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 2gjd_1_D DATA FIRST_RESID 3 DATA SEQUENCE SLCLQRLQEE RKKWRKDHPF GFYAKPVKKA DGSMDLQKWE AGIPGKEGTN DATA SEQUENCE WAGGVYPITV EYPNEYPSKP PKVKFPAGFY HPNVYPSGTI CLSILNEDQD DATA SEQUENCE WRPAITLKQI VLGVQDLLDS PNPNSPAQEP AWRSFSRNKA EYDKKVLLQA DATA SEQUENCE KQYSK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.615 174.600 0.025 0.000 1.055 3 S CA 0.000 58.215 58.200 0.024 0.000 1.107 3 S CB 0.000 63.216 63.200 0.026 0.000 0.593 4 L N 1.302 122.536 121.223 0.018 0.000 2.079 4 L HA 0.005 5.044 4.340 1.165 0.000 0.210 4 L C 2.446 179.329 176.870 0.021 0.000 1.081 4 L CA 2.497 57.342 54.840 0.010 0.000 0.752 4 L CB -0.930 41.125 42.059 -0.005 0.000 0.896 4 L HN 0.869 nan 8.230 nan 0.000 0.433 5 C N -0.359 118.970 119.300 0.049 0.000 2.413 5 C HA -0.190 4.969 4.460 1.165 0.000 0.278 5 C C 2.689 177.744 174.990 0.108 0.000 1.224 5 C CA 1.372 60.459 59.018 0.114 0.000 1.732 5 C CB -1.162 26.659 27.740 0.136 0.000 2.050 5 C HN 0.629 nan 8.230 nan 0.000 0.463 6 L N 0.229 121.494 121.223 0.070 0.000 2.217 6 L HA -0.122 4.917 4.340 1.165 0.000 0.211 6 L C 2.830 179.732 176.870 0.054 0.000 1.107 6 L CA 1.285 56.159 54.840 0.057 0.000 0.783 6 L CB -0.860 41.226 42.059 0.044 0.000 0.919 6 L HN 0.532 nan 8.230 nan 0.000 0.442 7 Q N -0.190 119.638 119.800 0.046 0.000 2.046 7 Q HA -0.220 4.819 4.340 1.165 0.000 0.200 7 Q C 2.303 178.333 176.000 0.050 0.000 0.975 7 Q CA 1.250 57.077 55.803 0.040 0.000 0.836 7 Q CB -0.113 28.641 28.738 0.026 0.000 0.896 7 Q HN 0.206 nan 8.270 nan 0.000 0.428 8 R N 1.232 121.763 120.500 0.051 0.000 2.091 8 R HA -0.119 4.920 4.340 1.165 0.000 0.238 8 R C 1.912 178.275 176.300 0.105 0.000 1.136 8 R CA 1.467 57.607 56.100 0.066 0.000 0.959 8 R CB -0.628 29.691 30.300 0.032 0.000 0.856 8 R HN 0.247 nan 8.270 nan 0.000 0.437 9 L N 0.049 121.327 121.223 0.093 0.000 2.141 9 L HA -0.125 4.914 4.340 1.165 0.000 0.209 9 L C 2.526 179.492 176.870 0.161 0.000 1.094 9 L CA 1.043 55.916 54.840 0.055 0.000 0.763 9 L CB -0.480 41.555 42.059 -0.040 0.000 0.908 9 L HN 0.256 nan 8.230 nan 0.000 0.437 10 Q N 0.020 119.887 119.800 0.112 0.000 2.119 10 Q HA -0.232 4.807 4.340 1.165 0.000 0.201 10 Q C 2.029 178.100 176.000 0.119 0.000 0.972 10 Q CA 1.402 57.266 55.803 0.102 0.000 0.847 10 Q CB -0.013 28.763 28.738 0.062 0.000 0.903 10 Q HN 0.541 nan 8.270 nan 0.000 0.433 11 E N 0.366 120.630 120.200 0.107 0.000 2.051 11 E HA -0.192 4.857 4.350 1.165 0.000 0.192 11 E C 1.616 178.309 176.600 0.156 0.000 0.991 11 E CA 0.884 57.349 56.400 0.107 0.000 0.799 11 E CB 0.241 29.989 29.700 0.079 0.000 0.748 11 E HN 0.239 nan 8.360 nan 0.000 0.449 12 E N 0.432 120.742 120.200 0.183 0.000 2.110 12 E HA -0.212 4.837 4.350 1.165 0.000 0.193 12 E C 2.148 179.004 176.600 0.427 0.000 0.988 12 E CA 0.733 57.279 56.400 0.243 0.000 0.804 12 E CB -0.256 29.511 29.700 0.111 0.000 0.745 12 E HN 0.275 nan 8.360 nan 0.000 0.458 13 R N 1.331 122.103 120.500 0.454 0.000 2.062 13 R HA -0.115 4.924 4.340 1.165 0.000 0.231 13 R C 2.167 178.640 176.300 0.289 0.000 1.136 13 R CA 1.460 57.792 56.100 0.386 0.000 0.948 13 R CB 0.039 30.416 30.300 0.129 0.000 0.845 13 R HN -0.004 nan 8.270 nan 0.000 0.430 14 K N 0.537 121.057 120.400 0.201 0.000 2.057 14 K HA -0.196 4.823 4.320 1.165 0.000 0.207 14 K C 2.176 178.881 176.600 0.174 0.000 1.049 14 K CA 1.767 58.145 56.287 0.153 0.000 0.931 14 K CB -0.132 32.429 32.500 0.103 0.000 0.714 14 K HN 0.123 nan 8.250 nan 0.000 0.440 15 K N 0.635 121.154 120.400 0.198 0.000 2.032 15 K HA -0.216 4.803 4.320 1.165 0.000 0.209 15 K C 1.971 178.716 176.600 0.241 0.000 1.048 15 K CA 1.500 57.899 56.287 0.187 0.000 0.927 15 K CB -0.226 32.383 32.500 0.181 0.000 0.712 15 K HN 0.343 nan 8.250 nan 0.000 0.441 16 W N 1.893 123.305 121.300 0.187 0.000 2.358 16 W HA -0.149 5.165 4.660 1.089 0.000 0.303 16 W C 1.512 178.205 176.519 0.290 0.000 1.208 16 W CA 1.274 58.765 57.345 0.244 0.000 1.274 16 W CB -0.052 29.590 29.460 0.304 0.000 1.138 16 W HN 0.121 nan 8.180 nan 0.000 0.515 17 R N 0.335 121.040 120.500 0.341 0.000 2.237 17 R HA -0.103 4.936 4.340 1.165 0.000 0.219 17 R C 1.791 178.146 176.300 0.092 0.000 1.080 17 R CA 1.025 57.265 56.100 0.234 0.000 0.995 17 R CB -0.149 30.266 30.300 0.192 0.000 0.875 17 R HN 0.223 nan 8.270 nan 0.000 0.462 18 K N -0.431 119.999 120.400 0.050 0.000 2.354 18 K HA 0.028 5.047 4.320 1.165 0.000 0.194 18 K C -0.381 176.165 176.600 -0.091 0.000 1.038 18 K CA 0.142 56.421 56.287 -0.013 0.000 1.052 18 K CB 0.577 33.086 32.500 0.015 0.000 0.861 18 K HN -0.077 nan 8.250 nan 0.000 0.535 19 D N 0.831 121.147 120.400 -0.140 0.000 2.591 19 D HA 0.075 5.414 4.640 1.165 0.000 0.222 19 D C -1.509 174.569 176.300 -0.369 0.000 1.360 19 D CA -0.530 53.337 54.000 -0.222 0.000 0.967 19 D CB 0.608 41.340 40.800 -0.113 0.000 1.456 19 D HN 0.222 nan 8.370 nan 0.000 0.588 20 H N 1.075 119.846 119.070 -0.499 0.000 3.064 20 H HA 0.582 5.833 4.556 1.158 0.000 0.352 20 H C -2.946 172.108 175.328 -0.456 0.000 1.260 20 H CA -1.709 53.847 56.048 -0.821 0.000 1.160 20 H CB 1.057 29.692 29.762 -1.878 0.000 1.879 20 H HN 0.112 nan 8.280 nan 0.000 0.544 21 P HA 0.063 nan 4.420 nan 0.000 0.269 21 P C -0.250 177.184 177.300 0.224 0.000 1.209 21 P CA -0.237 62.779 63.100 -0.141 0.000 0.776 21 P CB 0.636 32.012 31.700 -0.539 0.000 0.876 22 F N 1.425 121.466 119.950 0.151 0.000 2.529 22 F HA 0.362 5.587 4.527 1.163 0.000 0.365 22 F C 1.431 177.476 175.800 0.408 0.000 1.102 22 F CA 1.644 59.779 58.000 0.225 0.000 1.271 22 F CB 0.156 39.231 39.000 0.126 0.000 1.120 22 F HN 0.712 nan 8.300 nan 0.000 0.579 23 G N 3.933 112.465 108.800 -0.447 0.000 2.234 23 G HA2 -0.279 4.380 3.960 1.165 0.000 0.235 23 G HA3 -0.279 4.380 3.960 1.165 0.000 0.235 23 G C -0.088 174.810 174.900 -0.004 0.000 0.997 23 G CA -0.071 44.826 45.100 -0.338 0.000 0.623 23 G HN 0.584 nan 8.290 nan 0.000 0.514 24 F N 0.866 120.863 119.950 0.078 0.000 2.377 24 F HA 0.754 5.316 4.527 0.057 0.000 0.328 24 F C 0.548 176.494 175.800 0.244 0.000 1.094 24 F CA -0.851 57.247 58.000 0.163 0.000 1.093 24 F CB 0.979 40.153 39.000 0.290 0.000 1.214 24 F HN 0.331 nan 8.300 nan 0.000 0.518 25 Y N -0.470 120.038 120.300 0.346 0.000 2.588 25 Y HA 0.898 6.170 4.550 1.203 0.000 0.343 25 Y C -1.350 174.650 175.900 0.166 0.000 1.065 25 Y CA -2.077 56.181 58.100 0.262 0.000 1.038 25 Y CB 1.480 40.008 38.460 0.113 0.000 1.297 25 Y HN 0.790 nan 8.280 nan 0.000 0.467 26 A N 2.798 125.718 122.820 0.166 0.000 2.532 26 A HA 0.725 5.744 4.320 1.165 0.000 0.296 26 A C -1.825 175.668 177.584 -0.153 0.000 1.058 26 A CA -0.997 50.885 52.037 -0.257 0.000 0.729 26 A CB 1.482 19.834 19.000 -1.081 0.000 1.285 26 A HN 0.954 nan 8.150 nan 0.000 0.396 27 K N 1.567 121.900 120.400 -0.112 0.000 2.557 27 K HA 0.607 5.626 4.320 1.165 0.000 0.257 27 K C -3.411 172.817 176.600 -0.620 0.000 0.933 27 K CA -1.814 54.233 56.287 -0.399 0.000 0.820 27 K CB 2.144 34.545 32.500 -0.164 0.000 1.330 27 K HN 0.275 nan 8.250 nan 0.000 0.432 28 P HA -0.089 nan 4.420 nan 0.000 0.266 28 P C 0.164 177.265 177.300 -0.332 0.000 1.193 28 P CA -0.424 62.164 63.100 -0.853 0.000 0.770 28 P CB 0.468 31.703 31.700 -0.775 0.000 0.836 29 V N 0.551 120.371 119.914 -0.156 0.000 3.051 29 V HA 0.305 5.125 4.120 1.165 0.000 0.306 29 V C 0.231 176.278 176.094 -0.079 0.000 1.083 29 V CA -0.420 61.832 62.300 -0.079 0.000 1.104 29 V CB 0.246 32.057 31.823 -0.020 0.000 1.027 29 V HN 0.235 nan 8.190 nan 0.000 0.483 30 K N 2.976 123.341 120.400 -0.058 0.000 2.172 30 K HA 0.458 5.477 4.320 1.165 0.000 0.276 30 K C -0.183 176.400 176.600 -0.029 0.000 1.013 30 K CA -0.332 55.926 56.287 -0.048 0.000 0.913 30 K CB 1.514 33.989 32.500 -0.042 0.000 1.055 30 K HN 0.781 nan 8.250 nan 0.000 0.461 31 K N 0.412 120.797 120.400 -0.025 0.000 2.179 31 K HA 0.321 5.340 4.320 1.165 0.000 0.238 31 K C 1.296 177.888 176.600 -0.013 0.000 1.033 31 K CA -0.392 55.886 56.287 -0.015 0.000 0.926 31 K CB 0.457 32.950 32.500 -0.012 0.000 1.151 31 K HN 0.539 nan 8.250 nan 0.000 0.492 32 A N 1.256 124.071 122.820 -0.009 0.000 2.019 32 A HA -0.177 4.842 4.320 1.165 0.000 0.219 32 A C 1.344 178.923 177.584 -0.008 0.000 1.164 32 A CA 2.113 54.146 52.037 -0.007 0.000 0.644 32 A CB -0.700 18.298 19.000 -0.005 0.000 0.805 32 A HN 0.854 nan 8.150 nan 0.000 0.449 33 D N -2.629 117.766 120.400 -0.009 0.000 2.340 33 D HA 0.281 5.620 4.640 1.165 0.000 0.220 33 D C 1.185 177.478 176.300 -0.012 0.000 1.039 33 D CA 0.942 54.937 54.000 -0.009 0.000 0.866 33 D CB -0.464 40.332 40.800 -0.007 0.000 0.913 33 D HN 0.742 nan 8.370 nan 0.000 0.523 34 G N 0.181 108.971 108.800 -0.016 0.000 2.195 34 G HA2 -0.295 4.364 3.960 1.165 0.000 0.246 34 G HA3 -0.295 4.364 3.960 1.165 0.000 0.246 34 G C 0.492 175.376 174.900 -0.027 0.000 0.984 34 G CA 0.455 45.543 45.100 -0.021 0.000 0.633 34 G HN 0.825 nan 8.290 nan 0.000 0.525 35 S N -0.042 115.643 115.700 -0.024 0.000 2.608 35 S HA 0.722 5.892 4.470 1.165 0.000 0.261 35 S C 0.555 175.130 174.600 -0.042 0.000 1.314 35 S CA -0.314 57.869 58.200 -0.029 0.000 0.992 35 S CB 0.963 64.151 63.200 -0.020 0.000 0.935 35 S HN 0.395 nan 8.310 nan 0.000 0.564 36 M N 1.803 121.371 119.600 -0.054 0.000 2.188 36 M HA 0.236 5.415 4.480 1.165 0.000 0.357 36 M C -0.400 175.867 176.300 -0.055 0.000 1.204 36 M CA -0.456 54.795 55.300 -0.082 0.000 1.095 36 M CB 0.769 33.291 32.600 -0.129 0.000 1.604 36 M HN 0.674 nan 8.290 nan 0.000 0.464 37 D N 3.840 124.211 120.400 -0.049 0.000 2.402 37 D HA 0.153 5.492 4.640 1.165 0.000 0.235 37 D C 0.730 177.042 176.300 0.021 0.000 1.226 37 D CA 0.020 54.018 54.000 -0.003 0.000 0.918 37 D CB 0.403 41.211 40.800 0.013 0.000 1.043 37 D HN 0.603 nan 8.370 nan 0.000 0.506 38 L N 2.449 123.699 121.223 0.045 0.000 2.265 38 L HA -0.155 4.884 4.340 1.165 0.000 0.215 38 L C 1.933 178.991 176.870 0.314 0.000 1.117 38 L CA 0.958 55.884 54.840 0.144 0.000 0.782 38 L CB -0.170 41.948 42.059 0.097 0.000 0.914 38 L HN 0.413 nan 8.230 nan 0.000 0.441 39 Q N -0.315 119.612 119.800 0.212 0.000 2.320 39 Q HA 0.068 5.107 4.340 1.165 0.000 0.201 39 Q C 0.255 176.438 176.000 0.305 0.000 0.910 39 Q CA 0.193 56.141 55.803 0.241 0.000 0.946 39 Q CB 0.445 29.260 28.738 0.127 0.000 1.062 39 Q HN 0.190 nan 8.270 nan 0.000 0.503 40 K N 0.290 120.900 120.400 0.350 0.000 2.637 40 K HA 0.240 5.259 4.320 1.165 0.000 0.248 40 K C -2.018 174.817 176.600 0.391 0.000 0.971 40 K CA -0.459 55.989 56.287 0.267 0.000 0.858 40 K CB 1.005 33.565 32.500 0.101 0.000 1.170 40 K HN -0.117 nan 