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_D 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 0.000 176.851 176.870 -0.032 0.000 1.165 24 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 24 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 25 C N -1.873 117.419 119.300 -0.014 0.000 2.574 25 C HA 0.489 4.949 4.460 0.000 0.000 0.335 25 C C 1.157 176.159 174.990 0.020 0.000 1.493 25 C CA -0.951 58.079 59.018 0.021 0.000 2.217 25 C CB -0.220 27.544 27.740 0.039 0.000 2.056 25 C HN 0.378 nan 8.230 nan 0.000 0.607 26 F N 1.473 121.387 119.950 -0.060 0.000 2.608 26 F HA 0.425 4.952 4.527 0.000 0.000 0.380 26 F C 1.494 177.263 175.800 -0.053 0.000 1.083 26 F CA 2.110 60.069 58.000 -0.067 0.000 1.266 26 F CB 0.082 39.041 39.000 -0.068 0.000 1.076 26 F HN 1.254 nan 8.300 nan 0.000 0.574 27 G N 3.991 112.402 108.800 -0.649 0.000 2.217 27 G HA2 -0.309 3.651 3.960 0.000 0.000 0.246 27 G HA3 -0.309 3.651 3.960 0.000 0.000 0.246 27 G C 0.626 175.403 174.900 -0.206 0.000 0.990 27 G CA 0.415 45.311 45.100 -0.339 0.000 0.627 27 G HN 0.636 nan 8.290 nan 0.000 0.522 28 Q N -0.646 119.039 119.800 -0.192 0.000 2.139 28 Q HA 0.367 4.707 4.340 0.000 0.000 0.219 28 Q C 0.793 176.705 176.000 -0.147 0.000 0.805 28 Q CA -0.170 55.556 55.803 -0.128 0.000 1.024 28 Q CB 1.026 29.719 28.738 -0.075 0.000 1.163 28 Q HN 0.528 nan 8.270 nan 0.000 0.485 29 C N 1.094 120.261 119.300 -0.223 0.000 2.480 29 C HA 0.375 4.835 4.460 0.000 0.000 0.358 29 C C 0.236 175.093 174.990 -0.222 0.000 1.309 29 C CA -0.247 58.635 59.018 -0.227 0.000 2.465 29 C CB 0.892 28.441 27.740 -0.319 0.000 2.379 29 C HN 0.400 nan 8.230 nan 0.000 0.642 30 Q N -0.041 119.646 119.800 -0.188 0.000 2.305 30 Q HA 0.390 4.730 4.340 0.000 0.000 0.271 30 Q C -1.795 174.145 176.000 -0.100 0.000 1.046 30 Q CA -0.416 55.320 55.803 -0.112 0.000 0.798 30 Q CB 1.160 29.870 28.738 -0.047 0.000 1.286 30 Q HN 0.743 nan 8.270 nan 0.000 0.435 31 Y N 1.257 121.565 120.300 0.012 0.000 2.497 31 Y HA 0.055 4.605 4.550 0.000 0.000 0.334 31 Y C 1.179 177.113 175.900 0.057 0.000 1.199 31 Y CA 0.539 58.672 58.100 0.056 0.000 1.425 31 Y CB 0.958 39.494 38.460 0.127 0.000 1.291 31 Y HN 0.546 nan 8.280 nan 0.000 0.562 32 T N -0.824 113.875 114.554 0.241 0.000 2.899 32 T HA 0.379 4.729 4.350 0.000 0.000 0.295 32 T C 1.228 176.049 174.700 0.202 0.000 1.033 32 T CA -0.401 61.793 62.100 0.157 0.000 1.084 32 T CB 1.457 70.394 68.868 0.116 0.000 0.979 32 T HN 0.794 nan 8.240 nan 0.000 0.532 33 A N 0.729 123.639 122.820 0.149 0.000 1.917 33 A HA -0.135 4.185 4.320 0.000 0.000 0.219 33 A C 2.309 180.001 177.584 0.181 0.000 1.182 33 A CA 1.953 54.097 52.037 0.179 0.000 0.633 33 A CB -1.073 17.996 19.000 0.114 0.000 0.819 33 A HN 1.028 nan 8.150 nan 0.000 0.448 34 E N -0.734 119.538 120.200 0.119 0.000 2.031 34 E HA -0.233 4.117 4.350 0.000 0.000 0.193 34 E C 2.119 178.758 176.600 0.065 0.000 0.994 34 E CA 1.350 57.796 56.400 0.077 0.000 0.800 34 E CB -0.141 29.594 29.700 0.059 0.000 0.752 34 E HN 0.777 nan 8.360 nan 0.000 0.447 35 E N -0.524 119.745 120.200 0.114 0.000 2.072 35 E HA -0.223 4.127 4.350 0.000 0.000 0.191 35 E C 2.058 178.664 176.600 0.011 0.000 0.985 35 E CA 1.014 57.478 56.400 0.107 0.000 0.801 35 E CB -0.273 29.574 29.700 0.244 0.000 0.750 35 E HN 0.303 nan 8.360 nan 0.000 0.452 36 Y N 1.718 122.015 120.300 -0.005 0.000 2.081 36 Y HA -0.331 4.219 4.550 0.000 0.000 0.280 36 Y C 2.321 178.165 175.900 -0.094 0.000 1.163 36 Y CA 2.489 60.514 58.100 -0.125 0.000 1.135 36 Y CB -0.661 37.779 38.460 -0.034 0.000 0.970 36 Y HN 0.076 nan 8.280 nan 0.000 0.498 37 Q N 0.058 119.595 119.800 -0.439 0.000 2.096 37 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 37 Q C 2.367 178.159 176.000 -0.346 0.000 0.982 37 Q CA 1.714 57.244 55.803 -0.456 0.000 0.850 37 Q CB -0.407 28.274 28.738 -0.094 0.000 0.901 37 Q HN 0.650 nan 8.270 nan 0.000 0.422 38 A N 0.694 123.382 122.820 -0.219 0.000 1.902 38 A HA -0.161 4.159 4.320 0.000 0.000 0.217 38 A C 1.974 179.429 177.584 -0.215 0.000 1.181 38 A CA 1.287 53.224 52.037 -0.166 0.000 0.623 38 A CB -0.585 18.356 19.000 -0.098 0.000 0.818 38 A HN 0.453 nan 8.150 nan 0.000 0.443 39 I N -1.085 119.322 120.570 -0.272 0.000 2.252 39 I HA -0.227 3.943 4.170 0.000 0.000 0.245 39 I C 2.769 178.713 176.117 -0.289 0.000 1.102 39 I CA 1.042 62.173 61.300 -0.281 0.000 1.385 39 I CB -0.366 37.462 38.000 -0.288 0.000 1.064 39 I HN 0.313 nan 8.210 nan 0.000 0.414 40 Q N 1.316 120.861 119.800 -0.425 0.000 2.112 40 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 40 Q C 2.165 178.037 176.000 -0.213 0.000 0.987 40 Q CA 1.871 57.468 55.803 -0.342 0.000 0.858 40 Q CB -0.156 28.264 28.738 -0.530 0.000 0.905 40 Q HN 0.505 nan 8.270 nan 0.000 0.420 41 K N -0.424 119.846 120.400 -0.216 0.000 2.025 41 K HA -0.045 4.275 4.320 0.000 0.000 0.207 41 K C 2.086 178.606 176.600 -0.132 0.000 1.049 41 K CA 1.073 57.273 56.287 -0.145 0.000 0.933 41 K CB -0.214 32.209 32.500 -0.127 0.000 0.714 41 K HN 0.152 nan 8.250 nan 0.000 0.438 42 A N 1.527 124.255 122.820 -0.153 0.000 1.940 42 A HA -0.161 4.159 4.320 0.000 0.000 0.219 42 A C 2.104 179.596 177.584 -0.155 0.000 1.176 42 A CA 1.359 53.306 52.037 -0.150 0.000 0.631 42 A CB -0.764 18.131 19.000 -0.176 0.000 0.814 42 A HN 0.189 nan 8.150 nan 0.000 0.446 43 L N -1.063 120.065 121.223 -0.157 0.000 2.191 43 L HA -0.196 4.144 4.340 0.000 0.000 0.212 43 L C 2.758 179.565 176.870 -0.106 0.000 1.103 43 L CA 1.173 55.937 54.840 -0.128 0.000 0.769 43 L CB -0.435 41.582 42.059 -0.071 0.000 0.908 43 L HN 0.389 nan 8.230 nan 0.000 0.438 44 R N -0.107 120.335 120.500 -0.097 0.000 2.148 44 R HA -0.078 4.262 4.340 0.000 0.000 0.227 44 R C 0.589 176.834 176.300 -0.092 0.000 1.103 44 R CA 0.379 56.429 56.100 -0.084 0.000 0.983 44 R CB -0.236 30.023 30.300 -0.069 0.000 0.874 44 R HN 0.513 nan 8.270 nan 0.000 0.451 45 Q N 1.511 121.252 119.800 -0.099 0.000 2.315 45 Q HA 0.011 4.351 4.340 0.000 0.000 0.289 45 Q C -0.153 175.775 176.000 -0.119 0.000 1.044 45 Q CA 0.445 56.193 55.803 -0.092 0.000 0.920 45 Q CB 0.520 29.203 28.738 -0.091 0.000 1.214 45 Q HN 0.080 nan 8.270 nan 0.000 0.392 46 R N 1.931 122.377 120.500 -0.089 0.000 2.528 46 R HA 0.435 4.775 4.340 0.000 0.000 0.271 46 R C -0.048 176.211 176.300 -0.068 0.000 1.056 46 R CA -0.564 55.455 56.100 -0.135 0.000 1.117 46 R CB 0.403 30.677 30.300 -0.042 0.000 1.085 46 R HN 0.542 nan 8.270 nan 0.000 0.530 47 L N -0.521 120.651 121.223 -0.085 0.000 2.343 47 L HA 0.551 4.891 4.340 