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 1e47_1_P DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTAGNV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP SSQWRFHMAA 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 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 E N 1.378 121.607 120.200 0.048 0.000 2.314 2 E HA 0.372 4.722 4.350 -0.000 0.000 0.262 2 E C 0.537 177.122 176.600 -0.026 0.000 1.093 2 E CA -0.470 55.958 56.400 0.048 0.000 0.908 2 E CB 1.366 31.077 29.700 0.019 0.000 1.091 2 E HN 0.585 nan 8.360 nan 0.000 0.425 3 R N 2.198 122.653 120.500 -0.075 0.000 2.096 3 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 3 R C 1.446 177.636 176.300 -0.184 0.000 1.139 3 R CA 2.123 58.050 56.100 -0.289 0.000 0.952 3 R CB -0.143 30.021 30.300 -0.227 0.000 0.854 3 R HN 0.539 nan 8.270 nan 0.000 0.436 4 N N 0.508 119.151 118.700 -0.094 0.000 2.188 4 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 4 N C 1.531 177.010 175.510 -0.051 0.000 1.018 4 N CA 1.077 54.088 53.050 -0.065 0.000 0.858 4 N CB -0.122 38.340 38.487 -0.041 0.000 0.989 4 N HN 0.098 nan 8.380 nan 0.000 0.426 5 K N 1.242 121.616 120.400 -0.043 0.000 2.057 5 K HA 0.074 4.394 4.320 -0.000 0.000 0.207 5 K C 2.099 178.681 176.600 -0.030 0.000 1.049 5 K CA 0.567 56.839 56.287 -0.025 0.000 0.931 5 K CB -0.610 31.883 32.500 -0.011 0.000 0.714 5 K HN 0.161 nan 8.250 nan 0.000 0.440 6 L N -0.332 120.854 121.223 -0.062 0.000 2.093 6 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 6 L C 2.230 179.067 176.870 -0.056 0.000 1.085 6 L CA 1.158 55.958 54.840 -0.067 0.000 0.755 6 L CB -0.444 41.526 42.059 -0.147 0.000 0.904 6 L HN 0.140 nan 8.230 nan 0.000 0.435 7 A N 0.073 122.849 122.820 -0.074 0.000 1.930 7 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 7 A C 2.361 179.943 177.584 -0.004 0.000 1.175 7 A CA 1.276 53.290 52.037 -0.039 0.000 0.627 7 A CB -0.377 18.595 19.000 -0.046 0.000 0.815 7 A HN 0.302 nan 8.150 nan 0.000 0.443 8 R N -0.702 119.794 120.500 -0.005 0.000 2.075 8 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 8 R C 2.444 178.757 176.300 0.022 0.000 1.126 8 R CA 1.630 57.737 56.100 0.011 0.000 0.963 8 R CB -0.292 30.012 30.300 0.006 0.000 0.858 8 R HN 0.661 nan 8.270 nan 0.000 0.435 9 Q N 0.274 120.085 119.800 0.019 0.000 2.124 9 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 9 Q C 2.108 178.134 176.000 0.043 0.000 0.977 9 Q CA 1.173 56.994 55.803 0.030 0.000 0.850 9 Q CB -0.021 28.734 28.738 0.029 0.000 0.901 9 Q HN 0.378 nan 8.270 nan 0.000 0.429 10 I N 0.292 120.888 120.570 0.044 0.000 2.142 10 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 10 I C 2.125 178.279 176.117 0.062 0.000 1.078 10 I CA 1.211 62.547 61.300 0.060 0.000 1.343 10 I CB -0.186 37.847 38.000 0.056 0.000 1.046 10 I HN 0.207 nan 8.210 nan 0.000 0.405 11 I N 0.599 121.205 120.570 0.060 0.000 2.163 11 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 11 I C 2.054 178.214 176.117 0.072 0.000 1.085 11 I CA 1.472 62.816 61.300 0.074 0.000 1.347 11 I CB -0.431 37.612 38.000 0.072 0.000 1.044 11 I HN 0.239 nan 8.210 nan 0.000 0.408 12 D N 0.234 120.668 120.400 0.056 0.000 2.123 12 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 12 D C 2.231 178.557 176.300 0.043 0.000 0.992 12 D CA 1.594 55.623 54.000 0.049 0.000 0.833 12 D CB -0.407 40.416 40.800 0.038 0.000 0.954 12 D HN 0.270 nan 8.370 nan 0.000 0.455 13 T N 0.000 114.581 114.554 0.045 0.000 2.746 13 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 13 T C 2.248 176.961 174.700 0.021 0.000 1.039 13 T CA 0.963 63.088 62.100 0.041 0.000 1.142 13 T CB -0.515 68.389 68.868 0.060 0.000 0.866 13 T HN 0.242 nan 8.240 nan 0.000 0.444 14 C N 0.961 120.277 119.300 0.027 0.000 2.413 14 C HA -0.014 4.445 4.460 -0.000 0.000 0.276 14 C C 2.604 177.542 174.990 -0.088 0.000 1.236 14 C CA 0.242 59.250 59.018 -0.016 0.000 1.735 14 C CB -1.382 26.385 27.740 0.045 0.000 2.031 14 C HN 0.388 nan 8.230 nan 0.000 0.474 15 L N 0.925 122.153 121.223 0.009 0.000 2.012 15 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 15 L C 2.544 179.394 176.870 -0.033 0.000 1.073 15 L CA 1.909 56.762 54.840 0.021 0.000 0.748 15 L CB -1.138 40.981 42.059 0.101 0.000 0.891 15 L HN 0.299 nan 8.230 nan 0.000 0.431 16 E N -0.774 119.417 120.200 -0.016 0.000 2.110 16 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 16 E C 2.304 178.877 176.600 -0.046 0.000 0.988 16 E CA 1.307 57.695 56.400 -0.021 0.000 0.804 16 E CB -0.253 29.445 29.700 -0.004 0.000 0.745 16 E HN 0.362 nan 8.360 nan 0.000 0.458 17 M N -0.546 119.019 119.600 -0.058 0.000 2.108 17 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 17 M C 1.796 178.032 176.300 -0.107 0.000 1.066 17 M CA 1.917 57.176 55.300 -0.068 0.000 1.107 17 M CB -0.132 32.425 32.600 -0.072 0.000 1.356 17 M HN 0.093 nan 8.290 nan 0.000 0.406 18 T N -0.697 113.744 114.554 -0.189 0.000 2.857 18 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 18 T C 1.692 176.334 174.700 -0.097 0.000 1.048 18 T CA 1.202 63.171 62.100 -0.218 0.000 1.139 18 T CB -0.239 68.350 68.868 -0.465 0.000 0.874 18 T HN 0.288 nan 8.240 nan 0.000 0.455 19 R N 1.058 121.520 120.500 -0.063 0.000 2.091 19 R HA 0.091 4.431 4.340 -0.000 0.000 0.238 19 R C 2.047 178.335 176.300 -0.020 0.000 1.136 19 R CA 1.238 57.323 56.100 -0.025 0.000 0.959 19 R CB -0.810 29.479 30.300 -0.018 0.000 0.856 19 R HN 0.360 nan 8.270 nan 0.000 0.437 20 L N -0.710 120.497 121.223 -0.027 0.000 2.551 20 L HA 0.127 4.467 4.340 -0.000 0.000 0.228 20 L C 0.884 177.780 176.870 0.042 0.000 1.153 20 L CA 0.640 55.478 54.840 -0.003 0.000 0.851 20 L CB -0.186 41.864 42.059 -0.015 0.000 0.959 20 L HN 0.607 nan 8.230 nan 0.000 0.451 21 G N 0.171 108.977 108.800 0.009 0.000 2.225 21 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.264 21 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.264 21 G C 0.539 175.445 174.900 0.010 0.000 1.060 21 G CA 0.296 45.402 45.100 0.009 0.000 0.833 21 G HN 0.373 nan 8.290 nan 0.000 0.498 22 L N -1.304 119.915 121.223 -0.006 0.000 2.609 22 L HA 0.302 4.642 4.340 -0.000 0.000 0.230 22 L C 1.128 177.967 176.870 -0.052 0.000 1.087 22 L CA 0.125 54.958 54.840 -0.011 0.000 0.874 22 L CB 0.251 42.314 42.059 0.008 0.000 1.114 22 L HN 0.199 nan 8.230 nan 0.000 0.488 23 N N 1.482 120.130 118.700 -0.086 0.000 2.936 23 N HA 0.139 4.879 4.740 -0.000 0.000 0.243 23 N C -0.881 174.565 175.510 -0.108 0.000 1.149 23 N CA 0.012 52.986 53.050 -0.127 0.000 0.914 23 N CB 0.511 38.881 38.487 -0.195 0.000 1.179 23 N HN 0.078 nan 8.380 nan 0.000 0.502 24 Q N 1.054 120.809 119.800 -0.075 0.000 2.368 24 Q HA 0.444 4.784 4.340 -0.000 0.000 0.263 24 Q C 0.280 176.254 176.000 -0.043 0.000 1.009 24 Q CA -0.425 55.350 55.803 -0.047 0.000 0.818 24 Q CB 1.461 30.179 28.738 -0.033 0.000 1.239 24 Q HN 0.802 nan 8.270 nan 0.000 0.464 25 G N 2.039 110.816 108.800 -0.037 0.000 2.184 25 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.206 25 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.206 25 G C 0.320 175.190 174.900 -0.050 0.000 0.995 25 G CA 0.454 45.535 45.100 -0.033 0.000 0.651 25 G HN 1.054 nan 8.290 nan 0.000 0.511 26 T N -3.739 110.778 114.554 -0.061 0.000 4.131 26 T HA 0.009 4.359 4.350 -0.000 0.000 0.347 26 T C 1.601 176.241 