8.250 nan 0.000 0.443 41 W N 1.977 123.250 121.300 -0.045 0.000 2.639 41 W HA 0.430 5.786 4.660 1.161 0.000 0.347 41 W C -0.210 176.242 176.519 -0.111 0.000 1.067 41 W CA -0.713 56.589 57.345 -0.073 0.000 1.218 41 W CB 1.182 30.587 29.460 -0.091 0.000 1.393 41 W HN 0.428 nan 8.180 nan 0.000 0.557 42 E N 1.219 121.501 120.200 0.136 0.000 2.171 42 E HA 0.707 5.757 4.350 1.165 0.000 0.271 42 E C -0.540 176.096 176.600 0.060 0.000 0.916 42 E CA -0.607 55.839 56.400 0.076 0.000 0.774 42 E CB 1.786 31.546 29.700 0.100 0.000 1.128 42 E HN 0.423 nan 8.360 nan 0.000 0.403 43 A N 2.047 124.796 122.820 -0.118 0.000 2.486 43 A HA 0.916 5.935 4.320 1.165 0.000 0.289 43 A C -0.585 176.510 177.584 -0.815 0.000 1.176 43 A CA -0.515 51.260 52.037 -0.437 0.000 0.757 43 A CB 1.987 20.765 19.000 -0.370 0.000 1.337 43 A HN 0.583 nan 8.150 nan 0.000 0.423 44 G N -0.083 107.913 108.800 -1.340 0.000 2.662 44 G HA2 0.565 5.224 3.960 1.165 0.000 0.302 44 G HA3 0.565 5.224 3.960 1.165 0.000 0.302 44 G C -1.284 173.292 174.900 -0.540 0.000 1.389 44 G CA -0.312 44.209 45.100 -0.965 0.000 0.998 44 G HN 0.428 nan 8.290 nan 0.000 0.502 45 I N 3.210 123.571 120.570 -0.349 0.000 2.382 45 I HA 0.343 5.213 4.170 1.165 0.000 0.285 45 I C -2.303 173.613 176.117 -0.335 0.000 1.007 45 I CA -3.183 57.855 61.300 -0.437 0.000 1.142 45 I CB 1.590 39.536 38.000 -0.090 0.000 1.289 45 I HN 0.213 nan 8.210 nan 0.000 0.453 46 P HA 0.169 nan 4.420 nan 0.000 0.275 46 P C 0.267 177.575 177.300 0.014 0.000 1.227 46 P CA -0.063 62.887 63.100 -0.249 0.000 0.781 46 P CB 1.023 32.576 31.700 -0.245 0.000 0.906 47 G N 2.976 111.920 108.800 0.241 0.000 2.483 47 G HA2 0.262 4.921 3.960 1.165 0.000 0.248 47 G HA3 0.262 4.921 3.960 1.165 0.000 0.248 47 G C -0.110 174.953 174.900 0.272 0.000 1.248 47 G CA -0.624 44.736 45.100 0.434 0.000 0.838 47 G HN 0.518 nan 8.290 nan 0.000 0.566 48 K N 1.255 121.808 120.400 0.255 0.000 2.237 48 K HA 0.385 5.404 4.320 1.165 0.000 0.270 48 K C -0.240 176.490 176.600 0.217 0.000 1.015 48 K CA -0.676 55.742 56.287 0.218 0.000 0.949 48 K CB 1.378 33.991 32.500 0.189 0.000 0.976 48 K HN 0.274 nan 8.250 nan 0.000 0.472 49 E N 0.481 120.791 120.200 0.184 0.000 2.404 49 E HA 0.150 5.199 4.350 1.165 0.000 0.261 49 E C 0.847 177.536 176.600 0.149 0.000 1.074 49 E CA 1.448 57.944 56.400 0.159 0.000 0.917 49 E CB 0.554 30.338 29.700 0.139 0.000 0.965 49 E HN 0.792 nan 8.360 nan 0.000 0.433 50 G N 2.278 111.159 108.800 0.134 0.000 2.155 50 G HA2 -0.269 4.390 3.960 1.165 0.000 0.257 50 G HA3 -0.269 4.390 3.960 1.165 0.000 0.257 50 G C 0.337 175.327 174.900 0.150 0.000 0.983 50 G CA 0.906 46.080 45.100 0.124 0.000 0.676 50 G HN 0.842 nan 8.290 nan 0.000 0.528 51 T N -3.700 110.970 114.554 0.193 0.000 2.907 51 T HA 0.602 5.651 4.350 1.165 0.000 0.290 51 T C 1.006 175.851 174.700 0.243 0.000 1.066 51 T CA -0.085 62.165 62.100 0.251 0.000 1.012 51 T CB 1.417 70.494 68.868 0.349 0.000 1.184 51 T HN -0.113 nan 8.240 nan 0.000 0.522 52 N N -0.350 118.486 118.700 0.226 0.000 2.520 52 N HA -0.006 5.433 4.740 1.165 0.000 0.185 52 N C 0.532 176.031 175.510 -0.019 0.000 1.068 52 N CA 0.638 53.720 53.050 0.052 0.000 0.911 52 N CB -0.319 38.131 38.487 -0.060 0.000 0.961 52 N HN 0.716 nan 8.380 nan 0.000 0.446 53 W N 1.389 122.779 121.300 0.151 0.000 3.139 53 W HA 0.373 5.758 4.660 1.207 0.000 0.260 53 W C 0.866 177.553 176.519 0.280 0.000 1.312 53 W CA -0.530 56.954 57.345 0.231 0.000 1.606 53 W CB -0.256 29.326 29.460 0.203 0.000 1.118 53 W HN -0.124 nan 8.180 nan 0.000 0.675 54 A N 0.655 123.687 122.820 0.352 0.000 2.565 54 A HA 0.399 5.418 4.320 1.165 0.000 0.237 54 A C 1.567 179.262 177.584 0.185 0.000 1.053 54 A CA 1.317 53.503 52.037 0.248 0.000 0.755 54 A CB -0.423 18.686 19.000 0.181 0.000 0.980 54 A HN 0.929 nan 8.150 nan 0.000 0.506 55 G N 1.397 110.279 108.800 0.138 0.000 2.284 55 G HA2 -0.001 4.658 3.960 1.165 0.000 0.230 55 G HA3 -0.001 4.658 3.960 1.165 0.000 0.230 55 G C 0.894 175.804 174.900 0.016 0.000 1.021 55 G CA 0.357 45.504 45.100 0.078 0.000 0.619 55 G HN 2.040 nan 8.290 nan 0.000 0.510 56 G N -0.390 108.402 108.800 -0.014 0.000 2.395 56 G HA2 0.611 5.270 3.960 1.165 0.000 0.283 56 G HA3 0.611 5.270 3.960 1.165 0.000 0.283 56 G C -0.439 174.075 174.900 -0.644 0.000 1.178 56 G CA 0.205 45.091 45.100 -0.356 0.000 0.837 56 G HN 0.996 nan 8.290 nan 0.000 0.518 57 V N 2.843 122.437 119.914 -0.534 0.000 2.326 57 V HA 0.232 5.052 4.120 1.165 0.000 0.281 57 V C -1.021 174.820 176.094 -0.421 0.000 1.015 57 V CA -0.747 61.313 62.300 -0.400 0.000 0.823 57 V CB 0.276 32.045 31.823 -0.090 0.000 1.009 57 V HN 0.635 nan 8.190 nan 0.000 0.436 58 Y N 6.935 127.217 120.300 -0.030 0.000 2.383 58 Y HA 0.403 5.630 4.550 1.130 0.000 0.344 58 Y C -1.909 173.902 175.900 -0.149 0.000 0.986 58 Y CA -2.763 55.229 58.100 -0.180 0.000 1.175 58 Y CB 1.044 39.464 38.460 -0.066 0.000 1.152 58 Y HN 0.422 nan 8.280 nan 0.000 0.511 59 P HA 0.246 nan 4.420 nan 0.000 0.280 59 P C -0.646 176.604 177.300 -0.084 0.000 1.244 59 P CA -0.082 63.003 63.100 -0.025 0.000 0.784 59 P CB 1.347 33.101 31.700 0.091 0.000 0.913 60 I N -0.375 120.073 120.570 -0.204 0.000 2.892 60 I HA 0.711 5.580 4.170 1.165 0.000 0.306 60 I C -0.365 175.620 176.117 -0.220 0.000 1.078 60 