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 2c39_1_C 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 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 S N 3.158 118.858 115.700 0.000 0.000 2.438 2 S HA 0.866 5.335 4.470 -0.002 0.000 0.293 2 S C -0.606 173.992 174.600 -0.002 0.000 1.141 2 S CA 0.030 58.229 58.200 -0.001 0.000 1.080 2 S CB 0.632 63.832 63.200 -0.000 0.000 0.978 2 S HN 0.753 nan 8.310 nan 0.000 0.479 3 S N 3.334 119.032 115.700 -0.003 0.000 2.568 3 S HA 0.538 5.007 4.470 -0.002 0.000 0.293 3 S C -0.434 174.163 174.600 -0.006 0.000 1.089 3 S CA -0.939 57.258 58.200 -0.004 0.000 0.945 3 S CB 0.959 64.156 63.200 -0.004 0.000 1.077 3 S HN 0.652 nan 8.310 nan 0.000 0.485 4 T N 4.216 118.766 114.554 -0.006 0.000 2.822 4 T HA 0.182 4.531 4.350 -0.002 0.000 0.288 4 T C -2.082 172.611 174.700 -0.011 0.000 0.991 4 T CA -0.307 61.788 62.100 -0.008 0.000 1.176 4 T CB -0.797 68.067 68.868 -0.007 0.000 0.951 4 T HN 0.558 nan 8.240 nan 0.000 0.526 5 P HA 0.140 nan 4.420 nan 0.000 0.267 5 P C 0.648 177.935 177.300 -0.020 0.000 1.209 5 P CA -0.313 62.775 63.100 -0.020 0.000 0.763 5 P CB 0.854 32.537 31.700 -0.028 0.000 0.816 6 S N 1.071 116.759 115.700 -0.019 0.000 2.527 6 S HA -0.074 4.395 4.470 -0.002 0.000 0.222 6 S C 1.635 176.221 174.600 -0.022 0.000 0.985 6 S CA 0.566 58.755 58.200 -0.018 0.000 0.921 6 S CB -1.164 62.027 63.200 -0.014 0.000 0.772 6 S HN 0.568 nan 8.310 nan 0.000 0.529 7 N N 1.093 119.775 118.700 -0.029 0.000 2.073 7 N HA 0.122 4.861 4.740 -0.002 0.000 0.190 7 N C 1.311 176.797 175.510 -0.039 0.000 1.075 7 N CA 1.675 54.703 53.050 -0.037 0.000 0.866 7 N CB -1.836 36.622 38.487 -0.049 0.000 1.051 7 N HN 1.300 nan 8.380 nan 0.000 0.437 8 Q N 0.217 119.987 119.800 -0.050 0.000 2.335 8 Q HA -0.177 4.162 4.340 -0.002 0.000 0.354 8 Q C 0.171 176.149 176.000 -0.038 0.000 1.217 8 Q CA 0.870 56.644 55.803 -0.049 0.000 1.142 8 Q CB -2.557 26.158 28.738 -0.038 0.000 1.283 8 Q HN 0.846 nan 8.270 nan 0.000 0.297 9 N N 0.178 118.853 118.700 -0.042 0.000 2.380 9 N HA 0.357 5.096 4.740 -0.002 0.000 0.292 9 N C 0.633 176.129 175.510 -0.022 0.000 1.302 9 N CA 0.819 53.850 53.050 -0.031 0.000 1.007 9 N CB -0.572 37.896 38.487 -0.032 0.000 1.408 9 N HN 1.267 nan 8.380 nan 0.000 0.487 10 I N 2.304 122.863 120.570 -0.018 0.000 3.017 10 I HA 0.016 4.185 4.170 -0.002 0.000 0.310 10 I C 0.752 176.861 176.117 -0.013 0.000 1.220 10 I CA 0.379 61.671 61.300 -0.014 0.000 1.450 10 I CB -0.383 37.609 38.000 -0.012 0.000 1.317 10 I HN 0.672 nan 8.210 nan 0.000 0.570 11 I N 6.963 127.526 120.570 -0.011 0.000 2.410 11 I HA 0.641 4.810 4.170 -0.002 0.000 0.286 11 I C -2.134 173.974 176.117 -0.015 0.000 1.009 11 I CA -2.048 59.244 61.300 -0.013 0.000 1.111 11 I CB 1.690 39.682 38.000 -0.013 0.000 1.262 11 I HN 0.712 nan 8.210 nan 0.000 0.443 12 P HA 0.103 nan 4.420 nan 0.000 0.267 12 P C 0.821 178.110 177.300 -0.018 0.000 1.195 12 P CA 0.024 63.115 63.100 -0.015 0.000 0.773 12 P CB 0.617 32.307 31.700 -0.016 0.000 0.837 13 I N 0.561 121.122 120.570 -0.015 0.000 2.361 13 I HA -0.221 3.948 4.170 -0.002 0.000 0.251 13 I C 1.740 177.844 176.117 -0.022 0.000 1.133 13 I CA 1.214 62.504 61.300 -0.016 0.000 1.413 13 I CB -0.552 37.441 38.000 -0.011 0.000 1.073 13 I HN 0.286 nan 8.210 nan 0.000 0.424 14 I N 0.952 121.509 120.570 -0.021 0.000 2.252 14 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 14 I C 2.531 178.626 176.117 -0.035 0.000 1.102 14 I CA 1.548 62.833 61.300 -0.025 0.000 1.385 14 I CB -0.572 37.416 38.000 -0.020 0.000 1.064 14 I HN 0.103 nan 8.210 nan 0.000 0.414 15 K N 1.150 121.529 120.400 -0.036 0.000 2.148 15 K HA -0.188 4.131 4.320 -0.002 0.000 0.204 15 K C 2.243 178.802 176.600 -0.068 0.000 1.050 15 K CA 1.227 57.486 56.287 -0.047 0.000 0.942 15 K CB -0.011 32.466 32.500 -0.038 0.000 0.724 15 K HN 0.141 nan 8.250 nan 0.000 0.446 16 K N 0.523 120.886 120.400 -0.060 0.000 2.026 16 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 16 K C 2.283 178.822 176.600 -0.102 0.000 1.048 16 K CA 1.836 58.076 56.287 -0.078 0.000 0.929 16 K CB -0.101 32.371 32.500 -0.045 0.000 0.713 16 K HN 0.296 nan 8.250 nan 0.000 0.439 17 E N 0.534 120.692 120.200 -0.070 0.000 2.209 17 E HA -0.149 4.200 4.350 -0.002 0.000 0.196 17 E C 1.765 178.311 176.600 -0.091 0.000 0.993 17 E CA 1.832 58.193 56.400 -0.064 0.000 0.819 17 E CB -0.672 29.006 29.700 -0.036 0.000 0.745 17 E HN 0.506 nan 8.360 nan 0.000 0.477 18 S N 0.047 115.687 115.700 -0.101 0.000 2.371 18 S HA 0.025 4.494 4.470 -0.002 0.000 0.224 18 S C 2.181 176.676 174.600 -0.175 0.000 1.029 18 S CA 1.142 59.277 58.200 -0.107 0.000 0.978 18 S CB -0.180 62.970 63.200 -0.084 0.000 0.833 18 S HN 0.584 nan 8.310 nan 0.000 0.466 19 I N 1.257 121.676 120.570 -0.252 0.000 2.353 19 I HA -0.076 4.093 4.170 -0.002 0.000 0.248 19 I C 2.128 177.778 176.117 -0.779 0.000 1.119 19 I CA 0.685 61.711 61.300 -0.457 0.000 1.417 19 I CB -0.399 37.329 38.000 -0.453 0.000 1.078 19 I HN 0.118 nan 8.210 nan 0.000 0.421 20 V N 0.036 119.627 119.914 -0.537 0.000 2.427 20 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 20 V C 2.503 178.463 176.094 -0.223 0.000 1.051 20 V CA 1.925 63.984 62.300 -0.402 0.000 1.048 20 V CB -0.431 31.334 31.823 -0.097 0.000 0.666 20 V HN 0.359 nan 8.190 nan 0.000 0.456 21 S N -0.048 115.560 115.700 -0.153 0.000 2.419 21 S HA -0.097 4.372 4.470 -0.002 0.000 0.233 21 S C 1.836 176.387 174.600 -0.081 0.000 1.016 21 S CA 1.340 59.493 58.200 -0.078 0.000 0.974 21 S CB -0.271 62.895 63.200 -0.057 0.000 0.786 21 S HN 0.465 nan 8.310 nan 0.000 0.492 22 L N -0.264 120.885 121.223 -0.123 0.000 2.131 22 L HA 0.014 4.353 4.340 -0.002 0.000 0.206 22 L C 2.052 178.940 176.870 0.031 0.000 1.087 22 L CA 0.783 55.594 54.840 -0.047 0.000 0.767 22 L CB -0.418 41.615 42.059 -0.044 0.000 0.917 22 L HN 0.241 nan 8.230 nan 0.000 0.441 23 F N 0.531 120.301 119.950 -0.300 0.000 2.134 23 F HA -0.219 4.307 4.527 -0.002 0.000 0.299 23 F C 2.640 178.016 175.800 -0.706 0.000 1.097 23 F CA 1.116 58.780 58.000 -0.560 0.000 1.264 23 F CB -0.857 37.633 39.000 -0.849 0.000 1.001 23 F HN 0.217 nan 8.300 nan 0.000 0.479 24 E N 0.462 120.456 120.200 -0.344 0.000 2.209 24 E HA -0.199 4.150 4.350 -0.002 0.000 0.196 24 E C 1.250 177.846 176.600 -0.007 0.000 0.993 24 E CA 0.956 57.311 56.400 -0.076 0.000 0.819 24 E CB 0.106 29.856 29.700 0.084 0.000 0.745 24 E HN 0.237 nan 8.360 nan 0.000 0.477 25 K N -0.846 119.538 120.400 -0.027 0.000 2.410 25 K HA 0.118 4.437 4.320 -0.002 0.000 0.200 25 K C 0.947 177.540 176.600 -0.011 0.000 1.023 25 K CA 0.616 56.901 56.287 -0.004 0.000 1.149 25 K CB 0.812 33.312 32.500 -0.000 0.000 0.859 25 K HN 0.220 nan 8.250 nan 0.000 0.514 26 G N 2.180 110.956 108.800 -0.039 0.000 2.168 26 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.257 26 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.257 26 G C 0.050 174.927 174.900 -0.038 0.000 0.997 26 G CA 0.581 45.650 45.100 -0.051 0.000 0.708 26 G HN 0.439 nan 8.290 nan 0.000 0.520 27 I N -0.956 119.614 120.570 -0.001 0.000 2.846 27 I HA 0.789 4.958 4.170 -0.002 0.000 0.307 27 I C 0.301 176.475 176.117 0.095 0.000 1.053 27 I CA -1.606 59.707 61.300 0.022 0.000 1.050 27 I CB 1.263 39.273 38.000 0.017 0.000 1.239 27 I HN 0.123 nan 8.210 nan 0.000 0.439 28 R N 3.292 123.845 120.500 0.089 0.000 2.943 28 R HA 0.407 4.746 4.340 -0.002 0.000 0.246 28 R C 0.411 176.761 176.300 0.085 0.000 1.201 28 R CA -0.742 55.458 56.100 0.166 0.000 1.056 28 R CB 0.897 31.292 30.300 0.158 0.000 1.243 28 R HN 0.605 nan 8.270 nan 0.000 0.498 29 Q N 0.904 120.749 119.800 0.076 0.000 2.061 29 Q HA -0.209 4.130 4.340 -0.002 0.000 0.204 29 Q C 1.059 177.076 176.000 0.028 0.000 0.984 29 Q CA 2.471 58.293 55.803 0.032 0.000 0.846 29 Q CB -0.183 28.566 28.738 0.018 0.000 0.902 29 Q HN 0.611 nan 8.270 nan 0.000 0.421 30 D N -1.108 119.313 120.400 0.035 0.000 2.218 30 D HA -0.084 4.555 4.640 -0.002 0.000 0.204 30 D C 1.252 177.564 176.300 0.020 0.000 0.976 30 D CA 1.302 55.316 54.000 0.025 0.000 0.853 30 D CB -0.148 40.666 40.800 0.023 0.000 0.939 30 D HN 0.450 nan 8.370 nan 0.000 0.481 31 G N 0.087 108.900 108.800 0.022 0.000 2.284 31 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.201 31 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.201 31 G C 0.342 175.249 174.900 0.011 0.000 0.998 31 G CA -0.148 44.961 45.100 0.016 0.000 0.651 31 G HN 0.518 nan 8.290 nan 0.000 0.489 32 R N 1.147 121.653 120.500 0.009 0.000 2.615 32 R HA 0.649 4.988 4.340 -0.002 0.000 0.270 32 R C 0.108 176.398 176.300 -0.017 0.000 1.081 32 R CA -0.314 55.785 56.100 -0.002 0.000 1.154 32 R CB 0.950 31.248 30.300 -0.003 0.000 1.063 32 R HN 0.188 nan 8.270 nan 0.000 0.519 33 K N 0.915 121.300 120.400 -0.026 0.000 2.230 33 K HA 0.048 4.367 4.320 -0.002 0.000 0.253 33 K C 1.353 177.900 176.600 -0.087 0.000 1.008 33 K CA -0.296 55.963 56.287 -0.046 0.000 0.910 33 K CB 0.457 32.937 32.500 -0.033 0.000 0.994 33 K