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 2c38_1_I DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPLAYETFEP DATA SEQUENCE GPPDENAIEL 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 S N 2.766 118.459 115.700 -0.012 0.000 2.525 2 S HA 0.908 5.378 4.470 -0.000 0.000 0.278 2 S C -0.737 173.855 174.600 -0.013 0.000 1.234 2 S CA 0.250 58.441 58.200 -0.015 0.000 1.058 2 S CB 0.926 64.117 63.200 -0.015 0.000 0.983 2 S HN 0.867 nan 8.310 nan 0.000 0.495 3 S N 2.717 118.408 115.700 -0.015 0.000 2.556 3 S HA 0.504 4.974 4.470 -0.000 0.000 0.271 3 S C -0.680 173.912 174.600 -0.013 0.000 1.135 3 S CA -0.957 57.235 58.200 -0.013 0.000 0.858 3 S CB 0.785 63.978 63.200 -0.011 0.000 1.114 3 S HN 0.662 nan 8.310 nan 0.000 0.468 4 T N 4.159 118.707 114.554 -0.010 0.000 2.866 4 T HA 0.213 4.563 4.350 -0.000 0.000 0.293 4 T C -2.175 172.520 174.700 -0.009 0.000 1.005 4 T CA -0.200 61.895 62.100 -0.008 0.000 1.162 4 T CB -0.671 68.194 68.868 -0.005 0.000 0.968 4 T HN 0.577 nan 8.240 nan 0.000 0.530 5 P HA 0.114 nan 4.420 nan 0.000 0.266 5 P C 0.687 177.985 177.300 -0.002 0.000 1.215 5 P CA -0.201 62.892 63.100 -0.011 0.000 0.763 5 P CB 0.871 32.563 31.700 -0.014 0.000 0.806 6 S N 3.301 118.999 115.700 -0.002 0.000 2.421 6 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 6 S C 1.463 176.069 174.600 0.009 0.000 1.035 6 S CA 0.710 58.912 58.200 0.003 0.000 0.953 6 S CB -1.126 62.074 63.200 -0.001 0.000 0.810 6 S HN 0.464 nan 8.310 nan 0.000 0.497 7 N N 2.258 120.965 118.700 0.012 0.000 2.258 7 N HA -0.075 4.665 4.740 -0.000 0.000 0.187 7 N C 1.013 176.547 175.510 0.041 0.000 1.012 7 N CA 1.085 54.150 53.050 0.025 0.000 0.870 7 N CB -1.682 36.825 38.487 0.033 0.000 0.977 7 N HN 0.716 nan 8.380 nan 0.000 0.434 8 Q N 0.330 120.154 119.800 0.039 0.000 3.892 8 Q HA -0.036 4.304 4.340 -0.000 0.000 0.387 8 Q C 0.538 176.567 176.000 0.049 0.000 1.062 8 Q CA 1.075 56.904 55.803 0.043 0.000 1.333 8 Q CB -2.361 26.391 28.738 0.023 0.000 0.993 8 Q HN 0.794 nan 8.270 nan 0.000 0.454 9 N N 0.777 119.526 118.700 0.080 0.000 3.063 9 N HA 0.435 5.175 4.740 -0.000 0.000 0.327 9 N C 0.992 176.534 175.510 0.052 0.000 1.225 9 N CA 0.475 53.573 53.050 0.080 0.000 1.184 9 N CB -1.124 37.452 38.487 0.148 0.000 1.438 9 N HN 2.068 nan 8.380 nan 0.000 0.555 10 I N 0.248 120.839 120.570 0.034 0.000 3.581 10 I HA 0.093 4.263 4.170 -0.000 0.000 0.304 10 I C 0.890 177.019 176.117 0.020 0.000 1.244 10 I CA 0.494 61.808 61.300 0.023 0.000 1.418 10 I CB -1.481 36.529 38.000 0.016 0.000 1.503 10 I HN 0.784 nan 8.210 nan 0.000 0.571 11 I N 8.232 128.813 120.570 0.018 0.000 2.436 11 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 11 I C -1.364 174.756 176.117 0.005 0.000 1.083 11 I CA -1.627 59.681 61.300 0.013 0.000 1.372 11 I CB 0.883 38.891 38.000 0.012 0.000 1.408 11 I HN 0.609 nan 8.210 nan 0.000 0.516 12 P HA -0.027 nan 4.420 nan 0.000 0.269 12 P C 0.894 178.191 177.300 -0.005 0.000 1.205 12 P CA 0.052 63.152 63.100 -0.001 0.000 0.780 12 P CB 0.488 32.187 31.700 -0.002 0.000 0.858 13 I N 0.381 120.949 120.570 -0.004 0.000 2.118 13 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 13 I C 1.876 177.986 176.117 -0.013 0.000 1.070 13 I CA 1.653 62.949 61.300 -0.006 0.000 1.327 13 I CB -0.897 37.101 38.000 -0.003 0.000 1.034 13 I HN 0.243 nan 8.210 nan 0.000 0.405 14 I N 1.033 121.596 120.570 -0.013 0.000 2.118 14 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 14 I C 2.627 178.727 176.117 -0.029 0.000 1.070 14 I CA 1.838 63.127 61.300 -0.018 0.000 1.327 14 I CB -0.722 37.270 38.000 -0.014 0.000 1.034 14 I HN 0.172 nan 8.210 nan 0.000 0.405 15 K N 0.991 121.374 120.400 -0.028 0.000 2.152 15 K HA -0.250 4.070 4.320 -0.000 0.000 0.206 15 K C 2.232 178.795 176.600 -0.061 0.000 1.048 15 K CA 1.519 57.783 56.287 -0.039 0.000 0.933 15 K CB -0.088 32.395 32.500 -0.028 0.000 0.721 15 K HN 0.195 nan 8.250 nan 0.000 0.447 16 K N 0.577 120.946 120.400 -0.052 0.000 2.026 16 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 16 K C 1.841 178.382 176.600 -0.099 0.000 1.048 16 K CA 1.915 58.161 56.287 -0.069 0.000 0.929 16 K CB -0.028 32.451 32.500 -0.035 0.000 0.713 16 K HN 0.073 nan 8.250 nan 0.000 0.439 17 E N 0.497 120.656 120.200 -0.067 0.000 2.048 17 E HA -0.197 4.153 4.350 -0.000 0.000 0.202 17 E C 1.934 178.471 176.600 -0.106 0.000 1.021 17 E CA 2.124 58.485 56.400 -0.065 0.000 0.825 17 E CB -0.247 29.430 29.700 -0.038 0.000 0.756 17 E HN 0.226 nan 8.360 nan 0.000 0.454 18 S N -0.074 115.566 115.700 -0.100 0.000 2.381 18 S HA -0.239 4.231 4.470 -0.000 0.000 0.230 18 S C 2.006 176.493 174.600 -0.187 0.000 1.052 18 S CA 1.629 59.763 58.200 -0.111 0.000 1.068 18 S CB -0.467 62.681 63.200 -0.087 0.000 0.918 18 S HN 0.254 nan 8.310 nan 0.000 0.448 19 I N 0.855 121.263 120.570 -0.272 0.000 2.286 19 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 19 I C 2.171 177.788 176.117 -0.834 0.000 1.104 19 I CA 0.765 61.755 61.300 -0.517 0.000 1.397 19 I CB -0.536 37.158 38.000 -0.509 0.000 1.072 19 I HN 0.138 nan 8.210 nan 0.000 0.417 20 V N 0.250 119.841 119.914 -0.539 0.000 2.358 20 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 20 V C 2.545 178.524 176.094 -0.192 0.000 1.047 20 V CA 2.088 64.177 62.300 -0.351 0.000 1.035 20 V CB -0.668 31.127 31.823 -0.046 0.000 0.658 20 V HN 0.364 nan 8.190 nan 0.000 0.452 21 S N 0.108 115.728 115.700 -0.134 0.000 2.400 21 S HA -0.135 4.335 4.470 -0.000 0.000 0.232 21 S C 1.876 176.428 174.600 -0.081 0.000 1.025 21 S CA 1.470 59.629 58.200 -0.068 0.000 0.993 21 S CB -0.358 62.811 63.200 -0.051 0.000 0.808 21 S HN 0.466 nan 8.310 nan 0.000 0.478 22 L N -0.122 121.022 121.223 -0.131 0.000 2.072 22 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 22 L C 2.151 179.031 176.870 0.016 0.000 1.079 22 L CA 0.937 55.740 54.840 -0.062 0.000 0.752 22 L CB -0.509 41.509 42.059 -0.069 0.000 0.906 22 L HN 0.246 nan 8.230 nan 0.000 0.436 23 F N 0.634 120.406 119.950 -0.296 0.000 2.161 23 F HA -0.241 4.286 4.527 0.000 0.000 0.300 23 F C 2.602 177.966 175.800 -0.728 0.000 1.089 23 F CA 1.264 58.928 58.000 -0.560 0.000 1.282 23 F CB -0.877 37.636 39.000 -0.812 0.000 1.010 23 F HN 0.259 nan 8.300 nan 0.000 0.485 24 E N 0.323 120.328 120.200 -0.325 0.000 2.204 24 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 24 E C 1.311 177.901 176.600 -0.017 0.000 0.990 24 E CA 0.895 57.240 56.400 -0.091 0.000 0.821 24 E CB 0.124 29.866 29.700 0.069 0.000 0.750 24 E HN 0.173 nan 8.360 nan 0.000 0.477 25 K N -0.785 119.595 120.400 -0.033 0.000 2.387 25 K HA 0.127 4.447 4.320 -0.000 0.000 0.198 25 K C 0.899 177.489 176.600 -0.017 0.000 1.022 25 K CA 0.645 56.927 56.287 -0.008 0.000 1.128 25 K CB 0.909 33.407 32.500 -0.003 0.000 0.853 25 K HN 0.237 nan 8.250 nan 0.000 0.523 26 G N 2.141 110.912 108.800 -0.048 0.000 2.153 26 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 26 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 26 G C 0.035 174.909 174.900 -0.043 0.000 0.994 26 G CA 0.552 45.617 45.100 -0.059 0.000 0.698 26 G HN 0.434 nan 8.290 nan 0.000 0.521 27 I N -1.014 119.557 120.570 0.000 0.000 3.002 27 I HA 0.800 4.970 4.170 -0.000 0.000 0.310 27 I C 0.173 176.362 176.117 0.120 0.000 1.087 27 I CA -1.670 59.646 61.300 0.028 0.000 1.017 27 I CB 1.333 39.345 38.000 0.019 0.000 1.226 27 I HN 0.123 nan 8.210 nan 0.000 0.443 28 R N 3.085 123.650 120.500 0.108 0.000 2.943 28 R HA 0.418 4.758 4.340 -0.000 0.000 0.246 28 R C 0.329 176.679 176.300 0.083 0.000 1.201 28 R CA -0.719 55.493 56.100 0.185 0.000 1.056 28 R CB 0.855 31.268 30.300 0.190 0.000 1.243 28 R HN 0.588 nan 8.270 nan 0.000 0.498 29 Q N 0.946 120.786 119.800 0.067 0.000 2.030 29 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 29 Q C 1.220 177.234 176.000 0.023 0.000 0.986 29 Q CA 2.218 58.034 55.803 0.023 0.000 0.843 29 Q CB -0.167 28.576 28.738 0.009 0.000 0.904 29 Q HN 0.631 nan 8.270 nan 0.000 0.420 30 D N -1.335 119.083 120.400 0.030 0.000 2.310 30 D HA -0.050 4.590 4.640 -0.000 0.000 0.212 30 D C 1.243 177.554 176.300 0.019 0.000 0.965 30 D CA 1.242 55.256 54.000 0.022 0.000 0.879 30 D CB -0.115 40.697 40.800 0.021 0.000 0.921 30 D HN 0.420 nan 8.370 nan 0.000 0.510 31 G N 0.265 109.078 108.800 0.022 0.000 2.316 31 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.203 31 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.203 31 G C 0.367 175.274 174.900 0.012 0.000 0.999 31 G CA -0.082 45.028 45.100 0.016 0.000 0.649 31 G HN 0.677 nan 8.290 nan 0.000 0.489 32 R N 1.420 121.925 120.500 0.009 0.000 2.679 32 R HA 0.561 4.901 4.340 -0.000 0.000 0.269 32 R C 0.149 176.438 176.300 -0.019 0.000 1.076 32 R CA -0.206 55.892 56.100 -0.003 0.000 1.160 32 R CB 0.719 31.015 30.300 -0.007 0.000 1.054 32 R HN 0.220 nan 8.270 nan 0.000 0.507 33 K N 1.462 121.844 120.400 -0.030 0.000 2.149 33 K HA 0.035 4.355 4.320 -0.000 0.000 0.245 33 K C 1.378 177.919 176.600 -0.097 0.000 1.024 33 K CA -0.334 55.922 56.287 -0.052 0.000 0.899 33 K CB 0.444 32.921 32.500 -0.038 0.000 1.038 33 K HN 0.534 nan 8.250 nan 0.000 0.496 34 L N 0.803 121.942 121.223 -0.140 0.000 2.265 34 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 34 L C 2.096 178.864 176.870 -0.170 0.000 1.117 34 L CA 1.468 56.172 54.840 -0.227 0.000 0.782 34 L CB -0.610 41.300 42.059 -0.249 0.000 0.914 34 L HN 0.820 nan 8.230 nan 0.000 0.441 35 T N -5.899 108.593 114.554 -0.104 0.000 3.092 35 T HA 0.148 