0.000 0.000 0.275 47 L C 0.888 177.893 176.870 0.226 0.000 1.056 47 L CA -0.985 53.844 54.840 -0.020 0.000 0.804 47 L CB 0.718 42.572 42.059 -0.341 0.000 1.203 47 L HN 0.587 nan 8.230 nan 0.000 0.440 48 G N 1.026 109.989 108.800 0.272 0.000 2.684 48 G HA2 0.268 4.228 3.960 0.000 0.000 0.255 48 G HA3 0.268 4.228 3.960 0.000 0.000 0.255 48 G C -1.792 173.230 174.900 0.203 0.000 1.219 48 G CA -0.929 44.301 45.100 0.216 0.000 0.901 48 G HN 0.595 nan 8.290 nan 0.000 0.548 49 P HA -0.073 nan 4.420 nan 0.000 0.221 49 P C 1.571 178.873 177.300 0.003 0.000 1.145 49 P CA 1.069 64.185 63.100 0.026 0.000 0.795 49 P CB 0.183 31.874 31.700 -0.016 0.000 0.775 50 E N -1.495 118.684 120.200 -0.035 0.000 2.472 50 E HA -0.167 4.183 4.350 0.000 0.000 0.200 50 E C 0.976 177.405 176.600 -0.284 0.000 1.046 50 E CA 1.116 57.412 56.400 -0.173 0.000 0.871 50 E CB -0.927 28.620 29.700 -0.256 0.000 0.806 50 E HN 0.427 nan 8.360 nan 0.000 0.533 51 Y N 0.519 120.799 120.300 -0.034 0.000 2.522 51 Y HA 0.163 4.713 4.550 0.000 0.000 0.277 51 Y C 1.120 176.967 175.900 -0.088 0.000 1.104 51 Y CA -0.436 57.630 58.100 -0.056 0.000 1.260 51 Y CB 0.579 39.017 38.460 -0.038 0.000 1.151 51 Y HN -0.088 nan 8.280 nan 0.000 0.539 52 I N 1.561 122.182 120.570 0.084 0.000 2.441 52 I HA 0.156 4.326 4.170 0.000 0.000 0.287 52 I C 0.411 176.443 176.117 -0.140 0.000 1.049 52 I CA -0.289 60.996 61.300 -0.025 0.000 1.381 52 I CB 0.201 38.213 38.000 0.022 0.000 1.409 52 I HN 0.018 nan 8.210 nan 0.000 0.523 53 S N 4.269 119.774 115.700 -0.325 0.000 2.671 53 S HA 0.912 5.382 4.470 0.000 0.000 0.299 53 S C -0.332 174.013 174.600 -0.425 0.000 1.116 53 S CA -0.730 57.241 58.200 -0.382 0.000 0.912 53 S CB 2.248 65.174 63.200 -0.458 0.000 1.130 53 S HN 0.692 nan 8.310 nan 0.000 0.501 54 S N -0.296 115.306 115.700 -0.164 0.000 2.607 54 S HA 0.893 5.363 4.470 0.000 0.000 0.273 54 S C -0.922 173.820 174.600 0.237 0.000 1.148 54 S CA -1.229 57.018 58.200 0.079 0.000 0.833 54 S CB 1.713 64.942 63.200 0.048 0.000 1.130 54 S HN 1.197 nan 8.310 nan 0.000 0.470 55 R N -0.318 120.340 120.500 0.263 0.000 2.817 55 R HA 0.685 5.025 4.340 0.000 0.000 0.268 55 R C -1.281 175.083 176.300 0.107 0.000 1.027 55 R CA -1.110 55.097 56.100 0.179 0.000 0.928 55 R CB 0.836 31.233 30.300 0.162 0.000 1.228 55 R HN 0.479 nan 8.270 nan 0.000 0.469 56 M N 1.906 121.549 119.600 0.073 0.000 2.084 56 M HA 0.387 4.867 4.480 0.000 0.000 0.351 56 M C -0.148 176.179 176.300 0.044 0.000 1.240 56 M CA -0.700 54.632 55.300 0.053 0.000 1.083 56 M CB 1.025 33.650 32.600 0.043 0.000 1.593 56 M HN 0.891 nan 8.290 nan 0.000 0.463 57 A N 3.007 125.853 122.820 0.042 0.000 2.313 57 A HA 0.570 4.890 4.320 0.000 0.000 0.261 57 A C 1.361 178.964 177.584 0.032 0.000 1.090 57 A CA 0.168 52.226 52.037 0.035 0.000 0.807 57 A CB -0.125 18.895 19.000 0.034 0.000 1.055 57 A HN 0.985 nan 8.150 nan 0.000 0.492 58 G N 0.371 109.190 108.800 0.032 0.000 2.442 58 G HA2 -0.037 3.923 3.960 0.000 0.000 0.219 58 G HA3 -0.037 3.923 3.960 0.000 0.000 0.219 58 G C 1.171 176.087 174.900 0.027 0.000 1.141 58 G CA 1.113 46.233 45.100 0.032 0.000 0.763 58 G HN 1.334 nan 8.290 nan 0.000 0.554 59 G N 0.037 108.851 108.800 0.024 0.000 3.094 59 G HA2 0.376 4.336 3.960 0.000 0.000 0.208 59 G HA3 0.376 4.336 3.960 0.000 0.000 0.208 59 G C 1.202 176.114 174.900 0.020 0.000 1.189 59 G CA 0.443 45.554 45.100 0.020 0.000 0.856 59 G HN 1.339 nan 8.290 nan 0.000 0.510 60 G N -0.170 108.643 108.800 0.023 0.000 2.305 60 G HA2 -0.233 3.727 3.960 0.000 0.000 0.287 60 G HA3 -0.233 3.727 3.960 0.000 0.000 0.287 60 G C 0.126 175.039 174.900 0.023 0.000 1.036 60 G CA 0.557 45.670 45.100 0.022 0.000 0.887 60 G HN 1.067 nan 8.290 nan 0.000 0.505 61 Q N -1.098 118.718 119.800 0.026 0.000 2.356 61 Q HA 0.660 5.000 4.340 0.000 0.000 0.270 61 Q C -0.082 175.940 176.000 0.036 0.000 1.058 61 Q CA -1.236 54.583 55.803 0.027 0.000 0.802 61 Q CB 2.101 30.853 28.738 0.024 0.000 1.303 61 Q HN 0.182 nan 8.270 nan 0.000 0.444 62 K N 1.639 122.061 120.400 0.036 0.000 2.489 62 K HA 0.187 4.507 4.320 0.000 0.000 0.278 62 K C -1.152 175.484 176.600 0.061 0.000 1.000 62 K CA -0.009 56.306 56.287 0.048 0.000 1.012 62 K CB 0.606 33.127 32.500 0.035 0.000 0.903 62 K HN 0.545 nan 8.250 nan 0.000 0.485 63 V N 5.151 125.120 119.914 0.092 0.000 2.482 63 V HA 0.180 4.300 4.120 0.000 0.000 0.295 63 V C -0.403 175.806 176.094 0.192 0.000 1.026 63 V CA -1.003 61.368 62.300 0.119 0.000 0.856 63 V CB 1.402 33.290 31.823 0.108 0.000 1.001 63 V HN 0.908 nan 8.190 nan 0.000 0.424 64 C N 5.462 124.857 119.300 0.157 0.000 2.405 64 C HA 0.865 5.325 4.460 0.000 0.000 0.365 64 C C -0.176 174.960 174.990 0.243 0.000 1.233 64 C CA -0.546 58.557 59.018 0.142 0.000 2.230 64 C CB -0.068 27.720 27.740 0.080 0.000 2.443 64 C HN 0.946 nan 8.230 nan 0.000 0.556 65 Y N -0.644 119.685 120.300 0.048 0.000 2.713 65 Y HA 0.791 5.341 4.550 0.000 0.000 0.335 65 Y C -1.447 174.478 175.900 0.040 0.000 1.222 65 Y CA -1.557 56.566 58.100 0.040 0.000 1.061 65 Y CB 0.479 38.958 38.460 0.031 0.000 1.314 65 Y HN 0.485 nan 8.280 nan 0.000 0.453 66 I N 2.034 122.670 120.570 0.109 0.000 2.474 66 I HA 0.331 4.501 4.170 0.000 0.000 0.294 66 I C -0.601 175.590 176.117 0.124 0.000 1.005 66 I CA -0.903 60.402 61.300 0.009 0.000 1.113 66 I CB 1.905 39.916 38.000 0.019 0.000 1.289 66 I HN 0.606 nan 8.210 nan 0.000 0.436 67 E N 3.476 123.682 120.200 0.010 0.000 2.360 67 E HA 0.098 4.448 4.350 0.000 0.000 0.269 67 E C 1.088 177.649 176.600 -0.065 0.000 1.022 67 E CA 0.034 56.467 56.400 0.054 0.000 0.887 67 E CB 1.223 30.915 29.700 -0.014 0.000 0.990 67 E HN 0.867 nan 8.360 nan 0.000 0.426 68 G N 3.290 112.121 108.800 0.052 0.000 2.556 68 G HA2 -0.360 3.600 3.960 0.000 0.000 0.220 68 G HA3 -0.360 3.600 3.960 0.000 0.000 0.220 68 G C 1.274 176.189 174.900 0.025 0.000 1.156 68 G CA 1.463 46.593 45.100 0.050 0.000 0.766 68 G HN 0.829 nan 8.290 nan 0.000 0.583 69 H N 0.179 119.305 119.070 0.092 0.000 2.421 69 H HA 0.097 4.653 4.556 0.000 0.000 0.298 69 H C 2.355 177.738 175.328 0.092 0.000 1.087 69 H CA 1.092 57.194 56.048 0.090 0.000 1.330 69 H CB -0.313 29.494 29.762 0.076 0.000 1.388 69 H HN 0.285 nan 8.280 nan 0.000 0.526 70 R N 0.733 120.948 120.500 -0.476 0.000 2.092 70 R HA -0.018 4.322 4.340 0.000 0.000 0.231 70 R C 2.637 178.926 176.300 -0.018 0.000 1.119 70 R CA 1.081 57.087 56.100 -0.158 0.000 0.970 70 R CB -0.323 29.907 30.300 -0.117 0.000 0.864 70 R HN 0.227 nan 8.270 nan 0.000 0.440 71 V N 1.775 121.655 119.914 -0.057 