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_S 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 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 S N 2.832 118.532 115.700 0.000 0.000 2.442 2 S HA 0.937 5.407 4.470 0.000 0.000 0.297 2 S C -0.834 173.765 174.600 -0.001 0.000 1.131 2 S CA 0.021 58.220 58.200 -0.000 0.000 1.092 2 S CB 0.798 63.998 63.200 0.000 0.000 0.998 2 S HN 0.800 nan 8.310 nan 0.000 0.478 3 S N 2.979 118.678 115.700 -0.002 0.000 2.569 3 S HA 0.522 4.992 4.470 0.000 0.000 0.280 3 S C -0.594 174.003 174.600 -0.005 0.000 1.111 3 S CA -0.950 57.248 58.200 -0.003 0.000 0.887 3 S CB 0.931 64.129 63.200 -0.004 0.000 1.095 3 S HN 0.644 nan 8.310 nan 0.000 0.476 4 T N 4.146 118.697 114.554 -0.005 0.000 2.822 4 T HA 0.190 4.540 4.350 0.000 0.000 0.288 4 T C -2.154 172.540 174.700 -0.010 0.000 0.991 4 T CA -0.308 61.788 62.100 -0.007 0.000 1.176 4 T CB -0.804 68.061 68.868 -0.006 0.000 0.951 4 T HN 0.539 nan 8.240 nan 0.000 0.526 5 P HA 0.093 nan 4.420 nan 0.000 0.262 5 P C 0.691 177.980 177.300 -0.019 0.000 1.199 5 P CA -0.149 62.940 63.100 -0.018 0.000 0.763 5 P CB 0.677 32.362 31.700 -0.024 0.000 0.790 6 S N 2.210 117.899 115.700 -0.018 0.000 2.527 6 S HA -0.112 4.358 4.470 0.000 0.000 0.222 6 S C 1.198 175.785 174.600 -0.021 0.000 0.985 6 S CA 0.410 58.600 58.200 -0.017 0.000 0.921 6 S CB -0.708 62.484 63.200 -0.014 0.000 0.772 6 S HN 0.481 nan 8.310 nan 0.000 0.529 7 N N 1.363 120.047 118.700 -0.027 0.000 2.424 7 N HA 0.120 4.860 4.740 0.000 0.000 0.178 7 N C 0.790 176.276 175.510 -0.040 0.000 1.060 7 N CA 0.702 53.732 53.050 -0.033 0.000 0.901 7 N CB -1.296 37.168 38.487 -0.040 0.000 0.979 7 N HN 0.610 nan 8.380 nan 0.000 0.451 8 Q N 1.038 120.814 119.800 -0.040 0.000 2.304 8 Q HA -0.019 4.321 4.340 0.000 0.000 0.315 8 Q C -0.127 175.850 176.000 -0.039 0.000 1.075 8 Q CA 0.212 55.988 55.803 -0.045 0.000 0.988 8 Q CB -0.522 28.195 28.738 -0.035 0.000 1.146 8 Q HN 0.439 nan 8.270 nan 0.000 0.383 9 N N 1.325 119.998 118.700 -0.045 0.000 2.549 9 N HA 0.304 5.044 4.740 0.000 0.000 0.267 9 N C -0.027 175.467 175.510 -0.025 0.000 1.182 9 N CA 0.607 53.636 53.050 -0.035 0.000 1.019 9 N CB -0.380 38.085 38.487 -0.038 0.000 1.380 9 N HN 0.904 nan 8.380 nan 0.000 0.505 10 I N 2.998 123.555 120.570 -0.021 0.000 2.821 10 I HA 0.025 4.195 4.170 0.000 0.000 0.294 10 I C 0.657 176.765 176.117 -0.016 0.000 1.210 10 I CA 0.220 61.510 61.300 -0.016 0.000 1.430 10 I CB -0.469 37.523 38.000 -0.014 0.000 1.356 10 I HN 0.562 nan 8.210 nan 0.000 0.563 11 I N 7.998 128.559 120.570 -0.014 0.000 2.355 11 I HA 0.592 4.762 4.170 0.000 0.000 0.288 11 I C -2.014 174.093 176.117 -0.017 0.000 0.999 11 I CA -2.084 59.206 61.300 -0.016 0.000 1.163 11 I CB 1.605 39.596 38.000 -0.016 0.000 1.316 11 I HN 0.658 nan 8.210 nan 0.000 0.454 12 P HA 0.132 nan 4.420 nan 0.000 0.265 12 P C 0.874 178.162 177.300 -0.020 0.000 1.187 12 P CA -0.024 63.066 63.100 -0.017 0.000 0.766 12 P CB 0.597 32.287 31.700 -0.017 0.000 0.820 13 I N 1.567 122.127 120.570 -0.017 0.000 2.248 13 I HA -0.301 3.869 4.170 0.000 0.000 0.248 13 I C 1.741 177.844 176.117 -0.024 0.000 1.107 13 I CA 1.482 62.771 61.300 -0.017 0.000 1.373 13 I CB -0.680 37.313 38.000 -0.012 0.000 1.055 13 I HN 0.325 nan 8.210 nan 0.000 0.418 14 I N 0.527 121.083 120.570 -0.023 0.000 2.286 14 I HA -0.261 3.909 4.170 0.000 0.000 0.248 14 I C 2.500 178.595 176.117 -0.037 0.000 1.115 14 I CA 1.632 62.917 61.300 -0.026 0.000 1.392 14 I CB -0.637 37.350 38.000 -0.021 0.000 1.065 14 I HN 0.126 nan 8.210 nan 0.000 0.418 15 K N 0.869 121.246 120.400 -0.038 0.000 2.103 15 K HA -0.164 4.156 4.320 0.000 0.000 0.204 15 K C 2.247 178.803 176.600 -0.073 0.000 1.052 15 K CA 0.948 57.205 56.287 -0.050 0.000 0.945 15 K CB 0.005 32.480 32.500 -0.041 0.000 0.722 15 K HN 0.187 nan 8.250 nan 0.000 0.443 16 K N 1.219 121.579 120.400 -0.065 0.000 2.063 16 K HA -0.200 4.120 4.320 0.000 0.000 0.208 16 K C 1.645 178.179 176.600 -0.110 0.000 1.048 16 K CA 1.761 57.997 56.287 -0.085 0.000 0.928 16 K CB 0.050 32.520 32.500 -0.050 0.000 0.713 16 K HN 0.172 nan 8.250 nan 0.000 0.442 17 E N 0.065 120.220 120.200 -0.075 0.000 2.110 17 E HA -0.149 4.201 4.350 0.000 0.000 0.193 17 E C 2.011 178.552 176.600 -0.099 0.000 0.988 17 E CA 1.524 57.882 56.400 -0.070 0.000 0.804 17 E CB 0.047 29.723 29.700 -0.039 0.000 0.745 17 E HN 0.291 nan 8.360 nan 0.000 0.458 18 S N 1.000 116.640 115.700 -0.100 0.000 2.359 18 S HA -0.203 4.267 4.470 0.000 0.000 0.223 18 S C 2.068 176.561 174.600 -0.178 0.000 1.039 18 S CA 1.169 59.304 58.200 -0.108 0.000 1.042 18 S CB -0.312 62.835 63.200 -0.088 0.000 0.915 18 S HN 0.210 nan 8.310 nan 0.000 0.439 19 I N 1.200 121.618 120.570 -0.254 0.000 2.252 19 I HA -0.126 4.044 4.170 0.000 0.000 0.245 19 I C 2.228 177.900 176.117 -0.743 0.000 1.102 19 I CA 0.830 61.850 61.300 -0.465 0.000 1.385 19 I CB -0.505 37.207 38.000 -0.479 0.000 1.064 19 I HN 0.133 nan 8.210 nan 0.000 0.414 20 V N 0.082 119.683 119.914 -0.521 0.000 2.407 20 V HA -0.261 3.859 4.120 0.000 0.000 0.248 20 V C 2.522 178.480 176.094 -0.227 0.000 1.055 20 V CA 2.069 64.141 62.300 -0.381 0.000 1.049 20 V CB -0.575 31.195 31.823 -0.088 0.000 0.662 20 V HN 0.374 nan 8.190 nan 0.000 0.455 21 S N -0.010 115.596 115.700 -0.156 0.000 2.400 21 S HA -0.118 4.352 4.470 0.000 0.000 0.232 21 S C 1.865 176.415 174.600 -0.084 0.000 1.025 21 S CA 1.451 59.602 58.200 -0.082 0.000 0.993 21 S CB -0.311 62.853 63.200 -0.059 0.000 0.808 21 S HN 0.476 nan 8.310 nan 0.000 0.478 22 L N -0.078 121.073 121.223 -0.120 0.000 2.044 22 L HA -0.041 4.299 4.340 0.000 0.000 0.205 22 L C 2.164 179.053 176.870 0.032 0.000 1.075 22 L CA 0.954 55.769 54.840 -0.042 0.000 0.747 22 L CB -0.576 41.464 42.059 -0.033 0.000 0.903 22 L HN 0.237 nan 8.230 nan 0.000 0.435 23 F N 0.618 120.391 119.950 -0.296 0.000 2.154 23 F HA -0.253 4.274 4.527 0.000 0.000 0.301 23 F C 2.672 178.088 175.800 -0.641 0.000 1.087 23 F CA 1.297 58.974 58.000 -0.538 0.000 1.274 23 F CB -0.855 37.627 39.000 -0.864 0.000 1.009 23 F HN 0.255 nan 8.300 nan 0.000 0.485 24 E N 0.436 120.466 120.200 -0.283 0.000 2.204 24 E HA -0.168 4.182 4.350 0.000 0.000 0.194 24 E C 1.356 177.961 176.600 0.008 0.000 0.989 24 E CA 0.763 57.121 56.400 -0.070 0.000 0.824 24 E CB 0.114 29.857 29.700 0.072 0.000 0.756 24 E HN 0.217 nan 8.360 nan 0.000 0.477 25 K N -0.478 119.914 120.400 -0.013 0.000 2.437 25 K HA 0.086 4.406 4.320 0.000 0.000 0.198 25 K C 0.902 177.500 176.600 -0.003 0.000 1.024 25 K CA 0.643 56.933 56.287 0.004 0.000 1.148 25 K CB 0.625 33.127 32.500 0.003 0.000 0.860 25 K HN 0.248 nan 8.250 nan 0.000 0.515 26 G N 2.069 110.854 108.800 -0.025 0.000 2.160 26 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 26 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 26 G C 0.008 174.886 174.900 -0.036 0.000 1.008 26 G CA 0.482 45.560 45.100 -0.038 0.000 0.724 26 G HN 0.423 nan 8.290 nan 0.000 0.514 27 I N -1.170 119.398 120.570 -0.003 0.000 3.042 27 I HA 0.796 4.966 4.170 0.000 0.000 0.310 27 I C 0.031 176.209 176.117 0.102 0.000 1.117 27 I CA -1.640 59.672 61.300 0.021 0.000 1.003 27 I CB 1.402 39.412 38.000 0.017 0.000 1.228 27 I HN 0.106 nan 8.210 nan 0.000 0.443 28 R N 3.004 123.560 120.500 0.094 0.000 2.923 28 R HA 0.413 4.753 4.340 0.000 0.000 0.252 28 R C 0.339 176.694 176.300 0.091 0.000 1.130 28 R CA -0.735 55.471 56.100 0.177 0.000 1.043 28 R CB 1.179 31.571 30.300 0.154 0.000 1.205 28 R HN 0.622 nan 8.270 nan 0.000 0.495 29 Q N 0.917 120.766 119.800 0.082 0.000 2.062 29 Q HA -0.234 4.106 4.340 0.000 0.000 0.209 29 Q C 0.995 177.011 176.000 0.028 0.000 0.996 29 Q CA 2.305 58.127 55.803 0.032 0.000 0.859 29 Q CB -0.129 28.620 28.738 0.019 0.000 0.920 29 Q HN 0.610 nan 8.270 nan 0.000 0.415 30 D N -1.681 118.740 120.400 0.034 0.000 2.349 30 D HA 0.032 4.672 4.640 0.000 0.000 0.224 30 D C 1.036 177.349 176.300 0.022 0.000 1.029 30 D CA 0.892 54.907 54.000 0.025 0.000 0.879 30 D CB 0.171 40.986 40.800 0.025 0.000 0.906 30 D HN 0.400 nan 8.370 nan 0.000 0.528 31 G N 0.760 109.574 108.800 0.024 0.000 2.194 31 G HA2 -0.296 3.664 3.960 0.000 0.000 0.236 31 G HA3 -0.296 3.664 3.960 0.000 0.000 0.236 31 G C 0.385 175.292 174.900 0.012 0.000 0.987 31 G CA 0.047 45.157 45.100 0.017 0.000 0.635 31 G HN 0.721 nan 8.290 nan 0.000 0.520 32 R N 0.576 121.083 120.500 0.011 0.000 2.577 32 R HA 0.691 5.031 4.340 0.000 0.000 0.269 32 R C 0.236 176.525 176.300 -0.019 0.000 1.084 32 R CA -0.465 55.635 56.100 -0.002 0.000 1.163 32 R CB 0.988 31.287 30.300 -0.003 0.000 1.100 32 R HN 0.175 nan 8.270 nan 0.000 0.547 33 K N 0.665 121.048 120.400 -0.029 0.000 2.180 33 K HA 0.084 4.404 4.320 0.000 0.000 0.251 33 K C 1.318 177.862 176.600 -0.094 0.000 1.014 33 K CA -0.327 55.930 56.287 -0.050 0.000 0.913 33 K CB 0.552 33.031 32.500 -0.034 0.000 1.008 33 K HN 0.505 nan 8.250 nan 0.000 0.490 