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_E 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 0.000 176.853 176.870 -0.029 0.000 1.165 24 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 24 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 25 C N -1.847 117.447 119.300 -0.011 0.000 2.705 25 C HA 0.482 4.942 4.460 0.000 0.000 0.311 25 C C 1.168 176.173 174.990 0.025 0.000 1.576 25 C CA -0.924 58.108 59.018 0.023 0.000 2.161 25 C CB -0.238 27.527 27.740 0.042 0.000 2.032 25 C HN 0.388 nan 8.230 nan 0.000 0.616 26 F N 1.415 121.331 119.950 -0.058 0.000 2.607 26 F HA 0.430 4.957 4.527 0.000 0.000 0.374 26 F C 1.497 177.267 175.800 -0.050 0.000 1.104 26 F CA 2.059 60.020 58.000 -0.065 0.000 1.296 26 F CB 0.118 39.078 39.000 -0.066 0.000 1.085 26 F HN 1.261 nan 8.300 nan 0.000 0.584 27 G N 3.969 112.378 108.800 -0.651 0.000 2.195 27 G HA2 -0.317 3.643 3.960 0.000 0.000 0.246 27 G HA3 -0.317 3.643 3.960 0.000 0.000 0.246 27 G C 0.614 175.394 174.900 -0.201 0.000 0.984 27 G CA 0.467 45.361 45.100 -0.343 0.000 0.633 27 G HN 0.648 nan 8.290 nan 0.000 0.525 28 Q N -0.771 118.917 119.800 -0.187 0.000 2.149 28 Q HA 0.351 4.691 4.340 0.000 0.000 0.221 28 Q C 0.746 176.662 176.000 -0.141 0.000 0.807 28 Q CA -0.168 55.562 55.803 -0.123 0.000 1.000 28 Q CB 1.065 29.761 28.738 -0.071 0.000 1.157 28 Q HN 0.517 nan 8.270 nan 0.000 0.487 29 C N 1.338 120.508 119.300 -0.216 0.000 2.520 29 C HA 0.332 4.792 4.460 0.000 0.000 0.376 29 C C 0.280 175.136 174.990 -0.223 0.000 1.268 29 C CA -0.235 58.648 59.018 -0.226 0.000 2.414 29 C CB 0.758 28.306 27.740 -0.320 0.000 2.521 29 C HN 0.398 nan 8.230 nan 0.000 0.618 30 Q N 0.370 120.063 119.800 -0.179 0.000 2.337 30 Q HA 0.387 4.727 4.340 0.000 0.000 0.270 30 Q C -1.673 174.270 176.000 -0.096 0.000 1.043 30 Q CA -0.435 55.306 55.803 -0.104 0.000 0.794 30 Q CB 1.083 29.797 28.738 -0.041 0.000 1.281 30 Q HN 0.743 nan 8.270 nan 0.000 0.446 31 Y N 1.454 121.762 120.300 0.014 0.000 2.511 31 Y HA 0.017 4.567 4.550 0.000 0.000 0.332 31 Y C 1.165 177.103 175.900 0.063 0.000 1.177 31 Y CA 0.498 58.634 58.100 0.059 0.000 1.422 31 Y CB 0.866 39.404 38.460 0.130 0.000 1.271 31 Y HN 0.543 nan 8.280 nan 0.000 0.550 32 T N -0.579 114.115 114.554 0.233 0.000 2.860 32 T HA 0.335 4.685 4.350 0.000 0.000 0.299 32 T C 1.277 176.099 174.700 0.203 0.000 1.045 32 T CA -0.397 61.797 62.100 0.156 0.000 1.071 32 T CB 1.406 70.341 68.868 0.112 0.000 0.985 32 T HN 0.796 nan 8.240 nan 0.000 0.537 33 A N 0.700 123.611 122.820 0.151 0.000 1.917 33 A HA -0.146 4.174 4.320 0.000 0.000 0.219 33 A C 2.319 180.012 177.584 0.182 0.000 1.182 33 A CA 1.976 54.123 52.037 0.182 0.000 0.633 33 A CB -1.077 17.993 19.000 0.116 0.000 0.819 33 A HN 1.027 nan 8.150 nan 0.000 0.448 34 E N -0.764 119.508 120.200 0.120 0.000 2.051 34 E HA -0.232 4.118 4.350 0.000 0.000 0.192 34 E C 2.109 178.748 176.600 0.065 0.000 0.991 34 E CA 1.344 57.791 56.400 0.077 0.000 0.799 34 E CB -0.133 29.602 29.700 0.059 0.000 0.748 34 E HN 0.781 nan 8.360 nan 0.000 0.449 35 E N -0.546 119.723 120.200 0.116 0.000 2.072 35 E HA -0.222 4.128 4.350 0.000 0.000 0.191 35 E C 2.028 178.637 176.600 0.015 0.000 0.985 35 E CA 1.002 57.469 56.400 0.113 0.000 0.801 35 E CB -0.251 29.603 29.700 0.256 0.000 0.750 35 E HN 0.303 nan 8.360 nan 0.000 0.452 36 Y N 1.641 121.948 120.300 0.011 0.000 2.081 36 Y HA -0.316 4.234 4.550 0.000 0.000 0.280 36 Y C 2.314 178.162 175.900 -0.086 0.000 1.163 36 Y CA 2.445 60.477 58.100 -0.112 0.000 1.135 36 Y CB -0.643 37.798 38.460 -0.032 0.000 0.970 36 Y HN 0.065 nan 8.280 nan 0.000 0.498 37 Q N 0.102 119.641 119.800 -0.434 0.000 2.096 37 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 37 Q C 2.371 178.167 176.000 -0.340 0.000 0.982 37 Q CA 1.749 57.288 55.803 -0.440 0.000 0.850 37 Q CB -0.419 28.262 28.738 -0.095 0.000 0.901 37 Q HN 0.642 nan 8.270 nan 0.000 0.422 38 A N 0.743 123.435 122.820 -0.213 0.000 1.902 38 A HA -0.173 4.147 4.320 0.000 0.000 0.217 38 A C 1.982 179.438 177.584 -0.213 0.000 1.181 38 A CA 1.386 53.325 52.037 -0.164 0.000 0.623 38 A CB -0.632 18.311 19.000 -0.095 0.000 0.818 38 A HN 0.468 nan 8.150 nan 0.000 0.443 39 I N -1.065 119.345 120.570 -0.268 0.000 2.252 39 I HA -0.233 3.937 4.170 0.000 0.000 0.245 39 I C 2.779 178.723 176.117 -0.288 0.000 1.102 39 I CA 1.067 62.201 61.300 -0.277 0.000 1.385 39 I CB -0.355 37.479 38.000 -0.277 0.000 1.064 39 I HN 0.317 nan 8.210 nan 0.000 0.414 40 Q N 1.314 120.860 119.800 -0.423 0.000 2.077 40 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 40 Q C 2.174 178.049 176.000 -0.210 0.000 0.989 40 Q CA 1.867 57.467 55.803 -0.339 0.000 0.853 40 Q CB -0.163 28.266 28.738 -0.515 0.000 0.907 40 Q HN 0.496 nan 8.270 nan 0.000 0.418 41 K N -0.426 119.846 120.400 -0.213 0.000 2.025 41 K HA -0.055 4.265 4.320 0.000 0.000 0.207 41 K C 2.066 178.588 176.600 -0.129 0.000 1.049 41 K CA 1.101 57.303 56.287 -0.142 0.000 0.933 41 K CB -0.203 32.222 32.500 -0.125 0.000 0.714 41 K HN 0.159 nan 8.250 nan 0.000 0.438 42 A N 1.397 124.126 122.820 -0.151 0.000 1.940 42 A HA -0.146 4.174 4.320 0.000 0.000 0.219 42 A C 2.068 179.559 177.584 -0.155 0.000 1.176 42 A CA 1.317 53.265 52.037 -0.149 0.000 0.631 42 A CB -0.688 18.208 19.000 -0.173 0.000 0.814 42 A HN 0.187 nan 8.150 nan 0.000 0.446 43 L N -1.089 120.040 121.223 -0.157 0.000 2.265 43 L HA -0.151 4.189 4.340 0.000 0.000 0.215 43 L C 2.698 179.505 176.870 -0.106 0.000 1.117 43 L CA 0.903 55.665 54.840 -0.130 0.000 0.782 43 L CB -0.389 41.624 42.059 -0.077 0.000 0.914 43 L HN 0.372 nan 8.230 nan 0.000 0.441 44 R N -0.081 120.361 120.500 -0.096 0.000 2.148 44 R HA -0.061 4.279 4.340 0.000 0.000 0.227 44 R C 0.544 176.791 176.300 -0.088 0.000 1.103 44 R CA 0.320 56.371 56.100 -0.082 0.000 0.983 44 R CB -0.202 30.058 30.300 -0.066 0.000 0.874 44 R HN 0.497 nan 8.270 nan 0.000 0.451 45 Q N 1.574 121.317 119.800 -0.095 0.000 2.315 45 Q HA 0.008 4.348 4.340 0.000 0.000 0.289 45 Q C -0.138 175.795 176.000 -0.111 0.000 1.044 45 Q CA 0.429 56.180 55.803 -0.086 0.000 0.920 45 Q CB 0.521 29.208 28.738 -0.086 0.000 1.214 45 Q HN 0.066 nan 8.270 nan 0.000 0.392 46 R N 1.902 122.355 120.500 -0.078 0.000 2.543 46 R HA 0.431 4.771 4.340 0.000 0.000 0.268 46 R C -0.037 176.231 176.300 -0.052 0.000 1.067 46 R CA -0.517 55.515 56.100 -0.113 0.000 1.142 46 R CB 0.367 30.673 30.300 0.010 0.000 1.110 46 R HN 0.545 nan 8.270 nan 0.000 0.549 47 L N -0.494 120.695 121.223 -0.057 0.000 2.334 47 