0.000 2.295 71 V HA -0.228 3.892 4.120 0.000 0.000 0.246 71 V C 2.418 178.463 176.094 -0.082 0.000 1.049 71 V CA 1.622 63.879 62.300 -0.072 0.000 1.024 71 V CB -0.420 31.364 31.823 -0.064 0.000 0.648 71 V HN 0.222 nan 8.190 nan 0.000 0.447 72 I N 0.532 121.107 120.570 0.007 0.000 2.208 72 I HA -0.264 3.906 4.170 0.000 0.000 0.245 72 I C 2.351 178.538 176.117 0.117 0.000 1.097 72 I CA 1.588 62.951 61.300 0.104 0.000 1.363 72 I CB -0.465 37.677 38.000 0.236 0.000 1.051 72 I HN 0.375 nan 8.210 nan 0.000 0.413 73 N N 0.600 119.365 118.700 0.107 0.000 2.270 73 N HA -0.062 4.678 4.740 0.000 0.000 0.181 73 N C 1.948 177.485 175.510 0.044 0.000 1.016 73 N CA 0.992 54.111 53.050 0.115 0.000 0.870 73 N CB -0.251 38.315 38.487 0.131 0.000 0.979 73 N HN 0.306 nan 8.380 nan 0.000 0.431 74 L N 0.769 121.982 121.223 -0.017 0.000 2.012 74 L HA -0.176 4.164 4.340 0.000 0.000 0.210 74 L C 2.391 179.134 176.870 -0.211 0.000 1.073 74 L CA 1.382 56.155 54.840 -0.111 0.000 0.748 74 L CB -0.481 41.471 42.059 -0.180 0.000 0.891 74 L HN 0.114 nan 8.230 nan 0.000 0.431 75 A N 0.025 122.670 122.820 -0.292 0.000 1.883 75 A HA -0.233 4.087 4.320 0.000 0.000 0.217 75 A C 2.061 179.521 177.584 -0.206 0.000 1.186 75 A CA 2.015 53.749 52.037 -0.505 0.000 0.624 75 A CB -0.666 17.575 19.000 -1.265 0.000 0.822 75 A HN 0.465 nan 8.150 nan 0.000 0.444 76 N N -0.039 118.739 118.700 0.129 0.000 2.104 76 N HA -0.134 4.606 4.740 0.000 0.000 0.190 76 N C 1.546 177.174 175.510 0.196 0.000 1.024 76 N CA 1.458 54.745 53.050 0.395 0.000 0.853 76 N CB -0.323 38.409 38.487 0.408 0.000 1.008 76 N HN 0.471 nan 8.380 nan 0.000 0.424 77 E N 0.382 120.620 120.200 0.063 0.000 2.152 77 E HA -0.082 4.268 4.350 0.000 0.000 0.192 77 E C 1.857 178.401 176.600 -0.094 0.000 0.983 77 E CA 0.404 56.812 56.400 0.013 0.000 0.818 77 E CB -0.181 29.519 29.700 0.001 0.000 0.758 77 E HN 0.280 nan 8.360 nan 0.000 0.467 78 M N -0.555 118.883 119.600 -0.269 0.000 2.123 78 M HA -0.040 4.440 4.480 0.000 0.000 0.263 78 M C 1.120 177.081 176.300 -0.565 0.000 1.069 78 M CA 1.497 56.462 55.300 -0.559 0.000 1.133 78 M CB -0.042 31.967 32.600 -0.984 0.000 1.356 78 M HN -0.009 nan 8.290 nan 0.000 0.415 79 F N -0.201 119.753 119.950 0.007 0.000 2.704 79 F HA 0.577 5.104 4.527 0.000 0.000 0.304 79 F C 1.129 177.034 175.800 0.175 0.000 1.094 79 F CA 0.108 58.173 58.000 0.108 0.000 1.275 79 F CB -0.338 38.752 39.000 0.150 0.000 1.073 79 F HN 0.224 nan 8.300 nan 0.000 0.586 80 G N 0.364 109.352 108.800 0.313 0.000 2.712 80 G HA2 -0.266 3.694 3.960 0.000 0.000 0.686 80 G HA3 -0.266 3.694 3.960 0.000 0.000 0.686 80 G C 0.169 175.245 174.900 0.293 0.000 1.181 80 G CA -0.414 44.829 45.100 0.237 0.000 0.762 80 G HN 0.376 nan 8.290 nan 0.000 0.641 81 Y N -0.305 120.137 120.300 0.237 0.000 2.384 81 Y HA -0.091 4.459 4.550 0.000 0.000 0.289 81 Y C 1.742 177.693 175.900 0.085 0.000 1.152 81 Y CA 1.823 60.033 58.100 0.184 0.000 1.258 81 Y CB -0.256 38.268 38.460 0.106 0.000 0.979 81 Y HN 0.694 nan 8.280 nan 0.000 0.549 82 N N -0.574 117.773 118.700 -0.588 0.000 2.275 82 N HA 0.286 5.026 4.740 0.000 0.000 0.236 82 N C 1.296 176.825 175.510 0.030 0.000 1.154 82 N CA 0.195 53.017 53.050 -0.380 0.000 0.866 82 N CB 0.382 38.495 38.487 -0.623 0.000 1.093 82 N HN 0.321 nan 8.380 nan 0.000 0.515 83 G N 0.076 108.994 108.800 0.196 0.000 2.921 83 G HA2 0.080 4.040 3.960 0.000 0.000 0.213 83 G HA3 0.080 4.040 3.960 0.000 0.000 0.213 83 G C -0.144 175.042 174.900 0.477 0.000 1.143 83 G CA -0.318 44.993 45.100 0.351 0.000 0.764 83 G HN 0.494 nan 8.290 nan 0.000 0.542 84 W N -1.095 120.361 121.300 0.261 0.000 3.083 84 W HA 0.810 5.470 4.660 0.000 0.000 0.333 84 W C -1.115 175.503 176.519 0.164 0.000 1.217 84 W CA -1.646 55.802 57.345 0.171 0.000 1.170 84 W CB 1.069 30.507 29.460 -0.035 0.000 1.437 84 W HN 0.205 nan 8.180 nan 0.000 0.557 85 A N 2.168 125.067 122.820 0.132 0.000 2.602 85 A HA 0.839 5.159 4.320 0.000 0.000 0.290 85 A C -1.447 176.248 177.584 0.185 0.000 1.114 85 A CA -0.644 51.253 52.037 -0.234 0.000 0.683 85 A CB 2.035 20.748 19.000 -0.479 0.000 1.281 85 A HN 1.286 nan 8.150 nan 0.000 0.416 86 H N -0.818 118.214 119.070 -0.063 0.000 3.046 86 H HA 0.825 5.381 4.556 0.000 0.000 0.361 86 H C -1.217 174.130 175.328 0.030 0.000 1.235 86 H CA -0.096 56.014 56.048 0.103 0.000 1.146 86 H CB 1.293 31.204 29.762 0.248 0.000 1.859 86 H HN 1.229 nan 8.280 nan 0.000 0.548 87 S N 1.723 117.435 115.700 0.020 0.000 2.627 87 S HA 0.623 5.093 4.470 0.000 0.000 0.283 87 S C -0.674 173.966 174.600 0.067 0.000 1.127 87 S CA -1.005 57.157 58.200 -0.062 0.000 0.863 87 S CB 1.656 64.831 63.200 -0.041 0.000 1.121 87 S HN 0.545 nan 8.310 nan 0.000 0.479 88 I N 2.679 123.275 120.570 0.043 0.000 2.291 88 I HA 0.218 4.388 4.170 0.000 0.000 0.290 88 I C 1.607 177.778 176.117 0.089 0.000 1.050 88 I CA -0.499 60.859 61.300 0.096 0.000 1.245 88 I CB 1.452 39.495 38.000 0.071 0.000 1.405 88 I HN 1.019 nan 8.210 nan 0.000 0.478 89 T N 1.992 116.625 114.554 0.131 0.000 2.904 89 T HA -0.068 4.282 4.350 0.000 0.000 0.267 89 T C 0.663 175.419 174.700 0.093 0.000 1.059 89 T CA 0.763 62.918 62.100 0.092 0.000 1.137 89 T CB 0.147 69.068 68.868 0.087 0.000 0.879 89 T HN 0.630 nan 8.240 nan 0.000 0.467 90 Q N -0.430 119.478 119.800 0.181 0.000 2.594 90 Q HA 0.336 4.676 4.340 0.000 0.000 0.278 90 Q C -2.338 173.813 176.000 0.251 0.000 0.961 90 Q CA -0.689 55.222 55.803 0.180 0.000 0.844 90 Q CB 1.894 30.713 28.738 0.134 0.000 1.475 90 Q HN 0.399 nan 8.270 nan 0.000 0.389 91 Q N 2.612 122.502 119.800 0.151 0.000 2.285 91 Q HA 0.472 4.812 4.340 0.000 0.000 0.269 91 Q C -1.887 174.160 176.000 0.078 0.000 1.030 91 Q CA -0.509 55.352 55.803 0.097 0.000 0.788 91 Q CB 1.732 30.486 28.738 0.027 0.000 1.266 91 Q HN 0.619 nan 8.270 nan 0.000 0.438 92 N N 3.136 121.880 118.700 0.073 0.000 2.295 92 N HA 0.298 5.038 4.740 0.000 0.000 0.293 92 N C -1.508 173.998 175.510 -0.005 0.000 1.040 92 N CA -0.266 52.822 53.050 0.063 0.000 0.840 92 N CB 2.161 40.733 38.487 0.141 0.000 1.468 92 N HN 0.379 nan 8.380 nan 0.000 0.478 93 V N 3.795 123.694 119.914 -0.023 0.000 2.389 93 V HA 0.083 4.203 4.120 0.000 0.000 0.264 93 V C 0.873 176.957 176.094 -0.017 0.000 1.049 93 V CA -0.177 62.076 62.300 -0.078 0.000 0.932 93 V CB 1.068 32.845 31.823 -0.077 0.000 1.011 93 V HN 0.653 nan 8.190 nan 0.000 0.475 94 D N 4.124 124.506 120.400 -0.030 0.000 2.149 94 D HA 0.061 4.701 4.640 0.000 0.000 0.201 94 D C 0.135 176.609 176.300 0.290 0.000 0.972 94 D CA 1.598 55.693 