I CA -1.004 60.101 61.300 -0.325 0.000 1.032 60 I CB 2.546 40.216 38.000 -0.550 0.000 1.229 60 I HN 0.217 nan 8.210 nan 0.000 0.435 61 T N 1.262 115.681 114.554 -0.224 0.000 2.855 61 T HA 0.737 5.786 4.350 1.165 0.000 0.281 61 T C -0.505 174.035 174.700 -0.267 0.000 1.007 61 T CA -0.714 61.284 62.100 -0.170 0.000 1.009 61 T CB 1.765 70.568 68.868 -0.108 0.000 0.983 61 T HN 0.479 nan 8.240 nan 0.000 0.455 62 V N 2.709 122.461 119.914 -0.270 0.000 2.407 62 V HA 0.451 5.270 4.120 1.165 0.000 0.291 62 V C -0.286 175.500 176.094 -0.513 0.000 1.018 62 V CA -0.745 61.252 62.300 -0.506 0.000 0.842 62 V CB 1.283 32.707 31.823 -0.666 0.000 0.996 62 V HN 0.987 nan 8.190 nan 0.000 0.426 63 E N 4.152 124.018 120.200 -0.557 0.000 2.141 63 E HA 0.423 5.472 4.350 1.165 0.000 0.259 63 E C -1.621 174.696 176.600 -0.471 0.000 0.883 63 E CA -0.525 55.657 56.400 -0.364 0.000 0.744 63 E CB 1.628 31.195 29.700 -0.221 0.000 1.150 63 E HN 0.649 nan 8.360 nan 0.000 0.420 64 Y N 4.010 124.134 120.300 -0.294 0.000 2.350 64 Y HA 0.209 5.456 4.550 1.162 0.000 0.340 64 Y C -1.784 174.009 175.900 -0.179 0.000 1.006 64 Y CA -2.271 55.608 58.100 -0.368 0.000 1.166 64 Y CB 0.537 38.670 38.460 -0.545 0.000 1.168 64 Y HN 0.380 nan 8.280 nan 0.000 0.502 65 P HA 0.059 nan 4.420 nan 0.000 0.274 65 P C -0.050 177.303 177.300 0.088 0.000 1.246 65 P CA -0.213 62.899 63.100 0.020 0.000 0.795 65 P CB 1.123 32.813 31.700 -0.017 0.000 1.006 66 N N 0.986 119.722 118.700 0.060 0.000 2.192 66 N HA -0.180 5.259 4.740 1.165 0.000 0.188 66 N C 1.034 176.596 175.510 0.087 0.000 1.013 66 N CA 1.494 54.586 53.050 0.069 0.000 0.863 66 N CB -0.470 38.041 38.487 0.041 0.000 0.990 66 N HN 0.540 nan 8.380 nan 0.000 0.430 67 E N -0.870 119.379 120.200 0.081 0.000 2.489 67 E HA -0.017 5.032 4.350 1.165 0.000 0.193 67 E C -0.023 176.647 176.600 0.117 0.000 1.057 67 E CA -0.219 56.226 56.400 0.076 0.000 0.866 67 E CB -0.338 29.389 29.700 0.045 0.000 0.916 67 E HN 0.427 nan 8.360 nan 0.000 0.500 68 Y N 2.734 123.054 120.300 0.033 0.000 2.597 68 Y HA 0.033 5.281 4.550 1.164 0.000 0.336 68 Y C -1.470 174.480 175.900 0.084 0.000 1.216 68 Y CA -1.891 56.253 58.100 0.075 0.000 1.463 68 Y CB 0.803 39.318 38.460 0.092 0.000 1.303 68 Y HN -0.043 nan 8.280 nan 0.000 0.576 69 P HA -0.044 nan 4.420 nan 0.000 0.253 69 P C 0.976 178.313 177.300 0.062 0.000 1.260 69 P CA 0.857 63.535 63.100 -0.702 0.000 0.800 69 P CB 0.335 31.604 31.700 -0.717 0.000 1.162 70 S N -0.142 115.600 115.700 0.070 0.000 2.383 70 S HA -0.035 5.134 4.470 1.165 0.000 0.227 70 S C 0.963 175.726 174.600 0.272 0.000 1.026 70 S CA 0.820 59.117 58.200 0.161 0.000 0.981 70 S CB -0.336 62.908 63.200 0.074 0.000 0.818 70 S HN 0.129 nan 8.310 nan 0.000 0.472 71 K N 1.995 122.481 120.400 0.144 0.000 2.156 71 K HA 0.452 5.471 4.320 1.165 0.000 0.254 71 K C -2.762 173.623 176.600 -0.358 0.000 0.950 71 K CA -2.579 53.677 56.287 -0.051 0.000 0.849 71 K CB 1.579 34.053 32.500 -0.043 0.000 1.100 71 K HN 0.205 nan 8.250 nan 0.000 0.434 72 P HA 0.156 nan 4.420 nan 0.000 0.274 72 P C -2.628 174.232 177.300 -0.734 0.000 1.237 72 P CA -1.472 60.707 63.100 -1.536 0.000 0.793 72 P CB 0.108 31.030 31.700 -1.296 0.000 0.977 73 P HA 0.175 nan 4.420 nan 0.000 0.274 73 P C -0.452 176.520 177.300 -0.547 0.000 1.246 73 P CA -0.175 62.506 63.100 -0.698 0.000 0.795 73 P CB 0.759 31.779 31.700 -1.135 0.000 1.006 74 K N 1.033 121.154 120.400 -0.465 0.000 2.211 74 K HA 0.400 5.419 4.320 1.165 0.000 0.275 74 K C -1.224 175.144 176.600 -0.385 0.000 1.024 74 K CA -0.667 55.413 56.287 -0.346 0.000 0.887 74 K CB 0.638 32.986 32.500 -0.253 0.000 1.084 74 K HN 0.183 nan 8.250 nan 0.000 0.463 75 V N 4.859 124.563 119.914 -0.350 0.000 2.448 75 V HA 0.384 5.203 4.120 1.165 0.000 0.295 75 V C -0.765 175.111 176.094 -0.364 0.000 1.025 75 V CA -0.831 61.232 62.300 -0.396 0.000 0.859 75 V CB 1.547 33.111 31.823 -0.431 0.000 0.988 75 V HN 0.762 nan 8.190 nan 0.000 0.431 76 K N 4.004 124.183 120.400 -0.368 0.000 2.397 76 K HA 0.640 5.660 4.320 1.165 0.000 0.253 76 K C -1.166 175.212 176.600 -0.370 0.000 0.932 76 K CA -0.516 55.598 56.287 -0.289 0.000 0.795 76 K CB 2.204 34.618 32.500 -0.143 0.000 1.159 76 K HN 0.366 nan 8.250 nan 0.000 0.424 77 F N 2.112 121.910 119.950 -0.254 0.000 2.368 77 F HA 0.298 5.507 4.527 1.137 0.000 0.308 77 F C -1.670 174.060 175.800 -0.117 0.000 1.198 77 F CA -1.986 55.800 58.000 -0.358 0.000 1.130 77 F CB -0.076 38.476 39.000 -0.747 0.000 1.300 77 F HN 0.318 nan 8.300 nan 0.000 0.537 78 P HA 0.150 nan 4.420 nan 0.000 0.269 78 P C -1.211 176.248 177.300 0.265 0.000 1.209 78 P CA -0.257 62.983 63.100 0.233 0.000 0.776 78 P CB 0.363 32.256 31.700 0.321 0.000 0.876 79 A N 2.545 125.481 122.820 0.194 0.000 2.511 79 A HA 0.430 5.449 4.320 1.165 0.000 0.242 79 A C 1.485 179.199 177.584 0.218 0.000 1.069 79 A CA 0.858 53.007 52.037 0.186 0.000 0.763 79 A CB -1.337 17.740 19.000 0.128 0.000 1.001 79 A HN 0.860 nan 8.150 nan 0.000 0.498 80 G N 1.003 109.942 108.800 0.231 0.000 2.194 80 G HA2 -0.212 4.447 3.960 1.165 0.000 0.236 80 G HA3 -0.212 4.447 3.960 1.165 0.000 0.236 80 G C 0.169 175.232 174.900 0.271 0.000 0.987 80 G CA 0.137 45.368 45.100 0.219 0.000 0.635 80 G HN 1.239 nan 8.290 nan 0.000 0.520 81 F N 1.480 