34 L N 0.810 121.952 121.223 -0.135 0.000 2.191 34 L HA -0.163 4.177 4.340 0.000 0.000 0.212 34 L C 1.928 178.710 176.870 -0.146 0.000 1.103 34 L CA 1.427 56.141 54.840 -0.210 0.000 0.769 34 L CB -0.743 41.177 42.059 -0.233 0.000 0.908 34 L HN 0.820 nan 8.230 nan 0.000 0.438 35 T N -5.678 108.824 114.554 -0.086 0.000 3.069 35 T HA 0.125 4.475 4.350 0.000 0.000 0.252 35 T C 0.405 175.091 174.700 -0.023 0.000 1.053 35 T CA -0.503 61.566 62.100 -0.052 0.000 0.964 35 T CB -0.081 68.770 68.868 -0.028 0.000 1.005 35 T HN -0.035 nan 8.240 nan 0.000 0.532 36 D N 1.308 121.686 120.400 -0.036 0.000 2.302 36 D HA 0.327 4.967 4.640 0.000 0.000 0.248 36 D C -0.649 175.641 176.300 -0.017 0.000 1.094 36 D CA -0.376 53.629 54.000 0.009 0.000 0.897 36 D CB 0.618 41.421 40.800 0.004 0.000 1.200 36 D HN 0.254 nan 8.370 nan 0.000 0.429 37 Y N 1.087 121.384 120.300 -0.004 0.000 2.301 37 Y HA 0.177 4.728 4.550 0.000 0.000 0.328 37 Y C 1.507 177.410 175.900 0.005 0.000 1.242 37 Y CA -0.025 58.077 58.100 0.004 0.000 1.323 37 Y CB 0.816 39.281 38.460 0.007 0.000 1.266 37 Y HN 0.103 nan 8.280 nan 0.000 0.527 38 R N 2.595 123.175 120.500 0.135 0.000 2.726 38 R HA 0.184 4.524 4.340 0.000 0.000 0.272 38 R C -2.344 174.035 176.300 0.130 0.000 1.097 38 R CA -1.516 54.644 56.100 0.101 0.000 1.198 38 R CB -0.372 29.966 30.300 0.062 0.000 1.114 38 R HN 0.397 nan 8.270 nan 0.000 0.550 39 P HA -0.020 nan 4.420 nan 0.000 0.268 39 P C -1.203 176.137 177.300 0.067 0.000 1.204 39 P CA -0.007 63.135 63.100 0.071 0.000 0.768 39 P CB 0.459 32.188 31.700 0.049 0.000 0.842 40 L N 2.795 124.058 121.223 0.066 0.000 2.325 40 L HA 0.514 4.854 4.340 0.000 0.000 0.281 40 L C -0.580 176.286 176.870 -0.007 0.000 1.004 40 L CA 0.018 54.870 54.840 0.021 0.000 0.823 40 L CB 1.486 43.553 42.059 0.014 0.000 1.236 40 L HN 0.175 nan 8.230 nan 0.000 0.415 41 S N 5.753 121.399 115.700 -0.090 0.000 2.472 41 S HA 0.760 5.230 4.470 0.000 0.000 0.303 41 S C -0.576 173.836 174.600 -0.314 0.000 1.099 41 S CA -0.416 57.700 58.200 -0.139 0.000 1.077 41 S CB 1.169 64.336 63.200 -0.054 0.000 1.031 41 S HN 0.525 nan 8.310 nan 0.000 0.487 42 I N 2.265 122.559 120.570 -0.459 0.000 2.478 42 I HA 0.315 4.485 4.170 0.000 0.000 0.287 42 I C -0.647 175.411 176.117 -0.099 0.000 1.042 42 I CA -0.435 60.669 61.300 -0.328 0.000 1.067 42 I CB 2.325 40.045 38.000 -0.466 0.000 1.233 42 I HN 0.423 nan 8.210 nan 0.000 0.431 43 T N 6.894 121.420 114.554 -0.046 0.000 2.788 43 T HA 0.528 4.878 4.350 0.000 0.000 0.296 43 T C 0.009 174.752 174.700 0.071 0.000 1.009 43 T CA -0.453 61.671 62.100 0.041 0.000 0.949 43 T CB 0.695 69.608 68.868 0.075 0.000 0.946 43 T HN 0.259 nan 8.240 nan 0.000 0.453 44 L N 2.426 123.696 121.223 0.077 0.000 2.439 44 L HA 0.334 4.674 4.340 0.000 0.000 0.261 44 L C 1.020 177.948 176.870 0.096 0.000 1.153 44 L CA -0.337 54.551 54.840 0.079 0.000 0.808 44 L CB 0.176 42.273 42.059 0.065 0.000 1.126 44 L HN 0.688 nan 8.230 nan 0.000 0.460 45 D N -0.275 120.178 120.400 0.087 0.000 2.772 45 D HA -0.306 4.334 4.640 0.000 0.000 0.233 45 D C 0.514 176.860 176.300 0.078 0.000 1.143 45 D CA 0.829 54.869 54.000 0.068 0.000 0.700 45 D CB -0.868 39.956 40.800 0.040 0.000 1.076 45 D HN 0.574 nan 8.370 nan 0.000 0.430 46 Y N 0.141 120.444 120.300 0.005 0.000 2.220 46 Y HA 0.238 4.788 4.550 0.000 0.000 0.291 46 Y C 1.391 177.289 175.900 -0.005 0.000 1.129 46 Y CA 1.449 59.549 58.100 0.001 0.000 1.161 46 Y CB 0.106 38.565 38.460 -0.001 0.000 0.997 46 Y HN 0.233 nan 8.280 nan 0.000 0.522 47 A N 1.525 124.397 122.820 0.086 0.000 2.506 47 A HA 0.248 4.568 4.320 0.000 0.000 0.320 47 A C 1.011 178.579 177.584 -0.026 0.000 1.424 47 A CA -0.620 51.418 52.037 0.001 0.000 1.044 47 A CB 0.091 19.128 19.000 0.061 0.000 1.140 47 A HN 0.270 nan 8.150 nan 0.000 0.538 48 K N 1.822 122.178 120.400 -0.074 0.000 2.147 48 K HA -0.116 4.204 4.320 0.000 0.000 0.205 48 K C 1.090 177.683 176.600 -0.013 0.000 1.049 48 K CA 1.527 57.788 56.287 -0.044 0.000 0.936 48 K CB -0.020 32.442 32.500 -0.064 0.000 0.722 48 K HN 0.680 nan 8.250 nan 0.000 0.446 49 K N 0.414 120.802 120.400 -0.020 0.000 2.444 49 K HA 0.131 4.451 4.320 0.000 0.000 0.193 49 K C 0.450 177.057 176.600 0.011 0.000 1.024 49 K CA -0.166 56.116 56.287 -0.009 0.000 1.077 49 K CB 0.399 32.883 32.500 -0.026 0.000 0.833 49 K HN 0.066 nan 8.250 nan 0.000 0.517 50 A N 0.983 123.815 122.820 0.020 0.000 2.332 50 A HA 0.066 4.386 4.320 0.000 0.000 0.258 50 A C 0.231 177.857 177.584 0.070 0.000 1.087 50 A CA -0.380 51.681 52.037 0.041 0.000 0.802 50 A CB 0.364 19.387 19.000 0.039 0.000 1.042 50 A HN 0.073 nan 8.150 nan 0.000 0.489 51 D N 0.243 120.696 120.400 0.088 0.000 2.183 51 D HA 0.192 4.832 4.640 0.000 0.000 0.203 51 D C 0.866 177.183 176.300 0.028 0.000 0.969 51 D CA 1.964 56.025 54.000 0.102 0.000 0.842 51 D CB 0.074 40.931 40.800 0.095 0.000 0.957 51 D HN 0.728 nan 8.370 nan 0.000 0.484 52 G N -1.014 107.803 108.800 0.027 0.000 2.733 52 G HA2 0.534 4.494 3.960 0.000 0.000 0.297 52 G HA3 0.534 4.494 3.960 0.000 0.000 0.297 52 G C -1.227 173.700 174.900 0.045 0.000 1.422 52 G CA -0.395 44.718 45.100 0.022 0.000 0.942 52 G HN 0.095 nan 8.290 nan 0.000 0.510 53 S N -1.011 114.723 115.700 0.057 0.000 2.565 53 S HA 0.919 5.389 4.470 0.000 0.000 0.269 53 S C -0.781 173.866 174.600 0.080 0.000 1.153 53 S CA -0.297 57.947 58.200 0.074 0.000 0.835 53 S CB 1.842 65.098 63.200 0.093 0.000 1.122 53 S HN 2.356 nan 8.310 nan 0.000 0.462 54 A N 0.899 123.762 122.820 0.070 0.000 2.437 54 A HA 0.725 5.045 4.320 0.000 0.000 0.293 54 A C -1.524 176.059 177.584 -0.003 0.000 1.038 54 A CA -0.587 51.475 52.037 0.042 0.000 0.708 54 A CB 1.391 20.406 19.000 0.024 0.000 1.251 54 A HN 1.280 nan 8.150 nan 0.000 0.409 55 L N 3.532 124.721 121.223 -0.056 0.000 2.262 55 L HA 0.656 4.996 4.340 0.000 0.000 0.288 55 L C -0.971 175.810 176.870 -0.148 0.000 1.035 55 L CA -0.160 54.571 54.840 -0.182 0.000 0.820 55 L CB 1.269 43.052 42.059 -0.460 0.000 1.204 55 L HN 0.428 nan 8.230 nan 0.000 0.424 56 V N 5.605 125.446 119.914 -0.123 0.000 2.398 56 V HA 0.428 4.548 4.120 0.000 0.000 0.286 56 V C -0.089 175.944 176.094 -0.102 0.000 1.026 56 V CA -0.720 61.509 62.300 -0.117 0.000 0.868 56 V CB 1.457 33.226 31.823 -0.089 0.000 0.982 56 V HN 0.640 nan 8.190 nan 0.000 0.443 57 K N 4.768 125.109 120.400 -0.098 0.000 2.367 57 K HA 0.556 4.876 4.320 0.000 0.000 0.263 57 K C -1.126 175.452 176.600 -0.038 0.000 1.000 57 K CA -0.663 55.586 56.287 -0.062 0.000 0.891 57 K CB 1.714 34.183 32.500 -0.052 0.000 1.117 57 K HN 0.423 nan 8.250 nan 0.000 0.443 58 L N 3.601 124.815 121.223 -0.015 0.000 2.324 58 L HA 0.395 4.735 4.340 0.000 0.000 0.274 58 L C 0.535 177.422 176.870 0.028 0.000 1.012 58 L CA 0.697 55.553 54.840 0.027 0.000 0.859 58 L CB 0.504 42.596 42.059 0.054 0.000 1.224 58 L HN 0.895 nan 8.230 nan 0.000 0.429 59 G N 3.518 112.338 108.800 0.034 0.000 2.596 59 G HA2 -0.426 3.534 3.960 0.000 0.000 0.304 59 G HA3 -0.426 3.534 3.960 0.000 0.000 0.304 59 G C 0.677 175.585 174.900 0.015 0.000 1.189 59 G CA 0.713 45.829 45.100 0.026 0.000 0.986 59 G HN 1.123 nan 8.290 nan 0.000 0.548 60 T N -1.931 112.632 114.554 0.016 0.000 3.069 60 T HA 0.447 4.797 4.350 0.000 0.000 0.252 60 T C 0.913 175.617 174.700 0.007 0.000 1.053 60 T CA 1.304 63.413 62.100 0.015 0.000 0.964 60 T CB 0.170 69.054 68.868 0.027 0.000 1.005 60 T HN 0.717 nan 8.240 nan 0.000 0.532 61 T N 3.698 118.247 114.554 -0.009 0.000 2.761 61 T HA 0.499 4.849 4.350 0.000 0.000 0.296 61 T C -0.257 174.415 174.700 -0.046 0.000 0.934 61 T CA -0.043 62.032 62.100 -0.043 0.000 1.091 61 T CB 0.382 69.204 68.868 -0.076 0.000 0.896 61 T HN 0.326 nan 8.240 nan 0.000 0.515 62 M N 3.634 123.205 119.600 -0.049 0.000 2.321 62 M HA 0.535 5.015 4.480 0.000 0.000 0.315 62 M C -1.103 175.165 176.300 -0.053 0.000 1.052 62 M CA -0.923 54.343 55.300 -0.056 0.000 0.936 62 M CB 2.177 34.745 32.600 -0.053 0.000 1.639 62 M HN 0.242 nan 8.290 nan 0.000 0.433 63 V N 4.003 123.883 119.914 -0.057 0.000 2.638 63 V HA 0.507 4.627 4.120 0.000 0.000 0.306 63 V C -1.176 174.901 176.094 -0.029 0.000 1.052 63 V CA -0.802 61.480 62.300 -0.028 0.000 0.885 63 V CB 2.381 34.186 31.823 -0.030 0.000 0.999 63 V HN 0.693 nan 8.190 nan 0.000 0.424 64 L N 4.739 125.973 121.223 0.019 0.000 2.298 64 L HA 0.921 5.261 4.340 0.000 0.000 0.284 64 L C 0.103 177.023 176.870 0.083 0.000 1.013 64 L CA -0.159 54.691 54.840 0.017 0.000 0.824 64 L CB 1.043 43.105 42.059 0.005 0.000 1.221 64 L HN 0.789 nan 8.230 nan 0.000 0.418 65 A N 3.429 126.288 122.820 0.066 0.000 2.324 65 A HA 0.934 5.254 4.320 0.000 0.000 0.330 65 A C -0.079 177.554 177.584 0.081 0.000 1.165 65 A CA 0.056 52.148 52.037 0.091 0.000 0.813 65 A CB 1.177 20.222 19.000 0.074 0.000 1.197 65 A HN 0.944 nan 8.150 nan 0.000 0.484 66 G N 0.253 109.106 108.800 0.089 0.000 2.667 66 G HA2 0.619 4.579 3.960 0.000 0.000 