L HA 0.551 4.891 4.340 0.000 0.000 0.275 47 L C 0.905 177.914 176.870 0.232 0.000 1.036 47 L CA -1.023 53.814 54.840 -0.004 0.000 0.807 47 L CB 0.862 42.730 42.059 -0.317 0.000 1.231 47 L HN 0.588 nan 8.230 nan 0.000 0.438 48 G N 1.021 109.985 108.800 0.274 0.000 2.684 48 G HA2 0.269 4.229 3.960 0.000 0.000 0.255 48 G HA3 0.269 4.229 3.960 0.000 0.000 0.255 48 G C -1.806 173.213 174.900 0.198 0.000 1.219 48 G CA -0.920 44.306 45.100 0.211 0.000 0.901 48 G HN 0.582 nan 8.290 nan 0.000 0.548 49 P HA -0.074 nan 4.420 nan 0.000 0.221 49 P C 1.582 178.880 177.300 -0.003 0.000 1.145 49 P CA 1.093 64.205 63.100 0.020 0.000 0.795 49 P CB 0.185 31.872 31.700 -0.020 0.000 0.775 50 E N -1.488 118.686 120.200 -0.043 0.000 2.472 50 E HA -0.168 4.182 4.350 0.000 0.000 0.200 50 E C 1.014 177.442 176.600 -0.287 0.000 1.046 50 E CA 1.134 57.426 56.400 -0.180 0.000 0.871 50 E CB -0.936 28.602 29.700 -0.270 0.000 0.806 50 E HN 0.424 nan 8.360 nan 0.000 0.533 51 Y N 0.623 120.900 120.300 -0.038 0.000 2.500 51 Y HA 0.152 4.702 4.550 0.000 0.000 0.284 51 Y C 1.183 177.026 175.900 -0.095 0.000 1.118 51 Y CA -0.439 57.624 58.100 -0.061 0.000 1.241 51 Y CB 0.496 38.931 38.460 -0.043 0.000 1.171 51 Y HN -0.093 nan 8.280 nan 0.000 0.540 52 I N 1.639 122.260 120.570 0.085 0.000 2.496 52 I HA 0.126 4.296 4.170 0.000 0.000 0.285 52 I C 0.467 176.499 176.117 -0.141 0.000 1.080 52 I CA -0.208 61.077 61.300 -0.025 0.000 1.404 52 I CB 0.064 38.080 38.000 0.026 0.000 1.403 52 I HN 0.040 nan 8.210 nan 0.000 0.539 53 S N 4.243 119.747 115.700 -0.327 0.000 2.709 53 S HA 0.920 5.390 4.470 0.000 0.000 0.302 53 S C -0.331 174.012 174.600 -0.427 0.000 1.127 53 S CA -0.708 57.257 58.200 -0.391 0.000 0.905 53 S CB 2.260 65.169 63.200 -0.485 0.000 1.151 53 S HN 0.717 nan 8.310 nan 0.000 0.510 54 S N -0.407 115.186 115.700 -0.178 0.000 2.607 54 S HA 0.882 5.352 4.470 0.000 0.000 0.273 54 S C -0.970 173.772 174.600 0.237 0.000 1.148 54 S CA -1.221 57.025 58.200 0.076 0.000 0.833 54 S CB 1.694 64.923 63.200 0.048 0.000 1.130 54 S HN 1.222 nan 8.310 nan 0.000 0.470 55 R N -0.301 120.359 120.500 0.266 0.000 2.831 55 R HA 0.700 5.040 4.340 0.000 0.000 0.266 55 R C -1.294 175.071 176.300 0.109 0.000 1.051 55 R CA -1.125 55.084 56.100 0.182 0.000 0.943 55 R CB 0.807 31.209 30.300 0.169 0.000 1.228 55 R HN 0.481 nan 8.270 nan 0.000 0.467 56 M N 1.810 121.455 119.600 0.075 0.000 2.080 56 M HA 0.404 4.884 4.480 0.000 0.000 0.350 56 M C -0.191 176.137 176.300 0.046 0.000 1.173 56 M CA -0.758 54.575 55.300 0.055 0.000 1.052 56 M CB 1.104 33.730 32.600 0.044 0.000 1.577 56 M HN 0.892 nan 8.290 nan 0.000 0.455 57 A N 2.928 125.774 122.820 0.043 0.000 2.313 57 A HA 0.569 4.889 4.320 0.000 0.000 0.261 57 A C 1.351 178.955 177.584 0.033 0.000 1.090 57 A CA 0.165 52.224 52.037 0.036 0.000 0.807 57 A CB -0.098 18.922 19.000 0.034 0.000 1.055 57 A HN 0.993 nan 8.150 nan 0.000 0.492 58 G N 0.488 109.308 108.800 0.033 0.000 2.442 58 G HA2 -0.036 3.924 3.960 0.000 0.000 0.219 58 G HA3 -0.036 3.924 3.960 0.000 0.000 0.219 58 G C 1.162 176.079 174.900 0.027 0.000 1.141 58 G CA 1.102 46.222 45.100 0.033 0.000 0.763 58 G HN 1.326 nan 8.290 nan 0.000 0.554 59 G N 0.041 108.855 108.800 0.024 0.000 3.094 59 G HA2 0.374 4.334 3.960 0.000 0.000 0.208 59 G HA3 0.374 4.334 3.960 0.000 0.000 0.208 59 G C 1.213 176.125 174.900 0.020 0.000 1.189 59 G CA 0.436 45.548 45.100 0.020 0.000 0.856 59 G HN 1.325 nan 8.290 nan 0.000 0.510 60 G N -0.187 108.627 108.800 0.023 0.000 2.305 60 G HA2 -0.239 3.721 3.960 0.000 0.000 0.287 60 G HA3 -0.239 3.721 3.960 0.000 0.000 0.287 60 G C 0.144 175.058 174.900 0.023 0.000 1.036 60 G CA 0.581 45.694 45.100 0.023 0.000 0.887 60 G HN 1.052 nan 8.290 nan 0.000 0.505 61 Q N -1.120 118.696 119.800 0.027 0.000 2.356 61 Q HA 0.669 5.009 4.340 0.000 0.000 0.270 61 Q C -0.084 175.939 176.000 0.037 0.000 1.058 61 Q CA -1.236 54.584 55.803 0.028 0.000 0.802 61 Q CB 2.104 30.857 28.738 0.025 0.000 1.303 61 Q HN 0.180 nan 8.270 nan 0.000 0.444 62 K N 1.570 121.993 120.400 0.038 0.000 2.489 62 K HA 0.205 4.525 4.320 0.000 0.000 0.278 62 K C -1.158 175.480 176.600 0.064 0.000 1.000 62 K CA -0.043 56.274 56.287 0.050 0.000 1.012 62 K CB 0.621 33.143 32.500 0.038 0.000 0.903 62 K HN 0.541 nan 8.250 nan 0.000 0.485 63 V N 5.059 125.030 119.914 0.095 0.000 2.482 63 V HA 0.185 4.305 4.120 0.000 0.000 0.295 63 V C -0.391 175.820 176.094 0.195 0.000 1.026 63 V CA -1.004 61.369 62.300 0.121 0.000 0.856 63 V CB 1.420 33.309 31.823 0.109 0.000 1.001 63 V HN 0.914 nan 8.190 nan 0.000 0.424 64 C N 5.279 124.677 119.300 0.163 0.000 2.398 64 C HA 0.891 5.351 4.460 0.000 0.000 0.364 64 C C -0.207 174.939 174.990 0.261 0.000 1.219 64 C CA -0.522 58.588 59.018 0.153 0.000 2.312 64 C CB 0.116 27.909 27.740 0.088 0.000 2.428 64 C HN 0.959 nan 8.230 nan 0.000 0.564 65 Y N -0.847 119.482 120.300 0.048 0.000 2.741 65 Y HA 0.763 5.313 4.550 0.000 0.000 0.339 65 Y C -1.493 174.430 175.900 0.039 0.000 1.226 65 Y CA -1.488 56.635 58.100 0.038 0.000 1.072 65 Y CB 0.373 38.852 38.460 0.031 0.000 1.331 65 Y HN 0.487 nan 8.280 nan 0.000 0.453 66 I N 2.012 122.665 120.570 0.138 0.000 2.441 66 I HA 0.348 4.518 4.170 0.000 0.000 0.295 66 I C -0.586 175.614 176.117 0.139 0.000 0.994 66 I CA -0.935 60.378 61.300 0.021 0.000 1.144 66 I CB 1.925 39.938 38.000 0.022 0.000 1.314 66 I HN 0.606 nan 8.210 nan 0.000 0.445 67 E N 3.282 123.491 120.200 0.015 0.000 2.338 67 E HA 0.121 4.471 4.350 0.000 0.000 0.272 67 E C 1.060 177.637 176.600 -0.039 0.000 1.029 67 E CA -0.032 56.410 56.400 0.069 0.000 0.872 67 E CB 1.262 30.961 29.700 -0.002 0.000 1.015 67 E HN 0.863 nan 8.360 nan 0.000 0.417 68 G N 3.115 111.958 108.800 0.071 0.000 2.547 68 G HA2 -0.357 3.603 3.960 0.000 0.000 0.221 68 G HA3 -0.357 3.603 3.960 0.000 0.000 0.221 68 G C 1.275 176.206 174.900 0.051 0.000 1.140 68 G CA 1.432 46.571 45.100 0.065 0.000 0.760 68 G HN 0.829 nan 8.290 nan 0.000 0.583 69 H N 0.148 119.273 119.070 0.092 0.000 2.456 69 H HA 0.103 4.659 4.556 0.000 0.000 0.296 69 H C 2.338 177.721 175.328 0.092 0.000 1.079 69 H CA 1.062 57.164 56.048 0.090 0.000 1.322 69 H CB -0.278 29.530 29.762 0.076 0.000 1.388 69 H HN 0.289 nan 8.280 nan 0.000 0.538 70 R N 0.729 120.977 120.500 -0.420 0.000 2.073 70 R HA -0.010 4.330 4.340 0.000 0.000 0.229 70 R C 2.638 178.928 176.300 -0.016 0.000 1.120 70 R CA 1.072 57.083 56.100 -0.149 0.000 0.967 70 R CB -0.293 29.942 30.300 -0.109 0.000 0.862 70 R HN 0.221 nan 