121.537 119.950 0.178 0.000 2.572 81 F HA 0.499 5.729 4.527 1.171 0.000 0.370 81 F C 0.515 176.417 175.800 0.170 0.000 1.103 81 F CA -0.478 57.612 58.000 0.151 0.000 1.286 81 F CB 0.327 39.354 39.000 0.046 0.000 1.105 81 F HN 0.183 nan 8.300 nan 0.000 0.583 82 Y N 7.287 127.298 120.300 -0.481 0.000 2.404 82 Y HA 0.356 5.603 4.550 1.162 0.000 0.344 82 Y C -0.702 175.161 175.900 -0.062 0.000 0.970 82 Y CA -0.302 57.661 58.100 -0.227 0.000 1.180 82 Y CB -0.194 38.078 38.460 -0.312 0.000 1.138 82 Y HN 0.617 nan 8.280 nan 0.000 0.510 83 H N 7.052 125.982 119.070 -0.233 0.000 3.114 83 H HA 0.187 5.451 4.556 1.179 0.000 0.325 83 H C -2.692 172.580 175.328 -0.093 0.000 1.206 83 H CA -1.524 54.491 56.048 -0.055 0.000 1.316 83 H CB 2.604 32.453 29.762 0.146 0.000 1.981 83 H HN 0.331 nan 8.280 nan 0.000 0.527 84 P HA -0.039 nan 4.420 nan 0.000 0.219 84 P C 0.154 177.405 177.300 -0.081 0.000 1.146 84 P CA 1.466 64.499 63.100 -0.111 0.000 0.808 84 P CB 0.239 31.882 31.700 -0.095 0.000 0.779 85 N N -1.583 117.202 118.700 0.141 0.000 2.251 85 N HA 0.133 5.572 4.740 1.165 0.000 0.217 85 N C -0.831 174.640 175.510 -0.065 0.000 1.124 85 N CA -0.191 52.847 53.050 -0.020 0.000 0.843 85 N CB 0.536 39.042 38.487 0.032 0.000 1.024 85 N HN -0.089 nan 8.380 nan 0.000 0.501 86 V N 1.857 121.793 119.914 0.038 0.000 2.378 86 V HA 0.247 5.066 4.120 1.165 0.000 0.288 86 V C -0.338 175.780 176.094 0.040 0.000 1.016 86 V CA -0.892 61.456 62.300 0.078 0.000 0.840 86 V CB 0.210 32.213 31.823 0.300 0.000 0.994 86 V HN 0.126 nan 8.190 nan 0.000 0.431 87 Y N 6.001 126.350 120.300 0.081 0.000 2.459 87 Y HA 0.093 5.343 4.550 1.166 0.000 0.349 87 Y C -0.943 175.013 175.900 0.093 0.000 1.266 87 Y CA -0.975 57.163 58.100 0.062 0.000 1.483 87 Y CB -0.047 38.430 38.460 0.028 0.000 1.362 87 Y HN 0.463 nan 8.280 nan 0.000 0.628 88 P HA -0.223 nan 4.420 nan 0.000 0.217 88 P C 1.344 178.747 177.300 0.172 0.000 1.148 88 P CA 2.434 65.651 63.100 0.196 0.000 0.828 88 P CB 0.013 31.804 31.700 0.151 0.000 0.783 89 S N -2.205 113.589 115.700 0.157 0.000 2.515 89 S HA 0.108 5.277 4.470 1.165 0.000 0.231 89 S C 1.789 176.465 174.600 0.128 0.000 0.987 89 S CA 0.926 59.188 58.200 0.104 0.000 0.936 89 S CB -1.203 62.022 63.200 0.042 0.000 0.766 89 S HN 0.308 nan 8.310 nan 0.000 0.528 90 G N 0.211 109.126 108.800 0.191 0.000 2.194 90 G HA2 -0.231 4.428 3.960 1.165 0.000 0.236 90 G HA3 -0.231 4.428 3.960 1.165 0.000 0.236 90 G C 0.191 175.175 174.900 0.139 0.000 0.987 90 G CA 0.056 45.278 45.100 0.202 0.000 0.635 90 G HN 0.618 nan 8.290 nan 0.000 0.520 91 T N 1.819 116.456 114.554 0.140 0.000 2.871 91 T HA 0.381 5.431 4.350 1.165 0.000 0.296 91 T C 0.946 175.705 174.700 0.099 0.000 0.998 91 T CA 0.441 62.604 62.100 0.105 0.000 1.162 91 T CB 0.697 69.665 68.868 0.166 0.000 0.947 91 T HN 0.348 nan 8.240 nan 0.000 0.536 92 I N 2.901 123.442 120.570 -0.049 0.000 2.395 92 I HA 0.169 5.038 4.170 1.165 0.000 0.289 92 I C 0.335 176.397 176.117 -0.093 0.000 1.023 92 I CA -0.504 60.739 61.300 -0.094 0.000 1.350 92 I CB 0.704 38.568 38.000 -0.227 0.000 1.409 92 I HN 0.596 nan 8.210 nan 0.000 0.507 93 C N 7.493 126.715 119.300 -0.130 0.000 2.246 93 C HA 0.621 5.780 4.460 1.165 0.000 0.329 93 C C -0.164 174.759 174.990 -0.112 0.000 1.221 93 C CA -0.352 58.589 59.018 -0.129 0.000 1.697 93 C CB -0.382 27.226 27.740 -0.220 0.000 2.312 93 C HN 0.471 nan 8.230 nan 0.000 0.509 94 L N 3.826 124.998 121.223 -0.085 0.000 2.493 94 L HA 0.409 5.448 4.340 1.165 0.000 0.265 94 L C 1.256 178.106 176.870 -0.033 0.000 0.954 94 L CA 0.246 55.045 54.840 -0.068 0.000 0.844 94 L CB 1.807 43.819 42.059 -0.078 0.000 1.302 94 L HN 0.715 nan 8.230 nan 0.000 0.405 95 S N 4.100 119.788 115.700 -0.019 0.000 2.374 95 S HA -0.236 4.933 4.470 1.165 0.000 0.227 95 S C 1.697 176.326 174.600 0.048 0.000 1.037 95 S CA 1.819 60.023 58.200 0.006 0.000 1.024 95 S CB -0.922 62.279 63.200 0.003 0.000 0.861 95 S HN 0.732 nan 8.310 nan 0.000 0.456 96 I N -1.372 119.235 120.570 0.063 0.000 3.001 96 I HA 0.176 5.045 4.170 1.165 0.000 0.268 96 I C 1.630 177.898 176.117 0.253 0.000 1.267 96 I CA 0.957 62.346 61.300 0.149 0.000 1.472 96 I CB -0.422 37.654 38.000 0.126 0.000 1.089 96 I HN 0.190 nan 8.210 nan 0.000 0.468 97 L N 1.048 122.326 121.223 0.091 0.000 2.628 97 L HA 0.250 5.289 4.340 1.165 0.000 0.229 97 L C 0.411 177.248 176.870 -0.055 0.000 1.137 97 L CA -0.039 54.784 54.840 -0.029 0.000 0.909 97 L CB -0.446 41.542 42.059 -0.119 0.000 1.137 97 L HN 0.302 nan 8.230 nan 0.000 0.470 98 N N 1.069 119.791 118.700 0.037 0.000 2.444 98 N HA 0.034 5.473 4.740 1.165 0.000 0.262 98 N C 0.937 176.502 175.510 0.091 0.000 0.974 98 N CA -0.163 52.901 53.050 0.022 0.000 0.933 98 N CB 1.547 40.044 38.487 0.017 0.000 1.137 98 N HN 0.278 nan 8.380 nan 0.000 0.498 99 E N 1.758 121.993 120.200 0.057 0.000 2.265 99 E HA -0.141 4.908 4.350 1.165 0.000 0.196 99 E C -0.238 176.431 176.600 0.115 0.000 0.996 99 E CA 1.028 57.513 56.400 0.141 0.000 0.832 99 E CB 0.100 29.849 29.700 0.081 0.000 0.756 99 E HN 0.435 nan 8.360 nan 0.000 0.491 100 D N 0.213 120.651 120.400 0.063 0.000 2.328 100 D HA 0.054 5.393 4.640 1.165 0.000 0.226 100 D C 0.977 177.301 176.300 0.041 0.000 1.066 100 D CA 0.390 54.416 54.000 0.044 0.000 0.861 