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 3iup_1_B DATA FIRST_RESID 2 DATA SEQUENCE HSALQLRSRI KSSGELELSL DSIDTPHPGP DEVLIRIEAS PLNPSDLGLL DATA SEQUENCE FGAADXSTAK ASGTAERPIV TARVPEGAXR SXAGRLDASX PVGNEGAGVV DATA SEQUENCE VEAGSSPAAQ ALXGKTVAAI GGAXYSQYRC IPADQCLVLP EGATPADGAS DATA SEQUENCE SFVNPLTALG XVETXRLEGH SALVHTAAAS NLGQXLNQIC LKDGIKLVNI DATA SEQUENCE VRKQEQADLL KAQGAVHVCN AASPTFXQDL TEALVSTGAT IAFDATGGGK DATA SEQUENCE LGGQILTCXE AALNKSAREY SRYGSTTHKQ VYLYGGLDTS PTEFNRNFGX DATA SEQUENCE AWGXGGWLLF PFLQKIGRER ANALKQRVVA ELKTTFASHY SKEISLAEVL DATA SEQUENCE DLDXIAVYNK RATGEKYLIN PNKGL 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.277 175.328 -0.084 0.000 0.993 2 H CA 0.000 56.000 56.048 -0.079 0.000 1.023 2 H CB 0.000 29.689 29.762 -0.122 0.000 1.292 3 S N 0.096 115.766 115.700 -0.049 0.000 2.634 3 S HA 1.039 5.510 4.470 0.002 0.000 0.296 3 S C 0.032 174.637 174.600 0.008 0.000 1.104 3 S CA -0.023 58.161 58.200 -0.026 0.000 0.920 3 S CB 1.796 64.991 63.200 -0.009 0.000 1.111 3 S HN 2.517 nan 8.310 nan 0.000 0.493 4 A N 0.596 123.443 122.820 0.045 0.000 2.568 4 A HA 0.768 5.089 4.320 0.002 0.000 0.291 4 A C -1.526 176.106 177.584 0.080 0.000 1.159 4 A CA -1.018 51.081 52.037 0.103 0.000 0.679 4 A CB 0.513 19.672 19.000 0.263 0.000 1.285 4 A HN 0.835 nan 8.150 nan 0.000 0.428 5 L N 0.413 121.681 121.223 0.075 0.000 2.360 5 L HA 0.733 5.074 4.340 0.002 0.000 0.271 5 L C 0.082 176.979 176.870 0.045 0.000 1.057 5 L CA -0.412 54.457 54.840 0.047 0.000 0.803 5 L CB 1.524 43.604 42.059 0.034 0.000 1.207 5 L HN 0.854 nan 8.230 nan 0.000 0.445 6 Q N 2.075 121.898 119.800 0.039 0.000 2.320 6 Q HA 0.417 4.758 4.340 0.002 0.000 0.272 6 Q C -1.700 174.326 176.000 0.043 0.000 1.023 6 Q CA -0.745 55.083 55.803 0.041 0.000 0.855 6 Q CB 2.719 31.477 28.738 0.032 0.000 1.367 6 Q HN 0.641 nan 8.270 nan 0.000 0.406 7 L N 3.036 124.297 121.223 0.063 0.000 2.426 7 L HA 0.475 4.816 4.340 0.002 0.000 0.271 7 L C -0.901 175.995 176.870 0.043 0.000 1.169 7 L CA -0.123 54.757 54.840 0.066 0.000 0.836 7 L CB 0.415 42.543 42.059 0.116 0.000 1.112 7 L HN 0.640 nan 8.230 nan 0.000 0.465 8 R N 2.749 123.270 120.500 0.034 0.000 2.744 8 R HA 0.406 4.747 4.340 0.002 0.000 0.279 8 R C -1.372 174.940 176.300 0.020 0.000 0.977 8 R CA -0.696 55.414 56.100 0.017 0.000 0.906 8 R CB 1.882 32.190 30.300 0.014 0.000 1.197 8 R HN 0.622 nan 8.270 nan 0.000 0.463 9 S N 2.010 117.714 115.700 0.007 0.000 2.596 9 S HA 0.538 5.009 4.470 0.002 0.000 0.318 9 S C -0.835 173.773 174.600 0.013 0.000 1.097 9 S CA -0.738 57.469 58.200 0.012 0.000 1.080 9 S CB 0.568 63.762 63.200 -0.010 0.000 0.991 9 S HN 0.441 nan 8.310 nan 0.000 0.471 10 R N 4.307 124.822 120.500 0.024 0.000 2.337 10 R HA 0.499 4.840 4.340 0.002 0.000 0.319 10 R C -0.877 175.439 176.300 0.027 0.000 0.954 10 R CA -0.402 55.710 56.100 0.020 0.000 0.840 10 R CB 1.390 31.702 30.300 0.019 0.000 1.164 10 R HN 0.597 nan 8.270 nan 0.000 0.472 11 I N 3.985 124.569 120.570 0.024 0.000 2.304 11 I HA 0.220 4.391 4.170 0.002 0.000 0.291 11 I C 0.103 176.232 176.117 0.019 0.000 1.018 11 I CA -0.460 60.856 61.300 0.027 0.000 1.260 11 I CB 1.155 39.172 38.000 0.029 0.000 1.390 11 I HN 0.333 nan 8.210 nan 0.000 0.475 12 K N 3.710 124.122 120.400 0.020 0.000 2.098 12 K HA 0.331 4.652 4.320 0.002 0.000 0.261 12 K C 0.926 177.534 176.600 0.014 0.000 0.987 12 K CA -0.565 55.731 56.287 0.015 0.000 0.916 12 K CB 1.373 33.882 32.500 0.015 0.000 1.039 12 K HN 0.418 nan 8.250 nan 0.000 0.455 13 S N 0.571 116.277 115.700 0.011 0.000 2.442 13 S HA -0.152 4.319 4.470 0.002 0.000 0.236 13 S C 1.825 176.431 174.600 0.010 0.000 1.007 13 S CA 1.608 59.814 58.200 0.010 0.000 0.965 13 S CB -0.260 62.945 63.200 0.008 0.000 0.773 13 S HN 0.785 nan 8.310 nan 0.000 0.504 14 S N 0.717 116.423 115.700 0.010 0.000 2.469 14 S HA 0.102 4.573 4.470 0.002 0.000 0.238 14 S C 1.620 176.227 174.600 0.011 0.000 0.998 14 S CA 1.134 59.340 58.200 0.010 0.000 0.957 14 S CB -0.518 62.688 63.200 0.010 0.000 0.764 14 S HN 0.824 nan 8.310 nan 0.000 0.514 15 G N 0.403 109.211 108.800 0.013 0.000 2.175 15 G HA2 -0.261 3.700 3.960 0.002 0.000 0.244 15 G HA3 -0.261 3.700 3.960 0.002 0.000 0.244 15 G C -0.216 174.695 174.900 0.018 0.000 0.982 15 G CA 0.198 45.307 45.100 0.015 0.000 0.641 15 G HN 0.756 nan 8.290 nan 0.000 0.527 16 E N 0.100 120.311 120.200 0.019 0.000 2.249 16 E HA 0.586 4.937 4.350 0.002 0.000 0.280 16 E C -0.203 176.415 176.600 0.031 0.000 1.016 16 E CA -0.967 55.446 56.400 0.023 0.000 0.830 16 E CB 0.858 30.570 29.700 0.020 0.000 1.081 16 E HN 0.317 nan 8.360 nan 0.000 0.395 17 L N 3.904 125.152 121.223 0.041 0.000 2.292 17 L HA 0.354 4.695 4.340 0.002 0.000 0.284 17 L C -0.777 176.126 176.870 0.056 0.000 1.065 17 L CA 0.068 54.942 54.840 0.057 0.000 0.806 17 L CB 1.342 43.453 42.059 0.086 0.000 1.175 17 L HN 0.628 nan 8.230 nan 0.000 0.431 18 E N 5.278 125.510 120.200 0.053 0.000 2.191 18 E HA 0.465 4.816 4.350 0.002 0.000 0.263 18 E C -1.769 174.867 176.600 0.059 0.000 0.881 18 E CA -0.615 55.816 56.400 0.052 0.000 0.757 18 E CB 1.148 30.870 29.700 0.037 0.000 1.147 18 E HN 0.721 nan 8.360 nan 0.000 0.414 19 L N 3.628 124.896 121.223 0.075 0.000 2.307 19 L HA 0.566 4.907 4.340 0.002 0.000 0.284 19 L C -0.307 176.602 176.870 0.064 0.000 1.023 19 L CA -0.531 54.356 54.840 0.078 0.000 0.810 19 L CB 1.656 43.787 42.059 0.120 0.000 1.231 19 L HN 0.628 nan 8.230 nan 0.000 0.423 20 S N 2.802 118.534 115.700 0.053 0.000 2.596 20 S HA 0.641 5.112 4.470 0.002 0.000 0.270 20 S C -1.058 173.567 174.600 0.041 0.000 1.155 20 S CA -1.017 57.209 58.200 0.044 0.000 0.827 20 S CB 1.521 64.742 63.200 0.035 0.000 1.130 20 S HN 0.425 nan 8.310 nan 0.000 0.467 21 L N 2.037 123.282 121.223 0.036 0.000 2.255 21 L HA 0.506 4.847 4.340 0.002 0.000 0.289 21 L C -0.844 176.043 176.870 0.028 0.000 1.046 21 L CA -0.605 54.255 54.840 0.033 0.000 0.816 21 L CB 0.648 42.725 42.059 0.030 0.000 1.197 21 L HN 0.644 nan 8.230 nan 0.000 0.427 22 D N 1.251 121.667 120.400 0.027 0.000 2.225 22 D HA 0.168 4.809 4.640 0.002 0.000 0.249 22 D C -0.004 176.309 176.300 0.023 0.000 1.052 22 D CA -0.009 54.004 54.000 0.022 0.000 0.909 22 D CB 1.829 42.639 40.800 0.018 0.000 1.186 22 D HN 0.276 nan 8.370 nan 0.000 0.431 23 S N 1.783 117.494 115.700 0.019 0.000 2.465 23 S HA 0.399 4.870 4.470 0.002 0.000 0.279 23 S C -0.666 173.943 174.600 0.014 0.000 1.201 23 S CA -0.710 57.502 58.200 0.019 0.000 1.053 23 S CB -0.132 63.077 63.200 0.016 0.000 0.953 23 S HN 0.223 nan 8.310 nan 0.000 0.488 24 I N 4.160 124.740 120.570 0.017 0.000 2.498 24 I HA 0.355 4.526 4.170 0.002 0.000 0.290 24 I C -0.270 175.846 176.117 -0.001 0.000 1.032 24 I CA -0.940 60.366 61.300 0.009 0.000 1.073 24 I CB 1.769 39.778 38.000 0.015 0.000 1.251 24 I HN 0.549 nan 8.210 nan 0.000 0.426 25 D N 4.113 124.505 120.400 -0.014 0.000 2.443 25 D HA 0.104 4.745 4.640 0.002 0.000 0.239 25 D C 0.185 176.450 176.300 -0.059 0.000 1.136 25 D CA 0.494 54.472 54.000 -0.037 0.000 0.879 25 D CB 0.759 41.540 40.800 -0.033 0.000 1.195 25 D HN 0.367 nan 8.370 nan 0.000 0.443 26 T N 3.829 118.316 114.554 -0.111 0.000 2.728 26 T HA 0.371 4.722 4.350 0.002 0.000 0.296 26 T C -2.059 172.504 174.700 -0.228 0.000 0.940 26 T CA -1.262 60.743 62.100 -0.159 0.000 1.013 26 T CB 1.000 69.712 68.868 -0.260 0.000 0.912 26 T HN 0.150 nan 8.240 nan 0.000 0.484 27 P HA 0.166 nan 4.420 nan 0.000 0.272 27 P C -0.229 176.919 177.300 -0.252 0.000 1.230 27 P CA -0.467 62.543 63.100 -0.150 0.000 0.788 27 P CB 0.475 32.142 31.700 -0.055 0.000 0.949 28 H N 1.584 120.635 119.070 -0.032 0.000 2.548 28 H HA 0.216 4.773 4.556 0.002 0.000 0.331 28 H C -1.799 173.518 175.328 -0.018 0.000 1.093 28 H CA -1.447 54.583 56.048 -0.030 0.000 1.367 28 H CB 0.163 29.908 29.762 -0.028 0.000 1.455 28 H HN 0.354 nan 8.280 nan 0.000 0.519 29 P HA 0.068 nan 4.420 nan 0.000 0.276 29 P C 0.597 177.928 177.300 0.052 0.000 1.230 29 P CA -0.329 62.804 63.100 0.055 0.000 0.776 29 P CB 0.820 32.546 31.700 0.043 0.000 0.888 30 G N 3.673 112.493 108.800 0.034 0.000 2.684 30 G HA2 0.143 4.104 3.960 0.002 0.000 0.255 30 G HA3 0.143 4.104 3.960 0.002 0.000 0.255 30 G C -1.515 173.395 174.900 0.017 0.000 1.219 30 G CA -1.076 44.037 45.100 0.022 0.000 0.901 30 G HN 0.279 nan 8.290 nan 0.000 0.548 31 P HA -0.108 nan 4.420 nan 0.000 0.218 31 P C 0.858 178.163 177.300 0.009 0.000 1.154 31 P CA 1.370 64.475 63.100 0.008 0.000 0.872 31 P CB 0.220 31.923 31.700 0.004 0.000 0.790 32 D N -1.202 119.203 120.400 0.009 0.000 2.342 32 D HA 0.091 4.732 4.640 0.002 0.000 0.221 32 D C 0.412 176.718 176.300 0.011 0.000 1.101 32 D CA 0.357 54.362 54.000 0.008 0.000 0.837 32 D CB 0.200 41.003 40.800 0.005 0.000 0.938 32 D HN 0.355 nan 8.370 nan 0.000 0.508 33 E N -0.020 120.189 120.200 0.014 0.000 2.281 33 E HA 0.526 4.877 4.350 0.002 0.000 0.262 33 E C -0.415 176.198 176.600 0.023 0.000 0.933 33 E CA -1.078 55.332 56.400 0.016 0.000 0.809 33 E CB 2.888 32.597 29.700 0.016 0.000 1.242 33 E HN -0.131 nan 8.360 nan 0.000 0.418 34 V N -0.862 119.068 119.914 0.025 0.000 3.001 34 V HA 0.614 4.735 4.120 0.002 0.000 0.314 34 V C -1.160 174.957 176.094 0.038 0.000 1.099 34 V CA -1.135 61.185 62.300 0.033 0.000 0.989 34 V CB 1.635 33.479 31.823 0.035 0.000 1.040 34 V HN 0.485 nan 8.190 nan 0.000 0.434 35 L N 3.279 124.531 121.223 0.048 0.000 2.287 35 L HA 0.686 5.027 4.340 0.002 0.000 0.287 35 L C -0.590 176.341 176.870 0.102 0.000 1.022 35 L CA -0.148 54.732 54.840 0.067 0.000 0.814 35 L CB 0.857 42.941 42.059 0.043 0.000 1.217 35 L HN 0.680 nan 8.230 nan 0.000 0.420 36 I N 4.950 125.589 120.570 0.114 0.000 2.378 36 I HA 0.435 4.606 4.170 0.002 0.000 0.291 36 I C 0.068 176.248 176.117 0.105 0.000 0.992 36 I CA -0.713 60.643 61.300 0.094 0.000 1.154 36 I CB 1.502 39.532 38.000 0.050 0.000 1.315 36 I HN 0.555 nan 8.210 nan 0.000 0.448 37 R N 7.219 127.758 120.500 0.064 0.000 2.248 37 R HA 0.414 4.755 4.340 0.002 0.000 0.337 37 R C -0.730 175.477 176.300 -0.156 0.000 1.085 37 R CA -0.429 55.567 56.100 -0.173 0.000 0.934 37 R CB 0.284 30.529 30.300 -0.093 0.000 1.034 37 R HN 0.591 nan 8.270 nan 0.000 0.465 38 I N 4.720 125.172 120.570 -0.196 0.000 2.471 38 I HA 0.007 4.178 4.170 0.002 0.000 0.286 38 I C 0.826 176.875 176.117 -0.113 0.000 1.079 38 I CA 0.468 61.705 61.300 -0.104 0.000 1.398 38 I CB 1.313 39.273 38.000 -0.067 0.000 1.403 38 I HN 0.704 nan 8.210 nan 0.000 0.530 39 E N 4.961 125.118 120.200 -0.072 0.000 2.562 39 E HA 0.404 4.755 4.350 0.002 0.000 0.214 39 E C -0.197 176.361 176.600 -0.071 0.000 0.979 39 E CA -0.197 56.159 56.400 -0.073 0.000 1.002 39 E CB 1.046 30.712 29.700 -0.057 0.000 1.048 39 E HN 0.685 nan 8.360 nan 0.000 0.488 40 A N 1.029 123.815 122.820 -0.057 0.000 2.512 40 A HA 0.542 4.863 4.320 0.002 0.000 0.294 40 A C -1.106 176.457 177.584 -0.034 0.000 1.054 40 A CA -0.511 51.480 52.037 -0.076 0.000 0.756 40 A CB 1.851 20.810 19.000 -0.068 0.000 1.293 40 A HN -0.056 nan 8.150 nan 0.000 0.395 41 S N 3.666 119.336 115.700 -0.051 0.000 2.649 41 S HA 0.776 5.247 4.470 0.002 0.000 0.274 41 S C -3.246 171.369 174.600 0.024 0.000 1.176 41 S CA -0.984 57.253 58.200 0.062 0.000 0.988 41 S CB 1.892 65.213 63.200 0.201 0.000 1.071 41 S HN 0.535 nan 8.310 nan 0.000 0.478 42 P HA 0.327 nan 4.420 nan 0.000 0.277 42 P C -0.898 176.493 177.300 0.151 0.000 1.240 42 P CA -0.569 62.579 63.100 0.080 0.000 0.798 42 P CB 0.630 32.458 31.700 0.214 0.000 0.979 43 L N 3.043 124.306 121.223 0.067 0.000 2.315 43 L HA 0.249 4.590 4.340 0.002 0.000 0.278 43 L C 0.660 177.609 176.870 0.132 0.000 1.088 43 L CA -0.310 54.566 