4.498 4.350 -0.000 0.000 0.258 35 T C 0.399 175.071 174.700 -0.047 0.000 1.031 35 T CA -0.558 61.499 62.100 -0.072 0.000 0.925 35 T CB -0.071 68.774 68.868 -0.039 0.000 1.036 35 T HN -0.059 nan 8.240 nan 0.000 0.544 36 D N 1.137 121.502 120.400 -0.059 0.000 2.313 36 D HA 0.339 4.979 4.640 -0.000 0.000 0.247 36 D C -0.893 175.380 176.300 -0.046 0.000 1.094 36 D CA -0.304 53.690 54.000 -0.010 0.000 0.925 36 D CB 0.642 41.438 40.800 -0.008 0.000 1.188 36 D HN 0.273 nan 8.370 nan 0.000 0.430 37 Y N 0.756 121.049 120.300 -0.011 0.000 2.334 37 Y HA 0.250 4.800 4.550 -0.000 0.000 0.328 37 Y C 1.257 177.156 175.900 -0.002 0.000 1.130 37 Y CA -0.507 57.590 58.100 -0.005 0.000 1.163 37 Y CB 1.029 39.489 38.460 -0.002 0.000 1.207 37 Y HN 0.085 nan 8.280 nan 0.000 0.471 38 R N 3.467 124.050 120.500 0.137 0.000 2.784 38 R HA 0.109 4.449 4.340 -0.000 0.000 0.266 38 R C -2.377 174.002 176.300 0.132 0.000 1.044 38 R CA -1.379 54.783 56.100 0.103 0.000 1.151 38 R CB -0.204 30.133 30.300 0.062 0.000 1.037 38 R HN 0.396 nan 8.270 nan 0.000 0.478 39 P HA -0.029 nan 4.420 nan 0.000 0.268 39 P C -1.177 176.157 177.300 0.057 0.000 1.204 39 P CA 0.016 63.156 63.100 0.066 0.000 0.768 39 P CB 0.473 32.200 31.700 0.046 0.000 0.842 40 L N 3.087 124.342 121.223 0.053 0.000 2.325 40 L HA 0.532 4.872 4.340 -0.000 0.000 0.281 40 L C -0.703 176.159 176.870 -0.014 0.000 1.004 40 L CA 0.052 54.894 54.840 0.004 0.000 0.823 40 L CB 1.405 43.449 42.059 -0.025 0.000 1.236 40 L HN 0.175 nan 8.230 nan 0.000 0.415 41 S N 6.070 121.720 115.700 -0.085 0.000 2.502 41 S HA 0.756 5.226 4.470 -0.000 0.000 0.304 41 S C -0.600 173.847 174.600 -0.255 0.000 1.097 41 S CA -0.391 57.752 58.200 -0.094 0.000 1.045 41 S CB 1.238 64.427 63.200 -0.019 0.000 1.019 41 S HN 0.528 nan 8.310 nan 0.000 0.481 42 I N 2.288 122.630 120.570 -0.381 0.000 2.478 42 I HA 0.320 4.490 4.170 -0.000 0.000 0.287 42 I C -0.573 175.520 176.117 -0.039 0.000 1.042 42 I CA -0.424 60.707 61.300 -0.282 0.000 1.067 42 I CB 2.239 39.968 38.000 -0.452 0.000 1.233 42 I HN 0.426 nan 8.210 nan 0.000 0.431 43 T N 6.927 121.473 114.554 -0.014 0.000 2.788 43 T HA 0.517 4.867 4.350 -0.000 0.000 0.296 43 T C 0.054 174.810 174.700 0.094 0.000 1.009 43 T CA -0.430 61.712 62.100 0.069 0.000 0.949 43 T CB 0.574 69.504 68.868 0.102 0.000 0.946 43 T HN 0.264 nan 8.240 nan 0.000 0.453 44 L N 2.307 123.588 121.223 0.096 0.000 2.439 44 L HA 0.309 4.649 4.340 -0.000 0.000 0.261 44 L C 0.867 177.802 176.870 0.107 0.000 1.153 44 L CA -0.407 54.488 54.840 0.092 0.000 0.808 44 L CB 0.200 42.305 42.059 0.076 0.000 1.126 44 L HN 0.698 nan 8.230 nan 0.000 0.460 45 D N -0.038 120.418 120.400 0.094 0.000 2.735 45 D HA -0.297 4.343 4.640 -0.000 0.000 0.235 45 D C 0.278 176.632 176.300 0.090 0.000 1.175 45 D CA 0.768 54.813 54.000 0.075 0.000 0.683 45 D CB -0.577 40.249 40.800 0.042 0.000 1.008 45 D HN 0.512 nan 8.370 nan 0.000 0.416 46 Y N 0.624 120.930 120.300 0.010 0.000 2.201 46 Y HA 0.321 4.871 4.550 -0.000 0.000 0.292 46 Y C 1.421 177.322 175.900 0.001 0.000 1.119 46 Y CA 1.108 59.212 58.100 0.007 0.000 1.127 46 Y CB -0.004 38.459 38.460 0.006 0.000 1.019 46 Y HN 0.273 nan 8.280 nan 0.000 0.514 47 A N 1.841 124.725 122.820 0.105 0.000 2.350 47 A HA 0.191 4.511 4.320 -0.000 0.000 0.293 47 A C 0.999 178.569 177.584 -0.023 0.000 1.231 47 A CA -0.522 51.519 52.037 0.005 0.000 0.883 47 A CB 0.158 19.188 19.000 0.049 0.000 1.133 47 A HN 0.373 nan 8.150 nan 0.000 0.533 48 K N 2.282 122.641 120.400 -0.067 0.000 2.148 48 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 48 K C 1.125 177.718 176.600 -0.013 0.000 1.050 48 K CA 1.431 57.692 56.287 -0.043 0.000 0.942 48 K CB -0.031 32.432 32.500 -0.061 0.000 0.724 48 K HN 0.694 nan 8.250 nan 0.000 0.446 49 K N 0.594 120.983 120.400 -0.018 0.000 2.487 49 K HA 0.119 4.439 4.320 -0.000 0.000 0.192 49 K C 0.405 177.011 176.600 0.009 0.000 1.027 49 K CA -0.176 56.106 56.287 -0.007 0.000 1.054 49 K CB 0.337 32.824 32.500 -0.021 0.000 0.824 49 K HN 0.080 nan 8.250 nan 0.000 0.510 50 A N 0.550 123.380 122.820 0.016 0.000 2.287 50 A HA 0.108 4.428 4.320 -0.000 0.000 0.273 50 A C 0.172 177.791 177.584 0.059 0.000 1.091 50 A CA -0.389 51.667 52.037 0.033 0.000 0.817 50 A CB 0.421 19.438 19.000 0.029 0.000 1.069 50 A HN 0.086 nan 8.150 nan 0.000 0.492 51 D N -0.209 120.231 120.400 0.067 0.000 2.137 51 D HA 0.251 4.891 4.640 -0.000 0.000 0.202 51 D C 0.877 177.178 176.300 0.002 0.000 0.970 51 D CA 2.050 56.087 54.000 0.061 0.000 0.837 51 D CB 0.065 40.889 40.800 0.040 0.000 0.981 51 D HN 0.718 nan 8.370 nan 0.000 0.475 52 G N -1.153 107.652 108.800 0.009 0.000 2.706 52 G HA2 0.567 4.527 3.960 -0.000 0.000 0.297 52 G HA3 0.567 4.527 3.960 -0.000 0.000 0.297 52 G C -1.158 173.765 174.900 0.038 0.000 1.403 52 G CA -0.523 44.583 45.100 0.011 0.000 0.954 52 G HN 0.076 nan 8.290 nan 0.000 0.500 53 S N -0.902 114.830 115.700 0.054 0.000 2.579 53 S HA 0.916 5.386 4.470 -0.000 0.000 0.272 53 S C -0.685 173.965 174.600 0.084 0.000 1.141 53 S CA -0.511 57.733 58.200 0.073 0.000 0.843 53 S CB 2.059 65.314 63.200 0.091 0.000 1.122 53 S HN 2.184 nan 8.310 nan 0.000 0.468 54 A N 0.915 123.781 122.820 0.077 0.000 2.465 54 A HA 0.690 5.010 4.320 -0.000 0.000 0.292 54 A C -1.598 175.987 177.584 0.002 0.000 1.041 54 A CA -0.556 51.511 52.037 0.050 0.000 0.718 54 A CB 1.253 20.272 19.000 0.032 0.000 1.266 54 A HN 1.090 nan 8.150 nan 0.000 0.403 55 L N 3.586 124.778 121.223 -0.051 0.000 2.262 55 L HA 0.681 5.021 4.340 -0.000 0.000 0.288 55 L C -1.005 175.777 176.870 -0.145 0.000 1.035 55 L CA -0.187 54.544 54.840 -0.181 0.000 0.820 55 L CB 1.284 43.047 42.059 -0.494 0.000 1.204 55 L HN 0.433 nan 8.230 nan 0.000 0.424 56 V N 5.529 125.372 119.914 -0.119 0.000 2.398 56 V HA 0.450 4.570 4.120 -0.000 0.000 0.286 56 V C -0.146 175.888 176.094 -0.099 0.000 1.026 56 V CA -0.729 61.502 62.300 -0.114 0.000 0.868 56 V CB 1.586 33.355 31.823 -0.090 0.000 0.982 56 V HN 0.634 nan 8.190 nan 0.000 0.443 57 K N 4.681 125.023 120.400 -0.096 0.000 2.464 57 K HA 0.498 4.818 4.320 -0.000 0.000 0.252 57 K C -1.150 175.425 176.600 -0.042 0.000 1.000 57 K CA -0.652 55.598 56.287 -0.062 0.000 0.951 57 K CB 1.559 34.028 32.500 -0.052 0.000 1.183 57 K HN 0.420 nan 8.250 nan 0.000 0.445 58 L N 3.620 124.829 121.223 -0.024 0.000 2.283 58 L HA 0.395 4.735 4.340 -0.000 0.000 0.281 58 L C 0.657 177.537 176.870 0.018 0.000 1.033 58 L CA 0.847 55.697 54.840 0.016 0.000 0.848 58 L CB 0.211 42.295 42.059 0.042 0.000 1.226 58 L HN 0.871 nan 8.230 nan 0.000 0.429 59 G N 3.688 112.504 108.800 0.027 0.000 2.591 59 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.298 59 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.298 59 G C 0.702 175.605 174.900 0.006 0.000 1.195 59 G CA 0.711 45.822 45.100 0.018 0.000 0.989 59 G HN 1.099 nan 8.290 nan 0.000 0.551 60 T N -1.631 112.925 114.554 0.003 0.000 3.086 60 T HA 0.406 4.756 4.350 -0.000 0.000 0.250 60 T C 1.067 175.763 174.700 -0.007 0.000 1.074 60 T CA 1.387 63.489 62.100 0.004 0.000 0.988 60 T CB -0.065 68.813 68.868 0.018 0.000 0.988 60 T HN 0.807 nan 8.240 nan 0.000 0.530 61 T N 3.327 117.864 114.554 -0.027 0.000 2.901 61 T HA 0.484 4.834 4.350 -0.000 0.000 0.301 61 T C -0.268 174.404 174.700 -0.047 0.000 1.012 61 T CA 0.009 62.074 62.100 -0.058 0.000 1.135 61 T CB 0.538 69.344 68.868 -0.103 0.000 0.936 61 T HN 0.294 nan 8.240 nan 0.000 0.539 62 M N 3.233 122.808 119.600 -0.042 0.000 2.259 62 M HA 0.485 4.965 4.480 -0.000 0.000 0.304 62 M C -1.324 174.960 176.300 -0.026 0.000 1.019 62 M CA -0.836 54.439 55.300 -0.042 0.000 0.922 62 M CB 2.253 34.829 32.600 -0.040 0.000 1.600 62 M HN 0.295 nan 8.290 nan 0.000 0.433 63 V N 4.043 123.938 119.914 -0.032 0.000 2.588 63 V HA 0.545 4.665 4.120 -0.000 0.000 0.304 63 V C -1.202 174.888 176.094 -0.008 0.000 1.042 63 V CA -0.795 61.507 62.300 0.003 0.000 0.877 63 V CB 2.364 34.189 31.823 0.004 0.000 0.996 63 V HN 0.699 nan 8.190 nan 0.000 0.425 64 L N 4.515 125.762 121.223 0.041 0.000 2.319 64 L HA 0.910 5.250 4.340 -0.000 0.000 0.281 64 L C 0.079 176.998 176.870 0.082 0.000 1.005 64 L CA -0.130 54.728 54.840 0.029 0.000 0.828 64 L CB 1.135 43.204 42.059 0.017 0.000 1.227 64 L HN 0.795 nan 8.230 nan 0.000 0.415 65 A N 3.454 126.312 122.820 0.065 0.000 2.317 65 A HA 0.916 5.236 4.320 -0.000 0.000 0.327 65 A C -0.073 177.551 177.584 0.066 0.000 1.178 65 A CA 0.053 52.139 52.037 0.082 0.000 0.817 65 A CB 1.119 20.165 19.000 0.077 0.000 1.189 65 A HN 0.894 nan 8.150 nan 0.000 0.489 66 G N 0.622 109.461 108.800 0.064 0.000 2.682 66 G HA2 0.597 4.557 3.960 -0.000 0.000 0.300 66 G HA3 0.597 4.557 3.960 -0.000 0.000 0.300 66 G C -0.414 174.529 174.900 0.072 0.000 1.391 66 G CA 0.015 45.146 45.100 0.052 0.000 0.990 66 G HN 1.094 nan 8.290 nan 0.000 0.501 67 T N -1.199 113.396 114.554 0.068 0.000 2.929 67 T HA 0.776 5.126 4.350 -0.000 0.000 0.284 67 T C -0.474 174.286 174.700 0.101 0.000 1.014 67 T CA -0.815 61.339 62.100 0.090 0.000 1.051 67 T CB 2.295 71.191 68.868 0.046 0.000 1.028 67 T HN 0.405 nan 8.240 nan 0.000 0.485 68 K N 1.349 121.851 120.400 0.170 0.000 2.581 68 K HA 0.595 4.915 4.320 -0.000 0.000 0.249 68 K C -1.705 175.074 176.600 0.298 0.000 0.966 68 K CA -0.669 55.729 56.287 0.184 0.000 0.811 68 K CB 1.185 33.758 32.500 0.121 0.000 1.223 68 K HN 0.447 nan 8.250 nan 0.000 0.438 69 L N 2.515 123.875 121.223 0.228 0.000 2.325 69 L HA 0.559 4.899 4.340 -0.000 0.000 