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 2p10_1_A DATA FIRST_RESID 8 DATA SEQUENCE KRPTRSELVD RFQKKIRAGE PIIGGGAGTG LSAKSEEAGD IDLIVIYNSG DATA SEQUENCE RYRXAGRGSL AGLLAYGNAN QIVVDXAREV LPVVRHTPVL AGVNGTDPFX DATA SEQUENCE VXSTFLRELK EIGFAGVQNF PTVGLIDGLF RQNLEETGXS YAQEVEXIAE DATA SEQUENCE AHKLDLLTTP YVFSPEDAVA XAKAGADILV CHXGLTXXXX XXXXXGKSXD DATA SEQUENCE DCVSLINECI EAARTIRDDI IILSHGGPIA NPEDARFILD SCQGCHGFYG DATA SEQUENCE ASSXERLPAE EAIRSQTLAF KAIRRQP 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.591 176.600 -0.015 0.000 0.988 8 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 8 K CB 0.000 nan 32.500 nan 0.000 1.064 9 R N 1.942 122.432 120.500 -0.017 0.000 2.539 9 R HA 0.645 4.981 4.340 -0.006 0.000 0.275 9 R C -2.062 174.224 176.300 -0.022 0.000 1.077 9 R CA -1.066 55.023 56.100 -0.017 0.000 1.097 9 R CB -0.009 30.279 30.300 -0.019 0.000 1.018 9 R HN 0.399 nan 8.270 nan 0.000 0.483 10 P HA 0.045 nan 4.420 nan 0.000 0.272 10 P C -0.399 176.876 177.300 -0.042 0.000 1.223 10 P CA -0.290 62.786 63.100 -0.040 0.000 0.784 10 P CB 0.751 32.419 31.700 -0.053 0.000 0.923 11 T N -1.716 112.809 114.554 -0.049 0.000 2.847 11 T HA 0.256 4.602 4.350 -0.006 0.000 0.279 11 T C 1.246 175.911 174.700 -0.058 0.000 0.984 11 T CA -0.670 61.402 62.100 -0.046 0.000 0.988 11 T CB 1.046 69.888 68.868 -0.044 0.000 1.040 11 T HN 0.356 nan 8.240 nan 0.000 0.528 12 R N 0.231 120.704 120.500 -0.046 0.000 2.083 12 R HA -0.114 4.223 4.340 -0.006 0.000 0.237 12 R C 2.463 178.727 176.300 -0.059 0.000 1.137 12 R CA 1.916 57.992 56.100 -0.041 0.000 0.951 12 R CB -0.844 29.443 30.300 -0.022 0.000 0.851 12 R HN 0.726 nan 8.270 nan 0.000 0.434 13 S N 0.697 116.366 115.700 -0.051 0.000 2.370 13 S HA -0.166 4.301 4.470 -0.006 0.000 0.226 13 S C 1.629 176.177 174.600 -0.086 0.000 1.033 13 S CA 1.663 59.831 58.200 -0.053 0.000 1.011 13 S CB -0.171 63.005 63.200 -0.040 0.000 0.852 13 S HN 0.464 nan 8.310 nan 0.000 0.457 14 E N 0.723 120.866 120.200 -0.095 0.000 2.106 14 E HA -0.070 4.276 4.350 -0.006 0.000 0.192 14 E C 2.030 178.507 176.600 -0.205 0.000 0.984 14 E CA 0.829 57.159 56.400 -0.118 0.000 0.806 14 E CB -0.232 29.413 29.700 -0.092 0.000 0.750 14 E HN 0.421 nan 8.360 nan 0.000 0.458 15 L N 0.377 121.443 121.223 -0.262 0.000 2.046 15 L HA -0.176 4.161 4.340 -0.006 0.000 0.208 15 L C 2.444 178.851 176.870 -0.772 0.000 1.077 15 L CA 0.728 55.242 54.840 -0.544 0.000 0.747 15 L CB -0.420 41.378 42.059 -0.435 0.000 0.896 15 L HN 0.061 nan 8.230 nan 0.000 0.432 16 V N -0.286 119.410 119.914 -0.363 0.000 2.343 16 V HA -0.285 3.832 4.120 -0.006 0.000 0.247 16 V C 2.111 178.120 176.094 -0.141 0.000 1.051 16 V CA 1.869 64.067 62.300 -0.169 0.000 1.036 16 V CB -0.566 31.240 31.823 -0.028 0.000 0.654 16 V HN 0.419 nan 8.190 nan 0.000 0.451 17 D N -0.239 120.076 120.400 -0.142 0.000 2.149 17 D HA -0.183 4.453 4.640 -0.006 0.000 0.198 17 D C 2.274 178.512 176.300 -0.103 0.000 0.990 17 D CA 1.336 55.280 54.000 -0.094 0.000 0.839 17 D CB -0.309 40.442 40.800 -0.081 0.000 0.948 17 D HN 0.355 nan 8.370 nan 0.000 0.460 18 R N -0.192 120.186 120.500 -0.205 0.000 2.073 18 R HA -0.148 4.189 4.340 -0.006 0.000 0.234 18 R C 2.143 178.432 176.300 -0.018 0.000 1.134 18 R CA 1.124 57.124 56.100 -0.166 0.000 0.952 18 R CB -0.260 29.868 30.300 -0.287 0.000 0.850 18 R HN 0.084 nan 8.270 nan 0.000 0.433 19 F N 1.258 121.203 119.950 -0.009 0.000 2.134 19 F HA -0.130 4.396 4.527 -0.003 0.000 0.299 19 F C 2.643 178.421 175.800 -0.037 0.000 1.097 19 F CA 0.894 58.885 58.000 -0.016 0.000 1.264 19 F CB -1.004 37.984 39.000 -0.020 0.000 1.001 19 F HN 0.046 nan 8.300 nan 0.000 0.479 20 Q N 0.558 120.431 119.800 0.122 0.000 2.167 20 Q HA -0.195 4.142 4.340 -0.006 0.000 0.202 20 Q C 2.269 178.284 176.000 0.026 0.000 0.970 20 Q CA 1.164 56.986 55.803 0.032 0.000 0.855 20 Q CB -0.498 28.239 28.738 -0.001 0.000 0.911 20 Q HN 0.469 nan 8.270 nan 0.000 0.438 21 K N 1.153 121.571 120.400 0.030 0.000 2.057 21 K HA -0.152 4.165 4.320 -0.006 0.000 0.207 21 K C 1.921 178.545 176.600 0.039 0.000 1.049 21 K CA 1.272 57.573 56.287 0.024 0.000 0.931 21 K CB 0.140 32.648 32.500 0.013 0.000 0.714 21 K HN 0.014 nan 8.250 nan 0.000 0.440 22 K N 0.297 120.738 120.400 0.068 0.000 2.057 22 K HA -0.078 4.238 4.320 -0.006 0.000 0.206 22 K C 2.112 178.746 176.600 0.056 0.000 1.050 22 K CA 1.496 57.826 56.287 0.071 0.000 0.935 22 K CB -0.120 32.444 32.500 0.107 0.000 0.715 22 K HN 0.163 nan 8.250 nan 0.000 0.439 23 I N 0.961 121.560 120.570 0.049 0.000 2.179 23 I HA -0.296 3.871 4.170 -0.006 0.000 0.242 23 I C 2.370 178.507 176.117 0.034 0.000 1.088 23 I CA 1.310 62.630 61.300 0.033 0.000 1.357 23 I CB -0.226 37.752 38.000 -0.036 0.000 1.051 23 I HN 0.120 nan 8.210 nan 0.000 0.409 24 R N 0.669 121.183 120.500 0.022 0.000 2.127 24 R HA -0.134 4.202 4.340 -0.006 0.000 0.238 24 R C 2.148 178.463 176.300 0.025 0.000 1.134 24 R CA 1.415 57.528 56.100 0.022 0.000 0.975 24 R CB -0.413 29.896 30.300 0.014 0.000 0.865 24 R HN 0.375 nan 8.270 nan 0.000 0.447 25 A N -0.002 122.835 122.820 0.028 0.000 2.235 25 A HA 0.168 4.485 4.320 -0.006 0.000 0.208 25 A C 1.400 179.001 177.584 0.029 0.000 1.172 25 A CA 0.823 52.876 52.037 0.026 0.000 0.786 25 A CB -0.118 18.898 19.000 0.027 0.000 0.804 25 A HN 0.464 nan 8.150 nan 0.000 0.479 26 G N -0.817 108.005 108.800 0.036 0.000 2.136 26 G HA2 -0.234 3.723 3.960 -0.006 0.000 0.242 26 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.242 26 G C -0.130 174.794 174.900 0.040 0.000 0.989 26 G CA 0.342 45.464 45.100 0.038 0.000 0.682 26 G HN 0.612 nan 8.290 nan 0.000 0.522 27 E N 1.510 121.736 120.200 0.044 0.000 2.259 27 E HA 0.376 4.722 4.350 -0.006 0.000 0.281 27 E C -1.912 174.721 176.600 0.056 0.000 1.027 27 E CA -1.698 54.730 56.400 0.046 0.000 0.838 27 E CB 1.514 31.244 29.700 0.049 0.000 1.066 27 E HN 0.246 nan 8.360 nan 0.000 0.401 28 P HA 0.138 nan 4.420 nan 0.000 0.274 28 P C -0.575 176.756 177.300 0.051 0.000 1.231 28 P CA -0.331 62.808 63.100 0.065 0.000 0.790 28 P CB 0.884 32.621 31.700 0.062 0.000 0.951 29 I N 3.640 124.233 120.570 0.038 0.000 2.325 29 I HA 0.238 4.404 4.170 -0.006 0.000 0.291 29 I C 0.546 176.659 176.117 -0.006 0.000 1.019 29 I CA -0.576 60.698 61.300 -0.042 0.000 1.302 29 I CB 0.103 38.007 38.000 -0.160 0.000 1.401 29 I HN 0.202 nan 8.210 nan 0.000 0.485 30 I N 5.765 126.332 120.570 -0.005 0.000 2.389 30 I HA 0.433 4.600 4.170 -0.006 0.000 0.288 30 I C 0.645 176.756 176.117 -0.010 0.000 0.999 30 I CA -0.330 60.997 61.300 0.046 0.000 1.129 30 I CB 1.405 39.456 38.000 0.086 0.000 1.288 30 I HN 0.530 nan 8.210 nan 0.000 0.444 31 G N 3.745 112.540 108.800 -0.008 0.000 2.400 31 G HA2 0.703 4.660 3.960 -0.006 0.000 0.333 31 G HA3 0.703 4.660 3.960 -0.006 0.000 0.333 31 G C -0.429 174.384 174.900 -0.144 0.000 1.143 31 G CA -0.599 44.514 45.100 0.022 0.000 0.914 31 G HN 0.760 nan 8.290 nan 0.000 0.480 32 G N -0.556 108.165 108.800 -0.132 0.000 2.542 32 G HA2 0.630 4.586 3.960 -0.006 0.000 0.311 32 G HA3 0.630 4.586 3.960 -0.006 0.000 0.311 32 G C -0.076 174.675 174.900 -0.249 0.000 1.298 32 G CA -0.237 44.690 45.100 -0.289 0.000 0.973 32 G HN 0.841 nan 8.290 nan 0.000 0.487 33 G N -0.427 108.131 108.800 -0.403 0.000 2.372 33 G HA2 0.666 4.623 3.960 -0.006 0.000 0.283 33 G HA3 0.666 4.623 3.960 -0.006 0.000 0.283 33 G C -0.097 174.680 174.900 -0.206 0.000 1.177 33 G CA 0.320 45.269 45.100 -0.253 0.000 0.842 33 G HN 1.175 nan 8.290 nan 0.000 0.503 34 A N 1.533 124.227 122.820 -0.210 0.000 2.330 34 A HA 0.725 5.042 4.320 -0.006 0.000 0.313 34 A C 0.838 178.327 177.584 -0.158 0.000 1.124 34 A CA -0.052 51.901 52.037 -0.141 0.000 0.774 34 A CB 1.853 20.802 19.000 -0.086 0.000 1.198 34 A HN 1.184 nan 8.150 nan 0.000 0.465 35 G N 0.703 109.442 108.800 -0.103 0.000 2.939 35 G HA2 0.401 4.358 3.960 -0.006 0.000 0.216 35 G HA3 0.401 4.358 3.960 -0.006 0.000 0.216 35 G C 0.562 175.447 174.900 -0.025 0.000 1.125 35 G CA 0.974 46.032 45.100 -0.071 0.000 0.766 35 G HN 1.245 nan 8.290 nan 0.000 0.541 36 T N -4.542 109.999 114.554 -0.022 0.000 2.841 36 T HA 0.550 4.897 4.350 -0.006 0.000 0.296 36 T C 1.333 176.026 174.700 -0.013 0.000 1.166 36 T CA 0.385 62.482 62.100 -0.005 0.000 1.007 36 T CB 1.461 70.332 68.868 0.004 0.000 1.253 36 T HN 0.090 nan 