174.700 -0.100 0.000 0.755 26 T CA 2.009 64.082 62.100 -0.045 0.000 1.936 26 T CB -1.929 66.975 68.868 0.060 0.000 1.861 26 T HN 2.278 nan 8.240 nan 0.000 0.863 27 A N 0.238 122.928 122.820 -0.217 0.000 2.132 27 A HA 0.617 4.937 4.320 -0.000 0.000 0.213 27 A C 1.692 179.096 177.584 -0.300 0.000 1.154 27 A CA 0.716 52.510 52.037 -0.404 0.000 0.753 27 A CB -0.383 18.043 19.000 -0.957 0.000 0.826 27 A HN 1.552 nan 8.150 nan 0.000 0.469 28 G N 0.267 108.955 108.800 -0.187 0.000 2.634 28 G HA2 0.418 4.378 3.960 -0.000 0.000 0.255 28 G HA3 0.418 4.378 3.960 -0.000 0.000 0.255 28 G C -0.519 174.430 174.900 0.081 0.000 1.205 28 G CA -0.048 45.016 45.100 -0.060 0.000 0.884 28 G HN 0.677 nan 8.290 nan 0.000 0.549 29 N N -1.876 116.951 118.700 0.212 0.000 2.367 29 N HA 0.515 5.255 4.740 -0.000 0.000 0.278 29 N C -1.458 174.236 175.510 0.306 0.000 1.117 29 N CA -0.798 52.382 53.050 0.216 0.000 0.867 29 N CB 2.484 41.093 38.487 0.203 0.000 1.649 29 N HN 0.391 nan 8.380 nan 0.000 0.479 30 V N 0.335 120.368 119.914 0.199 0.000 2.656 30 V HA 0.868 4.988 4.120 -0.000 0.000 0.307 30 V C -0.528 175.675 176.094 0.182 0.000 1.051 30 V CA -0.566 61.877 62.300 0.238 0.000 0.893 30 V CB 1.617 33.533 31.823 0.155 0.000 0.999 30 V HN 1.023 nan 8.190 nan 0.000 0.426 31 S N 3.049 118.926 115.700 0.296 0.000 2.627 31 S HA 0.954 5.424 4.470 -0.000 0.000 0.283 31 S C -0.894 173.918 174.600 0.353 0.000 1.127 31 S CA -0.597 57.777 58.200 0.291 0.000 0.863 31 S CB 2.123 65.558 63.200 0.391 0.000 1.121 31 S HN 1.568 nan 8.310 nan 0.000 0.479 32 V N -1.325 118.756 119.914 0.279 0.000 3.007 32 V HA 0.692 4.812 4.120 -0.000 0.000 0.311 32 V C -0.332 175.801 176.094 0.065 0.000 1.120 32 V CA -1.265 61.174 62.300 0.232 0.000 0.980 32 V CB 1.708 33.616 31.823 0.143 0.000 1.033 32 V HN 1.177 nan 8.190 nan 0.000 0.429 33 R N 1.826 122.268 120.500 -0.095 0.000 2.442 33 R HA 0.402 4.742 4.340 -0.000 0.000 0.291 33 R C -1.806 174.538 176.300 0.073 0.000 1.069 33 R CA -0.157 55.766 56.100 -0.295 0.000 1.022 33 R CB 0.422 30.526 30.300 -0.326 0.000 0.976 33 R HN 0.909 nan 8.270 nan 0.000 0.443 34 Y N 4.280 124.546 120.300 -0.056 0.000 2.358 34 Y HA 0.106 4.656 4.550 0.000 0.000 0.324 34 Y C -0.192 175.782 175.900 0.124 0.000 1.123 34 Y CA -0.304 57.829 58.100 0.054 0.000 1.067 34 Y CB 0.939 39.475 38.460 0.126 0.000 1.230 34 Y HN 0.998 nan 8.280 nan 0.000 0.429 35 Q N 1.465 120.994 119.800 -0.452 0.000 1.675 35 Q HA -0.312 4.028 4.340 -0.000 0.000 0.365 35 Q C 0.267 176.219 176.000 -0.080 0.000 0.856 35 Q CA 2.026 57.615 55.803 -0.356 0.000 0.832 35 Q CB -0.872 27.556 28.738 -0.516 0.000 3.604 35 Q HN 0.902 nan 8.270 nan 0.000 0.678 36 D N 0.565 120.992 120.400 0.044 0.000 2.328 36 D HA 0.184 4.824 4.640 -0.000 0.000 0.221 36 D C 0.821 177.173 176.300 0.086 0.000 1.072 36 D CA 1.180 55.222 54.000 0.069 0.000 0.850 36 D CB 0.607 41.453 40.800 0.077 0.000 0.922 36 D HN 0.439 nan 8.370 nan 0.000 0.516 37 G N 0.477 109.356 108.800 0.131 0.000 3.508 37 G HA2 0.541 4.501 3.960 -0.000 0.000 0.172 37 G HA3 0.541 4.501 3.960 -0.000 0.000 0.172 37 G C -0.593 174.292 174.900 -0.024 0.000 1.231 37 G CA -0.081 45.006 45.100 -0.022 0.000 1.218 37 G HN 0.287 nan 8.290 nan 0.000 0.709 38 M N -0.564 119.003 119.600 -0.054 0.000 2.603 38 M HA 0.684 5.163 4.480 -0.000 0.000 0.275 38 M C -2.140 174.232 176.300 0.120 0.000 1.226 38 M CA -0.749 54.583 55.300 0.054 0.000 0.870 38 M CB 2.057 34.689 32.600 0.054 0.000 1.716 38 M HN 0.254 nan 8.290 nan 0.000 0.482 39 L N 2.593 123.920 121.223 0.174 0.000 2.295 39 L HA 0.756 5.096 4.340 -0.000 0.000 0.285 39 L C -0.811 176.104 176.870 0.074 0.000 1.035 39 L CA -0.598 54.313 54.840 0.118 0.000 0.806 39 L CB 1.779 43.853 42.059 0.025 0.000 1.214 39 L HN 0.714 nan 8.230 nan 0.000 0.426 40 I N 1.056 121.642 120.570 0.028 0.000 2.969 40 I HA 0.398 4.567 4.170 -0.000 0.000 0.307 40 I C 0.141 176.250 176.117 -0.013 0.000 1.149 40 I CA -0.367 60.927 61.300 -0.011 0.000 1.008 40 I CB 2.671 40.622 38.000 -0.082 0.000 1.232 40 I HN 0.679 nan 8.210 nan 0.000 0.435 41 T N 3.431 117.978 114.554 -0.013 0.000 2.932 41 T HA 0.338 4.688 4.350 -0.000 0.000 0.312 41 T C -2.512 172.178 174.700 -0.016 0.000 1.071 41 T CA -0.938 61.166 62.100 0.007 0.000 1.128 41 T CB 0.365 69.249 68.868 0.027 0.000 0.984 41 T HN 0.343 nan 8.240 nan 0.000 0.549 42 P HA 0.252 nan 4.420 nan 0.000 0.278 42 P C -0.079 177.202 177.300 -0.031 0.000 1.258 42 P CA -0.461 62.620 63.100 -0.032 0.000 0.811 42 P CB 0.713 32.398 31.700 -0.026 0.000 1.063 43 T N -0.651 113.881 114.554 -0.035 0.000 2.904 43 T HA 0.484 4.834 4.350 -0.000 0.000 0.290 43 T C 1.100 175.782 174.700 -0.030 0.000 1.018 43 T CA 1.181 63.270 62.100 -0.018 0.000 1.075 43 T CB -0.449 68.419 68.868 -0.000 0.000 0.986 43 T HN 0.766 nan 8.240 nan 0.000 0.523 44 G N 4.039 112.825 108.800 -0.024 0.000 5.219 44 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.267 44 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.267 44 G C 0.266 175.135 174.900 -0.051 0.000 1.495 44 G CA -0.092 44.988 45.100 -0.033 0.000 0.988 44 G HN 0.968 nan 8.290 nan 0.000 0.707 45 I N 4.470 124.986 120.570 -0.090 0.000 3.045 45 I HA 0.097 4.267 4.170 -0.000 0.000 0.306 45 I C -1.522 174.540 176.117 -0.093 0.000 1.232 45 I CA -0.618 60.598 61.300 -0.140 0.000 1.415 45 I CB -0.003 37.827 38.000 -0.283 0.000 1.364 45 I HN 0.142 nan 8.210 nan 0.000 0.538 46 P HA -0.077 nan 4.420 nan 0.000 0.268 46 P C 0.348 177.607 177.300 -0.069 0.000 1.208 46 P CA -0.067 63.000 63.100 -0.055 0.000 0.777 46 P CB 0.299 31.934 31.700 -0.109 0.000 0.875 47 Y N 1.953 122.229 120.300 -0.040 0.000 2.207 47 Y HA -0.211 4.339 4.550 0.000 0.000 0.287 47 Y C 1.797 177.688 175.900 -0.015 0.000 1.156 47 Y CA 1.654 59.739 58.100 -0.026 0.000 1.182 47 Y CB -1.046 37.405 38.460 -0.014 0.000 0.979 47 Y HN 0.399 nan 8.280 nan 0.000 0.521 48 E N 1.218 120.938 120.200 -0.800 0.000 2.347 48 E HA -0.143 4.206 4.350 -0.000 0.000 0.196 48 E C 0.950 177.420 176.600 -0.217 0.000 1.008 48 E CA 0.899 56.989 56.400 -0.517 0.000 0.852 48 E CB -0.223 29.081 29.700 -0.659 0.000 0.783 48 E HN 0.478 nan 8.360 nan 0.000 0.505 49 K N 0.727 121.020 120.400 -0.179 0.000 2.404 49 K HA 0.243 4.563 4.320 -0.000 0.000 0.194 49 K C 0.843 177.432 176.600 -0.017 0.000 1.023 49 K CA -0.204 56.031 56.287 -0.087 0.000 1.094 49 K CB 0.240 32.677 32.500 -0.105 0.000 0.841 49 K HN 0.200 nan 8.250 nan 0.000 0.523 50 L N 2.923 124.139 121.223 -0.011 0.000 2.513 50 L HA -0.009 4.331 4.340 -0.000 0.000 0.272 50 L C 0.613 177.621 176.870 0.230 0.000 1.187 50 L CA 0.373 55.273 54.840 0.100 0.000 0.895 50 L CB 0.328 42.435 42.059 0.080 0.000 1.147 50 L HN 0.177 nan 8.230 nan 0.000 0.483 51 T N -1.275 113.574 114.554 0.492 0.000 2.924 51 T HA 0.318 4.668 4.350 -0.000 0.000 0.291 51 T C 0.747 175.475 174.700 0.047 0.000 1.045 51 T CA -0.921 61.263 62.100 0.140 0.000 1.015 51 T CB 1.842 70.680 68.868 -0.050 0.000 1.103 51 T HN 0.469 nan 8.240 nan 0.000 0.496 52 E N 1.255 121.448 120.200 -0.012 0.000 2.108 52 E HA -0.140 4.210 4.350 -0.000 0.000 0.203 52 E C 2.159 178.727 176.600 -0.055 0.000 1.022 52 E CA 2.230 58.615 56.400 -0.025 0.000 0.823 52 E CB -0.658 29.021 29.700 -0.035 0.000 0.744 52 E HN 0.722 nan 8.360 nan 0.000 0.456 53 S N -0.431 115.188 