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_T 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 0.000 176.847 176.870 -0.038 0.000 1.165 24 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 24 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 25 C N -1.740 117.548 119.300 -0.019 0.000 2.705 25 C HA 0.453 4.913 4.460 0.000 0.000 0.311 25 C C 1.178 176.169 174.990 0.002 0.000 1.576 25 C CA -0.896 58.131 59.018 0.014 0.000 2.161 25 C CB -0.327 27.436 27.740 0.038 0.000 2.032 25 C HN 0.384 nan 8.230 nan 0.000 0.616 26 F N 1.439 121.352 119.950 -0.061 0.000 2.608 26 F HA 0.431 4.958 4.527 0.000 0.000 0.380 26 F C 1.479 177.246 175.800 -0.055 0.000 1.083 26 F CA 2.073 60.032 58.000 -0.068 0.000 1.266 26 F CB 0.093 39.051 39.000 -0.070 0.000 1.076 26 F HN 1.245 nan 8.300 nan 0.000 0.574 27 G N 4.009 112.387 108.800 -0.703 0.000 2.213 27 G HA2 -0.307 3.653 3.960 0.000 0.000 0.236 27 G HA3 -0.307 3.653 3.960 0.000 0.000 0.236 27 G C 0.652 175.419 174.900 -0.222 0.000 0.991 27 G CA 0.406 45.292 45.100 -0.356 0.000 0.629 27 G HN 0.629 nan 8.290 nan 0.000 0.517 28 Q N -0.618 119.057 119.800 -0.208 0.000 2.149 28 Q HA 0.366 4.706 4.340 0.000 0.000 0.221 28 Q C 0.804 176.708 176.000 -0.159 0.000 0.807 28 Q CA -0.153 55.566 55.803 -0.140 0.000 1.000 28 Q CB 1.060 29.748 28.738 -0.083 0.000 1.157 28 Q HN 0.527 nan 8.270 nan 0.000 0.487 29 C N 1.251 120.408 119.300 -0.240 0.000 2.500 29 C HA 0.323 4.783 4.460 0.000 0.000 0.367 29 C C 0.293 175.135 174.990 -0.245 0.000 1.283 29 C CA -0.222 58.649 59.018 -0.244 0.000 2.456 29 C CB 0.752 28.289 27.740 -0.338 0.000 2.457 29 C HN 0.401 nan 8.230 nan 0.000 0.632 30 Q N 0.087 119.765 119.800 -0.203 0.000 2.323 30 Q HA 0.391 4.731 4.340 0.000 0.000 0.271 30 Q C -1.713 174.212 176.000 -0.124 0.000 1.048 30 Q CA -0.435 55.290 55.803 -0.131 0.000 0.792 30 Q CB 1.156 29.860 28.738 -0.057 0.000 1.280 30 Q HN 0.745 nan 8.270 nan 0.000 0.441 31 Y N 1.292 121.599 120.300 0.011 0.000 2.497 31 Y HA 0.034 4.584 4.550 0.000 0.000 0.334 31 Y C 1.156 177.090 175.900 0.057 0.000 1.199 31 Y CA 0.484 58.617 58.100 0.055 0.000 1.425 31 Y CB 0.926 39.463 38.460 0.128 0.000 1.291 31 Y HN 0.544 nan 8.280 nan 0.000 0.562 32 T N -0.695 113.997 114.554 0.231 0.000 2.899 32 T HA 0.355 4.706 4.350 0.000 0.000 0.295 32 T C 1.246 176.064 174.700 0.197 0.000 1.033 32 T CA -0.401 61.790 62.100 0.152 0.000 1.084 32 T CB 1.451 70.385 68.868 0.111 0.000 0.979 32 T HN 0.796 nan 8.240 nan 0.000 0.532 33 A N 0.697 123.604 122.820 0.144 0.000 1.948 33 A HA -0.142 4.178 4.320 0.000 0.000 0.220 33 A C 2.312 180.004 177.584 0.181 0.000 1.177 33 A CA 1.966 54.108 52.037 0.175 0.000 0.636 33 A CB -1.054 18.011 19.000 0.109 0.000 0.815 33 A HN 1.027 nan 8.150 nan 0.000 0.449 34 E N -0.721 119.550 120.200 0.119 0.000 2.028 34 E HA -0.233 4.117 4.350 0.000 0.000 0.191 34 E C 2.115 178.753 176.600 0.062 0.000 0.988 34 E CA 1.321 57.767 56.400 0.077 0.000 0.799 34 E CB -0.161 29.574 29.700 0.058 0.000 0.755 34 E HN 0.769 nan 8.360 nan 0.000 0.447 35 E N -0.499 119.764 120.200 0.105 0.000 2.077 35 E HA -0.242 4.108 4.350 0.000 0.000 0.193 35 E C 2.048 178.643 176.600 -0.009 0.000 0.989 35 E CA 1.206 57.662 56.400 0.093 0.000 0.800 35 E CB -0.285 29.553 29.700 0.230 0.000 0.746 35 E HN 0.326 nan 8.360 nan 0.000 0.452 36 Y N 1.492 121.785 120.300 -0.011 0.000 2.128 36 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 36 Y C 2.295 178.139 175.900 -0.093 0.000 1.154 36 Y CA 2.411 60.439 58.100 -0.120 0.000 1.149 36 Y CB -0.549 37.895 38.460 -0.027 0.000 0.976 36 Y HN 0.071 nan 8.280 nan 0.000 0.505 37 Q N 0.068 119.611 119.800 -0.429 0.000 2.079 37 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 37 Q C 2.381 178.180 176.000 -0.336 0.000 0.974 37 Q CA 1.513 57.056 55.803 -0.434 0.000 0.840 37 Q CB -0.374 28.317 28.738 -0.078 0.000 0.898 37 Q HN 0.628 nan 8.270 nan 0.000 0.430 38 A N 0.814 123.505 122.820 -0.216 0.000 1.902 38 A HA -0.169 4.151 4.320 0.000 0.000 0.217 38 A C 1.976 179.425 177.584 -0.225 0.000 1.181 38 A CA 1.314 53.249 52.037 -0.169 0.000 0.623 38 A CB -0.611 18.326 19.000 -0.104 0.000 0.818 38 A HN 0.462 nan 8.150 nan 0.000 0.443 39 I N -1.104 119.293 120.570 -0.289 0.000 2.252 39 I HA -0.223 3.947 4.170 0.000 0.000 0.245 39 I C 2.772 178.703 176.117 -0.310 0.000 1.102 39 I CA 1.024 62.141 61.300 -0.304 0.000 1.385 39 I CB -0.330 37.479 38.000 -0.318 0.000 1.064 39 I HN 0.312 nan 8.210 nan 0.000 0.414 40 Q N 1.292 120.827 119.800 -0.442 0.000 2.112 40 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 40 Q C 2.162 178.032 176.000 -0.217 0.000 0.987 40 Q CA 1.833 57.426 55.803 -0.350 0.000 0.858 40 Q CB -0.135 28.299 28.738 -0.507 0.000 0.905 40 Q HN 0.495 nan 8.270 nan 0.000 0.420 41 K N -0.431 119.838 120.400 -0.218 0.000 2.001 41 K HA -0.044 4.277 4.320 0.000 0.000 0.208 41 K C 2.058 178.577 176.600 -0.136 0.000 1.048 41 K CA 1.088 57.287 56.287 -0.146 0.000 0.932 41 K CB -0.202 32.221 32.500 -0.128 0.000 0.715 41 K HN 0.149 nan 8.250 nan 0.000 0.437 42 A N 1.406 124.131 122.820 -0.159 0.000 1.978 42 A HA -0.141 4.179 4.320 0.000 0.000 0.220 42 A C 2.069 179.555 177.584 -0.163 0.000 1.170 42 A CA 1.280 53.224 52.037 -0.156 0.000 0.636 42 A CB -0.679 18.211 19.000 -0.183 0.000 0.810 42 A HN 0.186 nan 8.150 nan 0.000 0.448 43 L N -1.117 120.006 121.223 -0.167 0.000 2.191 43 L HA -0.168 4.172 4.340 0.000 0.000 0.212 43 L C 2.742 179.546 176.870 -0.111 0.000 1.103 43 L CA 1.026 55.783 54.840 -0.137 0.000 0.769 43 L CB -0.399 41.610 42.059 -0.084 0.000 0.908 43 L HN 0.381 nan 8.230 nan 0.000 0.438 44 R N -0.131 120.309 120.500 -0.100 0.000 2.148 44 R HA -0.071 4.269 4.340 0.000 0.000 0.227 44 R C 0.584 176.829 176.300 -0.091 0.000 1.103 44 R CA 0.349 56.399 56.100 -0.084 0.000 0.983 44 R CB -0.207 30.052 30.300 -0.068 0.000 0.874 44 R HN 0.498 nan 8.270 nan 0.000 0.451 45 Q N 1.503 121.244 119.800 -0.098 0.000 2.315 45 Q HA -0.005 4.335 4.340 0.000 0.000 0.289 45 Q C -0.181 175.751 176.000 -0.113 0.000 1.044 45 Q CA 0.493 56.243 55.803 -0.089 0.000 0.920 45 Q CB 0.497 29.182 28.738 -0.089 0.000 1.214 45 Q HN 0.071 nan 8.270 nan 0.000 0.392 46 R N 2.009 122.462 120.500 -0.078 0.000 2.528 46 R HA 0.431 4.771 4.340 0.000 0.000 0.271 46 R C -0.077 176.199 176.300 -0.040 0.000 1.056 46 R CA -0.551 55.482 56.100 -0.112 0.000 1.117 46 R CB 0.447 30.751 30.300 0.007 0.000 1.085 46 R HN 0.540 nan 8.270 nan 0.000 0.530 47 L N -0.305 120.888 121.223 -0.050 0.000 2.343 47 L HA 