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 2br2_1_E DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N 2.845 118.544 115.700 -0.001 0.000 2.462 2 S HA 0.942 5.411 4.470 -0.003 0.000 0.294 2 S C -0.854 173.745 174.600 -0.003 0.000 1.144 2 S CA 0.047 58.246 58.200 -0.002 0.000 1.088 2 S CB 0.842 64.041 63.200 -0.002 0.000 1.009 2 S HN 0.813 nan 8.310 nan 0.000 0.484 3 S N 2.921 118.619 115.700 -0.004 0.000 2.569 3 S HA 0.514 4.982 4.470 -0.003 0.000 0.280 3 S C -0.614 173.983 174.600 -0.006 0.000 1.111 3 S CA -0.954 57.243 58.200 -0.005 0.000 0.887 3 S CB 0.905 64.103 63.200 -0.005 0.000 1.095 3 S HN 0.651 nan 8.310 nan 0.000 0.476 4 T N 4.178 118.728 114.554 -0.006 0.000 2.778 4 T HA 0.183 4.531 4.350 -0.003 0.000 0.282 4 T C -2.177 172.516 174.700 -0.010 0.000 0.983 4 T CA -0.271 61.825 62.100 -0.008 0.000 1.193 4 T CB -0.803 68.061 68.868 -0.007 0.000 0.938 4 T HN 0.531 nan 8.240 nan 0.000 0.523 5 P HA 0.090 nan 4.420 nan 0.000 0.262 5 P C 0.696 177.985 177.300 -0.020 0.000 1.199 5 P CA -0.137 62.952 63.100 -0.019 0.000 0.763 5 P CB 0.668 32.353 31.700 -0.025 0.000 0.790 6 S N 2.223 117.912 115.700 -0.019 0.000 2.527 6 S HA -0.113 4.355 4.470 -0.003 0.000 0.222 6 S C 1.185 175.772 174.600 -0.022 0.000 0.985 6 S CA 0.403 58.593 58.200 -0.017 0.000 0.921 6 S CB -0.742 62.450 63.200 -0.014 0.000 0.772 6 S HN 0.476 nan 8.310 nan 0.000 0.529 7 N N 1.331 120.015 118.700 -0.028 0.000 2.463 7 N HA 0.113 4.851 4.740 -0.003 0.000 0.181 7 N C 0.758 176.244 175.510 -0.040 0.000 1.078 7 N CA 0.676 53.706 53.050 -0.034 0.000 0.902 7 N CB -1.255 37.208 38.487 -0.040 0.000 0.970 7 N HN 0.610 nan 8.380 nan 0.000 0.451 8 Q N 1.032 120.809 119.800 -0.039 0.000 2.264 8 Q HA 0.021 4.360 4.340 -0.003 0.000 0.296 8 Q C -0.185 175.793 176.000 -0.037 0.000 1.103 8 Q CA 0.132 55.909 55.803 -0.043 0.000 0.967 8 Q CB -0.721 27.997 28.738 -0.033 0.000 1.090 8 Q HN 0.341 nan 8.270 nan 0.000 0.379 9 N N 1.422 120.095 118.700 -0.045 0.000 2.605 9 N HA 0.223 4.961 4.740 -0.003 0.000 0.282 9 N C 0.267 175.762 175.510 -0.026 0.000 1.206 9 N CA 0.611 53.640 53.050 -0.035 0.000 1.074 9 N CB -0.606 37.857 38.487 -0.041 0.000 1.434 9 N HN 0.916 nan 8.380 nan 0.000 0.506 10 I N 1.759 122.316 120.570 -0.021 0.000 2.821 10 I HA -0.009 4.159 4.170 -0.003 0.000 0.294 10 I C 0.758 176.865 176.117 -0.016 0.000 1.210 10 I CA 0.211 61.501 61.300 -0.017 0.000 1.430 10 I CB -0.596 37.395 38.000 -0.014 0.000 1.356 10 I HN 0.492 nan 8.210 nan 0.000 0.563 11 I N 8.074 128.635 120.570 -0.015 0.000 2.330 11 I HA 0.590 4.758 4.170 -0.003 0.000 0.289 11 I C -1.969 174.137 176.117 -0.017 0.000 1.001 11 I CA -2.080 59.210 61.300 -0.017 0.000 1.193 11 I CB 1.577 39.567 38.000 -0.017 0.000 1.345 11 I HN 0.664 nan 8.210 nan 0.000 0.461 12 P HA 0.129 nan 4.420 nan 0.000 0.265 12 P C 0.865 178.153 177.300 -0.020 0.000 1.187 12 P CA -0.028 63.062 63.100 -0.017 0.000 0.766 12 P CB 0.585 32.275 31.700 -0.017 0.000 0.820 13 I N 1.539 122.099 120.570 -0.017 0.000 2.248 13 I HA -0.299 3.869 4.170 -0.003 0.000 0.248 13 I C 1.726 177.829 176.117 -0.024 0.000 1.107 13 I CA 1.465 62.754 61.300 -0.017 0.000 1.373 13 I CB -0.686 37.307 38.000 -0.012 0.000 1.055 13 I HN 0.321 nan 8.210 nan 0.000 0.418 14 I N 0.536 121.092 120.570 -0.023 0.000 2.286 14 I HA -0.258 3.910 4.170 -0.003 0.000 0.248 14 I C 2.501 178.595 176.117 -0.037 0.000 1.115 14 I CA 1.632 62.916 61.300 -0.026 0.000 1.392 14 I CB -0.648 37.339 38.000 -0.021 0.000 1.065 14 I HN 0.125 nan 8.210 nan 0.000 0.418 15 K N 0.880 121.257 120.400 -0.039 0.000 2.103 15 K HA -0.163 4.155 4.320 -0.003 0.000 0.204 15 K C 2.250 178.806 176.600 -0.074 0.000 1.052 15 K CA 0.950 57.207 56.287 -0.051 0.000 0.945 15 K CB -0.005 32.470 32.500 -0.042 0.000 0.722 15 K HN 0.185 nan 8.250 nan 0.000 0.443 16 K N 1.210 121.570 120.400 -0.066 0.000 2.063 16 K HA -0.199 4.119 4.320 -0.003 0.000 0.208 16 K C 1.622 178.156 176.600 -0.109 0.000 1.048 16 K CA 1.729 57.965 56.287 -0.085 0.000 0.928 16 K CB 0.060 32.531 32.500 -0.049 0.000 0.713 16 K HN 0.181 nan 8.250 nan 0.000 0.442 17 E N -0.006 120.149 120.200 -0.075 0.000 2.110 17 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 17 E C 2.011 178.551 176.600 -0.100 0.000 0.988 17 E CA 1.420 57.778 56.400 -0.070 0.000 0.804 17 E CB 0.069 29.746 29.700 -0.039 0.000 0.745 17 E HN 0.278 nan 8.360 nan 0.000 0.458 18 S N 0.971 116.609 115.700 -0.102 0.000 2.359 18 S HA -0.188 4.280 4.470 -0.003 0.000 0.224 18 S C 2.060 176.550 174.600 -0.183 0.000 1.035 18 S CA 1.087 59.221 58.200 -0.111 0.000 1.018 18 S CB -0.267 62.879 63.200 -0.090 0.000 0.876 18 S HN 0.206 nan 8.310 nan 0.000 0.448 19 I N 1.195 121.609 120.570 -0.260 0.000 2.252 19 I HA -0.126 4.042 4.170 -0.003 0.000 0.245 19 I C 2.206 177.870 176.117 -0.754 0.000 1.102 19 I CA 0.835 61.847 61.300 -0.480 0.000 1.385 19 I CB -0.494 37.211 38.000 -0.492 0.000 1.064 19 I HN 0.130 nan 8.210 nan 0.000 0.414 20 V N 0.095 119.696 119.914 -0.522 0.000 2.407 20 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 20 V C 2.511 178.475 176.094 -0.216 0.000 1.055 20 V CA 2.052 64.129 62.300 -0.371 0.000 1.049 20 V CB -0.580 31.194 31.823 -0.081 0.000 0.662 20 V HN 0.376 nan 8.190 nan 0.000 0.455 21 S N 0.039 115.646 115.700 -0.154 0.000 2.399 21 S HA -0.112 4.357 4.470 -0.003 0.000 0.231 21 S C 1.866 176.416 174.600 -0.083 0.000 1.022 21 S CA 1.440 59.591 58.200 -0.081 0.000 0.983 21 S CB -0.303 62.861 63.200 -0.059 0.000 0.803 21 S HN 0.480 nan 8.310 nan 0.000 0.480 22 L N -0.082 121.067 121.223 -0.123 0.000 2.072 22 L HA -0.027 4.311 4.340 -0.003 0.000 0.205 22 L C 2.160 179.049 176.870 0.033 0.000 1.079 22 L CA 0.905 55.719 54.840 -0.043 0.000 0.752 22 L CB -0.557 41.480 42.059 -0.037 0.000 0.906 22 L HN 0.230 nan 8.230 nan 0.000 0.436 23 F N 0.650 120.423 119.950 -0.295 0.000 2.154 23 F HA -0.255 4.271 4.527 -0.003 0.000 0.301 23 F C 2.675 178.099 175.800 -0.628 0.000 1.087 23 F CA 1.310 58.987 58.000 -0.538 0.000 1.274 23 F CB -0.862 37.615 39.000 -0.872 0.000 1.009 23 F HN 0.253 nan 8.300 nan 0.000 0.485 24 E N 0.445 120.485 120.200 -0.267 0.000 2.204 24 E HA -0.174 4.174 4.350 -0.003 0.000 0.194 24 E C 1.376 177.984 176.600 0.014 0.000 0.989 24 E CA 0.786 57.154 56.400 -0.054 0.000 0.824 24 E CB 0.107 29.856 29.700 0.083 0.000 0.756 24 E HN 0.217 nan 8.360 nan 0.000 0.477 25 K N -0.499 119.896 120.400 -0.009 0.000 2.417 25 K HA 0.081 4.400 4.320 -0.003 0.000 0.196 25 K C 0.913 177.513 176.600 -0.001 0.000 1.023 25 K CA 0.649 56.940 56.287 0.006 0.000 1.122 25 K CB 0.593 33.096 32.500 0.005 0.000 0.850 25 K HN 0.249 nan 8.250 nan 0.000 0.521 26 G N 2.090 110.877 108.800 -0.022 0.000 2.160 26 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.251 26 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.251 26 G C 0.008 174.889 174.900 -0.032 0.000 1.008 26 G CA 0.493 45.572 45.100 -0.036 0.000 0.724 26 G HN 0.419 nan 8.290 nan 0.000 0.514 27 I N -1.228 119.342 120.570 0.001 0.000 3.042 27 I HA 0.798 4.966 4.170 -0.003 0.000 0.310 27 I C 0.112 176.293 176.117 0.107 0.000 1.117 27 I CA -1.636 59.678 61.300 0.024 0.000 1.003 27 I CB 1.396 39.408 38.000 0.020 0.000 1.228 27 I HN 0.112 nan 8.210 nan 0.000 0.443 28 R N 2.808 123.368 120.500 0.099 0.000 2.923 28 R HA 0.415 4.753 4.340 -0.003 0.000 0.252 28 R C 0.359 176.714 176.300 0.092 0.000 1.130 28 R CA -0.728 55.482 56.100 0.183 0.000 1.043 28 R CB 1.066 31.464 30.300 0.162 0.000 1.205 28 R HN 0.614 nan 8.270 nan 0.000 0.495 29 Q N 0.907 120.755 119.800 0.080 0.000 2.045 29 Q HA -0.225 4.113 4.340 -0.003 0.000 0.206 29 Q C 1.004 177.020 176.000 0.027 0.000 0.991 29 Q CA 2.259 58.079 55.803 0.030 0.000 0.851 29 Q CB -0.118 28.630 28.738 0.016 0.000 0.911 29 Q HN 0.600 nan 8.270 nan 0.000 0.418 30 D N -1.687 118.733 120.400 0.034 0.000 2.349 30 D HA 0.031 4.669 4.640 -0.003 0.000 0.224 30 D C 1.041 177.355 176.300 0.022 0.000 1.029 30 D CA 0.897 54.912 54.000 0.025 0.000 0.879 30 D CB 0.184 40.999 40.800 0.025 0.000 0.906 30 D HN 0.392 nan 8.370 nan 0.000 0.528 31 G N 0.783 109.598 108.800 0.024 0.000 2.194 31 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.236 31 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.236 31 G C 0.394 175.302 174.900 0.013 0.000 0.987 31 G CA 0.051 45.162 45.100 0.018 0.000 0.635 31 G HN 0.719 nan 8.290 nan 0.000 0.520 32 R N 0.556 121.063 120.500 0.012 0.000 2.577 32 R HA 0.694 5.032 4.340 -0.003 0.000 0.269 32 R C 0.260 176.550 176.300 -0.017 0.000 1.084 32 R CA -0.448 55.652 56.100 0.000 0.000 1.163 32 R CB 0.959 31.258 30.300 -0.001 0.000 1.100 32 R HN 0.176 nan 8.270 nan 0.000 0.547 33 K N 0.528 120.912 120.400 -0.027 0.000 2.149 33 K HA 0.095 4.413 4.320 -0.003 0.000 0.245 33 K C 1.325 177.870 176.600 -0.092 0.000 1.024 33 K CA -0.348 55.910 56.287 -0.048 0.000 0.899 33 K CB 0.538 33.018 32.500 -0.033 0.000 1.038 33 K HN 0.496 nan 8.250 nan 0.000 0.496 34 L N 0.749 