HN 0.503 nan 8.250 nan 0.000 0.495 34 L N 0.892 122.039 121.223 -0.127 0.000 2.261 34 L HA -0.191 4.148 4.340 -0.002 0.000 0.216 34 L C 1.949 178.729 176.870 -0.150 0.000 1.114 34 L CA 1.533 56.250 54.840 -0.206 0.000 0.777 34 L CB -0.699 41.226 42.059 -0.222 0.000 0.910 34 L HN 0.838 nan 8.230 nan 0.000 0.440 35 T N -6.042 108.458 114.554 -0.089 0.000 3.054 35 T HA 0.133 4.482 4.350 -0.002 0.000 0.255 35 T C 0.382 175.066 174.700 -0.028 0.000 1.035 35 T CA -0.561 61.505 62.100 -0.057 0.000 0.941 35 T CB -0.018 68.830 68.868 -0.033 0.000 1.026 35 T HN -0.050 nan 8.240 nan 0.000 0.533 36 D N 1.386 121.765 120.400 -0.035 0.000 2.302 36 D HA 0.325 4.964 4.640 -0.002 0.000 0.248 36 D C -0.550 175.750 176.300 -0.001 0.000 1.094 36 D CA -0.342 53.666 54.000 0.013 0.000 0.897 36 D CB 0.638 41.443 40.800 0.008 0.000 1.200 36 D HN 0.253 nan 8.370 nan 0.000 0.429 37 Y N 0.903 121.198 120.300 -0.009 0.000 2.314 37 Y HA 0.156 4.705 4.550 -0.002 0.000 0.334 37 Y C 1.538 177.439 175.900 0.000 0.000 1.266 37 Y CA 0.057 58.156 58.100 -0.001 0.000 1.391 37 Y CB 0.785 39.246 38.460 0.002 0.000 1.306 37 Y HN 0.095 nan 8.280 nan 0.000 0.558 38 R N 2.110 122.704 120.500 0.157 0.000 2.637 38 R HA 0.208 4.547 4.340 -0.002 0.000 0.269 38 R C -2.382 173.993 176.300 0.125 0.000 1.089 38 R CA -1.573 54.589 56.100 0.103 0.000 1.177 38 R CB -0.209 30.128 30.300 0.063 0.000 1.091 38 R HN 0.391 nan 8.270 nan 0.000 0.540 39 P HA -0.065 nan 4.420 nan 0.000 0.264 39 P C -1.218 176.115 177.300 0.055 0.000 1.193 39 P CA 0.175 63.312 63.100 0.062 0.000 0.763 39 P CB 0.411 32.136 31.700 0.042 0.000 0.810 40 L N 3.347 124.602 121.223 0.053 0.000 2.319 40 L HA 0.477 4.816 4.340 -0.002 0.000 0.281 40 L C -0.554 176.296 176.870 -0.033 0.000 1.005 40 L CA 0.084 54.928 54.840 0.006 0.000 0.828 40 L CB 1.313 43.374 42.059 0.003 0.000 1.227 40 L HN 0.149 nan 8.230 nan 0.000 0.415 41 S N 5.841 121.477 115.700 -0.107 0.000 2.472 41 S HA 0.755 5.224 4.470 -0.002 0.000 0.303 41 S C -0.543 173.874 174.600 -0.304 0.000 1.099 41 S CA -0.389 57.721 58.200 -0.150 0.000 1.077 41 S CB 1.087 64.247 63.200 -0.066 0.000 1.031 41 S HN 0.522 nan 8.310 nan 0.000 0.487 42 I N 2.425 122.741 120.570 -0.424 0.000 2.478 42 I HA 0.303 4.472 4.170 -0.002 0.000 0.287 42 I C -0.613 175.443 176.117 -0.102 0.000 1.042 42 I CA -0.403 60.711 61.300 -0.310 0.000 1.067 42 I CB 2.324 40.067 38.000 -0.428 0.000 1.233 42 I HN 0.419 nan 8.210 nan 0.000 0.431 43 T N 6.862 121.376 114.554 -0.066 0.000 2.772 43 T HA 0.549 4.898 4.350 -0.002 0.000 0.288 43 T C -0.017 174.714 174.700 0.050 0.000 0.994 43 T CA -0.428 61.681 62.100 0.014 0.000 0.951 43 T CB 0.824 69.700 68.868 0.013 0.000 0.933 43 T HN 0.256 nan 8.240 nan 0.000 0.447 44 L N 2.218 123.484 121.223 0.071 0.000 2.439 44 L HA 0.369 4.708 4.340 -0.002 0.000 0.259 44 L C 0.753 177.684 176.870 0.101 0.000 1.129 44 L CA -0.553 54.333 54.840 0.077 0.000 0.803 44 L CB 0.317 42.415 42.059 0.064 0.000 1.161 44 L HN 0.659 nan 8.230 nan 0.000 0.462 45 D N -0.033 120.421 120.400 0.089 0.000 2.803 45 D HA -0.293 4.346 4.640 -0.002 0.000 0.233 45 D C 0.169 176.531 176.300 0.104 0.000 1.182 45 D CA 0.776 54.822 54.000 0.076 0.000 0.726 45 D CB -0.567 40.261 40.800 0.047 0.000 0.987 45 D HN 0.506 nan 8.370 nan 0.000 0.412 46 Y N 0.392 120.696 120.300 0.005 0.000 2.262 46 Y HA 0.365 4.914 4.550 -0.002 0.000 0.295 46 Y C 1.342 177.239 175.900 -0.004 0.000 1.121 46 Y CA 1.070 59.170 58.100 0.001 0.000 1.144 46 Y CB 0.096 38.556 38.460 -0.000 0.000 1.043 46 Y HN 0.262 nan 8.280 nan 0.000 0.528 47 A N 1.784 124.629 122.820 0.042 0.000 2.343 47 A HA 0.237 4.556 4.320 -0.002 0.000 0.305 47 A C 0.935 178.495 177.584 -0.040 0.000 1.308 47 A CA -0.545 51.468 52.037 -0.041 0.000 0.949 47 A CB 0.162 19.171 19.000 0.015 0.000 1.148 47 A HN 0.326 nan 8.150 nan 0.000 0.545 48 K N 2.193 122.546 120.400 -0.077 0.000 2.217 48 K HA -0.066 4.253 4.320 -0.002 0.000 0.202 48 K C 1.104 177.695 176.600 -0.015 0.000 1.051 48 K CA 1.348 57.608 56.287 -0.045 0.000 0.952 48 K CB 0.010 32.473 32.500 -0.061 0.000 0.736 48 K HN 0.682 nan 8.250 nan 0.000 0.453 49 K N 0.654 121.040 120.400 -0.022 0.000 2.459 49 K HA 0.120 4.439 4.320 -0.002 0.000 0.193 49 K C 0.484 177.093 176.600 0.014 0.000 1.030 49 K CA -0.107 56.175 56.287 -0.008 0.000 1.026 49 K CB 0.341 32.827 32.500 -0.024 0.000 0.809 49 K HN 0.066 nan 8.250 nan 0.000 0.504 50 A N 1.045 123.875 122.820 0.016 0.000 2.386 50 A HA 0.025 4.344 4.320 -0.002 0.000 0.248 50 A C 0.271 177.893 177.584 0.063 0.000 1.082 50 A CA -0.277 51.782 52.037 0.036 0.000 0.789 50 A CB 0.297 19.316 19.000 0.030 0.000 1.025 50 A HN 0.105 nan 8.150 nan 0.000 0.490 51 D N 0.335 120.781 120.400 0.076 0.000 2.178 51 D HA 0.181 4.820 4.640 -0.002 0.000 0.202 51 D C 0.845 177.145 176.300 -0.002 0.000 0.974 51 D CA 2.043 56.083 54.000 0.067 0.000 0.841 51 D CB 0.079 40.900 40.800 0.035 0.000 0.953 51 D HN 0.764 nan 8.370 nan 0.000 0.478 52 G N -0.923 107.882 108.800 0.008 0.000 2.768 52 G HA2 0.504 4.463 3.960 -0.002 0.000 0.297 52 G HA3 0.504 4.463 3.960 -0.002 0.000 0.297 52 G C -1.143 173.777 174.900 0.033 0.000 1.430 52 G CA -0.398 44.706 45.100 0.007 0.000 1.030 52 G HN 0.078 nan 8.290 nan 0.000 0.553 53 S N -0.474 115.255 115.700 0.048 0.000 2.618 53 S HA 0.950 5.419 4.470 -0.002 0.000 0.277 53 S C -0.596 174.050 174.600 0.078 0.000 1.138 53 S CA -0.379 57.862 58.200 0.068 0.000 0.844 53 S CB 2.207 65.456 63.200 0.082 0.000 1.127 53 S HN 2.330 nan 8.310 nan 0.000 0.474 54 A N 0.889 123.753 122.820 0.073 0.000 2.465 54 A HA 0.680 4.999 4.320 -0.002 0.000 0.292 54 A C -1.588 176.000 177.584 0.007 0.000 1.041 54 A CA -0.568 51.496 52.037 0.046 0.000 0.718 54 A CB 1.327 20.344 19.000 0.028 0.000 1.266 54 A HN 1.245 nan 8.150 nan 0.000 0.403 55 L N 3.487 124.678 121.223 -0.054 0.000 2.265 55 L HA 0.716 5.055 4.340 -0.002 0.000 0.289 55 L C -1.029 175.746 176.870 -0.157 0.000 1.033 55 L CA -0.254 54.483 54.840 -0.172 0.000 0.814 55 L CB 1.367 43.137 42.059 -0.481 0.000 1.203 55 L HN 0.432 nan 8.230 nan 0.000 0.423 56 V N 5.595 125.435 119.914 -0.123 0.000 2.435 56 V HA 0.459 4.578 4.120 -0.002 0.000 0.290 56 V C -0.153 175.876 176.094 -0.108 0.000 1.030 56 V CA -0.719 61.508 62.300 -0.121 0.000 0.881 56 V CB 1.614 33.383 31.823 -0.090 0.000 0.983 56 V HN 0.660 nan 8.190 nan 0.000 0.445 57 K N 4.772 125.107 120.400 -0.108 0.000 2.389 57 K HA 0.512 4.831 4.320 -0.002 0.000 0.261 57 K C -1.168 175.403 176.600 -0.048 0.000 1.014 57 K CA -0.637 55.607 56.287 -0.073 0.000 0.920 57 K CB 1.596 34.056 32.500 -0.066 0.000 1.149 57 K HN 0.418 nan 8.250 nan 0.000 0.444 58 L N 3.474 124.682 121.223 -0.024 0.000 2.277 58 L HA 0.411 4.750 4.340 -0.002 0.000 0.284 58 L C 0.642 177.524 176.870 0.020 0.000 1.028 58 L CA 0.806 55.657 54.840 0.018 0.000 0.835 58 L CB 0.435 42.525 42.059 0.051 0.000 1.215 58 L HN 0.870 nan 8.230 nan 0.000 0.425 59 G N 3.674 112.490 108.800 0.026 0.000 2.622 59 G HA2 -0.441 3.518 3.960 -0.002 0.000 0.307 59 G HA3 -0.441 3.518 3.960 -0.002 0.000 0.307 59 G C 0.718 175.623 174.900 0.008 0.000 1.226 59 G CA 0.762 45.873 45.100 0.019 0.000 0.997 59 G HN 1.106 nan 8.290 nan 0.000 0.551 60 T N -1.722 112.838 114.554 0.009 0.000 3.081 60 T HA 0.376 4.725 4.350 -0.002 0.000 0.250 60 T C 1.123 175.823 174.700 0.001 0.000 1.100 60 T CA 1.447 63.553 62.100 0.009 0.000 1.038 60 T CB -0.091 68.791 68.868 0.022 0.000 0.962 60 T HN 0.805 nan 8.240 nan 0.000 0.516 61 T N 3.578 118.123 114.554 -0.015 0.000 2.870 61 T HA 0.461 4.810 4.350 -0.002 0.000 0.300 61 T C -0.244 174.429 174.700 -0.046 0.000 0.989 61 T CA 0.078 62.150 62.100 -0.047 0.000 1.139 61 T CB 0.373 69.192 68.868 -0.081 0.000 0.920 61 T HN 0.298 nan 8.240 nan 0.000 0.537 62 M N 3.484 123.056 119.600 -0.046 0.000 2.197 62 M HA 0.437 4.916 4.480 -0.002 0.000 0.301 62 M C -1.223 175.054 176.300 -0.038 0.000 0.987 62 M CA -0.843 54.428 55.300 -0.048 0.000 0.921 62 M CB 2.212 34.787 32.600 -0.042 0.000 1.569 62 M HN 0.279 nan 8.290 nan 0.000 0.431 63 V N 4.195 124.084 119.914 -0.041 0.000 2.540 63 V HA 0.535 4.654 4.120 -0.002 0.000 0.302 63 V C -0.986 175.104 176.094 -0.005 0.000 1.035 63 V CA -0.808 61.485 62.300 -0.010 0.000 0.873 63 V CB 2.317 34.130 31.823 -0.016 0.000 0.992 63 V HN 0.695 nan 8.190 nan 0.000 0.428 64 L N 4.786 126.038 121.223 0.048 0.000 2.325 64 L HA 0.923 5.262 4.340 -0.002 0.000 0.281 64 L C -0.003 176.928 176.870 0.102 0.000 1.004 64 L CA -0.098 54.774 54.840 0.053 0.000 0.823 64 L CB 1.173 43.270 42.059 0.064 0.000 1.236 64 L HN 0.774 nan 8.230 nan 0.000 0.415 65 A N 3.399 126.266 122.820 0.078 0.000 2.350 65 A HA 0.937 5.256 4.320 -0.002 0.000 0.324 65 A C -0.259 177.371 177.584 0.077 0.000 1.118 65 A CA -0.002 52.091 52.037 0.094 0.000 0.783 65 A CB 1.388 20.435 19.000 0.079 0.000 1.236 65 A HN 0.931 nan 8.150 nan 0.000 0.457 66 G N 0.387 109.234 108.800 0.078 0.000 2.638 66 G HA2 0.619 4.578 3.960 -0.002 0.000 0.302 66 