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 1h2i_1_A DATA FIRST_RESID 24 DATA SEQUENCE LCFGQCQYTA EEYQAIQKAL RQRLGPEYIS SRMAGGGQKV CYIEGHRVIN DATA SEQUENCE LANEMFGYNG WAHSITQQNV DFVDLNNGKF YVGVCAFVRV QLKDGSYHED DATA SEQUENCE VGYGVSEGLK SKALSLEKAR KEAVTDGLKR ALRSFGNALG NCILDKDYLR DATA SEQUENCE SLNKLPRQLP LEVDLTKAKR QDLEPSVEEA RYNSCR 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.849 176.870 -0.036 0.000 1.165 24 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 24 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 25 C N -1.772 117.518 119.300 -0.017 0.000 2.705 25 C HA 0.465 4.925 4.460 0.000 0.000 0.311 25 C C 1.166 176.162 174.990 0.010 0.000 1.576 25 C CA -0.900 58.128 59.018 0.016 0.000 2.161 25 C CB -0.311 27.452 27.740 0.039 0.000 2.032 25 C HN 0.392 nan 8.230 nan 0.000 0.616 26 F N 1.369 121.287 119.950 -0.054 0.000 2.578 26 F HA 0.446 4.973 4.527 0.000 0.000 0.376 26 F C 1.440 177.213 175.800 -0.046 0.000 1.085 26 F CA 1.969 59.933 58.000 -0.060 0.000 1.260 26 F CB 0.152 39.115 39.000 -0.061 0.000 1.095 26 F HN 1.233 nan 8.300 nan 0.000 0.573 27 G N 4.053 112.462 108.800 -0.652 0.000 2.213 27 G HA2 -0.298 3.662 3.960 0.000 0.000 0.236 27 G HA3 -0.298 3.662 3.960 0.000 0.000 0.236 27 G C 0.620 175.400 174.900 -0.199 0.000 0.991 27 G CA 0.379 45.283 45.100 -0.327 0.000 0.629 27 G HN 0.629 nan 8.290 nan 0.000 0.517 28 Q N -0.615 119.071 119.800 -0.189 0.000 2.149 28 Q HA 0.370 4.710 4.340 0.000 0.000 0.221 28 Q C 0.851 176.763 176.000 -0.147 0.000 0.807 28 Q CA -0.167 55.561 55.803 -0.126 0.000 1.000 28 Q CB 1.051 29.744 28.738 -0.074 0.000 1.157 28 Q HN 0.523 nan 8.270 nan 0.000 0.487 29 C N 1.215 120.379 119.300 -0.225 0.000 2.563 29 C HA 0.326 4.786 4.460 0.000 0.000 0.358 29 C C 0.277 175.132 174.990 -0.225 0.000 1.336 29 C CA -0.187 58.691 59.018 -0.234 0.000 2.454 29 C CB 0.777 28.314 27.740 -0.339 0.000 2.448 29 C HN 0.403 nan 8.230 nan 0.000 0.670 30 Q N 0.033 119.717 119.800 -0.193 0.000 2.305 30 Q HA 0.375 4.715 4.340 0.000 0.000 0.271 30 Q C -1.797 174.136 176.000 -0.112 0.000 1.046 30 Q CA -0.429 55.305 55.803 -0.114 0.000 0.798 30 Q CB 1.163 29.872 28.738 -0.048 0.000 1.286 30 Q HN 0.747 nan 8.270 nan 0.000 0.435 31 Y N 1.492 121.802 120.300 0.016 0.000 2.511 31 Y HA 0.031 4.581 4.550 0.000 0.000 0.332 31 Y C 1.210 177.145 175.900 0.059 0.000 1.177 31 Y CA 0.553 58.689 58.100 0.059 0.000 1.422 31 Y CB 0.922 39.462 38.460 0.133 0.000 1.271 31 Y HN 0.545 nan 8.280 nan 0.000 0.550 32 T N -0.524 114.163 114.554 0.221 0.000 2.860 32 T HA 0.312 4.662 4.350 0.000 0.000 0.299 32 T C 1.290 176.109 174.700 0.197 0.000 1.045 32 T CA -0.376 61.813 62.100 0.148 0.000 1.071 32 T CB 1.350 70.282 68.868 0.107 0.000 0.985 32 T HN 0.793 nan 8.240 nan 0.000 0.537 33 A N 0.648 123.553 122.820 0.142 0.000 1.917 33 A HA -0.131 4.189 4.320 0.000 0.000 0.219 33 A C 2.329 180.024 177.584 0.186 0.000 1.182 33 A CA 1.956 54.095 52.037 0.170 0.000 0.633 33 A CB -1.095 17.967 19.000 0.104 0.000 0.819 33 A HN 1.030 nan 8.150 nan 0.000 0.448 34 E N -0.727 119.546 120.200 0.122 0.000 2.051 34 E HA -0.231 4.119 4.350 0.000 0.000 0.192 34 E C 2.103 178.746 176.600 0.072 0.000 0.991 34 E CA 1.323 57.773 56.400 0.082 0.000 0.799 34 E CB -0.132 29.604 29.700 0.060 0.000 0.748 34 E HN 0.777 nan 8.360 nan 0.000 0.449 35 E N -0.533 119.738 120.200 0.118 0.000 2.072 35 E HA -0.222 4.128 4.350 0.000 0.000 0.191 35 E C 2.031 178.640 176.600 0.016 0.000 0.985 35 E CA 1.031 57.498 56.400 0.111 0.000 0.801 35 E CB -0.254 29.594 29.700 0.246 0.000 0.750 35 E HN 0.315 nan 8.360 nan 0.000 0.452 36 Y N 1.599 121.903 120.300 0.006 0.000 2.081 36 Y HA -0.316 4.234 4.550 0.000 0.000 0.280 36 Y C 2.350 178.198 175.900 -0.087 0.000 1.163 36 Y CA 2.451 60.484 58.100 -0.110 0.000 1.135 36 Y CB -0.615 37.829 38.460 -0.026 0.000 0.970 36 Y HN 0.059 nan 8.280 nan 0.000 0.498 37 Q N 0.185 119.759 119.800 -0.377 0.000 2.061 37 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 37 Q C 2.393 178.201 176.000 -0.320 0.000 0.984 37 Q CA 1.793 57.365 55.803 -0.386 0.000 0.846 37 Q CB -0.446 28.267 28.738 -0.041 0.000 0.902 37 Q HN 0.651 nan 8.270 nan 0.000 0.421 38 A N 0.769 123.470 122.820 -0.199 0.000 1.908 38 A HA -0.188 4.132 4.320 0.000 0.000 0.218 38 A C 1.991 179.446 177.584 -0.217 0.000 1.181 38 A CA 1.462 53.404 52.037 -0.159 0.000 0.627 38 A CB -0.667 18.276 19.000 -0.096 0.000 0.818 38 A HN 0.473 nan 8.150 nan 0.000 0.445 39 I N -1.152 119.251 120.570 -0.280 0.000 2.202 39 I HA -0.241 3.929 4.170 0.000 0.000 0.242 39 I C 2.799 178.728 176.117 -0.313 0.000 1.091 39 I CA 1.146 62.264 61.300 -0.303 0.000 1.368 39 I CB -0.397 37.412 38.000 -0.320 0.000 1.058 39 I HN 0.318 nan 8.210 nan 0.000 0.410 40 Q N 1.324 120.855 119.800 -0.449 0.000 2.096 40 Q HA -0.266 4.074 4.340 0.000 0.000 0.208 40 Q C 2.175 178.043 176.000 -0.221 0.000 0.993 40 Q CA 1.941 57.528 55.803 -0.361 0.000 0.862 40 Q CB -0.213 28.213 28.738 -0.519 0.000 0.915 40 Q HN 0.502 nan 8.270 nan 0.000 0.416 41 K N -0.357 119.913 120.400 -0.216 0.000 2.001 41 K HA -0.078 4.242 4.320 0.000 0.000 0.208 41 K C 2.104 178.623 176.600 -0.134 0.000 1.048 41 K CA 1.188 57.388 56.287 -0.144 0.000 0.932 41 K CB -0.275 32.152 32.500 -0.122 0.000 0.715 41 K HN 0.179 nan 8.250 nan 0.000 0.437 42 A N 1.590 124.316 122.820 -0.157 0.000 1.917 42 A HA -0.176 4.144 4.320 0.000 0.000 0.219 42 A C 2.126 179.613 177.584 -0.162 0.000 1.182 42 A CA 1.443 53.387 52.037 -0.155 0.000 0.633 42 A CB -0.831 18.059 19.000 -0.183 0.000 0.819 42 A HN 0.202 nan 8.150 nan 0.000 0.448 43 L N -1.126 119.995 121.223 -0.170 0.000 2.187 43 L HA -0.200 4.140 4.340 0.000 0.000 0.213 43 L C 2.762 179.563 176.870 -0.115 0.000 1.100 43 L CA 1.191 55.947 54.840 -0.142 0.000 0.765 43 L CB -0.455 41.550 42.059 -0.089 0.000 0.904 43 L HN 0.393 nan 8.230 nan 0.000 0.437 44 R N -0.119 120.319 120.500 -0.104 0.000 2.148 44 R HA -0.071 4.269 4.340 0.000 0.000 0.227 44 R C 0.632 176.876 176.300 -0.093 0.000 1.103 44 R CA 0.358 56.405 56.100 -0.087 0.000 0.983 44 R CB -0.216 30.042 30.300 -0.071 0.000 0.874 44 R HN 0.505 nan 8.270 nan 0.000 0.451 45 Q N 1.336 121.076 119.800 -0.099 0.000 2.333 45 Q HA -0.002 4.338 4.340 0.000 0.000 0.299 45 Q C -0.139 175.792 176.000 -0.116 0.000 1.067 45 Q CA 0.524 56.273 55.803 -0.089 0.000 0.943 45 Q CB 0.496 29.182 28.738 -0.087 0.000 1.233 45 Q HN 0.082 nan 8.270 nan 0.000 0.401 46 R N 1.731 122.183 120.500 -0.080 0.000 2.532 46 R HA 0.466 4.806 4.340 0.000 0.000 0.272 46 R C -0.149 176.123 