0.279 69 L C -0.224 176.927 176.870 0.468 0.000 1.054 69 L CA 0.049 55.053 54.840 0.274 0.000 0.804 69 L CB 1.323 43.346 42.059 -0.059 0.000 1.200 69 L HN 0.655 nan 8.230 nan 0.000 0.436 70 E N 2.219 122.770 120.200 0.586 0.000 2.366 70 E HA 0.478 4.828 4.350 -0.000 0.000 0.278 70 E C -1.319 175.486 176.600 0.341 0.000 0.923 70 E CA -0.694 55.989 56.400 0.472 0.000 0.761 70 E CB 2.602 32.575 29.700 0.456 0.000 1.231 70 E HN 0.349 nan 8.360 nan 0.000 0.443 71 I N 2.379 122.997 120.570 0.080 0.000 2.315 71 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 71 I C -0.357 175.709 176.117 -0.085 0.000 1.006 71 I CA -0.076 61.118 61.300 -0.177 0.000 1.265 71 I CB 0.679 38.458 38.000 -0.370 0.000 1.387 71 I HN 0.231 nan 8.210 nan 0.000 0.475 72 D N 4.605 124.942 120.400 -0.105 0.000 2.547 72 D HA 0.337 4.977 4.640 -0.000 0.000 0.231 72 D C -0.112 176.108 176.300 -0.135 0.000 1.099 72 D CA -0.571 53.370 54.000 -0.099 0.000 0.901 72 D CB 1.808 42.546 40.800 -0.103 0.000 1.478 72 D HN 0.393 nan 8.370 nan 0.000 0.471 73 K N 1.562 121.885 120.400 -0.128 0.000 2.412 73 K HA 0.348 4.668 4.320 -0.000 0.000 0.281 73 K C -2.269 174.224 176.600 -0.178 0.000 1.027 73 K CA -1.021 55.190 56.287 -0.127 0.000 0.989 73 K CB -0.719 31.722 32.500 -0.098 0.000 0.935 73 K HN 0.255 nan 8.250 nan 0.000 0.475 74 P HA 0.092 nan 4.420 nan 0.000 0.272 74 P C -0.769 176.450 177.300 -0.135 0.000 1.230 74 P CA -0.350 62.665 63.100 -0.142 0.000 0.788 74 P CB 0.143 31.818 31.700 -0.042 0.000 0.949 75 Y N -0.662 119.623 120.300 -0.024 0.000 2.717 75 Y HA 0.080 4.630 4.550 -0.000 0.000 0.330 75 Y C 2.402 178.293 175.900 -0.015 0.000 1.217 75 Y CA 1.121 59.209 58.100 -0.019 0.000 1.506 75 Y CB -0.729 37.718 38.460 -0.023 0.000 1.268 75 Y HN 0.539 nan 8.280 nan 0.000 0.561 76 E N 2.220 122.497 120.200 0.127 0.000 2.233 76 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 76 E C 1.714 178.354 176.600 0.067 0.000 1.004 76 E CA 1.885 58.327 56.400 0.069 0.000 0.819 76 E CB -1.324 28.407 29.700 0.051 0.000 0.738 76 E HN 0.902 nan 8.360 nan 0.000 0.478 77 D N 0.241 120.694 120.400 0.088 0.000 2.097 77 D HA -0.043 4.597 4.640 -0.000 0.000 0.197 77 D C 1.877 178.205 176.300 0.046 0.000 0.984 77 D CA 1.854 55.884 54.000 0.049 0.000 0.826 77 D CB -0.522 40.290 40.800 0.019 0.000 0.973 77 D HN 0.752 nan 8.370 nan 0.000 0.460 78 T N -2.157 112.444 114.554 0.079 0.000 3.331 78 T HA 0.523 4.873 4.350 -0.000 0.000 0.381 78 T C -2.541 172.198 174.700 0.064 0.000 1.656 78 T CA -1.206 60.931 62.100 0.063 0.000 1.453 78 T CB 1.560 70.465 68.868 0.062 0.000 1.066 78 T HN 0.011 nan 8.240 nan 0.000 0.655 79 P HA 0.156 nan 4.420 nan 0.000 0.241 79 P C 0.511 177.818 177.300 0.011 0.000 1.191 79 P CA 0.270 63.383 63.100 0.021 0.000 0.771 79 P CB 0.163 31.871 31.700 0.013 0.000 0.929 80 N N 0.053 118.763 118.700 0.016 0.000 2.467 80 N HA 0.172 4.912 4.740 -0.000 0.000 0.278 80 N C -0.414 175.106 175.510 0.016 0.000 1.306 80 N CA 0.099 53.155 53.050 0.011 0.000 0.905 80 N CB 0.370 38.862 38.487 0.008 0.000 1.236 80 N HN 0.227 nan 8.380 nan 0.000 0.509 81 Q N -0.890 118.924 119.800 0.024 0.000 2.340 81 Q HA 0.473 4.813 4.340 -0.000 0.000 0.276 81 Q C -0.080 175.943 176.000 0.038 0.000 1.048 81 Q CA -0.933 54.889 55.803 0.033 0.000 0.832 81 Q CB 2.346 31.108 28.738 0.040 0.000 1.373 81 Q HN 0.216 nan 8.270 nan 0.000 0.409 82 G N 1.602 110.429 108.800 0.045 0.000 2.606 82 G HA2 0.221 4.181 3.960 -0.000 0.000 0.252 82 G HA3 0.221 4.181 3.960 -0.000 0.000 0.252 82 G C -0.317 174.613 174.900 0.049 0.000 1.206 82 G CA -0.315 44.819 45.100 0.058 0.000 0.861 82 G HN 0.505 nan 8.290 nan 0.000 0.561 83 N N -0.676 118.042 118.700 0.029 0.000 2.417 83 N HA 0.440 5.180 4.740 -0.000 0.000 0.300 83 N C -1.215 174.261 175.510 -0.056 0.000 1.102 83 N CA -0.557 52.511 53.050 0.029 0.000 0.886 83 N CB 2.467 40.981 38.487 0.045 0.000 1.203 83 N HN 0.335 nan 8.380 nan 0.000 0.496 84 L N 1.992 123.181 121.223 -0.058 0.000 2.356 84 L HA 0.613 4.953 4.340 -0.000 0.000 0.277 84 L C -1.233 175.561 176.870 -0.126 0.000 0.996 84 L CA -0.361 54.424 54.840 -0.093 0.000 0.822 84 L CB 0.874 42.905 42.059 -0.046 0.000 1.256 84 L HN 0.470 nan 8.230 nan 0.000 0.413 85 I N 6.129 126.586 120.570 -0.189 0.000 2.439 85 I HA 0.354 4.524 4.170 -0.000 0.000 0.285 85 I C -0.987 175.140 176.117 0.017 0.000 1.021 85 I CA -0.815 60.397 61.300 -0.147 0.000 1.091 85 I CB 2.029 39.785 38.000 -0.407 0.000 1.242 85 I HN 0.242 nan 8.210 nan 0.000 0.439 86 V N 5.786 125.731 119.914 0.051 0.000 2.293 86 V HA 0.291 4.411 4.120 -0.000 0.000 0.275 86 V C -0.281 175.884 176.094 0.117 0.000 1.021 86 V CA -0.571 61.783 62.300 0.091 0.000 0.815 86 V CB 1.076 32.933 31.823 0.056 0.000 1.025 86 V HN 0.620 nan 8.190 nan 0.000 0.448 87 N N 3.388 122.190 118.700 0.171 0.000 2.437 87 N HA 0.515 5.255 4.740 -0.000 0.000 0.259 87 N C -0.733 174.859 175.510 0.136 0.000 0.983 87 N CA -0.136 53.011 53.050 0.162 0.000 0.937 87 N CB 1.927 40.545 38.487 0.218 0.000 1.122 87 N HN 0.412 nan 8.380 nan 0.000 0.499 88 V N 1.925 121.884 119.914 0.075 0.000 2.398 88 V HA 0.353 4.473 4.120 -0.000 0.000 0.286 88 V C -0.011 176.061 176.094 -0.037 0.000 1.026 88 V CA -0.624 61.699 62.300 0.039 0.000 0.868 88 V CB 1.465 33.310 31.823 0.036 0.000 0.982 88 V HN 0.591 nan 8.190 nan 0.000 0.443 89 E N 3.496 123.601 120.200 -0.158 0.000 2.187 89 E HA 0.492 4.842 4.350 -0.000 0.000 0.268 89 E C -0.759 175.731 176.600 -0.183 0.000 0.896 89 E CA -0.590 55.647 56.400 -0.272 0.000 0.766 89 E CB 1.670 30.974 29.700 -0.659 0.000 1.142 89 E HN 0.628 nan 8.360 nan 0.000 0.408 90 L N 6.658 127.846 121.223 -0.060 0.000 2.719 90 L HA 0.241 4.581 4.340 -0.000 0.000 0.236 90 L C -0.299 176.688 176.870 0.196 0.000 1.285 90 L CA -0.515 54.392 54.840 0.111 0.000 1.222 90 L CB -0.528 41.569 42.059 0.063 0.000 1.493 90 L HN 0.484 nan 8.230 nan 0.000 0.415 91 L N -1.369 119.896 121.223 0.070 0.000 2.593 91 L HA 0.030 4.370 4.340 -0.000 0.000 0.287 91 L C -1.589 175.417 176.870 0.226 0.000 1.243 91 L CA -0.916 53.979 54.840 0.092 0.000 0.890 91 L CB -0.348 41.742 42.059 0.052 0.000 1.134 91 L HN 0.079 nan 8.230 nan 0.000 0.502 92 P HA -0.180 nan 4.420 nan 0.000 0.215 92 P C 2.056 179.398 177.300 0.071 0.000 1.153 92 P CA 2.083 65.315 63.100 0.221 0.000 0.853 92 P CB -0.152 31.630 31.700 0.137 0.000 0.788 93 L N -0.922 120.335 121.223 0.055 0.000 2.483 93 L HA -0.182 4.158 4.340 -0.000 0.000 0.224 93 L C 2.241 179.093 176.870 -0.030 0.000 1.135 93 L CA 2.556 57.406 54.840 0.017 0.000 0.790 93 L CB -2.346 39.743 42.059 0.050 0.000 0.911 93 L HN 0.145 nan 8.230 nan 0.000 0.445 94 A N -1.585 121.188 122.820 -0.079 0.000 1.838 94 A HA 0.314 4.633 4.320 -0.000 0.000 0.215 94 A C 1.309 178.746 177.584 -0.245 0.000 1.273 94 A CA 1.398 53.351 52.037 -0.140 0.000 0.602 94 A CB -0.446 18.500 19.000 -0.089 0.000 0.934 94 A HN 1.222 nan 8.150 nan 0.000 0.461 95 Y N -2.098 117.667 120.300 -0.892 0.000 2.598 95 Y HA 0.520 5.070 4.550 0.000 0.000 0.340 95 Y C 1.291 176.897 175.900 -0.491 0.000 1.038 95 Y CA 0.110 57.799 58.100 -0.685 0.000 1.100 95 Y CB 0.846 38.825 38.460 -0.801 0.000 1.281 95 Y HN 0.386 nan 8.280 nan 0.000 0.488 96 E N 1.299 120.811 120.200 -1.147 0.000 2.273 96 E HA -0.041 4.309 4.350 -0.000 0.000 0.198 96 E C 0.751 177.045 176.600 -0.510 0.000 1.002 96 E CA 1.897 57.839 56.400 -0.765 0.000 0.828 96 E CB -1.176 28.109 29.700 -0.692 0.000 0.747 96 E HN 0.912 nan 8.360 nan 0.000 0.491 97 T N -0.286 113.985 114.554 -0.472 0.000 3.466 97 T HA 0.577 4.927 4.350 -0.000 0.000 0.297 97 T C -0.696 174.233 174.700 0.383 0.000 1.640 97 T CA -0.661 61.428 62.100 -0.018 0.000 1.631 97 T CB -0.332 68.535 68.868 -0.001 0.000 0.928 97 T HN 0.062 nan 8.240 nan 0.000 0.688 98 F N 0.988 120.897 119.950 -0.068 0.000 2.540 98 F HA 0.660 5.187 4.527 -0.000 0.000 0.317 98 F C 0.422 176.211 175.800 -0.018 0.000 1.104 98 F CA -1.506 56.484 58.000 -0.016 0.000 0.913 98 F CB 1.659 40.667 39.000 0.014 0.000 1.170 98 F HN 0.451 nan 8.300 nan 0.000 0.450 99 E N 3.759 124.005 120.200 0.077 0.000 2.248 99 E HA 0.714 5.064 4.350 -0.000 0.000 0.272 99 E C -2.499 174.124 176.600 0.038 0.000 1.008 99 E CA -1.686 54.735 56.400 0.035 0.000 0.856 99 E CB 0.371 30.064 29.700 -0.011 0.000 1.120 99 E HN 0.405 nan 8.360 nan 0.000 0.397 100 P HA 0.604 nan 4.420 nan 0.000 0.333 100 P C 0.701 178.008 177.300 0.011 0.000 1.315 100 P CA 0.692 63.809 63.100 0.029 0.000 0.746 100 P CB -0.049 31.669 31.700 0.030 0.000 1.575 101 G N -0.641 108.167 108.800 0.014 0.000 2.825 101 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.684 101 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.684 101 G C -2.633 172.268 174.900 0.003 0.000 1.528 101 G CA -0.637 44.468 45.100 0.009 0.000 0.963 101 G HN 0.554 nan 8.290 nan 0.000 0.577 102 P HA 0.243 nan 4.420 nan 0.000 0.269 102 P C -1.697 175.597 177.300 -0.011 0.000 1.205 102 P CA -0.414 62.688 63.100 0.003 0.000 0.780 102 P CB -0.289 31.421 31.700 0.016 0.000 0.858 103 P HA 0.024 nan 4.420 nan 0.000 0.270 103 P C -0.530 176.751 177.300 -0.031 0.000 1.216 103 P CA 0.496 63.577 63.100 -0.032 0.000 0.788 103 P CB 0.302 31.989 31.700 -0.023 0.000 0.883 104 D N -1.261 119.111 120.400 -0.047 0.000 2.610 104 D HA 0.116 4.756 4.640 -0.000 0.000 0.271 104 D C 0.584 176.855 176.300 -0.049 0.000 1.174 104 D CA -0.565 53.408 54.000 -0.046 0.000 0.949 104 D CB 0.906 41.673 40.800 -0.056 0.000 1.430 104 