 I C -0.705 175.464 176.117 0.088 0.000 1.031 171 I CA -0.626 60.723 61.300 0.082 0.000 1.180 171 I CB 0.930 38.987 38.000 0.094 0.000 1.336 171 I HN 0.110 nan 8.210 nan 0.000 0.467 172 L N 7.293 128.554 121.223 0.063 0.000 2.325 172 L HA 0.550 4.890 4.340 0.000 0.000 0.278 172 L C -0.201 176.708 176.870 0.064 0.000 1.023 172 L CA -0.170 54.667 54.840 -0.005 0.000 0.811 172 L CB 1.344 43.373 42.059 -0.050 0.000 1.249 172 L HN 0.697 nan 8.230 nan 0.000 0.431 173 H N -1.404 117.664 119.070 -0.004 0.000 3.014 173 H HA 0.638 5.194 4.556 0.000 0.000 0.337 173 H C -1.269 174.061 175.328 0.002 0.000 1.320 173 H CA -0.978 55.072 56.048 0.002 0.000 1.128 173 H CB 0.922 30.685 29.762 0.002 0.000 1.862 173 H HN 0.471 nan 8.280 nan 0.000 0.536 174 D N -1.009 119.470 120.400 0.131 0.000 2.466 174 D HA 0.258 4.898 4.640 0.000 0.000 0.271 174 D C 0.709 177.121 176.300 0.187 0.000 1.193 174 D CA -0.592 53.456 54.000 0.081 0.000 1.103 174 D CB 0.838 41.671 40.800 0.054 0.000 1.184 174 D HN 0.730 nan 8.370 nan 0.000 0.593 175 N N -0.401 118.362 118.700 0.105 0.000 2.272 175 N HA -0.102 4.638 4.740 0.000 0.000 0.185 175 N C -0.466 175.096 175.510 0.087 0.000 1.014 175 N CA 0.518 53.625 53.050 0.094 0.000 0.870 175 N CB 0.054 38.570 38.487 0.049 0.000 0.975 175 N HN 0.260 nan 8.380 nan 0.000 0.433 176 D N -0.175 120.271 120.400 0.076 0.000 2.339 176 D HA 0.101 4.741 4.640 0.000 0.000 0.241 176 D C 0.199 176.478 176.300 -0.035 0.000 1.183 176 D CA -0.364 53.648 54.000 0.021 0.000 0.859 176 D CB 0.609 41.419 40.800 0.016 0.000 1.067 176 D HN 0.109 nan 8.370 nan 0.000 0.484 177 S N 3.191 118.800 115.700 -0.152 0.000 2.568 177 S HA 0.146 4.617 4.470 0.000 0.000 0.232 177 S C 1.468 175.914 174.600 -0.257 0.000 0.975 177 S CA -0.466 57.477 58.200 -0.429 0.000 0.949 177 S CB 0.169 63.040 63.200 -0.548 0.000 0.829 177 S HN 0.378 nan 8.310 nan 0.000 0.479 178 R N 0.622 121.041 120.500 -0.134 0.000 2.113 178 R HA -0.035 4.305 4.340 0.000 0.000 0.231 178 R C 2.138 178.387 176.300 -0.085 0.000 1.129 178 R CA 1.745 57.791 56.100 -0.090 0.000 0.915 178 R CB -0.822 29.445 30.300 -0.055 0.000 0.837 178 R HN 0.385 nan 8.270 nan 0.000 0.430 179 L N 0.877 122.058 121.223 -0.069 0.000 2.079 179 L HA -0.114 4.226 4.340 0.000 0.000 0.210 179 L C 2.245 179.082 176.870 -0.055 0.000 1.081 179 L CA 1.959 56.768 54.840 -0.051 0.000 0.752 179 L CB -0.767 41.271 42.059 -0.035 0.000 0.896 179 L HN 0.243 nan 8.230 nan 0.000 0.433 180 A N -0.810 121.956 122.820 -0.090 0.000 1.883 180 A HA -0.230 4.090 4.320 0.000 0.000 0.217 180 A C 2.006 179.543 177.584 -0.078 0.000 1.186 180 A CA 1.910 53.902 52.037 -0.075 0.000 0.624 180 A CB -0.837 18.063 19.000 -0.167 0.000 0.822 180 A HN 0.517 nan 8.150 nan 0.000 0.444 181 D N 0.103 120.426 120.400 -0.128 0.000 2.104 181 D HA -0.084 4.556 4.640 0.000 0.000 0.194 181 D C 2.261 178.534 176.300 -0.045 0.000 0.994 181 D CA 1.661 55.611 54.000 -0.082 0.000 0.830 181 D CB -0.534 40.211 40.800 -0.092 0.000 0.959 181 D HN 0.424 nan 8.370 