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 1prt_1_I DATA FIRST_RESID 4 DATA SEQUENCE GIVIPPKALF TQQGGAYGRc PNGTRALTVA ELRGNAELQT YLRQITPGWS DATA SEQUENCE IYGLYDGTYL GQAYGGIIKD APPGAGFIYR ETFcITTIYK TGQPAADHYY DATA SEQUENCE SKVTATRLLA STNSRLcAVF VRDGQSVIGA cASPYEGRYR DMYDALRRLL DATA SEQUENCE YMIYMSGLAV RVHVSKEEQY YDYEDATFQT YALTGISLcN PAASIc 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 4 G C 0.000 174.887 174.900 -0.021 0.000 0.946 4 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 5 I N -0.049 120.505 120.570 -0.027 0.000 3.079 5 I HA 0.762 4.931 4.170 -0.001 0.000 0.295 5 I C -0.171 175.924 176.117 -0.036 0.000 1.094 5 I CA -0.973 60.297 61.300 -0.049 0.000 1.295 5 I CB 1.229 39.201 38.000 -0.047 0.000 1.443 5 I HN 0.184 nan 8.210 nan 0.000 0.607 6 V N 4.515 124.401 119.914 -0.047 0.000 2.465 6 V HA 0.306 4.426 4.120 -0.001 0.000 0.279 6 V C 0.244 176.341 176.094 0.005 0.000 1.045 6 V CA -0.504 61.794 62.300 -0.004 0.000 0.938 6 V CB 1.144 32.969 31.823 0.003 0.000 0.986 6 V HN 0.408 nan 8.190 nan 0.000 0.467 7 I N 6.071 126.636 120.570 -0.008 0.000 2.328 7 I HA 0.394 4.564 4.170 -0.001 0.000 0.287 7 I C -2.333 173.670 176.117 -0.190 0.000 1.012 7 I CA -2.915 58.343 61.300 -0.071 0.000 1.195 7 I CB 0.830 38.793 38.000 -0.061 0.000 1.350 7 I HN 0.371 nan 8.210 nan 0.000 0.464 8 P HA 0.119 nan 4.420 nan 0.000 0.264 8 P C -2.439 174.556 177.300 -0.509 0.000 1.183 8 P CA -0.440 62.206 63.100 -0.757 0.000 0.763 8 P CB -0.078 31.266 31.700 -0.594 0.000 0.807 9 P HA 0.057 nan 4.420 nan 0.000 0.275 9 P C 0.945 178.055 177.300 -0.317 0.000 1.228 9 P CA -0.341 62.513 63.100 -0.411 0.000 0.786 9 P CB 0.613 31.989 31.700 -0.541 0.000 0.927 10 K N 3.020 123.280 120.400 -0.233 0.000 2.144 10 K HA -0.271 4.048 4.320 -0.001 0.000 0.209 10 K C 1.498 177.975 176.600 -0.205 0.000 1.047 10 K CA 2.081 58.239 56.287 -0.215 0.000 0.927 10 K CB -0.657 31.698 32.500 -0.243 0.000 0.716 10 K HN 0.477 nan 8.250 nan 0.000 0.454 11 A N 0.897 123.595 122.820 -0.203 0.000 2.225 11 A HA -0.044 4.276 4.320 -0.001 0.000 0.215 11 A C 1.849 179.375 177.584 -0.097 0.000 1.164 11 A CA 0.858 52.807 52.037 -0.146 0.000 0.710 11 A CB -0.349 18.599 19.000 -0.088 0.000 0.780 11 A HN 0.368 nan 8.150 nan 0.000 0.473 12 L N -2.134 119.008 121.223 -0.135 0.000 2.509 12 L HA 0.152 4.491 4.340 -0.001 0.000 0.222 12 L C 0.608 177.432 176.870 -0.077 0.000 1.123 12 L CA -0.382 54.393 54.840 -0.108 0.000 0.856 12 L CB -0.209 41.724 42.059 -0.211 0.000 0.985 12 L HN 0.406 nan 8.230 nan 0.000 0.456 13 F N 1.874 121.710 119.950 -0.189 0.000 2.519 13 F HA -0.042 4.484 4.527 -0.001 0.000 0.381 13 F C 0.899 176.625 175.800 -0.123 0.000 1.076 13 F CA -0.152 57.742 58.000 -0.176 0.000 1.095 13 F CB 0.173 39.045 39.000 -0.214 0.000 1.046 13 F HN -0.134 nan 8.300 nan 0.000 0.559 14 T N 6.742 121.005 114.554 -0.484 0.000 2.761 14 T HA -0.063 4.287 4.350 -0.001 0.000 0.287 14 T C 1.293 175.854 174.700 -0.231 0.000 0.931 14 T CA -0.270 61.659 62.100 -0.286 0.000 1.164 14 T CB 0.904 69.603 68.868 -0.282 0.000 0.876 14 T HN 0.671 nan 8.240 nan 0.000 0.534 15 Q N 2.386 122.183 119.800 -0.004 0.000 1.967 15 Q HA -0.152 4.187 4.340 -0.001 0.000 0.210 15 Q C 0.656 176.679 176.000 0.038 0.000 1.005 15 Q CA 1.613 57.477 55.803 0.101 0.000 0.862 15 Q CB 0.043 28.834 28.738 0.087 0.000 0.939 15 Q HN 0.572 nan 8.270 nan 0.000 0.417 16 Q N 0.988 120.788 119.800 0.000 0.000 2.835 16 Q HA 0.289 4.629 4.340 -0.001 0.000 0.235 16 Q C -0.165 175.810 176.000 -0.043 0.000 1.313 16 Q CA 0.007 55.808 55.803 -0.004 0.000 1.053 16 Q CB 0.143 28.882 28.738 0.003 0.000 1.443 16 Q HN 0.340 nan 8.270 nan 0.000 0.576 17 G N 0.658 109.420 108.800 -0.063 0.000 2.855 17 G HA2 0.182 4.142 3.960 -0.001 0.000 0.248 17 G HA3 0.182 4.142 3.960 -0.001 0.000 0.248 17 G C 0.579 175.438 174.900 -0.068 0.000 1.243 17 G CA 0.016 45.057 45.100 -0.099 0.000 0.881 17 G HN 0.513 nan 8.290 nan 0.000 0.598 18 G N -1.317 107.432 108.800 -0.086 0.000 2.631 18 G HA2 0.611 4.571 3.960 -0.001 0.000 0.271 18 G HA3 0.611 4.571 3.960 -0.001 0.000 0.271 18 G C -0.144 174.695 174.900 -0.101 0.000 1.302 18 G CA 0.370 45.415 45.100 -0.092 0.000 1.002 18 G HN 1.465 nan 8.290 nan 0.000 0.519 19 A N -1.888 120.866 122.820 -0.110 0.000 2.381 19 A HA 0.598 4.918 4.320 -0.001 0.000 0.299 19 A C -0.856 176.680 177.584 -0.079 0.000 1.049 19 A CA -0.669 51.270 52.037 -0.163 0.000 0.715 19 A CB 0.581 19.504 19.000 -0.128 0.000 1.222 19 A HN 1.211 nan 8.150 nan 0.000 0.428 20 Y N 0.821 121.086 120.300 -0.059 0.000 3.168 20 Y HA -0.230 4.319 4.550 -0.001 0.000 0.207 20 Y C 1.660 177.440 175.900 -0.199 0.000 1.280 20 Y CA 1.542 59.602 58.100 -0.067 0.000 1.235 20 Y CB -1.539 36.905 38.460 -0.027 0.000 1.370 20 Y HN 2.369 nan 8.280 nan 0.000 0.537 21 G N -0.744 107.837 108.800 -0.365 0.000 2.184 21 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.264 21 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.264 21 G C 0.579 175.146 174.900 -0.555 0.000 0.975 21 G CA 0.176 44.637 45.100 -1.066 0.000 0.642 21 G HN 0.454 nan 8.290 nan 0.000 0.536 22 R N 0.709 121.066 120.500 -0.238 0.000 3.570 22 R HA 0.390 4.729 4.340 -0.001 0.000 0.233 22 R C 0.233 176.459 176.300 -0.123 0.000 1.492 22 R CA -0.269 55.750 56.100 -0.134 0.000 1.504 22 R CB -0.988 29.283 30.300 -0.047 0.000 1.314 22 R HN 0.304 nan 8.270 nan 0.000 0.687 23 c N 4.849 123.358 118.600 -0.151 0.000 2.634 23 c HA 0.115 4.685 4.570 -0.001 0.000 0.418 23 c C -1.381 172.659 174.090 -0.085 0.000 1.373 23 c CA -0.737 55.523 56.329 -0.115 0.000 1.756 23 c CB 0.430 42.878 42.510 -0.104 0.000 2.589 23 c HN 0.555 nan 8.230 nan 0.000 0.602 24 P HA -0.049 nan 4.420 nan 0.000 0.269 24 P C -0.559 176.701 177.300 -0.067 0.000 1.211 24 P CA 0.235 63.297 63.100 -0.063 0.000 0.781 24 P CB 0.382 32.048 31.700 -0.057 0.000 0.877 25 N N -0.163 118.495 118.700 -0.071 0.000 2.412 25 N HA 0.225 4.964 4.740 -0.001 0.000 0.258 25 N C 1.439 176.904 175.510 -0.075 0.000 1.236 25 N CA 1.505 54.504 53.050 -0.085 0.000 0.882 25 N CB -0.240 38.179 38.487 -0.112 0.000 1.066 25 N HN 0.781 nan 8.380 nan 0.000 0.465 26 G N 0.499 109.255 108.800 -0.073 0.000 2.213 26 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.236 26 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.236 26 G C 0.172 175.053 174.900 -0.031 0.000 0.991 26 G CA 0.374 45.444 45.100 -0.049 0.000 0.629 26 G HN 0.739 nan 8.290 nan 0.000 0.517 27 T N -1.854 112.672 114.554 -0.046 0.000 2.942 27 T HA 0.792 5.141 4.350 -0.001 0.000 0.289 27 T C -0.407 174.264 174.700 -0.050 0.000 1.044 27 T CA -0.401 61.671 62.100 -0.047 0.000 1.023 27 T CB 3.008 71.835 68.868 -0.069 0.000 1.123 27 T HN 0.650 nan 8.240 nan 0.000 0.512 28 R N 0.173 120.647 120.500 -0.044 0.000 2.725 28 R HA 0.641 4.981 4.340 -0.001 0.000 0.277 28 R C -0.821 175.471 176.300 -0.013 0.000 0.987 28 R CA -0.843 