54.000 0.158 0.000 0.835 94 D CB 0.208 41.202 40.800 0.323 0.000 0.966 94 D HN 0.596 nan 8.370 nan 0.000 0.476 95 F N -2.957 117.043 119.950 0.085 0.000 2.746 95 F HA 0.445 4.972 4.527 0.000 0.000 0.311 95 F C -1.798 174.057 175.800 0.092 0.000 1.135 95 F CA -1.343 56.711 58.000 0.089 0.000 0.954 95 F CB 1.003 40.066 39.000 0.106 0.000 1.276 95 F HN -0.379 nan 8.300 nan 0.000 0.440 96 V N 2.705 122.806 119.914 0.312 0.000 2.385 96 V HA 0.398 4.518 4.120 0.000 0.000 0.277 96 V C -1.339 174.992 176.094 0.394 0.000 1.012 96 V CA -0.386 62.062 62.300 0.246 0.000 0.832 96 V CB 1.148 33.027 31.823 0.093 0.000 1.028 96 V HN 0.744 nan 8.190 nan 0.000 0.436 97 D N 3.585 124.305 120.400 0.534 0.000 2.185 97 D HA 0.552 5.192 4.640 0.000 0.000 0.247 97 D C -0.541 176.031 176.300 0.454 0.000 1.027 97 D CA -0.301 53.957 54.000 0.430 0.000 0.861 97 D CB 2.850 43.856 40.800 0.343 0.000 1.202 97 D HN 0.396 nan 8.370 nan 0.000 0.453 98 L N 2.115 123.489 121.223 0.252 0.000 2.318 98 L HA 0.383 4.723 4.340 0.000 0.000 0.277 98 L C -0.127 176.760 176.870 0.028 0.000 1.008 98 L CA 0.023 54.856 54.840 -0.010 0.000 0.846 98 L CB 0.490 42.470 42.059 -0.132 0.000 1.220 98 L HN 0.284 nan 8.230 nan 0.000 0.423 99 N N 3.320 122.073 118.700 0.088 0.000 2.184 99 N HA 0.231 4.971 4.740 0.000 0.000 0.206 99 N C -0.385 175.123 175.510 -0.002 0.000 1.151 99 N CA -0.044 53.013 53.050 0.010 0.000 0.878 99 N CB 0.387 38.801 38.487 -0.121 0.000 1.014 99 N HN 0.729 nan 8.380 nan 0.000 0.512 100 N N -1.261 117.436 118.700 -0.006 0.000 2.560 100 N HA 0.023 4.763 4.740 0.000 0.000 0.209 100 N C 0.499 175.965 175.510 -0.074 0.000 1.759 100 N CA -0.202 52.837 53.050 -0.018 0.000 1.404 100 N CB -0.004 38.498 38.487 0.025 0.000 1.675 100 N HN -0.040 nan 8.380 nan 0.000 0.836 101 G N 0.283 109.034 108.800 -0.082 0.000 3.519 101 G HA2 0.314 4.274 3.960 0.000 0.000 0.269 101 G HA3 0.314 4.274 3.960 0.000 0.000 0.269 101 G C -0.180 174.585 174.900 -0.226 0.000 1.028 101 G CA -0.038 44.978 45.100 -0.139 0.000 0.809 101 G HN 0.113 nan 8.290 nan 0.000 0.521 102 K N 0.057 120.337 120.400 -0.200 0.000 2.208 102 K HA 0.637 4.957 4.320 0.000 0.000 0.247 102 K C -1.395 174.987 176.600 -0.364 0.000 0.953 102 K CA -0.747 55.403 56.287 -0.228 0.000 0.837 102 K CB 2.056 34.508 32.500 -0.079 0.000 1.131 102 K HN 0.018 nan 8.250 nan 0.000 0.431 103 F N 1.143 120.968 119.950 -0.207 0.000 2.450 103 F HA 0.370 4.897 4.527 0.000 0.000 0.332 103 F C -0.480 174.975 175.800 -0.576 0.000 1.093 103 F CA -0.636 57.252 58.000 -0.185 0.000 1.003 103 F CB 0.979 39.927 39.000 -0.087 0.000 1.151 103 F HN 0.322 nan 8.300 nan 0.000 0.474 104 Y N 1.756 122.257 120.300 0.335 0.000 2.326 104 Y HA 0.629 5.179 4.550 0.000 0.000 0.331 104 Y C -0.709 175.389 175.900 0.330 0.000 0.962 104 Y CA -1.119 57.174 58.100 0.320 0.000 1.167 104 Y CB 1.664 40.324 38.460 0.333 0.000 1.148 104 Y HN 0.194 nan 8.280 nan 0.000 0.463 105 V N 2.331 122.315 119.914 0.117 0.000 2.638 105 V HA 0.845 4.965 4.120 0.000 0.000 0.306 105 V C -0.015 175.762 176.094 -0.528 0.000 1.052 105 V CA -0.923 61.206 62.300 -0.285 0.000 0.885 105 V CB 2.092 33.795 31.823 -0.199 0.000 0.999 105 V HN 0.891 nan 8.190 nan 0.000 0.424 106 G N 2.747 110.843 108.800 -1.173 0.000 2.557 106 G HA2 0.669 4.629 3.960 0.000 0.000 0.310 106 G HA3 0.669 4.629 3.960 0.000 0.000 0.310 106 G C -1.398 173.103 174.900 -0.666 0.000 1.328 106 G CA -0.482 44.191 45.100 -0.711 0.000 0.945 106 G HN 0.554 nan 8.290 nan 0.000 0.494 107 V N 1.396 120.785 119.914 -0.875 0.000 2.789 107 V HA 0.618 4.738 4.120 0.000 0.000 0.311 107 V C 0.087 175.625 176.094 -0.927 0.000 1.073 107 V CA -0.816 61.082 62.300 -0.669 0.000 0.921 107 V CB 1.841 33.420 31.823 -0.407 0.000 1.009 107 V HN 1.169 nan 8.190 nan 0.000 0.426 108 C N 2.282 121.313 119.300 -0.448 0.000 2.561 108 C HA 1.030 5.490 4.460 0.000 0.000 0.319 108 C C -0.024 174.828 174.990 -0.231 0.000 1.198 108 C CA -0.669 58.168 59.018 -0.301 0.000 1.665 108 C CB 0.698 28.425 27.740 -0.022 0.000 2.258 108 C HN 1.293 nan 8.230 nan 0.000 0.493 109 A N 1.714 124.356 122.820 -0.298 0.000 2.414 109 A HA 0.854 5.174 4.320 0.000 0.000 0.306 109 A C -1.345 176.010 177.584 -0.381 0.000 1.054 109 A CA -0.365 51.554 52.037 -0.196 0.000 0.724 109 A CB 0.790 19.741 19.000 -0.082 0.000 1.267 109 A HN 0.813 nan 8.150 nan 0.000 0.418 110 F N 1.842 121.827 119.950 0.059 0.000 2.361 110 F HA 0.494 5.021 4.527 0.000 0.000 0.364 110 F C 0.065 175.918 175.800 0.087 0.000 1.117 110 F CA -0.458 57.586 58.000 0.073 0.000 1.071 110 F CB 1.960 40.997 39.000 0.063 0.000 1.188 110 F HN 0.261 nan 8.300 nan 0.000 0.464 111 V N 4.481 124.516 119.914 0.202 0.000 2.398 111 V HA 0.479 4.599 4.120 0.000 0.000 0.286 111 V C -0.141 176.097 176.094 0.241 0.000 1.026 111 V CA -0.935 61.496 62.300 0.218 0.000 0.868 111 V CB 1.745 33.688 31.823 0.200 0.000 0.982 111 V HN 0.632 nan 8.190 nan 0.000 0.443 112 R N 3.186 123.831 120.500 0.242 0.000 2.310 112 R HA 0.668 5.008 4.340 0.000 0.000 0.324 112 R C -1.113 175.371 176.300 0.307 0.000 0.955 112 R CA -0.331 55.917 56.100 0.246 0.000 0.830 112 R CB 1.779 32.180 30.300 0.168 0.000 1.154 112 R HN 0.599 nan 8.270 nan 0.000 0.458 113 V N 4.137 124.272 119.914 0.368 0.000 2.532 113 V HA 0.430 4.550 4.120 0.000 0.000 0.295 113 V C -0.932 175.440 176.094 0.464 0.000 1.041 113 V CA -0.282 62.298 62.300 0.466 0.000 0.926 113 V CB 1.758 33.901 31.823 0.534 0.000 0.992 113 V HN 0.885 nan 8.190 nan 0.000 0.457 114 Q N 3.922 123.999 119.800 0.461 0.000 2.389 114 Q HA 0.533 4.873 4.340 0.000 0.000 0.277 114 Q C -2.003 174.241 176.000 0.407 0.000 1.082 114 Q CA -0.855 55.206 55.803 0.430 0.000 0.810 114 Q CB 2.175 31.150 28.738 0.396 0.000 1.374 114 Q HN 0.705 nan 8.270 nan 0.000 0.422 115 L N 2.415 123.748 121.223 0.183 0.000 2.400 115 L HA 0.325 4.665 4.340 0.000 0.000 0.264 115 L C 1.207 177.805 176.870 -0.453 0.000 1.061 115 L CA 0.103 54.919 54.840 -0.040 0.000 0.799 115 L CB 1.018 43.022 42.059 -0.092 0.000 1.240 115 L HN 0.771 nan 8.230 nan 0.000 0.461 116 K N -1.000 119.013 120.400 -0.646 0.000 2.442 116 K HA -0.163 4.157 4.320 0.000 0.000 0.198 116 K C 0.780 176.925 176.600 -0.757 0.000 1.044 116 K CA 1.276 56.845 56.287 -1.196 0.000 0.948 116 K CB -0.032 32.110 32.500 -0.598 0.000 0.762 116 K HN 0.469 nan 8.250 nan 0.000 0.472 117 D N 0.511 120.631 120.400 -0.466 0.000 2.144 117 D HA -0.088 4.552 4.640 0.000 0.000 0.200 117 D C 1.433 177.639 176.300 -0.157 0.000 0.978 117 D CA 2.112 55.967 54.000 -0.242 0.000 0.833 117 D CB 0.048 40.872 40.800 0.040 0.000 0.961 117 D HN 0.490 nan 8.370 nan 0.000 0.470 118 G N -0.800 107.915 108.800 -0.142 0.000 2.218 118 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 118 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 118 G C 0.387 175.378 174.900 0.152 0.000 0.994 118 G CA 0.519 45.611 45.100 -0.013 0.000 0.637 118 G HN 0.627 nan 8.290 nan 0.000 0.505 119 S N 0.280 116.041 115.700 0.102 0.000 2.584 119 S HA 0.680 5.150 4.470 0.000 0.000 0.270 119 S C -0.182 174.497 174.600 0.132 0.000 1.346 119 S CA 0.636 58.865 58.200 0.050 0.000 1.018 119 S CB 1.123 64.348 63.200 0.041 0.000 0.899 119 S HN 1.896 nan 8.310 nan 0.000 0.542 120 Y N -2.451 117.760 120.300 -0.148 0.000 2.677 120 Y HA 0.728 5.278 4.550 0.000 0.000 0.334 120 Y C -1.236 174.374 175.900 -0.484 0.000 1.196 120 Y CA -1.372 56.643 58.100 -0.142 0.000 1.059 120 Y CB 0.739 39.195 38.460 -0.007 0.000 1.315 120 Y HN 0.846 nan 8.280 nan 0.000 0.455 121 H N 0.020 119.170 119.070 0.133 0.000 2.974 121 H HA 0.521 5.077 4.556 0.000 0.000 0.366 121 H C -1.672 173.745 175.328 0.149 0.000 1.155 121 H CA -0.965 55.084 56.048 0.002 0.000 1.186 121 H CB 2.595 32.195 29.762 -0.269 0.000 1.799 121 H HN 0.787 nan 8.280 nan 0.000 0.541 122 E N 2.220 122.587 120.200 0.279 0.000 2.266 122 E HA 0.336 4.686 4.350 0.000 0.000 0.268 122 E C -1.507 175.209 176.600 0.195 0.000 0.879 122 E CA -0.699 55.846 56.400 0.242 0.000 0.762 122 E CB 2.143 31.990 29.700 0.246 0.000 1.199 122 E HN 0.544 nan 8.360 nan 0.000 0.422 123 D N 1.446 121.954 120.400 0.180 0.000 2.626 123 D HA 0.368 5.008 4.640 0.000 0.000 0.278 123 D C -1.260 175.084 176.300 0.074 0.000 1.211 123 D CA -0.391 53.686 54.000 0.128 0.000 0.903 123 D CB 2.235 43.074 40.800 0.066 0.000 1.408 123 D HN 0.247 nan 8.370 nan 0.000 0.454 124 V N -0.606 119.289 119.914 -0.032 0.000 2.612 124 V HA 0.957 5.077 4.120 0.000 0.000 0.301 124 V C 0.692 176.699 176.094 -0.145 0.000 1.046 124 V CA -0.668 61.462 62.300 -0.284 0.000 0.946 124 V CB 1.340 32.962 31.823 -0.336 0.000 1.003 124 V HN 0.577 nan 8.190 nan 0.000 0.459 125 G N 0.892 109.589 108.800 -0.172 0.000 2.533 125 G HA2 0.647 4.607 3.960 0.000 0.000 0.304 125 G HA3 0.647 4.607 3.960 0.000 0.000 0.304 125 G C -2.221 172.668 174.900 -0.018 0.000 1.263 125 G CA -0.629 44.436 45.100 -0.058 0.000 0.964 125 G HN 0.610 nan 8.290 nan 0.000 0.479 126 Y N -0.505 119.733 120.300 -0.103 0.000 2.536 126 Y HA 0.672 5.222 4.550 0.000 0.000 0.347 126 Y C 0.317 176.172 175.900 -0.074 0.000 1.000 126 Y CA -0.535 57.510 58.100 -0.091 0.000 1.051 126 Y CB 2.671 41.094 38.460 -0.062 0.000 1.259 126 Y HN 0.787 nan 8.280 nan 0.000 0.468 127 G N 2.469 110.998 108.800 -0.452 0.000 2.566 127 G HA2 0.607 4.567 3.960 0.000 0.000 0.311 127 G HA3 0.607 4.567 3.960 0.000 0.000 0.311 127 G C -2.174 172.587 174.900 -0.232 0.000 1.322 127 G CA -0.648 44.303 45.100 -0.248 0.000 0.969 127 G HN 0.537 nan 8.290 nan 0.000 0.490 128 V N 0.522 120.396 119.914 -0.066 0.000 2.823 128 V HA 0.824 4.944 4.120 0.000 0.000 0.312 128 V C -0.207 175.871 176.094 -0.027 0.000 1.072 128 V CA -0.882 61.414 62.300 -0.007 0.000 0.937 128 V CB 2.143 34.036 31.823 0.117 0.000 1.013 128 V HN 0.797 nan 8.190 nan 0.000 0.430 129 S N 2.791 118.475 115.700 -0.026 0.000 2.720 129 S HA 0.559 5.029 4.470 0.000 0.000 0.278 129 S C -1.183 173.390 174.600 -0.045 0.000 1.172 129 S CA -0.529 57.646 58.200 -0.041 0.000 1.019 129 S CB 0.932 64.088 63.200 -0.075 0.000 1.049 129 S HN 0.821 nan 8.310 nan 0.000 0.483 130 E N 2.151 122.319 120.200 -0.054 0.000 2.246 130 E HA 0.574 4.924 4.350 0.000 0.000 0.266 130 E C 0.559 177.018 176.600 -0.235 0.000 0.880 130 E CA -0.489 55.810 56.400 -0.168 0.000 0.762 130 E CB 1.661 31.455 29.700 0.156 0.000 1.180 130 E HN 0.935 nan 8.360 nan 0.000 0.416 131 G N 2.635 111.112 108.800 -0.538 0.000 2.259 131 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 131 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 131 G C 0.289 175.110 174.900 -0.131 0.000 1.001 131 G CA -0.440 44.514 45.100 -0.244 0.000 0.627 131 G HN 0.387 nan 8.290 nan 0.000 0.501 132 L N 0.382 121.549 121.223 -0.094 0.000 2.476 132 L HA 0.347 4.687 4.340 0.000 0.000 0.264 132 L C 1.732 178.643 176.870 0.068 0.000 1.224 132 L CA 0.050 54.888 54.840 -0.003 0.000 0.821 132 L CB 0.423 42.489 42.059 0.011 0.000 1.101 132 L HN 0.053 nan 8.230 nan 0.000 0.488 133 K N -0.054 120.402 120.400 0.092 0.000 2.361 133 K HA 0.061 4.381 4.320 0.000 0.000 0.194 133 K C 0.488 177.268 176.600 0.301 0.000 1.032 133 K CA 0.054 56.423 56.287 0.137 0.000 1.048 133 K CB 0.650 33.185 32.500 0.059 0.000 0.842 133 K HN 0.472 nan 8.250 nan 0.000 0.526 134 S N 1.578 117.398 115.700 0.199 0.000 2.452 134 S HA 0.125 4.595 4.470 0.000 0.000 0.284 134 S C 0.894 175.461 174.600 -0.055 0.000 1.171 134 S CA -0.415 57.848 58.200 0.105 0.000 1.064 134 S CB 1.228 64.441 63.200 0.022 0.000 0.967 134 S HN 0.142 nan 8.310 nan 0.000 0.484 135 K N 4.161 124.351 120.400 -0.350 0.000 2.025 135 K HA -0.075 4.245 4.320 0.000 0.000 0.207 135 K C 2.133 178.489 176.600 -0.407 0.000 1.049 135 K CA 1.384 57.127 56.287 -0.907 0.000 0.933 135 K CB -0.474 31.451 32.500 -0.958 0.000 0.714 135 K HN 0.761 nan 8.250 nan 0.000 0.438 136 A N 1.560 124.237 122.820 -0.238 0.000 1.865 136 A HA -0.179 4.141 4.320 0.000 0.000 0.217 136 A C 2.051 179.562 177.584 -0.123 0.000 1.191 136 A CA 1.309 53.255 52.037 -0.151 0.000 0.623 136 A CB -0.678 18.264 19.000 -0.096 0.000 0.826 136 A HN 0.285 nan 8.150 nan 0.000 0.444 137 L N -0.075 121.091 121.223 -0.096 0.000 2.131 137 L HA -0.114 4.226 4.340 0.000 0.000 0.210 137 L C 2.708 179.528 176.870 -0.083 0.000 1.092 137 L CA 2.029 56.828 54.840 -0.069 0.000 0.759 137 L CB -1.499 40.537 42.059 -0.038 0.000 0.903 137 L HN 0.378 nan 8.230 nan 0.000 0.435 138 S N -0.278 115.354 115.700 -0.113 0.000 2.355 138 S HA -0.106 4.364 4.470 0.000 0.000 0.222 138 S C 1.897 176.414 174.600 -0.137 0.000 1.031 138 S CA 0.617 58.748 58.200 -0.116 0.000 0.993 138 S CB -0.091 63.035 63.200 -0.125 0.000 0.859 138 S HN 0.185 nan 8.310 nan 0.000 0.453 139 L N 2.063 123.185 121.223 -0.168 0.000 2.017 139 L HA -0.074 4.266 4.340 0.000 0.000 0.208 139 L C 2.484 179.281 176.870 -0.123 0.000 1.073 139 L CA 1.808 56.554 54.840 -0.157 0.000 0.745 139 L CB -1.324 40.639 42.059 -0.159 0.000 0.894 139 L HN 0.438 nan 8.230 nan 0.000 0.432 140 E N -0.287 119.852 120.200 -0.102 0.000 2.058 140 E HA -0.302 4.048 4.350 0.000 0.000 0.194 