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 1qsm_1_A DATA FIRST_RESID 7 DATA SEQUENCE DNITVRFVTE NDKEGWQRLW KSYQDFYEVS FPDDLDDFNF GRFLDPNIKM DATA SEQUENCE WAAVAVESSS EKIIGMINFF NHMTTWDFKD KIYINDLYVD ENSRVKGAGG DATA SEQUENCE KLIQFVYDEA DKLGTPSVYW CTDESNHRAQ LLYVKVGYKA PKILYKRKGY 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 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.287 176.300 -0.021 0.000 2.045 7 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 7 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 8 N N 1.119 119.805 118.700 -0.024 0.000 2.276 8 N HA 0.326 5.066 4.740 -0.000 0.000 0.212 8 N C -0.758 174.734 175.510 -0.030 0.000 1.127 8 N CA 0.194 53.230 53.050 -0.024 0.000 0.834 8 N CB 0.117 38.592 38.487 -0.021 0.000 1.014 8 N HN 0.362 nan 8.380 nan 0.000 0.491 9 I N 0.596 121.143 120.570 -0.037 0.000 2.418 9 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 9 I C -0.278 175.807 176.117 -0.054 0.000 1.008 9 I CA -0.777 60.493 61.300 -0.049 0.000 1.104 9 I CB 1.861 39.825 38.000 -0.060 0.000 1.264 9 I HN 0.016 nan 8.210 nan 0.000 0.438 10 T N 3.004 117.521 114.554 -0.061 0.000 2.924 10 T HA 0.804 5.154 4.350 -0.000 0.000 0.291 10 T C -0.575 174.052 174.700 -0.121 0.000 1.045 10 T CA -0.724 61.334 62.100 -0.069 0.000 1.015 10 T CB 2.133 70.974 68.868 -0.045 0.000 1.103 10 T HN 0.173 nan 8.240 nan 0.000 0.496 11 V N 2.091 121.904 119.914 -0.168 0.000 2.815 11 V HA 0.916 5.036 4.120 -0.000 0.000 0.314 11 V C -0.138 175.665 176.094 -0.484 0.000 1.064 11 V CA -1.098 60.983 62.300 -0.364 0.000 0.952 11 V CB 1.662 33.197 31.823 -0.479 0.000 1.020 11 V HN 1.254 nan 8.190 nan 0.000 0.439 12 R N 1.745 121.835 120.500 -0.683 0.000 2.709 12 R HA 0.525 4.865 4.340 -0.000 0.000 0.270 12 R C -1.471 174.539 176.300 -0.482 0.000 1.038 12 R CA -0.869 54.920 56.100 -0.518 0.000 0.872 12 R CB 0.695 30.919 30.300 -0.126 0.000 1.259 12 R HN 0.351 nan 8.270 nan 0.000 0.473 13 F N 1.309 121.176 119.950 -0.139 0.000 2.589 13 F HA 0.124 4.651 4.527 0.000 0.000 0.352 13 F C 1.409 177.162 175.800 -0.079 0.000 1.168 13 F CA 0.038 58.012 58.000 -0.043 0.000 1.353 13 F CB 0.689 39.746 39.000 0.095 0.000 1.116 13 F HN 0.372 nan 8.300 nan 0.000 0.608 14 V N -0.269 119.704 119.914 0.098 0.000 3.051 14 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 14 V C 0.010 176.131 176.094 0.046 0.000 1.083 14 V CA -0.518 61.797 62.300 0.024 0.000 1.104 14 V CB 0.992 32.719 31.823 -0.160 0.000 1.027 14 V HN 0.745 nan 8.190 nan 0.000 0.483 15 T N 1.639 116.273 114.554 0.133 0.000 2.916 15 T HA 0.376 4.726 4.350 -0.000 0.000 0.292 15 T C 0.799 175.660 174.700 0.268 0.000 1.064 15 T CA -0.320 61.861 62.100 0.135 0.000 1.011 15 T CB 1.920 70.855 68.868 0.112 0.000 1.152 15 T HN 0.829 nan 8.240 nan 0.000 0.510 16 E N 0.787 121.119 120.200 0.221 0.000 2.160 16 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 16 E C 1.228 177.929 176.600 0.169 0.000 0.991 16 E CA 0.921 57.480 56.400 0.264 0.000 0.810 16 E CB 0.024 29.809 29.700 0.142 0.000 0.742 16 E HN 0.319 nan 8.360 nan 0.000 0.466 17 N N 0.900 119.678 118.700 0.131 0.000 2.515 17 N HA -0.064 4.676 4.740 -0.000 0.000 0.185 17 N C 0.323 175.890 175.510 0.096 0.000 1.109 17 N CA 0.637 53.738 53.050 0.085 0.000 0.903 17 N CB 0.238 38.766 38.487 0.070 0.000 0.969 17 N HN 0.122 nan 8.380 nan 0.000 0.450 18 D N -0.306 120.195 120.400 0.169 0.000 2.340 18 D HA 0.005 4.645 4.640 -0.000 0.000 0.217 18 D C 1.600 177.996 176.300 0.161 0.000 1.081 18 D CA 0.106 54.227 54.000 0.201 0.000 0.842 18 D CB 0.438 41.400 40.800 0.270 0.000 0.934 18 D HN 0.277 nan 8.370 nan 0.000 0.511 19 K N 1.352 121.679 120.400 -0.122 0.000 2.002 19 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 19 K C 1.852 178.392 176.600 -0.099 0.000 1.048 19 K CA 1.167 57.135 56.287 -0.532 0.000 0.930 19 K CB 0.174 32.209 32.500 -0.774 0.000 0.714 19 K HN -0.035 nan 8.250 nan 0.000 0.438 20 E N -0.709 119.471 120.200 -0.033 0.000 2.097 20 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 20 E C 1.865 178.518 176.600 0.087 0.000 1.000 20 E CA 1.611 58.030 56.400 0.032 0.000 0.804 20 E CB -0.300 29.415 29.700 0.025 0.000 0.740 20 E HN 0.534 nan 8.360 nan 0.000 0.454 21 G N 0.064 108.932 108.800 0.113 0.000 2.402 21 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 21 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 21 G C 1.200 176.216 174.900 0.192 0.000 1.162 21 G CA 0.588 45.768 45.100 0.134 0.000 0.777 21 G HN 0.505 nan 8.290 nan 0.000 0.539 22 W N 0.964 122.316 121.300 0.085 0.000 2.358 22 W HA -0.078 4.582 4.660 0.000 0.000 0.303 22 W C 2.708 179.339 176.519 0.186 0.000 1.208 22 W CA 1.682 59.119 57.345 0.154 0.000 1.274 22 W CB -0.054 29.562 29.460 0.260 0.000 1.138 22 W HN 0.283 nan 8.180 nan 0.000 0.515 23 Q N 0.312 120.320 119.800 0.347 0.000 2.170 23 Q HA -0.265 4.075 4.340 -0.000 0.000 0.203 23 Q C 2.462 178.523 176.000 0.102 0.000 0.976 23 Q CA 1.961 57.904 55.803 0.232 0.000 0.858 23 Q CB -0.303 28.607 28.738 0.287 0.000 0.907 23 Q HN 0.392 nan 8.270 nan 0.000 0.433 24 R N 0.057 120.599 120.500 0.070 0.000 2.070 24 R HA -0.139 4.201 4.340 -0.000 0.000 0.233 24 R C 2.126 178.417 176.300 -0.015 0.000 1.137 24 R CA 1.386 57.507 56.100 0.036 0.000 0.945 24 R CB -0.349 29.980 30.300 0.049 0.000 0.845 24 R HN 0.294 nan 