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_I 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 0.000 176.850 176.870 -0.033 0.000 1.165 24 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 24 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 25 C N -1.966 117.325 119.300 -0.016 0.000 2.644 25 C HA 0.505 4.965 4.460 -0.000 0.000 0.330 25 C C 1.165 176.165 174.990 0.017 0.000 1.606 25 C CA -0.957 58.072 59.018 0.018 0.000 2.115 25 C CB -0.169 27.593 27.740 0.037 0.000 1.990 25 C HN 0.389 nan 8.230 nan 0.000 0.581 26 F N 1.412 121.324 119.950 -0.062 0.000 2.607 26 F HA 0.425 4.952 4.527 -0.000 0.000 0.374 26 F C 1.510 177.276 175.800 -0.056 0.000 1.104 26 F CA 2.121 60.079 58.000 -0.070 0.000 1.296 26 F CB 0.111 39.068 39.000 -0.072 0.000 1.085 26 F HN 1.261 nan 8.300 nan 0.000 0.584 27 G N 3.906 112.297 108.800 -0.681 0.000 2.217 27 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.246 27 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.246 27 G C 0.656 175.428 174.900 -0.212 0.000 0.990 27 G CA 0.476 45.364 45.100 -0.354 0.000 0.627 27 G HN 0.644 nan 8.290 nan 0.000 0.522 28 Q N -0.708 118.974 119.800 -0.197 0.000 2.149 28 Q HA 0.357 4.697 4.340 -0.000 0.000 0.221 28 Q C 0.757 176.666 176.000 -0.153 0.000 0.807 28 Q CA -0.167 55.557 55.803 -0.133 0.000 1.000 28 Q CB 1.027 29.718 28.738 -0.078 0.000 1.157 28 Q HN 0.528 nan 8.270 nan 0.000 0.487 29 C N 1.258 120.420 119.300 -0.230 0.000 2.500 29 C HA 0.344 4.804 4.460 -0.000 0.000 0.367 29 C C 0.262 175.104 174.990 -0.246 0.000 1.283 29 C CA -0.246 58.628 59.018 -0.239 0.000 2.456 29 C CB 0.806 28.350 27.740 -0.327 0.000 2.457 29 C HN 0.399 nan 8.230 nan 0.000 0.632 30 Q N 0.248 119.926 119.800 -0.205 0.000 2.356 30 Q HA 0.390 4.730 4.340 -0.000 0.000 0.270 30 Q C -1.726 174.194 176.000 -0.134 0.000 1.058 30 Q CA -0.437 55.285 55.803 -0.135 0.000 0.802 30 Q CB 1.168 29.871 28.738 -0.058 0.000 1.303 30 Q HN 0.748 nan 8.270 nan 0.000 0.444 31 Y N 1.409 121.716 120.300 0.011 0.000 2.511 31 Y HA 0.037 4.587 4.550 -0.000 0.000 0.332 31 Y C 1.131 177.066 175.900 0.057 0.000 1.177 31 Y CA 0.432 58.566 58.100 0.057 0.000 1.422 31 Y CB 0.943 39.481 38.460 0.130 0.000 1.271 31 Y HN 0.541 nan 8.280 nan 0.000 0.550 32 T N -0.581 114.109 114.554 0.226 0.000 2.899 32 T HA 0.335 4.684 4.350 -0.000 0.000 0.295 32 T C 1.266 176.085 174.700 0.199 0.000 1.033 32 T CA -0.390 61.800 62.100 0.150 0.000 1.084 32 T CB 1.439 70.374 68.868 0.111 0.000 0.979 32 T HN 0.795 nan 8.240 nan 0.000 0.532 33 A N 0.698 123.606 122.820 0.147 0.000 1.948 33 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 33 A C 2.315 180.010 177.584 0.185 0.000 1.177 33 A CA 1.940 54.084 52.037 0.179 0.000 0.636 33 A CB -1.050 18.017 19.000 0.111 0.000 0.815 33 A HN 1.028 nan 8.150 nan 0.000 0.449 34 E N -0.729 119.545 120.200 0.123 0.000 2.028 34 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 34 E C 2.108 178.749 176.600 0.070 0.000 0.988 34 E CA 1.320 57.768 56.400 0.081 0.000 0.799 34 E CB -0.139 29.597 29.700 0.061 0.000 0.755 34 E HN 0.776 nan 8.360 nan 0.000 0.447 35 E N -0.533 119.736 120.200 0.116 0.000 2.072 35 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 35 E C 2.036 178.645 176.600 0.016 0.000 0.985 35 E CA 1.053 57.518 56.400 0.109 0.000 0.801 35 E CB -0.257 29.590 29.700 0.246 0.000 0.750 35 E HN 0.316 nan 8.360 nan 0.000 0.452 36 Y N 1.583 121.886 120.300 0.004 0.000 2.081 36 Y HA -0.310 4.240 4.550 -0.000 0.000 0.280 36 Y C 2.317 178.162 175.900 -0.092 0.000 1.163 36 Y CA 2.430 60.462 58.100 -0.114 0.000 1.135 36 Y CB -0.613 37.835 38.460 -0.020 0.000 0.970 36 Y HN 0.062 nan 8.280 nan 0.000 0.498 37 Q N 0.150 119.699 119.800 -0.417 0.000 2.084 37 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 37 Q C 2.389 178.191 176.000 -0.330 0.000 0.978 37 Q CA 1.707 57.253 55.803 -0.428 0.000 0.844 37 Q CB -0.419 28.272 28.738 -0.078 0.000 0.898 37 Q HN 0.644 nan 8.270 nan 0.000 0.426 38 A N 0.814 123.510 122.820 -0.206 0.000 1.902 38 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 38 A C 1.990 179.444 177.584 -0.218 0.000 1.181 38 A CA 1.414 53.354 52.037 -0.162 0.000 0.623 38 A CB -0.661 18.280 19.000 -0.097 0.000 0.818 38 A HN 0.469 nan 8.150 nan 0.000 0.443 39 I N -1.081 119.323 120.570 -0.277 0.000 2.252 39 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 39 I C 2.789 178.723 176.117 -0.306 0.000 1.102 39 I CA 1.100 62.223 61.300 -0.296 0.000 1.385 39 I CB -0.360 37.453 38.000 -0.311 0.000 1.064 39 I HN 0.322 nan 8.210 nan 0.000 0.414 40 Q N 1.315 120.852 119.800 -0.438 0.000 2.077 40 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 40 Q C 2.159 178.028 176.000 -0.218 0.000 0.989 40 Q CA 1.871 57.461 55.803 -0.355 0.000 0.853 40 Q CB -0.153 28.265 28.738 -0.534 0.000 0.907 40 Q HN 0.503 nan 8.270 nan 0.000 0.418 41 K N -0.352 119.917 120.400 -0.218 0.000 1.984 41 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 41 K C 2.097 178.617 176.600 -0.134 0.000 1.046 41 K CA 1.148 57.348 56.287 -0.146 0.000 0.934 41 K CB -0.287 32.137 32.500 -0.127 0.000 0.717 41 K HN 0.165 nan 8.250 nan 0.000 0.438 42 A N 1.546 124.273 122.820 -0.155 0.000 1.948 42 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 42 A C 2.109 179.595 177.584 -0.162 0.000 1.177 42 A CA 1.476 53.420 52.037 -0.154 0.000 0.636 42 A CB -0.816 18.076 19.000 -0.181 0.000 0.815 42 A HN 0.209 nan 8.150 nan 0.000 0.449 43 L N -1.283 119.840 121.223 -0.168 0.000 2.265 43 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 43 L C 2.754 179.556 176.870 -0.113 0.000 1.117 43 L CA 0.974 55.729 54.840 -0.142 0.000 0.782 43 L CB -0.401 41.603 42.059 -0.092 0.000 0.914 43 L HN 0.382 nan 8.230 nan 0.000 0.441 44 R N -0.112 120.327 120.500 -0.102 0.000 2.115 44 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 44 R C 0.605 176.851 176.300 -0.090 0.000 1.111 44 R CA 0.336 56.385 56.100 -0.085 0.000 0.976 44 R CB -0.195 30.064 30.300 -0.069 0.000 0.870 44 R HN 0.489 nan 8.270 nan 0.000 0.445 45 Q N 1.431 121.174 119.800 -0.095 0.000 2.333 45 Q HA -0.033 4.307 4.340 -0.000 0.000 0.299 45 Q C -0.166 175.770 176.000 -0.106 0.000 1.067 45 Q CA 0.603 56.355 55.803 -0.084 0.000 0.943 45 Q CB 0.444 29.131 28.738 -0.085 0.000 1.233 45 Q HN 0.087 nan 8.270 nan 0.000 0.401 46 R N 1.850 122.311 120.500 -0.067 0.000 2.532 46 R HA 0.470 4.810 4.340 -0.000 0.000 0.272 46 R C -0.124 176.162 176.300 -0.024 0.000 1.032 46 R CA -0.628 55.417 56.100 -0.092 0.000 1.089 46 R CB 0.497 30.820 30.300 0.038 0.000 1.098 46 R HN 0.537 nan 8.270 nan 0.000 0.526 47 L N -0.516 120.693 121.223 -0.024 0.000 