176.300 -0.048 0.000 1.032 46 R CA -0.626 55.402 56.100 -0.120 0.000 1.089 46 R CB 0.491 30.790 30.300 -0.001 0.000 1.098 46 R HN 0.539 nan 8.270 nan 0.000 0.526 47 L N -0.560 120.630 121.223 -0.055 0.000 2.343 47 L HA 0.565 4.905 4.340 0.000 0.000 0.275 47 L C 0.874 177.897 176.870 0.255 0.000 1.056 47 L CA -1.009 53.844 54.840 0.022 0.000 0.804 47 L CB 0.774 42.660 42.059 -0.288 0.000 1.203 47 L HN 0.588 nan 8.230 nan 0.000 0.440 48 G N 1.022 109.997 108.800 0.292 0.000 2.684 48 G HA2 0.257 4.217 3.960 0.000 0.000 0.255 48 G HA3 0.257 4.217 3.960 0.000 0.000 0.255 48 G C -1.805 173.210 174.900 0.192 0.000 1.219 48 G CA -0.905 44.323 45.100 0.213 0.000 0.901 48 G HN 0.595 nan 8.290 nan 0.000 0.548 49 P HA -0.070 nan 4.420 nan 0.000 0.221 49 P C 1.585 178.877 177.300 -0.013 0.000 1.145 49 P CA 1.082 64.191 63.100 0.015 0.000 0.795 49 P CB 0.188 31.874 31.700 -0.023 0.000 0.775 50 E N -1.498 118.668 120.200 -0.057 0.000 2.515 50 E HA -0.165 4.185 4.350 0.000 0.000 0.201 50 E C 0.927 177.339 176.600 -0.313 0.000 1.071 50 E CA 1.106 57.391 56.400 -0.192 0.000 0.880 50 E CB -0.911 28.630 29.700 -0.266 0.000 0.828 50 E HN 0.423 nan 8.360 nan 0.000 0.540 51 Y N 0.540 120.817 120.300 -0.039 0.000 2.558 51 Y HA 0.170 4.720 4.550 0.000 0.000 0.273 51 Y C 1.150 176.991 175.900 -0.098 0.000 1.100 51 Y CA -0.430 57.633 58.100 -0.063 0.000 1.276 51 Y CB 0.584 39.018 38.460 -0.044 0.000 1.196 51 Y HN -0.086 nan 8.280 nan 0.000 0.527 52 I N 1.492 122.105 120.570 0.072 0.000 2.441 52 I HA 0.177 4.347 4.170 0.000 0.000 0.287 52 I C 0.437 176.465 176.117 -0.149 0.000 1.049 52 I CA -0.296 60.983 61.300 -0.035 0.000 1.381 52 I CB 0.332 38.343 38.000 0.018 0.000 1.409 52 I HN 0.024 nan 8.210 nan 0.000 0.523 53 S N 4.146 119.644 115.700 -0.336 0.000 2.709 53 S HA 0.917 5.387 4.470 0.000 0.000 0.302 53 S C -0.372 173.964 174.600 -0.439 0.000 1.127 53 S CA -0.692 57.266 58.200 -0.403 0.000 0.905 53 S CB 2.279 65.184 63.200 -0.493 0.000 1.151 53 S HN 0.715 nan 8.310 nan 0.000 0.510 54 S N -0.346 115.257 115.700 -0.163 0.000 2.570 54 S HA 0.874 5.344 4.470 0.000 0.000 0.270 54 S C -0.962 173.791 174.600 0.255 0.000 1.149 54 S CA -1.224 57.035 58.200 0.100 0.000 0.837 54 S CB 1.676 64.907 63.200 0.053 0.000 1.124 54 S HN 1.227 nan 8.310 nan 0.000 0.465 55 R N -0.124 120.539 120.500 0.273 0.000 2.817 55 R HA 0.701 5.041 4.340 0.000 0.000 0.268 55 R C -1.244 175.120 176.300 0.106 0.000 1.027 55 R CA -1.121 55.086 56.100 0.179 0.000 0.928 55 R CB 0.837 31.228 30.300 0.152 0.000 1.228 55 R HN 0.480 nan 8.270 nan 0.000 0.469 56 M N 1.907 121.550 119.600 0.072 0.000 2.084 56 M HA 0.384 4.864 4.480 0.000 0.000 0.351 56 M C -0.148 176.177 176.300 0.042 0.000 1.240 56 M CA -0.716 54.615 55.300 0.052 0.000 1.083 56 M CB 1.012 33.638 32.600 0.042 0.000 1.593 56 M HN 0.892 nan 8.290 nan 0.000 0.463 57 A N 3.024 125.868 122.820 0.040 0.000 2.313 57 A HA 0.571 4.891 4.320 0.000 0.000 0.261 57 A C 1.361 178.963 177.584 0.031 0.000 1.090 57 A CA 0.162 52.219 52.037 0.033 0.000 0.807 57 A CB -0.128 18.891 19.000 0.032 0.000 1.055 57 A HN 0.984 nan 8.150 nan 0.000 0.492 58 G N 0.372 109.190 108.800 0.030 0.000 2.442 58 G HA2 -0.038 3.922 3.960 0.000 0.000 0.219 58 G HA3 -0.038 3.922 3.960 0.000 0.000 0.219 58 G C 1.180 176.095 174.900 0.025 0.000 1.141 58 G CA 1.115 46.233 45.100 0.030 0.000 0.763 58 G HN 1.335 nan 8.290 nan 0.000 0.554 59 G N 0.062 108.875 108.800 0.022 0.000 3.094 59 G HA2 0.372 4.332 3.960 0.000 0.000 0.208 59 G HA3 0.372 4.332 3.960 0.000 0.000 0.208 59 G C 1.209 176.120 174.900 0.019 0.000 1.189 59 G CA 0.452 45.563 45.100 0.018 0.000 0.856 59 G HN 1.343 nan 8.290 nan 0.000 0.510 60 G N -0.178 108.635 108.800 0.022 0.000 2.305 60 G HA2 -0.234 3.726 3.960 0.000 0.000 0.287 60 G HA3 -0.234 3.726 3.960 0.000 0.000 0.287 60 G C 0.129 175.042 174.900 0.022 0.000 1.036 60 G CA 0.562 45.675 45.100 0.021 0.000 0.887 60 G HN 1.058 nan 8.290 nan 0.000 0.505 61 Q N -1.109 118.707 119.800 0.025 0.000 2.356 61 Q HA 0.662 5.002 4.340 0.000 0.000 0.270 61 Q C -0.095 175.927 176.000 0.036 0.000 1.058 61 Q CA -1.238 54.580 55.803 0.026 0.000 0.802 61 Q CB 2.111 30.863 28.738 0.023 0.000 1.303 61 Q HN 0.176 nan 8.270 nan 0.000 0.444 62 K N 1.620 122.041 120.400 0.036 0.000 2.489 62 K HA 0.196 4.516 4.320 0.000 0.000 0.278 62 K C -1.145 175.492 176.600 0.062 0.000 1.000 62 K CA -0.021 56.295 56.287 0.048 0.000 1.012 62 K CB 0.620 33.141 32.500 0.036 0.000 0.903 62 K HN 0.539 nan 8.250 nan 0.000 0.485 63 V N 5.064 125.034 119.914 0.093 0.000 2.525 63 V HA 0.190 4.310 4.120 0.000 0.000 0.299 63 V C -0.383 175.828 176.094 0.195 0.000 1.034 63 V CA -0.996 61.376 62.300 0.121 0.000 0.863 63 V CB 1.476 33.364 31.823 0.109 0.000 0.999 63 V HN 0.909 nan 8.190 nan 0.000 0.423 64 C N 5.446 124.843 119.300 0.161 0.000 2.405 64 C HA 0.880 5.340 4.460 0.000 0.000 0.365 64 C C -0.227 174.909 174.990 0.243 0.000 1.233 64 C CA -0.522 58.583 59.018 0.145 0.000 2.230 64 C CB 0.034 27.822 27.740 0.080 0.000 2.443 64 C HN 0.951 nan 8.230 nan 0.000 0.556 65 Y N -0.490 119.839 120.300 0.048 0.000 2.713 65 Y HA 0.777 5.327 4.550 0.000 0.000 0.335 65 Y C -1.465 174.459 175.900 0.040 0.000 1.222 65 Y CA -1.536 56.587 58.100 0.039 0.000 1.061 65 Y CB 0.443 38.921 38.460 0.031 0.000 1.314 65 Y HN 0.478 nan 8.280 nan 0.000 0.453 66 I N 2.037 122.670 120.570 0.105 0.000 2.433 66 I HA 0.334 4.504 4.170 0.000 0.000 0.292 66 I C -0.572 175.620 176.117 0.125 0.000 1.001 66 I CA -0.896 60.407 61.300 0.004 0.000 1.119 66 I CB 1.877 39.886 38.000 0.015 0.000 1.289 66 I HN 0.603 nan 8.210 nan 0.000 0.438 67 E N 3.441 123.649 120.200 0.013 0.000 2.392 67 E HA 0.080 4.430 4.350 0.000 0.000 0.264 67 E C 1.101 177.678 176.600 -0.038 0.000 1.024 67 E CA 0.088 56.529 56.400 0.068 0.000 0.903 67 E CB 1.143 30.836 29.700 -0.012 0.000 0.963 67 E HN 0.864 nan 8.360 nan 0.000 0.432 68 G N 3.106 111.947 108.800 0.068 0.000 2.513 68 G HA2 -0.355 3.605 3.960 0.000 0.000 0.219 68 G HA3 -0.355 3.605 3.960 0.000 0.000 0.219 68 G C 1.277 176.211 174.900 0.056 0.000 1.160 68 G CA 1.403 46.542 45.100 0.065 0.000 0.767 68 G HN 0.844 nan 8.290 nan 0.000 0.571 69 H N 0.287 119.412 119.070 0.092 0.000 2.456 69 H HA 0.073 4.629 4.556 0.000 0.000 0.296 69 H C 2.332 177.716 175.328 0.093 0.000 1.079 69 H CA 1.132 57.234 56.048 0.090 0.000 1.322 69 H CB -0.284 29.524 29.762 0.077 0.000 1.388 69 H HN 0.290 nan 8.280 nan 0.000 0.538 70 R N 0.688 120.949 120.500 -0.397 0.000 2.073 70 R HA -0.013 4.327 4.340 0.000 0.000 0.229 