G HA3 0.619 4.578 3.960 -0.002 0.000 0.302 66 G C -0.449 174.497 174.900 0.076 0.000 1.365 66 G CA 0.056 45.193 45.100 0.060 0.000 0.987 66 G HN 1.178 nan 8.290 nan 0.000 0.495 67 T N -1.336 113.257 114.554 0.065 0.000 2.895 67 T HA 0.770 5.119 4.350 -0.002 0.000 0.283 67 T C -0.523 174.235 174.700 0.096 0.000 1.014 67 T CA -0.838 61.311 62.100 0.081 0.000 1.037 67 T CB 2.295 71.182 68.868 0.031 0.000 1.006 67 T HN 0.410 nan 8.240 nan 0.000 0.468 68 K N 1.754 122.252 120.400 0.163 0.000 2.541 68 K HA 0.613 4.932 4.320 -0.002 0.000 0.250 68 K C -1.687 175.083 176.600 0.285 0.000 0.950 68 K CA -0.663 55.735 56.287 0.184 0.000 0.805 68 K CB 1.206 33.793 32.500 0.144 0.000 1.166 68 K HN 0.486 nan 8.250 nan 0.000 0.430 69 L N 2.781 124.135 121.223 0.219 0.000 2.307 69 L HA 0.533 4.872 4.340 -0.002 0.000 0.282 69 L C -0.247 176.886 176.870 0.439 0.000 1.051 69 L CA 0.163 55.148 54.840 0.242 0.000 0.804 69 L CB 1.382 43.403 42.059 -0.065 0.000 1.197 69 L HN 0.662 nan 8.230 nan 0.000 0.431 70 E N 2.538 123.069 120.200 0.552 0.000 2.408 70 E HA 0.514 4.863 4.350 -0.002 0.000 0.275 70 E C -1.323 175.520 176.600 0.404 0.000 0.935 70 E CA -0.763 55.932 56.400 0.492 0.000 0.775 70 E CB 2.700 32.691 29.700 0.486 0.000 1.277 70 E HN 0.337 nan 8.360 nan 0.000 0.455 71 I N 1.676 122.347 120.570 0.169 0.000 2.330 71 I HA 0.386 4.555 4.170 -0.002 0.000 0.289 71 I C -0.103 176.029 176.117 0.025 0.000 1.001 71 I CA 0.180 61.443 61.300 -0.062 0.000 1.193 71 I CB 1.182 39.020 38.000 -0.269 0.000 1.345 71 I HN 0.649 nan 8.210 nan 0.000 0.461 72 D N 4.122 124.545 120.400 0.038 0.000 2.559 72 D HA 0.772 5.411 4.640 -0.002 0.000 0.250 72 D C -0.138 176.204 176.300 0.070 0.000 1.135 72 D CA -0.584 53.472 54.000 0.093 0.000 0.955 72 D CB 1.260 42.183 40.800 0.205 0.000 1.442 72 D HN 0.568 nan 8.370 nan 0.000 0.471 73 K N 1.407 121.862 120.400 0.091 0.000 2.368 73 K HA 0.607 4.926 4.320 -0.002 0.000 0.282 73 K C -2.222 174.493 176.600 0.190 0.000 1.035 73 K CA -0.958 55.378 56.287 0.082 0.000 0.973 73 K CB -0.110 32.416 32.500 0.043 0.000 0.957 73 K HN 0.585 nan 8.250 nan 0.000 0.474 74 P HA 0.079 nan 4.420 nan 0.000 0.272 74 P C -0.893 176.605 177.300 0.330 0.000 1.223 74 P CA -0.260 62.951 63.100 0.185 0.000 0.784 74 P CB 0.209 31.944 31.700 0.059 0.000 0.923 75 Y N -0.137 120.152 120.300 -0.019 0.000 2.436 75 Y HA 0.164 4.713 4.550 -0.001 0.000 0.336 75 Y C 2.314 178.207 175.900 -0.012 0.000 1.049 75 Y CA -0.324 57.768 58.100 -0.014 0.000 1.294 75 Y CB -1.149 37.301 38.460 -0.016 0.000 1.179 75 Y HN 0.562 nan 8.280 nan 0.000 0.520 76 E N 2.031 122.294 120.200 0.105 0.000 2.233 76 E HA -0.351 3.998 4.350 -0.002 0.000 0.210 76 E C 1.723 178.354 176.600 0.051 0.000 1.046 76 E CA 2.307 58.739 56.400 0.053 0.000 0.844 76 E CB -1.304 28.408 29.700 0.019 0.000 0.741 76 E HN 0.845 nan 8.360 nan 0.000 0.465 77 D N 0.026 120.466 120.400 0.066 0.000 2.097 77 D HA -0.022 4.617 4.640 -0.002 0.000 0.197 77 D C 1.920 178.243 176.300 0.038 0.000 0.984 77 D CA 1.968 55.997 54.000 0.048 0.000 0.826 77 D CB -0.594 40.237 40.800 0.053 0.000 0.973 77 D HN 0.833 nan 8.370 nan 0.000 0.460 78 T N -1.919 112.664 114.554 0.047 0.000 3.254 78 T HA 0.518 4.867 4.350 -0.002 0.000 0.385 78 T C -2.383 172.328 174.700 0.019 0.000 1.528 78 T CA -1.215 60.895 62.100 0.017 0.000 1.212 78 T CB 1.523 70.383 68.868 -0.013 0.000 1.145 78 T HN 0.022 nan 8.240 nan 0.000 0.631 79 P HA 0.159 nan 4.420 nan 0.000 0.227 79 P C 0.857 178.160 177.300 0.004 0.000 1.161 79 P CA 0.691 63.802 63.100 0.019 0.000 0.788 79 P CB -0.005 31.704 31.700 0.015 0.000 0.822 80 N N -0.159 118.538 118.700 -0.004 0.000 2.699 80 N HA 0.230 4.969 4.740 -0.002 0.000 0.317 80 N C -0.139 175.361 175.510 -0.018 0.000 1.661 80 N CA -0.381 52.663 53.050 -0.009 0.000 0.979 80 N CB -0.240 38.243 38.487 -0.007 0.000 1.329 80 N HN 0.115 nan 8.380 nan 0.000 0.497 81 Q N -0.577 119.207 119.800 -0.027 0.000 2.340 81 Q HA 0.573 4.912 4.340 -0.002 0.000 0.276 81 Q C -0.083 175.879 176.000 -0.063 0.000 1.048 81 Q CA -0.978 54.798 55.803 -0.045 0.000 0.832 81 Q CB 2.283 30.984 28.738 -0.061 0.000 1.373 81 Q HN 0.545 nan 8.270 nan 0.000 0.409 82 G N 1.348 110.114 108.800 -0.056 0.000 2.588 82 G HA2 0.317 4.276 3.960 -0.002 0.000 0.281 82 G HA3 0.317 4.276 3.960 -0.002 0.000 0.281 82 G C -0.377 174.432 174.900 -0.151 0.000 1.236 82 G CA -0.300 44.762 45.100 -0.064 0.000 0.969 82 G HN 0.510 nan 8.290 nan 0.000 0.504 83 N N -0.884 117.696 118.700 -0.199 0.000 2.314 83 N HA 0.463 5.202 4.740 -0.002 0.000 0.304 83 N C -1.433 173.913 175.510 -0.273 0.000 1.073 83 N CA -0.484 52.377 53.050 -0.314 0.000 0.822 83 N CB 2.485 40.669 38.487 -0.505 0.000 1.280 83 N HN 0.324 nan 8.380 nan 0.000 0.489 84 L N 2.129 123.197 121.223 -0.257 0.000 2.349 84 L HA 0.613 4.952 4.340 -0.002 0.000 0.278 84 L C -1.343 175.389 176.870 -0.231 0.000 0.996 84 L CA -0.351 54.359 54.840 -0.216 0.000 0.825 84 L CB 0.931 42.910 42.059 -0.134 0.000 1.243 84 L HN 0.489 nan 8.230 nan 0.000 0.412 85 I N 6.173 126.583 120.570 -0.267 0.000 2.420 85 I HA 0.367 4.536 4.170 -0.002 0.000 0.282 85 I C -0.629 175.484 176.117 -0.006 0.000 1.019 85 I CA -0.721 60.465 61.300 -0.190 0.000 1.130 85 I CB 1.738 39.490 38.000 -0.414 0.000 1.262 85 I HN 0.276 nan 8.210 nan 0.000 0.454 86 V N 5.471 125.397 119.914 0.020 0.000 2.567 86 V HA 0.380 4.499 4.120 -0.002 0.000 0.289 86 V C -0.183 175.970 176.094 0.098 0.000 1.049 86 V CA -0.460 61.878 62.300 0.064 0.000 0.969 86 V CB 1.698 33.542 31.823 0.035 0.000 0.995 86 V HN 0.765 nan 8.190 nan 0.000 0.471 87 N N 2.469 121.241 118.700 0.120 0.000 2.503 87 N HA 0.525 5.264 4.740 -0.002 0.000 0.287 87 N C -1.518 174.042 175.510 0.085 0.000 1.096 87 N CA -0.321 52.799 53.050 0.117 0.000 0.936 87 N CB 1.907 40.500 38.487 0.176 0.000 1.570 87 N HN 0.375 nan 8.380 nan 0.000 0.504 88 V N 2.168 122.098 119.914 0.027 0.000 2.513 88 V HA 0.551 4.670 4.120 -0.002 0.000 0.299 88 V C -0.249 175.774 176.094 -0.119 0.000 1.035 88 V CA -0.533 61.751 62.300 -0.028 0.000 0.889 88 V CB 1.709 33.525 31.823 -0.012 0.000 0.988 88 V HN 0.645 nan 8.190 nan 0.000 0.440 89 E N 3.233 123.267 120.200 -0.277 0.000 2.263 89 E HA 0.559 4.908 4.350 -0.002 0.000 0.268 89 E C -1.535 174.890 176.600 -0.291 0.000 0.884 89 E CA -0.600 55.577 56.400 -0.371 0.000 0.766 89 E CB 2.052 31.355 29.700 -0.661 0.000 1.196 89 E HN 0.553 nan 8.360 nan 0.000 0.416 90 L N 4.736 125.882 121.223 -0.129 0.000 2.334 90 L HA 0.388 4.727 4.340 -0.002 0.000 0.277 90 L C 0.761 177.615 176.870 -0.026 0.000 1.075 90 L CA -0.272 54.554 54.840 -0.023 0.000 0.804 90 L CB 0.850 42.948 42.059 0.065 0.000 1.174 90 L HN 0.599 nan 8.230 nan 0.000 0.438 91 L N 0.509 121.745 121.223 0.023 0.000 2.653 91 L HA 0.249 4.588 4.340 -0.002 0.000 0.230 91 L C -1.025 175.872 176.870 0.045 0.000 1.055 91 L CA -0.367 54.493 54.840 0.033 0.000 0.880 91 L CB -0.829 41.269 42.059 0.065 0.000 1.195 91 L HN 0.564 nan 8.230 nan 0.000 0.492 105 E N -1.668 118.536 120.200 0.007 0.000 1.474 105 E HA -0.027 4.322 4.350 -0.002 0.000 0.228 105 E C 0.339 176.946 176.600 0.012 0.000 1.061 105 E CA 0.170 56.575 56.400 0.008 0.000 1.329 105 E CB -0.760 28.943 29.700 0.005 0.000 4.423 105 E HN 0.207 nan 8.360 nan 0.000 0.784 106 N N 1.221 119.932 118.700 0.018 0.000 2.300 106 N HA 0.018 4.757 4.740 -0.002 0.000 0.179 106 N C 1.670 177.199 175.510 0.031 0.000 1.016 106 N CA 1.174 54.243 53.050 0.032 0.000 0.876 106 N CB 0.080 38.599 38.487 0.054 0.000 0.979 106 N HN 0.241 nan 8.380 nan 0.000 0.432 107 A N 1.873 124.706 122.820 0.022 0.000 1.855 107 A HA -0.047 4.272 4.320 -0.002 0.000 0.215 107 A C 2.301 179.890 177.584 0.009 0.000 1.191 107 A CA 0.835 52.877 52.037 0.009 0.000 0.613 107 A CB -0.688 18.307 19.000 -0.009 0.000 0.829 107 A HN 0.130 nan 8.150 nan 0.000 0.442 108 I N -0.496 120.080 120.570 0.011 0.000 2.163 108 I HA -0.276 3.893 4.170 -0.002 0.000 0.243 108 I C 2.649 178.773 176.117 0.013 0.000 1.085 108 I CA 1.839 63.148 61.300 0.015 0.000 1.347 108 I CB -0.338 37.671 38.000 0.015 0.000 1.044 108 I HN 0.521 nan 8.210 nan 0.000 0.408 109 E N 1.232 121.438 120.200 0.011 0.000 2.110 109 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 109 E C 2.373 178.977 176.600 0.006 0.000 0.988 109 E CA 1.240 57.645 56.400 0.007 0.000 0.804 109 E CB -0.016 29.688 29.700 0.007 0.000 0.745 109 E HN 0.466 nan 8.360 nan 0.000 0.458 110 L N 0.343 121.572 121.223 0.010 0.000 2.046 110 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 110 L C 2.661 179.536 176.870 0.009 0.000 1.077 110 L CA 1.209 56.054 54.840 0.008 0.000 0.747 110 L CB -0.382 41.682 42.059 0.008 0.000 0.896 110 L HN 0.166 nan 8.230 nan 0.000 0.432 111 A N 0.047 122.875 122.820 0.013 0.000 1.877 111 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 111 A C 2.354 179.947 177.584 0.015 0.000 1.186 111 A CA 1.655 53.704 52.037 0.020 0.000 0.620 111 A CB -0.490 18.527 19.000 0.028 0.000 0.822 111 A HN 0.334 