2.343 47 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 47 L C 0.891 177.917 176.870 0.261 0.000 1.056 47 L CA -1.016 53.849 54.840 0.043 0.000 0.804 47 L CB 0.789 42.695 42.059 -0.254 0.000 1.203 47 L HN 0.586 nan 8.230 nan 0.000 0.440 48 G N 1.062 110.037 108.800 0.292 0.000 2.684 48 G HA2 0.256 4.216 3.960 -0.000 0.000 0.255 48 G HA3 0.256 4.216 3.960 -0.000 0.000 0.255 48 G C -1.816 173.192 174.900 0.180 0.000 1.219 48 G CA -0.894 44.328 45.100 0.204 0.000 0.901 48 G HN 0.589 nan 8.290 nan 0.000 0.548 49 P HA -0.072 nan 4.420 nan 0.000 0.220 49 P C 1.639 178.927 177.300 -0.021 0.000 1.148 49 P CA 1.120 64.223 63.100 0.006 0.000 0.803 49 P CB 0.182 31.864 31.700 -0.030 0.000 0.782 50 E N -1.380 118.778 120.200 -0.069 0.000 2.463 50 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 50 E C 1.054 177.462 176.600 -0.320 0.000 1.045 50 E CA 1.222 57.501 56.400 -0.202 0.000 0.872 50 E CB -1.000 28.535 29.700 -0.275 0.000 0.797 50 E HN 0.427 nan 8.360 nan 0.000 0.538 51 Y N 0.652 120.928 120.300 -0.040 0.000 2.500 51 Y HA 0.150 4.700 4.550 -0.000 0.000 0.284 51 Y C 1.253 177.097 175.900 -0.094 0.000 1.118 51 Y CA -0.383 57.680 58.100 -0.062 0.000 1.241 51 Y CB 0.494 38.928 38.460 -0.042 0.000 1.171 51 Y HN -0.092 nan 8.280 nan 0.000 0.540 52 I N 1.447 122.059 120.570 0.070 0.000 2.474 52 I HA 0.153 4.323 4.170 -0.000 0.000 0.287 52 I C 0.454 176.480 176.117 -0.151 0.000 1.048 52 I CA -0.208 61.070 61.300 -0.036 0.000 1.383 52 I CB 0.313 38.323 38.000 0.016 0.000 1.412 52 I HN 0.034 nan 8.210 nan 0.000 0.531 53 S N 4.060 119.558 115.700 -0.337 0.000 2.704 53 S HA 0.914 5.384 4.470 -0.000 0.000 0.296 53 S C -0.391 173.944 174.600 -0.442 0.000 1.138 53 S CA -0.693 57.272 58.200 -0.392 0.000 0.875 53 S CB 2.257 65.178 63.200 -0.464 0.000 1.151 53 S HN 0.726 nan 8.310 nan 0.000 0.500 54 S N -0.395 115.192 115.700 -0.189 0.000 2.607 54 S HA 0.884 5.354 4.470 -0.000 0.000 0.273 54 S C -0.983 173.751 174.600 0.222 0.000 1.148 54 S CA -1.220 57.014 58.200 0.057 0.000 0.833 54 S CB 1.690 64.911 63.200 0.036 0.000 1.130 54 S HN 1.240 nan 8.310 nan 0.000 0.470 55 R N -0.271 120.385 120.500 0.260 0.000 2.817 55 R HA 0.693 5.033 4.340 -0.000 0.000 0.268 55 R C -1.294 175.072 176.300 0.110 0.000 1.027 55 R CA -1.111 55.099 56.100 0.184 0.000 0.928 55 R CB 0.838 31.245 30.300 0.178 0.000 1.228 55 R HN 0.480 nan 8.270 nan 0.000 0.469 56 M N 1.919 121.564 119.600 0.076 0.000 2.084 56 M HA 0.388 4.867 4.480 -0.000 0.000 0.351 56 M C -0.128 176.199 176.300 0.046 0.000 1.240 56 M CA -0.716 54.617 55.300 0.055 0.000 1.083 56 M CB 1.012 33.639 32.600 0.044 0.000 1.593 56 M HN 0.890 nan 8.290 nan 0.000 0.463 57 A N 3.005 125.851 122.820 0.043 0.000 2.313 57 A HA 0.570 4.890 4.320 -0.000 0.000 0.261 57 A C 1.359 178.962 177.584 0.032 0.000 1.090 57 A CA 0.159 52.218 52.037 0.035 0.000 0.807 57 A CB -0.119 18.901 19.000 0.033 0.000 1.055 57 A HN 0.985 nan 8.150 nan 0.000 0.492 58 G N 0.406 109.225 108.800 0.031 0.000 2.442 58 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.219 58 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.219 58 G C 1.173 176.088 174.900 0.025 0.000 1.141 58 G CA 1.100 46.219 45.100 0.031 0.000 0.763 58 G HN 1.330 nan 8.290 nan 0.000 0.554 59 G N 0.069 108.883 108.800 0.022 0.000 3.094 59 G HA2 0.373 4.333 3.960 -0.000 0.000 0.208 59 G HA3 0.373 4.333 3.960 -0.000 0.000 0.208 59 G C 1.205 176.117 174.900 0.019 0.000 1.189 59 G CA 0.450 45.561 45.100 0.018 0.000 0.856 59 G HN 1.335 nan 8.290 nan 0.000 0.510 60 G N -0.176 108.638 108.800 0.022 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 0.128 175.041 174.900 0.022 0.000 1.036 60 G CA 0.563 45.676 45.100 0.022 0.000 0.887 60 G HN 1.062 nan 8.290 nan 0.000 0.505 61 Q N -1.127 118.689 119.800 0.026 0.000 2.356 61 Q HA 0.662 5.002 4.340 -0.000 0.000 0.270 61 Q C -0.099 175.922 176.000 0.036 0.000 1.058 61 Q CA -1.240 54.579 55.803 0.027 0.000 0.802 61 Q CB 2.103 30.855 28.738 0.024 0.000 1.303 61 Q HN 0.177 nan 8.270 nan 0.000 0.444 62 K N 1.591 122.013 120.400 0.036 0.000 2.489 62 K HA 0.198 4.518 4.320 -0.000 0.000 0.278 62 K C -1.141 175.495 176.600 0.061 0.000 1.000 62 K CA -0.019 56.297 56.287 0.047 0.000 1.012 62 K CB 0.616 33.137 32.500 0.035 0.000 0.903 62 K HN 0.538 nan 8.250 nan 0.000 0.485 63 V N 5.033 125.002 119.914 0.092 0.000 2.525 63 V HA 0.195 4.315 4.120 -0.000 0.000 0.299 63 V C -0.395 175.811 176.094 0.187 0.000 1.034 63 V CA -1.005 61.367 62.300 0.120 0.000 0.863 63 V CB 1.456 33.346 31.823 0.112 0.000 0.999 63 V HN 0.909 nan 8.190 nan 0.000 0.423 64 C N 5.355 124.747 119.300 0.154 0.000 2.405 64 C HA 0.896 5.356 4.460 -0.000 0.000 0.365 64 C C -0.249 174.883 174.990 0.238 0.000 1.233 64 C CA -0.567 58.533 59.018 0.136 0.000 2.230 64 C CB 0.086 27.873 27.740 0.079 0.000 2.443 64 C HN 0.957 nan 8.230 nan 0.000 0.556 65 Y N -0.705 119.624 120.300 0.048 0.000 2.741 65 Y HA 0.764 5.314 4.550 -0.000 0.000 0.339 65 Y C -1.499 174.424 175.900 0.039 0.000 1.226 65 Y CA -1.525 56.598 58.100 0.038 0.000 1.072 65 Y CB 0.376 38.854 38.460 0.030 0.000 1.331 65 Y HN 0.499 nan 8.280 nan 0.000 0.453 66 I N 2.159 122.809 120.570 0.132 0.000 2.441 66 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 66 I C -0.523 175.686 176.117 0.154 0.000 0.994 66 I CA -0.908 60.409 61.300 0.028 0.000 1.144 66 I CB 1.844 39.858 38.000 0.024 0.000 1.314 66 I HN 0.604 nan 8.210 nan 0.000 0.445 67 E N 3.466 123.690 120.200 0.039 0.000 2.360 67 E HA 0.095 4.445 4.350 -0.000 0.000 0.269 67 E C 1.093 177.677 176.600 -0.027 0.000 1.022 67 E CA 0.041 56.495 56.400 0.090 0.000 0.887 67 E CB 1.202 30.916 29.700 0.023 0.000 0.990 67 E HN 0.865 nan 8.360 nan 0.000 0.426 68 G N 3.317 112.163 108.800 0.076 0.000 2.556 68 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.220 68 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.220 68 G C 1.282 176.211 174.900 0.048 0.000 1.156 68 G CA 1.493 46.632 45.100 0.065 0.000 0.766 68 G HN 0.846 nan 8.290 nan 0.000 0.583 69 H N 0.305 119.428 119.070 0.088 0.000 2.421 69 H HA 0.067 4.623 4.556 -0.000 0.000 0.298 69 H C 2.347 177.727 175.328 0.088 0.000 1.087 69 H CA 1.187 57.286 56.048 0.086 0.000 1.330 69 H CB -0.317 29.490 29.762 0.075 0.000 1.388 69 H HN 0.298 nan 8.280 nan 0.000 0.526 70 R N 0.694 120.934 120.500 -0.432 0.000 2.073 70 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 70 R C 2.668 178.950 176.300 -0.030 0.000 1.120 70 R CA 1.089 57.094 56.100 -0.158 0.000 0.967 70 R CB -0.320 29.913 30.300 -0.111 0.000 0.862 70 R HN 0.231 nan 8.270 nan 0.000 0.436 71 V N 1.743 121.618 119.914 -0.065 0.000 