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 1dzy_1_P DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTAGNV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP SSEWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHYMIAAAGG NSIPCAPYAT FGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 E N 1.229 121.454 120.200 0.043 0.000 2.280 2 E HA 0.404 4.754 4.350 0.000 0.000 0.264 2 E C 0.745 177.344 176.600 -0.002 0.000 1.064 2 E CA -0.462 55.962 56.400 0.039 0.000 0.900 2 E CB 1.390 31.097 29.700 0.011 0.000 1.123 2 E HN 0.523 nan 8.360 nan 0.000 0.418 3 R N 1.822 122.308 120.500 -0.023 0.000 2.080 3 R HA -0.182 4.158 4.340 0.000 0.000 0.236 3 R C 1.477 177.682 176.300 -0.158 0.000 1.137 3 R CA 2.361 58.344 56.100 -0.195 0.000 0.943 3 R CB -0.210 30.003 30.300 -0.145 0.000 0.846 3 R HN 0.603 nan 8.270 nan 0.000 0.431 4 N N 0.290 118.940 118.700 -0.082 0.000 2.309 4 N HA -0.129 4.611 4.740 0.000 0.000 0.182 4 N C 1.188 176.671 175.510 -0.045 0.000 1.018 4 N CA 0.883 53.898 53.050 -0.059 0.000 0.876 4 N CB 0.002 38.466 38.487 -0.039 0.000 0.972 4 N HN 0.232 nan 8.380 nan 0.000 0.434 5 K N 1.459 121.837 120.400 -0.037 0.000 2.097 5 K HA 0.033 4.353 4.320 0.000 0.000 0.205 5 K C 2.193 178.777 176.600 -0.027 0.000 1.050 5 K CA 0.365 56.639 56.287 -0.021 0.000 0.938 5 K CB -0.656 31.840 32.500 -0.008 0.000 0.718 5 K HN 0.256 nan 8.250 nan 0.000 0.442 6 L N 0.561 121.748 121.223 -0.059 0.000 2.056 6 L HA -0.075 4.265 4.340 0.000 0.000 0.207 6 L C 2.421 179.253 176.870 -0.063 0.000 1.078 6 L CA 1.173 55.969 54.840 -0.073 0.000 0.749 6 L CB -0.549 41.408 42.059 -0.169 0.000 0.901 6 L HN 0.110 nan 8.230 nan 0.000 0.433 7 A N -0.080 122.694 122.820 -0.076 0.000 2.014 7 A HA -0.138 4.182 4.320 0.000 0.000 0.218 7 A C 2.294 179.874 177.584 -0.006 0.000 1.163 7 A CA 0.913 52.926 52.037 -0.040 0.000 0.652 7 A CB -0.292 18.680 19.000 -0.047 0.000 0.808 7 A HN 0.305 nan 8.150 nan 0.000 0.449 8 R N -0.355 120.141 120.500 -0.007 0.000 2.062 8 R HA -0.102 4.238 4.340 0.000 0.000 0.229 8 R C 2.432 178.745 176.300 0.021 0.000 1.128 8 R CA 1.706 57.812 56.100 0.010 0.000 0.960 8 R CB -0.368 29.936 30.300 0.007 0.000 0.855 8 R HN 0.666 nan 8.270 nan 0.000 0.432 9 Q N 0.537 120.348 119.800 0.018 0.000 2.061 9 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 9 Q C 2.189 178.213 176.000 0.040 0.000 0.984 9 Q CA 1.603 57.423 55.803 0.029 0.000 0.846 9 Q CB -0.316 28.439 28.738 0.029 0.000 0.902 9 Q HN 0.325 nan 8.270 nan 0.000 0.421 10 I N 0.534 121.127 120.570 0.038 0.000 2.091 10 I HA -0.363 3.807 4.170 0.000 0.000 0.240 10 I C 2.222 178.374 176.117 0.058 0.000 1.046 10 I CA 1.432 62.763 61.300 0.052 0.000 1.306 10 I CB -0.382 37.645 38.000 0.045 0.000 1.018 10 I HN 0.183 nan 8.210 nan 0.000 0.404 11 I N 0.620 121.224 120.570 0.057 0.000 2.151 11 I HA -0.344 3.826 4.170 0.000 0.000 0.243 11 I C 2.040 178.201 176.117 0.073 0.000 1.080 11 I CA 1.745 63.089 61.300 0.072 0.000 1.339 11 I CB -0.481 37.560 38.000 0.069 0.000 1.039 11 I HN 0.226 nan 8.210 nan 0.000 0.409 12 D N -0.116 120.317 120.400 0.056 0.000 2.182 12 D HA -0.146 4.494 4.640 0.000 0.000 0.201 12 D C 2.267 178.594 176.300 0.045 0.000 0.986 12 D CA 1.594 55.624 54.000 0.049 0.000 0.847 12 D CB -0.327 40.496 40.800 0.037 0.000 0.942 12 D HN 0.329 nan 8.370 nan 0.000 0.467 13 T N -0.259 114.323 114.554 0.047 0.000 2.737 13 T HA -0.127 4.223 4.350 0.000 0.000 0.265 13 T C 2.267 176.986 174.700 0.031 0.000 1.038 13 T CA 0.901 63.027 62.100 0.044 0.000 1.144 13 T CB -0.689 68.215 68.868 0.061 0.000 0.866 13 T HN 0.219 nan 8.240 nan 0.000 0.434 14 C N 1.358 120.684 119.300 0.043 0.000 2.359 14 C HA -0.093 4.367 4.460 0.000 0.000 0.279 14 C C 2.639 177.608 174.990 -0.036 0.000 1.191 14 C CA 0.531 59.559 59.018 0.017 0.000 1.764 14 C CB -1.491 26.297 27.740 0.082 0.000 2.026 14 C HN 0.402 nan 8.230 nan 0.000 0.442 15 L N 0.839 122.096 121.223 0.057 0.000 2.021 15 L HA -0.167 4.173 4.340 0.000 0.000 0.215 15 L C 2.463 179.329 176.870 -0.007 0.000 1.074 15 L CA 2.057 56.941 54.840 0.074 0.000 0.760 15 L CB -1.304 40.842 42.059 0.144 0.000 0.889 15 L HN 0.373 nan 8.230 nan 0.000 0.433 16 E N -0.798 119.401 120.200 -0.002 0.000 2.107 16 E HA -0.215 4.135 4.350 0.000 0.000 0.191 16 E C 2.286 178.860 176.600 -0.044 0.000 0.982 16 E CA 1.121 57.511 56.400 -0.016 0.000 0.809 16 E CB -0.233 29.464 29.700 -0.004 0.000 0.756 16 E HN 0.410 nan 8.360 nan 0.000 0.459 17 M N -0.576 118.994 119.600 -0.049 0.000 2.117 17 M HA -0.147 4.333 4.480 0.000 0.000 0.262 17 M C 1.759 178.005 176.300 -0.089 0.000 1.065 17 M CA 1.827 57.095 55.300 -0.054 0.000 1.114 17 M CB -0.143 32.429 32.600 -0.046 0.000 1.361 17 M HN 0.062 nan 8.290 nan 0.000 0.408 18 T N -0.224 114.230 114.554 -0.166 0.000 2.737 18 T HA -0.138 4.212 4.350 0.000 0.000 0.265 18 T C 1.694 176.323 174.700 -0.118 0.000 1.038 18 T CA 1.474 63.433 62.100 -0.234 0.000 1.144 18 T CB -0.329 68.221 68.868 -0.530 0.000 0.866 18 T HN 0.313 nan 8.240 nan 0.000 0.434 19 R N 1.142 121.597 120.500 -0.074 0.000 2.133 19 R HA -0.062 4.278 4.340 0.000 0.000 0.245 19 R C 2.083 178.373 176.300 -0.018 0.000 1.137 19 R CA 1.546 57.629 56.100 -0.029 0.000 0.947 19 R CB -0.986 29.302 30.300 -0.020 0.000 0.865 19 R HN 0.401 nan 8.270 nan 0.000 0.437 20 L N -1.345 119.867 121.223 -0.019 0.000 2.465 20 L HA 0.151 4.491 4.340 0.000 0.000 0.224 20 L C 1.272 178.181 176.870 0.064 0.000 1.145 20 L CA 0.684 55.541 54.840 0.028 0.000 0.834 20 L CB -0.109 41.951 42.059 0.001 0.000 0.944 20 L HN 0.634 nan 8.230 nan 0.000 0.451 21 G N -0.492 108.317 108.800 0.015 0.000 2.130 21 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 21 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 21 G C 0.647 175.549 174.900 0.003 0.000 0.999 21 G CA 0.219 45.324 45.100 0.008 0.000 0.686 21 G HN 0.294 nan 8.290 nan 0.000 0.515 22 L N -0.632 120.591 121.223 -0.000 0.000 2.249 22 L HA 0.250 4.590 4.340 0.000 0.000 0.207 22 L C 1.244 178.083 176.870 -0.052 0.000 1.090 22 L CA 0.824 55.660 54.840 -0.007 0.000 0.802 22 L CB 0.050 42.123 42.059 0.023 0.000 0.947 22 L HN 0.230 nan 8.230 nan 0.000 0.453 23 N N 0.895 119.542 118.700 -0.088 0.000 2.558 23 N HA 0.199 4.939 4.740 0.000 0.000 0.242 23 N C -1.180 174.251 175.510 -0.132 0.000 0.979 23 N CA -0.046 52.927 53.050 -0.128 0.000 0.931 23 N CB 0.752 39.140 38.487 -0.165 0.000 1.122 23 N HN 0.047 nan 8.380 nan 0.000 0.508 24 Q N 1.677 121.420 119.800 -0.095 0.000 2.310 24 Q HA 0.498 4.838 4.340 0.000 0.000 0.270 24 Q C -0.179 175.784 176.000 -0.062 0.000 1.025 24 Q CA -0.681 55.080 55.803 -0.069 0.000 0.772 24 Q CB 1.439 30.146 28.738 -0.051 0.000 1.253 24 Q HN 0.831 nan 8.270 nan 0.000 0.450 25 G N 2.351 111.123 108.800 -0.046 0.000 2.203 25 G HA2 -0.298 3.662 3.960 0.000 0.000 0.231 25 G HA3 -0.298 3.662 3.960 0.000 0.000 0.231 25 G C 0.183 175.045 174.900 -0.063 0.000 1.058 25 G CA 0.274 45.350 45.100 -0.039 0.000 0.781 25 G HN 1.032 nan 8.290 nan 0.000 0.496 26 T N -3.751 110.774 114.554 -0.048 0.000 2.538 26 T HA 0.107 4.458 4.350 0.000 0.000 0.471 26 T C 1.278 175.933 174.700 -0.075 0.000 0.782 26 T CA 1.890 63.969 62.100 -0.036 0.000 3.645 26 T CB -1.067 67.847 68.868 0.075 0.000 0.908 26 T HN 2.139 nan 8.240 nan 0.000 0.279 27 A N 2.349 125.071 122.820 -0.163 0.000 2.340 27 A HA 0.708 5.028 4.320 0.000 0.000 0.213 27 A C 1.497 178.963 177.584 -0.197 0.000 1.299 27 A CA 0.407 52.278 52.037 -0.277 0.000 0.994 27 A CB 0.146 18.765 19.000 -0.636 0.000 1.132 27 A HN 1.311 nan 8.150 nan 0.000 0.519 28 G N 0.744 109.467 108.800 -0.128 0.000 2.614 28 G HA2 0.385 4.345 3.960 0.000 0.000 0.239 28 G HA3 0.385 4.345 3.960 0.000 0.000 0.239 28 G C -0.460 174.517 174.900 0.129 0.000 1.240 28 G CA 0.062 45.156 45.100 -0.009 0.000 0.842 28 G HN 0.649 nan 8.290 nan 0.000 0.584 29 N N -1.267 117.599 118.700 0.278 0.000 2.260 29 N HA 0.544 5.284 4.740 0.000 0.000 0.293 29 N C -1.253 174.457 175.510 0.333 0.000 1.058 29 N CA -0.832 52.396 53.050 0.297 0.000 0.824 29 N CB 2.808 41.528 38.487 0.389 0.000 1.551 29 N HN 0.369 nan 8.380 nan 0.000 0.475 30 V N 0.445 120.466 119.914 0.179 0.000 2.823 30 V HA 0.864 4.984 4.120 0.000 0.000 0.312 30 V C -0.510 175.633 176.094 0.082 0.000 1.072 30 V CA -0.565 61.843 62.300 0.180 0.000 0.937 30 V CB 1.722 33.624 31.823 0.133 0.000 1.013 30 V HN 0.977 nan 8.190 nan 0.000 0.430 31 S N 2.887 118.688 115.700 0.168 0.000 2.570 31 S HA 0.909 5.380 4.470 0.000 0.000 0.270 31 S C -1.131 173.637 174.600 0.281 0.000 1.149 31 S CA -0.462 57.836 58.200 0.163 0.000 0.837 31 S CB 2.010 65.277 63.200 0.113 0.000 1.124 31 S HN 1.568 nan 8.310 nan 0.000 0.465 32 V N -0.628 119.417 119.914 0.218 0.000 2.962 32 V HA 0.703 4.823 4.120 0.000 0.000 0.313 32 V C -0.094 176.001 176.094 0.001 0.000 1.099 32 V CA -1.274 61.128 62.300 0.170 0.000 0.971 32 V CB 1.642 33.521 31.823 0.093 0.000 1.028 32 V HN 1.180 nan 8.190 nan 0.000 0.430 33 R N 1.478 121.863 120.500 -0.191 0.000 2.537 33 R HA 0.394 4.735 4.340 0.000 0.000 0.280 33 R C -1.707 174.622 176.300 0.049 0.000 1.058 33 R CA -0.080 55.809 56.100 -0.352 0.000 1.057 33 R CB 0.446 30.511 30.300 -0.392 0.000 0.973 33 R HN 0.879 nan 8.270 nan 0.000 0.438 34 Y N 3.712 123.965 120.300 -0.079 0.000 2.482 34 Y HA 0.077 4.627 4.550 0.000 0.000 0.334 34 Y C -0.243 175.722 175.900 0.109 0.000 1.091 34 Y CA -0.531 57.593 58.100 0.041 0.000 1.027 34 Y CB 1.134 39.673 38.460 0.132 0.000 1.306 34 Y HN 0.895 nan 8.280 nan 0.000 0.446 35 Q N 1.827 121.334 119.800 -0.488 0.000 2.179 35 Q HA -0.311 4.029 4.340 0.000 0.000 0.439 35 Q C 0.236 176.195 176.000 -0.068 0.000 0.717 35 Q CA 2.055 57.648 55.803 -0.349 0.000 0.885 35 Q CB -1.036 27.449 28.738 -0.421 0.000 3.233 35 Q HN 0.928 nan 8.270 nan 0.000 0.899 36 D N 1.379 121.805 120.400 0.043 0.000 2.395 36 D HA 0.270 4.910 4.640 0.000 0.000 0.226 36 D C 0.820 177.184 176.300 0.107 0.000 1.146 36 D CA 0.944 54.988 54.000 0.074 0.000 0.830 36 D CB 0.369 41.211 40.800 0.070 0.000 0.958 36 D HN 0.464 nan 8.370 nan 0.000 0.501 37 G N 0.229 109.117 108.800 0.147 0.000 3.400 37 G HA2 0.578 4.538 3.960 0.000 0.000 0.167 37 G HA3 0.578 4.538 3.960 0.000 0.000 0.167 37 G C -0.654 174.263 174.900 0.030 0.000 1.196 37 G CA -0.163 44.945 45.100 0.014 0.000 1.174 37 G HN 0.295 nan 8.290 nan 0.000 0.681 38 M N -1.005 118.592 119.600 -0.004 0.000 2.949 38 M HA 0.710 5.190 4.480 0.000 0.000 0.270 38 M C -2.050 174.337 176.300 0.146 0.000 1.221 38 M CA -0.778 54.578 55.300 0.092 0.000 0.818 38 M CB 1.910 34.570 32.600 0.100 0.000 1.635 38 M HN 0.294 nan 8.290 nan 0.000 0.492 39 L N 1.713 123.020 121.223 0.139 0.000 2.325 39 L HA 0.801 5.141 4.340 0.000 0.000 0.278 39 L C -0.884 176.005 176.870 0.032 0.000 1.023 39 L CA -0.680 54.206 54.840 0.077 0.000 0.811 39 L CB 2.063 44.107 42.059 -0.025 0.000 1.249 39 L HN 0.703 nan 8.230 nan 0.000 0.431 40 I N 0.257 120.824 120.570 -0.006 0.000 3.174 40 I HA 0.438 4.608 4.170 0.000 0.000 0.313 40 I C -0.103 176.002 176.117 -0.021 0.000 1.155 40 I CA -0.411 60.863 61.300 -0.044 0.000 0.977 40 I CB 2.706 40.635 38.000 -0.119 0.000 1.248 40 I HN 0.676 nan 8.210 nan 0.000 0.453 41 T N 2.671 117.216 114.554 -0.015 0.000 2.918 41 T HA 0.416 4.766 4.350 0.000 0.000 0.302 41 T C -2.515 172.190 174.700 0.009 0.000 1.045 41 T CA -1.097 61.015 62.100 0.019 0.000 1.114 41 T CB 0.540 69.433 68.868 0.043 0.000 0.965 41 T HN 0.354 nan 8.240 nan 0.000 0.540 42 P HA 0.237 nan 4.420 nan 0.000 0.276 42 P C -0.184 177.118 177.300 0.004 0.000 1.252 42 P CA -0.397 62.705 63.100 0.003 0.000 0.802 42 P CB 0.618 32.330 31.700 0.020 0.000 1.035 43 T N -0.807 113.747 114.554 -0.000 0.000 2.882 43 T HA 0.533 4.883 4.350 0.000 0.000 0.287 43 T C 0.834 175.534 174.700 -0.000 0.000 0.992 43 T CA 0.988 63.097 62.100 0.015 0.000 1.076 43 T CB -0.368 68.519 68.868 0.031 0.000 0.961 43 T HN 0.773 nan 8.240 nan 0.000 0.490 44 G N 4.608 113.410 108.800 0.003 0.000 4.045 44 G HA2 -0.197 3.763 3.960 0.000 0.000 0.261 44 G HA3 -0.197 3.763 3.960 0.000 0.000 0.261 44 G C -0.028 174.854 174.900 -0.030 0.000 1.772 44 G CA -0.311 44.782 45.100 -0.010 0.000 1.264 44 G HN 0.999 nan 8.290 nan 0.000 0.609 45 I N 5.182 125.709 120.570 -0.071 0.000 3.252 45 I HA 0.073 4.243 4.170 0.000 0.000 0.331 45 I C -1.173 174.902 176.117 -0.071 0.000 1.237 45 I CA -0.021 61.207 61.300 -0.120 0.000 1.436 45 I CB -0.209 37.635 38.000 -0.261 0.000 1.338 45 I HN 0.267 nan 8.210 nan 0.000 0.512 46 P HA -0.075 nan 4.420 nan 0.000 0.270 46 P C 0.344 177.616 177.300 -0.047 0.000 1.223 46 P CA -0.043 63.045 63.100 -0.020 0.000 0.785 46 P CB 0.234 31.887 31.700 -0.078 0.000 0.923 47 Y N 0.726 121.005 120.300 -0.035 0.000 2.352 47 Y HA -0.130 4.420 4.550 0.000 0.000 0.292 47 Y C 1.762 177.652 175.900 -0.016 0.000 1.136 47 Y CA 1.422 59.508 58.100 -0.023 0.000 1.227 47 Y CB -1.081 37.373 38.460 -0.010 0.000 0.991 47 Y HN 0.344 nan 8.280 nan 0.000 0.545 48 E N 1.275 120.940 120.200 -0.892 0.000 2.427 48 E HA -0.093 4.257 4.350 0.000 0.000 0.196 48 E C 0.698 177.143 176.600 -0.259 0.000 1.028 48 E CA 0.642 56.684 56.400 -0.596 0.000 0.864 48 E CB -0.231 29.032 29.700 -0.728 0.000 0.813 48 E HN 0.480 nan 8.360 nan 0.000 0.514 49 K N 0.932 121.205 120.400 -0.211 0.000 2.397 49 K HA 0.305 4.625 4.320 0.000 0.000 0.202 49 K C 0.372 176.926 176.600 -0.078 0.000 1.022 49 K CA -0.192 56.022 56.287 -0.121 0.000 1.141 49 K CB 0.713 33.132 32.500 -0.135 0.000 0.857 49 K HN 0.175 nan 8.250 nan 0.000 0.514 50 L N 2.533 123.731 121.223 -0.041 0.000 2.290 50 L HA 0.141 4.481 4.340 0.000 0.000 0.284 50 L C 0.580 177.569 176.870 0.198 0.000 1.078 50 L CA -0.074 54.808 54.840 0.070 0.000 0.815 50 L CB 0.878 42.974 42.059 0.062 0.000 1.162 50 L HN 0.092 nan 8.230 nan 0.000 0.435 51 T N -1.519 113.288 114.554 0.421 0.000 2.950 51 T HA 0.285 4.635 4.350 0.000 0.000 0.288 51 T C 0.817 175.566 174.700 0.081 0.000 1.035 51 T CA -0.896 61.292 62.100 0.147 0.000 1.028 51 T CB 1.854 70.725 68.868 0.005 0.000 1.109 51 T HN 0.435 nan 8.240 nan 0.000 0.514 52 E N 0.966 121.174 120.200 0.014 0.000 2.187 52 E HA -0.110 4.240 4.350 0.000 0.000 0.199 52 E C 1.834 178.411 176.600 -0.038 0.000 1.004 52 E CA 1.650 58.045 56.400 -0.008 0.000 0.813 52 E CB -0.531 29.154 29.700 -0.025 0.000 0.736 52 E HN 0.630 nan 8.360 nan 0.000 0.468 53 