nan 8.150 nan 0.000 0.443 112 R N -0.782 119.724 120.500 0.010 0.000 2.073 112 R HA -0.072 4.267 4.340 -0.002 0.000 0.234 112 R C 2.058 178.357 176.300 -0.001 0.000 1.134 112 R CA 1.418 57.521 56.100 0.004 0.000 0.952 112 R CB -0.703 29.599 30.300 0.003 0.000 0.850 112 R HN 0.375 nan 8.270 nan 0.000 0.433 113 V N 0.769 120.680 119.914 -0.004 0.000 2.332 113 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 113 V C 2.379 178.471 176.094 -0.004 0.000 1.055 113 V CA 1.665 63.959 62.300 -0.011 0.000 1.038 113 V CB -0.314 31.500 31.823 -0.016 0.000 0.651 113 V HN 0.134 nan 8.190 nan 0.000 0.450 114 V N 0.297 120.214 119.914 0.005 0.000 2.261 114 V HA -0.287 3.832 4.120 -0.002 0.000 0.246 114 V C 2.444 178.544 176.094 0.011 0.000 1.047 114 V CA 2.364 64.672 62.300 0.013 0.000 1.015 114 V CB -0.721 31.113 31.823 0.020 0.000 0.642 114 V HN 0.702 nan 8.190 nan 0.000 0.446 115 D N 0.149 120.553 120.400 0.007 0.000 2.127 115 D HA -0.277 4.362 4.640 -0.002 0.000 0.190 115 D C 2.344 178.642 176.300 -0.004 0.000 1.000 115 D CA 2.017 56.016 54.000 -0.001 0.000 0.839 115 D CB -0.119 40.678 40.800 -0.005 0.000 0.955 115 D HN 0.305 nan 8.370 nan 0.000 0.446 116 R N -0.131 120.367 120.500 -0.004 0.000 2.103 116 R HA -0.149 4.190 4.340 -0.002 0.000 0.242 116 R C 2.634 178.934 176.300 0.000 0.000 1.142 116 R CA 1.916 58.012 56.100 -0.006 0.000 0.960 116 R CB -0.252 30.041 30.300 -0.011 0.000 0.858 116 R HN 0.298 nan 8.270 nan 0.000 0.439 117 S N -0.207 115.496 115.700 0.005 0.000 2.470 117 S HA 0.006 4.475 4.470 -0.002 0.000 0.225 117 S C 1.925 176.549 174.600 0.039 0.000 1.006 117 S CA 0.421 58.630 58.200 0.016 0.000 0.934 117 S CB -0.058 63.148 63.200 0.010 0.000 0.778 117 S HN 0.241 nan 8.310 nan 0.000 0.517 118 L N 0.416 121.657 121.223 0.031 0.000 2.179 118 L HA 0.194 4.533 4.340 -0.002 0.000 0.208 118 L C 3.073 179.955 176.870 0.020 0.000 1.096 118 L CA 0.952 55.813 54.840 0.036 0.000 0.779 118 L CB -0.257 41.813 42.059 0.018 0.000 0.922 118 L HN 0.327 nan 8.230 nan 0.000 0.443 119 R N -0.090 120.414 120.500 0.006 0.000 2.075 119 R HA -0.083 4.256 4.340 -0.002 0.000 0.220 119 R C 1.689 177.993 176.300 0.006 0.000 1.118 119 R CA 1.063 57.158 56.100 -0.008 0.000 0.986 119 R CB 0.128 30.415 30.300 -0.021 0.000 0.884 119 R HN 0.212 nan 8.270 nan 0.000 0.439 120 D N 0.277 120.686 120.400 0.015 0.000 2.178 120 D HA -0.114 4.525 4.640 -0.002 0.000 0.202 120 D C 1.816 178.147 176.300 0.051 0.000 0.974 120 D CA 1.594 55.608 54.000 0.023 0.000 0.841 120 D CB -0.068 40.740 40.800 0.013 0.000 0.953 120 D HN 0.294 nan 8.370 nan 0.000 0.478 121 S N 0.066 115.814 115.700 0.080 0.000 2.481 121 S HA -0.088 4.381 4.470 -0.002 0.000 0.231 121 S C 1.132 175.855 174.600 0.205 0.000 0.996 121 S CA 0.458 58.754 58.200 0.161 0.000 0.942 121 S CB -0.117 63.213 63.200 0.217 0.000 0.768 121 S HN 0.181 nan 8.310 nan 0.000 0.520 122 K N 0.081 120.533 120.400 0.088 0.000 3.071 122 K HA -0.242 4.077 4.320 -0.002 0.000 0.265 122 K C 0.985 177.518 176.600 -0.111 0.000 1.060 122 K CA 0.372 56.660 56.287 0.001 0.000 0.767 122 K CB -1.686 30.814 32.500 0.002 0.000 1.241 122 K HN 0.584 nan 8.250 nan 0.000 0.486 123 A N -0.022 122.776 122.820 -0.037 0.000 1.933 123 A HA -0.041 4.278 4.320 -0.002 0.000 0.218 123 A C 0.799 178.261 177.584 -0.204 0.000 1.175 123 A CA 1.196 53.141 52.037 -0.154 0.000 0.628 123 A CB 0.056 19.128 19.000 0.120 0.000 0.814 123 A HN 0.335 nan 8.150 nan 0.000 0.444 124 L N 0.310 121.455 121.223 -0.130 0.000 2.296 124 L HA 0.461 4.800 4.340 -0.002 0.000 0.286 124 L C -1.027 175.767 176.870 -0.128 0.000 1.023 124 L CA -0.689 54.063 54.840 -0.148 0.000 0.812 124 L CB 1.437 43.424 42.059 -0.121 0.000 1.223 124 L HN 0.125 nan 8.230 nan 0.000 0.421 125 D N 4.640 124.958 120.400 -0.136 0.000 2.411 125 D HA 0.156 4.795 4.640 -0.002 0.000 0.225 125 D C 1.002 177.255 176.300 -0.079 0.000 1.156 125 D CA -0.004 53.935 54.000 -0.102 0.000 0.874 125 D CB 0.794 41.533 40.800 -0.102 0.000 1.034 125 D HN 0.659 nan 8.370 nan 0.000 0.502 126 L N 2.583 123.764 121.223 -0.069 0.000 2.275 126 L HA -0.102 4.237 4.340 -0.002 0.000 0.215 126 L C 2.385 179.232 176.870 -0.039 0.000 1.119 126 L CA 1.191 55.995 54.840 -0.060 0.000 0.790 126 L CB -0.411 41.605 42.059 -0.072 0.000 0.919 126 L HN 0.456 nan 8.230 nan 0.000 0.443 127 T N -3.685 110.847 114.554 -0.036 0.000 3.118 127 T HA -0.072 4.277 4.350 -0.002 0.000 0.260 127 T C 1.521 176.214 174.700 -0.012 0.000 1.139 127 T CA 0.520 62.606 62.100 -0.023 0.000 1.085 127 T CB -0.080 68.775 68.868 -0.023 0.000 0.934 127 T HN 0.294 nan 8.240 nan 0.000 0.518 128 K N 0.338 120.730 120.400 -0.014 0.000 2.374 128 K HA 0.343 4.662 4.320 -0.002 0.000 0.196 128 K C 0.964 177.592 176.600 0.046 0.000 1.023 128 K CA -0.008 56.280 56.287 0.002 0.000 1.103 128 K CB 0.198 32.684 32.500 -0.023 0.000 0.848 128 K HN 0.372 nan 8.250 nan 0.000 0.528 129 L N 1.769 123.028 121.223 0.060 0.000 2.688 129 L HA 0.120 4.459 4.340 -0.002 0.000 0.234 129 L C -0.187 176.780 176.870 0.161 0.000 1.192 129 L CA -0.254 54.691 54.840 0.175 0.000 0.984 129 L CB 0.268 42.410 42.059 0.138 0.000 1.232 129 L HN -0.159 nan 8.230 nan 0.000 0.465 130 V N 0.252 120.211 119.914 0.074 0.000 2.509 130 V HA 0.217 4.336 4.120 -0.002 0.000 0.284 130 V C 1.028 177.118 176.094 -0.008 0.000 1.047 130 V CA -0.142 62.165 62.300 0.011 0.000 0.952 130 V CB 2.179 34.001 31.823 -0.002 0.000 0.988 130 V HN 0.189 nan 8.190 nan 0.000 0.469 131 I N 2.404 122.923 120.570 -0.085 0.000 3.098 131 I HA 0.261 4.430 4.170 -0.002 0.000 0.241 131 I C 1.255 177.332 176.117 -0.067 0.000 1.081 131 I CA 0.822 62.059 61.300 -0.104 0.000 1.487 131 I CB 0.086 37.942 38.000 -0.240 0.000 1.366 131 I HN 0.707 nan 8.210 nan 0.000 0.463 132 E N 2.673 122.828 120.200 -0.075 0.000 2.141 132 E HA 0.439 4.788 4.350 -0.002 0.000 0.259 132 E C -2.621 173.957 176.600 -0.037 0.000 0.883 132 E CA -2.253 54.119 56.400 -0.047 0.000 0.744 132 E CB 0.179 29.851 29.700 -0.048 0.000 1.150 132 E HN 0.022 nan 8.360 nan 0.000 0.420 133 P HA 0.158 nan 4.420 nan 0.000 0.262 133 P C 1.301 178.593 177.300 -0.013 0.000 1.182 133 P CA 2.030 65.120 63.100 -0.016 0.000 0.761 133 P CB 1.071 32.765 31.700 -0.011 0.000 0.795 134 G N 1.472 110.268 108.800 -0.007 0.000 2.328 134 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.256 134 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.256 134 G C 1.216 176.114 174.900 -0.002 0.000 1.014 134 G CA 0.990 46.090 45.100 0.000 0.000 0.620 134 G HN 0.801 nan 8.290 nan 0.000 0.530 135 K N -0.429 119.962 120.400 -0.014 0.000 2.161 135 K HA 0.724 5.043 4.320 -0.002 0.000 0.205 135 K C 1.401 177.983 176.600 -0.029 0.000 1.035 135 K CA 2.166 58.441 56.287 -0.020 0.000 0.970 135 K CB -0.229 32.254 32.500 -0.028 0.000 0.866 135 K HN 2.104 nan 8.250 nan 0.000 0.461 136 S N -0.484 115.184 115.700 -0.054 0.000 2.572 136 S HA 0.604 5.073 4.470 -0.002 0.000 0.274 136 S C -0.563 173.960 174.600 -0.128 0.000 1.150 136 S CA -0.108 58.039 58.200 -0.089 0.000 0.944 136 S CB 0.942 64.067 63.200 -0.125 0.000 1.071 136 S HN 1.132 nan 8.310 nan 0.000 0.479 137 V N -0.752 119.087 119.914 -0.125 0.000 3.102 137 V HA 0.787 4.906 4.120 -0.002 0.000 0.312 137 V C -1.000 175.012 176.094 -0.136 0.000 1.135 137 V CA -1.502 60.722 62.300 -0.126 0.000 1.022 137 V CB 0.790 32.587 31.823 -0.044 0.000 1.056 137 V HN 0.996 nan 8.190 nan 0.000 0.436 138 W N 0.412 121.695 121.300 -0.028 0.000 2.218 138 W HA 0.594 5.254 4.660 0.000 0.000 0.326 138 W C 0.316 176.784 176.519 -0.086 0.000 1.276 138 W CA 0.061 57.387 57.345 -0.030 0.000 1.210 138 W CB 1.293 30.733 29.460 -0.034 0.000 1.143 138 W HN 0.625 nan 8.180 nan 0.000 0.563 139 T N 2.851 117.535 114.554 0.215 0.000 2.786 139 T HA 0.310 4.659 4.350 -0.002 0.000 0.283 139 T C -0.623 174.025 174.700 -0.086 0.000 0.992 139 T CA -0.660 61.397 62.100 -0.072 0.000 0.954 139 T CB 0.905 69.660 68.868 -0.187 0.000 0.934 139 T HN 0.048 nan 8.240 nan 0.000 0.440 140 V N 4.448 124.255 119.914 -0.179 0.000 2.353 140 V HA 0.239 4.358 4.120 -0.002 0.000 0.264 140 V C -0.609 175.379 176.094 -0.176 0.000 1.049 140 V CA -0.884 61.347 62.300 -0.115 0.000 0.896 140 V CB 0.003 31.764 31.823 -0.103 0.000 1.025 140 V HN 0.840 nan 8.190 nan 0.000 0.475 141 W N 5.909 127.229 121.300 0.034 0.000 2.416 141 W HA 0.504 5.162 4.660 -0.002 0.000 0.318 141 W C -0.168 176.370 176.519 0.032 0.000 1.150 141 W CA -0.505 56.864 57.345 0.040 0.000 1.392 141 W CB 0.734 30.228 29.460 0.056 0.000 1.311 141 W HN 0.357 nan 8.180 nan 0.000 0.436 142 L N 5.580 126.930 121.223 0.212 0.000 2.272 142 L HA 0.444 4.783 4.340 -0.002 0.000 0.289 142 L C -0.608 176.378 176.870 0.193 0.000 1.032 142 L CA -0.153 54.779 54.840 0.154 0.000 0.810 142 L CB 0.519 42.628 42.059 0.082 0.000 1.205 142 L HN 0.296 nan 8.230 nan 0.000 0.422 143 D N 5.002 125.517 120.400 0.191 0.000 2.593 143 D HA 0.357 4.996 4.640 -0.002 0.000 0.251 143 D C -1.068 175.390 176.300 0.264 0.000 