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 2a1f_1_D DATA FIRST_RESID 2 DATA SEQUENCE SQPIYKRILL KLSGEALQGE DGLGIDPAIL DRMAVEIKEL VEMGVEVSVV DATA SEQUENCE LGGGNLFRGA KLAKAGMNRV VGDHMGMLAT VMNGLAMRDS LFRADVNAKL DATA SEQUENCE MSAFQLNGIC DTYNWSEAIK MLREKRVVIF SAGTGNPFFT TDSTACLRGI DATA SEQUENCE EIEADVVLKA TKVDGVYDCX XXXXXXAKLY KNLSYAEVID KELKVMDLSA DATA SEQUENCE FTLARDHGMP IRVFNMGKPG ALRQVVTGTE EGTTICEGHH HHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.583 174.600 -0.029 0.000 1.055 2 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 2 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 3 Q N 0.988 120.768 119.800 -0.035 0.000 2.260 3 Q HA 0.485 4.824 4.340 -0.001 0.000 0.238 3 Q C -2.551 173.419 176.000 -0.050 0.000 0.948 3 Q CA -2.092 53.690 55.803 -0.034 0.000 0.895 3 Q CB 0.330 29.049 28.738 -0.032 0.000 1.218 3 Q HN 0.353 nan 8.270 nan 0.000 0.470 4 P HA 0.015 nan 4.420 nan 0.000 0.271 4 P C 0.083 177.314 177.300 -0.115 0.000 1.216 4 P CA 0.359 63.426 63.100 -0.056 0.000 0.776 4 P CB 0.301 31.998 31.700 -0.005 0.000 0.881 5 I N -1.555 118.867 120.570 -0.247 0.000 3.883 5 I HA 0.250 4.420 4.170 -0.001 0.000 0.326 5 I C -0.242 175.590 176.117 -0.474 0.000 1.283 5 I CA -0.081 60.983 61.300 -0.394 0.000 1.161 5 I CB -0.349 37.333 38.000 -0.530 0.000 1.012 5 I HN 0.081 nan 8.210 nan 0.000 0.421 6 Y N 0.826 121.116 120.300 -0.016 0.000 2.485 6 Y HA 0.486 5.036 4.550 -0.001 0.000 0.345 6 Y C 0.852 176.749 175.900 -0.004 0.000 0.998 6 Y CA -1.047 57.047 58.100 -0.009 0.000 1.059 6 Y CB 1.883 40.336 38.460 -0.013 0.000 1.234 6 Y HN -0.255 nan 8.280 nan 0.000 0.461 7 K N 0.867 121.369 120.400 0.171 0.000 2.242 7 K HA 0.150 4.470 4.320 -0.001 0.000 0.200 7 K C 0.335 176.988 176.600 0.089 0.000 1.050 7 K CA 0.518 56.864 56.287 0.099 0.000 0.981 7 K CB 0.674 33.216 32.500 0.070 0.000 0.795 7 K HN 0.451 nan 8.250 nan 0.000 0.477 8 R N 1.354 121.910 120.500 0.094 0.000 2.510 8 R HA 0.308 4.647 4.340 -0.001 0.000 0.287 8 R C -1.525 174.780 176.300 0.009 0.000 1.084 8 R CA -0.450 55.683 56.100 0.054 0.000 0.934 8 R CB 1.037 31.371 30.300 0.057 0.000 1.201 8 R HN 0.091 nan 8.270 nan 0.000 0.431 9 I N 1.044 121.603 120.570 -0.017 0.000 2.797 9 I HA 0.599 4.768 4.170 -0.001 0.000 0.307 9 I C -1.445 174.659 176.117 -0.023 0.000 1.033 9 I CA -1.250 59.996 61.300 -0.090 0.000 1.071 9 I CB 2.184 40.104 38.000 -0.133 0.000 1.255 9 I HN 0.548 nan 8.210 nan 0.000 0.445 10 L N 4.821 126.028 121.223 -0.027 0.000 2.342 10 L HA 0.520 4.860 4.340 -0.001 0.000 0.276 10 L C -1.301 175.587 176.870 0.030 0.000 0.997 10 L CA -0.835 54.028 54.840 0.037 0.000 0.838 10 L CB 1.494 43.599 42.059 0.077 0.000 1.224 10 L HN 0.697 nan 8.230 nan 0.000 0.416 11 L N 5.888 127.139 121.223 0.046 0.000 2.260 11 L HA 0.389 4.729 4.340 -0.001 0.000 0.289 11 L C -0.332 176.591 176.870 0.088 0.000 1.057 11 L CA 0.209 55.099 54.840 0.082 0.000 0.811 11 L CB 0.524 42.634 42.059 0.085 0.000 1.184 11 L HN 0.489 nan 8.230 nan 0.000 0.429 12 K N 6.731 127.190 120.400 0.099 0.000 2.234 12 K HA 0.431 4.751 4.320 -0.001 0.000 0.277 12 K C -1.610 175.027 176.600 0.062 0.000 1.038 12 K CA -0.431 55.902 56.287 0.077 0.000 0.888 12 K CB 0.595 33.138 32.500 0.071 0.000 1.091 12 K HN 0.710 nan 8.250 nan 0.000 0.467 13 L N 3.332 124.582 121.223 0.045 0.000 2.341 13 L HA 0.275 4.615 4.340 -0.001 0.000 0.278 13 L C 0.559 177.441 176.870 0.019 0.000 1.005 13 L CA -0.943 53.909 54.840 0.021 0.000 0.818 13 L CB 1.845 43.918 42.059 0.023 0.000 1.259 13 L HN 0.702 nan 8.230 nan 0.000 0.418 14 S N 1.168 116.872 115.700 0.007 0.000 2.576 14 S HA 0.119 4.588 4.470 -0.001 0.000 0.272 14 S C 1.323 175.931 174.600 0.015 0.000 1.352 14 S CA -0.042 58.165 58.200 0.012 0.000 1.021 14 S CB 1.320 64.521 63.200 0.002 0.000 0.887 14 S HN 0.807 nan 8.310 nan 0.000 0.542 15 G N 0.584 109.397 108.800 0.022 0.000 2.432 15 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.219 15 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.219 15 G C 1.032 175.942 174.900 0.018 0.000 1.135 15 G CA 0.626 45.742 45.100 0.026 0.000 0.767 15 G HN 0.798 nan 8.290 nan 0.000 0.550 16 E N 0.585 120.790 120.200 0.010 0.000 2.409 16 E HA 0.159 4.508 4.350 -0.001 0.000 0.198 16 E C 2.613 179.212 176.600 -0.001 0.000 1.024 16 E CA 0.648 57.050 56.400 0.003 0.000 0.861 16 E CB -0.186 29.512 29.700 -0.003 0.000 0.788 16 E HN 0.397 nan 8.360 nan 0.000 0.521 17 A N 0.517 123.335 122.820 -0.004 0.000 1.978 17 A HA -0.146 4.173 4.320 -0.001 0.000 0.220 17 A C 1.912 179.497 177.584 0.002 0.000 1.170 17 A CA 1.023 53.054 52.037 -0.009 0.000 0.636 17 A CB -0.386 18.607 19.000 -0.013 0.000 0.810 17 A HN 0.245 nan 8.150 nan 0.000 0.448 18 L N -0.819 120.409 121.223 0.010 0.000 2.509 18 L HA 0.026 4.366 4.340 -0.001 0.000 0.222 18 L C 0.694 177.573 176.870 0.014 0.000 1.123 18 L CA -0.061 54.787 54.840 0.014 0.000 0.856 18 L CB -0.421 41.650 42.059 0.019 0.000 0.985 18 L HN 0.463 nan 8.230 nan 0.000 0.456 19 Q N 0.354 120.161 119.800 0.012 0.000 2.340 19 Q HA 0.326 4.665 4.340 -0.001 0.000 0.249 19 Q C 0.538 176.544 176.000 0.010 0.000 0.957 19 Q CA -0.137 55.673 55.803 0.012 0.000 0.882 19 Q CB 1.259 30.003 28.738 0.010 0.000 1.235 19 Q HN 0.212 nan 8.270 nan 0.000 0.439 20 G N 0.611 109.417 108.800 0.010 0.000 2.525 20 G HA2 0.064 4.024 3.960 -0.001 0.000 0.287 20 G HA3 0.064 4.024 3.960 -0.001 0.000 0.287 20 G C 0.429 175.333 174.900 0.007 0.000 1.350 20 G CA -0.355 44.751 45.100 0.009 0.000 1.039 20 G HN 0.826 nan 8.290 nan 0.000 0.513 21 E N -0.669 119.535 120.200 0.006 0.000 2.219 21 E HA -0.154 4.195 4.350 -0.001 0.000 0.198 21 E C 1.028 177.631 176.600 0.005 0.000 0.998 21 E CA 1.830 58.233 56.400 0.005 0.000 0.818 21 E CB -0.227 29.476 29.700 0.004 0.000 0.741 21 E HN 0.500 nan 8.360 nan 0.000 0.477 22 D N 0.459 120.862 120.400 0.006 0.000 2.371 22 D HA 0.106 4.746 4.640 -0.001 0.000 0.234 22 D C 0.963 177.267 176.300 0.007 0.000 1.049 22 D CA 0.823 54.827 54.000 0.007 0.000 0.907 22 D CB -0.037 40.768 40.800 0.009 0.000 0.891 22 D HN 0.408 nan 8.370 nan 0.000 0.531 23 G N 0.601 109.405 108.800 0.006 0.000 2.296 23 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.282 23 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.282 23 G C -0.104 174.801 174.900 0.008 0.000 1.014 23 G CA 0.406 45.509 45.100 0.005 0.000 0.812 23 G HN 0.322 nan 8.290 nan 0.000 0.508 24 L N -1.495 119.735 121.223 0.012 0.000 2.465 24 L HA 0.776 5.115 4.340 -0.001 0.000 0.257 24 L C 1.002 177.885 176.870 0.022 0.000 0.988 24 L CA 0.958 55.809 54.840 0.018 0.000 0.827 24 L CB 1.537 43.607 42.059 0.019 0.000 1.397 24 L HN 1.731 nan 8.230 nan 0.000 0.410 25 G N 2.710 111.528 108.800 0.029 0.000 2.574 25 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.282 25 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.282 25 G C -0.343 174.573 174.900 0.027 0.000 1.257 25 G CA 0.289 45.408 45.100 0.031 0.000 0.956 25 G HN 0.801 nan 8.290 nan 0.000 0.560 26 I N 1.027 121.613 120.570 0.026 0.000 2.362 26 I HA 0.308 4.478 4.170 -0.001 0.000 0.289 26 I C -0.693 175.436 176.117 0.020 0.000 0.994 26 I CA -0.544 60.770 61.300 0.023 0.000 1.158 26 I CB 1.838 39.853 38.000 0.025 0.000 1.315 26 I HN 0.476 nan 8.210 nan 0.000 0.451 27 D N 9.127 129.538 120.400 0.018 0.000 2.339 27 D HA 0.225 4.864 4.640 -0.001 0.000 0.241 27 D C -1.744 174.566 176.300 0.018 0.000 1.183 27 D CA -2.256 51.754 54.000 0.017 0.000 0.859 27 D CB 1.753 42.562 40.800 0.015 0.000 1.067 27 D HN 0.167 nan 8.370 nan 0.000 0.484 28 P HA -0.132 nan 4.420 nan 0.000 0.216 28 P C 0.994 178.305 177.300 0.018 0.000 1.150 28 P CA 1.390 64.502 63.100 0.019 0.000 0.843 28 P CB 0.205 31.916 31.700 0.019 0.000 0.787 29 A N -0.929 121.900 122.820 0.016 0.000 1.930 29 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 29 A C 2.218 179.812 177.584 0.016 0.000 1.175 29 A CA 1.302 53.348 52.037 0.015 0.000 0.627 29 A CB -1.499 17.508 19.000 0.013 0.000 0.815 29 A HN 0.126 nan 8.150 nan 0.000 0.443 30 I N -1.077 119.502 120.570 0.016 0.000 2.202 30 I HA -0.198 3.972 4.170 -0.001 0.000 0.242 30 I C 2.400 178.528 176.117 0.020 0.000 1.091 30 I CA 1.072 62.382 61.300 0.017 0.000 1.368 30 I CB -0.238 37.771 38.000 0.015 0.000 1.058 30 I HN 0.365 nan 8.210 nan 0.000 0.410 31 L N 0.899 122.134 121.223 0.020 0.000 2.083 31 L