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 3e23_1_A DATA FIRST_RESID 7 DATA SEQUENCE QAFDDDTLRF YRGNATAYAE RQPRSATLTK FLGELPAGAK ILELGCGAGY DATA SEQUENCE QAEAXLAAGF DVDATDGSPE LAAEASRRLG RPVRTXLFHQ LDAIDAYDAV DATA SEQUENCE WAHACLLHVP RDELADVLKL IWRALKPGGL FYASYKSGEG EGRDKLARYY DATA SEQUENCE NYPSEEWLRA RYAEAGTWAS VAVESSEGKG FDQELAQFLH VSVRKPEL 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.886 176.000 -0.190 0.000 1.003 7 Q CA 0.000 55.658 55.803 -0.242 0.000 1.022 7 Q CB 0.000 28.468 28.738 -0.450 0.000 1.108 8 A N 0.403 123.168 122.820 -0.092 0.000 2.276 8 A HA 0.446 4.766 4.320 0.002 0.000 0.212 8 A C -0.334 177.425 177.584 0.291 0.000 1.230 8 A CA 0.405 52.492 52.037 0.083 0.000 0.844 8 A CB -0.618 18.456 19.000 0.122 0.000 0.860 8 A HN 0.513 nan 8.150 nan 0.000 0.486 9 F N -3.094 116.844 119.950 -0.021 0.000 2.645 9 F HA 0.680 5.208 4.527 0.001 0.000 0.310 9 F C -1.314 174.450 175.800 -0.060 0.000 1.102 9 F CA -2.316 55.697 58.000 0.021 0.000 0.952 9 F CB 0.668 39.703 39.000 0.058 0.000 1.326 9 F HN -0.071 nan 8.300 nan 0.000 0.456 10 D N 1.490 121.861 120.400 -0.047 0.000 2.303 10 D HA 0.269 4.910 4.640 0.002 0.000 0.236 10 D C 0.330 176.606 176.300 -0.040 0.000 1.068 10 D CA -0.286 53.606 54.000 -0.181 0.000 0.830 10 D CB 1.111 41.822 40.800 -0.150 0.000 1.109 10 D HN 0.512 nan 8.370 nan 0.000 0.496 11 D N 2.779 123.111 120.400 -0.113 0.000 2.104 11 D HA -0.163 4.478 4.640 0.002 0.000 0.194 11 D C 0.902 177.221 176.300 0.032 0.000 0.994 11 D CA 1.086 55.098 54.000 0.021 0.000 0.830 11 D CB 0.151 40.936 40.800 -0.026 0.000 0.959 11 D HN 0.559 nan 8.370 nan 0.000 0.452 12 D N -0.056 120.341 120.400 -0.005 0.000 2.219 12 D HA -0.070 4.571 4.640 0.002 0.000 0.205 12 D C 1.925 178.229 176.300 0.006 0.000 0.970 12 D CA 0.737 54.742 54.000 0.009 0.000 0.851 12 D CB -0.270 40.532 40.800 0.004 0.000 0.943 12 D HN 0.163 nan 8.370 nan 0.000 0.488 13 T N 0.813 115.354 114.554 -0.023 0.000 2.737 13 T HA -0.028 4.323 4.350 0.002 0.000 0.265 13 T C 2.217 176.940 174.700 0.037 0.000 1.038 13 T CA 0.459 62.500 62.100 -0.099 0.000 1.144 13 T CB -0.191 68.552 68.868 -0.209 0.000 0.866 13 T HN 0.118 nan 8.240 nan 0.000 0.434 14 L N 0.442 121.720 121.223 0.092 0.000 2.083 14 L HA -0.053 4.288 4.340 0.002 0.000 0.209 14 L C 2.834 179.767 176.870 0.105 0.000 1.083 14 L CA 1.256 56.179 54.840 0.139 0.000 0.752 14 L CB -0.404 41.716 42.059 0.103 0.000 0.899 14 L HN 0.164 nan 8.230 nan 0.000 0.433 15 R N -0.872 119.668 120.500 0.067 0.000 2.120 15 R HA -0.188 4.153 4.340 0.002 0.000 0.234 15 R C 2.237 178.536 176.300 -0.003 0.000 1.123 15 R CA 1.518 57.637 56.100 0.032 0.000 0.975 15 R CB -0.447 29.872 30.300 0.032 0.000 0.866 15 R HN 0.265 nan 8.270 nan 0.000 0.446 16 F N 0.408 120.260 119.950 -0.163 0.000 2.102 16 F HA -0.225 4.303 4.527 0.001 0.000 0.298 16 F C 1.546 177.154 175.800 -0.320 0.000 1.105 16 F CA 1.380 59.211 58.000 -0.281 0.000 1.239 16 F CB -0.232 38.486 39.000 -0.469 0.000 0.991 16 F HN -0.102 nan 8.300 nan 0.000 0.474 17 Y N 0.886 121.076 120.300 -0.183 0.000 2.352 17 Y HA -0.129 4.422 4.550 0.001 0.000 0.292 17 Y C 2.413 178.153 175.900 -0.265 0.000 1.136 17 Y CA 1.526 59.433 58.100 -0.321 0.000 1.227 17 Y CB -0.679 37.665 38.460 -0.193 0.000 0.991 17 Y HN 0.169 nan 8.280 nan 0.000 0.545 18 R N -0.370 120.098 120.500 -0.054 0.000 2.275 18 R HA 0.128 4.469 4.340 0.002 0.000 0.199 18 R C 1.742 177.986 176.300 -0.094 0.000 0.989 18 R CA 1.410 57.479 56.100 -0.052 0.000 1.016 18 R CB -0.745 29.541 30.300 -0.023 0.000 0.918 18 R HN 0.123 nan 8.270 nan 0.000 0.473 19 G N -0.857 107.838 108.800 -0.175 0.000 3.192 19 G HA2 0.067 4.028 3.960 0.002 0.000 0.239 19 G HA3 0.067 4.028 3.960 0.002 0.000 0.239 19 G C 0.291 175.060 174.900 -0.218 0.000 1.084 19 G CA -0.428 44.576 45.100 -0.160 0.000 0.784 19 G HN 0.308 nan 8.290 nan 0.000 0.540 20 N N 0.322 118.810 118.700 -0.354 0.000 2.305 20 N HA 0.157 4.898 4.740 0.002 0.000 0.248 20 N C 1.775 177.197 175.510 -0.147 0.000 1.290 20 N CA 0.397 53.251 53.050 -0.326 0.000 0.873 20 N CB 1.257 39.314 38.487 -0.715 0.000 1.261 20 N HN 0.171 nan 8.380 nan 0.000 0.504 21 A N 0.653 123.427 122.820 -0.077 0.000 1.940 21 A HA -0.151 4.170 4.320 0.002 0.000 0.219 21 A C 2.234 179.882 177.584 0.106 0.000 1.176 21 A CA 1.856 53.922 52.037 0.047 0.000 0.631 21 A CB -0.650 18.366 19.000 0.026 0.000 0.814 21 A HN 0.172 nan 8.150 nan 0.000 0.446 22 T N 0.071 114.666 114.554 0.068 0.000 2.701 22 T HA 0.015 4.366 4.350 0.002 0.000 0.263 22 T C 2.275 177.052 174.700 0.128 0.000 1.040 22 T CA 1.664 63.814 62.100 0.084 0.000 1.147 22 T CB -0.474 68.428 68.868 0.056 0.000 0.865 22 T HN 0.609 nan 8.240 nan 0.000 0.426 23 A N 0.366 123.273 122.820 0.145 0.000 1.873 23 A HA -0.080 4.241 4.320 0.002 0.000 0.215 23 A C 2.120 179.888 177.584 0.306 0.000 1.186 23 A CA 1.499 53.666 52.037 0.216 0.000 0.616 23 A CB -1.088 18.065 19.000 0.255 0.000 0.823 23 A HN 0.596 nan 8.150 nan 0.000 0.442 24 Y N 0.588 121.002 120.300 0.190 0.000 2.274 24 Y HA -0.047 4.504 4.550 0.002 0.000 0.290 24 Y C 2.470 178.517 175.900 0.244 0.000 1.145 24 Y CA 1.070 59.286 58.100 0.193 0.000 1.203 24 Y CB -0.255 38.209 38.460 0.006 0.000 0.984 24 Y HN 0.304 nan 8.280 nan 0.000 0.533 25 A N -0.244 122.724 122.820 0.248 0.000 2.172 25 A HA -0.095 4.226 4.320 0.002 0.000 0.216 25 A C 1.874 179.611 177.584 0.254 0.000 1.154 25 A CA 1.364 53.542 52.037 0.236 0.000 0.701 25 A CB -0.403 18.705 19.000 0.179 0.000 0.789 25 A HN 0.460 nan 8.150 nan 0.000 0.465 26 E N 0.085 120.386 120.200 0.170 0.000 2.371 26 E HA -0.045 4.306 4.350 0.002 0.000 0.194 26 E C 0.661 177.292 176.600 0.052 0.000 1.012 26 E CA 0.310 56.799 56.400 0.147 0.000 0.860 26 E CB -0.021 29.748 29.700 0.115 0.000 0.811 26 E HN 0.861 nan 8.360 nan 0.000 0.502 27 R N 1.006 121.491 120.500 -0.024 0.000 2.254 27 R HA 0.330 4.670 4.340 0.002 0.000 0.318 27 R C -0.262 175.858 176.300 -0.301 0.000 1.031 27 R CA -0.315 55.710 56.100 -0.124 0.000 0.905 27 R CB 0.679 30.946 30.300 -0.055 0.000 1.050 27 R HN -0.233 nan 8.270 nan 0.000 0.456 28 Q N 4.007 123.551 119.800 -0.428 0.000 2.257 28 Q HA 0.340 4.681 4.340 0.002 0.000 0.255 28 Q C -1.904 173.930 176.000 -0.277 0.000 0.920 28 Q CA -2.103 53.305 55.803 -0.659 0.000 0.927 28 Q CB 1.517 29.829 28.738 -0.710 0.000 1.229 28 Q HN 0.581 nan 8.270 nan 0.000 0.433 29 P HA 0.133 nan 4.420 nan 0.000 0.274 29 P C -0.707 176.542 177.300 -0.085 0.000 1.237 29 P CA -0.387 62.694 63.100 -0.033 0.000 0.793 29 P CB 0.962 32.692 31.700 0.049 0.000 0.977 30 R N 0.353 120.828 120.500 -0.042 0.000 2.543 30 R HA 0.155 4.496 4.340 0.002 0.000 0.277 30 R C 1.268 177.509 176.300 -0.098 