54.840 0.061 0.000 0.899 43 L CB -0.530 41.407 42.059 -0.203 0.000 1.277 43 L HN 0.250 nan 8.230 nan 0.000 0.431 44 N N 3.336 122.136 118.700 0.165 0.000 2.476 44 N HA 0.295 5.036 4.740 0.002 0.000 0.275 44 N C -1.669 173.923 175.510 0.136 0.000 1.190 44 N CA -1.884 51.259 53.050 0.156 0.000 0.977 44 N CB 0.924 39.507 38.487 0.159 0.000 1.200 44 N HN 0.053 nan 8.380 nan 0.000 0.515 45 P HA -0.164 nan 4.420 nan 0.000 0.216 45 P C 1.171 178.530 177.300 0.099 0.000 1.150 45 P CA 1.686 64.855 63.100 0.114 0.000 0.843 45 P CB 0.153 31.908 31.700 0.092 0.000 0.787 46 S N -1.148 114.609 115.700 0.095 0.000 2.382 46 S HA -0.169 4.302 4.470 0.002 0.000 0.228 46 S C 1.668 176.291 174.600 0.039 0.000 1.027 46 S CA 1.361 59.604 58.200 0.073 0.000 0.991 46 S CB -1.232 62.019 63.200 0.086 0.000 0.823 46 S HN 0.132 nan 8.310 nan 0.000 0.469 47 D N 2.042 122.468 120.400 0.044 0.000 2.144 47 D HA 0.029 4.670 4.640 0.002 0.000 0.200 47 D C 2.036 178.335 176.300 -0.001 0.000 0.978 47 D CA 0.918 54.922 54.000 0.006 0.000 0.833 47 D CB -0.322 40.527 40.800 0.081 0.000 0.961 47 D HN 0.389 nan 8.370 nan 0.000 0.470 48 L N 0.881 122.133 121.223 0.050 0.000 2.083 48 L HA -0.067 4.274 4.340 0.002 0.000 0.209 48 L C 2.678 179.577 176.870 0.047 0.000 1.083 48 L CA 1.250 56.119 54.840 0.048 0.000 0.752 48 L CB -0.815 41.382 42.059 0.231 0.000 0.899 48 L HN 0.061 nan 8.230 nan 0.000 0.433 49 G N 0.438 109.278 108.800 0.068 0.000 2.446 49 G HA2 -0.298 3.663 3.960 0.002 0.000 0.217 49 G HA3 -0.298 3.663 3.960 0.002 0.000 0.217 49 G C 1.569 176.484 174.900 0.025 0.000 1.168 49 G CA 0.910 46.050 45.100 0.067 0.000 0.771 49 G HN 0.222 nan 8.290 nan 0.000 0.551 50 L N -0.169 121.040 121.223 -0.023 0.000 2.109 50 L HA 0.223 4.564 4.340 0.002 0.000 0.207 50 L C 2.502 179.319 176.870 -0.087 0.000 1.086 50 L CA 1.135 55.946 54.840 -0.048 0.000 0.760 50 L CB -0.540 41.475 42.059 -0.074 0.000 0.910 50 L HN 0.179 nan 8.230 nan 0.000 0.437 51 L N -1.025 120.085 121.223 -0.188 0.000 1.989 51 L HA -0.194 4.147 4.340 0.002 0.000 0.211 51 L C 1.834 178.508 176.870 -0.327 0.000 1.071 51 L CA 2.113 56.739 54.840 -0.357 0.000 0.749 51 L CB -0.628 41.019 42.059 -0.686 0.000 0.890 51 L HN 0.257 nan 8.230 nan 0.000 0.431 52 F N -0.758 119.236 119.950 0.073 0.000 2.731 52 F HA 0.451 4.979 4.527 0.002 0.000 0.298 52 F C 1.829 177.650 175.800 0.034 0.000 1.106 52 F CA 0.069 58.099 58.000 0.051 0.000 1.329 52 F CB -1.151 37.876 39.000 0.045 0.000 1.100 52 F HN 0.204 nan 8.300 nan 0.000 0.592 53 G N 1.370 110.260 108.800 0.151 0.000 2.627 53 G HA2 -0.291 3.670 3.960 0.002 0.000 0.312 53 G HA3 -0.291 3.670 3.960 0.002 0.000 0.312 53 G C 1.082 176.053 174.900 0.118 0.000 1.299 53 G CA 0.467 45.629 45.100 0.103 0.000 0.989 53 G HN 0.689 nan 8.290 nan 0.000 0.547 54 A N 0.277 123.146 122.820 0.082 0.000 2.462 54 A HA 0.742 5.063 4.320 0.002 0.000 0.261 54 A C 1.345 178.962 177.584 0.055 0.000 1.323 54 A CA 1.487 53.562 52.037 0.064 0.000 0.913 54 A CB -0.774 18.253 19.000 0.045 0.000 1.028 54 A HN 2.338 nan 8.150 nan 0.000 0.511 55 A N 0.374 123.240 122.820 0.076 0.000 2.531 55 A HA 0.347 4.668 4.320 0.002 0.000 0.236 55 A C 0.442 178.029 177.584 0.005 0.000 1.062 55 A CA 0.017 52.083 52.037 0.047 0.000 0.760 55 A CB 0.068 19.111 19.000 0.072 0.000 0.995 55 A HN 0.484 nan 8.150 nan 0.000 0.501 59 T N 0.905 115.425 114.554 -0.056 0.000 3.107 59 T HA 0.657 5.008 4.350 0.002 0.000 0.249 59 T C 0.766 175.445 174.700 -0.036 0.000 1.096 59 T CA 0.459 62.537 62.100 -0.038 0.000 1.012 59 T CB 0.042 68.894 68.868 -0.025 0.000 0.977 59 T HN 0.945 nan 8.240 nan 0.000 0.527 60 A N 1.568 124.355 122.820 -0.053 0.000 2.462 60 A HA 0.541 4.862 4.320 0.002 0.000 0.243 60 A C 0.174 177.740 177.584 -0.029 0.000 1.076 60 A CA -0.257 51.754 52.037 -0.043 0.000 0.773 60 A CB 0.261 19.216 19.000 -0.075 0.000 1.010 60 A HN 0.552 nan 8.150 nan 0.000 0.493 61 K N 0.644 121.037 120.400 -0.012 0.000 2.464 61 K HA 0.608 4.929 4.320 0.002 0.000 0.253 61 K C -0.760 175.844 176.600 0.006 0.000 0.933 61 K CA -0.557 55.727 56.287 -0.005 0.000 0.801 61 K CB 2.507 35.006 32.500 -0.001 0.000 1.271 61 K HN 0.801 nan 8.250 nan 0.000 0.430 62 A N 1.520 124.343 122.820 0.006 0.000 2.301 62 A HA 0.658 4.979 4.320 0.002 0.000 0.312 62 A C -0.135 177.458 177.584 0.015 0.000 1.182 62 A CA -0.257 51.789 52.037 0.015 0.000 0.826 62 A CB 0.547 19.555 19.000 0.014 0.000 1.134 62 A HN 0.774 nan 8.150 nan 0.000 0.501 63 S N 1.078 116.790 115.700 0.019 0.000 2.998 63 S HA 0.945 5.416 4.470 0.002 0.000 0.323 63 S C 0.528 175.141 174.600 0.020 0.000 1.141 63 S CA -0.063 58.148 58.200 0.017 0.000 0.873 63 S CB 0.401 63.611 63.200 0.016 0.000 1.315 63 S HN 2.653 nan 8.310 nan 0.000 0.637 64 G N 0.398 109.209 108.800 0.018 0.000 2.645 64 G HA2 0.136 4.097 3.960 0.002 0.000 0.239 64 G HA3 0.136 4.097 3.960 0.002 0.000 0.239 64 G C -0.060 174.851 174.900 0.018 0.000 1.331 64 G CA 0.198 45.310 45.100 0.019 0.000 0.890 64 G HN 2.038 nan 8.290 nan 0.000 0.572 65 T N -3.074 111.491 114.554 0.018 0.000 2.949 65 T HA 0.827 5.178 4.350 0.002 0.000 0.287 65 T C 1.662 176.374 174.700 0.019 0.000 1.034 65 T CA 0.603 62.712 62.100 0.017 0.000 1.018 65 T CB 1.618 70.495 68.868 0.015 0.000 1.135 65 T HN 2.239 nan 8.240 nan 0.000 0.532 66 A N 0.349 123.179 122.820 0.017 0.000 1.908 66 A HA -0.076 4.245 4.320 0.002 0.000 0.218 66 A C 2.101 179.697 177.584 0.019 0.000 1.181 66 A CA 1.755 53.803 52.037 0.019 0.000 0.627 66 A CB -1.033 17.977 19.000 0.016 0.000 0.818 66 A HN 0.956 nan 8.150 nan 0.000 0.445 67 E N -1.223 118.987 120.200 0.017 0.000 2.216 67 E HA -0.027 4.324 4.350 0.002 0.000 0.192 67 E C 0.173 176.785 176.600 0.019 0.000 0.988 67 E CA 0.383 56.792 56.400 0.017 0.000 0.834 67 E CB 0.158 29.867 29.700 0.015 0.000 0.772 67 E HN 0.213 nan 8.360 nan 0.000 0.479 68 R N 1.097 121.610 120.500 0.020 0.000 2.681 68 R HA 0.254 4.595 4.340 0.002 0.000 0.277 68 R C -2.639 173.677 176.300 0.026 0.000 1.563 68 R CA -1.875 54.239 56.100 0.023 0.000 1.673 68 R CB 0.625 30.937 30.300 0.020 0.000 1.258 68 R HN 0.110 nan 8.270 nan 0.000 0.650 69 P HA 0.302 nan 4.420 nan 0.000 0.274 69 P C -0.108 177.215 177.300 0.039 0.000 1.237 69 P CA -0.223 62.898 63.100 0.035 0.000 0.793 69 P CB 1.388 33.112 31.700 0.041 0.000 0.977 70 I N 0.564 121.158 120.570 0.039 0.000 2.533 70 I HA 0.330 4.501 4.170 0.002 0.000 0.290 70 I C -0.542 175.603 176.117 0.046 0.000 1.056 70 I CA -1.103 60.222 61.300 0.042 0.000 1.057 70 I CB 2.503 40.523 38.000 0.033 0.000 1.240 70 I HN -0.023 nan 8.210 nan 0.000 0.423 71 V N 3.868 123.818 119.914 0.060 0.000 2.540 71 V HA 0.604 4.725 4.120 0.002 0.000 0.302 71 V C -0.029 176.100 176.094 0.060 0.000 1.035 71 V CA -0.459 61.878 62.300 0.062 0.000 0.873 71 V CB 2.078 33.956 31.823 0.092 0.000 0.992 71 V HN 0.867 nan 8.190 nan 0.000 0.428 72 T N 1.629 116.208 114.554 0.041 0.000 2.887 72 T HA 0.955 5.306 4.350 0.002 0.000 0.288 72 T C -0.499 174.217 174.700 0.026 0.000 1.021 72 T CA -0.316 61.807 62.100 0.037 0.000 1.000 72 T CB 2.209 71.093 68.868 0.026 0.000 1.034 72 T HN 1.298 nan 8.240 nan 0.000 0.467 73 A N 2.034 124.871 122.820 0.028 0.000 2.602 73 A HA 0.843 5.164 4.320 0.002 0.000 0.290 73 A C -1.033 176.561 177.584 0.017 0.000 1.114 73 A CA -1.238 50.806 52.037 0.012 0.000 0.683 73 A CB 1.435 20.437 19.000 0.003 0.000 1.281 73 A HN 0.873 nan 8.150 nan 0.000 0.416 74 R N 0.055 120.559 120.500 0.007 0.000 2.445 74 R HA 0.578 4.919 4.340 0.002 0.000 0.308 74 R C -1.222 175.085 176.300 0.011 0.000 0.961 74 R CA -0.642 55.463 56.100 0.009 0.000 0.862 74 R CB 1.991 32.293 30.300 0.003 0.000 1.144 74 R HN 0.448 nan 8.270 nan 0.000 0.447 75 V N 5.213 125.137 119.914 0.017 0.000 2.461 75 V HA 0.204 4.325 4.120 0.002 0.000 0.275 75 V C -1.878 174.224 176.094 0.013 0.000 1.047 75 V CA -1.734 60.577 62.300 0.019 0.000 0.955 75 V CB 1.056 32.895 31.823 0.026 0.000 0.988 75 V HN 0.651 nan 8.190 nan 0.000 0.471 76 P HA 0.080 nan 4.420 nan 0.000 0.269 76 P C 0.958 178.264 177.300 0.009 0.000 1.209 76 P CA -0.156 62.948 63.100 0.007 0.000 0.776 76 P CB 0.697 32.400 31.700 0.005 0.000 0.876 77 E N 1.944 122.148 120.200 0.007 0.000 2.097 77 E HA -0.217 4.134 4.350 0.002 0.000 0.196 77 E C 1.915 178.521 176.600 0.009 0.000 1.000 77 E CA 1.838 58.242 56.400 0.008 0.000 0.804 77 E CB -0.826 28.877 29.700 0.006 0.000 0.740 77 E HN 0.661 nan 8.360 nan 0.000 0.454 78 G N 0.659 109.464 108.800 0.008 0.000 2.479 78 G HA2 -0.084 3.877 3.960 0.002 0.000 0.220 78 G HA3 -0.084 3.877 3.960 0.002 0.000 0.220 78 G C 0.637 175.544 174.900 0.013 0.000 1.115 78 G CA 0.738 45.844 45.100 0.010 0.000 0.757 78 G HN 0.467 nan 8.290 nan 0.000 0.560 85 G N 0.900 109.703 108.800 0.005 0.000 2.598 85 G HA2 0.068 4.029 3.960 0.002 0.000 0.215 85 G HA3 0.068 4.029 3.960 0.002 0.000 0.215 85 G C 1.215 176.113 174.900 -0.003 0.000 1.131 85 G CA 1.182 46.282 45.100 0.000 0.000 0.785 85 G HN 0.746 nan 8.290 nan 0.000 0.539 86 R N -0.551 119.949 120.500 -0.000 0.000 2.508 86 R HA 0.381 4.722 4.340 0.002 0.000 0.300 86 R C 0.149 176.450 176.300 0.002 0.000 0.970 86 R CA -0.509 55.590 56.100 -0.002 0.000 1.102 86 R CB -0.255 30.043 30.300 -0.003 0.000 1.246 86 R HN 0.125 nan 8.270 nan 0.000 0.539 87 L N 3.287 124.513 121.223 0.004 0.000 2.540 87 L HA -0.022 4.319 4.340 0.002 0.000 0.276 87 L C -0.105 176.768 176.870 0.004 0.000 1.212 87 L CA 0.682 55.526 54.840 0.006 0.000 0.893 87 L CB 0.220 42.283 42.059 0.007 0.000 1.138 87 L HN 0.420 nan 8.230 nan 0.000 0.491 88 D N 0.468 120.871 120.400 0.006 0.000 3.076 88 D HA -0.169 4.472 4.640 0.002 0.000 0.218 88 D C 0.182 176.483 176.300 0.002 0.000 1.156 88 D CA 1.193 55.196 54.000 0.005 0.000 0.921 88 D CB -0.755 40.047 40.800 0.004 0.000 1.113 88 D HN 0.650 nan 8.370 nan 0.000 0.418 89 A N 0.155 122.975 122.820 0.000 0.000 2.292 89 A HA 0.590 4.911 4.320 0.002 0.000 0.319 89 A C 0.542 178.123 177.584 -0.004 0.000 1.206 89 A CA 0.040 52.074 52.037 -0.005 0.000 0.835 89 A CB 1.744 20.739 19.000 -0.009 0.000 1.164 89 A HN 0.080 nan 8.150 nan 0.000 0.505 93 V N -0.552 119.261 119.914 -0.169 0.000 3.007 93 V HA 0.930 5.051 4.120 0.002 0.000 0.311 93 V C -0.011 175.644 176.094 -0.731 0.000 1.120 93 V CA 0.113 62.220 62.300 -0.321 0.000 0.980 93 V CB 1.784 33.503 31.823 -0.174 0.000 1.033 93 V HN 1.281 nan 8.190 nan 0.000 0.429 94 G N 2.485 110.740 108.800 -0.908 0.000 3.353 94 G HA2 -0.123 3.838 3.960 0.002 0.000 0.682 94 G HA3 -0.123 3.838 3.960 0.002 0.000 0.682 94 G C -0.069 174.544 174.900 -0.479 0.000 1.192 94 G CA -0.243 44.124 45.100 -1.221 0.000 1.111 94 G HN 0.583 nan 8.290 nan 0.000 0.493 95 N N 0.567 119.102 118.700 -0.275 0.000 2.106 95 N HA -0.033 4.708 4.740 0.002 0.000 0.188 95 N C 1.107 176.555 175.510 -0.103 0.000 1.029 95 N CA 1.959 54.921 53.050 -0.147 0.000 0.848 95 N CB 0.156 38.616 38.487 -0.044 0.000 1.007 95 N HN 0.989 nan 8.380 nan 0.000 0.423 96 E N -1.459 118.721 120.200 -0.034 0.000 2.393 96 E HA 0.685 5.036 4.350 0.002 0.000 0.273 96 E C -0.556 176.094 176.600 0.082 0.000 0.918 96 E CA -1.140 55.279 56.400 0.031 0.000 0.773 96 E CB 2.580 32.371 29.700 0.151 0.000 1.275 96 E HN 0.041 nan 8.360 nan 0.000 0.451 97 G N -0.246 108.616 108.800 0.103 0.000 2.428 97 G HA2 0.638 4.599 3.960 0.002 0.000 0.304 97 G HA3 0.638 4.599 3.960 0.002 0.000 0.304 97 G C -1.811 173.152 174.900 0.104 0.000 1.303 97 G CA -0.350 44.811 45.100 0.101 0.000 0.825 97 G HN 0.845 nan 8.290 nan 0.000 0.484 98 A N -1.714 121.146 122.820 0.067 0.000 2.587 98 A HA 1.097 5.418 4.320 0.002 0.000 0.293 98 A C 0.114 177.712 177.584 0.023 0.000 1.087 98 A CA 0.421 