0.298 66 G HA3 0.619 4.579 3.960 0.000 0.000 0.298 66 G C -0.468 174.486 174.900 0.091 0.000 1.377 66 G CA 0.095 45.239 45.100 0.073 0.000 0.964 66 G HN 1.160 nan 8.290 nan 0.000 0.493 67 T N -1.413 113.189 114.554 0.081 0.000 2.945 67 T HA 0.811 5.161 4.350 0.000 0.000 0.286 67 T C -0.555 174.214 174.700 0.114 0.000 1.025 67 T CA -0.856 61.304 62.100 0.100 0.000 1.039 67 T CB 2.388 71.288 68.868 0.055 0.000 1.068 67 T HN 0.448 nan 8.240 nan 0.000 0.497 68 K N 0.967 121.473 120.400 0.177 0.000 2.565 68 K HA 0.621 4.941 4.320 0.000 0.000 0.251 68 K C -1.887 174.894 176.600 0.302 0.000 0.956 68 K CA -0.511 55.894 56.287 0.195 0.000 0.809 68 K CB 1.433 34.021 32.500 0.148 0.000 1.267 68 K HN 0.517 nan 8.250 nan 0.000 0.438 69 L N 2.561 123.930 121.223 0.245 0.000 2.317 69 L HA 0.559 4.899 4.340 0.000 0.000 0.281 69 L C -0.453 176.708 176.870 0.485 0.000 1.024 69 L CA -0.011 55.010 54.840 0.301 0.000 0.810 69 L CB 1.691 43.739 42.059 -0.020 0.000 1.240 69 L HN 0.630 nan 8.230 nan 0.000 0.427 70 E N 2.573 123.128 120.200 0.591 0.000 2.367 70 E HA 0.523 4.873 4.350 0.000 0.000 0.273 70 E C -1.252 175.559 176.600 0.352 0.000 0.903 70 E CA -0.749 55.938 56.400 0.478 0.000 0.764 70 E CB 2.642 32.611 29.700 0.448 0.000 1.252 70 E HN 0.361 nan 8.360 nan 0.000 0.446 71 I N 2.161 122.794 120.570 0.106 0.000 2.325 71 I HA 0.268 4.438 4.170 0.000 0.000 0.291 71 I C -0.420 175.693 176.117 -0.008 0.000 1.019 71 I CA -0.110 61.118 61.300 -0.120 0.000 1.302 71 I CB 0.668 38.495 38.000 -0.289 0.000 1.401 71 I HN 0.277 nan 8.210 nan 0.000 0.485 72 D N 4.644 125.041 120.400 -0.005 0.000 2.547 72 D HA 0.339 4.979 4.640 0.000 0.000 0.231 72 D C -0.080 176.233 176.300 0.022 0.000 1.099 72 D CA -0.502 53.528 54.000 0.050 0.000 0.901 72 D CB 1.879 42.757 40.800 0.128 0.000 1.478 72 D HN 0.419 nan 8.370 nan 0.000 0.471 73 K N 1.264 121.688 120.400 0.040 0.000 2.382 73 K HA 0.394 4.714 4.320 0.000 0.000 0.275 73 K C -2.378 174.285 176.600 0.104 0.000 1.009 73 K CA -0.908 55.403 56.287 0.040 0.000 0.970 73 K CB -0.752 31.767 32.500 0.031 0.000 0.934 73 K HN 0.230 nan 8.250 nan 0.000 0.479 74 P HA 0.197 nan 4.420 nan 0.000 0.274 74 P C -0.727 176.737 177.300 0.274 0.000 1.246 74 P CA -0.559 62.622 63.100 0.136 0.000 0.795 74 P CB 0.150 31.871 31.700 0.034 0.000 1.006 75 Y N -0.849 119.438 120.300 -0.022 0.000 2.411 75 Y HA 0.206 4.756 4.550 -0.000 0.000 0.333 75 Y C 2.349 178.241 175.900 -0.014 0.000 1.186 75 Y CA -0.314 57.776 58.100 -0.017 0.000 1.381 75 Y CB -1.121 37.326 38.460 -0.021 0.000 1.273 75 Y HN 0.549 nan 8.280 nan 0.000 0.546 76 E N 1.581 121.852 120.200 0.119 0.000 2.058 76 E HA -0.243 4.107 4.350 0.000 0.000 0.194 76 E C 1.825 178.471 176.600 0.077 0.000 0.997 76 E CA 1.956 58.396 56.400 0.066 0.000 0.801 76 E CB -1.362 28.354 29.700 0.026 0.000 0.746 76 E HN 0.835 nan 8.360 nan 0.000 0.450 77 D N 0.226 120.689 120.400 0.105 0.000 2.117 77 D HA -0.059 4.581 4.640 0.000 0.000 0.197 77 D C 1.888 178.237 176.300 0.082 0.000 0.987 77 D CA 2.069 56.125 54.000 0.094 0.000 0.829 77 D CB -0.535 40.330 40.800 0.110 0.000 0.961 77 D HN 0.782 nan 8.370 nan 0.000 0.460 78 T N -2.670 111.944 114.554 0.101 0.000 3.390 78 T HA 0.509 4.859 4.350 0.000 0.000 0.351 78 T C -2.362 172.332 174.700 -0.010 0.000 1.759 78 T CA -1.041 61.064 62.100 0.009 0.000 1.561 78 T CB 1.524 70.350 68.868 -0.071 0.000 1.011 78 T HN -0.005 nan 8.240 nan 0.000 0.689 79 P HA 0.035 nan 4.420 nan 0.000 0.221 79 P C 0.484 177.777 177.300 -0.011 0.000 1.150 79 P CA 0.747 63.853 63.100 0.011 0.000 0.800 79 P CB 0.134 31.842 31.700 0.014 0.000 0.787 80 N N 0.069 118.756 118.700 -0.023 0.000 2.635 80 N HA 0.130 4.870 4.740 0.000 0.000 0.307 80 N C -0.234 175.252 175.510 -0.039 0.000 1.433 80 N CA 0.107 53.141 53.050 -0.026 0.000 0.973 80 N CB 0.820 39.297 38.487 -0.018 0.000 1.304 80 N HN 0.275 nan 8.380 nan 0.000 0.507 81 Q N -0.240 119.526 119.800 -0.058 0.000 2.378 81 Q HA 0.398 4.738 4.340 0.000 0.000 0.262 81 Q C -0.626 175.308 176.000 -0.111 0.000 0.978 81 Q CA -0.636 55.118 55.803 -0.082 0.000 0.918 81 Q CB 1.781 30.458 28.738 -0.102 0.000 1.415 81 Q HN 0.326 nan 8.270 nan 0.000 0.409 82 G N 2.046 110.796 108.800 -0.083 0.000 2.611 82 G HA2 0.301 4.261 3.960 0.000 0.000 0.273 82 G HA3 0.301 4.261 3.960 0.000 0.000 0.273 82 G C -0.458 174.333 174.900 -0.181 0.000 1.305 82 G CA -0.299 44.752 45.100 -0.082 0.000 1.010 82 G HN 0.657 nan 8.290 nan 0.000 0.509 83 N N -0.966 117.622 118.700 -0.187 0.000 2.269 83 N HA 0.457 5.197 4.740 0.000 0.000 0.304 83 N C -1.488 173.890 175.510 -0.221 0.000 1.072 83 N CA -0.529 52.349 53.050 -0.287 0.000 0.802 83 N CB 2.507 40.764 38.487 -0.384 0.000 1.348 83 N HN 0.325 nan 8.380 nan 0.000 0.484 84 L N 1.866 122.961 121.223 -0.213 0.000 2.356 84 L HA 0.639 4.979 4.340 0.000 0.000 0.277 84 L C -1.313 175.443 176.870 -0.190 0.000 0.996 84 L CA -0.407 54.330 54.840 -0.173 0.000 0.822 84 L CB 0.956 42.950 42.059 -0.108 0.000 1.256 84 L HN 0.496 nan 8.230 nan 0.000 0.413 85 I N 5.977 126.415 120.570 -0.221 0.000 2.439 85 I HA 0.408 4.578 4.170 0.000 0.000 0.283 85 I C -0.885 175.230 176.117 -0.003 0.000 1.023 85 I CA -0.792 60.404 61.300 -0.173 0.000 1.100 85 I CB 1.941 39.678 38.000 -0.438 0.000 1.238 85 I HN 0.246 nan 8.210 nan 0.000 0.445 86 V N 5.265 125.198 119.914 0.031 0.000 2.427 86 V HA 0.422 4.542 4.120 0.000 0.000 0.286 86 V C -0.315 175.839 176.094 0.100 0.000 1.034 86 V CA -0.560 61.783 62.300 0.072 0.000 0.893 86 V CB 1.657 33.505 31.823 0.042 0.000 0.982 86 V HN 0.721 nan 8.190 nan 0.000 0.452 87 N N 3.123 121.901 118.700 0.131 0.000 2.295 87 N HA 0.662 5.402 4.740 0.000 0.000 0.293 87 N C -1.457 174.096 175.510 0.072 0.000 1.040 87 N CA -0.329 52.790 53.050 0.114 0.000 0.840 87 N CB 2.167 40.755 38.487 0.168 0.000 1.468 87 N HN 0.388 nan 8.380 nan 0.000 0.478 88 V N 2.376 122.297 119.914 0.012 0.000 2.604 88 V HA 0.505 4.625 4.120 0.000 0.000 0.305 88 V C -0.625 175.387 176.094 -0.137 0.000 1.043 88 V CA -0.674 61.599 62.300 -0.045 0.000 0.888 88 V CB 1.752 33.563 31.823 -0.021 0.000 0.995 88 V HN 0.637 nan 8.190 nan 0.000 0.429 89 E N 4.664 124.687 120.200 -0.295 0.000 2.224 89 E HA 0.518 4.868 4.350 0.000 0.000 0.265 89 E C -1.479 174.974 176.600 -0.246 0.000 0.878 89 E CA -0.679 55.500 56.400 -0.368 0.000 0.759 89 E CB 2.800 32.043 29.700 -0.760 0.000 1.164 89 E HN 0.485 nan 8.360 nan 0.000 0.414 90 L N 4.345 125.504 121.223 -0.106 0.000 2.257 90 L HA 0.317 4.657 4.340 0.000 0.000 0.290 90 L C 1.040 177.912 176.870 0.003 0.000 1.044 90 L CA -0.215 54.625 54.840 -0.000 0.000 0.810 90 L CB 0.649 42.763 42.059 0.091 0.000 1.193 90 L HN 0.508 nan 8.230 nan 0.000 0.425 91 L N 1.863 123.105 121.223 0.031 0.000 2.316 91 L HA 0.197 4.537 4.340 0.000 0.000 0.207 91 L C -0.752 176.150 176.870 0.053 0.000 1.070 91 L CA -0.250 54.615 54.840 0.041 0.000 0.820 91 L CB -1.260 40.841 42.059 0.071 0.000 0.992 91 L HN 0.552 nan 8.230 nan 0.000 0.466 105 E N -1.674 118.531 120.200 0.008 0.000 1.370 105 E HA -0.111 4.239 4.350 0.000 0.000 0.224 105 E C 0.199 176.807 176.600 0.014 0.000 1.057 105 E CA 0.557 56.962 56.400 0.009 0.000 1.245 105 E CB -1.252 28.452 29.700 0.007 0.000 4.556 105 E HN 0.164 nan 8.360 nan 0.000 0.730 106 N N 1.365 120.078 118.700 0.021 0.000 2.216 106 N HA -0.035 4.705 4.740 0.000 0.000 0.183 106 N C 1.707 177.236 175.510 0.031 0.000 1.017 106 N CA 1.412 54.483 53.050 0.034 0.000 0.861 106 N CB -0.129 38.393 38.487 0.058 0.000 0.986 106 N HN 0.319 nan 8.380 nan 0.000 0.428 107 A N 1.645 124.478 122.820 0.022 0.000 1.902 107 A HA -0.060 4.260 4.320 0.000 0.000 0.217 107 A C 2.327 179.915 177.584 0.006 0.000 1.181 107 A CA 0.863 52.904 52.037 0.007 0.000 0.623 107 A CB -0.623 18.370 19.000 -0.011 0.000 0.818 107 A HN 0.147 nan 8.150 nan 0.000 0.443 108 I N -0.686 119.890 120.570 0.010 0.000 2.179 108 I HA -0.258 3.912 4.170 0.000 0.000 0.242 108 I C 2.599 178.723 176.117 0.011 0.000 1.088 108 I CA 1.755 63.062 61.300 0.013 0.000 1.357 108 I CB -0.301 37.708 38.000 0.014 0.000 1.051 108 I HN 0.537 nan 8.210 nan 0.000 0.409 109 E N 1.309 121.515 120.200 0.010 0.000 2.049 109 E HA -0.259 4.091 4.350 0.000 0.000 0.198 109 E C 2.368 178.971 176.600 0.005 0.000 1.007 109 E CA 1.578 57.982 56.400 0.006 0.000 0.809 109 E CB -0.117 29.586 29.700 0.006 0.000 0.749 109 E HN 0.419 nan 8.360 nan 0.000 0.450 110 L N 0.527 121.754 121.223 0.007 0.000 1.990 110 L HA -0.249 4.091 4.340 0.000 0.000 0.213 110 L C 2.771 179.645 176.870 0.006 0.000 1.072 110 L CA 1.420 56.262 54.840 0.004 0.000 0.755 110 L CB -0.623 41.437 42.059 0.001 0.000 0.889 110 L HN 0.239 nan 8.230 nan 0.000 0.432 111 A N 0.232 123.058 122.820 0.011 0.000 1.873 111 A HA -0.257 4.063 4.320 0.000 0.000 0.218 111 A C 2.379 179.973 177.584 0.015 0.000 1.193 111 A CA 2.050 54.098 52.037 0.019 0.000 0.629 111 A CB -0.615 18.400 19.000 0.026 