121.893 121.223 -0.133 0.000 2.191 34 L HA -0.158 4.180 4.340 -0.003 0.000 0.212 34 L C 1.921 178.705 176.870 -0.144 0.000 1.103 34 L CA 1.417 56.133 54.840 -0.207 0.000 0.769 34 L CB -0.719 41.202 42.059 -0.230 0.000 0.908 34 L HN 0.822 nan 8.230 nan 0.000 0.438 35 T N -5.730 108.773 114.554 -0.086 0.000 3.069 35 T HA 0.126 4.474 4.350 -0.003 0.000 0.252 35 T C 0.405 175.090 174.700 -0.024 0.000 1.053 35 T CA -0.510 61.559 62.100 -0.052 0.000 0.964 35 T CB -0.074 68.777 68.868 -0.028 0.000 1.005 35 T HN -0.040 nan 8.240 nan 0.000 0.532 36 D N 1.336 121.714 120.400 -0.036 0.000 2.302 36 D HA 0.322 4.960 4.640 -0.003 0.000 0.248 36 D C -0.673 175.617 176.300 -0.018 0.000 1.094 36 D CA -0.354 53.651 54.000 0.009 0.000 0.897 36 D CB 0.584 41.386 40.800 0.003 0.000 1.200 36 D HN 0.261 nan 8.370 nan 0.000 0.429 37 Y N 1.123 121.421 120.300 -0.004 0.000 2.301 37 Y HA 0.179 4.727 4.550 -0.003 0.000 0.328 37 Y C 1.484 177.388 175.900 0.006 0.000 1.242 37 Y CA -0.057 58.045 58.100 0.004 0.000 1.323 37 Y CB 0.820 39.285 38.460 0.008 0.000 1.266 37 Y HN 0.105 nan 8.280 nan 0.000 0.527 38 R N 2.796 123.373 120.500 0.128 0.000 2.801 38 R HA 0.169 4.507 4.340 -0.003 0.000 0.273 38 R C -2.342 174.036 176.300 0.129 0.000 1.080 38 R CA -1.499 54.660 56.100 0.099 0.000 1.197 38 R CB -0.395 29.942 30.300 0.061 0.000 1.109 38 R HN 0.399 nan 8.270 nan 0.000 0.535 39 P HA -0.019 nan 4.420 nan 0.000 0.268 39 P C -1.193 176.147 177.300 0.067 0.000 1.204 39 P CA -0.017 63.126 63.100 0.071 0.000 0.768 39 P CB 0.457 32.187 31.700 0.050 0.000 0.842 40 L N 2.931 124.194 121.223 0.067 0.000 2.325 40 L HA 0.490 4.828 4.340 -0.003 0.000 0.281 40 L C -0.568 176.301 176.870 -0.002 0.000 1.004 40 L CA 0.022 54.876 54.840 0.023 0.000 0.823 40 L CB 1.342 43.410 42.059 0.014 0.000 1.236 40 L HN 0.177 nan 8.230 nan 0.000 0.415 41 S N 5.853 121.505 115.700 -0.080 0.000 2.501 41 S HA 0.756 5.224 4.470 -0.003 0.000 0.301 41 S C -0.526 173.894 174.600 -0.299 0.000 1.096 41 S CA -0.413 57.715 58.200 -0.121 0.000 1.063 41 S CB 1.170 64.345 63.200 -0.043 0.000 1.042 41 S HN 0.524 nan 8.310 nan 0.000 0.494 42 I N 2.260 122.571 120.570 -0.431 0.000 2.478 42 I HA 0.298 4.466 4.170 -0.003 0.000 0.287 42 I C -0.635 175.431 176.117 -0.086 0.000 1.042 42 I CA -0.424 60.688 61.300 -0.313 0.000 1.067 42 I CB 2.284 40.005 38.000 -0.465 0.000 1.233 42 I HN 0.425 nan 8.210 nan 0.000 0.431 43 T N 6.937 121.468 114.554 -0.038 0.000 2.788 43 T HA 0.527 4.875 4.350 -0.003 0.000 0.296 43 T C 0.043 174.789 174.700 0.076 0.000 1.009 43 T CA -0.441 61.687 62.100 0.047 0.000 0.949 43 T CB 0.637 69.554 68.868 0.081 0.000 0.946 43 T HN 0.259 nan 8.240 nan 0.000 0.453 44 L N 2.425 123.697 121.223 0.081 0.000 2.439 44 L HA 0.333 4.671 4.340 -0.003 0.000 0.261 44 L C 1.024 177.953 176.870 0.098 0.000 1.153 44 L CA -0.357 54.532 54.840 0.082 0.000 0.808 44 L CB 0.178 42.278 42.059 0.068 0.000 1.126 44 L HN 0.686 nan 8.230 nan 0.000 0.460 45 D N -0.321 120.132 120.400 0.088 0.000 2.772 45 D HA -0.306 4.332 4.640 -0.003 0.000 0.233 45 D C 0.520 176.866 176.300 0.077 0.000 1.143 45 D CA 0.823 54.864 54.000 0.068 0.000 0.700 45 D CB -0.855 39.969 40.800 0.040 0.000 1.076 45 D HN 0.572 nan 8.370 nan 0.000 0.430 46 Y N 0.144 120.448 120.300 0.006 0.000 2.220 46 Y HA 0.236 4.784 4.550 -0.003 0.000 0.291 46 Y C 1.364 177.262 175.900 -0.004 0.000 1.129 46 Y CA 1.448 59.549 58.100 0.002 0.000 1.161 46 Y CB 0.102 38.562 38.460 0.000 0.000 0.997 46 Y HN 0.236 nan 8.280 nan 0.000 0.522 47 A N 1.493 124.359 122.820 0.078 0.000 2.391 47 A HA 0.255 4.573 4.320 -0.003 0.000 0.316 47 A C 0.980 178.546 177.584 -0.030 0.000 1.381 47 A CA -0.635 51.400 52.037 -0.005 0.000 0.998 47 A CB 0.153 19.188 19.000 0.057 0.000 1.147 47 A HN 0.277 nan 8.150 nan 0.000 0.545 48 K N 1.891 122.245 120.400 -0.076 0.000 2.147 48 K HA -0.103 4.215 4.320 -0.003 0.000 0.205 48 K C 1.054 177.645 176.600 -0.014 0.000 1.049 48 K CA 1.486 57.746 56.287 -0.046 0.000 0.936 48 K CB -0.007 32.454 32.500 -0.065 0.000 0.722 48 K HN 0.680 nan 8.250 nan 0.000 0.446 49 K N 0.464 120.852 120.400 -0.021 0.000 2.444 49 K HA 0.139 4.457 4.320 -0.003 0.000 0.193 49 K C 0.390 176.996 176.600 0.010 0.000 1.024 49 K CA -0.194 56.087 56.287 -0.010 0.000 1.077 49 K CB 0.429 32.912 32.500 -0.027 0.000 0.833 49 K HN 0.059 nan 8.250 nan 0.000 0.517 50 A N 0.999 123.830 122.820 0.018 0.000 2.351 50 A HA 0.064 4.382 4.320 -0.003 0.000 0.257 50 A C 0.233 177.857 177.584 0.067 0.000 1.087 50 A CA -0.386 51.675 52.037 0.038 0.000 0.798 50 A CB 0.367 19.389 19.000 0.037 0.000 1.033 50 A HN 0.081 nan 8.150 nan 0.000 0.488 51 D N 0.401 120.851 120.400 0.083 0.000 2.183 51 D HA 0.177 4.816 4.640 -0.003 0.000 0.203 51 D C 0.886 177.198 176.300 0.020 0.000 0.969 51 D CA 2.007 56.062 54.000 0.092 0.000 0.842 51 D CB 0.054 40.903 40.800 0.082 0.000 0.957 51 D HN 0.731 nan 8.370 nan 0.000 0.484 52 G N -1.059 107.755 108.800 0.023 0.000 2.733 52 G HA2 0.536 4.494 3.960 -0.003 0.000 0.297 52 G HA3 0.536 4.494 3.960 -0.003 0.000 0.297 52 G C -1.219 173.708 174.900 0.044 0.000 1.422 52 G CA -0.389 44.723 45.100 0.020 0.000 0.942 52 G HN 0.100 nan 8.290 nan 0.000 0.510 53 S N -1.002 114.733 115.700 0.057 0.000 2.570 53 S HA 0.924 5.392 4.470 -0.003 0.000 0.270 53 S C -0.771 173.878 174.600 0.081 0.000 1.149 53 S CA -0.306 57.939 58.200 0.075 0.000 0.837 53 S CB 1.867 65.123 63.200 0.093 0.000 1.124 53 S HN 2.360 nan 8.310 nan 0.000 0.465 54 A N 0.856 123.719 122.820 0.073 0.000 2.437 54 A HA 0.718 5.036 4.320 -0.003 0.000 0.293 54 A C -1.557 176.027 177.584 -0.000 0.000 1.038 54 A CA -0.585 51.479 52.037 0.045 0.000 0.708 54 A CB 1.392 20.409 19.000 0.027 0.000 1.251 54 A HN 1.296 nan 8.150 nan 0.000 0.409 55 L N 3.465 124.656 121.223 -0.054 0.000 2.265 55 L HA 0.672 5.010 4.340 -0.003 0.000 0.289 55 L C -0.993 175.790 176.870 -0.145 0.000 1.033 55 L CA -0.177 54.555 54.840 -0.180 0.000 0.814 55 L CB 1.306 43.091 42.059 -0.458 0.000 1.203 55 L HN 0.429 nan 8.230 nan 0.000 0.423 56 V N 5.609 125.451 119.914 -0.121 0.000 2.398 56 V HA 0.430 4.548 4.120 -0.003 0.000 0.286 56 V C -0.090 175.944 176.094 -0.100 0.000 1.026 56 V CA -0.723 61.508 62.300 -0.115 0.000 0.868 56 V CB 1.454 33.224 31.823 -0.088 0.000 0.982 56 V HN 0.644 nan 8.190 nan 0.000 0.443 57 K N 4.726 125.068 120.400 -0.096 0.000 2.293 57 K HA 0.564 4.882 4.320 -0.003 0.000 0.267 57 K C -1.123 175.455 176.600 -0.037 0.000 1.010 57 K CA -0.653 55.598 56.287 -0.061 0.000 0.875 57 K CB 1.682 34.152 32.500 -0.050 0.000 1.106 57 K HN 0.422 nan 8.250 nan 0.000 0.450 58 L N 3.623 124.837 121.223 -0.015 0.000 2.324 58 L HA 0.397 4.735 4.340 -0.003 0.000 0.274 58 L C 0.529 177.416 176.870 0.028 0.000 1.012 58 L CA 0.681 55.537 54.840 0.027 0.000 0.859 58 L CB 0.562 42.653 42.059 0.054 0.000 1.224 58 L HN 0.890 nan 8.230 nan 0.000 0.429 59 G N 3.523 112.343 108.800 0.034 0.000 2.596 59 G HA2 -0.428 3.530 3.960 -0.003 0.000 0.304 59 G HA3 -0.428 3.530 3.960 -0.003 0.000 0.304 59 G C 0.676 175.585 174.900 0.015 0.000 1.189 59 G CA 0.723 45.839 45.100 0.026 0.000 0.986 59 G HN 1.122 nan 8.290 nan 0.000 0.548 60 T N -1.927 112.636 114.554 0.016 0.000 3.069 60 T HA 0.452 4.800 4.350 -0.003 0.000 0.252 60 T C 0.901 175.605 174.700 0.006 0.000 1.053 60 T CA 1.293 63.402 62.100 0.015 0.000 0.964 60 T CB 0.191 69.075 68.868 0.027 0.000 1.005 60 T HN 0.703 nan 8.240 nan 0.000 0.532 61 T N 3.643 118.192 114.554 -0.009 0.000 2.794 61 T HA 0.505 4.853 4.350 -0.003 0.000 0.296 61 T C -0.264 174.408 174.700 -0.047 0.000 0.949 61 T CA -0.064 62.010 62.100 -0.043 0.000 1.101 61 T CB 0.426 69.247 68.868 -0.078 0.000 0.905 61 T HN 0.321 nan 8.240 nan 0.000 0.516 62 M N 3.655 123.226 119.600 -0.050 0.000 2.253 62 M HA 0.524 5.002 4.480 -0.003 0.000 0.314 62 M C -1.128 175.140 176.300 -0.054 0.000 1.019 62 M CA -0.913 54.353 55.300 -0.056 0.000 0.932 62 M CB 2.151 34.719 32.600 -0.053 0.000 1.606 62 M HN 0.241 nan 8.290 nan 0.000 0.430 63 V N 4.102 123.982 119.914 -0.057 0.000 2.638 63 V HA 0.498 4.616 4.120 -0.003 0.000 0.306 63 V C -1.138 174.938 176.094 -0.029 0.000 1.052 63 V CA -0.796 61.486 62.300 -0.029 0.000 0.885 63 V CB 2.324 34.129 31.823 -0.030 0.000 0.999 63 V HN 0.691 nan 8.190 nan 0.000 0.424 64 L N 4.818 126.052 121.223 0.019 0.000 2.298 64 L HA 0.917 5.255 4.340 -0.003 0.000 0.284 64 L C 0.113 177.035 176.870 0.086 0.000 1.013 64 L CA -0.152 54.700 54.840 0.020 0.000 0.824 64 L CB 1.035 43.098 42.059 0.006 0.000 1.221 64 L HN 0.787 nan 8.230 nan 0.000 0.418 65 A N 3.468 126.329 122.820 0.069 0.000 2.324 65 A HA 0.929 5.247 4.320 -0.003 0.000 0.330 65 A C -0.094 177.539 177.584 0.082 0.000 1.165 65 A CA 0.049 52.141 52.037 0.093 0.000 0.813 65 A CB 1.184 20.230 19.000 0.077 0.000 1.197 65 A HN 0.929 nan 8.150 nan 0.000 0.484 66 G N 0.334 109.188 108.800 0.089 0.000 2.667 66 G HA2 0.624 4.582 3.960 -0.003 0.000 0.298 66 G HA3 0.624 4.582 