0.540 4.880 4.340 0.000 0.000 0.275 47 L C 0.943 177.964 176.870 0.251 0.000 1.056 47 L CA -0.977 53.879 54.840 0.026 0.000 0.804 47 L CB 0.677 42.580 42.059 -0.259 0.000 1.203 47 L HN 0.587 nan 8.230 nan 0.000 0.440 48 G N 1.058 110.031 108.800 0.288 0.000 2.684 48 G HA2 0.251 4.211 3.960 0.000 0.000 0.255 48 G HA3 0.251 4.211 3.960 0.000 0.000 0.255 48 G C -1.817 173.195 174.900 0.187 0.000 1.219 48 G CA -0.891 44.335 45.100 0.209 0.000 0.901 48 G HN 0.579 nan 8.290 nan 0.000 0.548 49 P HA -0.080 nan 4.420 nan 0.000 0.219 49 P C 1.655 178.945 177.300 -0.016 0.000 1.146 49 P CA 1.171 64.278 63.100 0.012 0.000 0.808 49 P CB 0.179 31.864 31.700 -0.025 0.000 0.779 50 E N -1.388 118.775 120.200 -0.063 0.000 2.463 50 E HA -0.184 4.166 4.350 0.000 0.000 0.201 50 E C 1.014 177.430 176.600 -0.308 0.000 1.045 50 E CA 1.242 57.524 56.400 -0.196 0.000 0.872 50 E CB -1.004 28.535 29.700 -0.269 0.000 0.797 50 E HN 0.433 nan 8.360 nan 0.000 0.538 51 Y N 0.573 120.848 120.300 -0.041 0.000 2.522 51 Y HA 0.167 4.717 4.550 0.000 0.000 0.277 51 Y C 1.210 177.052 175.900 -0.097 0.000 1.104 51 Y CA -0.390 57.671 58.100 -0.065 0.000 1.260 51 Y CB 0.553 38.986 38.460 -0.046 0.000 1.151 51 Y HN -0.091 nan 8.280 nan 0.000 0.539 52 I N 1.478 122.088 120.570 0.068 0.000 2.441 52 I HA 0.167 4.337 4.170 0.000 0.000 0.287 52 I C 0.447 176.477 176.117 -0.145 0.000 1.049 52 I CA -0.231 61.051 61.300 -0.031 0.000 1.381 52 I CB 0.365 38.378 38.000 0.022 0.000 1.409 52 I HN 0.027 nan 8.210 nan 0.000 0.523 53 S N 4.173 119.680 115.700 -0.321 0.000 2.709 53 S HA 0.910 5.381 4.470 0.000 0.000 0.302 53 S C -0.376 173.979 174.600 -0.410 0.000 1.127 53 S CA -0.685 57.287 58.200 -0.380 0.000 0.905 53 S CB 2.290 65.209 63.200 -0.468 0.000 1.151 53 S HN 0.716 nan 8.310 nan 0.000 0.510 54 S N -0.338 115.269 115.700 -0.155 0.000 2.607 54 S HA 0.888 5.358 4.470 0.000 0.000 0.273 54 S C -0.953 173.792 174.600 0.242 0.000 1.148 54 S CA -1.220 57.037 58.200 0.094 0.000 0.833 54 S CB 1.680 64.912 63.200 0.052 0.000 1.130 54 S HN 1.235 nan 8.310 nan 0.000 0.470 55 R N -0.271 120.385 120.500 0.260 0.000 2.817 55 R HA 0.690 5.030 4.340 0.000 0.000 0.268 55 R C -1.277 175.085 176.300 0.103 0.000 1.027 55 R CA -1.118 55.087 56.100 0.175 0.000 0.928 55 R CB 0.813 31.207 30.300 0.157 0.000 1.228 55 R HN 0.479 nan 8.270 nan 0.000 0.469 56 M N 1.902 121.544 119.600 0.070 0.000 2.084 56 M HA 0.387 4.867 4.480 0.000 0.000 0.351 56 M C -0.146 176.179 176.300 0.041 0.000 1.240 56 M CA -0.713 54.618 55.300 0.051 0.000 1.083 56 M CB 0.999 33.624 32.600 0.041 0.000 1.593 56 M HN 0.890 nan 8.290 nan 0.000 0.463 57 A N 3.045 125.889 122.820 0.039 0.000 2.313 57 A HA 0.572 4.892 4.320 0.000 0.000 0.261 57 A C 1.356 178.958 177.584 0.029 0.000 1.090 57 A CA 0.166 52.222 52.037 0.031 0.000 0.807 57 A CB -0.131 18.887 19.000 0.030 0.000 1.055 57 A HN 0.981 nan 8.150 nan 0.000 0.492 58 G N 0.327 109.145 108.800 0.029 0.000 2.442 58 G HA2 -0.026 3.934 3.960 0.000 0.000 0.219 58 G HA3 -0.026 3.934 3.960 0.000 0.000 0.219 58 G C 1.180 176.094 174.900 0.024 0.000 1.141 58 G CA 1.096 46.214 45.100 0.029 0.000 0.763 58 G HN 1.333 nan 8.290 nan 0.000 0.554 59 G N 0.086 108.898 108.800 0.021 0.000 3.094 59 G HA2 0.371 4.331 3.960 0.000 0.000 0.208 59 G HA3 0.371 4.331 3.960 0.000 0.000 0.208 59 G C 1.207 176.117 174.900 0.018 0.000 1.189 59 G CA 0.456 45.566 45.100 0.017 0.000 0.856 59 G HN 1.343 nan 8.290 nan 0.000 0.510 60 G N -0.196 108.616 108.800 0.021 0.000 2.305 60 G HA2 -0.232 3.728 3.960 0.000 0.000 0.287 60 G HA3 -0.232 3.728 3.960 0.000 0.000 0.287 60 G C 0.127 175.039 174.900 0.021 0.000 1.036 60 G CA 0.555 45.668 45.100 0.020 0.000 0.887 60 G HN 1.061 nan 8.290 nan 0.000 0.505 61 Q N -1.108 118.707 119.800 0.024 0.000 2.356 61 Q HA 0.664 5.004 4.340 0.000 0.000 0.270 61 Q C -0.085 175.935 176.000 0.034 0.000 1.058 61 Q CA -1.238 54.580 55.803 0.025 0.000 0.802 61 Q CB 2.109 30.860 28.738 0.022 0.000 1.303 61 Q HN 0.176 nan 8.270 nan 0.000 0.444 62 K N 1.575 121.996 120.400 0.035 0.000 2.489 62 K HA 0.192 4.512 4.320 0.000 0.000 0.278 62 K C -1.149 175.487 176.600 0.060 0.000 1.000 62 K CA 0.007 56.322 56.287 0.046 0.000 1.012 62 K CB 0.601 33.121 32.500 0.035 0.000 0.903 62 K HN 0.537 nan 8.250 nan 0.000 0.485 63 V N 5.053 125.021 119.914 0.090 0.000 2.525 63 V HA 0.184 4.305 4.120 0.000 0.000 0.299 63 V C -0.427 175.780 176.094 0.188 0.000 1.034 63 V CA -0.999 61.370 62.300 0.116 0.000 0.863 63 V CB 1.471 33.356 31.823 0.102 0.000 0.999 63 V HN 0.908 nan 8.190 nan 0.000 0.423 64 C N 5.439 124.834 119.300 0.159 0.000 2.405 64 C HA 0.880 5.340 4.460 0.000 0.000 0.365 64 C C -0.233 174.907 174.990 0.250 0.000 1.233 64 C CA -0.556 58.552 59.018 0.150 0.000 2.230 64 C CB 0.037 27.828 27.740 0.085 0.000 2.443 64 C HN 0.949 nan 8.230 nan 0.000 0.556 65 Y N -0.482 119.846 120.300 0.046 0.000 2.713 65 Y HA 0.784 5.334 4.550 0.000 0.000 0.335 65 Y C -1.422 174.500 175.900 0.037 0.000 1.222 65 Y CA -1.515 56.608 58.100 0.037 0.000 1.061 65 Y CB 0.452 38.929 38.460 0.029 0.000 1.314 65 Y HN 0.488 nan 8.280 nan 0.000 0.453 66 I N 2.073 122.704 120.570 0.102 0.000 2.441 66 I HA 0.333 4.503 4.170 0.000 0.000 0.295 66 I C -0.571 175.612 176.117 0.110 0.000 0.994 66 I CA -0.901 60.397 61.300 -0.003 0.000 1.144 66 I CB 1.856 39.864 38.000 0.012 0.000 1.314 66 I HN 0.605 nan 8.210 nan 0.000 0.445 67 E N 3.487 123.682 120.200 -0.007 0.000 2.360 67 E HA 0.098 4.448 4.350 0.000 0.000 0.269 67 E C 1.102 177.673 176.600 -0.049 0.000 1.022 67 E CA 0.032 56.460 56.400 0.048 0.000 0.887 67 E CB 1.207 30.882 29.700 -0.041 0.000 0.990 67 E HN 0.867 nan 8.360 nan 0.000 0.426 68 G N 3.366 112.206 108.800 0.067 0.000 2.556 68 G HA2 -0.367 3.593 3.960 0.000 0.000 0.220 68 G HA3 -0.367 3.593 3.960 0.000 0.000 0.220 68 G C 1.274 176.206 174.900 0.053 0.000 1.156 68 G CA 1.487 46.625 45.100 0.063 0.000 0.766 68 G HN 0.845 nan 8.290 nan 0.000 0.583 69 H N 0.128 119.249 119.070 0.086 0.000 2.456 69 H HA 0.103 4.659 4.556 0.000 0.000 0.296 69 H C 2.338 177.718 175.328 0.085 0.000 1.079 69 H CA 1.078 57.176 56.048 0.084 0.000 1.322 69 H CB -0.260 29.546 29.762 0.073 0.000 1.388 69 H HN 0.295 nan 8.280 nan 0.000 0.538 70 R N 0.698 120.960 120.500 -0.397 0.000 2.073 70 R HA -0.000 4.340 4.340 0.000 0.000 0.229 70 R C 2.623 178.912 176.300 -0.019 0.000 1.120 70 R CA 1.035 57.050 56.100 -0.141 0.000 0.967 70 R CB -0.266 29.967 30.300 -0.111 0.000 0.862 70 R HN 0.220 nan 8.270 nan 0.000 0.436 