8.270 nan 0.000 0.430 25 L N -0.264 120.942 121.223 -0.027 0.000 2.083 25 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 25 L C 2.537 179.282 176.870 -0.207 0.000 1.083 25 L CA 1.369 56.173 54.840 -0.061 0.000 0.752 25 L CB -0.647 41.428 42.059 0.027 0.000 0.899 25 L HN 0.477 nan 8.230 nan 0.000 0.433 26 W N 1.504 122.505 121.300 -0.499 0.000 2.358 26 W HA -0.210 4.450 4.660 0.000 0.000 0.303 26 W C 2.218 178.620 176.519 -0.194 0.000 1.208 26 W CA 1.041 58.101 57.345 -0.474 0.000 1.274 26 W CB 0.128 29.099 29.460 -0.814 0.000 1.138 26 W HN 0.064 nan 8.180 nan 0.000 0.515 27 K N 0.327 120.638 120.400 -0.148 0.000 2.057 27 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 27 K C 2.018 178.455 176.600 -0.272 0.000 1.050 27 K CA 1.509 57.663 56.287 -0.222 0.000 0.935 27 K CB -0.890 31.557 32.500 -0.088 0.000 0.715 27 K HN 0.054 nan 8.250 nan 0.000 0.439 28 S N 0.776 116.310 115.700 -0.277 0.000 2.402 28 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 28 S C 1.783 176.059 174.600 -0.541 0.000 1.021 28 S CA 0.743 58.746 58.200 -0.329 0.000 0.974 28 S CB -0.350 62.699 63.200 -0.252 0.000 0.800 28 S HN 0.331 nan 8.310 nan 0.000 0.484 29 Y N 2.435 122.196 120.300 -0.898 0.000 2.242 29 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 29 Y C 2.247 177.984 175.900 -0.272 0.000 1.137 29 Y CA 1.437 59.121 58.100 -0.695 0.000 1.181 29 Y CB -0.524 37.654 38.460 -0.469 0.000 0.989 29 Y HN 0.253 nan 8.280 nan 0.000 0.527 30 Q N -0.209 119.298 119.800 -0.488 0.000 2.119 30 Q HA -0.184 4.156 4.340 -0.000 0.000 0.201 30 Q C 1.695 177.463 176.000 -0.387 0.000 0.972 30 Q CA 1.515 56.954 55.803 -0.607 0.000 0.847 30 Q CB -0.121 28.157 28.738 -0.767 0.000 0.903 30 Q HN 0.507 nan 8.270 nan 0.000 0.433 31 D N 0.264 120.498 120.400 -0.276 0.000 2.144 31 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 31 D C 1.550 177.777 176.300 -0.122 0.000 0.984 31 D CA 0.762 54.657 54.000 -0.174 0.000 0.834 31 D CB -0.265 40.466 40.800 -0.116 0.000 0.955 31 D HN 0.159 nan 8.370 nan 0.000 0.465 32 F N 0.531 120.336 119.950 -0.241 0.000 2.102 32 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 32 F C 1.913 177.543 175.800 -0.284 0.000 1.105 32 F CA 1.319 59.185 58.000 -0.224 0.000 1.239 32 F CB -0.615 38.268 39.000 -0.195 0.000 0.991 32 F HN -0.046 nan 8.300 nan 0.000 0.474 33 Y N 1.099 121.128 120.300 -0.453 0.000 2.578 33 Y HA 0.005 4.555 4.550 0.000 0.000 0.297 33 Y C 0.582 176.249 175.900 -0.388 0.000 1.176 33 Y CA 0.391 58.182 58.100 -0.514 0.000 1.315 33 Y CB -0.122 38.071 38.460 -0.445 0.000 1.031 33 Y HN 0.114 nan 8.280 nan 0.000 0.524 34 E N -0.898 119.176 120.200 -0.211 0.000 2.791 34 E HA -0.196 4.154 4.350 -0.000 0.000 0.271 34 E C -0.264 176.228 176.600 -0.180 0.000 1.044 34 E CA 0.909 57.202 56.400 -0.178 0.000 0.814 34 E CB -2.260 27.350 29.700 -0.150 0.000 1.400 34 E HN 0.356 nan 8.360 nan 0.000 0.423 35 V N -3.761 115.996 119.914 -0.261 0.000 3.166 35 V HA 0.883 5.003 4.120 -0.000 0.000 0.317 35 V C 0.067 175.883 176.094 -0.464 0.000 1.136 35 V CA -0.338 61.764 62.300 -0.331 0.000 1.035 35 V CB 2.464 34.050 31.823 -0.394 0.000 1.110 35 V HN 0.102 nan 8.190 nan 0.000 0.450 36 S N 0.468 115.895 115.700 -0.455 0.000 2.689 36 S HA 0.693 5.163 4.470 -0.000 0.000 0.274 36 S C -1.244 173.228 174.600 -0.213 0.000 1.176 36 S CA -0.527 57.437 58.200 -0.393 0.000 1.014 36 S CB 0.359 63.449 63.200 -0.185 0.000 1.071 36 S HN 0.632 nan 8.310 nan 0.000 0.478 37 F N 4.532 124.455 119.950 -0.045 0.000 2.432 37 F HA 0.556 5.083 4.527 0.000 0.000 0.329 37 F C -1.545 174.305 175.800 0.082 0.000 1.076 37 F CA -2.326 55.701 58.000 0.046 0.000 1.018 37 F CB 1.058 40.135 39.000 0.128 0.000 1.201 37 F HN 0.366 nan 8.300 nan 0.000 0.489 38 P HA -0.051 nan 4.420 nan 0.000 0.271 38 P C 0.079 177.526 177.300 0.246 0.000 1.216 38 P CA 0.006 63.228 63.100 0.204 0.000 0.776 38 P CB 1.013 32.806 31.700 0.155 0.000 0.881 39 D N 1.140 121.654 120.400 0.191 0.000 2.265 39 D HA -0.178 4.462 4.640 -0.000 0.000 0.208 39 D C 0.673 177.097 176.300 0.205 0.000 0.977 39 D CA 1.031 55.157 54.000 0.210 0.000 0.871 39 D CB 0.121 41.008 40.800 0.145 0.000 0.925 39 D HN 0.257 nan 8.370 nan 0.000 0.485 40 D N 0.216 120.713 120.400 0.161 0.000 2.219 40 D HA -0.126 4.514 4.640 -0.000 0.000 0.205 40 D C 2.012 178.417 176.300 0.176 0.000 0.970 40 D CA 0.164 54.240 54.000 0.128 0.000 0.851 40 D CB -0.055 40.787 40.800 0.070 0.000 0.943 40 D HN 0.274 nan 8.370 nan 0.000 0.488 41 L N 0.860 122.228 121.223 0.242 0.000 2.156 41 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 41 L C 1.177 178.232 176.870 0.307 0.000 1.095 41 L CA 1.533 56.550 54.840 0.294 0.000 0.770 41 L CB -0.247 41.998 42.059 0.310 0.000 0.914 41 L HN -0.202 nan 8.230 nan 0.000 0.439 42 D N -0.181 120.448 120.400 0.383 0.000 2.117 42 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 42 D C 1.674 178.076 176.300 0.170 0.000 0.987 42 D CA 1.429 55.653 54.000 0.374 0.000 0.829 42 D CB -0.210 40.884 40.800 0.489 0.000 0.961 42 D HN 0.393 nan 8.370 nan 0.000 0.460 43 D N -0.295 120.198 120.400 0.154 0.000 2.149 43 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 43 D C 1.879 178.225 176.300 0.076 0.000 0.972 43 D CA 0.288 54.345 54.000 0.094 0.000 0.835 43 D CB -0.505 40.350 40.800 0.092 0.000 0.966 43 D HN 0.270 nan 8.370 nan 