3.960 -0.003 0.000 0.298 66 G C -0.462 174.492 174.900 0.090 0.000 1.377 66 G CA 0.064 45.208 45.100 0.073 0.000 0.964 66 G HN 1.152 nan 8.290 nan 0.000 0.493 67 T N -1.407 113.195 114.554 0.080 0.000 2.945 67 T HA 0.803 5.151 4.350 -0.003 0.000 0.286 67 T C -0.566 174.201 174.700 0.110 0.000 1.025 67 T CA -0.866 61.294 62.100 0.099 0.000 1.039 67 T CB 2.397 71.299 68.868 0.055 0.000 1.068 67 T HN 0.436 nan 8.240 nan 0.000 0.497 68 K N 1.113 121.617 120.400 0.174 0.000 2.581 68 K HA 0.621 4.939 4.320 -0.003 0.000 0.249 68 K C -1.852 174.925 176.600 0.294 0.000 0.966 68 K CA -0.528 55.871 56.287 0.188 0.000 0.811 68 K CB 1.399 33.982 32.500 0.138 0.000 1.223 68 K HN 0.515 nan 8.250 nan 0.000 0.438 69 L N 2.647 124.007 121.223 0.228 0.000 2.309 69 L HA 0.544 4.883 4.340 -0.003 0.000 0.282 69 L C -0.415 176.730 176.870 0.458 0.000 1.036 69 L CA 0.017 55.022 54.840 0.274 0.000 0.806 69 L CB 1.641 43.660 42.059 -0.067 0.000 1.220 69 L HN 0.627 nan 8.230 nan 0.000 0.429 70 E N 2.673 123.216 120.200 0.571 0.000 2.367 70 E HA 0.525 4.873 4.350 -0.003 0.000 0.273 70 E C -1.229 175.581 176.600 0.350 0.000 0.903 70 E CA -0.756 55.925 56.400 0.469 0.000 0.764 70 E CB 2.640 32.596 29.700 0.427 0.000 1.252 70 E HN 0.363 nan 8.360 nan 0.000 0.446 71 I N 2.222 122.852 120.570 0.100 0.000 2.325 71 I HA 0.261 4.429 4.170 -0.003 0.000 0.291 71 I C -0.411 175.670 176.117 -0.061 0.000 1.019 71 I CA -0.116 61.099 61.300 -0.141 0.000 1.302 71 I CB 0.650 38.466 38.000 -0.307 0.000 1.401 71 I HN 0.274 nan 8.210 nan 0.000 0.485 72 D N 4.689 125.039 120.400 -0.083 0.000 2.547 72 D HA 0.350 4.988 4.640 -0.003 0.000 0.231 72 D C -0.046 176.183 176.300 -0.119 0.000 1.099 72 D CA -0.507 53.444 54.000 -0.081 0.000 0.901 72 D CB 1.829 42.581 40.800 -0.081 0.000 1.478 72 D HN 0.412 nan 8.370 nan 0.000 0.471 73 K N 1.198 121.528 120.400 -0.118 0.000 2.382 73 K HA 0.392 4.711 4.320 -0.003 0.000 0.275 73 K C -2.372 174.134 176.600 -0.158 0.000 1.009 73 K CA -0.932 55.285 56.287 -0.118 0.000 0.970 73 K CB -0.772 31.669 32.500 -0.098 0.000 0.934 73 K HN 0.235 nan 8.250 nan 0.000 0.479 74 P HA 0.195 nan 4.420 nan 0.000 0.274 74 P C -0.745 176.494 177.300 -0.101 0.000 1.246 74 P CA -0.507 62.538 63.100 -0.091 0.000 0.795 74 P CB 0.103 31.797 31.700 -0.010 0.000 1.006 75 Y N -0.990 119.297 120.300 -0.022 0.000 2.578 75 Y HA 0.155 4.704 4.550 -0.002 0.000 0.339 75 Y C 2.473 178.364 175.900 -0.014 0.000 1.231 75 Y CA 0.892 58.981 58.100 -0.017 0.000 1.461 75 Y CB -0.510 37.938 38.460 -0.020 0.000 1.323 75 Y HN 0.519 nan 8.280 nan 0.000 0.590 76 E N 1.769 122.054 120.200 0.143 0.000 2.070 76 E HA -0.260 4.088 4.350 -0.003 0.000 0.197 76 E C 1.807 178.448 176.600 0.070 0.000 1.004 76 E CA 1.934 58.380 56.400 0.076 0.000 0.805 76 E CB -1.571 28.163 29.700 0.056 0.000 0.744 76 E HN 0.889 nan 8.360 nan 0.000 0.451 77 D N 0.112 120.559 120.400 0.078 0.000 2.221 77 D HA -0.024 4.615 4.640 -0.003 0.000 0.204 77 D C 1.723 178.044 176.300 0.035 0.000 0.982 77 D CA 1.908 55.931 54.000 0.038 0.000 0.857 77 D CB -0.471 40.334 40.800 0.007 0.000 0.934 77 D HN 0.796 nan 8.370 nan 0.000 0.475 78 T N -3.341 111.254 114.554 0.068 0.000 3.418 78 T HA 0.492 4.840 4.350 -0.003 0.000 0.315 78 T C -2.595 172.144 174.700 0.065 0.000 1.447 78 T CA -0.930 61.203 62.100 0.054 0.000 1.641 78 T CB 1.555 70.450 68.868 0.045 0.000 0.904 78 T HN -0.034 nan 8.240 nan 0.000 0.640 79 P HA 0.070 nan 4.420 nan 0.000 0.230 79 P C 0.773 178.083 177.300 0.017 0.000 1.158 79 P CA 0.560 63.676 63.100 0.026 0.000 0.769 79 P CB 0.153 31.861 31.700 0.014 0.000 0.807 80 N N -0.483 118.229 118.700 0.020 0.000 2.282 80 N HA 0.074 4.812 4.740 -0.003 0.000 0.240 80 N C -0.340 175.182 175.510 0.021 0.000 1.182 80 N CA 0.044 53.103 53.050 0.014 0.000 0.874 80 N CB 0.486 38.979 38.487 0.009 0.000 1.126 80 N HN 0.172 nan 8.380 nan 0.000 0.516 81 Q N -0.355 119.465 119.800 0.033 0.000 2.375 81 Q HA 0.428 4.766 4.340 -0.003 0.000 0.271 81 Q C -0.020 176.014 176.000 0.056 0.000 1.074 81 Q CA -0.832 54.994 55.803 0.039 0.000 0.808 81 Q CB 2.468 31.227 28.738 0.036 0.000 1.327 81 Q HN 0.180 nan 8.270 nan 0.000 0.441 82 G N 1.464 110.300 108.800 0.060 0.000 2.535 82 G HA2 0.276 4.234 3.960 -0.003 0.000 0.282 82 G HA3 0.276 4.234 3.960 -0.003 0.000 0.282 82 G C -0.315 174.628 174.900 0.071 0.000 1.350 82 G CA -0.355 44.792 45.100 0.078 0.000 1.039 82 G HN 0.549 nan 8.290 nan 0.000 0.509 83 N N -0.980 117.753 118.700 0.054 0.000 2.269 83 N HA 0.461 5.199 4.740 -0.003 0.000 0.304 83 N C -1.566 173.910 175.510 -0.058 0.000 1.072 83 N CA -0.511 52.551 53.050 0.020 0.000 0.802 83 N CB 2.541 41.047 38.487 0.031 0.000 1.348 83 N HN 0.333 nan 8.380 nan 0.000 0.484 84 L N 1.833 123.011 121.223 -0.075 0.000 2.356 84 L HA 0.637 4.975 4.340 -0.003 0.000 0.277 84 L C -1.332 175.458 176.870 -0.134 0.000 0.996 84 L CA -0.392 54.389 54.840 -0.098 0.000 0.822 84 L CB 0.925 42.952 42.059 -0.054 0.000 1.256 84 L HN 0.496 nan 8.230 nan 0.000 0.413 85 I N 6.034 126.491 120.570 -0.188 0.000 2.439 85 I HA 0.408 4.577 4.170 -0.003 0.000 0.283 85 I C -0.836 175.286 176.117 0.008 0.000 1.023 85 I CA -0.803 60.404 61.300 -0.155 0.000 1.100 85 I CB 1.894 39.645 38.000 -0.416 0.000 1.238 85 I HN 0.250 nan 8.210 nan 0.000 0.445 86 V N 5.322 125.257 119.914 0.035 0.000 2.427 86 V HA 0.420 4.538 4.120 -0.003 0.000 0.286 86 V C -0.303 175.850 176.094 0.099 0.000 1.034 86 V CA -0.550 61.794 62.300 0.074 0.000 0.893 86 V CB 1.677 33.526 31.823 0.043 0.000 0.982 86 V HN 0.730 nan 8.190 nan 0.000 0.452 87 N N 3.083 121.860 118.700 0.128 0.000 2.295 87 N HA 0.655 5.393 4.740 -0.003 0.000 0.293 87 N C -1.486 174.065 175.510 0.068 0.000 1.040 87 N CA -0.333 52.784 53.050 0.110 0.000 0.840 87 N CB 2.176 40.761 38.487 0.164 0.000 1.468 87 N HN 0.382 nan 8.380 nan 0.000 0.478 88 V N 2.358 122.277 119.914 0.009 0.000 2.604 88 V HA 0.511 4.629 4.120 -0.003 0.000 0.305 88 V C -0.617 175.395 176.094 -0.137 0.000 1.043 88 V CA -0.671 61.601 62.300 -0.046 0.000 0.888 88 V CB 1.750 33.560 31.823 -0.023 0.000 0.995 88 V HN 0.637 nan 8.190 nan 0.000 0.429 89 E N 4.632 124.656 120.200 -0.293 0.000 2.224 89 E HA 0.522 4.870 4.350 -0.003 0.000 0.265 89 E C -1.485 174.968 176.600 -0.245 0.000 0.878 89 E CA -0.679 55.503 56.400 -0.364 0.000 0.759 89 E CB 2.811 32.059 29.700 -0.754 0.000 1.164 89 E HN 0.485 nan 8.360 nan 0.000 0.414 90 L N 4.298 125.457 121.223 -0.106 0.000 2.272 90 L HA 0.327 4.665 4.340 -0.003 0.000 0.289 90 L C 1.027 177.898 176.870 0.002 0.000 1.032 90 L CA -0.224 54.615 54.840 -0.001 0.000 0.810 90 L CB 0.695 42.807 42.059 0.089 0.000 1.205 90 L HN 0.507 nan 8.230 nan 0.000 0.422 91 L N 1.765 123.007 121.223 0.031 0.000 2.316 91 L HA 0.208 4.546 4.340 -0.003 0.000 0.207 91 L C -0.760 176.141 176.870 0.053 0.000 1.070 91 L CA -0.278 54.586 54.840 0.041 0.000 0.820 91 L CB -1.243 40.858 42.059 0.071 0.000 0.992 91 L HN 0.551 nan 8.230 nan 0.000 0.466 105 E N -1.655 118.548 120.200 0.006 0.000 1.370 105 E HA -0.105 4.243 4.350 -0.003 0.000 0.224 105 E C 0.200 176.807 176.600 0.011 0.000 1.057 105 E CA 0.543 56.948 56.400 0.007 0.000 1.245 105 E CB -1.236 28.467 29.700 0.005 0.000 4.556 105 E HN 0.171 nan 8.360 nan 0.000 0.730 106 N N 1.325 120.036 118.700 0.019 0.000 2.216 106 N HA -0.029 4.709 4.740 -0.003 0.000 0.183 106 N C 1.714 177.241 175.510 0.029 0.000 1.017 106 N CA 1.364 54.433 53.050 0.032 0.000 0.861 106 N CB -0.083 38.439 38.487 0.057 0.000 0.986 106 N HN 0.310 nan 8.380 nan 0.000 0.428 107 A N 1.734 124.567 122.820 0.021 0.000 1.902 107 A HA -0.058 4.260 4.320 -0.003 0.000 0.217 107 A C 2.322 179.908 177.584 0.003 0.000 1.181 107 A CA 0.849 52.889 52.037 0.005 0.000 0.623 107 A CB -0.638 18.354 19.000 -0.012 0.000 0.818 107 A HN 0.139 nan 8.150 nan 0.000 0.443 108 I N -0.627 119.947 120.570 0.006 0.000 2.179 108 I HA -0.270 3.898 4.170 -0.003 0.000 0.242 108 I C 2.610 178.731 176.117 0.006 0.000 1.088 108 I CA 1.811 63.116 61.300 0.008 0.000 1.357 108 I CB -0.300 37.705 38.000 0.009 0.000 1.051 108 I HN 0.547 nan 8.210 nan 0.000 0.409 109 E N 1.306 121.509 120.200 0.005 0.000 2.038 109 E HA -0.253 4.095 4.350 -0.003 0.000 0.195 109 E C 2.375 178.975 176.600 -0.000 0.000 1.000 109 E CA 1.497 57.897 56.400 0.001 0.000 0.803 109 E CB -0.102 29.599 29.700 0.002 0.000 0.750 109 E HN 0.425 nan 8.360 nan 0.000 0.448 110 L N 0.539 121.764 121.223 0.004 0.000 1.990 110 L HA -0.250 4.088 4.340 -0.003 0.000 0.213 110 L C 2.776 179.647 176.870 0.003 0.000 1.072 110 L CA 1.433 56.274 54.840 0.001 0.000 0.755 110 L CB -0.627 41.431 42.059 -0.001 0.000 0.889 110 L HN 0.239 nan 8.230 nan 0.000 0.432 111 A N 0.181 123.005 122.820 0.007 0.000 1.873 111 A HA -0.246 4.072 4.320 -0.003 0.000 0.218 111 A C 2.381 179.971 177.584 0.010 0.000 1.193 111 A CA 1.972 54.018 52.037 0.014 0.000 0.629 111 A CB -0.581 18.432 19.000 0.021 0.000 0.826 111 A HN 0.375 nan 8.150 nan 0.000 0.447 