8.270 nan 0.000 0.436 71 V N 1.757 121.639 119.914 -0.053 0.000 2.343 71 V HA -0.226 3.894 4.120 0.000 0.000 0.247 71 V C 2.403 178.445 176.094 -0.087 0.000 1.051 71 V CA 1.596 63.851 62.300 -0.074 0.000 1.036 71 V CB -0.421 31.364 31.823 -0.064 0.000 0.654 71 V HN 0.227 nan 8.190 nan 0.000 0.451 72 I N 0.451 121.024 120.570 0.006 0.000 2.208 72 I HA -0.242 3.928 4.170 0.000 0.000 0.245 72 I C 2.373 178.556 176.117 0.110 0.000 1.097 72 I CA 1.509 62.869 61.300 0.100 0.000 1.363 72 I CB -0.428 37.713 38.000 0.235 0.000 1.051 72 I HN 0.371 nan 8.210 nan 0.000 0.413 73 N N 0.640 119.402 118.700 0.103 0.000 2.216 73 N HA -0.073 4.667 4.740 0.000 0.000 0.183 73 N C 1.960 177.492 175.510 0.037 0.000 1.017 73 N CA 1.036 54.153 53.050 0.110 0.000 0.861 73 N CB -0.284 38.279 38.487 0.128 0.000 0.986 73 N HN 0.299 nan 8.380 nan 0.000 0.428 74 L N 0.771 121.980 121.223 -0.024 0.000 2.012 74 L HA -0.182 4.158 4.340 0.000 0.000 0.210 74 L C 2.375 179.110 176.870 -0.225 0.000 1.073 74 L CA 1.359 56.127 54.840 -0.120 0.000 0.748 74 L CB -0.459 41.488 42.059 -0.187 0.000 0.891 74 L HN 0.124 nan 8.230 nan 0.000 0.431 75 A N -0.055 122.584 122.820 -0.301 0.000 1.877 75 A HA -0.221 4.099 4.320 0.000 0.000 0.216 75 A C 2.053 179.494 177.584 -0.238 0.000 1.186 75 A CA 1.915 53.638 52.037 -0.523 0.000 0.620 75 A CB -0.618 17.619 19.000 -1.272 0.000 0.822 75 A HN 0.450 nan 8.150 nan 0.000 0.443 76 N N -0.055 118.707 118.700 0.104 0.000 2.166 76 N HA -0.126 4.614 4.740 0.000 0.000 0.186 76 N C 1.532 177.162 175.510 0.200 0.000 1.019 76 N CA 1.387 54.672 53.050 0.393 0.000 0.856 76 N CB -0.272 38.465 38.487 0.416 0.000 0.993 76 N HN 0.479 nan 8.380 nan 0.000 0.426 77 E N 0.312 120.546 120.200 0.058 0.000 2.158 77 E HA -0.069 4.281 4.350 0.000 0.000 0.191 77 E C 1.836 178.375 176.600 -0.103 0.000 0.982 77 E CA 0.367 56.773 56.400 0.008 0.000 0.823 77 E CB -0.163 29.535 29.700 -0.003 0.000 0.766 77 E HN 0.266 nan 8.360 nan 0.000 0.468 78 M N -0.445 118.983 119.600 -0.288 0.000 2.156 78 M HA -0.044 4.436 4.480 0.000 0.000 0.264 78 M C 1.085 177.043 176.300 -0.570 0.000 1.067 78 M CA 1.498 56.449 55.300 -0.582 0.000 1.131 78 M CB -0.041 31.932 32.600 -1.044 0.000 1.368 78 M HN -0.011 nan 8.290 nan 0.000 0.416 79 F N -0.307 119.649 119.950 0.010 0.000 2.706 79 F HA 0.584 5.111 4.527 -0.000 0.000 0.308 79 F C 1.139 177.043 175.800 0.174 0.000 1.095 79 F CA 0.065 58.132 58.000 0.111 0.000 1.244 79 F CB -0.374 38.718 39.000 0.155 0.000 1.063 79 F HN 0.212 nan 8.300 nan 0.000 0.582 80 G N 0.410 109.399 108.800 0.316 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 0.196 175.272 174.900 0.293 0.000 1.181 80 G CA -0.403 44.840 45.100 0.238 0.000 0.762 80 G HN 0.370 nan 8.290 nan 0.000 0.641 81 Y N -0.283 120.164 120.300 0.244 0.000 2.315 81 Y HA -0.117 4.433 4.550 0.000 0.000 0.288 81 Y C 1.830 177.783 175.900 0.087 0.000 1.154 81 Y CA 1.926 60.140 58.100 0.191 0.000 1.229 81 Y CB -0.320 38.205 38.460 0.108 0.000 0.980 81 Y HN 0.707 nan 8.280 nan 0.000 0.540 82 N N -0.503 117.799 118.700 -0.664 0.000 2.238 82 N HA 0.264 5.004 4.740 0.000 0.000 0.222 82 N C 1.348 176.867 175.510 0.015 0.000 1.133 82 N CA 0.222 53.022 53.050 -0.417 0.000 0.854 82 N CB 0.289 38.392 38.487 -0.641 0.000 1.041 82 N HN 0.337 nan 8.380 nan 0.000 0.510 83 G N 0.102 109.009 108.800 0.178 0.000 3.020 83 G HA2 0.082 4.042 3.960 0.000 0.000 0.217 83 G HA3 0.082 4.042 3.960 0.000 0.000 0.217 83 G C -0.207 174.973 174.900 0.466 0.000 1.144 83 G CA -0.359 44.944 45.100 0.338 0.000 0.760 83 G HN 0.497 nan 8.290 nan 0.000 0.548 84 W N -1.259 120.196 121.300 0.259 0.000 3.083 84 W HA 0.802 5.462 4.660 0.000 0.000 0.333 84 W C -1.172 175.448 176.519 0.169 0.000 1.217 84 W CA -1.608 55.844 57.345 0.178 0.000 1.170 84 W CB 1.037 30.487 29.460 -0.016 0.000 1.437 84 W HN 0.202 nan 8.180 nan 0.000 0.557 85 A N 2.137 125.047 122.820 0.149 0.000 2.602 85 A HA 0.855 5.175 4.320 0.000 0.000 0.290 85 A C -1.455 176.244 177.584 0.193 0.000 1.114 85 A CA -0.640 51.270 52.037 -0.211 0.000 0.683 85 A CB 2.052 20.782 19.000 -0.449 0.000 1.281 85 A HN 1.319 nan 8.150 nan 0.000 0.416 86 H N -0.812 118.222 119.070 -0.059 0.000 3.079 86 H HA 0.806 5.362 4.556 0.000 0.000 0.356 86 H C -1.256 174.093 175.328 0.034 0.000 1.221 86 H CA -0.063 56.047 56.048 0.103 0.000 1.185 86 H CB 1.236 31.146 29.762 0.247 0.000 1.882 86 H HN 1.229 nan 8.280 nan 0.000 0.543 87 S N 1.886 117.601 115.700 0.024 0.000 2.627 87 S HA 0.633 5.103 4.470 0.000 0.000 0.283 87 S C -0.643 173.996 174.600 0.064 0.000 1.127 87 S CA -1.010 57.154 58.200 -0.060 0.000 0.863 87 S CB 1.699 64.875 63.200 -0.040 0.000 1.121 87 S HN 0.543 nan 8.310 nan 0.000 0.479 88 I N 2.650 123.244 120.570 0.041 0.000 2.306 88 I HA 0.217 4.387 4.170 0.000 0.000 0.288 88 I C 1.597 177.767 176.117 0.088 0.000 1.036 88 I CA -0.505 60.850 61.300 0.093 0.000 1.221 88 I CB 1.389 39.430 38.000 0.069 0.000 1.385 88 I HN 1.019 nan 8.210 nan 0.000 0.472 89 T N 1.912 116.543 114.554 0.128 0.000 2.867 89 T HA -0.084 4.266 4.350 0.000 0.000 0.268 89 T C 0.670 175.429 174.700 0.097 0.000 1.057 89 T CA 0.801 62.956 62.100 0.092 0.000 1.136 89 T CB 0.142 69.062 68.868 0.088 0.000 0.874 89 T HN 0.626 nan 8.240 nan 0.000 0.466 90 Q N -0.369 119.542 119.800 0.184 0.000 2.617 90 Q HA 0.309 4.649 4.340 0.000 0.000 0.270 90 Q C -2.328 173.825 176.000 0.254 0.000 0.967 90 Q CA -0.646 55.266 55.803 0.182 0.000 0.887 90 Q CB 1.876 30.692 28.738 0.130 0.000 1.516 90 Q HN 0.420 nan 8.270 nan 0.000 0.395 91 Q N 2.758 122.647 119.800 0.149 0.000 2.323 91 Q HA 0.486 4.826 4.340 0.000 0.000 0.271 91 Q C -1.804 174.246 176.000 0.083 0.000 1.048 91 Q CA -0.518 55.345 55.803 0.100 0.000 0.792 91 Q CB 1.728 30.483 28.738 0.027 0.000 1.280 91 Q HN 0.623 nan 8.270 nan 0.000 0.441 92 N N 3.053 121.802 118.700 0.082 0.000 2.295 92 N HA 0.310 5.050 4.740 0.000 0.000 0.293 92 N C -1.553 173.957 175.510 0.001 0.000 1.040 92 N CA -0.287 52.804 53.050 0.068 0.000 0.840 92 N CB 2.151 40.725 38.487 0.145 0.000 1.468 92 N HN 0.382 nan 8.380 nan 0.000 0.478 93 V N 3.746 123.648 119.914 -0.020 0.000 2.389 93 V HA 0.093 4.213 4.120 0.000 0.000 0.264 93 V C 0.802 176.885 176.094 -0.017 0.000 1.049 93 V CA -0.246 62.009 62.300 -0.076 0.000 0.932 93 V CB 1.113 32.889 31.823 -0.079 0.000 1.011 93 V HN 0.659 nan 8.190 nan 0.000 0.475 94 D N 4.165 124.549 120.400 -0.026 0.000 2.149 94 D HA 0.048 4.688 4.640 0.000 0.000 0.201 94 D C 0.150 176.617 176.300 0.278 0.000 