55.238 56.100 -0.032 0.000 0.901 28 R CB 1.938 32.219 30.300 -0.033 0.000 1.207 28 R HN 0.981 nan 8.270 nan 0.000 0.463 29 A N 3.891 126.734 122.820 0.038 0.000 2.548 29 A HA 0.113 4.433 4.320 -0.001 0.000 0.247 29 A C -0.046 177.619 177.584 0.134 0.000 1.067 29 A CA -0.235 51.876 52.037 0.122 0.000 0.757 29 A CB -0.047 19.140 19.000 0.312 0.000 0.996 29 A HN 0.586 nan 8.150 nan 0.000 0.504 30 L N 3.467 124.775 121.223 0.142 0.000 2.439 30 L HA 0.473 4.812 4.340 -0.001 0.000 0.269 30 L C 0.945 177.939 176.870 0.208 0.000 1.179 30 L CA 0.992 55.918 54.840 0.143 0.000 0.828 30 L CB 0.748 42.913 42.059 0.176 0.000 1.106 30 L HN 0.851 nan 8.230 nan 0.000 0.467 31 T N 1.311 115.963 114.554 0.164 0.000 2.943 31 T HA 0.422 4.772 4.350 -0.001 0.000 0.284 31 T C 1.274 176.074 174.700 0.165 0.000 1.015 31 T CA -0.220 62.000 62.100 0.200 0.000 1.042 31 T CB 1.270 70.238 68.868 0.168 0.000 1.055 31 T HN 0.744 nan 8.240 nan 0.000 0.500 32 V N 0.225 120.237 119.914 0.162 0.000 2.427 32 V HA 0.071 4.191 4.120 -0.001 0.000 0.248 32 V C 2.857 179.012 176.094 0.101 0.000 1.051 32 V CA 1.668 64.050 62.300 0.136 0.000 1.048 32 V CB -1.846 30.050 31.823 0.120 0.000 0.666 32 V HN 1.049 nan 8.190 nan 0.000 0.456 33 A N 0.406 123.279 122.820 0.088 0.000 1.978 33 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 33 A C 2.112 179.722 177.584 0.044 0.000 1.170 33 A CA 2.122 54.194 52.037 0.059 0.000 0.636 33 A CB -0.563 18.468 19.000 0.051 0.000 0.810 33 A HN 0.733 nan 8.150 nan 0.000 0.448 34 E N -1.018 119.212 120.200 0.050 0.000 2.060 34 E HA -0.059 4.290 4.350 -0.001 0.000 0.189 34 E C 1.912 178.528 176.600 0.027 0.000 0.974 34 E CA 0.853 57.267 56.400 0.023 0.000 0.808 34 E CB -0.216 29.492 29.700 0.013 0.000 0.768 34 E HN 0.467 nan 8.360 nan 0.000 0.453 35 L N 1.270 122.532 121.223 0.065 0.000 2.083 35 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 35 L C 2.199 179.101 176.870 0.052 0.000 1.083 35 L CA 1.655 56.534 54.840 0.065 0.000 0.752 35 L CB -0.232 41.904 42.059 0.128 0.000 0.899 35 L HN -0.115 nan 8.230 nan 0.000 0.433 36 R N -0.261 120.277 120.500 0.064 0.000 2.070 36 R HA -0.055 4.285 4.340 -0.001 0.000 0.233 36 R C 2.221 178.539 176.300 0.030 0.000 1.137 36 R CA 1.647 57.780 56.100 0.055 0.000 0.945 36 R CB -1.180 29.152 30.300 0.054 0.000 0.845 36 R HN 0.489 nan 8.270 nan 0.000 0.430 37 G N -0.264 108.547 108.800 0.018 0.000 2.471 37 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.219 37 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.219 37 G C 0.510 175.403 174.900 -0.012 0.000 1.125 37 G CA 0.149 45.250 45.100 0.003 0.000 0.775 37 G HN 0.233 nan 8.290 nan 0.000 0.548 38 N N 0.971 119.659 118.700 -0.020 0.000 2.602 38 N HA 0.407 5.146 4.740 -0.001 0.000 0.238 38 N C 1.416 176.902 175.510 -0.040 0.000 1.084 38 N CA 0.289 53.313 53.050 -0.043 0.000 0.952 38 N CB 1.062 39.508 38.487 -0.069 0.000 1.244 38 N HN 0.058 nan 8.380 nan 0.000 0.512 39 A N 3.919 126.720 122.820 -0.031 0.000 1.859 39 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 39 A C 1.766 179.329 177.584 -0.035 0.000 1.198 39 A CA 1.629 53.652 52.037 -0.024 0.000 0.629 39 A CB -0.506 18.483 19.000 -0.018 0.000 0.830 39 A HN 0.770 nan 8.150 nan 0.000 0.446 40 E N -0.383 119.788 120.200 -0.048 0.000 2.160 40 E HA -0.159 4.190 4.350 -0.001 0.000 0.195 40 E C 1.989 178.550 176.600 -0.066 0.000 0.991 40 E CA 0.892 57.259 56.400 -0.054 0.000 0.810 40 E CB -0.279 29.378 29.700 -0.071 0.000 0.742 40 E HN 0.602 nan 8.360 nan 0.000 0.466 41 L N 0.993 122.157 121.223 -0.099 0.000 1.994 41 L HA -0.259 4.081 4.340 -0.001 0.000 0.208 41 L C 2.398 179.176 176.870 -0.154 0.000 1.071 41 L CA 1.663 56.413 54.840 -0.149 0.000 0.745 41 L CB -0.292 41.667 42.059 -0.166 0.000 0.892 41 L HN 0.233 nan 8.230 nan 0.000 0.431 42 Q N -0.936 118.799 119.800 -0.110 0.000 2.045 42 Q HA -0.246 4.094 4.340 -0.001 0.000 0.206 42 Q C 1.959 177.922 176.000 -0.063 0.000 0.991 42 Q CA 2.504 58.260 55.803 -0.079 0.000 0.851 42 Q CB -0.352 28.390 28.738 0.006 0.000 0.911 42 Q HN 0.515 nan 8.270 nan 0.000 0.418 43 T N 0.335 114.868 114.554 -0.035 0.000 2.684 43 T HA -0.222 4.128 4.350 -0.001 0.000 0.267 43 T C 1.475 176.152 174.700 -0.038 0.000 1.036 43 T CA 1.573 63.659 62.100 -0.023 0.000 1.148 43 T CB -0.512 68.350 68.868 -0.011 0.000 0.863 43 T HN 0.378 nan 8.240 nan 0.000 0.436 44 Y N 1.609 121.795 120.300 -0.191 0.000 2.128 44 Y HA -0.138 4.411 4.550 -0.001 0.000 0.284 44 Y C 2.023 177.756 175.900 -0.279 0.000 1.154 44 Y CA 0.855 58.811 58.100 -0.240 0.000 1.149 44 Y CB -0.739 37.524 38.460 -0.328 0.000 0.976 44 Y HN 0.032 nan 8.280 nan 0.000 0.505 45 L N 1.049 121.998 121.223 -0.456 0.000 2.043 45 L HA -0.240 4.099 4.340 -0.001 0.000 0.212 45 L C 2.503 179.226 176.870 -0.246 0.000 1.075 45 L CA 1.804 56.322 54.840 -0.536 0.000 0.752 45 L CB -1.103 40.638 42.059 -0.530 0.000 0.891 45 L HN 0.263 nan 8.230 nan 0.000 0.432 46 R N -1.163 119.278 120.500 -0.097 0.000 2.159 46 R HA -0.157 4.183 4.340 -0.001 0.000 0.237 46 R C 1.908 178.160 176.300 -0.081 0.000 1.131 46 R CA 0.925 57.015 56.100 -0.016 0.000 0.982 46 R CB -0.157 30.144 30.300 0.000 0.000 0.868 46 R HN 0.532 nan 8.270 nan 0.000 0.453 47 Q N -0.322 119.376 119.800 -0.169 0.000 2.398 47 Q HA 0.000 4.340 4.340 -0.001 0.000 0.204 47 Q C 1.482 177.350 176.000 -0.219 0.000 0.932 47 Q CA 0.659 56.364 55.803 -0.164 0.000 0.916 47 Q CB 0.419 29.073 28.738 -0.141 0.000 1.024 47 Q HN 0.235 nan 8.270 nan 0.000 0.504 48 I N -0.077 120.277 120.570 -0.360 0.000 4.057 48 I HA 0.062 4.232 4.170 -0.001 0.000 0.334 48 I C -0.131 175.889 176.117 -0.162 0.000 1.308 48 I CA 0.498 61.591 61.300 -0.345 0.000 1.125 48 I CB 0.790 38.382 38.000 -0.680 0.000 1.034 48 I HN -0.227 nan 8.210 nan 0.000 0.401 49 T N 5.780 120.296 114.554 -0.063 0.000 2.727 49 T HA 0.318 4.667 4.350 -0.001 0.000 0.298 49 T C -2.472 172.315 174.700 0.145 0.000 0.942 49 T CA -1.060 61.133 62.100 0.154 0.000 0.997 49 T CB 0.628 69.716 68.868 0.367 0.000 0.917 49 T HN 0.138 nan 8.240 nan 0.000 0.487 50 P HA 0.204 nan 4.420 nan 0.000 0.274 50 P C 0.570 177.924 177.300 0.090 0.000 1.231 50 P CA -0.374 62.791 63.100 0.108 0.000 0.790 50 P CB 0.590 32.366 31.700 0.126 0.000 0.951 51 G N 0.792 109.603 108.800 0.018 0.000 2.562 51 G HA2 0.001 3.960 3.960 -0.001 0.000 0.233 51 G HA3 0.001 3.960 3.960 -0.001 0.000 0.233 51 G C -0.510 174.399 174.900 0.014 0.000 1.266 51 G CA -0.475 44.565 45.100 -0.101 0.000 0.852 51 G HN 0.630 nan 8.290 nan 0.000 0.581 52 W N -0.037 121.179 121.300 -0.140 0.000 5.271 52 W HA -0.191 4.469 4.660 -0.001 0.000 0.364 52 W C 0.640 177.247 176.519 0.147 0.000 1.342 52 W CA 0.585 57.851 57.345 -0.131 0.000 0.899 52 W CB -1.946 27.396 29.460 -0.196 0.000 2.450 52 W HN 0.495 nan 8.180 nan 0.000 1.508 53 S N 0.478 116.300 115.700 0.204 0.000 2.472 53 S HA 0.718 5.188 4.470 -0.001 0.000 0.303 53 S