HA -0.245 4.095 4.340 -0.001 0.000 0.209 31 L C 1.799 178.682 176.870 0.022 0.000 1.083 31 L CA 2.031 56.884 54.840 0.022 0.000 0.752 31 L CB -0.650 41.423 42.059 0.023 0.000 0.899 31 L HN 0.187 nan 8.230 nan 0.000 0.433 32 D N -1.162 119.251 120.400 0.020 0.000 2.183 32 D HA -0.132 4.508 4.640 -0.001 0.000 0.203 32 D C 2.205 178.515 176.300 0.017 0.000 0.969 32 D CA 0.496 54.506 54.000 0.018 0.000 0.842 32 D CB -0.232 40.577 40.800 0.015 0.000 0.957 32 D HN 0.231 nan 8.370 nan 0.000 0.484 33 R N 0.560 121.071 120.500 0.019 0.000 2.075 33 R HA -0.023 4.317 4.340 -0.001 0.000 0.232 33 R C 2.071 178.387 176.300 0.027 0.000 1.126 33 R CA 0.785 56.898 56.100 0.021 0.000 0.963 33 R CB -0.360 29.954 30.300 0.023 0.000 0.858 33 R HN 0.229 nan 8.270 nan 0.000 0.435 34 M N -0.078 119.540 119.600 0.029 0.000 2.149 34 M HA -0.150 4.329 4.480 -0.001 0.000 0.261 34 M C 2.440 178.758 176.300 0.030 0.000 1.064 34 M CA 1.919 57.240 55.300 0.036 0.000 1.102 34 M CB -0.397 32.224 32.600 0.035 0.000 1.369 34 M HN 0.209 nan 8.290 nan 0.000 0.408 35 A N -0.208 122.625 122.820 0.023 0.000 1.933 35 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 35 A C 2.227 179.819 177.584 0.012 0.000 1.175 35 A CA 1.492 53.539 52.037 0.017 0.000 0.628 35 A CB -0.857 18.153 19.000 0.016 0.000 0.814 35 A HN 0.309 nan 8.150 nan 0.000 0.444 36 V N 0.019 119.940 119.914 0.012 0.000 2.358 36 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 36 V C 2.364 178.466 176.094 0.014 0.000 1.047 36 V CA 2.135 64.440 62.300 0.008 0.000 1.035 36 V CB -0.826 31.002 31.823 0.007 0.000 0.658 36 V HN 0.623 nan 8.190 nan 0.000 0.452 37 E N -0.099 120.116 120.200 0.024 0.000 2.118 37 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 37 E C 2.151 178.768 176.600 0.028 0.000 0.992 37 E CA 1.560 57.979 56.400 0.031 0.000 0.804 37 E CB -0.195 29.534 29.700 0.049 0.000 0.741 37 E HN 0.561 nan 8.360 nan 0.000 0.458 38 I N 0.906 121.492 120.570 0.025 0.000 2.353 38 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 38 I C 2.531 178.654 176.117 0.010 0.000 1.119 38 I CA 0.905 62.216 61.300 0.019 0.000 1.417 38 I CB -0.104 37.905 38.000 0.016 0.000 1.078 38 I HN 0.004 nan 8.210 nan 0.000 0.421 39 K N 1.361 121.765 120.400 0.007 0.000 2.063 39 K HA -0.255 4.064 4.320 -0.001 0.000 0.208 39 K C 2.033 178.634 176.600 0.001 0.000 1.048 39 K CA 2.040 58.327 56.287 0.000 0.000 0.928 39 K CB -0.097 32.400 32.500 -0.005 0.000 0.713 39 K HN 0.493 nan 8.250 nan 0.000 0.442 40 E N 0.700 120.903 120.200 0.005 0.000 2.150 40 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 40 E C 2.077 178.681 176.600 0.006 0.000 0.985 40 E CA 0.902 57.305 56.400 0.005 0.000 0.814 40 E CB -0.348 29.355 29.700 0.006 0.000 0.752 40 E HN 0.342 nan 8.360 nan 0.000 0.466 41 L N 1.133 122.362 121.223 0.009 0.000 2.027 41 L HA -0.144 4.196 4.340 -0.001 0.000 0.206 41 L C 2.689 179.565 176.870 0.011 0.000 1.074 41 L CA 0.824 55.671 54.840 0.012 0.000 0.745 41 L CB -0.603 41.465 42.059 0.016 0.000 0.898 41 L HN 0.036 nan 8.230 nan 0.000 0.433 42 V N 1.046 120.965 119.914 0.007 0.000 2.252 42 V HA -0.306 3.813 4.120 -0.001 0.000 0.249 42 V C 2.584 178.679 176.094 0.003 0.000 1.056 42 V CA 2.376 64.679 62.300 0.005 0.000 1.022 42 V CB -0.759 31.064 31.823 0.000 0.000 0.641 42 V HN 0.660 nan 8.190 nan 0.000 0.445 43 E N -0.489 119.711 120.200 0.001 0.000 2.338 43 E HA -0.195 4.154 4.350 -0.001 0.000 0.197 43 E C 2.003 178.604 176.600 0.000 0.000 1.007 43 E CA 1.103 57.503 56.400 -0.001 0.000 0.849 43 E CB -0.357 29.341 29.700 -0.004 0.000 0.774 43 E HN 0.546 nan 8.360 nan 0.000 0.506 44 M N 0.289 119.891 119.600 0.003 0.000 2.557 44 M HA 0.031 4.511 4.480 -0.001 0.000 0.259 44 M C 1.133 177.437 176.300 0.006 0.000 1.086 44 M CA 1.198 56.500 55.300 0.003 0.000 1.096 44 M CB 0.201 32.804 32.600 0.005 0.000 1.424 44 M HN 0.476 nan 8.290 nan 0.000 0.488 45 G N 0.136 108.940 108.800 0.008 0.000 2.157 45 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.239 45 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.239 45 G C 0.026 174.937 174.900 0.018 0.000 0.982 45 G CA -0.084 45.022 45.100 0.010 0.000 0.650 45 G HN 0.302 nan 8.290 nan 0.000 0.527 46 V N 0.938 120.866 119.914 0.023 0.000 2.614 46 V HA 0.365 4.485 4.120 -0.001 0.000 0.291 46 V C 0.670 176.780 176.094 0.026 0.000 1.049 46 V CA -0.203 62.118 62.300 0.035 0.000 1.038 46 V CB 1.444 33.294 31.823 0.046 0.000 0.980 46 V HN 0.400 nan 8.190 nan 0.000 0.481 47 E N 3.089 123.308 120.200 0.031 0.000 2.152 47 E HA 0.402 4.752 4.350 -0.001 0.000 0.285 47 E C -1.059 175.552 176.600 0.019 0.000 1.043 47 E CA -0.327 56.087 56.400 0.023 0.000 0.839 47 E CB 1.552 31.271 29.700 0.030 0.000 1.069 47 E HN 0.458 nan 8.360 nan 0.000 0.399 48 V N 3.444 123.360 119.914 0.003 0.000 2.384 48 V HA 0.235 4.355 4.120 -0.001 0.000 0.287 48 V C 0.007 176.079 176.094 -0.036 0.000 1.020 48 V CA -0.626 61.669 62.300 -0.007 0.000 0.850 48 V CB 1.361 33.179 31.823 -0.008 0.000 0.987 48 V HN 0.723 nan 8.190 nan 0.000 0.436 49 S N 4.362 120.045 115.700 -0.027 0.000 2.638 49 S HA 0.890 5.359 4.470 -0.001 0.000 0.298 49 S C -0.760 173.796 174.600 -0.072 0.000 1.111 49 S CA -0.773 57.364 58.200 -0.106 0.000 1.027 49 S CB 2.151 65.363 63.200 0.020 0.000 1.064 49 S HN 0.413 nan 8.310 nan 0.000 0.525 50 V N 1.470 121.289 119.914 -0.158 0.000 2.686 50 V HA 0.536 4.656 4.120 -0.001 0.000 0.306 50 V C -0.850 175.239 176.094 -0.008 0.000 1.065 50 V CA -0.726 61.543 62.300 -0.053 0.000 0.894 50 V CB 1.857 33.644 31.823 -0.060 0.000 1.004 50 V HN 0.837 nan 8.190 nan 0.000 0.424 51 V N 5.952 125.911 119.914 0.076 0.000 2.448 51 V HA 0.571 4.691 4.120 -0.001 0.000 0.295 51 V C -0.602 175.527 176.094 0.059 0.000 1.025 51 V CA -0.419 61.942 62.300 0.102 0.000 0.859 51 V CB 1.630 33.523 31.823 0.118 0.000 0.988 51 V HN 0.665 nan 8.190 nan 0.000 0.431 52 L N 4.179 125.430 121.223 0.047 0.000 2.346 52 L HA 0.823 5.162 4.340 -0.001 0.000 0.274 52 L C 0.847 177.741 176.870 0.041 0.000 1.007 52 L CA 0.124 54.987 54.840 0.037 0.000 0.818 52 L CB 1.605 43.681 42.059 0.028 0.000 1.284 52 L HN 0.688 nan 8.230 nan 0.000 0.424 53 G N 0.171 108.995 108.800 0.041 0.000 2.563 53 G HA2 0.474 4.434 3.960 -0.001 0.000 0.283 53 G HA3 0.474 4.434 3.960 -0.001 0.000 0.283 53 G C 0.483 175.415 174.900 0.053 0.000 1.309 53 G CA 0.002 45.130 45.100 0.047 0.000 1.022 53 G HN 0.792 nan 8.290 nan 0.000 0.501 54 G N -1.734 107.107 108.800 0.069 0.000 3.695 54 G HA2 0.360 4.319 3.960 -0.001 0.000 0.277 54 G HA3 0.360 4.319 3.960 -0.001 0.000 0.277 54 G C 1.142 176.098 174.900 0.094 0.000 1.001 54 G CA 0.994 46.148 45.100 0.090 0.000 0.837 54 G HN 0.949 nan 8.290 nan 0.000 0.492 55 G N 1.935 110.768 108.800 0.056 0.000 2.509 55 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.218 55 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.218 55 G C 1.573 176.487 174.900 0.023 0.000 1.124 55 G CA 1.069 46.183 45.100 0.025 0.000 0.776 55 G HN 0.497 nan 8.290 nan 0.000 0.547 56 N N 0.693 119.414 118.700 0.036 0.000 2.381 56 N HA -0.031 4.709 4.740 -0.001 0.000 0.182 56 N C 1.776 177.320 175.510 0.057 0.000 1.025 56 N CA 0.776 53.848 53.050 0.036 0.000 0.888 56 N CB -0.258 38.248 38.487 0.032 0.000 0.965 56 N HN 0.406 nan 8.380 nan 0.000 0.438 57 L N -2.382 118.894 121.223 0.089 0.000 2.609 57 L HA 0.363 4.703 4.340 -0.001 0.000 0.230 57 L C -0.452 176.550 176.870 0.221 0.000 1.064 57 L CA -0.088 54.826 54.840 0.123 0.000 0.873 57 L CB 0.425 42.551 42.059 0.111 0.000 1.139 57 L HN -0.010 nan 8.230 nan 0.000 0.490 58 F N 0.871 120.833 119.950 0.020 0.000 2.630 58 F HA 0.506 5.033 4.527 -0.000 0.000 0.325 58 F C -1.127 174.684 175.800 0.017 0.000 1.184 58 F CA -0.821 57.190 58.000 0.019 0.000 1.011 58 F CB 1.194 40.209 39.000 0.025 0.000 1.268 58 F HN -0.275 nan 8.300 nan 0.000 0.480 59 R N 3.298 123.419 120.500 -0.632 0.000 2.476 59 R HA 0.452 4.792 4.340 -0.001 0.000 0.305 59 R C 0.525 176.269 176.300 -0.927 0.000 0.965 59 R CA -0.290 55.423 56.100 -0.646 0.000 0.867 59 R CB 1.764 31.901 30.300 -0.271 0.000 1.176 59 R HN 0.917 nan 8.270 nan 0.000 0.447 60 G N 0.982 109.242 108.800 -0.901 0.000 3.042 60 G HA2 0.018 3.978 3.960 -0.001 0.000 0.212 60 G HA3 0.018 3.978 3.960 -0.001 0.000 0.212 60 G C 1.151 175.927 174.900 -0.207 0.000 1.166 60 G CA 0.557 45.296 