nan 0.000 0.452 182 A N 0.617 123.409 122.820 -0.046 0.000 1.902 182 A HA -0.164 4.156 4.320 0.000 0.000 0.217 182 A C 2.288 179.857 177.584 -0.024 0.000 1.181 182 A CA 1.456 53.473 52.037 -0.033 0.000 0.623 182 A CB -0.551 18.429 19.000 -0.034 0.000 0.818 182 A HN 0.163 nan 8.150 nan 0.000 0.443 183 M N -0.952 118.636 119.600 -0.019 0.000 2.175 183 M HA -0.040 4.440 4.480 0.000 0.000 0.264 183 M C 2.065 178.369 176.300 0.008 0.000 1.063 183 M CA 1.160 56.455 55.300 -0.008 0.000 1.119 183 M CB -0.373 32.232 32.600 0.009 0.000 1.377 183 M HN 0.362 nan 8.290 nan 0.000 0.415 184 L N -0.442 120.788 121.223 0.012 0.000 2.072 184 L HA -0.086 4.254 4.340 0.000 0.000 0.205 184 L C 2.831 179.712 176.870 0.018 0.000 1.079 184 L CA 0.900 55.756 54.840 0.026 0.000 0.752 184 L CB -0.752 41.323 42.059 0.027 0.000 0.906 184 L HN 0.256 nan 8.230 nan 0.000 0.436 185 A N 0.360 123.182 122.820 0.003 0.000 1.883 185 A HA -0.174 4.146 4.320 0.000 0.000 0.217 185 A C 2.344 179.928 177.584 0.000 0.000 1.186 185 A CA 1.895 53.932 52.037 0.000 0.000 0.624 185 A CB -1.377 17.618 19.000 -0.009 0.000 0.822 185 A HN 0.437 nan 8.150 nan 0.000 0.444 186 G N -1.195 107.599 108.800 -0.009 0.000 2.509 186 G HA2 0.141 4.101 3.960 0.000 0.000 0.218 186 G HA3 0.141 4.101 3.960 0.000 0.000 0.218 186 G C 1.358 176.250 174.900 -0.013 0.000 1.124 186 G CA 1.089 46.176 45.100 -0.021 0.000 0.776 186 G HN 0.840 nan 8.290 nan 0.000 0.547 187 A N -0.182 122.648 122.820 0.018 0.000 2.218 187 A HA 0.244 4.564 4.320 0.000 0.000 0.209 187 A C 1.253 178.885 177.584 0.079 0.000 1.168 187 A CA -0.010 52.070 52.037 0.071 0.000 0.804 187 A CB -0.071 18.996 19.000 0.112 0.000 0.834 187 A HN 0.267 nan 8.150 nan 0.000 0.482 188 E N 0.485 120.714 120.200 0.047 0.000 2.558 188 E HA 0.152 4.502 4.350 0.000 0.000 0.255 188 E C 1.196 177.824 176.600 0.048 0.000 0.968 188 E CA 1.138 57.563 56.400 0.041 0.000 0.939 188 E CB -0.014 29.701 29.700 0.025 0.000 0.921 188 E HN 0.835 nan 8.360 nan 0.000 0.477 189 G N 2.886 111.716 108.800 0.050 0.000 2.184 189 G HA2 -0.317 3.643 3.960 0.000 0.000 0.264 189 G HA3 -0.317 3.643 3.960 0.000 0.000 0.264 189 G C 0.451 175.396 174.900 0.075 0.000 0.975 189 G CA 0.480 45.611 45.100 0.051 0.000 0.642 189 G HN 0.903 nan 8.290 nan 0.000 0.536 190 A N 0.422 123.310 122.820 0.114 0.000 2.425 190 A HA 0.685 5.005 4.320 0.000 0.000 0.242 190 A C 1.785 179.430 177.584 0.101 0.000 1.077 190 A CA 1.224 53.371 52.037 0.183 0.000 0.781 190 A CB 0.386 19.602 19.000 0.360 0.000 1.020 190 A HN 1.666 nan 8.150 nan 0.000 0.494 191 S N 1.101 116.841 115.700 0.066 0.000 2.515 191 S HA 0.081 4.551 4.470 0.000 0.000 0.231 191 S C 0.478 175.041 174.600 -0.061 0.000 0.987 191 S CA 0.309 58.505 58.200 -0.006 0.000 0.936 191 S CB -0.650 62.536 63.200 -0.024 0.000 0.766 191 S HN 0.492 nan 8.310 nan 0.000 0.528 192 L N 1.696 122.852 121.223 -0.111 0.000 2.360 192 L HA 0.384 4.724 4.340 0.000 0.000 0.271 192 L C -0.070 176.782 176.870 -0.031 0.000 1.057 192 L CA -0.654 54.102 