S N -0.559 115.072 115.700 -0.115 0.000 2.701 53 S HA 0.041 4.511 4.470 0.000 0.000 0.220 53 S C 0.801 175.271 174.600 -0.216 0.000 0.954 53 S CA 0.124 58.226 58.200 -0.164 0.000 0.936 53 S CB -0.220 62.862 63.200 -0.197 0.000 0.777 53 S HN 0.396 nan 8.310 nan 0.000 0.518 54 H N 0.361 119.432 119.070 0.002 0.000 2.516 54 H HA 0.253 4.809 4.556 -0.000 0.000 0.284 54 H C 0.406 175.737 175.328 0.006 0.000 0.999 54 H CA -0.169 55.882 56.048 0.005 0.000 1.303 54 H CB 0.334 30.098 29.762 0.004 0.000 1.452 54 H HN 0.261 nan 8.280 nan 0.000 0.530 55 I N 2.703 123.341 120.570 0.114 0.000 2.668 55 I HA -0.053 4.117 4.170 0.000 0.000 0.285 55 I C 0.039 176.190 176.117 0.056 0.000 1.168 55 I CA 0.314 61.652 61.300 0.063 0.000 1.424 55 I CB 0.157 38.175 38.000 0.030 0.000 1.377 55 I HN -0.089 nan 8.210 nan 0.000 0.560 56 V N 7.684 127.626 119.914 0.048 0.000 2.398 56 V HA 0.254 4.374 4.120 0.000 0.000 0.286 56 V C -0.073 176.065 176.094 0.073 0.000 1.026 56 V CA -0.731 61.603 62.300 0.056 0.000 0.868 56 V CB 1.376 33.198 31.823 -0.002 0.000 0.982 56 V HN 0.503 nan 8.190 nan 0.000 0.443 57 F N 6.489 126.437 119.950 -0.002 0.000 2.427 57 F HA 0.615 5.142 4.527 -0.000 0.000 0.352 57 F C -0.146 175.653 175.800 -0.002 0.000 1.100 57 F CA -0.532 57.482 58.000 0.023 0.000 1.191 57 F CB 0.483 39.526 39.000 0.071 0.000 1.128 57 F HN 0.328 nan 8.300 nan 0.000 0.533 58 I N 6.267 126.230 120.570 -1.010 0.000 2.406 58 I HA 0.186 4.356 4.170 0.000 0.000 0.290 58 I C -0.705 174.698 176.117 -1.191 0.000 0.999 58 I CA -0.998 59.793 61.300 -0.849 0.000 1.124 58 I CB 1.557 39.226 38.000 -0.552 0.000 1.289 58 I HN 0.606 nan 8.210 nan 0.000 0.441 59 D N 4.475 124.397 120.400 -0.796 0.000 2.447 59 D HA 0.123 4.763 4.640 0.000 0.000 0.265 59 D C 1.337 177.544 176.300 -0.154 0.000 1.250 59 D CA -0.504 53.270 54.000 -0.377 0.000 1.046 59 D CB 0.671 41.492 40.800 0.036 0.000 1.095 59 D HN 0.578 nan 8.370 nan 0.000 0.555 60 G N -1.117 107.680 108.800 -0.004 0.000 2.598 60 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 60 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 60 G C 1.034 175.962 174.900 0.047 0.000 1.131 60 G CA 0.022 45.143 45.100 0.035 0.000 0.785 60 G HN 0.413 nan 8.290 nan 0.000 0.539 61 N N 0.308 119.023 118.700 0.025 0.000 2.353 61 N HA 0.092 4.832 4.740 0.000 0.000 0.185 61 N C 1.756 177.293 175.510 0.045 0.000 1.098 61 N CA 0.912 53.983 53.050 0.036 0.000 0.872 61 N CB 0.454 38.953 38.487 0.021 0.000 0.970 61 N HN 0.382 nan 8.380 nan 0.000 0.467 62 G N 0.896 109.703 108.800 0.011 0.000 2.176 62 G HA2 -0.257 3.703 3.960 0.000 0.000 0.232 62 G HA3 -0.257 3.703 3.960 0.000 0.000 0.232 62 G C 0.095 174.899 174.900 -0.160 0.000 0.986 62 G CA 0.132 45.234 45.100 0.004 0.000 0.643 62 G HN 0.441 nan 8.290 nan 0.000 0.522 63 K N 0.823 121.134 120.400 -0.149 0.000 2.172 63 K HA 0.558 4.878 4.320 0.000 0.000 0.276 63 K C 0.324 176.778 176.600 -0.242 0.000 1.013 63 K CA -0.368 55.815 56.287 -0.174 0.000 0.913 63 K CB 0.445 32.874 32.500 -0.118 0.000 1.055 63 K HN 0.616 nan 8.250 nan 0.000 0.461 64 H N 0.278 119.186 119.070 -0.271 0.000 2.567 64 H HA 0.296 4.852 4.556 0.000 0.000 0.345 64 H C -0.742 174.518 175.328 -0.113 0.000 1.169 64 H CA -0.982 54.901 56.048 -0.274 0.000 1.227 64 H CB 0.764 30.306 29.762 -0.368 0.000 1.607 64 H HN 0.545 nan 8.280 nan 0.000 0.534 65 E N 0.613 120.830 120.200 0.029 0.000 2.485 65 E HA -0.113 4.237 4.350 0.000 0.000 0.266 65 E C -0.025 176.559 176.600 -0.027 0.000 1.090 65 E CA 0.024 56.447 56.400 0.038 0.000 0.987 65 E CB 0.558 30.326 29.700 0.113 0.000 0.974 65 E HN 0.614 nan 8.360 nan 0.000 0.455 66 E N 0.971 121.150 120.200 -0.034 0.000 2.324 66 E HA 0.057 4.408 4.350 0.000 0.000 0.271 66 E C 0.301 176.912 176.600 0.018 0.000 1.028 66 E CA 0.537 56.912 56.400 -0.041 0.000 0.890 66 E CB 0.513 30.190 29.700 -0.038 0.000 1.004 66 E HN 0.739 nan 8.360 nan 0.000 0.431 67 G N 4.678 113.503 108.800 0.041 0.000 2.225 67 G HA2 -0.241 3.719 3.960 0.000 0.000 0.264 67 G HA3 -0.241 3.719 3.960 0.000 0.000 0.264 67 G C -0.228 174.723 174.900 0.085 0.000 1.060 67 G CA 0.468 45.604 45.100 0.061 0.000 0.833 67 G HN 0.470 nan 8.290 nan 0.000 0.498 68 K N -0.525 119.956 120.400 0.136 0.000 2.543 68 K HA 0.461 4.781 4.320 0.000 0.000 0.255 68 K C -0.899 175.734 176.600 0.056 0.000 0.934 68 K CA -1.017 55.333 56.287 0.106 0.000 0.810 68 K CB 1.871 34.435 32.500 0.107 0.000 1.315 68 K HN 0.016 nan 8.250 nan 0.000 0.433 69 L N 4.564 125.766 121.223 -0.036 0.000 2.280 69 L HA 0.425 4.765 4.340 0.000 0.000 0.287 69 L C -1.998 174.764 176.870 -0.179 0.000 1.023 69 L CA -2.100 52.635 54.840 -0.175 0.000 0.819 69 L CB 0.751 42.762 42.059 -0.079 0.000 1.212 69 L HN 0.393 nan 8.230 nan 0.000 0.420 70 P HA 0.049 nan 4.420 nan 0.000 0.274 70 P C 0.095 177.369 177.300 -0.043 0.000 1.260 70 P CA -0.384 62.594 63.100 -0.203 0.000 0.793 70 P CB 0.715 32.163 31.700 -0.419 0.000 1.048 71 S N 0.015 115.734 115.700 0.032 0.000 2.559 71 S HA -0.028 4.442 4.470 0.000 0.000 0.282 71 S C 1.606 176.320 174.600 0.190 0.000 1.336 71 S CA 0.356 58.614 58.200 0.096 0.000 1.037 71 S CB -0.344 62.915 63.200 0.098 0.000 0.853 71 S HN 0.506 nan 8.310 nan 0.000 0.523 72 S N 2.259 118.051 115.700 0.154 0.000 2.453 72 S HA 0.015 4.485 4.470 0.000 0.000 0.231 72 S C 0.893 175.521 174.600 0.047 0.000 1.005 72 S CA 0.679 58.977 58.200 0.163 0.000 0.949 72 S CB -0.380 62.960 63.200 0.233 0.000 0.774 72 S HN 0.847 nan 8.310 nan 0.000 0.510 73 E N 1.098 121.291 120.200 -0.011 0.000 2.394 73 E HA 0.056 4.406 4.350 0.000 0.000 0.191 73 E C 1.165 177.470 176.600 -0.491 0.000 1.044 73 E CA -0.176 55.991 56.400 -0.389 0.000 0.939 73 E CB -0.154 29.321 29.700 -0.374 0.000 1.089 73 E HN 0.885 nan 8.360 nan 0.000 0.456 74 W N 0.796 121.983 121.300 -0.189 0.000 2.402 74 W HA -0.057 4.603 4.660 -0.000 0.000 0.286 74 W C 1.364 177.865 176.519 -0.031 0.000 1.221 74 W CA 0.130 57.444 57.345 -0.052 0.000 1.257 74 W CB -0.581 28.825 29.460 -0.090 0.000 1.120 74 W HN 0.003 nan 8.180 nan 0.000 0.551 75 R N 0.924 120.712 120.500 -1.186 0.000 2.139 75 R HA -0.210 4.130 4.340 0.000 0.000 0.243 75 R C 2.234 178.343 176.300 -0.319 0.000 1.145 75 R CA 2.462 57.929 56.100 -1.055 0.000 0.976 75 R CB -0.700 29.005 30.300 -0.993 0.000 0.866 75 R HN 0.384 nan 8.270 nan 0.000 0.449 76 F N -2.119 117.671 119.950 -0.266 0.000 2.754 76 F HA 0.138 4.665 4.527 0.000 0.000 0.297 76 F C 1.408 177.065 175.800 -0.239 0.000 1.122 76 F CA 0.280 58.133 58.000 -0.245 0.000 1.400 76 F CB -0.789 38.031 39.000 -0.299 0.000 1.117 76 F HN -0.025 nan 8.300 nan 0.000 0.587 77 H N -0.171 119.047 119.070 0.247 0.000 2.403 77 H HA -0.012 4.544 4.556 0.000 0.000 0.298 77 H C 1.992 177.310 175.328 -0.018 0.000 1.059 77 H CA 1.721 57.826 56.048 0.095 0.000 1.363 77 H CB -0.082 29.776 29.762 0.159 0.000 1.410 77 H HN 0.361 nan 8.280 nan 0.000 0.528 78 M N 0.800 120.575 119.600 0.291 0.000 2.159 78 M HA -0.090 4.390 4.480 0.000 0.000 0.263 78 M C 2.562 178.947 176.300 0.141 0.000 1.063 78 M CA 1.364 56.840 55.300 0.294 0.000 1.110 78 M CB -0.009 32.804 32.600 0.355 0.000 1.374 78 M HN 0.238 nan 8.290 nan 0.000 0.411 