8.240 nan 0.000 0.511 37 G N -0.006 108.790 108.800 -0.007 0.000 2.408 37 G HA2 -0.039 3.918 3.960 -0.006 0.000 0.217 37 G HA3 -0.039 3.918 3.960 -0.006 0.000 0.217 37 G C 1.337 176.227 174.900 -0.016 0.000 1.150 37 G CA 0.756 45.848 45.100 -0.013 0.000 0.776 37 G HN 0.799 nan 8.290 nan 0.000 0.542 38 L N 0.703 121.921 121.223 -0.009 0.000 2.046 38 L HA -0.084 4.253 4.340 -0.006 0.000 0.208 38 L C 2.971 179.834 176.870 -0.012 0.000 1.077 38 L CA 1.780 56.615 54.840 -0.007 0.000 0.747 38 L CB -0.262 41.797 42.059 0.000 0.000 0.896 38 L HN 0.200 nan 8.230 nan 0.000 0.432 39 S N 0.239 115.930 115.700 -0.015 0.000 2.359 39 S HA -0.274 4.193 4.470 -0.006 0.000 0.222 39 S C 2.103 176.685 174.600 -0.031 0.000 1.038 39 S CA 1.478 59.664 58.200 -0.023 0.000 1.051 39 S CB -0.689 62.492 63.200 -0.033 0.000 0.944 39 S HN 0.699 nan 8.310 nan 0.000 0.433 40 A N 1.501 124.300 122.820 -0.035 0.000 1.883 40 A HA -0.195 4.121 4.320 -0.006 0.000 0.217 40 A C 2.049 179.608 177.584 -0.043 0.000 1.186 40 A CA 2.083 54.096 52.037 -0.040 0.000 0.624 40 A CB -0.652 18.325 19.000 -0.039 0.000 0.822 40 A HN 0.494 nan 8.150 nan 0.000 0.444 41 K N -0.369 120.008 120.400 -0.039 0.000 2.063 41 K HA -0.131 4.186 4.320 -0.006 0.000 0.208 41 K C 2.212 178.795 176.600 -0.028 0.000 1.048 41 K CA 1.707 57.970 56.287 -0.040 0.000 0.928 41 K CB -0.174 32.309 32.500 -0.028 0.000 0.713 41 K HN 0.446 nan 8.250 nan 0.000 0.442 42 S N 0.717 116.406 115.700 -0.019 0.000 2.387 42 S HA -0.091 4.376 4.470 -0.006 0.000 0.226 42 S C 1.552 176.147 174.600 -0.008 0.000 1.026 42 S CA 1.101 59.296 58.200 -0.009 0.000 0.972 42 S CB -0.123 63.074 63.200 -0.005 0.000 0.814 42 S HN 0.381 nan 8.310 nan 0.000 0.477 43 E N 1.079 121.269 120.200 -0.016 0.000 2.051 43 E HA -0.222 4.124 4.350 -0.006 0.000 0.192 43 E C 2.142 178.737 176.600 -0.007 0.000 0.991 43 E CA 1.232 57.624 56.400 -0.014 0.000 0.799 43 E CB -0.135 29.549 29.700 -0.027 0.000 0.748 43 E HN 0.593 nan 8.360 nan 0.000 0.449 44 E N 0.742 120.925 120.200 -0.028 0.000 2.118 44 E HA -0.213 4.134 4.350 -0.006 0.000 0.195 44 E C 1.979 178.586 176.600 0.013 0.000 0.992 44 E CA 1.084 57.459 56.400 -0.041 0.000 0.804 44 E CB -0.081 29.531 29.700 -0.145 0.000 0.741 44 E HN 0.235 nan 8.360 nan 0.000 0.458 45 A N 0.508 123.335 122.820 0.011 0.000 1.972 45 A HA -0.053 4.264 4.320 -0.006 0.000 0.219 45 A C 2.237 179.846 177.584 0.041 0.000 1.169 45 A CA 1.412 53.471 52.037 0.036 0.000 0.635 45 A CB -0.745 18.267 19.000 0.021 0.000 0.810 45 A HN 0.402 nan 8.150 nan 0.000 0.446 46 G N -1.240 107.579 108.800 0.031 0.000 3.181 46 G HA2 0.302 4.258 3.960 -0.006 0.000 0.219 46 G HA3 0.302 4.258 3.960 -0.006 0.000 0.219 46 G C -0.064 174.862 174.900 0.044 0.000 1.182 46 G CA 0.600 45.720 45.100 0.032 0.000 0.791 46 G HN 0.399 nan 8.290 nan 0.000 0.537 47 D N -0.712 119.725 120.400 0.063 0.000 2.870 47 D HA -0.178 4.459 4.640 -0.006 0.000 0.228 47 D C 0.639 176.982 176.300 0.072 0.000 1.147 47 D CA 0.486 54.535 54.000 0.082 0.000 0.757 47 D CB -1.564 39.281 40.800 0.074 0.000 1.091 47 D HN 0.453 nan 8.370 nan 0.000 0.429 48 I N 0.787 121.389 120.570 0.054 0.000 2.872 48 I HA -0.138 4.028 4.170 -0.006 0.000 0.291 48 I C 1.589 177.747 176.117 0.068 0.000 1.216 48 I CA 0.598 61.924 61.300 0.044 0.000 1.424 48 I CB 0.545 38.556 38.000 0.018 0.000 1.351 48 I HN -0.083 nan 8.210 nan 0.000 0.592 49 D N 5.624 126.055 120.400 0.051 0.000 2.240 49 D HA 0.080 4.717 4.640 -0.006 0.000 0.206 49 D C -0.180 176.198 176.300 0.130 0.000 0.963 49 D CA 0.938 54.995 54.000 0.094 0.000 0.863 49 D CB 0.284 41.055 40.800 -0.049 0.000 0.973 49 D HN 0.327 nan 8.370 nan 0.000 0.501 50 L N -2.218 119.033 121.223 0.046 0.000 2.540 50 L HA 0.562 4.898 4.340 -0.006 0.000 0.256 50 L C -1.392 175.512 176.870 0.057 0.000 1.001 50 L CA -1.002 53.888 54.840 0.083 0.000 0.843 50 L CB 2.050 44.157 42.059 0.080 0.000 1.436 50 L HN -0.318 nan 8.230 nan 0.000 0.410 51 I N 1.541 122.151 120.570 0.066 0.000 2.498 51 I HA 0.706 4.873 4.170 -0.006 0.000 0.290 51 I C -0.999 175.159 176.117 0.068 0.000 1.032 51 I CA -1.014 60.312 61.300 0.044 0.000 1.073 51 I CB 2.295 40.303 38.000 0.014 0.000 1.251 51 I HN 0.419 nan 8.210 nan 0.000 0.426 52 V N 6.527 126.479 119.914 0.063 0.000 2.540 52 V HA 0.554 4.670 4.120 -0.006 0.000 0.302 52 V C -0.249 175.747 176.094 -0.163 0.000 1.035 52 V CA -0.679 61.643 62.300 0.037 0.000 0.873 52 V CB 2.034 33.931 31.823 0.123 0.000 0.992 52 V HN 0.609 nan 8.190 nan 0.000 0.428 53 I N 3.400 123.892 120.570 -0.129 0.000 2.509 53 I HA 0.960 5.126 4.170 -0.006 0.000 0.293 53 I C -1.048 174.967 176.117 -0.169 0.000 1.020 53 I CA -0.582 60.572 61.300 -0.244 0.000 1.088 53 I CB 2.185 40.179 38.000 -0.009 0.000 1.267 53 I HN 0.752 nan 8.210 nan 0.000 0.430 54 Y N 2.836 123.152 120.300 0.026 0.000 2.779 54 Y HA 0.395 4.941 4.550 -0.006 0.000 0.340 54 Y C 0.339 176.237 175.900 -0.004 0.000 1.252 54 Y CA -1.124 57.007 58.100 0.051 0.000 1.072 54 Y CB -0.318 38.235 38.460 0.155 0.000 1.343 54 Y HN 0.602 nan 8.280 nan 0.000 0.450 55 N N 0.225 119.073 118.700 0.247 0.000 2.094 55 N HA -0.187 4.549 4.740 -0.006 0.000 0.191 55 N C 1.204 176.563 175.510 -0.252 0.000 1.023 55 N CA 2.249 55.199 53.050 -0.167 0.000 0.857 55 N CB -0.967 37.369 38.487 -0.252 0.000 1.013 55 N HN 0.597 nan 8.380 nan 0.000 0.426 56 S N -0.036 115.820 115.700 0.261 0.000 2.419 56 S HA 0.015 4.482 4.470 -0.006 0.000 0.233 56 S C 1.951 176.673 174.600 0.202 0.000 1.016 56 S CA 1.030 59.423 58.200 0.322 0.000 0.974 56 S CB -0.848 62.641 63.200 0.481 0.000 0.786 56 S HN 0.743 nan 8.310 nan 0.000 0.492 57 G N 1.631 110.482 108.800 0.084 0.000 2.421 57 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.216 57 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.216 57 G C 1.325 176.227 174.900 0.004 0.000 1.171 57 G CA 0.738 45.804 45.100 -0.057 0.000 0.775 57 G HN 0.446 nan 8.290 nan 0.000 0.543 58 R N -0.965 119.521 120.500 -0.023 0.000 2.083 58 R HA -0.140 4.197 4.340 -0.006 0.000 0.237 58 R C 2.342 178.760 176.300 0.198 0.000 1.137 58 R CA 1.568 57.691 56.100 0.039 0.000 0.951 58 R CB -0.414 29.875 30.300 -0.017 0.000 0.851 58 R HN 0.400 nan 8.270 nan 0.000 0.434 59 Y N 0.501 120.874 120.300 0.123 0.000 2.242 59 Y HA 0.026 4.573 4.550 -0.005 0.000 0.291 59 Y C 1.458 177.417 175.900 0.098 0.000 1.137 59 Y CA 0.444 58.614 58.100 0.118 0.000 1.181 59 Y CB -0.772 37.785 38.460 0.162 0.000 0.989 59 Y HN 0.003 nan 8.280 nan 0.000 0.527 63 G N -0.235 108.608 108.800 0.072 0.000 2.143 63 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.249 63 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.249 63 G C 0.129 175.059 174.900 0.050 0.000 0.981 63 G CA 0.512 45.644 45.100 0.053 0.000 0.665 63 G HN 0.632 nan 8.290 nan 0.000 0.528 64 R N 0.235 120.777 120.500 0.070 0.000 2.691 64 R HA 0.690 5.027 4.340 -0.006 0.000 0.259 64 R C 0.957 177.323 176.300 0.110 0.000 1.048 64 R CA -0.319 55.816 56.100 0.058 0.000 1.086 64 R CB -0.201 30.104 30.300 0.008 0.000 1.166 64 R HN 0.462 nan 8.270 nan 0.000 0.526 65 G N -0.128 108.736 108.800 0.108 0.000 2.483 65 G HA2 0.127 4.084 3.960 -0.006 0.000 0.248 65 G HA3 0.127 4.084 3.960 -0.006 0.000 0.248 65 G C 0.583 175.608 174.900 0.208 0.000 1.248 65 G CA -0.411 44.773 45.100 0.139 0.000 0.838 65 G HN 0.481 nan 8.290 nan 0.000 0.566 66 S N 1.477 117.304 115.700 0.212 0.000 2.380 66 S HA -0.165 4.302 4.470 -0.006 0.000 0.229 66 S C 2.215 177.008 174.600 0.321 0.000 1.043 66 S CA 1.028 59.392 58.200 0.273 0.000 1.038 66 S CB -0.256 63.096 63.200 0.254 0.000 0.872 66 S HN 0.475 nan 8.310 nan 0.000 0.456 67 L N 1.049 122.425 121.223 0.255 0.000 2.552 67 L HA 0.059 4.396 4.340 -0.006 0.000 0.227 67 L C 2.595 179.613 176.870 0.248 0.000 1.146 67 L CA 0.435 55.412 54.840 0.228 0.000 0.858 67 L CB -0.704 41.449 42.059 0.156 0.000 0.969 67 L HN 0.327 nan 8.230 nan 0.000 0.451 68 A N 0.731 123.746 122.820 0.324 0.000 1.986 68 A HA -0.175 4.142 4.320 -0.006 0.000 0.220 68 A C 2.327 180.218 177.584 0.512 0.000 1.171 68 A CA 1.673 53.977 52.037 0.445 0.000 0.640 68 A CB -0.997 18.206 19.000 0.339 0.000 0.811 68 A HN 0.448 nan 8.150 nan 0.000 0.451 69 G N -1.291 107.837 108.800 0.546 0.000 2.586 69 G HA2 0.069 4.026 3.960 -0.006 0.000 0.215 69 G HA3 0.069 4.026 3.960 -0.006 