D HN 0.360 nan 8.370 nan 0.000 0.467 105 E N 0.219 120.394 120.200 -0.042 0.000 2.914 105 E HA -0.361 3.989 4.350 -0.000 0.000 0.218 105 E C 1.463 178.042 176.600 -0.036 0.000 0.897 105 E CA 2.700 59.077 56.400 -0.038 0.000 1.465 105 E CB -0.871 28.803 29.700 -0.043 0.000 1.468 105 E HN 0.605 nan 8.360 nan 0.000 0.462 106 N N 0.709 119.379 118.700 -0.049 0.000 2.188 106 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 106 N C 1.881 177.380 175.510 -0.018 0.000 1.018 106 N CA 1.190 54.220 53.050 -0.032 0.000 0.858 106 N CB -0.264 38.197 38.487 -0.043 0.000 0.989 106 N HN 0.283 nan 8.380 nan 0.000 0.426 107 A N 2.259 125.059 122.820 -0.033 0.000 1.845 107 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 107 A C 2.351 179.932 177.584 -0.006 0.000 1.195 107 A CA 0.930 52.956 52.037 -0.018 0.000 0.616 107 A CB -0.842 18.136 19.000 -0.036 0.000 0.832 107 A HN 0.126 nan 8.150 nan 0.000 0.443 108 I N -0.491 120.073 120.570 -0.010 0.000 2.151 108 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 108 I C 2.668 178.784 176.117 -0.002 0.000 1.080 108 I CA 1.974 63.273 61.300 -0.002 0.000 1.339 108 I CB -0.338 37.660 38.000 -0.005 0.000 1.039 108 I HN 0.533 nan 8.210 nan 0.000 0.409 109 E N 1.005 121.200 120.200 -0.008 0.000 2.085 109 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 109 E C 2.376 178.973 176.600 -0.005 0.000 0.994 109 E CA 1.369 57.763 56.400 -0.010 0.000 0.801 109 E CB -0.062 29.630 29.700 -0.013 0.000 0.743 109 E HN 0.460 nan 8.360 nan 0.000 0.453 110 L N 0.296 121.520 121.223 0.002 0.000 2.017 110 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 110 L C 2.673 179.551 176.870 0.013 0.000 1.073 110 L CA 1.272 56.117 54.840 0.008 0.000 0.745 110 L CB -0.444 41.625 42.059 0.016 0.000 0.894 110 L HN 0.173 nan 8.230 nan 0.000 0.432 111 A N 0.116 122.947 122.820 0.018 0.000 1.877 111 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 111 A C 2.363 179.958 177.584 0.017 0.000 1.186 111 A CA 1.700 53.753 52.037 0.027 0.000 0.620 111 A CB -0.516 18.506 19.000 0.036 0.000 0.822 111 A HN 0.340 nan 8.150 nan 0.000 0.443 112 R N -0.783 119.721 120.500 0.006 0.000 2.096 112 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 112 R C 2.008 178.304 176.300 -0.008 0.000 1.127 112 R CA 1.349 57.447 56.100 -0.003 0.000 0.968 112 R CB -0.579 29.715 30.300 -0.010 0.000 0.861 112 R HN 0.391 nan 8.270 nan 0.000 0.440 113 V N 0.526 120.435 119.914 -0.009 0.000 2.358 113 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 113 V C 2.311 178.402 176.094 -0.005 0.000 1.047 113 V CA 1.502 63.792 62.300 -0.016 0.000 1.035 113 V CB -0.213 31.596 31.823 -0.022 0.000 0.658 113 V HN 0.119 nan 8.190 nan 0.000 0.452 114 V N 0.281 120.199 119.914 0.007 0.000 2.307 114 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 114 V C 2.406 178.512 176.094 0.020 0.000 1.045 114 V CA 2.298 64.610 62.300 0.020 0.000 1.024 114 V CB -0.655 31.187 31.823 0.030 0.000 0.651 114 V HN 0.699 nan 8.190 nan 0.000 0.449 115 D N 0.237 120.645 120.400 0.014 0.000 2.103 115 D HA -0.261 4.379 4.640 -0.000 0.000 0.190 115 D C 2.328 178.630 176.300 0.003 0.000 0.997 115 D CA 1.830 55.835 54.000 0.008 0.000 0.833 115 D CB -0.034 40.766 40.800 -0.001 0.000 0.961 115 D HN 0.354 nan 8.370 nan 0.000 0.447 116 R N -0.082 120.416 120.500 -0.003 0.000 2.120 116 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 116 R C 2.472 178.774 176.300 0.003 0.000 1.123 116 R CA 1.432 57.528 56.100 -0.007 0.000 0.975 116 R CB -0.100 30.191 30.300 -0.016 0.000 0.866 116 R HN 0.257 nan 8.270 nan 0.000 0.446 117 S N -0.212 115.493 115.700 0.009 0.000 2.558 117 S HA 0.078 4.548 4.470 -0.000 0.000 0.217 117 S C 1.796 176.426 174.600 0.050 0.000 0.975 117 S CA 0.216 58.430 58.200 0.023 0.000 0.912 117 S CB 0.046 63.256 63.200 0.016 0.000 0.776 117 S HN 0.178 nan 8.310 nan 0.000 0.526 118 L N 0.534 121.781 121.223 0.040 0.000 2.168 118 L HA 0.262 4.602 4.340 -0.000 0.000 0.203 118 L C 2.965 179.852 176.870 0.028 0.000 1.078 118 L CA 0.679 55.546 54.840 0.045 0.000 0.780 118 L CB -0.288 41.790 42.059 0.032 0.000 0.939 118 L HN 0.256 nan 8.230 nan 0.000 0.451 119 R N 0.351 120.859 120.500 0.015 0.000 2.062 119 R HA -0.121 4.219 4.340 -0.000 0.000 0.226 119 R C 1.615 177.922 176.300 0.012 0.000 1.125 119 R CA 1.588 57.690 56.100 0.003 0.000 0.966 119 R CB 0.030 30.325 30.300 -0.008 0.000 0.861 119 R HN 0.237 nan 8.270 nan 0.000 0.433 120 D N -0.025 120.386 120.400 0.018 0.000 2.269 120 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 120 D C 1.685 178.016 176.300 0.052 0.000 0.963 120 D CA 1.337 55.352 54.000 0.024 0.000 0.864 120 D CB 0.132 40.940 40.800 0.013 0.000 0.936 120 D HN 0.318 nan 8.370 nan 0.000 0.505 121 S N -0.041 115.707 115.700 0.079 0.000 2.558 121 S HA 0.004 4.474 4.470 -0.000 0.000 0.217 121 S C 0.988 175.690 174.600 0.170 0.000 0.975 121 S CA -0.147 58.147 58.200 0.157 0.000 0.912 121 S CB -0.035 63.295 63.200 0.217 0.000 0.776 121 S HN 0.057 nan 8.310 nan 0.000 0.526 122 K N 0.372 120.809 120.400 0.062 0.000 3.012 122 K HA -0.256 4.064 4.320 -0.000 0.000 0.259 122 K C 1.135 177.642 176.600 -0.156 0.000 0.989 122 K CA 0.293 56.568 56.287 -0.021 0.000 0.728 122 K CB -1.672 30.820 32.500 -0.014 0.000 1.260 122 K HN 0.626 nan 8.250 nan 0.000 0.480 123 A N 0.114 122.879 122.820 -0.090 0.000 1.902 123 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 123 A C 0.865 178.315 177.584 -0.224 0.000 1.181 123 A CA 1.100 53.009 52.037 -0.213 0.000 0.623 123 A CB 0.076 19.128 19.000 0.086 0.000 0.818 123 A HN 0.337 nan 8.150 nan 0.000 0.443 124 L N 0.231 121.378 121.223 -0.128 0.000 2.287 124 L HA 0.484 4.824 4.340 -0.000 0.000 0.287 124 L C -1.178 175.627 176.870 -0.107 0.000 1.022 124 L CA -0.676 54.086 54.840 -0.129 0.000 0.814 124 L CB 1.413 43.418 42.059 -0.090 0.000 1.217 124 L HN 0.079 nan 8.230 nan 0.000 0.420 125 D N 4.404 124.735 120.400 -0.116 0.000 2.393 125 D HA 0.164 4.804 4.640 -0.000 0.000 0.232 125 D C 1.034 177.306 176.300 -0.047 0.000 1.192 125 D CA 0.130 54.082 54.000 -0.080 0.000 0.882 125 D CB 0.778 41.527 40.800 -0.084 0.000 1.038 125 D HN 0.648 nan 8.370 nan 0.000 0.499 126 L N 2.430 123.636 121.223 -0.028 0.000 2.291 126 L HA -0.098 4.242 4.340 -0.000 0.000 0.214 126 L C 2.379 179.255 176.870 0.009 0.000 1.120 126 L CA 1.085 55.922 54.840 -0.005 0.000 0.799 126 L CB -0.379 41.680 42.059 -0.000 0.000 0.925 126 L HN 0.449 nan 8.230 nan 0.000 0.446 127 T N -3.511 111.044 114.554 0.001 0.000 2.995 127 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 127 T C 1.527 176.234 174.700 0.013 0.000 1.091 127 T CA 0.644 62.748 62.100 0.008 0.000 1.128 127 T CB -0.141 68.728 68.868 0.002 0.000 0.891 127 T HN 0.267 nan 8.240 nan 0.000 0.492 128 K N 0.542 120.947 120.400 0.008 0.000 2.437 128 K HA 0.363 4.683 4.320 -0.000 0.000 0.198 128 K C 0.743 177.373 176.600 0.050 0.000 1.024 128 K CA -0.048 56.248 56.287 0.015 0.000 1.148 128 K CB 0.093 32.586 32.500 -0.012 0.000 0.860 128 K HN 0.364 nan 8.250 nan 0.000 0.515 129 L N 1.042 122.311 121.223 0.076 0.000 2.769 129 L HA 0.143 4.483 4.340 -0.000 0.000 0.240 129 L C -0.174 176.802 176.870 0.176 0.000 1.163 129 L CA -0.262 54.684 54.840 0.177 0.000 0.962 129 L CB 0.897 43.051 42.059 0.159 0.000 1.258 129 L HN -0.144 nan 8.230 nan 0.000 0.513 130 V N 0.822 120.786 119.914 0.084 0.000 2.488 130 V HA 0.152 4.272 4.120 -0.000 0.000 0.277 130 V C 1.104 177.199 176.094 0.002 0.000 1.046 130 V CA 0.034 62.348 62.300 0.023 0.000 0.986 130 V CB 1.444 33.273 31.823 0.009 0.000 0.989 130 V HN 0.185 nan 8.190 nan 0.000 0.475 131 I N 3.100 123.623 120.570 -0.077 0.000 3.284 131 I HA 0.227 4.397 4.170 -0.000 0.000 0.231 131 I C 1.396 177.471 176.117 -0.070 0.000 1.041 131 I CA 0.725 61.965 61.300 -0.100 0.000 1.478 131 I CB -0.204 37.655 38.000 -0.235 0.000 1.340 131 I HN 0.657 nan 8.210 nan 0.000 0.449 132 E N 3.084 123.231 120.200 -0.088 0.000 2.046 132 E HA 0.372 4.722 4.350 -0.000 0.000 0.279 132 E C -2.547 174.023 176.600 -0.051 0.000 0.989 132 E CA -2.300 54.064 56.400 -0.060 0.000 0.798 132 E CB -0.499 29.162 29.700 -0.064 0.000 1.086 132 E HN 0.122 nan 8.360 nan 0.000 0.399 133 P HA 0.118 nan 4.420 nan 0.000 0.262 133 P C 1.313 178.597 177.300 -0.027 0.000 1.182 133 P CA 1.801 64.886 63.100 -0.025 0.000 0.761 133 P CB 1.071 32.762 31.700 -0.015 0.000 0.795 134 G N 1.500 110.284 108.800 -0.026 0.000 2.382 134 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.259 134 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.259 134 G C 1.264 176.141 174.900 -0.038 0.000 1.009 134 G CA 1.123 46.208 45.100 -0.025 0.000 0.625 134 G HN 0.805 nan 8.290 nan 0.000 0.541 135 K N -0.546 119.826 120.400 -0.048 0.000 2.141 135 K HA 0.696 5.016 4.320 -0.000 0.000 0.202 135 K C 1.357 177.908 176.600 -0.081 0.000 1.045 135 K CA 2.090 58.342 56.287 -0.058 0.000 0.971 135 K CB -0.098 32.370 32.500 -0.053 0.000 0.795 135 K HN 2.075 nan 8.250 nan 0.000 0.459 136 S N -0.539 115.102 115.700 -0.100 0.000 2.572 136 S HA 0.603 5.073 4.470 -0.000 0.000 0.274 136 S C -0.540 173.958 174.600 -0.171 0.000 1.150 136 S CA -0.130 57.983 58.200 -0.145 0.000 0.944 136 S CB 0.866 63.962 63.200 -0.173 0.000 1.071 136 S HN 1.081 nan 8.310 nan 0.000 0.479 137 V N -0.837 118.969 119.914 -0.179 0.000 3.141 137 V HA 0.805 4.925 4.120 -0.000 0.000 0.312 137 V C -1.203 174.788 176.094 -0.172 0.000 1.157 137 V CA -1.539 60.671 62.300 -0.151 0.000 