52.493 52.037 0.059 0.000 0.692 98 A CB 1.683 20.719 19.000 0.061 0.000 1.291 98 A HN 2.537 nan 8.150 nan 0.000 0.407 99 G N -1.206 107.608 108.800 0.023 0.000 2.435 99 G HA2 0.565 4.526 3.960 0.002 0.000 0.296 99 G HA3 0.565 4.526 3.960 0.002 0.000 0.296 99 G C -1.824 173.086 174.900 0.017 0.000 1.240 99 G CA 0.117 45.220 45.100 0.004 0.000 0.872 99 G HN 1.335 nan 8.290 nan 0.000 0.480 100 V N 0.483 120.407 119.914 0.016 0.000 2.459 100 V HA 0.521 4.642 4.120 0.002 0.000 0.295 100 V C 0.230 176.352 176.094 0.048 0.000 1.029 100 V CA -0.710 61.607 62.300 0.030 0.000 0.874 100 V CB 1.551 33.390 31.823 0.027 0.000 0.985 100 V HN 0.611 nan 8.190 nan 0.000 0.438 101 V N 5.949 125.892 119.914 0.048 0.000 2.470 101 V HA 0.082 4.203 4.120 0.002 0.000 0.276 101 V C 1.017 177.148 176.094 0.062 0.000 1.040 101 V CA 0.581 62.914 62.300 0.056 0.000 1.008 101 V CB 1.228 33.078 31.823 0.045 0.000 0.990 101 V HN 0.856 nan 8.190 nan 0.000 0.477 102 V N 1.359 121.321 119.914 0.081 0.000 3.621 102 V HA 0.450 4.571 4.120 0.002 0.000 0.263 102 V C 0.498 176.626 176.094 0.058 0.000 1.272 102 V CA 0.379 62.727 62.300 0.079 0.000 1.080 102 V CB -0.085 31.814 31.823 0.126 0.000 0.816 102 V HN 0.814 nan 8.190 nan 0.000 0.451 103 E N 0.342 120.575 120.200 0.055 0.000 2.356 103 E HA 0.813 5.164 4.350 0.002 0.000 0.275 103 E C -1.098 175.529 176.600 0.044 0.000 0.904 103 E CA -0.343 56.086 56.400 0.048 0.000 0.757 103 E CB 2.465 32.198 29.700 0.054 0.000 1.232 103 E HN 0.458 nan 8.360 nan 0.000 0.442 104 A N 1.303 124.146 122.820 0.038 0.000 2.393 104 A HA 0.773 5.094 4.320 0.002 0.000 0.306 104 A C 0.000 177.601 177.584 0.028 0.000 1.050 104 A CA -0.339 51.717 52.037 0.032 0.000 0.724 104 A CB 1.558 20.574 19.000 0.026 0.000 1.248 104 A HN 0.599 nan 8.150 nan 0.000 0.424 105 G N 0.082 108.898 108.800 0.026 0.000 2.651 105 G HA2 0.396 4.357 3.960 0.002 0.000 0.260 105 G HA3 0.396 4.357 3.960 0.002 0.000 0.260 105 G C 1.158 176.066 174.900 0.013 0.000 1.216 105 G CA 0.400 45.512 45.100 0.020 0.000 0.913 105 G HN 1.552 nan 8.290 nan 0.000 0.535 106 S N -0.922 114.783 115.700 0.008 0.000 2.447 106 S HA -0.061 4.410 4.470 0.002 0.000 0.233 106 S C 1.598 176.201 174.600 0.005 0.000 1.006 106 S CA 0.805 59.007 58.200 0.004 0.000 0.957 106 S CB -0.590 62.610 63.200 -0.000 0.000 0.773 106 S HN 1.151 nan 8.310 nan 0.000 0.507 107 S N 2.399 118.103 115.700 0.006 0.000 2.573 107 S HA 0.260 4.731 4.470 0.002 0.000 0.277 107 S C -1.773 172.831 174.600 0.007 0.000 1.346 107 S CA -0.987 57.217 58.200 0.005 0.000 1.034 107 S CB 0.521 63.724 63.200 0.006 0.000 0.879 107 S HN 0.073 nan 8.310 nan 0.000 0.528 108 P HA -0.007 nan 4.420 nan 0.000 0.217 108 P C 1.613 178.918 177.300 0.008 0.000 1.150 108 P CA 1.717 64.820 63.100 0.006 0.000 0.832 108 P CB -0.274 31.429 31.700 0.005 0.000 0.787 109 A N 0.279 123.104 122.820 0.008 0.000 1.883 109 A HA -0.175 4.146 4.320 0.002 0.000 0.217 109 A C 2.348 179.941 177.584 0.014 0.000 1.186 109 A CA 2.432 54.476 52.037 0.011 0.000 0.624 109 A CB -1.611 17.395 19.000 0.010 0.000 0.822 109 A HN 0.215 nan 8.150 nan 0.000 0.444 110 A N -1.547 121.281 122.820 0.014 0.000 1.897 110 A HA -0.134 4.187 4.320 0.002 0.000 0.215 110 A C 2.108 179.703 177.584 0.018 0.000 1.181 110 A CA 1.504 53.551 52.037 0.017 0.000 0.620 110 A CB -0.481 18.529 19.000 0.017 0.000 0.821 110 A HN 0.485 nan 8.150 nan 0.000 0.443 111 Q N -0.395 119.414 119.800 0.014 0.000 2.181 111 Q HA -0.148 4.193 4.340 0.002 0.000 0.205 111 Q C 2.286 178.294 176.000 0.014 0.000 0.980 111 Q CA 1.526 57.337 55.803 0.014 0.000 0.862 111 Q CB -0.634 28.110 28.738 0.010 0.000 0.905 111 Q HN 0.668 nan 8.270 nan 0.000 0.429 112 A N 0.165 122.993 122.820 0.014 0.000 2.121 112 A HA -0.002 4.319 4.320 0.002 0.000 0.218 112 A C 1.344 178.938 177.584 0.016 0.000 1.154 112 A CA 0.461 52.506 52.037 0.013 0.000 0.679 112 A CB -0.197 18.810 19.000 0.012 0.000 0.795 112 A HN 0.200 nan 8.150 nan 0.000 0.458 116 K N 1.136 121.552 120.400 0.026 0.000 2.126 116 K HA 0.479 4.800 4.320 0.002 0.000 0.257 116 K C -0.415 176.201 176.600 0.027 0.000 1.007 116 K CA -0.062 56.239 56.287 0.025 0.000 0.928 116 K CB 1.049 33.563 32.500 0.024 0.000 1.013 116 K HN 0.015 nan 8.250 nan 0.000 0.473 117 T N 1.763 116.331 114.554 0.024 0.000 2.743 117 T HA 0.322 4.673 4.350 0.002 0.000 0.293 117 T C -0.061 174.657 174.700 0.031 0.000 0.945 117 T CA -0.674 61.441 62.100 0.026 0.000 1.030 117 T CB 0.493 69.373 68.868 0.020 0.000 0.912 117 T HN 0.440 nan 8.240 nan 0.000 0.483 118 V N 0.397 120.335 119.914 0.041 0.000 3.078 118 V HA 1.037 5.158 4.120 0.002 0.000 0.311 118 V C -0.610 175.533 176.094 0.082 0.000 1.138 118 V CA -1.476 60.859 62.300 0.058 0.000 1.007 118 V CB 1.693 33.554 31.823 0.062 0.000 1.045 118 V HN 0.959 nan 8.190 nan 0.000 0.432 119 A N 1.521 124.419 122.820 0.130 0.000 2.356 119 A HA 1.085 5.406 4.320 0.002 0.000 0.323 119 A C -0.062 177.727 177.584 0.342 0.000 1.119 119 A CA -0.263 51.912 52.037 0.230 0.000 0.790 119 A CB 1.597 20.736 19.000 0.232 0.000 1.273 119 A HN 2.600 nan 8.150 nan 0.000 0.452 120 A N 0.599 123.580 122.820 0.269 0.000 2.574 120 A HA 0.654 4.975 4.320 0.002 0.000 0.297 120 A C -0.892 176.508 177.584 -0.307 0.000 1.062 120 A CA -0.268 51.756 52.037 -0.022 0.000 0.686 120 A CB 0.931 19.918 19.000 -0.022 0.000 1.285 120 A HN 1.407 nan 8.150 nan 0.000 0.403 121 I N 2.498 122.638 120.570 -0.718 0.000 3.004 121 I HA 0.362 4.533 4.170 0.002 0.000 0.328 121 I C 1.057 177.015 176.117 -0.264 0.000 1.296 121 I CA -0.068 60.930 61.300 -0.503 0.000 1.005 121 I CB 0.139 37.770 38.000 -0.616 0.000 1.928 121 I HN 0.756 nan 8.210 nan 0.000 0.545 122 G N 2.345 111.030 108.800 -0.192 0.000 2.985 122 G HA2 0.343 4.304 3.960 0.002 0.000 0.209 122 G HA3 0.343 4.304 3.960 0.002 0.000 0.209 122 G C 0.885 175.699 174.900 -0.145 0.000 1.165 122 G CA 0.368 45.382 45.100 -0.144 0.000 0.776 122 G HN 0.757 nan 8.290 nan 0.000 0.541 123 G N -0.791 107.910 108.800 -0.165 0.000 2.916 123 G HA2 0.313 4.274 3.960 0.002 0.000 0.533 123 G HA3 0.313 4.274 3.960 0.002 0.000 0.533 123 G C 0.574 175.380 174.900 -0.156 0.000 1.516 123 G CA 0.377 45.371 45.100 -0.177 0.000 0.944 123 G HN 2.056 nan 8.290 nan 0.000 0.555 127 S N 0.225 115.979 115.700 0.090 0.000 2.537 127 S HA 0.323 4.794 4.470 0.002 0.000 0.270 127 S C 0.573 175.154 174.600 -0.033 0.000 1.142 127 S CA -0.936 57.283 58.200 0.032 0.000 0.870 127 S CB 2.545 65.761 63.200 0.026 0.000 1.112 127 S HN 0.422 nan 8.310 nan 0.000 0.466 128 Q N 0.099 119.864 119.800 -0.058 0.000 2.119 128 Q HA -0.020 4.321 4.340 0.002 0.000 0.201 128 Q C -0.698 174.994 176.000 -0.514 0.000 0.972 128 Q CA 1.419 57.072 55.803 -0.249 0.000 0.847 128 Q CB 0.060 28.688 28.738 -0.183 0.000 0.903 128 Q HN 0.641 nan 8.270 nan 0.000 0.433 129 Y N -0.966 119.330 120.300 -0.006 0.000 2.457 129 Y HA 0.455 5.006 4.550 0.002 0.000 0.343 129 Y C -0.356 175.533 175.900 -0.018 0.000 0.994 129 Y CA -1.056 57.036 58.100 -0.014 0.000 1.031 129 Y CB 1.564 40.008 38.460 -0.026 0.000 1.246 129 Y HN -0.225 nan 8.280 nan 0.000 0.449 130 R N 1.502 122.079 120.500 0.128 0.000 2.575 130 R HA 0.443 4.784 4.340 0.002 0.000 0.293 130 R C -1.480 174.853 176.300 0.054 0.000 0.983 130 R CA -0.690 55.447 56.100 0.062 0.000 0.887 130 R CB 1.982 32.295 30.300 0.021 0.000 1.184 130 R HN 0.816 nan 8.270 nan 0.000 0.445 131 C N 6.606 125.923 119.300 0.029 0.000 2.246 131 C HA 0.681 5.142 4.460 0.002 0.000 0.329 131 C C 0.284 175.278 174.990 0.006 0.000 1.221 131 C CA -0.458 58.570 59.018 0.017 0.000 1.697 131 C CB -1.624 26.118 27.740 0.003 0.000 2.312 131 C HN 0.755 nan 8.230 nan 0.000 0.509 132 I N 3.935 124.510 120.570 0.008 0.000 2.969 132 I HA 0.686 4.857 4.170 0.002 0.000 0.307 132 I C -2.889 173.230 176.117 0.003 0.000 1.149 132 I CA -2.740 58.558 61.300 -0.003 0.000 1.008 132 I CB 1.856 39.849 38.000 -0.012 0.000 1.232 132 I HN 0.240 nan 8.210 nan 0.000 0.435 133 P HA 0.112 nan 4.420 nan 0.000 0.268 133 P C 0.429 177.735 177.300 0.009 0.000 1.204 133 P CA 0.062 63.164 63.100 0.002 0.000 0.768 133 P CB 1.131 32.829 31.700 -0.003 0.000 0.842 134 A N 3.896 126.724 122.820 0.014 0.000 1.978 134 A HA -0.227 4.094 4.320 0.002 0.000 0.220 134 A C 1.626 179.223 177.584 0.023 0.000 1.170 134 A CA 2.151 54.200 52.037 0.020 0.000 0.636 134 A CB -1.232 17.779 19.000 0.019 0.000 0.810 134 A HN 0.641 nan 8.150 nan 0.000 0.448 135 D N -0.641 119.770 120.400 0.018 0.000 2.371 135 D HA -0.116 4.525 4.640 0.002 0.000 0.221 135 D C 1.407 177.723 176.300 0.027 0.000 0.986 135 D CA 0.872 54.885 54.000 0.021 0.000 0.899 135 D CB -0.550 40.258 40.800 0.013 0.000 0.902 135 D HN 0.600 nan 8.370 nan 0.000 0.530 136 Q N -0.685 119.126 119.800 0.019 0.000 2.320 136 Q HA 0.192 4.533 4.340 0.002 0.000 0.201 136 Q C -0.267 175.756 176.000 0.040 0.000 0.910 136 Q CA -0.148 55.661 55.803 0.009 0.000 0.946 136 Q CB 0.586 29.307 28.738 -0.029 0.000 1.062 136 Q HN 0.247 nan 8.270 nan 0.000 0.503 137 C N 1.124 120.465 119.300 0.069 0.000 2.341 137 C HA 0.491 4.952 4.460 0.002 0.000 0.338 137 C C -0.197 174.873 174.990 0.133 0.000 1.257 137 C CA -1.064 58.016 59.018 0.103 0.000 1.883 137 C CB 0.407 28.187 27.740 0.068 0.000 2.334 137 C HN 0.338 nan 8.230 nan 0.000 0.524 138 L N 4.550 125.884 121.223 0.186 0.000 2.276 138 L HA 0.521 4.862 4.340 0.002 0.000 0.286 138 L C -0.232 176.672 176.870 0.057 0.000 1.024 138 L CA 0.195 55.104 54.840 0.114 0.000 0.826 138 L CB 0.889 43.004 42.059 0.093 0.000 1.211 138 L HN 0.560 nan 8.230 nan 0.000 0.422 139 V N 6.546 126.479 119.914 0.031 0.000 2.529 139 V HA 0.099 4.220 4.120 0.002 0.000 0.292 139 V C 0.722 176.817 176.094 0.001 0.000 1.028 139 V CA -0.100 62.212 62.300 0.020 0.000 1.074 139 V CB 0.713 32.545 31.823 0.015 0.000 0.958 139 V HN 0.624 nan 8.190 nan 0.000 0.481 140 L N 7.108 128.334 121.223 0.005 0.000 2.421 140 L HA 0.416 4.757 4.340 0.002 0.000 0.263 140 L C -1.882 174.986 176.870 -0.004 0.000 1.122 140 L CA -1.752 53.084 54.840 -0.007 0.000 0.804 140 L CB 0.856 42.917 42.059 0.002 0.000 1.150 140 L HN 0.465 nan 8.230 nan 0.000 0.457 141 P HA 0.001 nan 4.420 nan 0.000 0.272 141 P C -0.456 176.847 177.300 0.004 0.000 1.223 141 P CA -0.320 62.779 63.100 -0.002 0.000 0.784 141 P CB 0.500 32.199 31.700 -0.002 0.000 0.923 142 E N 0.756 120.959 120.200 0.005 0.000 2.502 142 E HA 0.250 4.601 4.350 0.002 0.000 0.261 142 E C 1.546 178.151 176.600 0.009 0.000 0.974 142 E CA 1.202 57.606 56.400 0.007 0.000 0.936 142 E CB -0.744 28.960 29.700 0.007 0.000 0.926 142 E HN 0.871 nan 8.360 nan 0.000 0.459 143 G N 2.016 110.823 108.800 0.010 0.000 2.199 143 G HA2 -0.239 3.722 3.960 0.002 0.000 0.254 143 G HA3 -0.239 3.722 3.960 0.002 0.000 0.254 143 G C 0.429 175.338 174.900 0.015 0.000 0.982 143 G CA 0.303 45.410 45.100 0.012 0.000 0.632 143 G HN 1.445 nan 8.290 nan 0.000 0.529 144 A N 1.098 123.927 122.820 0.014 0.000 2.362 144 A HA 0.711 5.032 4.320 0.002 0.000 0.276 144 A C 0.918 178.513 177.584 0.019 0.000 1.153 144 A CA 1.014 53.062 52.037 0.018 0.000 0.813 144 A CB 0.241 19.250 19.000 0.014 0.000 1.081 144 A HN 1.654 nan 8.150 nan 0.000 0.507 145 T N 1.076 115.644 114.554 0.023 0.000 2.828 145 T HA 0.387 4.738 4.350 0.002 0.000 0.290 145 T C -1.828 172.885 174.700 0.021 0.000 1.019 145 T CA -1.313 60.798 62.100 0.020 0.000 1.031 145 T CB 0.557 69.437 68.868 0.020 0.000 1.001 145 T HN 0.304 nan 8.240 nan 0.000 0.531 146 P HA -0.116 nan 4.420 nan 0.000 0.216 146 P C 1.721 179.032 177.300 0.018 0.000 1.153 146 P CA 1.773 64.882 63.100 0.014 0.000 0.858 146 P CB -0.368 31.331 31.700 -0.002 0.000 0.789 147 A