0.000 0.826 111 A HN 0.373 nan 8.150 nan 0.000 0.447 112 R N -0.866 119.641 120.500 0.011 0.000 2.081 112 R HA -0.063 4.277 4.340 0.000 0.000 0.235 112 R C 2.045 178.346 176.300 0.000 0.000 1.131 112 R CA 1.377 57.480 56.100 0.006 0.000 0.960 112 R CB -0.659 29.644 30.300 0.005 0.000 0.856 112 R HN 0.403 nan 8.270 nan 0.000 0.436 113 V N 0.717 120.629 119.914 -0.003 0.000 2.295 113 V HA -0.212 3.908 4.120 0.000 0.000 0.246 113 V C 2.405 178.496 176.094 -0.004 0.000 1.049 113 V CA 1.571 63.864 62.300 -0.011 0.000 1.024 113 V CB -0.314 31.498 31.823 -0.017 0.000 0.648 113 V HN 0.110 nan 8.190 nan 0.000 0.447 114 V N 0.408 120.325 119.914 0.005 0.000 2.255 114 V HA -0.317 3.803 4.120 0.000 0.000 0.247 114 V C 2.445 178.547 176.094 0.014 0.000 1.051 114 V CA 2.454 64.763 62.300 0.014 0.000 1.018 114 V CB -0.717 31.118 31.823 0.020 0.000 0.641 114 V HN 0.696 nan 8.190 nan 0.000 0.445 115 D N 0.025 120.431 120.400 0.011 0.000 2.103 115 D HA -0.260 4.380 4.640 0.000 0.000 0.190 115 D C 2.369 178.670 176.300 0.002 0.000 0.997 115 D CA 1.953 55.956 54.000 0.005 0.000 0.833 115 D CB -0.121 40.679 40.800 0.002 0.000 0.961 115 D HN 0.308 nan 8.370 nan 0.000 0.447 116 R N -0.084 120.415 120.500 -0.001 0.000 2.119 116 R HA -0.157 4.183 4.340 0.000 0.000 0.246 116 R C 2.597 178.899 176.300 0.003 0.000 1.146 116 R CA 1.919 58.017 56.100 -0.003 0.000 0.962 116 R CB -0.287 30.007 30.300 -0.009 0.000 0.863 116 R HN 0.295 nan 8.270 nan 0.000 0.442 117 S N -0.146 115.558 115.700 0.006 0.000 2.461 117 S HA -0.011 4.459 4.470 0.000 0.000 0.228 117 S C 1.914 176.539 174.600 0.042 0.000 1.005 117 S CA 0.535 58.745 58.200 0.017 0.000 0.942 117 S CB -0.092 63.114 63.200 0.011 0.000 0.776 117 S HN 0.233 nan 8.310 nan 0.000 0.514 118 L N 0.325 121.569 121.223 0.035 0.000 2.162 118 L HA 0.226 4.566 4.340 0.000 0.000 0.205 118 L C 3.080 179.965 176.870 0.025 0.000 1.086 118 L CA 0.904 55.768 54.840 0.040 0.000 0.778 118 L CB -0.328 41.745 42.059 0.022 0.000 0.928 118 L HN 0.274 nan 8.230 nan 0.000 0.446 119 R N 0.216 120.722 120.500 0.009 0.000 2.055 119 R HA -0.111 4.229 4.340 0.000 0.000 0.226 119 R C 1.774 178.079 176.300 0.009 0.000 1.135 119 R CA 1.443 57.540 56.100 -0.005 0.000 0.959 119 R CB 0.042 30.331 30.300 -0.017 0.000 0.854 119 R HN 0.231 nan 8.270 nan 0.000 0.431 120 D N 0.084 120.493 120.400 0.016 0.000 2.219 120 D HA -0.109 4.531 4.640 0.000 0.000 0.205 120 D C 1.787 178.117 176.300 0.050 0.000 0.970 120 D CA 1.548 55.562 54.000 0.022 0.000 0.851 120 D CB -0.072 40.736 40.800 0.013 0.000 0.943 120 D HN 0.303 nan 8.370 nan 0.000 0.488 121 S N 0.083 115.830 115.700 0.078 0.000 2.522 121 S HA -0.073 4.397 4.470 0.000 0.000 0.227 121 S C 1.103 175.827 174.600 0.207 0.000 0.986 121 S CA 0.235 58.528 58.200 0.155 0.000 0.929 121 S CB -0.142 63.178 63.200 0.200 0.000 0.769 121 S HN 0.163 nan 8.310 nan 0.000 0.529 122 K N 0.081 120.536 120.400 0.092 0.000 3.012 122 K HA -0.271 4.049 4.320 0.000 0.000 0.259 122 K C 1.087 177.636 176.600 -0.084 0.000 0.989 122 K CA 0.337 56.631 56.287 0.012 0.000 0.728 122 K CB -1.676 30.826 32.500 0.004 0.000 1.260 122 K HN 0.617 nan 8.250 nan 0.000 0.480 123 A N 0.081 122.896 122.820 -0.008 0.000 1.908 123 A HA -0.090 4.230 4.320 0.000 0.000 0.218 123 A C 0.852 178.317 177.584 -0.199 0.000 1.181 123 A CA 1.236 53.202 52.037 -0.119 0.000 0.627 123 A CB 0.028 19.110 19.000 0.136 0.000 0.818 123 A HN 0.348 nan 8.150 nan 0.000 0.445 124 L N 0.376 121.523 121.223 -0.126 0.000 2.287 124 L HA 0.462 4.802 4.340 0.000 0.000 0.287 124 L C -0.981 175.814 176.870 -0.126 0.000 1.022 124 L CA -0.752 54.000 54.840 -0.147 0.000 0.814 124 L CB 1.336 43.325 42.059 -0.118 0.000 1.217 124 L HN 0.134 nan 8.230 nan 0.000 0.420 125 D N 4.647 124.965 120.400 -0.136 0.000 2.393 125 D HA 0.138 4.778 4.640 0.000 0.000 0.232 125 D C 1.039 177.291 176.300 -0.080 0.000 1.192 125 D CA 0.052 53.990 54.000 -0.104 0.000 0.882 125 D CB 0.674 41.411 40.800 -0.105 0.000 1.038 125 D HN 0.670 nan 8.370 nan 0.000 0.499 126 L N 2.582 123.762 121.223 -0.072 0.000 2.201 126 L HA -0.114 4.226 4.340 0.000 0.000 0.212 126 L C 2.417 179.258 176.870 -0.048 0.000 1.105 126 L CA 1.257 56.058 54.840 -0.066 0.000 0.775 126 L CB -0.493 41.515 42.059 -0.085 0.000 0.913 126 L HN 0.463 nan 8.230 nan 0.000 0.440 127 T N -3.461 111.066 114.554 -0.044 0.000 3.035 127 T HA -0.129 4.221 4.350 0.000 0.000 0.268 127 T C 1.542 176.232 174.700 -0.017 0.000 1.109 127 T CA 0.674 62.755 62.100 -0.032 0.000 1.119 127 T CB -0.129 68.721 68.868 -0.030 0.000 0.900 127 T HN 0.259 nan 8.240 nan 0.000 0.503 128 K N 0.404 120.793 120.400 -0.018 0.000 2.410 128 K HA 0.371 4.691 4.320 0.000 0.000 0.200 128 K C 0.864 177.487 176.600 0.038 0.000 1.023 128 K CA -0.078 56.207 56.287 -0.002 0.000 1.149 128 K CB 0.123 32.607 32.500 -0.026 0.000 0.859 128 K HN 0.375 nan 8.250 nan 0.000 0.514 129 L N 1.104 122.361 121.223 0.055 0.000 2.700 129 L HA 0.147 4.487 4.340 0.000 0.000 0.234 129 L C -0.102 176.864 176.870 0.159 0.000 1.156 129 L CA -0.235 54.704 54.840 0.165 0.000 0.946 129 L CB 0.716 42.852 42.059 0.130 0.000 1.216 129 L HN -0.130 nan 8.230 nan 0.000 0.493 130 V N 0.616 120.570 119.914 0.066 0.000 2.583 130 V HA 0.130 4.250 4.120 0.000 0.000 0.287 130 V C 1.112 177.203 176.094 -0.005 0.000 1.051 130 V CA 0.160 62.464 62.300 0.006 0.000 1.010 130 V CB 2.030 33.848 31.823 -0.008 0.000 0.988 130 V HN 0.180 nan 8.190 nan 0.000 0.478 131 I N 2.069 122.588 120.570 -0.085 0.000 2.900 131 I HA 0.221 4.391 4.170 0.000 0.000 0.251 131 I C 0.736 176.812 176.117 -0.069 0.000 1.102 131 I CA 0.559 61.797 61.300 -0.104 0.000 1.457 131 I CB 0.308 38.157 38.000 -0.253 0.000 1.285 131 I HN 0.561 nan 8.210 nan 0.000 0.459 132 E N 1.622 121.775 120.200 -0.078 0.000 2.218 132 E HA 0.316 4.666 4.350 0.000 0.000 0.263 132 E C -2.442 174.134 176.600 -0.040 0.000 0.879 132 E CA -2.176 54.193 56.400 -0.051 0.000 0.762 132 E CB 1.910 31.579 29.700 -0.052 0.000 1.166 132 E HN -0.080 nan 8.360 nan 0.000 0.415 133 P HA -0.036 nan 4.420 nan 0.000 0.264 133 P C 0.815 178.105 177.300 -0.017 0.000 1.193 133 P CA 0.933 64.021 63.100 -0.020 0.000 0.763 133 P CB 0.603 32.294 31.700 -0.014 0.000 0.810 134 G N 1.626 110.418 108.800 -0.013 0.000 2.347 134 G HA2 -0.403 3.557 3.960 0.000 0.000 0.247 134 G HA3 -0.403 3.557 3.960 0.000 0.000 0.247 134 G C 1.169 176.064 174.900 -0.009 0.000 1.037 134 G CA 0.939 46.035 45.100 -0.007 0.000 0.622 134 G HN 0.803 nan 8.290 nan 0.000 0.521 135 K N -0.610 119.778 120.400 -0.021 0.000 2.273 135 K HA 0.742 5.062 4.320 0.000 0.000 0.206 135 K C 1.246 177.823 176.600 -0.039 0.000 1.072 135 K CA 2.080 58.352 56.287 -0.026 0.000 0.953 135 K CB 0.044 32.526 32.500 -0.030 0.000 1.043 135 K HN 2.074 nan 8.250 nan 0.000 0.477 136 S N -0.336 115.326 115.700 -0.064 0.000 2.572 136 S HA 0.624 5.094 4.470 0.000 0.000 0.274 136 S C -0.549 173.965 174.600 -0.144 0.000 1.150 136 S CA -0.096 58.041 58.200 -0.105 0.000 0.944 136 S CB 0.848 63.963 63.200 -0.142 0.000 1.071 136 S HN 1.156 nan 8.310 nan 0.000 0.479 137 V N -0.926 118.900 119.914 -0.147 0.000 3.130 137 V HA 0.805 4.925 4.120 0.000 0.000 0.310 137 V C -1.300 174.697 176.094 -0.161 0.000 1.158 137 V CA -1.524 60.688 62.300 -0.146 0.000 1.029 137 V CB 0.899 32.686 31.823 -0.059 0.000 1.057 137 V HN 0.985 nan 8.190 nan 0.000 0.436 138 W N 0.452 121.740 121.300 -0.020 0.000 2.287 138 W HA 0.613 5.273 4.660 -0.000 0.000 0.313 138 W C 0.314 176.799 176.519 -0.056 0.000 1.267 138 W CA -0.013 57.325 57.345 -0.013 0.000 1.201 138 W CB 1.414 30.865 29.460 -0.015 0.000 1.196 138 W HN 0.618 nan 8.180 nan 0.000 0.536 139 T N 3.229 117.931 114.554 0.247 0.000 2.758 139 T HA 0.307 4.657 4.350 0.000 0.000 0.285 139 T C -0.444 174.260 174.700 0.007 0.000 0.981 139 T CA -0.634 61.466 62.100 0.001 0.000 0.965 139 T CB 0.778 69.579 68.868 -0.112 0.000 0.927 139 T HN 0.056 nan 8.240 nan 0.000 0.448 140 V N 4.528 124.384 119.914 -0.097 0.000 2.334 140 V HA 0.244 4.364 4.120 0.000 0.000 0.267 140 V C -0.558 175.484 176.094 -0.086 0.000 1.040 140 V CA -0.993 61.282 62.300 -0.040 0.000 0.866 140 V CB -0.076 31.715 31.823 -0.054 0.000 1.019 140 V HN 0.837 nan 8.190 nan 0.000 0.468 141 W N 5.670 127.006 121.300 0.060 0.000 2.358 141 W HA 0.527 5.187 4.660 -0.000 0.000 0.307 141 W C -0.188 176.362 176.519 0.051 0.000 1.203 141 W CA -0.474 56.909 57.345 0.063 0.000 1.279 141 W CB 0.929 30.433 29.460 0.073 0.000 1.264 141 W HN 0.371 nan 8.180 nan 0.000 0.474 142 L N 5.664 127.032 121.223 0.242 0.000 2.294 142 L HA 0.425 4.765 4.340 0.000 0.000 0.283 142 L C -0.745 176.246 176.870 0.202 0.000 1.015 142 L CA -0.307 54.637 54.840 0.173 0.000 0.831 142 L CB 0.395 42.512 42.059 0.097 0.000 1.217 142 L HN 0.286 nan 8.230 nan 0.000 0.420 143 D N 5.033 125.559 120.400 0.210 0.000 2.381 143 D HA 0.354 4.994 4.640 0.000 0.000 0.235 143 D C -0.883 175.584 176.300 0.279 0.000 1.068 143 D CA -0.137 54.018 54.000 0.259 0.000 0.832 143 D CB 2.516 43.487 40.800 0.285 0.000 1.101 143 D HN 0.241 nan 8.370 nan 0.000 0.515 144 V N 3.572 123.643 119.914 0.262 0.000 2.357 144 V HA 0.211 4.331 4.120 0.000 0.000 0.284 144 V C -0.906 175.322 176.094 0.222 0.000 1.018 144 V CA -0.720 61.705 62.300 0.209 0.000 0.841 144 V CB 0.774 32.655 31.823 0.096 0.000 0.991 144 V HN 0.387 nan 8.190 nan 0.000 0.437 145 Y N 3.351 123.663 120.300 0.021 0.000 2.356 145 Y HA 0.457 5.007 4.550 0.000 0.000 0.334 145 Y C 0.238 176.137 175.900 -0.001 0.000 0.958 145 Y CA -0.889 57.222 58.100 0.018 0.000 1.196 145 Y CB 1.899 40.374 38.460 0.026 0.000 1.137 145 Y HN 0.406 nan 8.280 nan 0.000 0.485 146 V N 6.518 126.450 119.914 0.030 0.000 2.405 146 V HA 0.027 4.147 4.120 0.000 0.000 0.264 146 V C 0.945 177.066 176.094 0.046 0.000 1.048 146 V CA 0.331 62.632 62.300 0.002 0.000 0.966 146 V CB 0.275 32.062 31.823 -0.060 0.000 1.015 146 V HN 0.830 nan 8.190 nan 0.000 0.477 147 L N 2.349 123.600 121.223 0.047 0.000 2.408 147 L HA 0.369 4.709 4.340 0.000 0.000 0.215 147 L C 0.385 177.287 176.870 0.055 0.000 1.081 147 L CA 0.601 55.479 54.840 0.063 0.000 0.840 147 L CB 0.269 42.356 42.059 0.046 0.000 1.002 147 L HN 0.553 nan 8.230 nan 0.000 0.468 148 D N -1.026 119.396 120.400 0.035 0.000 2.736 148 D HA 0.167 4.807 4.640 0.000 0.000 0.243 148 D C -1.481 174.853 176.300 0.057 0.000 1.304 148 D CA -0.456 53.576 54.000 0.054 0.000 0.934 148 D CB 1.182 41.998 40.800 0.027 0.000 1.382 148 D HN -0.093 nan 8.370 nan 0.000 0.571 149 Y N 2.232 122.536 120.300 0.007 0.000 2.600 149 Y HA 0.447 4.997 4.550 0.000 0.000 0.351 149 Y C 1.246 177.150 175.900 0.007 0.000 1.042 149 Y CA -0.045 58.059 58.100 0.006 0.000 1.333 149 Y CB 0.977 39.440 38.460 0.004 0.000 1.172 149 Y HN 0.556 nan 8.280 nan 0.000 0.517 150 G N 2.853 111.717 108.800 0.107 0.000 3.774 150 G HA2 0.442 4.402 3.960 0.000 0.000 0.287 150 G HA3 0.442 4.402 3.960 0.000 0.000 0.287 150 G C 0.211 175.166 174.900 0.091 0.000 1.030 150 G CA 0.049 45.214 45.100 0.107 0.000 0.824 150 G HN 1.055 nan 8.290 nan 0.000 0.518 151 G N 0.499 109.370 108.800 0.120 0.000 2.719 151 G HA2 0.177 4.137 3.960 0.000 0.000 0.686 151 G HA3 0.177 4.137 3.960 0.000 0.000 0.686 151 G C 0.041 174.930 174.900 -0.018 0.000 1.201 151 G CA 0.052 45.209 45.100 0.095 0.000 0.768 151 G HN 1.328 nan 8.290 nan 0.000 0.629 152 N N -0.857 117.840 118.700 -0.006 0.000 2.738 152 N HA -0.183 4.557 4.740 0.000 0.000 0.249 152 N C 1.485 176.952 175.510 -0.071 0.000 1.047 152 N CA 1.725 54.761 53.050 -0.025 0.000 0.707 152 N CB -1.011 37.465 38.487 -0.019 0.000 0.937 152 N HN 1.421 nan 8.380 nan 0.000 0.545 153 V N -0.073 119.737 119.914 -0.173 0.000 2.332 153 V HA -0.254 3.866 4.120 0.000 0.000 0.248 153 V C 2.347 178.377 176.094 -0.107 0.000 1.055 153 V CA 1.933 64.087 62.300 -0.244 0.000 1.038 153 V CB -0.480 31.053 31.823 -0.483 0.000 0.651 153 V HN 0.569 nan 8.190 nan 0.000 0.450 154 L N 0.642 121.833 121.223 -0.054 0.000 1.989 154 L HA -0.215 4.125 4.340 0.000 0.000 0.211 154 L C 2.099 178.977 176.870 0.015 0.000 1.071 154 L CA 2.318 57.150 54.840 -0.014 0.000 0.749 154 L CB -1.026 41.034 42.059 0.001 0.000 0.890 154 L HN 0.334 nan 8.230 nan 0.000 0.431 155 D N -0.092 120.336 120.400 0.047 0.000 2.149 155 D HA -0.163 4.477 4.640 0.000 0.000 0.198 155 D C 2.205 178.543 176.300 0.063 0.000 0.990 155 D CA 1.539 55.597 54.000 0.097 0.000 0.839 155 D CB -0.363 40.563 40.800 0.210 0.000 0.948 155 D HN 0.528 nan 8.370 nan 0.000 0.460 156 A N 0.197 123.036 122.820 0.032 0.000 1.902 156 A HA -0.180 4.140 4.320 0.000 0.000 0.217 156 A C 2.477 180.055 177.584 -0.010 0.000 1.181 156 A CA 1.230 53.267 52.037 -0.000 0.000 0.623 156 A CB -0.934 18.046 19.000 -0.033 0.000 0.818 156 A HN 0.356 nan 8.150 nan 0.000 0.443 157 C N -1.121 118.171 119.300 -0.013 0.000 2.429 157 C HA -0.073 4.387 4.460 0.000 0.000 0.277 157 C C 3.053 178.053 174.990 0.017 0.000 1.262 157 C CA 1.577 60.594 59.018 -0.002 0.000 1.733 157 C CB -1.435 26.300 27.740 -0.008 0.000 2.010 157 C HN 0.649 nan 8.230 nan 0.000 0.483 158 T N 1.458 116.026 114.554 0.023 0.000 2.777 158 T HA -0.096 4.254 4.350 0.000 0.000 0.266 158 T C 1.714 176.435 174.700 0.034 0.000 1.040 158 T CA 1.185 63.306 62.100 0.035 0.000 1.141 158 T CB -0.279 68.615 68.868 0.043 0.000 0.868 158 T HN 0.453 nan 8.240 nan 0.000 0.444 159 L N 0.783 122.016 121.223 0.018 0.000 2.017 159 L HA -0.105 4.235 4.340 0.000 0.000 0.208 159 L C 3.073 179.946 176.870 0.003 0.000 1.073 159 L CA 1.346 56.186 54.840 -0.001 0.000 0.745 159 L CB -0.710 41.331 42.059 -0.031 0.000 0.894 159 L HN 0.237 nan 8.230 nan 0.000 0.432 160 A N -0.667 122.153 122.820 0.001 0.000 1.908 160 A HA -0.218 4.102 4.320 0.000 0.000 0.218 160 A C 2.506 180.112 177.584 0.038 0.000 1.181 160 A CA 2.232 54.274 52.037 0.009 0.000 0.627 160 A CB -0.700 18.304 19.000 0.007 0.000 0.818 160 A HN 0.389 nan 8.150 nan 0.000 0.445 161 S N -0.506 115.222 115.700 0.045 0.000 2.348 161 S HA -0.143 4.327 4.470 0.000 0.000 0.221 161 S C 1.939 176.584 174.600 0.076 0.000 1.033 161 S CA 1.502 59.736 58.200 0.058 0.000 1.010 161 S CB -0.597 62.634 63.200 0.052 0.000 0.891 161 S HN 0.343 nan 8.310 nan 0.000 0.442 162 V N 2.129 122.098 119.914 0.092 0.000 2.287 162 V HA -0.241 3.879 4.120 0.000 0.000 0.248 162 V C 2.649 178.868 176.094 0.209 0.000 1.053 162 V CA 1.806 64.201 62.300 0.159 0.000 1.027 162 V CB -1.264 30.651 31.823 0.154 0.000 0.646 162 V HN 0.548 nan 8.190 nan 0.000 0.447 163 A N -0.073 122.820 122.820 0.121 0.000 1.902 163 A HA -0.146 4.174 4.320 0.000 0.000 0.217 163 A C 2.429 180.086 177.584 0.121 0.000 1.181 163 A CA 2.233 54.334 52.037 0.107 0.000 0.623 163 A CB -0.844 18.178 19.000 0.036 0.000 0.818 163 A HN 0.592 nan 8.150 nan 0.000 0.443 164 A N -0.366 122.506 122.820 0.087 0.000 1.902 164 A HA -0.031 4.289 4.320 0.000 0.000 0.217 164 A C 2.184 179.801 177.584 0.055 0.000 1.181 164 A CA 1.478 53.556 52.037 0.069 0.000 0.623 164 A CB -0.600 18.438 19.000 0.062 0.000 0.818 164 A HN 0.477 nan 8.150 nan 0.000 0.443 165 L N -2.312 118.942 121.223 0.052 0.000 2.017 165 L HA -0.227 4.113 4.340 0.000 0.000 0.208 165 L C 2.567 179.393 176.870 -0.073 0.000 1.073 165 L CA 1.670 56.492 54.840 -0.029 0.000 0.745 165 L CB -0.683 41.342 42.059 -0.057 0.000 0.894 165 L HN 0.463 nan 8.230 nan 0.000 0.432 166 Y N -0.413 119.874 120.300 -0.022 0.000 2.274 166 Y HA -0.233 4.317 4.550 0.000 0.000 0.290 166 Y C 2.511 178.392 175.900 -0.031 0.000 1.145 166 Y CA 1.534 59.618 58.100 -0.026 0.000 1.203 166 Y CB -0.323 38.133 38.460 -0.008 0.000 0.984 166 Y HN 0.287 nan 8.280 nan 0.000 0.533 167 N N -0.226 118.544 118.700 0.115 0.000 2.494 167 N HA -0.073 4.667 4.740 0.000 0.000 0.182 167 N C -0.249 175.256 175.510 -0.008 0.000 1.076 167 N CA 0.319 53.403 53.050 0.055 0.000 0.908 167 N CB 0.103 38.626 38.487 0.060 0.000 0.967 167 N HN 0.126 nan 8.380 nan 0.000 0.449 168 T N 1.751 116.277 114.554 -0.048 0.000 2.834 168 T HA 0.107 4.457 4.350 0.000 0.000 0.298 168 T C -0.031 174.564 174.700 -0.175 0.000 0.966 168 T CA 0.210 62.248 62.100 -0.104 0.000 1.141 168 T CB 1.040 69.832 68.868 -0.127 0.000 0.905 168 T HN 0.013 nan 8.240 nan 0.000 0.535 169 K N 2.441 122.702 120.400 -0.232 0.000 2.201 169 K HA 0.504 4.824 4.320 0.000 0.000 0.278 169 K C -0.595 175.642 176.600 -0.605 0.000 1.027 169 K CA -0.449 55.599 56.287 -0.399 0.000 0.909 169 K CB 1.181 33.405 32.500 -0.461 0.000 1.062 169 K HN 0.314 nan 8.250 nan 0.000 0.465 170 V N 4.387 123.963 119.914 -0.564 0.000 2.472 170 V HA 0.346 4.466 4.120 0.000 0.000 0.290 170 V C -0.530 175.251 176.094 -0.521 0.000 1.037 170 V CA -0.815 61.136 62.300 -0.583 0.000 0.908 170 V CB 0.501 32.040 31.823 -0.473 0.000 0.985 170 V HN 0.574 nan 8.190 nan 0.000 0.454 171 Y N 1.553 121.795 120.300 -0.098 0.000 2.458 171 Y HA 0.614 5.164 4.550 0.000 0.000 0.322 171 Y C 0.861 176.850 175.900 0.150 0.000 1.259 171 Y CA -0.627 57.501 58.100 0.047 0.000 1.302 171 Y CB 0.692 39.199 38.460 0.078 0.000 1.314 171 Y HN 0.614 nan 8.280 nan 0.000 0.509 172 K N 0.330 120.915 120.400 0.309 0.000 2.326 172 K HA 0.519 4.839 4.320 0.000 0.000 0.275 172 K C -0.920 175.818 176.600 0.231 0.000 1.018 172 K CA -0.452 55.965 56.287 0.217 0.000 0.962 172 K CB -0.084 32.505 32.500 0.148 0.000 0.953 172 K HN 0.503 nan 8.250 nan 0.000 0.475 173 V N 1.869 121.890 119.914 0.179 0.000 2.328 173 V HA 0.539 4.659 4.120 0.000 0.000 0.278 173 V C 0.544 176.672 176.094 0.057 0.000 1.021 173 V CA -0.650 61.717 62.300 0.113 0.000 0.838 173 V CB 0.655 32.520 31.823 0.070 0.000 0.999 173 V HN 0.987 nan 8.190 nan 0.000 0.447 174 E N 3.098 123.323 120.200 0.042 0.000 2.152 174 E HA 0.638 4.988 4.350 0.000 0.000 0.285 174 E C 0.074 176.676 176.600 0.003 0.000 1.043 174 E CA 0.219 56.633 56.400 0.023 0.000 0.839 