1.041 137 V CB 0.873 32.666 31.823 -0.050 0.000 1.071 137 V HN 0.981 nan 8.190 nan 0.000 0.441 138 W N 0.349 121.633 121.300 -0.026 0.000 2.287 138 W HA 0.610 5.270 4.660 -0.000 0.000 0.313 138 W C 0.305 176.794 176.519 -0.050 0.000 1.267 138 W CA -0.008 57.326 57.345 -0.018 0.000 1.201 138 W CB 1.459 30.912 29.460 -0.012 0.000 1.196 138 W HN 0.609 nan 8.180 nan 0.000 0.536 139 T N 3.328 118.028 114.554 0.244 0.000 2.749 139 T HA 0.309 4.659 4.350 -0.000 0.000 0.287 139 T C -0.459 174.250 174.700 0.014 0.000 0.970 139 T CA -0.596 61.510 62.100 0.009 0.000 0.980 139 T CB 0.754 69.542 68.868 -0.134 0.000 0.924 139 T HN 0.053 nan 8.240 nan 0.000 0.456 140 V N 4.663 124.527 119.914 -0.084 0.000 2.334 140 V HA 0.263 4.383 4.120 -0.000 0.000 0.267 140 V C -0.611 175.430 176.094 -0.088 0.000 1.040 140 V CA -1.003 61.279 62.300 -0.031 0.000 0.866 140 V CB 0.056 31.860 31.823 -0.032 0.000 1.019 140 V HN 0.841 nan 8.190 nan 0.000 0.468 141 W N 5.621 126.960 121.300 0.066 0.000 2.358 141 W HA 0.539 5.199 4.660 0.000 0.000 0.307 141 W C -0.201 176.350 176.519 0.053 0.000 1.203 141 W CA -0.473 56.912 57.345 0.066 0.000 1.279 141 W CB 0.946 30.448 29.460 0.069 0.000 1.264 141 W HN 0.355 nan 8.180 nan 0.000 0.474 142 L N 5.452 126.826 121.223 0.252 0.000 2.287 142 L HA 0.449 4.789 4.340 -0.000 0.000 0.287 142 L C -0.708 176.294 176.870 0.220 0.000 1.022 142 L CA -0.260 54.691 54.840 0.185 0.000 0.814 142 L CB 0.681 42.809 42.059 0.114 0.000 1.217 142 L HN 0.298 nan 8.230 nan 0.000 0.420 143 D N 5.011 125.531 120.400 0.201 0.000 2.481 143 D HA 0.331 4.971 4.640 -0.000 0.000 0.246 143 D C -1.026 175.429 176.300 0.258 0.000 1.109 143 D CA -0.130 54.017 54.000 0.245 0.000 0.845 143 D CB 2.442 43.366 40.800 0.207 0.000 1.160 143 D HN 0.234 nan 8.370 nan 0.000 0.534 144 V N 3.534 123.629 119.914 0.301 0.000 2.357 144 V HA 0.246 4.366 4.120 -0.000 0.000 0.284 144 V C -0.912 175.397 176.094 0.358 0.000 1.018 144 V CA -0.605 61.851 62.300 0.261 0.000 0.841 144 V CB 0.835 32.746 31.823 0.146 0.000 0.991 144 V HN 0.381 nan 8.190 nan 0.000 0.437 145 Y N 3.411 123.744 120.300 0.055 0.000 2.328 145 Y HA 0.512 5.062 4.550 -0.000 0.000 0.333 145 Y C 0.110 176.042 175.900 0.054 0.000 0.958 145 Y CA -1.002 57.135 58.100 0.061 0.000 1.167 145 Y CB 2.078 40.574 38.460 0.060 0.000 1.151 145 Y HN 0.391 nan 8.280 nan 0.000 0.470 146 V N 6.332 126.316 119.914 0.118 0.000 2.408 146 V HA 0.123 4.243 4.120 -0.000 0.000 0.267 146 V C 0.773 176.937 176.094 0.117 0.000 1.047 146 V CA -0.021 62.341 62.300 0.103 0.000 0.937 146 V CB 0.699 32.590 31.823 0.113 0.000 0.999 146 V HN 0.811 nan 8.190 nan 0.000 0.472 147 L N 2.085 123.359 121.223 0.085 0.000 2.470 147 L HA 0.437 4.777 4.340 -0.000 0.000 0.219 147 L C 0.239 177.137 176.870 0.047 0.000 1.071 147 L CA 0.545 55.430 54.840 0.075 0.000 0.850 147 L CB 0.307 42.399 42.059 0.055 0.000 1.040 147 L HN 0.545 nan 8.230 nan 0.000 0.475 148 D N -1.000 119.423 120.400 0.038 0.000 2.890 148 D HA 0.187 4.827 4.640 -0.000 0.000 0.233 148 D C -1.629 174.701 176.300 0.051 0.000 1.306 148 D CA -0.429 53.592 54.000 0.036 0.000 0.929 148 D CB 1.436 42.245 40.800 0.015 0.000 1.512 148 D HN -0.100 nan 8.370 nan 0.000 0.568 149 Y N 2.086 122.359 120.300 -0.044 0.000 2.535 149 Y HA 0.465 5.015 4.550 0.000 0.000 0.349 149 Y C 1.247 177.117 175.900 -0.050 0.000 0.992 149 Y CA -0.045 58.029 58.100 -0.042 0.000 1.248 149 Y CB 1.136 39.537 38.460 -0.098 0.000 1.124 149 Y HN 0.547 nan 8.280 nan 0.000 0.520 150 G N 2.852 111.635 108.800 -0.027 0.000 3.159 150 G HA2 0.427 4.387 3.960 -0.000 0.000 0.232 150 G HA3 0.427 4.387 3.960 -0.000 0.000 0.232 150 G C 0.375 175.271 174.900 -0.008 0.000 1.116 150 G CA 0.174 45.281 45.100 0.013 0.000 0.767 150 G HN 1.130 nan 8.290 nan 0.000 0.547 151 G N 0.258 108.998 108.800 -0.100 0.000 2.663 151 G HA2 0.178 4.138 3.960 -0.000 0.000 0.686 151 G HA3 0.178 4.138 3.960 -0.000 0.000 0.686 151 G C -0.061 174.748 174.900 -0.151 0.000 1.246 151 G CA 0.057 45.122 45.100 -0.059 0.000 0.795 151 G HN 1.276 nan 8.290 nan 0.000 0.627 152 N N -1.140 117.501 118.700 -0.098 0.000 2.671 152 N HA -0.166 4.574 4.740 -0.000 0.000 0.261 152 N C 1.325 176.762 175.510 -0.121 0.000 1.053 152 N CA 1.630 54.634 53.050 -0.078 0.000 0.732 152 N CB -0.850 37.609 38.487 -0.047 0.000 0.887 152 N HN 1.431 nan 8.380 nan 0.000 0.546 153 V N 0.607 120.396 119.914 -0.208 0.000 2.453 153 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 153 V C 2.323 178.368 176.094 -0.081 0.000 1.048 153 V CA 1.518 63.687 62.300 -0.218 0.000 1.049 153 V CB -0.484 31.142 31.823 -0.328 0.000 0.672 153 V HN 0.584 nan 8.190 nan 0.000 0.457 154 L N 0.888 122.086 121.223 -0.042 0.000 2.013 154 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 154 L C 2.056 178.936 176.870 0.016 0.000 1.073 154 L CA 2.280 57.116 54.840 -0.006 0.000 0.753 154 L CB -0.956 41.103 42.059 -0.000 0.000 0.890 154 L HN 0.324 nan 8.230 nan 0.000 0.432 155 D N -0.249 120.174 120.400 0.039 0.000 2.117 155 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 155 D C 2.191 178.520 176.300 0.050 0.000 0.987 155 D CA 1.516 55.564 54.000 0.081 0.000 0.829 155 D CB -0.331 40.575 40.800 0.177 0.000 0.961 155 D HN 0.511 nan 8.370 nan 0.000 0.460 156 A N 0.021 122.855 122.820 0.025 0.000 2.015 156 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 156 A C 2.389 179.971 177.584 -0.003 0.000 1.163 156 A CA 0.940 52.976 52.037 -0.001 0.000 0.646 156 A CB -0.716 18.268 19.000 -0.026 0.000 0.806 156 A HN 0.330 nan 8.150 nan 0.000 0.448 157 C N -1.542 117.761 119.300 0.005 0.000 2.500 157 C HA -0.036 4.424 4.460 -0.000 0.000 0.279 157 C C 2.988 177.996 174.990 0.029 0.000 1.288 157 C CA 1.356 60.386 59.018 0.020 0.000 1.710 157 C CB -1.307 26.447 27.740 0.023 0.000 2.052 157 C HN 0.630 nan 8.230 nan 0.000 0.488 158 T N 2.089 116.661 114.554 0.030 0.000 2.624 158 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 158 T C 1.682 176.402 174.700 0.033 0.000 1.041 158 T CA 1.676 63.799 62.100 0.038 0.000 1.159 158 T CB -0.462 68.432 68.868 0.044 0.000 0.863 158 T HN 0.452 nan 8.240 nan 0.000 0.434 159 L N 0.696 121.927 121.223 0.014 0.000 1.994 159 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 159 L C 3.137 180.005 176.870 -0.002 0.000 1.071 159 L CA 1.449 56.283 54.840 -0.009 0.000 0.745 159 L CB -0.874 41.158 42.059 -0.045 0.000 0.892 159 L HN 0.257 nan 8.230 nan 0.000 0.431 160 A N -0.487 122.332 122.820 -0.001 0.000 1.948 160 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 160 A C 2.502 180.110 177.584 0.039 0.000 1.177 160 A CA 2.301 54.343 52.037 0.010 0.000 0.636 160 A CB -0.629 18.379 19.000 0.013 0.000 0.815 160 A HN 0.426 nan 8.150 nan 0.000 0.449 161 S N -0.595 115.135 115.700 0.050 0.000 2.338 161 S HA -0.119 4.351 4.470 -0.000 0.000 0.218 161 S C 1.926 176.576 174.600 0.084 0.000 1.032 161 S CA 1.329 59.568 58.200 0.066 0.000 0.999 161 S CB -0.640 62.599 63.200 0.064 0.000 0.905 161 S HN 0.338 nan 8.310 nan 0.000 0.439 162 V N 2.289 122.259 119.914 0.094 0.000 2.324 162 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 162 V C 2.626 178.841 176.094 0.201 0.000 1.060 162 V CA 1.924 64.319 62.300 0.157 0.000 1.042 162 V CB -1.232 30.665 31.823 0.122 0.000 0.650 162 V HN 0.553 nan 8.190 nan 0.000 0.450 163 A N -0.332 122.551 122.820 0.105 0.000 1.898 163 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 163 A C 2.437 180.090 177.584 0.115 0.000 1.181 163 A CA 2.024 54.116 52.037 0.093 0.000 0.620 163 A CB -0.804 18.212 19.000 0.027 0.000 0.819 163 A HN 0.589 nan 8.150 nan 0.000 0.442 164 A N -0.141 122.731 122.820 0.088 0.000 1.908 164 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 164 A C 2.178 179.798 177.584 0.061 0.000 1.181 164 A CA 1.577 53.657 52.037 0.072 0.000 0.627 164 A CB -0.666 18.373 19.000 0.064 0.000 0.818 164 A HN 0.478 nan 8.150 nan 0.000 0.445 165 L N -2.460 118.803 121.223 0.066 0.000 2.046 165 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 165 L C 2.528 179.365 176.870 -0.055 0.000 1.077 165 L CA 1.485 56.322 54.840 -0.005 0.000 0.747 165 L CB -0.629 41.420 42.059 -0.015 0.000 0.896 165 L HN 0.451 nan 8.230 nan 0.000 0.432 166 Y N -0.501 119.787 120.300 -0.020 0.000 2.421 166 Y HA -0.171 4.379 4.550 -0.000 0.000 0.292 166 Y C 2.467 178.350 175.900 -0.028 0.000 1.136 166 Y CA 1.245 59.332 58.100 -0.022 0.000 1.255 166 Y CB -0.275 38.183 38.460 -0.004 0.000 0.991 166 Y HN 0.269 nan 8.280 nan 0.000 0.552 167 N N -0.361 118.400 118.700 0.102 0.000 2.463 167 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 167 N C -0.235 175.262 175.510 -0.021 0.000 1.078 167 N CA 0.264 53.342 53.050 0.046 0.000 0.902 167 N CB 0.186 38.707 38.487 0.056 0.000 0.970 167 N HN 0.108 nan 8.380 nan 0.000 0.451 168 T N 1.590 116.107 114.554 -0.063 0.000 2.870 168 T HA 0.124 4.474 4.350 -0.000 0.000 0.300 168 T C -0.056 174.524 174.700 -0.200 0.000 0.989 168 T CA 0.241 62.267 62.100 -0.123 0.000 1.139 168 T CB 1.154 69.938 68.868 -0.141 0.000 0.920 168 T HN -0.014 nan 8.240 nan 0.000 0.537 169 K N 2.547 122.786 120.400 -0.268 0.000 2.213 169 K HA 0.509 4.829 4.320 -0.000 0.000 0.270 169 K C -0.562 175.626 176.600 -0.687 0.000 1.002 169 K CA -0.475 55.554 56.287 -0.430 0.000 0.868 169 K CB 1.227 33.457 32.500 -0.450 0.000 1.093 169 K HN 0.333 nan 8.250 nan 0.000 0.454 170 V N 4.158 123.707 119.914 -0.608 0.000 2.644 170 V HA 0.334 4.454 4.120 -0.000 0.000 