100 D CB 0.441 41.255 40.800 0.023 0.000 0.912 100 D HN 0.391 nan 8.370 nan 0.000 0.521 101 Q N -0.544 119.292 119.800 0.059 0.000 2.282 101 Q HA 0.101 5.140 4.340 1.165 0.000 0.193 101 Q C 0.029 176.061 176.000 0.055 0.000 0.742 101 Q CA -0.349 55.481 55.803 0.045 0.000 0.560 101 Q CB 0.636 29.395 28.738 0.034 0.000 2.766 101 Q HN -0.099 nan 8.270 nan 0.000 0.318 102 D N -0.287 120.157 120.400 0.072 0.000 2.431 102 D HA 0.028 5.367 4.640 1.165 0.000 0.213 102 D C -0.520 175.835 176.300 0.091 0.000 1.130 102 D CA -0.169 53.864 54.000 0.054 0.000 0.834 102 D CB 0.183 41.001 40.800 0.030 0.000 0.985 102 D HN 0.272 nan 8.370 nan 0.000 0.504 103 W N 2.836 124.123 121.300 -0.021 0.000 2.264 103 W HA 0.095 5.445 4.660 1.150 0.000 0.331 103 W C -0.524 175.984 176.519 -0.018 0.000 1.364 103 W CA 0.286 57.621 57.345 -0.017 0.000 1.253 103 W CB 0.541 29.994 29.460 -0.011 0.000 1.215 103 W HN -0.274 nan 8.180 nan 0.000 0.561 104 R N 6.180 126.038 120.500 -1.071 0.000 2.628 104 R HA 0.225 5.264 4.340 1.165 0.000 0.288 104 R C -1.807 173.635 176.300 -1.430 0.000 0.980 104 R CA -2.004 53.519 56.100 -0.962 0.000 0.891 104 R CB 1.346 31.355 30.300 -0.486 0.000 1.188 104 R HN 0.242 nan 8.270 nan 0.000 0.450 105 P HA -0.143 nan 4.420 nan 0.000 0.220 105 P C 0.855 177.891 177.300 -0.441 0.000 1.144 105 P CA 1.295 64.083 63.100 -0.521 0.000 0.800 105 P CB 0.331 31.896 31.700 -0.225 0.000 0.772 106 A N -1.095 121.476 122.820 -0.415 0.000 2.123 106 A HA 0.020 5.039 4.320 1.165 0.000 0.214 106 A C 1.071 178.516 177.584 -0.231 0.000 1.152 106 A CA -0.022 51.863 52.037 -0.253 0.000 0.728 106 A CB -1.040 17.845 19.000 -0.192 0.000 0.814 106 A HN 0.111 nan 8.150 nan 0.000 0.464 107 I N 2.460 122.795 120.570 -0.392 0.000 2.821 107 I HA -0.027 4.842 4.170 1.165 0.000 0.294 107 I C 1.157 177.276 176.117 0.003 0.000 1.210 107 I CA 0.270 61.430 61.300 -0.234 0.000 1.430 107 I CB 0.410 38.199 38.000 -0.352 0.000 1.356 107 I HN 0.372 nan 8.210 nan 0.000 0.563 108 T N 3.297 117.885 114.554 0.057 0.000 2.912 108 T HA 0.252 5.301 4.350 1.165 0.000 0.280 108 T C 0.790 175.581 174.700 0.152 0.000 0.989 108 T CA -0.897 61.276 62.100 0.122 0.000 0.995 108 T CB 1.583 70.512 68.868 0.101 0.000 1.077 108 T HN 0.456 nan 8.240 nan 0.000 0.531 109 L N 0.674 121.985 121.223 0.146 0.000 2.083 109 L HA 0.102 5.141 4.340 1.165 0.000 0.209 109 L C 2.638 179.621 176.870 0.189 0.000 1.083 109 L CA 1.946 56.830 54.840 0.074 0.000 0.752 109 L CB -1.083 40.919 42.059 -0.094 0.000 0.899 109 L HN 0.931 nan 8.230 nan 0.000 0.433 110 K N -0.827 119.768 120.400 0.324 0.000 2.044 110 K HA -0.258 4.761 4.320 1.165 0.000 0.210 110 K C 2.109 178.768 176.600 0.097 0.000 1.049 110 K CA 2.072 58.513 56.287 0.256 0.000 0.927 110 K CB -0.204 32.369 32.500 0.122 0.000 0.713 110 K HN 0.508 nan 8.250 nan 0.000 0.443 111 Q N 0.181 120.028 119.800 0.080 0.000 2.084 111 Q HA -0.132 4.907 4.340 1.165 0.000 0.202 111 Q C 2.185 178.217 176.000 0.053 0.000 0.978 111 Q CA 1.820 57.651 55.803 0.047 0.000 0.844 111 Q CB -0.122 28.638 28.738 0.036 0.000 0.898 111 Q HN 0.397 nan 8.270 nan 0.000 0.426 112 I N 0.276 120.887 120.570 0.070 0.000 2.113 112 I HA -0.272 4.597 4.170 1.165 0.000 0.238 112 I C 2.423 178.550 176.117 0.016 0.000 1.070 112 I CA 1.332 62.654 61.300 0.037 0.000 1.332 112 I CB -0.618 37.382 38.000 -0.000 0.000 1.044 112 I HN 0.163 nan 8.210 nan 0.000 0.402 113 V N -0.693 119.250 119.914 0.049 0.000 2.407 113 V HA -0.217 4.602 4.120 1.165 0.000 0.248 113 V C 2.230 178.460 176.094 0.227 0.000 1.055 113 V CA 1.521 63.908 62.300 0.146 0.000 1.049 113 V CB -0.938 31.064 31.823 0.297 0.000 0.662 113 V HN 0.372 nan 8.190 nan 0.000 0.455 114 L N 1.114 122.395 121.223 0.096 0.000 2.093 114 L HA 0.062 5.101 4.340 1.165 0.000 0.208 114 L C 2.867 179.790 176.870 0.088 0.000 1.085 114 L CA 1.553 56.449 54.840 0.094 0.000 0.755 114 L CB -1.168 40.891 42.059 0.000 0.000 0.904 114 L HN 0.500 nan 8.230 nan 0.000 0.435 115 G N -0.374 108.455 108.800 0.047 0.000 2.418 115 G HA2 -0.196 4.463 3.960 1.165 0.000 0.217 115 G HA3 -0.196 4.463 3.960 1.165 0.000 0.217 115 G C 1.582 176.477 174.900 -0.008 0.000 1.158 115 G CA 0.906 46.017 45.100 0.018 0.000 0.771 115 G HN 0.185 nan 8.290 nan 0.000 0.545 116 V N 0.372 120.276 119.914 -0.017 0.000 2.295 116 V HA -0.244 4.575 4.120 1.165 0.000 0.246 116 V C 2.757 178.827 176.094 -0.039 0.000 1.049 116 V CA 2.219 64.478 62.300 -0.069 0.000 1.024 116 V CB -0.601 31.140 31.823 -0.137 0.000 0.648 116 V HN 0.442 nan 8.190 nan 0.000 0.447 117 Q N -0.205 119.632 119.800 0.063 0.000 2.077 117 Q HA -0.292 4.747 4.340 1.165 0.000 0.206 117 Q C 2.046 178.046 176.000 -0.001 0.000 0.989 117 Q CA 2.228 58.076 55.803 0.075 0.000 0.853 117 Q CB -0.192 28.709 28.738 0.271 0.000 0.907 117 Q HN 0.631 nan 8.270 nan 0.000 0.418 118 D N 0.350 120.764 120.400 0.023 0.000 2.149 118 D HA -0.174 5.165 4.640 1.165 0.000 0.198 118 D C 1.813 178.087 176.300 -0.042 0.000 0.990 118 D CA 0.677 54.681 54.000 0.005 0.000 0.839 118 D CB -0.206 40.607 40.800 0.021 0.000 0.948 118 D HN 0.215 nan 8.370 nan 0.000 0.460 119 L N 0.591 121.764 121.223 -0.084 0.000 2.141 119 L HA -0.078 4.961 4.340 1.165 0.000 0.209 119 L C 2.075 178.860 176.870 -0.142 0.000 1.094 119 L CA 