2.343 71 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 71 V C 2.397 178.425 176.094 -0.109 0.000 1.051 71 V CA 1.596 63.843 62.300 -0.088 0.000 1.036 71 V CB -0.423 31.355 31.823 -0.075 0.000 0.654 71 V HN 0.227 nan 8.190 nan 0.000 0.451 72 I N 0.456 121.015 120.570 -0.019 0.000 2.226 72 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 72 I C 2.343 178.509 176.117 0.082 0.000 1.100 72 I CA 1.469 62.806 61.300 0.062 0.000 1.374 72 I CB -0.438 37.688 38.000 0.211 0.000 1.057 72 I HN 0.362 nan 8.210 nan 0.000 0.413 73 N N 0.643 119.396 118.700 0.089 0.000 2.270 73 N HA -0.069 4.671 4.740 -0.000 0.000 0.181 73 N C 1.941 177.467 175.510 0.027 0.000 1.016 73 N CA 1.005 54.115 53.050 0.101 0.000 0.870 73 N CB -0.228 38.333 38.487 0.123 0.000 0.979 73 N HN 0.312 nan 8.380 nan 0.000 0.431 74 L N 0.711 121.909 121.223 -0.041 0.000 2.017 74 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 74 L C 2.401 179.136 176.870 -0.226 0.000 1.073 74 L CA 1.309 56.068 54.840 -0.135 0.000 0.745 74 L CB -0.496 41.437 42.059 -0.211 0.000 0.894 74 L HN 0.107 nan 8.230 nan 0.000 0.432 75 A N 0.072 122.705 122.820 -0.312 0.000 1.883 75 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 75 A C 2.046 179.497 177.584 -0.221 0.000 1.186 75 A CA 2.051 53.774 52.037 -0.523 0.000 0.624 75 A CB -0.660 17.577 19.000 -1.272 0.000 0.822 75 A HN 0.464 nan 8.150 nan 0.000 0.444 76 N N -0.133 118.624 118.700 0.096 0.000 2.166 76 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 76 N C 1.548 177.182 175.510 0.207 0.000 1.019 76 N CA 1.358 54.639 53.050 0.385 0.000 0.856 76 N CB -0.261 38.470 38.487 0.406 0.000 0.993 76 N HN 0.494 nan 8.380 nan 0.000 0.426 77 E N 0.296 120.533 120.200 0.061 0.000 2.112 77 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 77 E C 1.848 178.395 176.600 -0.087 0.000 0.979 77 E CA 0.349 56.758 56.400 0.015 0.000 0.814 77 E CB -0.179 29.521 29.700 -0.001 0.000 0.762 77 E HN 0.245 nan 8.360 nan 0.000 0.460 78 M N -0.379 119.064 119.600 -0.261 0.000 2.132 78 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 78 M C 1.127 177.103 176.300 -0.541 0.000 1.065 78 M CA 1.530 56.501 55.300 -0.550 0.000 1.122 78 M CB -0.072 31.928 32.600 -1.000 0.000 1.365 78 M HN -0.004 nan 8.290 nan 0.000 0.411 79 F N -0.450 119.507 119.950 0.012 0.000 2.724 79 F HA 0.572 5.099 4.527 -0.000 0.000 0.306 79 F C 1.153 177.058 175.800 0.176 0.000 1.100 79 F CA 0.124 58.192 58.000 0.113 0.000 1.255 79 F CB -0.310 38.787 39.000 0.162 0.000 1.072 79 F HN 0.205 nan 8.300 nan 0.000 0.589 80 G N 0.380 109.382 108.800 0.335 0.000 2.712 80 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.686 80 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.686 80 G C 0.168 175.243 174.900 0.292 0.000 1.181 80 G CA -0.417 44.827 45.100 0.240 0.000 0.762 80 G HN 0.385 nan 8.290 nan 0.000 0.641 81 Y N -0.339 120.108 120.300 0.245 0.000 2.384 81 Y HA -0.104 4.446 4.550 -0.000 0.000 0.289 81 Y C 1.761 177.705 175.900 0.074 0.000 1.152 81 Y CA 1.878 60.090 58.100 0.188 0.000 1.258 81 Y CB -0.254 38.273 38.460 0.111 0.000 0.979 81 Y HN 0.699 nan 8.280 nan 0.000 0.549 82 N N -0.613 117.732 118.700 -0.593 0.000 2.234 82 N HA 0.268 5.008 4.740 -0.000 0.000 0.227 82 N C 1.325 176.842 175.510 0.013 0.000 1.151 82 N CA 0.212 53.032 53.050 -0.385 0.000 0.865 82 N CB 0.335 38.441 38.487 -0.635 0.000 1.066 82 N HN 0.311 nan 8.380 nan 0.000 0.515 83 G N 0.124 109.025 108.800 0.169 0.000 3.044 83 G HA2 0.093 4.053 3.960 -0.000 0.000 0.223 83 G HA3 0.093 4.053 3.960 -0.000 0.000 0.223 83 G C -0.199 174.953 174.900 0.420 0.000 1.123 83 G CA -0.361 44.925 45.100 0.311 0.000 0.765 83 G HN 0.487 nan 8.290 nan 0.000 0.546 84 W N -1.203 120.238 121.300 0.234 0.000 3.062 84 W HA 0.808 5.468 4.660 -0.000 0.000 0.336 84 W C -1.120 175.490 176.519 0.153 0.000 1.224 84 W CA -1.597 55.834 57.345 0.142 0.000 1.159 84 W CB 1.076 30.488 29.460 -0.080 0.000 1.454 84 W HN 0.234 nan 8.180 nan 0.000 0.569 85 A N 2.066 124.941 122.820 0.091 0.000 2.599 85 A HA 0.799 5.119 4.320 -0.000 0.000 0.290 85 A C -1.518 176.170 177.584 0.173 0.000 1.101 85 A CA -0.639 51.244 52.037 -0.255 0.000 0.674 85 A CB 1.938 20.634 19.000 -0.507 0.000 1.277 85 A HN 1.320 nan 8.150 nan 0.000 0.419 86 H N -0.731 118.301 119.070 -0.064 0.000 3.046 86 H HA 0.847 5.403 4.556 -0.000 0.000 0.361 86 H C -1.153 174.194 175.328 0.032 0.000 1.235 86 H CA -0.139 55.971 56.048 0.102 0.000 1.146 86 H CB 1.353 31.264 29.762 0.249 0.000 1.859 86 H HN 1.286 nan 8.280 nan 0.000 0.548 87 S N 1.698 117.390 115.700 -0.014 0.000 2.595 87 S HA 0.609 5.079 4.470 -0.000 0.000 0.281 87 S C -0.678 173.945 174.600 0.039 0.000 1.117 87 S CA -1.002 57.145 58.200 -0.088 0.000 0.873 87 S CB 1.577 64.746 63.200 -0.052 0.000 1.108 87 S HN 0.546 nan 8.310 nan 0.000 0.477 88 I N 2.877 123.460 120.570 0.022 0.000 2.287 88 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 88 I C 1.656 177.819 176.117 0.076 0.000 1.069 88 I CA -0.469 60.880 61.300 0.081 0.000 1.237 88 I CB 1.279 39.315 38.000 0.060 0.000 1.418 88 I HN 1.021 nan 8.210 nan 0.000 0.481 89 T N 1.976 116.598 114.554 0.114 0.000 2.915 89 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 89 T C 0.670 175.412 174.700 0.069 0.000 1.071 89 T CA 0.796 62.941 62.100 0.073 0.000 1.132 89 T CB 0.134 69.044 68.868 0.069 0.000 0.878 89 T HN 0.630 nan 8.240 nan 0.000 0.479 90 Q N -0.373 119.517 119.800 0.151 0.000 2.617 90 Q HA 0.288 4.628 4.340 -0.000 0.000 0.270 90 Q C -2.349 173.792 176.000 0.235 0.000 0.967 90 Q CA -0.640 55.249 55.803 0.143 0.000 0.887 90 Q CB 1.786 30.559 28.738 0.058 0.000 1.516 90 Q HN 0.420 nan 8.270 nan 0.000 0.395 91 Q N 2.893 122.775 119.800 0.138 0.000 2.292 91 Q HA 0.461 4.801 4.340 -0.000 0.000 0.270 91 Q C -1.813 174.230 176.000 0.072 0.000 1.024 91 Q CA -0.497 55.365 55.803 0.099 0.000 0.768 91 Q CB 1.608 30.363 28.738 0.029 0.000 1.250 91 Q HN 0.602 nan 8.270 nan 0.000 0.447 92 N N 3.352 122.098 118.700 0.077 0.000 2.354 92 N HA 0.293 5.033 4.740 -0.000 0.000 0.287 92 N C -1.435 174.066 175.510 -0.016 0.000 1.016 92 N CA -0.276 52.806 53.050 0.054 0.000 0.871 92 N CB 2.050 40.612 38.487 0.125 0.000 1.299 92 N HN 0.391 nan 8.380 nan 0.000 0.482 93 V N 4.002 123.895 119.914 -0.034 0.000 2.405 93 V HA 0.062 4.182 4.120 -0.000 0.000 0.264 93 V C 0.895 176.968 176.094 -0.035 0.000 1.048 93 V CA -0.202 62.044 62.300 -0.090 0.000 0.966 93 V CB 0.995 32.767 31.823 -0.085 0.000 1.015 93 V HN 0.655 nan 8.190 nan 0.000 0.477 94 D N 4.195 124.566 120.400 -0.049 0.000 2.144 94 D HA 0.031 4.671 4.640 -0.000 0.000 0.200 94 D C 0.174 176.626 176.300 