70 R C 2.665 178.959 176.300 -0.010 0.000 1.120 70 R CA 1.113 57.130 56.100 -0.138 0.000 0.967 70 R CB -0.322 29.916 30.300 -0.103 0.000 0.862 70 R HN 0.228 nan 8.270 nan 0.000 0.436 71 V N 1.745 121.631 119.914 -0.047 0.000 2.343 71 V HA -0.217 3.903 4.120 0.000 0.000 0.247 71 V C 2.398 178.443 176.094 -0.082 0.000 1.051 71 V CA 1.551 63.808 62.300 -0.072 0.000 1.036 71 V CB -0.426 31.358 31.823 -0.065 0.000 0.654 71 V HN 0.223 nan 8.190 nan 0.000 0.451 72 I N 0.490 121.066 120.570 0.010 0.000 2.163 72 I HA -0.246 3.924 4.170 0.000 0.000 0.243 72 I C 2.379 178.569 176.117 0.122 0.000 1.085 72 I CA 1.551 62.915 61.300 0.106 0.000 1.347 72 I CB -0.457 37.684 38.000 0.235 0.000 1.044 72 I HN 0.360 nan 8.210 nan 0.000 0.408 73 N N 0.678 119.448 118.700 0.116 0.000 2.188 73 N HA -0.084 4.656 4.740 0.000 0.000 0.184 73 N C 1.948 177.488 175.510 0.051 0.000 1.018 73 N CA 1.077 54.200 53.050 0.122 0.000 0.858 73 N CB -0.318 38.251 38.487 0.137 0.000 0.989 73 N HN 0.303 nan 8.380 nan 0.000 0.426 74 L N 0.661 121.876 121.223 -0.013 0.000 2.012 74 L HA -0.167 4.173 4.340 0.000 0.000 0.210 74 L C 2.360 179.109 176.870 -0.202 0.000 1.073 74 L CA 1.334 56.107 54.840 -0.111 0.000 0.748 74 L CB -0.464 41.484 42.059 -0.186 0.000 0.891 74 L HN 0.125 nan 8.230 nan 0.000 0.431 75 A N -0.087 122.570 122.820 -0.273 0.000 1.902 75 A HA -0.207 4.113 4.320 0.000 0.000 0.217 75 A C 2.048 179.533 177.584 -0.165 0.000 1.181 75 A CA 1.832 53.590 52.037 -0.466 0.000 0.623 75 A CB -0.558 17.683 19.000 -1.265 0.000 0.818 75 A HN 0.439 nan 8.150 nan 0.000 0.443 76 N N -0.053 118.732 118.700 0.142 0.000 2.166 76 N HA -0.114 4.626 4.740 0.000 0.000 0.186 76 N C 1.513 177.153 175.510 0.217 0.000 1.019 76 N CA 1.317 54.614 53.050 0.411 0.000 0.856 76 N CB -0.243 38.497 38.487 0.421 0.000 0.993 76 N HN 0.466 nan 8.380 nan 0.000 0.426 77 E N 0.263 120.508 120.200 0.074 0.000 2.158 77 E HA -0.051 4.299 4.350 0.000 0.000 0.191 77 E C 1.829 178.373 176.600 -0.094 0.000 0.982 77 E CA 0.326 56.737 56.400 0.019 0.000 0.823 77 E CB -0.149 29.555 29.700 0.007 0.000 0.766 77 E HN 0.269 nan 8.360 nan 0.000 0.468 78 M N -0.510 118.931 119.600 -0.266 0.000 2.156 78 M HA -0.041 4.439 4.480 0.000 0.000 0.264 78 M C 1.061 177.027 176.300 -0.557 0.000 1.067 78 M CA 1.528 56.494 55.300 -0.556 0.000 1.131 78 M CB -0.020 31.987 32.600 -0.988 0.000 1.368 78 M HN -0.009 nan 8.290 nan 0.000 0.416 79 F N -0.234 119.721 119.950 0.007 0.000 2.706 79 F HA 0.578 5.105 4.527 0.000 0.000 0.308 79 F C 1.132 177.032 175.800 0.167 0.000 1.095 79 F CA 0.104 58.166 58.000 0.103 0.000 1.244 79 F CB -0.307 38.779 39.000 0.144 0.000 1.063 79 F HN 0.227 nan 8.300 nan 0.000 0.582 80 G N 0.438 109.433 108.800 0.324 0.000 2.692 80 G HA2 -0.281 3.679 3.960 0.000 0.000 0.686 80 G HA3 -0.281 3.679 3.960 0.000 0.000 0.686 80 G C 0.195 175.274 174.900 0.298 0.000 1.243 80 G CA -0.388 44.852 45.100 0.233 0.000 0.782 80 G HN 0.401 nan 8.290 nan 0.000 0.625 81 Y N -0.397 120.047 120.300 0.240 0.000 2.384 81 Y HA -0.093 4.457 4.550 0.000 0.000 0.289 81 Y C 1.791 177.735 175.900 0.073 0.000 1.152 81 Y CA 1.880 60.087 58.100 0.177 0.000 1.258 81 Y CB -0.242 38.280 38.460 0.103 0.000 0.979 81 Y HN 0.689 nan 8.280 nan 0.000 0.549 82 N N -0.578 117.794 118.700 -0.546 0.000 2.234 82 N HA 0.274 5.014 4.740 0.000 0.000 0.227 82 N C 1.335 176.865 175.510 0.033 0.000 1.151 82 N CA 0.209 53.062 53.050 -0.328 0.000 0.865 82 N CB 0.378 38.536 38.487 -0.548 0.000 1.066 82 N HN 0.324 nan 8.380 nan 0.000 0.515 83 G N 0.114 109.019 108.800 0.176 0.000 2.921 83 G HA2 0.075 4.035 3.960 0.000 0.000 0.213 83 G HA3 0.075 4.035 3.960 0.000 0.000 0.213 83 G C -0.140 175.019 174.900 0.433 0.000 1.143 83 G CA -0.332 44.961 45.100 0.321 0.000 0.764 83 G HN 0.493 nan 8.290 nan 0.000 0.542 84 W N -1.143 120.287 121.300 0.217 0.000 3.083 84 W HA 0.807 5.467 4.660 -0.000 0.000 0.333 84 W C -1.113 175.478 176.519 0.119 0.000 1.217 84 W CA -1.656 55.759 57.345 0.116 0.000 1.170 84 W CB 1.076 30.468 29.460 -0.113 0.000 1.437 84 W HN 0.209 nan 8.180 nan 0.000 0.557 85 A N 2.276 125.161 122.820 0.107 0.000 2.609 85 A HA 0.810 5.130 4.320 0.000 0.000 0.291 85 A C -1.516 176.187 177.584 0.199 0.000 1.096 85 A CA -0.655 51.248 52.037 -0.223 0.000 0.684 85 A CB 1.986 20.671 19.000 -0.525 0.000 1.282 85 A HN 1.289 nan 8.150 nan 0.000 0.412 86 H N -0.655 118.385 119.070 -0.049 0.000 3.046 86 H HA 0.811 5.367 4.556 0.000 0.000 0.363 86 H C -1.180 174.167 175.328 0.032 0.000 1.203 86 H CA -0.041 56.069 56.048 0.103 0.000 1.169 86 H CB 1.296 31.206 29.762 0.245 0.000 1.851 86 H HN 1.166 nan 8.280 nan 0.000 0.546 87 S N 2.207 117.913 115.700 0.010 0.000 2.667 87 S HA 0.649 5.119 4.470 0.000 0.000 0.292 87 S C -0.497 174.134 174.600 0.052 0.000 1.126 87 S CA -1.018 57.136 58.200 -0.077 0.000 0.881 87 S CB 1.717 64.886 63.200 -0.052 0.000 1.132 87 S HN 0.544 nan 8.310 nan 0.000 0.492 88 I N 2.583 123.171 120.570 0.029 0.000 2.307 88 I HA 0.208 4.378 4.170 0.000 0.000 0.287 88 I C 1.529 177.694 176.117 0.081 0.000 1.054 88 I CA -0.494 60.856 61.300 0.083 0.000 1.218 88 I CB 1.379 39.415 38.000 0.060 0.000 1.398 88 I HN 1.012 nan 8.210 nan 0.000 0.475 89 T N 2.000 116.626 114.554 0.122 0.000 2.867 89 T HA -0.093 4.257 4.350 0.000 0.000 0.268 89 T C 0.669 175.422 174.700 0.088 0.000 1.057 89 T CA 0.822 62.974 62.100 0.086 0.000 1.136 89 T CB 0.125 69.045 68.868 0.087 0.000 0.874 89 T HN 0.629 nan 8.240 nan 0.000 0.466 90 Q N -0.461 119.441 119.800 0.170 0.000 2.666 90 Q HA 0.325 4.665 4.340 0.000 0.000 0.276 90 Q C -2.351 173.790 176.000 0.235 0.000 0.952 90 Q CA -0.699 55.203 55.803 0.166 0.000 0.850 90 Q CB 1.795 30.604 28.738 0.119 0.000 1.512 90 Q HN 0.398 nan 8.270 nan 0.000 0.395 91 Q N 2.589 122.473 119.800 0.140 0.000 2.323 91 Q HA 0.474 4.814 4.340 0.000 0.000 0.271 91 Q C -1.863 174.181 176.000 0.073 0.000 1.048 91 Q CA -0.531 55.326 55.803 0.091 0.000 0.792 91 Q CB 1.791 30.542 28.738 0.021 0.000 1.280 91 Q HN 0.625 nan 8.270 nan 0.000 0.441 92 N N 3.127 121.867 118.700 0.067 0.000 2.346 92 N HA 0.298 5.038 4.740 0.000 0.000 0.289 92 N C -1.469 174.031 175.510 -0.017 0.000 1.027 92 N CA -0.265 52.818 53.050 0.054 0.000 0.864 92 N CB 2.092 40.658 38.487 0.131 0.000 1.370 92 N HN 0.384 nan 8.380 nan 0.000 0.481 93 V N 3.838 123.733 119.914 -0.032 0.000 2.405 93 V HA 0.069 4.189 4.120 0.000 0.000 0.264 93 V C 0.872 176.947 176.094 -0.032 0.000 1.048 93 V CA -0.160 62.088 62.300 -0.087 0.000 0.966 93 V CB 1.061 32.834 31.823 -0.083 0.000 1.015 93 V