C -0.324 173.961 174.600 -0.524 0.000 1.099 53 S CA -0.832 57.277 58.200 -0.152 0.000 1.077 53 S CB 2.090 65.165 63.200 -0.207 0.000 1.031 53 S HN 0.205 nan 8.310 nan 0.000 0.487 54 I N 3.114 123.241 120.570 -0.738 0.000 2.404 54 I HA 0.547 4.716 4.170 -0.001 0.000 0.293 54 I C -1.769 173.774 176.117 -0.957 0.000 0.992 54 I CA -0.775 60.011 61.300 -0.857 0.000 1.149 54 I CB 0.762 38.211 38.000 -0.918 0.000 1.315 54 I HN 0.566 nan 8.210 nan 0.000 0.446 55 Y N 4.808 124.930 120.300 -0.296 0.000 2.429 55 Y HA 0.628 5.177 4.550 -0.001 0.000 0.342 55 Y C 0.676 176.398 175.900 -0.296 0.000 1.004 55 Y CA -0.924 56.966 58.100 -0.351 0.000 1.075 55 Y CB 1.855 39.911 38.460 -0.673 0.000 1.214 55 Y HN 0.560 nan 8.280 nan 0.000 0.455 56 G N 2.354 111.166 108.800 0.021 0.000 2.415 56 G HA2 0.541 4.500 3.960 -0.001 0.000 0.269 56 G HA3 0.541 4.500 3.960 -0.001 0.000 0.269 56 G C -1.215 173.725 174.900 0.067 0.000 1.209 56 G CA -0.206 44.983 45.100 0.149 0.000 0.835 56 G HN 0.374 nan 8.290 nan 0.000 0.534 57 L N 0.031 121.371 121.223 0.194 0.000 2.303 57 L HA 0.369 4.708 4.340 -0.001 0.000 0.256 57 L C 1.003 178.092 176.870 0.365 0.000 1.034 57 L CA -0.881 54.107 54.840 0.246 0.000 0.832 57 L CB 1.585 43.755 42.059 0.184 0.000 1.403 57 L HN 0.610 nan 8.230 nan 0.000 0.419 58 Y N 0.267 120.734 120.300 0.279 0.000 2.128 58 Y HA -0.208 4.342 4.550 -0.001 0.000 0.284 58 Y C 1.393 177.282 175.900 -0.018 0.000 1.154 58 Y CA 2.053 60.267 58.100 0.190 0.000 1.149 58 Y CB 0.152 38.706 38.460 0.156 0.000 0.976 58 Y HN 0.662 nan 8.280 nan 0.000 0.505 59 D N -0.502 119.882 120.400 -0.026 0.000 2.101 59 D HA 0.083 4.723 4.640 -0.001 0.000 0.286 59 D C 1.544 177.796 176.300 -0.079 0.000 1.145 59 D CA 0.959 54.884 54.000 -0.125 0.000 0.883 59 D CB -0.958 39.866 40.800 0.039 0.000 0.935 59 D HN 0.371 nan 8.370 nan 0.000 0.313 60 G N -0.659 108.148 108.800 0.011 0.000 2.935 60 G HA2 0.366 4.325 3.960 -0.001 0.000 0.157 60 G HA3 0.366 4.325 3.960 -0.001 0.000 0.157 60 G C -0.173 174.767 174.900 0.067 0.000 1.712 60 G CA 0.703 45.820 45.100 0.028 0.000 1.071 60 G HN 0.464 nan 8.290 nan 0.000 0.539 61 T N -3.827 110.769 114.554 0.071 0.000 2.816 61 T HA 0.513 4.862 4.350 -0.001 0.000 0.299 61 T C -1.842 172.914 174.700 0.092 0.000 1.230 61 T CA -0.596 61.538 62.100 0.057 0.000 1.007 61 T CB 2.135 71.005 68.868 0.003 0.000 1.289 61 T HN 0.489 nan 8.240 nan 0.000 0.508 62 Y N 0.771 121.014 120.300 -0.095 0.000 2.391 62 Y HA 0.689 5.239 4.550 -0.001 0.000 0.341 62 Y C -1.483 174.369 175.900 -0.080 0.000 0.965 62 Y CA -1.506 56.591 58.100 -0.005 0.000 1.067 62 Y CB 1.227 39.765 38.460 0.130 0.000 1.199 62 Y HN 0.716 nan 8.280 nan 0.000 0.450 63 L N 6.097 126.975 121.223 -0.576 0.000 2.296 63 L HA 0.606 4.945 4.340 -0.001 0.000 0.286 63 L C 0.934 177.562 176.870 -0.404 0.000 1.023 63 L CA -1.153 53.382 54.840 -0.508 0.000 0.812 63 L CB 1.352 43.096 42.059 -0.525 0.000 1.223 63 L HN 0.875 nan 8.230 nan 0.000 0.421 64 G N 1.650 110.431 108.800 -0.031 0.000 2.670 64 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.233 64 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.233 64 G C 0.863 175.720 174.900 -0.072 0.000 1.251 64 G CA -0.313 44.836 45.100 0.081 0.000 0.849 64 G HN 0.866 nan 8.290 nan 0.000 0.588 65 Q N 0.479 120.242 119.800 -0.062 0.000 2.522 65 Q HA -0.066 4.274 4.340 -0.001 0.000 0.216 65 Q C 2.141 177.967 176.000 -0.291 0.000 0.986 65 Q CA 1.898 57.620 55.803 -0.135 0.000 0.901 65 Q CB -0.865 27.828 28.738 -0.075 0.000 0.954 65 Q HN 0.610 nan 8.270 nan 0.000 0.502 66 A N -0.057 122.460 122.820 -0.505 0.000 1.898 66 A HA -0.043 4.276 4.320 -0.001 0.000 0.214 66 A C 1.213 178.189 177.584 -1.014 0.000 1.183 66 A CA 0.762 52.197 52.037 -1.003 0.000 0.622 66 A CB -0.593 17.281 19.000 -1.878 0.000 0.824 66 A HN 0.442 nan 8.150 nan 0.000 0.444 67 Y N -0.522 119.404 120.300 -0.623 0.000 2.529 67 Y HA 0.324 4.873 4.550 -0.001 0.000 0.290 67 Y C 1.827 177.552 175.900 -0.292 0.000 1.177 67 Y CA 0.425 58.277 58.100 -0.413 0.000 1.305 67 Y CB -0.091 38.190 38.460 -0.299 0.000 1.047 67 Y HN 0.449 nan 8.280 nan 0.000 0.522 68 G N -0.740 107.955 108.800 -0.175 0.000 2.157 68 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.239 68 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.239 68 G C 0.673 175.498 174.900 -0.126 0.000 0.982 68 G CA -0.022 44.999 45.100 -0.130 0.000 0.650 68 G HN 1.040 nan 8.290 nan 0.000 0.527 69 G N -0.459 108.218 108.800 -0.204 0.000 2.422 69 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.290 69 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.290 69 G C -0.081 174.642 174.900 -0.295 0.000 1.059 69 G CA 0.246 45.140 45.100 -0.343 0.000 1.242 69 G HN 1.159 nan 8.290 nan 0.000 0.520 70 I N 1.321 121.676 120.570 -0.358 0.000 2.377 70 I HA 0.437 4.607 4.170 -0.001 0.000 0.293 70 I C 0.800 176.838 176.117 -0.131 0.000 0.987 70 I CA -1.508 59.687 61.300 -0.176 0.000 1.185 70 I CB 1.618 39.542 38.000 -0.127 0.000 1.341 70 I HN 0.191 nan 8.210 nan 0.000 0.455 71 I N 6.500 127.093 120.570 0.038 0.000 2.307 71 I HA 0.205 4.375 4.170 -0.001 0.000 0.287 71 I C 0.406 176.560 176.117 0.063 0.000 1.054 71 I CA -0.246 61.140 61.300 0.144 0.000 1.218 71 I CB 0.389 38.514 38.000 0.208 0.000 1.398 71 I HN 0.427 nan 8.210 nan 0.000 0.475 72 K N 5.815 126.236 120.400 0.036 0.000 2.235 72 K HA 0.293 4.613 4.320 -0.001 0.000 0.266 72 K C -0.562 176.053 176.600 0.024 0.000 0.980 72 K CA -0.708 55.584 56.287 0.009 0.000 0.849 72 K CB 1.099 33.580 32.500 -0.032 0.000 1.098 72 K HN 0.352 nan 8.250 nan 0.000 0.445 73 D N 1.663 122.074 120.400 0.018 0.000 2.349 73 D HA 0.352 4.991 4.640 -0.001 0.000 0.239 73 D C -0.348 175.948 176.300 -0.007 0.000 1.315 73 D CA 0.490 54.497 54.000 0.011 0.000 0.937 73 D CB 0.802 41.605 40.800 0.004 0.000 1.133 73 D HN 0.753 nan 8.370 nan 0.000 0.489 74 A N -0.605 122.196 122.820 -0.032 0.000 2.549 74 A HA 0.462 4.781 4.320 -0.001 0.000 0.297 74 A C -2.937 174.578 177.584 -0.115 0.000 0.983 74 A CA -1.090 50.911 52.037 -0.060 0.000 0.654 74 A CB 0.128 19.100 19.000 -0.047 0.000 1.319 74 A HN 0.314 nan 8.150 nan 0.000 0.428 75 P HA 0.355 nan 4.420 nan 0.000 0.272 75 P C -2.554 174.538 177.300 -0.346 0.000 1.230 75 P CA -0.875 62.108 63.100 -0.196 0.000 0.788 75 P CB 0.005 31.611 31.700 -0.157 0.000 0.949 76 P HA -0.086 nan 4.420 nan 0.000 0.261 76 P C 0.825 177.656 177.300 -0.781 0.000 1.183 76 P CA 1.132 63.705 63.100 -0.879 0.000 0.761 76 P CB 0.026 31.312 31.700 -0.690 0.000 0.785 77 G N 3.124 111.205 108.800 -1.199 0.000 2.196 77 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.268 77 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.268 77 G C 1.082 175.427 174.900 -0.924 0.000 0.975 77 G CA 0.597 44.675 45.100 -1.703 0.000 0.648 77 G HN 0.716 nan 8.290 nan 0.000 0.538 78 A N 0.359 122.852 122.820 -0.545 0.000 1.872 78 A HA 0.391 