115.700 -0.136 0.000 2.555 53 S HA -0.066 4.404 4.470 -0.000 0.000 0.230 53 S C 1.332 175.847 174.600 -0.141 0.000 0.978 53 S CA 0.659 58.770 58.200 -0.149 0.000 0.934 53 S CB -0.354 62.737 63.200 -0.181 0.000 0.766 53 S HN 0.418 nan 8.310 nan 0.000 0.533 54 H N 0.647 119.715 119.070 -0.003 0.000 2.470 54 H HA 0.156 4.712 4.556 -0.000 0.000 0.289 54 H C 0.372 175.697 175.328 -0.005 0.000 1.033 54 H CA 0.034 56.080 56.048 -0.004 0.000 1.331 54 H CB 0.073 29.833 29.762 -0.003 0.000 1.414 54 H HN 0.262 nan 8.280 nan 0.000 0.545 55 I N 2.515 123.151 120.570 0.110 0.000 2.741 55 I HA -0.093 4.077 4.170 -0.000 0.000 0.288 55 I C 0.228 176.377 176.117 0.053 0.000 1.192 55 I CA 0.416 61.753 61.300 0.062 0.000 1.426 55 I CB 0.014 38.034 38.000 0.033 0.000 1.367 55 I HN -0.075 nan 8.210 nan 0.000 0.563 56 V N 7.761 127.697 119.914 0.037 0.000 2.472 56 V HA 0.277 4.397 4.120 -0.000 0.000 0.290 56 V C -0.124 176.018 176.094 0.080 0.000 1.037 56 V CA -0.736 61.587 62.300 0.038 0.000 0.908 56 V CB 1.584 33.376 31.823 -0.051 0.000 0.985 56 V HN 0.492 nan 8.190 nan 0.000 0.454 57 F N 6.027 125.979 119.950 0.004 0.000 2.410 57 F HA 0.677 5.204 4.527 -0.000 0.000 0.349 57 F C -0.276 175.529 175.800 0.009 0.000 1.117 57 F CA -0.674 57.346 58.000 0.034 0.000 1.104 57 F CB 0.651 39.696 39.000 0.075 0.000 1.122 57 F HN 0.321 nan 8.300 nan 0.000 0.483 58 I N 6.368 126.355 120.570 -0.972 0.000 2.436 58 I HA 0.217 4.386 4.170 -0.000 0.000 0.289 58 I C -0.668 174.811 176.117 -1.064 0.000 1.010 58 I CA -1.006 59.825 61.300 -0.783 0.000 1.098 58 I CB 1.526 39.230 38.000 -0.494 0.000 1.266 58 I HN 0.596 nan 8.210 nan 0.000 0.434 59 D N 4.540 124.516 120.400 -0.707 0.000 2.440 59 D HA 0.115 4.755 4.640 -0.000 0.000 0.269 59 D C 1.420 177.627 176.300 -0.153 0.000 1.249 59 D CA -0.426 53.359 54.000 -0.357 0.000 1.055 59 D CB 0.456 41.248 40.800 -0.013 0.000 1.104 59 D HN 0.564 nan 8.370 nan 0.000 0.561 60 G N -1.052 107.733 108.800 -0.024 0.000 2.470 60 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 60 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 60 G C 1.139 176.063 174.900 0.040 0.000 1.121 60 G CA 0.251 45.365 45.100 0.023 0.000 0.766 60 G HN 0.442 nan 8.290 nan 0.000 0.553 61 N N 0.332 119.041 118.700 0.016 0.000 2.424 61 N HA 0.075 4.815 4.740 -0.000 0.000 0.178 61 N C 1.783 177.316 175.510 0.038 0.000 1.060 61 N CA 1.036 54.103 53.050 0.028 0.000 0.901 61 N CB 0.354 38.845 38.487 0.006 0.000 0.979 61 N HN 0.418 nan 8.380 nan 0.000 0.451 62 G N 0.815 109.601 108.800 -0.023 0.000 2.176 62 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 62 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 62 G C 0.088 174.807 174.900 -0.301 0.000 0.986 62 G CA -0.153 44.881 45.100 -0.110 0.000 0.643 62 G HN 0.351 nan 8.290 nan 0.000 0.522 63 K N 1.230 121.503 120.400 -0.212 0.000 2.349 63 K HA 0.410 4.730 4.320 -0.000 0.000 0.288 63 K C 0.609 177.035 176.600 -0.289 0.000 1.058 63 K CA -0.252 55.887 56.287 -0.246 0.000 0.953 63 K CB 0.098 32.508 32.500 -0.151 0.000 0.997 63 K HN 0.658 nan 8.250 nan 0.000 0.477 64 H N 0.920 119.820 119.070 -0.283 0.000 2.525 64 H HA 0.278 4.834 4.556 -0.000 0.000 0.340 64 H C -0.752 174.509 175.328 -0.111 0.000 1.168 64 H CA -0.857 55.031 56.048 -0.267 0.000 1.247 64 H CB 0.609 30.153 29.762 -0.364 0.000 1.568 64 H HN 0.486 nan 8.280 nan 0.000 0.536 65 E N 0.998 121.298 120.200 0.165 0.000 2.502 65 E HA -0.097 4.253 4.350 -0.000 0.000 0.261 65 E C 0.063 176.772 176.600 0.182 0.000 0.974 65 E CA 0.096 56.591 56.400 0.158 0.000 0.936 65 E CB 0.512 30.314 29.700 0.169 0.000 0.926 65 E HN 0.548 nan 8.360 nan 0.000 0.459 66 E N 1.529 121.772 120.200 0.073 0.000 2.465 66 E HA -0.074 4.275 4.350 -0.000 0.000 0.260 66 E C 0.630 177.281 176.600 0.085 0.000 0.980 66 E CA 0.993 57.427 56.400 0.056 0.000 0.927 66 E CB 0.500 30.211 29.700 0.018 0.000 0.934 66 E HN 0.794 nan 8.360 nan 0.000 0.459 67 G N 4.018 112.874 108.800 0.095 0.000 2.148 67 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 67 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 67 G C -0.044 174.896 174.900 0.065 0.000 0.981 67 G CA 0.748 45.891 45.100 0.071 0.000 0.670 67 G HN 0.491 nan 8.290 nan 0.000 0.528 68 K N -0.591 119.853 120.400 0.073 0.000 2.422 68 K HA 0.689 5.009 4.320 -0.000 0.000 0.251 68 K C -0.879 175.633 176.600 -0.147 0.000 0.933 68 K CA -1.092 55.197 56.287 0.004 0.000 0.798 68 K CB 1.943 34.456 32.500 0.023 0.000 1.238 68 K HN -0.031 nan 8.250 nan 0.000 0.428 69 L N 4.288 125.414 121.223 -0.163 0.000 2.298 69 L HA 0.441 4.781 4.340 -0.000 0.000 0.284 69 L C -2.193 174.536 176.870 -0.234 0.000 1.013 69 L CA -2.399 52.279 54.840 -0.269 0.000 0.824 69 L CB 0.773 42.758 42.059 -0.123 0.000 1.221 69 L HN 0.485 nan 8.230 nan 0.000 0.418 70 P HA 0.062 nan 4.420 nan 0.000 0.274 70 P C 0.033 177.296 177.300 -0.061 0.000 1.246 70 P CA -0.363 62.609 63.100 -0.213 0.000 0.795 70 P CB 0.737 32.226 31.700 -0.352 0.000 1.006 71 S N 0.413 116.106 115.700 -0.011 0.000 2.558 71 S HA -0.037 4.433 4.470 -0.000 0.000 0.287 71 S C 1.580 176.258 174.600 0.130 0.000 1.321 71 S CA 0.359 58.580 58.200 0.036 0.000 1.048 71 S CB -0.382 62.816 63.200 -0.003 0.000 0.844 71 S HN 0.507 nan 8.310 nan 0.000 0.512 72 S N 2.663 118.427 115.700 0.107 0.000 2.507 72 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 72 S C 1.003 175.629 174.600 0.043 0.000 0.988 72 S CA 0.376 58.664 58.200 0.148 0.000 0.944 72 S CB -0.180 63.124 63.200 0.175 0.000 0.762 72 S HN 0.752 nan 8.310 nan 0.000 0.526 73 Q N 0.636 120.390 119.800 -0.076 0.000 2.201 73 Q HA 0.171 4.511 4.340 -0.000 0.000 0.217 73 Q C 1.292 177.007 176.000 -0.475 0.000 0.860 73 Q CA -0.146 55.380 55.803 -0.462 0.000 0.984 73 Q CB -0.515 27.863 28.738 -0.601 0.000 1.095 73 Q HN 0.930 nan 8.270 nan 0.000 0.477 74 W N 0.523 121.683 121.300 -0.233 0.000 2.342 74 W HA -0.173 4.487 4.660 -0.000 0.000 0.297 74 W C 0.938 177.418 176.519 -0.066 0.000 1.213 74 W CA 0.550 57.803 57.345 -0.152 0.000 1.251 74 W CB -0.736 28.654 29.460 -0.117 0.000 1.136 74 W HN 0.143 nan 8.180 nan 0.000 0.526 75 R N 0.857 120.771 120.500 -0.977 0.000 2.105 75 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 75 R C 2.260 178.415 176.300 -0.242 0.000 1.135 75 R CA 2.492 58.091 56.100 -0.836 0.000 0.967 75 R CB -1.003 28.701 30.300 -0.993 0.000 0.861 75 R HN 0.410 nan 8.270 nan 0.000 0.442 76 F N -1.187 118.669 119.950 -0.157 0.000 2.710 76 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 76 F C 1.642 177.362 175.800 -0.132 0.000 1.137 76 F CA 0.292 58.202 58.000 -0.149 0.000 1.444 76 F CB -0.921 37.960 39.000 -0.198 0.000 1.111 76 F HN -0.032 nan 8.300 nan 0.000 0.580 77 H N -0.284 118.900 119.070 0.191 0.000 2.326 77 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 77 H C 1.951 177.331 175.328 0.088 0.000 1.081 77 H CA 2.014 58.131 56.048 0.115 0.000 1.334 77 H CB -0.124 29.750 29.762 0.186 0.000 1.385 77 H HN 0.318 nan 8.280 nan 0.000 0.504 78 M N 0.910 120.714 119.600 0.340 0.000 2.159 78 M HA -0.060 4.419 4.480 -0.000 0.000 0.263 78 M C 2.464 178.882 176.300 0.198 0.000 1.063 78 M CA 1.376 56.883 55.300 0.344 0.000 1.110 78 M CB -0.280 32.528 32.600 0.347 0.000 1.374 78 M HN 0.218 nan 8.290 nan 0.000 0.411 79 A N -0.525 122.358 122.820 