0.253 0.000 0.978 94 D CA 1.713 55.794 54.000 0.135 0.000 0.833 94 D CB 0.165 41.142 40.800 0.294 0.000 0.961 94 D HN 0.601 nan 8.370 nan 0.000 0.470 95 F N -3.140 116.861 119.950 0.085 0.000 2.769 95 F HA 0.474 5.001 4.527 -0.000 0.000 0.313 95 F C -1.757 174.099 175.800 0.094 0.000 1.146 95 F CA -1.341 56.713 58.000 0.090 0.000 0.934 95 F CB 1.115 40.179 39.000 0.107 0.000 1.283 95 F HN -0.377 nan 8.300 nan 0.000 0.443 96 V N 2.483 122.573 119.914 0.292 0.000 2.439 96 V HA 0.371 4.491 4.120 -0.000 0.000 0.277 96 V C -1.421 174.907 176.094 0.390 0.000 1.008 96 V CA -0.437 62.007 62.300 0.240 0.000 0.846 96 V CB 1.138 33.015 31.823 0.089 0.000 1.031 96 V HN 0.747 nan 8.190 nan 0.000 0.441 97 D N 3.539 124.258 120.400 0.531 0.000 2.168 97 D HA 0.548 5.188 4.640 -0.000 0.000 0.246 97 D C -0.478 176.088 176.300 0.444 0.000 1.050 97 D CA -0.290 53.968 54.000 0.429 0.000 0.857 97 D CB 2.872 43.884 40.800 0.354 0.000 1.169 97 D HN 0.401 nan 8.370 nan 0.000 0.453 98 L N 2.153 123.524 121.223 0.247 0.000 2.324 98 L HA 0.366 4.706 4.340 -0.000 0.000 0.274 98 L C -0.106 176.781 176.870 0.028 0.000 1.012 98 L CA -0.007 54.825 54.840 -0.013 0.000 0.859 98 L CB 0.397 42.383 42.059 -0.122 0.000 1.224 98 L HN 0.269 nan 8.230 nan 0.000 0.429 99 N N 3.225 121.983 118.700 0.097 0.000 2.205 99 N HA 0.215 4.955 4.740 -0.000 0.000 0.201 99 N C -0.329 175.183 175.510 0.004 0.000 1.128 99 N CA -0.021 53.040 53.050 0.018 0.000 0.867 99 N CB 0.362 38.780 38.487 -0.115 0.000 0.996 99 N HN 0.722 nan 8.380 nan 0.000 0.503 100 N N -1.249 117.450 118.700 -0.002 0.000 2.451 100 N HA 0.026 4.766 4.740 -0.000 0.000 0.233 100 N C 0.530 175.997 175.510 -0.073 0.000 1.718 100 N CA -0.176 52.864 53.050 -0.017 0.000 1.506 100 N CB -0.008 38.495 38.487 0.026 0.000 1.111 100 N HN -0.034 nan 8.380 nan 0.000 1.023 101 G N 0.277 109.027 108.800 -0.083 0.000 3.441 101 G HA2 0.315 4.275 3.960 -0.000 0.000 0.263 101 G HA3 0.315 4.275 3.960 -0.000 0.000 0.263 101 G C -0.192 174.569 174.900 -0.230 0.000 1.014 101 G CA -0.048 44.968 45.100 -0.140 0.000 0.833 101 G HN 0.110 nan 8.290 nan 0.000 0.514 102 K N 0.074 120.347 120.400 -0.212 0.000 2.267 102 K HA 0.636 4.956 4.320 -0.000 0.000 0.246 102 K C -1.409 174.953 176.600 -0.398 0.000 0.954 102 K CA -0.758 55.379 56.287 -0.250 0.000 0.824 102 K CB 2.060 34.496 32.500 -0.106 0.000 1.167 102 K HN 0.014 nan 8.250 nan 0.000 0.431 103 F N 1.205 121.027 119.950 -0.213 0.000 2.422 103 F HA 0.356 4.883 4.527 -0.000 0.000 0.333 103 F C -0.478 175.007 175.800 -0.525 0.000 1.095 103 F CA -0.623 57.268 58.000 -0.182 0.000 1.038 103 F CB 0.950 39.901 39.000 -0.083 0.000 1.156 103 F HN 0.324 nan 8.300 nan 0.000 0.483 104 Y N 1.965 122.466 120.300 0.335 0.000 2.338 104 Y HA 0.609 5.159 4.550 -0.000 0.000 0.328 104 Y C -0.686 175.427 175.900 0.355 0.000 0.965 104 Y CA -1.108 57.189 58.100 0.329 0.000 1.208 104 Y CB 1.575 40.233 38.460 0.331 0.000 1.132 104 Y HN 0.192 nan 8.280 nan 0.000 0.469 105 V N 2.478 122.477 119.914 0.141 0.000 2.588 105 V HA 0.836 4.956 4.120 -0.000 0.000 0.304 105 V C 0.059 175.855 176.094 -0.496 0.000 1.042 105 V CA -0.896 61.247 62.300 -0.261 0.000 0.877 105 V CB 1.998 33.713 31.823 -0.179 0.000 0.996 105 V HN 0.888 nan 8.190 nan 0.000 0.425 106 G N 2.950 111.061 108.800 -1.148 0.000 2.557 106 G HA2 0.662 4.622 3.960 -0.000 0.000 0.310 106 G HA3 0.662 4.622 3.960 -0.000 0.000 0.310 106 G C -1.380 173.145 174.900 -0.625 0.000 1.328 106 G CA -0.472 44.242 45.100 -0.643 0.000 0.945 106 G HN 0.551 nan 8.290 nan 0.000 0.494 107 V N 1.578 120.998 119.914 -0.823 0.000 2.709 107 V HA 0.580 4.700 4.120 -0.000 0.000 0.308 107 V C 0.159 175.667 176.094 -0.978 0.000 1.062 107 V CA -0.855 61.036 62.300 -0.681 0.000 0.901 107 V CB 1.710 33.290 31.823 -0.406 0.000 1.003 107 V HN 1.157 nan 8.190 nan 0.000 0.425 108 C N 2.452 121.434 119.300 -0.531 0.000 2.529 108 C HA 1.037 5.497 4.460 -0.000 0.000 0.329 108 C C 0.022 174.881 174.990 -0.219 0.000 1.194 108 C CA -0.637 58.161 59.018 -0.367 0.000 1.779 108 C CB 0.743 28.432 27.740 -0.084 0.000 2.322 108 C HN 1.302 nan 8.230 nan 0.000 0.500 109 A N 1.604 124.258 122.820 -0.277 0.000 2.449 109 A HA 0.840 5.160 4.320 -0.000 0.000 0.302 109 A C -1.376 176.026 177.584 -0.303 0.000 1.048 109 A CA -0.337 51.615 52.037 -0.141 0.000 0.708 109 A CB 0.775 19.739 19.000 -0.061 0.000 1.274 109 A HN 0.796 nan 8.150 nan 0.000 0.410 110 F N 1.742 121.723 119.950 0.050 0.000 2.388 110 F HA 0.526 5.053 4.527 -0.000 0.000 0.358 110 F C 0.066 175.916 175.800 0.083 0.000 1.122 110 F CA -0.535 57.505 58.000 0.068 0.000 1.056 110 F CB 2.040 41.075 39.000 0.058 0.000 1.155 110 F HN 0.264 nan 8.300 nan 0.000 0.461 111 V N 4.422 124.462 119.914 0.210 0.000 2.417 111 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 111 V C -0.200 176.037 176.094 0.238 0.000 1.024 111 V CA -0.958 61.474 62.300 0.219 0.000 0.861 111 V CB 1.820 33.769 31.823 0.209 0.000 0.985 111 V HN 0.643 nan 8.190 nan 0.000 0.436 112 R N 2.907 123.550 120.500 0.239 0.000 2.343 112 R HA 0.708 5.048 4.340 -0.000 0.000 0.320 112 R C -1.178 175.305 176.300 0.305 0.000 0.956 112 R CA -0.325 55.921 56.100 0.244 0.000 0.836 112 R CB 1.845 32.243 30.300 0.162 0.000 1.151 112 R HN 0.593 nan 8.270 nan 0.000 0.450 113 V N 3.952 124.087 119.914 0.368 0.000 2.667 113 V HA 0.480 4.600 4.120 -0.000 0.000 0.308 113 V C -1.082 175.294 176.094 0.470 0.000 1.048 113 V CA -0.353 62.226 62.300 0.465 0.000 0.928 113 V CB 1.859 34.006 31.823 0.540 0.000 1.004 113 V HN 0.879 nan 8.190 nan 0.000 0.444 114 Q N 3.740 123.816 119.800 0.461 0.000 2.379 114 Q HA 0.523 4.863 4.340 -0.000 0.000 0.278 114 Q C -2.103 174.130 176.000 0.389 0.000 1.068 114 Q CA -0.828 55.231 55.803 0.427 0.000 0.816 114 Q CB 2.226 31.198 28.738 0.390 0.000 1.387 114 Q HN 0.701 nan 8.270 nan 0.000 0.413 115 L N 2.615 123.938 121.223 0.167 0.000 2.387 115 L HA 0.318 4.658 4.340 -0.000 0.000 0.266 115 L C 1.267 177.873 176.870 -0.440 0.000 1.059 115 L CA 0.146 54.953 54.840 -0.055 0.000 0.801 115 L CB 1.060 43.058 42.059 -0.101 0.000 1.223 115 L HN 0.766 nan 8.230 nan 0.000 0.456 116 K N -0.842 119.176 120.400 -0.636 0.000 2.442 116 K HA -0.189 4.131 4.320 -0.000 0.000 0.199 116 K C 0.719 176.882 176.600 -0.727 0.000 1.044 116 K CA 1.472 57.077 56.287 -1.136 0.000 0.941 116 K CB -0.037 32.122 32.500 -0.570 0.000 0.759 116 K HN 0.503 nan 8.250 nan 0.000 0.472 117 D N 0.278 120.400 120.400 -0.463 0.000 2.149 117 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 117 D C 1.390 177.595 176.300 -0.159 0.000 0.972 117 D CA 2.006 55.851 54.000 -0.258 0.000 0.835 117 D CB 0.138 