4.711 4.320 -0.001 0.000 0.214 78 A C 2.686 180.178 177.584 -0.155 0.000 1.187 78 A CA 2.020 53.896 52.037 -0.267 0.000 0.614 78 A CB -0.932 17.950 19.000 -0.197 0.000 0.826 78 A HN 1.592 nan 8.150 nan 0.000 0.442 79 G N -1.656 107.090 108.800 -0.090 0.000 2.740 79 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.208 79 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.208 79 G C 0.848 175.965 174.900 0.360 0.000 1.148 79 G CA 0.383 45.579 45.100 0.160 0.000 0.795 79 G HN 0.349 nan 8.290 nan 0.000 0.526 80 F N 1.130 121.068 119.950 -0.020 0.000 2.558 80 F HA 0.108 4.634 4.527 -0.001 0.000 0.298 80 F C 2.631 178.443 175.800 0.019 0.000 1.119 80 F CA -0.804 57.209 58.000 0.022 0.000 1.451 80 F CB -0.468 38.547 39.000 0.025 0.000 1.091 80 F HN 0.297 nan 8.300 nan 0.000 0.563 81 I N -2.368 118.216 120.570 0.023 0.000 2.423 81 I HA -0.240 3.930 4.170 -0.001 0.000 0.254 81 I C 0.313 176.410 176.117 -0.034 0.000 1.151 81 I CA 0.956 62.180 61.300 -0.127 0.000 1.421 81 I CB -1.209 36.563 38.000 -0.380 0.000 1.079 81 I HN -0.167 nan 8.210 nan 0.000 0.431 82 Y N 1.575 121.999 120.300 0.206 0.000 2.309 82 Y HA 0.299 4.849 4.550 -0.001 0.000 0.327 82 Y C 1.799 177.649 175.900 -0.083 0.000 1.172 82 Y CA -0.738 57.427 58.100 0.108 0.000 1.280 82 Y CB 0.447 38.911 38.460 0.007 0.000 1.234 82 Y HN -0.053 nan 8.280 nan 0.000 0.512 83 R N 0.950 121.317 120.500 -0.223 0.000 2.112 83 R HA -0.163 4.177 4.340 -0.001 0.000 0.242 83 R C 0.081 176.127 176.300 -0.424 0.000 1.137 83 R CA 1.557 57.105 56.100 -0.921 0.000 0.944 83 R CB 0.038 30.022 30.300 -0.528 0.000 0.857 83 R HN 0.645 nan 8.270 nan 0.000 0.435 84 E N 1.485 121.638 120.200 -0.078 0.000 2.152 84 E HA 0.106 4.456 4.350 -0.001 0.000 0.285 84 E C -1.161 175.483 176.600 0.074 0.000 1.043 84 E CA 0.085 56.527 56.400 0.069 0.000 0.839 84 E CB 1.618 31.517 29.700 0.331 0.000 1.069 84 E HN 0.244 nan 8.360 nan 0.000 0.399 85 T N 4.024 118.583 114.554 0.008 0.000 2.797 85 T HA 0.359 4.708 4.350 -0.001 0.000 0.279 85 T C -0.138 174.625 174.700 0.105 0.000 0.991 85 T CA -0.614 61.482 62.100 -0.007 0.000 0.979 85 T CB 0.353 69.150 68.868 -0.117 0.000 0.943 85 T HN 0.137 nan 8.240 nan 0.000 0.444 86 F N 2.198 122.125 119.950 -0.038 0.000 2.467 86 F HA 0.375 4.901 4.527 -0.001 0.000 0.362 86 F C 0.705 176.363 175.800 -0.237 0.000 1.090 86 F CA -1.654 56.236 58.000 -0.183 0.000 1.202 86 F CB -0.393 38.590 39.000 -0.028 0.000 1.113 86 F HN 0.503 nan 8.300 nan 0.000 0.541 87 c N 5.103 123.556 118.600 -0.246 0.000 2.707 87 c HA 0.818 5.388 4.570 -0.001 0.000 0.313 87 c C 0.097 173.994 174.090 -0.322 0.000 1.209 87 c CA -1.080 55.122 56.329 -0.211 0.000 1.635 87 c CB 1.450 43.859 42.510 -0.169 0.000 2.206 87 c HN 0.724 nan 8.230 nan 0.000 0.485 88 I N -0.449 120.015 120.570 -0.178 0.000 2.646 88 I HA 0.703 4.873 4.170 -0.001 0.000 0.299 88 I C 0.032 176.102 176.117 -0.079 0.000 1.036 88 I CA -0.233 60.974 61.300 -0.155 0.000 1.074 88 I CB 1.994 39.920 38.000 -0.123 0.000 1.258 88 I HN 0.694 nan 8.210 nan 0.000 0.430 89 T N 0.210 114.736 114.554 -0.048 0.000 2.832 89 T HA 0.201 4.550 4.350 -0.001 0.000 0.296 89 T C 1.284 176.048 174.700 0.107 0.000 0.968 89 T CA -0.035 62.077 62.100 0.020 0.000 1.107 89 T CB 0.986 69.877 68.868 0.037 0.000 0.916 89 T HN 0.844 nan 8.240 nan 0.000 0.517 90 T N 1.269 115.901 114.554 0.130 0.000 2.929 90 T HA -0.004 4.346 4.350 -0.001 0.000 0.271 90 T C 0.836 175.765 174.700 0.382 0.000 1.085 90 T CA 0.263 62.500 62.100 0.228 0.000 1.125 90 T CB -0.374 68.561 68.868 0.111 0.000 0.874 90 T HN 0.716 nan 8.240 nan 0.000 0.494 91 I N 1.359 122.135 120.570 0.343 0.000 2.304 91 I HA 0.430 4.599 4.170 -0.001 0.000 0.291 91 I C -1.123 175.229 176.117 0.392 0.000 1.018 91 I CA -1.404 60.146 61.300 0.418 0.000 1.260 91 I CB 0.728 38.950 38.000 0.370 0.000 1.390 91 I HN 0.130 nan 8.210 nan 0.000 0.475 92 Y N 8.418 128.833 120.300 0.193 0.000 2.352 92 Y HA 0.456 5.006 4.550 -0.001 0.000 0.339 92 Y C -0.830 175.109 175.900 0.065 0.000 0.992 92 Y CA -1.251 56.954 58.100 0.175 0.000 1.100 92 Y CB 1.146 39.820 38.460 0.356 0.000 1.192 92 Y HN 0.366 nan 8.280 nan 0.000 0.458 93 K N 5.474 125.682 120.400 -0.320 0.000 2.257 93 K HA 0.184 4.503 4.320 -0.001 0.000 0.270 93 K C 0.849 177.059 176.600 -0.651 0.000 1.098 93 K CA -0.022 56.056 56.287 -0.349 0.000 0.943 93 K CB 0.879 33.287 32.500 -0.152 0.000 1.316 93 K HN 0.852 nan 8.250 nan 0.000 0.447 94 T N 0.486 114.723 114.554 -0.529 0.000 2.720 94 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 94 T C 1.383 175.949 174.700 -0.223 0.000 1.037 94 T CA 1.804 63.665 62.100 -0.398 0.000 1.144 94 T CB -0.069 68.717 68.868 -0.137 0.000 0.864 94 T HN 0.868 nan 8.240 nan 0.000 0.444 95 G N 0.723 109.433 108.800 -0.151 0.000 2.195 95 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.246 95 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.246 95 G C 0.087 174.960 174.900 -0.044 0.000 0.984 95 G CA 0.344 45.395 45.100 -0.081 0.000 0.633 95 G HN 0.700 nan 8.290 nan 0.000 0.525 96 Q N 1.297 121.070 119.800 -0.046 0.000 2.421 96 Q HA 0.446 4.785 4.340 -0.001 0.000 0.255 96 Q C -1.992 174.008 176.000 -0.000 0.000 1.013 96 Q CA -1.075 54.717 55.803 -0.019 0.000 0.895 96 Q CB 0.589 29.305 28.738 -0.036 0.000 1.271 96 Q HN 0.265 nan 8.270 nan 0.000 0.460 97 P HA -0.009 nan 4.420 nan 0.000 0.268 97 P C -1.014 176.317 177.300 0.052 0.000 1.208 97 P CA 0.185 63.302 63.100 0.028 0.000 0.777 97 P CB 0.558 32.270 31.700 0.020 0.000 0.875 98 A N 2.038 124.889 122.820 0.052 0.000 2.215 98 A HA 0.276 4.596 4.320 -0.001 0.000 0.208 98 A C 1.034 178.660 177.584 0.070 0.000 1.296 98 A CA 0.423 52.511 52.037 0.086 0.000 0.918 98 A CB -1.423 17.642 19.000 0.108 0.000 0.806 98 A HN 0.644 nan 8.150 nan 0.000 0.490 99 A N -0.013 122.816 122.820 0.015 0.000 2.475 99 A HA 0.331 4.650 4.320 -0.001 0.000 0.239 99 A C 0.154 177.606 177.584 -0.220 0.000 1.087 99 A CA 0.249 52.210 52.037 -0.127 0.000 0.779 99 A CB -0.010 18.846 19.000 -0.241 0.000 1.036 99 A HN 0.541 nan 8.150 nan 0.000 0.506 100 D N -0.768 119.486 120.400 -0.243 0.000 2.225 100 D HA 0.515 5.154 4.640 -0.001 0.000 0.248 100 D C -0.622 175.508 176.300 -0.283 0.000 1.096 100 D CA 0.081 54.018 54.000 -0.104 0.000 0.863 100 D CB 0.344 41.169 40.800 0.043 0.000 1.156 100 D HN 0.570 nan 8.370 nan 0.000 0.450 101 H N 1.635 120.735 119.070 0.050 0.000 2.768 101 H HA 0.543 5.098 4.556 -0.001 0.000 0.371 101 H C -0.969 174.271 175.328 -0.146 0.000 1.151 101 H CA -0.807 55.165 56.048 -0.125 0.000 1.165 101 H CB 1.204 30.858 29.762 -0.179 0.000 1.722 101 H HN 0.459 nan 8.280 nan 0.000 0.543 102 Y N -1.039 118.989 120.300 -0.454 0.000 2.705 102 Y HA 0.709 5.259 4.550 -0.001 0.000 0.332 102 Y C -2.147 173.122 175.900 -1.051 0.000 1.221 102 Y CA -1.508 56.204 58.100 -0.646 0.000 1.059 102 Y CB 1.230 39.218 38.460 -0.786 0.000 1.298 102 Y HN 0.524 