N -0.105 122.722 122.820 0.011 0.000 1.940 147 A HA -0.242 4.079 4.320 0.002 0.000 0.219 147 A C 1.969 179.608 177.584 0.091 0.000 1.176 147 A CA 2.116 54.168 52.037 0.024 0.000 0.631 147 A CB -1.445 17.565 19.000 0.017 0.000 0.814 147 A HN 0.123 nan 8.150 nan 0.000 0.446 148 D N -0.524 119.919 120.400 0.073 0.000 2.182 148 D HA -0.083 4.558 4.640 0.002 0.000 0.201 148 D C 1.720 178.059 176.300 0.065 0.000 0.986 148 D CA 1.540 55.585 54.000 0.074 0.000 0.847 148 D CB -0.366 40.463 40.800 0.048 0.000 0.942 148 D HN 0.492 nan 8.370 nan 0.000 0.467 149 G N -0.328 108.504 108.800 0.053 0.000 3.277 149 G HA2 0.283 4.244 3.960 0.002 0.000 0.243 149 G HA3 0.283 4.244 3.960 0.002 0.000 0.243 149 G C 1.454 176.396 174.900 0.069 0.000 1.107 149 G CA 0.511 45.634 45.100 0.038 0.000 0.771 149 G HN 0.264 nan 8.290 nan 0.000 0.544 150 A N 0.557 123.432 122.820 0.093 0.000 1.933 150 A HA 0.118 4.439 4.320 0.002 0.000 0.218 150 A C 1.755 179.433 177.584 0.157 0.000 1.175 150 A CA 1.492 53.590 52.037 0.101 0.000 0.628 150 A CB -0.031 18.994 19.000 0.042 0.000 0.814 150 A HN 0.215 nan 8.150 nan 0.000 0.444 151 S N -0.182 115.622 115.700 0.172 0.000 2.312 151 S HA 0.306 4.777 4.470 0.002 0.000 0.211 151 S C 0.627 175.280 174.600 0.087 0.000 1.315 151 S CA -0.214 58.093 58.200 0.179 0.000 1.267 151 S CB 0.785 64.118 63.200 0.221 0.000 1.072 151 S HN 0.415 nan 8.310 nan 0.000 0.490 152 S N 0.388 116.104 115.700 0.026 0.000 2.501 152 S HA 0.212 4.683 4.470 0.002 0.000 0.220 152 S C 0.727 175.092 174.600 -0.391 0.000 0.997 152 S CA 0.523 58.580 58.200 -0.239 0.000 0.919 152 S CB -0.007 62.936 63.200 -0.429 0.000 0.778 152 S HN 0.596 nan 8.310 nan 0.000 0.523 153 F N 0.120 120.065 119.950 -0.008 0.000 2.485 153 F HA 0.193 4.721 4.527 0.002 0.000 0.274 153 F C 2.241 178.046 175.800 0.009 0.000 0.963 153 F CA 0.152 58.143 58.000 -0.015 0.000 1.169 153 F CB -0.807 38.210 39.000 0.029 0.000 1.145 153 F HN -0.122 nan 8.300 nan 0.000 0.682 154 V N 0.912 121.004 119.914 0.296 0.000 2.237 154 V HA -0.280 3.841 4.120 0.002 0.000 0.245 154 V C 2.000 178.191 176.094 0.162 0.000 1.046 154 V CA 2.224 64.664 62.300 0.234 0.000 1.007 154 V CB -0.652 31.312 31.823 0.236 0.000 0.638 154 V HN 0.325 nan 8.190 nan 0.000 0.445 155 N N -0.316 118.465 118.700 0.135 0.000 2.135 155 N HA -0.044 4.697 4.740 0.002 0.000 0.186 155 N C -0.443 175.103 175.510 0.060 0.000 1.027 155 N CA 1.351 54.462 53.050 0.100 0.000 0.849 155 N CB -1.614 36.937 38.487 0.106 0.000 1.002 155 N HN 0.365 nan 8.380 nan 0.000 0.425 156 P HA -0.042 nan 4.420 nan 0.000 0.215 156 P C 1.521 178.764 177.300 -0.095 0.000 1.157 156 P CA 0.948 64.028 63.100 -0.034 0.000 0.863 156 P CB 0.036 31.504 31.700 -0.387 0.000 0.787 157 L N -1.818 119.353 121.223 -0.085 0.000 2.217 157 L HA -0.083 4.258 4.340 0.002 0.000 0.211 157 L C 2.242 179.111 176.870 -0.001 0.000 1.107 157 L CA 1.344 56.165 54.840 -0.032 0.000 0.783 157 L CB -1.382 40.684 42.059 0.013 0.000 0.919 157 L HN 0.019 nan 8.230 nan 0.000 0.442 158 T N 0.065 114.613 114.554 -0.010 0.000 2.777 158 T HA -0.123 4.228 4.350 0.002 0.000 0.266 158 T C 2.087 176.540 174.700 -0.411 0.000 1.040 158 T CA 1.306 63.334 62.100 -0.121 0.000 1.141 158 T CB -0.151 68.698 68.868 -0.032 0.000 0.868 158 T HN 0.423 nan 8.240 nan 0.000 0.444 159 A N 1.311 123.963 122.820 -0.280 0.000 1.877 159 A HA -0.007 4.314 4.320 0.002 0.000 0.216 159 A C 2.298 179.705 177.584 -0.295 0.000 1.186 159 A CA 1.293 53.128 52.037 -0.337 0.000 0.620 159 A CB -0.928 17.992 19.000 -0.133 0.000 0.822 159 A HN 0.465 nan 8.150 nan 0.000 0.443 160 L N -0.357 120.793 121.223 -0.121 0.000 2.083 160 L HA -0.030 4.311 4.340 0.002 0.000 0.209 160 L C 1.987 178.761 176.870 -0.161 0.000 1.083 160 L CA 0.349 55.148 54.840 -0.068 0.000 0.752 160 L CB -0.908 41.169 42.059 0.031 0.000 0.899 160 L HN 0.493 nan 8.230 nan 0.000 0.433 164 E N 1.510 121.718 120.200 0.014 0.000 2.077 164 E HA -0.088 4.263 4.350 0.002 0.000 0.193 164 E C 1.131 177.865 176.600 0.222 0.000 0.989 164 E CA 1.920 58.417 56.400 0.162 0.000 0.800 164 E CB -0.135 29.777 29.700 0.352 0.000 0.746 164 E HN 0.683 nan 8.360 nan 0.000 0.452 168 L N 1.943 123.267 121.223 0.169 0.000 2.131 168 L HA -0.098 4.243 4.340 0.002 0.000 0.210 168 L C 1.197 178.152 176.870 0.142 0.000 1.092 168 L CA 1.626 56.556 54.840 0.151 0.000 0.759 168 L CB -0.126 42.045 42.059 0.186 0.000 0.903 168 L HN 0.252 nan 8.230 nan 0.000 0.435 169 E N -0.734 119.589 120.200 0.204 0.000 2.444 169 E HA 0.137 4.488 4.350 0.002 0.000 0.191 169 E C 1.040 177.629 176.600 -0.019 0.000 1.041 169 E CA 0.446 56.952 56.400 0.175 0.000 0.883 169 E CB 0.559 30.479 29.700 0.366 0.000 1.024 169 E HN 0.470 nan 8.360 nan 0.000 0.470 170 G N 2.061 110.852 108.800 -0.015 0.000 2.132 170 G HA2 -0.213 3.748 3.960 0.002 0.000 0.234 170 G HA3 -0.213 3.748 3.960 0.002 0.000 0.234 170 G C -0.032 174.742 174.900 -0.210 0.000 0.989 170 G CA -0.222 44.809 45.100 -0.115 0.000 0.676 170 G HN 0.363 nan 8.290 nan 0.000 0.522 171 H N -0.090 119.028 119.070 0.080 0.000 2.508 171 H HA 0.578 5.135 4.556 0.002 0.000 0.344 171 H C 1.359 176.720 175.328 0.055 0.000 1.192 171 H CA 0.234 56.323 56.048 0.068 0.000 1.290 171 H CB 1.793 31.603 29.762 0.079 0.000 1.571 171 H HN 0.362 nan 8.280 nan 0.000 0.555 172 S N -0.346 115.456 115.700 0.170 0.000 2.520 172 S HA 0.473 4.944 4.470 0.002 0.000 0.219 172 S C 0.598 175.248 174.600 0.083 0.000 1.028 172 S CA 0.095 58.355 58.200 0.099 0.000 0.921 172 S CB 0.778 64.016 63.200 0.064 0.000 0.844 172 S HN 0.749 nan 8.310 nan 0.000 0.495 173 A N 1.190 124.062 122.820 0.087 0.000 2.609 173 A HA 0.811 5.132 4.320 0.002 0.000 0.291 173 A C -1.260 176.348 177.584 0.040 0.000 1.096 173 A CA -0.982 51.086 52.037 0.051 0.000 0.684 173 A CB 1.188 20.205 19.000 0.029 0.000 1.282 173 A HN 0.913 nan 8.150 nan 0.000 0.412 174 L N -1.282 119.957 121.223 0.028 0.000 2.409 174 L HA 0.994 5.335 4.340 0.002 0.000 0.255 174 L C -1.583 175.310 176.870 0.038 0.000 1.027 174 L CA -1.092 53.766 54.840 0.030 0.000 0.834 174 L CB 1.865 43.964 42.059 0.067 0.000 1.426 174 L HN 0.467 nan 8.230 nan 0.000 0.411 175 V N 0.689 120.636 119.914 0.055 0.000 2.628 175 V HA 0.551 4.672 4.120 0.002 0.000 0.306 175 V C -0.883 175.325 176.094 0.190 0.000 1.045 175 V CA -0.314 62.031 62.300 0.076 0.000 0.905 175 V CB 1.501 33.331 31.823 0.012 0.000 0.997 175 V HN 0.876 nan 8.190 nan 0.000 0.436 176 H N 2.210 121.319 119.070 0.065 0.000 2.759 176 H HA 0.552 5.109 4.556 0.002 0.000 0.354 176 H C -0.590 174.800 175.328 0.104 0.000 1.074 176 H CA -0.248 55.855 56.048 0.093 0.000 1.226 176 H CB 2.266 32.049 29.762 0.035 0.000 1.648 176 H HN 0.836 nan 8.280 nan 0.000 0.529 177 T N 1.004 115.404 114.554 -0.257 0.000 2.923 177 T HA 0.522 4.873 4.350 0.002 0.000 0.281 177 T C 0.776 175.243 174.700 -0.389 0.000 0.995 177 T CA -0.069 61.897 62.100 -0.222 0.000 0.985 177 T CB 1.237 70.071 68.868 -0.056 0.000 1.114 177 T HN 0.882 nan 8.240 nan 0.000 0.548 178 A N -0.345 122.362 122.820 -0.188 0.000 2.596 178 A HA -0.050 4.271 4.320 0.002 0.000 0.300 178 A C 1.567 179.064 177.584 -0.146 0.000 1.495 178 A CA 1.002 52.959 52.037 -0.133 0.000 0.769 178 A CB -2.100 16.847 19.000 -0.087 0.000 1.047 178 A HN 1.872 nan 8.150 nan 0.000 0.436 179 A N -0.801 121.935 122.820 -0.140 0.000 2.167 179 A HA 0.411 4.732 4.320 0.002 0.000 0.214 179 A C 2.051 179.668 177.584 0.056 0.000 1.151 179 A CA 1.590 53.598 52.037 -0.049 0.000 0.735 179 A CB -0.387 18.623 19.000 0.017 0.000 0.802 179 A HN 2.148 nan 8.150 nan 0.000 0.467 180 A N 0.508 123.345 122.820 0.029 0.000 2.259 180 A HA 0.359 4.680 4.320 0.002 0.000 0.208 180 A C 1.390 179.008 177.584 0.057 0.000 1.201 180 A CA 0.574 52.637 52.037 0.043 0.000 0.824 180 A CB -0.849 18.167 19.000 0.027 0.000 0.838 180 A HN 0.717 nan 8.150 nan 0.000 0.485 181 S N -0.198 115.545 115.700 0.072 0.000 2.580 181 S HA 0.040 4.511 4.470 0.002 0.000 0.266 181 S C 0.896 175.548 174.600 0.086 0.000 1.354 181 S CA 0.138 58.391 58.200 0.090 0.000 1.008 181 S CB 0.264 63.539 63.200 0.125 0.000 0.898 181 S HN 0.370 nan 8.310 nan 0.000 0.555 182 N N 0.480 119.219 118.700 0.065 0.000 2.104 182 N HA -0.087 4.654 4.740 0.002 0.000 0.190 182 N C 1.575 177.105 175.510 0.033 0.000 1.024 182 N CA 1.402 54.462 53.050 0.017 0.000 0.853 182 N CB -0.775 37.696 38.487 -0.027 0.000 1.008 182 N HN 0.677 nan 8.380 nan 0.000 0.424 183 L N 0.228 121.502 121.223 0.085 0.000 2.012 183 L HA -0.101 4.240 4.340 0.002 0.000 0.210 183 L C 2.072 178.976 176.870 0.056 0.000 1.073 183 L CA 1.726 56.611 54.840 0.076 0.000 0.748 183 L CB -0.816 41.325 42.059 0.138 0.000 0.891 183 L HN 0.238 nan 8.230 nan 0.000 0.431 184 G N -1.061 107.858 108.800 0.199 0.000 2.442 184 G HA2 -0.206 3.755 3.960 0.002 0.000 0.219 184 G HA3 -0.206 3.755 3.960 0.002 0.000 0.219 184 G C 0.870 175.820 174.900 0.082 0.000 1.141 184 G CA 0.145 45.391 45.100 0.243 0.000 0.763 184 G HN 0.465 nan 8.290 nan 0.000 0.554 188 N N -0.073 118.575 118.700 -0.086 0.000 2.104 188 N HA -0.207 4.534 4.740 0.002 0.000 0.190 188 N C 1.600 177.058 175.510 -0.087 0.000 1.024 188 N CA 2.187 55.203 53.050 -0.056 0.000 0.853 188 N CB 0.097 38.572 38.487 -0.019 0.000 1.008 188 N HN 0.424 nan 8.380 nan 0.000 0.424 189 Q N 0.211 119.933 119.800 -0.130 0.000 2.084 189 Q HA -0.076 4.265 4.340 0.002 0.000 0.202 189 Q C 2.292 178.188 176.000 -0.174 0.000 0.978 189 Q CA 1.062 56.769 55.803 -0.160 0.000 0.844 189 Q CB -0.372 28.231 28.738 -0.225 0.000 0.898 189 Q HN 0.559 nan 8.270 nan 0.000 0.426 190 I N -0.086 120.358 120.570 -0.211 0.000 2.179 190 I HA -0.329 3.842 4.170 0.002 0.000 0.242 190 I C 2.443 178.501 176.117 -0.097 0.000 1.088 190 I CA 0.956 62.157 61.300 -0.166 0.000 1.357 190 I CB -0.317 37.593 38.000 -0.151 0.000 1.051 190 I HN 0.169 nan 8.210 nan 0.000 0.409 191 C N 0.448 119.696 119.300 -0.086 0.000 2.440 191 C HA -0.091 4.370 4.460 0.002 0.000 0.278 191 C C 2.725 177.692 174.990 -0.038 0.000 1.295 191 C CA 0.448 59.435 59.018 -0.051 0.000 1.738 191 C CB -0.942 26.774 27.740 -0.039 0.000 1.987 191 C HN 0.440 nan 8.230 nan 0.000 0.492 192 L N 0.809 122.003 121.223 -0.048 0.000 2.017 192 L HA -0.171 4.170 4.340 0.002 0.000 0.208 192 L C 2.639 179.486 176.870 -0.039 0.000 1.073 192 L CA 1.683 56.499 54.840 -0.040 0.000 0.745 192 L CB -0.645 41.387 42.059 -0.046 0.000 0.894 192 L HN 0.345 nan 8.230 nan 0.000 0.432 193 K N -0.041 120.328 120.400 -0.052 0.000 2.097 193 K HA -0.176 4.145 4.320 0.002 0.000 0.205 193 K C 1.132 177.716 176.600 -0.028 0.000 1.050 193 K CA 1.691 57.952 56.287 -0.044 0.000 0.938 193 K CB 0.114 32.578 32.500 -0.059 0.000 0.718 193 K HN 0.216 nan 8.250 nan 0.000 0.442 194 D N -0.946 119.438 120.400 -0.027 0.000 2.339 194 D HA 0.111 4.752 4.640 0.002 0.000 0.217 194 D C 0.516 176.813 176.300 -0.005 0.000 1.050 194 D CA 0.822 54.814 54.000 -0.013 0.000 0.856 194 D CB 0.766 41.559 40.800 -0.012 0.000 0.922 194 D HN 0.436 nan 8.370 nan 0.000 0.518 195 G N 1.213 110.009 108.800 -0.007 0.000 2.198 195 G HA2 -0.291 3.670 3.960 0.002 0.000 0.257 195 G HA3 -0.291 3.670 3.960 0.002 0.000 0.257 195 G C 0.113 175.019 174.900 0.010 0.000 1.042 195 G CA -0.219 44.882 45.100 0.002 0.000 0.791 195 G HN 0.360 nan 8.290 nan 0.000 0.502 196 I N 0.524 121.098 120.570 0.007 0.000 2.315 196 I HA 0.270 4.441 4.170 0.002 0.000 0.291 196 I C 0.804 176.937 176.117 0.026 0.000 1.006 196 I CA -0.673 60.636 61.300 0.014 0.000 1.265 196 I CB 1.114 39.115 38.000 0.003 0.000 1.387 196 I HN -0.008 nan 8.210 nan 0.000 0.475 197 K N 6.013 126.437 120.400 0.040 0.000 2.326 197 K HA 0.459 4.780 4.320 0.002 