0.104 0.000 1.902 79 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 79 A C 2.339 179.931 177.584 0.012 0.000 1.181 79 A CA 1.876 53.943 52.037 0.050 0.000 0.623 79 A CB -1.327 17.686 19.000 0.022 0.000 0.818 79 A HN 0.580 nan 8.150 nan 0.000 0.443 80 A N -1.152 121.628 122.820 -0.065 0.000 1.902 80 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 80 A C 2.068 179.590 177.584 -0.103 0.000 1.181 80 A CA 1.643 53.586 52.037 -0.157 0.000 0.623 80 A CB -0.844 17.962 19.000 -0.322 0.000 0.818 80 A HN 0.561 nan 8.150 nan 0.000 0.443 81 Y N 0.065 120.417 120.300 0.086 0.000 2.224 81 Y HA -0.197 4.352 4.550 -0.000 0.000 0.289 81 Y C 2.679 178.620 175.900 0.068 0.000 1.146 81 Y CA 1.647 59.799 58.100 0.087 0.000 1.182 81 Y CB -0.633 37.893 38.460 0.111 0.000 0.983 81 Y HN 0.433 nan 8.280 nan 0.000 0.524 82 Q N -1.378 118.543 119.800 0.201 0.000 2.172 82 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 82 Q C 2.521 178.572 176.000 0.085 0.000 0.964 82 Q CA 1.368 57.248 55.803 0.129 0.000 0.855 82 Q CB -0.174 28.625 28.738 0.102 0.000 0.918 82 Q HN 0.315 nan 8.270 nan 0.000 0.444 83 S N -0.033 115.704 115.700 0.061 0.000 2.414 83 S HA 0.032 4.502 4.470 -0.000 0.000 0.227 83 S C 0.515 175.139 174.600 0.040 0.000 1.022 83 S CA 0.351 58.572 58.200 0.035 0.000 0.958 83 S CB 0.259 63.463 63.200 0.007 0.000 0.797 83 S HN 0.147 nan 8.310 nan 0.000 0.493 84 R N 0.888 121.421 120.500 0.056 0.000 2.415 84 R HA 0.284 4.624 4.340 -0.000 0.000 0.292 84 R C -2.480 173.884 176.300 0.107 0.000 1.295 84 R CA -1.776 54.362 56.100 0.063 0.000 1.137 84 R CB 1.427 31.752 30.300 0.041 0.000 1.135 84 R HN 0.203 nan 8.270 nan 0.000 0.560 85 P HA -0.218 nan 4.420 nan 0.000 0.216 85 P C 0.756 178.120 177.300 0.107 0.000 1.150 85 P CA 1.284 64.446 63.100 0.102 0.000 0.837 85 P CB 0.221 31.964 31.700 0.072 0.000 0.786 86 D N -0.217 120.238 120.400 0.091 0.000 2.310 86 D HA -0.063 4.577 4.640 -0.000 0.000 0.212 86 D C 0.725 177.096 176.300 0.119 0.000 0.965 86 D CA 0.364 54.417 54.000 0.089 0.000 0.879 86 D CB -0.882 39.961 40.800 0.071 0.000 0.921 86 D HN 0.077 nan 8.370 nan 0.000 0.510 87 A N 0.581 123.492 122.820 0.151 0.000 2.450 87 A HA 0.204 4.524 4.320 -0.000 0.000 0.255 87 A C 0.703 178.472 177.584 0.308 0.000 1.096 87 A CA -0.441 51.712 52.037 0.193 0.000 0.778 87 A CB 0.272 19.359 19.000 0.145 0.000 1.031 87 A HN 0.085 nan 8.150 nan 0.000 0.494 88 N N 0.351 119.216 118.700 0.273 0.000 2.181 88 N HA 0.315 5.055 4.740 -0.000 0.000 0.207 88 N C -0.184 175.537 175.510 0.351 0.000 1.182 88 N CA 0.893 54.103 53.050 0.267 0.000 0.893 88 N CB 0.935 39.511 38.487 0.150 0.000 1.032 88 N HN 0.799 nan 8.380 nan 0.000 0.513 89 A N 0.197 123.231 122.820 0.358 0.000 2.549 89 A HA 0.707 5.027 4.320 -0.000 0.000 0.297 89 A C -1.280 176.436 177.584 0.221 0.000 1.061 89 A CA -0.452 51.778 52.037 0.320 0.000 0.690 89 A CB 1.633 20.757 19.000 0.207 0.000 1.287 89 A HN -0.141 nan 8.150 nan 0.000 0.402 90 V N 1.594 121.640 119.914 0.221 0.000 2.686 90 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 90 V C -0.714 175.482 176.094 0.169 0.000 1.065 90 V CA -0.571 61.778 62.300 0.081 0.000 0.894 90 V CB 1.739 33.497 31.823 -0.109 0.000 1.004 90 V HN 0.760 nan 8.190 nan 0.000 0.424 91 V N 3.802 123.780 119.914 0.106 0.000 2.495 91 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 91 V C -0.870 175.313 176.094 0.147 0.000 1.031 91 V CA -0.576 61.814 62.300 0.150 0.000 0.871 91 V CB 1.847 33.730 31.823 0.101 0.000 0.988 91 V HN 0.994 nan 8.190 nan 0.000 0.432 92 H N 4.742 123.883 119.070 0.119 0.000 2.600 92 H HA 0.780 5.336 4.556 -0.000 0.000 0.357 92 H C -0.537 174.870 175.328 0.133 0.000 1.106 92 H CA -0.599 55.518 56.048 0.115 0.000 1.193 92 H CB 1.592 31.516 29.762 0.270 0.000 1.594 92 H HN 0.845 nan 8.280 nan 0.000 0.526 93 N N 1.104 119.511 118.700 -0.489 0.000 3.106 93 N HA 0.152 4.892 4.740 -0.000 0.000 0.253 93 N C -1.435 173.976 175.510 -0.164 0.000 1.506 93 N CA -0.831 52.006 53.050 -0.355 0.000 0.876 93 N CB 0.933 39.335 38.487 -0.142 0.000 1.452 93 N HN 0.723 nan 8.380 nan 0.000 0.542 94 H N -0.819 118.131 119.070 -0.200 0.000 2.502 94 H HA 0.556 5.112 4.556 -0.000 0.000 0.268 94 H C -0.214 175.071 175.328 -0.072 0.000 1.177 94 H CA -0.829 55.167 56.048 -0.085 0.000 0.961 94 H CB 0.461 30.208 29.762 -0.025 0.000 1.737 94 H HN 0.723 nan 8.280 nan 0.000 0.569 95 A N 1.336 124.172 122.820 0.027 0.000 2.584 95 A HA -0.006 4.314 4.320 -0.000 0.000 0.239 95 A C 1.877 179.444 177.584 -0.029 0.000 1.043 95 A CA 0.309 52.343 52.037 -0.006 0.000 0.756 95 A CB 0.092 19.087 19.000 -0.009 0.000 0.963 95 A HN 0.475 nan 8.150 nan 0.000 0.511 96 V N 1.101 120.957 119.914 -0.097 0.000 2.287 96 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 96 V C 1.846 177.802 176.094 -0.231 0.000 1.053 96 V CA 2.575 64.757 62.300 -0.198 0.000 1.027 96 V CB -1.790 29.833 31.823 -0.332 0.000 0.646 96 V HN 0.955 nan 8.190 nan 0.000 0.447 97 H N -0.609 118.440 119.070 -0.034 0.000 2.357 97 H HA -0.042 4.514 4.556 0.000 0.000 0.301 97 H C 2.463 177.771 175.328 -0.034 0.000 1.082 97 H CA 2.022 58.047 56.048 -0.039 0.000 1.342 97 H CB -0.745 28.987 29.762 -0.050 0.000 1.389 97 H HN 0.450 nan 8.280 nan 0.000 0.511 98 C N 0.345 119.684 119.300 0.066 0.000 2.393 98 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 98 C C 2.825 177.813 174.990 -0.004 0.000 1.215 98 C CA 1.857 60.884 59.018 0.016 0.000 1.743 98 C CB -0.875 26.858 27.740 -0.012 0.000 2.044 98 C HN 0.660 nan 8.230 nan 0.000 0.464 99 T N 1.043 115.587 114.554 -0.016 0.000 2.788 99 T HA -0.131 4.218 4.350 -0.000 0.000 0.268 99 T C 2.044 176.720 174.700 -0.040 0.000 1.044 99 T CA 1.613 63.696 62.100 -0.028 0.000 1.139 99 T CB -0.428 68.423 68.868 -0.029 0.000 0.867 99 T HN 0.662 nan 8.240 nan 0.000 0.454 100 A N 1.012 123.809 122.820 -0.039 0.000 1.933 100 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 100 A C 2.580 180.142 177.584 -0.036 0.000 1.175 100 A CA 1.230 53.242 52.037 -0.042 0.000 0.628 100 A CB -0.922 18.054 19.000 -0.039 0.000 0.814 100 A HN 0.369 nan 8.150 nan 0.000 0.444 101 V N 0.872 120.783 119.914 -0.004 0.000 2.427 101 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 101 V C 2.940 179.018 176.094 -0.026 0.000 1.051 101 V CA 2.230 64.540 62.300 0.016 0.000 1.048 101 V CB -0.893 30.983 31.823 0.089 0.000 0.666 101 V HN 0.815 nan 8.190 nan 0.000 0.456 102 S N -0.119 115.552 115.700 -0.048 0.000 2.442 102 S HA -0.104 4.366 4.470 -0.000 0.000 0.236 102 S C 1.882 176.364 174.600 -0.197 0.000 1.007 102 S CA 1.372 59.520 58.200 -0.088 0.000 0.965 102 S CB -0.592 62.574 63.200 -0.057 0.000 0.773 102 S HN 0.568 nan 8.310 nan 0.000 0.504 103 I N 0.921 121.367 120.570 -0.207 0.000 2.500 103 I HA -0.011 4.159 4.170 -0.000 0.000 0.252 103 I C 2.063 178.028 176.117 -0.253 0.000 1.142 103 I CA 0.831 61.928 61.300 -0.338 0.000 1.451 103 I CB -0.210 37.698 38.000 -0.153 0.000 1.093 103 I HN 0.297 nan 8.210 nan 0.000 0.430 104 L N 0.329 121.471 121.223 -0.136 0.000 2.376 104 L HA -0.076 4.264 4.340 -0.000 0.000 0.219 104 L C 0.726 177.548 176.870 -0.079 0.000 1.133 104 L CA 0.365 55.154 54.840 -0.086 0.000 0.816 104 L CB -0.588 41.438 42.059 -0.055 0.000 0.933 104 L HN 0.417 nan 8.230 nan 0.000 0.449 105 N N 1.005 119.640 