nan 8.280 nan 0.000 0.459 103 Y N -0.108 120.143 120.300 -0.081 0.000 2.441 103 Y HA 0.677 5.227 4.550 -0.001 0.000 0.334 103 Y C -0.611 175.277 175.900 -0.019 0.000 1.061 103 Y CA -1.138 56.914 58.100 -0.079 0.000 1.032 103 Y CB 2.517 40.926 38.460 -0.085 0.000 1.266 103 Y HN 0.730 nan 8.280 nan 0.000 0.441 104 S N 2.704 118.472 115.700 0.114 0.000 2.638 104 S HA 0.541 5.010 4.470 -0.001 0.000 0.298 104 S C -0.200 174.444 174.600 0.074 0.000 1.111 104 S CA -1.050 57.201 58.200 0.085 0.000 1.027 104 S CB 1.339 64.592 63.200 0.089 0.000 1.064 104 S HN 0.635 nan 8.310 nan 0.000 0.525 105 K N -0.992 119.442 120.400 0.056 0.000 3.446 105 K HA -0.115 4.204 4.320 -0.001 0.000 0.312 105 K C -0.116 176.521 176.600 0.062 0.000 1.329 105 K CA 0.814 57.132 56.287 0.051 0.000 0.935 105 K CB -2.647 29.880 32.500 0.044 0.000 1.281 105 K HN 0.736 nan 8.250 nan 0.000 0.457 106 V N -1.466 118.497 119.914 0.082 0.000 2.644 106 V HA 0.698 4.817 4.120 -0.001 0.000 0.295 106 V C 0.719 176.916 176.094 0.171 0.000 1.053 106 V CA -0.452 61.923 62.300 0.124 0.000 0.987 106 V CB 1.961 33.877 31.823 0.155 0.000 1.006 106 V HN 0.137 nan 8.190 nan 0.000 0.472 107 T N 2.905 117.557 114.554 0.163 0.000 2.952 107 T HA 0.784 5.133 4.350 -0.001 0.000 0.286 107 T C 0.035 174.806 174.700 0.120 0.000 1.024 107 T CA 0.028 62.200 62.100 0.119 0.000 1.029 107 T CB 1.653 70.523 68.868 0.005 0.000 1.094 107 T HN 1.333 nan 8.240 nan 0.000 0.515 108 A N 1.919 124.747 122.820 0.013 0.000 2.292 108 A HA 0.780 5.100 4.320 -0.001 0.000 0.319 108 A C 0.385 177.838 177.584 -0.218 0.000 1.206 108 A CA -0.560 51.306 52.037 -0.284 0.000 0.835 108 A CB 0.279 19.221 19.000 -0.096 0.000 1.164 108 A HN 0.951 nan 8.150 nan 0.000 0.505 109 T N -1.026 113.362 114.554 -0.276 0.000 2.754 109 T HA 0.670 5.019 4.350 -0.001 0.000 0.296 109 T C -0.146 174.528 174.700 -0.043 0.000 1.205 109 T CA -0.955 61.078 62.100 -0.112 0.000 1.009 109 T CB 0.771 69.541 68.868 -0.163 0.000 1.368 109 T HN 0.824 nan 8.240 nan 0.000 0.509 110 R N 0.551 121.090 120.500 0.065 0.000 3.059 110 R HA -0.112 4.228 4.340 -0.001 0.000 0.251 110 R C -0.337 176.055 176.300 0.154 0.000 0.886 110 R CA -0.003 56.151 56.100 0.090 0.000 0.634 110 R CB -1.795 28.496 30.300 -0.015 0.000 1.282 110 R HN 0.585 nan 8.270 nan 0.000 0.487 111 L N 1.502 122.796 121.223 0.119 0.000 2.482 111 L HA 0.262 4.601 4.340 -0.001 0.000 0.273 111 L C 0.356 177.268 176.870 0.070 0.000 1.228 111 L CA 0.014 54.862 54.840 0.014 0.000 0.827 111 L CB 0.332 42.264 42.059 -0.211 0.000 1.099 111 L HN 0.321 nan 8.230 nan 0.000 0.494 112 L N 1.493 122.718 121.223 0.003 0.000 2.592 112 L HA 0.857 5.197 4.340 -0.001 0.000 0.258 112 L C -1.452 175.356 176.870 -0.103 0.000 0.926 112 L CA -0.625 54.163 54.840 -0.087 0.000 0.885 112 L CB 1.581 43.453 42.059 -0.311 0.000 1.380 112 L HN 0.560 nan 8.230 nan 0.000 0.415 113 A N 2.341 125.107 122.820 -0.090 0.000 2.459 113 A HA 0.900 5.219 4.320 -0.001 0.000 0.296 113 A C -0.478 177.064 177.584 -0.071 0.000 1.039 113 A CA -0.067 51.929 52.037 -0.067 0.000 0.698 113 A CB 1.361 20.346 19.000 -0.024 0.000 1.261 113 A HN 0.919 nan 8.150 nan 0.000 0.405 114 S N 0.419 116.072 115.700 -0.080 0.000 2.495 114 S HA 0.550 5.020 4.470 -0.001 0.000 0.273 114 S C 1.159 175.715 174.600 -0.072 0.000 1.156 114 S CA 0.177 58.330 58.200 -0.079 0.000 1.032 114 S CB 0.468 63.612 63.200 -0.093 0.000 1.160 114 S HN 0.763 nan 8.310 nan 0.000 0.489 115 T N 2.023 116.519 114.554 -0.097 0.000 3.440 115 T HA 0.116 4.465 4.350 -0.001 0.000 0.209 115 T C 0.408 174.974 174.700 -0.223 0.000 0.906 115 T CA 0.291 62.317 62.100 -0.123 0.000 1.757 115 T CB -0.599 68.199 68.868 -0.118 0.000 1.568 115 T HN 0.327 nan 8.240 nan 0.000 0.454 116 N N 2.095 120.584 118.700 -0.353 0.000 3.254 116 N HA 0.412 5.151 4.740 -0.001 0.000 0.308 116 N C -0.652 174.614 175.510 -0.405 0.000 1.281 116 N CA 0.041 52.640 53.050 -0.752 0.000 1.212 116 N CB 0.100 38.113 38.487 -0.789 0.000 1.478 116 N HN 0.111 nan 8.380 nan 0.000 0.548 117 S N -0.525 115.097 115.700 -0.131 0.000 2.880 117 S HA 0.478 4.948 4.470 -0.001 0.000 0.308 117 S C -0.775 173.843 174.600 0.029 0.000 1.195 117 S CA -0.892 57.304 58.200 -0.008 0.000 0.866 117 S CB 1.252 64.403 63.200 -0.082 0.000 1.254 117 S HN 0.459 nan 8.310 nan 0.000 0.571 118 R N 0.937 121.386 120.500 -0.085 0.000 2.582 118 R HA 0.536 4.875 4.340 -0.001 0.000 0.271 118 R C -0.665 175.588 176.300 -0.077 0.000 1.078 118 R CA -0.476 55.553 56.100 -0.118 0.000 1.127 118 R CB -0.007 30.121 30.300 -0.287 0.000 1.038 118 R HN 0.403 nan 8.270 nan 0.000 0.500 119 L N 1.581 122.802 121.223 -0.004 0.000 2.307 119 L HA 0.438 4.777 4.340 -0.001 0.000 0.282 119 L C -1.192 175.700 176.870 0.036 0.000 1.051 119 L CA -0.074 54.789 54.840 0.038 0.000 0.804 119 L CB 1.327 43.479 42.059 0.155 0.000 1.197 119 L HN 0.824 nan 8.230 nan 0.000 0.431 120 c N 3.123 121.736 118.600 0.021 0.000 3.108 120 c HA 1.031 5.600 4.570 -0.001 0.000 0.321 120 c C -0.093 174.064 174.090 0.111 0.000 1.357 120 c CA -0.273 56.112 56.329 0.092 0.000 1.562 120 c CB 1.360 43.938 42.510 0.112 0.000 2.003 120 c HN 1.161 nan 8.230 nan 0.000 0.460 121 A N 0.083 122.959 122.820 0.093 0.000 2.604 121 A HA 0.758 5.077 4.320 -0.001 0.000 0.295 121 A C -1.833 175.494 177.584 -0.428 0.000 1.067 121 A CA -0.288 51.652 52.037 -0.162 0.000 0.683 121 A CB 0.846 19.633 19.000 -0.356 0.000 1.281 121 A HN 0.767 nan 8.150 nan 0.000 0.407 122 V N 1.426 120.971 119.914 -0.615 0.000 2.384 122 V HA 0.487 4.606 4.120 -0.001 0.000 0.287 122 V C -1.110 174.526 176.094 -0.763 0.000 1.020 122 V CA -0.194 61.632 62.300 -0.790 0.000 0.850 122 V CB 0.862 32.180 31.823 -0.842 0.000 0.987 122 V HN 0.642 nan 8.190 nan 0.000 0.436 123 F N 4.085 123.835 119.950 -0.335 0.000 2.404 123 F HA 0.533 5.060 4.527 -0.001 0.000 0.358 123 F C 0.229 175.901 175.800 -0.213 0.000 1.120 123 F CA -0.473 57.403 58.000 -0.206 0.000 1.144 123 F CB 1.460 40.367 39.000 -0.154 0.000 1.133 123 F HN 0.165 nan 8.300 nan 0.000 0.495 124 V N 4.780 124.680 119.914 -0.023 0.000 2.459 124 V HA 0.499 4.618 4.120 -0.001 0.000 0.295 124 V C -0.213 175.886 176.094 0.008 0.000 1.029 124 V CA -0.995 61.280 62.300 -0.041 0.000 0.874 124 V CB 1.819 33.596 31.823 -0.077 0.000 0.985 124 V HN 0.659 nan 8.190 nan 0.000 0.438 125 R N 3.311 123.817 120.500 0.010 0.000 2.387 125 R HA 0.362 4.701 4.340 -0.001 0.000 0.314 125 R C 0.221 176.527 176.300 0.011 0.000 0.958 125 R CA -0.231 55.883 56.100 0.023 0.000 0.846 125 R CB 0.895 31.218 30.300 0.039 0.000 1.147 125 R HN 1.025 nan 8.270 nan 0.000 0.447 126 D N 2.448 122.853 120.400 0.008 0.000 2.839 126 D HA -0.265 4.374 4.640 -0.001 0.000 0.229 126 D C 0.674 176.973 176.300 -0.001 0.000 1.170 126 D CA 1.581 55.583 54.000 0.003 0.000 0.698 126 D CB -0.993 39.812 40.800 0.008 0.000 1.067 126 D HN 0.943 nan 8.370 nan 0.000 0.422 127 G N -0.912 