0.000 0.476 44 F N 1.575 121.468 119.950 -0.096 0.000 2.146 44 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 44 F C 1.982 177.581 175.800 -0.334 0.000 1.096 44 F CA 0.737 58.636 58.000 -0.167 0.000 1.275 44 F CB 0.200 39.128 39.000 -0.121 0.000 1.008 44 F HN -0.172 nan 8.300 nan 0.000 0.480 45 N N 0.564 118.972 118.700 -0.487 0.000 2.084 45 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 45 N C 1.704 176.263 175.510 -1.585 0.000 1.030 45 N CA 1.470 53.898 53.050 -1.037 0.000 0.849 45 N CB -0.931 37.091 38.487 -0.775 0.000 1.012 45 N HN 0.298 nan 8.380 nan 0.000 0.423 46 F N 1.491 120.758 119.950 -1.138 0.000 2.216 46 F HA -0.017 4.510 4.527 0.000 0.000 0.300 46 F C 2.255 177.721 175.800 -0.556 0.000 1.085 46 F CA 1.188 58.662 58.000 -0.877 0.000 1.326 46 F CB -0.532 38.157 39.000 -0.519 0.000 1.027 46 F HN 0.040 nan 8.300 nan 0.000 0.497 47 G N -0.308 108.296 108.800 -0.327 0.000 2.421 47 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 47 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 47 G C 1.796 176.481 174.900 -0.359 0.000 1.171 47 G CA 0.669 45.637 45.100 -0.220 0.000 0.775 47 G HN 0.242 nan 8.290 nan 0.000 0.543 48 R N -0.572 119.583 120.500 -0.576 0.000 2.105 48 R HA -0.018 4.322 4.340 -0.000 0.000 0.239 48 R C 2.364 178.388 176.300 -0.459 0.000 1.135 48 R CA 1.201 56.959 56.100 -0.569 0.000 0.967 48 R CB -0.454 29.383 30.300 -0.772 0.000 0.861 48 R HN 0.350 nan 8.270 nan 0.000 0.442 49 F N 0.636 120.254 119.950 -0.553 0.000 2.075 49 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 49 F C 2.065 177.577 175.800 -0.480 0.000 1.113 49 F CA 0.989 58.640 58.000 -0.581 0.000 1.218 49 F CB -0.909 37.597 39.000 -0.823 0.000 0.984 49 F HN -0.045 nan 8.300 nan 0.000 0.472 50 L N -0.755 120.304 121.223 -0.274 0.000 2.201 50 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 50 L C 0.572 177.344 176.870 -0.162 0.000 1.105 50 L CA 0.648 55.363 54.840 -0.209 0.000 0.775 50 L CB -0.552 41.406 42.059 -0.168 0.000 0.913 50 L HN -0.020 nan 8.230 nan 0.000 0.440 51 D N 1.299 121.587 120.400 -0.186 0.000 2.342 51 D HA 0.028 4.667 4.640 -0.000 0.000 0.260 51 D C -1.356 174.843 176.300 -0.167 0.000 1.278 51 D CA -1.963 51.943 54.000 -0.156 0.000 0.910 51 D CB 1.212 41.915 40.800 -0.162 0.000 1.079 51 D HN 0.014 nan 8.370 nan 0.000 0.496 52 P HA -0.106 nan 4.420 nan 0.000 0.222 52 P C 0.480 177.730 177.300 -0.084 0.000 1.147 52 P CA 0.631 63.678 63.100 -0.089 0.000 0.790 52 P CB 0.476 32.143 31.700 -0.055 0.000 0.780 53 N N -0.274 118.369 118.700 -0.095 0.000 2.322 53 N HA 0.139 4.879 4.740 -0.000 0.000 0.194 53 N C 0.453 175.888 175.510 -0.124 0.000 1.126 53 N CA 0.242 53.243 53.050 -0.081 0.000 0.845 53 N CB 0.575 39.029 38.487 -0.055 0.000 0.976 53 N HN 0.304 nan 8.380 nan 0.000 0.475 54 I N 1.078 121.524 120.570 -0.206 0.000 2.382 54 I HA 0.160 4.330 4.170 -0.000 0.000 0.286 54 I C 0.242 176.076 176.117 -0.472 0.000 1.002 54 I CA -0.541 60.593 61.300 -0.275 0.000 1.135 54 I CB 1.706 39.534 38.000 -0.287 0.000 1.288 54 I HN -0.357 nan 8.210 nan 0.000 0.448 55 K N 6.827 126.942 120.400 -0.475 0.000 3.245 55 K HA 0.203 4.523 4.320 -0.000 0.000 0.285 55 K C -0.241 175.614 176.600 -1.240 0.000 1.156 55 K CA 0.248 55.999 56.287 -0.894 0.000 1.162 55 K CB -0.107 32.186 32.500 -0.345 0.000 1.365 55 K HN 0.512 nan 8.250 nan 0.000 0.316 56 M N 1.248 120.153 119.600 -1.158 0.000 2.259 56 M HA 0.330 4.810 4.480 -0.000 0.000 0.304 56 M C -1.657 174.202 176.300 -0.735 0.000 1.019 56 M CA -0.554 54.340 55.300 -0.677 0.000 0.922 56 M CB 1.312 33.700 32.600 -0.353 0.000 1.600 56 M HN 0.152 nan 8.290 nan 0.000 0.433 57 W N 2.827 123.924 121.300 -0.339 0.000 2.894 57 W HA 0.861 5.521 4.660 -0.000 0.000 0.345 57 W C -0.932 175.031 176.519 -0.926 0.000 1.152 57 W CA -1.081 55.914 57.345 -0.583 0.000 1.089 57 W CB 1.867 30.875 29.460 -0.754 0.000 1.454 57 W HN 0.744 nan 8.180 nan 0.000 0.589 58 A N 0.428 122.919 122.820 -0.549 0.000 2.547 58 A HA 0.839 5.159 4.320 -0.000 0.000 0.297 58 A C -1.604 175.906 177.584 -0.123 0.000 1.056 58 A CA -0.469 51.177 52.037 -0.652 0.000 0.688 58 A CB 1.369 19.275 19.000 -1.822 0.000 1.282 58 A HN 0.797 nan 8.150 nan 0.000 0.400 59 A N 0.500 123.294 122.820 -0.044 0.000 2.479 59 A HA 0.924 5.244 4.320 -0.000 0.000 0.296 59 A C -0.533 176.956 177.584 -0.158 0.000 1.121 59 A CA -0.125 51.770 52.037 -0.237 0.000 0.743 59 A CB 1.538 20.158 19.000 -0.633 0.000 1.323 59 A HN 2.261 nan 8.150 nan 0.000 0.415 60 V N -1.954 117.833 119.914 -0.210 0.000 2.789 60 V HA 0.872 4.992 4.120 -0.000 0.000 0.311 60 V C 0.057 176.051 176.094 -0.166 0.000 1.073 60 V CA -0.486 61.759 62.300 -0.092 0.000 0.921 60 V CB 1.160 33.002 31.823 0.032 0.000 1.009 60 V HN 1.807 nan 8.190 nan 0.000 0.426 61 A N 3.858 126.605 122.820 -0.122 0.000 2.310 61 A HA 0.728 5.048 4.320 -0.000 0.000 0.300 61 A C -0.215 177.322 177.584 -0.078 0.000 1.269 61 A CA -0.393 51.567 52.037 -0.128 0.000 0.909 61 A CB 0.252 19.180 19.000 -0.121 0.000 1.144 61 A HN 1.189 nan 8.150 nan 0.000 0.540 62 V N 3.242 123.110 119.914 -0.077 0.000 2.427 62 V HA 0.222 4.342 4.120 -0.000 0.000 0.286 62 V C 0.547 176.617 176.094 -0.039 0.000 1.034 62 V CA -0.659 61.614 62.300 -0.044 0.000 0.893 62 V CB 1.513 33.316 31.823 -0.034 0.000 0.982 62 V HN 0.979 nan 8.190 nan 0.000 0.452 63 