54.840 -0.141 0.000 0.803 192 L CB 1.301 43.155 42.059 -0.341 0.000 1.207 192 L HN -0.020 nan 8.230 nan 0.000 0.445 193 T N 2.303 116.846 114.554 -0.019 0.000 2.727 193 T HA 0.312 4.662 4.350 0.000 0.000 0.295 193 T C -0.126 174.591 174.700 0.029 0.000 0.915 193 T CA -0.250 61.857 62.100 0.010 0.000 1.066 193 T CB 0.404 69.275 68.868 0.005 0.000 0.891 193 T HN 0.190 nan 8.240 nan 0.000 0.516 194 V N 5.987 125.932 119.914 0.051 0.000 2.448 194 V HA 0.596 4.716 4.120 0.000 0.000 0.295 194 V C 0.105 176.227 176.094 0.047 0.000 1.025 194 V CA -0.902 61.442 62.300 0.074 0.000 0.859 194 V CB 1.514 33.414 31.823 0.128 0.000 0.988 194 V HN 0.681 nan 8.190 nan 0.000 0.431 195 R N 2.779 123.296 120.500 0.029 0.000 2.725 195 R HA 0.503 4.843 4.340 0.000 0.000 0.277 195 R C -0.586 175.714 176.300 -0.000 0.000 0.987 195 R CA -0.986 55.115 56.100 0.001 0.000 0.901 195 R CB 2.806 33.082 30.300 -0.039 0.000 1.207 195 R HN 0.682 nan 8.270 nan 0.000 0.463 196 R N 1.594 122.099 120.500 0.007 0.000 2.347 196 R HA 0.053 4.393 4.340 0.000 0.000 0.304 196 R C -0.391 175.884 176.300 -0.042 0.000 1.072 196 R CA 0.319 56.434 56.100 0.025 0.000 0.980 196 R CB 0.060 30.402 30.300 0.069 0.000 0.986 196 R HN 0.714 nan 8.270 nan 0.000 0.448 197 N N 2.592 121.248 118.700 -0.074 0.000 2.699 197 N HA -0.262 4.478 4.740 0.000 0.000 0.256 197 N C -1.631 173.783 175.510 -0.160 0.000 0.993 197 N CA 1.258 54.224 53.050 -0.139 0.000 0.759 197 N CB -0.426 37.948 38.487 -0.188 0.000 0.906 197 N HN 0.574 nan 8.380 nan 0.000 0.541 198 D N -1.138 119.140 120.400 -0.204 0.000 2.966 198 D HA 0.199 4.839 4.640 0.000 0.000 0.222 198 D C -2.265 173.747 176.300 -0.481 0.000 1.292 198 D CA -1.803 52.013 54.000 -0.308 0.000 0.907 198 D CB 1.647 42.320 40.800 -0.213 0.000 1.621 198 D HN -0.133 nan 8.370 nan 0.000 0.557 199 P HA 0.090 nan 4.420 nan 0.000 0.245 199 P C -0.582 176.119 177.300 -0.998 0.000 1.212 199 P CA 0.367 62.882 63.100 -0.974 0.000 0.774 199 P CB 0.180 31.018 31.700 -1.437 0.000 0.999 200 Y N -0.893 119.202 120.300 -0.343 0.000 2.609 200 Y HA 0.691 5.241 4.550 0.000 0.000 0.342 200 Y C 0.855 176.635 175.900 -0.201 0.000 1.058 200 Y CA -0.840 57.111 58.100 -0.248 0.000 1.055 200 Y CB 1.493 39.811 38.460 -0.238 0.000 1.292 200 Y HN -0.177 nan 8.280 nan 0.000 0.476 201 G N -0.130 108.685 108.800 0.025 0.000 2.866 201 G HA2 0.479 4.439 3.960 0.000 0.000 0.289 201 G HA3 0.479 4.439 3.960 0.000 0.000 0.289 201 G C -2.559 172.314 174.900 -0.046 0.000 1.396 201 G CA -1.800 43.264 45.100 -0.060 0.000 0.848 201 G HN 0.281 nan 8.290 nan 0.000 0.515 202 P HA -0.108 nan 4.420 nan 0.000 0.216 202 P C 1.689 178.975 177.300 -0.022 0.000 1.150 202 P CA 1.538 64.613 63.100 -0.041 0.000 0.843 202 P CB 0.225 31.898 31.700 -0.045 0.000 0.787 203 E N -0.408 119.780 120.200 -0.020 0.000 2.338 203 E HA -0.173 4.177 4.350 0.000 0.000 0.197 203 E C 0.715 177.314 176.600 -0.002 0.000 1.007 203 E CA 1.121 57.516 56.400 -0.008 0.000 0.849 203 E CB -1.098 28.600 29.700 -0.004 0.000 