79 A N 0.061 122.916 122.820 0.058 0.000 1.883 79 A HA -0.114 4.206 4.320 0.000 0.000 0.217 79 A C 2.301 179.871 177.584 -0.024 0.000 1.186 79 A CA 2.040 54.084 52.037 0.011 0.000 0.624 79 A CB -1.359 17.630 19.000 -0.018 0.000 0.822 79 A HN 0.612 nan 8.150 nan 0.000 0.444 80 A N -1.428 121.327 122.820 -0.107 0.000 1.933 80 A HA -0.078 4.242 4.320 0.000 0.000 0.218 80 A C 2.050 179.550 177.584 -0.141 0.000 1.175 80 A CA 1.638 53.573 52.037 -0.169 0.000 0.628 80 A CB -0.810 18.023 19.000 -0.277 0.000 0.814 80 A HN 0.592 nan 8.150 nan 0.000 0.444 81 Y N 0.203 120.565 120.300 0.103 0.000 2.293 81 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 81 Y C 2.586 178.531 175.900 0.075 0.000 1.137 81 Y CA 1.537 59.696 58.100 0.098 0.000 1.202 81 Y CB -0.499 38.031 38.460 0.118 0.000 0.990 81 Y HN 0.469 nan 8.280 nan 0.000 0.537 82 Q N -1.449 118.460 119.800 0.182 0.000 2.354 82 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 82 Q C 2.412 178.459 176.000 0.078 0.000 0.933 82 Q CA 1.011 56.889 55.803 0.125 0.000 0.901 82 Q CB -0.044 28.757 28.738 0.106 0.000 1.007 82 Q HN 0.339 nan 8.270 nan 0.000 0.495 83 S N 0.675 116.405 115.700 0.051 0.000 2.377 83 S HA 0.010 4.480 4.470 0.000 0.000 0.223 83 S C 0.712 175.335 174.600 0.038 0.000 1.030 83 S CA 0.321 58.538 58.200 0.028 0.000 0.970 83 S CB 0.247 63.446 63.200 -0.002 0.000 0.830 83 S HN 0.152 nan 8.310 nan 0.000 0.473 84 R N 1.163 121.694 120.500 0.052 0.000 2.312 84 R HA 0.328 4.668 4.340 0.000 0.000 0.310 84 R C -2.409 173.958 176.300 0.111 0.000 1.064 84 R CA -1.922 54.218 56.100 0.067 0.000 0.983 84 R CB 1.411 31.742 30.300 0.050 0.000 1.139 84 R HN 0.254 nan 8.270 nan 0.000 0.536 85 P HA -0.201 nan 4.420 nan 0.000 0.217 85 P C 0.705 178.067 177.300 0.103 0.000 1.150 85 P CA 1.161 64.321 63.100 0.101 0.000 0.832 85 P CB 0.225 31.967 31.700 0.071 0.000 0.787 86 D N -0.485 119.969 120.400 0.090 0.000 2.348 86 D HA -0.026 4.614 4.640 0.000 0.000 0.216 86 D C 0.590 176.960 176.300 0.117 0.000 0.970 86 D CA 0.122 54.175 54.000 0.087 0.000 0.889 86 D CB -0.590 40.251 40.800 0.069 0.000 0.912 86 D HN 0.023 nan 8.370 nan 0.000 0.524 87 A N 0.705 123.619 122.820 0.156 0.000 2.454 87 A HA 0.195 4.515 4.320 0.000 0.000 0.260 87 A C 0.670 178.433 177.584 0.299 0.000 1.106 87 A CA -0.407 51.757 52.037 0.210 0.000 0.780 87 A CB 0.250 19.363 19.000 0.187 0.000 1.044 87 A HN 0.138 nan 8.150 nan 0.000 0.498 88 N N 0.514 119.369 118.700 0.258 0.000 2.193 88 N HA 0.277 5.017 4.740 0.000 0.000 0.210 88 N C -0.053 175.618 175.510 0.269 0.000 1.215 88 N CA 0.846 54.021 53.050 0.207 0.000 0.901 88 N CB 0.871 39.426 38.487 0.113 0.000 1.060 88 N HN 0.767 nan 8.380 nan 0.000 0.508 89 A N 0.393 123.403 122.820 0.316 0.000 2.475 89 A HA 0.755 5.076 4.320 0.000 0.000 0.301 89 A C -1.095 176.675 177.584 0.310 0.000 1.059 89 A CA -0.465 51.762 52.037 0.316 0.000 0.710 89 A CB 1.832 20.953 19.000 0.202 0.000 1.288 89 A HN -0.136 nan 8.150 nan 0.000 0.408 90 V N 1.313 121.421 119.914 0.323 0.000 2.709 90 V HA 0.590 4.710 4.120 0.000 0.000 0.308 90 V C -0.791 175.470 176.094 0.280 0.000 1.062 90 V CA -0.517 61.922 62.300 0.232 0.000 0.901 90 V CB 1.872 33.791 31.823 0.159 0.000 1.003 90 V HN 0.758 nan 8.190 nan 0.000 0.425 91 V N 3.771 123.805 119.914 0.200 0.000 2.540 91 V HA 0.592 4.712 4.120 0.000 0.000 0.302 91 V C -0.924 175.301 176.094 0.218 0.000 1.035 91 V CA -0.548 61.878 62.300 0.209 0.000 0.873 91 V CB 1.962 33.863 31.823 0.130 0.000 0.992 91 V HN 1.045 nan 8.190 nan 0.000 0.428 92 H N 4.506 123.678 119.070 0.170 0.000 2.768 92 H HA 0.821 5.377 4.556 0.000 0.000 0.371 92 H C -0.762 174.660 175.328 0.156 0.000 1.151 92 H CA -0.530 55.603 56.048 0.142 0.000 1.165 92 H CB 1.912 31.816 29.762 0.237 0.000 1.722 92 H HN 0.811 nan 8.280 nan 0.000 0.543 93 N N 0.671 118.996 118.700 -0.625 0.000 3.127 93 N HA 0.107 4.847 4.740 0.000 0.000 0.239 93 N C -1.538 173.879 175.510 -0.155 0.000 1.407 93 N CA -0.820 52.013 53.050 -0.360 0.000 0.891 93 N CB 0.657 39.060 38.487 -0.141 0.000 1.447 93 N HN 0.791 nan 8.380 nan 0.000 0.507 94 H N -0.415 118.537 119.070 -0.198 0.000 2.550 94 H HA 0.517 5.073 4.556 0.000 0.000 0.304 94 H C 0.127 175.405 175.328 -0.083 0.000 1.086 94 H CA -0.605 55.389 56.048 -0.090 0.000 1.089 94 H CB 0.311 30.053 29.762 -0.033 0.000 1.528 94 H HN 0.740 nan 8.280 nan 0.000 0.539 95 A N 1.151 123.976 122.820 0.009 0.000 2.608 95 A HA -0.093 4.227 4.320 0.000 0.000 0.239 95 A C 1.687 179.242 177.584 -0.049 0.000 1.018 95 A CA 0.411 52.433 52.037 -0.025 0.000 0.766 95 A CB 0.152 19.137 19.000 -0.025 0.000 0.928 95 A HN 0.423 nan 8.150 nan 0.000 0.512 96 V N 3.301 123.142 119.914 -0.122 0.000 2.270 96 V HA -0.238 3.882 4.120 0.000 0.000 0.245 96 V C 2.075 178.019 176.094 -0.250 0.000 1.043 96 V CA 2.964 65.136 62.300 -0.214 0.000 1.014 96 V CB -1.052 30.601 31.823 -0.285 0.000 0.645 96 V HN 1.067 nan 8.190 nan 0.000 0.447 97 H N -1.284 117.765 119.070 -0.036 0.000 2.387 97 H HA -0.155 4.401 4.556 0.000 0.000 0.299 97 H C 2.457 177.765 175.328 -0.033 0.000 1.090 97 H CA 1.941 57.966 56.048 -0.039 0.000 1.332 97 H CB -0.904 28.829 29.762 -0.049 0.000 1.386 97 H HN 0.476 nan 8.280 nan 0.000 0.516 98 C N 0.355 119.688 119.300 0.054 0.000 2.398 98 C HA -0.193 4.267 4.460 0.000 0.000 0.276 98 C C 2.787 177.776 174.990 -0.002 0.000 1.222 98 C CA 1.920 60.946 59.018 0.013 0.000 1.746 98 C CB -0.825 26.906 27.740 -0.015 0.000 2.039 98 C HN 0.665 nan 8.230 nan 0.000 0.470 99 T N 0.515 115.059 114.554 -0.017 0.000 2.904 99 T HA -0.023 4.327 4.350 0.000 0.000 0.267 99 T C 2.008 176.690 174.700 -0.030 0.000 1.059 99 T CA 1.260 63.347 62.100 -0.022 0.000 1.137 99 T CB -0.295 68.559 68.868 -0.023 0.000 0.879 99 T HN 0.639 nan 8.240 nan 0.000 0.467 100 A N 1.149 123.951 122.820 -0.030 0.000 1.898 100 A HA -0.013 4.307 4.320 0.000 0.000 0.216 100 A C 2.536 180.100 177.584 -0.033 0.000 1.181 100 A CA 1.137 53.154 52.037 -0.032 0.000 0.620 100 A CB -0.931 18.053 19.000 -0.027 0.000 0.819 100 A HN 0.352 nan 8.150 nan 0.000 0.442 101 V N 0.828 120.738 119.914 -0.007 0.000 2.407 101 V HA -0.215 3.905 4.120 0.000 0.000 0.248 101 V C 2.923 179.005 176.094 -0.019 0.000 1.055 101 V CA 2.284 64.591 62.300 0.012 0.000 1.049 101 V CB -0.829 31.043 31.823 0.081 0.000 0.662 101 V HN 0.806 nan 8.190 nan 0.000 0.455 102 S N -0.486 115.191 115.700 -0.039 0.000 2.481 102 S HA -0.019 4.451 4.470 0.000 0.000 0.231 102 S C 1.847 176.344 174.600 -0.171 0.000 0.996 102 S CA 1.035 59.189 58.200 -0.075 0.000 0.942 102 S CB -0.482 62.692 63.200 -0.045 0.000 0.768 102 S HN 0.554 nan 8.310 nan 0.000 0.520 103 I N 0.813 121.281 120.570 -0.169 0.000 2.500 103 I HA 0.049 4.219 4.170 0.000 0.000 0.252 103 I C 2.028 178.006 176.117 -0.231 0.000 1.142 103 I CA 0.718 61.850 61.300 -0.280 0.000 1.451 103 I CB -0.115 37.829 38.000 -0.094 0.000 1.093 103 I HN 0.295 nan 8.210 nan 0.000 0.430 104 L N 0.364 121.511 121.223 -0.127 0.000 2.465 104 L HA -0.063 4.277 4.340 0.000 0.000 0.224 104 L C 0.666 177.485 176.870 -0.085 0.000 1.145 104 L CA 0.331 55.118 54.840 -0.087 0.000 0.834 104 L CB -0.509 41.512 42.059 -0.064 0.000 0.944 104 