0.000 1.074 30 R CA 0.094 56.160 56.100 -0.057 0.000 1.076 30 R CB 0.258 30.546 30.300 -0.021 0.000 0.993 30 R HN 0.576 nan 8.270 nan 0.000 0.459 31 S N 0.621 116.264 115.700 -0.094 0.000 2.540 31 S HA 0.054 4.525 4.470 0.002 0.000 0.218 31 S C 1.676 176.214 174.600 -0.103 0.000 0.977 31 S CA 0.094 58.221 58.200 -0.122 0.000 0.918 31 S CB 0.579 63.710 63.200 -0.115 0.000 0.806 31 S HN 0.667 nan 8.310 nan 0.000 0.496 32 A N 3.071 125.850 122.820 -0.069 0.000 1.873 32 A HA -0.158 4.163 4.320 0.002 0.000 0.218 32 A C 2.545 180.092 177.584 -0.061 0.000 1.193 32 A CA 2.576 54.579 52.037 -0.058 0.000 0.629 32 A CB -1.929 17.043 19.000 -0.047 0.000 0.826 32 A HN 0.784 nan 8.150 nan 0.000 0.447 33 T N -2.326 112.196 114.554 -0.053 0.000 2.915 33 T HA -0.060 4.291 4.350 0.002 0.000 0.269 33 T C 1.712 176.395 174.700 -0.028 0.000 1.071 33 T CA 1.360 63.446 62.100 -0.023 0.000 1.132 33 T CB -0.363 68.506 68.868 0.001 0.000 0.878 33 T HN 0.219 nan 8.240 nan 0.000 0.479 34 L N 1.783 122.916 121.223 -0.151 0.000 2.027 34 L HA 0.050 4.391 4.340 0.002 0.000 0.206 34 L C 2.597 179.287 176.870 -0.300 0.000 1.074 34 L CA 1.911 56.410 54.840 -0.568 0.000 0.745 34 L CB -1.275 40.379 42.059 -0.675 0.000 0.898 34 L HN 0.222 nan 8.230 nan 0.000 0.433 35 T N -0.307 114.141 114.554 -0.176 0.000 2.720 35 T HA -0.252 4.099 4.350 0.002 0.000 0.268 35 T C 1.878 176.541 174.700 -0.060 0.000 1.037 35 T CA 1.844 63.879 62.100 -0.108 0.000 1.144 35 T CB -0.217 68.608 68.868 -0.072 0.000 0.864 35 T HN 0.354 nan 8.240 nan 0.000 0.444 36 K N 0.057 120.442 120.400 -0.025 0.000 2.057 36 K HA -0.108 4.213 4.320 0.002 0.000 0.207 36 K C 2.101 178.732 176.600 0.052 0.000 1.049 36 K CA 1.201 57.499 56.287 0.019 0.000 0.931 36 K CB -0.341 32.185 32.500 0.044 0.000 0.714 36 K HN 0.305 nan 8.250 nan 0.000 0.440 37 F N 1.911 121.793 119.950 -0.113 0.000 2.069 37 F HA -0.194 4.333 4.527 0.001 0.000 0.298 37 F C 1.722 177.420 175.800 -0.169 0.000 1.113 37 F CA 1.577 59.517 58.000 -0.100 0.000 1.214 37 F CB -0.327 38.588 39.000 -0.143 0.000 0.978 37 F HN -0.030 nan 8.300 nan 0.000 0.474 38 L N -0.057 121.024 121.223 -0.237 0.000 2.131 38 L HA -0.144 4.197 4.340 0.002 0.000 0.210 38 L C 2.654 179.423 176.870 -0.169 0.000 1.092 38 L CA 1.165 55.763 54.840 -0.403 0.000 0.759 38 L CB -1.522 40.327 42.059 -0.349 0.000 0.903 38 L HN 0.384 nan 8.230 nan 0.000 0.435 39 G N -0.470 108.275 108.800 -0.092 0.000 2.559 39 G HA2 -0.157 3.804 3.960 0.002 0.000 0.216 39 G HA3 -0.157 3.804 3.960 0.002 0.000 0.216 39 G C 1.224 176.097 174.900 -0.044 0.000 1.126 39 G CA 0.162 45.242 45.100 -0.033 0.000 0.778 39 G HN 0.460 nan 8.290 nan 0.000 0.543 40 E N -0.622 119.516 120.200 -0.104 0.000 2.463 40 E HA 0.285 4.636 4.350 0.002 0.000 0.193 40 E C 0.109 176.637 176.600 -0.119 0.000 1.041 40 E CA -0.246 56.100 56.400 -0.091 0.000 0.879 40 E CB 0.482 30.134 29.700 -0.080 0.000 0.997 40 E HN 0.307 nan 8.360 nan 0.000 0.478 41 L N 1.954 123.098 121.223 -0.131 0.000 2.333 41 L HA 0.470 4.811 4.340 0.002 0.000 0.269 41 L C -2.153 174.761 176.870 0.073 0.000 1.010 41 L CA -2.382 52.418 54.840 -0.066 0.000 0.818 41 L CB 1.228 43.187 42.059 -0.168 0.000 1.306 41 L HN -0.115 nan 8.230 nan 0.000 0.430 42 P HA 0.193 nan 4.420 nan 0.000 0.277 42 P C -0.785 176.555 177.300 0.066 0.000 1.240 42 P CA -0.454 62.680 63.100 0.057 0.000 0.798 42 P CB 1.079 32.797 31.700 0.031 0.000 0.979 43 A N 1.405 124.194 122.820 -0.050 0.000 2.540 43 A HA 0.395 4.716 4.320 0.002 0.000 0.239 43 A C 1.471 178.895 177.584 -0.266 0.000 1.061 43 A CA 0.716 52.604 52.037 -0.248 0.000 0.758 43 A CB -1.377 17.502 19.000 -0.202 0.000 0.991 43 A HN 0.968 nan 8.150 nan 0.000 0.502 44 G N 0.513 108.994 108.800 -0.531 0.000 2.148 44 G HA2 0.133 4.094 3.960 0.002 0.000 0.254 44 G HA3 0.133 4.094 3.960 0.002 0.000 0.254 44 G C 0.662 175.551 174.900 -0.019 0.000 0.981 44 G CA 0.588 45.523 45.100 -0.275 0.000 0.670 44 G HN 2.282 nan 8.290 nan 0.000 0.528 45 A N -0.229 122.689 122.820 0.163 0.000 2.555 45 A HA 0.484 4.805 4.320 0.002 0.000 0.233 45 A C 0.727 178.482 177.584 0.285 0.000 1.060 45 A CA 0.854 53.048 52.037 0.262 0.000 0.759 45 A CB 0.243 19.431 19.000 0.313 0.000 0.995 45 A HN 0.526 nan 8.150 nan 0.000 0.506 46 K N 1.441 121.968 120.400 0.212 0.000 2.285 46 K HA 0.483 4.804 4.320 0.002 0.000 0.286 46 K C -0.992 175.791 176.600 0.304 0.000 1.072 46 K CA 0.417 56.848 56.287 0.241 0.000 0.913 46 K CB 0.694 33.311 32.500 0.195 0.000 1.067 46 K HN 0.559 nan 8.250 nan 0.000 0.479 47 I N 3.963 124.697 120.570 0.274 0.000 2.465 47 I HA 0.247 4.418 4.170 0.002 0.000 0.291 47 I C -0.874 175.269 176.117 0.044 0.000 1.014 47 I CA -1.320 60.099 61.300 0.198 0.000 1.093 47 I CB 1.586 39.684 38.000 0.165 0.000 1.267 47 I HN 0.361 nan 8.210 nan 0.000 0.431 48 L N 6.195 127.278 121.223 -0.232 0.000 2.282 48 L HA 0.467 4.808 4.340 0.002 0.000 0.288 48 L C -0.277 176.529 176.870 -0.106 0.000 1.033 48 L CA 0.153 54.694 54.840 -0.498 0.000 0.807 48 L CB 1.285 42.598 42.059 -1.244 0.000 1.209 48 L HN 0.645 nan 8.230 nan 0.000 0.423 49 E N 5.076 125.271 120.200 -0.007 0.000 2.158 49 E HA 0.483 4.834 4.350 0.002 0.000 0.271 49 E C -1.528 175.131 176.600 0.099 0.000 0.911 49 E CA -0.619 55.859 56.400 0.129 0.000 0.767 49 E CB 1.070 30.882 29.700 0.187 0.000 1.120 49 E HN 0.746 nan 8.360 nan 0.000 0.405 50 L N 3.311 124.614 121.223 0.133 0.000 2.343 50 L HA 0.485 4.826 4.340 0.002 0.000 0.275 50 L C 0.979 178.001 176.870 0.254 0.000 1.056 50 L CA -0.451 54.513 54.840 0.207 0.000 0.804 50 L CB 1.485 43.685 42.059 0.234 0.000 1.203 50 L HN 0.963 nan 8.230 nan 0.000 0.440 51 G N 1.276 110.239 108.800 0.273 0.000 2.412 51 G HA2 -0.309 3.652 3.960 0.002 0.000 0.297 51 G HA3 -0.309 3.652 3.960 0.002 0.000 0.297 51 G C 0.954 175.929 174.900 0.126 0.000 0.965 51 G CA 0.465 45.664 45.100 0.164 0.000 1.134 51 G HN 1.016 nan 8.290 nan 0.000 0.511 52 C N -0.974 118.394 119.300 0.113 0.000 2.430 52 C HA 0.435 4.896 4.460 0.002 0.000 0.288 52 C C 2.582 177.659 174.990 0.146 0.000 1.448 52 C CA 0.320 59.425 59.018 0.145 0.000 1.784 52 C CB -1.393 26.413 27.740 0.110 0.000 1.776 52 C HN 2.394 nan 8.230 nan 0.000 0.547 53 G N 1.260 110.115 108.800 0.092 0.000 2.611 53 G HA2 -0.143 3.818 3.960 0.002 0.000 0.301 53 G HA3 -0.143 3.818 3.960 0.002 0.000 0.301 53 G C 1.183 176.168 174.900 0.142 0.000 1.233 53 G CA 1.236 46.418 45.100 0.138 0.000 0.993 53 G HN 1.631 nan 8.290 nan 0.000 0.553 54 A N 0.368 123.321 122.820 0.221 0.000 2.239 54 A HA 0.505 4.826 4.320 0.002 0.000 0.209 54 A C 2.706 180.235 177.584 -0.092 0.000 1.171 54 A CA 1.941 54.026 52.037 0.079 0.000 0.768 54 A CB -0.873 18.211 19.000 0.140 0.000 0.790 54 