0.295 170 V C -0.310 175.419 176.094 -0.610 0.000 1.053 170 V CA -0.615 61.299 62.300 -0.642 0.000 0.987 170 V CB 0.440 31.991 31.823 -0.453 0.000 1.006 170 V HN 0.578 nan 8.190 nan 0.000 0.472 171 Y N 0.752 120.989 120.300 -0.105 0.000 2.631 171 Y HA 0.633 5.183 4.550 -0.000 0.000 0.328 171 Y C 0.756 176.745 175.900 0.148 0.000 1.118 171 Y CA -0.859 57.269 58.100 0.047 0.000 1.206 171 Y CB 0.873 39.382 38.460 0.082 0.000 1.337 171 Y HN 0.605 nan 8.280 nan 0.000 0.515 172 K N 0.243 120.837 120.400 0.323 0.000 2.382 172 K HA 0.516 4.836 4.320 -0.000 0.000 0.275 172 K C -0.783 175.951 176.600 0.223 0.000 1.009 172 K CA -0.366 56.050 56.287 0.216 0.000 0.970 172 K CB -0.262 32.325 32.500 0.145 0.000 0.934 172 K HN 0.538 nan 8.250 nan 0.000 0.479 173 V N 0.738 120.751 119.914 0.165 0.000 2.250 173 V HA 0.514 4.634 4.120 -0.000 0.000 0.268 173 V C 0.479 176.600 176.094 0.046 0.000 1.043 173 V CA -0.669 61.697 62.300 0.110 0.000 0.814 173 V CB 0.112 31.987 31.823 0.087 0.000 1.072 173 V HN 0.956 nan 8.190 nan 0.000 0.451 174 E N 2.207 122.430 120.200 0.037 0.000 2.220 174 E HA 0.527 4.877 4.350 -0.000 0.000 0.272 174 E C 0.362 176.960 176.600 -0.003 0.000 1.099 174 E CA 0.554 56.965 56.400 0.018 0.000 0.907 174 E CB 0.425 30.135 29.700 0.018 0.000 1.022 174 E HN 1.091 nan 8.360 nan 0.000 0.428 181 S N 0.245 115.928 115.700 -0.028 0.000 2.570 181 S HA 0.857 5.327 4.470 -0.000 0.000 0.286 181 S C -0.468 174.134 174.600 0.004 0.000 1.099 181 S CA -0.171 58.020 58.200 -0.015 0.000 0.913 181 S CB 1.586 64.781 63.200 -0.008 0.000 1.085 181 S HN 1.627 nan 8.310 nan 0.000 0.480 182 V N 2.543 122.472 119.914 0.025 0.000 2.644 182 V HA 0.527 4.647 4.120 -0.000 0.000 0.295 182 V C 0.317 176.437 176.094 0.044 0.000 1.053 182 V CA -1.010 61.341 62.300 0.084 0.000 0.987 182 V CB 1.472 33.382 31.823 0.146 0.000 1.006 182 V HN 0.902 nan 8.190 nan 0.000 0.472 183 N N 2.583 121.320 118.700 0.062 0.000 2.569 183 N HA 0.265 5.005 4.740 -0.000 0.000 0.254 183 N C 0.015 175.460 175.510 -0.109 0.000 1.004 183 N CA -0.562 52.485 53.050 -0.004 0.000 0.904 183 N CB 1.098 39.605 38.487 0.033 0.000 1.165 183 N HN 0.644 nan 8.380 nan 0.000 0.513 184 K N 2.071 122.294 120.400 -0.295 0.000 2.627 184 K HA 0.053 4.373 4.320 -0.000 0.000 0.212 184 K C 0.237 176.522 176.600 -0.525 0.000 1.041 184 K CA 0.043 55.858 56.287 -0.787 0.000 1.205 184 K CB -0.028 32.071 32.500 -0.668 0.000 0.936 184 K HN 0.586 nan 8.250 nan 0.000 0.489 185 N N -1.647 116.957 118.700 -0.159 0.000 2.036 185 N HA -0.043 4.697 4.740 -0.000 0.000 0.228 185 N C -0.322 175.247 175.510 0.098 0.000 1.368 185 N CA -0.060 52.996 53.050 0.010 0.000 0.846 185 N CB 0.133 38.611 38.487 -0.015 0.000 1.145 185 N HN 0.038 nan 8.380 nan 0.000 0.502 186 E N 1.109 121.387 120.200 0.131 0.000 2.028 186 E HA 0.514 4.864 4.350 -0.000 0.000 0.266 186 E C -0.582 176.158 176.600 0.234 0.000 0.962 186 E CA -0.766 55.720 56.400 0.143 0.000 0.784 186 E CB 0.664 30.423 29.700 0.098 0.000 1.114 186 E HN 0.201 nan 8.360 nan 0.000 0.414 187 V N 3.789 123.814 119.914 0.185 0.000 2.439 187 V HA 0.002 4.122 4.120 -0.000 0.000 0.271 187 V C 1.575 177.674 176.094 0.008 0.000 1.040 187 V CA -0.018 62.322 62.300 0.067 0.000 1.002 187 V CB 0.993 32.809 31.823 -0.011 0.000 1.000 187 V HN 0.734 nan 8.190 nan 0.000 0.477 188 V N 4.493 124.394 119.914 -0.022 0.000 2.446 188 V HA 0.313 4.433 4.120 -0.000 0.000 0.244 188 V C 1.254 177.319 176.094 -0.047 0.000 1.039 188 V CA 1.977 64.273 62.300 -0.006 0.000 1.045 188 V CB 0.111 31.958 31.823 0.040 0.000 0.681 188 V HN 1.064 nan 8.190 nan 0.000 0.459 189 G N -1.143 107.591 108.800 -0.110 0.000 2.474 189 G HA2 0.322 4.282 3.960 -0.000 0.000 0.234 189 G HA3 0.322 4.282 3.960 -0.000 0.000 0.234 189 G C -1.456 173.343 174.900 -0.168 0.000 1.204 189 G CA -0.630 44.403 45.100 -0.111 0.000 0.939 189 G HN 0.030 nan 8.290 nan 0.000 0.491 190 K N -0.668 119.640 120.400 -0.154 0.000 2.313 190 K HA 0.643 4.963 4.320 -0.000 0.000 0.235 190 K C -0.987 175.483 176.600 -0.216 0.000 1.035 190 K CA -0.941 55.235 56.287 -0.186 0.000 0.868 190 K CB 2.186 34.600 32.500 -0.144 0.000 1.232 190 K HN 0.210 nan 8.250 nan 0.000 0.459 191 L N 3.036 124.109 121.223 -0.251 0.000 2.456 191 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 191 L C -1.891 174.836 176.870 -0.238 0.000 1.189 191 L CA -1.311 53.374 54.840 -0.259 0.000 0.846 191 L CB -0.191 41.706 42.059 -0.270 0.000 1.111 191 L HN 0.399 nan 8.230 nan 0.000 0.475 192 P HA 0.113 nan 4.420 nan 0.000 0.249 192 P C -0.907 176.275 177.300 -0.197 0.000 1.737 192 P CA 0.057 63.063 63.100 -0.157 0.000 1.128 192 P CB -0.203 31.435 31.700 -0.102 0.000 1.942 193 L N 3.096 124.162 121.223 -0.263 0.000 2.272 193 L HA 0.312 4.652 4.340 -0.000 0.000 0.289 193 L C 1.631 178.363 176.870 -0.229 0.000 1.032 193 L CA -0.597 54.054 54.840 -0.314 0.000 0.810 193 L CB 1.004 42.689 42.059 -0.622 0.000 1.205 193 L HN 0.062 nan 8.230 nan 0.000 0.422 194 N N 2.213 120.720 118.700 -0.322 0.000 2.171 194 N HA -0.044 4.696 4.740 -0.000 0.000 0.184 194 N C -0.704 174.654 175.510 -0.253 0.000 1.021 194 N CA 1.146 53.948 53.050 -0.414 0.000 0.854 194 N CB 0.252 38.273 38.487 -0.777 0.000 0.994 194 N HN 0.561 nan 8.380 nan 0.000 0.426 195 Y N -2.908 117.476 120.300 0.139 0.000 2.732 195 Y HA 0.481 5.031 4.550 -0.000 0.000 0.342 195 Y C -3.040 173.000 175.900 0.233 0.000 1.203 195 Y CA -2.543 55.669 58.100 0.185 0.000 1.092 195 Y CB -0.001 38.517 38.460 0.097 0.000 1.345 195 Y HN -0.194 nan 8.280 nan 0.000 0.458 196 P HA 0.443 nan 4.420 nan 0.000 0.274 196 P C -0.977 176.472 177.300 0.249 0.000 1.246 196 P CA -0.275 62.977 63.100 0.252 0.000 0.795 196 P CB 2.237 33.923 31.700 -0.023 0.000 1.006 197 V N 0.952 120.975 119.914 0.181 0.000 2.709 197 V HA 0.379 4.499 4.120 -0.000 0.000 0.308 197 V C 0.037 176.189 176.094 0.098 0.000 1.062 197 V CA -0.736 61.652 62.300 0.147 0.000 0.901 197 V CB 2.335 34.258 31.823 0.167 0.000 1.003 197 V HN 0.493 nan 8.190 nan 0.000 0.425 198 V N 1.385 121.360 119.914 0.102 0.000 2.769 198 V HA 0.809 4.929 4.120 -0.000 0.000 0.312 198 V C -0.278 175.896 176.094 0.134 0.000 1.061 198 V CA -0.381 61.973 62.300 0.089 0.000 0.931 198 V CB 1.941 33.796 31.823 0.053 0.000 1.010 198 V HN 0.772 nan 8.190 nan 0.000 0.433 199 T N 5.144 119.766 114.554 0.114 0.000 2.797 199 T HA 0.751 5.101 4.350 -0.000 0.000 0.279 199 T C -0.644 174.175 174.700 0.198 0.000 0.991 199 T CA 0.000 62.181 62.100 0.134 0.000 0.979 199 T CB 1.127 70.040 68.868 0.075 0.000 0.943 199 T HN 0.582 nan 8.240 nan 0.000 0.444 200 I N 2.546 123.283 120.570 0.279 0.000 2.406 200 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 200 I C 0.161 176.448 176.117 0.283 0.000 0.999 200 I CA -0.090 61.415 61.300 0.342 0.000 1.124 200 I CB 1.944 40.183 38.000 0.399 0.000 1.289 200 I HN 0.492 nan 8.210 nan 0.000 0.441 201 S N 4.930 120.747 115.700 0.195 0.000 2.442 201 S HA 0.653 5.123 4.470 -0.000 0.000 0.297 201 S C -0.436 174.215 174.600 0.085 0.000 1.131 201 S CA -0.609 57.657 58.200 0.110 0.000 1.092 201 S CB 1.331 64.559 63.200 0.047 0.000 0.998 201 S HN 0.280 nan 8.310 nan 0.000 0.478 202 V N 2.863 122.847 119.914 0.117 0.000 2.409 202 V HA 0.702 4.822 4.120 -0.000 0.000 0.291 202 V C 0.113 176.243 176.094 0.060 0.000 1.020 202 V CA -0.807 61.547 62.300 0.089 0.000 0.848 202 V CB 1.279 33.199 31.823 0.162 0.000 0.990 202 V HN 0.947 nan 8.190 nan 0.000 0.430 203 A N 4.265 127.102 122.820 0.027 0.000 2.292 203 A HA 0.722 5.042 4.320 -0.000 0.000 0.319 203 A C -0.118 177.497 177.584 0.051 0.000 1.206 203 A CA -0.690 51.370 52.037 0.038 0.000 0.835 203 A CB 0.780 19.803 19.000 0.039 0.000 1.164 203 A HN 0.880 nan 8.150 nan 0.000 0.505 204 K N 2.569 123.007 120.400 0.062 0.000 2.267 204 K HA 0.478 4.798 4.320 -0.000 0.000 0.282 204 K C -1.330 175.334 176.600 0.106 0.000 1.078 204 K CA -0.020 56.311 56.287 0.074 0.000 0.903 204 K CB 0.594 33.127 32.500 0.055 0.000 1.111 204 K HN 0.309 nan 8.250 nan 0.000 0.475 205 V N 5.109 125.126 119.914 0.172 0.000 2.417 205 V HA 0.222 4.342 4.120 -0.000 0.000 0.291 205 V C 0.501 176.749 176.094 0.256 0.000 1.024 205 V CA -0.401 62.040 62.300 0.235 0.000 0.861 205 V CB 0.756 32.819 31.823 0.401 0.000 0.985 205 V HN 1.145 nan 8.190 nan 0.000 0.436 206 D N 3.498 123.995 120.400 0.162 0.000 4.072 206 D HA -0.316 4.324 4.640 -0.000 0.000 0.146 206 D C 1.487 177.799 176.300 0.020 0.000 0.777 206 D CA 2.459 56.526 54.000 0.110 0.000 1.099 206 D CB -0.296 40.622 40.800 0.196 0.000 0.497 206 D HN 0.802 nan 8.370 nan 0.000 0.483 207 K N -0.643 119.686 120.400 -0.118 0.000 2.374 207 K HA 0.177 4.497 4.320 -0.000 0.000 0.202 207 K C 0.039 176.429 176.600 -0.351 0.000 1.040 207 K CA -0.212 55.907 56.287 -0.279 0.000 1.085 207 K CB 0.260 32.521 32.500 -0.399 0.000 0.873 207 K HN 0.390 nan 8.250 nan 0.000 0.539 208 Y N 1.344 121.683 120.300 0.066 0.000 2.403 208 Y HA 0.441 4.991 4.550 -0.000 0.000 0.323 208 Y C 0.092 175.976 175.900 -0.027 0.000 1.226 208 Y CA -1.172 56.935 58.100 0.013 0.000 1.235 208 Y CB 1.187 39.653 38.460 0.011 0.000 1.248 208 Y HN -0.169 nan 8.280 nan 0.000 0.489 209 L N 2.270 123.545 121.223 0.087 0.000 2.329 209 L HA 0.720 5.060 4.340 -0.000 0.000 0.279 209 L C -1.133 175.689 176.870 -0.080 0.000 1.014 209 L CA -1.029 53.819 54.840 0.014 0.000 0.814 209 L CB 1.756 43.826 42.059 0.019 0.000 1.257 209 L HN 0.328 nan 8.230 nan 0.000 0.424 210 V N 3.328 123.182 