118.700 -0.108 0.000 2.758 105 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 105 N C -0.201 175.290 175.510 -0.033 0.000 1.076 105 N CA 0.553 53.555 53.050 -0.081 0.000 0.696 105 N CB -0.547 37.897 38.487 -0.071 0.000 0.979 105 N HN 0.307 nan 8.380 nan 0.000 0.550 106 R N -0.153 120.344 120.500 -0.006 0.000 2.668 106 R HA 0.523 4.863 4.340 -0.000 0.000 0.279 106 R C 0.272 176.585 176.300 0.022 0.000 0.976 106 R CA -0.284 55.838 56.100 0.038 0.000 0.978 106 R CB 1.355 31.732 30.300 0.128 0.000 1.133 106 R HN 0.396 nan 8.270 nan 0.000 0.484 107 S N 1.843 117.541 115.700 -0.003 0.000 2.610 107 S HA 0.371 4.841 4.470 -0.000 0.000 0.273 107 S C 0.346 174.873 174.600 -0.122 0.000 1.274 107 S CA -0.719 57.449 58.200 -0.054 0.000 1.023 107 S CB 0.627 63.790 63.200 -0.062 0.000 0.962 107 S HN 0.438 nan 8.310 nan 0.000 0.523 108 I N 3.906 124.363 120.570 -0.189 0.000 2.312 108 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 108 I C -1.835 174.058 176.117 -0.373 0.000 1.031 108 I CA -2.274 58.773 61.300 -0.422 0.000 1.293 108 I CB 1.156 38.979 38.000 -0.294 0.000 1.403 108 I HN 0.555 nan 8.210 nan 0.000 0.484 109 P HA 0.149 nan 4.420 nan 0.000 0.282 109 P C -0.527 176.647 177.300 -0.209 0.000 1.287 109 P CA -0.654 62.291 63.100 -0.260 0.000 0.792 109 P CB 0.803 32.373 31.700 -0.217 0.000 1.163 110 A N 1.063 123.814 122.820 -0.116 0.000 3.048 110 A HA 0.162 4.482 4.320 -0.000 0.000 0.264 110 A C 1.412 178.972 177.584 -0.040 0.000 1.796 110 A CA -0.368 51.630 52.037 -0.065 0.000 1.445 110 A CB -1.931 17.046 19.000 -0.040 0.000 1.074 110 A HN 0.537 nan 8.150 nan 0.000 0.621 111 I N -2.520 118.023 120.570 -0.046 0.000 3.251 111 I HA 0.169 4.339 4.170 -0.000 0.000 0.277 111 I C 0.676 176.836 176.117 0.071 0.000 1.268 111 I CA 0.463 61.769 61.300 0.010 0.000 1.449 111 I CB -0.089 37.922 38.000 0.019 0.000 1.083 111 I HN 0.527 nan 8.210 nan 0.000 0.464 112 H N 0.381 119.422 119.070 -0.047 0.000 3.046 112 H HA 0.138 4.694 4.556 0.000 0.000 0.363 112 H C -0.358 174.940 175.328 -0.051 0.000 1.203 112 H CA -0.693 55.322 56.048 -0.054 0.000 1.169 112 H CB 1.657 31.343 29.762 -0.127 0.000 1.851 112 H HN 0.129 nan 8.280 nan 0.000 0.546 113 Y N 1.963 122.176 120.300 -0.145 0.000 2.421 113 Y HA -0.025 4.525 4.550 0.000 0.000 0.292 113 Y C 1.621 177.634 175.900 0.188 0.000 1.136 113 Y CA 0.617 58.711 58.100 -0.009 0.000 1.255 113 Y CB -0.190 38.215 38.460 -0.093 0.000 0.991 113 Y HN 0.312 nan 8.280 nan 0.000 0.552 114 M N 0.451 119.979 119.600 -0.119 0.000 2.549 114 M HA -0.076 4.404 4.480 -0.000 0.000 0.260 114 M C 1.945 178.293 176.300 0.081 0.000 1.076 114 M CA 0.605 55.919 55.300 0.023 0.000 1.090 114 M CB -1.044 31.470 32.600 -0.144 0.000 1.418 114 M HN 0.568 nan 8.290 nan 0.000 0.486 115 I N 1.018 121.617 120.570 0.047 0.000 2.315 115 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 115 I C 2.173 178.331 176.117 0.068 0.000 1.125 115 I CA 1.488 62.798 61.300 0.016 0.000 1.392 115 I CB -0.148 37.845 38.000 -0.011 0.000 1.065 115 I HN 0.246 nan 8.210 nan 0.000 0.424 116 A N 0.077 122.971 122.820 0.124 0.000 2.172 116 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 116 A C 2.396 180.183 177.584 0.338 0.000 1.154 116 A CA 1.175 53.298 52.037 0.144 0.000 0.701 116 A CB -0.974 17.992 19.000 -0.055 0.000 0.789 116 A HN 0.520 nan 8.150 nan 0.000 0.465 117 A N -0.361 122.709 122.820 0.417 0.000 2.070 117 A HA 0.233 4.553 4.320 -0.000 0.000 0.220 117 A C 2.105 179.821 177.584 0.221 0.000 1.159 117 A CA 1.537 53.801 52.037 0.378 0.000 0.656 117 A CB -0.490 18.708 19.000 0.331 0.000 0.800 117 A HN 1.023 nan 8.150 nan 0.000 0.453 118 A N -2.183 120.713 122.820 0.127 0.000 2.275 118 A HA 0.453 4.773 4.320 -0.000 0.000 0.212 118 A C 1.615 179.241 177.584 0.070 0.000 1.201 118 A CA 1.092 53.171 52.037 0.071 0.000 0.843 118 A CB -0.591 18.415 19.000 0.010 0.000 0.873 118 A HN 1.732 nan 8.150 nan 0.000 0.492 119 G N -2.909 105.950 108.800 0.099 0.000 2.201 119 G HA2 0.164 4.124 3.960 -0.000 0.000 0.212 119 G HA3 0.164 4.124 3.960 -0.000 0.000 0.212 119 G C 0.700 175.629 174.900 0.049 0.000 0.994 119 G CA 0.213 45.361 45.100 0.080 0.000 0.644 119 G HN 1.684 nan 8.290 nan 0.000 0.508 120 G N -0.122 108.697 108.800 0.031 0.000 2.772 120 G HA2 0.551 4.511 3.960 -0.000 0.000 0.284 120 G HA3 0.551 4.511 3.960 -0.000 0.000 0.284 120 G C 0.211 175.108 174.900 -0.006 0.000 1.217 120 G CA 0.654 45.758 45.100 0.006 0.000 0.831 120 G HN 0.883 nan 8.290 nan 0.000 0.523 121 N N -0.451 118.236 118.700 -0.020 0.000 2.268 121 N HA 0.226 4.966 4.740 -0.000 0.000 0.204 121 N C 0.283 175.764 175.510 -0.048 0.000 1.124 121 N CA 0.572 53.603 53.050 -0.031 0.000 0.838 121 N CB 0.386 38.854 38.487 -0.033 0.000 0.994 121 N HN 0.785 nan 8.380 nan 0.000 0.489 122 S N -0.848 114.823 115.700 -0.050 0.000 2.643 122 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 122 S C -1.438 173.120 174.600 -0.070 0.000 1.166 122 S CA -1.052 57.103 58.200 -0.075 0.000 0.815 122 S CB 1.171 64.326 63.200 -0.074 0.000 1.139 122 S HN -0.042 nan 8.310 nan 0.000 0.472 123 I N 2.464 122.979 120.570 -0.091 0.000 2.420 123 I HA 0.476 4.646 4.170 -0.000 0.000 0.282 123 I C -2.426 173.644 176.117 -0.079 0.000 1.019 123 I CA -2.222 59.029 61.300 -0.082 0.000 1.130 123 I CB 1.103 39.047 38.000 -0.093 0.000 1.262 123 I HN 0.519 nan 8.210 nan 0.000 0.454 124 P HA 0.125 nan 4.420 nan 0.000 0.275 124 P C -0.587 176.673 177.300 -0.066 0.000 1.266 124 P CA -0.329 62.733 63.100 -0.063 0.000 0.793 124 P CB 1.739 33.405 31.700 -0.056 0.000 1.074 125 C N 1.118 120.381 119.300 -0.063 0.000 2.344 125 C HA 0.710 5.170 4.460 -0.000 0.000 0.326 125 C C 0.231 175.175 174.990 -0.076 0.000 1.201 125 C CA -0.300 58.679 59.018 -0.066 0.000 1.410 125 C CB -0.627 27.081 27.740 -0.054 0.000 2.070 125 C HN 0.674 nan 8.230 nan 0.000 0.445 126 A N 7.590 130.357 122.820 -0.089 0.000 2.401 126 A HA 0.638 4.958 4.320 -0.000 0.000 0.259 126 A C -2.488 175.015 177.584 -0.135 0.000 1.103 126 A CA -0.830 51.138 52.037 -0.114 0.000 0.789 126 A CB 0.012 18.956 19.000 -0.093 0.000 1.035 126 A HN 0.748 nan 8.150 nan 0.000 0.491 127 P HA 0.033 nan 4.420 nan 0.000 0.267 127 P C -0.503 176.720 177.300 -0.128 0.000 1.200 127 P CA 0.242 63.194 63.100 -0.247 0.000 0.772 127 P CB 0.164 31.576 31.700 -0.480 0.000 0.855 128 Y N 2.865 123.149 120.300 -0.026 0.000 2.597 128 Y HA 0.309 4.859 4.550 -0.000 0.000 0.336 128 Y C 0.006 175.996 175.900 0.149 0.000 1.216 128 Y CA 0.461 58.621 58.100 0.101 0.000 1.463 128 Y CB 0.044 38.603 38.460 0.166 0.000 1.303 128 Y HN 0.516 nan 8.280 nan 0.000 0.576 129 A N 3.626 125.994 122.820 -0.754 0.000 2.587 129 A HA 0.513 4.833 4.320 -0.000 0.000 0.293 129 A C -0.600 176.477 177.584 -0.845 0.000 1.087 129 A CA -0.777 50.926 52.037 -0.557 0.000 0.692 129 A CB 0.695 19.626 19.000 -0.114 0.000 1.291 129 A HN 0.649 nan 8.150 nan 0.000 0.407 130 T N 2.366 116.648 114.554 -0.454 0.000 2.908 130 T HA 0.356 4.706 4.350 -0.000 0.000 0.301 130 T C 0.387 174.984 174.700 -0.172 0.000 1.019 130 T CA 0.735 62.693 62.100 -0.236 0.000 1.152 130 T CB -0.729 68.037 68.868 -0.171 0.000 0.966 130 T HN 0.884 nan 8.240 nan 0.000 0.540 131 F N 0.777 120.717 119.950 -0.017 0.000 2.628 131 F HA 0.375 4.902 4.527 -0.000 0.000 0.362 131 F C 1.264 