A HN 2.934 nan 8.150 nan 0.000 0.478 55 G N -2.387 106.420 108.800 0.013 0.000 2.143 55 G HA2 -0.370 3.591 3.960 0.002 0.000 0.249 55 G HA3 -0.370 3.591 3.960 0.002 0.000 0.249 55 G C 0.622 175.494 174.900 -0.046 0.000 0.981 55 G CA 0.623 45.707 45.100 -0.026 0.000 0.665 55 G HN 0.522 nan 8.290 nan 0.000 0.528 56 Y N 0.309 120.632 120.300 0.039 0.000 2.165 56 Y HA -0.163 4.388 4.550 0.002 0.000 0.286 56 Y C 3.093 178.980 175.900 -0.022 0.000 1.155 56 Y CA 2.367 60.473 58.100 0.010 0.000 1.164 56 Y CB -0.158 38.307 38.460 0.009 0.000 0.978 56 Y HN 0.473 nan 8.280 nan 0.000 0.513 57 Q N -0.731 119.151 119.800 0.137 0.000 2.187 57 Q HA -0.066 4.274 4.340 0.002 0.000 0.199 57 Q C 2.553 178.511 176.000 -0.069 0.000 0.957 57 Q CA 0.878 56.668 55.803 -0.022 0.000 0.857 57 Q CB -0.239 28.469 28.738 -0.051 0.000 0.929 57 Q HN 0.512 nan 8.270 nan 0.000 0.453 58 A N 1.543 124.361 122.820 -0.003 0.000 1.930 58 A HA -0.242 4.079 4.320 0.002 0.000 0.217 58 A C 1.940 179.522 177.584 -0.004 0.000 1.175 58 A CA 1.536 53.569 52.037 -0.006 0.000 0.627 58 A CB -0.436 18.578 19.000 0.024 0.000 0.815 58 A HN 0.423 nan 8.150 nan 0.000 0.443 59 E N 0.185 120.383 120.200 -0.003 0.000 2.077 59 E HA -0.006 4.345 4.350 0.002 0.000 0.193 59 E C 1.284 177.889 176.600 0.008 0.000 0.989 59 E CA 0.616 57.016 56.400 -0.001 0.000 0.800 59 E CB -0.258 29.435 29.700 -0.010 0.000 0.746 59 E HN 0.611 nan 8.360 nan 0.000 0.452 63 A N 0.656 123.503 122.820 0.045 0.000 1.972 63 A HA 0.062 4.383 4.320 0.002 0.000 0.219 63 A C 1.998 179.596 177.584 0.024 0.000 1.169 63 A CA 1.879 53.931 52.037 0.024 0.000 0.635 63 A CB -0.435 18.576 19.000 0.019 0.000 0.810 63 A HN 0.404 nan 8.150 nan 0.000 0.446 64 A N -1.874 120.991 122.820 0.074 0.000 2.238 64 A HA 0.413 4.734 4.320 0.002 0.000 0.208 64 A C 1.737 179.258 177.584 -0.105 0.000 1.177 64 A CA 1.174 53.258 52.037 0.079 0.000 0.804 64 A CB -0.926 18.239 19.000 0.276 0.000 0.823 64 A HN 1.839 nan 8.150 nan 0.000 0.482 65 G N -2.052 106.682 108.800 -0.110 0.000 2.175 65 G HA2 -0.242 3.719 3.960 0.002 0.000 0.244 65 G HA3 -0.242 3.719 3.960 0.002 0.000 0.244 65 G C 0.013 174.705 174.900 -0.347 0.000 0.982 65 G CA 0.083 45.029 45.100 -0.255 0.000 0.641 65 G HN 0.338 nan 8.290 nan 0.000 0.527 66 F N 1.043 120.983 119.950 -0.017 0.000 2.380 66 F HA 0.526 5.053 4.527 0.001 0.000 0.325 66 F C 0.734 176.542 175.800 0.013 0.000 1.136 66 F CA -0.489 57.508 58.000 -0.004 0.000 1.171 66 F CB 0.772 39.767 39.000 -0.008 0.000 1.230 66 F HN -0.035 nan 8.300 nan 0.000 0.554 67 D N 2.030 122.553 120.400 0.205 0.000 2.456 67 D HA 0.282 4.923 4.640 0.002 0.000 0.219 67 D C -1.079 175.328 176.300 0.179 0.000 1.126 67 D CA -0.047 54.039 54.000 0.144 0.000 0.890 67 D CB 0.530 41.398 40.800 0.114 0.000 1.025 67 D HN 0.140 nan 8.370 nan 0.000 0.511 68 V N 3.606 123.608 119.914 0.147 0.000 2.394 68 V HA 0.232 4.353 4.120 0.002 0.000 0.282 68 V C 0.136 176.294 176.094 0.107 0.000 1.031 68 V CA -0.900 61.475 62.300 0.126 0.000 0.881 68 V CB 1.683 33.563 31.823 0.094 0.000 0.982 68 V HN 0.413 nan 8.190 nan 0.000 0.451 69 D N 4.240 124.706 120.400 0.109 0.000 2.473 69 D HA 0.516 5.157 4.640 0.002 0.000 0.226 69 D C 0.103 176.430 176.300 0.045 0.000 1.089 69 D CA -0.141 53.919 54.000 0.100 0.000 0.883 69 D CB 1.197 42.111 40.800 0.191 0.000 1.029 69 D HN 0.735 nan 8.370 nan 0.000 0.517 70 A N 3.248 126.096 122.820 0.046 0.000 2.328 70 A HA 0.648 4.969 4.320 0.002 0.000 0.284 70 A C 0.363 177.963 177.584 0.027 0.000 1.160 70 A CA -0.326 51.735 52.037 0.040 0.000 0.818 70 A CB 0.476 19.500 19.000 0.039 0.000 1.087 70 A HN 0.583 nan 8.150 nan 0.000 0.504 71 T N -0.516 114.054 114.554 0.027 0.000 2.883 71 T HA 0.711 5.061 4.350 0.002 0.000 0.301 71 T C -1.234 173.464 174.700 -0.004 0.000 1.158 71 T CA -0.577 61.525 62.100 0.003 0.000 1.007 71 T CB 1.927 70.793 68.868 -0.003 0.000 1.186 71 T HN 0.630 nan 8.240 nan 0.000 0.499 72 D N -1.035 119.332 120.400 -0.055 0.000 2.655 72 D HA 0.584 5.225 4.640 0.002 0.000 0.229 72 D C 1.142 177.336 176.300 -0.177 0.000 1.229 72 D CA -0.253 53.686 54.000 -0.101 0.000 0.807 72 D CB 1.386 42.139 40.800 -0.077 0.000 1.514 72 D HN 0.751 nan 8.370 nan 0.000 0.444 73 G N 0.419 109.055 108.800 -0.274 0.000 2.572 73 G HA2 0.022 3.983 3.960 0.002 0.000 0.216 73 G HA3 0.022 3.983 3.960 0.002 0.000 0.216 73 G C 0.512 175.289 174.900 -0.206 0.000 1.133 73 G CA 0.282 45.198 45.100 -0.307 0.000 0.791 73 G HN 0.329 nan 8.290 nan 0.000 0.538 74 S N 0.673 116.275 115.700 -0.163 0.000 2.422 74 S HA 0.452 4.923 4.470 0.002 0.000 0.298 74 S C -1.270 173.284 174.600 -0.076 0.000 1.118 74 S CA -1.442 56.699 58.200 -0.099 0.000 1.083 74 S CB 1.793 64.949 63.200 -0.074 0.000 0.971 74 S HN -0.094 nan 8.310 nan 0.000 0.478 75 P HA -0.072 nan 4.420 nan 0.000 0.216 75 P C 0.918 178.197 177.300 -0.034 0.000 1.150 75 P CA 1.002 64.072 63.100 -0.050 0.000 0.837 75 P CB 0.208 31.880 31.700 -0.045 0.000 0.786 76 E N -0.647 119.536 120.200 -0.027 0.000 2.051 76 E HA -0.121 4.230 4.350 0.002 0.000 0.192 76 E C 2.015 178.612 176.600 -0.005 0.000 0.991 76 E CA 1.020 57.411 56.400 -0.014 0.000 0.799 76 E CB -1.131 28.561 29.700 -0.013 0.000 0.748 76 E HN 0.203 nan 8.360 nan 0.000 0.449 77 L N -0.109 121.110 121.223 -0.007 0.000 2.109 77 L HA -0.072 4.269 4.340 0.002 0.000 0.207 77 L C 2.295 179.163 176.870 -0.004 0.000 1.086 77 L CA 0.909 55.755 54.840 0.010 0.000 0.760 77 L CB -0.415 41.640 42.059 -0.007 0.000 0.910 77 L HN 0.156 nan 8.230 nan 0.000 0.437 78 A N 0.048 122.853 122.820 -0.025 0.000 1.933 78 A HA -0.183 4.138 4.320 0.002 0.000 0.218 78 A C 2.494 180.066 177.584 -0.019 0.000 1.175 78 A CA 1.696 53.718 52.037 -0.025 0.000 0.628 78 A CB -0.565 18.412 19.000 -0.038 0.000 0.814 78 A HN 0.414 nan 8.150 nan 0.000 0.444 79 A N -0.263 122.547 122.820 -0.017 0.000 1.930 79 A HA -0.105 4.216 4.320 0.002 0.000 0.217 79 A C 1.970 179.546 177.584 -0.014 0.000 1.175 79 A CA 2.040 54.069 52.037 -0.015 0.000 0.627 79 A CB -0.423 18.570 19.000 -0.012 0.000 0.815 79 A HN 0.551 nan 8.150 nan 0.000 0.443 80 E N 0.457 120.652 120.200 -0.009 0.000 2.072 80 E HA -0.051 4.300 4.350 0.002 0.000 0.191 80 E C 1.971 178.547 176.600 -0.040 0.000 0.985 80 E CA 1.665 58.057 56.400 -0.013 0.000 0.801 80 E CB -0.488 29.219 29.700 0.012 0.000 0.750 80 E HN 0.437 nan 8.360 nan 0.000 0.452 81 A N 0.358 123.157 122.820 -0.036 0.000 1.933 81 A HA -0.177 4.144 4.320 0.002 0.000 0.218 81 A C 2.408 179.963 177.584 -0.047 0.000 1.175 81 A CA 2.237 54.241 52.037 -0.055 0.000 0.628 81 A CB -1.030 17.954 19.000 -0.026 0.000 0.814 81 A HN 0.446 nan 8.150 nan 0.000 0.444 82 S N -0.146 115.536 115.700 -0.030 0.000 2.399 82 S HA -0.217 4.254 4.470 0.002 0.000 0.231 82 S C 2.025 176.609 174.600 -0.027 0.000 1.022 82 S CA 1.336 59.522 58.200 -0.023 0.000 0.983 82 S CB -0.426 62.765 63.200 -0.016 0.000 0.803 82 S HN 0.640 nan 8.310 nan 0.000 0.480 83 R N 1.527 122.009 120.500 -0.031 0.000 2.075 83 R HA 0.060 4.401 4.340 0.002 0.000 0.232 83 R C 2.704 178.979 176.300 -0.042 0.000 1.126 83 R CA 1.222 57.304 56.100 -0.030 0.000 0.963 83 R CB -0.288 29.996 30.300 -0.025 0.000 0.858 83 R HN 0.548 nan 8.270 nan 0.000 0.435 84 R N 0.407 120.866 120.500 -0.067 0.000 2.075 84 R HA -0.070 4.270 4.340 0.002 0.000 0.232 84 R C 2.000 178.259 176.300 -0.068 0.000 1.126 84 R CA 1.548 57.593 56.100 -0.092 0.000 0.963 84 R CB -0.221 29.971 30.300 -0.181 0.000 0.858 84 R HN 0.297 nan 8.270 nan 0.000 0.435 85 L N -0.414 120.775 121.223 -0.057 0.000 2.240 85 L HA 0.175 4.516 4.340 0.002 0.000 0.211 85 L C 1.305 178.163 176.870 -0.020 0.000 1.106 85 L CA 0.643 55.463 54.840 -0.034 0.000 0.793 85 L CB -0.216 41.828 42.059 -0.024 0.000 0.927 85 L HN 0.619 nan 8.230 nan 0.000 0.446 86 G N 1.232 110.020 108.800 -0.020 0.000 2.221 86 G HA2 -0.267 3.693 3.960 0.002 0.000 0.265 86 G HA3 -0.267 3.693 3.960 0.002 0.000 0.265 86 G C 0.119 175.014 174.900 -0.007 0.000 1.041 86 G CA 0.178 45.270 45.100 -0.013 0.000 0.807 86 G HN 0.424 nan 8.290 nan 0.000 0.502 87 R N -1.171 119.325 120.500 -0.007 0.000 2.764 87 R HA 0.458 4.799 4.340 0.002 0.000 0.270 87 R C -3.132 173.167 176.300 -0.000 0.000 1.014 87 R CA -2.076 54.024 56.100 0.000 0.000 0.904 87 R CB 1.446 31.750 30.300 0.006 0.000 1.236 87 R HN 0.005 nan 8.270 nan 0.000 0.466 88 P HA 0.124 nan 4.420 nan 0.000 0.276 88 P C -0.910 176.393 177.300 0.005 0.000 1.253 88 P CA -0.249 62.853 63.100 0.003 0.000 0.766 88 P CB 0.695 32.399 31.700 0.007 0.000 0.845 89 V N 5.438 125.351 119.914 -0.002 0.000 2.313 89 V HA 0.288 4.409 4.120 0.002 0.000 0.278 89 V C 0.835 176.924 176.094 -0.010 0.000 1.017 89 V CA -0.688 61.611 62.300 -0.002 0.000 0.823 89 V CB 0.638 32.457 31.823 -0.006 0.000 1.010 89 V HN 0.524 nan 8.190 nan 0.000 0.443 90 R N 2.626 123.122 120.500 -0.007 0.000 2.531 90 R HA 0.567 4.908 4.340 0.002 0.000 0.273 90 R C -0.123 176.153 176.300 -0.040 0.000 1.070 90 R CA -0.489 55.599 56.100 -0.019 0.000 1.112 90 R CB 0.552 30.846 30.300 -0.009 0.000 1.049 90 R HN 0.467 nan 8.270 nan 0.000 0.508 94 F N 0.562 120.453 119.950 -0.098 0.000 2.087 94 F HA -0.233 4.295 4.527 0.002 0.000 0.299 94 F C 2.509 178.288 175.800 -0.035 0.000 1.100 94 F CA 2.323 60.305 58.000 -0.029 0.000 1.226 94 F CB -0.994 38.046 39.000 0.068 0.000 0.983 94 F HN 0.816 nan 8.300 nan 0.000 0.479 95 H N -0.935 118.261 119.070 0.209 0.000 2.561 95 H HA -0.004 4.553 4.556 0.001 0.000 0.278 95 H C 1.372 176.745 175.328 0.075 0.000 1.014 95 H CA 1.117 57.248 56.048 0.138 0.000 1.211 95 H CB -0.892 28.956 29.762 0.144 0.000 1.365 95 H HN 0.432 nan 8.280 nan 0.000 0.594 96 Q N 0.242 119.813 119.800 -0.381 0.000 2.425 96 Q HA 0.112 4.453 4.340 0.002 0.000 0.204 96 Q C 0.007 175.968 176.000 -0.064 0.000 0.933 96 Q CA -0.324 55.335 55.803 -0.240 0.000 0.939 96 Q CB 0.345 28.885 28.738 -0.330 0.000 1.044 96 Q HN 0.396 nan 8.270 nan 0.000 0.513 97 L N 2.816 124.035 121.223 -0.007 0.000 2.499 97 L HA -0.026 4.315 4.340 0.002 0.000 0.273 97 L C -0.116 176.792 176.870 0.063 0.000 1.195 97 L CA 0.871 55.740 54.840 0.048 0.000 0.882 97 L CB 0.556 42.662 42.059 0.077 0.000 1.133 97 L HN 0.122 nan 8.230 nan 0.000 0.483 98 D N 2.818 123.259 120.400 0.069 0.000 2.672 98 D HA 0.244 4.885 4.640 0.002 0.000 0.287 98 D C 0.008 176.347 176.300 0.066 0.000 1.559 98 D CA 0.127 54.166 54.000 0.065 0.000 0.796 98 D CB -0.341 40.486 40.800 0.046 0.000 1.181 98 D HN 0.603 nan 8.370 nan 0.000 0.458 99 A N 0.563 123.438 122.820 0.092 0.000 2.332 99 A HA 0.645 4.966 4.320 0.002 0.000 0.258 99 A C 0.006 177.618 177.584 0.046 0.000 1.087 99 A CA -0.240 51.836 52.037 0.064 0.000 0.802 99 A CB 0.361 19.429 19.000 0.113 0.000 1.042 99 A HN 0.334 nan 8.150 nan 0.000 0.489 100 I N 1.087 121.653 120.570 -0.006 0.000 2.478 100 I HA 0.237 4.408 4.170 0.002 0.000 0.287 100 I C -0.771 175.314 176.117 -0.054 0.000 1.042 100 I CA -0.506 60.792 61.300 -0.004 0.000 1.067 100 I CB 1.708 39.713 38.000 0.009 0.000 1.233 100 I HN 0.702 nan 8.210 nan 0.000 0.431 101 D N 4.899 125.264 120.400 -0.058 0.000 2.704 101 D HA -0.225 4.416 4.640 0.002 0.000 0.232 101 D C 0.777 177.001 176.300 -0.127 0.000 1.183 101 D CA 1.098 55.047 54.000 -0.085 0.000 0.647 101 D CB -0.343 40.414 40.800 -0.072 0.000 1.013 101 D HN 0.775 nan 8.370 nan 0.000 0.415 102 A N -0.628 122.059 122.820 -0.221 0.000 2.287 102 A HA 0.226 4.547 4.320 0.002 0.000 0.214 102 A C 0.067 177.322 177.584 -0.548 0.000 1.228 102 A CA 0.159 51.933 52.037 -0.440 0.000 0.939 102 A CB 0.646 19.247 19.000 -0.665 0.000 0.992 102 A HN 0.208 nan 8.150 nan 0.000 0.502 103 Y N -0.113 120.203 120.300 0.027 0.000 2.409 103 Y HA 0.389 4.940 4.550 0.001 0.000 0.343 103 Y C 0.328 176.262 175.900 0.057 0.000 0.973 103 Y CA -1.450 56.683 58.100 0.054 0.000 1.064 103 Y CB 1.321 39.827 38.460 0.076 0.000 1.207 103 Y HN 0.082 nan 8.280 nan 0.000 0.452 104 D N 1.510 122.048 120.400 0.230 0.000 2.269 104 D HA 0.171 4.812 4.640 0.002 0.000 0.208 104 D C 0.275 176.679 176.300 0.173 0.000 0.963 104 D CA 0.981 55.072 54.000 0.151 0.000 0.864 104 D CB 0.457 41.330 40.800 0.121 0.000 0.936 104 D HN 0.534 nan 8.370 nan 0.000 0.505 105 A N -0.289 122.677 122.820 0.244 0.000 2.612 105 A HA 0.551 4.872 4.320 0.002 0.000 0.293 105 A C -1.463 176.336 177.584 0.358 0.000 1.075 105 A CA -0.564 51.657 52.037 0.307 0.000 0.680 105 A CB 1.759 20.888 19.000 0.216 0.000 1.279 105 A HN -0.112 nan 8.150 nan 0.000 0.411 106 V N 1.460 121.659 119.914 0.475 0.000 2.577 106 V HA 0.544 4.665 4.120 0.002 0.000 0.303 106 V C -1.032 175.371 176.094 0.516 0.000 1.042 106 V CA -0.434 62.068 62.300 0.337 0.000 0.872 106 V CB 1.840 33.722 31.823 0.098 0.000 0.998 106 V HN 0.860 nan 8.190 nan 0.000 0.423 107 W N 5.578 126.937 121.300 0.098 0.000 2.471 107 W HA 0.762 5.422 4.660 0.001 0.000 0.318 107 W C -0.719 175.832 176.519 0.054 0.000 1.034 107 W CA -0.819 56.462 57.345 -0.107 0.000 1.224 107 W CB 1.924 31.184 29.460 -0.333 0.000 1.335 107 W HN 0.637 nan 8.180 nan 0.000 0.452 108 A N 5.910 128.501 122.820 -0.383 0.000 2.815 108 A HA 0.181 4.502 4.320 0.002 0.000 0.318 108 A C -1.299 175.992 177.584 -0.488 0.000 1.186 108 A CA -0.473 51.386 52.037 -0.296 0.000 0.754 108 A CB 0.032 18.959 19.000 -0.121 0.000 1.151 108 A HN 0.711 nan 8.150 nan 0.000 0.452 109 H N 2.439 121.141 119.070 -0.613 0.000 2.723 109 H HA 0.391 4.948 4.556 0.001 0.000 0.294 109 H C 