174 E CB 1.122 30.836 29.700 0.024 0.000 1.069 174 E HN 1.014 nan 8.360 nan 0.000 0.399 181 S N 0.380 116.066 115.700 -0.023 0.000 2.536 181 S HA 0.818 5.288 4.470 0.000 0.000 0.287 181 S C -0.654 173.958 174.600 0.020 0.000 1.101 181 S CA -0.311 57.888 58.200 -0.003 0.000 0.950 181 S CB 1.697 64.899 63.200 0.003 0.000 1.056 181 S HN 1.528 nan 8.310 nan 0.000 0.481 182 V N 3.424 123.365 119.914 0.044 0.000 2.407 182 V HA 0.414 4.534 4.120 0.000 0.000 0.278 182 V C 0.347 176.479 176.094 0.064 0.000 1.037 182 V CA -0.990 61.375 62.300 0.109 0.000 0.900 182 V CB 1.216 33.146 31.823 0.178 0.000 0.983 182 V HN 0.921 nan 8.190 nan 0.000 0.459 183 N N 4.187 122.940 118.700 0.089 0.000 2.558 183 N HA 0.213 4.953 4.740 0.000 0.000 0.233 183 N C 0.646 176.160 175.510 0.007 0.000 1.038 183 N CA -0.470 52.606 53.050 0.044 0.000 0.934 183 N CB 0.595 39.120 38.487 0.064 0.000 1.175 183 N HN 0.599 nan 8.380 nan 0.000 0.512 184 K N 1.649 121.953 120.400 -0.161 0.000 2.551 184 K HA -0.017 4.303 4.320 0.000 0.000 0.192 184 K C 0.156 176.577 176.600 -0.297 0.000 1.027 184 K CA 0.378 56.344 56.287 -0.535 0.000 1.059 184 K CB 0.061 32.212 32.500 -0.583 0.000 0.831 184 K HN 0.604 nan 8.250 nan 0.000 0.508 185 N N -0.558 118.121 118.700 -0.034 0.000 2.235 185 N HA 0.007 4.747 4.740 0.000 0.000 0.231 185 N C -0.494 175.088 175.510 0.120 0.000 1.177 185 N CA -0.038 53.047 53.050 0.058 0.000 0.874 185 N CB 0.363 38.860 38.487 0.018 0.000 1.097 185 N HN 0.025 nan 8.380 nan 0.000 0.518 186 E N 0.437 120.745 120.200 0.180 0.000 2.207 186 E HA 0.497 4.847 4.350 0.000 0.000 0.250 186 E C -0.962 175.770 176.600 0.219 0.000 0.890 186 E CA -0.863 55.634 56.400 0.161 0.000 0.749 186 E CB 0.854 30.621 29.700 0.112 0.000 1.193 186 E HN 0.164 nan 8.360 nan 0.000 0.423 187 V N 3.413 123.404 119.914 0.128 0.000 2.470 187 V HA 0.067 4.187 4.120 0.000 0.000 0.276 187 V C 1.290 177.357 176.094 -0.044 0.000 1.040 187 V CA 0.059 62.332 62.300 -0.046 0.000 1.008 187 V CB 1.135 32.891 31.823 -0.111 0.000 0.990 187 V HN 0.750 nan 8.190 nan 0.000 0.477 188 V N 4.278 124.150 119.914 -0.070 0.000 2.949 188 V HA 0.462 4.582 4.120 0.000 0.000 0.245 188 V C 1.104 177.162 176.094 -0.059 0.000 1.086 188 V CA 1.619 63.903 62.300 -0.027 0.000 1.097 188 V CB 0.485 32.325 31.823 0.028 0.000 0.762 188 V HN 1.026 nan 8.190 nan 0.000 0.470 189 G N -0.904 107.824 108.800 -0.120 0.000 2.435 189 G HA2 0.355 4.315 3.960 0.000 0.000 0.296 189 G HA3 0.355 4.315 3.960 0.000 0.000 0.296 189 G C -1.527 173.271 174.900 -0.171 0.000 1.240 189 G CA -0.630 44.400 45.100 -0.117 0.000 0.872 189 G HN 0.015 nan 8.290 nan 0.000 0.480 190 K N -0.761 119.548 120.400 -0.151 0.000 2.346 190 K HA 0.640 4.960 4.320 0.000 0.000 0.238 190 K C -0.983 175.493 176.600 -0.206 0.000 1.039 190 K CA -0.948 55.234 56.287 -0.176 0.000 0.861 190 K CB 2.022 34.447 32.500 -0.126 0.000 1.278 190 K HN 0.190 nan 8.250 nan 0.000 0.460 191 L N 2.913 123.993 121.223 -0.237 0.000 2.461 191 L HA 0.117 4.457 4.340 0.000 0.000 0.272 191 L C -1.929 174.803 176.870 -0.229 0.000 1.197 191 L CA -1.556 53.134 54.840 -0.251 0.000 0.836 191 L CB -0.273 41.624 42.059 -0.270 0.000 1.105 191 L HN 0.408 nan 8.230 nan 0.000 0.477 192 P HA 0.135 nan 4.420 nan 0.000 0.256 192 P C -0.893 176.280 177.300 -0.212 0.000 1.688 192 P CA 0.023 63.024 63.100 -0.164 0.000 1.162 192 P CB -0.158 31.474 31.700 -0.115 0.000 1.870 193 L N 3.134 124.194 121.223 -0.272 0.000 2.282 193 L HA 0.334 4.674 4.340 0.000 0.000 0.288 193 L C 1.572 178.284 176.870 -0.263 0.000 1.033 193 L CA -0.590 54.044 54.840 -0.343 0.000 0.807 193 L CB 1.082 42.740 42.059 -0.667 0.000 1.209 193 L HN 0.038 nan 8.230 nan 0.000 0.423 194 N N 1.843 120.322 118.700 -0.369 0.000 2.251 194 N HA -0.005 4.735 4.740 0.000 0.000 0.181 194 N C -0.793 174.486 175.510 -0.385 0.000 1.019 194 N CA 0.992 53.734 53.050 -0.512 0.000 0.862 194 N CB 0.269 38.197 38.487 -0.932 0.000 0.992 194 N HN 0.547 nan 8.380 nan 0.000 0.429 195 Y N -2.894 117.483 120.300 0.128 0.000 2.732 195 Y HA 0.486 5.036 4.550 0.000 0.000 0.342 195 Y C -2.935 173.121 175.900 0.260 0.000 1.203 195 Y CA -2.552 55.661 58.100 0.187 0.000 1.092 195 Y CB -0.037 38.481 38.460 0.098 0.000 1.345 195 Y HN -0.208 nan 8.280 nan 0.000 0.458 196 P HA 0.415 nan 4.420 nan 0.000 0.275 196 P C -0.919 176.542 177.300 0.268 0.000 1.266 196 P CA -0.232 63.059 63.100 0.317 0.000 0.793 196 P CB 1.993 33.727 31.700 0.056 0.000 1.074 197 V N -0.213 119.813 119.914 0.186 0.000 2.971 197 V HA 0.417 4.537 4.120 0.000 0.000 0.309 197 V C -0.185 175.966 176.094 0.096 0.000 1.130 197 V CA -0.718 61.664 62.300 0.136 0.000 0.964 197 V CB 2.485 34.400 31.823 0.152 0.000 1.029 197 V HN 0.513 nan 8.190 nan 0.000 0.427 198 V N 0.922 120.895 119.914 0.099 0.000 2.823 198 V HA 0.820 4.940 4.120 0.000 0.000 0.312 198 V C -0.425 175.749 176.094 0.133 0.000 1.072 198 V CA -0.444 61.911 62.300 0.091 0.000 0.937 198 V CB 2.038 33.893 31.823 0.054 0.000 1.013 198 V HN 0.779 nan 8.190 nan 0.000 0.430 199 T N 4.902 119.526 114.554 0.117 0.000 2.779 199 T HA 0.758 5.108 4.350 0.000 0.000 0.280 199 T C -0.638 174.188 174.700 0.209 0.000 0.987 199 T CA 0.023 62.205 62.100 0.136 0.000 0.966 199 T CB 1.121 70.036 68.868 0.079 0.000 0.933 199 T HN 0.593 nan 8.240 nan 0.000 0.442 200 I N 2.608 123.351 120.570 0.287 0.000 2.389 200 I HA 0.326 4.496 4.170 0.000 0.000 0.288 200 I C 0.112 176.408 176.117 0.299 0.000 0.999 200 I CA -0.089 61.429 61.300 0.363 0.000 1.129 200 I CB 1.893 40.141 38.000 0.414 0.000 1.288 200 I HN 0.497 nan 8.210 nan 0.000 0.444 201 S N 5.087 120.911 115.700 0.207 0.000 2.442 201 S HA 0.622 5.092 4.470 0.000 0.000 0.297 201 S C -0.384 174.270 174.600 0.091 0.000 1.131 201 S CA -0.607 57.664 58.200 0.119 0.000 1.092 201 S CB 1.296 64.531 63.200 0.057 0.000 0.998 201 S HN 0.279 nan 8.310 nan 0.000 0.478 202 V N 2.990 122.981 119.914 0.128 0.000 2.409 202 V HA 0.676 4.796 4.120 0.000 0.000 0.291 202 V C 0.177 176.315 176.094 0.073 0.000 1.020 202 V CA -0.789 61.571 62.300 0.100 0.000 0.848 202 V CB 1.253 33.177 31.823 0.167 0.000 0.990 202 V HN 0.953 nan 8.190 nan 0.000 0.430 203 A N 4.457 127.302 122.820 0.041 0.000 2.301 203 A HA 0.704 5.024 4.320 0.000 0.000 0.312 203 A C -0.074 177.550 177.584 0.067 0.000 1.182 203 A CA -0.643 51.426 52.037 0.053 0.000 0.826 203 A CB 0.694 19.726 19.000 0.054 0.000 1.134 203 A HN 0.890 nan 8.150 nan 0.000 0.501 204 K N 2.282 122.728 120.400 0.076 0.000 2.264 204 K HA 0.520 4.840 4.320 0.000 0.000 0.277 204 K C -1.487 175.186 176.600 0.121 0.000 1.067 204 K CA -0.184 56.156 56.287 0.087 0.000 0.900 204 K CB 0.872 33.410 32.500 0.063 0.000 1.124 204 K HN 0.316 nan 8.250 nan 0.000 0.469 205 V N 5.021 125.051 119.914 0.193 0.000 2.444 205 V HA 0.184 4.304 4.120 0.000 0.000 0.294 205 V C 0.293 176.562 176.094 0.291 0.000 1.022 205 V CA -0.459 61.995 62.300 0.257 0.000 0.850 205 V CB 0.743 32.822 31.823 0.427 0.000 0.992 205 V HN 1.178 nan 8.190 nan 0.000 0.426 206 D N 3.491 124.000 120.400 0.181 0.000 3.771 206 D HA -0.298 4.342 4.640 0.000 0.000 0.145 206 D C 1.354 177.676 176.300 0.037 0.000 0.892 206 D CA 2.325 56.405 54.000 0.133 0.000 1.080 206 D CB -0.172 40.774 40.800 0.243 0.000 0.498 206 D HN 0.807 nan 8.370 nan 0.000 0.499 207 K N -0.109 120.213 120.400 -0.130 0.000 2.437 207 K HA 0.198 4.518 4.320 0.000 0.000 0.205 207 K C -0.359 175.953 176.600 -0.480 0.000 1.026 207 K CA -0.130 55.958 56.287 -0.332 0.000 1.153 207 K CB 0.142 32.394 32.500 -0.413 0.000 0.863 207 K HN 0.369 nan 8.250 nan 0.000 0.502 208 Y N 0.846 121.192 120.300 0.077 0.000 2.487 208 Y HA 0.458 5.008 4.550 0.000 0.000 0.337 208 Y C -0.211 175.683 175.900 -0.011 0.000 1.076 208 Y CA -1.291 56.827 58.100 0.029 0.000 1.115 208 Y CB 1.627 40.116 38.460 0.049 0.000 1.235 208 Y HN -0.153 nan 8.280 nan 0.000 0.468 209 L N 2.837 124.115 121.223 0.092 0.000 2.322 209 L HA 0.736 5.076 4.340 0.000 0.000 0.281 209 L C -1.025 175.808 176.870 -0.062 0.000 1.014 209 L CA -0.952 53.903 54.840 0.026 0.000 0.815 209 L CB 1.665 43.739 42.059 0.025 0.000 1.247 209 L HN 0.351 nan 8.230 nan 0.000 0.421 210 V N 3.622 123.486 119.914 -0.083 0.000 2.638 210 V HA 0.385 4.505 4.120 0.000 0.000 0.306 210 V C -0.197 175.831 176.094 -0.110 0.000 1.052 210 V CA -0.623 61.574 62.300 -0.172 0.000 0.885 210 V CB 2.776 34.435 31.823 -0.274 0.000 0.999 210 V HN 0.396 nan 8.190 nan 0.000 0.424 211 V N 4.007 123.838 119.914 -0.139 0.000 2.607 211 V HA 0.323 4.443 4.120 0.000 0.000 0.289 211 V C 0.367 176.279 176.094 -0.305 0.000 1.053 211 V CA 0.016 62.212 62.300 -0.173 0.000 0.996 211 V CB 1.263 32.999 31.823 -0.146 0.000 0.995 211 V HN 1.143 nan 8.190 nan 0.000 0.476 212 D N 3.884 124.047 120.400 -0.394 0.000 3.082 212 D HA -0.121 4.519 4.640 0.000 0.000 0.234 212 D C -2.308 173.867 176.300 -0.208 0.000 1.159 212 D CA -0.071 53.656 54.000 -0.454 