45.100 -0.602 0.000 0.767 60 G HN 0.609 nan 8.290 nan 0.000 0.546 61 A N 1.459 124.169 122.820 -0.183 0.000 1.883 61 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 61 A C 2.272 179.827 177.584 -0.049 0.000 1.186 61 A CA 1.760 53.743 52.037 -0.090 0.000 0.624 61 A CB -0.279 18.672 19.000 -0.081 0.000 0.822 61 A HN 0.348 nan 8.150 nan 0.000 0.444 62 K N -0.652 119.720 120.400 -0.046 0.000 2.025 62 K HA -0.011 4.308 4.320 -0.001 0.000 0.207 62 K C 1.928 178.534 176.600 0.011 0.000 1.049 62 K CA 1.317 57.596 56.287 -0.013 0.000 0.933 62 K CB -0.368 32.129 32.500 -0.005 0.000 0.714 62 K HN 0.452 nan 8.250 nan 0.000 0.438 63 L N 0.530 121.771 121.223 0.030 0.000 2.046 63 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 63 L C 2.547 179.444 176.870 0.046 0.000 1.077 63 L CA 1.121 55.999 54.840 0.063 0.000 0.747 63 L CB -0.487 41.655 42.059 0.139 0.000 0.896 63 L HN 0.217 nan 8.230 nan 0.000 0.432 64 A N 0.683 123.520 122.820 0.028 0.000 1.902 64 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 64 A C 2.274 179.866 177.584 0.014 0.000 1.181 64 A CA 2.121 54.171 52.037 0.022 0.000 0.623 64 A CB -0.438 18.566 19.000 0.007 0.000 0.818 64 A HN 0.404 nan 8.150 nan 0.000 0.443 65 K N 0.338 120.742 120.400 0.006 0.000 2.148 65 K HA 0.096 4.415 4.320 -0.001 0.000 0.204 65 K C 1.657 178.262 176.600 0.009 0.000 1.050 65 K CA 1.661 57.950 56.287 0.004 0.000 0.942 65 K CB -0.473 32.026 32.500 -0.002 0.000 0.724 65 K HN 0.257 nan 8.250 nan 0.000 0.446 66 A N -0.190 122.639 122.820 0.015 0.000 2.209 66 A HA 0.260 4.580 4.320 -0.001 0.000 0.212 66 A C 1.582 179.177 177.584 0.018 0.000 1.158 66 A CA 0.772 52.819 52.037 0.017 0.000 0.742 66 A CB -0.600 18.413 19.000 0.023 0.000 0.790 66 A HN 0.717 nan 8.150 nan 0.000 0.472 67 G N -1.924 106.888 108.800 0.020 0.000 2.175 67 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.182 67 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.182 67 G C 0.227 175.142 174.900 0.026 0.000 1.003 67 G CA 0.045 45.157 45.100 0.020 0.000 0.666 67 G HN 0.606 nan 8.290 nan 0.000 0.506 68 M N 1.405 121.025 119.600 0.034 0.000 2.260 68 M HA 0.216 4.695 4.480 -0.001 0.000 0.348 68 M C 0.697 177.019 176.300 0.038 0.000 1.342 68 M CA 0.042 55.367 55.300 0.041 0.000 1.040 68 M CB 0.082 32.720 32.600 0.065 0.000 1.810 68 M HN 0.327 nan 8.290 nan 0.000 0.453 69 N N 2.481 121.199 118.700 0.030 0.000 2.411 69 N HA -0.077 4.663 4.740 -0.001 0.000 0.261 69 N C 0.829 176.349 175.510 0.016 0.000 1.248 69 N CA -0.120 52.946 53.050 0.026 0.000 0.885 69 N CB 0.688 39.184 38.487 0.015 0.000 1.062 69 N HN 0.620 nan 8.380 nan 0.000 0.471 70 R N 3.241 123.766 120.500 0.042 0.000 2.127 70 R HA -0.102 4.238 4.340 -0.001 0.000 0.238 70 R C 1.189 177.401 176.300 -0.147 0.000 1.134 70 R CA 1.475 57.594 56.100 0.032 0.000 0.975 70 R CB -0.553 29.858 30.300 0.185 0.000 0.865 70 R HN 0.569 nan 8.270 nan 0.000 0.447 71 V N -0.298 119.481 119.914 -0.224 0.000 2.332 71 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 71 V C 2.260 178.051 176.094 -0.504 0.000 1.055 71 V CA 1.846 63.847 62.300 -0.498 0.000 1.038 71 V CB -0.419 31.189 31.823 -0.358 0.000 0.651 71 V HN 0.208 nan 8.190 nan 0.000 0.450 72 V N 0.907 120.697 119.914 -0.208 0.000 2.358 72 V HA -0.120 3.999 4.120 -0.001 0.000 0.246 72 V C 2.649 178.730 176.094 -0.022 0.000 1.047 72 V CA 2.015 64.271 62.300 -0.074 0.000 1.035 72 V CB -1.380 30.440 31.823 -0.005 0.000 0.658 72 V HN 0.596 nan 8.190 nan 0.000 0.452 73 G N -0.215 108.598 108.800 0.022 0.000 2.418 73 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 73 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 73 G C 1.239 176.238 174.900 0.165 0.000 1.158 73 G CA 1.068 46.278 45.100 0.184 0.000 0.771 73 G HN 0.490 nan 8.290 nan 0.000 0.545 74 D N -0.025 120.353 120.400 -0.036 0.000 2.117 74 D HA -0.034 4.606 4.640 -0.001 0.000 0.198 74 D C 2.102 178.434 176.300 0.054 0.000 0.982 74 D CA 0.789 54.759 54.000 -0.049 0.000 0.828 74 D CB -0.464 40.187 40.800 -0.249 0.000 0.967 74 D HN 0.547 nan 8.370 nan 0.000 0.464 75 H N -0.262 118.801 119.070 -0.012 0.000 2.352 75 H HA -0.042 4.514 4.556 -0.001 0.000 0.299 75 H C 2.235 177.560 175.328 -0.006 0.000 1.097 75 H CA 0.849 56.890 56.048 -0.011 0.000 1.311 75 H CB 0.046 29.762 29.762 -0.077 0.000 1.377 75 H HN 0.080 nan 8.280 nan 0.000 0.504 76 M N -0.138 119.499 119.600 0.061 0.000 2.108 76 M HA -0.128 4.351 4.480 -0.001 0.000 0.261 76 M C 2.762 179.054 176.300 -0.013 0.000 1.066 76 M CA 1.573 56.783 55.300 -0.151 0.000 1.107 76 M CB -0.290 31.948 32.600 -0.603 0.000 1.356 76 M HN 0.400 nan 8.290 nan 0.000 0.406 77 G N 0.042 108.969 108.800 0.212 0.000 2.422 77 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.218 77 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.218 77 G C 1.519 176.531 174.900 0.187 0.000 1.146 77 G CA 0.686 45.956 45.100 0.283 0.000 0.769 77 G HN 0.353 nan 8.290 nan 0.000 0.547 78 M N -0.094 119.626 119.600 0.201 0.000 2.117 78 M HA 0.055 4.535 4.480 -0.001 0.000 0.262 78 M C 2.533 178.960 176.300 0.211 0.000 1.065 78 M CA 1.050 56.483 55.300 0.222 0.000 1.114 78 M CB -0.372 32.461 32.600 0.388 0.000 1.361 78 M HN 0.151 nan 8.290 nan 0.000 0.408 79 L N -0.289 121.070 121.223 0.227 0.000 2.046 79 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 79 L C 2.842 179.771 176.870 0.098 0.000 1.077 79 L CA 1.148 56.093 54.840 0.175 0.000 0.747 79 L CB -0.974 41.142 42.059 0.096 0.000 0.896 79 L HN 0.299 nan 8.230 nan 0.000 0.432 80 A N 0.275 123.148 122.820 0.088 0.000 1.940 80 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 80 A C 2.465 180.094 177.584 0.076 0.000 1.176 80 A CA 2.334 54.423 52.037 0.087 0.000 0.631 80 A CB -1.012 18.072 19.000 0.140 0.000 0.814 80 A HN 0.553 nan 8.150 nan 0.000 0.446 81 T N -2.673 111.925 114.554 0.074 0.000 2.867 81 T HA -0.084 4.265 4.350 -0.001 0.000 0.268 81 T C 1.665 176.378 174.700 0.022 0.000 1.057 81 T CA 1.475 63.602 62.100 0.045 0.000 1.136 81 T CB -0.718 68.171 68.868 0.035 0.000 0.874 81 T HN 0.096 nan 8.240 nan 0.000 0.466 82 V N 1.763 121.688 119.914 0.018 0.000 2.343 82 V HA -0.137 3.982 4.120 -0.001 0.000 0.247 82 V C 2.830 178.935 176.094 0.019 0.000 1.051 82 V CA 2.125 64.428 62.300 0.005 0.000 1.036 82 V CB -0.778 31.055 31.823 0.017 0.000 0.654 82 V HN 0.467 nan 8.190 nan 0.000 0.451 83 M N 0.104 119.723 119.600 0.031 0.000 2.080 83 M HA -0.180 4.300 4.480 -0.001 0.000 0.260 83 M C 2.218 178.534 176.300 0.025 0.000 1.068 83 M CA 1.829 57.147 55.300 0.029 0.000 1.109 83 M CB -0.719 31.902 32.600 0.034 0.000 1.342 83 M HN 0.343 nan 8.290 nan 0.000 0.405 84 N N 0.607 119.325 118.700 0.030 0.000 2.104 84 N HA -0.107 4.633 4.740 -0.001 0.000 0.190 84 N C 1.818 177.339 175.510 0.017 0.000 1.024 84 N CA 1.766 54.831 53.050 0.026 0.000 0.853 84 N CB -0.765 37.741 38.487 0.031 0.000 1.008 84 N HN 0.468 nan 8.380 nan 0.000 0.424 85 G N 1.059 109.866 108.800 0.011 0.000 2.422 85 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.218 85 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.218 85 G C 1.731 176.631 174.900 -0.000 0.000 1.146 85 G CA 0.306 45.407 45.100 0.000 0.000 0.769 85 G HN 0.236 nan 8.290 nan 0.000 0.547 86 L N 0.559 121.785 121.223 0.004 0.000 2.093 86 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 86 L C 3.365 180.240 176.870 0.008 0.000 1.085 86 L CA 0.988 55.829 54.840 0.002 0.000 0.755 86 L CB -0.298 41.763 42.059 0.003 0.000 0.904 86 L HN 0.302 nan 8.230 nan 0.000 0.435 87 A N -0.542 122.287 122.820 0.014 0.000 1.930 87 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 87 A C 2.220 179.819 177.584 0.025 0.000 1.175 87 A CA 1.789 53.838 52.037 0.021 0.000 0.627 87 A CB -0.418 18.596 19.000 0.022 0.000 0.815 87 A HN 0.359 nan 8.150 nan 0.000 0.443 88 M N -0.269 119.342 119.600 0.019 0.000 2.132 88 M HA -0.057 4.422 4.480 -0.001 0.000 0.263 88 M C 2.090 178.404 176.300 0.024 0.000 1.065 88 M CA 1.886 57.197 55.300 0.019 0.000 1.122 88 M CB -0.430 32.175 32.600 0.008 0.000 1.365 88 M HN 0.422 nan 8.290 nan 0.000 0.411 89 R N -0.167 120.342 120.500 0.016 0.000 2.091 89 R HA -0.211 4.128 4.340 -0.001 0.000 0.238 89 R C 2.084 178.422 176.300 0.062 0.000 1.136 89 R CA 2.154 58.268 56.100 0.023 0.000 0.959 89 R CB -0.785 29.515 30.300 0.000 0.000 0.856 89 R HN 0.629 nan 8.270 nan 0.000 