40.953 40.800 0.025 0.000 0.966 117 D HN 0.483 nan 8.370 nan 0.000 0.476 118 G N -0.760 107.955 108.800 -0.141 0.000 2.238 118 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 118 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 118 G C 0.373 175.366 174.900 0.155 0.000 0.996 118 G CA 0.429 45.522 45.100 -0.013 0.000 0.632 118 G HN 0.604 nan 8.290 nan 0.000 0.503 119 S N 0.378 116.142 115.700 0.108 0.000 2.579 119 S HA 0.662 5.132 4.470 -0.000 0.000 0.275 119 S C -0.179 174.508 174.600 0.145 0.000 1.345 119 S CA 0.629 58.867 58.200 0.062 0.000 1.031 119 S CB 1.069 64.307 63.200 0.062 0.000 0.892 119 S HN 1.865 nan 8.310 nan 0.000 0.529 120 Y N -2.246 117.987 120.300 -0.111 0.000 2.656 120 Y HA 0.744 5.294 4.550 -0.000 0.000 0.334 120 Y C -1.157 174.476 175.900 -0.444 0.000 1.179 120 Y CA -1.400 56.641 58.100 -0.099 0.000 1.050 120 Y CB 0.817 39.283 38.460 0.010 0.000 1.308 120 Y HN 0.831 nan 8.280 nan 0.000 0.456 121 H N -0.096 119.058 119.070 0.140 0.000 2.974 121 H HA 0.519 5.075 4.556 -0.000 0.000 0.366 121 H C -1.712 173.708 175.328 0.152 0.000 1.155 121 H CA -0.961 55.089 56.048 0.002 0.000 1.186 121 H CB 2.578 32.166 29.762 -0.291 0.000 1.799 121 H HN 0.784 nan 8.280 nan 0.000 0.541 122 E N 2.271 122.638 120.200 0.278 0.000 2.293 122 E HA 0.330 4.680 4.350 -0.000 0.000 0.270 122 E C -1.559 175.156 176.600 0.190 0.000 0.879 122 E CA -0.693 55.851 56.400 0.240 0.000 0.756 122 E CB 2.180 32.027 29.700 0.245 0.000 1.208 122 E HN 0.540 nan 8.360 nan 0.000 0.428 123 D N 1.516 122.017 120.400 0.170 0.000 2.626 123 D HA 0.361 5.001 4.640 -0.000 0.000 0.278 123 D C -1.151 175.176 176.300 0.044 0.000 1.211 123 D CA -0.399 53.668 54.000 0.111 0.000 0.903 123 D CB 2.242 43.074 40.800 0.053 0.000 1.408 123 D HN 0.251 nan 8.370 nan 0.000 0.454 124 V N -0.553 119.319 119.914 -0.070 0.000 2.617 124 V HA 0.930 5.049 4.120 -0.000 0.000 0.298 124 V C 0.745 176.742 176.094 -0.161 0.000 1.048 124 V CA -0.646 61.458 62.300 -0.326 0.000 0.964 124 V CB 1.314 32.912 31.823 -0.374 0.000 1.004 124 V HN 0.578 nan 8.190 nan 0.000 0.466 125 G N 0.866 109.558 108.800 -0.180 0.000 2.519 125 G HA2 0.637 4.597 3.960 -0.000 0.000 0.307 125 G HA3 0.637 4.597 3.960 -0.000 0.000 0.307 125 G C -2.190 172.694 174.900 -0.026 0.000 1.266 125 G CA -0.599 44.463 45.100 -0.063 0.000 0.970 125 G HN 0.618 nan 8.290 nan 0.000 0.481 126 Y N -0.270 119.971 120.300 -0.097 0.000 2.499 126 Y HA 0.659 5.209 4.550 -0.000 0.000 0.347 126 Y C 0.319 176.178 175.900 -0.067 0.000 0.987 126 Y CA -0.478 57.572 58.100 -0.084 0.000 1.044 126 Y CB 2.673 41.098 38.460 -0.059 0.000 1.245 126 Y HN 0.785 nan 8.280 nan 0.000 0.461 127 G N 2.679 111.265 108.800 -0.355 0.000 2.590 127 G HA2 0.606 4.566 3.960 -0.000 0.000 0.310 127 G HA3 0.606 4.566 3.960 -0.000 0.000 0.310 127 G C -2.152 172.665 174.900 -0.139 0.000 1.347 127 G CA -0.644 44.345 45.100 -0.186 0.000 0.963 127 G HN 0.537 nan 8.290 nan 0.000 0.494 128 V N 0.587 120.498 119.914 -0.006 0.000 2.789 128 V HA 0.810 4.930 4.120 -0.000 0.000 0.311 128 V C -0.225 175.872 176.094 0.005 0.000 1.073 128 V CA -0.876 61.450 62.300 0.044 0.000 0.921 128 V CB 2.125 34.036 31.823 0.147 0.000 1.009 128 V HN 0.789 nan 8.190 nan 0.000 0.426 129 S N 2.989 118.690 115.700 0.001 0.000 2.750 129 S HA 0.544 5.014 4.470 -0.000 0.000 0.276 129 S C -1.140 173.444 174.600 -0.027 0.000 1.165 129 S CA -0.526 57.661 58.200 -0.022 0.000 1.047 129 S CB 0.882 64.049 63.200 -0.056 0.000 1.056 129 S HN 0.821 nan 8.310 nan 0.000 0.481 130 E N 2.111 122.288 120.200 -0.039 0.000 2.224 130 E HA 0.584 4.934 4.350 -0.000 0.000 0.265 130 E C 0.620 177.081 176.600 -0.232 0.000 0.878 130 E CA -0.458 55.848 56.400 -0.155 0.000 0.759 130 E CB 1.654 31.449 29.700 0.158 0.000 1.164 130 E HN 0.922 nan 8.360 nan 0.000 0.414 131 G N 2.666 111.144 108.800 -0.537 0.000 2.259 131 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 131 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 131 G C 0.310 175.129 174.900 -0.135 0.000 1.001 131 G CA -0.428 44.519 45.100 -0.255 0.000 0.627 131 G HN 0.391 nan 8.290 nan 0.000 0.501 132 L N 0.355 121.524 121.223 -0.090 0.000 2.476 132 L HA 0.328 4.668 4.340 -0.000 0.000 0.264 132 L C 1.738 178.651 176.870 0.072 0.000 1.224 132 L CA 0.153 54.993 54.840 0.001 0.000 0.821 132 L CB 0.352 42.420 42.059 0.015 0.000 1.101 132 L HN 0.060 nan 8.230 nan 0.000 0.488 133 K N -0.115 120.344 120.400 0.098 0.000 2.354 133 K HA 0.072 4.392 4.320 -0.000 0.000 0.194 133 K C 0.423 177.208 176.600 0.308 0.000 1.038 133 K CA 0.039 56.414 56.287 0.146 0.000 1.052 133 K CB 0.689 33.227 32.500 0.064 0.000 0.861 133 K HN 0.461 nan 8.250 nan 0.000 0.535 134 S N 1.527 117.346 115.700 0.198 0.000 2.452 134 S HA 0.136 4.606 4.470 -0.000 0.000 0.284 134 S C 0.872 175.426 174.600 -0.076 0.000 1.171 134 S CA -0.427 57.828 58.200 0.093 0.000 1.064 134 S CB 1.275 64.486 63.200 0.019 0.000 0.967 134 S HN 0.146 nan 8.310 nan 0.000 0.484 135 K N 4.201 124.371 120.400 -0.384 0.000 2.001 135 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 135 K C 2.133 178.490 176.600 -0.405 0.000 1.048 135 K CA 1.388 57.130 56.287 -0.908 0.000 0.932 135 K CB -0.479 31.452 32.500 -0.948 0.000 0.715 135 K HN 0.750 nan 8.250 nan 0.000 0.437 136 A N 1.632 124.307 122.820 -0.242 0.000 1.873 136 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 136 A C 2.065 179.576 177.584 -0.121 0.000 1.193 136 A CA 1.426 53.372 52.037 -0.151 0.000 0.629 136 A CB -0.758 18.185 19.000 -0.096 0.000 0.826 136 A HN 0.300 nan 8.150 nan 0.000 0.447 137 L N -0.066 121.101 121.223 -0.094 0.000 2.131 137 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 137 L C 2.725 179.548 176.870 -0.079 0.000 1.092 137 L CA 2.047 56.847 54.840 -0.067 0.000 0.759 137 L CB -1.522 40.515 42.059 -0.037 0.000 0.903 137 L HN 0.388 nan 8.230 nan 0.000 0.435 138 S N -0.203 115.433 115.700 -0.108 0.000 2.345 138 S HA -0.114 4.356 4.470 -0.000 0.000 0.220 138 S C 1.915 176.440 174.600 -0.126 0.000 1.031 138 S CA 0.643 58.780 58.200 -0.106 0.000 0.996 138 S CB -0.131 63.002 63.200 -0.112 0.000 0.882 138 S HN 0.186 nan 8.310 nan 0.000 0.445 139 L N 2.025 123.152 121.223 -0.159 0.000 2.012 139 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 139 L C 2.493 179.294 176.870 -0.115 0.000 1.073 139 L CA 1.814 56.566 54.840 -0.148 0.000 0.748 139 L CB -1.373 40.594 42.059 -0.152 0.000 0.891 139 L HN 0.438 nan 8.230 nan 0.000 0.431 140 E N -0.308 119.834 120.200 -0.097 0.000 2.070 140 E HA -0.304 4.046 4.350 -0.000 0.000 0.197 140 E C 2.293 178.854 176.600 -0.065 0.000 1.004 140 E CA 1.800 58.157 56.400 -0.072 0.000 0.805 140 E CB -0.071 29.595 29.700 -0.057 0.000 0.744 140 E HN 0.412 nan 8.360 nan 0.000 0.451 141 K N -0.043 120.317 120.400 -0.067 0.000 2.025 141 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 141 K C 2.098 178.654 176.600 -0.074 0.000 1.049 141 K CA 1.206 57.458 56.287 -0.057 0.000 0.933 141 K CB -0.222 32.248 32.500 -0.050 0.000 0.714 141 K HN 0.184 nan 8.250 nan 0.000 0.438 142 A N 1.615 124.374 122.820 -0.102 0.000 1.898 142 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 142 A C 2.093 179.585 177.584 -0.153 0.000 1.181 142 A CA 1.287 53.239 52.037 -0.142 0.000 0.620 142 A CB -0.414 18.472 19.000 -0.190 0.000 0.819 142 A HN 0.336 nan 8.150 nan 0.000 0.442 143 R N -0.098 120.325 120.500 -0.128 0.000 2.066 143 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 143 R C 2.177 178.431 176.300 -0.076 0.000 1.131 143 R CA 1.548 57.582 56.100 -0.110 0.000 0.955 143 R CB -0.349 29.899 30.300 -0.086 0.000 0.851 143 R HN 0.486 nan 8.270 nan 0.000 0.432 144 K N 0.907 121.274 120.400 -0.055 0.000 2.057 144 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 144 K C 1.997 178.583 176.600 -0.024 0.000 1.049 144 K CA 1.392 57.663 56.287 -0.026 0.000 0.931 144 K CB -0.030 32.461 32.500 -0.014 0.000 0.714 144 K HN 0.297 nan 8.250 nan 0.000 0.440 145 E N 0.548 120.721 120.200 -0.044 0.000 2.152 145 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 145 E C 2.025 178.595 176.600 -0.049 0.000 0.983 145 E CA 0.724 57.100 56.400 -0.040 0.000 0.818 145 E CB -0.031 29.640 29.700 -0.048 0.000 0.758 145 E HN 0.313 nan 8.360 nan 0.000 0.467 146 A N 0.904 123.669 122.820 -0.091 0.000 1.902 146 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 146 A C 2.469 180.017 177.584 -0.059 0.000 1.181 146 A CA 1.195 53.161 52.037 -0.118 0.000 0.623 146 A CB -0.648 18.227 19.000 -0.209 0.000 0.818 146 A HN 0.109 nan 8.150 nan 0.000 0.443 147 V N -0.413 119.486 119.914 -0.026 0.000 2.261 147 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 147 V C 2.763 178.886 176.094 0.048 0.000 1.047 147 V CA 2.528 64.845 62.300 0.029 0.000 1.015 147 V CB -1.344 30.513 31.823 0.057 0.000 0.642 147 V HN 0.598 nan 8.190 nan 0.000 0.446 148 T N -0.475 114.103 114.554 0.039 0.000 2.720 148 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 148 T C 1.730 176.446 174.700 0.026 0.000 1.037 148 T CA 1.940 64.065 62.100 0.041 0.000 1.144 148 T CB -0.426 68.468 68.868 0.044 0.000 0.864 148 T HN 0.573 nan 8.240 nan 0.000 0.444 149 D N 0.671 121.077 120.400 0.010 0.000 2.123 149 D HA -0.057 4.583 4.640 -0.000 0.000 0.196 149 D C 2.318 178.624 176.300 0.009 0.000 0.992 149 D CA 1.449 55.453 54.000 0.006 0.000 0.833 149 D CB -0.667 40.132 40.800 -0.002 0.000 0.954 149 D HN 0.393 nan 8.370 nan 0.000 0.455 150 G N 0.142 108.945 108.800 0.006 0.000 2.402 150 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 150 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 150 G C 1.526 176.457 174.900 0.052 0.000 1.162 150 G CA 0.844 45.952 45.100 0.013 0.000 0.777 150 G HN 0.357 nan 8.290 nan 0.000 0.539 151 L N 0.676 121.935 121.223 0.059 0.000 2.046 151 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 151 L C 2.623 179.513 176.870 0.034 0.000 1.077 151 L CA 1.955 56.827 54.840 0.052 0.000 0.747 151 L CB -0.563 41.476 42.059 -0.033 0.000 0.896 151 L HN 0.127 nan 8.230 nan 0.000 0.432 152 K N -0.667 119.744 120.400 0.018 0.000 2.026 152 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 152 K C 2.163 178.769 176.600 0.010 0.000 1.048 152 K CA 1.700 57.992 56.287 0.008 0.000 0.929 152 K CB -0.206 32.304 32.500 0.016 0.000 0.713 152 K HN 0.363 nan 8.250 nan 0.000 0.439 153 R N 0.500 121.008 120.500 0.013 0.000 2.096 153 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 153 R C 2.417 178.716 176.300 -0.001 0.000 1.127 153 R CA 1.212 57.312 56.100 0.000 0.000 0.968 153 R CB -0.402 29.898 30.300 -0.000 0.000 0.861 153 R HN 0.187 nan 8.270 nan 0.000 0.440 154 A N 1.349 124.193 122.820 0.040 0.000 1.877 154 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 154 A C 2.037 179.652 177.584 0.052 0.000 1.186 154 A CA 1.085 53.164 52.037 0.069 0.000 0.620 154 A CB -0.431 18.665 19.000 0.159 0.000 0.822 154 A HN 0.101 nan 8.150 nan 0.000 0.443 155 L N 0.124 121.414 121.223 0.112 0.000 2.127 155 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 155 L C 2.527 179.463 176.870 0.111 0.000 1.089 155 L CA 1.543 56.502 54.840 0.198 0.000 0.757 155 L CB -1.098 41.009 42.059 0.080 0.000 0.899 155 L HN 0.395 nan 8.230 nan 0.000 0.434 156 R N -1.096 119.396 120.500 -0.012 0.000 2.117 156 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 156 R C 2.158 178.374 176.300 -0.140 0.000 1.143 156 R CA 1.548 57.608 56.100 -0.067 0.000 0.968 156 R CB -0.574 29.676 30.300 -0.083 0.000 0.863 156 R HN 0.343 nan 8.270 nan 0.000 0.444 157 S N 0.604 116.123 115.700 -0.300 0.000 2.440 157 S HA -0.130 4.340 4.470 -0.000 0.000 0.240 157 S C 1.454 175.711 174.600 -0.570 0.000 1.014 157 S CA 1.219 59.048 58.200 -0.619 0.000 0.980 157 S CB -0.269 62.182 63.200 -1.247 0.000 0.775 157 S HN 0.274 nan 8.310 nan 0.000 0.499 158 F N 1.366 121.243 119.950 -0.122 0.000 2.558 158 F HA 0.284 4.811 4.527 -0.000 0.000 0.298 158 F C 1.617 177.403 175.800 -0.023 0.000 1.119 158 F CA 0.458 58.474 58.000 0.026 0.000 1.451 158 F CB 0.118 39.234 39.000 0.192 0.000 1.091 158 F HN 0.357 nan 8.300 nan 0.000 0.563 159 G N -0.712 108.123 108.800 0.058 0.000 2.368 159 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.302 159 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.302 159 G C -0.179 174.672 174.900 -0.083 0.000 1.329 159 G CA -0.576 44.513 45.100 -0.019 0.000 0.935 159 G HN -0.156 nan 8.290 nan 0.000 0.590 160 N N 0.005 118.634 118.700 -0.118 0.000 2.069 160 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 160 N C 2.643 178.031 175.510 -0.204 0.000 1.031 160 N CA 1.946 54.889 53.050 -0.180 0.000 0.852 160 N CB -0.493 37.883 38.487 -0.185 0.000 1.018 160 N HN 0.914 nan 8.380 nan 0.000 0.423 161 A N 0.659 123.367 122.820 -0.186 0.000 2.076 161 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 161 A C 1.691 179.120 177.584 -0.259 0.000 1.160 161 A CA 0.945 52.842 52.037 -0.234 0.000 0.653 161 A CB -0.187 18.679 19.000 -0.222 0.000 0.801 161 A HN 0.165 nan 8.150 nan 0.000 0.455 162 L N -1.808 119.307 121.223 -0.181 0.000 2.769 162 L HA 0.278 4.618 4.340 -0.000 0.000 0.240 162 L C 1.427 178.217 176.870 -0.133 0.000 1.163 162 L CA 1.281 56.032 54.840 -0.149 0.000 0.962 162 L CB -0.549 41.491 42.059 -0.030 0.000 1.258 162 L HN 0.620 nan 8.230 nan 0.000 