0.000 0.875 212 D CB -0.075 40.129 40.800 -0.993 0.000 0.946 212 D HN 0.382 nan 8.370 nan 0.000 0.411 213 P HA 0.123 nan 4.420 nan 0.000 0.271 213 P C 0.066 177.368 177.300 0.002 0.000 1.220 213 P CA -0.110 62.978 63.100 -0.020 0.000 0.768 213 P CB 0.725 32.438 31.700 0.021 0.000 0.848 214 D N 2.854 123.270 120.400 0.025 0.000 2.447 214 D HA -0.005 4.635 4.640 0.000 0.000 0.265 214 D C 1.348 177.686 176.300 0.065 0.000 1.250 214 D CA -0.530 53.493 54.000 0.039 0.000 1.046 214 D CB -0.139 40.683 40.800 0.037 0.000 1.095 214 D HN 0.051 nan 8.370 nan 0.000 0.555 215 L N 0.012 121.279 121.223 0.074 0.000 1.990 215 L HA -0.170 4.170 4.340 0.000 0.000 0.213 215 L C 1.637 178.543 176.870 0.059 0.000 1.072 215 L CA 2.045 56.938 54.840 0.087 0.000 0.755 215 L CB -0.984 41.126 42.059 0.085 0.000 0.889 215 L HN 0.391 nan 8.230 nan 0.000 0.432 216 D N -0.631 119.795 120.400 0.043 0.000 2.123 216 D HA -0.192 4.448 4.640 0.000 0.000 0.196 216 D C 2.159 178.480 176.300 0.036 0.000 0.992 216 D CA 1.367 55.382 54.000 0.025 0.000 0.833 216 D CB 0.022 40.828 40.800 0.010 0.000 0.954 216 D HN 0.483 nan 8.370 nan 0.000 0.455 217 E N 0.475 120.714 120.200 0.065 0.000 2.077 217 E HA -0.145 4.205 4.350 0.000 0.000 0.193 217 E C 1.999 178.652 176.600 0.088 0.000 0.989 217 E CA 0.693 57.156 56.400 0.104 0.000 0.800 217 E CB 0.014 29.806 29.700 0.154 0.000 0.746 217 E HN 0.371 nan 8.360 nan 0.000 0.452 218 E N 0.181 120.426 120.200 0.075 0.000 2.150 218 E HA -0.140 4.210 4.350 0.000 0.000 0.193 218 E C 2.128 178.760 176.600 0.053 0.000 0.985 218 E CA 1.228 57.671 56.400 0.071 0.000 0.814 218 E CB 0.045 29.799 29.700 0.090 0.000 0.752 218 E HN 0.204 nan 8.360 nan 0.000 0.466 219 S N 0.643 116.367 115.700 0.040 0.000 2.461 219 S HA -0.069 4.401 4.470 0.000 0.000 0.228 219 S C 1.968 176.579 174.600 0.018 0.000 1.005 219 S CA 0.598 58.809 58.200 0.019 0.000 0.942 219 S CB -0.419 62.784 63.200 0.005 0.000 0.776 219 S HN 0.419 nan 8.310 nan 0.000 0.514 220 I N -0.822 119.764 120.570 0.027 0.000 4.070 220 I HA 0.376 4.546 4.170 0.000 0.000 0.328 220 I C 0.858 177.004 176.117 0.048 0.000 1.298 220 I CA -0.754 60.560 61.300 0.023 0.000 1.173 220 I CB -0.175 37.825 38.000 -0.001 0.000 1.051 220 I HN 0.232 nan 8.210 nan 0.000 0.409 221 M N 0.801 120.440 119.600 0.065 0.000 2.245 221 M HA 0.217 4.697 4.480 0.000 0.000 0.330 221 M C 0.072 176.406 176.300 0.057 0.000 1.098 221 M CA 0.393 55.741 55.300 0.080 0.000 1.172 221 M CB 0.641 33.291 32.600 0.082 0.000 1.467 221 M HN -0.092 nan 8.290 nan 0.000 0.454 222 D N 1.976 122.412 120.400 0.059 0.000 2.103 222 D HA 0.223 4.863 4.640 0.000 0.000 0.199 222 D C 0.434 176.755 176.300 0.034 0.000 0.978 222 D CA 1.709 55.734 54.000 0.041 0.000 0.829 222 D CB 0.096 40.920 40.800 0.040 0.000 0.981 222 D HN 0.756 nan 8.370 nan 0.000 0.464 223 A N -0.758 122.085 122.820 0.039 0.000 2.566 223 A HA 0.549 4.869 4.320 0.000 0.000 0.290 223 A C -1.408 176.196 177.584 0.033 0.000 1.071 223 A CA -0.861 51.193 52.037 0.028 0.000 0.658 223 A CB 1.297 20.308 19.000 0.019 0.000 1.285 223 A HN 0.055 nan 8.150 nan 0.000 0.427 224 K N -0.005 120.408 120.400 0.021 0.000 2.444 224 K HA 0.896 5.216 4.320 0.000 0.000 0.252 224 K C -1.385 175.207 176.600 -0.014 0.000 0.993 224 K CA -0.679 55.620 56.287 0.020 0.000 0.847 224 K CB 2.316 34.831 32.500 0.025 0.000 1.340 224 K HN 0.948 nan 8.250 nan 0.000 0.446 225 I N 0.924 121.481 120.570 -0.022 0.000 2.569 225 I HA 0.303 4.473 4.170 0.000 0.000 0.290 225 I C -1.598 174.399 176.117 -0.200 0.000 1.088 225 I CA -0.389 60.821 61.300 -0.149 0.000 1.047 225 I CB 2.381 40.285 38.000 -0.160 0.000 1.237 225 I HN 0.778 nan 8.210 nan 0.000 0.421 226 S N 6.955 122.461 115.700 -0.322 0.000 2.449 226 S HA 0.613 5.083 4.470 0.000 0.000 0.310 226 S C -0.938 173.423 174.600 -0.398 0.000 1.096 226 S CA -0.328 57.754 58.200 -0.198 0.000 1.095 226 S CB 0.800 63.947 63.200 -0.090 0.000 1.007 226 S HN 0.374 nan 8.310 nan 0.000 0.474 227 F N 1.368 121.306 119.950 -0.021 0.000 2.458 227 F HA 0.490 5.017 4.527 -0.000 0.000 0.336 227 F C 0.786 176.430 175.800 -0.260 0.000 1.114 227 F CA -0.570 57.324 58.000 -0.177 0.000 0.987 227 F CB 1.684 40.584 39.000 -0.167 0.000 1.130 227 F HN 0.338 nan 8.300 nan 0.000 0.458 228 S N 2.556 118.121 115.700 -0.225 0.000 2.451 228 S HA 0.618 5.088 4.470 0.000 0.000 0.301 228 S C -1.347 173.038 174.600 -0.359 0.000 1.116 228 S CA -0.571 57.528 58.200 -0.168 0.000 1.093 228 S CB 0.563 63.720 63.200 -0.072 0.000 1.017 228 S HN 0.417 nan 8.310 nan 0.000 0.482 229 Y N 0.834 121.165 120.300 0.052 0.000 2.462 229 Y HA 0.459 5.009 4.550 0.000 0.000 0.346 229 Y C 1.028 176.902 175.900 -0.043 0.000 0.976 229 Y CA -0.981 57.121 58.100 0.004 0.000 1.044 229 Y CB 1.550 40.007 38.460 -0.005 0.000 1.230 229 Y HN 0.625 nan 8.280 nan 0.000 0.455 230 T N -1.416 113.165 114.554 0.045 0.000 2.881 230 T HA 0.272 4.622 4.350 0.000 0.000 0.278 230 T C -2.182 172.435 174.700 -0.138 0.000 0.982 230 T CA -2.138 59.856 62.100 -0.176 0.000 0.989 230 T CB 1.515 70.103 68.868 -0.466 0.000 1.058 230 T HN 0.308 nan 8.240 nan 0.000 0.529 231 P HA -0.017 nan 4.420 nan 0.000 0.220 231 P C 0.851 178.087 177.300 -0.106 0.000 1.148 231 P CA 0.793 63.824 63.100 -0.116 0.000 0.803 231 P CB -0.045 31.605 31.700 -0.083 0.000 0.782 232 D N -1.409 118.908 120.400 -0.138 0.000 2.378 232 D HA -0.030 4.610 4.640 0.000 0.000 0.227 232 D C 0.330 176.599 176.300 -0.052 0.000 1.012 232 D CA 0.228 54.177 54.000 -0.084 0.000 0.905 232 D CB -0.512 40.239 40.800 -0.082 0.000 0.895 232 D HN -0.227 nan 8.370 nan 0.000 0.532 233 L N -0.691 120.511 121.223 -0.035 0.000 3.717 233 L HA -0.262 4.078 4.340 0.000 0.000 0.411 233 L C 0.281 177.233 176.870 0.136 0.000 1.233 233 L CA 0.733 55.587 54.840 0.024 0.000 0.917 233 L CB -2.004 40.003 42.059 -0.086 0.000 1.902 233 L HN 0.125 nan 8.230 nan 0.000 0.894 234 K N 0.128 120.588 120.400 0.100 0.000 2.205 234 K HA 0.551 4.871 4.320 0.000 0.000 0.279 234 K C 0.448 177.110 176.600 0.103 0.000 1.027 234 K CA -0.649 55.688 56.287 0.084 0.000 0.932 234 K CB 0.664 33.171 32.500 0.012 0.000 1.032 234 K HN 0.233 nan 8.250 nan 0.000 0.466 235 I N 3.903 124.500 120.570 0.045 0.000 2.474 235 I HA 0.020 4.190 4.170 0.000 0.000 0.287 235 I C 0.600 176.676 176.117 -0.067 0.000 1.048 235 I CA -0.173 61.065 61.300 -0.105 0.000 1.383 235 I CB 1.341 39.309 38.000 -0.055 0.000 1.412 235 I HN 0.435 nan 8.210 nan 0.000 0.531 236 V N 4.281 124.132 119.914 -0.106 0.000 3.432 236 V HA 0.424 4.544 4.120 0.000 0.000 0.290 236 V C 0.227 176.290 176.094 -0.052 0.000 1.591 236 V CA 0.339 62.609 62.300 -0.050 0.000 1.069 236 V CB 1.016 32.823 31.823 -0.027 0.000 0.892 236 V HN 0.955 nan 8.190 nan 0.000 0.436 237 G N 0.414 109.162 108.800 -0.088 0.000 2.633 237 G HA2 0.573 4.533 3.960 0.000 0.000 0.299 237 G HA3 0.573 4.533 3.960 0.000 0.000 0.299 237 G C -1.737 173.083 174.900 -0.133 0.000 1.501 237 G CA -0.413 44.636 45.100 -0.085 0.000 0.887 237 G HN 0.035 nan 8.290 nan 0.000 0.561 238 I N 0.358 120.839 120.570 -0.148 0.000 2.619 238 I HA 0.565 4.735 4.170 0.000 0.000 0.292 238 I C -0.722 175.261 176.117 -0.224 0.000 1.100 238 I CA -0.845 60.291 61.300 -0.272 0.000 1.043 238 I CB 2.708 40.538 38.000 -0.283 0.000 1.239 238 I HN 0.471 nan 8.210 nan 0.000 0.420 239 Q N 5.724 125.362 119.800 -0.270 0.000 2.295 239 Q HA 0.304 4.644 4.340 0.000 0.000 0.259 239 Q C -1.174 174.717 176.000 -0.182 0.000 0.966 239 Q CA -0.644 55.054 55.803 -0.174 0.000 0.763 239 Q CB 1.743 30.413 28.738 -0.113 0.000 1.283 239 Q HN 0.512 nan 8.270 nan 0.000 0.445 240 K N 1.869 122.182 120.400 -0.144 0.000 2.202 240 K HA 0.598 4.918 4.320 0.000 0.000 0.264 240 K C -0.998 175.566 176.600 -0.061 0.000 1.010 240 K CA -0.044 56.181 56.287 -0.103 0.000 0.940 240 K CB 1.052 33.508 32.500 -0.073 0.000 0.983 240 K HN 0.570 nan 8.250 nan 0.000 0.475 241 S N 0.806 116.483 115.700 -0.039 0.000 2.533 241 S HA 0.710 5.180 4.470 0.000 0.000 0.271 241 S C -1.367 173.232 174.600 -0.002 0.000 1.143 241 S CA 0.289 58.479 58.200 -0.017 0.000 0.891 241 S CB 1.437 64.629 63.200 -0.012 0.000 1.105 241 S HN 1.117 nan 8.310 nan 0.000 0.468 242 G N 2.832 111.635 108.800 0.005 0.000 2.539 242 G HA2 -0.037 3.923 3.960 0.000 0.000 0.686 242 G HA3 -0.037 3.923 3.960 0.000 0.000 0.686 242 G C -0.357 174.547 174.900 0.007 0.000 1.258 242 G CA -0.337 44.769 45.100 0.011 0.000 0.846 242 G HN 0.700 nan 8.290 nan 0.000 0.647 243 K N -0.109 120.296 120.400 0.009 0.000 2.439 243 K HA 0.233 4.553 4.320 0.000 0.000 0.197 243 K C 1.708 178.312 176.600 0.007 0.000 1.041 243 K CA 1.192 57.483 56.287 0.006 0.000 0.970 243 K CB 0.090 32.593 32.500 0.006 0.000 0.773 243 K HN 0.843 nan 8.250 nan 0.000 0.479 244 G N -0.307 108.500 108.800 0.011 0.000 2.705 244 G HA2 0.410 4.370 3.960 0.000 0.000 0.299 244 G HA3 0.410 4.370 3.960 0.000 0.000 0.299 244 G C -0.619 