177.051 175.800 -0.022 0.000 1.148 131 F CA -0.351 57.687 58.000 0.063 0.000 1.352 131 F CB -0.488 38.582 39.000 0.118 0.000 1.081 131 F HN 0.784 nan 8.300 nan 0.000 0.605 132 G N 1.449 110.237 108.800 -0.021 0.000 2.168 132 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 132 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 132 G C 0.181 174.921 174.900 -0.266 0.000 0.977 132 G CA 0.484 45.460 45.100 -0.208 0.000 0.659 132 G HN 1.379 nan 8.290 nan 0.000 0.533 133 T N -3.366 111.056 114.554 -0.220 0.000 2.927 133 T HA 0.716 5.065 4.350 -0.000 0.000 0.281 133 T C 1.201 175.793 174.700 -0.180 0.000 0.998 133 T CA -0.197 61.783 62.100 -0.200 0.000 1.019 133 T CB 1.953 70.711 68.868 -0.184 0.000 1.061 133 T HN 0.010 nan 8.240 nan 0.000 0.518 134 R N 0.177 120.579 120.500 -0.164 0.000 2.092 134 R HA 0.030 4.370 4.340 -0.000 0.000 0.231 134 R C 2.398 178.599 176.300 -0.166 0.000 1.119 134 R CA 1.512 57.522 56.100 -0.151 0.000 0.970 134 R CB -0.766 29.464 30.300 -0.118 0.000 0.864 134 R HN 0.918 nan 8.270 nan 0.000 0.440 135 E N 0.031 120.121 120.200 -0.183 0.000 2.118 135 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 135 E C 1.788 178.183 176.600 -0.343 0.000 0.992 135 E CA 0.970 57.206 56.400 -0.275 0.000 0.804 135 E CB -0.082 29.488 29.700 -0.216 0.000 0.741 135 E HN 0.284 nan 8.360 nan 0.000 0.458 136 L N 0.392 121.511 121.223 -0.175 0.000 2.017 136 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 136 L C 2.456 179.303 176.870 -0.039 0.000 1.073 136 L CA 1.315 56.124 54.840 -0.052 0.000 0.745 136 L CB -0.309 41.771 42.059 0.035 0.000 0.894 136 L HN 0.154 nan 8.230 nan 0.000 0.432 137 S N -0.174 115.497 115.700 -0.050 0.000 2.365 137 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 137 S C 1.683 176.241 174.600 -0.071 0.000 1.039 137 S CA 1.733 59.913 58.200 -0.033 0.000 1.033 137 S CB -0.203 62.954 63.200 -0.072 0.000 0.887 137 S HN 0.455 nan 8.310 nan 0.000 0.447 138 E N 0.005 120.122 120.200 -0.139 0.000 2.051 138 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 138 E C 1.904 178.456 176.600 -0.080 0.000 0.991 138 E CA 1.282 57.601 56.400 -0.135 0.000 0.799 138 E CB -0.164 29.412 29.700 -0.206 0.000 0.748 138 E HN 0.674 nan 8.360 nan 0.000 0.449 139 H N -0.735 118.303 119.070 -0.053 0.000 2.352 139 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 139 H C 2.181 177.458 175.328 -0.084 0.000 1.097 139 H CA 1.129 57.140 56.048 -0.061 0.000 1.311 139 H CB 0.147 29.870 29.762 -0.064 0.000 1.377 139 H HN 0.000 nan 8.280 nan 0.000 0.504 140 V N 0.875 120.794 119.914 0.008 0.000 2.295 140 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 140 V C 2.652 178.705 176.094 -0.068 0.000 1.049 140 V CA 1.603 63.847 62.300 -0.093 0.000 1.024 140 V CB -0.893 30.823 31.823 -0.179 0.000 0.648 140 V HN 0.564 nan 8.190 nan 0.000 0.447 141 A N -0.218 122.577 122.820 -0.042 0.000 1.883 141 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 141 A C 2.183 179.757 177.584 -0.017 0.000 1.186 141 A CA 2.298 54.318 52.037 -0.028 0.000 0.624 141 A CB -0.633 18.356 19.000 -0.017 0.000 0.822 141 A HN 0.451 nan 8.150 nan 0.000 0.444 142 L N -0.365 120.856 121.223 -0.004 0.000 2.017 142 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 142 L C 2.706 179.572 176.870 -0.008 0.000 1.073 142 L CA 2.203 57.045 54.840 0.004 0.000 0.745 142 L CB -0.740 41.337 42.059 0.029 0.000 0.894 142 L HN 0.340 nan 8.230 nan 0.000 0.432 143 A N -0.838 121.971 122.820 -0.018 0.000 1.972 143 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 143 A C 2.113 179.671 177.584 -0.043 0.000 1.169 143 A CA 1.744 53.758 52.037 -0.037 0.000 0.635 143 A CB -0.808 18.157 19.000 -0.059 0.000 0.810 143 A HN 0.493 nan 8.150 nan 0.000 0.446 144 L N -1.508 119.687 121.223 -0.047 0.000 2.591 144 L HA 0.052 4.392 4.340 -0.000 0.000 0.228 144 L C 2.023 178.881 176.870 -0.020 0.000 1.133 144 L CA 0.175 54.989 54.840 -0.044 0.000 0.880 144 L CB -0.137 41.883 42.059 -0.064 0.000 1.033 144 L HN 0.243 nan 8.230 nan 0.000 0.450 145 K N 1.517 121.909 120.400 -0.013 0.000 2.074 145 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 145 K C 1.255 177.857 176.600 0.003 0.000 1.048 145 K CA 1.661 57.947 56.287 -0.001 0.000 0.926 145 K CB 0.020 32.521 32.500 0.001 0.000 0.713 145 K HN 0.369 nan 8.250 nan 0.000 0.444 146 N N -0.509 118.191 118.700 -0.001 0.000 2.365 146 N HA 0.066 4.806 4.740 -0.000 0.000 0.257 146 N C -0.914 174.599 175.510 0.005 0.000 1.287 146 N CA -0.272 52.782 53.050 0.005 0.000 0.882 146 N CB 0.644 39.134 38.487 0.004 0.000 1.250 146 N HN -0.153 nan 8.380 nan 0.000 0.507 147 R N 0.042 120.541 120.500 -0.002 0.000 2.698 147 R HA 0.341 4.681 4.340 -0.000 0.000 0.275 147 R C -0.020 176.277 176.300 -0.005 0.000 1.001 147 R CA -0.427 55.671 56.100 -0.004 0.000 0.896 147 R CB 1.682 31.969 30.300 -0.021 0.000 1.218 147 R HN 0.060 nan 8.270 nan 0.000 0.462 148 K N 0.265 120.668 120.400 0.006 0.000 2.374 148 K HA 0.373 4.693 4.320 -0.000 0.000 0.196 148 K C 0.126 176.715 176.600 -0.019 0.000 1.023 148 K CA 0.313 56.604 56.287 0.007 0.000 1.103 148 K CB 1.026 33.552 32.500 0.043 0.000 0.848 148 K HN 0.551 nan 8.250 nan 0.000 0.528 149 A N 0.303 123.102 122.820 -0.036 0.000 2.549 149 A HA 0.604 4.924 4.320 -0.000 0.000 0.297 149 A C -1.080 176.459 177.584 -0.076 0.000 1.061 149 A CA -0.565 51.435 52.037 -0.061 0.000 0.690 149 A CB 2.036 21.001 19.000 -0.058 0.000 1.287 149 A HN -0.067 nan 8.150 nan 0.000 0.402 150 T N 1.306 115.799 114.554 -0.100 0.000 2.923 150 T HA 0.587 4.937 4.350 -0.000 0.000 0.311 150 T C -0.951 173.680 174.700 -0.115 0.000 1.183 150 T CA -0.449 61.587 62.100 -0.106 0.000 1.020 150 T CB 0.601 69.396 68.868 -0.121 0.000 1.165 150 T HN 0.610 nan 8.240 nan 0.000 0.482 151 L N 3.204 124.369 121.223 -0.096 0.000 2.439 151 L HA 0.582 4.922 4.340 -0.000 0.000 0.261 151 L C -0.794 176.012 176.870 -0.107 0.000 1.153 151 L CA -0.948 53.839 54.840 -0.088 0.000 0.808 151 L CB 0.682 42.704 42.059 -0.062 0.000 1.126 151 L HN 0.441 nan 8.230 nan 0.000 0.460 152 L N 1.823 122.987 121.223 -0.098 0.000 2.342 152 L HA 0.299 4.639 4.340 -0.000 0.000 0.276 152 L C 0.011 176.899 176.870 0.031 0.000 0.997 152 L CA 0.030 54.818 54.840 -0.086 0.000 0.838 152 L CB 1.442 43.367 42.059 -0.223 0.000 1.224 152 L HN 0.502 nan 8.230 nan 0.000 0.416 153 Q N 3.349 123.181 119.800 0.054 0.000 2.304 153 Q HA -0.090 4.250 4.340 -0.000 0.000 0.315 153 Q C -0.064 176.066 176.000 0.217 0.000 1.075 153 Q CA 0.525 56.361 55.803 0.055 0.000 0.988 153 Q CB 0.151 28.943 28.738 0.089 0.000 1.146 153 Q HN 0.583 nan 8.270 nan 0.000 0.383 154 H N 1.191 120.319 119.070 0.097 0.000 2.820 154 H HA -0.248 4.308 4.556 -0.000 0.000 0.295 154 H C -0.072 175.337 175.328 0.135 0.000 1.187 154 H CA 1.681 57.762 56.048 0.054 0.000 1.144 154 H CB -1.468 28.241 29.762 -0.088 0.000 1.354 154 H HN 0.955 nan 8.280 nan 0.000 0.395 155 H N -2.269 116.835 119.070 0.057 0.000 2.039 155 H HA 0.426 4.982 4.556 0.000 0.000 0.141 155 H C 1.318 176.504 175.328 -0.238 0.000 1.103 155 H CA 0.480 56.500 56.048 -0.048 0.000 1.115 155 H CB 1.235 31.063 29.762 0.111 0.000 0.802 155 H HN 0.366 nan 8.280 nan 0.000 0.282 156 G N 1.140 109.995 108.800 0.091 0.000 2.566 156 G HA2 0.210 4.170 3.960 -0.000 0.000 0.138 156 G HA3 0.210 