71 V N 1.715 121.595 119.914 -0.057 0.000 2.343 71 V HA -0.219 3.901 4.120 0.000 0.000 0.247 71 V C 2.384 178.417 176.094 -0.102 0.000 1.051 71 V CA 1.556 63.807 62.300 -0.081 0.000 1.036 71 V CB -0.399 31.381 31.823 -0.071 0.000 0.654 71 V HN 0.222 nan 8.190 nan 0.000 0.451 72 I N 0.468 121.031 120.570 -0.011 0.000 2.226 72 I HA -0.230 3.940 4.170 0.000 0.000 0.245 72 I C 2.326 178.493 176.117 0.083 0.000 1.100 72 I CA 1.484 62.824 61.300 0.066 0.000 1.374 72 I CB -0.426 37.702 38.000 0.213 0.000 1.057 72 I HN 0.362 nan 8.210 nan 0.000 0.413 73 N N 0.631 119.387 118.700 0.094 0.000 2.270 73 N HA -0.074 4.666 4.740 0.000 0.000 0.181 73 N C 1.929 177.456 175.510 0.028 0.000 1.016 73 N CA 1.006 54.118 53.050 0.103 0.000 0.870 73 N CB -0.252 38.311 38.487 0.126 0.000 0.979 73 N HN 0.315 nan 8.380 nan 0.000 0.431 74 L N 0.639 121.840 121.223 -0.036 0.000 2.017 74 L HA -0.138 4.202 4.340 0.000 0.000 0.208 74 L C 2.358 179.095 176.870 -0.221 0.000 1.073 74 L CA 1.233 55.996 54.840 -0.128 0.000 0.745 74 L CB -0.428 41.511 42.059 -0.200 0.000 0.894 74 L HN 0.114 nan 8.230 nan 0.000 0.432 75 A N -0.030 122.609 122.820 -0.301 0.000 1.877 75 A HA -0.217 4.103 4.320 0.000 0.000 0.216 75 A C 2.048 179.495 177.584 -0.228 0.000 1.186 75 A CA 1.888 53.621 52.037 -0.507 0.000 0.620 75 A CB -0.588 17.661 19.000 -1.252 0.000 0.822 75 A HN 0.443 nan 8.150 nan 0.000 0.443 76 N N -0.008 118.737 118.700 0.076 0.000 2.120 76 N HA -0.121 4.619 4.740 0.000 0.000 0.188 76 N C 1.517 177.142 175.510 0.192 0.000 1.024 76 N CA 1.385 54.654 53.050 0.365 0.000 0.852 76 N CB -0.292 38.434 38.487 0.398 0.000 1.003 76 N HN 0.467 nan 8.380 nan 0.000 0.424 77 E N 0.264 120.498 120.200 0.057 0.000 2.216 77 E HA -0.070 4.280 4.350 0.000 0.000 0.192 77 E C 1.805 178.345 176.600 -0.101 0.000 0.988 77 E CA 0.352 56.757 56.400 0.008 0.000 0.834 77 E CB -0.136 29.561 29.700 -0.004 0.000 0.772 77 E HN 0.279 nan 8.360 nan 0.000 0.479 78 M N -0.615 118.820 119.600 -0.274 0.000 2.193 78 M HA -0.022 4.458 4.480 0.000 0.000 0.265 78 M C 1.003 176.960 176.300 -0.572 0.000 1.071 78 M CA 1.475 56.428 55.300 -0.578 0.000 1.140 78 M CB 0.015 31.990 32.600 -1.042 0.000 1.369 78 M HN -0.015 nan 8.290 nan 0.000 0.423 79 F N -0.287 119.669 119.950 0.010 0.000 2.706 79 F HA 0.591 5.118 4.527 0.000 0.000 0.308 79 F C 1.066 176.970 175.800 0.173 0.000 1.095 79 F CA 0.062 58.127 58.000 0.108 0.000 1.244 79 F CB -0.235 38.859 39.000 0.157 0.000 1.063 79 F HN 0.207 nan 8.300 nan 0.000 0.582 80 G N 0.448 109.442 108.800 0.322 0.000 2.712 80 G HA2 -0.270 3.690 3.960 0.000 0.000 0.686 80 G HA3 -0.270 3.690 3.960 0.000 0.000 0.686 80 G C 0.181 175.255 174.900 0.290 0.000 1.181 80 G CA -0.407 44.833 45.100 0.232 0.000 0.762 80 G HN 0.386 nan 8.290 nan 0.000 0.641 81 Y N -0.279 120.173 120.300 0.252 0.000 2.315 81 Y HA -0.102 4.448 4.550 0.000 0.000 0.288 81 Y C 1.801 177.755 175.900 0.090 0.000 1.154 81 Y CA 1.869 60.090 58.100 0.201 0.000 1.229 81 Y CB -0.238 38.294 38.460 0.120 0.000 0.980 81 Y HN 0.696 nan 8.280 nan 0.000 0.540 82 N N -0.457 117.859 118.700 -0.639 0.000 2.273 82 N HA 0.266 5.006 4.740 0.000 0.000 0.231 82 N C 1.271 176.794 175.510 0.022 0.000 1.134 82 N CA 0.207 53.022 53.050 -0.392 0.000 0.856 82 N CB 0.339 38.457 38.487 -0.615 0.000 1.068 82 N HN 0.333 nan 8.380 nan 0.000 0.510 83 G N 0.129 109.040 108.800 0.184 0.000 3.044 83 G HA2 0.098 4.059 3.960 0.000 0.000 0.223 83 G HA3 0.098 4.059 3.960 0.000 0.000 0.223 83 G C -0.300 174.873 174.900 0.456 0.000 1.123 83 G CA -0.400 44.903 45.100 0.338 0.000 0.765 83 G HN 0.490 nan 8.290 nan 0.000 0.546 84 W N -1.129 120.321 121.300 0.250 0.000 3.083 84 W HA 0.802 5.462 4.660 0.000 0.000 0.333 84 W C -1.237 175.361 176.519 0.132 0.000 1.217 84 W CA -1.641 55.797 57.345 0.155 0.000 1.170 84 W CB 1.036 30.470 29.460 -0.043 0.000 1.437 84 W HN 0.205 nan 8.180 nan 0.000 0.557 85 A N 2.375 125.243 122.820 0.079 0.000 2.593 85 A HA 0.852 5.172 4.320 0.000 0.000 0.290 85 A C -1.461 176.210 177.584 0.145 0.000 1.126 85 A CA -0.648 51.216 52.037 -0.289 0.000 0.695 85 A CB 2.070 20.731 19.000 -0.565 0.000 1.290 85 A HN 1.288 nan 8.150 nan 0.000 0.414 86 H N -0.767 118.252 119.070 -0.085 0.000 3.046 86 H HA 0.818 5.374 4.556 0.000 0.000 0.363 86 H C -1.243 174.099 175.328 0.024 0.000 1.203 86 H CA -0.075 56.027 56.048 0.090 0.000 1.169 86 H CB 1.324 31.234 29.762 0.247 0.000 1.851 86 H HN 1.205 nan 8.280 nan 0.000 0.546 87 S N 1.891 117.587 115.700 -0.006 0.000 2.627 87 S HA 0.607 5.077 4.470 0.000 0.000 0.283 87 S C -0.645 173.990 174.600 0.058 0.000 1.127 87 S CA -1.010 57.144 58.200 -0.078 0.000 0.863 87 S CB 1.663 64.829 63.200 -0.057 0.000 1.121 87 S HN 0.546 nan 8.310 nan 0.000 0.479 88 I N 2.780 123.372 120.570 0.037 0.000 2.307 88 I HA 0.201 4.371 4.170 0.000 0.000 0.287 88 I C 1.632 177.798 176.117 0.081 0.000 1.054 88 I CA -0.470 60.884 61.300 0.089 0.000 1.218 88 I CB 1.233 39.274 38.000 0.068 0.000 1.398 88 I HN 1.021 nan 8.210 nan 0.000 0.475 89 T N 1.985 116.608 114.554 0.115 0.000 2.867 89 T HA -0.106 4.244 4.350 0.000 0.000 0.268 89 T C 0.686 175.431 174.700 0.075 0.000 1.057 89 T CA 0.866 63.011 62.100 0.075 0.000 1.136 89 T CB 0.123 69.032 68.868 0.068 0.000 0.874 89 T HN 0.622 nan 8.240 nan 0.000 0.466 90 Q N -0.431 119.464 119.800 0.160 0.000 2.617 90 Q HA 0.307 4.647 4.340 0.000 0.000 0.270 90 Q C -2.345 173.800 176.000 0.242 0.000 0.967 90 Q CA -0.655 55.243 55.803 0.158 0.000 0.887 90 Q CB 1.806 30.599 28.738 0.091 0.000 1.516 90 Q HN 0.410 nan 8.270 nan 0.000 0.395 91 Q N 2.751 122.637 119.800 0.143 0.000 2.292 91 Q HA 0.448 4.788 4.340 0.000 0.000 0.270 91 Q C -1.812 174.232 176.000 0.073 0.000 1.024 91 Q CA -0.489 55.371 55.803 0.095 0.000 0.768 91 Q CB 1.583 30.336 28.738 0.025 0.000 1.250 91 Q HN 0.590 nan 8.270 nan 0.000 0.447 92 N N 3.455 122.200 118.700 0.076 0.000 2.354 92 N HA 0.281 5.021 4.740 0.000 0.000 0.287 92 N C -1.386 174.114 175.510 -0.017 0.000 1.016 92 N CA -0.250 52.834 53.050 0.058 0.000 0.871 92 N CB 1.960 40.528 38.487 0.135 0.000 1.299 92 N HN 0.384 nan 8.380 nan 0.000 0.482 93 V N 4.052 123.946 119.914 -0.034 0.000 2.405 93 V HA 0.053 4.173 4.120 0.000 0.000 0.264 93 V C 0.918 176.991 176.094 -0.035 0.000 1.048 93 V CA -0.164 62.082 62.300 -0.090 0.000 0.966 93 V CB 0.993 32.765 31.823 -0.085 0.000 1.015 93 V HN 0.646 nan 8.190 nan 0.000 0.477 94 D N 4.216 124.584 120.400 -0.054 0.000 2.149 94 D HA 0.046 4.686 4.640 0.000 0.000 0.201 94 D C 0.140 176.594 