0.000 0.275 197 K C -0.876 175.759 176.600 0.059 0.000 1.018 197 K CA -0.380 55.947 56.287 0.066 0.000 0.962 197 K CB 1.012 33.550 32.500 0.063 0.000 0.953 197 K HN 0.287 nan 8.250 nan 0.000 0.475 198 L N 2.239 123.521 121.223 0.098 0.000 2.464 198 L HA 0.327 4.668 4.340 0.002 0.000 0.266 198 L C -1.563 175.378 176.870 0.119 0.000 0.965 198 L CA -0.668 54.221 54.840 0.081 0.000 0.833 198 L CB 2.206 44.301 42.059 0.060 0.000 1.296 198 L HN 0.342 nan 8.230 nan 0.000 0.405 199 V N 4.872 124.827 119.914 0.069 0.000 2.347 199 V HA 0.524 4.645 4.120 0.002 0.000 0.280 199 V C -0.201 175.953 176.094 0.101 0.000 1.021 199 V CA -0.684 61.659 62.300 0.072 0.000 0.847 199 V CB 1.231 33.047 31.823 -0.012 0.000 0.990 199 V HN 0.762 nan 8.190 nan 0.000 0.444 200 N N 5.169 123.939 118.700 0.117 0.000 2.438 200 N HA 0.581 5.322 4.740 0.002 0.000 0.282 200 N C -0.861 174.705 175.510 0.093 0.000 1.037 200 N CA -0.280 52.832 53.050 0.103 0.000 0.942 200 N CB 2.543 41.086 38.487 0.092 0.000 1.136 200 N HN 0.525 nan 8.380 nan 0.000 0.481 201 I N 2.106 122.714 120.570 0.063 0.000 2.436 201 I HA 0.322 4.493 4.170 0.002 0.000 0.289 201 I C 0.275 176.395 176.117 0.004 0.000 1.010 201 I CA -0.903 60.445 61.300 0.080 0.000 1.098 201 I CB 1.734 39.809 38.000 0.125 0.000 1.266 201 I HN 0.196 nan 8.210 nan 0.000 0.434 202 V N 3.621 123.535 119.914 0.000 0.000 3.164 202 V HA 0.650 4.771 4.120 0.002 0.000 0.313 202 V C 0.257 176.303 176.094 -0.079 0.000 1.188 202 V CA -0.767 61.512 62.300 -0.034 0.000 1.058 202 V CB 1.998 33.815 31.823 -0.010 0.000 1.110 202 V HN 0.907 nan 8.190 nan 0.000 0.453 203 R N -0.449 120.006 120.500 -0.075 0.000 2.509 203 R HA 0.553 4.894 4.340 0.002 0.000 0.297 203 R C -0.038 176.221 176.300 -0.067 0.000 0.951 203 R CA -0.572 55.467 56.100 -0.101 0.000 1.103 203 R CB 0.405 30.642 30.300 -0.105 0.000 1.283 203 R HN 0.692 nan 8.270 nan 0.000 0.534 204 K N 0.257 120.632 120.400 -0.041 0.000 2.508 204 K HA 0.155 4.476 4.320 0.002 0.000 0.260 204 K C -0.483 176.109 176.600 -0.013 0.000 0.949 204 K CA -0.794 55.477 56.287 -0.025 0.000 0.834 204 K CB 2.397 34.886 32.500 -0.018 0.000 1.365 204 K HN -0.207 nan 8.250 nan 0.000 0.437 205 Q N 1.518 121.314 119.800 -0.008 0.000 2.224 205 Q HA -0.186 4.155 4.340 0.002 0.000 0.203 205 Q C 1.948 177.948 176.000 0.001 0.000 0.970 205 Q CA 2.423 58.225 55.803 -0.000 0.000 0.865 205 Q CB 0.153 28.892 28.738 0.001 0.000 0.922 205 Q HN 0.796 nan 8.270 nan 0.000 0.445 206 E N 0.443 120.643 120.200 -0.000 0.000 2.077 206 E HA -0.271 4.080 4.350 0.002 0.000 0.193 206 E C 1.721 178.324 176.600 0.004 0.000 0.989 206 E CA 1.588 57.989 56.400 0.002 0.000 0.800 206 E CB -0.762 28.939 29.700 0.003 0.000 0.746 206 E HN 0.711 nan 8.360 nan 0.000 0.452 207 Q N -0.512 119.290 119.800 0.004 0.000 2.084 207 Q HA 0.010 4.351 4.340 0.002 0.000 0.202 207 Q C 2.660 178.666 176.000 0.011 0.000 0.978 207 Q CA 1.365 57.173 55.803 0.008 0.000 0.844 207 Q CB -0.214 28.526 28.738 0.002 0.000 0.898 207 Q HN 0.587 nan 8.270 nan 0.000 0.426 208 A N 1.421 124.247 122.820 0.010 0.000 1.933 208 A HA -0.218 4.103 4.320 0.002 0.000 0.218 208 A C 1.587 179.178 177.584 0.010 0.000 1.175 208 A CA 1.725 53.771 52.037 0.016 0.000 0.628 208 A CB -0.358 18.653 19.000 0.019 0.000 0.814 208 A HN 0.242 nan 8.150 nan 0.000 0.444 209 D N -0.388 120.016 120.400 0.006 0.000 2.117 209 D HA -0.116 4.525 4.640 0.002 0.000 0.198 209 D C 1.854 178.153 176.300 -0.001 0.000 0.982 209 D CA 1.184 55.184 54.000 0.001 0.000 0.828 209 D CB -0.436 40.364 40.800 -0.001 0.000 0.967 209 D HN 0.348 nan 8.370 nan 0.000 0.464 210 L N 0.782 122.005 121.223 0.001 0.000 2.012 210 L HA -0.127 4.214 4.340 0.002 0.000 0.210 210 L C 2.166 179.037 176.870 0.002 0.000 1.073 210 L CA 1.460 56.300 54.840 0.000 0.000 0.748 210 L CB -0.606 41.458 42.059 0.008 0.000 0.891 210 L HN 0.001 nan 8.230 nan 0.000 0.431 211 L N -0.940 120.288 121.223 0.008 0.000 2.072 211 L HA -0.150 4.191 4.340 0.002 0.000 0.205 211 L C 2.616 179.485 176.870 -0.001 0.000 1.079 211 L CA 0.837 55.683 54.840 0.009 0.000 0.752 211 L CB -0.653 41.419 42.059 0.021 0.000 0.906 211 L HN 0.179 nan 8.230 nan 0.000 0.436 212 K N 0.396 120.794 120.400 -0.003 0.000 2.057 212 K HA -0.105 4.216 4.320 0.002 0.000 0.207 212 K C 2.164 178.754 176.600 -0.017 0.000 1.049 212 K CA 1.493 57.773 56.287 -0.012 0.000 0.931 212 K CB -0.626 31.868 32.500 -0.010 0.000 0.714 212 K HN 0.257 nan 8.250 nan 0.000 0.440 213 A N 1.441 124.252 122.820 -0.014 0.000 1.978 213 A HA -0.193 4.128 4.320 0.002 0.000 0.220 213 A C 1.777 179.349 177.584 -0.021 0.000 1.170 213 A CA 1.383 53.409 52.037 -0.018 0.000 0.636 213 A CB -0.348 18.640 19.000 -0.020 0.000 0.810 213 A HN 0.439 nan 8.150 nan 0.000 0.448 214 Q N -1.727 118.062 119.800 -0.018 0.000 2.280 214 Q HA 0.324 4.665 4.340 0.002 0.000 0.202 214 Q C 0.944 176.929 176.000 -0.025 0.000 0.903 214 Q CA 0.287 56.078 55.803 -0.020 0.000 0.948 214 Q CB 0.279 29.011 28.738 -0.012 0.000 1.058 214 Q HN 0.846 nan 8.270 nan 0.000 0.493 215 G N 0.678 109.461 108.800 -0.027 0.000 2.157 215 G HA2 -0.297 3.664 3.960 0.002 0.000 0.239 215 G HA3 -0.297 3.664 3.960 0.002 0.000 0.239 215 G C 0.289 175.165 174.900 -0.040 0.000 0.982 215 G CA -0.135 44.944 45.100 -0.034 0.000 0.650 215 G HN 0.526 nan 8.290 nan 0.000 0.527 216 A N -0.143 122.658 122.820 -0.031 0.000 2.546 216 A HA 0.577 4.898 4.320 0.002 0.000 0.243 216 A C 1.614 179.157 177.584 -0.068 0.000 1.063 216 A CA 0.844 52.863 52.037 -0.030 0.000 0.757 216 A CB 0.618 19.617 19.000 -0.001 0.000 0.991 216 A HN 1.028 nan 8.150 nan 0.000 0.503 217 V N 3.311 123.156 119.914 -0.115 0.000 2.379 217 V HA -0.005 4.116 4.120 0.002 0.000 0.243 217 V C 0.704 176.542 176.094 -0.427 0.000 1.035 217 V CA 1.265 63.394 62.300 -0.285 0.000 1.035 217 V CB -0.660 30.945 31.823 -0.364 0.000 0.673 217 V HN 0.823 nan 8.190 nan 0.000 0.457 218 H N -0.318 118.757 119.070 0.010 0.000 2.646 218 H HA 0.597 5.154 4.556 0.002 0.000 0.328 218 H C -1.205 174.138 175.328 0.025 0.000 0.998 218 H CA -0.312 55.744 56.048 0.014 0.000 1.225 218 H CB 1.827 31.595 29.762 0.010 0.000 1.457 218 H HN 0.067 nan 8.280 nan 0.000 0.505 219 V N 3.511 123.499 119.914 0.123 0.000 2.483 219 V HA 0.208 4.329 4.120 0.002 0.000 0.297 219 V C 0.025 176.186 176.094 0.112 0.000 1.027 219 V CA -0.557 61.802 62.300 0.098 0.000 0.855 219 V CB 1.609 33.467 31.823 0.059 0.000 0.995 219 V HN 0.838 nan 8.190 nan 0.000 0.424 220 C N 4.125 123.510 119.300 0.142 0.000 2.382 220 C HA 0.531 4.992 4.460 0.002 0.000 0.327 220 C C 0.297 175.416 174.990 0.215 0.000 1.250 220 C CA -0.767 58.377 59.018 0.211 0.000 1.707 220 C CB 1.163 29.062 27.740 0.266 0.000 2.272 220 C HN 0.865 nan 8.230 nan 0.000 0.506 221 N N 1.333 120.143 118.700 0.185 0.000 2.437 221 N HA 0.365 5.106 4.740 0.002 0.000 0.259 221 N C 0.582 176.006 175.510 -0.144 0.000 0.983 221 N CA -0.235 52.834 53.050 0.032 0.000 0.937 221 N CB 1.666 40.167 38.487 0.022 0.000 1.122 221 N HN 0.784 nan 8.380 nan 0.000 0.499 222 A N 3.596 126.119 122.820 -0.494 0.000 2.015 222 A HA -0.009 4.312 4.320 0.002 0.000 0.219 222 A C 1.847 179.095 177.584 -0.560 0.000 1.163 222 A CA 1.587 52.940 52.037 -1.140 0.000 0.646 222 A CB -0.504 17.986 19.000 -0.849 0.000 0.806 222 A HN 0.727 nan 8.150 nan 0.000 0.448 223 A N -0.367 122.292 122.820 -0.269 0.000 2.168 223 A HA 0.188 4.509 4.320 0.002 0.000 0.215 223 A C 1.547 179.090 177.584 -0.069 0.000 1.152 223 A CA 0.959 52.913 52.037 -0.138 0.000 0.716 223 A CB -0.565 18.382 19.000 -0.087 0.000 0.794 223 A HN 0.583 nan 8.150 nan 0.000 0.465 224 S N 0.162 115.842 115.700 -0.033 0.000 2.565 224 S HA 0.351 4.822 4.470 0.002 0.000 0.274 224 S C -1.143 173.505 174.600 0.078 0.000 1.309 224 S CA -1.049 57.177 58.200 0.043 0.000 1.043 224 S CB 0.927 64.183 63.200 0.092 0.000 0.939 224 S HN 0.219 nan 8.310 nan 0.000 0.504 225 P HA 0.038 nan 4.420 nan 0.000 0.233 225 P C 0.732 178.080 177.300 0.080 0.000 1.167 225 P CA 0.791 63.928 63.100 0.062 0.000 0.770 225 P CB -0.362 31.360 31.700 0.037 0.000 0.837 226 T N -5.042 109.568 114.554 0.094 0.000 3.215 226 T HA 0.177 4.528 4.350 0.002 0.000 0.271 226 T C 0.351 175.116 174.700 0.110 0.000 1.012 226 T CA -0.812 61.335 62.100 0.078 0.000 0.899 226 T CB -0.931 67.966 68.868 0.048 0.000 1.089 226 T HN -0.192 nan 8.240 nan 0.000 0.552 230 D N 1.600 121.946 120.400 -0.090 0.000 2.123 230 D HA -0.138 4.503 4.640 0.002 0.000 0.196 230 D C 1.868 178.088 176.300 -0.133 0.000 0.992 230 D CA 1.514 55.474 54.000 -0.065 0.000 0.833 230 D CB 0.004 40.807 40.800 0.005 0.000 0.954 230 D HN 0.279 nan 8.370 nan 0.000 0.455 231 L N 0.744 121.791 121.223 -0.292 0.000 2.072 231 L HA -0.075 4.266 4.340 0.002 0.000 0.205 231 L C 2.132 178.866 176.870 -0.228 0.000 1.079 231 L CA 1.705 56.347 54.840 -0.329 0.000 0.752 231 L CB -0.967 40.701 42.059 -0.651 0.000 0.906 231 L HN -0.076 nan 8.230 nan 0.000 0.436 232 T N -0.393 114.038 114.554 -0.205 0.000 2.720 232 T HA -0.239 4.112 4.350 0.002 0.000 0.268 232 T C 1.706 176.339 174.700 -0.112 0.000 1.037 232 T CA 1.648 63.663 62.100 -0.142 0.000 1.144 232 T CB -0.234 68.567 68.868 -0.112 0.000 0.864 232 T HN 0.532 nan 8.240 nan 0.000 0.444 233 E N 1.143 121.285 120.200 -0.096 0.000 2.058 233 E HA -0.188 4.163 4.350 0.002 0.000 0.194 233 E C 2.424 178.963 176.600 -0.102 0.000 0.997 233 E CA 1.263 57.622 56.400 -0.069 0.000 0.801 233 E CB -0.262 29.417 29.700 -0.036 0.000 0.746 233 E HN 0.473 nan 8.360 nan 0.000 0.450 234 A N 1.001 123.739 122.820 -0.136 0.000 1.933 234 A HA -0.131 4.190 4.320 0.002 0.000 0.218 234 A C 2.244 179.642 177.584 -0.310 0.000 1.175 234 A CA 1.174 53.041 52.037 -0.282 0.000 0.628 234 A CB -0.551 18.322 19.000 -0.213 0.000 0.814 234 A HN 0.330 nan 8.150 nan 0.000 0.444 235 L N -0.837 120.270 121.223 -0.194 0.000 2.156 235 L HA -0.102 4.239 4.340 0.002 0.000 0.208 235 L C 2.450 179.249 176.870 -0.118 0.000 1.095 235 L CA 0.586 55.335 54.840 -0.152 0.000 0.770 235 L CB -0.423 41.561 42.059 -0.126 0.000 0.914 235 L HN 0.222 nan 8.230 nan 0.000 0.439 236 V N -0.891 118.962 119.914 -0.102 0.000 2.343 236 V HA -0.281 3.840 4.120 0.002 0.000 0.247 236 V C 2.575 178.629 176.094 -0.067 0.000 1.051 236 V CA 2.058 64.318 62.300 -0.067 0.000 1.036 236 V CB -0.309 31.485 31.823 -0.049 0.000 0.654 236 V HN 0.372 nan 8.190 nan 0.000 0.451 237 S N 0.119 115.758 115.700 -0.101 0.000 2.368 237 S HA -0.174 4.297 4.470 0.002 0.000 0.224 237 S C 2.119 176.671 174.600 -0.080 0.000 1.029 237 S CA 1.953 60.106 58.200 -0.077 0.000 0.988 237 S CB -0.326 62.825 63.200 -0.081 0.000 0.838 237 S HN 0.877 nan 8.310 nan 0.000 0.462 238 T N -1.846 112.611 114.554 -0.161 0.000 3.035 238 T HA 0.318 4.669 4.350 0.002 0.000 0.259 238 T C 1.589 176.265 174.700 -0.040 0.000 1.078 238 T CA 0.916 62.960 62.100 -0.094 0.000 1.132 238 T CB -0.325 68.458 68.868 -0.142 0.000 0.900 238 T HN 0.551 nan 8.240 nan 0.000 0.480 239 G N 1.835 110.608 108.800 -0.046 0.000 2.179 239 G HA2 -0.066 3.895 3.960 0.002 0.000 0.257 239 G HA3 -0.066 3.895 3.960 0.002 0.000 0.257 239 G C 0.250 175.149 174.900 -0.002 0.000 1.010 239 G CA 0.056 45.146 45.100 -0.017 0.000 0.736 239 G HN 1.222 nan 8.290 nan 0.000 0.513 240 A N -0.078 122.726 122.820 -0.025 0.000 2.450 240 A HA 0.695 5.016 4.320 0.002 0.000 0.255 240 A C 1.363 178.936 177.584 -0.020 0.000 1.096 240 A CA 1.315 53.344 52.037 -0.014 0.000 0.778 240 A CB 0.385 19.363 19.000 -0.036 0.000 1.031 240 A HN 1.566 nan 8.150 nan 0.000 0.494 241 T N 0.116 114.678 114.554 0.014 0.000 3.111 241 T HA 0.405 4.756 4.350 0.002 0.000 0.284 241 T C 0.122 174.696 174.700 -0.211 0.000 0.983 241 T CA 0.120 62.227 62.100 0.012 0.000 0.900 241 T CB -0.512 68.477 68.868 0.202 0.000 1.132 241 T HN 0.592 nan 8.240 nan 0.000 0.531 242 I N 1.251 121.605 120.570 -0.359 0.000 2.608 242 I HA 0.791 4.962 4.170 0.002 0.000 0.295 242 I C -1.611 174.346 176.117 -0.267 0.000 1.049 242 I CA -1.303 59.686 61.300 -0.518 0.000 1.063 242 I CB 1.955 39.470 38.000 -0.808 0.000 1.248 242 I HN 0.235 nan 8.210 nan 0.000 0.424 243 A N 6.173 128.798 122.820 -0.324 0.000 2.414 243 A HA 0.759 5.080 4.320 0.002 0.000 0.306 243 A C -1.804 175.588 177.584 -0.321 0.000 1.054 243 A CA -0.341 51.587 52.037 -0.182 0.000 0.724 243 A CB 0.988 19.902 19.000 -0.143 0.000 1.267 243 A HN 0.562 nan 8.150 nan 0.000 0.418 244 F N 1.340 121.304 119.950 0.024 0.000 2.402 244 F HA 0.444 4.972 4.527 0.002 0.000 0.355 244 F C -0.024 175.963 175.800 0.311 0.000 1.123 244 F CA -0.252 57.807 58.000 0.098 0.000 1.021 244 F CB 2.013 40.883 39.000 -0.218 0.000 1.160 244 F HN 0.600 nan 8.300 nan 0.000 0.451 245 D N 2.366 123.028 120.400 0.438 0.000 2.425 245 D HA 0.516 5.157 4.640 0.002 0.000 0.240 245 D C 0.362 176.757 176.300 0.158 0.000 1.080 245 D CA -0.349 53.804 54.000 0.254 0.000 0.836 245 D CB 1.874 42.734 40.800 0.100 0.000 1.125 245 D HN 0.528 nan 8.370 nan 0.000 0.525 246 A N 2.710 125.517 122.820 -0.023 0.000 2.169 246 A HA 0.006 4.327 4.320 0.002 0.000 0.212 246 A C 1.886 179.358 177.584 -0.187 0.000 1.153 246 A CA 1.358 53.153 52.037 -0.402 0.000 0.756 246 A CB -0.540 18.271 19.000 -0.315 0.000 0.813 246 A HN 0.661 nan 8.150 nan 0.000 0.471 247 T N -4.056 110.452 114.554 -0.077 0.000 2.809 247 T HA 0.321 4.672 4.350 0.002 0.000 0.260 247 T C 1.901 176.591 174.700 -0.016 0.000 1.039 247 T CA 1.574 63.649 62.100 -0.042 0.000 1.141 247 T CB -0.537 68.315 68.868 -0.027 0.000 0.869 247 T HN 1.565 nan 8.240 nan 0.000 0.437 248 G N 1.556 110.362 108.800 0.009 0.000 4.655 248 G HA2 -0.154 3.807 3.960 0.002 0.000 0.220 248 G HA3 -0.154 3.807 3.960 0.002 0.000 0.220 248 G C 0.704 175.639 174.900 0.058 0.000 1.403 248 G CA 0.288 45.413 45.100 0.041 0.000 0.931 248 G HN 1.146 nan 8.290 nan 0.000 0.654 249 G N -0.022 108.805 108.800 0.045 0.000 2.683 249 G HA2 0.608 4.569 3.960 0.002 0.000 0.260 249 G HA3 0.608 4.569 3.960 0.002 0.000 0.260 249 G C 1.453 176.382 174.900 0.048 0.000 1.238 249 G CA 1.811 46.941 45.100 0.050 0.000 0.934 249 G HN 2.343 nan 8.290 nan 0.000 0.534 250 G N -0.450 108.379 108.800 0.050 0.000 2.569 250 G HA2 -0.265 3.696 3.960 0.002 0.000 0.259 250 G HA3 -0.265 3.696 3.960 0.002 0.000 0.259 250 G C 0.746 175.692 174.900 0.077 0.000 1.263 250 G CA 0.639 45.767 45.100 0.047 0.000 0.928 250 G HN 0.793 nan 8.290 nan 0.000 0.572 251 K N -0.583 119.858 120.400 0.067 0.000 2.355 251 K HA 0.325 4.646 4.320 0.002 0.000 0.198 251 K C 2.304 178.958 176.600 0.091 0.000 1.039 251 K CA 0.170 56.516 56.287 0.097 0.000 1.075 251 K CB 0.250 32.800 32.500 0.084 0.000 0.870 251 K HN 0.222 nan 8.250 nan 0.000 0.540 252 L N 1.362 122.623 121.223 0.064 0.000 2.046 252 L HA -0.046 4.295 4.340 0.002 0.000 0.208 252 L C 2.022 178.908 176.870 0.027 0.000 1.077 252 L CA 1.885 56.767 54.840 0.069 0.000 0.747 252 L CB -0.963 41.120 42.059 0.040 0.000 0.896 252 L HN 0.208 nan 8.230 nan 0.000 0.432 253 G N -1.153 107.641 108.800 -0.010 0.000 2.446 253 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 253 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 253 G C 1.523 176.281 174.900 -0.236 0.000 1.168 253 G CA 0.672 45.705 45.100 -0.112 0.000 0.771 253 G HN 0.573 nan 8.290 nan 0.000 0.551 254 G N -0.116 108.579 108.800 -0.174 0.000 2.408 254 G HA2 -0.112 3.849 3.960 0.002 0.000 0.217 254 G HA3 -0.112 3.849 3.960 0.002 0.000 0.217 254 G C 1.791 176.633 174.900 -0.096 0.000 1.150 254 G CA 1.003 45.983 45.100 -0.200 0.000 0.776 254 G HN 0.507 nan 8.290 nan 0.000 0.542 255 Q N -0.243 119.554 119.800 -0.005 0.000 2.096 255 Q HA -0.039 4.302 4.340 0.002 0.000 0.204 255 Q C 2.539 178.492 176.000 -0.078 0.000 0.982 255 Q CA 1.111 56.925 55.803 0.018 0.000 0.850 255 Q CB -0.204 28.620 28.738 0.143 0.000 0.901 255 Q HN 0.537 nan 8.270 nan 0.000 0.422 256 I N 0.339 120.843 120.570 -0.110 0.000 2.202 256 I HA -0.292 3.879 4.170 0.002 0.000 0.242 256 I C 2.097 178.061 176.117 -0.254 0.000 1.091 256 I CA 0.996 62.199 61.300 -0.162 0.000 1.368 256 I CB -0.243 37.676 38.000 -0.135 0.000 1.058 256 I HN 0.206 nan 8.210 nan 0.000 0.410 257 L N 0.056 121.030 121.223 -0.414 0.000 2.042 257 L HA -0.242 4.099 4.340 0.002 0.000 0.210 257 L C 2.615 179.239 176.870 -0.410 0.000 1.076 257 L CA 1.662 56.103 54.840 -0.665 0.000 0.749 257 L CB -1.015 40.131 42.059 -1.522 0.000 0.893 257 L HN 0.285 nan 8.230 nan 0.000 0.432 258 T N -1.054 113.392 114.554 -0.179 0.000 2.777 258 T HA -0.095 4.256 4.350 0.002 0.000 0.266 258 T C 1.224 175.903 174.700 -0.036 0.000 1.040 258 T CA 0.602 62.727 62.100 0.043 0.000 1.141 258 T CB -0.247 68.672 68.868 0.085 0.000 0.868 258 T HN 0.279 nan 8.240 nan 0.000 0.444 262 A N 1.746 124.563 122.820 -0.005 0.000 1.892 262 A HA -0.003 4.318 4.320 0.002 0.000 0.218 262 A C 2.413 179.985 177.584 -0.020 0.000 1.188 262 A CA 2.947 54.977 52.037 -0.012 0.000 0.631 262 A CB -1.168 17.817 19.000 -0.026 0.000 0.822 262 A HN 0.510 nan 8.150 nan 0.000 0.447 263 A N -0.449 122.350 122.820 -0.035 0.000 1.883 263 A HA -0.087 4.234 4.320 0.002 0.000 0.217 263 A C 2.198 179.770 177.584 -0.020 0.000 1.186 263 A CA 1.627 53.642 52.037 -0.036 0.000 0.624 263 A CB -0.705 18.262 19.000 -0.055 0.000 0.822 263 A HN 0.485 nan 8.150 nan 0.000 0.444 264 L N -0.225 120.991 121.223 -0.013 0.000 2.083 264 L HA -0.204 4.137 4.340 0.002 0.000 0.209 264 L C 2.093 178.967 176.870 0.007 0.000 1.083 264 L CA 1.181 56.022 54.840 0.000 0.000 0.752 264 L CB -0.536 41.529 42.059 0.009 0.000 0.899 264 L HN 0.369 nan 8.230 nan 0.000 0.433 265 N N -0.112 118.593 118.700 0.008 0.000 2.396 265 N HA -0.112 4.629 4.740 0.002 0.000 0.180 265 N C 1.607 177.124 175.510 0.012 0.000 1.028 265 N CA 0.734 53.793 53.050 0.014 0.000 0.893 265 N CB -0.047 38.452 38.487 0.020 0.000 0.967 265 N HN 0.329 nan 8.380 nan 0.000 0.440 266 K N 0.563 120.966 120.400 0.005 0.000 2.152 266 K HA -0.039 4.282 4.320 0.002 0.000 0.206 266 K C 1.278 177.882 176.600 0.006 0.000 1.048 266 K CA 1.293 57.582 56.287 0.003 0.000 0.933 266 K CB -0.124 32.374 32.500 -0.004 0.000 0.721 266 K HN 0.239 nan 8.250 nan 0.000 0.447 267 S N -0.175 115.529 115.700 0.007 0.000 2.582 267 S HA 0.318 4.789 4.470 0.002 0.000 0.234 267 S C 0.434 175.042 174.600 0.013 0.000 0.961 267 S CA -0.620 57.586 58.200 0.009 0.000 0.953 267 S CB 0.381 63.585 63.200 0.007 0.000 0.800 267 S HN 0.209 nan 8.310 nan 0.000 0.471 268 A N 1.301 124.131 122.820 0.016 0.000 2.492 268 A HA 0.606 4.927 4.320 0.002 0.000 0.254 268 A C 1.498 179.096 177.584 0.023 0.000 1.091 268 A CA 0.095 52.143 52.037 0.019 0.000 0.768 268 A CB 0.067 19.081 19.000 0.022 0.000 1.028 268 A HN 0.664 nan 8.150 nan 0.000 0.498 269 R N 1.689 122.202 120.500 0.022 0.000 2.112 269 R HA 0.427 4.768 4.340 0.002 0.000 0.216 269 R C 1.003 177.323 176.300 0.034 0.000 1.080 269 R CA 1.992 58.106 56.100 0.024 0.000 0.996 269 R CB -1.192 29.120 30.300 0.019 0.000 0.902 269 R HN 1.252 nan 8.270 nan 0.000 0.449 270 E N -1.057 119.165 120.200 0.036 0.000 2.303 270 E HA 0.626 4.977 4.350 0.002 0.000 0.254 270 E C -0.948 175.703 176.600 0.086 0.000 0.979 270 E CA -0.751 55.684 56.400 0.057 0.000 0.843 270 E CB 0.426 30.151 29.700 0.042 0.000 1.245 270 E HN 0.570 nan 8.360 nan 0.000 0.413 271 Y N 0.736 121.034 120.300 -0.003 0.000 2.359 271 Y HA 0.511 5.062 4.550 0.001 0.000 0.334 271 Y C 0.281 176.173 175.900 -0.013 0.000 1.058 271 Y CA -0.403 57.690 58.100 -0.011 0.000 1.244 271 Y CB 0.380 38.828 38.460 -0.021 0.000 1.187 271 Y HN 0.648 nan 8.280 nan 0.000 0.510 272 S N 5.805 121.081 115.700 -0.707 0.000 2.474 272 S HA 0.396 4.867 4.470 0.002 0.000 0.321 272 S C 1.041 175.025 174.600 -1.026 0.000 1.080 272 S CA -0.927 56.885 58.200 -0.646 0.000 1.106 272 S CB 0.754 63.806 63.200 -0.246 0.000 0.984 272 S HN 0.801 nan 8.310 nan 0.000 0.464 273 R N 1.727 121.643 120.500 -0.974 0.000 2.140 273 R HA -0.172 4.169 4.340 0.002 0.000 0.250 273 R C -0.116 175.749 176.300 -0.725 0.000 1.150 273 R CA 2.419 58.037 56.100 -0.803 0.000 0.966 273 R CB -0.547 29.328 30.300 -0.708 0.000 0.869 273 R HN 0.776 nan 8.270 nan 0.000 0.445 274 Y N -0.601 119.608 120.300 -0.151 0.000 2.681 274 Y HA 0.436 4.986 4.550 0.001 0.000 0.267 274 Y C 0.894 176.777 175.900 -0.029 0.000 1.166 274 Y CA 0.032 58.102 58.100 -0.050 0.000 1.209 274 Y CB 0.600 39.055 38.460 -0.008 0.000 1.161 274 Y HN 0.401 nan 8.280 nan 0.000 0.534 275 G N 0.125 108.925 108.800 -0.000 0.000 2.681 275 G HA2 -0.245 3.716 3.960 0.002 0.000 0.220 275 G HA3 -0.245 3.716 3.960 0.002 0.000 0.220 275 G C -0.144 174.773 174.900 0.029 0.000 1.353 275 G CA -0.408 44.704 45.100 0.021 0.000 0.872 275 G HN 0.326 nan 8.290 nan 0.000 0.557 276 S N -0.510 115.218 115.700 0.046 0.000 2.558 276 S HA 0.365 4.836 4.470 0.002 0.000 0.288 276 S C 2.089 176.731 174.600 0.070 0.000 1.318 276 S CA 1.292 59.520 58.200 0.046 0.000 1.056 276 S CB 0.385 63.614 63.200 0.048 0.000 0.853 276 S HN 2.089 nan 8.310 nan 0.000 0.505 277 T N 1.604 116.191 114.554 0.056 0.000 3.118 277 T HA 0.063 4.414 4.350 0.002 0.000 0.260 277 T C 0.694 175.440 174.700 0.076 0.000 1.139 277 T CA 0.282 62.422 62.100 0.066 0.000 1.085 277 T CB -0.525 68.371 68.868 0.046 0.000 0.934 277 T HN 0.533 nan 8.240 nan 0.000 0.518 278 T N 2.909 117.505 114.554 0.070 0.000 2.752 278 T HA 0.141 4.492 4.350 0.002 0.000 0.295 278 T C -0.196 174.571 174.700 0.111 0.000 0.923 278 T CA -0.264 61.882 62.100 0.075 0.000 1.112 278 T CB 0.074 68.974 68.868 0.052 0.000 0.884 278 T HN 0.510 nan 8.240 nan 0.000 0.525 279 H N 3.335 122.428 119.070 0.038 0.000 2.886 279 H HA 0.240 4.797 4.556 0.001 0.000 0.329 279 H C 0.039 175.445 175.328 0.130 0.000 1.044 279 H CA 0.424 56.513 56.048 0.067 0.000 1.456 279 H CB 0.325 30.104 29.762 0.029 0.000 1.464 279 H HN 0.426 nan 8.280 nan 0.000 0.573 280 K N 4.104 124.236 120.400 -0.447 0.000 2.244 280 K HA 0.253 4.574 4.320 0.002 0.000 0.260 280 K C -0.871 175.401 176.600 -0.547 0.000 0.951 280 K CA -0.933 55.164 56.287 -0.317 0.000 0.826 280 K CB 1.777 34.135 32.500 -0.237 0.000 1.108 280 K HN 0.498 nan 8.250 nan 0.000 0.433 281 Q N 2.070 121.652 119.800 -0.363 0.000 2.340 281 Q HA 0.419 4.760 4.340 0.002 0.000 0.268 281 Q C -1.688 174.036 176.000 -0.460 0.000 1.031 281 Q CA -0.738 54.839 55.803 -0.377 0.000 0.804 281 Q CB 1.922 30.518 28.738 -0.237 0.000 1.286 281 Q HN 0.373 nan 8.270 nan 0.000 0.448 282 V N 4.993 124.636 119.914 -0.451 0.000 2.409 282 V HA 0.418 4.539 4.120 0.002 0.000 0.291 282 V C -1.175 174.650 176.094 -0.448 0.000 1.020 282 V CA -0.696 61.361 62.300 -0.405 0.000 0.848 282 V CB 1.000 32.650 31.823 -0.288 0.000 0.990 282 V HN 0.717 nan 8.190 nan 0.000 0.430 283 Y N 4.744 124.852 120.300 -0.320 0.000 2.335 283 Y HA 0.515 5.066 4.550 0.002 0.000 0.339 283 Y C 0.310 176.225 175.900 0.026 0.000 0.987 283 Y CA -0.907 57.089 58.100 -0.174 0.000 1.140 283 Y CB 1.434 39.637 38.460 -0.429 0.000 1.173 283 Y HN 0.445 nan 8.280 nan 0.000 0.486 284 L N 5.946 127.346 121.223 0.295 0.000 2.302 284 L HA 0.138 4.479 4.340 0.002 0.000 0.285 284 L C 0.120 177.202 176.870 0.354 0.000 1.090 284 L CA -0.441 54.551 54.840 0.252 0.000 0.866 284 L CB -0.096 42.063 42.059 0.166 0.000 1.244 284 L HN 0.793 nan 8.230 nan 0.000 0.435 285 Y N 1.030 121.483 120.300 0.255 0.000 2.467 285 Y HA 0.625 5.176 4.550 