E N 2.680 122.864 120.200 -0.027 0.000 2.324 63 E HA 0.118 4.468 4.350 -0.000 0.000 0.271 63 E C 0.679 177.268 176.600 -0.018 0.000 1.028 63 E CA -0.126 56.260 56.400 -0.024 0.000 0.890 63 E CB 0.949 30.637 29.700 -0.019 0.000 1.004 63 E HN 0.735 nan 8.360 nan 0.000 0.431 64 S N 2.408 118.097 115.700 -0.019 0.000 2.406 64 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 64 S C 1.701 176.296 174.600 -0.008 0.000 1.020 64 S CA 0.803 58.996 58.200 -0.013 0.000 0.965 64 S CB 0.110 63.301 63.200 -0.014 0.000 0.798 64 S HN 0.491 nan 8.310 nan 0.000 0.488 65 S N 1.830 117.525 115.700 -0.009 0.000 2.354 65 S HA -0.061 4.409 4.470 -0.000 0.000 0.219 65 S C 1.105 175.703 174.600 -0.003 0.000 1.035 65 S CA 1.182 59.378 58.200 -0.006 0.000 1.037 65 S CB -0.228 62.967 63.200 -0.008 0.000 0.956 65 S HN 0.680 nan 8.310 nan 0.000 0.428 66 S N 0.769 116.468 115.700 -0.003 0.000 2.502 66 S HA 0.412 4.882 4.470 -0.000 0.000 0.304 66 S C -0.309 174.293 174.600 0.002 0.000 1.097 66 S CA -0.815 57.386 58.200 0.001 0.000 1.045 66 S CB 1.528 64.729 63.200 0.002 0.000 1.019 66 S HN 0.083 nan 8.310 nan 0.000 0.481 67 E N 1.098 121.302 120.200 0.007 0.000 2.413 67 E HA -0.023 4.327 4.350 -0.000 0.000 0.204 67 E C -0.093 176.515 176.600 0.013 0.000 1.275 67 E CA 0.241 56.647 56.400 0.009 0.000 1.090 67 E CB -0.381 29.329 29.700 0.015 0.000 1.145 67 E HN 0.483 nan 8.360 nan 0.000 0.472 68 K N 1.062 121.468 120.400 0.009 0.000 2.412 68 K HA 0.085 4.405 4.320 -0.000 0.000 0.284 68 K C -0.138 176.469 176.600 0.012 0.000 1.046 68 K CA -0.020 56.275 56.287 0.013 0.000 0.999 68 K CB 0.095 32.600 32.500 0.007 0.000 0.941 68 K HN 0.013 nan 8.250 nan 0.000 0.474 69 I N 7.481 128.068 120.570 0.028 0.000 2.436 69 I HA 0.045 4.215 4.170 -0.000 0.000 0.289 69 I C 1.098 177.231 176.117 0.026 0.000 1.083 69 I CA 0.116 61.437 61.300 0.034 0.000 1.372 69 I CB 0.355 38.399 38.000 0.074 0.000 1.408 69 I HN 0.695 nan 8.210 nan 0.000 0.516 70 I N 2.645 123.215 120.570 0.000 0.000 4.154 70 I HA 0.522 4.692 4.170 -0.000 0.000 0.334 70 I C 0.644 176.739 176.117 -0.038 0.000 1.371 70 I CA -0.201 61.089 61.300 -0.017 0.000 1.110 70 I CB 0.591 38.566 38.000 -0.041 0.000 1.085 70 I HN 0.462 nan 8.210 nan 0.000 0.398 71 G N 1.816 110.599 108.800 -0.028 0.000 2.696 71 G HA2 0.668 4.628 3.960 -0.000 0.000 0.295 71 G HA3 0.668 4.628 3.960 -0.000 0.000 0.295 71 G C -1.599 173.299 174.900 -0.004 0.000 1.398 71 G CA -0.654 44.417 45.100 -0.047 0.000 0.920 71 G HN 0.114 nan 8.290 nan 0.000 0.492 72 M N 1.716 121.320 119.600 0.006 0.000 2.446 72 M HA 0.816 5.296 4.480 -0.000 0.000 0.294 72 M C -2.207 174.095 176.300 0.004 0.000 1.158 72 M CA -1.051 54.276 55.300 0.045 0.000 0.899 72 M CB 2.465 35.078 32.600 0.023 0.000 1.687 72 M HN 0.544 nan 8.290 nan 0.000 0.455 73 I N 4.371 124.964 120.570 0.039 0.000 2.611 73 I HA 0.405 4.575 4.170 -0.000 0.000 0.287 73 I C -1.766 174.459 176.117 0.180 0.000 1.184 73 I CA -0.467 60.850 61.300 0.029 0.000 1.054 73 I CB 1.726 39.668 38.000 -0.097 0.000 1.257 73 I HN 0.734 nan 8.210 nan 0.000 0.435 74 N N 8.188 127.016 118.700 0.214 0.000 2.392 74 N HA 0.597 5.337 4.740 -0.000 0.000 0.283 74 N C -1.223 174.537 175.510 0.417 0.000 1.003 74 N CA -0.157 53.056 53.050 0.271 0.000 0.892 74 N CB 1.543 40.240 38.487 0.350 0.000 1.193 74 N HN 0.425 nan 8.380 nan 0.000 0.487 75 F N 0.128 120.196 119.950 0.198 0.000 2.629 75 F HA 0.858 5.385 4.527 -0.000 0.000 0.316 75 F C -1.028 175.066 175.800 0.489 0.000 1.081 75 F CA -1.773 56.358 58.000 0.219 0.000 0.954 75 F CB 1.026 40.096 39.000 0.116 0.000 1.337 75 F HN 0.295 nan 8.300 nan 0.000 0.474 76 F N -0.390 119.814 119.950 0.425 0.000 2.668 76 F HA 0.606 5.133 4.527 -0.000 0.000 0.309 76 F C -1.518 174.530 175.800 0.414 0.000 1.117 76 F CA -1.355 56.808 58.000 0.270 0.000 0.951 76 F CB 1.434 40.495 39.000 0.103 0.000 1.323 76 F HN 0.727 nan 8.300 nan 0.000 0.451 77 N N 0.477 119.496 118.700 0.532 0.000 2.498 77 N HA 0.622 5.362 4.740 -0.000 0.000 0.287 77 N C -1.252 174.538 175.510 0.468 0.000 1.097 77 N CA -0.139 53.166 53.050 0.424 0.000 0.973 77 N CB 0.740 39.469 38.487 0.403 0.000 1.153 77 N HN 0.950 nan 8.380 nan 0.000 0.472 78 H N 0.297 119.559 119.070 0.320 0.000 3.042 78 H HA 0.346 4.902 4.556 -0.000 0.000 0.346 78 H C -0.931 174.512 175.328 0.192 0.000 1.294 78 H CA -0.960 55.248 56.048 0.268 0.000 1.141 78 H CB 0.407 30.375 29.762 0.345 0.000 1.872 78 H HN 0.334 nan 8.280 nan 0.000 0.541 79 M N 0.804 120.594 119.600 0.317 0.000 2.043 79 M HA 0.357 4.837 4.480 -0.000 0.000 0.272 79 M C -0.096 176.334 176.300 0.217 0.000 1.279 79 M CA 0.415 55.839 55.300 0.206 0.000 1.109 79 M CB 0.752 33.448 32.600 0.160 0.000 1.377 79 M HN 0.803 nan 8.290 nan 0.000 0.469 80 T N -0.914 113.721 114.554 0.135 0.000 3.159 80 T HA 0.223 4.573 4.350 -0.000 0.000 0.343 80 T C 0.417 175.193 174.700 0.127 0.000 1.364 80 T CA -0.426 61.745 62.100 0.118 0.000 1.102 80 T CB 1.003 69.913 68.868 0.070 0.000 1.263 80 T HN 0.856 nan 8.240 nan 0.000 0.477 81 T N 0.411 115.082 114.554 0.196 0.000 3.113 81 T HA 0.073 4.423 4.350 -0.000 0.000 0.256 81 T C 0.931 175.748 174.700 0.196 0.000 1.131 81 T CA 0.275 62.482 62.100 0.178 0.000 1.074 81 T CB -0.213 68.774 68.868 0.198 0.000 0.944 81 T HN 0.637 nan 8.240 nan 0.000 0.516 82 W N 1.490 122.732 121.300 -0.097 