0.912 176.146 175.328 -0.157 0.000 1.079 109 H CA 0.856 56.681 56.048 -0.372 0.000 1.411 109 H CB 0.900 30.570 29.762 -0.153 0.000 1.439 109 H HN 1.288 nan 8.280 nan 0.000 0.474 110 A N 3.691 126.192 122.820 -0.531 0.000 2.596 110 A HA -0.256 4.065 4.320 0.002 0.000 0.300 110 A C 1.453 178.914 177.584 -0.205 0.000 1.495 110 A CA 1.202 53.037 52.037 -0.337 0.000 0.769 110 A CB -2.308 16.541 19.000 -0.250 0.000 1.047 110 A HN 0.935 nan 8.150 nan 0.000 0.436 111 C N -3.708 115.443 119.300 -0.249 0.000 3.505 111 C HA 0.471 4.932 4.460 0.002 0.000 0.571 111 C C 1.843 176.777 174.990 -0.094 0.000 1.337 111 C CA 0.651 59.640 59.018 -0.048 0.000 2.562 111 C CB -0.667 27.193 27.740 0.200 0.000 3.703 111 C HN 0.555 nan 8.230 nan 0.000 0.526 112 L N 2.540 123.506 121.223 -0.428 0.000 2.551 112 L HA 0.021 4.362 4.340 0.002 0.000 0.228 112 L C 2.167 178.984 176.870 -0.089 0.000 1.153 112 L CA 0.843 55.422 54.840 -0.434 0.000 0.851 112 L CB -0.278 41.511 42.059 -0.450 0.000 0.959 112 L HN 0.458 nan 8.230 nan 0.000 0.451 113 L N -3.900 117.200 121.223 -0.205 0.000 2.551 113 L HA -0.073 4.268 4.340 0.002 0.000 0.228 113 L C 1.611 178.389 176.870 -0.153 0.000 1.153 113 L CA 1.431 56.232 54.840 -0.066 0.000 0.851 113 L CB -1.496 40.483 42.059 -0.134 0.000 0.959 113 L HN 0.158 nan 8.230 nan 0.000 0.451 114 H N -1.157 117.932 119.070 0.032 0.000 2.529 114 H HA 0.382 4.939 4.556 0.002 0.000 0.277 114 H C -0.141 175.389 175.328 0.335 0.000 1.004 114 H CA -0.592 55.519 56.048 0.106 0.000 1.167 114 H CB 0.686 30.509 29.762 0.103 0.000 1.445 114 H HN 0.144 nan 8.280 nan 0.000 0.554 115 V N 3.037 123.207 119.914 0.426 0.000 2.461 115 V HA 0.120 4.240 4.120 0.002 0.000 0.275 115 V C -2.033 174.275 176.094 0.356 0.000 1.047 115 V CA -2.089 60.436 62.300 0.375 0.000 0.955 115 V CB 1.205 33.213 31.823 0.308 0.000 0.988 115 V HN 0.078 nan 8.190 nan 0.000 0.471 116 P HA 0.073 nan 4.420 nan 0.000 0.262 116 P C 0.908 178.318 177.300 0.184 0.000 1.182 116 P CA 0.263 63.336 63.100 -0.045 0.000 0.761 116 P CB 0.412 31.991 31.700 -0.202 0.000 0.795 117 R N 2.454 123.115 120.500 0.269 0.000 2.134 117 R HA -0.221 4.120 4.340 0.002 0.000 0.248 117 R C 1.008 177.520 176.300 0.355 0.000 1.143 117 R CA 1.985 58.298 56.100 0.355 0.000 0.957 117 R CB -0.590 29.845 30.300 0.225 0.000 0.867 117 R HN 0.557 nan 8.270 nan 0.000 0.441 118 D N -0.043 120.479 120.400 0.203 0.000 2.378 118 D HA -0.086 4.555 4.640 0.002 0.000 0.222 118 D C 1.187 177.544 176.300 0.095 0.000 0.980 118 D CA 0.872 54.955 54.000 0.138 0.000 0.907 118 D CB 0.080 40.926 40.800 0.077 0.000 0.899 118 D HN 0.224 nan 8.370 nan 0.000 0.527 119 E N -0.391 119.873 120.200 0.108 0.000 2.511 119 E HA 0.049 4.400 4.350 0.002 0.000 0.209 119 E C 1.764 178.432 176.600 0.113 0.000 0.986 119 E CA -0.199 56.254 56.400 0.089 0.000 0.974 119 E CB 0.367 30.112 29.700 0.075 0.000 1.030 119 E HN 0.183 nan 8.360 nan 0.000 0.490 120 L N 1.563 122.874 121.223 0.147 0.000 2.012 120 L HA -0.108 4.233 4.340 0.002 0.000 0.210 120 L C 2.181 179.066 176.870 0.026 0.000 1.073 120 L CA 2.138 57.053 54.840 0.125 0.000 0.748 120 L CB -0.694 41.485 42.059 0.200 0.000 0.891 120 L HN 0.060 nan 8.230 nan 0.000 0.431 121 A N -0.783 122.023 122.820 -0.024 0.000 1.917 121 A HA -0.262 4.059 4.320 0.002 0.000 0.219 121 A C 2.027 179.603 177.584 -0.014 0.000 1.182 121 A CA 2.080 54.080 52.037 -0.063 0.000 0.633 121 A CB -0.915 18.034 19.000 -0.085 0.000 0.819 121 A HN 0.582 nan 8.150 nan 0.000 0.448 122 D N -0.385 120.024 120.400 0.016 0.000 2.144 122 D HA -0.094 4.547 4.640 0.002 0.000 0.199 122 D C 2.070 178.409 176.300 0.065 0.000 0.984 122 D CA 1.435 55.456 54.000 0.035 0.000 0.834 122 D CB -0.348 40.480 40.800 0.047 0.000 0.955 122 D HN 0.250 nan 8.370 nan 0.000 0.465 123 V N 1.314 121.278 119.914 0.083 0.000 2.358 123 V HA -0.188 3.933 4.120 0.002 0.000 0.246 123 V C 2.634 178.763 176.094 0.058 0.000 1.047 123 V CA 0.990 63.350 62.300 0.100 0.000 1.035 123 V CB -0.393 31.502 31.823 0.120 0.000 0.658 123 V HN 0.191 nan 8.190 nan 0.000 0.452 124 L N -0.134 121.113 121.223 0.040 0.000 2.131 124 L HA -0.195 4.146 4.340 0.002 0.000 0.210 124 L C 2.543 179.525 176.870 0.187 0.000 1.092 124 L CA 1.690 56.578 54.840 0.081 0.000 0.759 124 L CB -0.623 41.413 42.059 -0.038 0.000 0.903 124 L HN 0.326 nan 8.230 nan 0.000 0.435 125 K N 0.824 121.291 120.400 0.111 0.000 2.097 125 K HA -0.142 4.179 4.320 0.002 0.000 0.205 125 K C 2.135 178.827 176.600 0.153 0.000 1.050 125 K CA 1.042 57.385 56.287 0.094 0.000 0.938 125 K CB 0.008 32.505 32.500 -0.005 0.000 0.718 125 K HN 0.254 nan 8.250 nan 0.000 0.442 126 L N 0.801 122.093 121.223 0.116 0.000 2.083 126 L HA -0.170 4.171 4.340 0.002 0.000 0.209 126 L C 2.327 179.267 176.870 0.117 0.000 1.083 126 L CA 1.023 55.932 54.840 0.115 0.000 0.752 126 L CB -0.338 41.780 42.059 0.099 0.000 0.899 126 L HN 0.209 nan 8.230 nan 0.000 0.433 127 I N -1.598 119.012 120.570 0.067 0.000 2.315 127 I HA -0.288 3.883 4.170 0.002 0.000 0.248 127 I C 2.402 178.589 176.117 0.117 0.000 1.117 127 I CA 1.354 62.626 61.300 -0.048 0.000 1.404 127 I CB -0.327 37.406 38.000 -0.446 0.000 1.071 127 I HN 0.373 nan 8.210 nan 0.000 0.419 128 W N 2.347 123.694 121.300 0.079 0.000 2.335 128 W HA -0.228 4.433 4.660 0.001 0.000 0.311 128 W C 2.699 179.218 176.519 0.000 0.000 1.213 128 W CA 1.580 58.949 57.345 0.039 0.000 1.274 128 W CB -0.097 29.243 29.460 -0.199 0.000 1.148 128 W HN -0.091 nan 8.180 nan 0.000 0.498 129 R N -0.255 120.493 120.500 0.414 0.000 2.096 129 R HA -0.105 4.236 4.340 0.002 0.000 0.235 129 R C 2.337 178.686 176.300 0.082 0.000 1.127 129 R CA 1.426 57.691 56.100 0.275 0.000 0.968 129 R CB -0.848 29.605 30.300 0.255 0.000 0.861 129 R HN 0.233 nan 8.270 nan 0.000 0.440 130 A N 1.012 123.894 122.820 0.103 0.000 2.066 130 A HA 0.022 4.342 4.320 0.002 0.000 0.218 130 A C 1.011 178.671 177.584 0.127 0.000 1.157 130 A CA 0.474 52.592 52.037 0.135 0.000 0.670 130 A CB -0.173 18.968 19.000 0.235 0.000 0.804 130 A HN 0.100 nan 8.150 nan 0.000 0.453 131 L N 0.572 121.820 121.223 0.041 0.000 2.417 131 L HA 0.167 4.508 4.340 0.002 0.000 0.268 131 L C 0.308 177.124 176.870 -0.091 0.000 1.158 131 L CA -0.318 54.535 54.840 0.021 0.000 0.819 131 L CB 0.871 42.929 42.059 -0.002 0.000 1.112 131 L HN 0.204 nan 8.230 nan 0.000 0.458 132 K N 2.912 123.290 120.400 -0.036 0.000 2.126 132 K HA 0.300 4.621 4.320 0.002 0.000 0.257 132 K C -2.321 174.218 176.600 -0.102 0.000 1.007 132 K CA -1.668 54.577 56.287 -0.071 0.000 0.928 132 K CB 0.389 32.874 32.500 -0.024 0.000 1.013 132 K HN 0.247 nan 8.250 nan 0.000 0.473 133 P HA -0.085 nan 4.420 nan 0.000 0.262 133 P C 0.397 177.674 177.300 -0.038 