0.002 0.000 0.250 285 Y C 0.632 176.670 175.900 0.229 0.000 1.155 285 Y CA -0.585 57.698 58.100 0.304 0.000 1.249 285 Y CB 0.438 39.092 38.460 0.322 0.000 1.146 285 Y HN 0.323 nan 8.280 nan 0.000 0.524 286 G N -0.684 107.898 108.800 -0.364 0.000 2.766 286 G HA2 0.473 4.434 3.960 0.002 0.000 0.288 286 G HA3 0.473 4.434 3.960 0.002 0.000 0.288 286 G C -0.575 174.264 174.900 -0.101 0.000 1.408 286 G CA -0.825 44.118 45.100 -0.262 0.000 0.852 286 G HN 0.351 nan 8.290 nan 0.000 0.487 287 G N -0.467 108.301 108.800 -0.054 0.000 4.803 287 G HA2 0.382 4.343 3.960 0.002 0.000 0.266 287 G HA3 0.382 4.343 3.960 0.002 0.000 0.266 287 G C 1.046 175.941 174.900 -0.008 0.000 1.111 287 G CA -0.261 44.834 45.100 -0.010 0.000 0.874 287 G HN 0.422 nan 8.290 nan 0.000 0.555 288 L N -0.537 120.668 121.223 -0.031 0.000 2.127 288 L HA 0.005 4.346 4.340 0.002 0.000 0.211 288 L C 0.886 177.752 176.870 -0.007 0.000 1.089 288 L CA 0.953 55.782 54.840 -0.017 0.000 0.757 288 L CB 0.089 42.130 42.059 -0.031 0.000 0.899 288 L HN 0.204 nan 8.230 nan 0.000 0.434 289 D N -0.270 120.126 120.400 -0.007 0.000 2.373 289 D HA 0.067 4.708 4.640 0.002 0.000 0.227 289 D C 0.927 177.234 176.300 0.011 0.000 1.091 289 D CA -0.143 53.857 54.000 -0.001 0.000 0.840 289 D CB 1.430 42.228 40.800 -0.003 0.000 1.060 289 D HN 0.035 nan 8.370 nan 0.000 0.502 290 T N -0.004 114.557 114.554 0.012 0.000 3.129 290 T HA 0.073 4.424 4.350 0.002 0.000 0.251 290 T C 1.053 175.765 174.700 0.020 0.000 1.117 290 T CA -0.276 61.835 62.100 0.019 0.000 1.034 290 T CB -0.269 68.609 68.868 0.018 0.000 0.968 290 T HN 0.282 nan 8.240 nan 0.000 0.526 291 S N 1.616 117.327 115.700 0.017 0.000 2.608 291 S HA 0.412 4.883 4.470 0.002 0.000 0.261 291 S C -2.724 171.893 174.600 0.028 0.000 1.314 291 S CA -1.221 56.989 58.200 0.018 0.000 0.992 291 S CB 0.007 63.215 63.200 0.013 0.000 0.935 291 S HN 0.102 nan 8.310 nan 0.000 0.564 292 P HA 0.164 nan 4.420 nan 0.000 0.266 292 P C -0.432 176.897 177.300 0.049 0.000 1.195 292 P CA 0.001 63.121 63.100 0.033 0.000 0.768 292 P CB 0.043 31.753 31.700 0.017 0.000 0.838 293 T N 2.923 117.522 114.554 0.075 0.000 2.888 293 T HA 0.170 4.521 4.350 0.002 0.000 0.301 293 T C 0.030 174.788 174.700 0.096 0.000 1.001 293 T CA 0.218 62.393 62.100 0.126 0.000 1.147 293 T CB 0.013 68.996 68.868 0.192 0.000 0.931 293 T HN 0.450 nan 8.240 nan 0.000 0.541 294 E N 2.526 122.804 120.200 0.130 0.000 2.304 294 E HA 0.538 4.889 4.350 0.002 0.000 0.277 294 E C -1.570 175.116 176.600 0.144 0.000 0.898 294 E CA -0.888 55.519 56.400 0.011 0.000 0.764 294 E CB 1.209 30.910 29.700 0.002 0.000 1.216 294 E HN 0.586 nan 8.360 nan 0.000 0.419 295 F N 1.060 121.017 119.950 0.012 0.000 2.665 295 F HA 0.531 5.059 4.527 0.002 0.000 0.308 295 F C -0.958 174.827 175.800 -0.024 0.000 1.112 295 F CA -1.222 56.784 58.000 0.010 0.000 0.972 295 F CB 0.779 39.797 39.000 0.031 0.000 1.295 295 F HN 0.148 nan 8.300 nan 0.000 0.440 296 N N 1.190 119.979 118.700 0.149 0.000 2.515 296 N HA 0.363 5.104 4.740 0.002 0.000 0.279 296 N C -0.740 174.744 175.510 -0.042 0.000 1.164 296 N CA -0.548 52.511 53.050 0.015 0.000 0.982 296 N CB 1.443 39.923 38.487 -0.011 0.000 1.170 296 N HN 0.659 nan 8.380 nan 0.000 0.474 297 R N 1.706 122.038 120.500 -0.280 0.000 3.256 297 R HA 0.266 4.607 4.340 0.002 0.000 0.263 297 R C -0.428 175.436 176.300 -0.727 0.000 1.388 297 R CA -0.290 55.342 56.100 -0.781 0.000 1.580 297 R CB -0.046 29.987 30.300 -0.445 0.000 1.255 297 R HN 0.302 nan 8.270 nan 0.000 0.640 298 N N 1.771 120.065 118.700 -0.676 0.000 2.635 298 N HA 0.083 4.824 4.740 0.002 0.000 0.307 298 N C -0.752 174.648 175.510 -0.184 0.000 1.433 298 N CA -0.001 52.868 53.050 -0.302 0.000 0.973 298 N CB 0.532 38.956 38.487 -0.105 0.000 1.304 298 N HN 0.402 nan 8.380 nan 0.000 0.507 299 F N -2.298 117.591 119.950 -0.101 0.000 2.837 299 F HA 0.530 5.058 4.527 0.001 0.000 0.328 299 F C 0.828 176.620 175.800 -0.015 0.000 1.173 299 F CA -0.909 57.033 58.000 -0.097 0.000 1.160 299 F CB -0.075 38.813 39.000 -0.186 0.000 1.115 299 F HN 0.023 nan 8.300 nan 0.000 0.512 303 W N 0.582 121.881 121.300 -0.001 0.000 3.137 303 W HA 0.817 5.477 4.660 0.001 0.000 0.324 303 W C -0.301 176.169 176.519 -0.081 0.000 1.253 303 W CA -0.759 56.440 57.345 -0.243 0.000 1.183 303 W CB 0.943 30.336 29.460 -0.111 0.000 1.424 303 W HN 1.141 nan 8.180 nan 0.000 0.566 307 G N -1.682 107.315 108.800 0.328 0.000 2.539 307 G HA2 0.484 4.445 3.960 0.002 0.000 0.258 307 G HA3 0.484 4.445 3.960 0.002 0.000 0.258 307 G C -1.283 173.901 174.900 0.472 0.000 1.202 307 G CA -0.306 45.006 45.100 0.354 0.000 0.851 307 G HN 0.909 nan 8.290 nan 0.000 0.556 308 W N 1.318 122.748 121.300 0.218 0.000 3.097 308 W HA 0.647 5.308 4.660 0.001 0.000 0.335 308 W C -1.504 175.109 176.519 0.156 0.000 1.114 308 W CA -0.810 56.592 57.345 0.096 0.000 1.231 308 W CB 1.586 31.045 29.460 -0.000 0.000 1.388 308 W HN 0.397 nan 8.180 nan 0.000 0.485 309 L N 6.558 127.700 121.223 -0.134 0.000 2.422 309 L HA 0.286 4.627 4.340 0.002 0.000 0.264 309 L C 0.709 177.306 176.870 -0.455 0.000 0.984 309 L CA -0.946 53.865 54.840 -0.048 0.000 0.819 309 L CB 2.303 44.381 42.059 0.032 0.000 1.330 309 L HN 0.632 nan 8.230 nan 0.000 0.410 310 L N 2.410 123.601 121.223 -0.054 0.000 1.989 310 L HA -0.151 4.190 4.340 0.002 0.000 0.211 310 L C 1.812 178.639 176.870 -0.073 0.000 1.071 310 L CA 2.287 57.099 54.840 -0.046 0.000 0.749 310 L CB -0.396 41.779 42.059 0.194 0.000 0.890 310 L HN 0.548 nan 8.230 nan 0.000 0.431 311 F N -0.075 119.848 119.950 -0.044 0.000 2.134 311 F HA -0.059 4.469 4.527 0.002 0.000 0.299 311 F C -0.286 175.459 175.800 -0.092 0.000 1.097 311 F CA 1.613 59.587 58.000 -0.044 0.000 1.264 311 F CB -2.102 36.876 39.000 -0.036 0.000 1.001 311 F HN 0.199 nan 8.300 nan 0.000 0.479 312 P HA -0.219 nan 4.420 nan 0.000 0.216 312 P C 1.745 178.955 177.300 -0.149 0.000 1.150 312 P CA 1.339 64.398 63.100 -0.070 0.000 0.837 312 P CB -0.324 31.322 31.700 -0.090 0.000 0.786 313 F N 0.640 120.352 119.950 -0.396 0.000 2.095 313 F HA -0.186 4.342 4.527 0.002 0.000 0.298 313 F C 1.950 177.624 175.800 -0.210 0.000 1.104 313 F CA 1.568 59.334 58.000 -0.389 0.000 1.232 313 F CB -1.109 37.517 39.000 -0.625 0.000 0.987 313 F HN -0.266 nan 8.300 nan 0.000 0.475 314 L N 0.149 121.124 121.223 -0.413 0.000 2.083 314 L HA -0.226 4.115 4.340 0.002 0.000 0.209 314 L C 2.681 179.341 176.870 -0.350 0.000 1.083 314 L CA 1.750 56.306 54.840 -0.472 0.000 0.752 314 L CB -0.901 40.971 42.059 -0.312 0.000 0.899 314 L HN 0.360 nan 8.230 nan 0.000 0.433 315 Q N 0.685 120.347 119.800 -0.230 0.000 2.119 315 Q HA -0.257 4.084 4.340 0.002 0.000 0.201 315 Q C 2.185 178.079 176.000 -0.176 0.000 0.972 315 Q CA 1.552 57.265 55.803 -0.150 0.000 0.847 315 Q CB 0.130 28.822 28.738 -0.077 0.000 0.903 315 Q HN 0.357 nan 8.270 nan 0.000 0.433 316 K N 0.530 120.793 120.400 -0.228 0.000 2.057 316 K HA -0.111 4.210 4.320 0.002 0.000 0.206 316 K C 2.108 178.578 176.600 -0.216 0.000 1.050 316 K CA 1.463 57.636 56.287 -0.191 0.000 0.935 316 K CB -0.162 32.240 32.500 -0.162 0.000 0.715 316 K HN 0.477 nan 8.250 nan 0.000 0.439 317 I N -2.808 117.547 120.570 -0.359 0.000 3.059 317 I HA 0.211 4.382 4.170 0.002 0.000 0.270 317 I C 0.778 176.777 176.117 -0.197 0.000 1.238 317 I CA 0.353 61.477 61.300 -0.294 0.000 1.478 317 I CB -0.351 37.385 38.000 -0.440 0.000 1.097 317 I HN 0.176 nan 8.210 nan 0.000 0.455 318 G N 1.557 110.239 108.800 -0.196 0.000 2.746 318 G HA2 -0.227 3.734 3.960 0.002 0.000 0.685 318 G HA3 -0.227 3.734 3.960 0.002 0.000 0.685 318 G C 0.153 174.984 174.900 -0.116 0.000 1.350 318 G CA -0.050 44.973 45.100 -0.128 0.000 0.837 318 G HN 0.337 nan 8.290 nan 0.000 0.564 319 R N -0.012 120.440 120.500 -0.080 0.000 2.115 319 R HA -0.007 4.334 4.340 0.002 0.000 0.226 319 R C 2.418 178.686 176.300 -0.055 0.000 1.100 319 R CA 1.655 57.717 56.100 -0.064 0.000 0.980 319 R CB -0.133 30.143 30.300 -0.041 0.000 0.875 319 R HN 0.604 nan 8.270 nan 0.000 0.445 320 E N 0.354 120.524 120.200 -0.050 0.000 2.047 320 E HA -0.194 4.157 4.350 0.002 0.000 0.191 320 E C 1.909 178.482 176.600 -0.044 0.000 0.987 320 E CA 1.059 57.436 56.400 -0.039 0.000 0.799 320 E CB -0.145 29.535 29.700 -0.032 0.000 0.752 320 E HN 0.056 nan 8.360 nan 0.000 0.449 321 R N 1.275 121.740 120.500 -0.058 0.000 2.092 321 R HA 0.018 4.359 4.340 0.002 0.000 0.231 321 R C 2.099 178.360 176.300 -0.065 0.000 1.119 321 R CA 1.550 57.615 56.100 -0.057 0.000 0.970 321 R CB -0.814 29.443 30.300 -0.071 0.000 0.864 321 R HN 0.136 nan 8.270 nan 0.000 0.440 322 A N 0.755 123.519 122.820 -0.094 0.000 1.908 322 A HA -0.198 4.123 4.320 0.002 0.000 0.218 322 A C 1.847 179.397 177.584 -0.056 0.000 1.181 322 A CA 1.899 53.884 52.037 -0.087 0.000 0.627 322 A CB -0.699 18.236 19.000 -0.109 0.000 0.818 322 A HN 0.432 nan 8.150 nan 0.000 0.445 323 N N 0.303 118.974 118.700 -0.047 0.000 2.166 323 N HA -0.083 4.658 4.740 0.002 0.000 0.186 323 N C 1.849 177.332 175.510 -0.044 0.000 1.019 323 N CA 1.510 54.536 53.050 -0.040 0.000 0.856 323 N CB -0.569 37.900 38.487 -0.029 0.000 0.993 323 N HN 0.479 nan 8.380 nan 0.000 0.426 324 A N 1.208 124.007 122.820 -0.036 0.000 1.902 324 A HA -0.050 4.271 4.320 0.002 0.000 0.217 324 A C 2.338 179.900 177.584 -0.035 0.000 1.181 324 A CA 0.854 52.874 52.037 -0.028 0.000 0.623 324 A CB -0.647 18.343 19.000 -0.016 0.000 0.818 324 A HN 0.204 nan 8.150 nan 0.000 0.443 325 L N -0.698 120.503 121.223 -0.037 0.000 2.017 325 L HA -0.216 4.125 4.340 0.002 0.000 0.208 325 L C 2.570 179.362 176.870 -0.130 0.000 1.073 325 L CA 1.868 56.676 54.840 -0.053 0.000 0.745 325 L CB -0.647 41.404 42.059 -0.013 0.000 0.894 325 L HN 0.378 nan 8.230 nan 0.000 0.432 326 K N -0.399 119.920 120.400 -0.135 0.000 2.103 326 K HA -0.199 4.122 4.320 0.002 0.000 0.207 326 K C 2.276 178.771 176.600 -0.175 0.000 1.048 326 K CA 1.509 57.678 56.287 -0.197 0.000 0.930 326 K CB -0.213 32.194 32.500 -0.154 0.000 0.716 326 K HN 0.213 nan 8.250 nan 0.000 0.444 327 Q N 0.353 120.088 119.800 -0.108 0.000 2.084 327 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 327 Q C 2.147 178.105 176.000 -0.071 0.000 0.978 327 Q CA 1.687 57.444 55.803 -0.076 0.000 0.844 327 Q CB -0.331 28.380 28.738 -0.044 0.000 0.898 327 Q HN 0.426 nan 8.270 nan 0.000 0.426 328 R N -0.109 120.350 120.500 -0.069 0.000 2.081 328 R HA -0.108 4.233 4.340 0.002 0.000 0.235 328 R C 2.215 178.478 176.300 -0.062 0.000 1.131 328 R CA 1.574 57.663 56.100 -0.019 0.000 0.960 328 R CB -0.334 29.986 30.300 0.032 0.000 0.856 328 R HN 0.338 nan 8.270 nan 0.000 0.436 329 V N 0.247 119.974 119.914 -0.312 0.000 2.358 329 V HA -0.207 3.914 4.120 0.002 0.000 0.246 329 V C 2.367 178.324 176.094 -0.230 0.000 1.047 329 V CA 1.560 63.505 62.300 -0.591 0.000 1.035 329 V CB -0.226 31.133 31.823 -0.773 0.000 0.658 329 V HN 0.190 nan 8.190 nan 0.000 0.452 330 V N 0.437 120.244 119.914 -0.178 0.000 2.332 330 V HA -0.267 3.854 4.120 0.002 0.000 0.248 330 V C 2.682 178.759 176.094 -0.030 0.000 1.055 330 V CA 2.115 64.355 62.300 -0.099 0.000 1.038 330 V CB -1.088 30.678 31.823 -0.094 0.000 0.651 330 V HN 0.567 nan 8.190 nan 0.000 0.450 331 A N -0.619 122.196 122.820 -0.009 0.000 1.968 331 A HA -0.132 4.189 4.320 0.002 0.000 0.217 331 A C 1.842 179.460 177.584 0.056 0.000 1.169 331 A CA 1.374 53.423 52.037 0.021 0.000 0.638 331 A CB -0.233 18.780 19.000 0.022 0.000 0.812 331 A HN 0.640 nan 8.150 nan 0.000 0.446 332 E N -0.768 119.504 120.200 0.122 0.000 2.585 332 E HA 0.192 4.543 4.350 0.002 0.000 0.206 332 E C 0.895 177.631 176.600 0.226 0.000 1.007 332 E CA -0.416 56.088 56.400 