0.972 94 D CA 1.668 55.766 54.000 0.163 0.000 0.835 94 D CB 0.178 41.181 40.800 0.338 0.000 0.966 94 D HN 0.595 nan 8.370 nan 0.000 0.476 95 F N -3.089 116.911 119.950 0.083 0.000 2.769 95 F HA 0.463 4.990 4.527 0.000 0.000 0.313 95 F C -1.797 174.056 175.800 0.089 0.000 1.146 95 F CA -1.353 56.700 58.000 0.087 0.000 0.934 95 F CB 1.077 40.141 39.000 0.105 0.000 1.283 95 F HN -0.378 nan 8.300 nan 0.000 0.443 96 V N 2.474 122.552 119.914 0.274 0.000 2.439 96 V HA 0.391 4.511 4.120 0.000 0.000 0.277 96 V C -1.382 174.945 176.094 0.389 0.000 1.008 96 V CA -0.409 62.023 62.300 0.220 0.000 0.846 96 V CB 1.157 33.028 31.823 0.080 0.000 1.031 96 V HN 0.744 nan 8.190 nan 0.000 0.441 97 D N 3.500 124.221 120.400 0.536 0.000 2.185 97 D HA 0.561 5.201 4.640 0.000 0.000 0.247 97 D C -0.545 176.027 176.300 0.453 0.000 1.027 97 D CA -0.301 53.962 54.000 0.439 0.000 0.861 97 D CB 2.854 43.874 40.800 0.368 0.000 1.202 97 D HN 0.402 nan 8.370 nan 0.000 0.453 98 L N 2.138 123.515 121.223 0.257 0.000 2.318 98 L HA 0.378 4.718 4.340 0.000 0.000 0.277 98 L C -0.097 176.797 176.870 0.039 0.000 1.008 98 L CA 0.023 54.867 54.840 0.005 0.000 0.846 98 L CB 0.478 42.474 42.059 -0.104 0.000 1.220 98 L HN 0.285 nan 8.230 nan 0.000 0.423 99 N N 3.202 121.961 118.700 0.098 0.000 2.184 99 N HA 0.227 4.967 4.740 0.000 0.000 0.206 99 N C -0.351 175.162 175.510 0.006 0.000 1.151 99 N CA -0.034 53.029 53.050 0.022 0.000 0.878 99 N CB 0.397 38.825 38.487 -0.099 0.000 1.014 99 N HN 0.720 nan 8.380 nan 0.000 0.512 100 N N -1.221 117.479 118.700 0.000 0.000 2.451 100 N HA 0.032 4.772 4.740 0.000 0.000 0.233 100 N C 0.515 175.982 175.510 -0.072 0.000 1.718 100 N CA -0.171 52.870 53.050 -0.015 0.000 1.506 100 N CB 0.020 38.523 38.487 0.027 0.000 1.111 100 N HN -0.036 nan 8.380 nan 0.000 1.023 101 G N 0.267 109.017 108.800 -0.083 0.000 3.441 101 G HA2 0.311 4.271 3.960 0.000 0.000 0.263 101 G HA3 0.311 4.271 3.960 0.000 0.000 0.263 101 G C -0.206 174.554 174.900 -0.234 0.000 1.014 101 G CA -0.054 44.960 45.100 -0.143 0.000 0.833 101 G HN 0.107 nan 8.290 nan 0.000 0.514 102 K N 0.106 120.383 120.400 -0.205 0.000 2.208 102 K HA 0.632 4.952 4.320 0.000 0.000 0.247 102 K C -1.388 174.984 176.600 -0.380 0.000 0.953 102 K CA -0.743 55.400 56.287 -0.240 0.000 0.837 102 K CB 2.040 34.486 32.500 -0.090 0.000 1.131 102 K HN 0.019 nan 8.250 nan 0.000 0.431 103 F N 1.268 121.089 119.950 -0.216 0.000 2.422 103 F HA 0.352 4.879 4.527 0.000 0.000 0.333 103 F C -0.475 174.987 175.800 -0.563 0.000 1.095 103 F CA -0.643 57.242 58.000 -0.193 0.000 1.038 103 F CB 0.951 39.894 39.000 -0.095 0.000 1.156 103 F HN 0.328 nan 8.300 nan 0.000 0.483 104 Y N 2.028 122.524 120.300 0.327 0.000 2.326 104 Y HA 0.612 5.162 4.550 0.000 0.000 0.331 104 Y C -0.691 175.393 175.900 0.308 0.000 0.962 104 Y CA -1.105 57.183 58.100 0.312 0.000 1.167 104 Y CB 1.597 40.257 38.460 0.333 0.000 1.148 104 Y HN 0.191 nan 8.280 nan 0.000 0.463 105 V N 2.474 122.444 119.914 0.093 0.000 2.588 105 V HA 0.831 4.951 4.120 0.000 0.000 0.304 105 V C 0.042 175.819 176.094 -0.527 0.000 1.042 105 V CA -0.903 61.211 62.300 -0.310 0.000 0.877 105 V CB 2.016 33.712 31.823 -0.212 0.000 0.996 105 V HN 0.888 nan 8.190 nan 0.000 0.425 106 G N 2.903 111.007 108.800 -1.161 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 -1.379 173.139 174.900 -0.637 0.000 1.316 106 G CA -0.492 44.203 45.100 -0.675 0.000 0.944 106 G HN 0.555 nan 8.290 nan 0.000 0.489 107 V N 1.500 120.907 119.914 -0.844 0.000 2.709 107 V HA 0.578 4.698 4.120 0.000 0.000 0.308 107 V C 0.136 175.694 176.094 -0.893 0.000 1.062 107 V CA -0.852 61.059 62.300 -0.648 0.000 0.901 107 V CB 1.726 33.310 31.823 -0.398 0.000 1.003 107 V HN 1.166 nan 8.190 nan 0.000 0.425 108 C N 2.448 121.492 119.300 -0.427 0.000 2.529 108 C HA 1.040 5.500 4.460 0.000 0.000 0.329 108 C C 0.029 174.883 174.990 -0.227 0.000 1.194 108 C CA -0.611 58.239 59.018 -0.281 0.000 1.779 108 C CB 0.724 28.467 27.740 0.005 0.000 2.322 108 C HN 1.310 nan 8.230 nan 0.000 0.500 109 A N 1.508 124.136 122.820 -0.321 0.000 2.475 109 A HA 0.863 5.183 4.320 0.000 0.000 0.301 109 A C -1.425 175.900 177.584 -0.431 0.000 1.059 109 A CA -0.373 51.534 52.037 -0.216 0.000 0.710 109 A CB 0.875 19.821 19.000 -0.090 0.000 1.288 109 A HN 0.817 nan 8.150 nan 0.000 0.408 110 F N 1.533 121.519 119.950 0.059 0.000 2.402 110 F HA 0.525 5.052 4.527 0.000 0.000 0.355 110 F C -0.019 175.832 175.800 0.086 0.000 1.123 110 F CA -0.521 57.522 58.000 0.072 0.000 1.021 110 F CB 2.144 41.181 39.000 0.061 0.000 1.160 110 F HN 0.270 nan 8.300 nan 0.000 0.451 111 V N 4.376 124.406 119.914 0.194 0.000 2.417 111 V HA 0.500 4.620 4.120 0.000 0.000 0.291 111 V C -0.251 175.984 176.094 0.234 0.000 1.024 111 V CA -0.929 61.498 62.300 0.211 0.000 0.861 111 V CB 1.828 33.769 31.823 0.196 0.000 0.985 111 V HN 0.645 nan 8.190 nan 0.000 0.436 112 R N 3.176 123.820 120.500 0.239 0.000 2.310 112 R HA 0.682 5.022 4.340 0.000 0.000 0.324 112 R C -1.191 175.292 176.300 0.305 0.000 0.955 112 R CA -0.329 55.916 56.100 0.243 0.000 0.830 112 R CB 1.815 32.212 30.300 0.162 0.000 1.154 112 R HN 0.595 nan 8.270 nan 0.000 0.458 113 V N 4.162 124.298 119.914 0.369 0.000 2.532 113 V HA 0.436 4.556 4.120 0.000 0.000 0.295 113 V C -0.936 175.441 176.094 0.472 0.000 1.041 113 V CA -0.299 62.282 62.300 0.469 0.000 0.926 113 V CB 1.779 33.925 31.823 0.539 0.000 0.992 113 V HN 0.883 nan 8.190 nan 0.000 0.457 114 Q N 3.942 124.021 119.800 0.465 0.000 2.423 114 Q HA 0.546 4.886 4.340 0.000 0.000 0.278 114 Q C -1.983 174.258 176.000 0.401 0.000 1.097 114 Q CA -0.859 55.203 55.803 0.432 0.000 0.809 114 Q CB 2.175 31.153 28.738 0.400 0.000 1.391 114 Q HN 0.704 nan 8.270 nan 0.000 0.428 115 L N 2.343 123.669 121.223 0.173 0.000 2.400 115 L HA 0.327 4.667 4.340 0.000 0.000 0.264 115 L C 1.177 177.775 176.870 -0.452 0.000 1.061 115 L CA 0.095 54.905 54.840 -0.050 0.000 0.799 115 L CB 1.057 43.054 42.059 -0.103 0.000 1.240 115 L HN 0.775 nan 8.230 nan 0.000 0.461 116 K N -0.986 119.028 120.400 -0.642 0.000 2.442 116 K HA -0.156 4.164 4.320 0.000 0.000 0.198 116 K C 0.751 176.921 176.600 -0.717 0.000 1.044 116 K CA 1.235 56.834 56.287 -1.147 0.000 0.948 116 K CB -0.012 32.144 32.500 -0.574 0.000 0.762 116 K HN 0.475 nan 8.250 nan 0.000 0.472 117 D N 0.529 120.660 120.400 -0.447 0.000 2.117 117 D HA -0.087 4.553 4.640 0.000 0.000 0.198 117 D C 1.436 177.646 176.300 -0.149 0.000 0.982 117 D CA 2.214 56.078 54.000 -0.226 0.000 