HN 0.657 nan 8.190 nan 0.000 0.477 94 D N 4.125 124.494 120.400 -0.052 0.000 2.149 94 D HA 0.059 4.699 4.640 0.000 0.000 0.201 94 D C 0.138 176.589 176.300 0.251 0.000 0.972 94 D CA 1.598 55.678 54.000 0.133 0.000 0.835 94 D CB 0.201 41.178 40.800 0.294 0.000 0.966 94 D HN 0.595 nan 8.370 nan 0.000 0.476 95 F N -3.010 116.991 119.950 0.085 0.000 2.769 95 F HA 0.462 4.989 4.527 0.000 0.000 0.313 95 F C -1.813 174.044 175.800 0.094 0.000 1.146 95 F CA -1.349 56.705 58.000 0.090 0.000 0.934 95 F CB 1.054 40.119 39.000 0.108 0.000 1.283 95 F HN -0.378 nan 8.300 nan 0.000 0.443 96 V N 2.543 122.627 119.914 0.284 0.000 2.439 96 V HA 0.389 4.509 4.120 0.000 0.000 0.277 96 V C -1.396 174.934 176.094 0.393 0.000 1.008 96 V CA -0.422 62.021 62.300 0.237 0.000 0.846 96 V CB 1.174 33.057 31.823 0.100 0.000 1.031 96 V HN 0.753 nan 8.190 nan 0.000 0.441 97 D N 3.489 124.207 120.400 0.530 0.000 2.185 97 D HA 0.568 5.208 4.640 0.000 0.000 0.247 97 D C -0.556 175.997 176.300 0.421 0.000 1.027 97 D CA -0.320 53.930 54.000 0.418 0.000 0.861 97 D CB 2.903 43.908 40.800 0.342 0.000 1.202 97 D HN 0.397 nan 8.370 nan 0.000 0.453 98 L N 1.998 123.353 121.223 0.221 0.000 2.316 98 L HA 0.378 4.718 4.340 0.000 0.000 0.280 98 L C -0.126 176.754 176.870 0.017 0.000 1.006 98 L CA 0.025 54.840 54.840 -0.043 0.000 0.836 98 L CB 0.535 42.503 42.059 -0.152 0.000 1.221 98 L HN 0.288 nan 8.230 nan 0.000 0.418 99 N N 3.313 122.060 118.700 0.079 0.000 2.184 99 N HA 0.238 4.978 4.740 0.000 0.000 0.206 99 N C -0.407 175.100 175.510 -0.005 0.000 1.151 99 N CA -0.065 52.990 53.050 0.007 0.000 0.878 99 N CB 0.397 38.811 38.487 -0.122 0.000 1.014 99 N HN 0.721 nan 8.380 nan 0.000 0.512 100 N N -1.195 117.500 118.700 -0.009 0.000 2.560 100 N HA 0.027 4.767 4.740 0.000 0.000 0.209 100 N C 0.518 175.984 175.510 -0.073 0.000 1.759 100 N CA -0.187 52.851 53.050 -0.019 0.000 1.404 100 N CB -0.034 38.467 38.487 0.024 0.000 1.675 100 N HN -0.036 nan 8.380 nan 0.000 0.836 101 G N 0.274 109.026 108.800 -0.080 0.000 3.377 101 G HA2 0.307 4.267 3.960 0.000 0.000 0.257 101 G HA3 0.307 4.267 3.960 0.000 0.000 0.257 101 G C -0.167 174.598 174.900 -0.226 0.000 1.038 101 G CA -0.037 44.982 45.100 -0.136 0.000 0.809 101 G HN 0.103 nan 8.290 nan 0.000 0.526 102 K N 0.104 120.384 120.400 -0.201 0.000 2.208 102 K HA 0.622 4.942 4.320 0.000 0.000 0.247 102 K C -1.363 175.011 176.600 -0.377 0.000 0.953 102 K CA -0.742 55.410 56.287 -0.225 0.000 0.837 102 K CB 2.006 34.467 32.500 -0.065 0.000 1.131 102 K HN 0.018 nan 8.250 nan 0.000 0.431 103 F N 1.260 121.092 119.950 -0.196 0.000 2.422 103 F HA 0.346 4.873 4.527 0.000 0.000 0.333 103 F C -0.446 175.017 175.800 -0.561 0.000 1.095 103 F CA -0.590 57.299 58.000 -0.185 0.000 1.038 103 F CB 0.902 39.848 39.000 -0.090 0.000 1.156 103 F HN 0.324 nan 8.300 nan 0.000 0.483 104 Y N 1.948 122.443 120.300 0.326 0.000 2.338 104 Y HA 0.601 5.151 4.550 0.000 0.000 0.328 104 Y C -0.703 175.406 175.900 0.348 0.000 0.965 104 Y CA -1.122 57.172 58.100 0.323 0.000 1.208 104 Y CB 1.542 40.198 38.460 0.328 0.000 1.132 104 Y HN 0.193 nan 8.280 nan 0.000 0.469 105 V N 2.467 122.452 119.914 0.119 0.000 2.588 105 V HA 0.848 4.968 4.120 0.000 0.000 0.304 105 V C 0.086 175.884 176.094 -0.492 0.000 1.042 105 V CA -0.893 61.244 62.300 -0.272 0.000 0.877 105 V CB 1.965 33.676 31.823 -0.186 0.000 0.996 105 V HN 0.883 nan 8.190 nan 0.000 0.425 106 G N 2.904 111.039 108.800 -1.108 0.000 2.544 106 G HA2 0.669 4.629 3.960 0.000 0.000 0.313 106 G HA3 0.669 4.629 3.960 0.000 0.000 0.313 106 G C -1.399 173.120 174.900 -0.634 0.000 1.316 106 G CA -0.491 44.222 45.100 -0.646 0.000 0.944 106 G HN 0.554 nan 8.290 nan 0.000 0.489 107 V N 1.427 120.842 119.914 -0.833 0.000 2.789 107 V HA 0.595 4.715 4.120 0.000 0.000 0.311 107 V C 0.088 175.620 176.094 -0.937 0.000 1.073 107 V CA -0.843 61.060 62.300 -0.662 0.000 0.921 107 V CB 1.787 33.369 31.823 -0.402 0.000 1.009 107 V HN 1.172 nan 8.190 nan 0.000 0.426 108 C N 2.476 121.479 119.300 -0.496 0.000 2.561 108 C HA 1.027 5.487 4.460 0.000 0.000 0.319 108 C C 0.020 174.858 174.990 -0.253 0.000 1.198 108 C CA -0.637 58.167 59.018 -0.357 0.000 1.665 108 C CB 0.670 28.363 27.740 -0.079 0.000 2.258 108 C HN 1.282 nan 8.230 nan 0.000 0.493 109 A N 1.892 124.520 122.820 -0.320 0.000 2.414 109 A HA 0.858 5.178 4.320 0.000 0.000 0.306 109 A C -1.327 176.022 177.584 -0.392 0.000 1.054 109 A CA -0.365 51.547 52.037 -0.208 0.000 0.724 109 A CB 0.771 19.714 19.000 -0.095 0.000 1.267 109 A HN 0.812 nan 8.150 nan 0.000 0.418 110 F N 1.764 121.745 119.950 0.052 0.000 2.388 110 F HA 0.516 5.043 4.527 0.000 0.000 0.358 110 F C 0.040 175.890 175.800 0.083 0.000 1.122 110 F CA -0.489 57.552 58.000 0.068 0.000 1.056 110 F CB 2.049 41.084 39.000 0.058 0.000 1.155 110 F HN 0.263 nan 8.300 nan 0.000 0.461 111 V N 4.440 124.470 119.914 0.193 0.000 2.459 111 V HA 0.504 4.624 4.120 0.000 0.000 0.295 111 V C -0.225 176.008 176.094 0.233 0.000 1.029 111 V CA -0.953 61.472 62.300 0.209 0.000 0.874 111 V CB 1.835 33.775 31.823 0.194 0.000 0.985 111 V HN 0.646 nan 8.190 nan 0.000 0.438 112 R N 2.922 123.564 120.500 0.236 0.000 2.343 112 R HA 0.719 5.059 4.340 0.000 0.000 0.320 112 R C -1.249 175.232 176.300 0.302 0.000 0.956 112 R CA -0.344 55.900 56.100 0.241 0.000 0.836 112 R CB 1.880 32.275 30.300 0.159 0.000 1.151 112 R HN 0.593 nan 8.270 nan 0.000 0.450 113 V N 4.021 124.152 119.914 0.361 0.000 2.581 113 V HA 0.474 4.594 4.120 0.000 0.000 0.303 113 V C -1.092 175.277 176.094 0.458 0.000 1.041 113 V CA -0.363 62.208 62.300 0.451 0.000 0.907 113 V CB 1.847 33.980 31.823 0.516 0.000 0.994 113 V HN 0.887 nan 8.190 nan 0.000 0.442 114 Q N 3.824 123.893 119.800 0.448 0.000 2.389 114 Q HA 0.540 4.880 4.340 0.000 0.000 0.277 114 Q C -2.047 174.199 176.000 0.411 0.000 1.082 114 Q CA -0.844 55.217 55.803 0.429 0.000 0.810 114 Q CB 2.218 31.200 28.738 0.406 0.000 1.374 114 Q HN 0.712 nan 8.270 nan 0.000 0.422 115 L N 2.557 123.903 121.223 0.206 0.000 2.387 115 L HA 0.315 4.655 4.340 0.000 0.000 0.266 115 L C 1.227 177.883 176.870 -0.356 0.000 1.059 115 L CA 0.139 54.976 54.840 -0.006 0.000 0.801 115 L CB 1.100 43.115 42.059 -0.073 0.000 1.223 115 L HN 0.770 nan 8.230 nan 0.000 0.456 116 K N -0.877 119.166 120.400 -0.595 0.000 2.360 116 K HA -0.191 4.129 4.320 0.000 0.000 0.201 116 K C 0.796 176.964 176.600 -0.720 0.000 1.046 116 K CA 1.457 57.045 56.287 -1.166 0.000 0.940 116 K CB -0.049 32.091 32.500 -0.600 0.000 0.748 116 K HN 0.483 nan 8.250 nan 0.000 0.465 117 D N 