1.140 143 D CA -0.190 53.955 54.000 0.241 0.000 0.855 143 D CB 2.562 43.517 40.800 0.259 0.000 1.267 143 D HN 0.240 nan 8.370 nan 0.000 0.532 144 V N 3.116 123.188 119.914 0.263 0.000 2.384 144 V HA 0.252 4.371 4.120 -0.002 0.000 0.287 144 V C -0.985 175.262 176.094 0.254 0.000 1.020 144 V CA -0.642 61.789 62.300 0.218 0.000 0.850 144 V CB 1.006 32.891 31.823 0.102 0.000 0.987 144 V HN 0.409 nan 8.190 nan 0.000 0.436 145 Y N 3.359 123.677 120.300 0.029 0.000 2.345 145 Y HA 0.473 5.022 4.550 -0.002 0.000 0.331 145 Y C 0.154 176.063 175.900 0.014 0.000 0.959 145 Y CA -0.860 57.257 58.100 0.029 0.000 1.204 145 Y CB 1.958 40.439 38.460 0.036 0.000 1.135 145 Y HN 0.399 nan 8.280 nan 0.000 0.477 146 V N 6.489 126.421 119.914 0.031 0.000 2.405 146 V HA 0.063 4.182 4.120 -0.002 0.000 0.264 146 V C 0.865 176.993 176.094 0.055 0.000 1.048 146 V CA 0.252 62.560 62.300 0.015 0.000 0.966 146 V CB 0.420 32.224 31.823 -0.032 0.000 1.015 146 V HN 0.820 nan 8.190 nan 0.000 0.477 147 L N 2.218 123.478 121.223 0.060 0.000 2.357 147 L HA 0.398 4.737 4.340 -0.002 0.000 0.211 147 L C 0.381 177.290 176.870 0.065 0.000 1.075 147 L CA 0.550 55.436 54.840 0.076 0.000 0.830 147 L CB 0.265 42.364 42.059 0.068 0.000 0.996 147 L HN 0.520 nan 8.230 nan 0.000 0.467 148 D N -0.816 119.611 120.400 0.045 0.000 2.542 148 D HA 0.173 4.812 4.640 -0.002 0.000 0.252 148 D C -1.447 174.889 176.300 0.060 0.000 1.222 148 D CA -0.483 53.551 54.000 0.057 0.000 0.895 148 D CB 1.210 42.027 40.800 0.028 0.000 1.207 148 D HN -0.071 nan 8.370 nan 0.000 0.558 149 Y N 2.233 122.537 120.300 0.008 0.000 2.627 149 Y HA 0.419 4.968 4.550 -0.002 0.000 0.347 149 Y C 1.298 177.202 175.900 0.007 0.000 1.099 149 Y CA -0.124 57.980 58.100 0.006 0.000 1.408 149 Y CB 0.792 39.254 38.460 0.003 0.000 1.247 149 Y HN 0.549 nan 8.280 nan 0.000 0.506 150 G N 2.640 111.472 108.800 0.053 0.000 3.393 150 G HA2 0.424 4.383 3.960 -0.002 0.000 0.255 150 G HA3 0.424 4.383 3.960 -0.002 0.000 0.255 150 G C 0.361 175.297 174.900 0.059 0.000 1.097 150 G CA 0.128 45.271 45.100 0.073 0.000 0.780 150 G HN 1.047 nan 8.290 nan 0.000 0.540 151 G N 0.350 109.174 108.800 0.040 0.000 2.719 151 G HA2 0.146 4.105 3.960 -0.002 0.000 0.686 151 G HA3 0.146 4.105 3.960 -0.002 0.000 0.686 151 G C 0.021 174.889 174.900 -0.053 0.000 1.201 151 G CA 0.069 45.201 45.100 0.054 0.000 0.768 151 G HN 1.270 nan 8.290 nan 0.000 0.629 152 N N -0.913 117.767 118.700 -0.034 0.000 2.738 152 N HA -0.184 4.555 4.740 -0.002 0.000 0.249 152 N C 1.452 176.906 175.510 -0.093 0.000 1.047 152 N CA 1.738 54.762 53.050 -0.045 0.000 0.707 152 N CB -0.974 37.492 38.487 -0.036 0.000 0.937 152 N HN 1.431 nan 8.380 nan 0.000 0.545 153 V N -0.086 119.704 119.914 -0.207 0.000 2.392 153 V HA -0.242 3.877 4.120 -0.002 0.000 0.249 153 V C 2.333 178.360 176.094 -0.111 0.000 1.059 153 V CA 1.856 64.000 62.300 -0.260 0.000 1.051 153 V CB -0.475 31.053 31.823 -0.492 0.000 0.658 153 V HN 0.579 nan 8.190 nan 0.000 0.455 154 L N 0.545 121.733 121.223 -0.059 0.000 2.012 154 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 154 L C 2.062 178.941 176.870 0.015 0.000 1.073 154 L CA 2.264 57.096 54.840 -0.014 0.000 0.748 154 L CB -0.898 41.162 42.059 0.001 0.000 0.891 154 L HN 0.320 nan 8.230 nan 0.000 0.431 155 D N -0.249 120.178 120.400 0.045 0.000 2.144 155 D HA -0.117 4.522 4.640 -0.002 0.000 0.200 155 D C 2.203 178.544 176.300 0.068 0.000 0.978 155 D CA 1.467 55.529 54.000 0.103 0.000 0.833 155 D CB -0.275 40.659 40.800 0.223 0.000 0.961 155 D HN 0.514 nan 8.370 nan 0.000 0.470 156 A N 0.138 122.979 122.820 0.034 0.000 1.930 156 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 156 A C 2.471 180.051 177.584 -0.007 0.000 1.175 156 A CA 1.056 53.094 52.037 0.002 0.000 0.627 156 A CB -0.881 18.102 19.000 -0.028 0.000 0.815 156 A HN 0.331 nan 8.150 nan 0.000 0.443 157 C N -1.199 118.096 119.300 -0.009 0.000 2.432 157 C HA -0.085 4.374 4.460 -0.002 0.000 0.277 157 C C 3.049 178.050 174.990 0.018 0.000 1.249 157 C CA 1.603 60.623 59.018 0.002 0.000 1.725 157 C CB -1.440 26.298 27.740 -0.003 0.000 2.028 157 C HN 0.638 nan 8.230 nan 0.000 0.477 158 T N 1.561 116.130 114.554 0.024 0.000 2.720 158 T HA -0.161 4.188 4.350 -0.002 0.000 0.268 158 T C 1.668 176.387 174.700 0.033 0.000 1.037 158 T CA 1.412 63.533 62.100 0.035 0.000 1.144 158 T CB -0.330 68.564 68.868 0.043 0.000 0.864 158 T HN 0.460 nan 8.240 nan 0.000 0.444 159 L N 0.616 121.848 121.223 0.016 0.000 1.994 159 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 159 L C 3.085 179.956 176.870 0.003 0.000 1.071 159 L CA 1.345 56.183 54.840 -0.003 0.000 0.745 159 L CB -0.749 41.289 42.059 -0.035 0.000 0.892 159 L HN 0.226 nan 8.230 nan 0.000 0.431 160 A N -0.537 122.283 122.820 -0.000 0.000 1.917 160 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 160 A C 2.492 180.098 177.584 0.037 0.000 1.182 160 A CA 2.295 54.337 52.037 0.009 0.000 0.633 160 A CB -0.744 18.262 19.000 0.010 0.000 0.819 160 A HN 0.407 nan 8.150 nan 0.000 0.448 161 S N -0.526 115.201 115.700 0.044 0.000 2.354 161 S HA -0.164 4.305 4.470 -0.002 0.000 0.219 161 S C 1.940 176.582 174.600 0.070 0.000 1.035 161 S CA 1.537 59.770 58.200 0.055 0.000 1.037 161 S CB -0.765 62.464 63.200 0.049 0.000 0.956 161 S HN 0.345 nan 8.310 nan 0.000 0.428 162 V N 2.237 122.202 119.914 0.086 0.000 2.278 162 V HA -0.308 3.811 4.120 -0.002 0.000 0.251 162 V C 2.644 178.861 176.094 0.205 0.000 1.062 162 V CA 1.986 64.378 62.300 0.153 0.000 1.038 162 V CB -1.293 30.617 31.823 0.145 0.000 0.646 162 V HN 0.574 nan 8.190 nan 0.000 0.447 163 A N -0.336 122.555 122.820 0.117 0.000 1.908 163 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 163 A C 2.398 180.051 177.584 0.114 0.000 1.181 163 A CA 2.242 54.342 52.037 0.104 0.000 0.627 163 A CB -0.792 18.228 19.000 0.032 0.000 0.818 163 A HN 0.631 nan 8.150 nan 0.000 0.445 164 A N -0.549 122.320 122.820 0.081 0.000 1.969 164 A HA 0.040 4.359 4.320 -0.002 0.000 0.218 164 A C 2.135 179.745 177.584 0.042 0.000 1.169 164 A CA 1.372 53.445 52.037 0.061 0.000 0.635 164 A CB -0.492 18.541 19.000 0.055 0.000 0.810 164 A HN 0.473 nan 8.150 nan 0.000 0.445 165 L N -2.558 118.689 121.223 0.040 0.000 2.109 165 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 165 L C 2.349 179.162 176.870 -0.094 0.000 1.086 165 L CA 1.079 55.892 54.840 -0.046 0.000 0.760 165 L CB -0.462 41.552 42.059 -0.075 0.000 0.910 165 L HN 0.446 nan 8.230 nan 0.000 0.437 166 Y N -0.562 119.721 120.300 -0.029 0.000 2.509 166 Y HA -0.130 4.419 4.550 -0.001 0.000 0.293 166 Y C 2.400 178.278 175.900 -0.035 0.000 1.133 166 Y CA 1.084 59.165 58.100 -0.031 0.000 1.283 166 Y CB -0.115 38.338 38.460 -0.012 0.000 1.001 166 Y HN 0.256 nan 8.280 nan 0.000 0.555 167 N N -0.574 118.182 118.700 0.093 0.000 2.373 167 N HA -0.038 4.701 4.740 -0.002 0.000 0.181 167 N C -0.203 175.294 175.510 -0.022 0.000 1.082 167 N CA 0.184 53.260 53.050 0.044 0.000 0.885 167 N CB 0.271 38.789 38.487 0.053 0.000 0.977 167 N HN 0.064 nan 8.380 nan 0.000 0.462 168 T N 1.541 116.056 114.554 -0.065 0.000 2.916 168 T HA 0.110 4.459 4.350 -0.002 0.000 0.303 168 T C -0.122 174.458 174.700 -0.200 0.000 1.025 168 T CA 0.371 62.395 62.100 -0.127 0.000 1.142 168 T CB 1.151 69.928 68.868 -0.152 0.000 0.947 168 T HN 0.006 nan 8.240 nan 0.000 0.544 169 K N 2.490 122.726 120.400 -0.273 0.000 2.235 169 K HA 0.528 4.847 4.320 -0.002 0.000 0.266 169 K C -0.744 175.430 176.600 -0.711 0.000 0.980 169 K CA -0.500 55.533 56.287 -0.424 0.000 0.849 169 K CB 1.333 33.587 32.500 -0.411 0.000 1.098 169 K HN 0.334 nan 8.250 nan 0.000 0.445 170 V N 4.133 123.672 119.914 -0.624 0.000 2.539 170 V HA 0.391 4.510 4.120 -0.002 0.000 0.292 170 V C -0.397 175.357 176.094 -0.567 0.000 1.045 170 V CA -0.776 61.121 62.300 -0.671 0.000 0.945 170 V CB 0.506 32.019 31.823 -0.517 0.000 0.993 170 V HN 0.582 nan 8.190 nan 0.000 0.464 171 Y N 0.928 121.183 120.300 -0.074 0.000 2.568 171 Y HA 0.635 5.184 4.550 -0.002 0.000 0.327 171 Y C 0.792 176.794 175.900 0.171 0.000 1.163 171 Y CA -0.908 57.232 58.100 0.067 0.000 1.219 171 Y CB 0.923 39.440 38.460 0.095 0.000 1.308 171 Y HN 0.617 nan 8.280 nan 0.000 0.503 172 K N 0.541 121.137 120.400 0.326 0.000 2.401 172 K HA 0.501 4.820 4.320 -0.002 0.000 0.278 172 K C -0.886 175.847 176.600 0.223 0.000 1.018 172 K CA -0.411 56.009 56.287 0.222 0.000 0.981 172 K CB -0.205 32.384 32.500 0.147 0.000 0.933 172 K HN 0.494 nan 8.250 nan 0.000 0.477 173 V N 1.887 121.905 119.914 0.173 0.000 2.347 173 V HA 0.555 4.674 4.120 -0.002 0.000 0.280 173 V C 0.660 176.780 176.094 0.044 0.000 1.021 173 V CA -0.708 61.650 62.300 0.097 0.000 0.847 173 V CB 0.757 32.603 31.823 0.038 0.000 0.990 173 V HN 0.986 nan 8.190 nan 0.000 0.444 174 E N 3.061 123.277 120.200 0.026 0.000 2.180 174 E HA 0.596 4.945 4.350 -0.002 0.000 0.283 174 E C 0.120 176.713 176.600 -0.012 0.000 1.061 174 E CA 0.245 56.651 56.400 0.010 0.000 0.861 174 E CB 0.931 