176.300 0.257 0.000 0.972 94 D CA 1.618 55.695 54.000 0.130 0.000 0.835 94 D CB 0.172 41.143 40.800 0.284 0.000 0.966 94 D HN 0.600 nan 8.370 nan 0.000 0.476 95 F N -3.110 116.891 119.950 0.085 0.000 2.746 95 F HA 0.445 4.972 4.527 0.000 0.000 0.311 95 F C -1.822 174.035 175.800 0.095 0.000 1.135 95 F CA -1.359 56.695 58.000 0.090 0.000 0.954 95 F CB 0.999 40.063 39.000 0.107 0.000 1.276 95 F HN -0.377 nan 8.300 nan 0.000 0.440 96 V N 2.596 122.688 119.914 0.296 0.000 2.385 96 V HA 0.392 4.512 4.120 0.000 0.000 0.277 96 V C -1.377 174.955 176.094 0.396 0.000 1.012 96 V CA -0.424 62.023 62.300 0.245 0.000 0.832 96 V CB 1.173 33.052 31.823 0.093 0.000 1.028 96 V HN 0.744 nan 8.190 nan 0.000 0.436 97 D N 3.610 124.331 120.400 0.535 0.000 2.192 97 D HA 0.542 5.182 4.640 0.000 0.000 0.246 97 D C -0.516 176.050 176.300 0.443 0.000 1.042 97 D CA -0.310 53.948 54.000 0.430 0.000 0.847 97 D CB 2.869 43.877 40.800 0.346 0.000 1.186 97 D HN 0.392 nan 8.370 nan 0.000 0.461 98 L N 2.195 123.564 121.223 0.244 0.000 2.295 98 L HA 0.367 4.707 4.340 0.000 0.000 0.281 98 L C -0.095 176.790 176.870 0.025 0.000 1.018 98 L CA 0.021 54.850 54.840 -0.019 0.000 0.841 98 L CB 0.408 42.395 42.059 -0.120 0.000 1.218 98 L HN 0.277 nan 8.230 nan 0.000 0.424 99 N N 3.222 121.976 118.700 0.090 0.000 2.184 99 N HA 0.226 4.966 4.740 0.000 0.000 0.206 99 N C -0.322 175.188 175.510 -0.001 0.000 1.151 99 N CA -0.019 53.039 53.050 0.014 0.000 0.878 99 N CB 0.385 38.799 38.487 -0.121 0.000 1.014 99 N HN 0.720 nan 8.380 nan 0.000 0.512 100 N N -1.267 117.430 118.700 -0.005 0.000 2.451 100 N HA 0.026 4.766 4.740 0.000 0.000 0.233 100 N C 0.535 176.001 175.510 -0.072 0.000 1.718 100 N CA -0.154 52.885 53.050 -0.018 0.000 1.506 100 N CB 0.036 38.537 38.487 0.023 0.000 1.111 100 N HN -0.030 nan 8.380 nan 0.000 1.023 101 G N 0.335 109.086 108.800 -0.083 0.000 3.596 101 G HA2 0.323 4.283 3.960 0.000 0.000 0.274 101 G HA3 0.323 4.283 3.960 0.000 0.000 0.274 101 G C -0.199 174.561 174.900 -0.233 0.000 1.007 101 G CA -0.048 44.967 45.100 -0.141 0.000 0.825 101 G HN 0.100 nan 8.290 nan 0.000 0.508 102 K N 0.032 120.305 120.400 -0.210 0.000 2.281 102 K HA 0.645 4.965 4.320 0.000 0.000 0.242 102 K C -1.411 174.950 176.600 -0.398 0.000 0.971 102 K CA -0.764 55.376 56.287 -0.245 0.000 0.834 102 K CB 2.048 34.494 32.500 -0.091 0.000 1.181 102 K HN 0.015 nan 8.250 nan 0.000 0.435 103 F N 1.221 121.046 119.950 -0.207 0.000 2.443 103 F HA 0.355 4.882 4.527 0.000 0.000 0.335 103 F C -0.499 174.964 175.800 -0.561 0.000 1.104 103 F CA -0.636 57.252 58.000 -0.186 0.000 1.013 103 F CB 0.955 39.902 39.000 -0.088 0.000 1.136 103 F HN 0.321 nan 8.300 nan 0.000 0.470 104 Y N 2.059 122.555 120.300 0.326 0.000 2.328 104 Y HA 0.621 5.171 4.550 0.000 0.000 0.333 104 Y C -0.643 175.469 175.900 0.353 0.000 0.958 104 Y CA -1.107 57.186 58.100 0.323 0.000 1.167 104 Y CB 1.594 40.248 38.460 0.324 0.000 1.151 104 Y HN 0.193 nan 8.280 nan 0.000 0.470 105 V N 2.460 122.463 119.914 0.149 0.000 2.638 105 V HA 0.811 4.931 4.120 0.000 0.000 0.306 105 V C 0.009 175.818 176.094 -0.475 0.000 1.052 105 V CA -0.915 61.239 62.300 -0.242 0.000 0.885 105 V CB 2.047 33.769 31.823 -0.170 0.000 0.999 105 V HN 0.893 nan 8.190 nan 0.000 0.424 106 G N 3.077 111.199 108.800 -1.129 0.000 2.574 106 G HA2 0.652 4.612 3.960 0.000 0.000 0.306 106 G HA3 0.652 4.612 3.960 0.000 0.000 0.306 106 G C -1.300 173.226 174.900 -0.624 0.000 1.334 106 G CA -0.440 44.268 45.100 -0.652 0.000 0.954 106 G HN 0.541 nan 8.290 nan 0.000 0.500 107 V N 1.639 121.068 119.914 -0.808 0.000 2.735 107 V HA 0.612 4.732 4.120 0.000 0.000 0.310 107 V C 0.181 175.690 176.094 -0.976 0.000 1.061 107 V CA -0.833 61.061 62.300 -0.676 0.000 0.913 107 V CB 1.711 33.291 31.823 -0.405 0.000 1.005 107 V HN 1.131 nan 8.190 nan 0.000 0.428 108 C N 2.445 121.428 119.300 -0.529 0.000 2.561 108 C HA 1.029 5.489 4.460 0.000 0.000 0.319 108 C C -0.025 174.811 174.990 -0.255 0.000 1.198 108 C CA -0.649 58.137 59.018 -0.388 0.000 1.665 108 C CB 0.689 28.359 27.740 -0.117 0.000 2.258 108 C HN 1.283 nan 8.230 nan 0.000 0.493 109 A N 1.825 124.455 122.820 -0.317 0.000 2.449 109 A HA 0.852 5.172 4.320 0.000 0.000 0.302 109 A C -1.349 176.027 177.584 -0.346 0.000 1.048 109 A CA -0.358 51.572 52.037 -0.178 0.000 0.708 109 A CB 0.787 19.740 19.000 -0.077 0.000 1.274 109 A HN 0.808 nan 8.150 nan 0.000 0.410 110 F N 1.765 121.743 119.950 0.046 0.000 2.388 110 F HA 0.511 5.038 4.527 0.000 0.000 0.358 110 F C 0.075 175.922 175.800 0.078 0.000 1.122 110 F CA -0.513 57.525 58.000 0.063 0.000 1.056 110 F CB 1.983 41.016 39.000 0.054 0.000 1.155 110 F HN 0.257 nan 8.300 nan 0.000 0.461 111 V N 4.457 124.496 119.914 0.208 0.000 2.417 111 V HA 0.487 4.607 4.120 0.000 0.000 0.291 111 V C -0.152 176.081 176.094 0.232 0.000 1.024 111 V CA -0.951 61.477 62.300 0.214 0.000 0.861 111 V CB 1.761 33.701 31.823 0.196 0.000 0.985 111 V HN 0.642 nan 8.190 nan 0.000 0.436 112 R N 2.996 123.635 120.500 0.232 0.000 2.295 112 R HA 0.704 5.044 4.340 0.000 0.000 0.324 112 R C -1.199 175.279 176.300 0.297 0.000 0.968 112 R CA -0.324 55.916 56.100 0.233 0.000 0.837 112 R CB 1.817 32.206 30.300 0.148 0.000 1.133 112 R HN 0.592 nan 8.270 nan 0.000 0.450 113 V N 4.053 124.185 119.914 0.362 0.000 2.581 113 V HA 0.464 4.584 4.120 0.000 0.000 0.303 113 V C -1.081 175.297 176.094 0.473 0.000 1.041 113 V CA -0.388 62.190 62.300 0.464 0.000 0.907 113 V CB 1.869 34.020 31.823 0.545 0.000 0.994 113 V HN 0.878 nan 8.190 nan 0.000 0.442 114 Q N 3.779 123.856 119.800 0.462 0.000 2.423 114 Q HA 0.557 4.897 4.340 0.000 0.000 0.278 114 Q C -2.004 174.247 176.000 0.418 0.000 1.097 114 Q CA -0.857 55.211 55.803 0.441 0.000 0.809 114 Q CB 2.205 31.189 28.738 0.411 0.000 1.391 114 Q HN 0.710 nan 8.270 nan 0.000 0.428 115 L N 2.487 123.833 121.223 0.205 0.000 2.387 115 L HA 0.311 4.651 4.340 0.000 0.000 0.266 115 L C 1.219 177.862 176.870 -0.377 0.000 1.059 115 L CA 0.131 54.959 54.840 -0.021 0.000 0.801 115 L CB 1.139 43.140 42.059 -0.097 0.000 1.223 115 L HN 0.771 nan 8.230 nan 0.000 0.456 116 K N -0.800 119.238 120.400 -0.602 0.000 2.360 116 K HA -0.188 4.132 4.320 0.000 0.000 0.201 116 K C 0.770 176.919 176.600 -0.752 0.000 1.046 116 K CA 1.482 57.071 56.287 -1.163 0.000 0.940 116 K CB -0.032 32.110 32.500 -0.597 0.000 0.748 116 K HN 0.498 nan 8.250 nan 0.000 0.465 117 D N 0.372 120.483 120.400 -0.482 0.000 2.178 117 D HA -0.076 4.564 4.640 0.000 0.000 0.202 117 D C 1.390 177.590 176.300 -0.167 0.000 0.974 117 D CA 1.952 55.787 54.000 -0.274 0.000 0.841 117 D CB 0.074 40.876 40.800 0.004 0.000 0.953 117 D HN 0.504 nan 8.370 nan 0.000 0.478 118 G N -0.681 108.028 108.800 -0.152 0.000 2.213 118 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 118 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 118 G C 0.389 175.383 174.900 0.156 0.000 0.992 118 G CA 0.530 45.624 45.100 -0.010 0.000 0.632 118 G HN 0.654 nan 8.290 nan 0.000 0.511 119 S N 0.336 116.097 115.700 0.101 0.000 2.579 119 S HA 0.682 5.152 4.470 0.000 0.000 0.275 119 S C -0.176 174.506 174.600 0.137 0.000 1.345 119 S CA 0.599 58.824 58.200 0.042 0.000 1.031 119 S CB 1.134 64.361 63.200 0.045 0.000 0.892 119 S HN 1.869 nan 8.310 nan 0.000 0.529 120 Y N -2.060 118.180 120.300 -0.101 0.000 2.689 120 Y HA 0.746 5.296 4.550 0.000 0.000 0.333 120 Y C -1.181 174.464 175.900 -0.425 0.000 1.208 120 Y CA -1.403 56.647 58.100 -0.083 0.000 1.055 120 Y CB 0.818 39.288 38.460 0.016 0.000 1.304 120 Y HN 0.838 nan 8.280 nan 0.000 0.455 121 H N -0.068 119.106 119.070 0.173 0.000 2.954 121 H HA 0.492 5.048 4.556 0.000 0.000 0.361 121 H C -1.695 173.724 175.328 0.152 0.000 1.122 121 H CA -0.938 55.121 56.048 0.020 0.000 1.217 121 H CB 2.525 32.110 29.762 -0.295 0.000 1.776 121 H HN 0.783 nan 8.280 nan 0.000 0.533 122 E N 2.416 122.787 120.200 0.285 0.000 2.266 122 E HA 0.338 4.688 4.350 0.000 0.000 0.268 122 E C -1.503 175.212 176.600 0.191 0.000 0.879 122 E CA -0.719 55.824 56.400 0.238 0.000 0.762 122 E CB 2.083 31.925 29.700 0.238 0.000 1.199 122 E HN 0.536 nan 8.360 nan 0.000 0.422 123 D N 1.563 122.066 120.400 0.173 0.000 2.596 123 D HA 0.344 4.984 4.640 0.000 0.000 0.262 123 D C -1.185 175.154 176.300 0.064 0.000 1.210 123 D CA -0.422 53.651 54.000 0.121 0.000 0.873 123 D CB 2.273 43.106 40.800 0.056 0.000 1.408 123 D HN 0.248 nan 8.370 nan 0.000 0.441 124 V N -0.410 119.478 119.914 -0.043 0.000 2.617 124 V HA 0.922 5.042 4.120 0.000 0.000 0.298 124 V C 0.799 176.798 176.094 -0.159 0.000 1.048 124 V CA -0.657 61.461 62.300 -0.304 0.000 0.964 124 V CB 1.262 32.864 31.823 -0.369 0.000 1.004 124 V HN 0.555 nan 8.190 nan 0.000 0.466 125 G N 1.136 109.821 108.800 -0.191 0.000 2.498 125 G HA2 0.633 4.593 3.960 0.000 0.000 0.312 125 G HA3 0.633 4.593 3.960 0.000 0.000 0.312 125 G C -2.115 172.758 174.900 -0.045 0.000 1.230 125 G CA -0.619 44.436 45.100 -0.076 0.000 0.968 125 G HN 0.636 nan 8.290 nan 0.000 0.481 126 Y N -0.327 119.910 120.300 -0.105 0.000 2.462 126 Y HA 0.638 5.188 4.550 0.000 0.000 0.346 126 Y C 0.298 176.154 175.900 -0.073 0.000 0.976 126 Y CA -0.513 57.532 58.100 -0.092 0.000 1.044 126 Y CB 2.618 41.039 38.460 -0.065 0.000 1.230 126 Y HN 0.781 nan 8.280 nan 0.000 0.455 127 G N 2.933 111.492 108.800 -0.402 0.000 2.590 127 G HA2 0.606 4.566 3.960 0.000 0.000 0.310 127 G HA3 0.606 4.566 3.960 0.000 0.000 0.310 127 G C -2.146 172.649 174.900 -0.174 0.000 1.347 127 G CA -0.662 44.312 45.100 -0.209 0.000 0.963 127 G HN 0.533 nan 8.290 nan 0.000 0.494 128 V N 0.640 120.537 119.914 -0.028 0.000 2.789 128 V HA 0.787 4.907 4.120 0.000 0.000 0.311 128 V C -0.228 175.864 176.094 -0.003 0.000 1.073 128 V CA -0.869 61.447 62.300 0.028 0.000 0.921 128 V CB 2.073 33.980 31.823 0.140 0.000 1.009 128 V HN 0.770 nan 8.190 nan 0.000 0.426 129 S N 3.221 118.915 115.700 -0.009 0.000 2.776 129 S HA 0.555 5.025 4.470 0.000 0.000 0.284 129 S C -1.060 173.518 174.600 -0.038 0.000 1.160 129 S CA -0.530 57.652 58.200 -0.029 0.000 1.051 129 S CB 0.844 64.008 63.200 -0.061 0.000 1.037 129 S HN 0.820 nan 8.310 nan 0.000 0.485 130 E N 2.045 122.217 120.200 -0.048 0.000 2.224 130 E HA 0.582 4.932 4.350 0.000 0.000 0.265 130 E C 0.633 177.086 176.600 -0.244 0.000 0.878 130 E CA -0.512 55.785 56.400 -0.172 0.000 0.759 130 E CB 1.658 31.453 29.700 0.158 0.000 1.164 130 E HN 0.914 nan 8.360 nan 0.000 0.414 131 G N 2.561 111.024 108.800 -0.562 0.000 2.234 131 G HA2 -0.249 3.711 3.960 0.000 0.000 0.235 131 G HA3 -0.249 3.711 3.960 0.000 0.000 0.235 131 G C 0.274 175.094 174.900 -0.134 0.000 0.997 131 G CA -0.349 44.598 45.100 -0.254 0.000 0.623 131 G HN 0.389 nan 8.290 nan 0.000 0.514 132 L N 0.198 121.363 121.223 -0.096 0.000 2.464 132 L HA 0.375 4.715 4.340 0.000 0.000 0.264 132 L C 1.729 178.642 176.870 0.071 0.000 1.199 132 L CA -0.091 54.748 54.840 -0.001 0.000 0.818 132 L CB 0.502 42.569 42.059 0.014 0.000 1.102 132 L HN 0.034 nan 8.230 nan 0.000 0.473 133 K N -0.073 120.384 120.400 0.095 0.000 2.361 133 K HA 0.061 4.381 4.320 0.000 0.000 0.194 133 K C 0.506 177.290 176.600 0.307 0.000 1.032 133 K CA 0.055 56.427 56.287 0.142 0.000 1.048 133 K CB 0.626 33.163 32.500 0.062 0.000 0.842 133 K HN 0.455 nan 8.250 nan 0.000 0.526 134 S N 1.619 117.437 115.700 0.196 0.000 2.465 134 S HA 0.109 4.579 4.470 0.000 0.000 0.279 134 S C 0.909 175.466 174.600 -0.071 0.000 1.201 134 S CA -0.351 57.906 58.200 0.096 0.000 1.053 134 S CB 1.132 64.344 63.200 0.020 0.000 0.953 134 S HN 0.153 nan 8.310 nan 0.000 0.488 135 K N 4.325 124.490 120.400 -0.391 0.000 2.002 135 K HA -0.081 4.239 4.320 0.000 0.000 0.209 135 K C 2.146 178.496 176.600 -0.416 0.000 1.048 135 K CA 1.405 57.129 56.287 -0.938 0.000 0.930 135 K CB -0.492 31.415 32.500 -0.989 0.000 0.714 135 K HN 0.751 nan 8.250 nan 0.000 0.438 136 A N 1.596 124.267 122.820 -0.248 0.000 1.873 136 A HA -0.190 4.130 4.320 0.000 0.000 0.218 136 A C 2.059 179.569 177.584 -0.123 0.000 1.193 136 A CA 1.426 53.371 52.037 -0.154 0.000 0.629 136 A CB -0.747 18.194 19.000 -0.099 0.000 0.826 136 A HN 0.307 nan 8.150 nan 0.000 0.447 137 L N -0.048 121.118 121.223 -0.095 0.000 2.131 137 L HA -0.106 4.234 4.340 0.000 0.000 0.210 137 L C 2.689 179.512 176.870 -0.079 0.000 1.092 137 L CA 2.004 56.804 54.840 -0.067 0.000 0.759 137 L CB -1.502 40.535 42.059 -0.037 0.000 0.903 137 L HN 0.383 nan 8.230 nan 0.000 0.435 138 S N -0.282 115.353 115.700 -0.108 0.000 2.357 138 S HA -0.098 4.372 4.470 0.000 0.000 0.221 138 S C 1.900 176.424 174.600 -0.127 0.000 1.031 138 S CA 0.566 58.702 58.200 -0.107 0.000 0.982 138 S CB -0.077 63.057 63.200 -0.111 0.000 0.853 138 S HN 0.187 nan 8.310 nan 0.000 0.458 139 L N 2.053 123.181 121.223 -0.159 0.000 2.017 139 L HA -0.076 4.264 4.340 0.000 0.000 0.208 139 L C 2.481 179.282 176.870 -0.116 0.000 1.073 139 L CA 1.797 56.548 54.840 -0.148 0.000 0.745 139 L CB -1.337 40.630 42.059 -0.153 0.000 0.894 139 L HN 0.432 nan 8.230 nan 0.000 0.432 140 E N -0.283 119.859 120.200 -0.097 0.000 2.058 140 E