0.000 0.215 69 G C 1.062 176.055 174.900 0.157 0.000 1.128 69 G CA 0.900 46.262 45.100 0.436 0.000 0.774 69 G HN 0.408 nan 8.290 nan 0.000 0.543 70 L N -0.527 120.740 121.223 0.073 0.000 2.616 70 L HA 0.452 4.788 4.340 -0.006 0.000 0.229 70 L C 1.045 177.858 176.870 -0.095 0.000 1.110 70 L CA 0.298 55.098 54.840 -0.067 0.000 0.884 70 L CB 0.155 42.173 42.059 -0.068 0.000 1.115 70 L HN 0.074 nan 8.230 nan 0.000 0.481 71 L N -1.811 119.304 121.223 -0.180 0.000 2.347 71 L HA 0.565 4.902 4.340 -0.006 0.000 0.268 71 L C 0.871 177.462 176.870 -0.466 0.000 1.019 71 L CA -0.793 53.801 54.840 -0.410 0.000 0.806 71 L CB 0.758 42.385 42.059 -0.720 0.000 1.339 71 L HN -0.176 nan 8.230 nan 0.000 0.463 72 A N -0.571 121.960 122.820 -0.482 0.000 2.916 72 A HA 0.141 4.457 4.320 -0.006 0.000 0.254 72 A C 0.092 177.638 177.584 -0.064 0.000 1.544 72 A CA 0.061 51.982 52.037 -0.194 0.000 1.224 72 A CB -0.998 17.950 19.000 -0.086 0.000 1.012 72 A HN 0.609 nan 8.150 nan 0.000 0.636 73 Y N -0.849 119.492 120.300 0.068 0.000 2.449 73 Y HA 0.430 4.977 4.550 -0.006 0.000 0.254 73 Y C 1.331 177.292 175.900 0.101 0.000 1.140 73 Y CA -0.460 57.667 58.100 0.046 0.000 1.272 73 Y CB 0.065 38.511 38.460 -0.023 0.000 1.114 73 Y HN 0.445 nan 8.280 nan 0.000 0.525 74 G N -0.398 108.555 108.800 0.254 0.000 2.441 74 G HA2 0.150 4.107 3.960 -0.006 0.000 0.294 74 G HA3 0.150 4.107 3.960 -0.006 0.000 0.294 74 G C -1.896 173.098 174.900 0.157 0.000 1.393 74 G CA -1.118 44.115 45.100 0.222 0.000 0.796 74 G HN -0.089 nan 8.290 nan 0.000 0.494 75 N N 0.423 119.198 118.700 0.125 0.000 2.420 75 N HA 0.499 5.236 4.740 -0.006 0.000 0.249 75 N C 1.283 176.843 175.510 0.084 0.000 1.033 75 N CA 0.306 53.406 53.050 0.083 0.000 0.944 75 N CB 1.503 40.025 38.487 0.060 0.000 1.113 75 N HN 0.741 nan 8.380 nan 0.000 0.502 76 A N 4.406 127.266 122.820 0.066 0.000 1.908 76 A HA -0.189 4.128 4.320 -0.006 0.000 0.218 76 A C 1.801 179.436 177.584 0.086 0.000 1.181 76 A CA 1.330 53.410 52.037 0.072 0.000 0.627 76 A CB -0.304 18.719 19.000 0.039 0.000 0.818 76 A HN 0.733 nan 8.150 nan 0.000 0.445 77 N N -0.939 117.782 118.700 0.035 0.000 2.270 77 N HA -0.113 4.623 4.740 -0.006 0.000 0.181 77 N C 1.861 177.445 175.510 0.124 0.000 1.016 77 N CA 1.422 54.499 53.050 0.045 0.000 0.870 77 N CB -0.290 37.999 38.487 -0.330 0.000 0.979 77 N HN 0.584 nan 8.380 nan 0.000 0.431 78 Q N 1.055 120.896 119.800 0.068 0.000 2.083 78 Q HA 0.126 4.463 4.340 -0.006 0.000 0.198 78 Q C 1.965 178.047 176.000 0.136 0.000 0.969 78 Q CA 0.999 56.867 55.803 0.109 0.000 0.838 78 Q CB -0.290 28.492 28.738 0.073 0.000 0.900 78 Q HN 0.358 nan 8.270 nan 0.000 0.436 79 I N -0.727 119.916 120.570 0.122 0.000 2.226 79 I HA -0.244 3.923 4.170 -0.006 0.000 0.245 79 I C 2.197 178.393 176.117 0.132 0.000 1.100 79 I CA 0.933 62.301 61.300 0.114 0.000 1.374 79 I CB -0.391 37.658 38.000 0.081 0.000 1.057 79 I HN 0.110 nan 8.210 nan 0.000 0.413 80 V N 0.409 120.417 119.914 0.156 0.000 2.407 80 V HA -0.222 3.895 4.120 -0.006 0.000 0.248 80 V C 2.376 178.603 176.094 0.223 0.000 1.055 80 V CA 1.774 64.173 62.300 0.165 0.000 1.049 80 V CB 0.068 31.966 31.823 0.124 0.000 0.662 80 V HN 0.226 nan 8.190 nan 0.000 0.455 81 V N 0.035 120.093 119.914 0.240 0.000 2.358 81 V HA -0.122 3.995 4.120 -0.006 0.000 0.246 81 V C 1.300 177.510 176.094 0.194 0.000 1.047 81 V CA 1.472 63.927 62.300 0.258 0.000 1.035 81 V CB -0.679 31.299 31.823 0.258 0.000 0.658 81 V HN 0.585 nan 8.190 nan 0.000 0.452 85 R N 1.227 121.719 120.500 -0.014 0.000 2.189 85 R HA 0.011 4.348 4.340 -0.006 0.000 0.223 85 R C 1.141 177.431 176.300 -0.018 0.000 1.092 85 R CA 1.767 57.854 56.100 -0.022 0.000 0.989 85 R CB -0.418 29.882 30.300 -0.001 0.000 0.876 85 R HN 0.593 nan 8.270 nan 0.000 0.457 86 E N 0.741 120.940 120.200 -0.002 0.000 2.216 86 E HA -0.034 4.313 4.350 -0.006 0.000 0.192 86 E C 1.614 178.204 176.600 -0.017 0.000 0.988 86 E CA 0.904 57.303 56.400 -0.002 0.000 0.834 86 E CB 0.358 30.066 29.700 0.013 0.000 0.772 86 E HN 0.173 nan 8.360 nan 0.000 0.479 87 V N 0.445 120.342 119.914 -0.028 0.000 2.911 87 V HA -0.037 4.080 4.120 -0.006 0.000 0.237 87 V C 1.994 178.044 176.094 -0.074 0.000 1.156 87 V CA 0.291 62.567 62.300 -0.039 0.000 1.180 87 V CB -0.080 31.734 31.823 -0.016 0.000 0.932 87 V HN 0.161 nan 8.190 nan 0.000 0.483 88 L N 0.686 121.836 121.223 -0.123 0.000 2.042 88 L HA -0.134 4.203 4.340 -0.006 0.000 0.210 88 L C -0.154 176.650 176.870 -0.110 0.000 1.076 88 L CA 1.900 56.642 54.840 -0.163 0.000 0.749 88 L CB -1.815 40.082 42.059 -0.269 0.000 0.893 88 L HN 0.383 nan 8.230 nan 0.000 0.432 89 P HA -0.110 nan 4.420 nan 0.000 0.221 89 P C 1.487 178.755 177.300 -0.053 0.000 1.150 89 P CA 1.042 64.105 63.100 -0.062 0.000 0.800 89 P CB 0.002 31.674 31.700 -0.047 0.000 0.787 90 V N -5.023 114.859 119.914 -0.054 0.000 3.647 90 V HA 0.156 4.273 4.120 -0.006 0.000 0.279 90 V C 0.538 176.590 176.094 -0.070 0.000 1.314 90 V CA 0.014 62.285 62.300 -0.049 0.000 1.125 90 V CB -0.496 31.304 31.823 -0.038 0.000 0.907 90 V HN -0.242 nan 8.190 nan 0.000 0.434 91 V N 2.389 122.252 119.914 -0.085 0.000 2.347 91 V HA 0.510 4.627 4.120 -0.006 0.000 0.280 91 V C 0.993 177.011 176.094 -0.127 0.000 1.021 91 V CA -0.447 61.781 62.300 -0.120 0.000 0.847 91 V CB 1.293 33.056 31.823 -0.100 0.000 0.990 91 V HN 0.382 nan 8.190 nan 0.000 0.444 92 R N 2.744 123.130 120.500 -0.189 0.000 2.206 92 R HA 0.172 4.509 4.340 -0.006 0.000 0.198 92 R C 0.768 177.051 176.300 -0.028 0.000 0.986 92 R CA 0.566 56.610 56.100 -0.093 0.000 1.029 92 R CB 0.278 30.573 30.300 -0.007 0.000 0.966 92 R HN 0.989 nan 8.270 nan 0.000 0.487 93 H N -1.492 117.579 119.070 0.001 0.000 3.233 93 H HA 0.354 4.907 4.556 -0.004 0.000 0.232 93 H C -0.991 174.348 175.328 0.019 0.000 1.322 93 H CA -0.404 55.647 56.048 0.005 0.000 1.043 93 H CB 0.205 29.970 29.762 0.004 0.000 2.572 93 H HN -0.241 nan 8.280 nan 0.000 0.597 94 T N 3.469 118.011 114.554 -0.021 0.000 2.921 94 T HA 0.324 4.670 4.350 -0.006 0.000 0.297 94 T C -2.910 171.814 174.700 0.040 0.000 1.013 94 T CA -1.215 60.904 62.100 0.032 0.000 0.990 94 T CB 2.836 71.692 68.868 -0.020 0.000 1.023 94 T HN 0.120 nan 8.240 nan 0.000 0.447 95 P HA 0.296 nan 4.420 nan 0.000 0.268 95 P C -0.943 176.413 177.300 0.093 0.000 1.204 95 P CA -0.278 62.878 63.100 0.092 0.000 0.768 95 P CB 0.557 32.344 31.700 0.144 0.000 0.842 96 V N 4.636 124.606 119.914 0.094 0.000 2.448 96 V HA 0.321 4.438 4.120 -0.006 0.000 0.295 96 V C 0.302 176.559 176.094 0.271 0.000 1.025 96 V CA -0.571 61.813 62.300 0.141 0.000 0.859 96 V CB 1.420 33.298 31.823 0.092 0.000 0.988 96 V HN 0.353 nan 8.190 nan 0.000 0.431 97 L N 3.516 124.872 121.223 0.223 0.000 2.322 97 L HA 0.881 5.217 4.340 -0.006 0.000 0.269 97 L C 0.345 177.229 176.870 0.022 0.000 1.012 97 L CA -0.314 54.614 54.840 0.147 0.000 0.815 97 L CB 1.790 43.879 42.059 0.051 0.000 1.295 97 L HN 0.745 nan 8.230 nan 0.000 0.438 98 A N 0.520 123.134 122.820 -0.344 0.000 2.292 98 A HA 0.702 5.018 4.320 -0.006 0.000 0.319 98 A C 0.224 177.715 177.584 -0.155 0.000 1.206 98 A CA -0.292 51.413 52.037 -0.553 0.000 0.835 98 A CB 0.620 18.857 19.000 -1.271 0.000 1.164 98 A HN 0.751 nan 8.150 nan 0.000 0.505 99 G N 1.078 109.936 108.800 0.097 0.000 2.354 99 G HA2 0.474 4.431 3.960 -0.006 0.000 0.266 99 G HA3 0.474 4.431 3.960 -0.006 0.000 0.266 99 G C -0.352 174.624 174.900 0.126 0.000 1.242 99 G CA 0.007 45.236 45.100 0.216 0.000 0.923 99 G HN 0.735 nan 8.290 nan 0.000 0.476 100 V N 3.125 123.093 119.914 0.090 0.000 2.513 100 V HA 0.258 4.374 4.120 -0.006 0.000 0.299 100 V C -0.044 176.090 176.094 0.067 0.000 1.035 100 V CA -1.252 61.130 62.300 0.136 0.000 0.889 100 V CB 1.931 33.840 31.823 0.143 0.000 0.988 100 V HN 0.706 nan 8.190 nan 0.000 0.440 101 N N 3.079 121.804 118.700 0.042 0.000 2.602 101 N HA 0.228 4.965 4.740 -0.006 0.000 0.238 101 N C 1.156 176.629 175.510 -0.062 0.000 1.084 101 N CA 0.345 53.364 53.050 -0.051 0.000 0.952 101 N CB 1.365 39.808 38.487 -0.073 0.000 1.244 101 N HN 0.815 nan 8.380 nan 0.000 0.512 102 G N 1.149 109.907 108.800 -0.070 0.000 2.471 102 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.219 102 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.219 102 G C 1.104 175.942 174.900 -0.102 0.000 1.125 102 G CA 1.274 