0.398 120.541 120.400 -0.429 0.000 2.144 117 D HA -0.084 4.556 4.640 0.000 0.000 0.200 117 D C 1.422 177.644 176.300 -0.130 0.000 0.978 117 D CA 2.116 55.988 54.000 -0.213 0.000 0.833 117 D CB 0.038 40.886 40.800 0.080 0.000 0.961 117 D HN 0.498 nan 8.370 nan 0.000 0.470 118 G N -0.851 107.884 108.800 -0.108 0.000 2.218 118 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 118 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 118 G C 0.350 175.350 174.900 0.167 0.000 0.994 118 G CA 0.483 45.592 45.100 0.015 0.000 0.637 118 G HN 0.607 nan 8.290 nan 0.000 0.505 119 S N 0.317 116.088 115.700 0.119 0.000 2.585 119 S HA 0.702 5.172 4.470 0.000 0.000 0.273 119 S C -0.188 174.490 174.600 0.131 0.000 1.339 119 S CA 0.523 58.758 58.200 0.058 0.000 1.028 119 S CB 1.136 64.365 63.200 0.049 0.000 0.906 119 S HN 1.784 nan 8.310 nan 0.000 0.528 120 Y N -2.187 118.040 120.300 -0.122 0.000 2.656 120 Y HA 0.752 5.302 4.550 0.000 0.000 0.334 120 Y C -1.106 174.533 175.900 -0.434 0.000 1.179 120 Y CA -1.406 56.630 58.100 -0.106 0.000 1.050 120 Y CB 0.870 39.337 38.460 0.012 0.000 1.308 120 Y HN 0.826 nan 8.280 nan 0.000 0.456 121 H N -0.087 119.080 119.070 0.161 0.000 2.974 121 H HA 0.502 5.058 4.556 0.000 0.000 0.366 121 H C -1.655 173.766 175.328 0.155 0.000 1.155 121 H CA -0.968 55.088 56.048 0.013 0.000 1.186 121 H CB 2.587 32.185 29.762 -0.273 0.000 1.799 121 H HN 0.789 nan 8.280 nan 0.000 0.541 122 E N 2.289 122.662 120.200 0.288 0.000 2.288 122 E HA 0.348 4.698 4.350 0.000 0.000 0.268 122 E C -1.519 175.196 176.600 0.193 0.000 0.885 122 E CA -0.706 55.840 56.400 0.244 0.000 0.767 122 E CB 2.176 32.023 29.700 0.246 0.000 1.220 122 E HN 0.545 nan 8.360 nan 0.000 0.427 123 D N 1.385 121.891 120.400 0.176 0.000 2.643 123 D HA 0.342 4.982 4.640 0.000 0.000 0.283 123 D C -1.268 175.071 176.300 0.064 0.000 1.242 123 D CA -0.378 53.696 54.000 0.123 0.000 0.863 123 D CB 2.218 43.055 40.800 0.062 0.000 1.382 123 D HN 0.249 nan 8.370 nan 0.000 0.444 124 V N -0.550 119.342 119.914 -0.036 0.000 2.612 124 V HA 0.959 5.079 4.120 0.000 0.000 0.301 124 V C 0.731 176.737 176.094 -0.148 0.000 1.046 124 V CA -0.630 61.498 62.300 -0.287 0.000 0.946 124 V CB 1.328 32.962 31.823 -0.315 0.000 1.003 124 V HN 0.580 nan 8.190 nan 0.000 0.459 125 G N 0.893 109.585 108.800 -0.180 0.000 2.533 125 G HA2 0.647 4.607 3.960 0.000 0.000 0.304 125 G HA3 0.647 4.607 3.960 0.000 0.000 0.304 125 G C -2.251 172.630 174.900 -0.032 0.000 1.263 125 G CA -0.628 44.434 45.100 -0.063 0.000 0.964 125 G HN 0.609 nan 8.290 nan 0.000 0.479 126 Y N -0.424 119.816 120.300 -0.100 0.000 2.477 126 Y HA 0.651 5.201 4.550 0.000 0.000 0.347 126 Y C 0.326 176.185 175.900 -0.069 0.000 0.981 126 Y CA -0.497 57.552 58.100 -0.085 0.000 1.033 126 Y CB 2.640 41.067 38.460 -0.056 0.000 1.245 126 Y HN 0.792 nan 8.280 nan 0.000 0.455 127 G N 2.687 111.243 108.800 -0.407 0.000 2.513 127 G HA2 0.617 4.577 3.960 0.000 0.000 0.317 127 G HA3 0.617 4.577 3.960 0.000 0.000 0.317 127 G C -2.119 172.672 174.900 -0.182 0.000 1.277 127 G CA -0.682 44.289 45.100 -0.215 0.000 0.955 127 G HN 0.530 nan 8.290 nan 0.000 0.484 128 V N 0.475 120.368 119.914 -0.036 0.000 2.789 128 V HA 0.796 4.916 4.120 0.000 0.000 0.311 128 V C -0.276 175.814 176.094 -0.008 0.000 1.073 128 V CA -0.874 61.440 62.300 0.023 0.000 0.921 128 V CB 2.107 34.012 31.823 0.136 0.000 1.009 128 V HN 0.802 nan 8.190 nan 0.000 0.426 129 S N 3.072 118.765 115.700 -0.012 0.000 2.776 129 S HA 0.562 5.032 4.470 0.000 0.000 0.284 129 S C -1.144 173.431 174.600 -0.042 0.000 1.160 129 S CA -0.523 57.657 58.200 -0.034 0.000 1.051 129 S CB 0.937 64.096 63.200 -0.068 0.000 1.037 129 S HN 0.817 nan 8.310 nan 0.000 0.485 130 E N 2.195 122.364 120.200 -0.052 0.000 2.218 130 E HA 0.568 4.918 4.350 0.000 0.000 0.263 130 E C 0.576 177.036 176.600 -0.234 0.000 0.879 130 E CA -0.491 55.807 56.400 -0.169 0.000 0.762 130 E CB 1.627 31.416 29.700 0.149 0.000 1.166 130 E HN 0.950 nan 8.360 nan 0.000 0.415 131 G N 2.675 111.149 108.800 -0.542 0.000 2.232 131 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 131 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 131 G C 0.295 175.121 174.900 -0.124 0.000 0.996 131 G CA -0.406 44.549 45.100 -0.242 0.000 0.626 131 G HN 0.393 nan 8.290 nan 0.000 0.509 132 L N 0.224 121.393 121.223 -0.090 0.000 2.472 132 L HA 0.358 4.698 4.340 0.000 0.000 0.260 132 L C 1.737 178.657 176.870 0.082 0.000 1.209 132 L CA -0.000 54.841 54.840 0.003 0.000 0.817 132 L CB 0.424 42.490 42.059 0.011 0.000 1.106 132 L HN 0.036 nan 8.230 nan 0.000 0.479 133 K N -0.109 120.354 120.400 0.106 0.000 2.361 133 K HA 0.070 4.390 4.320 0.000 0.000 0.194 133 K C 0.470 177.259 176.600 0.316 0.000 1.032 133 K CA 0.052 56.437 56.287 0.163 0.000 1.048 133 K CB 0.683 33.228 32.500 0.075 0.000 0.842 133 K HN 0.464 nan 8.250 nan 0.000 0.526 134 S N 1.523 117.334 115.700 0.186 0.000 2.452 134 S HA 0.128 4.598 4.470 0.000 0.000 0.284 134 S C 0.877 175.409 174.600 -0.114 0.000 1.171 134 S CA -0.404 57.840 58.200 0.072 0.000 1.064 134 S CB 1.307 64.511 63.200 0.007 0.000 0.967 134 S HN 0.143 nan 8.310 nan 0.000 0.484 135 K N 4.142 124.282 120.400 -0.434 0.000 2.001 135 K HA -0.050 4.270 4.320 0.000 0.000 0.208 135 K C 2.147 178.497 176.600 -0.417 0.000 1.048 135 K CA 1.316 57.039 56.287 -0.939 0.000 0.932 135 K CB -0.493 31.435 32.500 -0.953 0.000 0.715 135 K HN 0.750 nan 8.250 nan 0.000 0.437 136 A N 1.713 124.382 122.820 -0.252 0.000 1.873 136 A HA -0.196 4.124 4.320 0.000 0.000 0.218 136 A C 2.056 179.563 177.584 -0.129 0.000 1.193 136 A CA 1.443 53.385 52.037 -0.158 0.000 0.629 136 A CB -0.786 18.152 19.000 -0.103 0.000 0.826 136 A HN 0.299 nan 8.150 nan 0.000 0.447 137 L N -0.025 121.136 121.223 -0.103 0.000 2.131 137 L HA -0.122 4.218 4.340 0.000 0.000 0.210 137 L C 2.710 179.528 176.870 -0.088 0.000 1.092 137 L CA 2.082 56.878 54.840 -0.074 0.000 0.759 137 L CB -1.545 40.487 42.059 -0.044 0.000 0.903 137 L HN 0.390 nan 8.230 nan 0.000 0.435 138 S N -0.300 115.328 115.700 -0.120 0.000 2.357 138 S HA -0.096 4.374 4.470 0.000 0.000 0.221 138 S C 1.907 176.426 174.600 -0.135 0.000 1.031 138 S CA 0.555 58.684 58.200 -0.118 0.000 0.982 138 S CB -0.092 63.032 63.200 -0.126 0.000 0.853 138 S HN 0.186 nan 8.310 nan 0.000 0.458 139 L N 2.075 123.198 121.223 -0.166 0.000 2.017 139 L HA -0.071 4.269 4.340 0.000 0.000 0.208 139 L C 2.477 179.275 176.870 -0.120 0.000 1.073 139 L CA 1.773 56.521 54.840 -0.153 0.000 0.745 139 L CB -1.360 40.606 42.059 -0.156 0.000 