119.914 -0.099 0.000 2.569 210 V HA 0.322 4.442 4.120 -0.000 0.000 0.301 210 V C -0.158 175.860 176.094 -0.127 0.000 1.044 210 V CA -0.656 61.532 62.300 -0.187 0.000 0.874 210 V CB 2.447 34.104 31.823 -0.277 0.000 1.002 210 V HN 0.401 nan 8.190 nan 0.000 0.424 211 V N 3.964 123.784 119.914 -0.155 0.000 2.530 211 V HA 0.315 4.435 4.120 -0.000 0.000 0.282 211 V C 0.391 176.283 176.094 -0.337 0.000 1.048 211 V CA 0.049 62.235 62.300 -0.190 0.000 0.997 211 V CB 1.060 32.783 31.823 -0.167 0.000 0.987 211 V HN 1.141 nan 8.190 nan 0.000 0.477 212 D N 4.267 124.435 120.400 -0.388 0.000 3.278 212 D HA -0.118 4.522 4.640 -0.000 0.000 0.233 212 D C -2.342 173.827 176.300 -0.218 0.000 1.149 212 D CA -0.079 53.662 54.000 -0.432 0.000 0.957 212 D CB 0.031 40.257 40.800 -0.956 0.000 0.913 212 D HN 0.413 nan 8.370 nan 0.000 0.409 213 P HA 0.159 nan 4.420 nan 0.000 0.276 213 P C -0.001 177.284 177.300 -0.024 0.000 1.230 213 P CA -0.206 62.871 63.100 -0.040 0.000 0.776 213 P CB 0.847 32.549 31.700 0.002 0.000 0.888 214 D N 2.636 123.038 120.400 0.002 0.000 2.440 214 D HA -0.000 4.640 4.640 -0.000 0.000 0.269 214 D C 1.260 177.577 176.300 0.029 0.000 1.249 214 D CA -0.484 53.522 54.000 0.010 0.000 1.055 214 D CB -0.237 40.572 40.800 0.015 0.000 1.104 214 D HN 0.068 nan 8.370 nan 0.000 0.561 215 L N -0.016 121.226 121.223 0.031 0.000 2.017 215 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 215 L C 1.621 178.497 176.870 0.010 0.000 1.073 215 L CA 1.926 56.783 54.840 0.028 0.000 0.745 215 L CB -1.014 41.057 42.059 0.019 0.000 0.894 215 L HN 0.388 nan 8.230 nan 0.000 0.432 216 D N -0.534 119.877 120.400 0.018 0.000 2.097 216 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 216 D C 2.034 178.350 176.300 0.025 0.000 0.989 216 D CA 1.534 55.542 54.000 0.014 0.000 0.827 216 D CB 0.084 40.889 40.800 0.009 0.000 0.966 216 D HN 0.501 nan 8.370 nan 0.000 0.456 217 E N 0.673 120.904 120.200 0.052 0.000 2.110 217 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 217 E C 2.072 178.719 176.600 0.078 0.000 0.988 217 E CA 0.704 57.162 56.400 0.097 0.000 0.804 217 E CB 0.053 29.840 29.700 0.145 0.000 0.745 217 E HN 0.358 nan 8.360 nan 0.000 0.458 218 E N 0.253 120.486 120.200 0.055 0.000 2.077 218 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 218 E C 2.204 178.826 176.600 0.036 0.000 0.989 218 E CA 1.401 57.831 56.400 0.050 0.000 0.800 218 E CB -0.037 29.700 29.700 0.061 0.000 0.746 218 E HN 0.221 nan 8.360 nan 0.000 0.452 219 S N 0.879 116.590 115.700 0.019 0.000 2.474 219 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 219 S C 1.987 176.598 174.600 0.018 0.000 0.997 219 S CA 0.873 59.079 58.200 0.009 0.000 0.949 219 S CB -0.523 62.675 63.200 -0.004 0.000 0.766 219 S HN 0.429 nan 8.310 nan 0.000 0.517 220 I N -1.173 119.414 120.570 0.027 0.000 4.070 220 I HA 0.384 4.554 4.170 -0.000 0.000 0.328 220 I C 0.801 176.949 176.117 0.051 0.000 1.298 220 I CA -0.802 60.516 61.300 0.029 0.000 1.173 220 I CB -0.070 37.936 38.000 0.009 0.000 1.051 220 I HN 0.236 nan 8.210 nan 0.000 0.409 221 M N 0.876 120.515 119.600 0.065 0.000 2.245 221 M HA 0.221 4.701 4.480 -0.000 0.000 0.330 221 M C 0.013 176.345 176.300 0.055 0.000 1.098 221 M CA 0.426 55.772 55.300 0.077 0.000 1.172 221 M CB 0.695 33.340 32.600 0.076 0.000 1.467 221 M HN -0.080 nan 8.290 nan 0.000 0.454 222 D N 2.032 122.465 120.400 0.056 0.000 2.091 222 D HA 0.246 4.886 4.640 -0.000 0.000 0.199 222 D C 0.390 176.708 176.300 0.030 0.000 0.980 222 D CA 1.674 55.697 54.000 0.039 0.000 0.831 222 D CB 0.069 40.892 40.800 0.037 0.000 0.987 222 D HN 0.750 nan 8.370 nan 0.000 0.460 223 A N -0.728 122.112 122.820 0.033 0.000 2.601 223 A HA 0.566 4.886 4.320 -0.000 0.000 0.291 223 A C -1.356 176.243 177.584 0.025 0.000 1.075 223 A CA -0.860 51.190 52.037 0.022 0.000 0.671 223 A CB 1.508 20.516 19.000 0.013 0.000 1.277 223 A HN 0.052 nan 8.150 nan 0.000 0.417 224 K N 0.314 120.722 120.400 0.012 0.000 2.395 224 K HA 0.882 5.202 4.320 -0.000 0.000 0.247 224 K C -1.533 175.054 176.600 -0.023 0.000 0.973 224 K CA -0.647 55.646 56.287 0.010 0.000 0.828 224 K CB 2.304 34.812 32.500 0.013 0.000 1.272 224 K HN 0.818 nan 8.250 nan 0.000 0.439 225 I N 1.294 121.845 120.570 -0.031 0.000 2.533 225 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 225 I C -1.533 174.456 176.117 -0.213 0.000 1.056 225 I CA -0.469 60.741 61.300 -0.150 0.000 1.057 225 I CB 2.394 40.307 38.000 -0.145 0.000 1.240 225 I HN 0.819 nan 8.210 nan 0.000 0.423 226 S N 6.712 122.192 115.700 -0.365 0.000 2.473 226 S HA 0.647 5.117 4.470 -0.000 0.000 0.307 226 S C -1.005 173.297 174.600 -0.497 0.000 1.094 226 S CA -0.380 57.669 58.200 -0.251 0.000 1.070 226 S CB 1.159 64.291 63.200 -0.113 0.000 1.019 226 S HN 0.378 nan 8.310 nan 0.000 0.480 227 F N 1.187 121.121 119.950 -0.026 0.000 2.493 227 F HA 0.466 4.993 4.527 0.000 0.000 0.329 227 F C 0.608 176.262 175.800 -0.243 0.000 1.126 227 F CA -0.599 57.293 58.000 -0.181 0.000 0.937 227 F CB 1.794 40.685 39.000 -0.181 0.000 1.146 227 F HN 0.370 nan 8.300 nan 0.000 0.442 228 S N 2.707 118.296 115.700 -0.185 0.000 2.480 228 S HA 0.595 5.065 4.470 -0.000 0.000 0.286 228 S C -1.290 173.123 174.600 -0.311 0.000 1.180 228 S CA -0.546 57.575 58.200 -0.132 0.000 1.075 228 S CB 0.544 63.708 63.200 -0.060 0.000 0.996 228 S HN 0.439 nan 8.310 nan 0.000 0.487 229 Y N 0.765 121.104 120.300 0.065 0.000 2.462 229 Y HA 0.425 4.975 4.550 -0.000 0.000 0.346 229 Y C 0.969 176.857 175.900 -0.019 0.000 0.976 229 Y CA -0.954 57.158 58.100 0.021 0.000 1.044 229 Y CB 1.694 40.159 38.460 0.007 0.000 1.230 229 Y HN 0.660 nan 8.280 nan 0.000 0.455 230 T N -0.940 113.665 114.554 0.085 0.000 2.874 230 T HA 0.266 4.616 4.350 -0.000 0.000 0.281 230 T C -2.144 172.477 174.700 -0.132 0.000 0.994 230 T CA -2.064 59.956 62.100 -0.133 0.000 1.015 230 T CB 1.521 70.159 68.868 -0.384 0.000 1.028 230 T HN 0.306 nan 8.240 nan 0.000 0.523 231 P HA -0.115 nan 4.420 nan 0.000 0.216 231 P C 1.247 178.472 177.300 -0.124 0.000 1.150 231 P CA 1.182 64.200 63.100 -0.138 0.000 0.843 231 P CB -0.079 31.545 31.700 -0.126 0.000 0.787 232 D N -0.803 119.501 120.400 -0.160 0.000 2.378 232 D HA -0.079 4.561 4.640 -0.000 0.000 0.227 232 D C 0.299 176.562 176.300 -0.063 0.000 1.012 232 D CA 0.308 54.248 54.000 -0.101 0.000 0.905 232 D CB -0.321 40.420 40.800 -0.097 0.000 0.895 232 D HN -0.027 nan 8.370 nan 0.000 0.532 233 L N -0.444 120.756 121.223 -0.038 0.000 3.783 233 L HA -0.172 4.168 4.340 -0.000 0.000 0.409 233 L C -0.072 176.878 176.870 0.133 0.000 1.223 233 L CA 0.350 55.208 54.840 0.030 0.000 0.888 233 L CB -2.266 39.740 42.059 -0.088 0.000 2.018 233 L HN 0.168 nan 8.230 nan 0.000 0.780 234 K N 0.446 120.909 120.400 0.105 0.000 2.201 234 K HA 0.574 4.894 4.320 -0.000 0.000 0.278 234 K C 0.462 177.129 176.600 0.111 0.000 1.027 234 K CA -0.709 55.631 56.287 0.088 0.000 0.909 234 K CB 0.653 33.167 32.500 0.022 0.000 1.062 234 K HN 0.235 nan 8.250 nan 0.000 0.465 235 I N 4.111 124.719 120.570 0.063 0.000 2.618 235 I HA -0.074 4.096 4.170 -0.000 0.000 0.284 235 I C 0.718 176.793 176.117 -0.071 0.000 1.146 235 I CA 0.083 61.314 61.300 -0.114 0.000 1.425 235 I CB 0.944 38.908 38.000 -0.061 0.000 1.383 235 I HN 0.420 nan 8.210 nan 0.000 0.562 236 V N 5.194 125.041 119.914 -0.111 0.000 3.337 236 V HA 0.494 4.614 4.120 -0.000 0.000 0.307 236 V C 0.261 176.328 176.094 -0.045 0.000 1.505 236 V CA 0.422 62.698 62.300 -0.039 0.000 1.072 236 V CB 0.651 32.478 31.823 0.007 0.000 0.929 236 V HN 0.968 nan 8.190 nan 0.000 0.455 237 G N 0.709 109.459 108.800 -0.083 0.000 2.433 237 G HA2 0.467 4.427 3.960 -0.000 0.000 0.306 237 G HA3 0.467 4.427 3.960 -0.000 0.000 0.306 237 G C -1.596 173.222 174.900 -0.137 0.000 1.627 237 G CA -0.504 44.546 45.100 -0.084 0.000 0.893 237 G HN 0.092 nan 8.290 nan 0.000 0.648 238 I N 0.525 121.001 120.570 -0.156 0.000 2.582 238 I HA 0.612 4.782 4.170 -0.000 0.000 0.292 238 I C -0.604 175.371 176.117 -0.237 0.000 1.066 238 I CA -0.926 60.200 61.300 -0.290 0.000 1.053 238 I CB 2.672 40.503 38.000 -0.281 0.000 1.241 238 I HN 0.444 nan 8.210 nan 0.000 0.421 239 Q N 5.443 125.070 119.800 -0.288 0.000 2.350 239 Q HA 0.289 4.629 4.340 -0.000 0.000 0.255 239 Q C -1.133 174.755 176.000 -0.187 0.000 0.951 239 Q CA -0.603 55.089 55.803 -0.185 0.000 0.751 239 Q CB 1.673 30.336 28.738 -0.125 0.000 1.296 239 Q HN 0.487 nan 8.270 nan 0.000 0.453 240 K N 1.857 122.170 120.400 -0.145 0.000 2.270 240 K HA 0.573 4.893 4.320 -0.000 0.000 0.276 240 K C -0.947 175.614 176.600 -0.065 0.000 1.023 240 K CA 0.046 56.271 56.287 -0.102 0.000 0.955 240 K CB 0.938 33.395 32.500 -0.073 0.000 0.975 240 K HN 0.601 nan 8.250 nan 0.000 0.471 241 S N 0.648 116.321 115.700 -0.045 0.000 2.536 241 S HA 0.726 5.196 4.470 -0.000 0.000 0.271 241 S C -1.358 173.235 174.600 -0.010 0.000 1.134 241 S CA 0.219 58.404 58.200 -0.026 0.000 0.897 241 S CB 1.594 64.780 63.200 -0.024 0.000 1.094 241 S HN 1.072 nan 8.310 nan 0.000 0.473 242 G N 2.438 111.235 108.800 -0.004 0.000 2.515 242 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.686 242 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.686 242 G C -0.402 174.499 174.900 0.002 0.000 1.274 242 G CA -0.621 44.481 45.100 0.004 0.000 0.874 242 G HN 0.648 nan 8.290 nan 0.000 0.631 243 K N -0.025 120.378 120.400 0.005 0.000 2.487 243 K HA 0.248 4.568 4.320 -0.000 0.000 0.192 243 K C 1.483 178.086 176.600 0.005 