0.513 163 G N 0.030 108.728 108.800 -0.170 0.000 2.192 163 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.193 163 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.193 163 G C 1.014 175.822 174.900 -0.153 0.000 0.999 163 G CA 0.317 45.326 45.100 -0.152 0.000 0.659 163 G HN 0.372 nan 8.290 nan 0.000 0.503 164 N N 0.424 119.030 118.700 -0.157 0.000 2.364 164 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 164 N C 2.521 177.913 175.510 -0.197 0.000 1.022 164 N CA 1.979 54.939 53.050 -0.150 0.000 0.883 164 N CB -0.291 38.117 38.487 -0.132 0.000 0.965 164 N HN 0.831 nan 8.380 nan 0.000 0.438 165 C N -0.317 118.791 119.300 -0.320 0.000 2.466 165 C HA 0.096 4.556 4.460 -0.000 0.000 0.278 165 C C 2.491 177.223 174.990 -0.431 0.000 1.288 165 C CA -0.494 58.215 59.018 -0.516 0.000 1.722 165 C CB -1.470 25.669 27.740 -1.002 0.000 2.017 165 C HN 0.355 nan 8.230 nan 0.000 0.488 166 I N 2.557 122.940 120.570 -0.310 0.000 2.356 166 I HA -0.181 3.989 4.170 -0.000 0.000 0.259 166 I C 1.869 178.022 176.117 0.060 0.000 1.096 166 I CA 1.982 63.259 61.300 -0.038 0.000 1.389 166 I CB -0.418 37.575 38.000 -0.011 0.000 1.070 166 I HN 0.567 nan 8.210 nan 0.000 0.445 167 L N -1.741 119.488 121.223 0.011 0.000 2.808 167 L HA 0.362 4.702 4.340 -0.000 0.000 0.246 167 L C 0.405 177.302 176.870 0.045 0.000 1.153 167 L CA 0.030 54.893 54.840 0.038 0.000 0.956 167 L CB -1.379 40.688 42.059 0.013 0.000 1.270 167 L HN -0.010 nan 8.230 nan 0.000 0.528 168 D N 1.926 122.358 120.400 0.053 0.000 2.374 168 D HA 0.097 4.737 4.640 -0.000 0.000 0.240 168 D C 1.072 177.446 176.300 0.124 0.000 1.229 168 D CA 0.203 54.242 54.000 0.067 0.000 0.895 168 D CB 1.130 41.954 40.800 0.040 0.000 1.046 168 D HN 0.157 nan 8.370 nan 0.000 0.498 169 K N 2.182 122.627 120.400 0.076 0.000 2.160 169 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 169 K C 1.021 177.657 176.600 0.059 0.000 1.047 169 K CA 1.287 57.612 56.287 0.063 0.000 0.930 169 K CB 0.213 32.735 32.500 0.037 0.000 0.720 169 K HN 0.470 nan 8.250 nan 0.000 0.450 170 D N -0.254 120.186 120.400 0.067 0.000 2.183 170 D HA -0.153 4.487 4.640 -0.000 0.000 0.203 170 D C 1.724 178.065 176.300 0.070 0.000 0.969 170 D CA 0.943 54.975 54.000 0.053 0.000 0.842 170 D CB -0.091 40.739 40.800 0.049 0.000 0.957 170 D HN 0.278 nan 8.370 nan 0.000 0.484 171 Y N 1.607 121.901 120.300 -0.009 0.000 2.184 171 Y HA -0.059 4.491 4.550 -0.000 0.000 0.290 171 Y C 2.177 178.072 175.900 -0.008 0.000 1.129 171 Y CA 1.008 59.101 58.100 -0.011 0.000 1.144 171 Y CB -0.430 38.021 38.460 -0.015 0.000 0.995 171 Y HN -0.166 nan 8.280 nan 0.000 0.513 172 L N 0.111 121.302 121.223 -0.054 0.000 2.017 172 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 172 L C 2.765 179.544 176.870 -0.152 0.000 1.073 172 L CA 1.844 56.601 54.840 -0.139 0.000 0.745 172 L CB -0.595 41.476 42.059 0.021 0.000 0.894 172 L HN 0.171 nan 8.230 nan 0.000 0.432 173 R N 0.141 120.594 120.500 -0.078 0.000 2.094 173 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 173 R C 2.556 178.801 176.300 -0.091 0.000 1.137 173 R CA 2.019 58.081 56.100 -0.062 0.000 0.943 173 R CB -0.337 29.946 30.300 -0.028 0.000 0.850 173 R HN 0.354 nan 8.270 nan 0.000 0.433 174 S N -0.261 115.374 115.700 -0.108 0.000 2.547 174 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 174 S C 1.846 176.348 174.600 -0.163 0.000 0.980 174 S CA 0.522 58.657 58.200 -0.109 0.000 0.941 174 S CB -0.109 63.045 63.200 -0.076 0.000 0.763 174 S HN 0.403 nan 8.310 nan 0.000 0.532 175 L N 0.995 122.066 121.223 -0.254 0.000 2.162 175 L HA 0.060 4.400 4.340 -0.000 0.000 0.205 175 L C 2.532 179.309 176.870 -0.155 0.000 1.086 175 L CA 0.758 55.434 54.840 -0.273 0.000 0.778 175 L CB -0.493 41.313 42.059 -0.422 0.000 0.928 175 L HN 0.385 nan 8.230 nan 0.000 0.446 176 N N 0.660 119.285 118.700 -0.126 0.000 2.223 176 N HA -0.176 4.564 4.740 -0.000 0.000 0.185 176 N C 0.945 176.418 175.510 -0.062 0.000 1.016 176 N CA 1.072 54.075 53.050 -0.079 0.000 0.863 176 N CB 0.027 38.478 38.487 -0.061 0.000 0.983 176 N HN 0.309 nan 8.380 nan 0.000 0.429 177 K N 0.717 121.078 120.400 -0.064 0.000 2.706 177 K HA 0.136 4.456 4.320 -0.000 0.000 0.217 177 K C -0.200 176.371 176.600 -0.047 0.000 1.019 177 K CA 0.150 56.408 56.287 -0.048 0.000 1.181 177 K CB 0.049 32.522 32.500 -0.044 0.000 0.940 177 K HN 0.116 nan 8.250 nan 0.000 0.491 178 L N 0.777 121.969 121.223 -0.053 0.000 2.354 178 L HA 0.401 4.741 4.340 -0.000 0.000 0.269 178 L C -2.226 174.621 176.870 -0.039 0.000 1.005 178 L CA -2.475 52.337 54.840 -0.046 0.000 0.819 178 L CB 1.636 43.661 42.059 -0.057 0.000 1.311 178 L HN -0.061 nan 8.230 nan 0.000 0.423 179 P HA 0.110 nan 4.420 nan 0.000 0.269 179 P C -0.921 176.362 177.300 -0.029 0.000 1.217 179 P CA -0.450 62.634 63.100 -0.027 0.000 0.783 179 P CB 0.374 32.060 31.700 -0.023 0.000 0.898 180 R N 1.434 121.919 120.500 -0.026 0.000 2.747 180 R HA 0.368 4.708 4.340 -0.000 0.000 0.278 180 R C -0.223 176.060 176.300 -0.028 0.000 1.153 180 R CA -0.592 55.492 56.100 -0.027 0.000 1.206 180 R CB 0.053 30.340 30.300 -0.023 0.000 1.161 180 R HN 0.569 nan 8.270 nan 0.000 0.589 181 Q N 0.398 120.180 119.800 -0.030 0.000 2.345 181 Q HA 0.402 4.742 4.340 -0.000 0.000 0.275 181 Q C -1.093 174.890 176.000 -0.029 0.000 1.063 181 Q CA -1.166 54.619 55.803 -0.031 0.000 0.819 181 Q CB 1.726 30.441 28.738 -0.039 0.000 1.356 181 Q HN 0.680 nan 8.270 nan 0.000 0.418 182 L N 0.121 121.329 121.223 -0.026 0.000 2.278 182 L HA 0.587 4.927 4.340 -0.000 0.000 0.287 182 L C -2.033 174.821 176.870 -0.027 0.000 1.072 182 L CA -2.027 52.799 54.840 -0.023 0.000 0.819 182 L CB -0.088 41.960 42.059 -0.018 0.000 1.176 182 L HN 0.500 nan 8.230 nan 0.000 0.435 183 P HA -0.006 nan 4.420 nan 0.000 0.253 183 P C 0.180 177.465 177.300 -0.025 0.000 1.170 183 P CA 0.055 63.139 63.100 -0.027 0.000 0.806 183 P CB 0.533 32.222 31.700 -0.018 0.000 0.775 184 L N 3.233 124.437 121.223 -0.032 0.000 2.581 184 L HA -0.082 4.258 4.340 -0.000 0.000 0.299 184 L C 1.205 178.063 176.870 -0.020 0.000 1.261 184 L CA 0.552 55.375 54.840 -0.028 0.000 0.866 184 L CB 0.314 42.352 42.059 -0.035 0.000 1.113 184 L HN 0.367 nan 8.230 nan 0.000 0.514 185 E N 2.992 123.182 120.200 -0.017 0.000 2.283 185 E HA 0.185 4.535 4.350 -0.000 0.000 0.278 185 E C -0.607 175.986 176.600 -0.012 0.000 1.027 185 E CA -0.455 55.937 56.400 -0.013 0.000 0.843 185 E CB 1.451 31.145 29.700 -0.011 0.000 1.062 185 E HN 0.233 nan 8.360 nan 0.000 0.401 186 V N 2.896 122.803 119.914 -0.011 0.000 2.470 186 V HA -0.038 4.082 4.120 -0.000 0.000 0.276 186 V C 0.547 176.637 176.094 -0.007 0.000 