L HN 0.417 nan 8.230 nan 0.000 0.451 105 N N 1.240 119.871 118.700 -0.115 0.000 2.740 105 N HA -0.209 4.531 4.740 0.000 0.000 0.248 105 N C -0.280 175.207 175.510 -0.039 0.000 1.062 105 N CA 0.601 53.596 53.050 -0.093 0.000 0.704 105 N CB -0.545 37.885 38.487 -0.095 0.000 0.968 105 N HN 0.350 nan 8.380 nan 0.000 0.547 106 R N -0.354 120.142 120.500 -0.007 0.000 2.778 106 R HA 0.584 4.924 4.340 0.000 0.000 0.277 106 R C -0.145 176.176 176.300 0.034 0.000 0.977 106 R CA -0.757 55.366 56.100 0.038 0.000 0.950 106 R CB 1.475 31.842 30.300 0.111 0.000 1.165 106 R HN 0.083 nan 8.270 nan 0.000 0.474 107 S N 1.093 116.799 115.700 0.011 0.000 2.601 107 S HA 0.371 4.841 4.470 0.000 0.000 0.271 107 S C 0.148 174.698 174.600 -0.084 0.000 1.305 107 S CA -0.508 57.671 58.200 -0.035 0.000 1.022 107 S CB 0.473 63.643 63.200 -0.050 0.000 0.940 107 S HN 0.307 nan 8.310 nan 0.000 0.525 108 I N 5.285 125.758 120.570 -0.161 0.000 2.304 108 I HA 0.297 4.467 4.170 0.000 0.000 0.291 108 I C -1.890 174.016 176.117 -0.351 0.000 1.018 108 I CA -2.073 58.991 61.300 -0.393 0.000 1.260 108 I CB 1.223 39.070 38.000 -0.255 0.000 1.390 108 I HN 0.410 nan 8.210 nan 0.000 0.475 109 P HA 0.183 nan 4.420 nan 0.000 0.293 109 P C -0.544 176.638 177.300 -0.197 0.000 1.304 109 P CA -0.672 62.278 63.100 -0.251 0.000 0.767 109 P CB 0.801 32.375 31.700 -0.211 0.000 1.247 110 A N 0.984 123.739 122.820 -0.108 0.000 3.026 110 A HA 0.183 4.503 4.320 0.000 0.000 0.272 110 A C 1.411 178.971 177.584 -0.041 0.000 1.782 110 A CA -0.400 51.600 52.037 -0.062 0.000 1.451 110 A CB -1.882 17.097 19.000 -0.035 0.000 1.081 110 A HN 0.543 nan 8.150 nan 0.000 0.611 111 I N -2.056 118.482 120.570 -0.053 0.000 3.059 111 I HA 0.154 4.325 4.170 0.000 0.000 0.270 111 I C 0.699 176.864 176.117 0.080 0.000 1.238 111 I CA 0.526 61.827 61.300 0.001 0.000 1.478 111 I CB -0.085 37.912 38.000 -0.004 0.000 1.097 111 I HN 0.569 nan 8.210 nan 0.000 0.455 112 H N 0.564 119.609 119.070 -0.041 0.000 3.046 112 H HA 0.130 4.686 4.556 0.000 0.000 0.363 112 H C -0.516 174.790 175.328 -0.036 0.000 1.203 112 H CA -0.748 55.282 56.048 -0.030 0.000 1.169 112 H CB 1.525 31.239 29.762 -0.080 0.000 1.851 112 H HN 0.144 nan 8.280 nan 0.000 0.546 113 Y N 2.249 122.393 120.300 -0.260 0.000 2.616 113 Y HA 0.046 4.596 4.550 0.000 0.000 0.296 113 Y C 1.254 177.232 175.900 0.130 0.000 1.154 113 Y CA 0.381 58.425 58.100 -0.093 0.000 1.325 113 Y CB -0.116 38.223 38.460 -0.203 0.000 1.007 113 Y HN 0.274 nan 8.280 nan 0.000 0.542 114 M N 0.277 119.801 119.600 -0.128 0.000 2.659 114 M HA 0.032 4.512 4.480 0.000 0.000 0.243 114 M C 1.691 178.058 176.300 0.111 0.000 1.111 114 M CA 0.093 55.417 55.300 0.041 0.000 1.070 114 M CB -0.889 31.672 32.600 -0.065 0.000 1.525 114 M HN 0.554 nan 8.290 nan 0.000 0.517 115 I N 0.971 121.585 120.570 0.074 0.000 2.454 115 I HA -0.201 3.969 4.170 0.000 0.000 0.254 115 I C 2.206 178.384 176.117 0.103 0.000 1.156 115 I CA 1.194 62.517 61.300 0.038 0.000 1.433 115 I CB -0.285 37.718 38.000 0.005 0.000 1.082 115 I HN 0.250 nan 8.210 nan 0.000 0.432 116 A N 0.523 123.457 122.820 0.190 0.000 1.986 116 A HA -0.195 4.126 4.320 0.000 0.000 0.220 116 A C 2.514 180.321 177.584 0.371 0.000 1.171 116 A CA 1.748 53.948 52.037 0.271 0.000 0.640 116 A CB -1.259 17.860 19.000 0.199 0.000 0.811 116 A HN 0.538 nan 8.150 nan 0.000 0.451 117 A N -0.468 122.580 122.820 0.381 0.000 2.032 117 A HA 0.114 4.434 4.320 0.000 0.000 0.221 117 A C 2.160 179.847 177.584 0.172 0.000 1.165 117 A CA 1.947 54.143 52.037 0.265 0.000 0.645 117 A CB -0.665 18.477 19.000 0.237 0.000 0.807 117 A HN 1.197 nan 8.150 nan 0.000 0.453 118 A N -2.418 120.465 122.820 0.105 0.000 2.307 118 A HA 0.456 4.776 4.320 0.000 0.000 0.218 118 A C 1.640 179.264 177.584 0.066 0.000 1.228 118 A CA 1.063 53.135 52.037 0.059 0.000 0.857 118 A CB -0.634 18.368 19.000 0.003 0.000 0.897 118 A HN 1.805 nan 8.150 nan 0.000 0.495 119 G N -2.861 106.000 108.800 0.101 0.000 2.218 119 G HA2 0.174 4.134 3.960 0.000 0.000 0.216 119 G HA3 0.174 4.134 3.960 0.000 0.000 0.216 119 G C 0.720 175.662 174.900 0.070 0.000 0.994 119 G CA 0.208 45.361 45.100 0.088 0.000 0.637 119 G HN 1.731 nan 8.290 nan 0.000 0.505 120 G N -0.132 108.702 108.800 0.056 0.000 2.677 120 G HA2 0.543 4.503 3.960 0.000 0.000 0.283 120 G HA3 0.543 4.503 3.960 0.000 0.000 0.283 120 G C 0.158 175.070 174.900 0.019 0.000 1.221 120 G CA 0.636 45.756 45.100 0.033 0.000 0.851 120 G HN 0.899 nan 8.290 nan 0.000 0.504 121 N N -0.362 118.337 118.700 -0.001 0.000 2.314 121 N HA 0.232 4.972 4.740 0.000 0.000 0.200 121 N C 0.236 175.723 175.510 -0.038 0.000 1.135 121 N CA 0.603 53.644 53.050 -0.016 0.000 0.835 121 N CB 0.275 38.751 38.487 -0.019 0.000 0.989 121 N HN 0.947 nan 8.380 nan 0.000 0.478 122 S N -0.980 114.696 115.700 -0.040 0.000 2.615 122 S HA 0.476 4.946 4.470 0.000 0.000 0.268 122 S C -1.592 172.973 174.600 -0.059 0.000 1.146 122 S CA -1.082 57.078 58.200 -0.066 0.000 0.818 122 S CB 0.811 63.971 63.200 -0.066 0.000 1.111 122 S HN -0.047 nan 8.310 nan 0.000 0.465 123 I N 2.658 123.181 120.570 -0.079 0.000 2.390 123 I HA 0.469 4.639 4.170 0.000 0.000 0.283 123 I C -2.344 173.730 176.117 -0.072 0.000 1.016 123 I CA -2.173 59.083 61.300 -0.074 0.000 1.151 123 I CB 0.974 38.922 38.000 -0.085 0.000 1.293 123 I HN 0.529 nan 8.210 nan 0.000 0.458 124 P HA 0.122 nan 4.420 nan 0.000 0.276 124 P C -0.579 176.681 177.300 -0.067 0.000 1.252 124 P CA -0.366 62.698 63.100 -0.061 0.000 0.802 124 P CB 1.817 33.483 31.700 -0.057 0.000 1.035 125 C N 1.906 121.167 119.300 -0.064 0.000 2.293 125 C HA 0.709 5.169 4.460 0.000 0.000 0.323 125 C C 0.430 175.366 174.990 -0.091 0.000 1.240 125 C CA -0.262 58.712 59.018 -0.072 0.000 1.497 125 C CB -0.871 26.834 27.740 -0.058 0.000 2.171 125 C HN 0.664 nan 8.230 nan 0.000 0.465 126 A N 8.746 131.500 122.820 -0.111 0.000 2.388 126 A HA 0.693 5.013 4.320 0.000 0.000 0.257 126 A C -2.196 175.273 177.584 -0.192 0.000 1.095 126 A CA -0.900 51.045 52.037 -0.153 0.000 0.791 126 A CB 0.105 19.024 19.000 -0.135 0.000 1.029 126 A HN 0.797 nan 8.150 nan 0.000 0.489 127 P HA -0.026 nan 4.420 nan 0.000 0.269 127 P C -0.577 176.627 177.300 -0.160 0.000 1.217 127 P CA 0.183 63.128 63.100 -0.258 0.000 0.783 127 P CB 0.240 31.736 31.700 -0.340 0.000 0.898 128 Y N 1.187 121.465 120.300 -0.036 0.000 2.480 128 Y HA 0.320 4.870 4.550 -0.000 0.000 0.338 128 Y C -0.088 175.903 175.900 0.152 0.000 1.220 128 Y CA 0.596 58.756 58.100 0.099 0.000 1.430 128 Y CB 0.209 38.776 38.460 0.180 0.000 1.311 128 Y HN 0.625 nan 8.280 nan 0.000 0.575 129 A N 3.711 126.087 122.820 -0.740 0.000 2.555 129 A HA 0.394 4.714 4.320 0.000 0.000 0.297 129 A C -0.573 176.649 177.584 -0.605 0.000 1.060 129 A CA -0.733 51.076 52.037 -0.380 0.000 0.710 129 A CB 0.503 19.494 19.000 -0.015 0.000 1.282 129 A HN 0.653 nan 8.150 nan 0.000 0.399 130 T N 2.847 117.234 114.554 -0.279 0.000 2.923 130 T HA 0.324 4.674 4.350 0.000 0.000 0.304 130 T C 0.479 175.170 174.700 -0.015 0.000 1.044 130 T CA 1.090 63.148 62.100 -0.070 0.000 1.141 130 T CB -0.670 68.196 68.868 -0.003 0.000 1.023 130 T HN 1.108 nan 8.240 nan 0.000 0.533 