1.120 55.896 54.840 -0.108 0.000 0.763 119 L CB -0.417 41.541 42.059 -0.167 0.000 0.908 119 L HN 0.011 nan 8.230 nan 0.000 0.437 120 L N -0.613 120.392 121.223 -0.363 0.000 2.013 120 L HA -0.250 4.789 4.340 1.165 0.000 0.212 120 L C 1.900 178.444 176.870 -0.542 0.000 1.073 120 L CA 1.909 56.255 54.840 -0.822 0.000 0.753 120 L CB -0.605 40.673 42.059 -1.300 0.000 0.890 120 L HN 0.309 nan 8.230 nan 0.000 0.432 121 D N -1.213 119.040 120.400 -0.245 0.000 2.349 121 D HA 0.003 5.342 4.640 1.165 0.000 0.214 121 D C -0.056 176.346 176.300 0.170 0.000 1.063 121 D CA 0.182 54.246 54.000 0.107 0.000 0.847 121 D CB 0.390 41.287 40.800 0.162 0.000 0.933 121 D HN 0.039 nan 8.370 nan 0.000 0.513 122 S N 1.314 117.072 115.700 0.096 0.000 2.259 122 S HA 0.370 5.539 4.470 1.165 0.000 0.181 122 S C -2.623 171.989 174.600 0.020 0.000 1.589 122 S CA -1.102 57.146 58.200 0.080 0.000 1.234 122 S CB 1.528 64.770 63.200 0.071 0.000 1.119 122 S HN 0.042 nan 8.310 nan 0.000 0.458 123 P HA 0.184 nan 4.420 nan 0.000 0.271 123 P C -0.313 176.895 177.300 -0.154 0.000 1.216 123 P CA -0.394 62.567 63.100 -0.230 0.000 0.771 123 P CB 0.420 31.689 31.700 -0.717 0.000 0.864 124 N N 4.123 122.730 118.700 -0.155 0.000 2.422 124 N HA 0.129 5.568 4.740 1.165 0.000 0.264 124 N C -1.591 173.708 175.510 -0.352 0.000 1.063 124 N CA -2.337 50.617 53.050 -0.161 0.000 0.959 124 N CB 0.674 39.080 38.487 -0.135 0.000 1.087 124 N HN 0.197 nan 8.380 nan 0.000 0.483 125 P HA -0.012 nan 4.420 nan 0.000 0.226 125 P C 0.119 177.174 177.300 -0.407 0.000 1.153 125 P CA 0.793 63.636 63.100 -0.428 0.000 0.777 125 P CB 0.485 32.256 31.700 0.119 0.000 0.794 126 N N -0.489 118.057 118.700 -0.256 0.000 2.383 126 N HA 0.047 5.486 4.740 1.165 0.000 0.192 126 N C 0.095 175.465 175.510 -0.233 0.000 1.141 126 N CA 0.406 53.339 53.050 -0.196 0.000 0.851 126 N CB 0.201 38.625 38.487 -0.106 0.000 0.976 126 N HN 0.003 nan 8.380 nan 0.000 0.465 127 S N 1.286 116.780 115.700 -0.343 0.000 2.327 127 S HA 0.187 5.356 4.470 1.165 0.000 0.203 127 S C -2.608 171.714 174.600 -0.464 0.000 1.326 127 S CA -0.724 57.278 58.200 -0.329 0.000 1.248 127 S CB 1.314 64.360 63.200 -0.256 0.000 1.199 127 S HN 0.122 nan 8.310 nan 0.000 0.422 128 P HA 0.262 nan 4.420 nan 0.000 0.244 128 P C 0.522 177.617 177.300 -0.343 0.000 1.769 128 P CA -0.007 62.695 63.100 -0.664 0.000 1.102 128 P CB 0.526 31.718 31.700 -0.848 0.000 1.937 129 A N 2.721 125.325 122.820 -0.359 0.000 2.072 129 A HA -0.068 4.951 4.320 1.165 0.000 0.216 129 A C 1.174 178.675 177.584 -0.139 0.000 1.156 129 A CA 0.794 52.574 52.037 -0.429 0.000 0.701 129 A CB -0.213 18.258 19.000 -0.882 0.000 0.816 129 A HN 0.494 nan 8.150 nan 0.000 0.458 130 Q N -0.385 119.377 119.800 -0.062 0.000 2.303 130 Q HA 0.300 5.340 4.340 1.165 0.000 0.267 130 Q C 0.364 176.420 176.000 0.092 0.000 1.011 130 Q CA -0.286 55.539 55.803 0.037 0.000 0.740 130 Q CB 1.385 30.132 28.738 0.014 0.000 1.250 130 Q HN 0.512 nan 8.270 nan 0.000 0.458 131 E N 4.475 124.744 120.200 0.116 0.000 2.038 131 E HA -0.136 4.913 4.350 1.165 0.000 0.195 131 E C -0.958 175.738 176.600 0.160 0.000 1.000 131 E CA 1.535 58.024 56.400 0.149 0.000 0.803 131 E CB -0.122 29.652 29.700 0.122 0.000 0.750 131 E HN 0.572 nan 8.360 nan 0.000 0.448 132 P HA -0.082 nan 4.420 nan 0.000 0.219 132 P C 1.023 178.435 177.300 0.186 0.000 1.150 132 P CA 1.744 64.944 63.100 0.167 0.000 0.814 132 P CB -0.026 31.792 31.700 0.197 0.000 0.787 133 A N -0.164 122.694 122.820 0.064 0.000 1.873 133 A HA -0.152 4.867 4.320 1.165 0.000 0.215 133 A C 2.320 179.993 177.584 0.148 0.000 1.186 133 A CA 1.084 53.039 52.037 -0.137 0.000 0.616 133 A CB -1.982 16.662 19.000 -0.593 0.000 0.823 133 A HN 0.255 nan 8.150 nan 0.000 0.442 134 W N 0.768 122.034 121.300 -0.057 0.000 2.358 134 W HA -0.198 5.159 4.660 1.162 0.000 0.303 134 W C 2.407 178.961 176.519 0.059 0.000 1.208 134 W CA 1.771 59.100 57.345 -0.027 0.000 1.274 134 W CB -0.134 29.297 29.460 -0.049 0.000 1.138 134 W HN 0.408 nan 8.180 nan 0.000 0.515 135 R N 0.322 120.841 120.500 0.033 0.000 2.075 135 R HA -0.132 4.907 4.340 1.165 0.000 0.232 135 R C 2.391 178.644 176.300 -0.078 0.000 1.126 135 R CA 2.117 58.176 56.100 -0.068 0.000 0.963 135 R CB -0.582 29.741 30.300 0.038 0.000 0.858 135 R HN -0.046 nan 8.270 nan 0.000 0.435 136 S N 0.347 116.086 115.700 0.065 0.000 2.368 136 S HA -0.129 5.040 4.470 1.165 0.000 0.224 136 S C 1.432 176.045 174.600 0.023 0.000 1.029 136 S CA 1.205 59.480 58.200 0.124 0.000 0.988 136 S CB -0.391 63.011 63.200 0.337 0.000 0.838 136 S HN 0.402 nan 8.310 nan 0.000 0.462 137 F N 2.454 122.236 119.950 -0.281 0.000 2.161 137 F HA -0.191 5.038 4.527 1.170 0.000 0.300 137 F C 2.315 177.750 175.800 -0.608 0.000 1.089 137 F CA 1.458 59.025 58.000 -0.721 0.000 1.282 137 F CB -0.215 38.190 39.000 -0.993 0.000 1.010 137 F HN 0.112 nan 8.300 nan 0.000 0.485 138 S N -0.435 114.892 115.700 -0.621 0.000 2.388 138 S HA -0.027 5.142 4.470 1.165 0.000 0.223 138 S C 1.781 176.154 174.600 -0.377 0.000 1.034 138 S CA 0.814 58.646 58.200 -0.614 0.000 0.963 138 S CB -0.040 62.747 63.200 -0.689 0.000 0.827 138 S HN 0.211 nan 8.310 nan 0.000 0.481 139 R N 1.002 121.342 120.500 -0.267 0.000 2.225 139 R HA 0.334 5.374 4.340 1.165 0.000 0.194 139 