46.329 45.100 -0.075 0.000 0.775 102 G HN 0.607 nan 8.290 nan 0.000 0.548 103 T N -2.134 112.346 114.554 -0.123 0.000 3.086 103 T HA 0.123 4.470 4.350 -0.006 0.000 0.250 103 T C 0.585 175.186 174.700 -0.164 0.000 1.074 103 T CA -0.131 61.886 62.100 -0.140 0.000 0.988 103 T CB 0.197 68.979 68.868 -0.145 0.000 0.988 103 T HN 0.047 nan 8.240 nan 0.000 0.530 104 D N 3.943 124.249 120.400 -0.156 0.000 2.479 104 D HA 0.046 4.683 4.640 -0.006 0.000 0.257 104 D C -0.830 175.318 176.300 -0.254 0.000 1.230 104 D CA -1.581 52.310 54.000 -0.182 0.000 0.912 104 D CB 1.420 42.123 40.800 -0.163 0.000 1.130 104 D HN 0.176 nan 8.370 nan 0.000 0.515 105 P HA -0.014 nan 4.420 nan 0.000 0.229 105 P C 0.007 176.921 177.300 -0.644 0.000 1.160 105 P CA 0.552 63.287 63.100 -0.609 0.000 0.777 105 P CB 0.172 31.330 31.700 -0.903 0.000 0.814 111 T N -0.004 114.604 114.554 0.090 0.000 2.904 111 T HA 0.155 4.502 4.350 -0.006 0.000 0.267 111 T C 1.468 176.259 174.700 0.151 0.000 1.059 111 T CA 1.139 63.298 62.100 0.098 0.000 1.137 111 T CB -0.710 68.212 68.868 0.090 0.000 0.879 111 T HN 0.308 nan 8.240 nan 0.000 0.467 112 F N 2.077 122.037 119.950 0.016 0.000 2.146 112 F HA 0.243 4.768 4.527 -0.005 0.000 0.298 112 F C 1.936 177.746 175.800 0.017 0.000 1.096 112 F CA 0.450 58.461 58.000 0.019 0.000 1.275 112 F CB -0.549 38.459 39.000 0.012 0.000 1.008 112 F HN 0.076 nan 8.300 nan 0.000 0.480 113 L N -0.169 121.027 121.223 -0.044 0.000 2.017 113 L HA -0.231 4.106 4.340 -0.006 0.000 0.208 113 L C 2.722 179.525 176.870 -0.113 0.000 1.073 113 L CA 1.660 56.413 54.840 -0.146 0.000 0.745 113 L CB -0.702 41.335 42.059 -0.037 0.000 0.894 113 L HN 0.056 nan 8.230 nan 0.000 0.432 114 R N 0.122 120.597 120.500 -0.040 0.000 2.091 114 R HA -0.237 4.100 4.340 -0.006 0.000 0.238 114 R C 2.306 178.589 176.300 -0.027 0.000 1.136 114 R CA 1.864 57.952 56.100 -0.021 0.000 0.959 114 R CB -0.176 30.127 30.300 0.006 0.000 0.856 114 R HN 0.361 nan 8.270 nan 0.000 0.437 115 E N 0.364 120.544 120.200 -0.032 0.000 2.070 115 E HA -0.240 4.106 4.350 -0.006 0.000 0.197 115 E C 1.981 178.553 176.600 -0.048 0.000 1.004 115 E CA 1.546 57.932 56.400 -0.024 0.000 0.805 115 E CB -0.105 29.606 29.700 0.019 0.000 0.744 115 E HN 0.372 nan 8.360 nan 0.000 0.451 116 L N 0.576 121.703 121.223 -0.160 0.000 2.083 116 L HA -0.189 4.148 4.340 -0.006 0.000 0.209 116 L C 2.833 179.774 176.870 0.118 0.000 1.083 116 L CA 1.306 56.125 54.840 -0.036 0.000 0.752 116 L CB -0.411 41.460 42.059 -0.312 0.000 0.899 116 L HN 0.132 nan 8.230 nan 0.000 0.433 117 K N 0.503 120.915 120.400 0.020 0.000 2.026 117 K HA -0.214 4.102 4.320 -0.006 0.000 0.208 117 K C 1.964 178.575 176.600 0.019 0.000 1.048 117 K CA 1.682 57.987 56.287 0.030 0.000 0.929 117 K CB 0.035 32.533 32.500 -0.002 0.000 0.713 117 K HN 0.313 nan 8.250 nan 0.000 0.439 118 E N 0.537 120.741 120.200 0.007 0.000 2.077 118 E HA -0.178 4.169 4.350 -0.006 0.000 0.193 118 E C 1.998 178.592 176.600 -0.010 0.000 0.989 118 E CA 1.304 57.704 56.400 -0.001 0.000 0.800 118 E CB -0.099 29.602 29.700 0.003 0.000 0.746 118 E HN 0.336 nan 8.360 nan 0.000 0.452 119 I N -0.268 120.304 120.570 0.002 0.000 2.335 119 I HA -0.212 3.955 4.170 -0.006 0.000 0.251 119 I C 1.630 177.662 176.117 -0.142 0.000 1.129 119 I CA 1.342 62.616 61.300 -0.042 0.000 1.402 119 I CB -0.157 37.851 38.000 0.014 0.000 1.069 119 I HN 0.397 nan 8.210 nan 0.000 0.424 120 G N -0.416 108.313 108.800 -0.120 0.000 2.198 120 G HA2 -0.186 3.770 3.960 -0.006 0.000 0.156 120 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.156 120 G C 0.081 174.870 174.900 -0.185 0.000 1.012 120 G CA -0.751 44.254 45.100 -0.160 0.000 0.692 120 G HN 0.097 nan 8.290 nan 0.000 0.492 121 F N 1.076 121.001 119.950 -0.041 0.000 2.471 121 F HA 0.544 5.067 4.527 -0.006 0.000 0.353 121 F C 1.629 177.410 175.800 -0.031 0.000 1.113 121 F CA 0.529 58.507 58.000 -0.036 0.000 1.262 121 F CB 1.422 40.391 39.000 -0.052 0.000 1.146 121 F HN 0.108 nan 8.300 nan 0.000 0.578 122 A N 2.285 125.219 122.820 0.189 0.000 2.072 122 A HA 0.512 4.829 4.320 -0.006 0.000 0.216 122 A C 1.050 178.687 177.584 0.089 0.000 1.156 122 A CA 1.068 53.166 52.037 0.101 0.000 0.701 122 A CB -0.559 18.493 19.000 0.086 0.000 0.816 122 A HN 0.912 nan 8.150 nan 0.000 0.458 123 G N -2.063 106.800 108.800 0.104 0.000 2.488 123 G HA2 0.528 4.484 3.960 -0.006 0.000 0.301 123 G HA3 0.528 4.484 3.960 -0.006 0.000 0.301 123 G C -1.121 173.770 174.900 -0.014 0.000 1.339 123 G CA 0.156 45.283 45.100 0.043 0.000 0.803 123 G HN 1.180 nan 8.290 nan 0.000 0.482 124 V N -2.708 117.180 119.914 -0.042 0.000 3.040 124 V HA 0.911 5.027 4.120 -0.006 0.000 0.312 124 V C -0.659 175.391 176.094 -0.073 0.000 1.115 124 V CA -0.801 61.449 62.300 -0.083 0.000 0.998 124 V CB 1.595 33.362 31.823 -0.093 0.000 1.042 124 V HN 1.110 nan 8.190 nan 0.000 0.433 125 Q N 1.662 121.419 119.800 -0.072 0.000 2.433 125 Q HA 0.472 4.809 4.340 -0.006 0.000 0.279 125 Q C -1.064 174.921 176.000 -0.024 0.000 1.105 125 Q CA -0.842 54.897 55.803 -0.107 0.000 0.815 125 Q CB 2.119 30.744 28.738 -0.189 0.000 1.403 125 Q HN 1.005 nan 8.270 nan 0.000 0.435 126 N N 2.937 121.631 118.700 -0.009 0.000 2.555 126 N HA 0.212 4.949 4.740 -0.006 0.000 0.244 126 N C -1.531 174.095 175.510 0.193 0.000 1.114 126 N CA 0.095 53.176 53.050 0.051 0.000 0.963 126 N CB -0.008 38.477 38.487 -0.004 0.000 1.276 126 N HN 0.428 nan 8.380 nan 0.000 0.510 127 F N 2.001 121.932 119.950 -0.033 0.000 2.615 127 F HA 0.464 4.988 4.527 -0.006 0.000 0.312 127 F C -2.603 173.120 175.800 -0.128 0.000 1.119 127 F CA -1.859 56.066 58.000 -0.124 0.000 0.979 127 F CB 2.272 41.018 39.000 -0.423 0.000 1.266 127 F HN 0.154 nan 8.300 nan 0.000 0.444 128 P HA 0.119 nan 4.420 nan 0.000 0.269 128 P C -0.827 176.067 177.300 -0.677 0.000 1.215 128 P CA 0.055 62.283 63.100 -1.453 0.000 0.780 128 P CB 1.188 32.394 31.700 -0.822 0.000 0.898 129 T N -0.071 114.135 114.554 -0.581 0.000 2.861 129 T HA 0.281 4.628 4.350 -0.006 0.000 0.287 129 T C 1.121 175.699 174.700 -0.204 0.000 1.003 129 T CA -0.736 61.248 62.100 -0.192 0.000 0.977 129 T CB 0.646 69.588 68.868 0.122 0.000 0.996 129 T HN 0.176 nan 8.240 nan 0.000 0.448 130 V N 3.080 122.907 119.914 -0.146 0.000 3.078 130 V HA 0.224 4.340 4.120 -0.006 0.000 0.265 130 V C 2.255 178.180 176.094 -0.283 0.000 1.122 130 V CA 1.794 63.983 62.300 -0.185 0.000 1.141 130 V CB -1.267 30.464 31.823 -0.154 0.000 0.735 130 V HN 0.906 nan 8.190 nan 0.000 0.498 131 G N 0.581 109.164 108.800 -0.362 0.000 2.448 131 G HA2 -0.128 3.828 3.960 -0.006 0.000 0.219 131 G HA3 -0.128 3.828 3.960 -0.006 0.000 0.219 131 G C 1.422 175.464 174.900 -1.430 0.000 1.127 131 G CA 0.890 45.342 45.100 -1.079 0.000 0.766 131 G HN 0.560 nan 8.290 nan 0.000 0.552 132 L N 0.094 120.824 121.223 -0.821 0.000 2.552 132 L HA 0.297 4.633 4.340 -0.006 0.000 0.227 132 L C 0.628 177.327 176.870 -0.285 0.000 1.146 132 L CA -0.029 54.521 54.840 -0.482 0.000 0.858 132 L CB -0.012 41.913 42.059 -0.225 0.000 0.969 132 L HN 0.138 nan 8.230 nan 0.000 0.451 133 I N 0.144 120.549 120.570 -0.276 0.000 2.437 133 I HA 0.190 4.357 4.170 -0.006 0.000 0.298 133 I C -0.484 175.551 176.117 -0.138 0.000 0.984 133 I CA -0.639 60.584 61.300 -0.130 0.000 1.214 133 I CB 1.468 39.407 38.000 -0.102 0.000 1.365 133 I HN 0.032 nan 8.210 nan 0.000 0.469 134 D N 3.719 124.090 120.400 -0.048 0.000 2.727 134 D HA 0.708 5.345 4.640 -0.006 0.000 0.264 134 D C 0.171 176.476 176.300 0.008 0.000 1.101 134 D CA -0.262 53.709 54.000 -0.049 0.000 1.122 134 D CB 1.148 41.920 40.800 -0.047 0.000 1.390 134 D HN 0.765 nan 8.370 nan 0.000 0.606 135 G N -0.908 107.890 108.800 -0.004 0.000 2.642 135 G HA2 -0.235 3.722 3.960 -0.006 0.000 0.231 135 G HA3 -0.235 3.722 3.960 -0.006 0.000 0.231 135 G C 0.508 175.423 174.900 0.024 0.000 1.338 135 G CA 0.129 45.241 45.100 0.019 0.000 0.883 135 G HN 0.536 nan 8.290 nan 0.000 0.570 136 L N -0.554 120.695 121.223 0.044 0.000 2.131 136 L HA 0.122 4.459 4.340 -0.006 0.000 0.210 136 L C 2.596 179.513 176.870 0.078 0.000 1.092 136 L CA 2.574 57.440 54.840 0.044 0.000 0.759 136 L CB -0.675 41.412 42.059 0.046 0.000 0.903 136 L HN 0.573 nan 8.230 nan 0.000 0.435 137 F N 0.524 120.446 119.950 -0.045 0.000 2.102 137 F HA -0.225 4.299 4.527 -0.005 0.000 0.298 137 F C 