112 R N -0.854 119.648 120.500 0.003 0.000 2.075 112 R HA -0.051 4.287 4.340 -0.003 0.000 0.232 112 R C 2.041 178.336 176.300 -0.008 0.000 1.126 112 R CA 1.350 57.448 56.100 -0.004 0.000 0.963 112 R CB -0.642 29.654 30.300 -0.007 0.000 0.858 112 R HN 0.398 nan 8.270 nan 0.000 0.435 113 V N 0.761 120.670 119.914 -0.010 0.000 2.343 113 V HA -0.209 3.909 4.120 -0.003 0.000 0.247 113 V C 2.399 178.489 176.094 -0.007 0.000 1.051 113 V CA 1.550 63.840 62.300 -0.016 0.000 1.036 113 V CB -0.308 31.502 31.823 -0.021 0.000 0.654 113 V HN 0.109 nan 8.190 nan 0.000 0.451 114 V N 0.405 120.320 119.914 0.002 0.000 2.261 114 V HA -0.306 3.812 4.120 -0.003 0.000 0.246 114 V C 2.453 178.555 176.094 0.013 0.000 1.047 114 V CA 2.428 64.735 62.300 0.013 0.000 1.015 114 V CB -0.699 31.136 31.823 0.020 0.000 0.642 114 V HN 0.694 nan 8.190 nan 0.000 0.446 115 D N 0.009 120.414 120.400 0.008 0.000 2.106 115 D HA -0.254 4.384 4.640 -0.003 0.000 0.191 115 D C 2.372 178.672 176.300 -0.001 0.000 0.997 115 D CA 1.846 55.847 54.000 0.003 0.000 0.834 115 D CB -0.093 40.705 40.800 -0.004 0.000 0.956 115 D HN 0.314 nan 8.370 nan 0.000 0.448 116 R N -0.046 120.451 120.500 -0.006 0.000 2.103 116 R HA -0.142 4.196 4.340 -0.003 0.000 0.242 116 R C 2.629 178.929 176.300 0.000 0.000 1.142 116 R CA 1.840 57.935 56.100 -0.009 0.000 0.960 116 R CB -0.253 30.037 30.300 -0.017 0.000 0.858 116 R HN 0.279 nan 8.270 nan 0.000 0.439 117 S N -0.045 115.658 115.700 0.005 0.000 2.436 117 S HA -0.023 4.445 4.470 -0.003 0.000 0.228 117 S C 1.955 176.581 174.600 0.044 0.000 1.014 117 S CA 0.559 58.769 58.200 0.017 0.000 0.950 117 S CB -0.141 63.066 63.200 0.011 0.000 0.784 117 S HN 0.231 nan 8.310 nan 0.000 0.504 118 L N 0.467 121.713 121.223 0.038 0.000 2.131 118 L HA 0.176 4.514 4.340 -0.003 0.000 0.206 118 L C 3.114 180.004 176.870 0.034 0.000 1.087 118 L CA 1.117 55.985 54.840 0.046 0.000 0.767 118 L CB -0.369 41.708 42.059 0.030 0.000 0.917 118 L HN 0.287 nan 8.230 nan 0.000 0.441 119 R N 0.196 120.706 120.500 0.016 0.000 2.055 119 R HA -0.125 4.213 4.340 -0.003 0.000 0.226 119 R C 1.801 178.110 176.300 0.016 0.000 1.135 119 R CA 1.550 57.652 56.100 0.004 0.000 0.959 119 R CB 0.006 30.299 30.300 -0.011 0.000 0.854 119 R HN 0.242 nan 8.270 nan 0.000 0.431 120 D N -0.017 120.394 120.400 0.019 0.000 2.219 120 D HA -0.103 4.535 4.640 -0.003 0.000 0.205 120 D C 1.776 178.107 176.300 0.052 0.000 0.970 120 D CA 1.504 55.518 54.000 0.024 0.000 0.851 120 D CB -0.030 40.776 40.800 0.011 0.000 0.943 120 D HN 0.308 nan 8.370 nan 0.000 0.488 121 S N 0.086 115.835 115.700 0.082 0.000 2.522 121 S HA -0.063 4.405 4.470 -0.003 0.000 0.227 121 S C 0.895 175.628 174.600 0.222 0.000 0.986 121 S CA 0.091 58.387 58.200 0.159 0.000 0.929 121 S CB 0.042 63.365 63.200 0.205 0.000 0.769 121 S HN -0.046 nan 8.310 nan 0.000 0.529 122 K N 0.078 120.542 120.400 0.106 0.000 3.071 122 K HA -0.188 4.130 4.320 -0.003 0.000 0.265 122 K C 0.977 177.524 176.600 -0.090 0.000 1.060 122 K CA 0.772 57.076 56.287 0.029 0.000 0.767 122 K CB -2.387 30.139 32.500 0.042 0.000 1.241 122 K HN 0.616 nan 8.250 nan 0.000 0.486 123 A N -0.083 122.730 122.820 -0.011 0.000 1.897 123 A HA -0.026 4.292 4.320 -0.003 0.000 0.215 123 A C 1.021 178.482 177.584 -0.205 0.000 1.181 123 A CA 0.958 52.913 52.037 -0.135 0.000 0.620 123 A CB 0.104 19.182 19.000 0.131 0.000 0.821 123 A HN 0.260 nan 8.150 nan 0.000 0.443 124 L N 0.585 121.737 121.223 -0.118 0.000 2.272 124 L HA 0.449 4.787 4.340 -0.003 0.000 0.289 124 L C -1.022 175.785 176.870 -0.104 0.000 1.032 124 L CA -0.726 54.036 54.840 -0.130 0.000 0.810 124 L CB 1.272 43.273 42.059 -0.096 0.000 1.205 124 L HN 0.135 nan 8.230 nan 0.000 0.422 125 D N 4.713 125.045 120.400 -0.114 0.000 2.422 125 D HA 0.124 4.762 4.640 -0.003 0.000 0.227 125 D C 1.097 177.371 176.300 -0.044 0.000 1.190 125 D CA 0.066 54.019 54.000 -0.077 0.000 0.905 125 D CB 0.630 41.380 40.800 -0.083 0.000 1.034 125 D HN 0.671 nan 8.370 nan 0.000 0.507 126 L N 2.534 123.741 121.223 -0.027 0.000 2.201 126 L HA -0.144 4.194 4.340 -0.003 0.000 0.212 126 L C 2.454 179.333 176.870 0.014 0.000 1.105 126 L CA 1.379 56.217 54.840 -0.003 0.000 0.775 126 L CB -0.556 41.502 42.059 -0.002 0.000 0.913 126 L HN 0.465 nan 8.230 nan 0.000 0.440 127 T N -3.343 111.213 114.554 0.004 0.000 3.007 127 T HA -0.151 4.197 4.350 -0.003 0.000 0.270 127 T C 1.549 176.259 174.700 0.018 0.000 1.107 127 T CA 0.758 62.865 62.100 0.011 0.000 1.118 127 T CB -0.154 68.716 68.868 0.003 0.000 0.889 127 T HN 0.271 nan 8.240 nan 0.000 0.506 128 K N 0.366 120.775 120.400 0.014 0.000 2.437 128 K HA 0.368 4.686 4.320 -0.003 0.000 0.198 128 K C 0.900 177.541 176.600 0.067 0.000 1.024 128 K CA -0.073 56.229 56.287 0.024 0.000 1.148 128 K CB 0.115 32.613 32.500 -0.004 0.000 0.860 128 K HN 0.379 nan 8.250 nan 0.000 0.515 129 L N 1.055 122.334 121.223 0.093 0.000 2.700 129 L HA 0.142 4.480 4.340 -0.003 0.000 0.234 129 L C -0.064 176.920 176.870 0.190 0.000 1.156 129 L CA -0.240 54.725 54.840 0.208 0.000 0.946 129 L CB 0.708 42.879 42.059 0.187 0.000 1.216 129 L HN -0.133 nan 8.230 nan 0.000 0.493 130 V N 0.657 120.625 119.914 0.090 0.000 2.583 130 V HA 0.112 4.230 4.120 -0.003 0.000 0.287 130 V C 1.104 177.196 176.094 -0.003 0.000 1.051 130 V CA 0.231 62.544 62.300 0.022 0.000 1.010 130 V CB 1.967 33.796 31.823 0.011 0.000 0.988 130 V HN 0.179 nan 8.190 nan 0.000 0.478 131 I N 1.989 122.504 120.570 -0.092 0.000 2.962 131 I HA 0.212 4.381 4.170 -0.003 0.000 0.246 131 I C 0.704 176.774 176.117 -0.078 0.000 1.091 131 I CA 0.473 61.704 61.300 -0.115 0.000 1.469 131 I CB 0.260 38.098 38.000 -0.271 0.000 1.324 131 I HN 0.549 nan 8.210 nan 0.000 0.461 132 E N 2.154 122.299 120.200 -0.092 0.000 2.155 132 E HA 0.309 4.657 4.350 -0.003 0.000 0.264 132 E C -2.430 174.140 176.600 -0.051 0.000 0.886 132 E CA -2.135 54.228 56.400 -0.062 0.000 0.752 132 E CB 1.630 31.290 29.700 -0.066 0.000 1.133 132 E HN -0.040 nan 8.360 nan 0.000 0.414 133 P HA -0.020 nan 4.420 nan 0.000 0.263 133 P C 0.881 178.167 177.300 -0.024 0.000 1.195 133 P CA 0.788 63.874 63.100 -0.022 0.000 0.762 133 P CB 0.631 32.324 31.700 -0.012 0.000 0.799 134 G N 1.658 110.445 108.800 -0.022 0.000 2.328 134 G HA2 -0.414 3.544 3.960 -0.003 0.000 0.256 134 G HA3 -0.414 3.544 3.960 -0.003 0.000 0.256 134 G C 1.221 176.100 174.900 -0.035 0.000 1.014 134 G CA 0.955 46.042 45.100 -0.021 0.000 0.620 134 G HN 0.789 nan 8.290 nan 0.000 0.530 135 K N -0.529 119.843 120.400 -0.046 0.000 2.190 135 K HA 0.718 5.036 4.320 -0.003 0.000 0.202 135 K C 1.314 177.866 176.600 -0.080 0.000 1.045 135 K CA 2.116 58.369 56.287 -0.057 0.000 0.976 135 K CB -0.065 32.403 32.500 -0.053 0.000 0.849 135 K HN 2.098 nan 8.250 nan 0.000 0.468 136 S N -0.539 115.101 115.700 -0.099 0.000 2.566 136 S HA 0.599 5.067 4.470 -0.003 0.000 0.273 136 S C -0.586 173.907 174.600 -0.177 0.000 1.157 136 S CA -0.119 57.993 58.200 -0.146 0.000 0.938 136 S CB 0.802 63.897 63.200 -0.175 0.000 1.087 136 S HN 1.150 nan 8.310 nan 0.000 0.474 137 V N -0.872 118.931 119.914 -0.185 0.000 3.160 137 V HA 0.811 4.929 4.120 -0.003 0.000 0.310 137 V C -1.324 174.667 176.094 -0.171 0.000 1.181 137 V CA -1.512 60.692 62.300 -0.160 0.000 1.047 137 V CB 0.919 32.718 31.823 -0.041 0.000 1.068 137 V HN 0.982 nan 8.190 nan 0.000 0.441 138 W N 0.426 121.721 121.300 -0.009 0.000 2.287 138 W HA 0.620 5.280 4.660 -0.000 0.000 0.313 138 W C 0.303 176.804 176.519 -0.031 0.000 1.267 138 W CA -0.056 57.287 57.345 -0.002 0.000 1.201 138 W CB 1.495 30.955 29.460 0.001 0.000 1.196 138 W HN 0.618 nan 8.180 nan 0.000 0.536 139 T N 3.264 117.972 114.554 0.256 0.000 2.749 139 T HA 0.307 4.655 4.350 -0.003 0.000 0.287 139 T C -0.411 174.300 174.700 0.019 0.000 0.970 139 T CA -0.619 61.493 62.100 0.019 0.000 0.980 139 T CB 0.765 69.544 68.868 -0.148 0.000 0.924 139 T HN 0.055 nan 8.240 nan 0.000 0.456 140 V N 4.514 124.386 119.914 -0.070 0.000 2.334 140 V HA 0.254 4.372 4.120 -0.003 0.000 0.267 140 V C -0.582 175.468 176.094 -0.073 0.000 1.040 140 V CA -0.988 61.299 62.300 -0.021 0.000 0.866 140 V CB 0.063 31.869 31.823 -0.028 0.000 1.019 140 V HN 0.842 nan 8.190 nan 0.000 0.468 141 W N 5.722 127.061 121.300 0.065 0.000 2.358 141 W HA 0.545 5.203 4.660 -0.004 0.000 0.307 141 W C -0.208 176.344 176.519 0.055 0.000 1.203 141 W CA -0.463 56.922 57.345 0.066 0.000 1.279 141 W CB 1.028 30.530 29.460 0.070 0.000 1.264 141 W HN 0.383 nan 8.180 nan 0.000 0.474 142 L N 5.606 126.977 121.223 0.248 0.000 2.276 142 L HA 0.444 4.782 4.340 -0.003 0.000 0.286 142 L C -0.745 176.248 176.870 0.206 0.000 1.024 142 L CA -0.244 54.703 54.840 0.178 0.000 0.826 142 L CB 0.472 42.593 42.059 0.104 0.000 1.211 142 L HN 0.283 nan 8.230 nan 0.000 0.422 143 D N 5.064 125.590 120.400 0.211 0.000 2.344 143 D HA 0.363 5.001 4.640 -0.003 0.000 0.239 143 D C -0.939 175.526 176.300 0.275 0.000 1.064 143 D CA -0.155 53.998 54.000 0.256 