4.170 3.960 -0.000 0.000 0.138 156 G C -2.175 172.714 174.900 -0.017 0.000 1.133 156 G CA -0.043 45.070 45.100 0.021 0.000 1.037 156 G HN 0.263 nan 8.290 nan 0.000 0.491 157 L N 0.554 121.773 121.223 -0.007 0.000 2.409 157 L HA 0.829 5.169 4.340 -0.000 0.000 0.262 157 L C -1.255 175.631 176.870 0.027 0.000 0.992 157 L CA -0.818 54.002 54.840 -0.033 0.000 0.817 157 L CB 1.531 43.564 42.059 -0.044 0.000 1.350 157 L HN 0.628 nan 8.230 nan 0.000 0.411 158 I N 3.296 123.816 120.570 -0.082 0.000 2.498 158 I HA 0.629 4.799 4.170 -0.000 0.000 0.290 158 I C -0.452 175.604 176.117 -0.102 0.000 1.032 158 I CA -0.588 60.640 61.300 -0.119 0.000 1.073 158 I CB 2.106 39.908 38.000 -0.330 0.000 1.251 158 I HN 0.806 nan 8.210 nan 0.000 0.426 159 A N 5.638 128.420 122.820 -0.064 0.000 2.393 159 A HA 0.769 5.089 4.320 -0.000 0.000 0.306 159 A C -0.829 176.740 177.584 -0.025 0.000 1.050 159 A CA -0.508 51.505 52.037 -0.041 0.000 0.724 159 A CB 1.425 20.414 19.000 -0.018 0.000 1.248 159 A HN 0.853 nan 8.150 nan 0.000 0.424 160 C N 0.780 120.071 119.300 -0.015 0.000 2.712 160 C HA 1.033 5.493 4.460 -0.000 0.000 0.308 160 C C -0.559 174.466 174.990 0.058 0.000 1.201 160 C CA -0.536 58.484 59.018 0.004 0.000 1.554 160 C CB 1.572 29.279 27.740 -0.054 0.000 2.117 160 C HN 0.967 nan 8.230 nan 0.000 0.480 161 E N 0.164 120.420 120.200 0.092 0.000 2.394 161 E HA 0.290 4.640 4.350 -0.000 0.000 0.266 161 E C 0.818 177.487 176.600 0.115 0.000 1.065 161 E CA -0.147 56.316 56.400 0.106 0.000 0.885 161 E CB 1.786 31.561 29.700 0.125 0.000 1.659 161 E HN 0.977 nan 8.360 nan 0.000 0.462 162 V N -0.886 119.086 119.914 0.097 0.000 2.809 162 V HA 0.031 4.151 4.120 -0.000 0.000 0.256 162 V C 0.371 176.521 176.094 0.093 0.000 1.080 162 V CA 1.654 64.008 62.300 0.090 0.000 1.102 162 V CB -0.917 30.943 31.823 0.062 0.000 0.705 162 V HN 0.555 nan 8.190 nan 0.000 0.475 163 N N -2.007 116.748 118.700 0.091 0.000 2.934 163 N HA 0.391 5.131 4.740 -0.000 0.000 0.253 163 N C -0.054 175.516 175.510 0.101 0.000 1.466 163 N CA -0.598 52.506 53.050 0.089 0.000 0.858 163 N CB 1.040 39.563 38.487 0.060 0.000 1.459 163 N HN -0.044 nan 8.380 nan 0.000 0.532 164 L N -0.496 120.786 121.223 0.098 0.000 2.131 164 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 164 L C 2.304 179.233 176.870 0.098 0.000 1.092 164 L CA 1.462 56.364 54.840 0.103 0.000 0.759 164 L CB -0.303 41.810 42.059 0.090 0.000 0.903 164 L HN 0.761 nan 8.230 nan 0.000 0.435 165 E N 0.342 120.589 120.200 0.078 0.000 2.072 165 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 165 E C 2.099 178.770 176.600 0.119 0.000 0.985 165 E CA 1.045 57.491 56.400 0.076 0.000 0.801 165 E CB 0.209 29.930 29.700 0.034 0.000 0.750 165 E HN 0.367 nan 8.360 nan 0.000 0.452 166 K N -0.117 120.346 120.400 0.104 0.000 2.103 166 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 166 K C 2.100 178.854 176.600 0.256 0.000 1.052 166 K CA 0.762 57.147 56.287 0.163 0.000 0.945 166 K CB -0.011 32.538 32.500 0.082 0.000 0.722 166 K HN 0.095 nan 8.250 nan 0.000 0.443 167 A N 1.907 124.831 122.820 0.173 0.000 1.902 167 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 167 A C 2.115 179.787 177.584 0.146 0.000 1.181 167 A CA 0.979 53.107 52.037 0.150 0.000 0.623 167 A CB -0.537 18.538 19.000 0.124 0.000 0.818 167 A HN 0.202 nan 8.150 nan 0.000 0.443 168 L N -1.881 119.432 121.223 0.151 0.000 2.056 168 L HA -0.163 4.176 4.340 -0.000 0.000 0.207 168 L C 2.436 179.402 176.870 0.160 0.000 1.078 168 L CA 2.071 56.987 54.840 0.127 0.000 0.749 168 L CB -0.410 41.712 42.059 0.105 0.000 0.901 168 L HN 0.785 nan 8.230 nan 0.000 0.433 169 W N 0.475 121.794 121.300 0.032 0.000 2.338 169 W HA -0.269 4.391 4.660 -0.000 0.000 0.304 169 W C 2.351 178.909 176.519 0.064 0.000 1.212 169 W CA 1.558 58.929 57.345 0.043 0.000 1.264 169 W CB -0.295 29.171 29.460 0.010 0.000 1.142 169 W HN 0.063 nan 8.180 nan 0.000 0.512 170 L N 0.772 122.053 121.223 0.097 0.000 2.046 170 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 170 L C 2.458 179.197 176.870 -0.218 0.000 1.077 170 L CA 2.055 56.789 54.840 -0.177 0.000 0.747 170 L CB -1.184 40.922 42.059 0.078 0.000 0.896 170 L HN 0.169 nan 8.230 nan 0.000 0.432 171 A N -0.869 121.903 122.820 -0.079 0.000 1.908 171 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 171 A C 2.029 179.549 177.584 -0.106 0.000 1.181 171 A CA 2.002 53.999 52.037 -0.067 0.000 0.627 171 A CB -0.923 18.076 19.000 -0.002 0.000 0.818 171 A HN 0.690 nan 8.150 nan 0.000 0.445 172 H N -0.656 118.298 119.070 -0.193 0.000 2.353 172 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 172 H C 2.001 177.150 175.328 -0.298 0.000 1.090 172 H CA 2.018 57.942 56.048 -0.208 0.000 1.327 172 H CB -0.064 29.592 29.762 -0.177 0.000 1.383 172 H HN 0.436 nan 8.280 nan 0.000 0.508 173 E N -0.138 119.742 120.200 -0.532 0.000 2.153 173 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 173 E C 2.278 178.622 176.600 -0.427 0.000 0.988 173 E CA 1.095 57.139 56.400 -0.592 0.000 0.811 173 E CB -0.295 28.893 29.700 -0.853 0.000 0.746 173 E HN 0.392 nan 8.360 nan 0.000 0.466 174 V N 0.513 120.229 119.914 -0.330 0.000 2.427 174 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 174 V C 2.289 178.261 176.094 -0.202 0.000 1.051 174 V CA 1.883 64.048 62.300 -0.226 0.000 1.048 174 V CB -0.502 31.224 31.823 -0.162 0.000 0.666 174 V HN 0.265 nan 8.190 nan 0.000 0.456 175 E N 0.527 120.590 120.200 -0.227 0.000 2.110 175 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 175 E C 2.025 178.480 176.600 -0.242 0.000 0.988 175 E CA 1.484 57.778 56.400 -0.176 0.000 0.804 175 E CB -0.359 29.245 29.700 -0.159 0.000 0.745 175 E HN 0.331 nan 8.360 nan 0.000 0.458 176 V N 0.591 120.280 119.914 -0.375 0.000 2.343 176 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 176 V C 2.460 178.388 176.094 -0.277 0.000 1.051 176 V CA 1.714 63.800 62.300 -0.356 0.000 1.036 176 V CB -0.468 31.107 31.823 -0.414 0.000 0.654 176 V HN 0.310 nan 8.190 nan 0.000 0.451 177 L N -0.030 121.039 121.223 -0.257 0.000 2.046 177 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 177 L C 2.727 179.544 176.870 -0.088 0.000 1.077 177 L CA 1.625 56.355 54.840 -0.184 0.000 0.747 177 L CB -0.803 41.147 42.059 -0.181 0.000 0.896 177 L HN 0.366 nan 8.230 nan 0.000 0.432 178 A N -0.560 122.217 122.820 -0.072 0.000 1.883 178 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 178 A C 2.267 179.854 177.584 0.004 0.000 1.186 178 A CA 2.023 54.075 52.037 0.025 0.000 0.624 178 A CB -0.636 18.388 19.000 0.040 0.000 0.822 178 A HN 0.498 nan 8.150 nan 0.000 0.444 179 Q N -0.502 119.196 119.800 -0.169 0.000 2.084 179 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 179 Q C 2.049 177.932 176.000 -0.196 0.000 0.978 179 Q CA 1.469 57.030 55.803 -0.403 0.000 0.844 179 Q CB -0.239 28.024 28.738 -0.793 0.000 0.898 179 Q HN 0.690 nan 8.270 nan 0.000 0.426 180 L N -0.343 120.802 121.223 -0.131 0.000 2.012 180 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 180 L C 2.484 179.383 176.870 0.048 0.000 1.073 180 L CA 1.425 56.234 54.840 -0.051 0.000 0.748 180 L CB -0.657 41.373 42.059 -0.048 0.000 0.891 180 L HN 0.372 nan 8.230 nan 0.000 0.431 181 Y N 0.624 120.876 120.300 -0.080 0.000 2.145 181 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 