0.774 203 E HN 0.336 nan 8.360 nan 0.000 0.506 204 D N 0.784 121.182 120.400 -0.003 0.000 2.340 204 D HA 0.104 4.744 4.640 0.000 0.000 0.220 204 D C 0.910 177.173 176.300 -0.061 0.000 1.039 204 D CA 0.840 54.830 54.000 -0.017 0.000 0.866 204 D CB 0.407 41.211 40.800 0.006 0.000 0.913 204 D HN 0.415 nan 8.370 nan 0.000 0.523 205 G N 1.483 110.259 108.800 -0.040 0.000 2.147 205 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 205 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 205 G C 1.071 175.955 174.900 -0.027 0.000 1.005 205 G CA 0.565 45.645 45.100 -0.034 0.000 0.713 205 G HN 0.424 nan 8.290 nan 0.000 0.515 206 V N -2.167 117.718 119.914 -0.048 0.000 3.647 206 V HA 0.412 4.532 4.120 0.000 0.000 0.279 206 V C 1.711 177.797 176.094 -0.013 0.000 1.314 206 V CA 1.777 64.040 62.300 -0.062 0.000 1.125 206 V CB 0.108 31.838 31.823 -0.156 0.000 0.907 206 V HN 0.944 nan 8.190 nan 0.000 0.434 207 T N -3.733 110.836 114.554 0.025 0.000 3.251 207 T HA 0.186 4.536 4.350 0.000 0.000 0.259 207 T C 1.257 176.021 174.700 0.107 0.000 0.998 207 T CA 0.476 62.604 62.100 0.047 0.000 0.905 207 T CB -0.545 68.334 68.868 0.018 0.000 1.067 207 T HN 0.579 nan 8.240 nan 0.000 0.569 208 H N 2.552 121.650 119.070 0.047 0.000 2.267 208 H HA -0.085 4.471 4.556 0.000 0.000 0.297 208 H C 2.067 177.434 175.328 0.066 0.000 1.080 208 H CA 2.527 58.610 56.048 0.057 0.000 1.278 208 H CB -0.725 29.096 29.762 0.099 0.000 1.365 208 H HN 0.305 nan 8.280 nan 0.000 0.489 209 T N 1.190 115.788 114.554 0.073 0.000 2.737 209 T HA -0.155 4.195 4.350 0.000 0.000 0.269 209 T C 2.265 177.010 174.700 0.076 0.000 1.040 209 T CA 1.629 63.803 62.100 0.122 0.000 1.142 209 T CB -0.336 68.758 68.868 0.377 0.000 0.861 209 T HN 0.248 nan 8.240 nan 0.000 0.456 210 L N 0.113 121.379 121.223 0.071 0.000 2.072 210 L HA -0.017 4.323 4.340 0.000 0.000 0.205 210 L C 2.860 179.729 176.870 -0.002 0.000 1.079 210 L CA 1.243 56.118 54.840 0.058 0.000 0.752 210 L CB -0.529 41.569 42.059 0.064 0.000 0.906 210 L HN 0.138 nan 8.230 nan 0.000 0.436 211 R N 0.185 120.664 120.500 -0.035 0.000 2.096 211 R HA -0.127 4.213 4.340 0.000 0.000 0.235 211 R C 2.307 178.516 176.300 -0.151 0.000 1.127 211 R CA 1.183 57.248 56.100 -0.058 0.000 0.968 211 R CB -0.385 29.905 30.300 -0.017 0.000 0.861 211 R HN 0.341 nan 8.270 nan 0.000 0.440 212 L N -0.536 120.495 121.223 -0.321 0.000 2.027 212 L HA -0.165 4.175 4.340 0.000 0.000 0.206 212 L C 2.044 178.627 176.870 -0.478 0.000 1.074 212 L CA 1.248 55.764 54.840 -0.541 0.000 0.745 212 L CB -0.329 41.124 42.059 -1.010 0.000 0.898 212 L HN 0.347 nan 8.230 nan 0.000 0.433 213 H N -2.081 116.946 119.070 -0.072 0.000 2.855 213 H HA 0.294 4.850 4.556 0.000 0.000 0.259 213 H C 1.796 177.105 175.328 -0.032 0.000 0.972 213 H CA 0.839 56.859 56.048 -0.047 0.000 1.213 213 H CB 0.769 30.510 29.762 -0.034 0.000 1.451 213 H HN 0.254 nan 8.280 nan 0.000 0.484 214 A N 0.762 123.625 122.820 0.071 0.000 1.984 214 A HA 0.167 4.487 4.320 0.000 0.000 0.203 214 A C 