107.884 108.800 -0.007 0.000 2.799 127 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.200 127 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.200 127 G C 0.106 175.002 174.900 -0.007 0.000 1.206 127 G CA 0.082 45.178 45.100 -0.008 0.000 0.827 127 G HN 0.950 nan 8.290 nan 0.000 0.511 128 Q N 1.618 121.418 119.800 0.001 0.000 2.392 128 Q HA 0.645 4.984 4.340 -0.001 0.000 0.262 128 Q C -0.340 175.654 176.000 -0.010 0.000 1.003 128 Q CA 0.415 56.222 55.803 0.007 0.000 0.888 128 Q CB 0.987 29.734 28.738 0.015 0.000 1.260 128 Q HN 0.232 nan 8.270 nan 0.000 0.435 129 S N 2.006 117.708 115.700 0.003 0.000 2.505 129 S HA 0.117 4.586 4.470 -0.001 0.000 0.276 129 S C 0.738 175.307 174.600 -0.052 0.000 1.274 129 S CA -0.792 57.373 58.200 -0.057 0.000 1.053 129 S CB 1.396 64.636 63.200 0.067 0.000 0.919 129 S HN 0.558 nan 8.310 nan 0.000 0.490 130 V N 3.162 123.004 119.914 -0.120 0.000 2.795 130 V HA 0.384 4.503 4.120 -0.001 0.000 0.243 130 V C 0.394 176.331 176.094 -0.261 0.000 1.069 130 V CA 0.693 62.916 62.300 -0.128 0.000 1.089 130 V CB -0.259 31.514 31.823 -0.083 0.000 0.756 130 V HN 0.778 nan 8.190 nan 0.000 0.471 131 I N -1.825 118.555 120.570 -0.316 0.000 2.890 131 I HA 0.598 4.768 4.170 -0.001 0.000 0.301 131 I C -0.686 175.254 176.117 -0.295 0.000 1.579 131 I CA 0.056 61.162 61.300 -0.324 0.000 0.959 131 I CB 1.652 39.297 38.000 -0.593 0.000 1.368 131 I HN 0.068 nan 8.210 nan 0.000 0.536 132 G N 3.133 111.819 108.800 -0.190 0.000 2.448 132 G HA2 0.890 4.850 3.960 -0.001 0.000 0.324 132 G HA3 0.890 4.850 3.960 -0.001 0.000 0.324 132 G C -1.680 173.330 174.900 0.184 0.000 1.203 132 G CA -0.209 44.824 45.100 -0.112 0.000 0.954 132 G HN 0.901 nan 8.290 nan 0.000 0.480 133 A N 0.195 123.215 122.820 0.333 0.000 2.414 133 A HA 0.771 5.090 4.320 -0.001 0.000 0.306 133 A C -0.626 177.152 177.584 0.322 0.000 1.054 133 A CA -0.525 51.733 52.037 0.368 0.000 0.724 133 A CB 1.316 20.567 19.000 0.417 0.000 1.267 133 A HN 0.996 nan 8.150 nan 0.000 0.418 134 c N 0.425 119.203 118.600 0.297 0.000 2.971 134 c HA 1.002 5.571 4.570 -0.001 0.000 0.310 134 c C 0.192 174.373 174.090 0.152 0.000 1.285 134 c CA 0.020 56.439 56.329 0.150 0.000 1.593 134 c CB 1.630 44.079 42.510 -0.101 0.000 2.076 134 c HN 1.433 nan 8.230 nan 0.000 0.472 135 A N 1.170 124.059 122.820 0.115 0.000 2.488 135 A HA 0.808 5.127 4.320 -0.001 0.000 0.295 135 A C -0.933 176.750 177.584 0.165 0.000 1.045 135 A CA -0.138 52.021 52.037 0.203 0.000 0.703 135 A CB 1.506 20.683 19.000 0.295 0.000 1.271 135 A HN 0.989 nan 8.150 nan 0.000 0.400 136 S N 3.057 118.792 115.700 0.058 0.000 2.538 136 S HA 0.783 5.252 4.470 -0.001 0.000 0.288 136 S C -2.433 171.964 174.600 -0.337 0.000 1.108 136 S CA -1.301 56.773 58.200 -0.210 0.000 0.971 136 S CB 1.978 65.137 63.200 -0.068 0.000 1.041 136 S HN 0.471 nan 8.310 nan 0.000 0.483 137 P HA 0.146 nan 4.420 nan 0.000 0.255 137 P C 0.112 177.066 177.300 -0.577 0.000 1.248 137 P CA 0.231 62.942 63.100 -0.649 0.000 0.807 137 P CB -0.102 31.033 31.700 -0.941 0.000 1.150 138 Y N 1.340 121.555 120.300 -0.141 0.000 2.436 138 Y HA 0.146 4.695 4.550 -0.001 0.000 0.288 138 Y C 1.446 177.332 175.900 -0.023 0.000 1.112 138 Y CA 0.140 58.194 58.100 -0.076 0.000 1.220 138 Y CB 0.180 38.585 38.460 -0.091 0.000 1.073 138 Y HN 0.122 nan 8.280 nan 0.000 0.552 139 E N -1.731 118.538 120.200 0.115 0.000 2.447 139 E HA 0.576 4.926 4.350 -0.001 0.000 0.279 139 E C -0.460 176.223 176.600 0.138 0.000 1.053 139 E CA -0.885 55.586 56.400 0.118 0.000 0.840 139 E CB 1.871 31.647 29.700 0.127 0.000 1.409 139 E HN 0.088 nan 8.360 nan 0.000 0.461 140 G N 0.199 109.098 108.800 0.165 0.000 2.570 140 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.686 140 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.686 140 G C -0.061 174.970 174.900 0.217 0.000 1.257 140 G CA -0.061 45.175 45.100 0.227 0.000 0.846 140 G HN 0.663 nan 8.290 nan 0.000 0.627 141 R N -0.569 120.106 120.500 0.291 0.000 2.148 141 R HA 0.083 4.422 4.340 -0.001 0.000 0.227 141 R C 1.164 177.573 176.300 0.182 0.000 1.103 141 R CA 1.982 58.229 56.100 0.245 0.000 0.983 141 R CB -0.293 30.207 30.300 0.334 0.000 0.874 141 R HN 0.608 nan 8.270 nan 0.000 0.451 142 Y N 1.090 121.448 120.300 0.095 0.000 2.801 142 Y HA 0.276 4.826 4.550 -0.001 0.000 0.318 142 Y C 0.800 176.757 175.900 0.095 0.000 1.073 142 Y CA -0.799 57.354 58.100 0.089 0.000 1.360 142 Y CB -0.155 38.368 38.460 0.104 0.000 1.220 142 Y HN 0.093 nan 8.280 nan 0.000 0.536 143 R N -1.112 119.502 120.500 0.190 0.000 2.193 143 R HA -0.125 4.215 4.340 -0.001 0.000 0.229 143 R C 0.597 176.964 176.300 0.111 0.000 1.110 143 R CA 1.647 57.824 56.100 0.128 0.000 0.988 143 R CB -0.078 30.265 30.300 0.072 0.000 0.871 143 R HN 0.226 nan 8.270 nan 0.000 0.458 144 D N 1.128 121.581 120.400 0.088 0.000 2.194 144 D HA 0.004 4.644 4.640 -0.001 0.000 0.204 144 D C 1.724 178.075 176.300 0.085 0.000 0.964 144 D CA 0.996 55.034 54.000 0.064 0.000 0.846 144 D CB 0.054 40.866 40.800 0.021 0.000 0.962 144 D HN 0.320 nan 8.370 nan 0.000 0.490 145 M N -0.187 119.485 119.600 0.120 0.000 2.659 145 M HA -0.052 4.427 4.480 -0.001 0.000 0.243 145 M C 1.621 177.977 176.300 0.093 0.000 1.111 145 M CA 0.085 55.450 55.300 0.109 0.000 1.070 145 M CB -0.045 32.652 32.600 0.162 0.000 1.525 145 M HN 0.011 nan 8.290 nan 0.000 0.517 146 Y N 1.766 122.090 120.300 0.041 0.000 2.070 146 Y HA -0.331 4.218 4.550 -0.001 0.000 0.280 146 Y C 1.888 177.790 175.900 0.004 0.000 1.148 146 Y CA 2.371 60.480 58.100 0.014 0.000 1.125 146 Y CB -0.464 37.971 38.460 -0.041 0.000 0.975 146 Y HN 0.218 nan 8.280 nan 0.000 0.492 147 D N -0.256 120.044 120.400 -0.167 0.000 2.190 147 D HA -0.221 4.419 4.640 -0.001 0.000 0.200 147 D C 2.060 178.226 176.300 -0.224 0.000 0.992 147 D CA 1.526 55.386 54.000 -0.233 0.000 0.854 147 D CB -0.324 40.458 40.800 -0.030 0.000 0.936 147 D HN 0.515 nan 8.370 nan 0.000 0.462 148 A N -0.306 122.431 122.820 -0.138 0.000 1.835 148 A HA -0.016 4.303 4.320 -0.001 0.000 0.213 148 A C 2.325 179.847 177.584 -0.103 0.000 1.210 148 A CA 0.819 52.802 52.037 -0.089 0.000 0.605 148 A CB -0.906 18.072 19.000 -0.036 0.000 0.860 148 A HN 0.267 nan 8.150 nan 0.000 0.447 149 L N 0.235 121.400 121.223 -0.096 0.000 2.021 149 L HA -0.317 4.022 4.340 -0.001 0.000 0.215 149 L C 2.853 179.671 176.870 -0.088 0.000 1.074 149 L CA 2.221 57.028 54.840 -0.055 0.000 0.760 149 L CB -0.679 41.379 42.059 -0.002 0.000 0.889 149 L HN 0.583 nan 8.230 nan 0.000 0.433 150 R N 0.277 120.618 120.500 -0.265 0.000 2.105 150 R HA -0.192 4.147 4.340 -0.001 0.000 0.239 150 R C 2.241 178.506 176.300 -0.059 0.000 1.135 150 R CA 1.443 57.412 56.100 -0.218 0.000 0.967 150 R CB -0.635 29.358 30.300 -0.512 0.000 0.861 150 R HN 0.298 nan 8.270 nan 0.000 0.442 151 R N 0.198 120.645 120.500 -0.088 0.000 2.096 151 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 