0.894 139 L HN 0.425 nan 8.230 nan 0.000 0.432 140 E N -0.182 119.957 120.200 -0.102 0.000 2.049 140 E HA -0.317 4.033 4.350 0.000 0.000 0.198 140 E C 2.290 178.847 176.600 -0.072 0.000 1.007 140 E CA 1.920 58.274 56.400 -0.077 0.000 0.809 140 E CB -0.096 29.567 29.700 -0.062 0.000 0.749 140 E HN 0.404 nan 8.360 nan 0.000 0.450 141 K N 0.021 120.378 120.400 -0.072 0.000 2.032 141 K HA -0.178 4.142 4.320 0.000 0.000 0.209 141 K C 2.093 178.645 176.600 -0.081 0.000 1.048 141 K CA 1.430 57.679 56.287 -0.063 0.000 0.927 141 K CB -0.278 32.188 32.500 -0.056 0.000 0.712 141 K HN 0.198 nan 8.250 nan 0.000 0.441 142 A N 1.454 124.209 122.820 -0.109 0.000 1.898 142 A HA -0.138 4.182 4.320 0.000 0.000 0.216 142 A C 2.079 179.567 177.584 -0.160 0.000 1.181 142 A CA 1.378 53.325 52.037 -0.149 0.000 0.620 142 A CB -0.428 18.454 19.000 -0.197 0.000 0.819 142 A HN 0.362 nan 8.150 nan 0.000 0.442 143 R N -0.138 120.282 120.500 -0.133 0.000 2.075 143 R HA -0.074 4.266 4.340 0.000 0.000 0.232 143 R C 2.144 178.395 176.300 -0.082 0.000 1.126 143 R CA 1.503 57.533 56.100 -0.116 0.000 0.963 143 R CB -0.302 29.944 30.300 -0.091 0.000 0.858 143 R HN 0.488 nan 8.270 nan 0.000 0.435 144 K N 0.927 121.290 120.400 -0.061 0.000 2.057 144 K HA -0.140 4.180 4.320 0.000 0.000 0.206 144 K C 1.955 178.537 176.600 -0.030 0.000 1.050 144 K CA 1.344 57.612 56.287 -0.032 0.000 0.935 144 K CB -0.001 32.488 32.500 -0.018 0.000 0.715 144 K HN 0.264 nan 8.250 nan 0.000 0.439 145 E N 0.514 120.685 120.200 -0.050 0.000 2.208 145 E HA -0.119 4.231 4.350 0.000 0.000 0.193 145 E C 1.951 178.517 176.600 -0.056 0.000 0.988 145 E CA 0.686 57.059 56.400 -0.044 0.000 0.828 145 E CB 0.001 29.669 29.700 -0.052 0.000 0.763 145 E HN 0.311 nan 8.360 nan 0.000 0.478 146 A N 0.817 123.578 122.820 -0.099 0.000 1.902 146 A HA -0.141 4.179 4.320 0.000 0.000 0.217 146 A C 2.459 180.002 177.584 -0.069 0.000 1.181 146 A CA 1.073 53.034 52.037 -0.127 0.000 0.623 146 A CB -0.599 18.272 19.000 -0.216 0.000 0.818 146 A HN 0.111 nan 8.150 nan 0.000 0.443 147 V N -0.345 119.547 119.914 -0.035 0.000 2.261 147 V HA -0.229 3.891 4.120 0.000 0.000 0.246 147 V C 2.766 178.883 176.094 0.039 0.000 1.047 147 V CA 2.524 64.835 62.300 0.019 0.000 1.015 147 V CB -1.268 30.584 31.823 0.047 0.000 0.642 147 V HN 0.598 nan 8.190 nan 0.000 0.446 148 T N -0.549 114.024 114.554 0.031 0.000 2.746 148 T HA -0.235 4.115 4.350 0.000 0.000 0.267 148 T C 1.724 176.439 174.700 0.024 0.000 1.039 148 T CA 1.903 64.026 62.100 0.038 0.000 1.142 148 T CB -0.396 68.497 68.868 0.042 0.000 0.866 148 T HN 0.580 nan 8.240 nan 0.000 0.444 149 D N 0.619 121.024 120.400 0.008 0.000 2.117 149 D HA -0.049 4.591 4.640 0.000 0.000 0.197 149 D C 2.309 178.614 176.300 0.008 0.000 0.987 149 D CA 1.406 55.409 54.000 0.006 0.000 0.829 149 D CB -0.630 40.168 40.800 -0.002 0.000 0.961 149 D HN 0.384 nan 8.370 nan 0.000 0.460 150 G N 0.203 109.003 108.800 0.000 0.000 2.402 150 G HA2 -0.214 3.747 3.960 0.000 0.000 0.216 150 G HA3 -0.214 3.747 3.960 0.000 0.000 0.216 150 G C 1.527 176.455 174.900 0.046 0.000 1.162 150 G CA 0.853 45.957 45.100 0.006 0.000 0.777 150 G HN 0.355 nan 8.290 nan 0.000 0.539 151 L N 0.675 121.929 121.223 0.051 0.000 2.046 151 L HA 0.042 4.382 4.340 0.000 0.000 0.208 151 L C 2.641 179.528 176.870 0.029 0.000 1.077 151 L CA 1.988 56.852 54.840 0.041 0.000 0.747 151 L CB -0.537 41.497 42.059 -0.042 0.000 0.896 151 L HN 0.134 nan 8.230 nan 0.000 0.432 152 K N -0.773 119.637 120.400 0.017 0.000 2.057 152 K HA -0.144 4.176 4.320 0.000 0.000 0.207 152 K C 2.185 178.791 176.600 0.011 0.000 1.049 152 K CA 1.664 57.957 56.287 0.009 0.000 0.931 152 K CB -0.177 32.335 32.500 0.020 0.000 0.714 152 K HN 0.365 nan 8.250 nan 0.000 0.440 153 R N 0.498 121.007 120.500 0.015 0.000 2.073 153 R HA -0.093 4.247 4.340 0.000 0.000 0.234 153 R C 2.466 178.768 176.300 0.003 0.000 1.134 153 R CA 1.257 57.359 56.100 0.004 0.000 0.952 153 R CB -0.476 29.826 30.300 0.005 0.000 0.850 153 R HN 0.178 nan 8.270 nan 0.000 0.433 154 A N 1.458 124.304 122.820 0.044 0.000 1.892 154 A HA -0.183 4.137 4.320 0.000 0.000 0.218 154 A C 2.063 179.684 177.584 0.061 0.000 1.188 154 A CA 1.298 53.379 52.037 0.073 0.000 0.631 154 A CB -0.514 18.583 19.000 0.161 0.000 0.822 154 A HN 0.114 nan 8.150 nan 0.000 0.447 155 L N -0.070 121.220 121.223 0.111 0.000 2.131 155 L HA -0.128 4.212 4.340 0.000 0.000 0.210 155 L C 2.534 179.474 176.870 0.117 0.000 1.092 155 L CA 1.595 56.553 54.840 0.196 0.000 0.759 155 L CB -1.139 40.965 42.059 0.074 0.000 0.903 155 L HN 0.406 nan 8.230 nan 0.000 0.435 156 R N -1.082 119.414 120.500 -0.007 0.000 2.117 156 R HA -0.167 4.173 4.340 0.000 0.000 0.243 156 R C 2.170 178.389 176.300 -0.134 0.000 1.143 156 R CA 1.500 57.563 56.100 -0.061 0.000 0.968 156 R CB -0.536 29.716 30.300 -0.079 0.000 0.863 156 R HN 0.338 nan 8.270 nan 0.000 0.444 157 S N 0.587 116.114 115.700 -0.289 0.000 2.440 157 S HA -0.123 4.347 4.470 0.000 0.000 0.240 157 S C 1.455 175.716 174.600 -0.564 0.000 1.014 157 S CA 1.209 59.040 58.200 -0.615 0.000 0.980 157 S CB -0.253 62.189 63.200 -1.264 0.000 0.775 157 S HN 0.271 nan 8.310 nan 0.000 0.499 158 F N 1.366 121.258 119.950 -0.098 0.000 2.456 158 F HA 0.275 4.802 4.527 0.000 0.000 0.298 158 F C 1.623 177.413 175.800 -0.017 0.000 1.104 158 F CA 0.521 58.545 58.000 0.041 0.000 1.435 158 F CB 0.071 39.190 39.000 0.197 0.000 1.078 158 F HN 0.356 nan 8.300 nan 0.000 0.546 159 G N -0.798 108.039 108.800 0.062 0.000 2.368 159 G HA2 -0.105 3.855 3.960 0.000 0.000 0.302 159 G HA3 -0.105 3.855 3.960 0.000 0.000 0.302 159 G C -0.195 174.657 174.900 -0.080 0.000 1.329 159 G CA -0.563 44.527 45.100 -0.016 0.000 0.935 159 G HN -0.158 nan 8.290 nan 0.000 0.590 160 N N -0.006 118.623 118.700 -0.118 0.000 2.120 160 N HA -0.142 4.598 4.740 0.000 0.000 0.188 160 N C 2.603 177.988 175.510 -0.209 0.000 1.024 160 N CA 1.845 54.785 53.050 -0.183 0.000 0.852 160 N CB -0.426 37.945 38.487 -0.194 0.000 1.003 160 N HN 0.867 nan 8.380 nan 0.000 0.424 161 A N 0.688 123.395 122.820 -0.189 0.000 2.076 161 A HA -0.057 4.263 4.320 0.000 0.000 0.220 161 A C 1.669 179.099 177.584 -0.257 0.000 1.160 161 A CA 0.883 52.777 52.037 -0.238 0.000 0.653 161 A CB -0.172 18.694 19.000 -0.224 0.000 0.801 161 A HN 0.152 nan 8.150 nan 0.000 0.455 162 L N -1.602 119.516 121.223 -0.175 0.000 2.741 162 L HA 0.273 4.613 4.340 0.000 0.000 0.237 162 L C 1.442 178.236 176.870 -0.127 0.000 1.178 162 L CA 1.264 56.020 54.840 -0.141 0.000 0.973 162 L CB -0.623 41.425 42.059 -0.019 0.000 1.255 162 L HN 0.613 nan 8.230 nan 0.000 0.498 163 G N 0.035 108.734 108.800 -0.167 0.000 2.211 163 G HA2 -0.275 3.685 3.960 0.000 0.000 0.201 163 G HA3 -0.275 3.685 3.960 0.000 0.000 0.201 163 G C 1.043 175.856 174.900 -0.146 0.000 0.997 163 G CA 0.298 45.312 45.100 -0.144 0.000 0.652 163 G HN 0.371 nan 8.290 nan 0.000 0.500 164 N N 0.554 119.164 118.700 -0.151 0.000 2.443 164 N HA -0.139 4.601 4.740 0.000 0.000 0.184 164 N C 2.463 177.858 175.510 -0.192 0.000 1.037 164 N CA 1.962 54.925 53.050 -0.146 0.000 0.896 164 N CB -0.296 38.114 38.487 -0.129 0.000 0.959 164 N HN 0.827 nan 8.380 nan 0.000 0.442 165 C N -0.481 118.630 119.300 -0.315 0.000 2.457 165 C HA 0.129 4.589 4.460 0.000 0.000 0.278 165 C C 2.499 177.244 174.990 -0.409 0.000 1.309 165 C CA -0.535 58.179 59.018 -0.506 0.000 1.735 165 C CB -1.434 25.707 27.740 -1.000 0.000 1.992 165 C HN 0.338 nan 8.230 nan 0.000 0.493 166 I N 2.641 123.044 120.570 -0.278 0.000 2.354 166 I HA -0.175 3.995 4.170 0.000 0.000 0.258 166 I C 1.870 178.034 176.117 0.077 0.000 1.111 166 I CA 1.960 63.255 61.300 -0.009 0.000 1.390 166 I CB -0.414 37.587 38.000 0.002 0.000 1.072 166 I HN 0.555 nan 8.210 nan 0.000 0.441 167 L N -1.650 119.587 121.223 0.023 0.000 2.808 167 L HA 0.362 4.702 4.340 0.000 0.000 0.246 167 L C 0.344 177.244 176.870 0.050 0.000 1.153 167 L CA 0.017 54.884 54.840 0.045 0.000 0.956 167 L CB -1.334 40.736 42.059 0.019 0.000 1.270 167 L HN -0.009 nan 8.230 nan 0.000 0.528 168 D N 1.830 122.268 120.400 0.064 0.000 2.374 168 D HA 0.107 4.747 4.640 0.000 0.000 0.240 168 D C 1.082 177.458 176.300 0.127 0.000 1.229 168 D CA 0.169 54.214 54.000 0.075 0.000 0.895 168 D CB 1.107 41.938 40.800 0.052 0.000 1.046 168 D HN 0.152 nan 8.370 nan 0.000 0.498 169 K N 2.117 122.563 120.400 0.077 0.000 2.127 169 K HA -0.177 4.143 4.320 0.000 0.000 0.208 169 K C 1.000 177.633 176.600 0.056 0.000 1.047 169 K CA 1.368 57.691 56.287 0.061 0.000 0.927 169 K CB 0.196 32.717 32.500 0.036 0.000 0.716 169 K HN 0.479 nan 8.250 nan 0.000 0.450 170 D N -0.346 120.093 120.400 0.065 0.000 2.224 170 D HA -0.149 4.491 4.640 0.000 0.000 0.205 170 D C 1.711 178.051 176.300 0.068 0.000 0.965 170 D CA 0.920 54.951 54.000 0.052 0.000 0.852 170 D CB -0.073 40.756 40.800 0.049 0.000 0.947 170 D HN 0.282 nan 8.370 nan 0.000 0.494 171 Y N 1.573 121.868 120.300 -0.009 0.000 2.243 171 Y HA -0.046 4.504 4.550 0.000 0.000 0.293 171 Y C 2.157 178.053 175.900 -0.007 0.000 1.124 171 Y CA 0.957 59.051 58.100 -0.010 0.000 1.159 171 Y CB -0.404 38.048 38.460 -0.015 0.000 1.008 171 Y HN -0.166 nan 8.280 nan 0.000 0.527 172 L N 0.105 121.280 121.223 -0.080 0.000 2.017 172 L HA -0.229 4.111 4.340 0.000 0.000 0.208 172 L C 2.758 179.532 176.870 -0.159 0.000 1.073 172 L CA 1.843 56.589 54.840 -0.157 0.000 0.745 172 L CB -0.597 41.465 42.059 0.005 0.000 0.894 172 L HN 0.158 nan 8.230 nan 0.000 0.432 173 R N 0.127 120.577 120.500 -0.084 0.000 2.094 173 R HA -0.216 4.124 4.340 0.000 0.000 0.239 173 R C 2.552 178.797 176.300 -0.092 0.000 1.137 173 R CA 2.004 58.065 56.100 -0.065 0.000 0.943 173 R CB -0.321 29.961 30.300 -0.030 0.000 0.850 173 R HN 0.355 nan 8.270 nan 0.000 0.433 174 S N -0.338 115.295 115.700 -0.112 0.000 2.515 174 S HA -0.029 4.441 4.470 0.000 0.000 0.231 174 S C 1.841 176.342 174.600 -0.165 0.000 0.987 174 S CA 0.478 58.611 58.200 -0.111 0.000 0.936 174 S CB -0.083 63.071 63.200 -0.077 0.000 0.766 174 S HN 0.402 nan 8.310 nan 0.000 0.528 175 L N 1.028 122.096 121.223 -0.259 0.000 2.162 175 L HA 0.075 4.415 4.340 0.000 0.000 0.205 175 L C 2.497 179.275 176.870 -0.154 0.000 1.086 175 L CA 0.720 55.397 54.840 -0.272 0.000 0.778 175 L CB -0.469 41.340 42.059 -0.417 0.000 0.928 175 L HN 0.386 nan 8.230 nan 0.000 0.446 176 N N 0.614 119.239 118.700 -0.126 0.000 2.223 176 N HA -0.167 4.573 4.740 0.000 0.000 0.185 176 N C 0.895 176.368 175.510 -0.061 0.000 1.016 176 N CA 1.008 54.011 53.050 -0.078 0.000 0.863 176 N CB 0.051 38.502 38.487 -0.061 0.000 0.983 176 N HN 0.303 nan 8.380 nan 0.000 0.429 177 K N 0.874 121.236 120.400 -0.063 0.000 2.836 177 K HA 0.161 4.481 4.320 0.000 0.000 0.236 177 K C -0.061 176.513 176.600 -0.045 0.000 1.015 177 K CA 0.188 56.447 56.287 -0.047 0.000 1.194 177 K CB 0.142 32.617 32.500 -0.042 0.000 1.002 177 K HN 0.124 nan 8.250 nan 0.000 0.479 178 L N 0.629 121.823 121.223 -0.050 0.000 2.319 178 L HA 0.464 4.804 4.340 0.000 0.000 0.267 178 L C -2.094 174.755 176.870 -0.035 0.000 1.011 178 L CA -2.440 52.375 54.840 -0.043 0.000 0.818 178 L CB 1.194 43.223 42.059 -0.051 0.000 1.316 178 L HN -0.072 nan 8.230 nan 0.000 0.432 179 P HA 0.180 nan 4.420 nan 0.000 0.272 179 P C -0.428 176.856 177.300 -0.026 0.000 1.254 179 P CA -0.424 62.661 63.100 -0.024 0.000 0.795 179 P CB 0.425 32.113 31.700 -0.020 0.000 1.022 180 R N -0.039 120.448 120.500 -0.023 0.000 3.073 180 R HA 0.202 4.542 4.340 0.000 0.000 0.290 180 R C 0.289 176.574 176.300 -0.026 0.000 1.130 180 R CA 0.018 56.104 56.100 -0.023 0.000 1.186 180 R CB -0.156 30.133 30.300 -0.018 0.000 1.166 180 R HN 0.444 nan 8.270 nan 0.000 0.563 181 Q N 1.072 120.856 119.800 -0.027 0.000 2.274 181 Q HA 0.366 4.706 4.340 0.000 0.000 0.268 181 Q C -1.448 174.535 176.000 -0.027 0.000 1.015 181 Q CA -0.627 55.157 55.803 -0.031 0.000 0.775 181 Q CB 1.298 30.013 28.738 -0.039 0.000 1.256 181 Q HN 0.576 nan 8.270 nan 0.000 0.442 182 L N 1.382 122.589 121.223 -0.026 0.000 2.352 182 L HA 0.869 5.209 4.340 0.000 0.000 0.269 182 L C -2.013 174.843 176.870 -0.024 0.000 1.034 182 L CA -2.465 52.363 54.840 -0.021 0.000 0.806 182 L CB 0.396 42.445 42.059 -0.017 0.000 1.244 182 L HN 0.478 nan 8.230 nan 0.000 0.447 183 P HA 0.056 nan 4.420 nan 0.000 0.261 183 P C -0.377 176.910 177.300 -0.022 0.000 1.173 183 P CA 0.111 63.201 63.100 -0.017 0.000 0.760 183 P CB 0.470 32.164 31.700 -0.009 0.000 0.783 184 L N 3.250 124.456 121.223 -0.028 0.000 2.417 184 L HA 0.147 4.487 4.340 0.000 0.000 0.268 184 L C 0.640 177.498 176.870 -0.021 0.000 1.158 184 L CA -0.420 54.402 54.840 -0.031 0.000 0.819 184 L CB 0.657 42.688 42.059 -0.047 0.000 1.112 184 L HN 0.337 nan 8.230 nan 0.000 0.458 185 E N 3.409 123.597 120.200 -0.020 0.000 2.174 185 E HA 0.247 4.597 4.350 0.000 0.000 0.282 185 E C -0.809 175.783 176.600 -0.014 0.000 0.992 185 E CA -0.432 55.959 56.400 -0.015 0.000 0.803 185 E CB 1.882 31.574 29.700 -0.013 0.000 1.090 185 E HN 0.239 nan 8.360 nan 0.000 0.396 186 V N 2.829 122.736 119.914 -0.012 0.000 2.465 186 V HA 0.079 4.199 4.120 0.000 0.000 0.279 186 V C 