2.220 179.816 177.584 0.020 0.000 1.292 214 A CA -0.070 51.994 52.037 0.046 0.000 0.782 214 A CB -0.340 18.688 19.000 0.048 0.000 0.924 214 A HN 0.119 nan 8.150 nan 0.000 0.475 215 L N 0.038 121.266 121.223 0.008 0.000 2.093 215 L HA -0.076 4.264 4.340 0.000 0.000 0.208 215 L C -0.478 176.391 176.870 -0.002 0.000 1.085 215 L CA 1.237 56.080 54.840 0.004 0.000 0.755 215 L CB -1.714 40.346 42.059 0.003 0.000 0.904 215 L HN 0.231 nan 8.230 nan 0.000 0.435 216 P HA -0.159 nan 4.420 nan 0.000 0.215 216 P C 0.604 177.902 177.300 -0.003 0.000 1.157 216 P CA 1.417 64.511 63.100 -0.010 0.000 0.874 216 P CB 0.028 31.718 31.700 -0.018 0.000 0.790 217 D N -2.362 118.039 120.400 0.001 0.000 2.368 217 D HA 0.208 4.848 4.640 0.000 0.000 0.218 217 D C 0.988 177.288 176.300 0.001 0.000 1.112 217 D CA 0.382 54.382 54.000 0.001 0.000 0.834 217 D CB -0.371 40.431 40.800 0.002 0.000 0.953 217 D HN 0.080 nan 8.370 nan 0.000 0.505 218 G N 1.509 110.310 108.800 0.002 0.000 2.273 218 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 218 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 218 G C 0.218 175.117 174.900 -0.001 0.000 1.047 218 G CA -0.065 45.035 45.100 0.001 0.000 0.869 218 G HN 0.334 nan 8.290 nan 0.000 0.502 219 L N -0.395 120.829 121.223 0.002 0.000 2.397 219 L HA 0.385 4.725 4.340 0.000 0.000 0.271 219 L C 1.573 178.441 176.870 -0.003 0.000 1.148 219 L CA -0.918 53.922 54.840 -0.001 0.000 0.825 219 L CB 0.656 42.716 42.059 0.002 0.000 1.117 219 L HN 0.088 nan 8.230 nan 0.000 0.456 220 L N 4.340 125.556 121.223 -0.012 0.000 2.525 220 L HA 0.035 4.375 4.340 0.000 0.000 0.278 220 L C 0.213 177.075 176.870 -0.013 0.000 1.218 220 L CA 0.489 55.319 54.840 -0.017 0.000 0.878 220 L CB -0.155 41.888 42.059 -0.027 0.000 1.127 220 L HN 0.829 nan 8.230 nan 0.000 0.492 221 N N 2.495 121.192 118.700 -0.005 0.000 2.745 221 N HA 0.585 5.325 4.740 0.000 0.000 0.256 221 N C -1.785 173.741 175.510 0.027 0.000 1.268 221 N CA -0.625 52.432 53.050 0.011 0.000 0.887 221 N CB 2.535 41.041 38.487 0.031 0.000 1.575 221 N HN 0.368 nan 8.380 nan 0.000 0.496 222 V N 0.469 120.406 119.914 0.038 0.000 3.147 222 V HA 0.571 4.691 4.120 0.000 0.000 0.299 222 V C -1.514 174.625 176.094 0.075 0.000 1.302 222 V CA -0.836 61.502 62.300 0.063 0.000 1.015 222 V CB 2.411 34.261 31.823 0.046 0.000 1.086 222 V HN 0.868 nan 8.190 nan 0.000 0.437 223 M N 6.078 125.729 119.600 0.084 0.000 2.167 223 M HA 0.645 5.125 4.480 0.000 0.000 0.333 223 M C -1.667 174.692 176.300 0.099 0.000 1.030 223 M CA -0.408 54.947 55.300 0.093 0.000 0.963 223 M CB 1.225 33.843 32.600 0.030 0.000 1.589 223 M HN 0.613 nan 8.290 nan 0.000 0.431 224 I N 4.675 125.331 120.570 0.144 0.000 2.321 224 I HA 0.326 4.496 4.170 0.000 0.000 0.291 224 I C -0.166 176.070 176.117 0.198 0.000 0.998 224 I CA -0.576 60.814 61.300 0.150 0.000 1.227 224 I CB 1.275 39.361 38.000 0.144 0.000 1.368 224 I HN 0.602 nan 8.210 nan 0.000 0.466 225 E N 7.309 127.626 120.200 0.195 0.000 2.166 225 E HA 0.569 4.919 4.350 