R C 0.396 176.624 176.300 -0.121 0.000 0.957 139 R CA 0.414 56.418 56.100 -0.161 0.000 1.042 139 R CB 0.126 30.363 30.300 -0.105 0.000 1.004 139 R HN 0.330 nan 8.270 nan 0.000 0.509 140 N N 0.376 119.011 118.700 -0.108 0.000 2.700 140 N HA 0.045 5.484 4.740 1.165 0.000 0.242 140 N C 0.337 175.834 175.510 -0.022 0.000 1.541 140 N CA -0.038 52.980 53.050 -0.053 0.000 0.764 140 N CB 0.357 38.836 38.487 -0.013 0.000 1.319 140 N HN -0.102 nan 8.380 nan 0.000 0.518 141 K N 0.870 121.219 120.400 -0.084 0.000 2.089 141 K HA -0.210 4.809 4.320 1.165 0.000 0.210 141 K C 1.594 178.227 176.600 0.054 0.000 1.048 141 K CA 1.917 58.175 56.287 -0.048 0.000 0.926 141 K CB -0.035 32.382 32.500 -0.137 0.000 0.714 141 K HN 0.484 nan 8.250 nan 0.000 0.448 142 A N 1.256 124.083 122.820 0.011 0.000 1.908 142 A HA -0.227 4.792 4.320 1.165 0.000 0.218 142 A C 2.033 179.624 177.584 0.013 0.000 1.181 142 A CA 1.908 53.950 52.037 0.009 0.000 0.627 142 A CB -0.529 18.463 19.000 -0.013 0.000 0.818 142 A HN 0.641 nan 8.150 nan 0.000 0.445 143 E N -1.814 118.402 120.200 0.026 0.000 2.072 143 E HA -0.205 4.844 4.350 1.165 0.000 0.190 143 E C 1.843 178.464 176.600 0.036 0.000 0.982 143 E CA 1.071 57.478 56.400 0.012 0.000 0.803 143 E CB -0.338 29.376 29.700 0.023 0.000 0.755 143 E HN 0.663 nan 8.360 nan 0.000 0.453 144 Y N 2.285 122.603 120.300 0.030 0.000 2.081 144 Y HA -0.303 4.943 4.550 1.160 0.000 0.280 144 Y C 1.845 177.784 175.900 0.064 0.000 1.163 144 Y CA 2.481 60.659 58.100 0.130 0.000 1.135 144 Y CB -0.291 38.260 38.460 0.151 0.000 0.970 144 Y HN 0.125 nan 8.280 nan 0.000 0.498 145 D N 0.022 120.468 120.400 0.076 0.000 2.144 145 D HA -0.196 5.144 4.640 1.165 0.000 0.199 145 D C 2.088 178.281 176.300 -0.177 0.000 0.984 145 D CA 1.617 55.587 54.000 -0.050 0.000 0.834 145 D CB -0.403 40.420 40.800 0.039 0.000 0.955 145 D HN 0.438 nan 8.370 nan 0.000 0.465 146 K N 0.893 121.202 120.400 -0.151 0.000 2.097 146 K HA -0.139 4.880 4.320 1.165 0.000 0.206 146 K C 1.922 178.350 176.600 -0.286 0.000 1.049 146 K CA 0.933 57.112 56.287 -0.180 0.000 0.933 146 K CB 0.223 32.642 32.500 -0.135 0.000 0.717 146 K HN -0.143 nan 8.250 nan 0.000 0.442 147 K N 0.589 120.752 120.400 -0.396 0.000 2.057 147 K HA -0.086 4.933 4.320 1.165 0.000 0.206 147 K C 2.110 178.332 176.600 -0.629 0.000 1.050 147 K CA 1.160 57.076 56.287 -0.618 0.000 0.935 147 K CB -0.262 31.597 32.500 -1.068 0.000 0.715 147 K HN 0.053 nan 8.250 nan 0.000 0.439 148 V N 1.992 121.523 119.914 -0.638 0.000 2.287 148 V HA -0.253 4.566 4.120 1.165 0.000 0.248 148 V C 2.445 178.183 176.094 -0.594 0.000 1.053 148 V CA 1.564 63.387 62.300 -0.794 0.000 1.027 148 V CB -0.444 30.815 31.823 -0.940 0.000 0.646 148 V HN 0.218 nan 8.190 nan 0.000 0.447 149 L N -0.909 120.079 121.223 -0.391 0.000 2.083 149 L HA -0.169 4.870 4.340 1.165 0.000 0.209 149 L C 2.356 179.112 176.870 -0.191 0.000 1.083 149 L CA 1.390 56.086 54.840 -0.240 0.000 0.752 149 L CB -0.501 41.461 42.059 -0.161 0.000 0.899 149 L HN 0.287 nan 8.230 nan 0.000 0.433 150 L N -0.798 120.290 121.223 -0.224 0.000 2.093 150 L HA -0.211 4.828 4.340 1.165 0.000 0.208 150 L C 2.689 179.458 176.870 -0.168 0.000 1.085 150 L CA 1.136 55.865 54.840 -0.185 0.000 0.755 150 L CB -0.433 41.499 42.059 -0.213 0.000 0.904 150 L HN 0.348 nan 8.230 nan 0.000 0.435 151 Q N 0.134 119.801 119.800 -0.222 0.000 2.119 151 Q HA -0.204 4.835 4.340 1.165 0.000 0.201 151 Q C 2.283 178.367 176.000 0.139 0.000 0.972 151 Q CA 1.546 57.282 55.803 -0.111 0.000 0.847 151 Q CB -0.027 28.544 28.738 -0.278 0.000 0.903 151 Q HN 0.497 nan 8.270 nan 0.000 0.433 152 A N 1.092 123.949 122.820 0.061 0.000 1.883 152 A HA -0.238 4.781 4.320 1.165 0.000 0.217 152 A C 2.020 179.676 177.584 0.120 0.000 1.186 152 A CA 1.780 53.953 52.037 0.227 0.000 0.624 152 A CB -0.526 18.544 19.000 0.117 0.000 0.822 152 A HN 0.358 nan 8.150 nan 0.000 0.444 153 K N -0.705 119.705 120.400 0.018 0.000 2.063 153 K HA -0.230 4.789 4.320 1.165 0.000 0.208 153 K C 2.364 178.939 176.600 -0.043 0.000 1.048 153 K CA 1.716 57.993 56.287 -0.016 0.000 0.928 153 K CB -0.166 32.305 32.500 -0.049 0.000 0.713 153 K HN 0.675 nan 8.250 nan 0.000 0.442 154 Q N -0.634 119.115 119.800 -0.086 0.000 2.135 154 Q HA -0.191 4.848 4.340 1.165 0.000 0.204 154 Q C 0.584 176.402 176.000 -0.304 0.000 0.981 154 Q CA 1.627 57.286 55.803 -0.240 0.000 0.856 154 Q CB 0.057 28.571 28.738 -0.373 0.000 0.902 154 Q HN 0.477 nan 8.270 nan 0.000 0.425 155 Y N 0.031 120.362 120.300 0.052 0.000 2.571 155 Y HA 0.303 5.563 4.550 1.183 0.000 0.275 155 Y C 0.362 176.215 175.900 -0.078 0.000 1.179 155 Y CA -0.765 57.339 58.100 0.007 0.000 1.242 155 Y CB 0.919 39.392 38.460 0.023 0.000 1.126 155 Y HN -0.068 nan 8.280 nan 0.000 0.524 156 S N 0.619 116.345 115.700 0.044 0.000 2.632 156 S HA 0.230 5.399 4.470 1.165 0.000 0.267 156 S C 0.438 175.046 174.600 0.013 0.000 1.276 156 S CA -0.740 57.469 58.200 0.015 0.000 0.998 156 S CB 0.818 64.025 63.200 0.011 0.000 0.953 156 S HN 0.245 nan 8.310 nan 0.000 0.547 157 K N 0.000 120.407 120.400 0.011 0.000 2.780 157 K HA 0.000 5.019 4.320 1.165 0.000 0.191 157 K CA 0.000 56.294 56.287 0.011 0.000 0.838 157 K CB 0.000 32.509 32.500 0.014 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543