151 R C 2.171 178.515 176.300 0.073 0.000 1.127 151 R CA 1.285 57.374 56.100 -0.018 0.000 0.968 151 R CB -0.391 29.877 30.300 -0.053 0.000 0.861 151 R HN 0.182 nan 8.270 nan 0.000 0.440 152 L N 0.754 122.010 121.223 0.055 0.000 2.209 152 L HA -0.001 4.338 4.340 -0.001 0.000 0.207 152 L C 1.922 178.872 176.870 0.132 0.000 1.094 152 L CA 1.243 56.136 54.840 0.088 0.000 0.790 152 L CB -0.382 41.715 42.059 0.063 0.000 0.932 152 L HN 0.163 nan 8.230 nan 0.000 0.447 153 L N -1.544 119.756 121.223 0.128 0.000 2.042 153 L HA -0.290 4.049 4.340 -0.001 0.000 0.210 153 L C 2.510 179.484 176.870 0.174 0.000 1.076 153 L CA 1.851 56.788 54.840 0.161 0.000 0.749 153 L CB -0.404 41.734 42.059 0.132 0.000 0.893 153 L HN 0.399 nan 8.230 nan 0.000 0.432 154 Y N -0.356 119.971 120.300 0.046 0.000 2.145 154 Y HA -0.321 4.228 4.550 -0.001 0.000 0.286 154 Y C 2.655 178.624 175.900 0.116 0.000 1.145 154 Y CA 1.897 60.028 58.100 0.052 0.000 1.148 154 Y CB -0.173 38.291 38.460 0.006 0.000 0.981 154 Y HN 0.106 nan 8.280 nan 0.000 0.507 155 M N 0.826 120.606 119.600 0.300 0.000 2.117 155 M HA -0.164 4.316 4.480 -0.001 0.000 0.262 155 M C 2.148 178.505 176.300 0.095 0.000 1.065 155 M CA 2.174 57.595 55.300 0.202 0.000 1.114 155 M CB -0.916 31.792 32.600 0.180 0.000 1.361 155 M HN 0.567 nan 8.290 nan 0.000 0.408 156 I N -2.645 117.992 120.570 0.111 0.000 2.676 156 I HA -0.212 3.957 4.170 -0.001 0.000 0.259 156 I C 2.368 178.527 176.117 0.069 0.000 1.194 156 I CA 1.004 62.359 61.300 0.093 0.000 1.473 156 I CB -1.107 36.972 38.000 0.132 0.000 1.096 156 I HN 0.162 nan 8.210 nan 0.000 0.443 157 Y N 1.700 121.959 120.300 -0.069 0.000 2.153 157 Y HA -0.153 4.397 4.550 -0.001 0.000 0.289 157 Y C 2.664 178.465 175.900 -0.164 0.000 1.127 157 Y CA 1.707 59.729 58.100 -0.130 0.000 1.131 157 Y CB -0.093 38.255 38.460 -0.186 0.000 0.995 157 Y HN -0.045 nan 8.280 nan 0.000 0.505 158 M N 0.474 120.039 119.600 -0.058 0.000 2.082 158 M HA -0.144 4.336 4.480 -0.001 0.000 0.258 158 M C 1.044 177.272 176.300 -0.120 0.000 1.069 158 M CA 1.600 56.820 55.300 -0.132 0.000 1.102 158 M CB -1.616 30.886 32.600 -0.163 0.000 1.336 158 M HN 0.342 nan 8.290 nan 0.000 0.404 159 S N -0.543 115.115 115.700 -0.069 0.000 2.585 159 S HA 0.541 5.010 4.470 -0.001 0.000 0.277 159 S C 0.752 175.311 174.600 -0.067 0.000 1.241 159 S CA -0.604 57.567 58.200 -0.048 0.000 1.041 159 S CB 1.373 64.570 63.200 -0.006 0.000 0.987 159 S HN 0.421 nan 8.310 nan 0.000 0.512 160 G N 1.803 110.566 108.800 -0.062 0.000 3.455 160 G HA2 0.343 4.302 3.960 -0.001 0.000 0.250 160 G HA3 0.343 4.302 3.960 -0.001 0.000 0.250 160 G C -0.142 174.743 174.900 -0.026 0.000 1.071 160 G CA -0.523 44.539 45.100 -0.063 0.000 1.812 160 G HN 0.676 nan 8.290 nan 0.000 0.643 161 L N 1.667 122.885 121.223 -0.007 0.000 2.278 161 L HA 0.453 4.793 4.340 -0.001 0.000 0.287 161 L C 1.065 177.956 176.870 0.036 0.000 1.072 161 L CA -0.740 54.110 54.840 0.017 0.000 0.819 161 L CB 1.158 43.233 42.059 0.027 0.000 1.176 161 L HN 0.271 nan 8.230 nan 0.000 0.435 162 A N 4.175 127.014 122.820 0.032 0.000 2.448 162 A HA 0.547 4.866 4.320 -0.001 0.000 0.239 162 A C -0.093 177.522 177.584 0.052 0.000 1.080 162 A CA -0.025 52.039 52.037 0.045 0.000 0.779 162 A CB 0.722 19.742 19.000 0.032 0.000 1.026 162 A HN 0.498 nan 8.150 nan 0.000 0.499 163 V N 0.721 120.670 119.914 0.057 0.000 3.204 163 V HA 0.477 4.597 4.120 -0.001 0.000 0.298 163 V C -0.332 175.767 176.094 0.008 0.000 1.328 163 V CA -0.773 61.550 62.300 0.038 0.000 1.035 163 V CB 2.269 34.126 31.823 0.058 0.000 1.095 163 V HN 1.127 nan 8.190 nan 0.000 0.442 164 R N 1.891 122.384 120.500 -0.013 0.000 2.346 164 R HA 0.805 5.145 4.340 -0.001 0.000 0.311 164 R C -1.744 174.484 176.300 -0.120 0.000 0.983 164 R CA -0.245 55.826 56.100 -0.047 0.000 0.880 164 R CB 1.774 32.037 30.300 -0.061 0.000 1.100 164 R HN 0.518 nan 8.270 nan 0.000 0.453 165 V N 5.351 125.150 119.914 -0.192 0.000 2.495 165 V HA 0.391 4.511 4.120 -0.001 0.000 0.298 165 V C -0.952 175.004 176.094 -0.230 0.000 1.031 165 V CA -0.589 61.553 62.300 -0.262 0.000 0.871 165 V CB 1.607 33.067 31.823 -0.605 0.000 0.988 165 V HN 0.886 nan 8.190 nan 0.000 0.432 166 H N 4.370 123.444 119.070 0.007 0.000 2.463 166 H HA 0.705 5.261 4.556 -0.001 0.000 0.332 166 H C -0.695 174.667 175.328 0.058 0.000 1.127 166 H CA -0.270 55.821 56.048 0.072 0.000 1.238 166 H CB 2.149 31.924 29.762 0.021 0.000 1.478 166 H HN 0.506 nan 8.280 nan 0.000 0.499 167 V N 1.600 121.628 119.914 0.189 0.000 3.012 167 V HA 0.224 4.343 4.120 -0.001 0.000 0.307 167 V C -0.743 175.414 176.094 0.106 0.000 1.166 167 V CA -0.565 61.816 62.300 0.135 0.000 0.974 167 V CB 2.631 34.583 31.823 0.215 0.000 1.040 167 V HN 0.780 nan 8.190 nan 0.000 0.428 168 S N 3.874 119.566 115.700 -0.013 0.000 2.474 168 S HA 0.452 4.922 4.470 -0.001 0.000 0.321 168 S C 0.397 174.902 174.600 -0.159 0.000 1.080 168 S CA -0.631 57.554 58.200 -0.025 0.000 1.106 168 S CB 0.918 64.062 63.200 -0.094 0.000 0.984 168 S HN 0.736 nan 8.310 nan 0.000 0.464 169 K N 3.268 123.463 120.400 -0.341 0.000 2.591 169 K HA 0.037 4.357 4.320 -0.001 0.000 0.197 169 K C 1.421 177.900 176.600 -0.201 0.000 1.026 169 K CA 0.012 55.922 56.287 -0.628 0.000 1.127 169 K CB 0.146 32.066 32.500 -0.967 0.000 0.871 169 K HN 0.701 nan 8.250 nan 0.000 0.507 170 E N 2.248 122.396 120.200 -0.086 0.000 2.077 170 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 170 E C -0.030 176.527 176.600 -0.072 0.000 0.989 170 E CA 0.968 57.349 56.400 -0.033 0.000 0.800 170 E CB 0.389 30.117 29.700 0.047 0.000 0.746 170 E HN 0.426 nan 8.360 nan 0.000 0.452 171 E N 0.493 120.632 120.200 -0.102 0.000 2.256 171 E HA 0.291 4.640 4.350 -0.001 0.000 0.268 171 E C -1.038 175.347 176.600 -0.358 0.000 0.877 171 E CA -0.715 55.554 56.400 -0.217 0.000 0.757 171 E CB 1.661 31.234 29.700 -0.212 0.000 1.183 171 E HN -0.049 nan 8.360 nan 0.000 0.418 172 Q N 2.288 121.899 119.800 -0.316 0.000 2.245 172 Q HA 0.340 4.680 4.340 -0.001 0.000 0.256 172 Q C -1.683 173.983 176.000 -0.557 0.000 0.942 172 Q CA -0.711 54.859 55.803 -0.388 0.000 0.896 172 Q CB 1.077 29.735 28.738 -0.135 0.000 1.272 172 Q HN 0.530 nan 8.270 nan 0.000 0.442 173 Y N 1.734 121.820 120.300 -0.357 0.000 2.446 173 Y HA 0.303 4.852 4.550 -0.001 0.000 0.345 173 Y C -0.846 174.761 175.900 -0.490 0.000 0.984 173 Y CA -0.847 57.087 58.100 -0.276 0.000 1.058 173 Y CB 1.265 39.677 38.460 -0.080 0.000 1.220 173 Y HN 0.608 nan 8.280 nan 0.000 0.455 174 Y N 0.410 120.837 120.300 0.213 0.000 2.734 174 Y HA 0.200 4.749 4.550 -0.001 0.000 0.278 174 Y C 0.703 176.629 175.900 0.043 0.000 1.108 174 Y CA -0.813 57.341 58.100 0.091 0.000 1.211 174 Y CB -0.001 38.480 38.460 0.036 0.000 1.182 174 Y HN 0.591 nan 8.280 nan 0.000 0.547 175 D N -0.262 120.199 120.400 0.102 0.000 2.084 175 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 175 D C -0.043 176.172 176.300 -0.141 0.000 0.990 175 D CA 1.561 55.517 54.000 -0.073 0.000 0.826 175 D CB -0.170 40.499 40.800 -0.217 0.000 0.971 175 D HN 0.196 nan 8.370 nan 0.000 0.453 176 Y N 1.764 122.092 120.300 0.048 0.000 2.511 176 Y HA 0.076 4.626 4.550 -0.001 0.000 0.332 176 Y C 0.945 176.811 175.900 -0.056 0.000 1.177 176 Y CA -0.386 57.716 58.100 0.003 0.000 1.422 176 Y CB 0.275 38.768 38.460 0.054 0.000 1.271 176 Y HN -0.026 nan 8.280 nan 0.000 0.550 177 E N 2.753 122.969 120.200 0.027 0.000 2.259 177 E HA 0.111 4.460 4.350 -0.001 0.000 0.281 177 E C -0.816 175.763 176.600 -0.034 0.000 1.027 177 E CA -0.568 55.808 56.400 -0.041 0.000 0.838 177 E CB 1.052 30.647 29.700 -0.175 0.000 1.066 177 E HN 0.654 nan 8.360 nan 0.000 0.401 178 D N 0.655 121.034 120.400 -0.035 0.000 2.718 178 D HA -0.148 4.492 4.640 -0.001 0.000 0.242 178 D C -0.828 175.388 176.300 -0.139 0.000 1.123 178 D CA 1.144 55.113 54.000 -0.053 0.000 0.690 178 D CB -1.295 39.499 40.800 -0.010 0.000 1.059 178 D HN 0.673 nan 8.370 nan 0.000 0.429 179 A N 0.244 122.917 122.820 -0.245 0.000 2.289 179 A HA 0.561 4.881 4.320 -0.001 0.000 0.298 179 A C 1.477 178.771 177.584 -0.484 0.000 1.208 179 A CA 0.134 51.814 52.037 -0.595 0.000 0.845 179 A CB 0.634 19.077 19.000 -0.927 0.000 1.125 179 A HN 0.226 nan 8.150 nan 0.000 0.517 180 T N -0.309 113.982 114.554 -0.437 0.000 3.148 180 T HA 0.256 4.606 4.350 -0.001 0.000 0.253 180 T C 0.130 174.759 174.700 -0.120 0.000 1.134 180 T CA 0.374 62.363 62.100 -0.186 0.000 1.051 180 T CB -0.869 67.962 68.868 -0.062 0.000 0.959 180 T HN 0.687 nan 8.240 nan 0.000 0.525 181 F N 0.429 120.341 119.950 -0.064 0.000 2.579 181 F HA 0.765 5.292 4.527 -0.001 0.000 0.324 181 F C -0.469 175.263 175.800 -0.113 0.000 1.058 181 F CA -1.931 56.015 58.000 -0.090 0.000 0.944 181 F CB 1.198 40.123 39.000 -0.125 0.000 1.245 181 F HN -0.180 nan 8.300 nan 0.000 0.477 182 Q N 0.489 120.397 119.800 0.181 0.000 2.227 182 Q HA 0.601 4.940 4.340 -0.001 0.000 0.245 182 Q C -1.006 174.934 176.000 -0.099 0.000 0.926 182 Q CA -0.818 54.939 55.803 -0.077 0.000 0.895 182 Q CB 1.805 30.436 28.738 -0.179 0.000 1.230 182 Q HN 0.752 nan 8.270 nan 0.000 0.450 183 T N 1.795 116.130 114.554 -0.365 0.000 2.840 183 T HA 0.531 4.880 4.350 -0.001 0.000 0.287 183 T C -1.393 173.028 174.700 -0.465 0.000 0.991 183 T CA -0.431 61.561 62.100 -0.179 0.000 0.964 183 T CB 0.353 69.326 68.868 0.174 0.000 0.954 183 T HN 0.339 nan 8.240 nan 0.000 0.438 184 Y N 0.596 120.946 120.300 0.084 0.000 2.693 184 Y HA 0.713 5.263 4.550 -0.001 0.000 0.331 184 Y C 0.423 176.396 175.900 0.122 0.000 1.092 184 Y CA -1.608 56.470 58.100 -0.037 0.000 1.131 184 Y CB 0.934 39.355 38.460 -0.066 0.000 1.318 184 Y HN 0.688 nan 8.280 nan 0.000 0.510 185 A N 1.290 124.237 122.820 0.211 0.000 2.454 185 A HA 0.399 4.719 4.320 -0.001 0.000 0.260 185 A C -0.778 176.855 177.584 0.083 0.000 1.106 185 A CA -0.261 51.909 52.037 0.221 0.000 0.780 185 A CB -0.400 18.617 19.000 0.029 0.000 1.044 185 A HN 0.613 nan 8.150 nan 0.000 0.498 186 L N 3.892 125.187 121.223 0.120 0.000 2.360 186 L HA 0.406 4.746 4.340 -0.001 0.000 0.276 186 L C 1.331 178.175 176.870 -0.043 0.000 1.121 186 L CA 1.385 56.271 54.840 0.077 0.000 0.845 186 L CB 0.877 43.026 42.059 0.151 0.000 1.143 186 L HN 0.831 nan 8.230 nan 0.000 0.452 187 T N 0.587 115.111 114.554 -0.051 0.000 2.964 187 T HA 0.553 4.902 4.350 -0.001 0.000 0.249 187 T C 0.567 175.318 174.700 0.085 0.000 1.000 187 T CA 0.251 62.319 62.100 -0.054 0.000 0.992 187 T CB 0.242 69.052 68.868 -0.097 0.000 1.087 187 T HN 0.785 nan 8.240 nan 0.000 0.489 188 G N 0.453 109.319 108.800 0.109 0.000 2.703 188 G HA2 0.624 4.583 3.960 -0.001 0.000 0.294 188 G HA3 0.624 4.583 3.960 -0.001 0.000 0.294 188 G C -2.012 172.973 174.900 0.143 0.000 1.451 188 G CA -0.913 44.250 45.100 0.105 0.000 0.869 188 G HN 0.340 nan 8.290 nan 0.000 0.516 189 I N 0.442 121.072 120.570 0.099 0.000 2.608 189 I HA 0.593 4.762 4.170 -0.001 0.000 0.295 189 I C -0.409 175.755 176.117 0.078 0.000 1.049 189 I CA -0.828 60.518 61.300 0.077 0.000 1.063 189 I CB 2.716 40.751 38.000 0.059 0.000 1.248 189 I HN 0.368 nan 8.210 nan 0.000 0.424 190 S N 5.855 121.598 115.700 0.070 0.000 2.776 190 S HA 0.436 4.905 4.470 -0.001 0.000 0.284 190 S C -0.660 173.959 174.600 0.030 0.000 1.160 190 S CA -0.581 57.646 58.200 0.045 0.000 1.051 190 S CB 1.136 64.369 63.200 0.055 0.000 1.037 190 S HN 0.290 nan 8.310 nan 0.000 0.485 191 L N 2.303 123.543 121.223 0.028 0.000 2.578 191 L HA 0.056 4.395 4.340 -0.001 0.000 0.279 191 L C 0.670 177.551 176.870 0.019 0.000 1.227 191 L CA 0.252 55.109 54.840 0.028 0.000 0.900 191 L CB -0.292 41.783 42.059 0.027 0.000 1.144 191 L HN 0.747 nan 8.230 nan 0.000 0.496 192 c N 3.595 122.208 118.600 0.021 0.000 2.597 192 c HA 0.046 4.616 4.570 -0.001 0.000 0.412 192 c C 0.924 175.021 174.090 0.011 0.000 1.348 192 c CA -0.182 56.156 56.329 0.016 0.000 1.769 192 c CB -1.089 41.434 42.510 0.020 0.000 2.641 192 c HN 0.853 nan 8.230 nan 0.000 0.612 193 N N 2.470 121.174 118.700 0.007 0.000 2.664 193 N HA 0.213 4.952 4.740 -0.001 0.000 0.268 193 N C -1.825 173.686 175.510 0.003 0.000 1.222 193 N CA -0.825 52.227 53.050 0.004 0.000 0.805 193 N CB 1.680 40.167 38.487 -0.000 0.000 1.399 193 N HN 0.385 nan 8.380 nan 0.000 0.547 194 P HA -0.145 nan 4.420 nan 0.000 0.213 194 P C 0.646 177.948 177.300 0.004 0.000 1.170 194 P CA 1.048 64.152 63.100 0.006 0.000 0.893 194 P CB 0.146 31.850 31.700 0.008 0.000 0.784 195 A N -0.632 122.189 122.820 0.002 0.000 2.223 195 A HA 0.357 4.676 4.320 -0.001 0.000 0.222 195 A C 1.457 179.040 177.584 -0.002 0.000 1.317 195 A CA 0.808 52.846 52.037 0.001 0.000 0.985 195 A CB -1.424 17.576 19.000 0.001 0.000 0.858 195 A HN 0.299 nan 8.150 nan 0.000 0.496 196 A N -1.541 121.277 122.820 -0.003 0.000 2.554 196 A HA 0.505 4.824 4.320 -0.001 0.000 0.266 196 A C 0.747 178.325 177.584 -0.010 0.000 0.938 196 A CA 0.888 52.921 52.037 -0.007 0.000 1.045 196 A CB -0.694 18.301 19.000 -0.008 0.000 1.198 196 A HN 1.555 nan 8.150 nan 0.000 0.528 197 S N -0.377 115.319 115.700 -0.006 0.000 3.749 197 S HA -0.139 4.331 4.470 -0.001 0.000 0.348 197 S C 0.767 175.360 174.600 -0.012 0.000 1.045 197 S CA 1.167 59.364 58.200 -0.006 0.000 1.051 197 S CB -1.665 61.529 63.200 -0.010 0.000 0.898 197 S HN 0.647 nan 8.310 nan 0.000 0.472 198 I N -0.673 119.893 120.570 -0.007 0.000 3.565 198 I HA 0.320 4.490 4.170 -0.001 0.000 0.287 198 I C 1.273 177.394 176.117 0.006 0.000 1.193 198 I CA 0.568 61.861 61.300 -0.012 0.000 1.402 198 I CB 0.198 38.192 38.000 -0.011 0.000 1.284 198 I HN 0.596 nan 8.210 nan 0.000 0.454 199 c N 0.000 118.609 118.600 0.015 0.000 2.653 199 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 199 c CA 0.000 56.345 56.329 0.026 0.000 1.963 199 c CB 0.000 42.525 42.510 0.025 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568