0.000 0.000 0.275 225 E C -0.802 176.024 176.600 0.377 0.000 0.941 225 E CA -0.579 56.007 56.400 0.310 0.000 0.784 225 E CB 2.774 32.606 29.700 0.220 0.000 1.115 225 E HN 0.458 nan 8.360 nan 0.000 0.399 226 I N 2.318 123.053 120.570 0.276 0.000 2.447 226 I HA 0.312 4.482 4.170 0.000 0.000 0.287 226 I C 0.427 176.274 176.117 -0.449 0.000 1.023 226 I CA -0.792 60.517 61.300 0.015 0.000 1.083 226 I CB 1.993 39.986 38.000 -0.012 0.000 1.245 226 I HN 0.133 nan 8.210 nan 0.000 0.434 227 R N 3.866 123.887 120.500 -0.799 0.000 2.484 227 R HA -0.011 4.329 4.340 0.000 0.000 0.293 227 R C 1.223 177.178 176.300 -0.576 0.000 1.023 227 R CA 0.015 55.369 56.100 -1.244 0.000 1.037 227 R CB 0.523 30.328 30.300 -0.825 0.000 0.951 227 R HN 0.762 nan 8.270 nan 0.000 0.418 228 N N 3.243 121.645 118.700 -0.496 0.000 2.396 228 N HA -0.209 4.531 4.740 0.000 0.000 0.180 228 N C 0.753 176.152 175.510 -0.185 0.000 1.028 228 N CA 1.508 54.387 53.050 -0.285 0.000 0.893 228 N CB -0.041 38.300 38.487 -0.244 0.000 0.967 228 N HN 0.692 nan 8.380 nan 0.000 0.440 229 D N 0.968 121.273 120.400 -0.158 0.000 2.263 229 D HA -0.173 4.467 4.640 0.000 0.000 0.208 229 D C 1.545 177.793 176.300 -0.087 0.000 0.971 229 D CA 0.629 54.577 54.000 -0.087 0.000 0.867 229 D CB -0.422 40.353 40.800 -0.041 0.000 0.929 229 D HN 0.408 nan 8.370 nan 0.000 0.492 230 L N 0.415 121.566 121.223 -0.121 0.000 2.552 230 L HA 0.123 4.463 4.340 0.000 0.000 0.227 230 L C 1.493 178.311 176.870 -0.087 0.000 1.146 230 L CA 0.385 55.163 54.840 -0.103 0.000 0.858 230 L CB -0.319 41.664 42.059 -0.126 0.000 0.969 230 L HN 0.135 nan 8.230 nan 0.000 0.451 231 I N -4.985 115.530 120.570 -0.092 0.000 3.171 231 I HA 0.393 4.563 4.170 0.000 0.000 0.329 231 I C 1.204 177.281 176.117 -0.066 0.000 1.522 231 I CA -0.241 61.014 61.300 -0.075 0.000 0.948 231 I CB 0.278 38.228 38.000 -0.084 0.000 1.527 231 I HN -0.126 nan 8.210 nan 0.000 0.547 232 A N 1.695 124.485 122.820 -0.049 0.000 2.123 232 A HA 0.177 4.497 4.320 0.000 0.000 0.214 232 A C 0.721 178.304 177.584 -0.003 0.000 1.152 232 A CA 1.153 53.174 52.037 -0.026 0.000 0.728 232 A CB -0.417 18.572 19.000 -0.019 0.000 0.814 232 A HN 0.787 nan 8.150 nan 0.000 0.464 233 N N -2.821 115.875 118.700 -0.008 0.000 2.853 233 N HA 0.195 4.935 4.740 0.000 0.000 0.258 233 N C 0.161 175.669 175.510 -0.003 0.000 1.444 233 N CA -0.174 52.877 53.050 0.002 0.000 0.837 233 N CB 0.434 38.922 38.487 0.002 0.000 1.489 233 N HN -0.016 nan 8.380 nan 0.000 0.529 234 E N -0.336 119.865 120.200 0.000 0.000 2.058 234 E HA -0.165 4.185 4.350 0.000 0.000 0.194 234 E C 1.569 178.164 176.600 -0.008 0.000 0.997 234 E CA 1.866 58.264 56.400 -0.003 0.000 0.801 234 E CB -0.701 28.997 29.700 -0.002 0.000 0.746 234 E HN 0.749 nan 8.360 nan 0.000 0.450 235 G N 0.589 109.385 108.800 -0.007 0.000 2.418 235 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 235 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 235 G C 1.325 176.219 174.900 -0.010 0.000 1.158 235 G CA 0.839 45.934 