181 Y C 2.312 178.188 175.900 -0.039 0.000 1.145 181 Y CA 1.390 59.460 58.100 -0.051 0.000 1.148 181 Y CB -0.374 38.056 38.460 -0.049 0.000 0.981 181 Y HN 0.017 nan 8.280 nan 0.000 0.507 182 L N -1.294 119.869 121.223 -0.101 0.000 2.093 182 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 182 L C 2.297 179.094 176.870 -0.122 0.000 1.085 182 L CA 1.708 56.447 54.840 -0.169 0.000 0.755 182 L CB -0.857 41.179 42.059 -0.039 0.000 0.904 182 L HN 0.118 nan 8.230 nan 0.000 0.435 183 T N -1.128 113.380 114.554 -0.077 0.000 2.708 183 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 183 T C 1.938 176.605 174.700 -0.054 0.000 1.037 183 T CA 1.992 64.057 62.100 -0.058 0.000 1.146 183 T CB -0.366 68.469 68.868 -0.056 0.000 0.865 183 T HN 0.554 nan 8.240 nan 0.000 0.435 184 T N 0.739 115.267 114.554 -0.044 0.000 2.904 184 T HA 0.067 4.417 4.350 -0.000 0.000 0.267 184 T C 1.911 176.573 174.700 -0.064 0.000 1.059 184 T CA 0.383 62.467 62.100 -0.025 0.000 1.137 184 T CB -0.548 68.336 68.868 0.026 0.000 0.879 184 T HN 0.088 nan 8.240 nan 0.000 0.467 185 L N 1.758 122.888 121.223 -0.154 0.000 2.131 185 L HA 0.283 4.623 4.340 -0.000 0.000 0.210 185 L C 2.785 179.577 176.870 -0.131 0.000 1.092 185 L CA 1.340 56.056 54.840 -0.205 0.000 0.759 185 L CB -1.130 40.663 42.059 -0.443 0.000 0.903 185 L HN 0.409 nan 8.230 nan 0.000 0.435 186 A N -1.072 121.684 122.820 -0.107 0.000 2.067 186 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 186 A C 1.993 179.548 177.584 -0.049 0.000 1.158 186 A CA 1.382 53.376 52.037 -0.071 0.000 0.661 186 A CB -0.475 18.491 19.000 -0.058 0.000 0.801 186 A HN 0.378 nan 8.150 nan 0.000 0.452 187 I N -1.636 118.908 120.570 -0.043 0.000 2.499 187 I HA 0.073 4.243 4.170 -0.000 0.000 0.243 187 I C 1.150 177.253 176.117 -0.024 0.000 1.085 187 I CA 1.366 62.649 61.300 -0.027 0.000 1.422 187 I CB -1.249 36.740 38.000 -0.019 0.000 1.165 187 I HN 0.257 nan 8.210 nan 0.000 0.440 188 T N 0.602 115.142 114.554 -0.024 0.000 2.912 188 T HA 0.395 4.745 4.350 -0.000 0.000 0.299 188 T C -1.782 172.908 174.700 -0.016 0.000 1.052 188 T CA -0.504 61.587 62.100 -0.015 0.000 0.996 188 T CB 1.857 70.724 68.868 -0.003 0.000 1.070 188 T HN 0.089 nan 8.240 nan 0.000 0.465 189 D N 3.881 124.274 120.400 -0.012 0.000 2.788 189 D HA 0.546 5.186 4.640 -0.000 0.000 0.247 189 D C -2.015 174.290 176.300 0.007 0.000 1.236 189 D CA -1.089 52.908 54.000 -0.005 0.000 0.898 189 D CB 1.811 42.596 40.800 -0.024 0.000 1.401 189 D HN 0.461 nan 8.370 nan 0.000 0.549 190 P HA 0.374 nan 4.420 nan 0.000 0.278 190 P C -0.597 176.735 177.300 0.053 0.000 1.266 190 P CA -0.616 62.511 63.100 0.044 0.000 0.807 190 P CB 0.821 32.548 31.700 0.046 0.000 1.094 191 V N 1.710 121.685 119.914 0.101 0.000 2.546 191 V HA 0.206 4.326 4.120 -0.000 0.000 0.284 191 V C -1.948 174.189 176.094 0.072 0.000 1.050 191 V CA -1.379 60.983 62.300 0.103 0.000 0.981 191 V CB 0.398 32.343 31.823 0.203 0.000 0.990 191 V HN 0.606 nan 8.190 nan 0.000 0.474 192 P HA 0.178 nan 4.420 nan 0.000 0.264 192 P C -0.716 176.601 177.300 0.027 0.000 1.183 192 P CA 0.292 63.410 63.100 0.030 0.000 0.763 192 P CB 0.416 32.131 31.700 0.025 0.000 0.807 193 V N 1.037 120.958 119.914 0.011 0.000 3.074 193 V HA 0.535 4.655 4.120 -0.000 0.000 0.314 193 V C -0.393 175.697 176.094 -0.007 0.000 1.117 193 V CA -1.250 61.049 62.300 -0.002 0.000 1.014 193 V CB 1.595 33.407 31.823 -0.018 0.000 1.057 193 V HN 0.211 nan 8.190 nan 0.000 0.438 194 L N 2.663 123.879 121.223 -0.011 0.000 2.395 194 L HA 0.524 4.864 4.340 -0.000 0.000 0.269 194 L C 1.059 177.918 176.870 -0.019 0.000 1.133 194 L CA -0.003 54.829 54.840 -0.014 0.000 0.812 194 L CB 1.664 43.717 42.059 -0.011 0.000 1.125 194 L HN 1.072 nan 8.230 nan 0.000 0.452 195 S N -0.110 115.577 115.700 -0.020 0.000 2.600 195 S HA 0.071 4.541 4.470 -0.000 0.000 0.265 195 S C 0.568 175.153 174.600 -0.025 0.000 1.325 195 S CA -0.722 57.466 58.200 -0.021 0.000 1.002 195 S CB 1.008 64.196 63.200 -0.020 0.000 0.921 195 S HN 0.594 nan 8.310 nan 0.000 0.554 196 D N 1.078 121.464 120.400 -0.024 0.000 2.149 196 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 196 D C 1.833 178.116 176.300 -0.029 0.000 0.990 196 D CA 1.637 55.621 54.000 -0.026 0.000 0.839 196 D CB -0.361 40.425 40.800 -0.022 0.000 0.948 196 D HN 0.790 nan 8.370 nan 0.000 0.460 197 E N 0.448 120.632 120.200 -0.028 0.000 2.038 197 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 197 E C 1.953 178.529 176.600 -0.040 0.000 1.000 197 E CA 1.161 57.542 56.400 -0.030 0.000 0.803 197 E CB -0.037 29.647 29.700 -0.027 0.000 0.750 197 E HN 0.125 nan 8.360 nan 0.000 0.448 198 E N 0.928 121.104 120.200 -0.041 0.000 2.085 198 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 198 E C 1.843 178.404 176.600 -0.065 0.000 0.994 198 E CA 1.093 57.462 56.400 -0.052 0.000 0.801 198 E CB -0.117 29.555 29.700 -0.045 0.000 0.743 198 E HN 0.162 nan 8.360 nan 0.000 0.453 199 I N 0.689 121.227 120.570 -0.054 0.000 2.394 199 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 199 I C 2.293 178.361 176.117 -0.083 0.000 1.136 199 I CA 1.245 62.505 61.300 -0.067 0.000 1.425 199 I CB -1.626 36.346 38.000 -0.046 0.000 1.079 199 I HN 0.184 nan 8.210 nan 0.000 0.425 200 A N 0.800 123.584 122.820 -0.061 0.000 1.902 200 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 200 A C 2.550 180.092 177.584 -0.071 0.000 1.181 200 A CA 1.684 53.687 52.037 -0.056 0.000 0.623 200 A CB -0.912 18.065 19.000 -0.038 0.000 0.818 200 A HN 0.236 nan 8.150 nan 0.000 0.443 201 V N -0.354 119.514 119.914 -0.075 0.000 2.287 201 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 201 V C 2.571 178.588 176.094 -0.128 0.000 1.053 201 V CA 2.097 64.346 62.300 -0.084 0.000 1.027 201 V CB -0.844 30.932 31.823 -0.078 0.000 0.646 201 V HN 0.379 nan 8.190 nan 0.000 0.447 202 V N -0.417 119.387 119.914 -0.184 0.000 2.343 202 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 202 V C 2.311 178.132 176.094 -0.456 0.000 1.051 202 V CA 1.909 64.008 62.300 -0.335 0.000 1.036 202 V CB -0.522 31.091 31.823 -0.350 0.000 0.654 202 V HN 0.433 nan 8.190 nan 0.000 0.451 203 L N -0.229 120.811 121.223 -0.306 0.000 2.012 203 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 203 L C 2.647 179.478 176.870 -0.065 0.000 1.073 203 L CA 1.965 56.691 54.840 -0.189 0.000 0.748 203 L CB -0.512 41.500 42.059 -0.079 0.000 0.891 203 L HN 0.360 nan 8.230 nan 0.000 0.431 204 E N 0.488 120.654 120.200 -0.058 0.000 2.085 204 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 204 E C 2.140 178.749 176.600 0.015 0.000 0.994 204 E CA 1.506 57.900 56.400 -0.011 0.000 0.801 204 E CB 0.018 29.706 29.700 -0.019 0.000 0.743 204 E HN 0.180 nan 8.360 nan 0.000 0.453 205 K N -0.929 119.461 120.400 -0.017 0.000 2.097 205 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 205 K C 0.314 177.035 176.600 0.202 0.000 1.049 205 K CA 0.320 56.636 56.287 0.048 0.000 0.933 205 K CB -0.095 32.407 32.500 0.004 0.000 0.717 205 K HN 0.023 nan 8.250 nan 0.000 0.442 206 F N 0.000 119.974 119.950 0.040 0.000 2.286 206 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 206 F CA 0.000 58.029 58.000 0.049 0.000 1.383 206 F CB 0.000 39.045 39.000 0.075 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574