140 E C 2.281 178.837 176.600 -0.072 0.000 0.997 140 E CA 1.728 58.082 56.400 -0.077 0.000 0.801 140 E CB -0.084 29.579 29.700 -0.061 0.000 0.746 140 E HN 0.423 nan 8.360 nan 0.000 0.450 141 K N 0.088 120.443 120.400 -0.074 0.000 2.026 141 K HA -0.141 4.179 4.320 0.000 0.000 0.208 141 K C 2.125 178.673 176.600 -0.086 0.000 1.048 141 K CA 1.253 57.501 56.287 -0.066 0.000 0.929 141 K CB -0.252 32.212 32.500 -0.059 0.000 0.713 141 K HN 0.183 nan 8.250 nan 0.000 0.439 142 A N 1.657 124.406 122.820 -0.117 0.000 1.902 142 A HA -0.150 4.170 4.320 0.000 0.000 0.217 142 A C 2.103 179.584 177.584 -0.172 0.000 1.181 142 A CA 1.409 53.348 52.037 -0.163 0.000 0.623 142 A CB -0.452 18.420 19.000 -0.213 0.000 0.818 142 A HN 0.358 nan 8.150 nan 0.000 0.443 143 R N -0.193 120.223 120.500 -0.141 0.000 2.075 143 R HA -0.079 4.261 4.340 0.000 0.000 0.232 143 R C 2.153 178.403 176.300 -0.083 0.000 1.126 143 R CA 1.535 57.564 56.100 -0.119 0.000 0.963 143 R CB -0.301 29.944 30.300 -0.092 0.000 0.858 143 R HN 0.499 nan 8.270 nan 0.000 0.435 144 K N 0.839 121.201 120.400 -0.063 0.000 2.057 144 K HA -0.123 4.197 4.320 0.000 0.000 0.206 144 K C 1.970 178.551 176.600 -0.031 0.000 1.050 144 K CA 1.242 57.510 56.287 -0.032 0.000 0.935 144 K CB 0.022 32.511 32.500 -0.018 0.000 0.715 144 K HN 0.268 nan 8.250 nan 0.000 0.439 145 E N 0.707 120.875 120.200 -0.053 0.000 2.150 145 E HA -0.136 4.214 4.350 0.000 0.000 0.193 145 E C 2.043 178.606 176.600 -0.061 0.000 0.985 145 E CA 0.768 57.139 56.400 -0.049 0.000 0.814 145 E CB -0.056 29.608 29.700 -0.060 0.000 0.752 145 E HN 0.306 nan 8.360 nan 0.000 0.466 146 A N 1.015 123.771 122.820 -0.106 0.000 1.883 146 A HA -0.179 4.141 4.320 0.000 0.000 0.217 146 A C 2.507 180.050 177.584 -0.068 0.000 1.186 146 A CA 1.362 53.321 52.037 -0.131 0.000 0.624 146 A CB -0.792 18.078 19.000 -0.217 0.000 0.822 146 A HN 0.118 nan 8.150 nan 0.000 0.444 147 V N -0.386 119.507 119.914 -0.035 0.000 2.255 147 V HA -0.249 3.871 4.120 0.000 0.000 0.247 147 V C 2.771 178.888 176.094 0.039 0.000 1.051 147 V CA 2.571 64.884 62.300 0.020 0.000 1.018 147 V CB -1.323 30.530 31.823 0.049 0.000 0.641 147 V HN 0.616 nan 8.190 nan 0.000 0.445 148 T N -0.644 113.929 114.554 0.030 0.000 2.746 148 T HA -0.227 4.123 4.350 0.000 0.000 0.267 148 T C 1.741 176.454 174.700 0.022 0.000 1.039 148 T CA 1.853 63.974 62.100 0.036 0.000 1.142 148 T CB -0.412 68.481 68.868 0.041 0.000 0.866 148 T HN 0.564 nan 8.240 nan 0.000 0.444 149 D N 0.662 121.065 120.400 0.006 0.000 2.104 149 D HA -0.065 4.575 4.640 0.000 0.000 0.194 149 D C 2.308 178.613 176.300 0.008 0.000 0.994 149 D CA 1.493 55.496 54.000 0.004 0.000 0.830 149 D CB -0.681 40.116 40.800 -0.005 0.000 0.959 149 D HN 0.387 nan 8.370 nan 0.000 0.452 150 G N 0.254 109.054 108.800 0.001 0.000 2.421 150 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 150 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 150 G C 1.548 176.475 174.900 0.046 0.000 1.171 150 G CA 0.911 46.017 45.100 0.009 0.000 0.775 150 G HN 0.365 nan 8.290 nan 0.000 0.543 151 L N 0.696 121.948 121.223 0.049 0.000 2.042 151 L HA 0.008 4.348 4.340 0.000 0.000 0.210 151 L C 2.649 179.535 176.870 0.027 0.000 1.076 151 L CA 2.024 56.885 54.840 0.034 0.000 0.749 151 L CB -0.521 41.502 42.059 -0.061 0.000 0.893 151 L HN 0.147 nan 8.230 nan 0.000 0.432 152 K N -0.796 119.614 120.400 0.016 0.000 2.025 152 K HA -0.131 4.189 4.320 0.000 0.000 0.207 152 K C 2.192 178.801 176.600 0.014 0.000 1.049 152 K CA 1.587 57.880 56.287 0.010 0.000 0.933 152 K CB -0.183 32.328 32.500 0.019 0.000 0.714 152 K HN 0.357 nan 8.250 nan 0.000 0.438 153 R N 0.541 121.051 120.500 0.017 0.000 2.081 153 R HA -0.094 4.246 4.340 0.000 0.000 0.235 153 R C 2.444 178.749 176.300 0.008 0.000 1.131 153 R CA 1.229 57.333 56.100 0.007 0.000 0.960 153 R CB -0.424 29.880 30.300 0.007 0.000 0.856 153 R HN 0.182 nan 8.270 nan 0.000 0.436 154 A N 1.439 124.287 122.820 0.048 0.000 1.865 154 A HA -0.178 4.142 4.320 0.000 0.000 0.217 154 A C 2.044 179.666 177.584 0.064 0.000 1.191 154 A CA 1.226 53.309 52.037 0.078 0.000 0.623 154 A CB -0.547 18.552 19.000 0.164 0.000 0.826 154 A HN 0.109 nan 8.150 nan 0.000 0.444 155 L N 0.052 121.350 121.223 0.124 0.000 2.081 155 L HA -0.177 4.163 4.340 0.000 0.000 0.212 155 L C 2.566 179.517 176.870 0.135 0.000 1.080 155 L CA 1.762 56.730 54.840 0.212 0.000 0.754 155 L CB -1.190 40.916 42.059 0.079 0.000 0.893 155 L HN 0.414 nan 8.230 nan 0.000 0.433 156 R N -1.121 119.382 120.500 0.006 0.000 2.117 156 R HA -0.167 4.173 4.340 0.000 0.000 0.243 156 R C 2.170 178.398 176.300 -0.120 0.000 1.143 156 R CA 1.486 57.556 56.100 -0.050 0.000 0.968 156 R CB -0.548 29.710 30.300 -0.071 0.000 0.863 156 R HN 0.333 nan 8.270 nan 0.000 0.444 157 S N 0.530 116.069 115.700 -0.269 0.000 2.440 157 S HA -0.121 4.349 4.470 0.000 0.000 0.240 157 S C 1.391 175.667 174.600 -0.541 0.000 1.014 157 S CA 1.182 59.036 58.200 -0.577 0.000 0.980 157 S CB -0.234 62.254 63.200 -1.186 0.000 0.775 157 S HN 0.272 nan 8.310 nan 0.000 0.499 158 F N 1.254 121.139 119.950 -0.108 0.000 2.558 158 F HA 0.301 4.828 4.527 0.000 0.000 0.298 158 F C 1.582 177.374 175.800 -0.014 0.000 1.119 158 F CA 0.451 58.471 58.000 0.032 0.000 1.451 158 F CB 0.173 39.290 39.000 0.195 0.000 1.091 158 F HN 0.337 nan 8.300 nan 0.000 0.563 159 G N -0.675 108.165 108.800 0.067 0.000 2.368 159 G HA2 -0.117 3.843 3.960 0.000 0.000 0.302 159 G HA3 -0.117 3.843 3.960 0.000 0.000 0.302 159 G C -0.194 174.661 174.900 -0.074 0.000 1.329 159 G CA -0.612 44.482 45.100 -0.009 0.000 0.935 159 G HN -0.160 nan 8.290 nan 0.000 0.590 160 N N -0.008 118.625 118.700 -0.113 0.000 2.084 160 N HA -0.137 4.603 4.740 0.000 0.000 0.190 160 N C 2.642 178.032 175.510 -0.201 0.000 1.030 160 N CA 1.917 54.861 53.050 -0.176 0.000 0.849 160 N CB -0.491 37.883 38.487 -0.189 0.000 1.012 160 N HN 0.906 nan 8.380 nan 0.000 0.423 161 A N 0.712 123.422 122.820 -0.183 0.000 2.076 161 A HA -0.070 4.250 4.320 0.000 0.000 0.220 161 A C 1.742 179.176 177.584 -0.251 0.000 1.160 161 A CA 0.922 52.820 52.037 -0.232 0.000 0.653 161 A CB -0.215 18.655 19.000 -0.217 0.000 0.801 161 A HN 0.165 nan 8.150 nan 0.000 0.455 162 L N -1.812 119.309 121.223 -0.169 0.000 2.700 162 L HA 0.261 4.601 4.340 0.000 0.000 0.234 162 L C 1.456 178.251 176.870 -0.124 0.000 1.156 162 L CA 1.320 56.078 54.840 -0.137 0.000 0.946 162 L CB -0.525 41.525 42.059 -0.014 0.000 1.216 162 L HN 0.622 nan 8.230 nan 0.000 0.493 163 G N -0.015 108.689 108.800 -0.160 