0.437 90 D N -0.672 119.760 120.400 0.054 0.000 2.144 90 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 90 D C 1.704 178.090 176.300 0.142 0.000 0.978 90 D CA 1.317 55.373 54.000 0.093 0.000 0.833 90 D CB 0.078 40.908 40.800 0.049 0.000 0.961 90 D HN 0.204 nan 8.370 nan 0.000 0.470 91 S N -0.202 115.550 115.700 0.086 0.000 2.368 91 S HA -0.105 4.365 4.470 -0.001 0.000 0.225 91 S C 2.374 177.013 174.600 0.065 0.000 1.030 91 S CA 0.652 58.893 58.200 0.069 0.000 0.999 91 S CB -0.279 62.947 63.200 0.043 0.000 0.844 91 S HN 0.302 nan 8.310 nan 0.000 0.459 92 L N 0.005 121.270 121.223 0.070 0.000 2.017 92 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 92 L C 2.321 179.237 176.870 0.077 0.000 1.073 92 L CA 1.715 56.589 54.840 0.056 0.000 0.745 92 L CB -0.680 41.406 42.059 0.045 0.000 0.894 92 L HN 0.405 nan 8.230 nan 0.000 0.432 93 F N 1.031 120.976 119.950 -0.009 0.000 2.120 93 F HA -0.249 4.278 4.527 -0.001 0.000 0.300 93 F C 2.640 178.437 175.800 -0.005 0.000 1.095 93 F CA 1.609 59.605 58.000 -0.007 0.000 1.249 93 F CB -0.202 38.794 39.000 -0.007 0.000 0.995 93 F HN -0.120 nan 8.300 nan 0.000 0.480 94 R N -0.045 120.434 120.500 -0.036 0.000 2.189 94 R HA 0.051 4.390 4.340 -0.001 0.000 0.218 94 R C 1.909 178.123 176.300 -0.143 0.000 1.074 94 R CA 0.762 56.782 56.100 -0.133 0.000 0.991 94 R CB -0.508 29.809 30.300 0.029 0.000 0.883 94 R HN 0.357 nan 8.270 nan 0.000 0.457 95 A N 1.094 123.857 122.820 -0.095 0.000 2.302 95 A HA 0.029 4.349 4.320 -0.001 0.000 0.219 95 A C -0.386 177.134 177.584 -0.107 0.000 1.243 95 A CA -0.036 51.954 52.037 -0.078 0.000 0.856 95 A CB 0.098 19.078 19.000 -0.033 0.000 0.893 95 A HN 0.288 nan 8.150 nan 0.000 0.491 96 D N -0.611 119.674 120.400 -0.191 0.000 2.699 96 D HA -0.124 4.516 4.640 -0.001 0.000 0.239 96 D C -0.549 175.697 176.300 -0.091 0.000 1.136 96 D CA 0.900 54.786 54.000 -0.190 0.000 0.668 96 D CB -1.556 39.149 40.800 -0.159 0.000 1.060 96 D HN 0.213 nan 8.370 nan 0.000 0.429 97 V N 1.285 121.167 119.914 -0.053 0.000 2.448 97 V HA 0.202 4.321 4.120 -0.001 0.000 0.295 97 V C 0.562 176.671 176.094 0.026 0.000 1.025 97 V CA -0.913 61.381 62.300 -0.011 0.000 0.859 97 V CB 2.030 33.850 31.823 -0.005 0.000 0.988 97 V HN 0.139 nan 8.190 nan 0.000 0.431 98 N N 3.834 122.549 118.700 0.025 0.000 2.438 98 N HA 0.447 5.187 4.740 -0.001 0.000 0.267 98 N C -0.366 175.161 175.510 0.028 0.000 1.222 98 N CA 0.450 53.525 53.050 0.042 0.000 0.930 98 N CB 1.038 39.541 38.487 0.026 0.000 1.083 98 N HN 0.922 nan 8.380 nan 0.000 0.476 99 A N 3.311 126.154 122.820 0.039 0.000 2.539 99 A HA 0.731 5.050 4.320 -0.001 0.000 0.296 99 A C -1.054 176.528 177.584 -0.002 0.000 1.073 99 A CA -0.800 51.242 52.037 0.009 0.000 0.700 99 A CB 1.511 20.520 19.000 0.015 0.000 1.296 99 A HN 0.535 nan 8.150 nan 0.000 0.405 100 K N 0.635 121.016 120.400 -0.032 0.000 2.464 100 K HA 0.552 4.871 4.320 -0.001 0.000 0.253 100 K C -1.923 174.646 176.600 -0.052 0.000 0.933 100 K CA -0.678 55.590 56.287 -0.032 0.000 0.801 100 K CB 2.498 34.983 32.500 -0.026 0.000 1.271 100 K HN 0.554 nan 8.250 nan 0.000 0.430 101 L N 2.743 123.948 121.223 -0.029 0.000 2.296 101 L HA 0.519 4.858 4.340 -0.001 0.000 0.286 101 L C -0.864 176.021 176.870 0.025 0.000 1.023 101 L CA -0.151 54.675 54.840 -0.023 0.000 0.812 101 L CB 1.165 43.214 42.059 -0.016 0.000 1.223 101 L HN 0.631 nan 8.230 nan 0.000 0.421 102 M N 3.297 122.945 119.600 0.080 0.000 2.528 102 M HA 0.512 4.992 4.480 -0.001 0.000 0.321 102 M C -0.498 175.892 176.300 0.151 0.000 1.153 102 M CA -0.402 55.008 55.300 0.184 0.000 0.951 102 M CB 2.204 35.051 32.600 0.413 0.000 1.705 102 M HN 0.663 nan 8.290 nan 0.000 0.451 103 S N 0.423 116.178 115.700 0.092 0.000 2.538 103 S HA 0.656 5.126 4.470 -0.001 0.000 0.288 103 S C 0.539 175.098 174.600 -0.068 0.000 1.108 103 S CA -0.256 57.903 58.200 -0.068 0.000 0.971 103 S CB 1.738 64.860 63.200 -0.130 0.000 1.041 103 S HN 0.788 nan 8.310 nan 0.000 0.483 104 A N 3.920 126.604 122.820 -0.226 0.000 1.948 104 A HA 0.118 4.437 4.320 -0.001 0.000 0.220 104 A C 0.429 177.996 177.584 -0.028 0.000 1.177 104 A CA 1.137 53.085 52.037 -0.147 0.000 0.636 104 A CB -0.824 18.058 19.000 -0.198 0.000 0.815 104 A HN 0.787 nan 8.150 nan 0.000 0.449 105 F N -0.801 119.174 119.950 0.043 0.000 2.399 105 F HA 0.456 4.982 4.527 -0.001 0.000 0.334 105 F C 0.579 176.399 175.800 0.034 0.000 1.097 105 F CA -1.134 56.881 58.000 0.026 0.000 1.076 105 F CB 0.661 39.658 39.000 -0.004 0.000 1.162 105 F HN 0.118 nan 8.300 nan 0.000 0.495 106 Q N 3.232 123.160 119.800 0.214 0.000 2.262 106 Q HA 0.108 4.448 4.340 -0.001 0.000 0.298 106 Q C -1.134 174.952 176.000 0.143 0.000 1.083 106 Q CA 0.303 56.185 55.803 0.133 0.000 0.962 106 Q CB 0.356 29.150 28.738 0.093 0.000 1.104 106 Q HN 0.776 nan 8.270 nan 0.000 0.376 107 L N 5.314 126.599 121.223 0.104 0.000 2.488 107 L HA 0.342 4.681 4.340 -0.001 0.000 0.250 107 L C -0.527 176.372 176.870 0.050 0.000 1.280 107 L CA -0.444 54.450 54.840 0.090 0.000 0.929 107 L CB 0.786 42.904 42.059 0.099 0.000 1.200 107 L HN 0.665 nan 8.230 nan 0.000 0.495 108 N N 1.196 119.919 118.700 0.038 0.000 2.412 108 N HA 0.172 4.912 4.740 -0.001 0.000 0.258 108 N C 1.228 176.747 175.510 0.014 0.000 1.236 108 N CA 1.020 54.083 53.050 0.022 0.000 0.882 108 N CB 0.709 39.206 38.487 0.016 0.000 1.066 108 N HN 0.760 nan 8.380 nan 0.000 0.465 109 G N 1.599 110.403 108.800 0.007 0.000 2.234 109 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.260 109 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.260 109 G C 0.709 175.608 174.900 -0.002 0.000 0.987 109 G CA 0.326 45.426 45.100 -0.001 0.000 0.625 109 G HN 0.565 nan 8.290 nan 0.000 0.532 110 I N 0.110 120.684 120.570 0.006 0.000 2.899 110 I HA 0.236 4.406 4.170 -0.001 0.000 0.257 110 I C 1.640 177.757 176.117 0.001 0.000 1.115 110 I CA 1.205 62.508 61.300 0.005 0.000 1.451 110 I CB 0.279 38.290 38.000 0.019 0.000 1.251 110 I HN 0.659 nan 8.210 nan 0.000 0.456 111 C N -1.854 117.451 119.300 0.010 0.000 3.292 111 C HA 0.514 4.973 4.460 -0.001 0.000 0.369 111 C C -0.996 174.004 174.990 0.017 0.000 1.664 111 C CA -1.130 57.893 59.018 0.007 0.000 1.204 111 C CB 0.971 28.716 27.740 0.009 0.000 1.978 111 C HN 0.096 nan 8.230 nan 0.000 0.435 112 D N 1.289 121.702 120.400 0.022 0.000 2.344 112 D HA 0.505 5.144 4.640 -0.001 0.000 0.244 112 D C 0.039 176.373 176.300 0.056 0.000 1.134 112 D CA 0.542 54.561 54.000 0.031 0.000 0.930 112 D CB 1.110 41.927 40.800 0.030 0.000 1.175 112 D HN 0.686 nan 8.370 nan 0.000 0.437 113 T N 1.593 116.179 114.554 0.053 0.000 2.856 113 T HA 0.076 4.425 4.350 -0.001 0.000 0.292 113 T C -0.155 174.606 174.700 0.103 0.000 0.980 113 T CA -0.303 61.844 62.100 0.078 0.000 1.091 113 T CB 0.116 69.020 68.868 0.060 0.000 0.936 113 T HN 0.171 nan 8.240 nan 0.000 0.503 114 Y N 4.100 124.423 120.300 0.038 0.000 2.717 114 Y HA 0.165 4.715 4.550 -0.000 0.000 0.330 114 Y C 0.504 176.433 175.900 0.048 0.000 1.217 114 Y CA 0.182 58.314 58.100 0.053 0.000 1.506 114 Y CB 0.251 38.716 38.460 0.009 0.000 1.268 114 Y HN 0.575 nan 8.280 nan 0.000 0.561 115 N N 7.412 125.605 118.700 -0.845 0.000 2.542 115 N HA -0.003 4.737 4.740 -0.001 0.000 0.288 115 N C 0.453 175.481 175.510 -0.804 0.000 1.115 115 N CA -0.601 52.066 53.050 -0.639 0.000 0.924 115 N CB 0.386 38.694 38.487 -0.299 0.000 1.526 115 N HN 0.927 nan 8.380 nan 0.000 0.515 116 W N 3.865 124.699 121.300 -0.776 0.000 2.338 116 W HA -0.161 4.498 4.660 -0.001 0.000 0.304 116 W C 1.187 177.594 176.519 -0.187 0.000 1.212 116 W CA 1.675 58.773 57.345 -0.410 0.000 1.264 116 W CB -1.537 27.841 29.460 -0.137 0.000 1.142 116 W HN 0.506 nan 8.180 nan 0.000 0.512 117 S N 0.575 115.471 115.700 -1.341 0.000 2.371 117 S HA -0.174 4.296 4.470 -0.001 0.000 0.224 117 S C 1.652 175.933 174.600 -0.532 0.000 1.029 117 S CA 1.215 58.711 58.200 -1.175 0.000 0.978 117 S CB -0.667 61.736 63.200 -1.328 0.000 0.833 117 S HN 0.128 nan 8.310 nan 0.000 0.466 118 E N 2.075 122.022 120.200 -0.422 0.000 2.110 118 E HA -0.014 4.336 4.350 -0.001 0.000 0.193 118 E C 2.422 178.940 176.600 -0.137 0.000 0.988 118 E CA 1.196 57.455 56.400 -0.235 0.000 0.804 118 E CB -0.723 28.862 29.700 -0.191 0.000 0.745 118 E HN 0.673 nan 8.360 nan 0.000 0.458 119 A N 1.365 124.120 122.820 -0.109 0.000 1.877 119 