1.040 186 V CA -0.384 61.911 62.300 -0.009 0.000 1.008 186 V CB 0.753 32.571 31.823 -0.009 0.000 0.990 186 V HN 0.492 nan 8.190 nan 0.000 0.477 187 D N 4.897 125.293 120.400 -0.006 0.000 2.455 187 D HA 0.127 4.767 4.640 -0.000 0.000 0.234 187 D C 0.857 177.155 176.300 -0.003 0.000 1.224 187 D CA 0.102 54.100 54.000 -0.004 0.000 0.999 187 D CB 0.356 41.154 40.800 -0.003 0.000 1.072 187 D HN 0.519 nan 8.370 nan 0.000 0.514 188 L N 2.361 123.582 121.223 -0.004 0.000 2.645 188 L HA 0.011 4.351 4.340 -0.000 0.000 0.235 188 L C 2.015 178.883 176.870 -0.003 0.000 1.150 188 L CA -0.019 54.819 54.840 -0.004 0.000 0.911 188 L CB -0.301 41.754 42.059 -0.005 0.000 1.077 188 L HN 0.240 nan 8.230 nan 0.000 0.438 189 T N 0.115 114.668 114.554 -0.003 0.000 2.652 189 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 189 T C 1.678 176.377 174.700 -0.002 0.000 1.039 189 T CA 1.425 63.524 62.100 -0.002 0.000 1.153 189 T CB -0.023 68.844 68.868 -0.002 0.000 0.863 189 T HN 0.329 nan 8.240 nan 0.000 0.428 190 K N 1.311 121.711 120.400 -0.001 0.000 2.522 190 K HA 0.370 4.690 4.320 -0.000 0.000 0.194 190 K C 0.636 177.236 176.600 -0.000 0.000 1.026 190 K CA -0.446 55.841 56.287 0.000 0.000 1.119 190 K CB 0.054 32.555 32.500 0.002 0.000 0.856 190 K HN 0.276 nan 8.250 nan 0.000 0.513 191 A N 2.280 125.099 122.820 -0.001 0.000 2.555 191 A HA -0.065 4.255 4.320 -0.000 0.000 0.233 191 A C 0.223 177.805 177.584 -0.002 0.000 1.060 191 A CA 0.113 52.149 52.037 -0.002 0.000 0.759 191 A CB 0.120 19.118 19.000 -0.003 0.000 0.995 191 A HN 0.241 nan 8.150 nan 0.000 0.506 192 K N 0.947 121.345 120.400 -0.003 0.000 2.401 192 K HA 0.228 4.548 4.320 -0.000 0.000 0.278 192 K C 0.203 176.800 176.600 -0.005 0.000 1.018 192 K CA 0.100 56.384 56.287 -0.004 0.000 0.981 192 K CB 0.223 32.720 32.500 -0.005 0.000 0.933 192 K HN 0.736 nan 8.250 nan 0.000 0.477 193 R N 2.324 122.821 120.500 -0.006 0.000 2.549 193 R HA 0.133 4.473 4.340 -0.000 0.000 0.399 193 R C -0.414 175.882 176.300 -0.007 0.000 0.964 193 R CA -0.191 55.905 56.100 -0.006 0.000 1.173 193 R CB 1.094 31.391 30.300 -0.005 0.000 1.535 193 R HN 0.589 nan 8.270 nan 0.000 0.551 194 Q N -0.622 119.174 119.800 -0.008 0.000 2.418 194 Q HA 0.223 4.563 4.340 -0.000 0.000 0.282 194 Q C -0.642 175.352 176.000 -0.010 0.000 1.044 194 Q CA -0.802 54.996 55.803 -0.009 0.000 0.813 194 Q CB 2.275 31.007 28.738 -0.009 0.000 1.428 194 Q HN -0.136 nan 8.270 nan 0.000 0.402 195 D N 0.096 120.490 120.400 -0.011 0.000 2.110 195 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 195 D C 0.646 176.938 176.300 -0.014 0.000 0.975 195 D CA 0.730 54.723 54.000 -0.012 0.000 0.839 195 D CB 0.296 41.089 40.800 -0.012 0.000 0.996 195 D HN 0.239 nan 8.370 nan 0.000 0.464 196 L N 1.855 123.070 121.223 -0.013 0.000 2.573 196 L HA -0.089 4.251 4.340 -0.000 0.000 0.290 196 L C 0.198 177.060 176.870 -0.014 0.000 1.247 196 L CA 1.182 56.014 54.840 -0.014 0.000 0.876 196 L CB 0.222 42.272 42.059 -0.014 0.000 1.123 196 L HN 0.063 nan 8.230 nan 0.000 0.505 197 E N 6.017 126.209 120.200 -0.014 0.000 2.914 197 E HA 0.231 4.581 4.350 -0.000 0.000 0.246 197 E C -1.855 174.740 176.600 -0.009 0.000 1.146 197 E CA -1.496 54.896 56.400 -0.012 0.000 0.803 197 E CB 1.212 30.902 29.700 -0.017 0.000 1.409 197 E HN 0.384 nan 8.360 nan 0.000 0.392 198 P HA -0.211 nan 4.420 nan 0.000 0.218 198 P C 1.515 178.813 177.300 -0.003 0.000 1.146 198 P CA 1.355 64.448 63.100 -0.011 0.000 0.813 198 P CB 0.353 32.045 31.700 -0.014 0.000 0.778 199 S N -1.181 114.520 115.700 0.002 0.000 2.348 199 S HA -0.142 4.328 4.470 -0.000 0.000 0.221 199 S C 1.999 176.609 174.600 0.018 0.000 1.033 199 S CA 1.641 59.847 58.200 0.010 0.000 1.010 199 S CB -1.745 61.460 63.200 0.009 0.000 0.891 199 S HN -0.022 nan 8.310 nan 0.000 0.442 200 V N 2.679 122.600 119.914 0.011 0.000 2.307 200 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 200 V C 2.826 178.937 176.094 0.028 0.000 1.045 200 V CA 2.183 64.492 62.300 0.014 0.000 1.024 200 V CB -1.109 30.709 31.823 -0.008 0.000 0.651 200 V HN 0.545 nan 8.190 nan 0.000 0.449 201 E N 0.305 120.517 120.200 0.020 0.000 2.267 201 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 201 E C 2.108 178.742 176.600 0.057 0.000 0.998 201 E CA 1.751 58.169 56.400 0.029 0.000 0.830 201 E CB -0.120 29.580 29.700 0.000 0.000 0.751 201 E HN 0.709 nan 8.360 nan 0.000 0.491 202 E N -1.261 118.971 120.200 0.054 0.000 2.162 202 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 202 E C 1.913 178.582 176.600 0.114 0.000 0.953 202 E CA 0.539 56.991 56.400 0.088 0.000 0.849 202 E CB -0.103 29.626 29.700 0.049 0.000 0.810 202 E HN 0.304 nan 8.360 nan 0.000 0.470 203 A N 1.694 124.560 122.820 0.077 0.000 1.978 203 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 203 A C 2.160 179.792 177.584 0.080 0.000 1.170 203 A CA 1.265 53.344 52.037 0.071 0.000 0.636 203 A CB -0.449 18.587 19.000 0.059 0.000 0.810 203 A HN 0.113 nan 8.150 nan 0.000 0.448 204 R N -2.252 118.302 120.500 0.089 0.000 2.062 204 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 204 R C 2.094 178.461 176.300 0.112 0.000 1.136 204 R CA 1.673 57.826 56.100 0.088 0.000 0.948 204 R CB -0.548 29.802 30.300 0.084 0.000 0.845 204 R HN 0.607 nan 8.270 nan 0.000 0.430 205 Y N 2.214 122.521 120.300 0.010 0.000 2.102 205 Y HA -0.231 4.319 4.550 -0.000 0.000 0.280 205 Y C 1.006 176.912 175.900 0.010 0.000 1.178 205 Y CA 1.781 59.886 58.100 0.008 0.000 1.146 205 Y CB -0.244 38.219 38.460 0.007 0.000 0.968 205 Y HN 0.101 nan 8.280 nan 0.000 0.504 206 N N 0.017 118.748 118.700 0.052 0.000 2.652 206 N HA 0.008 4.748 4.740 -0.000 0.000 0.259 206 N C 0.752 176.243 175.510 -0.031 0.000 1.240 206 N CA 0.880 53.916 53.050 -0.023 0.000 0.951 206 N CB -0.052 38.464 38.487 0.047 0.000 1.281 206 N HN 0.469 nan 8.380 nan 0.000 0.507 207 S N -2.662 113.006 115.700 -0.054 0.000 2.648 207 S HA 0.062 4.531 4.470 -0.000 0.000 0.270 207 S C 1.233 175.799 174.600 -0.056 0.000 1.080 207 S CA -0.267 57.915 58.200 -0.031 0.000 1.159 207 S CB -0.232 62.970 63.200 0.005 0.000 1.091 207 S HN 0.269 nan 8.310 nan 0.000 0.605 208 C N 2.618 121.855 119.300 -0.106 0.000 2.613 208 C HA 0.485 4.945 4.460 -0.000 0.000 0.273 208 C C 1.281 176.191 174.990 -0.132 0.000 1.304 208 C CA -0.438 58.513 59.018 -0.111 0.000 1.702 208 C CB -1.652 26.004 27.740 -0.139 0.000 1.792 208 C HN 0.489 nan 8.230 nan 0.000 0.588 209 R N 0.000 120.421 120.500 -0.132 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.033 56.100 -0.111 0.000 0.921 209 R CB 0.000 30.220 30.300 -0.134 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535