0.000 0.829 143 D CB 2.564 43.534 40.800 0.284 0.000 1.129 143 D HN 0.255 nan 8.370 nan 0.000 0.506 144 V N 3.523 123.590 119.914 0.256 0.000 2.378 144 V HA 0.208 4.326 4.120 -0.003 0.000 0.288 144 V C -0.924 175.291 176.094 0.203 0.000 1.016 144 V CA -0.712 61.709 62.300 0.202 0.000 0.840 144 V CB 0.721 32.599 31.823 0.093 0.000 0.994 144 V HN 0.393 nan 8.190 nan 0.000 0.431 145 Y N 3.376 123.688 120.300 0.021 0.000 2.369 145 Y HA 0.462 5.010 4.550 -0.003 0.000 0.337 145 Y C 0.242 176.141 175.900 -0.002 0.000 0.961 145 Y CA -0.843 57.268 58.100 0.018 0.000 1.186 145 Y CB 1.907 40.382 38.460 0.025 0.000 1.139 145 Y HN 0.403 nan 8.280 nan 0.000 0.494 146 V N 6.535 126.463 119.914 0.024 0.000 2.405 146 V HA 0.041 4.159 4.120 -0.003 0.000 0.264 146 V C 0.947 177.068 176.094 0.045 0.000 1.048 146 V CA 0.253 62.553 62.300 -0.000 0.000 0.966 146 V CB 0.386 32.172 31.823 -0.063 0.000 1.015 146 V HN 0.836 nan 8.190 nan 0.000 0.477 147 L N 2.349 123.600 121.223 0.047 0.000 2.354 147 L HA 0.353 4.691 4.340 -0.003 0.000 0.212 147 L C 0.391 177.294 176.870 0.054 0.000 1.091 147 L CA 0.660 55.537 54.840 0.062 0.000 0.828 147 L CB 0.252 42.338 42.059 0.044 0.000 0.973 147 L HN 0.558 nan 8.230 nan 0.000 0.461 148 D N -1.127 119.294 120.400 0.035 0.000 2.736 148 D HA 0.172 4.810 4.640 -0.003 0.000 0.243 148 D C -1.519 174.815 176.300 0.056 0.000 1.304 148 D CA -0.451 53.581 54.000 0.054 0.000 0.934 148 D CB 1.258 42.075 40.800 0.027 0.000 1.382 148 D HN -0.097 nan 8.370 nan 0.000 0.571 149 Y N 2.210 122.514 120.300 0.007 0.000 2.595 149 Y HA 0.454 5.002 4.550 -0.003 0.000 0.347 149 Y C 1.216 177.120 175.900 0.007 0.000 1.025 149 Y CA -0.116 57.987 58.100 0.006 0.000 1.295 149 Y CB 1.029 39.492 38.460 0.003 0.000 1.147 149 Y HN 0.553 nan 8.280 nan 0.000 0.515 150 G N 2.851 111.710 108.800 0.098 0.000 3.774 150 G HA2 0.442 4.400 3.960 -0.003 0.000 0.287 150 G HA3 0.442 4.400 3.960 -0.003 0.000 0.287 150 G C 0.245 175.199 174.900 0.090 0.000 1.030 150 G CA 0.063 45.225 45.100 0.103 0.000 0.824 150 G HN 1.056 nan 8.290 nan 0.000 0.518 151 G N 0.475 109.347 108.800 0.120 0.000 2.692 151 G HA2 0.153 4.111 3.960 -0.003 0.000 0.686 151 G HA3 0.153 4.111 3.960 -0.003 0.000 0.686 151 G C 0.049 174.938 174.900 -0.018 0.000 1.243 151 G CA 0.026 45.183 45.100 0.095 0.000 0.782 151 G HN 1.279 nan 8.290 nan 0.000 0.625 152 N N -0.941 117.756 118.700 -0.004 0.000 2.725 152 N HA -0.184 4.554 4.740 -0.003 0.000 0.251 152 N C 1.503 176.970 175.510 -0.072 0.000 1.031 152 N CA 1.697 54.733 53.050 -0.024 0.000 0.720 152 N CB -0.962 37.514 38.487 -0.019 0.000 0.930 152 N HN 1.417 nan 8.380 nan 0.000 0.543 153 V N -0.094 119.716 119.914 -0.174 0.000 2.392 153 V HA -0.249 3.870 4.120 -0.003 0.000 0.249 153 V C 2.339 178.368 176.094 -0.109 0.000 1.059 153 V CA 1.883 64.035 62.300 -0.246 0.000 1.051 153 V CB -0.468 31.064 31.823 -0.485 0.000 0.658 153 V HN 0.567 nan 8.190 nan 0.000 0.455 154 L N 0.623 121.813 121.223 -0.055 0.000 1.989 154 L HA -0.212 4.126 4.340 -0.003 0.000 0.211 154 L C 2.100 178.978 176.870 0.014 0.000 1.071 154 L CA 2.300 57.131 54.840 -0.015 0.000 0.749 154 L CB -0.991 41.068 42.059 0.000 0.000 0.890 154 L HN 0.329 nan 8.230 nan 0.000 0.431 155 D N -0.130 120.297 120.400 0.046 0.000 2.144 155 D HA -0.154 4.484 4.640 -0.003 0.000 0.199 155 D C 2.204 178.542 176.300 0.062 0.000 0.984 155 D CA 1.519 55.577 54.000 0.096 0.000 0.834 155 D CB -0.350 40.577 40.800 0.211 0.000 0.955 155 D HN 0.522 nan 8.370 nan 0.000 0.465 156 A N 0.213 123.052 122.820 0.032 0.000 1.933 156 A HA -0.178 4.140 4.320 -0.003 0.000 0.218 156 A C 2.480 180.059 177.584 -0.010 0.000 1.175 156 A CA 1.212 53.249 52.037 0.000 0.000 0.628 156 A CB -0.932 18.048 19.000 -0.033 0.000 0.814 156 A HN 0.351 nan 8.150 nan 0.000 0.444 157 C N -1.094 118.198 119.300 -0.013 0.000 2.429 157 C HA -0.076 4.382 4.460 -0.003 0.000 0.277 157 C C 3.057 178.058 174.990 0.017 0.000 1.262 157 C CA 1.582 60.599 59.018 -0.002 0.000 1.733 157 C CB -1.439 26.297 27.740 -0.008 0.000 2.010 157 C HN 0.652 nan 8.230 nan 0.000 0.483 158 T N 1.519 116.087 114.554 0.023 0.000 2.746 158 T HA -0.108 4.240 4.350 -0.003 0.000 0.267 158 T C 1.704 176.425 174.700 0.035 0.000 1.039 158 T CA 1.236 63.357 62.100 0.036 0.000 1.142 158 T CB -0.297 68.597 68.868 0.044 0.000 0.866 158 T HN 0.456 nan 8.240 nan 0.000 0.444 159 L N 0.760 121.993 121.223 0.018 0.000 2.017 159 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 159 L C 3.066 179.938 176.870 0.004 0.000 1.073 159 L CA 1.303 56.143 54.840 -0.001 0.000 0.745 159 L CB -0.697 41.343 42.059 -0.033 0.000 0.894 159 L HN 0.238 nan 8.230 nan 0.000 0.432 160 A N -0.638 122.183 122.820 0.002 0.000 1.877 160 A HA -0.205 4.114 4.320 -0.003 0.000 0.216 160 A C 2.509 180.117 177.584 0.040 0.000 1.186 160 A CA 2.140 54.184 52.037 0.011 0.000 0.620 160 A CB -0.686 18.319 19.000 0.009 0.000 0.822 160 A HN 0.377 nan 8.150 nan 0.000 0.443 161 S N -0.397 115.331 115.700 0.047 0.000 2.351 161 S HA -0.159 4.309 4.470 -0.003 0.000 0.220 161 S C 1.938 176.585 174.600 0.078 0.000 1.035 161 S CA 1.576 59.812 58.200 0.061 0.000 1.031 161 S CB -0.650 62.583 63.200 0.055 0.000 0.928 161 S HN 0.344 nan 8.310 nan 0.000 0.433 162 V N 2.135 122.106 119.914 0.095 0.000 2.287 162 V HA -0.247 3.871 4.120 -0.003 0.000 0.248 162 V C 2.648 178.872 176.094 0.216 0.000 1.053 162 V CA 1.812 64.209 62.300 0.162 0.000 1.027 162 V CB -1.290 30.627 31.823 0.157 0.000 0.646 162 V HN 0.553 nan 8.190 nan 0.000 0.447 163 A N -0.068 122.827 122.820 0.126 0.000 1.902 163 A HA -0.136 4.183 4.320 -0.003 0.000 0.217 163 A C 2.427 180.086 177.584 0.124 0.000 1.181 163 A CA 2.207 54.312 52.037 0.113 0.000 0.623 163 A CB -0.836 18.188 19.000 0.039 0.000 0.818 163 A HN 0.591 nan 8.150 nan 0.000 0.443 164 A N -0.382 122.492 122.820 0.090 0.000 1.933 164 A HA -0.016 4.302 4.320 -0.003 0.000 0.218 164 A C 2.177 179.794 177.584 0.056 0.000 1.175 164 A CA 1.461 53.540 52.037 0.071 0.000 0.628 164 A CB -0.581 18.458 19.000 0.065 0.000 0.814 164 A HN 0.476 nan 8.150 nan 0.000 0.444 165 L N -2.356 118.898 121.223 0.052 0.000 2.017 165 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 165 L C 2.550 179.375 176.870 -0.075 0.000 1.073 165 L CA 1.569 56.392 54.840 -0.028 0.000 0.745 165 L CB -0.690 41.335 42.059 -0.056 0.000 0.894 165 L HN 0.450 nan 8.230 nan 0.000 0.432 166 Y N -0.305 119.985 120.300 -0.017 0.000 2.274 166 Y HA -0.241 4.308 4.550 -0.003 0.000 0.290 166 Y C 2.519 178.403 175.900 -0.027 0.000 1.145 166 Y CA 1.587 59.675 58.100 -0.020 0.000 1.203 166 Y CB -0.315 38.143 38.460 -0.003 0.000 0.984 166 Y HN 0.287 nan 8.280 nan 0.000 0.533 167 N N -0.254 118.515 118.700 0.115 0.000 2.515 167 N HA -0.068 4.670 4.740 -0.003 0.000 0.185 167 N C -0.264 175.242 175.510 -0.007 0.000 1.109 167 N CA 0.288 53.372 53.050 0.057 0.000 0.903 167 N CB 0.114 38.639 38.487 0.062 0.000 0.969 167 N HN 0.122 nan 8.380 nan 0.000 0.450 168 T N 1.738 116.265 114.554 -0.045 0.000 2.870 168 T HA 0.105 4.453 4.350 -0.003 0.000 0.300 168 T C -0.031 174.564 174.700 -0.174 0.000 0.989 168 T CA 0.233 62.272 62.100 -0.102 0.000 1.139 168 T CB 1.050 69.843 68.868 -0.124 0.000 0.920 168 T HN 0.017 nan 8.240 nan 0.000 0.537 169 K N 2.388 122.648 120.400 -0.233 0.000 2.183 169 K HA 0.515 4.833 4.320 -0.003 0.000 0.274 169 K C -0.599 175.645 176.600 -0.594 0.000 1.009 169 K CA -0.466 55.584 56.287 -0.396 0.000 0.888 169 K CB 1.218 33.442 32.500 -0.460 0.000 1.078 169 K HN 0.315 nan 8.250 nan 0.000 0.459 170 V N 4.284 123.866 119.914 -0.553 0.000 2.472 170 V HA 0.351 4.469 4.120 -0.003 0.000 0.290 170 V C -0.545 175.239 176.094 -0.517 0.000 1.037 170 V CA -0.804 61.152 62.300 -0.573 0.000 0.908 170 V CB 0.518 32.071 31.823 -0.451 0.000 0.985 170 V HN 0.575 nan 8.190 nan 0.000 0.454 171 Y N 1.485 121.724 120.300 -0.101 0.000 2.519 171 Y HA 0.619 5.167 4.550 -0.003 0.000 0.324 171 Y C 0.841 176.829 175.900 0.148 0.000 1.214 171 Y CA -0.661 57.464 58.100 0.042 0.000 1.260 171 Y CB 0.742 39.244 38.460 0.070 0.000 1.311 171 Y HN 0.615 nan 8.280 nan 0.000 0.505 172 K N 0.361 120.947 120.400 0.309 0.000 2.326 172 K HA 0.522 4.841 4.320 -0.003 0.000 0.275 172 K C -0.927 175.809 176.600 0.226 0.000 1.018 172 K CA -0.445 55.971 56.287 0.215 0.000 0.962 172 K CB -0.077 32.511 32.500 0.146 0.000 0.953 172 K HN 0.501 nan 8.250 nan 0.000 0.475 173 V N 1.831 121.850 119.914 0.174 0.000 2.328 173 V HA 0.549 4.667 4.120 -0.003 0.000 0.278 173 V C 0.523 176.648 176.094 0.053 0.000 1.021 173 V CA -0.667 61.698 62.300 0.108 0.000 0.838 173 V CB 0.694 32.554 31.823 0.063 0.000 0.999 173 V HN 0.990 nan 8.190 nan 0.000 0.447 174 E N 3.053 123.276 120.200 0.037 0.000 2.152 174 E HA 0.648 4.996 4.350 -0.003 0.000 0.285 174 E C 0.053 176.651 176.600 -0.003 0.000 1.043 174 E CA 0.213 56.624 56.400 0.019 0.000 0.839 174 E CB 1.173 30.885 29.700 0.020 0.000 1.069 174 E HN 1.025 nan 8.360 nan 