0.828 117 D CB 0.069 40.908 40.800 0.064 0.000 0.967 117 D HN 0.481 nan 8.370 nan 0.000 0.464 118 G N -0.861 107.861 108.800 -0.130 0.000 2.253 118 G HA2 -0.210 3.750 3.960 0.000 0.000 0.209 118 G HA3 -0.210 3.750 3.960 0.000 0.000 0.209 118 G C 0.363 175.353 174.900 0.150 0.000 0.997 118 G CA 0.475 45.571 45.100 -0.006 0.000 0.640 118 G HN 0.612 nan 8.290 nan 0.000 0.496 119 S N 0.335 116.089 115.700 0.090 0.000 2.584 119 S HA 0.680 5.150 4.470 0.000 0.000 0.270 119 S C -0.181 174.475 174.600 0.094 0.000 1.346 119 S CA 0.640 58.849 58.200 0.014 0.000 1.018 119 S CB 1.096 64.306 63.200 0.017 0.000 0.899 119 S HN 1.874 nan 8.310 nan 0.000 0.542 120 Y N -2.494 117.724 120.300 -0.138 0.000 2.677 120 Y HA 0.728 5.278 4.550 0.000 0.000 0.334 120 Y C -1.239 174.383 175.900 -0.462 0.000 1.196 120 Y CA -1.386 56.643 58.100 -0.118 0.000 1.059 120 Y CB 0.739 39.200 38.460 0.002 0.000 1.315 120 Y HN 0.840 nan 8.280 nan 0.000 0.455 121 H N -0.033 119.122 119.070 0.142 0.000 2.974 121 H HA 0.522 5.078 4.556 0.000 0.000 0.366 121 H C -1.673 173.744 175.328 0.149 0.000 1.155 121 H CA -0.944 55.108 56.048 0.007 0.000 1.186 121 H CB 2.574 32.159 29.762 -0.296 0.000 1.799 121 H HN 0.781 nan 8.280 nan 0.000 0.541 122 E N 2.281 122.649 120.200 0.280 0.000 2.266 122 E HA 0.329 4.679 4.350 0.000 0.000 0.268 122 E C -1.510 175.205 176.600 0.191 0.000 0.879 122 E CA -0.704 55.839 56.400 0.239 0.000 0.762 122 E CB 2.114 31.958 29.700 0.241 0.000 1.199 122 E HN 0.546 nan 8.360 nan 0.000 0.422 123 D N 1.532 122.036 120.400 0.173 0.000 2.626 123 D HA 0.362 5.002 4.640 0.000 0.000 0.278 123 D C -1.228 175.111 176.300 0.066 0.000 1.211 123 D CA -0.408 53.665 54.000 0.121 0.000 0.903 123 D CB 2.258 43.094 40.800 0.061 0.000 1.408 123 D HN 0.244 nan 8.370 nan 0.000 0.454 124 V N -0.438 119.458 119.914 -0.030 0.000 2.612 124 V HA 0.929 5.049 4.120 0.000 0.000 0.301 124 V C 0.752 176.758 176.094 -0.147 0.000 1.046 124 V CA -0.681 61.451 62.300 -0.281 0.000 0.946 124 V CB 1.346 32.977 31.823 -0.320 0.000 1.003 124 V HN 0.578 nan 8.190 nan 0.000 0.459 125 G N 0.909 109.601 108.800 -0.180 0.000 2.481 125 G HA2 0.635 4.595 3.960 0.000 0.000 0.315 125 G HA3 0.635 4.595 3.960 0.000 0.000 0.315 125 G C -2.194 172.692 174.900 -0.023 0.000 1.231 125 G CA -0.592 44.469 45.100 -0.064 0.000 0.968 125 G HN 0.586 nan 8.290 nan 0.000 0.482 126 Y N -0.256 119.983 120.300 -0.102 0.000 2.462 126 Y HA 0.652 5.202 4.550 0.000 0.000 0.346 126 Y C 0.329 176.187 175.900 -0.070 0.000 0.976 126 Y CA -0.601 57.447 58.100 -0.087 0.000 1.044 126 Y CB 2.608 41.034 38.460 -0.057 0.000 1.230 126 Y HN 0.764 nan 8.280 nan 0.000 0.455 127 G N 2.996 111.517 108.800 -0.465 0.000 2.530 127 G HA2 0.601 4.561 3.960 0.000 0.000 0.316 127 G HA3 0.601 4.561 3.960 0.000 0.000 0.316 127 G C -2.068 172.686 174.900 -0.243 0.000 1.298 127 G CA -0.621 44.322 45.100 -0.260 0.000 0.948 127 G HN 0.529 nan 8.290 nan 0.000 0.486 128 V N 0.680 120.553 119.914 -0.069 0.000 2.823 128 V HA 0.807 4.927 4.120 0.000 0.000 0.312 128 V C -0.175 175.905 176.094 -0.024 0.000 1.072 128 V CA -0.864 61.433 62.300 -0.005 0.000 0.937 128 V CB 2.141 34.037 31.823 0.123 0.000 1.013 128 V HN 0.768 nan 8.190 nan 0.000 0.430 129 S N 2.914 118.599 115.700 -0.025 0.000 2.750 129 S HA 0.529 4.999 4.470 0.000 0.000 0.276 129 S C -1.119 173.456 174.600 -0.043 0.000 1.165 129 S CA -0.540 57.636 58.200 -0.040 0.000 1.047 129 S CB 0.839 63.994 63.200 -0.074 0.000 1.056 129 S HN 0.818 nan 8.310 nan 0.000 0.481 130 E N 2.132 122.304 120.200 -0.047 0.000 2.224 130 E HA 0.577 4.927 4.350 0.000 0.000 0.265 130 E C 0.638 177.095 176.600 -0.237 0.000 0.878 130 E CA -0.475 55.831 56.400 -0.157 0.000 0.759 130 E CB 1.640 31.439 29.700 0.165 0.000 1.164 130 E HN 0.921 nan 8.360 nan 0.000 0.414 131 G N 2.720 111.184 108.800 -0.561 0.000 2.254 131 G HA2 -0.246 3.714 3.960 0.000 0.000 0.225 131 G HA3 -0.246 3.714 3.960 0.000 0.000 0.225 131 G C 0.340 175.156 174.900 -0.139 0.000 1.003 131 G CA -0.412 44.530 45.100 -0.263 0.000 0.622 131 G HN 0.397 nan 8.290 nan 0.000 0.507 132 L N 0.350 121.516 121.223 -0.095 0.000 2.479 132 L HA 0.305 4.645 4.340 0.000 0.000 0.270 132 L C 1.753 178.661 176.870 0.063 0.000 1.236 132 L CA 0.266 55.103 54.840 -0.005 0.000 0.823 132 L CB 0.312 42.377 42.059 0.010 0.000 1.098 132 L HN 0.085 nan 8.230 nan 0.000 0.500 133 K N -0.115 120.340 120.400 0.091 0.000 2.354 133 K HA 0.064 4.384 4.320 0.000 0.000 0.194 133 K C 0.480 177.265 176.600 0.308 0.000 1.038 133 K CA 0.036 56.404 56.287 0.136 0.000 1.052 133 K CB 0.666 33.200 32.500 0.057 0.000 0.861 133 K HN 0.473 nan 8.250 nan 0.000 0.535 134 S N 1.632 117.452 115.700 0.200 0.000 2.452 134 S HA 0.119 4.589 4.470 0.000 0.000 0.284 134 S C 0.905 175.471 174.600 -0.056 0.000 1.171 134 S CA -0.406 57.856 58.200 0.103 0.000 1.064 134 S CB 1.187 64.400 63.200 0.022 0.000 0.967 134 S HN 0.153 nan 8.310 nan 0.000 0.484 135 K N 4.264 124.450 120.400 -0.357 0.000 2.001 135 K HA -0.077 4.243 4.320 0.000 0.000 0.208 135 K C 2.131 178.483 176.600 -0.413 0.000 1.048 135 K CA 1.392 57.126 56.287 -0.922 0.000 0.932 135 K CB -0.497 31.420 32.500 -0.972 0.000 0.715 135 K HN 0.758 nan 8.250 nan 0.000 0.437 136 A N 1.599 124.274 122.820 -0.242 0.000 1.873 136 A HA -0.181 4.139 4.320 0.000 0.000 0.218 136 A C 2.065 179.573 177.584 -0.126 0.000 1.193 136 A CA 1.350 53.294 52.037 -0.155 0.000 0.629 136 A CB -0.686 18.255 19.000 -0.097 0.000 0.826 136 A HN 0.299 nan 8.150 nan 0.000 0.447 137 L N -0.123 121.041 121.223 -0.098 0.000 2.131 137 L HA -0.105 4.235 4.340 0.000 0.000 0.210 137 L C 2.704 179.523 176.870 -0.084 0.000 1.092 137 L CA 1.977 56.775 54.840 -0.070 0.000 0.759 137 L CB -1.474 40.561 42.059 -0.040 0.000 0.903 137 L HN 0.379 nan 8.230 nan 0.000 0.435 138 S N -0.210 115.422 115.700 -0.114 0.000 2.345 138 S HA -0.110 4.360 4.470 0.000 0.000 0.220 138 S C 1.906 176.423 174.600 -0.139 0.000 1.031 138 S CA 0.638 58.768 58.200 -0.117 0.000 0.996 138 S CB -0.103 63.022 63.200 -0.125 0.000 0.882 138 S HN 0.185 nan 8.310 nan 0.000 0.445 139 L N 2.046 123.166 121.223 -0.171 0.000 2.012 139 L HA -0.092 4.248 4.340 0.000 0.000 0.210 139 L C 2.484 179.279 176.870 -0.125 0.000 1.073 139 L CA 1.803 56.548 54.840 -0.159 0.000 0.748 139 L CB -1.342 40.620 42.059 -0.161 0.000 0.891 139 L HN 0.438 nan 8.230 nan 0.000 0.431 140 E N -0.295 119.843 120.200 -0.104 0.000 2.058 140 E HA -0.301 4.049 4.350 0.000 0.000 0.194 140 E C 2.287 178.844 