45.100 -0.008 0.000 0.771 235 G HN 0.321 nan 8.290 nan 0.000 0.545 236 E N 0.126 120.317 120.200 -0.014 0.000 2.077 236 E HA -0.144 4.206 4.350 0.000 0.000 0.193 236 E C 2.683 179.271 176.600 -0.019 0.000 0.989 236 E CA 1.050 57.437 56.400 -0.021 0.000 0.800 236 E CB -0.110 29.572 29.700 -0.029 0.000 0.746 236 E HN 0.524 nan 8.360 nan 0.000 0.452 237 Q N 0.411 120.201 119.800 -0.017 0.000 2.050 237 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 237 Q C 2.260 178.258 176.000 -0.003 0.000 0.980 237 Q CA 1.530 57.325 55.803 -0.014 0.000 0.840 237 Q CB -0.236 28.492 28.738 -0.017 0.000 0.898 237 Q HN 0.249 nan 8.270 nan 0.000 0.424 238 A N 1.211 124.027 122.820 -0.007 0.000 1.883 238 A HA -0.224 4.096 4.320 0.000 0.000 0.217 238 A C 2.320 179.910 177.584 0.010 0.000 1.186 238 A CA 1.848 53.882 52.037 -0.006 0.000 0.624 238 A CB -1.103 17.890 19.000 -0.012 0.000 0.822 238 A HN 0.424 nan 8.150 nan 0.000 0.444 239 A N -0.007 122.820 122.820 0.012 0.000 1.851 239 A HA -0.133 4.187 4.320 0.000 0.000 0.216 239 A C 2.040 179.664 177.584 0.067 0.000 1.195 239 A CA 1.807 53.861 52.037 0.029 0.000 0.622 239 A CB -0.592 18.412 19.000 0.006 0.000 0.831 239 A HN 0.424 nan 8.150 nan 0.000 0.444 240 I N -0.136 120.462 120.570 0.046 0.000 2.361 240 I HA -0.229 3.941 4.170 0.000 0.000 0.251 240 I C 2.889 179.101 176.117 0.158 0.000 1.133 240 I CA 1.406 62.758 61.300 0.088 0.000 1.413 240 I CB -1.531 36.487 38.000 0.029 0.000 1.073 240 I HN 0.391 nan 8.210 nan 0.000 0.424 241 A N 0.912 123.790 122.820 0.097 0.000 1.898 241 A HA -0.068 4.252 4.320 0.000 0.000 0.216 241 A C 2.515 180.161 177.584 0.103 0.000 1.181 241 A CA 1.722 53.814 52.037 0.092 0.000 0.620 241 A CB -1.244 17.773 19.000 0.029 0.000 0.819 241 A HN 0.408 nan 8.150 nan 0.000 0.442 242 G N -1.086 107.765 108.800 0.085 0.000 2.421 242 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 242 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 242 G C 1.478 176.465 174.900 0.145 0.000 1.171 242 G CA 1.154 46.307 45.100 0.089 0.000 0.775 242 G HN 0.496 nan 8.290 nan 0.000 0.543 243 F N 1.228 121.202 119.950 0.040 0.000 2.095 243 F HA -0.056 4.471 4.527 0.000 0.000 0.298 243 F C 2.460 178.298 175.800 0.064 0.000 1.104 243 F CA 1.449 59.474 58.000 0.042 0.000 1.232 243 F CB -0.227 38.792 39.000 0.032 0.000 0.987 243 F HN 0.050 nan 8.300 nan 0.000 0.475 244 L N -0.612 120.727 121.223 0.193 0.000 2.056 244 L HA -0.260 4.080 4.340 0.000 0.000 0.207 244 L C 2.712 179.656 176.870 0.124 0.000 1.078 244 L CA 1.671 56.589 54.840 0.128 0.000 0.749 244 L CB -1.147 41.058 42.059 0.243 0.000 0.901 244 L HN 0.346 nan 8.230 nan 0.000 0.433 245 H N 0.224 119.299 119.070 0.009 0.000 2.290 245 H HA -0.244 4.312 4.556 0.000 0.000 0.298 245 H C 2.165 177.401 175.328 -0.153 0.000 1.087 245 H CA 2.170 58.109 56.048 -0.183 0.000 1.291 245 H CB 0.383 29.919 29.762 -0.377 0.000 1.369 245 H HN 0.247 nan 8.280 nan 0.000 0.492 246 E N 0.482 120.556 120.200 -0.209 0.000 2.051 246 E HA -0.142 4.208 4.350 