0.000 3.278 82 W HA 0.558 5.218 4.660 0.000 0.000 0.308 82 W C 0.153 176.579 176.519 -0.155 0.000 1.253 82 W CA -0.945 56.332 57.345 -0.112 0.000 1.759 82 W CB -0.006 29.411 29.460 -0.072 0.000 1.093 82 W HN 0.226 nan 8.180 nan 0.000 0.648 83 D N -2.603 117.797 120.400 -0.002 0.000 2.623 83 D HA 0.134 4.774 4.640 -0.000 0.000 0.241 83 D C 0.220 176.423 176.300 -0.162 0.000 1.241 83 D CA -0.794 53.148 54.000 -0.096 0.000 0.788 83 D CB 0.571 41.416 40.800 0.075 0.000 1.413 83 D HN -0.244 nan 8.370 nan 0.000 0.429 84 F N 0.806 120.794 119.950 0.063 0.000 2.206 84 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 84 F C 1.441 177.276 175.800 0.058 0.000 1.090 84 F CA 0.562 58.594 58.000 0.053 0.000 1.323 84 F CB -0.160 38.863 39.000 0.039 0.000 1.028 84 F HN 0.117 nan 8.300 nan 0.000 0.492 85 K N 0.725 121.273 120.400 0.246 0.000 2.098 85 K HA 0.222 4.542 4.320 -0.000 0.000 0.261 85 K C -0.612 176.059 176.600 0.119 0.000 0.987 85 K CA -0.876 55.509 56.287 0.163 0.000 0.916 85 K CB 0.991 33.576 32.500 0.142 0.000 1.039 85 K HN -0.149 nan 8.250 nan 0.000 0.455 86 D N 0.938 121.403 120.400 0.108 0.000 2.289 86 D HA 0.127 4.766 4.640 -0.000 0.000 0.266 86 D C -0.075 176.254 176.300 0.048 0.000 1.243 86 D CA -0.027 54.021 54.000 0.080 0.000 1.019 86 D CB 0.456 41.320 40.800 0.106 0.000 1.126 86 D HN 0.634 nan 8.370 nan 0.000 0.541 87 K N -1.252 119.138 120.400 -0.018 0.000 2.548 87 K HA 0.535 4.855 4.320 -0.000 0.000 0.282 87 K C -1.329 175.272 176.600 0.001 0.000 1.006 87 K CA -0.813 55.471 56.287 -0.004 0.000 0.892 87 K CB 1.411 33.895 32.500 -0.028 0.000 1.499 87 K HN 0.133 nan 8.250 nan 0.000 0.433 88 I N 1.645 122.292 120.570 0.129 0.000 2.441 88 I HA 0.302 4.472 4.170 -0.000 0.000 0.295 88 I C -1.117 175.089 176.117 0.148 0.000 0.994 88 I CA -0.758 60.651 61.300 0.181 0.000 1.144 88 I CB 1.089 39.232 38.000 0.238 0.000 1.314 88 I HN 0.663 nan 8.210 nan 0.000 0.445 89 Y N 6.605 126.777 120.300 -0.214 0.000 2.328 89 Y HA 0.525 5.075 4.550 -0.000 0.000 0.336 89 Y C -0.367 175.337 175.900 -0.327 0.000 0.960 89 Y CA -0.921 56.849 58.100 -0.549 0.000 1.134 89 Y CB 1.232 39.243 38.460 -0.749 0.000 1.166 89 Y HN 0.412 nan 8.280 nan 0.000 0.464 90 I N 7.026 127.208 120.570 -0.646 0.000 2.308 90 I HA 0.093 4.263 4.170 -0.000 0.000 0.293 90 I C 0.919 176.563 176.117 -0.788 0.000 1.078 90 I CA 0.323 61.347 61.300 -0.460 0.000 1.292 90 I CB 0.641 38.399 38.000 -0.405 0.000 1.423 90 I HN 0.793 nan 8.210 nan 0.000 0.493 91 N N 4.035 122.481 118.700 -0.423 0.000 2.251 91 N HA -0.018 4.722 4.740 -0.000 0.000 0.181 91 N C -0.254 175.347 175.510 0.150 0.000 1.019 91 N CA 0.614 53.589 53.050 -0.125 0.000 0.862 91 N CB 0.557 39.297 38.487 0.423 0.000 0.992 91 N HN 0.543 nan 8.380 nan 0.000 0.429 92 D N 0.213 120.700 120.400 0.144 0.000 2.671 92 D HA 0.338 4.978 4.640 -0.000 0.000 0.232 92 D C -1.261 175.013 176.300 -0.043 0.000 1.114 92 D CA -0.381 53.672 54.000 0.088 0.000 0.858 92 D CB 2.716 43.526 40.800 0.017 0.000 1.544 92 D HN -0.003 nan 8.370 nan 0.000 0.471 93 L N 2.064 123.248 121.223 -0.066 0.000 2.493 93 L HA 0.488 4.828 4.340 -0.000 0.000 0.265 93 L C -2.189 174.703 176.870 0.036 0.000 0.954 93 L CA -0.729 54.084 54.840 -0.045 0.000 0.844 93 L CB 2.200 44.238 42.059 -0.035 0.000 1.302 93 L HN 0.533 nan 8.230 nan 0.000 0.405 94 Y N 3.607 123.815 120.300 -0.152 0.000 2.424 94 Y HA 0.574 5.124 4.550 -0.000 0.000 0.323 94 Y C -1.753 174.077 175.900 -0.117 0.000 1.174 94 Y CA -0.587 57.441 58.100 -0.121 0.000 1.060 94 Y CB 1.801 40.221 38.460 -0.068 0.000 1.314 94 Y HN 0.199 nan 8.280 nan 0.000 0.439 95 V N 4.796 124.243 119.914 -0.779 0.000 2.656 95 V HA 0.314 4.434 4.120 -0.000 0.000 0.307 95 V C -0.713 174.970 176.094 -0.685 0.000 1.051 95 V CA -1.110 60.877 62.300 -0.523 0.000 0.893 95 V CB 1.862 33.474 31.823 -0.352 0.000 0.999 95 V HN 0.733 nan 8.190 nan 0.000 0.426 96 D N 2.583 122.796 120.400 -0.311 0.000 2.506 96 D HA 0.012 4.652 4.640 -0.000 0.000 0.234 96 D C 1.272 177.453 176.300 -0.197 0.000 1.143 96 D CA 0.421 54.322 54.000 -0.166 0.000 0.871 96 D CB 1.090 41.860 40.800 -0.050 0.000 1.190 96 D HN 0.664 nan 8.370 nan 0.000 0.459 97 E N 1.483 121.606 120.200 -0.128 0.000 2.097 97 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 97 E C 1.412 177.961 176.600 -0.085 0.000 1.000 97 E CA 1.446 57.782 56.400 -0.107 0.000 0.804 97 E CB -0.144 29.531 29.700 -0.041 0.000 0.740 97 E HN 0.589 nan 8.360 nan 0.000 0.454 98 N N -0.513 118.152 118.700 -0.059 0.000 2.494 98 N HA -0.039 4.701 4.740 -0.000 0.000 0.182 98 N C 1.028 176.502 175.510 -0.059 0.000 1.076 98 N CA 0.715 53.736 53.050 -0.048 0.000 0.908 98 N CB 0.365 38.834 38.487 -0.029 0.000 0.967 98 N HN -0.157 nan 8.380 nan 0.000 0.449 99 S N -0.719 114.933 115.700 -0.081 0.000 2.593 99 S HA 0.217 4.687 4.470 -0.000 0.000 0.236 99 S C 0.176 174.710 174.600 -0.110 0.000 0.991 99 S CA -0.635 57.514 58.200 -0.085 0.000 0.963 99 S CB 0.253 63.404 63.200 -0.083 0.000 0.865 99 S HN 0.252 nan 8.310 nan 0.000 0.488 100 R N 0.836 121.263 120.500 -0.122 0.000 2.560 100 R HA 0.370 4.710 4.340 -0.000 0.000 0.270 100 R C 0.341 176.579 176.300 -0.103 0.000 1.074 100 R CA -0.263 55.755 56.100 -0.137 0.000 1.140 100 R CB 0.443 30.647 30.300 -0.160 0.000 1.073 100 R HN 0.025 nan 8.270 nan 0.000 0.527 101 V N 0.792 120.644 