2.733 178.496 175.800 -0.061 0.000 1.105 137 F CA 1.527 59.497 58.000 -0.051 0.000 1.239 137 F CB -0.262 38.707 39.000 -0.052 0.000 0.991 137 F HN -0.029 nan 8.300 nan 0.000 0.474 138 R N 0.847 121.247 120.500 -0.166 0.000 2.083 138 R HA -0.214 4.123 4.340 -0.006 0.000 0.237 138 R C 2.384 178.559 176.300 -0.209 0.000 1.137 138 R CA 2.167 58.112 56.100 -0.258 0.000 0.951 138 R CB -1.139 29.066 30.300 -0.158 0.000 0.851 138 R HN 0.542 nan 8.270 nan 0.000 0.434 139 Q N -0.272 119.454 119.800 -0.123 0.000 2.096 139 Q HA -0.173 4.164 4.340 -0.006 0.000 0.204 139 Q C 1.354 177.291 176.000 -0.105 0.000 0.982 139 Q CA 1.876 57.623 55.803 -0.094 0.000 0.850 139 Q CB -0.115 28.592 28.738 -0.052 0.000 0.901 139 Q HN 0.419 nan 8.270 nan 0.000 0.422 140 N N 0.360 118.994 118.700 -0.111 0.000 2.120 140 N HA -0.130 4.607 4.740 -0.006 0.000 0.188 140 N C 1.903 177.313 175.510 -0.167 0.000 1.024 140 N CA 0.973 53.960 53.050 -0.104 0.000 0.852 140 N CB -0.285 38.173 38.487 -0.047 0.000 1.003 140 N HN 0.279 nan 8.380 nan 0.000 0.424 141 L N 1.419 122.466 121.223 -0.293 0.000 1.994 141 L HA -0.136 4.201 4.340 -0.006 0.000 0.208 141 L C 2.240 178.992 176.870 -0.195 0.000 1.071 141 L CA 1.153 55.807 54.840 -0.310 0.000 0.745 141 L CB -0.439 41.338 42.059 -0.470 0.000 0.892 141 L HN 0.113 nan 8.230 nan 0.000 0.431 142 E N 0.377 120.476 120.200 -0.169 0.000 2.130 142 E HA -0.256 4.091 4.350 -0.006 0.000 0.196 142 E C 1.949 178.496 176.600 -0.087 0.000 0.998 142 E CA 1.422 57.756 56.400 -0.110 0.000 0.806 142 E CB -0.148 29.496 29.700 -0.094 0.000 0.738 142 E HN 0.595 nan 8.360 nan 0.000 0.459 143 E N -0.320 119.827 120.200 -0.087 0.000 2.435 143 E HA -0.043 4.303 4.350 -0.006 0.000 0.195 143 E C 0.908 177.470 176.600 -0.064 0.000 1.029 143 E CA 0.971 57.332 56.400 -0.065 0.000 0.865 143 E CB 0.267 29.934 29.700 -0.055 0.000 0.833 143 E HN 0.172 nan 8.360 nan 0.000 0.510 144 T N -2.081 112.424 114.554 -0.081 0.000 3.380 144 T HA 0.524 4.871 4.350 -0.006 0.000 0.289 144 T C 0.462 175.109 174.700 -0.089 0.000 1.012 144 T CA -0.205 61.850 62.100 -0.075 0.000 0.944 144 T CB 0.714 69.540 68.868 -0.070 0.000 1.172 144 T HN 0.202 nan 8.240 nan 0.000 0.502 148 Y N 3.382 123.625 120.300 -0.095 0.000 2.256 148 Y HA -0.036 4.511 4.550 -0.006 0.000 0.288 148 Y C 2.218 178.096 175.900 -0.037 0.000 1.155 148 Y CA 2.668 60.730 58.100 -0.064 0.000 1.203 148 Y CB -0.432 37.997 38.460 -0.052 0.000 0.980 148 Y HN 0.805 nan 8.280 nan 0.000 0.530 149 A N -0.086 122.768 122.820 0.057 0.000 1.986 149 A HA -0.312 4.005 4.320 -0.006 0.000 0.220 149 A C 2.017 179.553 177.584 -0.080 0.000 1.171 149 A CA 2.109 54.143 52.037 -0.006 0.000 0.640 149 A CB -0.667 18.342 19.000 0.015 0.000 0.811 149 A HN 0.608 nan 8.150 nan 0.000 0.451 150 Q N -0.473 119.270 119.800 -0.094 0.000 2.119 150 Q HA -0.113 4.224 4.340 -0.006 0.000 0.201 150 Q C 1.932 177.848 176.000 -0.140 0.000 0.972 150 Q CA 1.656 57.397 55.803 -0.103 0.000 0.847 150 Q CB -0.151 28.527 28.738 -0.100 0.000 0.903 150 Q HN 0.803 nan 8.270 nan 0.000 0.433 151 E N -0.595 119.473 120.200 -0.221 0.000 2.106 151 E HA -0.141 4.206 4.350 -0.006 0.000 0.192 151 E C 1.920 178.350 176.600 -0.284 0.000 0.984 151 E CA 1.200 57.433 56.400 -0.278 0.000 0.806 151 E CB 0.059 29.503 29.700 -0.428 0.000 0.750 151 E HN 0.137 nan 8.360 nan 0.000 0.458 152 V N 1.316 121.036 119.914 -0.323 0.000 2.343 152 V HA -0.195 3.922 4.120 -0.006 0.000 0.247 152 V C 1.458 177.491 176.094 -0.102 0.000 1.051 152 V CA 1.313 63.497 62.300 -0.194 0.000 1.036 152 V CB -0.356 31.398 31.823 -0.115 0.000 0.654 152 V HN 0.229 nan 8.190 nan 0.000 0.451 156 A N 1.350 124.172 122.820 0.004 0.000 1.908 156 A HA -0.183 4.134 4.320 -0.006 0.000 0.218 156 A C 1.987 179.614 177.584 0.071 0.000 1.181 156 A CA 2.218 54.278 52.037 0.037 0.000 0.627 156 A CB -0.503 18.504 19.000 0.013 0.000 0.818 156 A HN 0.567 nan 8.150 nan 0.000 0.445 157 E N -0.433 119.790 120.200 0.038 0.000 2.106 157 E HA -0.050 4.297 4.350 -0.006 0.000 0.192 157 E C 2.327 178.945 176.600 0.030 0.000 0.984 157 E CA 0.762 57.180 56.400 0.031 0.000 0.806 157 E CB -0.267 29.444 29.700 0.020 0.000 0.750 157 E HN 0.623 nan 8.360 nan 0.000 0.458 158 A N 1.111 123.951 122.820 0.033 0.000 1.902 158 A HA -0.246 4.070 4.320 -0.006 0.000 0.217 158 A C 1.941 179.551 177.584 0.045 0.000 1.181 158 A CA 1.962 54.012 52.037 0.023 0.000 0.623 158 A CB -0.755 18.252 19.000 0.011 0.000 0.818 158 A HN 0.293 nan 8.150 nan 0.000 0.443 159 H N 0.194 119.254 119.070 -0.017 0.000 2.353 159 H HA -0.053 4.499 4.556 -0.007 0.000 0.300 159 H C 1.882 177.204 175.328 -0.009 0.000 1.090 159 H CA 2.015 58.056 56.048 -0.012 0.000 1.327 159 H CB 0.066 29.821 29.762 -0.011 0.000 1.383 159 H HN 0.308 nan 8.280 nan 0.000 0.508 160 K N 0.248 120.624 120.400 -0.041 0.000 2.147 160 K HA -0.068 4.249 4.320 -0.006 0.000 0.205 160 K C 1.954 178.493 176.600 -0.101 0.000 1.049 160 K CA 0.922 57.157 56.287 -0.087 0.000 0.936 160 K CB -0.145 32.350 32.500 -0.008 0.000 0.722 160 K HN 0.403 nan 8.250 nan 0.000 0.446 161 L N 0.953 122.135 121.223 -0.068 0.000 2.650 161 L HA -0.035 4.301 4.340 -0.006 0.000 0.235 161 L C -0.065 176.759 176.870 -0.078 0.000 1.149 161 L CA 0.089 54.894 54.840 -0.058 0.000 0.887 161 L CB -0.615 41.425 42.059 -0.033 0.000 1.021 161 L HN 0.227 nan 8.230 nan 0.000 0.441 162 D N 0.324 120.643 120.400 -0.135 0.000 2.772 162 D HA -0.199 4.438 4.640 -0.006 0.000 0.233 162 D C -0.118 176.145 176.300 -0.062 0.000 1.143 162 D CA 0.585 54.504 54.000 -0.135 0.000 0.700 162 D CB -0.935 39.800 40.800 -0.109 0.000 1.076 162 D HN 0.180 nan 8.370 nan 0.000 0.430 163 L N 0.128 121.331 121.223 -0.034 0.000 2.371 163 L HA 0.350 4.687 4.340 -0.006 0.000 0.272 163 L C 0.853 177.744 176.870 0.034 0.000 1.124 163 L CA -1.061 53.780 54.840 0.002 0.000 0.816 163 L CB 0.751 42.809 42.059 -0.000 0.000 1.129 163 L HN 0.109 nan 8.230 nan 0.000 0.448 164 L N 2.760 124.009 121.223 0.043 0.000 2.455 164 L HA 0.181 4.518 4.340 -0.006 0.000 0.272 164 L C 0.253 177.155 176.870 0.053 0.000 1.174 164 L CA 0.560 55.441 54.840 0.068 0.000 0.869 164 L CB 0.735 42.846 42.059 0.086 0.000 1.130 164 L HN 0.714 nan 8.230 nan 0.000 0.474 165 T N 0.214 114.802 114.554 0.056 0.000 2.792 165 T HA 0.573 4.919 4.350 -0.006 0.000 0.280 165 T C 0.112 174.795 174.700 -0.029 0.000 0.990 165 T CA -0.080 62.026 62.100 0.009 0.000 0.960 165 T CB 1.253 70.133 68.868 0.020 0.000 0.939 165 T HN 0.715 nan 8.240 nan 0.000 0.439 166 T N 0.188 114.687 114.554 -0.093 0.000 3.732 166 T HA 0.414 4.760 4.350 -0.006 0.000 0.234 166 T C -2.765 171.762 174.700 -0.287 0.000 1.146 166 T CA -1.448 60.550 62.100 -0.170 0.000 1.454 166 T CB 0.270 69.020 68.868 -0.197 0.000 0.910 166 T HN 0.476 nan 8.240 nan 0.000 0.640 167 P HA 0.190 nan 4.420 nan 0.000 0.271 167 P C -0.650 176.520 177.300 -0.217 0.000 1.218 167 P CA -0.348 62.641 63.100 -0.185 0.000 0.780 167 P CB 0.602 32.267 31.700 -0.058 0.000 0.901 168 Y N 0.789 121.076 120.300 -0.021 0.000 2.425 168 Y HA 0.256 4.803 4.550 -0.004 0.000 0.331 168 Y C 1.116 177.030 175.900 0.024 0.000 1.157 168 Y CA 0.078 58.141 58.100 -0.062 0.000 1.372 168 Y CB 0.360 38.816 38.460 -0.008 0.000 1.253 168 Y HN 0.156 nan 8.280 nan 0.000 0.536 169 V N 0.315 120.237 119.914 0.013 0.000 2.735 169 V HA 0.502 4.619 4.120 -0.006 0.000 0.310 169 V C -0.778 175.158 176.094 -0.264 0.000 1.061 169 V CA -0.957 61.370 62.300 0.045 0.000 0.913 169 V CB 1.763 33.637 31.823 0.086 0.000 1.005 169 V HN 0.652 nan 8.190 nan 0.000 0.428 170 F N 1.950 121.882 119.950 -0.030 0.000 2.706 170 F HA 0.502 5.026 4.527 -0.005 0.000 0.313 170 F C 1.090 176.857 175.800 -0.056 0.000 1.096 170 F CA 0.483 58.456 58.000 -0.045 0.000 1.219 170 F CB 0.711 39.630 39.000 -0.136 0.000 1.051 170 F HN 0.847 nan 8.300 nan 0.000 0.568 171 S N -2.147 113.595 115.700 0.071 0.000 2.588 171 S HA 0.428 4.894 4.470 -0.006 0.000 0.269 171 S C -2.576 172.034 174.600 0.016 0.000 1.157 171 S CA -1.258 56.960 58.200 0.029 0.000 0.824 171 S CB 1.766 64.962 63.200 -0.007 0.000 1.126 171 S HN -0.303 nan 8.310 nan 0.000 0.464 172 P HA -0.067 nan 4.420 nan 0.000 0.216 172 P C 0.977 178.287 177.300 0.015 0.000 1.150 172 P CA 1.465 64.574 63.100 0.014 0.000 0.837 172 P CB -0.017 31.689 31.700 0.011 0.000 0.786 173 E N -0.435 