131 F N 0.882 120.821 119.950 -0.018 0.000 2.602 131 F HA 0.415 4.942 4.527 0.000 0.000 0.367 131 F C 1.233 177.001 175.800 -0.053 0.000 1.126 131 F CA -0.760 57.264 58.000 0.039 0.000 1.321 131 F CB -0.561 38.502 39.000 0.104 0.000 1.094 131 F HN 0.768 nan 8.300 nan 0.000 0.594 132 G N 1.534 110.214 108.800 -0.200 0.000 2.162 132 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 132 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 132 G C 0.172 174.854 174.900 -0.363 0.000 0.976 132 G CA 0.389 45.256 45.100 -0.389 0.000 0.655 132 G HN 1.397 nan 8.290 nan 0.000 0.533 133 T N -3.211 111.181 114.554 -0.270 0.000 2.934 133 T HA 0.700 5.050 4.350 0.000 0.000 0.283 133 T C 1.111 175.692 174.700 -0.199 0.000 1.005 133 T CA -0.110 61.856 62.100 -0.222 0.000 1.041 133 T CB 2.111 70.873 68.868 -0.177 0.000 1.042 133 T HN 0.068 nan 8.240 nan 0.000 0.505 134 R N 0.313 120.707 120.500 -0.176 0.000 2.115 134 R HA -0.019 4.321 4.340 0.000 0.000 0.230 134 R C 2.283 178.483 176.300 -0.167 0.000 1.111 134 R CA 1.632 57.636 56.100 -0.159 0.000 0.976 134 R CB -0.564 29.663 30.300 -0.123 0.000 0.870 134 R HN 0.923 nan 8.270 nan 0.000 0.445 135 E N -0.240 119.853 120.200 -0.179 0.000 2.268 135 E HA -0.157 4.193 4.350 0.000 0.000 0.195 135 E C 1.639 178.032 176.600 -0.344 0.000 0.995 135 E CA 0.570 56.813 56.400 -0.262 0.000 0.836 135 E CB 0.012 29.589 29.700 -0.204 0.000 0.763 135 E HN 0.348 nan 8.360 nan 0.000 0.491 136 L N 0.288 121.402 121.223 -0.183 0.000 2.072 136 L HA -0.112 4.228 4.340 0.000 0.000 0.205 136 L C 2.323 179.152 176.870 -0.068 0.000 1.079 136 L CA 1.100 55.894 54.840 -0.077 0.000 0.752 136 L CB -0.271 41.785 42.059 -0.005 0.000 0.906 136 L HN 0.159 nan 8.230 nan 0.000 0.436 137 S N -0.017 115.629 115.700 -0.089 0.000 2.383 137 S HA -0.225 4.245 4.470 0.000 0.000 0.229 137 S C 1.632 176.172 174.600 -0.099 0.000 1.030 137 S CA 1.527 59.682 58.200 -0.075 0.000 1.002 137 S CB -0.161 62.979 63.200 -0.099 0.000 0.829 137 S HN 0.488 nan 8.310 nan 0.000 0.467 138 E N 0.087 120.187 120.200 -0.166 0.000 2.106 138 E HA -0.143 4.207 4.350 0.000 0.000 0.192 138 E C 1.876 178.423 176.600 -0.089 0.000 0.984 138 E CA 1.065 57.372 56.400 -0.155 0.000 0.806 138 E CB -0.210 29.366 29.700 -0.206 0.000 0.750 138 E HN 0.679 nan 8.360 nan 0.000 0.458 139 H N -0.202 118.826 119.070 -0.069 0.000 2.321 139 H HA -0.104 4.452 4.556 0.000 0.000 0.300 139 H C 2.273 177.540 175.328 -0.102 0.000 1.087 139 H CA 1.140 57.142 56.048 -0.077 0.000 1.319 139 H CB 0.176 29.887 29.762 -0.085 0.000 1.379 139 H HN -0.030 nan 8.280 nan 0.000 0.501 140 V N 0.852 120.765 119.914 -0.001 0.000 2.343 140 V HA -0.265 3.855 4.120 0.000 0.000 0.247 140 V C 2.637 178.676 176.094 -0.091 0.000 1.051 140 V CA 1.569 63.799 62.300 -0.118 0.000 1.036 140 V CB -0.839 30.841 31.823 -0.239 0.000 0.654 140 V HN 0.546 nan 8.190 nan 0.000 0.451 141 A N 0.194 122.976 122.820 -0.063 0.000 1.908 141 A HA -0.208 4.112 4.320 0.000 0.000 0.218 141 A C 2.160 179.727 177.584 -0.028 0.000 1.181 141 A CA 2.252 54.262 52.037 -0.045 0.000 0.627 141 A CB -0.540 18.440 19.000 -0.033 0.000 0.818 141 A HN 0.569 nan 8.150 nan 0.000 0.445 142 L N -1.383 119.833 121.223 -0.012 0.000 2.313 142 L HA 0.259 4.599 4.340 0.000 0.000 0.214 142 L C 2.310 179.172 176.870 -0.013 0.000 1.119 142 L CA 1.764 56.602 54.840 -0.003 0.000 0.809 142 L CB -0.409 41.660 42.059 0.017 0.000 0.933 142 L HN 0.232 nan 8.230 nan 0.000 0.449 143 A N 0.074 122.877 122.820 -0.028 0.000 1.929 143 A HA -0.008 4.312 4.320 0.000 0.000 0.216 143 A C 2.112 179.667 177.584 -0.049 0.000 1.176 143 A CA 1.665 53.674 52.037 -0.047 0.000 0.628 143 A CB -0.733 18.222 19.000 -0.074 0.000 0.816 143 A HN 0.484 nan 8.150 nan 0.000 0.444 144 L N -0.994 120.195 121.223 -0.055 0.000 2.591 144 L HA 0.022 4.362 4.340 0.000 0.000 0.228 144 L C 2.148 179.004 176.870 -0.024 0.000 1.133 144 L CA 0.246 55.056 54.840 -0.049 0.000 0.880 144 L CB -0.295 41.721 42.059 -0.070 0.000 1.033 144 L HN 0.386 nan 8.230 nan 0.000 0.450 145 K N 1.546 121.936 120.400 -0.017 0.000 2.044 145 K HA -0.185 4.135 4.320 0.000 0.000 0.210 145 K C 0.956 177.557 176.600 0.003 0.000 1.049 145 K CA 1.938 58.223 56.287 -0.003 0.000 0.927 145 K CB 0.026 32.525 32.500 -0.001 0.000 0.713 145 K HN 0.456 nan 8.250 nan 0.000 0.443 146 N N -0.355 118.345 118.700 -0.001 0.000 2.238 146 N HA 0.082 4.822 4.740 0.000 0.000 0.235 146 N C -0.447 175.067 175.510 0.006 0.000 1.209 146 N CA -0.200 52.854 53.050 0.006 0.000 0.879 146 N CB 0.716 39.206 38.487 0.005 0.000 1.136 146 N HN -0.129 nan 8.380 nan 0.000 0.517 147 R N -0.146 120.354 120.500 -0.001 0.000 2.739 147 R HA 0.380 4.720 4.340 0.000 0.000 0.271 147 R C -0.081 176.217 176.300 -0.004 0.000 1.010 147 R CA -0.453 55.645 56.100 -0.003 0.000 0.897 147 R CB 1.437 31.725 30.300 -0.020 0.000 1.236 147 R HN -0.002 nan 8.270 nan 0.000 0.466 148 K N -0.002 120.400 120.400 0.004 0.000 2.355 148 K HA 0.432 4.752 4.320 0.000 0.000 0.198 148 K C -0.086 176.504 176.600 -0.017 0.000 1.039 148 K CA 0.278 56.569 56.287 0.008 0.000 1.075 148 K CB 1.205 33.730 32.500 0.042 0.000 0.870 148 K HN 0.534 nan 8.250 nan 0.000 0.540 149 A N 0.323 123.120 122.820 -0.038 0.000 2.486 149 A HA 0.629 4.949 4.320 0.000 0.000 0.300 149 A C -1.043 176.496 177.584 -0.076 0.000 1.048 149 A CA -0.530 51.470 52.037 -0.061 0.000 0.696 149 A CB 2.035 20.996 19.000 -0.064 0.000 1.278 149 A HN -0.071 nan 8.150 nan 0.000 0.405 150 T N 1.446 115.940 114.554 -0.099 0.000 2.982 150 T HA 0.578 4.928 4.350 0.000 0.000 0.321 150 T C -0.939 173.692 174.700 -0.115 0.000 1.229 150 T CA -0.407 61.629 62.100 -0.107 0.000 1.044 150 T CB 0.536 69.330 68.868 -0.122 0.000 1.184 150 T HN 0.606 nan 8.240 nan 0.000 0.477 151 L N 2.946 124.111 121.223 -0.097 0.000 2.439 151 L HA 0.703 5.043 4.340 0.000 0.000 0.259 151 L C -0.777 176.026 176.870 -0.111 0.000 1.129 151 L CA -1.008 53.779 54.840 -0.089 0.000 0.803 151 L CB 0.618 42.641 42.059 -0.060 0.000 1.161 151 L HN 0.388 nan 8.230 nan 0.000 0.462 152 L N 1.157 122.322 121.223 -0.097 0.000 2.406 152 L HA 0.287 4.627 4.340 0.000 0.000 0.270 152 L C -0.157 176.722 176.870 0.015 0.000 0.982 152 L CA 0.064 54.845 54.840 -0.099 0.000 0.843 152 L CB 1.606 43.520 42.059 -0.242 0.000 1.225 152 L HN 0.493 nan 8.230 nan 0.000 0.412 153 Q N 3.526 123.345 119.800 0.031 0.000 2.320 153 Q HA -0.094 4.246 4.340 0.000 0.000 0.311 153 Q C -0.084 176.057 176.000 0.235 0.000 1.083 153 Q CA 0.771 56.604 55.803 0.050 0.000 1.001 153 Q CB 0.083 28.872 28.738 0.086 0.000 1.074 153 Q HN 0.539 nan 8.270 nan 0.000 0.379 154 H N 0.828 119.976 119.070 0.129 0.000 2.861 154 H HA -0.248 4.308 4.556 0.000 0.000 0.289 154 H C -0.024 175.394 175.328 0.149 0.000 1.176 154 H CA 1.700 57.807 56.048 0.099 0.000 1.146 154 H CB -1.370 28.418 29.762 0.043 0.000 1.330 154 H HN 0.942 nan 8.280 nan 0.000 0.379 155 H N -2.235 116.875 119.070 0.066 0.000 2.039 155 H HA 0.442 4.998 4.556 0.000 0.000 0.141 155 H C 1.315 176.517 175.328 -0.210 0.000 1.103 155 H CA 0.499 56.505 56.048 -0.069 0.000 1.115 155 H CB 1.238 31.032 29.762 0.053 0.000 0.802 155 H HN 0.376 nan 8.280 nan 0.000 