30.637 29.700 0.011 0.000 1.056 174 E HN 1.033 nan 8.360 nan 0.000 0.407 181 S N 0.083 115.762 115.700 -0.036 0.000 2.543 181 S HA 0.793 5.262 4.470 -0.002 0.000 0.273 181 S C -0.850 173.758 174.600 0.013 0.000 1.152 181 S CA -0.032 58.162 58.200 -0.010 0.000 0.910 181 S CB 1.425 64.623 63.200 -0.003 0.000 1.105 181 S HN 1.594 nan 8.310 nan 0.000 0.465 182 V N 3.036 122.974 119.914 0.040 0.000 2.394 182 V HA 0.506 4.625 4.120 -0.002 0.000 0.282 182 V C 0.374 176.501 176.094 0.055 0.000 1.031 182 V CA -0.938 61.422 62.300 0.099 0.000 0.881 182 V CB 1.300 33.230 31.823 0.178 0.000 0.982 182 V HN 0.904 nan 8.190 nan 0.000 0.451 183 N N 3.941 122.683 118.700 0.070 0.000 2.527 183 N HA 0.244 4.983 4.740 -0.002 0.000 0.236 183 N C 0.475 175.956 175.510 -0.047 0.000 0.999 183 N CA -0.599 52.461 53.050 0.017 0.000 0.935 183 N CB 0.636 39.147 38.487 0.039 0.000 1.132 183 N HN 0.613 nan 8.380 nan 0.000 0.511 184 K N 1.846 122.122 120.400 -0.207 0.000 2.522 184 K HA -0.002 4.317 4.320 -0.002 0.000 0.194 184 K C 0.201 176.491 176.600 -0.518 0.000 1.026 184 K CA 0.205 56.117 56.287 -0.625 0.000 1.119 184 K CB 0.030 32.172 32.500 -0.596 0.000 0.856 184 K HN 0.646 nan 8.250 nan 0.000 0.513 185 N N -0.829 117.772 118.700 -0.164 0.000 2.177 185 N HA -0.008 4.731 4.740 -0.002 0.000 0.218 185 N C -0.282 175.269 175.510 0.069 0.000 1.182 185 N CA -0.048 52.980 53.050 -0.037 0.000 0.882 185 N CB 0.283 38.750 38.487 -0.034 0.000 1.052 185 N HN 0.018 nan 8.380 nan 0.000 0.519 186 E N 0.466 120.738 120.200 0.120 0.000 2.145 186 E HA 0.567 4.916 4.350 -0.002 0.000 0.270 186 E C -1.022 175.735 176.600 0.263 0.000 0.906 186 E CA -0.915 55.576 56.400 0.151 0.000 0.761 186 E CB 1.368 31.131 29.700 0.105 0.000 1.116 186 E HN 0.157 nan 8.360 nan 0.000 0.408 187 V N 4.159 124.182 119.914 0.182 0.000 2.368 187 V HA 0.111 4.230 4.120 -0.002 0.000 0.266 187 V C 1.359 177.466 176.094 0.021 0.000 1.045 187 V CA -0.318 62.029 62.300 0.079 0.000 0.899 187 V CB 0.936 32.764 31.823 0.008 0.000 1.006 187 V HN 0.787 nan 8.190 nan 0.000 0.470 188 V N 4.369 124.283 119.914 0.000 0.000 2.346 188 V HA 0.307 4.426 4.120 -0.002 0.000 0.244 188 V C 1.251 177.322 176.094 -0.038 0.000 1.037 188 V CA 1.990 64.293 62.300 0.004 0.000 1.029 188 V CB -0.095 31.754 31.823 0.043 0.000 0.663 188 V HN 1.010 nan 8.190 nan 0.000 0.454 189 G N -1.648 107.093 108.800 -0.098 0.000 2.435 189 G HA2 0.572 4.531 3.960 -0.002 0.000 0.296 189 G HA3 0.572 4.531 3.960 -0.002 0.000 0.296 189 G C -1.014 173.784 174.900 -0.170 0.000 1.240 189 G CA 0.120 45.156 45.100 -0.107 0.000 0.872 189 G HN 0.372 nan 8.290 nan 0.000 0.480 190 K N -0.933 119.375 120.400 -0.153 0.000 2.288 190 K HA 0.863 5.182 4.320 -0.002 0.000 0.234 190 K C -0.319 176.150 176.600 -0.218 0.000 1.037 190 K CA -0.763 55.414 56.287 -0.184 0.000 0.914 190 K CB 0.600 33.019 32.500 -0.135 0.000 1.197 190 K HN 0.648 nan 8.250 nan 0.000 0.471 191 L N 1.988 123.060 121.223 -0.253 0.000 2.439 191 L HA 0.281 4.620 4.340 -0.002 0.000 0.269 191 L C -1.598 175.129 176.870 -0.237 0.000 1.179 191 L CA -1.932 52.749 54.840 -0.264 0.000 0.828 191 L CB 0.904 42.793 42.059 -0.284 0.000 1.106 191 L HN 0.610 nan 8.230 nan 0.000 0.467 192 P HA 0.105 nan 4.420 nan 0.000 0.259 192 P C -0.899 176.271 177.300 -0.215 0.000 1.635 192 P CA 0.137 63.137 63.100 -0.168 0.000 1.199 192 P CB -0.186 31.442 31.700 -0.119 0.000 1.850 193 L N 3.433 124.492 121.223 -0.273 0.000 2.287 193 L HA 0.308 4.647 4.340 -0.002 0.000 0.287 193 L C 1.533 178.251 176.870 -0.253 0.000 1.022 193 L CA -0.623 54.013 54.840 -0.340 0.000 0.814 193 L CB 1.197 42.855 42.059 -0.669 0.000 1.217 193 L HN 0.078 nan 8.230 nan 0.000 0.420 194 N N 2.262 120.752 118.700 -0.350 0.000 2.207 194 N HA -0.033 4.706 4.740 -0.002 0.000 0.182 194 N C -0.695 174.617 175.510 -0.331 0.000 1.020 194 N CA 1.170 53.938 53.050 -0.470 0.000 0.858 194 N CB 0.271 38.240 38.487 -0.864 0.000 0.991 194 N HN 0.527 nan 8.380 nan 0.000 0.427 195 Y N -2.563 117.812 120.300 0.125 0.000 2.702 195 Y HA 0.511 5.061 4.550 -0.001 0.000 0.336 195 Y C -2.950 173.092 175.900 0.237 0.000 1.203 195 Y CA -2.721 55.486 58.100 0.177 0.000 1.072 195 Y CB -0.003 38.512 38.460 0.091 0.000 1.327 195 Y HN -0.193 nan 8.280 nan 0.000 0.456 196 P HA 0.388 nan 4.420 nan 0.000 0.274 196 P C -0.921 176.523 177.300 0.239 0.000 1.256 196 P CA -0.222 63.048 63.100 0.283 0.000 0.795 196 P CB 1.958 33.679 31.700 0.034 0.000 1.038 197 V N 0.766 120.784 119.914 0.174 0.000 2.709 197 V HA 0.357 4.476 4.120 -0.002 0.000 0.308 197 V C 0.160 176.309 176.094 0.092 0.000 1.062 197 V CA -0.785 61.594 62.300 0.131 0.000 0.901 197 V CB 2.204 34.113 31.823 0.142 0.000 1.003 197 V HN 0.500 nan 8.190 nan 0.000 0.425 198 V N 1.254 121.226 119.914 0.095 0.000 2.628 198 V HA 0.814 4.933 4.120 -0.002 0.000 0.306 198 V C -0.211 175.966 176.094 0.139 0.000 1.045 198 V CA -0.310 62.042 62.300 0.086 0.000 0.905 198 V CB 1.882 33.730 31.823 0.042 0.000 0.997 198 V HN 0.790 nan 8.190 nan 0.000 0.436 199 T N 5.438 120.065 114.554 0.122 0.000 2.779 199 T HA 0.740 5.089 4.350 -0.002 0.000 0.280 199 T C -0.612 174.224 174.700 0.227 0.000 0.987 199 T CA 0.033 62.222 62.100 0.150 0.000 0.966 199 T CB 1.053 69.975 68.868 0.089 0.000 0.933 199 T HN 0.595 nan 8.240 nan 0.000 0.442 200 I N 2.563 123.318 120.570 0.308 0.000 2.389 200 I HA 0.338 4.507 4.170 -0.002 0.000 0.288 200 I C 0.182 176.482 176.117 0.305 0.000 0.999 200 I CA -0.067 61.461 61.300 0.381 0.000 1.129 200 I CB 1.931 40.187 38.000 0.427 0.000 1.288 200 I HN 0.489 nan 8.210 nan 0.000 0.444 201 S N 4.842 120.662 115.700 0.201 0.000 2.462 201 S HA 0.644 5.113 4.470 -0.002 0.000 0.294 201 S C -0.438 174.211 174.600 0.081 0.000 1.144 201 S CA -0.580 57.688 58.200 0.113 0.000 1.088 201 S CB 1.355 64.584 63.200 0.048 0.000 1.009 201 S HN 0.282 nan 8.310 nan 0.000 0.484 202 V N 3.116 123.102 119.914 0.120 0.000 2.409 202 V HA 0.662 4.781 4.120 -0.002 0.000 0.291 202 V C 0.226 176.357 176.094 0.062 0.000 1.020 202 V CA -0.755 61.599 62.300 0.090 0.000 0.848 202 V CB 1.260 33.181 31.823 0.164 0.000 0.990 202 V HN 0.965 nan 8.190 nan 0.000 0.430 203 A N 4.343 127.180 122.820 0.028 0.000 2.304 203 A HA 0.778 5.097 4.320 -0.002 0.000 0.301 203 A C -0.110 177.507 177.584 0.055 0.000 1.132 203 A CA -0.601 51.461 52.037 0.042 0.000 0.819 203 A CB 0.863 19.889 19.000 0.044 0.000 1.094 203 A HN 0.802 nan 8.150 nan 0.000 0.492 204 K N 2.178 122.620 120.400 0.070 0.000 2.414 204 K HA 0.491 4.810 4.320 -0.002 0.000 0.251 204 K C -1.583 175.087 176.600 0.117 0.000 1.037 204 K CA -0.111 56.225 56.287 0.082 0.000 0.980 204 K CB 0.570 33.106 32.500 0.060 0.000 1.280 204 K HN 0.309 nan 8.250 nan 0.000 0.451 205 V N 5.026 125.055 119.914 0.191 0.000 2.350 205 V HA 0.198 4.317 4.120 -0.002 0.000 0.276 205 V C 0.735 177.008 176.094 0.298 0.000 1.028 205 V CA -0.131 62.330 62.300 0.267 0.000 0.860 205 V CB 0.532 32.632 31.823 0.461 0.000 0.990 205 V HN 1.091 nan 8.190 nan 0.000 0.453 206 D N 3.934 124.443 120.400 0.183 0.000 4.471 206 D HA -0.316 4.323 4.640 -0.002 0.000 0.191 206 D C 1.327 177.651 176.300 0.040 0.000 0.625 206 D CA 2.598 56.677 54.000 0.131 0.000 1.190 206 D CB -0.362 40.560 40.800 0.203 0.000 0.677 206 D HN 0.802 nan 8.370 nan 0.000 0.467 207 K N -0.644 119.712 120.400 -0.074 0.000 2.536 207 K HA 0.295 4.614 4.320 -0.002 0.000 0.203 207 K C -0.624 175.712 176.600 -0.440 0.000 1.063 207 K CA -0.423 55.693 56.287 -0.285 0.000 1.063 207 K CB 0.323 32.598 32.500 -0.375 0.000 0.843 207 K HN 0.356 nan 8.250 nan 0.000 0.521 208 Y N 0.863 121.206 120.300 0.072 0.000 2.468 208 Y HA 0.481 5.030 4.550 -0.002 0.000 0.342 208 Y C -0.274 175.610 175.900 -0.027 0.000 1.021 208 Y CA -1.319 56.791 58.100 0.016 0.000 1.079 208 Y CB 1.677 40.147 38.460 0.017 0.000 1.226 208 Y HN -0.137 nan 8.280 nan 0.000 0.460 209 L N 3.102 124.374 121.223 0.083 0.000 2.307 209 L HA 0.689 5.028 4.340 -0.002 0.000 0.284 209 L C -1.023 175.805 176.870 -0.070 0.000 1.023 209 L CA -0.917 53.933 54.840 0.016 0.000 0.810 209 L CB 1.367 43.439 42.059 0.022 0.000 1.231 209 L HN 0.344 nan 8.230 nan 0.000 0.423 210 V N 4.106 123.962 119.914 -0.095 0.000 2.482 210 V HA 0.303 4.422 4.120 -0.002 0.000 0.295 210 V C 0.013 176.034 176.094 -0.120 0.000 1.026 210 V CA -0.663 61.527 62.300 -0.184 0.000 0.856 210 V CB 2.334 33.987 31.823 -0.284 0.000 1.001 210 V HN 0.402 nan 8.190 nan 0.000 0.424 211 V N 4.172 124.003 119.914 -0.138 0.000 2.614 211 V HA 0.226 4.345 4.120 -0.002 0.000 0.291 211 V C 0.515 176.427 176.094 -0.303 0.000 1.049 211 V CA 0.167 62.367 62.300 -0.167 0.000 1.038 211 V CB 1.006 32.751 31.823 -0.129 0.000 0.980 211 V HN 1.160 nan 8.190 nan 0.000 0.481 212 D N 4.353 124.513 120.400 -0.398 0.000 3.205 212 D HA -0.125 4.514 4.640 -0.002 0.000 0.227 212 D C -2.302 173.861 176.300 -0.228 0.000 1.171 212 D CA -0.044 53.674 54.000 -0.470 0.000 0.929 212 D CB 0.055 40.226 40.800 -1.048 0.000 0.900 212 