0.174 0.000 1.028 332 E CB 0.332 30.172 29.700 0.233 0.000 1.087 332 E HN 0.381 nan 8.360 nan 0.000 0.455 333 L N 1.193 122.499 121.223 0.138 0.000 2.042 333 L HA -0.184 4.157 4.340 0.002 0.000 0.210 333 L C 1.529 178.458 176.870 0.097 0.000 1.076 333 L CA 2.011 56.919 54.840 0.113 0.000 0.749 333 L CB 0.072 42.150 42.059 0.030 0.000 0.893 333 L HN -0.059 nan 8.230 nan 0.000 0.432 334 K N -1.819 118.619 120.400 0.063 0.000 2.404 334 K HA 0.086 4.407 4.320 0.002 0.000 0.194 334 K C 1.208 177.826 176.600 0.030 0.000 1.023 334 K CA 0.752 57.065 56.287 0.043 0.000 1.094 334 K CB 0.200 32.722 32.500 0.038 0.000 0.841 334 K HN 0.596 nan 8.250 nan 0.000 0.523 335 T N -3.304 111.261 114.554 0.018 0.000 3.330 335 T HA 0.006 4.357 4.350 0.002 0.000 0.185 335 T C 1.941 176.583 174.700 -0.096 0.000 0.874 335 T CA 0.255 62.342 62.100 -0.022 0.000 1.268 335 T CB -0.518 68.337 68.868 -0.021 0.000 1.866 335 T HN -0.204 nan 8.240 nan 0.000 0.395 336 T N 1.773 116.212 114.554 -0.191 0.000 2.737 336 T HA 0.008 4.359 4.350 0.002 0.000 0.269 336 T C 0.785 175.090 174.700 -0.658 0.000 1.040 336 T CA 1.456 63.259 62.100 -0.495 0.000 1.142 336 T CB -0.548 67.857 68.868 -0.773 0.000 0.861 336 T HN 0.403 nan 8.240 nan 0.000 0.456 337 F N 1.080 120.990 119.950 -0.067 0.000 2.684 337 F HA 0.578 5.106 4.527 0.002 0.000 0.298 337 F C 1.051 176.783 175.800 -0.114 0.000 1.120 337 F CA -1.334 56.614 58.000 -0.087 0.000 1.332 337 F CB -0.429 38.522 39.000 -0.083 0.000 0.986 337 F HN 0.021 nan 8.300 nan 0.000 0.524 338 A N 0.217 123.010 122.820 -0.046 0.000 2.498 338 A HA 0.478 4.799 4.320 0.002 0.000 0.239 338 A C 0.518 177.863 177.584 -0.398 0.000 1.068 338 A CA 0.185 52.125 52.037 -0.161 0.000 0.766 338 A CB 0.122 19.055 19.000 -0.112 0.000 1.003 338 A HN 0.196 nan 8.150 nan 0.000 0.497 339 S N 1.079 116.478 115.700 -0.502 0.000 2.532 339 S HA 0.612 5.083 4.470 0.002 0.000 0.301 339 S C -0.801 173.193 174.600 -1.010 0.000 1.083 339 S CA -0.621 57.160 58.200 -0.698 0.000 1.025 339 S CB 0.768 63.659 63.200 -0.515 0.000 1.056 339 S HN 0.723 nan 8.310 nan 0.000 0.494 340 H N 1.454 120.250 119.070 -0.457 0.000 2.495 340 H HA 0.462 5.019 4.556 0.002 0.000 0.348 340 H C -1.354 173.680 175.328 -0.490 0.000 1.113 340 H CA -0.314 55.512 56.048 -0.369 0.000 1.195 340 H CB 0.909 30.584 29.762 -0.146 0.000 1.521 340 H HN 0.529 nan 8.280 nan 0.000 0.509 341 Y N -0.147 120.234 120.300 0.135 0.000 2.462 341 Y HA 0.117 4.668 4.550 0.002 0.000 0.346 341 Y C 1.403 177.335 175.900 0.054 0.000 0.976 341 Y CA -0.853 57.300 58.100 0.087 0.000 1.044 341 Y CB 1.875 40.358 38.460 0.038 0.000 1.230 341 Y HN 0.595 nan 8.280 nan 0.000 0.455 342 S N 0.537 116.359 115.700 0.204 0.000 2.470 342 S HA 0.135 4.606 4.470 0.002 0.000 0.225 342 S C 0.323 174.877 174.600 -0.076 0.000 1.006 342 S CA 0.315 58.572 58.200 0.094 0.000 0.934 342 S CB 0.267 63.572 63.200 0.174 0.000 0.778 342 S HN 0.644 nan 8.310 nan 0.000 0.517 343 K N 0.375 120.626 120.400 -0.249 0.000 2.562 343 K HA 0.329 4.650 4.320 0.002 0.000 0.267 343 K C -2.174 174.197 176.600 -0.382 0.000 0.938 343 K CA -0.418 55.603 56.287 -0.444 0.000 0.840 343 K CB 1.975 33.914 32.500 -0.935 0.000 1.390 343 K HN 0.156 nan 8.250 nan 0.000 0.428 344 E N 4.885 124.930 120.200 -0.259 0.000 2.158 344 E HA 0.432 4.783 4.350 0.002 0.000 0.271 344 E C -0.884 175.607 176.600 -0.182 0.000 0.911 344 E CA -0.763 55.508 56.400 -0.215 0.000 0.767 344 E CB 0.878 30.487 29.700 -0.152 0.000 1.120 344 E HN 0.525 nan 8.360 nan 0.000 0.405 345 I N 0.707 121.180 120.570 -0.162 0.000 2.892 345 I HA 0.568 4.739 4.170 0.002 0.000 0.306 345 I C 0.026 176.087 176.117 -0.093 0.000 1.078 345 I CA -1.027 60.215 61.300 -0.096 0.000 1.032 345 I CB 1.984 39.968 38.000 -0.025 0.000 1.229 345 I HN 0.466 nan 8.210 nan 0.000 0.435 346 S N 3.428 119.093 115.700 -0.059 0.000 2.624 346 S HA 0.382 4.853 4.470 0.002 0.000 0.263 346 S C 0.972 175.533 174.600 -0.064 0.000 1.287 346 S CA -0.755 57.410 58.200 -0.058 0.000 0.990 346 S CB 1.251 64.432 63.200 -0.032 0.000 0.950 346 S HN 0.775 nan 8.310 nan 0.000 0.561 347 L N 0.814 121.999 121.223 -0.062 0.000 2.012 347 L HA -0.132 4.209 4.340 0.002 0.000 0.210 347 L C 3.089 179.949 176.870 -0.016 0.000 1.073 347 L CA 1.761 56.568 54.840 -0.055 0.000 0.748 347 L CB -1.173 40.868 42.059 -0.030 0.000 0.891 347 L HN 0.958 nan 8.230 nan 0.000 0.431 348 A N -0.172 122.648 122.820 0.000 0.000 1.908 348 A HA -0.244 4.077 4.320 0.002 0.000 0.218 348 A C 2.103 179.712 177.584 0.041 0.000 1.181 348 A CA 1.783 53.833 52.037 0.022 0.000 0.627 348 A CB -0.489 18.523 19.000 0.019 0.000 0.818 348 A HN 0.474 nan 8.150 nan 0.000 0.445 349 E N -0.336 119.887 120.200 0.038 0.000 2.265 349 E HA -0.097 4.254 4.350 0.002 0.000 0.196 349 E C 1.807 178.488 176.600 0.136 0.000 0.996 349 E CA 0.942 57.388 56.400 0.076 0.000 0.832 349 E CB -0.242 29.495 29.700 0.062 0.000 0.756 349 E HN 0.434 nan 8.360 nan 0.000 0.491 350 V N 1.183 121.151 119.914 0.090 0.000 2.469 350 V HA -0.226 3.895 4.120 0.002 0.000 0.251 350 V C 1.825 178.077 176.094 0.264 0.000 1.064 350 V CA 1.376 63.763 62.300 0.146 0.000 1.066 350 V CB -0.311 31.487 31.823 -0.041 0.000 0.667 350 V HN 0.329 nan 8.190 nan 0.000 0.461 351 L N -0.162 121.159 121.223 0.164 0.000 2.741 351 L HA 0.277 4.618 4.340 0.002 0.000 0.237 351 L C 0.469 177.407 176.870 0.113 0.000 1.178 351 L CA -0.100 54.832 54.840 0.153 0.000 0.973 351 L CB -0.045 42.080 42.059 0.109 0.000 1.255 351 L HN 0.256 nan 8.230 nan 0.000 0.498 352 D N 0.975 121.446 120.400 0.117 0.000 2.295 352 D HA 0.105 4.746 4.640 0.002 0.000 0.248 352 D C 1.150 177.478 176.300 0.047 0.000 1.154 352 D CA -0.141 53.906 54.000 0.077 0.000 0.857 352 D CB 1.682 42.533 40.800 0.086 0.000 1.117 352 D HN 0.092 nan 8.370 nan 0.000 0.468 353 L N 2.521 123.751 121.223 0.010 0.000 2.127 353 L HA -0.128 4.213 4.340 0.002 0.000 0.211 353 L C 1.046 177.879 176.870 -0.062 0.000 1.089 353 L CA 0.755 55.570 54.840 -0.040 0.000 0.757 353 L CB -0.265 41.771 42.059 -0.039 0.000 0.899 353 L HN 0.383 nan 8.230 nan 0.000 0.434 357 A N 1.025 123.629 122.820 -0.360 0.000 1.948 357 A HA -0.129 4.192 4.320 0.002 0.000 0.220 357 A C 2.135 179.585 177.584 -0.224 0.000 1.177 357 A CA 2.516 54.405 52.037 -0.247 0.000 0.636 357 A CB -0.561 18.352 19.000 -0.145 0.000 0.815 357 A HN 0.244 nan 8.150 nan 0.000 0.449 358 V N -0.900 118.877 119.914 -0.228 0.000 2.300 358 V HA -0.177 3.944 4.120 0.002 0.000 0.241 358 V C 2.470 178.416 176.094 -0.247 0.000 1.034 358 V CA 1.693 63.890 62.300 -0.172 0.000 1.021 358 V CB -1.289 30.497 31.823 -0.062 0.000 0.662 358 V HN 0.814 nan 8.190 nan 0.000 0.458 359 Y N 1.071 121.092 120.300 -0.466 0.000 2.352 359 Y HA -0.040 4.511 4.550 0.002 0.000 0.292 359 Y C 1.834 177.640 175.900 -0.157 0.000 1.136 359 Y CA 1.404 59.210 58.100 -0.491 0.000 1.227 359 Y CB -1.064 36.922 38.460 -0.790 0.000 0.991 359 Y HN 0.311 nan 8.280 nan 0.000 0.545 360 N N 0.823 119.386 118.700 -0.228 0.000 2.515 360 N HA -0.036 4.705 4.740 0.002 0.000 0.191 360 N C 0.971 176.455 175.510 -0.042 0.000 1.182 360 N CA 0.315 53.334 53.050 -0.051 0.000 0.879 360 N CB -0.207 38.142 38.487 -0.229 0.000 0.984 360 N HN 0.501 nan 8.380 nan 0.000 0.453 361 K N -0.084 120.285 120.400 -0.050 0.000 2.296 361 K HA 0.088 4.409 4.320 0.002 0.000 0.200 361 K C 0.132 176.744 176.600 0.019 0.000 1.048 361 K CA 0.139 56.413 56.287 -0.022 0.000 0.966 361 K CB 0.214 32.698 32.500 -0.027 0.000 0.754 361 K HN -0.034 nan 8.250 nan 0.000 0.466 362 R N -0.326 120.206 120.500 0.053 0.000 3.516 362 R HA -0.177 4.164 4.340 0.002 0.000 0.271 362 R C -0.552 175.781 176.300 0.054 0.000 1.098 362 R CA 0.576 56.718 56.100 0.070 0.000 0.732 362 R CB -2.444 27.896 30.300 0.068 0.000 1.152 362 R HN 0.326 nan 8.270 nan 0.000 0.455 363 A N 0.009 122.859 122.820 0.050 0.000 2.371 363 A HA 0.423 4.744 4.320 0.002 0.000 0.257 363 A C 0.516 178.137 177.584 0.062 0.000 1.089 363 A CA 0.031 52.095 52.037 0.045 0.000 0.794 363 A CB 0.442 19.465 19.000 0.040 0.000 1.029 363 A HN 0.248 nan 8.150 nan 0.000 0.488 364 T N 1.527 116.110 114.554 0.048 0.000 2.905 364 T HA 0.367 4.718 4.350 0.002 0.000 0.299 364 T C 1.533 176.273 174.700 0.066 0.000 1.024 364 T CA 1.570 63.702 62.100 0.052 0.000 1.151 364 T CB 0.197 69.086 68.868 0.035 0.000 0.987 364 T HN 2.040 nan 8.240 nan 0.000 0.535 365 G N 2.480 111.327 108.800 0.077 0.000 2.168 365 G HA2 -0.280 3.681 3.960 0.002 0.000 0.263 365 G HA3 -0.280 3.681 3.960 0.002 0.000 0.263 365 G C 0.273 175.252 174.900 0.132 0.000 0.977 365 G CA 0.299 45.453 45.100 0.089 0.000 0.659 365 G HN 0.701 nan 8.290 nan 0.000 0.533 366 E N -0.346 119.948 120.200 0.156 0.000 3.167 366 E HA 0.328 4.679 4.350 0.002 0.000 0.210 366 E C 0.268 177.045 176.600 0.296 0.000 1.004 366 E CA -0.120 56.421 56.400 0.235 0.000 1.256 366 E CB 0.868 30.672 29.700 0.174 0.000 1.193 366 E HN 0.647 nan 8.360 nan 0.000 0.448 367 K N 0.823 121.404 120.400 0.302 0.000 2.249 367 K HA 0.287 4.608 4.320 0.002 0.000 0.280 367 K C -0.912 176.027 176.600 0.565 0.000 1.033 367 K CA -0.385 56.120 56.287 0.363 0.000 0.946 367 K CB 0.481 33.159 32.500 0.295 0.000 1.005 367 K HN 0.099 nan 8.250 nan 0.000 0.469 368 Y N 2.821 123.209 120.300 0.147 0.000 2.387 368 Y HA 0.339 4.890 4.550 0.002 0.000 0.330 368 Y C -0.142 175.699 175.900 -0.098 0.000 1.133 368 Y CA -1.127 56.991 58.100 0.031 0.000 1.152 368 Y CB 1.275 39.688 38.460 -0.079 0.000 1.215 368 Y HN 0.451 nan 8.280 nan 0.000 0.466 369 L N 4.237 125.354 121.223 -0.177 0.000 2.307 369 L HA 0.591 4.932 4.340 0.002 0.000 0.284 369 L C -0.962 175.732 176.870 -0.292 0.000 1.023 369 L CA -0.374 54.205 54.840 -0.435 0.000 0.810 369 L CB 0.765 42.339 42.059 -0.809 0.000 1.231 369 L HN 0.467 nan 8.230 nan 0.000 0.423 370 I N 4.544 124.941 120.570 -0.288 0.000 2.331 370 I HA 0.311 4.482 4.170 0.002 0.000 0.292 370 I C -0.266 175.731 176.117 -0.199 0.000 0.998 370 I CA -0.466 60.672 61.300 -0.270 0.000 1.267 370 I CB 1.259 39.003 38.000 -0.426 0.000 1.386 370 I HN 0.581 nan 8.210 nan 0.000 0.476 371 N N 8.848 127.452 118.700 -0.160 0.000 2.621 371 N HA 0.316 5.057 4.740 0.002 0.000 0.237 371 N C -2.125 173.320 175.510 -0.108 0.000 0.997 371 N CA -2.462 50.514 53.050 -0.122 0.000 0.918 371 N CB 1.553 39.977 38.487 -0.106 0.000 1.122 371 N HN 0.171 nan 8.380 nan 0.000 0.510 372 P HA -0.027 nan 4.420 nan 0.000 0.221 372 P C 0.266 177.506 177.300 -0.099 0.000 1.145 372 P CA 1.046 64.091 63.100 -0.092 0.000 0.795 372 P CB 0.344 31.997 31.700 -0.079 0.000 0.775 373 N N -1.214 117.419 118.700 -0.112 0.000 2.203 373 N HA 0.018 4.759 4.740 0.002 0.000 0.207 373 N C 0.359 175.829 175.510 -0.067 0.000 1.130 373 N CA -0.041 52.947 53.050 -0.104 0.000 0.861 373 N CB 0.185 38.585 38.487 -0.145 0.000 1.005 373 N HN 0.195 nan 8.380 nan 0.000 0.507 374 K N 0.646 121.007 120.400 -0.064 0.000 2.419 374 K HA 0.048 4.369 4.320 0.002 0.000 0.282 374 K C 0.866 177.445 176.600 -0.034 0.000 1.056 374 K CA 0.744 57.001 56.287 -0.049 0.000 1.035 374 K CB 0.040 32.506 32.500 -0.057 0.000 0.921 374 K HN 0.300 nan 8.250 nan 0.000 0.472 375 G N 3.257 112.043 108.800 -0.024 0.000 2.148 375 G HA2 -0.256 3.705 3.960 0.002 0.000 0.254 375 G HA3 -0.256 3.705 3.960 0.002 0.000 0.254 375 G C -0.109 174.788 174.900 -0.006 0.000 0.981 375 G CA 0.423 45.516 45.100 -0.013 0.000 0.670 375 G HN 0.509 nan 8.290 nan 0.000 0.528 376 L N 0.000 121.218 121.223 -0.008 0.000 2.949 376 L HA 0.000 4.341 4.340 0.002 0.000 0.249 376 L CA 0.000 54.843 54.840 0.004 0.000 0.813 376 L CB 0.000 42.059 42.059 0.000 0.000 0.961 376 L HN 0.000 nan 8.230 nan 0.000 0.502