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 119 A C 2.349 179.972 177.584 0.064 0.000 1.186 119 A CA 1.261 53.346 52.037 0.079 0.000 0.620 119 A CB -0.732 18.456 19.000 0.312 0.000 0.822 119 A HN 0.176 nan 8.150 nan 0.000 0.443 120 I N -0.487 120.093 120.570 0.016 0.000 2.208 120 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 120 I C 2.489 178.590 176.117 -0.026 0.000 1.097 120 I CA 1.838 63.146 61.300 0.013 0.000 1.363 120 I CB -0.342 37.650 38.000 -0.014 0.000 1.051 120 I HN 0.301 nan 8.210 nan 0.000 0.413 121 K N 0.424 120.777 120.400 -0.078 0.000 2.032 121 K HA -0.193 4.126 4.320 -0.001 0.000 0.209 121 K C 2.154 178.731 176.600 -0.038 0.000 1.048 121 K CA 1.670 57.915 56.287 -0.069 0.000 0.927 121 K CB -0.200 32.240 32.500 -0.100 0.000 0.712 121 K HN 0.269 nan 8.250 nan 0.000 0.441 122 M N 0.476 120.058 119.600 -0.029 0.000 2.117 122 M HA -0.166 4.314 4.480 -0.001 0.000 0.262 122 M C 2.131 178.427 176.300 -0.006 0.000 1.065 122 M CA 1.493 56.784 55.300 -0.016 0.000 1.114 122 M CB -0.302 32.290 32.600 -0.012 0.000 1.361 122 M HN 0.122 nan 8.290 nan 0.000 0.408 123 L N -0.412 120.815 121.223 0.008 0.000 2.046 123 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 123 L C 2.592 179.468 176.870 0.011 0.000 1.077 123 L CA 1.421 56.271 54.840 0.016 0.000 0.747 123 L CB -0.557 41.529 42.059 0.045 0.000 0.896 123 L HN 0.274 nan 8.230 nan 0.000 0.432 124 R N 0.039 120.543 120.500 0.007 0.000 2.148 124 R HA -0.141 4.199 4.340 -0.001 0.000 0.227 124 R C 1.694 177.992 176.300 -0.002 0.000 1.103 124 R CA 0.925 57.027 56.100 0.003 0.000 0.983 124 R CB -0.189 30.110 30.300 -0.002 0.000 0.874 124 R HN 0.452 nan 8.270 nan 0.000 0.451 125 E N 0.851 121.047 120.200 -0.007 0.000 2.511 125 E HA -0.059 4.290 4.350 -0.001 0.000 0.196 125 E C -0.186 176.412 176.600 -0.003 0.000 1.066 125 E CA 0.126 56.522 56.400 -0.007 0.000 0.871 125 E CB 0.122 29.815 29.700 -0.011 0.000 0.863 125 E HN 0.157 nan 8.360 nan 0.000 0.520 126 K N 0.279 120.679 120.400 -0.001 0.000 3.160 126 K HA -0.221 4.099 4.320 -0.001 0.000 0.280 126 K C -0.436 176.163 176.600 -0.003 0.000 1.154 126 K CA 0.501 56.788 56.287 0.000 0.000 0.822 126 K CB -1.422 31.078 32.500 0.001 0.000 1.239 126 K HN 0.152 nan 8.250 nan 0.000 0.489 127 R N 0.682 121.179 120.500 -0.006 0.000 2.410 127 R HA 0.334 4.673 4.340 -0.001 0.000 0.288 127 R C 0.290 176.575 176.300 -0.024 0.000 1.051 127 R CA -0.726 55.367 56.100 -0.011 0.000 1.021 127 R CB 1.150 31.443 30.300 -0.013 0.000 1.032 127 R HN -0.110 nan 8.270 nan 0.000 0.481 128 V N 4.018 123.914 119.914 -0.030 0.000 2.508 128 V HA 0.081 4.200 4.120 -0.001 0.000 0.281 128 V C 0.126 176.158 176.094 -0.104 0.000 1.041 128 V CA -0.173 62.094 62.300 -0.056 0.000 1.016 128 V CB 1.240 33.038 31.823 -0.042 0.000 0.984 128 V HN 0.436 nan 8.190 nan 0.000 0.478 129 V N 7.116 126.920 119.914 -0.183 0.000 2.398 129 V HA 0.475 4.595 4.120 -0.001 0.000 0.286 129 V C -0.055 175.700 176.094 -0.566 0.000 1.026 129 V CA -0.455 61.645 62.300 -0.333 0.000 0.868 129 V CB 1.556 33.166 31.823 -0.355 0.000 0.982 129 V HN 0.649 nan 8.190 nan 0.000 0.443 130 I N 5.076 125.385 120.570 -0.435 0.000 2.359 130 I HA 0.454 4.623 4.170 -0.001 0.000 0.294 130 I C -0.660 175.233 176.117 -0.374 0.000 0.987 130 I CA -0.070 61.009 61.300 -0.368 0.000 1.225 130 I CB 1.056 38.967 38.000 -0.148 0.000 1.366 130 I HN 0.423 nan 8.210 nan 0.000 0.466 131 F N 4.639 124.585 119.950 -0.008 0.000 2.411 131 F HA 0.493 5.019 4.527 -0.001 0.000 0.352 131 F C 0.609 176.361 175.800 -0.079 0.000 1.123 131 F CA -0.538 57.432 58.000 -0.049 0.000 1.044 131 F CB 1.666 40.606 39.000 -0.099 0.000 1.135 131 F HN 0.502 nan 8.300 nan 0.000 0.461 132 S N 1.794 117.540 115.700 0.077 0.000 2.709 132 S HA 0.797 5.266 4.470 -0.001 0.000 0.302 132 S C 0.241 174.741 174.600 -0.166 0.000 1.127 132 S CA -0.348 57.831 58.200 -0.034 0.000 0.905 132 S CB 1.720 64.894 63.200 -0.044 0.000 1.151 132 S HN 1.563 nan 8.310 nan 0.000 0.510 133 A N -0.459 122.229 122.820 -0.221 0.000 2.952 133 A HA 0.189 4.509 4.320 -0.001 0.000 0.252 133 A C 1.921 179.391 177.584 -0.190 0.000 1.323 133 A CA 1.290 53.086 52.037 -0.401 0.000 0.957 133 A CB -2.466 15.788 19.000 -1.243 0.000 1.130 133 A HN 2.980 nan 8.150 nan 0.000 0.799 134 G N -1.346 107.398 108.800 -0.092 0.000 2.622 134 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.307 134 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.307 134 G C 1.385 176.220 174.900 -0.109 0.000 1.226 134 G CA 2.245 47.317 45.100 -0.047 0.000 0.997 134 G HN 2.319 nan 8.290 nan 0.000 0.551 135 T N -1.980 112.543 114.554 -0.051 0.000 3.069 135 T HA 0.497 4.847 4.350 -0.001 0.000 0.252 135 T C 2.224 176.929 174.700 0.008 0.000 1.053 135 T CA 1.413 63.458 62.100 -0.092 0.000 0.964 135 T CB 0.452 69.230 68.868 -0.151 0.000 1.005 135 T HN 2.753 nan 8.240 nan 0.000 0.532 136 G N 1.455 110.322 108.800 0.110 0.000 2.195 136 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.246 136 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.246 136 G C -0.130 174.933 174.900 0.272 0.000 0.984 136 G CA -0.191 45.069 45.100 0.266 0.000 0.633 136 G HN 0.614 nan 8.290 nan 0.000 0.525 137 N N 1.368 120.217 118.700 0.249 0.000 2.319 137 N HA 0.554 5.293 4.740 -0.001 0.000 0.305 137 N C -2.649 173.025 175.510 0.274 0.000 1.103 137 N CA -1.123 52.108 53.050 0.303 0.000 0.815 137 N CB 2.758 41.491 38.487 0.411 0.000 1.288 137 N HN 0.155 nan 8.380 nan 0.000 0.493 138 P HA 0.257 nan 4.420 nan 0.000 0.274 138 P C -0.390 176.614 177.300 -0.494 0.000 1.256 138 P CA -0.081 62.769 63.100 -0.418 0.000 0.795 138 P CB 0.474 31.582 31.700 -0.988 0.000 1.038 139 F N -3.881 115.897 119.950 -0.288 0.000 3.018 139 F HA -0.180 4.347 4.527 -0.001 0.000 0.287 139 F C -0.306 174.990 175.800 -0.839 0.000 0.813 139 F CA 0.612 58.303 58.000 -0.515 0.000 1.209 139 F CB -3.031 35.610 39.000 -0.598 0.000 1.321 139 F HN 0.101 nan 8.300 nan 0.000 0.477 140 F N -0.430 119.595 119.950 0.124 0.000 2.562 140 F HA 0.482 5.008 4.527 -0.001 0.000 0.319 140 F C 0.708 176.541 175.800 0.054 0.000 1.154 140 F CA -0.934 57.115 58.000 0.081 0.000 0.931 140 F CB 1.536 40.570 39.000 0.056 0.000 1.198 140 F HN -0.016 nan 8.300 nan 0.000 0.444 141 T N -1.752 112.925 114.554 0.205 0.000 2.802 141 T HA 0.070 4.420 4.350 -0.001 0.000 0.305 141 T C 1.173 175.942 174.700 0.114 0.000 1.053 141 T CA -0.329 61.848 62.100 0.128 0.000 1.058 141 T CB 1.031 69.961 68.868 0.103 0.000 0.988 141 T HN 0.624 nan 8.240 nan 0.000 0.539 142 T N 0.721 115.324 114.554 0.082 0.000 2.833 142 T HA -0.091 4.258 4.350 -0.001 0.000 0.269 142 T C 1.459 176.193 174.700 0.057 0.000 1.054 142 T CA 1.333 63.471 62.100 0.063 0.000 1.135 142 T CB -0.464 68.437 68.868 0.055 0.000 0.869 142 T HN 0.641 nan 8.240 nan 0.000 0.466 143 D N 1.006 121.446 120.400 0.066 0.000 2.117 143 D HA -0.039 4.600 4.640 -0.001 0.000 0.197 143 D C 2.433 178.768 176.300 0.059 0.000 0.987 143 D CA 0.919 54.959 54.000 0.067 0.000 0.829 143 D CB -0.410 40.439 40.800 0.082 0.000 0.961 143 D HN 0.225 nan 8.370 nan 0.000 0.460 144 S N -0.287 115.458 115.700 0.075 0.000 2.370 144 S HA -0.137 4.333 4.470 -0.001 0.000 0.226 144 S C 2.075 176.667 174.600 -0.013 0.000 1.033 144 S CA 1.430 59.663 58.200 0.055 0.000 1.011 144 S CB -0.371 62.906 63.200 0.129 0.000 0.852 144 S HN 0.313 nan 8.310 nan 0.000 0.457 145 T N 2.301 116.851 114.554 -0.008 0.000 2.684 145 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 145 T C 2.120 176.776 174.700 -0.074 0.000 1.036 145 T CA 1.284 63.343 62.100 -0.068 0.000 1.148 145 T CB -0.569 68.273 68.868 -0.043 0.000 0.863 145 T HN 0.466 nan 8.240 nan 0.000 0.436 146 A N 0.703 123.514 122.820 -0.015 0.000 1.883 146 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 146 A C 2.737 180.306 177.584 -0.026 0.000 1.186 146 A CA 1.844 53.884 52.037 0.005 0.000 0.624 146 A CB -1.389 17.633 19.000 0.036 0.000 0.822 146 A HN 0.648 nan 8.150 nan 0.000 0.444 147 C N -1.497 117.783 119.300 -0.034 0.000 2.429 147 C HA -0.039 4.421 4.460 -0.001 0.000 0.277 147 C C 2.550 177.464 174.990 -0.126 0.000 1.262 147 C CA 1.053 60.033 59.018 -0.064 0.000 1.733 147 C CB -1.458 26.252 27.740 -0.050 0.000 2.010 147 C HN 0.688 nan 8.230 nan 0.000 0.483 148 L N 1.246 122.378 121.223 -0.152 0.000 1.994 148 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 