176.600 -0.073 0.000 0.997 140 E CA 1.722 58.075 56.400 -0.078 0.000 0.801 140 E CB -0.067 29.596 29.700 -0.062 0.000 0.746 140 E HN 0.414 nan 8.360 nan 0.000 0.450 141 K N 0.010 120.365 120.400 -0.075 0.000 2.026 141 K HA -0.143 4.177 4.320 0.000 0.000 0.208 141 K C 2.088 178.637 176.600 -0.086 0.000 1.048 141 K CA 1.251 57.498 56.287 -0.066 0.000 0.929 141 K CB -0.223 32.241 32.500 -0.059 0.000 0.713 141 K HN 0.182 nan 8.250 nan 0.000 0.439 142 A N 1.581 124.331 122.820 -0.117 0.000 1.898 142 A HA -0.129 4.191 4.320 0.000 0.000 0.216 142 A C 2.077 179.558 177.584 -0.171 0.000 1.181 142 A CA 1.262 53.201 52.037 -0.164 0.000 0.620 142 A CB -0.407 18.464 19.000 -0.215 0.000 0.819 142 A HN 0.341 nan 8.150 nan 0.000 0.442 143 R N -0.099 120.317 120.500 -0.141 0.000 2.075 143 R HA -0.075 4.265 4.340 0.000 0.000 0.232 143 R C 2.105 178.355 176.300 -0.082 0.000 1.126 143 R CA 1.518 57.547 56.100 -0.118 0.000 0.963 143 R CB -0.306 29.939 30.300 -0.092 0.000 0.858 143 R HN 0.488 nan 8.270 nan 0.000 0.435 144 K N 0.826 121.188 120.400 -0.063 0.000 2.103 144 K HA -0.115 4.205 4.320 0.000 0.000 0.204 144 K C 1.959 178.541 176.600 -0.030 0.000 1.052 144 K CA 1.183 57.451 56.287 -0.032 0.000 0.945 144 K CB 0.041 32.530 32.500 -0.019 0.000 0.722 144 K HN 0.269 nan 8.250 nan 0.000 0.443 145 E N 0.722 120.890 120.200 -0.052 0.000 2.107 145 E HA -0.125 4.225 4.350 0.000 0.000 0.191 145 E C 2.046 178.610 176.600 -0.060 0.000 0.982 145 E CA 0.770 57.141 56.400 -0.048 0.000 0.809 145 E CB -0.044 29.620 29.700 -0.060 0.000 0.756 145 E HN 0.300 nan 8.360 nan 0.000 0.459 146 A N 0.944 123.701 122.820 -0.105 0.000 1.908 146 A HA -0.175 4.145 4.320 0.000 0.000 0.218 146 A C 2.482 180.025 177.584 -0.068 0.000 1.181 146 A CA 1.297 53.257 52.037 -0.129 0.000 0.627 146 A CB -0.719 18.151 19.000 -0.216 0.000 0.818 146 A HN 0.121 nan 8.150 nan 0.000 0.445 147 V N -0.460 119.433 119.914 -0.035 0.000 2.295 147 V HA -0.224 3.896 4.120 0.000 0.000 0.246 147 V C 2.769 178.888 176.094 0.041 0.000 1.049 147 V CA 2.511 64.823 62.300 0.020 0.000 1.024 147 V CB -1.219 30.634 31.823 0.050 0.000 0.648 147 V HN 0.614 nan 8.190 nan 0.000 0.447 148 T N -0.591 113.982 114.554 0.032 0.000 2.708 148 T HA -0.217 4.133 4.350 0.000 0.000 0.266 148 T C 1.739 176.453 174.700 0.023 0.000 1.037 148 T CA 1.816 63.939 62.100 0.038 0.000 1.146 148 T CB -0.395 68.499 68.868 0.044 0.000 0.865 148 T HN 0.555 nan 8.240 nan 0.000 0.435 149 D N 0.742 121.146 120.400 0.006 0.000 2.123 149 D HA -0.063 4.577 4.640 0.000 0.000 0.196 149 D C 2.300 178.605 176.300 0.007 0.000 0.992 149 D CA 1.463 55.465 54.000 0.003 0.000 0.833 149 D CB -0.658 40.139 40.800 -0.006 0.000 0.954 149 D HN 0.391 nan 8.370 nan 0.000 0.455 150 G N 0.174 108.974 108.800 0.001 0.000 2.402 150 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 150 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 150 G C 1.530 176.457 174.900 0.045 0.000 1.162 150 G CA 0.853 45.958 45.100 0.008 0.000 0.777 150 G HN 0.360 nan 8.290 nan 0.000 0.539 151 L N 0.707 121.960 121.223 0.050 0.000 2.042 151 L HA 0.031 4.371 4.340 0.000 0.000 0.210 151 L C 2.637 179.525 176.870 0.030 0.000 1.076 151 L CA 1.989 56.853 54.840 0.040 0.000 0.749 151 L CB -0.573 41.459 42.059 -0.045 0.000 0.893 151 L HN 0.142 nan 8.230 nan 0.000 0.432 152 K N -0.729 119.681 120.400 0.018 0.000 2.026 152 K HA -0.145 4.175 4.320 0.000 0.000 0.208 152 K C 2.163 178.770 176.600 0.011 0.000 1.048 152 K CA 1.721 58.014 56.287 0.010 0.000 0.929 152 K CB -0.221 32.291 32.500 0.019 0.000 0.713 152 K HN 0.354 nan 8.250 nan 0.000 0.439 153 R N 0.546 121.054 120.500 0.014 0.000 2.091 153 R HA -0.129 4.211 4.340 0.000 0.000 0.238 153 R C 2.446 178.747 176.300 0.002 0.000 1.136 153 R CA 1.335 57.437 56.100 0.002 0.000 0.959 153 R CB -0.493 29.810 30.300 0.004 0.000 0.856 153 R HN 0.201 nan 8.270 nan 0.000 0.437 154 A N 1.381 124.226 122.820 0.042 0.000 1.883 154 A HA -0.166 4.154 4.320 0.000 0.000 0.217 154 A C 2.076 179.691 177.584 0.051 0.000 1.186 154 A CA 1.181 53.259 52.037 0.068 0.000 0.624 154 A CB -0.459 18.636 19.000 0.159 0.000 0.822 154 A HN 0.105 nan 8.150 nan 0.000 0.444 155 L N 0.040 121.327 121.223 0.107 0.000 2.083 155 L HA -0.138 4.202 4.340 0.000 0.000 0.209 155 L C 2.542 179.482 176.870 0.117 0.000 1.083 155 L CA 1.657 56.614 54.840 0.194 0.000 0.752 155 L CB -1.176 40.931 42.059 0.080 0.000 0.899 155 L HN 0.407 nan 8.230 nan 0.000 0.433 156 R N -1.031 119.467 120.500 -0.003 0.000 2.154 156 R HA -0.190 4.150 4.340 0.000 0.000 0.248 156 R C 2.147 178.370 176.300 -0.129 0.000 1.155 156 R CA 1.551 57.617 56.100 -0.058 0.000 0.979 156 R CB -0.632 29.622 30.300 -0.076 0.000 0.869 156 R HN 0.341 nan 8.270 nan 0.000 0.452 157 S N 0.519 116.048 115.700 -0.284 0.000 2.440 157 S HA -0.112 4.358 4.470 0.000 0.000 0.238 157 S C 1.411 175.679 174.600 -0.554 0.000 1.010 157 S CA 1.160 59.002 58.200 -0.596 0.000 0.972 157 S CB -0.232 62.249 63.200 -1.198 0.000 0.774 157 S HN 0.278 nan 8.310 nan 0.000 0.501 158 F N 1.323 121.198 119.950 -0.125 0.000 2.661 158 F HA 0.293 4.820 4.527 0.000 0.000 0.298 158 F C 1.577 177.365 175.800 -0.019 0.000 1.137 158 F CA 0.414 58.425 58.000 0.019 0.000 1.454 158 F CB 0.139 39.250 39.000 0.184 0.000 1.103 158 F HN 0.334 nan 8.300 nan 0.000 0.577 159 G N -0.679 108.162 108.800 0.069 0.000 2.368 159 G HA2 -0.115 3.845 3.960 0.000 0.000 0.302 159 G HA3 -0.115 3.845 3.960 0.000 0.000 0.302 159 G C -0.190 174.665 174.900 -0.075 0.000 1.329 159 G CA -0.633 44.462 45.100 -0.008 0.000 0.935 159 G HN -0.161 nan 8.290 nan 0.000 0.590 160 N N -0.008 118.625 118.700 -0.112 0.000 2.084 160 N HA -0.139 4.601 4.740 0.000 0.000 0.190 160 N C 2.650 178.040 175.510 -0.200 0.000 1.030 160 N CA 1.903 54.849 53.050 -0.174 0.000 0.849 160 N CB -0.483 37.895 38.487 -0.182 0.000 1.012 160 N HN 0.907 nan 8.380 nan 0.000 0.423 161 A N 0.687 123.397 122.820 -0.183 0.000 2.076 161 A HA -0.074 4.246 4.320 0.000 0.000 0.220 161 A C 1.728 179.160 177.584 -0.253 0.000 1.160 161 A CA 0.932 52.830 52.037 -0.232 0.000 0.653 161 A CB -0.209 18.660 19.000 -0.218 0.000 0.801 161 A HN 0.167 nan 8.150 nan 0.000 0.455 162 L N -1.893 119.226 121.223 -0.174 0.000 2.769 162 L HA 0.266 4.606 4.340 0.000 0.000 0.240 162 L C 1.442 178.234 176.870 -0.130 0.000 1.163 162 L CA 1.308 56.062 54.840 -0.144 0.000 0.962 162 L CB -0.500 41.544 42.059 -0.026 0.000 1.258 162 L HN 0.620 nan 8.230 nan 0.000 0.513 163 G N 0.000 108.701 108.800 -0.165 0.000 2.205 163 G HA2 -0.263 3.697 3.960 0.000 0.000 0.180 163 G HA3 -0.263 3.697 3.960 0.000 0.000 0.180 163 G C 0.994 175.806 174.900 -0.147 0.000 1.004 163 G CA 0.292 45.303 45.100 -0.147 0.000 0.670 163 G HN 0.359 nan 8.290 nan 0.000 0.496 164 N N 0.471 119.080 118.700 -0.151 0.000 2.381 164 N HA -0.141 4.599 4.740 0.000 0.000 0.182 164 N C 2.507 177.904 175.510 -0.189 0.000 1.025 164 N CA 1.963 54.927 53.050 -0.144 0.000 0.888 164 N CB -0.289 38.123 38.487 -0.125 0.000 0.965 164 N HN 0.813 nan 8.380 nan 0.000 0.438 165 C N -0.294 118.823 119.300 -0.306 0.000 2.466 165 C HA 0.096 4.556 4.460 0.000 0.000 0.278 165 C C 2.505 177.248 174.990 -0.412 0.000 1.288 165 C CA -0.500 58.222 59.018 -0.493 0.000 1.722 165 C CB -1.480 25.690 27.740 -0.950 0.000 2.017 165 C HN 0.354 nan 8.230 nan 0.000 0.488 166 I N 2.587 122.982 120.570 -0.292 0.000 2.354 166 I HA -0.179 3.991 4.170 0.000 0.000 0.258 166 I C 1.913 178.065 176.117 0.059 0.000 1.111 166 I CA 1.983 63.262 61.300 -0.035 0.000 1.390 166 I CB -0.432 37.563 38.000 -0.009 0.000 1.072 166 I HN 0.556 nan 8.210 nan 0.000 0.441 167 L N -1.698 119.532 121.223 0.011 0.000 2.808 167 L HA 0.354 4.694 4.340 0.000 0.000 0.246 167 L C 0.418 177.315 176.870 0.045 0.000 1.153 167 L CA 0.049 54.912 54.840 0.039 0.000 0.956 167 L CB -1.411 40.657 42.059 0.015 0.000 1.270 167 L HN -0.008 nan 8.230 nan 0.000 0.528 168 D N 1.926 122.357 120.400 0.052 0.000 2.374 168 D HA 0.092 4.732 4.640 0.000 0.000 0.240 168 D C 1.077 177.450 176.300 0.122 0.000 1.229 168 D CA 0.201 54.240 54.000 0.065 0.000 0.895 168 D CB 1.104 41.926 40.800 0.037 0.000 1.046 168 D HN 0.159 nan 8.370 nan 0.000 0.498 169 K N 2.174 122.620 120.400 0.076 0.000 2.173 169 K HA -0.169 4.151 4.320 0.000 0.000 0.207 169 K C 0.987 177.623 176.600 0.060 0.000 1.046 169 K CA 1.292 57.617 56.287 0.064 0.000 0.929 169 K CB 0.218 32.741 32.500 0.038 0.000 0.720 169 K HN 0.478 nan 8.250 nan 0.000 0.453 170 D N -0.318 120.123 120.400 0.069 0.000 2.224 170 D HA -0.144 4.496 4.640 0.000 0.000 0.205 170 D C 1.715 178.062 176.300 0.077 0.000 0.965 170 D CA 0.900 54.933 54.000 0.056 0.000 0.852 170 D CB -0.070 40.761 40.800 0.050 0.000 0.947 170 D HN 0.276 nan 8.370 nan 0.000 0.494 171 Y N 1.701 121.996 120.300 -0.008 0.000 2.184 171 Y HA -0.061 4.489 4.550 0.000 0.000 0.290 171 Y C 2.185 178.081 175.900 -0.007 0.000 1.129 171 Y CA 1.000 59.094 58.100 -0.010 0.000 1.144 171 Y CB -0.450 38.001 38.460 -0.014 0.000 0.995 171 Y HN -0.175 nan 8.280 nan 0.000 0.513 172 L N 0.181 121.381 121.223 -0.037 0.000 2.012 172 L HA -0.258 4.082 4.340 0.000 0.000 0.210 172 L C 2.775 179.555 176.870 -0.150 0.000 1.073 172 L CA 1.952 56.712 54.840 -0.132 0.000 0.748 172 L CB -0.631 41.443 42.059 0.025 0.000 0.891 172 L HN 0.178 nan 8.230 nan 0.000 0.431 173 R N 0.126 120.581 120.500 -0.074 0.000 2.094 173 R HA -0.216 4.124 4.340 0.000 0.000 0.239 173 R C 2.530 178.776 176.300 -0.089 0.000 1.137 173 R CA 2.022 58.086 56.100 -0.060 0.000 0.943 173 R CB -0.333 29.951 30.300 -0.025 0.000 0.850 173 R HN 0.363 nan 8.270 nan 0.000 0.433 174 S N -0.304 115.332 115.700 -0.106 0.000 2.555 174 S HA -0.027 4.443 4.470 0.000 0.000 0.230 174 S C 1.817 176.318 174.600 -0.166 0.000 0.978 174 S CA 0.438 58.574 58.200 -0.107 0.000 0.934 174 S CB -0.088 63.069 63.200 -0.072 0.000 0.766 174 S HN 0.401 nan 8.310 nan 0.000 0.533 175 L N 0.972 122.039 121.223 -0.261 0.000 2.162 175 L HA 0.079 4.419 4.340 0.000 0.000 0.205 175 L C 2.492 179.269 176.870 -0.156 0.000 1.086 175 L CA 0.716 55.388 54.840 -0.280 0.000 0.778 175 L CB -0.470 41.331 42.059 -0.431 0.000 0.928 175 L HN 0.383 nan 8.230 nan 0.000 0.446 176 N N 0.653 119.278 118.700 -0.126 0.000 2.223 176 N HA -0.162 4.578 4.740 0.000 0.000 0.185 176 N C 0.774 176.247 175.510 -0.061 0.000 1.016 176 N CA 0.989 53.993 53.050 -0.078 0.000 0.863 176 N CB 0.045 38.496 38.487 -0.060 0.000 0.983 176 N HN 0.294 nan 8.380 nan 0.000 0.429 177 K N 0.974 121.336 120.400 -0.063 0.000 3.025 177 K HA 0.165 4.485 4.320 0.000 0.000 0.260 177 K C -0.066 176.507 176.600 -0.045 0.000 1.023 177 K CA 0.174 56.433 56.287 -0.047 0.000 1.194 177 K CB 0.054 32.528 32.500 -0.042 0.000 1.094 177 K HN 0.133 nan 8.250 nan 0.000 0.460 178 L N 0.055 121.249 121.223 -0.048 0.000 2.257 178 L HA 0.531 4.871 4.340 0.000 0.000 0.257 178 L C -2.244 174.605 176.870 -0.034 0.000 1.033 178 L CA -2.461 52.354 54.840 -0.041 0.000 0.835 178 L CB 1.243 43.272 42.059 -0.050 0.000 1.398 178 L HN -0.020 nan 8.230 nan 0.000 0.429 179 P HA 0.396 nan 4.420 nan 0.000 0.279 179 P C -0.752 176.533 177.300 -0.025 0.000 1.252 179 P CA -0.724 62.361 63.100 -0.024 0.000 0.811 179 P CB 0.654 32.342 31.700 -0.020 0.000 1.035 180 R N 0.914 121.401 120.500 -0.022 0.000 3.016 180 R HA 0.141 4.481 4.340 0.000 0.000 0.285 180 R C 0.111 176.397 176.300 -0.024 0.000 1.041 180 R CA 0.377 56.463 56.100 -0.022 0.000 1.196 180 R CB -0.070 30.219 30.300 -0.018 0.000 1.160 180 R HN 0.594 nan 8.270 nan 0.000 0.530 181 Q N -0.150 119.634 119.800 -0.025 0.000 2.444 181 Q HA 0.248 4.588 4.340 0.000 0.000 0.239 181 Q C -1.013 174.971 176.000 -0.027 0.000 0.853 181 Q CA -0.613 55.173 55.803 -0.028 0.000 0.856 181 Q CB 0.552 29.270 28.738 -0.034 0.000 1.413 181 Q HN 0.595 nan 8.270 nan 0.000 0.437 182 L N 0.412 121.621 121.223 -0.023 0.000 2.562 182 L HA 0.452 4.792 4.340 0.000 0.000 0.271 182 L C -1.921 174.934 176.870 -0.024 0.000 1.167 182 L CA -1.670 53.157 54.840 -0.021 0.000 0.917 182 L CB -0.497 41.552 42.059 -0.017 0.000 1.187 182 L HN 0.397 nan 8.230 nan 0.000 0.482 183 P HA -0.040 nan 4.420 nan 0.000 0.212 183 P C 0.535 177.821 177.300 -0.024 0.000 1.069 183 P CA 0.188 63.273 63.100 -0.025 0.000 1.331 183 P CB -0.090 31.600 31.700 -0.017 0.000 1.513 184 L N 2.121 123.325 121.223 -0.031 0.000 2.677 184 L HA -0.145 4.195 4.340 0.000 0.000 0.320 184 L C 0.901 177.757 176.870 -0.022 0.000 1.275 184 L CA 0.835 55.658 54.840 -0.028 0.000 0.854 184 L CB 0.481 42.518 42.059 -0.036 0.000 1.086 184 L HN 0.325 nan 8.230 nan 0.000 0.533 185 E N 2.728 122.917 120.200 -0.018 0.000 2.283 185 E HA 0.231 4.581 4.350 0.000 0.000 0.278 185 E C -0.629 175.962 176.600 -0.015 0.000 1.027 185 E CA -0.505 55.886 56.400 -0.015 0.000 0.843 185 E CB 1.586 31.279 29.700 -0.012 0.000 1.062 185 E HN 0.317 nan 8.360 nan 0.000 0.401 186 V N 2.542 122.448 119.914 -0.014 0.000 2.488 186 V HA 0.007 4.127 4.120 0.000 0.000 0.277 186 V C 0.355 176.443 176.094 -0.010 0.000 1.046 