174.287 174.900 0.010 0.000 1.315 244 G CA -0.588 44.520 45.100 0.012 0.000 1.045 244 G HN 0.169 nan 8.290 nan 0.000 0.517 245 S N -1.731 113.976 115.700 0.011 0.000 2.759 245 S HA 0.841 5.311 4.470 0.000 0.000 0.310 245 S C -0.450 174.159 174.600 0.015 0.000 1.123 245 S CA -0.727 57.479 58.200 0.010 0.000 0.959 245 S CB 1.935 65.139 63.200 0.008 0.000 1.172 245 S HN 0.639 nan 8.310 nan 0.000 0.539 246 M N 1.955 121.564 119.600 0.015 0.000 2.365 246 M HA 0.369 4.849 4.480 0.000 0.000 0.287 246 M C -0.635 175.677 176.300 0.020 0.000 1.154 246 M CA -0.379 54.934 55.300 0.022 0.000 0.941 246 M CB 2.435 35.052 32.600 0.029 0.000 1.704 246 M HN 1.079 nan 8.290 nan 0.000 0.479 247 S N 2.776 118.487 115.700 0.019 0.000 2.614 247 S HA 0.393 4.863 4.470 0.000 0.000 0.265 247 S C 1.051 175.665 174.600 0.024 0.000 1.303 247 S CA -0.732 57.478 58.200 0.016 0.000 1.000 247 S CB 0.708 63.912 63.200 0.008 0.000 0.935 247 S HN 0.792 nan 8.310 nan 0.000 0.551 248 L N 0.854 122.090 121.223 0.021 0.000 1.990 248 L HA -0.240 4.100 4.340 0.000 0.000 0.213 248 L C 3.062 179.949 176.870 0.029 0.000 1.072 248 L CA 1.923 56.779 54.840 0.026 0.000 0.755 248 L CB -0.867 41.203 42.059 0.018 0.000 0.889 248 L HN 0.771 nan 8.230 nan 0.000 0.432 249 Q N -0.430 119.381 119.800 0.018 0.000 2.124 249 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 249 Q C 1.893 177.906 176.000 0.021 0.000 0.977 249 Q CA 1.413 57.224 55.803 0.014 0.000 0.850 249 Q CB -0.184 28.556 28.738 0.003 0.000 0.901 249 Q HN 0.495 nan 8.270 nan 0.000 0.429 250 D N 0.816 121.231 120.400 0.025 0.000 2.104 250 D HA -0.164 4.476 4.640 0.000 0.000 0.194 250 D C 1.856 178.198 176.300 0.069 0.000 0.994 250 D CA 1.123 55.145 54.000 0.037 0.000 0.830 250 D CB -0.157 40.664 40.800 0.035 0.000 0.959 250 D HN 0.270 nan 8.370 nan 0.000 0.452 251 I N 0.826 121.449 120.570 0.087 0.000 2.252 251 I HA -0.213 3.957 4.170 0.000 0.000 0.245 251 I C 2.248 178.444 176.117 0.132 0.000 1.102 251 I CA 0.867 62.260 61.300 0.155 0.000 1.385 251 I CB -0.184 37.903 38.000 0.144 0.000 1.064 251 I HN -0.074 nan 8.210 nan 0.000 0.414 252 D N 0.989 121.430 120.400 0.068 0.000 2.106 252 D HA -0.251 4.389 4.640 0.000 0.000 0.191 252 D C 2.161 178.456 176.300 -0.009 0.000 0.997 252 D CA 1.796 55.812 54.000 0.026 0.000 0.834 252 D CB -0.067 40.743 40.800 0.017 0.000 0.956 252 D HN 0.357 nan 8.370 nan 0.000 0.448 253 Q N -0.280 119.521 119.800 0.001 0.000 2.124 253 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 253 Q C 2.249 178.233 176.000 -0.027 0.000 0.977 253 Q CA 1.438 57.232 55.803 -0.015 0.000 0.850 253 Q CB -0.153 28.583 28.738 -0.003 0.000 0.901 253 Q HN 0.332 nan 8.270 nan 0.000 0.429 254 A N 1.341 124.172 122.820 0.018 0.000 1.908 254 A HA -0.278 4.042 4.320 0.000 0.000 0.218 254 A C 1.934 179.422 177.584 -0.159 0.000 1.181 254 A CA 1.954 54.025 52.037 0.057 0.000 0.627 254 A CB -0.563 18.587 19.000 0.250 0.000 0.818 254 A HN 0.464 nan 8.150 nan 0.000 0.445 255 E N 0.523 120.470 120.200 -0.422 0.000 2.107 255 E HA -0.163 4.187 4.350 0.000 0.000 0.191 255 E C 1.597 177.967 176.600 -0.383 0.000 0.982 255 E CA 1.610 57.466 56.400 -0.907 0.000 0.809 255 E CB -0.501 28.593 29.700 -1.010 0.000 0.756 255 E HN 0.495 nan 8.360 nan 0.000 0.459 256 N N 0.192 118.765 118.700 -0.211 0.000 2.036 256 N HA -0.138 4.602 4.740 0.000 0.000 0.195 256 N C 1.738 177.171 175.510 -0.129 0.000 1.037 256 N CA 2.298 55.265 53.050 -0.138 0.000 0.855 256 N CB -0.876 37.559 38.487 -0.087 0.000 1.033 256 N HN 0.335 nan 8.380 nan 0.000 0.423 257 T N 1.250 115.744 114.554 -0.101 0.000 2.708 257 T HA -0.061 4.289 4.350 0.000 0.000 0.266 257 T C 2.000 176.666 174.700 -0.056 0.000 1.037 257 T CA 1.455 63.517 62.100 -0.062 0.000 1.146 257 T CB -0.451 68.399 68.868 -0.030 0.000 0.865 257 T HN 0.357 nan 8.240 nan 0.000 0.435 258 A N 1.752 124.535 122.820 -0.062 0.000 1.883 258 A HA -0.181 4.139 4.320 0.000 0.000 0.217 258 A C 2.302 179.823 177.584 -0.106 0.000 1.186 258 A CA 2.134 54.191 52.037 0.034 0.000 0.624 258 A CB -0.660 18.407 19.000 0.111 0.000 0.822 258 A HN 0.445 nan 8.150 nan 0.000 0.444 259 R N 0.100 120.421 120.500 -0.299 0.000 2.075 259 R HA -0.126 4.214 4.340 0.000 0.000 0.232 259 R C 2.452 178.520 176.300 -0.387 0.000 1.126 259 R CA 1.986 57.697 56.100 -0.649 0.000 0.963 259 R CB -0.299 29.701 30.300 -0.500 0.000 0.858 259 R HN 0.655 nan 8.270 nan 0.000 0.435 260 S N -1.189 114.382 115.700 -0.215 0.000 2.428 260 S HA -0.066 4.404 4.470 0.000 0.000 0.230 260 S C 1.744 176.280 174.600 -0.106 0.000 1.014 260 S CA 1.372 59.485 58.200 -0.145 0.000 0.957 260 S CB -0.149 62.993 63.200 -0.097 0.000 0.784 260 S HN 0.325 nan 8.310 nan 0.000 0.499 261 T N 2.566 117.077 114.554 -0.071 0.000 2.821 261 T HA 0.155 4.505 4.350 0.000 0.000 0.267 261 T C 2.230 176.902 174.700 -0.048 0.000 1.046 261 T CA 1.192 63.294 62.100 0.003 0.000 1.139 261 T CB -0.813 68.130 68.868 0.126 0.000 0.871 261 T HN 0.626 nan 8.240 nan 0.000 0.454 262 A N 1.317 124.064 122.820 -0.122 0.000 1.948 262 A HA -0.123 4.197 4.320 0.000 0.000 0.220 262 A C 2.553 180.051 177.584 -0.143 0.000 1.177 262 A CA 1.711 53.657 52.037 -0.151 0.000 0.636 262 A CB -1.149 17.636 19.000 -0.359 0.000 0.815 262 A HN 0.383 nan 8.150 nan 0.000 0.449 263 V N -0.066 119.755 119.914 -0.155 0.000 2.287 263 V HA -0.316 3.804 4.120 0.000 0.000 0.248 263 V C 2.420 178.459 176.094 -0.091 0.000 1.053 263 V CA 2.487 64.716 62.300 -0.118 0.000 1.027 263 V CB -0.824 30.933 31.823 -0.110 0.000 0.646 263 V HN 0.573 nan 8.190 nan 0.000 0.447 264 K N -0.193 120.158 120.400 -0.082 0.000 2.026 264 K HA -0.159 4.161 4.320 0.000 0.000 0.208 264 K C 2.108 178.651 176.600 -0.094 0.000 1.048 264 K CA 1.435 57.680 56.287 -0.069 0.000 0.929 264 K CB -0.427 32.047 32.500 -0.043 0.000 0.713 264 K HN 0.253 nan 8.250 nan 0.000 0.439 265 L N 1.273 122.413 121.223 -0.138 0.000 2.093 265 L HA -0.095 4.245 4.340 0.000 0.000 0.208 265 L C 1.845 178.638 176.870 -0.129 0.000 1.085 265 L CA 1.408 56.126 54.840 -0.204 0.000 0.755 265 L CB -0.261 41.585 42.059 -0.355 0.000 0.904 265 L HN 0.136 nan 8.230 nan 0.000 0.435 266 L N -0.788 120.376 121.223 -0.098 0.000 2.046 266 L HA -0.239 4.101 4.340 0.000 0.000 0.208 266 L C 2.512 179.341 176.870 -0.068 0.000 1.077 266 L CA 1.506 56.303 54.840 -0.071 0.000 0.747 266 L CB -0.520 41.503 42.059 -0.060 0.000 0.896 266 L HN 0.331 nan 8.230 nan 0.000 0.432 267 E N -0.384 119.774 120.200 -0.070 0.000 2.085 267 E HA -0.274 4.076 4.350 0.000 0.000 0.194 267 E C 2.132 178.690 176.600 -0.069 0.000 0.994 267 E CA 1.326 57.687 56.400 -0.066 0.000 0.801 267 E CB -0.004 29.659 29.700 -0.063 0.000 0.743 267 E HN 0.456 nan 8.360 nan 0.000 0.453 268 E N 0.301 120.465 120.200 -0.061 0.000 2.072 268 E HA -0.173 4.177 4.350 0.000 0.000 0.190 268 E C 2.154 178.775 176.600 0.035 0.000 0.982 268 E CA 0.349 56.726 56.400 -0.039 0.000 0.803 268 E CB 0.040 29.731 29.700 -0.016 0.000 0.755 268 E HN 0.064 nan 8.360 nan 0.000 0.453 269 L N 1.809 123.046 121.223 0.022 0.000 2.012 269 L HA -0.230 4.110 4.340 0.000 0.000 0.210 269 L C 1.914 178.777 176.870 -0.010 0.000 1.073 269 L CA 1.934 56.795 54.840 0.035 0.000 0.748 269 L CB -0.283 41.755 42.059 -0.036 0.000 0.891 269 L HN -0.053 nan 8.230 nan 0.000 0.431 270 K N -0.621 119.738 120.400 -0.069 0.000 2.057 270 K HA -0.209 4.111 4.320 0.000 0.000 0.207 270 K C 2.178 178.721 176.600 -0.094 0.000 1.049 270 K CA 1.698 57.921 56.287 -0.107 0.000 0.931 270 K CB -0.198 32.243 32.500 -0.098 0.000 0.714 270 K HN 0.293 nan 8.250 nan 0.000 0.440 271 K N 0.099 120.435 120.400 -0.108 0.000 2.044 271 K HA -0.205 4.115 4.320 0.000 0.000 0.210 271 K C 1.999 178.496 176.600 -0.172 0.000 1.049 271 K CA 1.830 58.021 56.287 -0.161 0.000 0.927 271 K CB -0.207 32.153 32.500 -0.232 0.000 0.713 271 K HN 0.307 nan 8.250 nan 0.000 0.443 272 H N -0.103 118.931 119.070 -0.060 0.000 2.421 272 H HA -0.040 4.516 4.556 0.000 0.000 0.298 272 H C 1.618 176.914 175.328 -0.053 0.000 1.087 272 H CA 1.151 57.170 56.048 -0.048 0.000 1.330 272 H CB 0.108 29.843 29.762 -0.046 0.000 1.388 272 H HN 0.073 nan 8.280 nan 0.000 0.526 273 L N -0.799 120.436 121.223 0.020 0.000 2.558 273 L HA 0.165 4.505 4.340 0.000 0.000 0.225 273 L C 1.086 177.928 176.870 -0.046 0.000 1.128 273 L CA 0.355 55.169 54.840 -0.044 0.000 0.868 273 L CB 0.129 42.072 42.059 -0.193 0.000 1.006 273 L HN 0.468 nan 8.230 nan 0.000 0.454 274 G N 1.458 110.230 108.800 -0.045 0.000 2.298 274 G HA2 -0.278 3.682 3.960 0.000 0.000 0.287 274 G HA3 -0.278 3.682 3.960 0.000 0.000 0.287 274 G C 0.409 175.278 174.900 -0.052 0.000 1.075 274 G CA 0.231 45.308 45.100 -0.040 0.000 0.960 274 G HN 0.287 nan 8.290 nan 0.000 0.502 275 I N 0.000 120.521 120.570 -0.081 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.241 61.300 -0.099 0.000 1.566 275 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494