D HN 0.398 nan 8.370 nan 0.000 0.404 213 P HA 0.149 nan 4.420 nan 0.000 0.275 213 P C 0.061 177.354 177.300 -0.013 0.000 1.227 213 P CA -0.286 62.793 63.100 -0.034 0.000 0.781 213 P CB 0.845 32.552 31.700 0.011 0.000 0.906 214 D N 2.847 123.256 120.400 0.015 0.000 2.425 214 D HA -0.011 4.628 4.640 -0.002 0.000 0.274 214 D C 1.329 177.663 176.300 0.057 0.000 1.242 214 D CA -0.483 53.535 54.000 0.029 0.000 1.060 214 D CB -0.097 40.721 40.800 0.030 0.000 1.112 214 D HN 0.071 nan 8.370 nan 0.000 0.561 215 L N 0.148 121.411 121.223 0.067 0.000 2.012 215 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 215 L C 1.711 178.619 176.870 0.063 0.000 1.073 215 L CA 2.006 56.898 54.840 0.086 0.000 0.748 215 L CB -0.974 41.136 42.059 0.085 0.000 0.891 215 L HN 0.336 nan 8.230 nan 0.000 0.431 216 D N -0.585 119.843 120.400 0.047 0.000 2.117 216 D HA -0.179 4.460 4.640 -0.002 0.000 0.197 216 D C 2.168 178.495 176.300 0.044 0.000 0.987 216 D CA 1.318 55.338 54.000 0.033 0.000 0.829 216 D CB 0.031 40.842 40.800 0.018 0.000 0.961 216 D HN 0.463 nan 8.370 nan 0.000 0.460 217 E N 0.325 120.568 120.200 0.072 0.000 2.150 217 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 217 E C 1.876 178.532 176.600 0.093 0.000 0.985 217 E CA 0.546 57.013 56.400 0.112 0.000 0.814 217 E CB 0.059 29.857 29.700 0.164 0.000 0.752 217 E HN 0.347 nan 8.360 nan 0.000 0.466 218 E N 0.081 120.327 120.200 0.076 0.000 2.208 218 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 218 E C 1.856 178.490 176.600 0.057 0.000 0.988 218 E CA 1.110 57.553 56.400 0.071 0.000 0.828 218 E CB 0.149 29.902 29.700 0.088 0.000 0.763 218 E HN 0.190 nan 8.360 nan 0.000 0.478 219 S N 0.205 115.932 115.700 0.045 0.000 2.558 219 S HA -0.012 4.457 4.470 -0.002 0.000 0.217 219 S C 1.794 176.407 174.600 0.022 0.000 0.975 219 S CA 0.136 58.351 58.200 0.025 0.000 0.912 219 S CB -0.336 62.871 63.200 0.012 0.000 0.776 219 S HN 0.393 nan 8.310 nan 0.000 0.526 220 I N -1.118 119.472 120.570 0.033 0.000 4.139 220 I HA 0.402 4.571 4.170 -0.002 0.000 0.335 220 I C 0.710 176.859 176.117 0.054 0.000 1.327 220 I CA -0.809 60.509 61.300 0.029 0.000 1.112 220 I CB -0.053 37.951 38.000 0.006 0.000 1.058 220 I HN 0.219 nan 8.210 nan 0.000 0.396 221 M N 0.590 120.231 119.600 0.069 0.000 2.240 221 M HA 0.296 4.775 4.480 -0.002 0.000 0.333 221 M C -0.017 176.318 176.300 0.058 0.000 1.110 221 M CA 0.288 55.637 55.300 0.082 0.000 1.173 221 M CB 0.810 33.458 32.600 0.081 0.000 1.458 221 M HN -0.103 nan 8.290 nan 0.000 0.458 222 D N 1.795 122.231 120.400 0.059 0.000 2.085 222 D HA 0.237 4.876 4.640 -0.002 0.000 0.199 222 D C 0.376 176.695 176.300 0.032 0.000 0.981 222 D CA 1.579 55.603 54.000 0.040 0.000 0.834 222 D CB 0.109 40.932 40.800 0.039 0.000 0.992 222 D HN 0.741 nan 8.370 nan 0.000 0.457 223 A N -0.469 122.372 122.820 0.035 0.000 2.609 223 A HA 0.568 4.887 4.320 -0.002 0.000 0.291 223 A C -1.254 176.347 177.584 0.029 0.000 1.096 223 A CA -0.802 51.250 52.037 0.025 0.000 0.684 223 A CB 1.703 20.711 19.000 0.014 0.000 1.282 223 A HN 0.060 nan 8.150 nan 0.000 0.412 224 K N 0.394 120.804 120.400 0.017 0.000 2.328 224 K HA 0.862 5.181 4.320 -0.002 0.000 0.246 224 K C -1.378 175.211 176.600 -0.018 0.000 0.955 224 K CA -0.580 55.716 56.287 0.015 0.000 0.817 224 K CB 2.253 34.765 32.500 0.020 0.000 1.208 224 K HN 0.732 nan 8.250 nan 0.000 0.432 225 I N 1.146 121.701 120.570 -0.024 0.000 2.545 225 I HA 0.311 4.480 4.170 -0.002 0.000 0.292 225 I C -1.481 174.521 176.117 -0.191 0.000 1.040 225 I CA -0.474 60.739 61.300 -0.144 0.000 1.068 225 I CB 2.307 40.213 38.000 -0.158 0.000 1.251 225 I HN 0.805 nan 8.210 nan 0.000 0.424 226 S N 6.834 122.335 115.700 -0.331 0.000 2.478 226 S HA 0.609 5.078 4.470 -0.002 0.000 0.312 226 S C -0.970 173.399 174.600 -0.385 0.000 1.094 226 S CA -0.368 57.715 58.200 -0.195 0.000 1.081 226 S CB 0.966 64.114 63.200 -0.087 0.000 1.007 226 S HN 0.381 nan 8.310 nan 0.000 0.475 227 F N 1.339 121.281 119.950 -0.012 0.000 2.458 227 F HA 0.492 5.018 4.527 -0.002 0.000 0.336 227 F C 0.757 176.433 175.800 -0.207 0.000 1.114 227 F CA -0.555 57.353 58.000 -0.153 0.000 0.987 227 F CB 1.710 40.624 39.000 -0.142 0.000 1.130 227 F HN 0.360 nan 8.300 nan 0.000 0.458 228 S N 2.674 118.275 115.700 -0.165 0.000 2.489 228 S HA 0.609 5.078 4.470 -0.002 0.000 0.291 228 S C -1.313 173.100 174.600 -0.312 0.000 1.151 228 S CA -0.549 57.578 58.200 -0.120 0.000 1.082 228 S CB 0.593 63.758 63.200 -0.058 0.000 1.019 228 S HN 0.433 nan 8.310 nan 0.000 0.492 229 Y N 0.777 121.110 120.300 0.055 0.000 2.462 229 Y HA 0.423 4.972 4.550 -0.002 0.000 0.346 229 Y C 0.947 176.825 175.900 -0.037 0.000 0.976 229 Y CA -0.955 57.151 58.100 0.009 0.000 1.044 229 Y CB 1.683 40.142 38.460 -0.002 0.000 1.230 229 Y HN 0.632 nan 8.280 nan 0.000 0.455 230 T N -1.143 113.449 114.554 0.064 0.000 2.902 230 T HA 0.257 4.606 4.350 -0.002 0.000 0.280 230 T C -2.206 172.416 174.700 -0.129 0.000 0.992 230 T CA -2.204 59.807 62.100 -0.149 0.000 1.015 230 T CB 1.544 70.163 68.868 -0.416 0.000 1.044 230 T HN 0.307 nan 8.240 nan 0.000 0.520 231 P HA -0.075 nan 4.420 nan 0.000 0.221 231 P C 0.997 178.230 177.300 -0.112 0.000 1.145 231 P CA 0.926 63.954 63.100 -0.120 0.000 0.795 231 P CB -0.043 31.600 31.700 -0.095 0.000 0.775 232 D N -0.925 119.390 120.400 -0.141 0.000 2.328 232 D HA -0.021 4.618 4.640 -0.002 0.000 0.226 232 D C 0.367 176.635 176.300 -0.053 0.000 1.066 232 D CA -0.217 53.730 54.000 -0.088 0.000 0.861 232 D CB -0.453 40.297 40.800 -0.082 0.000 0.912 232 D HN -0.098 nan 8.370 nan 0.000 0.521 233 L N -0.356 120.847 121.223 -0.033 0.000 3.598 233 L HA -0.206 4.133 4.340 -0.002 0.000 0.422 233 L C -0.065 176.880 176.870 0.126 0.000 1.262 233 L CA 0.378 55.237 54.840 0.032 0.000 0.889 233 L CB -2.309 39.705 42.059 -0.076 0.000 1.857 233 L HN 0.230 nan 8.230 nan 0.000 0.858 234 K N 0.310 120.772 120.400 0.103 0.000 2.201 234 K HA 0.573 4.892 4.320 -0.002 0.000 0.278 234 K C 0.445 177.101 176.600 0.093 0.000 1.027 234 K CA -0.733 55.603 56.287 0.081 0.000 0.909 234 K CB 0.693 33.200 32.500 0.012 0.000 1.062 234 K HN 0.240 nan 8.250 nan 0.000 0.465 235 I N 4.255 124.847 120.570 0.036 0.000 2.598 235 I HA -0.062 4.107 4.170 -0.002 0.000 0.284 235 I C 0.742 176.810 176.117 -0.082 0.000 1.140 235 I CA -0.033 61.184 61.300 -0.138 0.000 1.420 235 I CB 1.001 38.956 38.000 -0.076 0.000 1.387 235 I HN 0.462 nan 8.210 nan 0.000 0.553 236 V N 4.973 124.816 119.914 -0.118 0.000 3.502 236 V HA 0.418 4.537 4.120 -0.002 0.000 0.288 236 V C 0.498 176.561 176.094 -0.052 0.000 1.461 236 V CA 0.396 62.665 62.300 -0.051 0.000 1.029 236 V CB 0.865 32.677 31.823 -0.018 0.000 0.843 236 V HN 0.950 nan 8.190 nan 0.000 0.438 237 G N 0.294 109.041 108.800 -0.089 0.000 2.691 237 G HA2 0.574 4.533 3.960 -0.002 0.000 0.298 237 G HA3 0.574 4.533 3.960 -0.002 0.000 0.298 237 G C -1.633 173.187 174.900 -0.134 0.000 1.471 237 G CA -0.436 44.614 45.100 -0.084 0.000 0.912 237 G HN 0.017 nan 8.290 nan 0.000 0.553 238 I N 0.573 121.051 120.570 -0.154 0.000 2.498 238 I HA 0.517 4.686 4.170 -0.002 0.000 0.290 238 I C -0.623 175.355 176.117 -0.232 0.000 1.032 238 I CA -0.874 60.253 61.300 -0.287 0.000 1.073 238 I CB 2.587 40.404 38.000 -0.306 0.000 1.251 238 I HN 0.425 nan 8.210 nan 0.000 0.426 239 Q N 5.936 125.574 119.800 -0.270 0.000 2.337 239 Q HA 0.287 4.626 4.340 -0.002 0.000 0.264 239 Q C -0.977 174.915 176.000 -0.180 0.000 1.007 239 Q CA -0.604 55.095 55.803 -0.173 0.000 0.727 239 Q CB 1.514 30.185 28.738 -0.112 0.000 1.256 239 Q HN 0.447 nan 8.270 nan 0.000 0.467 240 K N 1.962 122.274 120.400 -0.147 0.000 2.326 240 K HA 0.465 4.784 4.320 -0.002 0.000 0.275 240 K C -1.019 175.543 176.600 -0.062 0.000 1.018 240 K CA 0.117 56.342 56.287 -0.104 0.000 0.962 240 K CB 0.769 33.224 32.500 -0.076 0.000 0.953 240 K HN 0.622 nan 8.250 nan 0.000 0.475 241 S N 2.088 117.762 115.700 -0.042 0.000 2.533 241 S HA 0.722 5.191 4.470 -0.002 0.000 0.271 241 S C -1.039 173.559 174.600 -0.004 0.000 1.143 241 S CA 0.281 58.469 58.200 -0.020 0.000 0.891 241 S CB 1.467 64.656 63.200 -0.017 0.000 1.105 241 S HN 1.087 nan 8.310 nan 0.000 0.468 242 G N 3.045 111.847 108.800 0.003 0.000 2.406 242 G HA2 0.026 3.985 3.960 -0.002 0.000 0.680 242 G HA3 0.026 3.985 3.960 -0.002 0.000 0.680 242 G C -0.338 174.566 174.900 0.007 0.000 1.338 242 G CA -0.400 44.706 45.100 0.010 0.000 0.941 242 G HN 0.721 nan 8.290 nan 0.000 0.633 243 K N -0.195 120.211 120.400 0.009 0.000 2.459 243 K HA 0.214 4.533 4.320 -0.002 0.000 0.193 243 K C 1.578 178.181 176.600 0.006 0.000 1.030 243 K CA 0.862 57.153 56.287 0.006 0.000 1.026 243 K CB 0.363 32.866 32.500 0.005 0.000 0.809 243 K HN 0.737 nan 8.250 nan 0.000 0.504 244 G N 0.271 109.077 108.800 0.009 0.000 2.938 244 G HA2 0.367 4.326 3.960 -0.002 0.000 0.258 244 G HA3 0.367 4.326 3.960 -0.002 0.000 0.258 244 G C -0.705 174.200 174.900 0.009 0.000 1.356 244 G CA -0.545 44.561 45.100 0.010 0.000 1.052 