119.914 -0.104 0.000 5.306 101 V HA -0.286 3.834 4.120 -0.000 0.000 0.296 101 V C 0.358 176.412 176.094 -0.067 0.000 0.463 101 V CA 1.552 63.804 62.300 -0.080 0.000 0.715 101 V CB -1.652 30.131 31.823 -0.067 0.000 0.548 101 V HN 0.984 nan 8.190 nan 0.000 1.307 102 K N -0.302 120.054 120.400 -0.073 0.000 2.438 102 K HA 0.491 4.811 4.320 -0.000 0.000 0.206 102 K C 1.446 178.009 176.600 -0.062 0.000 1.081 102 K CA 0.445 56.695 56.287 -0.061 0.000 1.053 102 K CB 1.495 33.959 32.500 -0.061 0.000 0.908 102 K HN 1.004 nan 8.250 nan 0.000 0.556 103 G N 1.237 109.994 108.800 -0.071 0.000 2.179 103 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 103 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 103 G C 1.013 175.859 174.900 -0.088 0.000 0.990 103 G CA 0.282 45.340 45.100 -0.071 0.000 0.646 103 G HN 0.307 nan 8.290 nan 0.000 0.517 104 A N 0.489 123.249 122.820 -0.101 0.000 1.908 104 A HA 0.296 4.616 4.320 -0.000 0.000 0.218 104 A C 2.786 180.286 177.584 -0.141 0.000 1.181 104 A CA 2.500 54.466 52.037 -0.118 0.000 0.627 104 A CB -1.037 17.891 19.000 -0.121 0.000 0.818 104 A HN 1.626 nan 8.150 nan 0.000 0.445 105 G N -0.626 108.086 108.800 -0.147 0.000 2.421 105 G HA2 0.019 3.979 3.960 -0.000 0.000 0.216 105 G HA3 0.019 3.979 3.960 -0.000 0.000 0.216 105 G C 1.548 176.349 174.900 -0.165 0.000 1.171 105 G CA 1.242 46.245 45.100 -0.161 0.000 0.775 105 G HN 0.725 nan 8.290 nan 0.000 0.543 106 G N 0.371 109.092 108.800 -0.132 0.000 2.432 106 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.219 106 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.219 106 G C 1.809 176.615 174.900 -0.156 0.000 1.135 106 G CA 1.044 46.067 45.100 -0.128 0.000 0.767 106 G HN 0.458 nan 8.290 nan 0.000 0.550 107 K N -0.313 120.007 120.400 -0.134 0.000 2.097 107 K HA 0.134 4.454 4.320 -0.000 0.000 0.205 107 K C 2.469 178.975 176.600 -0.158 0.000 1.050 107 K CA 0.455 56.669 56.287 -0.123 0.000 0.938 107 K CB -0.205 32.235 32.500 -0.100 0.000 0.718 107 K HN 0.268 nan 8.250 nan 0.000 0.442 108 L N 0.788 121.889 121.223 -0.203 0.000 2.093 108 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 108 L C 2.240 178.913 176.870 -0.328 0.000 1.085 108 L CA 1.080 55.773 54.840 -0.245 0.000 0.755 108 L CB -0.270 41.647 42.059 -0.237 0.000 0.904 108 L HN 0.172 nan 8.230 nan 0.000 0.435 109 I N -0.848 119.467 120.570 -0.425 0.000 2.353 109 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 109 I C 2.566 178.171 176.117 -0.854 0.000 1.119 109 I CA 0.751 61.625 61.300 -0.710 0.000 1.417 109 I CB -0.160 37.374 38.000 -0.777 0.000 1.078 109 I HN 0.294 nan 8.210 nan 0.000 0.421 110 Q N 1.121 120.620 119.800 -0.502 0.000 2.119 110 Q HA -0.224 4.116 4.340 -0.000 0.000 0.201 110 Q C 2.032 177.900 176.000 -0.220 0.000 0.972 110 Q CA 1.760 57.381 55.803 -0.303 0.000 0.847 110 Q CB -0.526 28.147 28.738 -0.108 0.000 0.903 110 Q HN 0.466 nan 8.270 nan 0.000 0.433 111 F N -0.576 119.158 119.950 -0.362 0.000 2.126 111 F HA -0.197 4.330 4.527 0.000 0.000 0.299 111 F C 1.765 177.292 175.800 -0.455 0.000 1.096 111 F CA 1.475 59.256 58.000 -0.365 0.000 1.255 111 F CB -0.262 38.501 39.000 -0.395 0.000 0.997 111 F HN -0.032 nan 8.300 nan 0.000 0.479 112 V N -0.523 119.082 119.914 -0.517 0.000 2.343 112 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 112 V C 2.200 178.074 176.094 -0.366 0.000 1.051 112 V CA 1.732 63.574 62.300 -0.763 0.000 1.036 112 V CB -1.040 30.236 31.823 -0.912 0.000 0.654 112 V HN 0.339 nan 8.190 nan 0.000 0.451 113 Y N 0.887 120.988 120.300 -0.331 0.000 2.128 113 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 113 Y C 2.585 178.352 175.900 -0.222 0.000 1.154 113 Y CA 1.095 59.070 58.100 -0.208 0.000 1.149 113 Y CB -1.007 37.373 38.460 -0.132 0.000 0.976 113 Y HN 0.373 nan 8.280 nan 0.000 0.505 114 D N -0.184 120.142 120.400 -0.122 0.000 2.117 114 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 114 D C 1.973 178.113 176.300 -0.266 0.000 0.982 114 D CA 1.169 55.050 54.000 -0.198 0.000 0.828 114 D CB -0.070 40.571 40.800 -0.265 0.000 0.967 114 D HN 0.343 nan 8.370 nan 0.000 0.464 115 E N 1.057 120.998 120.200 -0.430 0.000 2.106 115 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 115 E C 2.142 178.610 176.600 -0.219 0.000 0.984 115 E CA 0.636 56.815 56.400 -0.368 0.000 0.806 115 E CB -0.373 29.041 29.700 -0.476 0.000 0.750 115 E HN 0.201 nan 8.360 nan 0.000 0.458 116 A N 2.044 124.763 122.820 -0.168 0.000 1.908 116 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 116 A C 1.844 179.397 177.584 -0.053 0.000 1.181 116 A CA 1.931 53.927 52.037 -0.068 0.000 0.627 116 A CB -0.454 18.543 19.000 -0.004 0.000 0.818 116 A HN 0.082 nan 8.150 nan 0.000 0.445 117 D N -0.173 120.187 120.400 -0.067 0.000 2.097 117 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 117 D C 1.928 178.198 176.300 -0.049 0.000 0.989 117 D CA 1.517 55.486 54.000 -0.052 0.000 0.827 117 D CB -0.314 40.451 40.800 -0.058 0.000 0.966 117 D HN 0.526 nan 8.370 nan 0.000 0.456 118 K N 0.175 120.531 120.400 -0.073 0.000 2.147 118 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 118 K C 2.088 178.665 176.600 -0.039 0.000 1.049 118 K CA 0.505 56.757 56.287 -0.059 0.000 0.936 118 K CB -0.055 32.399 32.500 -0.077 0.000 0.722 118 K HN 0.156 nan 8.250 nan 0.000 0.446 119 L N -0.022 121.173 121.223 -0.047 0.000 2.552 119 L HA 0.055 4.395 4.340 -0.000 0.000 0.227 119 L C 1.041 177.926 176.870 0.026 0.000 1.146 119 L CA 0.352 55.187 54.840 -0.008 0.000 0.858 119 L CB -0.240 41.806 42.059 -0.022 0.000 0.969 119 L HN 0.443 nan 8.230 nan 0.000 0.451 120 G N 0.856 109.664 108.800 0.013 0.000 2.160 120 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 120 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 120 G C 0.449 175.377 174.900 0.047 0.000 1.008 120 G CA 0.539 45.656 45.100 0.027 0.000 0.724 120 G HN 0.415 nan 8.290 nan 0.000 0.514 121 T N -2.573 112.009 114.554 0.047 0.000 3.542 121 T HA 0.642 4.992 4.350 -0.000 0.000 0.276 121 T C -1.001 173.731 174.700 0.052 0.000 1.412 121 T CA -0.527 61.613 62.100 0.066 0.000 1.664 121 T CB 2.213 71.142 68.868 0.100 0.000 0.863 121 T HN 0.084 nan 8.240 nan 0.000 0.661 122 P HA -0.002 nan 4.420 nan 0.000 0.225 122 P C 0.691 178.001 177.300 0.016 0.000 1.148 122 P CA 0.280 63.384 63.100 0.005 0.000 0.779 122 P CB 0.189 31.882 31.700 -0.012 0.000 0.780 123 S N 0.533 116.262 115.700 0.048 0.000 2.503 123 S HA 0.228 4.698 4.470 -0.000 0.000 0.317 123 S C -0.058 174.630 174.600 0.147 0.000 1.162 123 S CA -0.420 57.821 58.200 0.069 0.000 1.124 123 S CB -0.877 62.355 63.200 0.053 0.000 1.207 123 S HN -0.174 nan 8.310 nan 0.000 0.538 124 V N 7.456 127.478 119.914 0.179 0.000 2.513 124 V HA 0.651 4.771 4.120 -0.000 0.000 0.299 124 V C -0.417 175.937 176.094 0.435 0.000 1.035 124 V CA -0.688 61.800 62.300 0.313 0.000 0.889 124 V CB 1.073 33.120 31.823 0.373 0.000 0.988 124 V HN 0.827 nan 8.190 nan 0.000 0.440 125 Y N 2.957 123.421 120.300 0.273 0.000 2.655 125 Y HA 0.906 5.456 4.550 -0.000 0.000 0.336 125 Y C -1.178 174.957 175.900 0.393 0.000 1.154 125 Y CA -1.541 56.665 58.100 0.176 0.000 1.055 125 Y CB 1.464 39.925 38.460 0.002 0.000 1.295 125 Y HN 0.727 nan 8.280 nan 0.000 0.465 126 W N 0.020 121.247 121.300 -0.122 0.000 2.826 126 W HA 0.673 5.333 4.660 -0.000 0.000 0.410 126 W C -2.195 174.334 176.519 0.018 0.000 1.128 126 W CA -1.462 55.730 57.345 -0.255 0.000 1.176 126 W CB 0.680 29.885 29.460 -0.425 0.000 1.475 126 W HN 1.150 nan 8.180 nan 0.000 0.588 127 C N 0.551 119.990 119.300 0.233 0.000 2.891 127 C HA 0.853 5.313 4.460 -0.000 0.000 0.342 127 C C -0.438 174.751 174.990 0.333 0.000 1.126 127 C CA -0.023 59.104 59.018 0.182 0.000 1.322 127 C CB 1.149 29.024 27.740 0.226 0.000 1.763 127 C HN 0.993 nan 8.230 nan 0.000 0.491 128 T N 0.495 115.242 114.554 0.322 0.000 2.940 128 T HA 0.535 4.885 4.350 -0.000 0.000 0.288 128 T C -0.666 174.201 174.700 0.278 0.000 1.045 128 T CA 0.069 62.420 62.100 0.418 0.000 1.018 128 T CB 1.513 70.725 68.868 0.574 0.000 1.151 128 T HN 0.903 nan 8.240 nan 0.000 0.529 129 D N 0.603 121.165 120.400 0.271 0.000 2.345 129 D HA 0.159 4.799 4.640 -0.000 0.000 0.247 129 D C 1.460 177.799 176.300 0.065 0.000 1.108 129 D CA 0.069 54.167 54.000 0.163 0.000 0.894 129 D CB 0.914 41.807 40.800 0.155 0.000 1.203 129 D HN 0.655 nan 8.370 nan 0.000 0.430 130 E N 0.535 120.751 120.200 0.028 0.000 2.333 130 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 130 E C 1.049 177.560 176.600 -0.149 0.000 1.007 130 E CA 0.888 57.272 56.400 -0.026 0.000 0.845 130 E CB -0.104 29.602 29.700 0.010 0.000 0.766 130 E HN 0.328 nan 8.360 nan 0.000 0.507 131 S N 0.335 115.962 115.700 -0.122 0.000 2.524 131 S HA -0.019 4.451 4.470 -0.000 0.000 0.216 131 S C 0.995 175.432 174.600 -0.271 0.000 0.987 131 S CA -0.286 57.822 58.200 -0.153 0.000 0.909 131 S CB -0.115 63.080 63.200 -0.009 0.000 0.781 131 S HN 0.098 nan 8.310 nan 0.000 0.521 132 N N 1.927 120.508 118.700 -0.199 0.000 2.739 132 N HA 0.131 4.871 4.740 -0.000 0.000 0.266 132 N C 0.027 175.418 175.510 -0.198 0.000 1.168 132 N CA 0.089 53.089 53.050 -0.085 0.000 1.055 132 N CB -0.156 38.382 38.487 0.084 0.000 1.393 132 N HN 0.451 nan 8.380 nan 0.000 0.514 133 H N 0.732 119.823 119.070 0.035 0.000 2.470 133 H HA 0.097 4.653 4.556 0.000 0.000 0.289 133 H C 1.936 177.245 175.328 -0.032 0.000 1.033 133 H CA 0.723 56.778 56.048 0.010 0.000 1.331 133 H CB 0.514 30.285 29.762 0.014 0.000 1.414 133 H HN 0.379 nan 8.280 nan 0.000 0.545 134 R N 0.735 121.258 120.500 0.039 0.000 2.073 134 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 134 R C 2.241 178.449 176.300 -0.154 0.000 1.134 134 R CA 1.180 57.255 56.100 -0.040 0.000 0.952 134 R CB -0.200 30.072 30.300 -0.047 0.000 0.850 134 R HN 0.359 nan 8.270 nan 0.000 0.433 135 A N 0.767 123.451 122.820 -0.227 0.000 1.898 135 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 135 A C 1.987 179.123 177.584 -0.747 0.000 1.181 135 A CA 1.191 52.908 52.037 -0.534 0.000 0.620 135 A CB -0.420 18.298 19.000 -0.470 0.000 0.819 135 A HN 0.458 nan 8.150 nan 0.000 0.442 136 Q N -0.966 118.632 119.800 -0.336 0.000 2.364 136 Q HA -0.095 4.245 4.340 -0.000 0.000 0.209 136 Q C 1.625 177.615 176.000 -0.017 0.000 0.977 136 Q CA 0.652 56.406 55.803 -0.081 0.000 0.885 136 Q CB -0.232 28.547 28.738 0.067 0.000 0.941 136 Q HN 0.458 nan 8.270 nan 0.000 0.464 137 L N 0.176 121.361 121.223 -0.063 0.000 2.275 137 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 137 L C 1.812 178.673 176.870 -0.015 0.000 1.119 137 L CA 1.305 56.136 54.840 -0.015 0.000 0.790 137 L CB -0.464 41.577 42.059 -0.029 0.000 0.919 137 L HN 0.273 nan 