0.000 1.182 133 P CA 1.078 64.114 63.100 -0.106 0.000 0.761 133 P CB 0.426 32.085 31.700 -0.069 0.000 0.795 134 G N 2.053 110.845 108.800 -0.013 0.000 2.176 134 G HA2 -0.177 3.784 3.960 0.002 0.000 0.253 134 G HA3 -0.177 3.784 3.960 0.002 0.000 0.253 134 G C 0.653 175.591 174.900 0.063 0.000 0.979 134 G CA -0.212 44.910 45.100 0.037 0.000 0.641 134 G HN 0.881 nan 8.290 nan 0.000 0.530 135 G N -0.599 108.238 108.800 0.062 0.000 2.594 135 G HA2 0.564 4.525 3.960 0.002 0.000 0.243 135 G HA3 0.564 4.525 3.960 0.002 0.000 0.243 135 G C -0.198 174.818 174.900 0.194 0.000 1.229 135 G CA 0.190 45.358 45.100 0.114 0.000 0.843 135 G HN 1.084 nan 8.290 nan 0.000 0.578 136 L N 1.202 122.553 121.223 0.214 0.000 2.307 136 L HA 0.765 5.106 4.340 0.002 0.000 0.284 136 L C -1.282 175.892 176.870 0.507 0.000 1.023 136 L CA -1.040 53.973 54.840 0.288 0.000 0.810 136 L CB 1.450 43.599 42.059 0.149 0.000 1.231 136 L HN 0.385 nan 8.230 nan 0.000 0.423 137 F N 6.200 126.332 119.950 0.303 0.000 2.507 137 F HA 0.444 4.972 4.527 0.002 0.000 0.328 137 F C -1.828 174.115 175.800 0.239 0.000 1.136 137 F CA -1.053 57.118 58.000 0.284 0.000 0.930 137 F CB 1.028 40.138 39.000 0.183 0.000 1.166 137 F HN 0.524 nan 8.300 nan 0.000 0.436 138 Y N 5.257 125.561 120.300 0.007 0.000 2.377 138 Y HA 0.822 5.373 4.550 0.001 0.000 0.339 138 Y C -1.498 174.018 175.900 -0.640 0.000 1.011 138 Y CA -0.900 56.966 58.100 -0.391 0.000 1.093 138 Y CB 1.552 39.819 38.460 -0.322 0.000 1.201 138 Y HN 0.905 nan 8.280 nan 0.000 0.455 139 A N 3.752 125.829 122.820 -1.239 0.000 2.488 139 A HA 0.667 4.988 4.320 0.002 0.000 0.298 139 A C -1.278 175.580 177.584 -1.211 0.000 1.044 139 A CA -0.323 51.087 52.037 -1.044 0.000 0.693 139 A CB 0.927 19.523 19.000 -0.674 0.000 1.272 139 A HN 1.006 nan 8.150 nan 0.000 0.402 140 S N 0.788 115.836 115.700 -1.086 0.000 2.578 140 S HA 0.920 5.391 4.470 0.002 0.000 0.301 140 S C -0.969 173.168 174.600 -0.770 0.000 1.091 140 S CA -0.519 57.211 58.200 -0.783 0.000 1.032 140 S CB 0.964 63.840 63.200 -0.540 0.000 1.064 140 S HN 0.643 nan 8.310 nan 0.000 0.508 141 Y N -0.433 119.721 120.300 -0.244 0.000 2.553 141 Y HA 0.485 5.036 4.550 0.001 0.000 0.347 141 Y C 0.011 175.818 175.900 -0.155 0.000 1.019 141 Y CA -1.151 56.863 58.100 -0.144 0.000 1.032 141 Y CB 1.856 40.246 38.460 -0.117 0.000 1.284 141 Y HN 0.548 nan 8.280 nan 0.000 0.466 142 K N 1.962 122.348 120.400 -0.024 0.000 2.276 142 K HA 0.333 4.654 4.320 0.002 0.000 0.285 142 K C -0.138 176.414 176.600 -0.080 0.000 1.062 142 K CA -0.404 55.712 56.287 -0.286 0.000 0.918 142 K CB 0.868 33.185 32.500 -0.306 0.000 1.055 142 K HN 0.771 nan 8.250 nan 0.000 0.477 143 S N 1.562 117.172 115.700 -0.149 0.000 2.593 143 S HA 0.653 5.124 4.470 0.002 0.000 0.269 143 S C 0.475 175.022 174.600 -0.087 0.000 1.334 143 S CA -0.286 57.862 58.200 -0.086 0.000 1.015 143 S CB 1.502 64.640 63.200 -0.103 0.000 0.912 143 S HN 0.782 nan 8.310 nan 0.000 0.541 144 G N 0.238 108.985 108.800 -0.088 0.000 2.427 144 G HA2 0.459 4.420 3.960 0.002 0.000 0.306 144 G HA3 0.459 4.420 3.960 0.002 0.000 0.306 144 G C -1.450 173.368 174.900 -0.136 0.000 1.280 144 G CA -0.830 44.173 45.100 -0.161 0.000 0.837 144 G HN 0.621 nan 8.290 nan 0.000 0.482 145 E N -0.285 119.820 120.200 -0.158 0.000 3.157 145 E HA 0.480 4.831 4.350 0.002 0.000 0.203 145 E C 0.115 176.637 176.600 -0.130 0.000 0.982 145 E CA 0.098 56.420 56.400 -0.131 0.000 1.217 145 E CB 1.255 30.889 29.700 -0.111 0.000 1.123 145 E HN 1.268 nan 8.360 nan 0.000 0.457 146 G N 2.085 110.804 108.800 -0.135 0.000 2.301 146 G HA2 -0.055 3.906 3.960 0.002 0.000 0.290 146 G HA3 -0.055 3.906 3.960 0.002 0.000 0.290 146 G C -0.837 174.054 174.900 -0.016 0.000 1.669 146 G CA -1.140 43.892 45.100 -0.113 0.000 0.945 146 G HN 0.196 nan 8.290 nan 0.000 0.710 147 E N 0.285 120.455 120.200 -0.050 0.000 2.436 147 E HA 0.531 4.882 4.350 0.002 0.000 0.262 147 E C 0.745 177.406 176.600 0.101 0.000 1.063 147 E CA 0.096 56.481 56.400 -0.024 0.000 0.944 147 E CB 1.246 30.971 29.700 0.042 0.000 0.950 147 E HN 1.386 nan 8.360 nan 0.000 0.444 148 G N 0.683 109.520 108.800 0.061 0.000 2.634 148 G HA2 0.469 4.430 3.960 0.002 0.000 0.309 148 G HA3 0.469 4.430 3.960 0.002 0.000 0.309 148 G C -1.534 173.431 174.900 0.108 0.000 1.299 148 G CA -1.120 44.092 45.100 0.186 0.000 0.798 148 G HN 0.543 nan 8.290 nan 0.000 0.490 149 R N 0.148 120.761 120.500 0.188 0.000 2.564 149 R HA 0.438 4.779 4.340 0.002 0.000 0.284 149 R C -0.984 175.417 176.300 0.167 0.000 1.031 149 R CA -0.597 55.603 56.100 0.167 0.000 0.904 149 R CB 1.732 32.116 30.300 0.140 0.000 1.199 149 R HN 0.777 nan 8.270 nan 0.000 0.443 150 D N 2.453 122.962 120.400 0.183 0.000 2.414 150 D HA 0.050 4.691 4.640 0.002 0.000 0.259 150 D C 0.260 176.595 176.300 0.058 0.000 1.269 150 D CA -0.316 53.753 54.000 0.115 0.000 1.028 150 D CB 0.701 41.571 40.800 0.116 0.000 1.093 150 D HN 0.455 nan 8.370 nan 0.000 0.545 151 K N -0.994 119.430 120.400 0.039 0.000 2.442 151 K HA 0.060 4.381 4.320 0.002 0.000 0.198 151 K C 1.313 177.933 176.600 0.033 0.000 1.042 151 K CA 0.552 56.860 56.287 0.035 0.000 0.958 151 K CB -0.228 32.293 32.500 0.034 0.000 0.766 151 K HN 0.351 nan 8.250 nan 0.000 0.474 152 L N -0.200 121.018 121.223 -0.008 0.000 2.628 152 L HA 0.205 4.546 4.340 0.002 0.000 0.229 152 L C 0.703 177.514 176.870 -0.098 0.000 1.137 152 L CA -0.050 54.751 54.840 -0.065 0.000 0.909 152 L CB 0.081 41.954 42.059 -0.311 0.000 1.137 152 L HN 0.130 nan 8.230 nan 0.000 0.470 153 A N 0.196 122.992 122.820 -0.041 0.000 3.028 153 A HA -0.214 4.107 4.320 0.002 0.000 0.248 153 A C 0.510 178.059 177.584 -0.057 0.000 1.316 153 A CA 0.650 52.678 52.037 -0.015 0.000 1.003 153 A CB -1.783 17.228 19.000 0.019 0.000 1.148 153 A HN 0.476 nan 8.150 nan 0.000 0.828 154 R N -0.754 119.675 120.500 -0.119 0.000 2.265 154 R HA 0.470 4.811 4.340 0.002 0.000 0.314 154 R C -0.096 176.195 176.300 -0.015 0.000 1.053 154 R CA -0.406 55.594 56.100 -0.166 0.000 0.931 154 R CB 0.641 30.783 30.300 -0.262 0.000 1.024 154 R HN 0.493 nan 8.270 nan 0.000 0.457 155 Y N 3.263 123.458 120.300 -0.177 0.000 2.319 155 Y HA 0.159 4.711 4.550 0.002 0.000 0.328 155 Y C -1.138 174.594 175.900 -0.279 0.000 1.133 155 Y CA -0.104 57.925 58.100 -0.118 0.000 1.265 155 Y CB 0.502 38.906 38.460 -0.093 0.000 1.218 155 Y HN 0.424 nan 8.280 nan 0.000 0.508 156 Y N 4.129 123.721 120.300 -1.181 0.000 2.442 156 Y HA 0.196 4.746 4.550 0.001 0.000 0.344 156 Y C 0.591 175.598 175.900 -1.488 0.000 0.976 156 Y CA -1.096 56.260 58.100 -1.240 0.000 1.040 156 Y CB 1.449 38.886 38.460 -1.706 0.000 1.228 156 Y HN 0.709 nan 8.280 nan 0.000 0.451 157 N N -0.082 118.189 118.700 -0.715 0.000 2.467 157 N HA -0.088 4.652 4.740 0.002 0.000 0.184 157 N C -0.616 174.693 175.510 -0.335 0.000 1.106 157 N CA 0.056 52.853 53.050 -0.423 0.000 0.892 157 N CB -0.434 37.991 38.487 -0.104 0.000 0.969 157 N HN 0.531 nan 8.380 nan 0.000 0.454 158 Y N 0.183 120.354 120.300 -0.215 0.000 3.003 158 Y HA -0.178 4.372 4.550 0.001 0.000 0.211 158 Y C -2.059 173.665 175.900 -0.293 0.000 1.192 158 Y CA -0.528 57.437 58.100 -0.225 0.000 0.795 158 Y CB -2.101 36.224 38.460 -0.226 0.000 1.172 158 Y HN 0.331 nan 8.280 nan 0.000 0.420 159 P HA 0.377 nan 4.420 nan 0.000 0.283 159 P C -0.174 177.080 177.300 -0.077 0.000 1.278 159 P CA -0.487 62.474 63.100 -0.231 0.000 0.834 159 P CB 2.003 33.603 31.700 -0.167 0.000 1.150 160 S N -1.487 114.211 115.700 -0.004 0.000 2.722 160 S HA 0.218 4.689 4.470 0.002 0.000 0.292 160 S C 1.237 175.868 174.600 0.050 0.000 1.135 160 S CA -0.522 57.688 58.200 0.017 0.000 1.003 160 S CB 1.209 64.430 63.200 0.034 0.000 1.067 160 S HN 0.592 nan 8.310 nan 0.000 0.546 161 E N 0.419 120.624 120.200 0.009 0.000 2.110 161 E HA -0.198 4.153 4.350 0.002 0.000 0.193 161 E C 1.298 177.904 176.600 0.010 0.000 0.988 161 E CA 1.393 57.783 56.400 -0.016 0.000 0.804 161 E CB -0.161 29.520 29.700 -0.032 0.000 0.745 161 E HN 0.750 nan 8.360 nan 0.000 0.458 162 E N -0.043 120.182 120.200 0.042 0.000 2.077 162 E HA -0.185 4.166 4.350 0.002 0.000 0.193 162 E C 1.309 177.958 176.600 0.082 0.000 0.989 162 E CA 1.302 57.731 56.400 0.048 0.000 0.800 162 E CB -0.486 29.247 29.700 0.055 0.000 0.746 162 E HN 0.458 nan 8.360 nan 0.000 0.452 163 W N 0.747 122.019 121.300 -0.047 0.000 2.381 163 W HA -0.064 4.596 4.660 0.001 0.000 0.301 163 W C 1.634 178.126 176.519 -0.045 0.000 1.205 163 W CA 1.236 58.557 57.345 -0.040 0.000 1.285 163 W CB -0.175 29.257 29.460 -0.046 0.000 1.133 163 W HN 0.010 nan 8.180 nan 0.000 0.521 164 L N 0.299 121.622 121.223 0.166 0.000 2.012 164 L HA -0.235 4.105 4.340 0.002 0.000 0.210 164 L C 2.688 179.561 176.870 0.004 0.000 1.073 164 L CA 1.690 56.538 54.840 0.014 0.000 0.748 164 L CB -0.862 41.138 42.059 -0.098 0.000 0.891 164 L HN -0.078 nan 8.230 nan 0.000 0.431 165 R N -0.351 120.123 120.500 -0.044 0.000 2.105 165 R HA -0.165 4.176 4.340 0.002 0.000 0.239 165 R C 2.385 178.679 176.300 -0.009 0.000 1.135 165 R CA 1.322 57.403 56.100 -0.033 0.000 0.967 165 R CB -0.455 29.816 30.300 -0.048 0.000 0.861 165 R HN 0.386 nan 8.270 nan 0.000 0.442 166 A N 1.056 123.812 122.820 -0.106 0.000 1.898 166 A HA -0.129 4.192 4.320 0.002 0.000 0.216 166 A C 1.989 179.454 177.584 -0.198 0.000 1.181 166 A CA 1.054 52.998 52.037 -0.154 0.000 0.620 166 A CB -0.202 18.659 19.000 -0.232 0.000 0.819 166 A HN 0.098 nan 8.150 nan 0.000 0.442 167 R N -1.479 118.816 120.500 -0.343 0.000 2.075 167 R HA -0.078 4.263 4.340 0.002 0.000 0.232 167 R C 1.908 178.151 176.300 -0.095 0.000 1.126 167 R CA 1.445 57.339 56.100 -0.343 0.000 0.963 167 R CB -1.003 28.940 30.300 -0.595 0.000 0.858 167 R HN 0.713 nan 8.270 nan 0.000 0.435 168 Y N 0.983 121.251 120.300 -0.054 0.000 2.224 168 Y HA -0.173 4.379 4.550 0.002 0.000 0.289 168 Y C 2.521 178.629 175.900 0.347 0.000 1.146 168 Y CA 1.431 59.637 58.100 0.177 0.000 1.182 168 Y CB -0.298 38.152 38.460 -0.017 0.000 0.983 168 Y HN 0.116 nan 8.280 nan 0.000 0.524 169 A N 0.074 123.076 122.820 0.304 0.000 1.969 169 A HA -0.186 4.135 4.320 0.002 0.000 0.218 169 A C 1.962 179.586 177.584 0.066 0.000 1.169 169 A CA 1.758 53.917 52.037 0.204 0.000 0.635 169 A CB -0.481 18.582 19.000 0.105 0.000 0.810 169 A HN 0.534 nan 8.150 nan 0.000 0.445 170 E N -0.154 120.052 120.200 0.010 0.000 2.152 170 E HA -0.006 4.345 4.350 0.002 0.000 0.192 170 E C 2.237 178.791 176.600 -0.077 0.000 0.983 170 E CA 0.697 57.063 56.400 -0.055 0.000 0.818 170 E CB -0.247 29.402 29.700 -0.086 0.000 0.758 170 E HN 0.612 nan 8.360 nan 0.000 0.467 171 A N 1.308 124.115 122.820 -0.022 0.000 1.933 171 A HA 0.111 4.432 4.320 0.002 0.000 0.218 171 A C 1.249 178.679 177.584 -0.256 0.000 1.175 171 A CA 1.533 53.542 52.037 -0.046 0.000 0.628 171 A CB -0.136 18.931 19.000 0.112 0.000 0.814 171 A HN 0.328 nan 8.150 nan 0.000 0.444 172 G N -3.323 105.267 108.800 -0.350 0.000 2.349 172 G HA2 0.425 4.386 3.960 0.002 0.000 0.294 172 G HA3 0.425 4.386 3.960 0.002 0.000 0.294 172 G C -1.007 173.445 174.900 -0.746 0.000 1.380 172 G CA -0.042 44.539 45.100 -0.865 0.000 0.811 172 G HN 0.115 nan 8.290 nan 0.000 0.519 173 T N 1.124 115.263 114.554 -0.690 0.000 2.737 173 T HA 0.435 4.786 4.350 0.002 0.000 0.296 173 T C -0.919 173.708 174.700 -0.121 0.000 0.922 173 T CA 0.468 62.421 62.100 -0.246 0.000 1.079 173 T CB 0.169 68.989 68.868 -0.081 0.000 0.892 173 T HN 0.348 nan 8.240 nan 0.000 0.514 174 W N 1.209 122.671 121.300 0.271 0.000 2.529 174 W HA 0.564 5.225 4.660 0.002 0.000 0.321 174 W C 0.999 177.627 176.519 0.181 0.000 1.047 174 W CA -1.210 56.304 57.345 0.282 0.000 1.216 174 W CB 0.988 30.606 29.460 0.263 0.000 1.357 174 W HN 0.721 nan 8.180 nan 0.000 0.489 175 A N 2.211 125.268 122.820 0.394 0.000 2.015 175 A HA 0.057 4.378 4.320 0.002 0.000 0.219 175 A C 0.770 178.479 177.584 0.209 0.000 1.163 175 A CA 1.597 53.779 52.037 0.242 0.000 0.646 175 A CB -0.399 18.717 19.000 0.192 0.000 0.806 175 A HN 0.564 nan 8.150 nan 0.000 0.448 176 S N -2.718 113.125 115.700 0.239 0.000 2.547 176 S HA 0.580 5.051 4.470 0.002 0.000 0.270 176 S C -1.297 173.363 174.600 0.099 0.000 1.150 176 S CA -0.578 57.710 58.200 0.146 0.000 0.850 176 S CB 1.669 64.931 63.200 0.104 0.000 1.118 176 S HN 0.489 nan 8.310 nan 0.000 0.461 177 V N 1.165 121.090 119.914 0.019 0.000 2.488 177 V HA 0.829 4.950 4.120 0.002 0.000 0.293 177 V C -0.040 175.995 176.094 -0.098 0.000 1.027 177 V CA -0.197 62.039 62.300 -0.106 0.000 0.862 177 V CB 1.117 32.859 31.823 -0.136 0.000 1.008 177 V HN 1.359 nan 8.190 nan 0.000 0.428 178 A N 4.665 127.416 122.820 -0.115 0.000 2.342 178 A HA 0.973 5.294 4.320 0.002 0.000 0.323 178 A C -0.970 176.553 177.584 -0.101 0.000 1.125 178 A CA -0.621 51.374 52.037 -0.069 0.000 0.785 178 A CB 1.852 20.844 19.000 -0.014 0.000 1.221 178 A HN 0.734 nan 8.150 nan 0.000 0.463 179 V N 2.346 122.221 119.914 -0.064 0.000 2.686 179 V HA 0.587 4.708 4.120 0.002 0.000 0.306 179 V C -0.455 175.646 176.094 0.012 0.000 1.065 179 V CA -0.494 61.772 62.300 -0.056 0.000 0.894 179 V CB 1.710 33.477 31.823 -0.094 0.000 1.004 179 V HN 1.114 nan 8.190 nan 0.000 0.424 180 E N 2.738 122.982 120.200 0.073 0.000 2.393 180 E HA 0.825 5.176 4.350 0.002 0.000 0.273 180 E C -0.905 175.818 176.600 0.205 0.000 0.918 180 E CA -0.778 55.691 56.400 0.115 0.000 0.773 180 E CB 2.451 32.219 29.700 0.113 0.000 1.275 180 E HN 0.632 nan 8.360 