119.768 120.200 0.005 0.000 2.058 173 E HA -0.190 4.157 4.350 -0.006 0.000 0.194 173 E C 1.741 178.358 176.600 0.029 0.000 0.997 173 E CA 1.458 57.862 56.400 0.008 0.000 0.801 173 E CB -0.808 28.884 29.700 -0.012 0.000 0.746 173 E HN 0.279 nan 8.360 nan 0.000 0.450 174 D N 0.035 120.437 120.400 0.003 0.000 2.144 174 D HA -0.122 4.514 4.640 -0.006 0.000 0.199 174 D C 1.827 178.209 176.300 0.136 0.000 0.984 174 D CA 1.400 55.445 54.000 0.074 0.000 0.834 174 D CB -0.377 40.385 40.800 -0.063 0.000 0.955 174 D HN 0.219 nan 8.370 nan 0.000 0.465 175 A N 0.560 123.424 122.820 0.073 0.000 1.902 175 A HA -0.130 4.187 4.320 -0.006 0.000 0.217 175 A C 2.520 180.135 177.584 0.051 0.000 1.181 175 A CA 1.196 53.269 52.037 0.060 0.000 0.623 175 A CB -0.764 18.257 19.000 0.035 0.000 0.818 175 A HN 0.140 nan 8.150 nan 0.000 0.443 176 V N 0.187 120.127 119.914 0.045 0.000 2.295 176 V HA -0.114 4.003 4.120 -0.006 0.000 0.246 176 V C 2.067 178.186 176.094 0.042 0.000 1.049 176 V CA 1.122 63.443 62.300 0.035 0.000 1.024 176 V CB -1.515 30.325 31.823 0.027 0.000 0.648 176 V HN 0.672 nan 8.190 nan 0.000 0.447 180 K N 1.006 121.390 120.400 -0.026 0.000 2.147 180 K HA 0.064 4.380 4.320 -0.006 0.000 0.205 180 K C 1.892 178.458 176.600 -0.055 0.000 1.049 180 K CA 1.197 57.465 56.287 -0.031 0.000 0.936 180 K CB -0.182 32.313 32.500 -0.008 0.000 0.722 180 K HN 0.513 nan 8.250 nan 0.000 0.446 181 A N 0.501 123.283 122.820 -0.063 0.000 2.168 181 A HA 0.070 4.387 4.320 -0.006 0.000 0.215 181 A C 1.423 178.882 177.584 -0.208 0.000 1.152 181 A CA 1.156 53.144 52.037 -0.081 0.000 0.716 181 A CB -0.363 18.604 19.000 -0.055 0.000 0.794 181 A HN 0.434 nan 8.150 nan 0.000 0.465 182 G N -2.256 106.358 108.800 -0.310 0.000 2.131 182 G HA2 0.187 4.144 3.960 -0.006 0.000 0.201 182 G HA3 0.187 4.144 3.960 -0.006 0.000 0.201 182 G C 0.310 174.913 174.900 -0.494 0.000 1.000 182 G CA 0.090 44.771 45.100 -0.699 0.000 0.680 182 G HN 1.562 nan 8.290 nan 0.000 0.514 183 A N 0.143 122.836 122.820 -0.212 0.000 2.567 183 A HA 0.446 4.762 4.320 -0.006 0.000 0.240 183 A C 1.323 178.869 177.584 -0.063 0.000 1.053 183 A CA 1.094 53.071 52.037 -0.100 0.000 0.755 183 A CB 0.280 19.245 19.000 -0.058 0.000 0.978 183 A HN 0.303 nan 8.150 nan 0.000 0.507 184 D N 1.249 121.645 120.400 -0.007 0.000 2.137 184 D HA 0.074 4.711 4.640 -0.006 0.000 0.202 184 D C 0.362 176.683 176.300 0.035 0.000 0.970 184 D CA 1.426 55.449 54.000 0.038 0.000 0.837 184 D CB 0.148 41.001 40.800 0.089 0.000 0.981 184 D HN 0.587 nan 8.370 nan 0.000 0.475 185 I N 1.156 121.731 120.570 0.008 0.000 2.533 185 I HA 0.242 4.408 4.170 -0.006 0.000 0.290 185 I C -0.794 175.294 176.117 -0.048 0.000 1.056 185 I CA -0.613 60.680 61.300 -0.012 0.000 1.057 185 I CB 2.811 40.784 38.000 -0.046 0.000 1.240 185 I HN -0.296 nan 8.210 nan 0.000 0.423 186 L N 6.219 127.425 121.223 -0.029 0.000 2.296 186 L HA 0.503 4.840 4.340 -0.006 0.000 0.286 186 L C -0.543 176.289 176.870 -0.064 0.000 1.023 186 L CA -0.960 53.855 54.840 -0.043 0.000 0.812 186 L CB 1.862 43.920 42.059 -0.002 0.000 1.223 186 L HN 0.275 nan 8.230 nan 0.000 0.421 187 V N 2.314 122.151 119.914 -0.128 0.000 2.348 187 V HA 0.131 4.248 4.120 -0.006 0.000 0.270 187 V C 0.092 176.190 176.094 0.007 0.000 1.037 187 V CA -0.539 61.696 62.300 -0.107 0.000 0.872 187 V CB 1.060 32.680 31.823 -0.338 0.000 1.002 187 V HN 0.824 nan 8.190 nan 0.000 0.464 188 C N 6.365 125.682 119.300 0.027 0.000 2.416 188 C HA 0.311 4.768 4.460 -0.006 0.000 0.355 188 C C 0.693 175.723 174.990 0.067 0.000 1.211 188 C CA -0.441 58.590 59.018 0.023 0.000 1.699 188 C CB -1.568 26.189 27.740 0.028 0.000 2.310 188 C HN 0.851 nan 8.230 nan 0.000 0.539 192 L N 1.643 123.007 121.223 0.236 0.000 2.513 192 L HA 0.436 4.773 4.340 -0.006 0.000 0.272 192 L C 1.339 178.280 176.870 0.117 0.000 1.187 192 L CA 0.307 55.268 54.840 0.202 0.000 0.895 192 L CB 0.020 42.168 42.059 0.148 0.000 1.147 192 L HN 0.702 nan 8.230 nan 0.000 0.483 204 K N 1.043 121.472 120.400 0.049 0.000 2.350 204 K HA 0.443 4.759 4.320 -0.006 0.000 0.279 204 K C 1.011 177.635 176.600 0.039 0.000 1.027 204 K CA 0.237 56.553 56.287 0.048 0.000 0.969 204 K CB 1.072 33.611 32.500 0.065 0.000 0.954 204 K HN 0.669 nan 8.250 nan 0.000 0.474 208 D N 0.649 121.089 120.400 0.067 0.000 2.123 208 D HA -0.105 4.532 4.640 -0.006 0.000 0.196 208 D C 1.952 178.291 176.300 0.065 0.000 0.992 208 D CA 1.067 55.101 54.000 0.057 0.000 0.833 208 D CB -0.262 40.569 40.800 0.051 0.000 0.954 208 D HN 0.280 nan 8.370 nan 0.000 0.455 209 C N 0.246 119.595 119.300 0.082 0.000 2.432 209 C HA -0.075 4.382 4.460 -0.006 0.000 0.277 209 C C 2.961 177.997 174.990 0.076 0.000 1.249 209 C CA 0.077 59.148 59.018 0.087 0.000 1.725 209 C CB -0.864 26.941 27.740 0.108 0.000 2.028 209 C HN 0.169 nan 8.230 nan 0.000 0.477 210 V N 1.113 121.079 119.914 0.087 0.000 2.282 210 V HA -0.263 3.854 4.120 -0.006 0.000 0.249 210 V C 2.522 178.628 176.094 0.020 0.000 1.057 210 V CA 2.591 64.913 62.300 0.037 0.000 1.032 210 V CB -0.929 30.913 31.823 0.033 0.000 0.645 210 V HN 0.577 nan 8.190 nan 0.000 0.447 211 S N -0.231 115.488 115.700 0.032 0.000 2.348 211 S HA -0.174 4.293 4.470 -0.006 0.000 0.221 211 S C 1.863 176.475 174.600 0.021 0.000 1.033 211 S CA 1.759 59.972 58.200 0.022 0.000 1.010 211 S CB -0.454 62.762 63.200 0.027 0.000 0.891 211 S HN 0.418 nan 8.310 nan 0.000 0.442 212 L N 1.844 123.086 121.223 0.032 0.000 2.046 212 L HA 0.024 4.361 4.340 -0.006 0.000 0.208 212 L C 1.936 178.821 176.870 0.025 0.000 1.077 212 L CA 1.506 56.365 54.840 0.032 0.000 0.747 212 L CB -0.645 41.442 42.059 0.047 0.000 0.896 212 L HN 0.292 nan 8.230 nan 0.000 0.432 213 I N -0.324 120.261 120.570 0.025 0.000 2.179 213 I HA -0.324 3.843 4.170 -0.006 0.000 0.242 213 I C 2.123 178.237 176.117 -0.005 0.000 1.088 213 I CA 1.246 62.554 61.300 0.013 0.000 1.357 213 I CB -0.552 37.456 38.000 0.014 0.000 1.051 213 I HN 0.355 nan 8.210 nan 0.000 0.409 214 N N 0.809 119.503 118.700 -0.010 0.000 2.149 214 N HA -0.206 4.531 4.740 -0.006 0.000 0.188 214 N C 1.732 177.237 175.510 -0.008 0.000 1.019 214 N CA 1.386 54.425 53.050 -0.018 0.000 0.857 214 N CB -0.290 38.185 38.487 -0.020 0.000 0.997 214 N HN 0.468 nan 8.380 nan 0.000 0.426 215 E N -0.056 120.145 120.200 0.002 0.000 2.077 215 E HA -0.101 4.246 4.350 -0.006 0.000 0.193 215 E C 2.057 178.661 176.600 0.007 0.000 0.989 215 E CA 0.941 57.345 56.400 0.005 0.000 0.800 215 E CB -0.065 29.641 29.700 0.010 0.000 0.746 215 E HN 0.346 nan 8.360 nan 0.000 0.452 216 C N 0.448 119.753 119.300 0.009 0.000 2.425 216 C HA -0.103 4.354 4.460 -0.006 0.000 0.277 216 C C 2.561 177.555 174.990 0.007 0.000 1.280 216 C CA 0.266 59.290 59.018 0.011 0.000 1.744 216 C CB -0.746 27.002 27.740 0.012 0.000 1.989 216 C HN 0.383 nan 8.230 nan 0.000 0.491 217 I N 0.872 121.440 120.570 -0.003 0.000 2.142 217 I HA -0.190 3.976 4.170 -0.006 0.000 0.240 217 I C 2.578 178.696 176.117 0.002 0.000 1.078 217 I CA 1.474 62.769 61.300 -0.007 0.000 1.343 217 I CB -0.485 37.496 38.000 -0.032 0.000 1.046 217 I HN 0.300 nan 8.210 nan 0.000 0.405 218 E N 0.845 121.045 120.200 -0.000 0.000 2.110 218 E HA -0.187 4.160 4.350 -0.006 0.000 0.193 218 E C 2.314 178.919 176.600 0.008 0.000 0.988 218 E CA 1.366 57.768 56.400 0.004 0.000 0.804 218 E CB -0.425 29.276 29.700 0.002 0.000 0.745 218 E HN 0.516 nan 8.360 nan 0.000 0.458 219 A N 1.741 124.567 122.820 0.010 0.000 1.883 219 A HA -0.137 4.179 4.320 -0.006 0.000 0.217 219 A C 2.473 180.066 177.584 0.015 0.000 1.186 219 A CA 2.344 54.388 52.037 0.013 0.000 0.624 219 A CB -0.746 18.263 19.000 0.015 0.000 0.822 219 A HN 0.280 nan 8.150 nan 0.000 0.444 220 A N -0.432 122.399 122.820 0.017 0.000 1.908 220 A HA -0.198 4.119 4.320 -0.006 0.000 0.218 220 A C 2.242 179.837 177.584 0.018 0.000 1.181 220 A CA 1.641 53.689 52.037 0.019 0.000 0.627 220 A CB -0.502 18.513 19.000 0.024 0.000 0.818 220 A HN 0.546 nan 8.150 nan 0.000 0.445 221 R N -0.612 119.899 120.500 0.018 0.000 2.148 221 R HA -0.095 4.242 4.340 -0.006 0.000 0.227 221 R C 2.319 178.627 176.300 0.014 0.000 1.103 221 R CA 1.630 57.741 56.100 0.019 0.000 0.983 221 R CB -0.598 29.712 30.300 0.018 0.000 0.874 221 R HN 0.797 nan 8.270 nan 0.000 0.451 222 T N -1.162 113.399 114.554 0.012 0.000 2.929 222 T HA -0.043 