HA -0.302 4.048 4.350 0.000 0.000 0.194 140 E C 2.290 178.850 176.600 -0.067 0.000 0.997 140 E CA 1.770 58.127 56.400 -0.073 0.000 0.801 140 E CB -0.077 29.588 29.700 -0.058 0.000 0.746 140 E HN 0.408 nan 8.360 nan 0.000 0.450 141 K N -0.020 120.339 120.400 -0.068 0.000 2.026 141 K HA -0.138 4.182 4.320 0.000 0.000 0.208 141 K C 2.104 178.658 176.600 -0.077 0.000 1.048 141 K CA 1.269 57.521 56.287 -0.059 0.000 0.929 141 K CB -0.242 32.226 32.500 -0.052 0.000 0.713 141 K HN 0.190 nan 8.250 nan 0.000 0.439 142 A N 1.510 124.268 122.820 -0.104 0.000 1.930 142 A HA -0.126 4.194 4.320 0.000 0.000 0.217 142 A C 2.069 179.558 177.584 -0.158 0.000 1.175 142 A CA 1.227 53.178 52.037 -0.144 0.000 0.627 142 A CB -0.388 18.498 19.000 -0.189 0.000 0.815 142 A HN 0.338 nan 8.150 nan 0.000 0.443 143 R N -0.093 120.329 120.500 -0.131 0.000 2.066 143 R HA -0.068 4.272 4.340 0.000 0.000 0.232 143 R C 2.147 178.400 176.300 -0.079 0.000 1.131 143 R CA 1.489 57.521 56.100 -0.113 0.000 0.955 143 R CB -0.324 29.923 30.300 -0.089 0.000 0.851 143 R HN 0.479 nan 8.270 nan 0.000 0.432 144 K N 0.969 121.335 120.400 -0.057 0.000 2.057 144 K HA -0.156 4.164 4.320 0.000 0.000 0.207 144 K C 2.003 178.586 176.600 -0.028 0.000 1.049 144 K CA 1.421 57.691 56.287 -0.028 0.000 0.931 144 K CB -0.033 32.458 32.500 -0.015 0.000 0.714 144 K HN 0.281 nan 8.250 nan 0.000 0.440 145 E N 0.538 120.710 120.200 -0.047 0.000 2.150 145 E HA -0.135 4.215 4.350 0.000 0.000 0.193 145 E C 2.010 178.575 176.600 -0.058 0.000 0.985 145 E CA 0.773 57.146 56.400 -0.044 0.000 0.814 145 E CB -0.042 29.626 29.700 -0.053 0.000 0.752 145 E HN 0.317 nan 8.360 nan 0.000 0.466 146 A N 0.860 123.618 122.820 -0.102 0.000 1.902 146 A HA -0.152 4.168 4.320 0.000 0.000 0.217 146 A C 2.463 180.004 177.584 -0.071 0.000 1.181 146 A CA 1.139 53.097 52.037 -0.131 0.000 0.623 146 A CB -0.607 18.259 19.000 -0.223 0.000 0.818 146 A HN 0.109 nan 8.150 nan 0.000 0.443 147 V N -0.405 119.488 119.914 -0.035 0.000 2.261 147 V HA -0.229 3.891 4.120 0.000 0.000 0.246 147 V C 2.759 178.873 176.094 0.034 0.000 1.047 147 V CA 2.524 64.836 62.300 0.019 0.000 1.015 147 V CB -1.316 30.536 31.823 0.049 0.000 0.642 147 V HN 0.594 nan 8.190 nan 0.000 0.446 148 T N -0.502 114.069 114.554 0.028 0.000 2.759 148 T HA -0.240 4.110 4.350 0.000 0.000 0.269 148 T C 1.714 176.425 174.700 0.019 0.000 1.042 148 T CA 1.899 64.018 62.100 0.032 0.000 1.140 148 T CB -0.395 68.496 68.868 0.039 0.000 0.864 148 T HN 0.573 nan 8.240 nan 0.000 0.455 149 D N 0.662 121.064 120.400 0.004 0.000 2.117 149 D HA -0.029 4.611 4.640 0.000 0.000 0.197 149 D C 2.327 178.630 176.300 0.004 0.000 0.987 149 D CA 1.331 55.332 54.000 0.002 0.000 0.829 149 D CB -0.625 40.171 40.800 -0.007 0.000 0.961 149 D HN 0.384 nan 8.370 nan 0.000 0.460 150 G N 0.211 109.009 108.800 -0.003 0.000 2.408 150 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 150 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 150 G C 1.517 176.442 174.900 0.043 0.000 1.150 150 G CA 0.818 45.920 45.100 0.004 0.000 0.776 150 G HN 0.348 nan 8.290 nan 0.000 0.542 151 L N 0.705 121.955 121.223 0.046 0.000 2.046 151 L HA 0.062 4.402 4.340 0.000 0.000 0.208 151 L C 2.634 179.520 176.870 0.027 0.000 1.077 151 L CA 1.969 56.832 54.840 0.038 0.000 0.747 151 L CB -0.583 41.444 42.059 -0.053 0.000 0.896 151 L HN 0.124 nan 8.230 nan 0.000 0.432 152 K N -0.701 119.706 120.400 0.013 0.000 2.026 152 K HA -0.152 4.168 4.320 0.000 0.000 0.208 152 K C 2.175 178.779 176.600 0.007 0.000 1.048 152 K CA 1.726 58.016 56.287 0.005 0.000 0.929 152 K CB -0.201 32.308 32.500 0.015 0.000 0.713 152 K HN 0.363 nan 8.250 nan 0.000 0.439 153 R N 0.435 120.941 120.500 0.010 0.000 2.081 153 R HA -0.094 4.246 4.340 0.000 0.000 0.235 153 R C 2.422 178.718 176.300 -0.008 0.000 1.131 153 R CA 1.230 57.329 56.100 -0.002 0.000 0.960 153 R CB -0.395 29.905 30.300 -0.001 0.000 0.856 153 R HN 0.186 nan 8.270 nan 0.000 0.436 154 A N 1.279 124.119 122.820 0.032 0.000 1.877 154 A HA -0.146 4.174 4.320 0.000 0.000 0.216 154 A C 2.026 179.624 177.584 0.022 0.000 1.186 154 A CA 1.094 53.163 52.037 0.053 0.000 0.620 154 A CB -0.404 18.686 19.000 0.148 0.000 0.822 154 A HN 0.101 nan 8.150 nan 0.000 0.443 155 L N 0.074 121.350 121.223 0.089 0.000 2.131 155 L HA -0.113 4.227 4.340 0.000 0.000 0.210 155 L C 2.498 179.422 176.870 0.090 0.000 1.092 155 L CA 1.525 56.470 54.840 0.175 0.000 0.759 155 L CB -1.080 41.028 42.059 0.081 0.000 0.903 155 L HN 0.396 nan 8.230 nan 0.000 0.435 156 R N -1.233 119.251 120.500 -0.026 0.000 2.127 156 R HA -0.133 4.207 4.340 0.000 0.000 0.238 156 R C 2.138 178.346 176.300 -0.154 0.000 1.134 156 R CA 1.370 57.426 56.100 -0.074 0.000 0.975 156 R CB -0.433 29.816 30.300 -0.085 0.000 0.865 156 R HN 0.323 nan 8.270 nan 0.000 0.447 157 S N 0.514 116.022 115.700 -0.321 0.000 2.469 157 S HA -0.085 4.385 4.470 0.000 0.000 0.238 157 S C 1.347 175.600 174.600 -0.579 0.000 0.998 157 S CA 1.046 58.868 58.200 -0.629 0.000 0.957 157 S CB -0.190 62.255 63.200 -1.258 0.000 0.764 157 S HN 0.272 nan 8.310 nan 0.000 0.514 158 F N 1.400 121.274 119.950 -0.128 0.000 2.558 158 F HA 0.293 4.820 4.527 0.000 0.000 0.298 158 F C 1.595 177.386 175.800 -0.015 0.000 1.119 158 F CA 0.406 58.421 58.000 0.025 0.000 1.451 158 F CB 0.153 39.272 39.000 0.198 0.000 1.091 158 F HN 0.338 nan 8.300 nan 0.000 0.563 159 G N -0.618 108.220 108.800 0.064 0.000 2.369 159 G HA2 -0.127 3.833 3.960 0.000 0.000 0.307 159 G HA3 -0.127 3.833 3.960 0.000 0.000 0.307 159 G C -0.175 174.679 174.900 -0.077 0.000 1.327 159 G CA -0.593 44.500 45.100 -0.012 0.000 0.963 159 G HN -0.152 nan 8.290 nan 0.000 0.590 160 N N 0.008 118.640 118.700 -0.114 0.000 2.069 160 N HA -0.155 4.585 4.740 0.000 0.000 0.191 160 N C 2.643 178.032 175.510 -0.202 0.000 1.031 160 N CA 1.979 54.923 53.050 -0.177 0.000 0.852 160 N CB -0.500 37.876 38.487 -0.185 0.000 1.018 160 N HN 0.933 nan 8.380 nan 0.000 0.423 161 A N 0.694 123.404 122.820 -0.185 0.000 2.076 161 A HA -0.069 4.251 4.320 0.000 0.000 0.220 161 A C 1.746 179.178 177.584 -0.255 0.000 1.160 161 A CA 0.918 52.815 52.037 -0.234 0.000 0.653 161 A CB -0.202 18.665 19.000 -0.222 0.000 0.801 161 A HN 0.166 nan 8.150 nan 0.000 0.455 162 L N -1.892 119.228 121.223 -0.173 0.000 2.700 162 L HA 0.263 4.603 4.340 0.000 0.000 0.234 162 L C 1.461 178.255 176.870 -0.127 0.000 1.156 162 L CA 1.314 56.072 54.840 -0.138 0.000 0.946 162 L CB -0.504 41.550 42.059 -0.009 0.000 1.216 162 L HN 0.617 nan 