0.282 156 G N 1.041 109.921 108.800 0.134 0.000 2.512 156 G HA2 0.199 4.159 3.960 0.000 0.000 0.181 156 G HA3 0.199 4.159 3.960 0.000 0.000 0.181 156 G C -2.146 172.745 174.900 -0.014 0.000 1.173 156 G CA -0.134 44.992 45.100 0.045 0.000 0.988 156 G HN 0.230 nan 8.290 nan 0.000 0.485 157 L N 0.395 121.591 121.223 -0.045 0.000 2.333 157 L HA 0.835 5.175 4.340 0.000 0.000 0.263 157 L C -1.004 175.865 176.870 -0.001 0.000 1.014 157 L CA -0.976 53.830 54.840 -0.057 0.000 0.820 157 L CB 1.704 43.725 42.059 -0.064 0.000 1.352 157 L HN 0.586 nan 8.230 nan 0.000 0.421 158 I N 2.436 122.967 120.570 -0.065 0.000 2.533 158 I HA 0.565 4.735 4.170 0.000 0.000 0.290 158 I C -0.578 175.488 176.117 -0.086 0.000 1.056 158 I CA -0.583 60.658 61.300 -0.098 0.000 1.057 158 I CB 2.054 39.862 38.000 -0.321 0.000 1.240 158 I HN 0.696 nan 8.210 nan 0.000 0.423 159 A N 5.429 128.227 122.820 -0.038 0.000 2.398 159 A HA 0.795 5.115 4.320 0.000 0.000 0.301 159 A C -0.790 176.803 177.584 0.015 0.000 1.041 159 A CA -0.516 51.510 52.037 -0.018 0.000 0.711 159 A CB 1.419 20.413 19.000 -0.009 0.000 1.240 159 A HN 0.857 nan 8.150 nan 0.000 0.420 160 C N 0.686 119.999 119.300 0.021 0.000 2.707 160 C HA 1.057 5.517 4.460 0.000 0.000 0.313 160 C C -0.487 174.557 174.990 0.089 0.000 1.209 160 C CA -0.633 58.416 59.018 0.051 0.000 1.635 160 C CB 1.592 29.339 27.740 0.012 0.000 2.206 160 C HN 0.957 nan 8.230 nan 0.000 0.485 161 E N -0.230 120.044 120.200 0.124 0.000 2.415 161 E HA 0.259 4.609 4.350 0.000 0.000 0.271 161 E C 0.653 177.330 176.600 0.129 0.000 1.094 161 E CA -0.253 56.222 56.400 0.125 0.000 0.881 161 E CB 1.612 31.396 29.700 0.140 0.000 1.581 161 E HN 0.982 nan 8.360 nan 0.000 0.460 162 V N -0.807 119.169 119.914 0.103 0.000 2.809 162 V HA 0.043 4.163 4.120 0.000 0.000 0.256 162 V C 0.396 176.544 176.094 0.089 0.000 1.080 162 V CA 1.749 64.102 62.300 0.089 0.000 1.102 162 V CB -0.890 30.969 31.823 0.059 0.000 0.705 162 V HN 0.551 nan 8.190 nan 0.000 0.475 163 N N -1.758 116.997 118.700 0.092 0.000 3.039 163 N HA 0.405 5.145 4.740 0.000 0.000 0.257 163 N C -0.108 175.465 175.510 0.106 0.000 1.497 163 N CA -0.552 52.552 53.050 0.090 0.000 0.861 163 N CB 0.994 39.518 38.487 0.061 0.000 1.479 163 N HN -0.041 nan 8.380 nan 0.000 0.547 164 L N -0.379 120.903 121.223 0.100 0.000 2.141 164 L HA 0.063 4.403 4.340 0.000 0.000 0.209 164 L C 2.355 179.286 176.870 0.102 0.000 1.094 164 L CA 1.289 56.192 54.840 0.106 0.000 0.763 164 L CB -0.401 41.712 42.059 0.091 0.000 0.908 164 L HN 0.744 nan 8.230 nan 0.000 0.437 165 E N 0.737 120.986 120.200 0.082 0.000 2.038 165 E HA -0.247 4.103 4.350 0.000 0.000 0.195 165 E C 1.946 178.622 176.600 0.127 0.000 1.000 165 E CA 1.384 57.831 56.400 0.079 0.000 0.803 165 E CB 0.142 29.865 29.700 0.038 0.000 0.750 165 E HN 0.445 nan 8.360 nan 0.000 0.448 166 K N -0.215 120.257 120.400 0.119 0.000 2.228 166 K HA 0.021 4.341 4.320 0.000 0.000 0.202 166 K C 2.083 178.852 176.600 0.283 0.000 1.051 166 K CA 0.673 57.081 56.287 0.202 0.000 0.960 166 K CB 0.068 32.631 32.500 0.106 0.000 0.743 166 K HN 0.088 nan 8.250 nan 0.000 0.458 167 A N 2.466 125.398 122.820 0.187 0.000 1.877 167 A HA -0.121 4.199 4.320 0.000 0.000 0.216 167 A C 2.182 179.854 177.584 0.147 0.000 1.186 167 A CA 0.937 53.071 52.037 0.161 0.000 0.620 167 A CB -0.658 18.427 19.000 0.142 0.000 0.822 167 A HN 0.210 nan 8.150 nan 0.000 0.443 168 L N -1.724 119.587 121.223 0.146 0.000 2.012 168 L HA -0.220 4.120 4.340 0.000 0.000 0.210 168 L C 2.499 179.451 176.870 0.136 0.000 1.073 168 L CA 2.418 57.329 54.840 0.117 0.000 0.748 168 L CB -0.423 41.696 42.059 0.101 0.000 0.891 168 L HN 0.806 nan 8.230 nan 0.000 0.431 169 W N 0.352 121.667 121.300 0.025 0.000 2.338 169 W HA -0.265 4.395 4.660 0.000 0.000 0.304 169 W C 2.299 178.855 176.519 0.061 0.000 1.212 169 W CA 1.576 58.941 57.345 0.034 0.000 1.264 169 W CB -0.294 29.169 29.460 0.004 0.000 1.142 169 W HN 0.075 nan 8.180 nan 0.000 0.512 170 L N 0.600 121.730 121.223 -0.156 0.000 2.027 170 L HA -0.155 4.185 4.340 0.000 0.000 0.206 170 L C 2.668 179.370 176.870 -0.279 0.000 1.074 170 L CA 1.731 56.331 54.840 -0.401 0.000 0.745 170 L CB -1.159 40.870 42.059 -0.049 0.000 0.898 170 L HN 0.163 nan 8.230 nan 0.000 0.433 171 A N -0.555 122.204 122.820 -0.102 0.000 1.859 171 A HA -0.375 3.945 4.320 0.000 0.000 0.217 171 A C 2.039 179.562 177.584 -0.102 0.000 1.198 171 A CA 2.291 54.286 52.037 -0.070 0.000 0.629 171 A CB -1.148 17.851 19.000 -0.002 0.000 0.830 171 A HN 0.636 nan 8.150 nan 0.000 0.446 172 H N -0.650 118.307 119.070 -0.188 0.000 2.319 172 H HA -0.147 4.410 4.556 0.000 0.000 0.297 172 H C 2.117 177.276 175.328 -0.281 0.000 1.097 172 H CA 2.121 58.053 56.048 -0.194 0.000 1.285 172 H CB -0.041 29.618 29.762 -0.172 0.000 1.368 172 H HN 0.402 nan 8.280 nan 0.000 0.495 173 E N 0.043 119.977 120.200 -0.443 0.000 2.070 173 E HA -0.128 4.222 4.350 0.000 0.000 0.197 173 E C 2.551 178.919 176.600 -0.388 0.000 1.004 173 E CA 1.225 57.302 56.400 -0.538 0.000 0.805 173 E CB -0.572 28.639 29.700 -0.816 0.000 0.744 173 E HN 0.389 nan 8.360 nan 0.000 0.451 174 V N 0.999 120.728 119.914 -0.309 0.000 2.594 174 V HA -0.226 3.894 4.120 0.000 0.000 0.253 174 V C 2.362 178.347 176.094 -0.180 0.000 1.069 174 V CA 1.911 64.084 62.300 -0.212 0.000 1.082 174 V CB -0.495 31.233 31.823 -0.157 0.000 0.680 174 V HN 0.207 nan 8.190 nan 0.000 0.469 175 E N 0.515 120.592 120.200 -0.206 0.000 2.106 175 E HA -0.149 4.201 4.350 0.000 0.000 0.192 175 E C 1.986 178.469 176.600 -0.195 0.000 0.984 175 E CA 1.349 57.657 56.400 -0.154 0.000 0.806 175 E CB -0.247 29.368 29.700 -0.142 0.000 0.750 175 E HN 0.384 nan 8.360 nan 0.000 0.458 176 V N 0.514 120.246 119.914 -0.304 0.000 2.453 176 V HA -0.190 3.930 4.120 0.000 0.000 0.247 176 V C 2.397 178.344 176.094 -0.245 0.000 1.048 176 V CA 1.429 63.546 62.300 -0.304 0.000 1.049 176 V CB -0.435 31.176 31.823 -0.353 0.000 0.672 176 V HN 0.274 nan 8.190 nan 0.000 0.457 177 L N 0.060 121.150 121.223 -0.222 0.000 2.056 177 L HA -0.128 4.212 4.340 0.000 0.000 0.207 177 L C 2.749 179.573 176.870 -0.077 0.000 1.078 177 L CA 1.500 56.240 54.840 -0.167 0.000 0.749 177 L CB -0.780 41.180 42.059 -0.166 0.000 0.901 177 L HN 0.341 nan 8.230 nan 0.000 0.433 178 A N -0.312 122.471 122.820 -0.062 0.000 1.859 178 A HA -0.348 3.973 4.320 0.000 0.000 0.217 178 A C 2.240 179.836 177.584 0.019 0.000 1.198 178 A CA 2.212 54.265 52.037 0.027 0.000 0.629 178 A CB -0.841 18.180 19.000 0.035 0.000 0.830 178 A HN 0.484 nan 8.150 nan 0.000 0.446 179 Q N -0.581 119.143 119.800 -0.126 0.000 2.112 179 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 179 Q C 2.011 177.909 176.000 -0.171 0.000 0.987 179 Q CA 1.786 57.383 55.803 -0.343 0.000 0.858 179 Q CB -0.281 28.058 28.738 -0.664 0.000 0.905 179 Q HN 0.691 nan 8.270 nan 0.000 0.420 180 L N -0.579 120.577 121.223 -0.111 0.000 2.131 180 L HA -0.193 4.147 4.340 0.000 0.000 0.210 180 L C 2.319 179.222 176.870 0.056 0.000 1.092 180 L CA 1.058 55.870 54.840 -0.048 0.000 0.759 180 L CB -0.411 41.614 42.059 -0.055 0.000 0.903 180 L HN 0.396 nan 8.230 nan 0.000 0.435 181 Y N 0.245 120.500 