0.135 176.224 176.094 -0.009 0.000 1.045 186 V CA -0.641 61.653 62.300 -0.010 0.000 0.938 186 V CB 1.570 33.387 31.823 -0.010 0.000 0.986 186 V HN 0.512 nan 8.190 nan 0.000 0.467 187 D N 4.140 124.536 120.400 -0.007 0.000 2.373 187 D HA 0.325 4.965 4.640 0.000 0.000 0.227 187 D C 0.383 176.681 176.300 -0.004 0.000 1.091 187 D CA -0.220 53.777 54.000 -0.005 0.000 0.840 187 D CB 1.250 42.047 40.800 -0.004 0.000 1.060 187 D HN 0.422 nan 8.370 nan 0.000 0.502 188 L N 3.146 124.366 121.223 -0.004 0.000 2.653 188 L HA 0.110 4.450 4.340 0.000 0.000 0.231 188 L C 1.974 178.842 176.870 -0.003 0.000 1.153 188 L CA -0.181 54.657 54.840 -0.004 0.000 0.933 188 L CB -0.108 41.947 42.059 -0.006 0.000 1.175 188 L HN 0.372 nan 8.230 nan 0.000 0.473 189 T N 0.374 114.927 114.554 -0.003 0.000 2.685 189 T HA -0.195 4.155 4.350 0.000 0.000 0.268 189 T C 1.311 176.011 174.700 -0.001 0.000 1.034 189 T CA 1.613 63.712 62.100 -0.002 0.000 1.149 189 T CB -0.064 68.803 68.868 -0.002 0.000 0.860 189 T HN 0.316 nan 8.240 nan 0.000 0.449 190 K N 0.948 121.348 120.400 -0.000 0.000 2.981 190 K HA 0.511 4.831 4.320 0.000 0.000 0.213 190 K C -0.372 176.228 176.600 0.001 0.000 1.154 190 K CA -0.445 55.843 56.287 0.001 0.000 1.111 190 K CB 0.874 33.376 32.500 0.002 0.000 0.975 190 K HN 0.189 nan 8.250 nan 0.000 0.462 191 A N 1.596 124.416 122.820 -0.001 0.000 2.388 191 A HA 0.135 4.455 4.320 0.000 0.000 0.257 191 A C 0.003 177.586 177.584 -0.002 0.000 1.095 191 A CA -0.300 51.736 52.037 -0.002 0.000 0.791 191 A CB 0.300 19.298 19.000 -0.003 0.000 1.029 191 A HN 0.370 nan 8.150 nan 0.000 0.489 192 K N 1.304 121.702 120.400 -0.003 0.000 2.472 192 K HA 0.087 4.407 4.320 0.000 0.000 0.280 192 K C 0.500 177.097 176.600 -0.005 0.000 1.028 192 K CA 0.468 56.752 56.287 -0.004 0.000 1.045 192 K CB 0.212 32.709 32.500 -0.006 0.000 0.902 192 K HN 0.735 nan 8.250 nan 0.000 0.478 193 R N 2.148 122.644 120.500 -0.006 0.000 2.469 193 R HA 0.119 4.459 4.340 0.000 0.000 0.250 193 R C 0.023 176.319 176.300 -0.007 0.000 0.909 193 R CA -0.002 56.094 56.100 -0.006 0.000 1.050 193 R CB 0.884 31.181 30.300 -0.005 0.000 1.256 193 R HN 0.606 nan 8.270 nan 0.000 0.550 194 Q N -0.433 119.362 119.800 -0.008 0.000 2.433 194 Q HA 0.204 4.544 4.340 0.000 0.000 0.279 194 Q C -0.513 175.481 176.000 -0.011 0.000 1.105 194 Q CA -0.759 55.038 55.803 -0.009 0.000 0.815 194 Q CB 2.068 30.801 28.738 -0.009 0.000 1.403 194 Q HN -0.094 nan 8.270 nan 0.000 0.435 195 D N 0.154 120.546 120.400 -0.012 0.000 2.120 195 D HA -0.049 4.591 4.640 0.000 0.000 0.202 195 D C 0.684 176.975 176.300 -0.015 0.000 0.972 195 D CA 0.620 54.612 54.000 -0.014 0.000 0.837 195 D CB 0.211 41.002 40.800 -0.014 0.000 0.989 195 D HN 0.240 nan 8.370 nan 0.000 0.469 196 L N 2.157 123.371 121.223 -0.014 0.000 2.601 196 L HA -0.065 4.275 4.340 0.000 0.000 0.277 196 L C -0.052 176.811 176.870 -0.012 0.000 1.219 196 L CA 1.041 55.873 54.840 -0.014 0.000 0.915 196 L CB 0.225 42.275 42.059 -0.014 0.000 1.160 196 L HN -0.023 nan 8.230 nan 0.000 0.494 197 E N 7.244 127.437 120.200 -0.012 0.000 2.489 197 E HA 0.247 4.597 4.350 0.000 0.000 0.232 197 E C -1.842 174.757 176.600 -0.002 0.000 0.990 197 E CA -1.632 54.763 56.400 -0.009 0.000 0.768 197 E CB 1.376 31.067 29.700 -0.014 0.000 1.270 197 E HN 0.457 nan 8.360 nan 0.000 0.423 198 P HA -0.229 nan 4.420 nan 0.000 0.214 198 P C 1.556 178.864 177.300 0.015 0.000 1.163 198 P CA 1.630 64.733 63.100 0.004 0.000 0.889 198 P CB 0.280 31.982 31.700 0.002 0.000 0.790 199 S N -0.963 114.746 115.700 0.015 0.000 2.370 199 S HA -0.153 4.317 4.470 0.000 0.000 0.226 199 S C 2.055 176.672 174.600 0.028 0.000 1.033 199 S CA 1.642 59.856 58.200 0.023 0.000 1.011 199 S CB -1.835 61.377 63.200 0.020 0.000 0.852 199 S HN -0.052 nan 8.310 nan 0.000 0.457 200 V N 2.602 122.528 119.914 0.019 0.000 2.261 200 V HA -0.171 3.949 4.120 0.000 0.000 0.246 200 V C 2.925 179.040 176.094 0.035 0.000 1.047 200 V CA 2.301 64.613 62.300 0.020 0.000 1.015 200 V CB -0.982 30.840 31.823 -0.002 0.000 0.642 200 V HN 0.535 nan 8.190 nan 0.000 0.446 201 E N 0.458 120.677 120.200 0.031 0.000 2.160 201 E HA -0.250 4.100 4.350 0.000 0.000 0.195 201 E C 2.138 178.793 176.600 0.092 0.000 0.991 201 E CA 1.824 58.251 56.400 0.046 0.000 0.810 201 E CB -0.280 29.428 29.700 0.014 0.000 0.742 201 E HN 0.660 nan 8.360 nan 0.000 0.466 202 E N -0.579 119.669 120.200 0.081 0.000 2.028 202 E HA -0.163 4.187 4.350 0.000 0.000 0.191 202 E C 1.976 178.646 176.600 0.117 0.000 0.988 202 E CA 0.986 57.458 56.400 0.119 0.000 0.799 202 E CB -0.254 29.495 29.700 0.081 0.000 0.755 202 E HN 0.352 nan 8.360 nan 0.000 0.447 203 A N 1.503 124.369 122.820 0.076 0.000 1.940 203 A HA -0.233 4.087 4.320 0.000 0.000 0.219 203 A C 2.155 179.778 177.584 0.063 0.000 1.176 203 A CA 1.796 53.869 52.037 0.060 0.000 0.631 203 A CB -0.556 18.477 19.000 0.054 0.000 0.814 203 A HN 0.203 nan 8.150 nan 0.000 0.446 204 R N -2.404 118.145 120.500 0.082 0.000 2.119 204 R HA -0.121 4.219 4.340 0.000 0.000 0.222 204 R C 2.024 178.396 176.300 0.121 0.000 1.088 204 R CA 1.410 57.560 56.100 0.084 0.000 0.984 204 R CB -0.415 29.931 30.300 0.078 0.000 0.884 204 R HN 0.558 nan 8.270 nan 0.000 0.447 205 Y N 1.688 121.994 120.300 0.010 0.000 2.242 205 Y HA -0.059 4.491 4.550 0.000 0.000 0.291 205 Y C 1.230 177.135 175.900 0.009 0.000 1.137 205 Y CA 1.407 59.512 58.100 0.008 0.000 1.181 205 Y CB -0.204 38.260 38.460 0.006 0.000 0.989 205 Y HN 0.104 nan 8.280 nan 0.000 0.527 206 N N -0.009 118.626 118.700 -0.108 0.000 2.575 206 N HA -0.073 4.667 4.740 0.000 0.000 0.192 206 N C 1.650 177.078 175.510 -0.136 0.000 1.200 206 N CA 0.982 53.912 53.050 -0.201 0.000 0.897 206 N CB -0.219 38.220 38.487 -0.080 0.000 0.990 206 N HN 0.542 nan 8.380 nan 0.000 0.449 207 S N -1.329 114.319 115.700 -0.087 0.000 2.483 207 S HA 0.007 4.477 4.470 0.000 0.000 0.221 207 S C 1.976 176.545 174.600 -0.052 0.000 1.030 207 S CA -0.123 58.049 58.200 -0.047 0.000 0.925 207 S CB -0.383 62.816 63.200 -0.003 0.000 0.795 207 S HN 0.347 nan 8.310 nan 0.000 0.511 208 C N 2.108 121.370 119.300 -0.064 0.000 2.472 208 C HA 0.318 4.778 4.460 0.000 0.000 0.278 208 C C 1.562 176.516 174.990 -0.061 0.000 1.447 208 C CA -0.766 58.226 59.018 -0.043 0.000 1.773 208 C CB -1.616 26.116 27.740 -0.013 0.000 1.793 208 C HN 0.499 nan 8.230 nan 0.000 0.544 209 R N 0.000 120.437 120.500 -0.104 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 209 R CB 0.000 30.218 30.300 -0.136 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535