186 V CA -0.481 61.812 62.300 -0.013 0.000 0.986 186 V CB 1.004 32.819 31.823 -0.013 0.000 0.989 186 V HN 0.498 nan 8.190 nan 0.000 0.475 187 D N 4.574 124.969 120.400 -0.009 0.000 2.441 187 D HA 0.242 4.882 4.640 0.000 0.000 0.221 187 D C 0.542 176.839 176.300 -0.005 0.000 1.156 187 D CA -0.198 53.798 54.000 -0.007 0.000 0.896 187 D CB 0.657 41.453 40.800 -0.006 0.000 1.028 187 D HN 0.488 nan 8.370 nan 0.000 0.509 188 L N 3.251 124.470 121.223 -0.006 0.000 2.801 188 L HA 0.060 4.400 4.340 0.000 0.000 0.250 188 L C 1.829 178.697 176.870 -0.004 0.000 1.222 188 L CA -0.044 54.793 54.840 -0.005 0.000 1.054 188 L CB -0.537 41.517 42.059 -0.007 0.000 1.330 188 L HN 0.317 nan 8.230 nan 0.000 0.426 189 T N -0.277 114.275 114.554 -0.004 0.000 2.643 189 T HA -0.177 4.173 4.350 0.000 0.000 0.264 189 T C 1.336 176.034 174.700 -0.002 0.000 1.045 189 T CA 1.426 63.524 62.100 -0.003 0.000 1.155 189 T CB -0.042 68.824 68.868 -0.002 0.000 0.863 189 T HN 0.355 nan 8.240 nan 0.000 0.420 190 K N 1.535 121.934 120.400 -0.001 0.000 2.827 190 K HA 0.533 4.853 4.320 0.000 0.000 0.222 190 K C -0.037 176.562 176.600 -0.001 0.000 1.114 190 K CA -0.489 55.798 56.287 -0.001 0.000 1.206 190 K CB 0.428 32.928 32.500 0.001 0.000 1.035 190 K HN 0.252 nan 8.250 nan 0.000 0.464 191 A N 1.687 124.506 122.820 -0.002 0.000 2.462 191 A HA 0.053 4.373 4.320 0.000 0.000 0.243 191 A C 0.087 177.669 177.584 -0.004 0.000 1.076 191 A CA -0.187 51.849 52.037 -0.003 0.000 0.773 191 A CB 0.251 19.249 19.000 -0.004 0.000 1.010 191 A HN 0.334 nan 8.150 nan 0.000 0.493 192 K N 1.172 121.570 120.400 -0.004 0.000 2.412 192 K HA 0.182 4.502 4.320 0.000 0.000 0.281 192 K C 0.424 177.020 176.600 -0.006 0.000 1.027 192 K CA 0.132 56.416 56.287 -0.006 0.000 0.989 192 K CB 0.281 32.777 32.500 -0.007 0.000 0.935 192 K HN 0.777 nan 8.250 nan 0.000 0.475 193 R N 1.776 122.272 120.500 -0.007 0.000 2.513 193 R HA 0.079 4.419 4.340 0.000 0.000 0.245 193 R C 0.163 176.458 176.300 -0.008 0.000 0.908 193 R CA -0.040 56.055 56.100 -0.007 0.000 1.023 193 R CB 0.837 31.133 30.300 -0.007 0.000 1.338 193 R HN 0.636 nan 8.270 nan 0.000 0.575 194 Q N -0.066 119.728 119.800 -0.009 0.000 2.286 194 Q HA 0.246 4.586 4.340 0.000 0.000 0.250 194 Q C -0.399 175.594 176.000 -0.011 0.000 1.021 194 Q CA -0.833 54.964 55.803 -0.010 0.000 0.930 194 Q CB 1.347 30.079 28.738 -0.010 0.000 1.266 194 Q HN -0.157 nan 8.270 nan 0.000 0.491 195 D N -0.071 120.322 120.400 -0.013 0.000 2.429 195 D HA 0.036 4.676 4.640 0.000 0.000 0.242 195 D C 0.482 176.772 176.300 -0.016 0.000 1.076 195 D CA 0.068 54.059 54.000 -0.014 0.000 0.955 195 D CB -0.086 40.705 40.800 -0.014 0.000 1.076 195 D HN 0.191 nan 8.370 nan 0.000 0.448 196 L N 2.057 123.270 121.223 -0.016 0.000 2.811 196 L HA -0.153 4.187 4.340 0.000 0.000 0.304 196 L C -0.084 176.777 176.870 -0.015 0.000 1.227 196 L CA 1.219 56.049 54.840 -0.016 0.000 0.880 196 L CB -0.058 41.991 42.059 -0.017 0.000 1.169 196 L HN 0.172 nan 8.230 nan 0.000 0.498 197 E N 7.345 127.536 120.200 -0.016 0.000 2.346 197 E HA 0.243 4.593 4.350 0.000 0.000 0.239 197 E C -1.779 174.816 176.600 -0.009 0.000 0.943 197 E CA -1.602 54.790 56.400 -0.014 0.000 0.751 197 E CB 1.412 31.100 29.700 -0.021 0.000 1.241 197 E HN 0.432 nan 8.360 nan 0.000 0.423 198 P HA -0.230 nan 4.420 nan 0.000 0.216 198 P C 1.430 178.733 177.300 0.006 0.000 1.157 198 P CA 1.617 64.715 63.100 -0.003 0.000 0.880 198 P CB 0.352 32.050 31.700 -0.004 0.000 0.791 199 S N -1.323 114.382 115.700 0.009 0.000 2.371 199 S HA -0.088 4.382 4.470 0.000 0.000 0.224 199 S C 2.085 176.698 174.600 0.022 0.000 1.029 199 S CA 1.018 59.228 58.200 0.018 0.000 0.978 199 S CB -1.665 61.544 63.200 0.016 0.000 0.833 199 S HN -0.073 nan 8.310 nan 0.000 0.466 200 V N 2.558 122.479 119.914 0.011 0.000 2.282 200 V HA -0.215 3.905 4.120 0.000 0.000 0.249 200 V C 2.908 179.016 176.094 0.023 0.000 1.057 200 V CA 2.452 64.757 62.300 0.008 0.000 1.032 200 V CB -0.830 30.984 31.823 -0.016 0.000 0.645 200 V HN 0.539 nan 8.190 nan 0.000 0.447 201 E N 0.070 120.282 120.200 0.020 0.000 2.208 201 E HA -0.216 4.134 4.350 0.000 0.000 0.193 201 E C 2.174 178.811 176.600 0.061 0.000 0.988 201 E CA 1.577 57.995 56.400 0.030 0.000 0.828 201 E CB -0.216 29.488 29.700 0.006 0.000 0.763 201 E HN 0.688 nan 8.360 nan 0.000 0.478 202 E N -0.489 119.745 120.200 0.057 0.000 2.046 202 E HA -0.139 4.211 4.350 0.000 0.000 0.190 202 E C 1.926 178.592 176.600 0.111 0.000 0.982 202 E CA 0.924 57.377 56.400 0.089 0.000 0.800 202 E CB -0.210 29.527 29.700 0.062 0.000 0.756 202 E HN 0.313 nan 8.360 nan 0.000 0.449 203 A N 1.511 124.376 122.820 0.074 0.000 1.933 203 A HA -0.162 4.158 4.320 0.000 0.000 0.218 203 A C 2.216 179.842 177.584 0.070 0.000 1.175 203 A CA 1.295 53.370 52.037 0.064 0.000 0.628 203 A CB -0.521 18.510 19.000 0.052 0.000 0.814 203 A HN 0.165 nan 8.150 nan 0.000 0.444 204 R N -2.268 118.280 120.500 0.081 0.000 2.152 204 R HA -0.159 4.181 4.340 0.000 0.000 0.232 204 R C 1.891 178.264 176.300 0.122 0.000 1.117 204 R CA 1.610 57.760 56.100 0.084 0.000 0.981 204 R CB -0.295 30.050 30.300 0.075 0.000 0.870 204 R HN 0.677 nan 8.270 nan 0.000 0.451 205 Y N 1.036 121.341 120.300 0.009 0.000 2.365 205 Y HA 0.015 4.565 4.550 0.000 0.000 0.293 205 Y C 1.559 177.464 175.900 0.008 0.000 1.119 205 Y CA 1.032 59.136 58.100 0.007 0.000 1.203 205 Y CB 0.037 38.500 38.460 0.005 0.000 1.026 205 Y HN 0.056 nan 8.280 nan 0.000 0.549 206 N N -0.495 118.194 118.700 -0.019 0.000 2.409 206 N HA -0.107 4.633 4.740 0.000 0.000 0.179 206 N C 2.021 177.483 175.510 -0.080 0.000 1.032 206 N CA 1.123 54.119 53.050 -0.090 0.000 0.898 206 N CB -0.276 38.205 38.487 -0.009 0.000 0.971 206 N HN 0.470 nan 8.380 nan 0.000 0.441 207 S N 0.468 116.145 115.700 -0.039 0.000 2.371 207 S HA -0.083 4.387 4.470 0.000 0.000 0.224 207 S C 2.037 176.609 174.600 -0.047 0.000 1.029 207 S CA 0.622 58.807 58.200 -0.025 0.000 0.978 207 S CB -0.747 62.458 63.200 0.007 0.000 0.833 207 S HN 0.335 nan 8.310 nan 0.000 0.466 208 C N 2.456 121.715 119.300 -0.067 0.000 2.452 208 C HA 0.279 4.739 4.460 0.000 0.000 0.300 208 C C 1.414 176.347 174.990 -0.096 0.000 1.509 208 C CA -0.273 58.703 59.018 -0.072 0.000 1.722 208 C CB -2.269 25.425 27.740 -0.078 0.000 1.591 208 C HN 0.497 nan 8.230 nan 0.000 0.592 209 R N 0.000 120.439 120.500 -0.101 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 30.222 30.300 -0.131 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535