120.300 -0.073 0.000 2.243 181 Y HA -0.108 4.442 4.550 0.000 0.000 0.293 181 Y C 2.246 178.124 175.900 -0.036 0.000 1.124 181 Y CA 1.024 59.096 58.100 -0.046 0.000 1.159 181 Y CB -0.204 38.230 38.460 -0.044 0.000 1.008 181 Y HN -0.022 nan 8.280 nan 0.000 0.527 182 L N -0.965 120.196 121.223 -0.102 0.000 2.017 182 L HA -0.234 4.106 4.340 0.000 0.000 0.208 182 L C 2.262 179.064 176.870 -0.114 0.000 1.073 182 L CA 1.964 56.708 54.840 -0.160 0.000 0.745 182 L CB -0.890 41.144 42.059 -0.041 0.000 0.894 182 L HN 0.137 nan 8.230 nan 0.000 0.432 183 T N -1.267 113.245 114.554 -0.071 0.000 2.746 183 T HA -0.167 4.183 4.350 0.000 0.000 0.267 183 T C 1.869 176.541 174.700 -0.047 0.000 1.039 183 T CA 1.919 63.985 62.100 -0.055 0.000 1.142 183 T CB -0.323 68.509 68.868 -0.060 0.000 0.866 183 T HN 0.561 nan 8.240 nan 0.000 0.444 184 T N 0.466 115.000 114.554 -0.033 0.000 2.942 184 T HA 0.085 4.435 4.350 0.000 0.000 0.265 184 T C 1.893 176.561 174.700 -0.053 0.000 1.062 184 T CA 0.261 62.352 62.100 -0.016 0.000 1.139 184 T CB -0.491 68.397 68.868 0.034 0.000 0.883 184 T HN 0.068 nan 8.240 nan 0.000 0.468 185 L N 1.803 122.943 121.223 -0.137 0.000 2.131 185 L HA 0.276 4.616 4.340 0.000 0.000 0.210 185 L C 2.789 179.587 176.870 -0.120 0.000 1.092 185 L CA 1.276 56.000 54.840 -0.193 0.000 0.759 185 L CB -1.177 40.658 42.059 -0.374 0.000 0.903 185 L HN 0.442 nan 8.230 nan 0.000 0.435 186 A N -1.315 121.448 122.820 -0.095 0.000 2.168 186 A HA -0.053 4.267 4.320 0.000 0.000 0.215 186 A C 1.953 179.511 177.584 -0.044 0.000 1.152 186 A CA 1.147 53.145 52.037 -0.065 0.000 0.716 186 A CB -0.461 18.506 19.000 -0.054 0.000 0.794 186 A HN 0.374 nan 8.150 nan 0.000 0.465 187 I N -1.867 118.680 120.570 -0.038 0.000 2.729 187 I HA 0.100 4.270 4.170 0.000 0.000 0.256 187 I C 1.018 177.123 176.117 -0.020 0.000 1.115 187 I CA 1.305 62.591 61.300 -0.024 0.000 1.446 187 I CB -0.879 37.112 38.000 -0.015 0.000 1.176 187 I HN 0.270 nan 8.210 nan 0.000 0.446 188 T N 0.599 115.141 114.554 -0.020 0.000 2.956 188 T HA 0.409 4.759 4.350 0.000 0.000 0.312 188 T C -2.041 172.652 174.700 -0.011 0.000 1.151 188 T CA -0.515 61.578 62.100 -0.012 0.000 1.024 188 T CB 2.090 70.959 68.868 0.000 0.000 1.140 188 T HN 0.136 nan 8.240 nan 0.000 0.473 189 D N 4.137 124.532 120.400 -0.008 0.000 2.788 189 D HA 0.639 5.279 4.640 0.000 0.000 0.247 189 D C -2.157 174.148 176.300 0.009 0.000 1.236 189 D CA -1.044 52.956 54.000 -0.001 0.000 0.898 189 D CB 1.532 42.318 40.800 -0.023 0.000 1.401 189 D HN 0.464 nan 8.370 nan 0.000 0.549 190 P HA 0.383 nan 4.420 nan 0.000 0.276 190 P C -0.773 176.564 177.300 0.062 0.000 1.261 190 P CA -0.716 62.413 63.100 0.049 0.000 0.800 190 P CB 0.684 32.414 31.700 0.050 0.000 1.066 191 V N 1.892 121.875 119.914 0.116 0.000 2.546 191 V HA 0.217 4.337 4.120 0.000 0.000 0.284 191 V C -1.975 174.166 176.094 0.078 0.000 1.050 191 V CA -1.392 60.977 62.300 0.115 0.000 0.981 191 V CB 0.384 32.337 31.823 0.218 0.000 0.990 191 V HN 0.606 nan 8.190 nan 0.000 0.474 192 P HA 0.137 nan 4.420 nan 0.000 0.264 192 P C -0.606 176.710 177.300 0.026 0.000 1.183 192 P CA 0.379 63.498 63.100 0.032 0.000 0.763 192 P CB 0.397 32.113 31.700 0.026 0.000 0.807 193 V N 0.882 120.802 119.914 0.010 0.000 3.141 193 V HA 0.586 4.706 4.120 0.000 0.000 0.312 193 V C -0.774 175.315 176.094 -0.009 0.000 1.157 193 V CA -1.175 61.122 62.300 -0.005 0.000 1.041 193 V CB 1.799 33.611 31.823 -0.019 0.000 1.071 193 V HN 0.180 nan 8.190 nan 0.000 0.441 194 L N 2.683 123.897 121.223 -0.015 0.000 2.295 194 L HA 0.593 4.933 4.340 0.000 0.000 0.285 194 L C 0.941 177.799 176.870 -0.021 0.000 1.035 194 L CA -0.307 54.523 54.840 -0.018 0.000 0.806 194 L CB 1.896 43.943 42.059 -0.019 0.000 1.214 194 L HN 1.066 nan 8.230 nan 0.000 0.426 195 S N 0.380 116.068 115.700 -0.021 0.000 2.563 195 S HA -0.042 4.428 4.470 0.000 0.000 0.269 195 S C 0.618 175.204 174.600 -0.023 0.000 1.364 195 S CA -0.345 57.842 58.200 -0.021 0.000 1.010 195 S CB 0.728 63.916 63.200 -0.020 0.000 0.877 195 S HN 0.644 nan 8.310 nan 0.000 0.549 196 D N 0.949 121.337 120.400 -0.020 0.000 2.144 196 D HA -0.015 4.625 4.640 0.000 0.000 0.200 196 D C 1.917 178.204 176.300 -0.021 0.000 0.978 196 D CA 1.454 55.442 54.000 -0.019 0.000 0.833 196 D CB -0.320 40.471 40.800 -0.015 0.000 0.961 196 D HN 0.778 nan 8.370 nan 0.000 0.470 197 E N 0.346 120.533 120.200 -0.022 0.000 2.021 197 E HA -0.222 4.128 4.350 0.000 0.000 0.200 197 E C 1.896 178.475 176.600 -0.035 0.000 1.015 197 E CA 1.256 57.640 56.400 -0.026 0.000 0.824 197 E CB -0.037 29.648 29.700 -0.026 0.000 0.762 197 E HN 0.041 nan 8.360 nan 0.000 0.454 198 E N 0.643 120.820 120.200 -0.039 0.000 2.086 198 E HA -0.205 4.145 4.350 0.000 0.000 0.200 198 E C 1.854 178.418 176.600 -0.061 0.000 1.012 198 E CA 1.134 57.502 56.400 -0.053 0.000 0.812 198 E CB -0.224 29.446 29.700 -0.050 0.000 0.743 198 E HN 0.216 nan 8.360 nan 0.000 0.453 199 I N 0.374 120.917 120.570 -0.045 0.000 2.286 199 I HA -0.219 3.951 4.170 0.000 0.000 0.248 199 I C 2.295 178.382 176.117 -0.050 0.000 1.115 199 I CA 1.202 62.475 61.300 -0.045 0.000 1.392 199 I CB -1.586 36.400 38.000 -0.023 0.000 1.065 199 I HN 0.106 nan 8.210 nan 0.000 0.418 200 A N 0.809 123.607 122.820 -0.037 0.000 1.908 200 A HA -0.171 4.149 4.320 0.000 0.000 0.218 200 A C 2.582 180.140 177.584 -0.043 0.000 1.181 200 A CA 1.937 53.956 52.037 -0.030 0.000 0.627 200 A CB -0.992 17.994 19.000 -0.023 0.000 0.818 200 A HN 0.253 nan 8.150 nan 0.000 0.445 201 V N -0.558 119.320 119.914 -0.061 0.000 2.427 201 V HA -0.196 3.924 4.120 0.000 0.000 0.248 201 V C 2.572 178.596 176.094 -0.117 0.000 1.051 201 V CA 1.844 64.100 62.300 -0.074 0.000 1.048 201 V CB -0.412 31.364 31.823 -0.078 0.000 0.666 201 V HN 0.384 nan 8.190 nan 0.000 0.456 202 V N -0.446 119.363 119.914 -0.175 0.000 2.427 202 V HA -0.239 3.881 4.120 0.000 0.000 0.248 202 V C 2.254 178.148 176.094 -0.333 0.000 1.051 202 V CA 1.842 63.937 62.300 -0.342 0.000 1.048 202 V CB -0.410 31.195 31.823 -0.365 0.000 0.666 202 V HN 0.437 nan 8.190 nan 0.000 0.456 203 L N -0.433 120.709 121.223 -0.135 0.000 2.093 203 L HA -0.165 4.175 4.340 0.000 0.000 0.208 203 L C 2.594 179.498 176.870 0.056 0.000 1.085 203 L CA 1.495 56.347 54.840 0.019 0.000 0.755 203 L CB -0.323 41.762 42.059 0.043 0.000 0.904 203 L HN 0.361 nan 8.230 nan 0.000 0.435 204 E N 0.617 120.823 120.200 0.009 0.000 2.007 204 E HA -0.272 4.078 4.350 0.000 0.000 0.194 204 E C 2.096 178.725 176.600 0.049 0.000 0.999 204 E CA 1.616 58.031 56.400 0.025 0.000 0.811 204 E CB 0.007 29.708 29.700 0.002 0.000 0.762 204 E HN 0.091 nan 8.360 nan 0.000 0.450 205 K N -0.792 119.617 120.400 0.015 0.000 2.034 205 K HA -0.139 4.181 4.320 0.000 0.000 0.214 205 K C 0.632 177.346 176.600 0.191 0.000 1.051 205 K CA 1.052 57.368 56.287 0.049 0.000 0.931 205 K CB -0.331 32.148 32.500 -0.035 0.000 0.715 205 K HN 0.025 nan 8.250 nan 0.000 0.446 206 F N 0.000 119.979 119.950 0.048 0.000 2.286 206 F HA 0.000 4.527 4.527 0.000 0.000 0.279 206 F CA 0.000 58.038 58.000 0.063 0.000 1.383 206 F CB 0.000 39.056 39.000 0.094 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574