8.230 nan 0.000 0.493 163 G N -0.023 108.678 108.800 -0.164 0.000 2.229 163 G HA2 -0.263 3.697 3.960 0.000 0.000 0.189 163 G HA3 -0.263 3.697 3.960 0.000 0.000 0.189 163 G C 1.001 175.812 174.900 -0.148 0.000 1.000 163 G CA 0.278 45.290 45.100 -0.147 0.000 0.663 163 G HN 0.356 nan 8.290 nan 0.000 0.493 164 N N 0.499 119.109 118.700 -0.151 0.000 2.443 164 N HA -0.142 4.598 4.740 0.000 0.000 0.184 164 N C 2.489 177.886 175.510 -0.189 0.000 1.037 164 N CA 1.941 54.904 53.050 -0.145 0.000 0.896 164 N CB -0.290 38.121 38.487 -0.128 0.000 0.959 164 N HN 0.809 nan 8.380 nan 0.000 0.442 165 C N -0.343 118.772 119.300 -0.308 0.000 2.466 165 C HA 0.094 4.554 4.460 0.000 0.000 0.278 165 C C 2.490 177.245 174.990 -0.391 0.000 1.288 165 C CA -0.500 58.224 59.018 -0.491 0.000 1.722 165 C CB -1.465 25.696 27.740 -0.966 0.000 2.017 165 C HN 0.351 nan 8.230 nan 0.000 0.488 166 I N 2.596 122.996 120.570 -0.283 0.000 2.356 166 I HA -0.179 3.991 4.170 0.000 0.000 0.259 166 I C 1.864 178.026 176.117 0.075 0.000 1.096 166 I CA 1.974 63.263 61.300 -0.019 0.000 1.389 166 I CB -0.438 37.560 38.000 -0.003 0.000 1.070 166 I HN 0.565 nan 8.210 nan 0.000 0.445 167 L N -1.700 119.537 121.223 0.023 0.000 2.808 167 L HA 0.363 4.703 4.340 0.000 0.000 0.246 167 L C 0.350 177.251 176.870 0.052 0.000 1.153 167 L CA 0.015 54.883 54.840 0.046 0.000 0.956 167 L CB -1.327 40.744 42.059 0.019 0.000 1.270 167 L HN -0.006 nan 8.230 nan 0.000 0.528 168 D N 1.852 122.291 120.400 0.066 0.000 2.374 168 D HA 0.110 4.750 4.640 0.000 0.000 0.240 168 D C 1.071 177.448 176.300 0.128 0.000 1.229 168 D CA 0.178 54.224 54.000 0.076 0.000 0.895 168 D CB 1.165 41.996 40.800 0.051 0.000 1.046 168 D HN 0.147 nan 8.370 nan 0.000 0.498 169 K N 2.191 122.637 120.400 0.078 0.000 2.160 169 K HA -0.162 4.158 4.320 0.000 0.000 0.206 169 K C 1.004 177.638 176.600 0.057 0.000 1.047 169 K CA 1.280 57.605 56.287 0.062 0.000 0.930 169 K CB 0.206 32.728 32.500 0.037 0.000 0.720 169 K HN 0.478 nan 8.250 nan 0.000 0.450 170 D N -0.236 120.203 120.400 0.066 0.000 2.219 170 D HA -0.155 4.485 4.640 0.000 0.000 0.205 170 D C 1.717 178.057 176.300 0.067 0.000 0.970 170 D CA 0.944 54.975 54.000 0.052 0.000 0.851 170 D CB -0.083 40.746 40.800 0.049 0.000 0.943 170 D HN 0.281 nan 8.370 nan 0.000 0.488 171 Y N 1.585 121.880 120.300 -0.008 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 0.956 59.050 58.100 -0.009 0.000 1.159 171 Y CB -0.416 38.036 38.460 -0.013 0.000 1.008 171 Y HN -0.166 nan 8.280 nan 0.000 0.527 172 L N 0.079 121.250 121.223 -0.086 0.000 2.017 172 L HA -0.223 4.117 4.340 0.000 0.000 0.208 172 L C 2.763 179.534 176.870 -0.164 0.000 1.073 172 L CA 1.811 56.551 54.840 -0.166 0.000 0.745 172 L CB -0.590 41.472 42.059 0.006 0.000 0.894 172 L HN 0.160 nan 8.230 nan 0.000 0.432 173 R N 0.136 120.585 120.500 -0.085 0.000 2.094 173 R HA -0.216 4.124 4.340 0.000 0.000 0.239 173 R C 2.523 178.767 176.300 -0.094 0.000 1.137 173 R CA 2.016 58.077 56.100 -0.066 0.000 0.943 173 R CB -0.334 29.948 30.300 -0.030 0.000 0.850 173 R HN 0.346 nan 8.270 nan 0.000 0.433 174 S N -0.318 115.316 115.700 -0.110 0.000 2.555 174 S HA -0.026 4.444 4.470 0.000 0.000 0.230 174 S C 1.795 176.298 174.600 -0.162 0.000 0.978 174 S CA 0.444 58.579 58.200 -0.108 0.000 0.934 174 S CB -0.080 63.076 63.200 -0.072 0.000 0.766 174 S HN 0.397 nan 8.310 nan 0.000 0.533 175 L N 0.891 121.963 121.223 -0.253 0.000 2.162 175 L HA 0.094 4.434 4.340 0.000 0.000 0.205 175 L C 2.494 179.271 176.870 -0.154 0.000 1.086 175 L CA 0.646 55.323 54.840 -0.272 0.000 0.778 175 L CB -0.457 41.346 42.059 -0.426 0.000 0.928 175 L HN 0.373 nan 8.230 nan 0.000 0.446 176 N N 0.689 119.313 118.700 -0.127 0.000 2.223 176 N HA -0.169 4.571 4.740 0.000 0.000 0.185 176 N C 0.860 176.333 175.510 -0.062 0.000 1.016 176 N CA 1.024 54.026 53.050 -0.079 0.000 0.863 176 N CB 0.033 38.483 38.487 -0.062 0.000 0.983 176 N HN 0.285 nan 8.380 nan 0.000 0.429 177 K N 0.896 121.258 120.400 -0.063 0.000 2.878 177 K HA 0.124 4.444 4.320 0.000 0.000 0.242 177 K C -0.474 176.099 176.600 -0.045 0.000 0.985 177 K CA 0.248 56.507 56.287 -0.047 0.000 1.168 177 K CB -0.158 32.316 32.500 -0.042 0.000 0.993 177 K HN 0.124 nan 8.250 nan 0.000 0.476 178 L N 0.894 122.087 121.223 -0.049 0.000 2.504 178 L HA 0.332 4.672 4.340 0.000 0.000 0.265 178 L C -2.373 174.474 176.870 -0.038 0.000 0.975 178 L CA -2.067 52.746 54.840 -0.044 0.000 0.864 178 L CB 1.452 43.479 42.059 -0.053 0.000 1.212 178 L HN -0.088 nan 8.230 nan 0.000 0.416 179 P HA 0.114 nan 4.420 nan 0.000 0.272 179 P C -0.032 177.252 177.300 -0.026 0.000 1.248 179 P CA -0.424 62.661 63.100 -0.025 0.000 0.799 179 P CB 0.441 32.129 31.700 -0.020 0.000 0.997 180 R N 0.636 121.122 120.500 -0.023 0.000 2.465 180 R HA -0.125 4.215 4.340 0.000 0.000 0.273 180 R C 0.401 176.687 176.300 -0.025 0.000 0.952 180 R CA 1.075 57.162 56.100 -0.022 0.000 1.103 180 R CB -0.184 30.105 30.300 -0.018 0.000 0.861 180 R HN 0.496 nan 8.270 nan 0.000 0.425 181 Q N 3.181 122.964 119.800 -0.028 0.000 2.290 181 Q HA 0.378 4.718 4.340 0.000 0.000 0.269 181 Q C -1.055 174.927 176.000 -0.029 0.000 1.016 181 Q CA -0.837 54.948 55.803 -0.031 0.000 0.754 181 Q CB 1.284 29.999 28.738 -0.037 0.000 1.247 181 Q HN 0.566 nan 8.270 nan 0.000 0.451 182 L N 1.326 122.533 121.223 -0.026 0.000 2.349 182 L HA 0.738 5.078 4.340 0.000 0.000 0.275 182 L C -1.956 174.898 176.870 -0.027 0.000 1.115 182 L CA -1.975 52.851 54.840 -0.023 0.000 0.820 182 L CB 0.101 42.149 42.059 -0.018 0.000 1.135 182 L HN 0.523 nan 8.230 nan 0.000 0.445 183 P HA 0.085 nan 4.420 nan 0.000 0.264 183 P C -0.502 176.783 177.300 -0.024 0.000 1.193 183 P CA -0.036 63.049 63.100 -0.026 0.000 0.763 183 P CB 1.171 32.861 31.700 -0.017 0.000 0.810 184 L N 2.992 124.197 121.223 -0.030 0.000 2.418 184 L HA 0.158 4.498 4.340 0.000 0.000 0.265 184 L C 1.074 177.932 176.870 -0.021 0.000 1.143 184 L CA -0.580 54.243 54.840 -0.027 0.000 0.809 184 L CB 0.605 42.643 42.059 -0.035 0.000 1.124 184 L HN 0.318 nan 8.230 nan 0.000 0.456 185 E N 1.987 122.176 120.200 -0.017 0.000 2.338 185 E HA 0.165 4.515 4.350 0.000 0.000 0.272 185 E C -0.806 175.786 176.600 -0.013 0.000 1.029 185 E CA -0.236 56.156 56.400 -0.014 0.000 0.872 185 E CB 1.434 31.127 29.700 -0.011 0.000 1.015 185 E HN 0.187 nan 8.360 nan 0.000 0.417 186 V N 2.984 122.891 119.914 -0.012 0.000 2.461 186 V HA 0.027 4.147 4.120 0.000 0.000 0.275 186 V C 0.253 176.342 176.094 -0.008 0.000 1.047 186 V CA -0.608 61.685 