0.000 1.027 243 K CA 0.711 57.000 56.287 0.003 0.000 1.054 243 K CB 0.468 32.971 32.500 0.004 0.000 0.824 243 K HN 0.771 nan 8.250 nan 0.000 0.510 244 G N 0.328 109.133 108.800 0.008 0.000 2.820 244 G HA2 0.368 4.328 3.960 -0.000 0.000 0.291 244 G HA3 0.368 4.328 3.960 -0.000 0.000 0.291 244 G C -0.469 174.435 174.900 0.007 0.000 1.323 244 G CA -0.568 44.538 45.100 0.009 0.000 1.055 244 G HN 0.140 nan 8.290 nan 0.000 0.520 245 S N -1.590 114.114 115.700 0.008 0.000 2.786 245 S HA 0.846 5.316 4.470 -0.000 0.000 0.307 245 S C -0.382 174.224 174.600 0.011 0.000 1.121 245 S CA -0.743 57.461 58.200 0.007 0.000 0.975 245 S CB 1.845 65.048 63.200 0.005 0.000 1.220 245 S HN 0.668 nan 8.310 nan 0.000 0.550 246 M N 1.804 121.410 119.600 0.011 0.000 2.365 246 M HA 0.349 4.829 4.480 -0.000 0.000 0.288 246 M C -0.545 175.764 176.300 0.016 0.000 1.152 246 M CA -0.329 54.981 55.300 0.017 0.000 0.948 246 M CB 2.326 34.940 32.600 0.023 0.000 1.729 246 M HN 1.067 nan 8.290 nan 0.000 0.487 247 S N 2.949 118.658 115.700 0.014 0.000 2.624 247 S HA 0.374 4.844 4.470 -0.000 0.000 0.263 247 S C 0.931 175.543 174.600 0.019 0.000 1.287 247 S CA -0.547 57.660 58.200 0.011 0.000 0.990 247 S CB 0.670 63.873 63.200 0.004 0.000 0.950 247 S HN 0.771 nan 8.310 nan 0.000 0.561 248 L N 0.899 122.132 121.223 0.016 0.000 1.994 248 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 248 L C 2.981 179.866 176.870 0.024 0.000 1.071 248 L CA 1.639 56.492 54.840 0.021 0.000 0.745 248 L CB -0.764 41.304 42.059 0.015 0.000 0.892 248 L HN 0.732 nan 8.230 nan 0.000 0.431 249 Q N -0.419 119.390 119.800 0.015 0.000 2.224 249 Q HA -0.177 4.163 4.340 -0.000 0.000 0.203 249 Q C 1.823 177.833 176.000 0.017 0.000 0.970 249 Q CA 1.122 56.932 55.803 0.012 0.000 0.865 249 Q CB -0.132 28.608 28.738 0.002 0.000 0.922 249 Q HN 0.416 nan 8.270 nan 0.000 0.445 250 D N 0.763 121.175 120.400 0.020 0.000 2.106 250 D HA -0.177 4.463 4.640 -0.000 0.000 0.191 250 D C 1.815 178.150 176.300 0.058 0.000 0.997 250 D CA 1.156 55.174 54.000 0.030 0.000 0.834 250 D CB -0.092 40.725 40.800 0.029 0.000 0.956 250 D HN 0.268 nan 8.370 nan 0.000 0.448 251 I N 0.903 121.518 120.570 0.075 0.000 2.226 251 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 251 I C 2.243 178.427 176.117 0.113 0.000 1.100 251 I CA 0.879 62.260 61.300 0.134 0.000 1.374 251 I CB -0.155 37.921 38.000 0.127 0.000 1.057 251 I HN -0.059 nan 8.210 nan 0.000 0.413 252 D N 0.907 121.341 120.400 0.057 0.000 2.103 252 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 252 D C 2.184 178.476 176.300 -0.012 0.000 0.997 252 D CA 1.803 55.815 54.000 0.020 0.000 0.833 252 D CB -0.100 40.707 40.800 0.011 0.000 0.961 252 D HN 0.363 nan 8.370 nan 0.000 0.447 253 Q N -0.079 119.719 119.800 -0.004 0.000 2.124 253 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 253 Q C 2.270 178.253 176.000 -0.028 0.000 0.977 253 Q CA 1.443 57.235 55.803 -0.018 0.000 0.850 253 Q CB -0.181 28.554 28.738 -0.006 0.000 0.901 253 Q HN 0.318 nan 8.270 nan 0.000 0.429 254 A N 1.670 124.500 122.820 0.016 0.000 1.873 254 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 254 A C 2.024 179.527 177.584 -0.133 0.000 1.193 254 A CA 2.021 54.094 52.037 0.060 0.000 0.629 254 A CB -0.671 18.471 19.000 0.237 0.000 0.826 254 A HN 0.476 nan 8.150 nan 0.000 0.447 255 E N 0.375 120.351 120.200 -0.374 0.000 2.072 255 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 255 E C 1.639 178.007 176.600 -0.387 0.000 0.985 255 E CA 1.835 57.700 56.400 -0.891 0.000 0.801 255 E CB -0.558 28.669 29.700 -0.788 0.000 0.750 255 E HN 0.484 nan 8.360 nan 0.000 0.452 256 N N -0.114 118.462 118.700 -0.207 0.000 2.036 256 N HA -0.137 4.603 4.740 -0.000 0.000 0.195 256 N C 1.679 177.112 175.510 -0.128 0.000 1.037 256 N CA 2.368 55.337 53.050 -0.135 0.000 0.855 256 N CB -0.825 37.612 38.487 -0.084 0.000 1.033 256 N HN 0.385 nan 8.380 nan 0.000 0.423 257 T N 0.489 114.982 114.554 -0.101 0.000 2.701 257 T HA -0.037 4.313 4.350 -0.000 0.000 0.263 257 T C 1.955 176.618 174.700 -0.061 0.000 1.040 257 T CA 1.444 63.505 62.100 -0.065 0.000 1.147 257 T CB -0.677 68.171 68.868 -0.032 0.000 0.865 257 T HN 0.333 nan 8.240 nan 0.000 0.426 258 A N 1.712 124.498 122.820 -0.057 0.000 1.927 258 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 258 A C 2.319 179.859 177.584 -0.073 0.000 1.185 258 A CA 2.281 54.344 52.037 0.045 0.000 0.639 258 A CB -0.669 18.385 19.000 0.090 0.000 0.820 258 A HN 0.442 nan 8.150 nan 0.000 0.451 259 R N -0.094 120.243 120.500 -0.272 0.000 2.062 259 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 259 R C 2.400 178.469 176.300 -0.386 0.000 1.128 259 R CA 1.683 57.412 56.100 -0.620 0.000 0.960 259 R CB -0.278 29.735 30.300 -0.479 0.000 0.855 259 R HN 0.639 nan 8.270 nan 0.000 0.432 260 S N -1.174 114.396 115.700 -0.217 0.000 2.555 260 S HA -0.029 4.441 4.470 -0.000 0.000 0.230 260 S C 1.369 175.908 174.600 -0.102 0.000 0.978 260 S CA 1.130 59.242 58.200 -0.147 0.000 0.934 260 S CB 0.187 63.326 63.200 -0.101 0.000 0.766 260 S HN 0.287 nan 8.310 nan 0.000 0.533 261 T N 2.086 116.590 114.554 -0.083 0.000 2.939 261 T HA 0.318 4.668 4.350 -0.000 0.000 0.254 261 T C 2.289 176.962 174.700 -0.046 0.000 1.041 261 T CA 0.737 62.834 62.100 -0.004 0.000 1.142 261 T CB -0.664 68.268 68.868 0.108 0.000 0.874 261 T HN 0.547 nan 8.240 nan 0.000 0.452 262 A N 1.782 124.533 122.820 -0.115 0.000 1.940 262 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 262 A C 2.512 180.011 177.584 -0.141 0.000 1.190 262 A CA 2.058 54.008 52.037 -0.145 0.000 0.647 262 A CB -1.362 17.413 19.000 -0.375 0.000 0.821 262 A HN 0.364 nan 8.150 nan 0.000 0.457 263 V N -0.106 119.711 119.914 -0.161 0.000 2.252 263 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 263 V C 2.401 178.440 176.094 -0.092 0.000 1.056 263 V CA 2.592 64.819 62.300 -0.122 0.000 1.022 263 V CB -0.976 30.778 31.823 -0.115 0.000 0.641 263 V HN 0.586 nan 8.190 nan 0.000 0.445 264 K N -0.125 120.226 120.400 -0.080 0.000 2.032 264 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 264 K C 2.121 178.667 176.600 -0.089 0.000 1.048 264 K CA 1.609 57.856 56.287 -0.066 0.000 0.927 264 K CB -0.464 32.012 32.500 -0.039 0.000 0.712 264 K HN 0.283 nan 8.250 nan 0.000 0.441 265 L N 1.119 122.264 121.223 -0.132 0.000 2.093 265 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 265 L C 1.893 178.684 176.870 -0.132 0.000 1.085 265 L CA 1.356 56.075 54.840 -0.202 0.000 0.755 265 L CB -0.187 41.664 42.059 -0.347 0.000 0.904 265 L HN 0.143 nan 8.230 nan 0.000 0.435 266 L N -0.853 120.310 121.223 -0.099 0.000 2.046 266 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 266 L C 2.498 179.327 176.870 -0.067 0.000 1.077 266 L CA 1.281 56.077 54.840 -0.073 0.000 0.747 266 L CB -0.352 41.669 42.059 -0.063 0.000 0.896 266 L HN 0.265 nan 8.230 nan 0.000 0.432 267 E N -0.149 120.011 120.200 -0.066 0.000 2.049 267 E HA -0.294 4.056 4.350 -0.000 0.000 0.198 267 E C 2.137 178.706 176.600 -0.053 0.000 1.007 267 E CA 1.637 58.002 56.400 -0.058 0.000 0.809 267 E CB -0.031 29.636 29.700 -0.055 0.000 0.749 267 E HN 0.354 nan 8.360 nan 0.000 0.450 268 E N -0.310 119.862 120.200 -0.047 0.000 2.107 268 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 268 E C 2.052 178.689 176.600 0.062 0.000 0.982 268 E CA 0.583 56.974 56.400 -0.014 0.000 0.809 268 E CB -0.019 29.676 29.700 -0.009 0.000 0.756 268 E HN 0.133 nan 8.360 nan 0.000 0.459 269 L N 1.665 122.898 121.223 0.016 0.000 2.046 269 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 269 L C 1.925 178.791 176.870 -0.007 0.000 1.077 269 L CA 1.870 56.720 54.840 0.017 0.000 0.747 269 L CB -0.219 41.806 42.059 -0.056 0.000 0.896 269 L HN -0.075 nan 8.230 nan 0.000 0.432 270 K N -0.501 119.866 120.400 -0.054 0.000 2.097 270 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 270 K C 2.118 178.679 176.600 -0.065 0.000 1.049 270 K CA 1.554 57.790 56.287 -0.085 0.000 0.933 270 K CB -0.125 32.327 32.500 -0.081 0.000 0.717 270 K HN 0.338 nan 8.250 nan 0.000 0.442 271 K N -0.050 120.309 120.400 -0.069 0.000 2.063 271 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 271 K C 1.951 178.465 176.600 -0.143 0.000 1.048 271 K CA 1.603 57.818 56.287 -0.120 0.000 0.928 271 K CB -0.193 32.203 32.500 -0.174 0.000 0.713 271 K HN 0.279 nan 8.250 nan 0.000 0.442 272 H N 0.070 119.108 119.070 -0.054 0.000 2.423 272 H HA -0.014 4.542 4.556 0.000 0.000 0.297 272 H C 1.660 176.962 175.328 -0.043 0.000 1.075 272 H CA 1.126 57.149 56.048 -0.042 0.000 1.342 272 H CB 0.123 29.860 29.762 -0.043 0.000 1.395 272 H HN 0.053 nan 8.280 nan 0.000 0.530 273 L N -1.274 119.972 121.223 0.037 0.000 2.446 273 L HA 0.212 4.552 4.340 -0.000 0.000 0.219 273 L C 0.783 177.643 176.870 -0.017 0.000 1.116 273 L CA 0.356 55.187 54.840 -0.016 0.000 0.844 273 L CB 0.288 42.261 42.059 -0.143 0.000 0.970 273 L HN 0.425 nan 8.230 nan 0.000 0.457 274 G N 1.640 110.423 108.800 -0.028 0.000 2.756 274 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.272 274 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.272 274 G C 0.247 175.130 174.900 -0.028 0.000 1.128 274 G CA -0.199 44.887 45.100 -0.024 0.000 1.145 274 G HN 0.180 nan 8.290 nan 0.000 0.545 275 I N 0.000 120.543 120.570 -0.046 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 275 I CA 0.000 61.269 61.300 -0.051 0.000 1.566 275 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494