0.000 2.205 163 G HA2 -0.262 3.698 3.960 0.000 0.000 0.180 163 G HA3 -0.262 3.698 3.960 0.000 0.000 0.180 163 G C 1.000 175.814 174.900 -0.142 0.000 1.004 163 G CA 0.275 45.290 45.100 -0.141 0.000 0.670 163 G HN 0.357 nan 8.290 nan 0.000 0.496 164 N N 0.576 119.188 118.700 -0.147 0.000 2.453 164 N HA -0.126 4.614 4.740 0.000 0.000 0.183 164 N C 2.476 177.875 175.510 -0.185 0.000 1.041 164 N CA 1.898 54.864 53.050 -0.140 0.000 0.900 164 N CB -0.289 38.125 38.487 -0.123 0.000 0.961 164 N HN 0.812 nan 8.380 nan 0.000 0.443 165 C N -0.387 118.732 119.300 -0.301 0.000 2.466 165 C HA 0.108 4.568 4.460 0.000 0.000 0.278 165 C C 2.505 177.271 174.990 -0.374 0.000 1.288 165 C CA -0.491 58.240 59.018 -0.478 0.000 1.722 165 C CB -1.469 25.701 27.740 -0.951 0.000 2.017 165 C HN 0.343 nan 8.230 nan 0.000 0.488 166 I N 2.578 122.993 120.570 -0.258 0.000 2.354 166 I HA -0.181 3.989 4.170 0.000 0.000 0.258 166 I C 1.889 178.052 176.117 0.077 0.000 1.111 166 I CA 1.980 63.276 61.300 -0.006 0.000 1.390 166 I CB -0.420 37.584 38.000 0.006 0.000 1.072 166 I HN 0.554 nan 8.210 nan 0.000 0.441 167 L N -1.647 119.591 121.223 0.025 0.000 2.808 167 L HA 0.358 4.698 4.340 0.000 0.000 0.246 167 L C 0.413 177.314 176.870 0.052 0.000 1.153 167 L CA 0.015 54.883 54.840 0.046 0.000 0.956 167 L CB -1.451 40.620 42.059 0.020 0.000 1.270 167 L HN -0.015 nan 8.230 nan 0.000 0.528 168 D N 1.848 122.286 120.400 0.063 0.000 2.374 168 D HA 0.093 4.733 4.640 0.000 0.000 0.240 168 D C 1.074 177.448 176.300 0.124 0.000 1.229 168 D CA 0.203 54.246 54.000 0.073 0.000 0.895 168 D CB 1.103 41.932 40.800 0.049 0.000 1.046 168 D HN 0.162 nan 8.370 nan 0.000 0.498 169 K N 2.156 122.601 120.400 0.076 0.000 2.160 169 K HA -0.164 4.156 4.320 0.000 0.000 0.206 169 K C 0.979 177.613 176.600 0.057 0.000 1.047 169 K CA 1.266 57.589 56.287 0.061 0.000 0.930 169 K CB 0.218 32.739 32.500 0.036 0.000 0.720 169 K HN 0.471 nan 8.250 nan 0.000 0.450 170 D N -0.322 120.118 120.400 0.066 0.000 2.224 170 D HA -0.143 4.497 4.640 0.000 0.000 0.205 170 D C 1.682 178.025 176.300 0.071 0.000 0.965 170 D CA 0.879 54.910 54.000 0.053 0.000 0.852 170 D CB -0.048 40.781 40.800 0.049 0.000 0.947 170 D HN 0.280 nan 8.370 nan 0.000 0.494 171 Y N 1.604 121.899 120.300 -0.009 0.000 2.206 171 Y HA -0.040 4.510 4.550 0.000 0.000 0.292 171 Y C 2.152 178.048 175.900 -0.007 0.000 1.123 171 Y CA 0.960 59.054 58.100 -0.010 0.000 1.142 171 Y CB -0.439 38.012 38.460 -0.015 0.000 1.006 171 Y HN -0.176 nan 8.280 nan 0.000 0.518 172 L N 0.163 121.334 121.223 -0.087 0.000 2.012 172 L HA -0.236 4.104 4.340 0.000 0.000 0.210 172 L C 2.761 179.530 176.870 -0.169 0.000 1.073 172 L CA 1.868 56.602 54.840 -0.175 0.000 0.748 172 L CB -0.600 41.458 42.059 -0.002 0.000 0.891 172 L HN 0.167 nan 8.230 nan 0.000 0.431 173 R N 0.114 120.562 120.500 -0.087 0.000 2.080 173 R HA -0.206 4.134 4.340 0.000 0.000 0.236 173 R C 2.536 178.781 176.300 -0.093 0.000 1.137 173 R CA 1.937 57.998 56.100 -0.066 0.000 0.943 173 R CB -0.282 30.000 30.300 -0.030 0.000 0.846 173 R HN 0.362 nan 8.270 nan 0.000 0.431 174 S N -0.363 115.271 115.700 -0.111 0.000 2.555 174 S HA -0.011 4.459 4.470 0.000 0.000 0.230 174 S C 1.823 176.327 174.600 -0.160 0.000 0.978 174 S CA 0.362 58.499 58.200 -0.106 0.000 0.934 174 S CB -0.057 63.101 63.200 -0.069 0.000 0.766 174 S HN 0.389 nan 8.310 nan 0.000 0.533 175 L N 1.051 122.120 121.223 -0.257 0.000 2.162 175 L HA 0.067 4.407 4.340 0.000 0.000 0.205 175 L C 2.516 179.294 176.870 -0.154 0.000 1.086 175 L CA 0.737 55.414 54.840 -0.272 0.000 0.778 175 L CB -0.483 41.322 42.059 -0.424 0.000 0.928 175 L HN 0.392 nan 8.230 nan 0.000 0.446 176 N N 0.621 119.245 118.700 -0.126 0.000 2.223 176 N HA -0.174 4.566 4.740 0.000 0.000 0.185 176 N C 0.968 176.441 175.510 -0.061 0.000 1.016 176 N CA 1.060 54.063 53.050 -0.079 0.000 0.863 176 N CB 0.039 38.489 38.487 -0.061 0.000 0.983 176 N HN 0.312 nan 8.380 nan 0.000 0.429 177 K N 0.804 121.167 120.400 -0.062 0.000 2.706 177 K HA 0.154 4.474 4.320 0.000 0.000 0.217 177 K C 0.033 176.607 176.600 -0.043 0.000 1.019 177 K CA 0.173 56.432 56.287 -0.046 0.000 1.181 177 K CB 0.173 32.649 32.500 -0.041 0.000 0.940 177 K HN 0.134 nan 8.250 nan 0.000 0.491 178 L N 0.854 122.048 121.223 -0.049 0.000 2.319 178 L HA 0.397 4.737 4.340 0.000 0.000 0.267 178 L C -2.265 174.585 176.870 -0.033 0.000 1.011 178 L CA -2.567 52.248 54.840 -0.041 0.000 0.818 178 L CB 1.325 43.356 42.059 -0.048 0.000 1.316 178 L HN -0.131 nan 8.230 nan 0.000 0.432 179 P HA 0.098 nan 4.420 nan 0.000 0.269 179 P C -0.933 176.353 177.300 -0.024 0.000 1.263 179 P CA -0.497 62.589 63.100 -0.022 0.000 0.813 179 P CB 0.094 31.783 31.700 -0.019 0.000 0.868 180 R N 2.424 122.909 120.500 -0.024 0.000 2.457 180 R HA -0.133 4.207 4.340 0.000 0.000 0.274 180 R C -0.078 176.207 176.300 -0.024 0.000 0.935 180 R CA 0.155 56.240 56.100 -0.025 0.000 1.115 180 R CB -0.442 29.846 30.300 -0.020 0.000 0.860 180 R HN 0.476 nan 8.270 nan 0.000 0.426 181 Q N 4.051 123.835 119.800 -0.028 0.000 2.257 181 Q HA 0.386 4.726 4.340 0.000 0.000 0.255 181 Q C -0.342 175.642 176.000 -0.027 0.000 0.920 181 Q CA -1.045 54.741 55.803 -0.028 0.000 0.927 181 Q CB 1.513 30.231 28.738 -0.034 0.000 1.229 181 Q HN 0.670 nan 8.270 nan 0.000 0.433 182 L N 0.549 121.757 121.223 -0.024 0.000 2.456 182 L HA 0.458 4.798 4.340 0.000 0.000 0.277 182 L C -2.037 174.818 176.870 -0.025 0.000 1.124 182 L CA -2.159 52.668 54.840 -0.021 0.000 0.880 182 L CB -0.407 41.641 42.059 -0.018 0.000 1.192 182 L HN 0.494 nan 8.230 nan 0.000 0.463 183 P HA -0.016 nan 4.420 nan 0.000 0.212 183 P C -0.014 177.272 177.300 -0.023 0.000 1.069 183 P CA 0.410 63.496 63.100 -0.023 0.000 1.331 183 P CB -0.114 31.577 31.700 -0.015 0.000 1.513 184 L N 2.041 123.246 121.223 -0.030 0.000 2.506 184 L HA -0.022 4.318 4.340 0.000 0.000 0.281 184 L C 1.370 178.226 176.870 -0.024 0.000 1.228 184 L CA 0.133 54.957 54.840 -0.028 0.000 0.850 184 L CB 0.244 42.282 42.059 -0.036 0.000 1.110 184 L HN 0.253 nan 8.230 nan 0.000 0.496 185 E N 1.755 121.944 120.200 -0.020 0.000 2.390 185 E HA 0.200 4.550 4.350 0.000 0.000 0.261 185 E C -0.653 175.937 176.600 -0.017 0.000 1.076 185 E CA -0.297 56.093 56.400 -0.017 0.000 0.905 185 E CB 1.385 31.076 29.700 -0.014 0.000 0.984 185 E HN 0.187 nan 8.360 nan 0.000 0.427 186 V N 2.237 122.142 119.914 -0.015 0.000 2.394 186 V HA 0.069 4.189 4.120 0.000 0.000 0.282 186 V C 0.056 176.143 176.094 -0.011 0.000 1.031 186 V CA -0.829 61.463 62.300 -0.014 0.000 0.881 186 V CB 1.493 33.306 31.823 -0.016 0.000 0.982 186 V HN 0.475 nan 8.190 nan 0.000 0.451 187 D N 4.276 124.670 120.400 -0.009 0.000 2.422 187 D HA 0.256 4.896 4.640 0.000 0.000 0.227 187 D C 0.816 177.113 176.300 -0.006 0.000 1.190 187 D CA -0.096 53.900 54.000 -0.007 0.000 0.905 187 D CB 0.792 41.588 40.800 -0.006 0.000 1.034 187 D HN 0.490 nan 8.370 nan 0.000 0.507 188 L N 2.684 123.903 121.223 -0.007 0.000 2.650 188 L HA -0.006 4.334 4.340 0.000 0.000 0.235 188 L C 2.003 178.870 176.870 -0.005 0.000 1.149 188 L CA 0.107 54.943 54.840 -0.006 0.000 0.887 188 L CB -0.423 41.631 42.059 -0.008 0.000 1.021 188 L HN 0.335 nan 8.230 nan 0.000 0.441 189 T N 0.157 114.708 114.554 -0.004 0.000 2.580 189 T HA -0.218 4.132 4.350 0.000 0.000 0.265 189 T C 1.496 176.194 174.700 -0.003 0.000 1.063 189 T CA 1.457 63.554 62.100 -0.004 0.000 1.170 189 T CB -0.096 68.770 68.868 -0.003 0.000 0.863 189 T HN 0.337 nan 8.240 nan 0.000 0.418 190 K N 1.564 121.963 120.400 -0.002 0.000 2.627 190 K HA 0.420 4.740 4.320 0.000 0.000 0.212 190 K C 0.251 176.850 176.600 -0.001 0.000 1.041 190 K CA -0.452 55.834 56.287 -0.001 0.000 1.205 190 K CB 0.086 32.586 32.500 0.001 0.000 0.936 190 K HN 0.265 nan 8.250 nan 0.000 0.489 191 A N 2.100 124.918 122.820 -0.003 0.000 2.488 191 A HA -0.000 4.320 4.320 0.000 0.000 0.249 191 A C 0.193 177.775 177.584 -0.004 0.000 1.083 191 A CA -0.124 51.911 52.037 -0.003 0.000 0.768 191 A CB 0.099 19.096 19.000 -0.005 0.000 1.017 191 A HN 0.284 nan 8.150 nan 0.000 0.496 192 K N 2.034 122.431 120.400 -0.004 0.000 2.473 192 K HA -0.035 4.285 4.320 0.000 0.000 0.277 192 K C 0.559 177.155 176.600 -0.006 0.000 1.052 192 K CA 0.536 56.820 56.287 -0.005 0.000 1.114 192 K CB 0.140 32.636 32.500 -0.006 0.000 0.869 192 K HN 0.760 nan 8.250 nan 0.000 0.481 193 R N 2.652 123.148 120.500 -0.006 0.000 2.397 193 R HA 0.034 4.374 4.340 0.000 0.000 0.241 193 R C -0.082 176.213 176.300 -0.008 0.000 0.914 193 R CA 0.154 56.250 56.100 -0.007 0.000 1.071 193 R CB 0.636 30.932 30.300 -0.006 0.000 1.116 193 R HN 0.671 nan 8.270 nan 0.000 0.524 194 Q N -1.437 118.358 119.800 -0.008 0.000 2.693 194 Q HA 0.280 4.620 4.340 0.000 0.000 0.306 194 Q C -0.769 175.225 176.000 -0.011 0.000 0.969 194 Q CA -0.884 54.914 55.803 -0.009 0.000 0.757 194 Q CB 0.822 29.555 28.738 -0.009 0.000 1.494 194 Q HN -0.273 nan 8.270 nan 0.000 0.459 195 D N -0.253 120.141 120.400 -0.011 0.000 2.216 195 D HA 0.021 4.661 4.640 0.000 0.000 0.208 195 D C 0.314 176.605 176.300 -0.014 0.000 0.960 195 D CA 0.330 54.323 54.000 -0.013 0.000 0.861 195 D CB 0.281 41.074 40.800 -0.012 0.000 0.985 195 D HN 0.250 nan 8.370 nan 0.000 0.493 196 L N 2.019 123.234 121.223 -0.013 0.000 2.540 196 L HA -0.017 4.323 4.340 0.000 0.000 0.276 196 L C -0.099 176.763 176.870 -0.014 0.000 1.212 196 L CA 1.021 55.853 54.840 -0.014 0.000 0.893 196 L CB 0.333 42.383 42.059 -0.015 0.000 1.138 196 L HN -0.049 nan 8.230 nan 0.000 0.491 197 E N 6.902 127.094 120.200 -0.013 0.000 2.593 197 E HA 0.254 4.604 4.350 0.000 0.000 0.232 197 E C -1.875 174.720 176.600 -0.007 0.000 1.026 197 E CA -1.661 54.731 56.400 -0.012 0.000 0.772 197 E CB 1.506 31.195 29.700 -0.018 0.000 1.310 197 E HN 0.441 nan 8.360 nan 0.000 0.413 198 P HA -0.246 nan 4.420 nan 0.000 0.212 198 P C 1.356 178.659 177.300 0.005 0.000 1.174 198 P CA 1.802 64.900 63.100 -0.004 0.000 0.934 198 P CB 0.257 31.954 31.700 -0.004 0.000 0.791 199 S N -0.978 114.727 115.700 0.009 0.000 2.382 199 S HA -0.121 4.349 4.470 0.000 0.000 0.228 199 S C 2.094 176.709 174.600 0.025 0.000 1.027 199 S CA 1.339 59.549 58.200 0.018 0.000 0.991 199 S CB -1.619 61.591 63.200 0.016 0.000 0.823 199 S HN -0.067 nan 8.310 nan 0.000 0.469 200 V N 2.292 122.216 119.914 0.016 0.000 2.223 200 V HA -0.166 3.954 4.120 0.000 0.000 0.244 200 V C 2.796 178.910 176.094 0.033 0.000 1.045 200 V CA 2.247 64.557 62.300 0.018 0.000 1.000 200 V CB -0.815 31.005 31.823 -0.004 0.000 0.635 200 V HN 0.451 nan 8.190 nan 0.000 0.445 201 E N 0.280 120.495 120.200 0.025 0.000 2.187 201 E HA -0.284 4.066 4.350 0.000 0.000 0.199 201 E C 2.115 178.761 176.600 0.076 0.000 1.004 201 E CA 2.087 58.510 56.400 0.039 0.000 0.813 201 E CB -0.250 29.454 29.700 0.008 0.000 0.736 201 E HN 0.701 nan 8.360 nan 0.000 0.468 202 E N -0.726 119.513 120.200 0.065 0.000 2.028 202 E HA -0.138 4.212 4.350 0.000 0.000 0.190 202 E C 2.025 178.699 176.600 0.123 0.000 0.984 202 E CA 0.948 57.407 56.400 0.098 0.000 0.800 202 E CB -0.315 29.422 29.700 0.062 0.000 0.758 202 E HN 0.299 nan 8.360 nan 0.000 0.448 203 A N 1.748 124.617 122.820 0.081 0.000 1.908 203 A HA -0.229 4.091 4.320 0.000 0.000 0.218 203 A C 2.264 179.891 177.584 0.071 0.000 1.181 203 A CA 1.713 53.791 52.037 0.068 0.000 0.627 203 A CB -0.647 18.387 19.000 0.056 0.000 0.818 203 A HN 0.231 nan 8.150 nan 0.000 0.445 204 R N -2.201 118.348 120.500 0.082 0.000 2.075 204 R HA -0.159 4.181 4.340 0.000 0.000 0.232 204 R C 2.073 178.428 176.300 0.090 0.000 1.126 204 R CA 1.702 57.848 56.100 0.077 0.000 0.963 204 R CB -0.457 29.889 30.300 0.076 0.000 0.858 204 R HN 0.614 nan 8.270 nan 0.000 0.435 205 Y N 2.086 122.392 120.300 0.010 0.000 2.165 205 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 205 Y C 1.752 177.658 175.900 0.009 0.000 1.155 205 Y CA 1.878 59.983 58.100 0.008 0.000 1.164 205 Y CB -0.297 38.166 38.460 0.006 0.000 0.978 205 Y HN 0.151 nan 8.280 nan 0.000 0.513 206 N N -0.267 118.397 118.700 -0.061 0.000 2.331 206 N HA -0.144 4.596 4.740 0.000 0.000 0.180 206 N C 2.041 177.485 175.510 -0.110 0.000 1.019 206 N CA 1.293 54.269 53.050 -0.123 0.000 0.881 206 N CB -0.677 37.807 38.487 -0.006 0.000 0.972 206 N HN 0.506 nan 8.380 nan 0.000 0.435 207 S N 0.062 115.726 115.700 -0.060 0.000 2.488 207 S HA -0.110 4.360 4.470 0.000 0.000 0.246 207 S C 1.576 176.136 174.600 -0.067 0.000 0.992 207 S CA 0.543 58.719 58.200 -0.040 0.000 0.963 207 S CB -0.703 62.492 63.200 -0.007 0.000 0.754 207 S HN 0.315 nan 8.310 nan 0.000 0.519 208 C N 2.187 121.412 119.300 -0.124 0.000 2.396 208 C HA 0.555 5.015 4.460 0.000 0.000 0.334 208 C C 1.083 175.994 174.990 -0.132 0.000 1.313 208 C CA -0.910 58.032 59.018 -0.127 0.000 1.719 208 C CB -2.052 25.585 27.740 -0.172 0.000 1.893 208 C HN 0.534 nan 8.230 nan 0.000 0.589 209 R N 0.000 120.437 120.500 -0.106 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.050 56.100 -0.084 0.000 0.921 209 R CB 0.000 30.238 30.300 -0.104 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535