4.303 4.350 -0.006 0.000 0.271 222 T C 1.700 176.406 174.700 0.009 0.000 1.085 222 T CA 0.776 62.882 62.100 0.010 0.000 1.125 222 T CB 0.002 68.875 68.868 0.009 0.000 0.874 222 T HN -0.016 nan 8.240 nan 0.000 0.494 223 I N -0.107 120.468 120.570 0.009 0.000 2.729 223 I HA 0.424 4.591 4.170 -0.006 0.000 0.256 223 I C 1.360 177.480 176.117 0.005 0.000 1.115 223 I CA 0.440 61.744 61.300 0.006 0.000 1.446 223 I CB -0.504 37.498 38.000 0.003 0.000 1.176 223 I HN 0.217 nan 8.210 nan 0.000 0.446 224 R N 0.368 120.873 120.500 0.009 0.000 2.604 224 R HA 0.164 4.501 4.340 -0.006 0.000 0.261 224 R C -0.669 175.642 176.300 0.019 0.000 1.080 224 R CA -0.403 55.704 56.100 0.010 0.000 0.917 224 R CB 1.939 32.241 30.300 0.003 0.000 1.252 224 R HN -0.136 nan 8.270 nan 0.000 0.456 225 D N 0.607 121.020 120.400 0.022 0.000 2.339 225 D HA -0.034 4.602 4.640 -0.006 0.000 0.217 225 D C 0.287 176.611 176.300 0.040 0.000 1.050 225 D CA 0.761 54.779 54.000 0.031 0.000 0.856 225 D CB 0.495 41.311 40.800 0.026 0.000 0.922 225 D HN 0.487 nan 8.370 nan 0.000 0.518 226 D N -0.213 120.205 120.400 0.030 0.000 2.501 226 D HA 0.048 4.685 4.640 -0.006 0.000 0.226 226 D C 0.450 176.764 176.300 0.022 0.000 1.198 226 D CA -0.337 53.676 54.000 0.022 0.000 0.830 226 D CB -0.193 40.614 40.800 0.012 0.000 1.014 226 D HN 0.110 nan 8.370 nan 0.000 0.496 227 I N 0.812 121.410 120.570 0.047 0.000 2.474 227 I HA 0.213 4.379 4.170 -0.006 0.000 0.287 227 I C 0.614 176.792 176.117 0.103 0.000 1.048 227 I CA -0.788 60.545 61.300 0.054 0.000 1.383 227 I CB 1.424 39.451 38.000 0.046 0.000 1.412 227 I HN -0.198 nan 8.210 nan 0.000 0.531 228 I N 6.434 127.048 120.570 0.073 0.000 2.395 228 I HA 0.227 4.393 4.170 -0.006 0.000 0.289 228 I C -0.202 176.043 176.117 0.213 0.000 1.023 228 I CA -0.189 61.181 61.300 0.116 0.000 1.350 228 I CB 0.702 38.709 38.000 0.010 0.000 1.409 228 I HN 0.274 nan 8.210 nan 0.000 0.507 229 I N 7.587 128.398 120.570 0.402 0.000 2.436 229 I HA 0.455 4.621 4.170 -0.006 0.000 0.289 229 I C -0.345 175.817 176.117 0.076 0.000 1.010 229 I CA -0.426 60.946 61.300 0.119 0.000 1.098 229 I CB 1.454 39.444 38.000 -0.018 0.000 1.266 229 I HN 0.394 nan 8.210 nan 0.000 0.434 230 L N 4.789 126.036 121.223 0.039 0.000 2.354 230 L HA 0.568 4.904 4.340 -0.006 0.000 0.269 230 L C 0.472 177.382 176.870 0.068 0.000 1.005 230 L CA -0.658 54.214 54.840 0.053 0.000 0.819 230 L CB 2.215 44.285 42.059 0.018 0.000 1.311 230 L HN 0.652 nan 8.230 nan 0.000 0.423 231 S N -0.444 115.338 115.700 0.137 0.000 2.687 231 S HA 0.714 5.181 4.470 -0.006 0.000 0.283 231 S C -0.843 173.868 174.600 0.185 0.000 1.170 231 S CA -0.475 57.829 58.200 0.174 0.000 1.008 231 S CB 1.774 65.113 63.200 0.231 0.000 1.026 231 S HN 0.786 nan 8.310 nan 0.000 0.541 232 H N -1.156 117.934 119.070 0.033 0.000 3.060 232 H HA 0.552 5.104 4.556 -0.006 0.000 0.330 232 H C -0.142 175.141 175.328 -0.076 0.000 1.305 232 H CA 0.743 56.745 56.048 -0.077 0.000 1.209 232 H CB 0.954 30.639 29.762 -0.129 0.000 1.913 232 H HN 1.547 nan 8.280 nan 0.000 0.534 233 G N 0.906 109.187 108.800 -0.865 0.000 2.685 233 G HA2 0.386 4.343 3.960 -0.006 0.000 0.387 233 G HA3 0.386 4.343 3.960 -0.006 0.000 0.387 233 G C 0.797 175.608 174.900 -0.148 0.000 1.324 233 G CA 0.569 45.300 45.100 -0.615 0.000 0.878 233 G HN 1.991 nan 8.290 nan 0.000 0.527 234 G N -0.369 108.419 108.800 -0.020 0.000 2.634 234 G HA2 -0.084 3.873 3.960 -0.006 0.000 0.309 234 G HA3 -0.084 3.873 3.960 -0.006 0.000 0.309 234 G C -0.268 174.641 174.900 0.014 0.000 1.265 234 G CA 1.692 46.813 45.100 0.035 0.000 0.998 234 G HN 1.597 nan 8.290 nan 0.000 0.551 235 P HA 0.222 nan 4.420 nan 0.000 0.253 235 P C 0.681 177.984 177.300 0.006 0.000 1.260 235 P CA 0.279 63.384 63.100 0.008 0.000 0.800 235 P CB -0.110 31.592 31.700 0.002 0.000 1.162 236 I N 0.334 120.921 120.570 0.030 0.000 2.278 236 I HA 0.177 4.344 4.170 -0.006 0.000 0.300 236 I C 1.359 177.499 176.117 0.037 0.000 1.174 236 I CA -0.303 61.025 61.300 0.047 0.000 1.347 236 I CB 0.229 38.325 38.000 0.159 0.000 1.473 236 I HN -0.097 nan 8.210 nan 0.000 0.595 237 A N 5.019 127.822 122.820 -0.028 0.000 2.252 237 A HA 0.216 4.532 4.320 -0.006 0.000 0.213 237 A C 0.495 178.043 177.584 -0.059 0.000 1.188 237 A CA 0.277 52.306 52.037 -0.012 0.000 0.863 237 A CB -0.144 18.848 19.000 -0.014 0.000 0.893 237 A HN 0.747 nan 8.150 nan 0.000 0.495 238 N N -3.435 115.167 118.700 -0.164 0.000 3.046 238 N HA 0.348 5.084 4.740 -0.006 0.000 0.243 238 N C -3.024 172.324 175.510 -0.269 0.000 1.452 238 N CA -1.383 51.562 53.050 -0.175 0.000 0.882 238 N CB 0.407 38.836 38.487 -0.096 0.000 1.425 238 N HN -0.298 nan 8.380 nan 0.000 0.517 239 P HA -0.224 nan 4.420 nan 0.000 0.216 239 P C 0.923 178.136 177.300 -0.146 0.000 1.154 239 P CA 1.617 64.600 63.100 -0.195 0.000 0.865 239 P CB 0.292 31.928 31.700 -0.107 0.000 0.789 240 E N -0.492 119.648 120.200 -0.100 0.000 2.085 240 E HA -0.229 4.118 4.350 -0.006 0.000 0.194 240 E C 1.355 177.935 176.600 -0.034 0.000 0.994 240 E CA 1.381 57.748 56.400 -0.055 0.000 0.801 240 E CB -0.317 29.353 29.700 -0.050 0.000 0.743 240 E HN 0.186 nan 8.360 nan 0.000 0.453 241 D N 0.121 120.473 120.400 -0.080 0.000 2.117 241 D HA -0.098 4.539 4.640 -0.006 0.000 0.198 241 D C 1.837 178.134 176.300 -0.005 0.000 0.982 241 D CA 1.235 55.214 54.000 -0.035 0.000 0.828 241 D CB -0.342 40.410 40.800 -0.080 0.000 0.967 241 D HN 0.272 nan 8.370 nan 0.000 0.464 242 A N 1.078 123.785 122.820 -0.189 0.000 1.908 242 A HA -0.215 4.102 4.320 -0.006 0.000 0.218 242 A C 2.199 179.752 177.584 -0.052 0.000 1.181 242 A CA 1.639 53.546 52.037 -0.217 0.000 0.627 242 A CB -0.521 18.126 19.000 -0.588 0.000 0.818 242 A HN 0.119 nan 8.150 nan 0.000 0.445 243 R N -1.774 118.702 120.500 -0.039 0.000 2.075 243 R HA -0.141 4.195 4.340 -0.006 0.000 0.232 243 R C 1.979 178.302 176.300 0.039 0.000 1.126 243 R CA 1.684 57.785 56.100 0.001 0.000 0.963 243 R CB -0.472 29.830 30.300 0.002 0.000 0.858 243 R HN 0.496 nan 8.270 nan 0.000 0.435 244 F N 1.405 121.325 119.950 -0.051 0.000 2.091 244 F HA -0.280 4.244 4.527 -0.005 0.000 0.299 244 F C 1.883 177.669 175.800 -0.023 0.000 1.103 244 F CA 1.507 59.486 58.000 -0.034 0.000 1.228 244 F CB -0.173 38.806 39.000 -0.036 0.000 0.984 244 F HN 0.000 nan 8.300 nan 0.000 0.477 245 I N 0.269 120.819 120.570 -0.035 0.000 2.226 245 I HA -0.288 3.879 4.170 -0.006 0.000 0.245 245 I C 2.554 178.586 176.117 -0.141 0.000 1.100 245 I CA 1.268 62.508 61.300 -0.099 0.000 1.374 245 I CB -1.437 36.598 38.000 0.059 0.000 1.057 245 I HN 0.273 nan 8.210 nan 0.000 0.413 246 L N 0.379 121.553 121.223 -0.081 0.000 2.012 246 L HA -0.271 4.065 4.340 -0.006 0.000 0.210 246 L C 2.281 179.080 176.870 -0.118 0.000 1.073 246 L CA 1.590 56.385 54.840 -0.076 0.000 0.748 246 L CB -0.773 41.267 42.059 -0.032 0.000 0.891 246 L HN 0.233 nan 8.230 nan 0.000 0.431 247 D N -0.484 119.825 120.400 -0.152 0.000 2.149 247 D HA -0.144 4.493 4.640 -0.006 0.000 0.198 247 D C 2.327 178.491 176.300 -0.226 0.000 0.990 247 D CA 1.406 55.306 54.000 -0.168 0.000 0.839 247 D CB -0.036 40.665 40.800 -0.165 0.000 0.948 247 D HN 0.177 nan 8.370 nan 0.000 0.460 248 S N -0.878 114.604 115.700 -0.363 0.000 2.478 248 S HA 0.019 4.485 4.470 -0.006 0.000 0.222 248 S C 0.857 175.332 174.600 -0.208 0.000 1.008 248 S CA 0.098 58.080 58.200 -0.363 0.000 0.928 248 S CB 0.547 63.371 63.200 -0.626 0.000 0.781 248 S HN 0.236 nan 8.310 nan 0.000 0.518 249 C N 2.624 121.820 119.300 -0.173 0.000 2.816 249 C HA 0.370 4.827 4.460 -0.006 0.000 0.255 249 C C 1.346 176.265 174.990 -0.118 0.000 1.141 249 C CA -1.042 57.903 59.018 -0.121 0.000 1.554 249 C CB -0.134 27.545 27.740 -0.101 0.000 1.778 249 C HN 0.504 nan 8.230 nan 0.000 0.429 250 Q N 1.396 121.137 119.800 -0.099 0.000 2.226 250 Q HA -0.086 4.250 4.340 -0.006 0.000 0.204 250 Q C 2.062 177.996 176.000 -0.111 0.000 0.975 250 Q CA 1.531 57.283 55.803 -0.085 0.000 0.866 250 Q CB 0.100 28.806 28.738 -0.055 0.000 0.915 250 Q HN 0.935 nan 8.270 nan 0.000 0.440 251 G N -0.109 108.611 108.800 -0.134 0.000 3.026 251 G HA2 -0.037 3.919 3.960 -0.006 0.000 0.208 251 G HA3 -0.037 3.919 3.960 -0.006 0.000 0.208 251 G C -0.009 174.605 174.900 -0.477 0.000 1.169 251 G CA -0.358 44.615 45.100 -0.211 0.000 0.788 251 G HN 0.289 nan 8.290 