0.000 0.399 181 S N 0.281 115.962 115.700 -0.031 0.000 2.536 181 S HA 0.822 5.290 4.470 -0.003 0.000 0.287 181 S C -0.685 173.925 174.600 0.016 0.000 1.101 181 S CA -0.285 57.909 58.200 -0.010 0.000 0.950 181 S CB 1.737 64.935 63.200 -0.003 0.000 1.056 181 S HN 1.529 nan 8.310 nan 0.000 0.481 182 V N 3.376 123.315 119.914 0.041 0.000 2.394 182 V HA 0.417 4.535 4.120 -0.003 0.000 0.282 182 V C 0.331 176.460 176.094 0.058 0.000 1.031 182 V CA -0.980 61.384 62.300 0.106 0.000 0.881 182 V CB 1.206 33.135 31.823 0.176 0.000 0.982 182 V HN 0.917 nan 8.190 nan 0.000 0.451 183 N N 4.229 122.978 118.700 0.082 0.000 2.558 183 N HA 0.209 4.947 4.740 -0.003 0.000 0.233 183 N C 0.659 176.166 175.510 -0.006 0.000 1.038 183 N CA -0.466 52.606 53.050 0.036 0.000 0.934 183 N CB 0.573 39.095 38.487 0.058 0.000 1.175 183 N HN 0.597 nan 8.380 nan 0.000 0.512 184 K N 1.620 121.915 120.400 -0.175 0.000 2.551 184 K HA -0.020 4.298 4.320 -0.003 0.000 0.192 184 K C 0.150 176.558 176.600 -0.320 0.000 1.027 184 K CA 0.383 56.334 56.287 -0.560 0.000 1.059 184 K CB 0.049 32.185 32.500 -0.606 0.000 0.831 184 K HN 0.603 nan 8.250 nan 0.000 0.508 185 N N -0.598 118.074 118.700 -0.046 0.000 2.235 185 N HA 0.008 4.746 4.740 -0.003 0.000 0.231 185 N C -0.507 175.072 175.510 0.116 0.000 1.177 185 N CA -0.045 53.036 53.050 0.051 0.000 0.874 185 N CB 0.348 38.842 38.487 0.013 0.000 1.097 185 N HN 0.027 nan 8.380 nan 0.000 0.518 186 E N 0.434 120.739 120.200 0.175 0.000 2.207 186 E HA 0.499 4.847 4.350 -0.003 0.000 0.250 186 E C -0.945 175.789 176.600 0.224 0.000 0.890 186 E CA -0.866 55.631 56.400 0.161 0.000 0.749 186 E CB 0.898 30.665 29.700 0.111 0.000 1.193 186 E HN 0.165 nan 8.360 nan 0.000 0.423 187 V N 3.512 123.505 119.914 0.132 0.000 2.470 187 V HA 0.059 4.177 4.120 -0.003 0.000 0.276 187 V C 1.305 177.377 176.094 -0.036 0.000 1.040 187 V CA 0.071 62.350 62.300 -0.035 0.000 1.008 187 V CB 1.116 32.880 31.823 -0.098 0.000 0.990 187 V HN 0.757 nan 8.190 nan 0.000 0.477 188 V N 4.350 124.227 119.914 -0.062 0.000 2.795 188 V HA 0.446 4.564 4.120 -0.003 0.000 0.243 188 V C 1.117 177.179 176.094 -0.053 0.000 1.069 188 V CA 1.654 63.941 62.300 -0.021 0.000 1.089 188 V CB 0.478 32.321 31.823 0.034 0.000 0.756 188 V HN 1.019 nan 8.190 nan 0.000 0.471 189 G N -0.962 107.770 108.800 -0.113 0.000 2.435 189 G HA2 0.363 4.322 3.960 -0.003 0.000 0.296 189 G HA3 0.363 4.322 3.960 -0.003 0.000 0.296 189 G C -1.518 173.285 174.900 -0.163 0.000 1.240 189 G CA -0.619 44.416 45.100 -0.109 0.000 0.872 189 G HN 0.012 nan 8.290 nan 0.000 0.480 190 K N -0.749 119.565 120.400 -0.143 0.000 2.346 190 K HA 0.633 4.951 4.320 -0.003 0.000 0.238 190 K C -1.001 175.481 176.600 -0.196 0.000 1.039 190 K CA -0.946 55.240 56.287 -0.168 0.000 0.861 190 K CB 2.045 34.474 32.500 -0.119 0.000 1.278 190 K HN 0.189 nan 8.250 nan 0.000 0.460 191 L N 2.958 124.044 121.223 -0.227 0.000 2.456 191 L HA 0.117 4.455 4.340 -0.003 0.000 0.272 191 L C -1.907 174.834 176.870 -0.216 0.000 1.189 191 L CA -1.579 53.119 54.840 -0.237 0.000 0.846 191 L CB -0.253 41.652 42.059 -0.257 0.000 1.111 191 L HN 0.404 nan 8.230 nan 0.000 0.475 192 P HA 0.108 nan 4.420 nan 0.000 0.249 192 P C -0.826 176.356 177.300 -0.198 0.000 1.737 192 P CA 0.045 63.057 63.100 -0.148 0.000 1.128 192 P CB -0.224 31.418 31.700 -0.095 0.000 1.942 193 L N 2.972 124.036 121.223 -0.265 0.000 2.282 193 L HA 0.309 4.647 4.340 -0.003 0.000 0.288 193 L C 1.617 178.334 176.870 -0.256 0.000 1.033 193 L CA -0.560 54.078 54.840 -0.337 0.000 0.807 193 L CB 0.915 42.575 42.059 -0.665 0.000 1.209 193 L HN 0.042 nan 8.230 nan 0.000 0.423 194 N N 1.915 120.394 118.700 -0.369 0.000 2.251 194 N HA -0.004 4.734 4.740 -0.003 0.000 0.181 194 N C -0.788 174.507 175.510 -0.357 0.000 1.019 194 N CA 0.967 53.713 53.050 -0.506 0.000 0.862 194 N CB 0.296 38.208 38.487 -0.958 0.000 0.992 194 N HN 0.551 nan 8.380 nan 0.000 0.429 195 Y N -2.832 117.552 120.300 0.140 0.000 2.732 195 Y HA 0.479 5.027 4.550 -0.003 0.000 0.342 195 Y C -2.955 173.102 175.900 0.261 0.000 1.203 195 Y CA -2.520 55.697 58.100 0.195 0.000 1.092 195 Y CB -0.037 38.485 38.460 0.103 0.000 1.345 195 Y HN -0.206 nan 8.280 nan 0.000 0.458 196 P HA 0.428 nan 4.420 nan 0.000 0.275 196 P C -0.945 176.516 177.300 0.269 0.000 1.266 196 P CA -0.250 63.040 63.100 0.316 0.000 0.793 196 P CB 2.046 33.781 31.700 0.059 0.000 1.074 197 V N -0.067 119.961 119.914 0.190 0.000 2.888 197 V HA 0.382 4.500 4.120 -0.003 0.000 0.309 197 V C -0.144 176.011 176.094 0.101 0.000 1.114 197 V CA -0.716 61.670 62.300 0.144 0.000 0.940 197 V CB 2.452 34.370 31.823 0.159 0.000 1.021 197 V HN 0.505 nan 8.190 nan 0.000 0.426 198 V N 1.172 121.148 119.914 0.103 0.000 2.823 198 V HA 0.825 4.943 4.120 -0.003 0.000 0.312 198 V C -0.353 175.821 176.094 0.133 0.000 1.072 198 V CA -0.446 61.910 62.300 0.093 0.000 0.937 198 V CB 2.032 33.889 31.823 0.057 0.000 1.013 198 V HN 0.779 nan 8.190 nan 0.000 0.430 199 T N 4.803 119.427 114.554 0.117 0.000 2.779 199 T HA 0.748 5.096 4.350 -0.003 0.000 0.280 199 T C -0.622 174.205 174.700 0.211 0.000 0.987 199 T CA 0.029 62.211 62.100 0.137 0.000 0.966 199 T CB 1.105 70.021 68.868 0.080 0.000 0.933 199 T HN 0.585 nan 8.240 nan 0.000 0.442 200 I N 2.623 123.367 120.570 0.291 0.000 2.389 200 I HA 0.318 4.487 4.170 -0.003 0.000 0.288 200 I C 0.180 176.476 176.117 0.299 0.000 0.999 200 I CA -0.075 61.443 61.300 0.364 0.000 1.129 200 I CB 1.845 40.094 38.000 0.414 0.000 1.288 200 I HN 0.497 nan 8.210 nan 0.000 0.444 201 S N 5.088 120.912 115.700 0.208 0.000 2.457 201 S HA 0.605 5.073 4.470 -0.003 0.000 0.289 201 S C -0.349 174.307 174.600 0.093 0.000 1.163 201 S CA -0.603 57.670 58.200 0.121 0.000 1.078 201 S CB 1.231 64.466 63.200 0.058 0.000 0.987 201 S HN 0.284 nan 8.310 nan 0.000 0.482 202 V N 3.019 123.012 119.914 0.131 0.000 2.409 202 V HA 0.674 4.792 4.120 -0.003 0.000 0.291 202 V C 0.202 176.339 176.094 0.072 0.000 1.020 202 V CA -0.787 61.572 62.300 0.100 0.000 0.848 202 V CB 1.245 33.167 31.823 0.165 0.000 0.990 202 V HN 0.953 nan 8.190 nan 0.000 0.430 203 A N 4.410 127.253 122.820 0.039 0.000 2.301 203 A HA 0.736 5.054 4.320 -0.003 0.000 0.312 203 A C -0.146 177.476 177.584 0.064 0.000 1.182 203 A CA -0.640 51.427 52.037 0.050 0.000 0.826 203 A CB 0.802 19.833 19.000 0.052 0.000 1.134 203 A HN 0.864 nan 8.150 nan 0.000 0.501 204 K N 2.039 122.483 120.400 0.073 0.000 2.253 204 K HA 0.535 4.853 4.320 -0.003 0.000 0.277 204 K C -1.504 175.167 176.600 0.119 0.000 1.053 204 K CA -0.115 56.223 56.287 0.085 0.000 0.892 204 K CB 0.979 33.517 32.500 0.062 0.000 1.102 204 K HN 0.329 nan 8.250 nan 0.000 0.469 205 V N 5.158 125.184 119.914 0.188 0.000 2.443 205 V HA 0.215 4.333 4.120 -0.003 0.000 0.293 205 V C 0.220 176.489 176.094 0.292 0.000 1.021 205 V CA -0.501 61.952 62.300 0.256 0.000 0.848 205 V CB 0.793 32.872 31.823 0.427 0.000 0.998 205 V HN 1.172 nan 8.190 nan 0.000 0.424 206 D N 3.503 124.013 120.400 0.183 0.000 3.771 206 D HA -0.295 4.343 4.640 -0.003 0.000 0.145 206 D C 1.336 177.657 176.300 0.036 0.000 0.892 206 D CA 2.329 56.410 54.000 0.136 0.000 1.080 206 D CB -0.167 40.782 40.800 0.247 0.000 0.498 206 D HN 0.808 nan 8.370 nan 0.000 0.499 207 K N -0.126 120.197 120.400 -0.129 0.000 2.437 207 K HA 0.209 4.527 4.320 -0.003 0.000 0.205 207 K C -0.369 175.942 176.600 -0.481 0.000 1.026 207 K CA -0.134 55.954 56.287 -0.330 0.000 1.153 207 K CB 0.138 32.395 32.500 -0.405 0.000 0.863 207 K HN 0.365 nan 8.250 nan 0.000 0.502 208 Y N 0.875 121.218 120.300 0.071 0.000 2.446 208 Y HA 0.454 5.002 4.550 -0.003 0.000 0.338 208 Y C -0.214 175.673 175.900 -0.021 0.000 1.055 208 Y CA -1.305 56.807 58.100 0.019 0.000 1.101 208 Y CB 1.608 40.085 38.460 0.029 0.000 1.221 208 Y HN -0.149 nan 8.280 nan 0.000 0.460 209 L N 3.001 124.276 121.223 0.086 0.000 2.322 209 L HA 0.726 5.064 4.340 -0.003 0.000 0.281 209 L C -1.002 175.828 176.870 -0.067 0.000 1.014 209 L CA -0.938 53.914 54.840 0.020 0.000 0.815 209 L CB 1.615 43.687 42.059 0.022 0.000 1.247 209 L HN 0.355 nan 8.230 nan 0.000 0.421 210 V N 3.697 123.559 119.914 -0.087 0.000 2.638 210 V HA 0.379 4.497 4.120 -0.003 0.000 0.306 210 V C -0.175 175.853 176.094 -0.110 0.000 1.052 210 V CA -0.633 61.563 62.300 -0.173 0.000 0.885 210 V CB 2.766 34.425 31.823 -0.274 0.000 0.999 210 V HN 0.396 nan 8.190 nan 0.000 0.424 211 V N 4.096 123.928 119.914 -0.138 0.000 2.546 211 V HA 0.319 4.437 4.120 -0.003 0.000 0.284 211 V C 0.357 176.270 176.094 -0.302 0.000 1.050 211 V CA 0.040 62.236 62.300 -0.172 0.000 0.981 211 V CB 1.201 32.936 31.823 -0.147 0.000 0.990 211 V HN 1.140 nan 8.190 nan 0.000 0.474 212 D N 3.943 124.114 120.400 -0.382 0.000 3.082 212 D HA -0.119 4.519 4.640 -0.003 0.000 0.234 212 D C -2.337 173.840 176.300 -0.206 0.000 1.159 212 D CA -0.069 53.663 54.000 -0.447 0.000 0.875 212 D CB -0.052 40.160 40.800 -0.979 0.000 0.946 212 D HN 0.394 nan 8.370 nan 