148 L C 2.692 179.427 176.870 -0.225 0.000 1.071 148 L CA 1.937 56.648 54.840 -0.214 0.000 0.745 148 L CB -0.692 41.229 42.059 -0.230 0.000 0.892 148 L HN 0.190 nan 8.230 nan 0.000 0.431 149 R N -0.069 120.285 120.500 -0.245 0.000 2.073 149 R HA -0.046 4.293 4.340 -0.001 0.000 0.234 149 R C 2.230 178.458 176.300 -0.121 0.000 1.134 149 R CA 1.244 57.160 56.100 -0.307 0.000 0.952 149 R CB -1.614 28.404 30.300 -0.470 0.000 0.850 149 R HN 0.575 nan 8.270 nan 0.000 0.433 150 G N 1.618 110.384 108.800 -0.058 0.000 2.513 150 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.219 150 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.219 150 G C 1.623 176.502 174.900 -0.035 0.000 1.160 150 G CA 1.033 46.127 45.100 -0.011 0.000 0.767 150 G HN 0.263 nan 8.290 nan 0.000 0.571 151 I N 0.391 120.900 120.570 -0.102 0.000 2.202 151 I HA -0.106 4.064 4.170 -0.001 0.000 0.242 151 I C 2.768 178.823 176.117 -0.104 0.000 1.091 151 I CA 1.257 62.472 61.300 -0.140 0.000 1.368 151 I CB -0.313 37.498 38.000 -0.315 0.000 1.058 151 I HN 0.235 nan 8.210 nan 0.000 0.410 152 E N 1.064 121.201 120.200 -0.105 0.000 2.077 152 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 152 E C 2.028 178.713 176.600 0.142 0.000 0.989 152 E CA 1.597 57.976 56.400 -0.036 0.000 0.800 152 E CB -0.194 29.515 29.700 0.015 0.000 0.746 152 E HN 0.652 nan 8.360 nan 0.000 0.452 153 I N -1.351 119.306 120.570 0.145 0.000 3.735 153 I HA 0.119 4.289 4.170 -0.001 0.000 0.310 153 I C -0.587 175.619 176.117 0.149 0.000 1.270 153 I CA 0.114 61.538 61.300 0.206 0.000 1.207 153 I CB -0.218 37.934 38.000 0.254 0.000 1.013 153 I HN -0.072 nan 8.210 nan 0.000 0.452 154 E N 1.237 121.497 120.200 0.101 0.000 2.297 154 E HA -0.197 4.153 4.350 -0.001 0.000 0.228 154 E C 0.391 177.030 176.600 0.064 0.000 1.213 154 E CA 0.251 56.695 56.400 0.074 0.000 0.712 154 E CB -1.318 28.436 29.700 0.091 0.000 1.202 154 E HN 0.761 nan 8.360 nan 0.000 0.376 155 A N 0.611 123.462 122.820 0.052 0.000 2.386 155 A HA 0.144 4.463 4.320 -0.001 0.000 0.248 155 A C 1.022 178.612 177.584 0.010 0.000 1.082 155 A CA -0.069 51.987 52.037 0.031 0.000 0.789 155 A CB 0.456 19.469 19.000 0.022 0.000 1.025 155 A HN 0.208 nan 8.150 nan 0.000 0.490 156 D N -0.507 119.891 120.400 -0.003 0.000 2.277 156 D HA 0.119 4.759 4.640 -0.001 0.000 0.208 156 D C 0.188 176.453 176.300 -0.060 0.000 0.962 156 D CA 1.310 55.324 54.000 0.022 0.000 0.865 156 D CB 0.439 41.324 40.800 0.141 0.000 0.939 156 D HN 0.253 nan 8.370 nan 0.000 0.510 157 V N -0.086 119.717 119.914 -0.185 0.000 3.177 157 V HA 0.202 4.322 4.120 -0.001 0.000 0.287 157 V C -1.681 174.304 176.094 -0.181 0.000 1.465 157 V CA -0.808 61.344 62.300 -0.247 0.000 1.020 157 V CB 2.509 33.945 31.823 -0.646 0.000 1.152 157 V HN -0.285 nan 8.190 nan 0.000 0.448 158 V N 6.452 126.309 119.914 -0.095 0.000 2.350 158 V HA 0.472 4.592 4.120 -0.001 0.000 0.276 158 V C -0.044 176.042 176.094 -0.013 0.000 1.028 158 V CA -0.456 61.822 62.300 -0.036 0.000 0.860 158 V CB 1.331 33.159 31.823 0.009 0.000 0.990 158 V HN 0.646 nan 8.190 nan 0.000 0.453 159 L N 5.195 126.422 121.223 0.007 0.000 2.261 159 L HA 0.458 4.797 4.340 -0.001 0.000 0.289 159 L C 0.387 177.401 176.870 0.240 0.000 1.059 159 L CA -0.246 54.669 54.840 0.126 0.000 0.816 159 L CB 0.581 42.688 42.059 0.080 0.000 1.191 159 L HN 0.564 nan 8.230 nan 0.000 0.431 160 K N 3.669 124.216 120.400 0.245 0.000 2.250 160 K HA 0.473 4.793 4.320 -0.001 0.000 0.280 160 K C -0.102 176.528 176.600 0.050 0.000 1.098 160 K CA -0.393 55.986 56.287 0.152 0.000 0.916 160 K CB 0.832 33.399 32.500 0.112 0.000 1.209 160 K HN 0.679 nan 8.250 nan 0.000 0.461 161 A N 3.634 126.401 122.820 -0.088 0.000 2.404 161 A HA 0.283 4.603 4.320 -0.001 0.000 0.273 161 A C 0.239 177.648 177.584 -0.292 0.000 1.144 161 A CA -0.191 51.541 52.037 -0.507 0.000 0.806 161 A CB 0.169 18.968 19.000 -0.335 0.000 1.080 161 A HN 0.851 nan 8.150 nan 0.000 0.509 162 T N -0.353 113.999 114.554 -0.337 0.000 2.807 162 T HA 0.551 4.901 4.350 -0.001 0.000 0.277 162 T C 0.392 175.005 174.700 -0.146 0.000 1.006 162 T CA -0.742 61.263 62.100 -0.157 0.000 1.006 162 T CB 1.099 69.924 68.868 -0.072 0.000 1.274 162 T HN 0.315 nan 8.240 nan 0.000 0.569 163 K N 0.302 120.661 120.400 -0.067 0.000 2.374 163 K HA 0.307 4.627 4.320 -0.001 0.000 0.196 163 K C 0.659 177.255 176.600 -0.007 0.000 1.023 163 K CA 0.107 56.369 56.287 -0.042 0.000 1.103 163 K CB -0.070 32.416 32.500 -0.023 0.000 0.848 163 K HN 0.625 nan 8.250 nan 0.000 0.528 164 V N -2.005 117.919 119.914 0.017 0.000 3.019 164 V HA 0.375 4.494 4.120 -0.001 0.000 0.317 164 V C 0.575 176.739 176.094 0.117 0.000 1.094 164 V CA -0.835 61.523 62.300 0.097 0.000 1.000 164 V CB 1.688 33.608 31.823 0.162 0.000 1.060 164 V HN -0.222 nan 8.190 nan 0.000 0.443 165 D N 1.106 121.626 120.400 0.201 0.000 2.264 165 D HA 0.350 4.990 4.640 -0.001 0.000 0.208 165 D C 0.896 177.235 176.300 0.065 0.000 0.966 165 D CA 2.089 56.170 54.000 0.135 0.000 0.864 165 D CB 0.348 41.243 40.800 0.159 0.000 0.933 165 D HN 1.103 nan 8.370 nan 0.000 0.499 166 G N -1.596 107.226 108.800 0.036 0.000 2.512 166 G HA2 0.184 4.144 3.960 -0.001 0.000 0.181 166 G HA3 0.184 4.144 3.960 -0.001 0.000 0.181 166 G C -1.597 173.291 174.900 -0.020 0.000 1.173 166 G CA -0.469 44.627 45.100 -0.007 0.000 0.988 166 G HN -0.065 nan 8.290 nan 0.000 0.485 167 V N 1.365 121.256 119.914 -0.038 0.000 2.394 167 V HA 0.616 4.735 4.120 -0.001 0.000 0.282 167 V C -0.747 175.358 176.094 0.019 0.000 1.031 167 V CA -0.370 61.974 62.300 0.073 0.000 0.881 167 V CB 0.555 32.460 31.823 0.136 0.000 0.982 167 V HN 0.521 nan 8.190 nan 0.000 0.451 168 Y N 2.006 122.404 120.300 0.164 0.000 2.534 168 Y HA 0.332 4.881 4.550 -0.000 0.000 0.329 168 Y C 1.552 177.544 175.900 0.154 0.000 1.154 168 Y CA -0.764 57.387 58.100 0.085 0.000 1.192 168 Y CB 1.060 39.535 38.460 0.026 0.000 1.275 168 Y HN 0.662 nan 8.280 nan 0.000 0.491 169 D N 0.084 120.603 120.400 0.199 0.000 2.078 169 D HA -0.116 4.524 4.640 -0.001 0.000 0.193 169 D C 0.585 176.986 176.300 0.168 0.000 0.990 169 D CA 1.243 55.367 54.000 0.206 0.000 0.827 169 D CB -0.567 40.277 40.800 0.074 0.000 0.975 169 D HN 0.338 nan 8.370 nan 0.000 0.451 179 K N 1.620 122.101 120.400 0.136 0.000 2.211 179 K HA 0.479 4.798 4.320 -0.001 0.000 0.275 179 K C -0.651 175.880 176.600 -0.115 0.000 1.024 179 K CA -0.727 55.571 56.287 0.018 0.000 0.887 179 K CB 1.995 34.419 32.500 -0.127 0.000 1.084 179 K HN 0.589 nan 8.250 nan 0.000 0.463 180 L N 4.462 125.547 121.223 -0.230 0.000 2.313 180 L HA 0.191 4.531 4.340 -0.001 0.000 0.282 180 L C -0.973 175.697 176.870 -0.333 0.000 1.092 180 L CA -0.007 54.499 54.840 -0.557 0.000 0.831 180 L CB -0.004 41.745 42.059 -0.517 0.000 1.159 180 L HN 0.403 nan 8.230 nan 0.000 0.442 181 Y N 4.925 125.115 120.300 -0.184 0.000 2.425 181 Y HA 0.068 4.618 4.550 -0.000 0.000 0.331 181 Y C 1.347 177.200 175.900 -0.079 0.000 1.157 181 Y CA 0.180 58.228 58.100 -0.085 0.000 1.372 181 Y CB 0.860 39.291 38.460 -0.048 0.000 1.253 181 Y HN 0.650 nan 8.280 nan 0.000 0.536 182 K N 1.529 122.004 120.400 0.125 0.000 2.168 182 K HA 0.085 4.404 4.320 -0.001 0.000 0.201 182 K C -0.372 176.270 176.600 0.069 0.000 1.049 182 K CA 0.711 57.038 56.287 0.066 0.000 0.974 182 K CB 0.356 32.880 32.500 0.040 0.000 0.792 182 K HN 0.667 nan 8.250 nan 0.000 0.463 183 N N 0.511 119.260 118.700 0.082 0.000 2.310 183 N HA 0.321 5.060 4.740 -0.001 0.000 0.292 183 N C -1.468 174.053 175.510 0.018 0.000 1.049 183 N CA -0.394 52.681 53.050 0.040 0.000 0.849 183 N CB 2.278 40.784 38.487 0.033 0.000 1.532 183 N HN -0.041 nan 8.380 nan 0.000 0.479 184 L N 0.937 122.139 121.223 -0.034 0.000 2.422 184 L HA 0.450 4.790 4.340 -0.001 0.000 0.264 184 L C 0.502 177.320 176.870 -0.087 0.000 0.984 184 L CA -0.751 54.038 54.840 -0.084 0.000 0.819 184 L CB 2.134 44.101 42.059 -0.153 0.000 1.330 184 L HN 0.544 nan 8.230 nan 0.000 0.410 185 S N 0.195 115.866 115.700 -0.050 0.000 2.652 185 S HA 0.317 4.787 4.470 -0.001 0.000 0.270 185 S C 0.913 175.514 174.600 0.000 0.000 1.243 185 S CA -0.399 57.759 58.200 -0.071 0.000 0.999 185 S CB 0.589 63.829 63.200 0.067 0.000 0.973 185 S HN 0.509 nan 8.310 nan 0.000 0.544 186 Y N 0.999 121.392 120.300 0.154 0.000 2.128 186 Y HA -0.127 4.423 4.550 -0.001 0.000 0.284 186 