nan 0.000 0.533 252 C N 0.955 120.032 119.300 -0.372 0.000 2.369 252 C HA 0.579 5.036 4.460 -0.006 0.000 0.358 252 C C 1.049 175.805 174.990 -0.391 0.000 1.274 252 C CA -0.737 58.058 59.018 -0.370 0.000 1.935 252 C CB -0.344 27.311 27.740 -0.142 0.000 2.431 252 C HN 0.611 nan 8.230 nan 0.000 0.545 253 H N 2.959 122.040 119.070 0.018 0.000 2.594 253 H HA 0.479 5.033 4.556 -0.003 0.000 0.279 253 H C 0.994 176.337 175.328 0.025 0.000 1.042 253 H CA 0.589 56.647 56.048 0.017 0.000 1.177 253 H CB 0.370 30.138 29.762 0.011 0.000 1.524 253 H HN 0.975 nan 8.280 nan 0.000 0.537 254 G N -0.081 108.789 108.800 0.116 0.000 2.367 254 G HA2 0.237 4.193 3.960 -0.006 0.000 0.272 254 G HA3 0.237 4.193 3.960 -0.006 0.000 0.272 254 G C -2.093 172.940 174.900 0.222 0.000 1.271 254 G CA -0.883 44.302 45.100 0.142 0.000 0.893 254 G HN 0.086 nan 8.290 nan 0.000 0.485 255 F N -0.077 119.898 119.950 0.042 0.000 2.608 255 F HA 0.734 5.257 4.527 -0.007 0.000 0.309 255 F C -1.812 174.054 175.800 0.111 0.000 1.103 255 F CA -1.297 56.748 58.000 0.076 0.000 0.954 255 F CB 2.052 41.081 39.000 0.048 0.000 1.267 255 F HN 0.698 nan 8.300 nan 0.000 0.444 256 Y N 4.506 124.303 120.300 -0.838 0.000 2.328 256 Y HA 0.735 5.281 4.550 -0.006 0.000 0.337 256 Y C -0.469 174.806 175.900 -1.042 0.000 0.966 256 Y CA -0.772 56.906 58.100 -0.703 0.000 1.136 256 Y CB 1.541 39.738 38.460 -0.438 0.000 1.170 256 Y HN 0.791 nan 8.280 nan 0.000 0.470 257 G N 2.742 110.830 108.800 -1.186 0.000 2.495 257 G HA2 0.632 4.588 3.960 -0.006 0.000 0.318 257 G HA3 0.632 4.588 3.960 -0.006 0.000 0.318 257 G C -0.809 173.715 174.900 -0.627 0.000 1.257 257 G CA -0.252 44.490 45.100 -0.597 0.000 0.962 257 G HN 0.938 nan 8.290 nan 0.000 0.483 258 A N 1.195 123.852 122.820 -0.272 0.000 1.922 258 A HA 0.449 4.765 4.320 -0.006 0.000 0.192 258 A C 2.304 179.867 177.584 -0.036 0.000 2.007 258 A CA 1.371 53.293 52.037 -0.191 0.000 1.054 258 A CB -0.655 18.293 19.000 -0.086 0.000 1.106 258 A HN 1.071 nan 8.150 nan 0.000 0.639 259 S N 1.049 116.779 115.700 0.051 0.000 2.365 259 S HA -0.124 4.343 4.470 -0.006 0.000 0.225 259 S C 1.526 176.158 174.600 0.054 0.000 1.039 259 S CA 1.920 60.159 58.200 0.065 0.000 1.033 259 S CB -0.767 62.489 63.200 0.094 0.000 0.887 259 S HN 1.031 nan 8.310 nan 0.000 0.447 263 R N 0.962 121.472 120.500 0.017 0.000 2.052 263 R HA 0.094 4.431 4.340 -0.006 0.000 0.226 263 R C 2.199 178.516 176.300 0.028 0.000 1.145 263 R CA 1.356 57.473 56.100 0.029 0.000 0.952 263 R CB -0.149 30.177 30.300 0.043 0.000 0.847 263 R HN 0.210 nan 8.270 nan 0.000 0.431 264 L N 1.294 122.534 121.223 0.028 0.000 2.027 264 L HA 0.047 4.384 4.340 -0.006 0.000 0.206 264 L C -1.080 175.801 176.870 0.019 0.000 1.074 264 L CA 1.613 56.468 54.840 0.025 0.000 0.745 264 L CB -0.944 41.130 42.059 0.025 0.000 0.898 264 L HN 0.116 nan 8.230 nan 0.000 0.433 265 P HA -0.145 nan 4.420 nan 0.000 0.215 265 P C 1.593 178.902 177.300 0.015 0.000 1.157 265 P CA 2.047 65.155 63.100 0.013 0.000 0.868 265 P CB -0.169 31.537 31.700 0.010 0.000 0.788 266 A N -0.087 122.742 122.820 0.016 0.000 1.877 266 A HA -0.256 4.061 4.320 -0.006 0.000 0.216 266 A C 2.216 179.813 177.584 0.022 0.000 1.186 266 A CA 1.843 53.892 52.037 0.019 0.000 0.620 266 A CB -1.396 17.615 19.000 0.019 0.000 0.822 266 A HN 0.146 nan 8.150 nan 0.000 0.443 267 E N -0.416 119.798 120.200 0.023 0.000 2.049 267 E HA -0.239 4.108 4.350 -0.006 0.000 0.198 267 E C 2.079 178.692 176.600 0.022 0.000 1.007 267 E CA 1.702 58.116 56.400 0.024 0.000 0.809 267 E CB -0.181 29.534 29.700 0.025 0.000 0.749 267 E HN 0.746 nan 8.360 nan 0.000 0.450 268 E N -0.055 120.156 120.200 0.019 0.000 2.107 268 E HA -0.133 4.214 4.350 -0.006 0.000 0.191 268 E C 2.002 178.612 176.600 0.016 0.000 0.982 268 E CA 0.724 57.133 56.400 0.016 0.000 0.809 268 E CB -0.040 29.667 29.700 0.011 0.000 0.756 268 E HN 0.221 nan 8.360 nan 0.000 0.459 269 A N 1.126 123.956 122.820 0.017 0.000 1.929 269 A HA -0.116 4.200 4.320 -0.006 0.000 0.216 269 A C 2.138 179.739 177.584 0.029 0.000 1.176 269 A CA 0.861 52.910 52.037 0.019 0.000 0.628 269 A CB -0.411 18.599 19.000 0.018 0.000 0.816 269 A HN 0.108 nan 8.150 nan 0.000 0.444 270 I N -1.124 119.466 120.570 0.033 0.000 2.286 270 I HA -0.199 3.968 4.170 -0.006 0.000 0.245 270 I C 2.668 178.813 176.117 0.046 0.000 1.104 270 I CA 1.374 62.700 61.300 0.043 0.000 1.397 270 I CB -0.309 37.714 38.000 0.038 0.000 1.072 270 I HN 0.366 nan 8.210 nan 0.000 0.417 271 R N 0.922 121.443 120.500 0.035 0.000 2.094 271 R HA -0.190 4.147 4.340 -0.006 0.000 0.239 271 R C 2.432 178.752 176.300 0.034 0.000 1.137 271 R CA 2.209 58.328 56.100 0.033 0.000 0.943 271 R CB -0.185 30.129 30.300 0.024 0.000 0.850 271 R HN 0.208 nan 8.270 nan 0.000 0.433 272 S N 0.476 116.191 115.700 0.025 0.000 2.370 272 S HA -0.215 4.252 4.470 -0.006 0.000 0.226 272 S C 1.778 176.388 174.600 0.017 0.000 1.033 272 S CA 1.563 59.772 58.200 0.015 0.000 1.011 272 S CB -0.308 62.894 63.200 0.004 0.000 0.852 272 S HN 0.356 nan 8.310 nan 0.000 0.457 273 Q N 1.131 120.954 119.800 0.037 0.000 2.119 273 Q HA -0.056 4.281 4.340 -0.006 0.000 0.201 273 Q C 2.052 178.144 176.000 0.154 0.000 0.972 273 Q CA 1.819 57.658 55.803 0.060 0.000 0.847 273 Q CB -0.886 27.915 28.738 0.103 0.000 0.903 273 Q HN 0.486 nan 8.270 nan 0.000 0.433 274 T N 0.666 115.308 114.554 0.146 0.000 2.708 274 T HA -0.104 4.242 4.350 -0.006 0.000 0.266 274 T C 1.698 176.478 174.700 0.133 0.000 1.037 274 T CA 1.353 63.549 62.100 0.161 0.000 1.146 274 T CB -0.292 68.630 68.868 0.090 0.000 0.865 274 T HN 0.223 nan 8.240 nan 0.000 0.435 275 L N 0.742 122.009 121.223 0.073 0.000 2.046 275 L HA -0.127 4.209 4.340 -0.006 0.000 0.208 275 L C 3.058 179.948 176.870 0.033 0.000 1.077 275 L CA 1.257 56.124 54.840 0.047 0.000 0.747 275 L CB -0.702 41.371 42.059 0.024 0.000 0.896 275 L HN 0.256 nan 8.230 nan 0.000 0.432 276 A N -0.209 122.608 122.820 -0.006 0.000 1.908 276 A HA -0.243 4.074 4.320 -0.006 0.000 0.218 276 A C 2.030 179.551 177.584 -0.106 0.000 1.181 276 A CA 1.738 53.719 52.037 -0.094 0.000 0.627 276 A CB -0.807 18.078 19.000 -0.191 0.000 0.818 276 A HN 0.308 nan 8.150 nan 0.000 0.445 277 F N 0.007 119.958 119.950 0.002 0.000 2.146 277 F HA -0.046 4.477 4.527 -0.006 0.000 0.298 277 F C 2.257 178.058 175.800 0.002 0.000 1.096 277 F CA 1.721 59.722 58.000 0.002 0.000 1.275 277 F CB -0.208 38.793 39.000 0.002 0.000 1.008 277 F HN 0.123 nan 8.300 nan 0.000 0.480 278 K N -0.209 120.304 120.400 0.188 0.000 2.209 278 K HA -0.073 4.244 4.320 -0.006 0.000 0.204 278 K C 2.020 178.661 176.600 0.067 0.000 1.048 278 K CA 1.007 57.358 56.287 0.106 0.000 0.940 278 K CB -0.338 32.206 32.500 0.074 0.000 0.729 278 K HN 0.201 nan 8.250 nan 0.000 0.451 279 A N 1.785 124.634 122.820 0.048 0.000 2.206 279 A HA 0.050 4.367 4.320 -0.006 0.000 0.211 279 A C 1.057 178.653 177.584 0.021 0.000 1.158 279 A CA -0.065 51.985 52.037 0.022 0.000 0.761 279 A CB -0.747 18.253 19.000 0.001 0.000 0.801 279 A HN 0.419 nan 8.150 nan 0.000 0.473 280 I N -2.372 118.221 120.570 0.038 0.000 2.696 280 I HA 0.514 4.680 4.170 -0.006 0.000 0.284 280 I C -0.321 175.817 176.117 0.034 0.000 1.129 280 I CA -0.437 60.885 61.300 0.036 0.000 1.410 280 I CB 0.562 38.601 38.000 0.065 0.000 1.399 280 I HN -0.048 nan 8.210 nan 0.000 0.579 281 R N 4.085 124.600 120.500 0.025 0.000 2.626 281 R HA 0.385 4.722 4.340 -0.006 0.000 0.274 281 R C -0.977 175.333 176.300 0.018 0.000 1.031 281 R CA -0.988 55.124 56.100 0.020 0.000 0.898 281 R CB 1.870 32.178 30.300 0.014 0.000 1.222 281 R HN 0.783 nan 8.270 nan 0.000 0.455 282 R N 1.382 121.892 120.500 0.017 0.000 2.623 282 R HA 0.015 4.352 4.340 -0.006 0.000 0.271 282 R C 1.512 177.819 176.300 0.010 0.000 1.043 282 R CA 1.305 57.413 56.100 0.014 0.000 1.083 282 R CB 0.861 31.169 30.300 0.013 0.000 0.974 282 R HN 0.809 nan 8.270 nan 0.000 0.436 283 Q N 3.217 123.022 119.800 0.009 0.000 2.096 283 Q HA -0.040 4.297 4.340 -0.006 0.000 0.208 283 Q C 0.258 176.261 176.000 0.006 0.000 0.993 283 Q CA 2.109 57.916 55.803 0.006 0.000 0.862 283 Q CB -2.241 26.500 28.738 0.006 0.000 0.915 283 Q HN 1.103 nan 8.270 nan 0.000 0.416 284 P HA 0.000 nan 4.420 nan 0.000 0.216 284 P CA 0.000 63.103 63.100 0.005 0.000 0.800 284 P CB 0.000 31.703 31.700 0.005 0.000 0.726