244 G HN 0.152 nan 8.290 nan 0.000 0.550 245 S N -1.787 113.919 115.700 0.010 0.000 2.677 245 S HA 0.825 5.294 4.470 -0.002 0.000 0.304 245 S C -0.553 174.054 174.600 0.013 0.000 1.108 245 S CA -0.712 57.493 58.200 0.009 0.000 0.944 245 S CB 2.042 65.246 63.200 0.006 0.000 1.127 245 S HN 0.635 nan 8.310 nan 0.000 0.511 246 M N 2.033 121.641 119.600 0.013 0.000 2.484 246 M HA 0.451 4.930 4.480 -0.002 0.000 0.289 246 M C -0.305 176.005 176.300 0.017 0.000 1.206 246 M CA -0.439 54.873 55.300 0.019 0.000 0.892 246 M CB 2.463 35.079 32.600 0.026 0.000 1.712 246 M HN 1.075 nan 8.290 nan 0.000 0.462 247 S N 2.433 118.143 115.700 0.016 0.000 2.655 247 S HA 0.377 4.846 4.470 -0.002 0.000 0.265 247 S C 0.833 175.445 174.600 0.020 0.000 1.240 247 S CA -0.632 57.576 58.200 0.013 0.000 0.986 247 S CB 0.711 63.914 63.200 0.005 0.000 0.985 247 S HN 0.801 nan 8.310 nan 0.000 0.562 248 L N 0.424 121.657 121.223 0.017 0.000 2.027 248 L HA -0.087 4.252 4.340 -0.002 0.000 0.206 248 L C 3.014 179.900 176.870 0.026 0.000 1.074 248 L CA 1.372 56.225 54.840 0.023 0.000 0.745 248 L CB -0.647 41.422 42.059 0.016 0.000 0.898 248 L HN 0.710 nan 8.230 nan 0.000 0.433 249 Q N -0.244 119.566 119.800 0.016 0.000 2.234 249 Q HA -0.209 4.130 4.340 -0.002 0.000 0.206 249 Q C 1.760 177.772 176.000 0.019 0.000 0.980 249 Q CA 1.418 57.228 55.803 0.013 0.000 0.869 249 Q CB -0.066 28.674 28.738 0.003 0.000 0.912 249 Q HN 0.413 nan 8.270 nan 0.000 0.436 250 D N -0.370 120.045 120.400 0.025 0.000 2.084 250 D HA -0.106 4.533 4.640 -0.002 0.000 0.196 250 D C 1.752 178.093 176.300 0.068 0.000 0.985 250 D CA 0.955 54.976 54.000 0.036 0.000 0.826 250 D CB -0.113 40.706 40.800 0.033 0.000 0.978 250 D HN 0.273 nan 8.370 nan 0.000 0.456 251 I N 1.127 121.749 120.570 0.086 0.000 2.264 251 I HA -0.241 3.928 4.170 -0.002 0.000 0.248 251 I C 2.216 178.418 176.117 0.142 0.000 1.111 251 I CA 0.978 62.371 61.300 0.154 0.000 1.382 251 I CB -0.166 37.915 38.000 0.135 0.000 1.060 251 I HN -0.026 nan 8.210 nan 0.000 0.418 252 D N 0.872 121.317 120.400 0.074 0.000 2.087 252 D HA -0.237 4.402 4.640 -0.002 0.000 0.192 252 D C 2.154 178.455 176.300 0.000 0.000 0.993 252 D CA 1.759 55.779 54.000 0.034 0.000 0.828 252 D CB -0.104 40.709 40.800 0.021 0.000 0.968 252 D HN 0.362 nan 8.370 nan 0.000 0.448 253 Q N -0.102 119.702 119.800 0.006 0.000 2.096 253 Q HA -0.137 4.202 4.340 -0.002 0.000 0.204 253 Q C 2.281 178.269 176.000 -0.020 0.000 0.982 253 Q CA 1.499 57.296 55.803 -0.010 0.000 0.850 253 Q CB -0.194 28.544 28.738 0.000 0.000 0.901 253 Q HN 0.331 nan 8.270 nan 0.000 0.422 254 A N 1.506 124.339 122.820 0.023 0.000 1.892 254 A HA -0.306 4.013 4.320 -0.002 0.000 0.218 254 A C 1.935 179.448 177.584 -0.120 0.000 1.188 254 A CA 2.067 54.137 52.037 0.054 0.000 0.631 254 A CB -0.675 18.459 19.000 0.224 0.000 0.822 254 A HN 0.505 nan 8.150 nan 0.000 0.447 255 E N 0.469 120.478 120.200 -0.318 0.000 2.106 255 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 255 E C 1.567 177.954 176.600 -0.355 0.000 0.984 255 E CA 1.708 57.643 56.400 -0.774 0.000 0.806 255 E CB -0.440 28.807 29.700 -0.755 0.000 0.750 255 E HN 0.532 nan 8.360 nan 0.000 0.458 256 N N 0.237 118.822 118.700 -0.190 0.000 2.069 256 N HA -0.129 4.610 4.740 -0.002 0.000 0.191 256 N C 1.763 177.199 175.510 -0.125 0.000 1.031 256 N CA 2.266 55.238 53.050 -0.130 0.000 0.852 256 N CB -0.945 37.493 38.487 -0.082 0.000 1.018 256 N HN 0.369 nan 8.380 nan 0.000 0.423 257 T N 1.098 115.593 114.554 -0.098 0.000 2.674 257 T HA -0.074 4.275 4.350 -0.002 0.000 0.265 257 T C 2.047 176.708 174.700 -0.064 0.000 1.039 257 T CA 1.553 63.614 62.100 -0.065 0.000 1.150 257 T CB -0.597 68.251 68.868 -0.033 0.000 0.864 257 T HN 0.334 nan 8.240 nan 0.000 0.427 258 A N 1.680 124.455 122.820 -0.074 0.000 1.917 258 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 258 A C 2.347 179.868 177.584 -0.104 0.000 1.182 258 A CA 2.136 54.180 52.037 0.012 0.000 0.633 258 A CB -0.657 18.355 19.000 0.020 0.000 0.819 258 A HN 0.463 nan 8.150 nan 0.000 0.448 259 R N -0.036 120.291 120.500 -0.288 0.000 2.075 259 R HA -0.088 4.251 4.340 -0.002 0.000 0.226 259 R C 2.412 178.477 176.300 -0.392 0.000 1.114 259 R CA 1.719 57.442 56.100 -0.627 0.000 0.972 259 R CB -0.275 29.744 30.300 -0.468 0.000 0.869 259 R HN 0.628 nan 8.270 nan 0.000 0.437 260 S N -1.063 114.505 115.700 -0.219 0.000 2.481 260 S HA -0.048 4.421 4.470 -0.002 0.000 0.231 260 S C 1.564 176.099 174.600 -0.108 0.000 0.996 260 S CA 1.248 59.359 58.200 -0.148 0.000 0.942 260 S CB 0.006 63.145 63.200 -0.101 0.000 0.768 260 S HN 0.310 nan 8.310 nan 0.000 0.520 261 T N 2.485 116.990 114.554 -0.082 0.000 2.851 261 T HA 0.218 4.567 4.350 -0.002 0.000 0.262 261 T C 2.272 176.936 174.700 -0.060 0.000 1.043 261 T CA 1.041 63.136 62.100 -0.008 0.000 1.140 261 T CB -0.760 68.175 68.868 0.112 0.000 0.872 261 T HN 0.595 nan 8.240 nan 0.000 0.446 262 A N 1.559 124.296 122.820 -0.138 0.000 1.948 262 A HA -0.122 4.197 4.320 -0.002 0.000 0.220 262 A C 2.557 180.046 177.584 -0.159 0.000 1.177 262 A CA 1.763 53.698 52.037 -0.170 0.000 0.636 262 A CB -1.225 17.542 19.000 -0.389 0.000 0.815 262 A HN 0.374 nan 8.150 nan 0.000 0.449 263 V N 0.137 119.949 119.914 -0.171 0.000 2.287 263 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 263 V C 2.433 178.467 176.094 -0.099 0.000 1.053 263 V CA 2.394 64.617 62.300 -0.129 0.000 1.027 263 V CB -0.802 30.949 31.823 -0.120 0.000 0.646 263 V HN 0.524 nan 8.190 nan 0.000 0.447 264 K N -0.433 119.914 120.400 -0.089 0.000 2.057 264 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 264 K C 2.160 178.703 176.600 -0.095 0.000 1.050 264 K CA 1.260 57.503 56.287 -0.074 0.000 0.935 264 K CB -0.401 32.070 32.500 -0.048 0.000 0.715 264 K HN 0.284 nan 8.250 nan 0.000 0.439 265 L N 1.533 122.673 121.223 -0.139 0.000 2.093 265 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 265 L C 2.017 178.804 176.870 -0.138 0.000 1.085 265 L CA 1.311 56.027 54.840 -0.208 0.000 0.755 265 L CB -0.281 41.556 42.059 -0.372 0.000 0.904 265 L HN 0.101 nan 8.230 nan 0.000 0.435 266 L N -0.919 120.240 121.223 -0.108 0.000 2.046 266 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 266 L C 2.483 179.308 176.870 -0.074 0.000 1.077 266 L CA 1.414 56.206 54.840 -0.080 0.000 0.747 266 L CB -0.355 41.663 42.059 -0.070 0.000 0.896 266 L HN 0.279 nan 8.230 nan 0.000 0.432 267 E N -0.434 119.722 120.200 -0.074 0.000 2.118 267 E HA -0.269 4.080 4.350 -0.002 0.000 0.195 267 E C 2.124 178.683 176.600 -0.069 0.000 0.992 267 E CA 1.280 57.639 56.400 -0.068 0.000 0.804 267 E CB 0.057 29.719 29.700 -0.064 0.000 0.741 267 E HN 0.377 nan 8.360 nan 0.000 0.458 268 E N 0.017 120.180 120.200 -0.062 0.000 2.072 268 E HA -0.173 4.176 4.350 -0.002 0.000 0.190 268 E C 2.079 178.699 176.600 0.033 0.000 0.982 268 E CA 0.503 56.879 56.400 -0.040 0.000 0.803 268 E CB 0.028 29.717 29.700 -0.019 0.000 0.755 268 E HN 0.124 nan 8.360 nan 0.000 0.453 269 L N 1.685 122.917 121.223 0.016 0.000 2.042 269 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 269 L C 1.949 178.811 176.870 -0.014 0.000 1.076 269 L CA 1.898 56.754 54.840 0.027 0.000 0.749 269 L CB -0.232 41.800 42.059 -0.046 0.000 0.893 269 L HN -0.067 nan 8.230 nan 0.000 0.432 270 K N -0.566 119.793 120.400 -0.068 0.000 2.097 270 K HA -0.170 4.149 4.320 -0.002 0.000 0.206 270 K C 2.141 178.687 176.600 -0.090 0.000 1.049 270 K CA 1.563 57.787 56.287 -0.105 0.000 0.933 270 K CB -0.118 32.323 32.500 -0.098 0.000 0.717 270 K HN 0.329 nan 8.250 nan 0.000 0.442 271 K N -0.155 120.185 120.400 -0.101 0.000 2.063 271 K HA -0.184 4.135 4.320 -0.002 0.000 0.208 271 K C 1.985 178.487 176.600 -0.164 0.000 1.048 271 K CA 1.694 57.891 56.287 -0.150 0.000 0.928 271 K CB -0.208 32.165 32.500 -0.212 0.000 0.713 271 K HN 0.306 nan 8.250 nan 0.000 0.442 272 H N 0.221 119.254 119.070 -0.062 0.000 2.387 272 H HA -0.029 4.526 4.556 -0.002 0.000 0.299 272 H C 1.645 176.940 175.328 -0.055 0.000 1.090 272 H CA 1.136 57.153 56.048 -0.051 0.000 1.332 272 H CB 0.092 29.823 29.762 -0.051 0.000 1.386 272 H HN 0.047 nan 8.280 nan 0.000 0.516 273 L N -0.391 120.847 121.223 0.025 0.000 2.591 273 L HA 0.176 4.515 4.340 -0.002 0.000 0.228 273 L C 0.652 177.493 176.870 -0.047 0.000 1.133 273 L CA 0.248 55.063 54.840 -0.042 0.000 0.880 273 L CB -0.089 41.858 42.059 -0.187 0.000 1.033 273 L HN 0.422 nan 8.230 nan 0.000 0.450 274 G N 1.745 110.519 108.800 -0.042 0.000 2.502 274 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.273 274 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.273 274 G C -0.005 174.869 174.900 -0.044 0.000 1.021 274 G CA 0.135 45.213 45.100 -0.035 0.000 1.333 274 G HN 0.303 nan 8.290 nan 0.000 0.508 275 I N 0.000 120.536 120.570 -0.057 0.000 2.984 275 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 275 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 275 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494