0.000 0.411 213 P HA 0.140 nan 4.420 nan 0.000 0.271 213 P C 0.059 177.361 177.300 0.003 0.000 1.220 213 P CA -0.158 62.930 63.100 -0.019 0.000 0.768 213 P CB 0.774 32.487 31.700 0.021 0.000 0.848 214 D N 2.933 123.348 120.400 0.025 0.000 2.398 214 D HA -0.012 4.626 4.640 -0.003 0.000 0.264 214 D C 1.336 177.675 176.300 0.065 0.000 1.263 214 D CA -0.504 53.520 54.000 0.039 0.000 1.037 214 D CB -0.161 40.662 40.800 0.037 0.000 1.101 214 D HN 0.055 nan 8.370 nan 0.000 0.551 215 L N -0.016 121.251 121.223 0.073 0.000 1.989 215 L HA -0.156 4.182 4.340 -0.003 0.000 0.211 215 L C 1.632 178.537 176.870 0.059 0.000 1.071 215 L CA 2.021 56.913 54.840 0.087 0.000 0.749 215 L CB -0.989 41.120 42.059 0.084 0.000 0.890 215 L HN 0.376 nan 8.230 nan 0.000 0.431 216 D N -0.604 119.822 120.400 0.042 0.000 2.117 216 D HA -0.191 4.447 4.640 -0.003 0.000 0.197 216 D C 2.146 178.468 176.300 0.036 0.000 0.987 216 D CA 1.354 55.369 54.000 0.025 0.000 0.829 216 D CB 0.016 40.822 40.800 0.009 0.000 0.961 216 D HN 0.484 nan 8.370 nan 0.000 0.460 217 E N 0.525 120.764 120.200 0.065 0.000 2.077 217 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 217 E C 2.013 178.666 176.600 0.089 0.000 0.989 217 E CA 0.711 57.174 56.400 0.105 0.000 0.800 217 E CB 0.002 29.795 29.700 0.154 0.000 0.746 217 E HN 0.371 nan 8.360 nan 0.000 0.452 218 E N 0.230 120.475 120.200 0.075 0.000 2.153 218 E HA -0.149 4.200 4.350 -0.003 0.000 0.194 218 E C 2.158 178.790 176.600 0.053 0.000 0.988 218 E CA 1.261 57.704 56.400 0.071 0.000 0.811 218 E CB 0.020 29.774 29.700 0.090 0.000 0.746 218 E HN 0.205 nan 8.360 nan 0.000 0.466 219 S N 0.700 116.423 115.700 0.039 0.000 2.453 219 S HA -0.079 4.389 4.470 -0.003 0.000 0.231 219 S C 1.979 176.590 174.600 0.018 0.000 1.005 219 S CA 0.684 58.895 58.200 0.019 0.000 0.949 219 S CB -0.441 62.762 63.200 0.005 0.000 0.774 219 S HN 0.426 nan 8.310 nan 0.000 0.510 220 I N -0.812 119.774 120.570 0.027 0.000 4.070 220 I HA 0.373 4.541 4.170 -0.003 0.000 0.328 220 I C 0.880 177.027 176.117 0.049 0.000 1.298 220 I CA -0.740 60.575 61.300 0.024 0.000 1.173 220 I CB -0.195 37.805 38.000 0.001 0.000 1.051 220 I HN 0.241 nan 8.210 nan 0.000 0.409 221 M N 0.797 120.437 119.600 0.066 0.000 2.245 221 M HA 0.218 4.696 4.480 -0.003 0.000 0.330 221 M C 0.065 176.399 176.300 0.058 0.000 1.098 221 M CA 0.400 55.749 55.300 0.081 0.000 1.172 221 M CB 0.653 33.303 32.600 0.082 0.000 1.467 221 M HN -0.098 nan 8.290 nan 0.000 0.454 222 D N 1.947 122.383 120.400 0.059 0.000 2.103 222 D HA 0.237 4.875 4.640 -0.003 0.000 0.199 222 D C 0.406 176.726 176.300 0.033 0.000 0.978 222 D CA 1.686 55.711 54.000 0.041 0.000 0.829 222 D CB 0.126 40.951 40.800 0.040 0.000 0.981 222 D HN 0.755 nan 8.370 nan 0.000 0.464 223 A N -0.729 122.114 122.820 0.038 0.000 2.566 223 A HA 0.553 4.871 4.320 -0.003 0.000 0.290 223 A C -1.408 176.195 177.584 0.032 0.000 1.071 223 A CA -0.857 51.197 52.037 0.027 0.000 0.658 223 A CB 1.346 20.356 19.000 0.017 0.000 1.285 223 A HN 0.049 nan 8.150 nan 0.000 0.427 224 K N 0.073 120.485 120.400 0.020 0.000 2.443 224 K HA 0.886 5.204 4.320 -0.003 0.000 0.251 224 K C -1.420 175.171 176.600 -0.016 0.000 0.972 224 K CA -0.659 55.639 56.287 0.019 0.000 0.833 224 K CB 2.317 34.831 32.500 0.024 0.000 1.317 224 K HN 0.907 nan 8.250 nan 0.000 0.441 225 I N 1.052 121.610 120.570 -0.021 0.000 2.533 225 I HA 0.305 4.473 4.170 -0.003 0.000 0.290 225 I C -1.562 174.439 176.117 -0.193 0.000 1.056 225 I CA -0.408 60.803 61.300 -0.148 0.000 1.057 225 I CB 2.324 40.227 38.000 -0.162 0.000 1.240 225 I HN 0.776 nan 8.210 nan 0.000 0.423 226 S N 7.004 122.516 115.700 -0.313 0.000 2.456 226 S HA 0.609 5.077 4.470 -0.003 0.000 0.316 226 S C -0.925 173.452 174.600 -0.371 0.000 1.089 226 S CA -0.334 57.755 58.200 -0.184 0.000 1.101 226 S CB 0.809 63.959 63.200 -0.082 0.000 0.995 226 S HN 0.380 nan 8.310 nan 0.000 0.468 227 F N 1.351 121.287 119.950 -0.023 0.000 2.469 227 F HA 0.505 5.030 4.527 -0.003 0.000 0.332 227 F C 0.790 176.435 175.800 -0.260 0.000 1.103 227 F CA -0.563 57.331 58.000 -0.178 0.000 0.979 227 F CB 1.717 40.615 39.000 -0.169 0.000 1.137 227 F HN 0.340 nan 8.300 nan 0.000 0.463 228 S N 2.430 117.993 115.700 -0.227 0.000 2.454 228 S HA 0.630 5.098 4.470 -0.003 0.000 0.306 228 S C -1.399 172.984 174.600 -0.362 0.000 1.100 228 S CA -0.585 57.512 58.200 -0.171 0.000 1.087 228 S CB 0.621 63.779 63.200 -0.071 0.000 1.019 228 S HN 0.422 nan 8.310 nan 0.000 0.480 229 Y N 0.828 121.161 120.300 0.055 0.000 2.462 229 Y HA 0.448 4.996 4.550 -0.003 0.000 0.346 229 Y C 0.997 176.876 175.900 -0.035 0.000 0.976 229 Y CA -0.985 57.120 58.100 0.008 0.000 1.044 229 Y CB 1.592 40.051 38.460 -0.002 0.000 1.230 229 Y HN 0.628 nan 8.280 nan 0.000 0.455 230 T N -1.287 113.301 114.554 0.058 0.000 2.847 230 T HA 0.264 4.612 4.350 -0.003 0.000 0.279 230 T C -2.174 172.451 174.700 -0.125 0.000 0.984 230 T CA -2.131 59.878 62.100 -0.152 0.000 0.988 230 T CB 1.492 70.103 68.868 -0.428 0.000 1.040 230 T HN 0.301 nan 8.240 nan 0.000 0.528 231 P HA -0.085 nan 4.420 nan 0.000 0.218 231 P C 1.066 178.303 177.300 -0.105 0.000 1.148 231 P CA 0.977 64.008 63.100 -0.115 0.000 0.822 231 P CB -0.093 31.555 31.700 -0.088 0.000 0.784 232 D N -0.867 119.451 120.400 -0.137 0.000 2.352 232 D HA -0.052 4.586 4.640 -0.003 0.000 0.232 232 D C 0.488 176.757 176.300 -0.051 0.000 1.055 232 D CA 0.051 54.000 54.000 -0.085 0.000 0.891 232 D CB -0.507 40.243 40.800 -0.083 0.000 0.897 232 D HN -0.060 nan 8.370 nan 0.000 0.529 233 L N -0.688 120.516 121.223 -0.033 0.000 3.898 233 L HA -0.215 4.124 4.340 -0.003 0.000 0.407 233 L C 0.130 177.081 176.870 0.135 0.000 1.207 233 L CA 0.365 55.220 54.840 0.026 0.000 0.931 233 L CB -2.403 39.605 42.059 -0.085 0.000 2.014 233 L HN 0.226 nan 8.230 nan 0.000 0.858 234 K N 0.160 120.620 120.400 0.099 0.000 2.205 234 K HA 0.553 4.871 4.320 -0.003 0.000 0.279 234 K C 0.442 177.104 176.600 0.104 0.000 1.027 234 K CA -0.628 55.709 56.287 0.085 0.000 0.932 234 K CB 0.648 33.156 32.500 0.013 0.000 1.032 234 K HN 0.241 nan 8.250 nan 0.000 0.466 235 I N 3.909 124.508 120.570 0.048 0.000 2.474 235 I HA 0.027 4.195 4.170 -0.003 0.000 0.287 235 I C 0.606 176.684 176.117 -0.065 0.000 1.048 235 I CA -0.194 61.045 61.300 -0.101 0.000 1.383 235 I CB 1.339 39.307 38.000 -0.054 0.000 1.412 235 I HN 0.441 nan 8.210 nan 0.000 0.531 236 V N 4.119 123.971 119.914 -0.103 0.000 3.443 236 V HA 0.409 4.527 4.120 -0.003 0.000 0.277 236 V C 0.232 176.295 176.094 -0.052 0.000 1.648 236 V CA 0.349 62.620 62.300 -0.048 0.000 1.058 236 V CB 1.073 32.882 31.823 -0.023 0.000 0.877 236 V HN 0.952 nan 8.190 nan 0.000 0.417 237 G N 0.424 109.170 108.800 -0.089 0.000 2.633 237 G HA2 0.589 4.548 3.960 -0.003 0.000 0.299 237 G HA3 0.589 4.548 3.960 -0.003 0.000 0.299 237 G C -1.730 173.090 174.900 -0.134 0.000 1.501 237 G CA -0.402 44.646 45.100 -0.086 0.000 0.887 237 G HN 0.038 nan 8.290 nan 0.000 0.561 238 I N 0.407 120.886 120.570 -0.151 0.000 2.582 238 I HA 0.553 4.721 4.170 -0.003 0.000 0.292 238 I C -0.711 175.271 176.117 -0.225 0.000 1.066 238 I CA -0.861 60.275 61.300 -0.274 0.000 1.053 238 I CB 2.681 40.507 38.000 -0.292 0.000 1.241 238 I HN 0.456 nan 8.210 nan 0.000 0.421 239 Q N 5.789 125.428 119.800 -0.268 0.000 2.295 239 Q HA 0.305 4.643 4.340 -0.003 0.000 0.259 239 Q C -1.116 174.774 176.000 -0.184 0.000 0.966 239 Q CA -0.639 55.059 55.803 -0.176 0.000 0.763 239 Q CB 1.715 30.384 28.738 -0.115 0.000 1.283 239 Q HN 0.513 nan 8.270 nan 0.000 0.445 240 K N 1.867 122.178 120.400 -0.148 0.000 2.202 240 K HA 0.593 4.911 4.320 -0.003 0.000 0.264 240 K C -0.988 175.574 176.600 -0.063 0.000 1.010 240 K CA -0.049 56.175 56.287 -0.106 0.000 0.940 240 K CB 1.016 33.469 32.500 -0.077 0.000 0.983 240 K HN 0.569 nan 8.250 nan 0.000 0.475 241 S N 0.759 116.435 115.700 -0.040 0.000 2.533 241 S HA 0.705 5.173 4.470 -0.003 0.000 0.271 241 S C -1.393 173.205 174.600 -0.003 0.000 1.143 241 S CA 0.280 58.469 58.200 -0.019 0.000 0.891 241 S CB 1.438 64.629 63.200 -0.014 0.000 1.105 241 S HN 1.116 nan 8.310 nan 0.000 0.468 242 G N 2.798 111.600 108.800 0.003 0.000 2.484 242 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.685 242 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.685 242 G C -0.347 174.556 174.900 0.006 0.000 1.294 242 G CA -0.434 44.672 45.100 0.010 0.000 0.879 242 G HN 0.697 nan 8.290 nan 0.000 0.646 243 K N -0.084 120.320 120.400 0.008 0.000 2.486 243 K HA 0.213 4.531 4.320 -0.003 0.000 0.194 243 K C 1.601 178.205 176.600 0.006 0.000 1.033 243 K CA 0.829 57.118 56.287 0.005 0.000 1.004 243 K CB 0.272 32.774 32.500 0.004 0.000 0.798 243 K HN 0.766 nan 8.250 nan 0.000 0.495 244 G N 0.337 109.142 108.800 0.010 0.000 2.653 244 G HA2 0.353 4.311 3.960 -0.003 0.000 0.309 244 G HA3 0.353 4.311 3.960 -0.003 0.000 0.309 244 G C -0.499 174.407 174.900 0.009 0.000 1.280 244 G CA -0.585 44.521 45.100 0.011 0.000 