0.000 0.000 0.192 246 E C 2.377 178.824 176.600 -0.256 0.000 0.991 246 E CA 1.026 57.271 56.400 -0.258 0.000 0.799 246 E CB -0.342 29.256 29.700 -0.170 0.000 0.748 246 E HN 0.381 nan 8.360 nan 0.000 0.449 247 L N -0.184 120.849 121.223 -0.316 0.000 2.027 247 L HA -0.051 4.289 4.340 0.000 0.000 0.206 247 L C 2.359 179.159 176.870 -0.116 0.000 1.074 247 L CA 1.965 56.636 54.840 -0.281 0.000 0.745 247 L CB -0.393 41.403 42.059 -0.439 0.000 0.898 247 L HN 0.276 nan 8.230 nan 0.000 0.433 248 M N -1.396 118.194 119.600 -0.016 0.000 2.200 248 M HA -0.011 4.469 4.480 0.000 0.000 0.265 248 M C 2.007 178.353 176.300 0.077 0.000 1.066 248 M CA 1.605 56.941 55.300 0.060 0.000 1.127 248 M CB -0.456 32.220 32.600 0.127 0.000 1.379 248 M HN 0.362 nan 8.290 nan 0.000 0.420 249 G N 0.696 109.548 108.800 0.087 0.000 2.446 249 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 249 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 249 G C 1.542 176.422 174.900 -0.034 0.000 1.168 249 G CA 0.974 46.086 45.100 0.019 0.000 0.771 249 G HN 0.441 nan 8.290 nan 0.000 0.551 250 K N 0.516 120.870 120.400 -0.076 0.000 2.097 250 K HA 0.111 4.431 4.320 0.000 0.000 0.205 250 K C 2.934 179.510 176.600 -0.041 0.000 1.050 250 K CA 0.810 57.059 56.287 -0.063 0.000 0.938 250 K CB -0.164 32.287 32.500 -0.080 0.000 0.718 250 K HN 0.275 nan 8.250 nan 0.000 0.442 251 A N 1.489 124.287 122.820 -0.038 0.000 1.933 251 A HA -0.120 4.200 4.320 0.000 0.000 0.218 251 A C 2.096 179.668 177.584 -0.021 0.000 1.175 251 A CA 1.159 53.179 52.037 -0.029 0.000 0.628 251 A CB -0.533 18.450 19.000 -0.028 0.000 0.814 251 A HN 0.143 nan 8.150 nan 0.000 0.444 252 L N -0.561 120.655 121.223 -0.012 0.000 2.056 252 L HA -0.146 4.194 4.340 0.000 0.000 0.207 252 L C 2.860 179.725 176.870 -0.007 0.000 1.078 252 L CA 1.476 56.311 54.840 -0.008 0.000 0.749 252 L CB -0.450 41.613 42.059 0.006 0.000 0.901 252 L HN 0.337 nan 8.230 nan 0.000 0.433 253 S N -0.447 115.250 115.700 -0.006 0.000 2.383 253 S HA -0.171 4.299 4.470 0.000 0.000 0.229 253 S C 2.137 176.729 174.600 -0.013 0.000 1.030 253 S CA 1.552 59.747 58.200 -0.009 0.000 1.002 253 S CB -0.168 63.025 63.200 -0.013 0.000 0.829 253 S HN 0.390 nan 8.310 nan 0.000 0.467 254 S N 1.554 117.244 115.700 -0.017 0.000 2.399 254 S HA 0.024 4.494 4.470 0.000 0.000 0.231 254 S C 1.726 176.315 174.600 -0.017 0.000 1.022 254 S CA 0.946 59.135 58.200 -0.018 0.000 0.983 254 S CB -0.354 62.834 63.200 -0.021 0.000 0.803 254 S HN 0.445 nan 8.310 nan 0.000 0.480 255 I N 0.955 121.514 120.570 -0.018 0.000 2.500 255 I HA -0.045 4.125 4.170 0.000 0.000 0.252 255 I C 1.315 177.423 176.117 -0.015 0.000 1.142 255 I CA 0.592 61.880 61.300 -0.018 0.000 1.451 255 I CB -0.158 37.829 38.000 -0.022 0.000 1.093 255 I HN 0.264 nan 8.210 nan 0.000 0.430 256 E N 0.000 120.193 120.200 -0.012 0.000 2.725 256 E HA 0.000 4.350 4.350 0.000 0.000 0.291 256 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 256 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440