nan 0.000 0.451 181 S N 0.777 116.588 115.700 0.185 0.000 2.648 181 S HA 0.814 5.285 4.470 0.002 0.000 0.305 181 S C -0.455 174.306 174.600 0.269 0.000 1.094 181 S CA -0.327 58.005 58.200 0.220 0.000 0.983 181 S CB 1.419 64.682 63.200 0.106 0.000 1.101 181 S HN 0.904 nan 8.310 nan 0.000 0.514 182 S N -0.074 115.818 115.700 0.320 0.000 2.618 182 S HA 0.719 5.190 4.470 0.002 0.000 0.277 182 S C -1.469 173.299 174.600 0.281 0.000 1.138 182 S CA -0.772 57.603 58.200 0.292 0.000 0.844 182 S CB 1.616 65.044 63.200 0.380 0.000 1.127 182 S HN 0.832 nan 8.310 nan 0.000 0.474 183 E N -0.311 120.016 120.200 0.213 0.000 2.187 183 E HA 0.752 5.103 4.350 0.002 0.000 0.268 183 E C -0.237 176.490 176.600 0.211 0.000 0.896 183 E CA -0.115 56.401 56.400 0.193 0.000 0.766 183 E CB 1.511 31.275 29.700 0.106 0.000 1.142 183 E HN 1.119 nan 8.360 nan 0.000 0.408 184 G N 2.638 111.611 108.800 0.289 0.000 2.623 184 G HA2 0.373 4.334 3.960 0.002 0.000 0.290 184 G HA3 0.373 4.334 3.960 0.002 0.000 0.290 184 G C -1.322 173.750 174.900 0.288 0.000 1.437 184 G CA -0.947 44.303 45.100 0.250 0.000 0.798 184 G HN 0.377 nan 8.290 nan 0.000 0.488 185 K N 0.057 120.573 120.400 0.194 0.000 2.172 185 K HA 0.563 4.884 4.320 0.002 0.000 0.276 185 K C 0.701 177.439 176.600 0.231 0.000 1.013 185 K CA -0.303 56.080 56.287 0.160 0.000 0.913 185 K CB 1.937 34.486 32.500 0.081 0.000 1.055 185 K HN 0.596 nan 8.250 nan 0.000 0.461 186 G N 0.931 109.864 108.800 0.221 0.000 2.588 186 G HA2 0.034 3.995 3.960 0.002 0.000 0.281 186 G HA3 0.034 3.995 3.960 0.002 0.000 0.281 186 G C 0.321 175.384 174.900 0.271 0.000 1.236 186 G CA -0.480 44.799 45.100 0.297 0.000 0.969 186 G HN 0.665 nan 8.290 nan 0.000 0.504 187 F N 0.673 120.758 119.950 0.225 0.000 2.161 187 F HA -0.149 4.378 4.527 0.001 0.000 0.300 187 F C 2.369 178.263 175.800 0.157 0.000 1.089 187 F CA 2.093 60.229 58.000 0.228 0.000 1.282 187 F CB 0.164 39.388 39.000 0.373 0.000 1.010 187 F HN 0.436 nan 8.300 nan 0.000 0.485 188 D N -0.772 119.757 120.400 0.215 0.000 2.371 188 D HA -0.130 4.511 4.640 0.002 0.000 0.234 188 D C 0.678 176.979 176.300 0.002 0.000 1.049 188 D CA 0.514 54.564 54.000 0.083 0.000 0.907 188 D CB -0.527 40.331 40.800 0.097 0.000 0.891 188 D HN 0.372 nan 8.370 nan 0.000 0.531 189 Q N -1.324 118.470 119.800 -0.010 0.000 2.416 189 Q HA -0.160 4.181 4.340 0.002 0.000 0.235 189 Q C -0.635 175.364 176.000 -0.002 0.000 0.773 189 Q CA 1.047 56.839 55.803 -0.018 0.000 1.286 189 Q CB -1.798 26.913 28.738 -0.046 0.000 1.556 189 Q HN 0.542 nan 8.270 nan 0.000 0.650 190 E N 0.528 120.731 120.200 0.005 0.000 2.266 190 E HA 0.392 4.743 4.350 0.002 0.000 0.277 190 E C 0.572 177.167 176.600 -0.009 0.000 1.018 190 E CA -0.618 55.771 56.400 -0.017 0.000 0.840 190 E CB 0.794 30.468 29.700 -0.045 0.000 1.082 190 E HN 0.217 nan 8.360 nan 0.000 0.395 191 L N 1.617 122.828 121.223 -0.020 0.000 2.453 191 L HA 0.314 4.655 4.340 0.002 0.000 0.272 191 L C 0.356 177.193 176.870 -0.055 0.000 1.182 191 L CA 0.103 54.939 54.840 -0.007 0.000 0.858 191 L CB 0.400 42.451 42.059 -0.014 0.000 1.120 191 L HN 0.512 nan 8.230 nan 0.000 0.474 192 A N 3.575 126.371 122.820 -0.040 0.000 2.594 192 A HA 0.517 4.838 4.320 0.002 0.000 0.295 192 A C -1.255 176.221 177.584 -0.181 0.000 1.071 192 A CA -0.610 51.311 52.037 -0.194 0.000 0.685 192 A CB 1.836 20.610 19.000 -0.376 0.000 1.285 192 A HN 0.643 nan 8.150 nan 0.000 0.405 193 Q N 0.707 120.347 119.800 -0.267 0.000 2.256 193 Q HA 0.677 5.018 4.340 0.002 0.000 0.257 193 Q C -1.888 173.912 176.000 -0.334 0.000 0.936 193 Q CA -0.335 55.385 55.803 -0.139 0.000 0.903 193 Q CB 0.802 29.488 28.738 -0.086 0.000 1.263 193 Q HN 0.539 nan 8.270 nan 0.000 0.440 194 F N 2.925 122.841 119.950 -0.056 0.000 2.469 194 F HA 0.453 4.981 4.527 0.001 0.000 0.332 194 F C -0.425 175.203 175.800 -0.288 0.000 1.103 194 F CA -0.746 57.144 58.000 -0.184 0.000 0.979 194 F CB 1.346 40.206 39.000 -0.233 0.000 1.137 194 F HN 0.371 nan 8.300 nan 0.000 0.463 195 L N 4.185 125.309 121.223 -0.165 0.000 2.296 195 L HA 0.412 4.753 4.340 0.002 0.000 0.286 195 L C -0.614 176.051 176.870 -0.342 0.000 1.023 195 L CA -0.674 54.070 54.840 -0.159 0.000 0.812 195 L CB 1.042 43.065 42.059 -0.060 0.000 1.223 195 L HN 0.551 nan 8.230 nan 0.000 0.421 196 H N 3.704 122.744 119.070 -0.049 0.000 2.623 196 H HA 0.308 4.865 4.556 0.002 0.000 0.299 196 H C -0.695 174.466 175.328 -0.279 0.000 1.052 196 H CA -0.485 55.428 56.048 -0.226 0.000 1.231 196 H CB 1.815 31.574 29.762 -0.006 0.000 1.389 196 H HN 0.207 nan 8.280 nan 0.000 0.469 197 V N 3.407 123.091 119.914 -0.384 0.000 2.370 197 V HA 0.172 4.293 4.120 0.002 0.000 0.279 197 V C 0.362 176.157 176.094 -0.499 0.000 1.029 197 V CA -0.406 61.632 62.300 -0.437 0.000 0.870 197 V CB 1.335 32.812 31.823 -0.577 0.000 0.984 197 V HN 0.677 nan 8.190 nan 0.000 0.451 198 S N 4.071 119.591 115.700 -0.299 0.000 2.498 198 S HA 0.722 5.193 4.470 0.002 0.000 0.317 198 S C -0.297 174.180 174.600 -0.206 0.000 1.090 198 S CA -0.610 57.500 58.200 -0.149 0.000 1.089 198 S CB 1.646 64.903 63.200 0.096 0.000 0.997 198 S HN 0.771 nan 8.310 nan 0.000 0.470 199 V N 1.544 121.316 119.914 -0.237 0.000 2.864 199 V HA 0.760 4.881 4.120 0.002 0.000 0.314 199 V C -0.793 175.369 176.094 0.113 0.000 1.073 199 V CA -1.122 61.062 62.300 -0.194 0.000 0.956 199 V CB 1.860 33.258 31.823 -0.709 0.000 1.023 199 V HN 0.663 nan 8.190 nan 0.000 0.435 200 R N 1.909 122.570 120.500 0.268 0.000 2.494 200 R HA 0.496 4.837 4.340 0.002 0.000 0.305 200 R C -0.647 175.960 176.300 0.512 0.000 0.959 200 R CA -0.709 55.590 56.100 0.331 0.000 0.864 200 R CB 2.183 32.610 30.300 0.212 0.000 1.159 200 R HN 0.957 nan 8.270 nan 0.000 0.446 201 K N 3.483 124.118 120.400 0.391 0.000 2.218 201 K HA 0.289 4.609 4.320 0.002 0.000 0.276 201 K C -2.219 174.437 176.600 0.095 0.000 1.022 201 K CA -1.574 54.815 56.287 0.170 0.000 0.946 201 K CB 0.731 33.115 32.500 -0.193 0.000 1.000 201 K HN 0.129 nan 8.250 nan 0.000 0.468 202 P HA -0.071 nan 4.420 nan 0.000 0.266 202 P C -0.814 176.505 177.300 0.033 0.000 1.193 202 P CA 0.214 63.370 63.100 0.093 0.000 0.770 202 P CB 0.481 32.260 31.700 0.131 0.000 0.836 203 E N 1.387 121.613 120.200 0.044 0.000 2.392 203 E HA 0.081 4.432 4.350 0.002 0.000 0.259 203 E C 0.413 177.024 176.600 0.019 0.000 1.108 203 E CA -0.469 55.946 56.400 0.025 0.000 0.916 203 E CB 0.409 30.129 29.700 0.032 0.000 0.989 203 E HN 0.260 nan 8.360 nan 0.000 0.432 204 L N 0.000 121.228 121.223 0.008 0.000 2.949 204 L HA 0.000 4.341 4.340 0.002 0.000 0.249 204 L CA 0.000 54.846 54.840 0.009 0.000 0.813 204 L CB 0.000 42.060 42.059 0.001 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502