Y C 2.920 179.021 175.900 0.336 0.000 1.154 186 Y CA 1.418 59.695 58.100 0.295 0.000 1.149 186 Y CB -0.992 37.514 38.460 0.077 0.000 0.976 186 Y HN 0.831 nan 8.280 nan 0.000 0.505 187 A N 0.349 123.391 122.820 0.369 0.000 1.908 187 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 187 A C 2.036 179.711 177.584 0.152 0.000 1.181 187 A CA 2.033 54.220 52.037 0.251 0.000 0.627 187 A CB -0.668 18.481 19.000 0.248 0.000 0.818 187 A HN 0.557 nan 8.150 nan 0.000 0.445 188 E N -0.474 119.795 120.200 0.115 0.000 2.051 188 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 188 E C 2.043 178.630 176.600 -0.022 0.000 0.991 188 E CA 1.299 57.714 56.400 0.025 0.000 0.799 188 E CB -0.320 29.365 29.700 -0.025 0.000 0.748 188 E HN 0.394 nan 8.360 nan 0.000 0.449 189 V N 1.605 121.523 119.914 0.007 0.000 2.252 189 V HA -0.312 3.808 4.120 -0.001 0.000 0.249 189 V C 2.278 178.297 176.094 -0.126 0.000 1.056 189 V CA 1.818 64.079 62.300 -0.066 0.000 1.022 189 V CB -0.466 31.361 31.823 0.007 0.000 0.641 189 V HN 0.262 nan 8.190 nan 0.000 0.445 190 I N -0.051 120.463 120.570 -0.094 0.000 2.142 190 I HA -0.260 3.909 4.170 -0.001 0.000 0.240 190 I C 2.264 178.356 176.117 -0.041 0.000 1.078 190 I CA 2.046 63.288 61.300 -0.097 0.000 1.343 190 I CB -0.568 37.423 38.000 -0.015 0.000 1.046 190 I HN 0.311 nan 8.210 nan 0.000 0.405 191 D N 1.005 121.404 120.400 -0.002 0.000 2.106 191 D HA -0.202 4.438 4.640 -0.001 0.000 0.191 191 D C 1.885 178.181 176.300 -0.007 0.000 0.997 191 D CA 1.402 55.403 54.000 0.003 0.000 0.834 191 D CB -0.097 40.713 40.800 0.017 0.000 0.956 191 D HN 0.250 nan 8.370 nan 0.000 0.448 192 K N 0.487 120.875 120.400 -0.020 0.000 2.525 192 K HA 0.033 4.352 4.320 -0.001 0.000 0.192 192 K C -0.298 176.296 176.600 -0.010 0.000 1.029 192 K CA 0.180 56.463 56.287 -0.008 0.000 1.029 192 K CB 0.170 32.657 32.500 -0.020 0.000 0.814 192 K HN 0.191 nan 8.250 nan 0.000 0.503 193 E N 0.948 121.128 120.200 -0.035 0.000 2.360 193 E HA -0.221 4.129 4.350 -0.001 0.000 0.238 193 E C -0.711 175.867 176.600 -0.036 0.000 1.186 193 E CA 0.166 56.541 56.400 -0.042 0.000 0.719 193 E CB -1.698 27.991 29.700 -0.019 0.000 1.236 193 E HN 0.357 nan 8.360 nan 0.000 0.386 194 L N 0.760 121.949 121.223 -0.056 0.000 2.421 194 L HA 0.269 4.609 4.340 -0.001 0.000 0.263 194 L C 1.023 177.867 176.870 -0.042 0.000 1.122 194 L CA -0.414 54.412 54.840 -0.024 0.000 0.804 194 L CB 0.582 42.621 42.059 -0.032 0.000 1.150 194 L HN 0.081 nan 8.230 nan 0.000 0.457 195 K N 1.304 121.709 120.400 0.008 0.000 2.264 195 K HA 0.391 4.711 4.320 -0.001 0.000 0.277 195 K C -0.590 176.033 176.600 0.038 0.000 1.067 195 K CA -0.553 55.740 56.287 0.011 0.000 0.900 195 K CB 1.567 34.085 32.500 0.031 0.000 1.124 195 K HN 0.380 nan 8.250 nan 0.000 0.469 196 V N 3.511 123.446 119.914 0.035 0.000 3.134 196 V HA 0.226 4.346 4.120 -0.001 0.000 0.222 196 V C 0.494 176.660 176.094 0.120 0.000 1.247 196 V CA 0.530 62.892 62.300 0.105 0.000 1.281 196 V CB 0.105 32.039 31.823 0.184 0.000 1.169 196 V HN 0.977 nan 8.190 nan 0.000 0.512 197 M N -0.232 119.449 119.600 0.134 0.000 2.813 197 M HA 0.494 4.974 4.480 -0.001 0.000 0.270 197 M C -1.824 174.539 176.300 0.105 0.000 1.267 197 M CA -0.880 54.496 55.300 0.127 0.000 0.822 197 M CB 1.668 34.365 32.600 0.162 0.000 1.671 197 M HN 0.281 nan 8.290 nan 0.000 0.468 198 D N 1.217 121.674 120.400 0.095 0.000 2.449 198 D HA 0.001 4.640 4.640 -0.001 0.000 0.236 198 D C 0.794 177.162 176.300 0.112 0.000 1.149 198 D CA -0.371 53.676 54.000 0.079 0.000 0.878 198 D CB 1.589 42.435 40.800 0.077 0.000 1.198 198 D HN 0.680 nan 8.370 nan 0.000 0.446 199 L N 2.736 124.004 121.223 0.075 0.000 2.081 199 L HA -0.264 4.076 4.340 -0.001 0.000 0.212 199 L C 2.584 179.545 176.870 0.152 0.000 1.080 199 L CA 2.429 57.327 54.840 0.097 0.000 0.754 199 L CB -1.055 41.030 42.059 0.043 0.000 0.893 199 L HN 0.690 nan 8.230 nan 0.000 0.433 200 S N -0.811 114.966 115.700 0.128 0.000 2.356 200 S HA -0.154 4.315 4.470 -0.001 0.000 0.223 200 S C 2.152 176.831 174.600 0.132 0.000 1.032 200 S CA 0.973 59.254 58.200 0.135 0.000 1.005 200 S CB -1.096 62.205 63.200 0.168 0.000 0.867 200 S HN 0.500 nan 8.310 nan 0.000 0.449 201 A N 1.324 124.229 122.820 0.141 0.000 1.877 201 A HA 0.040 4.359 4.320 -0.001 0.000 0.216 201 A C 2.052 179.705 177.584 0.116 0.000 1.186 201 A CA 1.555 53.660 52.037 0.114 0.000 0.620 201 A CB -1.267 17.806 19.000 0.121 0.000 0.822 201 A HN 0.601 nan 8.150 nan 0.000 0.443 202 F N 1.280 121.251 119.950 0.035 0.000 2.161 202 F HA -0.170 4.356 4.527 -0.001 0.000 0.300 202 F C 2.449 178.234 175.800 -0.024 0.000 1.089 202 F CA 2.250 60.269 58.000 0.032 0.000 1.282 202 F CB -0.385 38.647 39.000 0.053 0.000 1.010 202 F HN 0.212 nan 8.300 nan 0.000 0.485 203 T N 0.984 115.633 114.554 0.159 0.000 2.777 203 T HA -0.173 4.177 4.350 -0.001 0.000 0.266 203 T C 1.833 176.491 174.700 -0.070 0.000 1.040 203 T CA 1.375 63.500 62.100 0.041 0.000 1.141 203 T CB -0.492 68.432 68.868 0.093 0.000 0.868 203 T HN 0.205 nan 8.240 nan 0.000 0.444 204 L N 1.304 122.512 121.223 -0.024 0.000 2.017 204 L HA 0.049 4.389 4.340 -0.001 0.000 0.208 204 L C 2.643 179.491 176.870 -0.036 0.000 1.073 204 L CA 1.802 56.644 54.840 0.004 0.000 0.745 204 L CB -0.906 41.135 42.059 -0.030 0.000 0.894 204 L HN 0.227 nan 8.230 nan 0.000 0.432 205 A N -0.542 122.184 122.820 -0.158 0.000 1.902 205 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 205 A C 2.520 179.823 177.584 -0.469 0.000 1.181 205 A CA 1.907 53.813 52.037 -0.219 0.000 0.623 205 A CB -0.670 18.218 19.000 -0.187 0.000 0.818 205 A HN 0.494 nan 8.150 nan 0.000 0.443 206 R N -0.375 119.629 120.500 -0.828 0.000 2.073 206 R HA -0.174 4.165 4.340 -0.001 0.000 0.234 206 R C 1.367 177.282 176.300 -0.642 0.000 1.134 206 R CA 1.944 57.287 56.100 -1.262 0.000 0.952 206 R CB -0.395 29.294 30.300 -1.017 0.000 0.850 206 R HN 0.418 nan 8.270 nan 0.000 0.433 207 D N -0.579 119.597 120.400 -0.373 0.000 2.218 207 D HA -0.121 4.518 4.640 -0.001 0.000 0.204 207 D C 1.091 177.133 176.300 -0.430 0.000 0.976 207 D CA 1.307 55.104 54.000 -0.339 0.000 0.853 207 D CB -0.087 40.537 40.800 -0.294 0.000 0.939 207 D HN 0.500 nan 8.370 nan 0.000 0.481 208 H N -1.454 117.486 119.070 -0.217 0.000 2.586 208 H HA 0.344 4.899 4.556 -0.001 0.000 0.273 208 H C 1.374 176.625 175.328 -0.129 0.000 0.997 208 H CA 0.446 56.402 56.048 -0.152 0.000 1.177 208 H CB 0.735 30.419 29.762 -0.130 0.000 1.471 208 H HN 0.093 nan 8.280 nan 0.000 0.538 209 G N 1.257 110.003 108.800 -0.090 0.000 2.179 209 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.257 209 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.257 209 G C 0.339 175.306 174.900 0.112 0.000 1.010 209 G CA 0.416 45.530 45.100 0.022 0.000 0.736 209 G HN 0.313 nan 8.290 nan 0.000 0.513 210 M N 2.217 121.860 119.600 0.072 0.000 2.251 210 M HA 0.471 4.951 4.480 -0.001 0.000 0.346 210 M C -1.751 174.636 176.300 0.146 0.000 1.499 210 M CA -2.575 52.769 55.300 0.073 0.000 1.128 210 M CB 0.478 33.085 32.600 0.012 0.000 1.809 210 M HN 0.060 nan 8.290 nan 0.000 0.464 211 P HA 0.318 nan 4.420 nan 0.000 0.274 211 P C -1.130 176.199 177.300 0.048 0.000 1.231 211 P CA 0.026 63.173 63.100 0.078 0.000 0.790 211 P CB 0.513 32.248 31.700 0.059 0.000 0.951 212 I N 2.073 122.672 120.570 0.049 0.000 2.465 212 I HA 0.418 4.587 4.170 -0.001 0.000 0.291 212 I C 0.553 176.709 176.117 0.065 0.000 1.014 212 I CA -0.797 60.538 61.300 0.058 0.000 1.093 212 I CB 1.988 40.046 38.000 0.096 0.000 1.267 212 I HN 0.023 nan 8.210 nan 0.000 0.431 213 R N 4.956 125.501 120.500 0.076 0.000 2.387 213 R HA 0.581 4.921 4.340 -0.001 0.000 0.314 213 R C -1.203 175.227 176.300 0.216 0.000 0.958 213 R CA -0.817 55.355 56.100 0.120 0.000 0.846 213 R CB 2.181 32.531 30.300 0.083 0.000 1.147 213 R HN 0.334 nan 8.270 nan 0.000 0.447 214 V N 5.872 125.910 119.914 0.206 0.000 2.370 214 V HA 0.498 4.618 4.120 -0.001 0.000 0.279 214 V C -0.228 176.030 176.094 0.273 0.000 1.029 214 V CA -0.511 61.915 62.300 0.210 0.000 0.870 214 V CB 0.490 32.391 31.823 0.130 0.000 0.984 214 V HN 0.697 nan 8.190 nan 0.000 0.451 215 F N 2.473 122.450 119.950 0.046 0.000 2.715 215 F HA 0.654 5.181 4.527 -0.000 0.000 0.318 215 F C -0.656 175.173 175.800 0.050 0.000 1.141 215 F CA -1.204 56.823 58.000 0.045 0.000 0.950 215 F CB 1.945 