8.230 nan 0.000 0.443 138 L N -2.411 118.763 121.223 -0.081 0.000 2.269 138 L HA -0.016 4.324 4.340 -0.000 0.000 0.200 138 L C 2.259 179.238 176.870 0.182 0.000 1.069 138 L CA 1.183 56.015 54.840 -0.013 0.000 0.804 138 L CB -0.789 41.205 42.059 -0.110 0.000 0.987 138 L HN 0.219 nan 8.230 nan 0.000 0.468 139 Y N -1.304 119.094 120.300 0.162 0.000 2.241 139 Y HA -0.240 4.310 4.550 0.000 0.000 0.286 139 Y C 2.604 178.669 175.900 0.275 0.000 1.166 139 Y CA 0.757 59.054 58.100 0.329 0.000 1.203 139 Y CB -0.184 38.544 38.460 0.447 0.000 0.977 139 Y HN 0.111 nan 8.280 nan 0.000 0.529 140 V N 0.270 120.383 119.914 0.331 0.000 2.970 140 V HA -0.208 3.912 4.120 -0.000 0.000 0.260 140 V C 1.497 177.713 176.094 0.204 0.000 1.100 140 V CA 1.649 64.090 62.300 0.235 0.000 1.122 140 V CB -0.217 31.706 31.823 0.167 0.000 0.721 140 V HN 0.398 nan 8.190 nan 0.000 0.483 141 K N -0.321 120.199 120.400 0.201 0.000 2.276 141 K HA 0.076 4.396 4.320 -0.000 0.000 0.198 141 K C 1.577 178.295 176.600 0.198 0.000 1.052 141 K CA 1.252 57.635 56.287 0.160 0.000 0.984 141 K CB 0.155 32.721 32.500 0.111 0.000 0.836 141 K HN 0.493 nan 8.250 nan 0.000 0.490 142 V N -2.513 117.563 119.914 0.270 0.000 3.647 142 V HA 0.378 4.498 4.120 -0.000 0.000 0.279 142 V C 0.575 176.962 176.094 0.489 0.000 1.314 142 V CA 0.199 62.700 62.300 0.334 0.000 1.125 142 V CB 0.110 32.083 31.823 0.250 0.000 0.907 142 V HN 0.223 nan 8.190 nan 0.000 0.434 143 G N -0.037 109.029 108.800 0.442 0.000 2.650 143 G HA2 0.606 4.566 3.960 -0.000 0.000 0.310 143 G HA3 0.606 4.566 3.960 -0.000 0.000 0.310 143 G C -1.761 173.319 174.900 0.301 0.000 1.270 143 G CA -0.268 45.067 45.100 0.392 0.000 0.810 143 G HN 0.742 nan 8.290 nan 0.000 0.493 144 Y N -0.727 119.587 120.300 0.023 0.000 2.544 144 Y HA 0.770 5.319 4.550 -0.000 0.000 0.342 144 Y C -0.352 175.508 175.900 -0.067 0.000 1.062 144 Y CA -1.427 56.675 58.100 0.003 0.000 1.023 144 Y CB 1.793 40.255 38.460 0.003 0.000 1.308 144 Y HN 0.574 nan 8.280 nan 0.000 0.457 145 K N 3.193 123.585 120.400 -0.014 0.000 2.383 145 K HA 0.632 4.952 4.320 -0.000 0.000 0.286 145 K C -0.376 176.175 176.600 -0.081 0.000 1.051 145 K CA -0.007 56.219 56.287 -0.102 0.000 0.974 145 K CB 0.383 32.896 32.500 0.022 0.000 0.968 145 K HN 0.930 nan 8.250 nan 0.000 0.475 146 A N 5.664 128.339 122.820 -0.241 0.000 2.354 146 A HA 0.292 4.612 4.320 -0.000 0.000 0.269 146 A C -1.874 175.695 177.584 -0.025 0.000 1.109 146 A CA -1.398 50.571 52.037 -0.114 0.000 0.800 146 A CB 0.129 18.998 19.000 -0.218 0.000 1.045 146 A HN 0.756 nan 8.150 nan 0.000 0.489 147 P HA 0.139 nan 4.420 nan 0.000 0.228 147 P C -0.595 176.713 177.300 0.013 0.000 1.748 147 P CA 0.435 63.553 63.100 0.030 0.000 0.909 147 P CB -0.334 31.395 31.700 0.049 0.000 1.882 148 K N 0.731 121.126 120.400 -0.009 0.000 2.350 148 K HA 0.599 4.919 4.320 -0.000 0.000 0.241 148 K C -0.222 176.377 176.600 -0.002 0.000 0.994 148 K CA -1.162 55.120 56.287 -0.008 0.000 0.839 148 K CB 1.993 34.468 32.500 -0.042 0.000 1.244 148 K HN -0.008 nan 8.250 nan 0.000 0.443 149 I N 2.337 122.918 120.570 0.019 0.000 2.474 149 I HA 0.283 4.453 4.170 -0.000 0.000 0.294 149 I C -0.697 175.408 176.117 -0.020 0.000 1.005 149 I CA -0.952 60.338 61.300 -0.016 0.000 1.113 149 I CB 1.442 39.455 38.000 0.022 0.000 1.289 149 I HN 0.432 nan 8.210 nan 0.000 0.436 150 L N 7.370 128.530 121.223 -0.105 0.000 2.282 150 L HA 0.442 4.782 4.340 -0.000 0.000 0.288 150 L C -1.288 175.466 176.870 -0.193 0.000 1.033 150 L CA -0.127 54.677 54.840 -0.061 0.000 0.807 150 L CB 0.734 42.782 42.059 -0.018 0.000 1.209 150 L HN 0.294 nan 8.230 nan 0.000 0.423 151 Y N 4.182 124.493 120.300 0.018 0.000 2.377 151 Y HA 0.556 5.106 4.550 -0.000 0.000 0.339 151 Y C -0.028 175.888 175.900 0.027 0.000 1.011 151 Y CA -0.490 57.624 58.100 0.023 0.000 1.093 151 Y CB 1.749 40.219 38.460 0.017 0.000 1.201 151 Y HN 0.459 nan 8.280 nan 0.000 0.455 152 K N 2.301 122.808 120.400 0.178 0.000 2.328 152 K HA 0.435 4.755 4.320 -0.000 0.000 0.246 152 K C -0.643 176.053 176.600 0.160 0.000 0.955 152 K CA -1.259 55.111 56.287 0.139 0.000 0.817 152 K CB 2.262 34.830 32.500 0.114 0.000 1.208 152 K HN 0.582 nan 8.250 nan 0.000 0.432 153 R N 2.304 122.889 120.500 0.141 0.000 2.570 153 R HA 0.009 4.349 4.340 -0.000 0.000 0.277 153 R C -0.595 175.854 176.300 0.248 0.000 1.039 153 R CA 0.143 56.336 56.100 0.155 0.000 1.065 153 R CB 0.463 30.804 30.300 0.069 0.000 0.964 153 R HN 0.455 nan 8.270 nan 0.000 0.428 154 K N 2.383 122.899 120.400 0.193 0.000 2.491 154 K HA -0.034 4.285 4.320 -0.000 0.000 0.279 154 K C 0.786 177.477 176.600 0.152 0.000 1.026 154 K CA 1.319 57.695 56.287 0.149 0.000 1.070 154 K CB 0.386 32.946 32.500 0.101 0.000 0.887 154 K HN 0.960 nan 8.250 nan 0.000 0.481 155 G N 2.047 110.857 108.800 0.016 0.000 2.175 155 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 155 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 155 G C -0.600 173.987 174.900 -0.522 0.000 0.982 155 G CA -0.168 44.794 45.100 -0.230 0.000 0.641 155 G HN 0.557 nan 8.290 nan 0.000 0.527 156 Y N 0.000 120.315 120.300 0.025 0.000 2.660 156 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 156 Y CA 0.000 58.115 58.100 0.026 0.000 1.940 156 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 156 Y HN 0.000 nan 8.280 nan 0.000 0.758