62.300 -0.010 0.000 0.955 186 V CB 1.313 33.130 31.823 -0.011 0.000 0.988 186 V HN 0.500 nan 8.190 nan 0.000 0.471 187 D N 4.242 124.638 120.400 -0.007 0.000 2.380 187 D HA 0.280 4.920 4.640 0.000 0.000 0.230 187 D C 0.541 176.838 176.300 -0.004 0.000 1.154 187 D CA -0.103 53.894 54.000 -0.005 0.000 0.859 187 D CB 0.859 41.657 40.800 -0.004 0.000 1.045 187 D HN 0.466 nan 8.370 nan 0.000 0.495 188 L N 3.341 124.561 121.223 -0.005 0.000 2.688 188 L HA 0.091 4.431 4.340 0.000 0.000 0.234 188 L C 1.783 178.651 176.870 -0.003 0.000 1.192 188 L CA -0.102 54.736 54.840 -0.004 0.000 0.984 188 L CB -0.303 41.753 42.059 -0.006 0.000 1.232 188 L HN 0.404 nan 8.230 nan 0.000 0.465 189 T N -0.059 114.493 114.554 -0.003 0.000 2.569 189 T HA -0.194 4.156 4.350 0.000 0.000 0.263 189 T C 1.400 176.099 174.700 -0.001 0.000 1.074 189 T CA 1.369 63.468 62.100 -0.002 0.000 1.176 189 T CB -0.055 68.812 68.868 -0.002 0.000 0.863 189 T HN 0.296 nan 8.240 nan 0.000 0.410 190 K N 1.765 122.165 120.400 -0.000 0.000 2.745 190 K HA 0.454 4.774 4.320 0.000 0.000 0.223 190 K C 0.111 176.711 176.600 0.001 0.000 1.057 190 K CA -0.479 55.808 56.287 0.001 0.000 1.217 190 K CB 0.041 32.543 32.500 0.002 0.000 0.993 190 K HN 0.275 nan 8.250 nan 0.000 0.478 191 A N 1.774 124.593 122.820 -0.001 0.000 2.445 191 A HA 0.048 4.368 4.320 0.000 0.000 0.242 191 A C 0.184 177.767 177.584 -0.002 0.000 1.075 191 A CA -0.204 51.832 52.037 -0.001 0.000 0.777 191 A CB 0.280 19.278 19.000 -0.003 0.000 1.013 191 A HN 0.284 nan 8.150 nan 0.000 0.493 192 K N 1.139 121.537 120.400 -0.002 0.000 2.412 192 K HA 0.187 4.507 4.320 0.000 0.000 0.281 192 K C 0.176 176.773 176.600 -0.005 0.000 1.027 192 K CA 0.157 56.442 56.287 -0.004 0.000 0.989 192 K CB 0.259 32.755 32.500 -0.005 0.000 0.935 192 K HN 0.737 nan 8.250 nan 0.000 0.475 193 R N 2.113 122.609 120.500 -0.006 0.000 2.531 193 R HA 0.132 4.472 4.340 0.000 0.000 0.316 193 R C -0.161 176.134 176.300 -0.007 0.000 0.955 193 R CA -0.089 56.008 56.100 -0.006 0.000 1.120 193 R CB 1.059 31.356 30.300 -0.006 0.000 1.361 193 R HN 0.592 nan 8.270 nan 0.000 0.534 194 Q N -0.657 119.138 119.800 -0.008 0.000 2.495 194 Q HA 0.233 4.573 4.340 0.000 0.000 0.287 194 Q C -0.576 175.418 176.000 -0.011 0.000 1.078 194 Q CA -0.842 54.956 55.803 -0.009 0.000 0.793 194 Q CB 2.095 30.828 28.738 -0.009 0.000 1.459 194 Q HN -0.140 nan 8.270 nan 0.000 0.422 195 D N 0.180 120.573 120.400 -0.012 0.000 2.110 195 D HA -0.006 4.634 4.640 0.000 0.000 0.202 195 D C 0.605 176.896 176.300 -0.015 0.000 0.975 195 D CA 0.605 54.597 54.000 -0.014 0.000 0.839 195 D CB 0.215 41.006 40.800 -0.014 0.000 0.996 195 D HN 0.290 nan 8.370 nan 0.000 0.464 196 L N 2.046 123.260 121.223 -0.015 0.000 2.640 196 L HA -0.103 4.237 4.340 0.000 0.000 0.280 196 L C 0.090 176.951 176.870 -0.015 0.000 1.229 196 L CA 1.051 55.882 54.840 -0.016 0.000 0.919 196 L CB 0.297 42.346 42.059 -0.016 0.000 1.168 196 L HN 0.031 nan 8.230 nan 0.000 0.496 197 E N 6.571 126.762 120.200 -0.015 0.000 3.303 197 E HA 0.192 4.542 4.350 0.000 0.000 0.215 197 E C -1.798 174.797 176.600 -0.009 0.000 1.181 197 E CA -1.514 54.878 56.400 -0.013 0.000 0.998 197 E CB 1.106 30.794 29.700 -0.019 0.000 1.312 197 E HN 0.489 nan 8.360 nan 0.000 0.412 198 P HA -0.307 nan 4.420 nan 0.000 0.218 198 P C 1.627 178.930 177.300 0.005 0.000 1.154 198 P CA 1.850 64.947 63.100 -0.004 0.000 0.872 198 P CB 0.229 31.925 31.700 -0.006 0.000 0.790 199 S N -0.823 114.880 115.700 0.006 0.000 2.392 199 S HA -0.218 4.252 4.470 0.000 0.000 0.225 199 S C 2.003 176.615 174.600 0.019 0.000 1.041 199 S CA 2.175 60.383 58.200 0.013 0.000 1.100 199 S CB -1.869 61.336 63.200 0.009 0.000 1.029 199 S HN -0.018 nan 8.310 nan 0.000 0.424 200 V N 2.680 122.601 119.914 0.012 0.000 2.287 200 V HA -0.172 3.948 4.120 0.000 0.000 0.248 200 V C 2.891 179.003 176.094 0.028 0.000 1.053 200 V CA 2.328 64.637 62.300 0.015 0.000 1.027 200 V CB -1.208 30.611 31.823 -0.007 0.000 0.646 200 V HN 0.520 nan 8.190 nan 0.000 0.447 201 E N 0.501 120.712 120.200 0.020 0.000 2.130 201 E HA -0.250 4.100 4.350 0.000 0.000 0.196 201 E C 2.052 178.687 176.600 0.060 0.000 0.998 201 E CA 1.904 58.320 56.400 0.027 0.000 0.806 201 E CB -0.197 29.502 29.700 -0.002 0.000 0.738 201 E HN 0.718 nan 8.360 nan 0.000 0.459 202 E N -0.299 119.937 120.200 0.060 0.000 2.006 202 E HA -0.158 4.192 4.350 0.000 0.000 0.192 202 E C 2.154 178.836 176.600 0.136 0.000 0.993 202 E CA 0.911 57.373 56.400 0.104 0.000 0.808 202 E CB -0.360 29.385 29.700 0.076 0.000 0.764 202 E HN 0.361 nan 8.360 nan 0.000 0.449 203 A N 1.793 124.665 122.820 0.087 0.000 1.940 203 A HA -0.307 4.013 4.320 0.000 0.000 0.221 203 A C 2.125 179.757 177.584 0.081 0.000 1.190 203 A CA 1.962 54.043 52.037 0.074 0.000 0.647 203 A CB -0.676 18.360 19.000 0.059 0.000 0.821 203 A HN 0.106 nan 8.150 nan 0.000 0.457 204 R N -2.430 118.125 120.500 0.091 0.000 2.096 204 R HA -0.176 4.164 4.340 0.000 0.000 0.235 204 R C 2.077 178.454 176.300 0.127 0.000 1.127 204 R CA 1.819 57.974 56.100 0.092 0.000 0.968 204 R CB -0.409 29.942 30.300 0.084 0.000 0.861 204 R HN 0.665 nan 8.270 nan 0.000 0.440 205 Y N 1.717 122.024 120.300 0.010 0.000 2.163 205 Y HA -0.107 4.443 4.550 0.000 0.000 0.288 205 Y C 1.477 177.384 175.900 0.010 0.000 1.136 205 Y CA 1.494 59.599 58.100 0.009 0.000 1.147 205 Y CB -0.214 38.250 38.460 0.007 0.000 0.987 205 Y HN 0.082 nan 8.280 nan 0.000 0.509 206 N N -0.081 118.614 118.700 -0.009 0.000 2.575 206 N HA -0.075 4.665 4.740 0.000 0.000 0.192 206 N C 1.650 177.114 175.510 -0.078 0.000 1.200 206 N CA 0.964 53.957 53.050 -0.095 0.000 0.897 206 N CB -0.259 38.223 38.487 -0.008 0.000 0.990 206 N HN 0.495 nan 8.380 nan 0.000 0.449 207 S N -1.358 114.308 115.700 -0.055 0.000 2.483 207 S HA 0.021 4.491 4.470 0.000 0.000 0.221 207 S C 1.694 176.259 174.600 -0.059 0.000 1.030 207 S CA -0.112 58.069 58.200 -0.032 0.000 0.925 207 S CB -0.265 62.939 63.200 0.007 0.000 0.795 207 S HN 0.268 nan 8.310 nan 0.000 0.511 208 C N 2.556 121.793 119.300 -0.104 0.000 2.536 208 C HA 0.424 4.884 4.460 0.000 0.000 0.285 208 C C 1.304 176.211 174.990 -0.138 0.000 1.371 208 C CA -0.557 58.395 59.018 -0.109 0.000 1.675 208 C CB -2.041 25.627 27.740 -0.120 0.000 1.689 208 C HN 0.503 nan 8.230 nan 0.000 0.589 209 R N 0.000 120.418 120.500 -0.137 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.029 56.100 -0.118 0.000 0.921 209 R CB 0.000 30.209 30.300 -0.151 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535