40.971 39.000 0.044 0.000 1.374 215 F HN 0.262 nan 8.300 nan 0.000 0.477 216 N N 2.343 121.006 118.700 -0.062 0.000 2.558 216 N HA 0.157 4.896 4.740 -0.001 0.000 0.233 216 N C 0.279 175.693 175.510 -0.160 0.000 1.038 216 N CA -0.340 52.627 53.050 -0.138 0.000 0.934 216 N CB 1.262 39.764 38.487 0.024 0.000 1.175 216 N HN 0.936 nan 8.380 nan 0.000 0.512 217 M N 2.726 122.078 119.600 -0.413 0.000 2.394 217 M HA 0.162 4.642 4.480 -0.001 0.000 0.264 217 M C 1.602 177.888 176.300 -0.024 0.000 1.073 217 M CA 1.239 56.426 55.300 -0.188 0.000 1.111 217 M CB -0.282 32.155 32.600 -0.272 0.000 1.401 217 M HN 0.496 nan 8.290 nan 0.000 0.448 218 G N -0.265 108.509 108.800 -0.045 0.000 2.509 218 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.218 218 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.218 218 G C 0.569 175.483 174.900 0.023 0.000 1.124 218 G CA 0.087 45.184 45.100 -0.006 0.000 0.776 218 G HN 0.398 nan 8.290 nan 0.000 0.547 219 K N 1.933 122.359 120.400 0.043 0.000 2.171 219 K HA 0.222 4.542 4.320 -0.001 0.000 0.274 219 K C -2.395 174.251 176.600 0.076 0.000 1.110 219 K CA -1.632 54.692 56.287 0.061 0.000 0.952 219 K CB 0.879 33.427 32.500 0.079 0.000 1.309 219 K HN 0.031 nan 8.250 nan 0.000 0.414 220 P HA -0.197 nan 4.420 nan 0.000 0.263 220 P C 0.876 178.214 177.300 0.065 0.000 1.162 220 P CA 1.272 64.408 63.100 0.059 0.000 0.758 220 P CB 0.521 32.245 31.700 0.041 0.000 0.773 221 G N 2.591 111.432 108.800 0.068 0.000 2.284 221 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.247 221 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.247 221 G C 1.272 176.216 174.900 0.073 0.000 1.012 221 G CA 0.640 45.775 45.100 0.059 0.000 0.618 221 G HN 0.707 nan 8.290 nan 0.000 0.521 222 A N 0.006 122.899 122.820 0.120 0.000 1.978 222 A HA 0.236 4.556 4.320 -0.001 0.000 0.220 222 A C 2.383 180.027 177.584 0.101 0.000 1.170 222 A CA 2.401 54.537 52.037 0.166 0.000 0.636 222 A CB -0.281 18.897 19.000 0.296 0.000 0.810 222 A HN 1.403 nan 8.150 nan 0.000 0.448 223 L N -0.286 121.011 121.223 0.123 0.000 2.027 223 L HA -0.080 4.260 4.340 -0.001 0.000 0.206 223 L C 2.384 179.193 176.870 -0.102 0.000 1.074 223 L CA 2.334 57.140 54.840 -0.057 0.000 0.745 223 L CB -0.686 41.438 42.059 0.110 0.000 0.898 223 L HN 0.424 nan 8.230 nan 0.000 0.433 224 R N -0.847 119.641 120.500 -0.020 0.000 2.091 224 R HA -0.197 4.142 4.340 -0.001 0.000 0.238 224 R C 2.297 178.578 176.300 -0.032 0.000 1.136 224 R CA 2.027 58.116 56.100 -0.018 0.000 0.959 224 R CB -0.209 30.092 30.300 0.002 0.000 0.856 224 R HN 0.596 nan 8.270 nan 0.000 0.437 225 Q N -0.511 119.272 119.800 -0.028 0.000 2.119 225 Q HA -0.111 4.229 4.340 -0.001 0.000 0.201 225 Q C 2.129 178.095 176.000 -0.055 0.000 0.972 225 Q CA 1.439 57.225 55.803 -0.028 0.000 0.847 225 Q CB 0.145 28.882 28.738 -0.002 0.000 0.903 225 Q HN 0.214 nan 8.270 nan 0.000 0.433 226 V N 0.086 119.928 119.914 -0.121 0.000 2.358 226 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 226 V C 2.114 178.197 176.094 -0.018 0.000 1.047 226 V CA 1.358 63.569 62.300 -0.148 0.000 1.035 226 V CB -0.241 31.299 31.823 -0.472 0.000 0.658 226 V HN 0.174 nan 8.190 nan 0.000 0.452 227 V N 0.661 120.566 119.914 -0.015 0.000 2.809 227 V HA -0.120 4.000 4.120 -0.001 0.000 0.256 227 V C 2.228 178.308 176.094 -0.023 0.000 1.080 227 V CA 2.079 64.438 62.300 0.099 0.000 1.102 227 V CB -0.587 31.278 31.823 0.069 0.000 0.705 227 V HN 0.810 nan 8.190 nan 0.000 0.475 228 T N -3.088 111.434 114.554 -0.053 0.000 3.092 228 T HA 0.547 4.896 4.350 -0.001 0.000 0.258 228 T C 0.516 175.163 174.700 -0.090 0.000 1.031 228 T CA 0.416 62.471 62.100 -0.075 0.000 0.925 228 T CB 0.663 69.504 68.868 -0.044 0.000 1.036 228 T HN 0.516 nan 8.240 nan 0.000 0.544 229 G N -0.403 108.341 108.800 -0.094 0.000 2.576 229 G HA2 0.458 4.417 3.960 -0.001 0.000 0.290 229 G HA3 0.458 4.417 3.960 -0.001 0.000 0.290 229 G C -0.096 174.763 174.900 -0.068 0.000 1.442 229 G CA -0.357 44.696 45.100 -0.080 0.000 0.792 229 G HN -0.081 nan 8.290 nan 0.000 0.491 230 T N 0.313 114.837 114.554 -0.052 0.000 3.044 230 T HA 0.104 4.453 4.350 -0.001 0.000 0.250 230 T C 1.783 176.480 174.700 -0.006 0.000 1.081 230 T CA 0.783 62.865 62.100 -0.029 0.000 1.040 230 T CB 0.166 69.013 68.868 -0.034 0.000 0.962 230 T HN 0.428 nan 8.240 nan 0.000 0.506 231 E N 1.460 121.656 120.200 -0.007 0.000 2.112 231 E HA 0.074 4.423 4.350 -0.001 0.000 0.190 231 E C 0.789 177.399 176.600 0.017 0.000 0.979 231 E CA 0.531 56.933 56.400 0.004 0.000 0.814 231 E CB 0.042 29.742 29.700 0.001 0.000 0.762 231 E HN 0.484 nan 8.360 nan 0.000 0.460 232 E N 0.966 121.178 120.200 0.020 0.000 2.290 232 E HA 0.313 4.662 4.350 -0.001 0.000 0.277 232 E C 0.635 177.277 176.600 0.070 0.000 1.035 232 E CA 0.418 56.845 56.400 0.045 0.000 0.873 232 E CB 0.970 30.697 29.700 0.045 0.000 1.029 232 E HN 0.219 nan 8.360 nan 0.000 0.419 233 G N 3.258 112.111 108.800 0.088 0.000 2.642 233 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.231 233 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.231 233 G C -0.428 174.511 174.900 0.065 0.000 1.338 233 G CA -0.336 44.828 45.100 0.106 0.000 0.883 233 G HN 0.496 nan 8.290 nan 0.000 0.570 234 T N 1.076 115.677 114.554 0.078 0.000 2.797 234 T HA 0.653 5.003 4.350 -0.001 0.000 0.279 234 T C 0.079 174.824 174.700 0.075 0.000 0.991 234 T CA 0.197 62.337 62.100 0.067 0.000 0.979 234 T CB 1.581 70.489 68.868 0.066 0.000 0.943 234 T HN 0.774 nan 8.240 nan 0.000 0.444 235 T N 3.762 118.348 114.554 0.054 0.000 2.767 235 T HA 0.552 4.901 4.350 -0.001 0.000 0.284 235 T C -0.087 174.612 174.700 -0.002 0.000 0.973 235 T CA -0.463 61.660 62.100 0.038 0.000 0.996 235 T CB 0.272 69.161 68.868 0.035 0.000 0.927 235 T HN 0.326 nan 8.240 nan 0.000 0.456 236 I N 4.138 124.694 120.570 -0.023 0.000 2.362 236 I HA 0.570 4.740 4.170 -0.001 0.000 0.289 236 I C 0.413 176.352 176.117 -0.296 0.000 0.994 236 I CA -0.319 60.910 61.300 -0.120 0.000 1.158 236 I CB 0.900 38.896 38.000 -0.007 0.000 1.315 236 I HN 0.888 nan 8.210 nan 0.000 0.451 237 C N 1.779 120.774 119.300 -0.509 0.000 3.316 237 C HA 0.585 5.044 4.460 -0.001 0.000 0.360 237 C C -0.273 174.262 174.990 -0.757 0.000 1.560 237 C CA -1.056 57.593 59.018 -0.615 0.000 1.229 237 C CB 1.233 28.865 27.740 -0.180 0.000 1.823 237 C HN 0.818 nan 8.230 nan 0.000 0.440 238 E N 0.681 120.715 120.200 -0.276 0.000 2.384 238 E HA 0.428 4.777 4.350 -0.001 0.000 0.266 238 E C 0.747 177.376 176.600 0.047 0.000 1.012 238 E CA 0.431 56.856 56.400 0.043 0.000 0.901 238 E CB 0.774 30.586 29.700 0.186 0.000 0.967 238 E HN 0.951 nan 8.360 nan 0.000 0.435 239 G N 2.373 111.237 108.800 0.106 0.000 2.594 239 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.243 239 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.243 239 G C 0.813 175.727 174.900 0.023 0.000 1.229 239 G CA -0.126 45.020 45.100 0.076 0.000 0.843 239 G HN 0.880 nan 8.290 nan 0.000 0.578 240 H N 0.081 119.193 119.070 0.070 0.000 2.521 240 H HA -0.118 4.437 4.556 -0.001 0.000 0.286 240 H C 0.963 176.317 175.328 0.044 0.000 1.034 240 H CA 1.389 57.482 56.048 0.074 0.000 1.278 240 H CB -0.258 29.553 29.762 0.081 0.000 1.386 240 H HN 0.734 nan 8.280 nan 0.000 0.567 241 H N -0.634 118.129 119.070 -0.511 0.000 2.640 241 H HA 0.199 4.754 4.556 -0.001 0.000 0.312 241 H C 0.070 175.119 175.328 -0.464 0.000 1.110 241 H CA -0.390 55.361 56.048 -0.496 0.000 1.098 241 H CB -0.259 29.120 29.762 -0.639 0.000 1.485 241 H HN 0.439 nan 8.280 nan 0.000 0.526 242 H N -0.390 118.588 119.070 -0.155 0.000 2.326 242 H HA 0.138 4.693 4.556 -0.001 0.000 0.272 242 H C 1.099 176.258 175.328 -0.282 0.000 0.949 242 H CA 0.249 56.169 56.048 -0.212 0.000 1.175 242 H CB 1.036 30.711 29.762 -0.144 0.000 1.462 242 H HN 0.513 nan 8.280 nan 0.000 0.514 243 H N -0.981 118.182 119.070 0.155 0.000 2.602 243 H HA 0.210 4.765 4.556 -0.001 0.000 0.222 243 H C 0.013 175.442 175.328 0.169 0.000 0.886 243 H CA 0.431 56.543 56.048 0.107 0.000 1.008 243 H CB 2.107 31.926 29.762 0.094 0.000 1.380 243 H HN 0.300 nan 8.280 nan 0.000 0.417 244 H N 0.000 119.181 119.070 0.186 0.000 2.539 244 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 244 H CA 0.000 56.123 56.048 0.125 0.000 1.023 244 H CB 0.000 29.818 29.762 0.093 0.000 1.292 244 H HN 0.000 nan 8.280 nan 0.000 0.496