1.032 244 G HN 0.157 nan 8.290 nan 0.000 0.504 245 S N -1.653 114.053 115.700 0.010 0.000 2.786 245 S HA 0.842 5.310 4.470 -0.003 0.000 0.307 245 S C -0.411 174.197 174.600 0.014 0.000 1.121 245 S CA -0.726 57.479 58.200 0.009 0.000 0.975 245 S CB 1.895 65.099 63.200 0.006 0.000 1.220 245 S HN 0.639 nan 8.310 nan 0.000 0.550 246 M N 1.900 121.508 119.600 0.014 0.000 2.365 246 M HA 0.363 4.841 4.480 -0.003 0.000 0.287 246 M C -0.678 175.633 176.300 0.019 0.000 1.154 246 M CA -0.372 54.940 55.300 0.020 0.000 0.941 246 M CB 2.420 35.036 32.600 0.027 0.000 1.704 246 M HN 1.077 nan 8.290 nan 0.000 0.479 247 S N 2.782 118.493 115.700 0.017 0.000 2.614 247 S HA 0.404 4.872 4.470 -0.003 0.000 0.265 247 S C 1.054 175.668 174.600 0.023 0.000 1.303 247 S CA -0.749 57.460 58.200 0.014 0.000 1.000 247 S CB 0.715 63.918 63.200 0.006 0.000 0.935 247 S HN 0.791 nan 8.310 nan 0.000 0.551 248 L N 0.820 122.054 121.223 0.019 0.000 1.990 248 L HA -0.242 4.097 4.340 -0.003 0.000 0.213 248 L C 3.049 179.936 176.870 0.028 0.000 1.072 248 L CA 1.905 56.759 54.840 0.024 0.000 0.755 248 L CB -0.880 41.189 42.059 0.017 0.000 0.889 248 L HN 0.769 nan 8.230 nan 0.000 0.432 249 Q N -0.418 119.393 119.800 0.017 0.000 2.124 249 Q HA -0.205 4.133 4.340 -0.003 0.000 0.202 249 Q C 1.895 177.908 176.000 0.020 0.000 0.977 249 Q CA 1.410 57.221 55.803 0.014 0.000 0.850 249 Q CB -0.182 28.557 28.738 0.003 0.000 0.901 249 Q HN 0.496 nan 8.270 nan 0.000 0.429 250 D N 0.800 121.215 120.400 0.024 0.000 2.104 250 D HA -0.159 4.479 4.640 -0.003 0.000 0.194 250 D C 1.851 178.192 176.300 0.068 0.000 0.994 250 D CA 1.108 55.129 54.000 0.036 0.000 0.830 250 D CB -0.138 40.683 40.800 0.034 0.000 0.959 250 D HN 0.266 nan 8.370 nan 0.000 0.452 251 I N 0.827 121.449 120.570 0.086 0.000 2.252 251 I HA -0.214 3.954 4.170 -0.003 0.000 0.245 251 I C 2.231 178.430 176.117 0.136 0.000 1.102 251 I CA 0.852 62.245 61.300 0.155 0.000 1.385 251 I CB -0.139 37.945 38.000 0.141 0.000 1.064 251 I HN -0.083 nan 8.210 nan 0.000 0.414 252 D N 0.920 121.362 120.400 0.070 0.000 2.092 252 D HA -0.243 4.395 4.640 -0.003 0.000 0.193 252 D C 2.166 178.462 176.300 -0.007 0.000 0.994 252 D CA 1.757 55.774 54.000 0.028 0.000 0.828 252 D CB -0.047 40.764 40.800 0.018 0.000 0.963 252 D HN 0.350 nan 8.370 nan 0.000 0.450 253 Q N -0.280 119.521 119.800 0.002 0.000 2.124 253 Q HA -0.070 4.268 4.340 -0.003 0.000 0.202 253 Q C 2.245 178.229 176.000 -0.027 0.000 0.977 253 Q CA 1.388 57.182 55.803 -0.015 0.000 0.850 253 Q CB -0.145 28.591 28.738 -0.003 0.000 0.901 253 Q HN 0.323 nan 8.270 nan 0.000 0.429 254 A N 1.403 124.234 122.820 0.019 0.000 1.908 254 A HA -0.284 4.034 4.320 -0.003 0.000 0.218 254 A C 1.941 179.427 177.584 -0.162 0.000 1.181 254 A CA 1.982 54.052 52.037 0.055 0.000 0.627 254 A CB -0.585 18.564 19.000 0.250 0.000 0.818 254 A HN 0.470 nan 8.150 nan 0.000 0.445 255 E N 0.485 120.428 120.200 -0.427 0.000 2.107 255 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 255 E C 1.598 177.967 176.600 -0.384 0.000 0.982 255 E CA 1.605 57.453 56.400 -0.920 0.000 0.809 255 E CB -0.500 28.590 29.700 -1.017 0.000 0.756 255 E HN 0.495 nan 8.360 nan 0.000 0.459 256 N N 0.230 118.803 118.700 -0.212 0.000 2.036 256 N HA -0.144 4.594 4.740 -0.003 0.000 0.195 256 N C 1.745 177.177 175.510 -0.131 0.000 1.037 256 N CA 2.347 55.314 53.050 -0.139 0.000 0.855 256 N CB -0.919 37.516 38.487 -0.087 0.000 1.033 256 N HN 0.343 nan 8.380 nan 0.000 0.423 257 T N 1.245 115.737 114.554 -0.103 0.000 2.708 257 T HA -0.074 4.274 4.350 -0.003 0.000 0.266 257 T C 1.996 176.660 174.700 -0.060 0.000 1.037 257 T CA 1.520 63.581 62.100 -0.065 0.000 1.146 257 T CB -0.485 68.365 68.868 -0.031 0.000 0.865 257 T HN 0.364 nan 8.240 nan 0.000 0.435 258 A N 1.721 124.501 122.820 -0.067 0.000 1.883 258 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 258 A C 2.308 179.830 177.584 -0.104 0.000 1.186 258 A CA 2.117 54.171 52.037 0.029 0.000 0.624 258 A CB -0.664 18.393 19.000 0.096 0.000 0.822 258 A HN 0.446 nan 8.150 nan 0.000 0.444 259 R N 0.116 120.436 120.500 -0.300 0.000 2.081 259 R HA -0.130 4.208 4.340 -0.003 0.000 0.235 259 R C 2.450 178.515 176.300 -0.392 0.000 1.131 259 R CA 1.998 57.704 56.100 -0.658 0.000 0.960 259 R CB -0.298 29.700 30.300 -0.505 0.000 0.856 259 R HN 0.655 nan 8.270 nan 0.000 0.436 260 S N -1.210 114.360 115.700 -0.217 0.000 2.428 260 S HA -0.062 4.406 4.470 -0.003 0.000 0.230 260 S C 1.734 176.270 174.600 -0.107 0.000 1.014 260 S CA 1.359 59.471 58.200 -0.146 0.000 0.957 260 S CB -0.115 63.026 63.200 -0.098 0.000 0.784 260 S HN 0.321 nan 8.310 nan 0.000 0.499 261 T N 2.500 117.010 114.554 -0.073 0.000 2.857 261 T HA 0.175 4.523 4.350 -0.003 0.000 0.266 261 T C 2.224 176.896 174.700 -0.047 0.000 1.048 261 T CA 1.144 63.246 62.100 0.004 0.000 1.139 261 T CB -0.773 68.172 68.868 0.129 0.000 0.874 261 T HN 0.622 nan 8.240 nan 0.000 0.455 262 A N 1.318 124.063 122.820 -0.125 0.000 1.948 262 A HA -0.116 4.202 4.320 -0.003 0.000 0.220 262 A C 2.549 180.048 177.584 -0.142 0.000 1.177 262 A CA 1.682 53.628 52.037 -0.153 0.000 0.636 262 A CB -1.126 17.651 19.000 -0.371 0.000 0.815 262 A HN 0.381 nan 8.150 nan 0.000 0.449 263 V N -0.050 119.772 119.914 -0.154 0.000 2.295 263 V HA -0.309 3.809 4.120 -0.003 0.000 0.246 263 V C 2.417 178.457 176.094 -0.090 0.000 1.049 263 V CA 2.468 64.698 62.300 -0.117 0.000 1.024 263 V CB -0.819 30.938 31.823 -0.110 0.000 0.648 263 V HN 0.569 nan 8.190 nan 0.000 0.447 264 K N -0.165 120.186 120.400 -0.081 0.000 2.026 264 K HA -0.155 4.163 4.320 -0.003 0.000 0.208 264 K C 2.108 178.653 176.600 -0.092 0.000 1.048 264 K CA 1.423 57.669 56.287 -0.068 0.000 0.929 264 K CB -0.425 32.050 32.500 -0.042 0.000 0.713 264 K HN 0.253 nan 8.250 nan 0.000 0.439 265 L N 1.282 122.423 121.223 -0.136 0.000 2.093 265 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 265 L C 1.839 178.633 176.870 -0.127 0.000 1.085 265 L CA 1.402 56.121 54.840 -0.202 0.000 0.755 265 L CB -0.248 41.598 42.059 -0.355 0.000 0.904 265 L HN 0.138 nan 8.230 nan 0.000 0.435 266 L N -0.793 120.372 121.223 -0.096 0.000 2.046 266 L HA -0.231 4.107 4.340 -0.003 0.000 0.208 266 L C 2.505 179.336 176.870 -0.065 0.000 1.077 266 L CA 1.493 56.292 54.840 -0.068 0.000 0.747 266 L CB -0.536 41.488 42.059 -0.058 0.000 0.896 266 L HN 0.327 nan 8.230 nan 0.000 0.432 267 E N -0.259 119.901 120.200 -0.067 0.000 2.049 267 E HA -0.300 4.048 4.350 -0.003 0.000 0.198 267 E C 2.124 178.686 176.600 -0.063 0.000 1.007 267 E CA 1.542 57.904 56.400 -0.063 0.000 0.809 267 E CB -0.108 29.556 29.700 -0.060 0.000 0.749 267 E HN 0.463 nan 8.360 nan 0.000 0.450 268 E N 0.387 120.553 120.200 -0.056 0.000 2.077 268 E HA -0.195 4.154 4.350 -0.003 0.000 0.193 268 E C 2.175 178.801 176.600 0.044 0.000 0.989 268 E CA 0.491 56.872 56.400 -0.031 0.000 0.800 268 E CB 0.004 29.697 29.700 -0.011 0.000 0.746 268 E HN 0.062 nan 8.360 nan 0.000 0.452 269 L N 1.686 122.924 121.223 0.024 0.000 2.012 269 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 269 L C 1.917 178.783 176.870 -0.006 0.000 1.073 269 L CA 1.914 56.776 54.840 0.037 0.000 0.748 269 L CB -0.262 41.776 42.059 -0.035 0.000 0.891 269 L HN -0.058 nan 8.230 nan 0.000 0.431 270 K N -0.611 119.751 120.400 -0.064 0.000 2.057 270 K HA -0.199 4.119 4.320 -0.003 0.000 0.207 270 K C 2.172 178.718 176.600 -0.089 0.000 1.049 270 K CA 1.614 57.840 56.287 -0.102 0.000 0.931 270 K CB -0.170 32.273 32.500 -0.094 0.000 0.714 270 K HN 0.294 nan 8.250 nan 0.000 0.440 271 K N 0.070 120.410 120.400 -0.101 0.000 2.044 271 K HA -0.201 4.117 4.320 -0.003 0.000 0.210 271 K C 1.986 178.489 176.600 -0.162 0.000 1.049 271 K CA 1.796 57.992 56.287 -0.153 0.000 0.927 271 K CB -0.198 32.168 32.500 -0.223 0.000 0.713 271 K HN 0.299 nan 8.250 nan 0.000 0.443 272 H N -0.106 118.929 119.070 -0.059 0.000 2.421 272 H HA -0.030 4.524 4.556 -0.003 0.000 0.298 272 H C 1.584 176.882 175.328 -0.050 0.000 1.087 272 H CA 1.125 57.145 56.048 -0.046 0.000 1.330 272 H CB 0.120 29.855 29.762 -0.044 0.000 1.388 272 H HN 0.068 nan 8.280 nan 0.000 0.526 273 L N -0.763 120.476 121.223 0.026 0.000 2.558 273 L HA 0.166 4.504 4.340 -0.003 0.000 0.225 273 L C 1.087 177.932 176.870 -0.043 0.000 1.128 273 L CA 0.350 55.166 54.840 -0.039 0.000 0.868 273 L CB 0.109 42.053 42.059 -0.192 0.000 1.006 273 L HN 0.462 nan 8.230 nan 0.000 0.454 274 G N 1.449 110.224 108.800 -0.041 0.000 2.272 274 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.280 274 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.280 274 G C 0.417 175.287 174.900 -0.049 0.000 1.067 274 G CA 0.253 45.331 45.100 -0.037 0.000 0.902 274 G HN 0.296 nan 8.290 nan 0.000 0.500 275 I N 0.000 120.522 120.570 -0.079 0.000 2.984 275 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 275 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 275 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494