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_O DATA FIRST_RESID 24 DATA SEQUENCE LCFGQCQYTA EEYQAIQKAL RQRLGPEYIS SRMAGGGQKV CYIEGHRVIN DATA SEQUENCE LANEMFGYNG WAHSITQQNV DFVDLNNGKF YVGVCAFVRV QLKDGSYHED DATA SEQUENCE VGYGVSEGLK SKALSLEKAR KEAVTDGLKR ALRSFGNALG NCILDKDYLR DATA SEQUENCE SLNKLPRQLP LEVDLTKAKR QDLEPSVEEA RYNSCR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.847 176.870 -0.038 0.000 1.165 24 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 24 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 25 C N -1.757 117.531 119.300 -0.020 0.000 2.705 25 C HA 0.464 4.924 4.460 -0.000 0.000 0.311 25 C C 1.196 176.187 174.990 0.003 0.000 1.576 25 C CA -0.917 58.108 59.018 0.012 0.000 2.161 25 C CB -0.340 27.421 27.740 0.035 0.000 2.032 25 C HN 0.378 nan 8.230 nan 0.000 0.616 26 F N 1.450 121.363 119.950 -0.061 0.000 2.608 26 F HA 0.427 4.954 4.527 -0.000 0.000 0.380 26 F C 1.487 177.256 175.800 -0.052 0.000 1.083 26 F CA 2.095 60.054 58.000 -0.068 0.000 1.266 26 F CB 0.083 39.041 39.000 -0.071 0.000 1.076 26 F HN 1.246 nan 8.300 nan 0.000 0.574 27 G N 3.978 112.377 108.800 -0.669 0.000 2.213 27 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.236 27 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.236 27 G C 0.659 175.436 174.900 -0.205 0.000 0.991 27 G CA 0.409 45.307 45.100 -0.335 0.000 0.629 27 G HN 0.631 nan 8.290 nan 0.000 0.517 28 Q N -0.664 119.018 119.800 -0.197 0.000 2.149 28 Q HA 0.359 4.699 4.340 -0.000 0.000 0.221 28 Q C 0.846 176.756 176.000 -0.150 0.000 0.807 28 Q CA -0.133 55.592 55.803 -0.131 0.000 1.000 28 Q CB 1.049 29.740 28.738 -0.078 0.000 1.157 28 Q HN 0.531 nan 8.270 nan 0.000 0.487 29 C N 1.229 120.392 119.300 -0.228 0.000 2.480 29 C HA 0.334 4.794 4.460 -0.000 0.000 0.358 29 C C 0.278 175.133 174.990 -0.226 0.000 1.309 29 C CA -0.212 58.664 59.018 -0.236 0.000 2.465 29 C CB 0.781 28.317 27.740 -0.339 0.000 2.379 29 C HN 0.399 nan 8.230 nan 0.000 0.642 30 Q N 0.018 119.705 119.800 -0.189 0.000 2.347 30 Q HA 0.392 4.732 4.340 -0.000 0.000 0.271 30 Q C -1.791 174.148 176.000 -0.102 0.000 1.064 30 Q CA -0.440 55.299 55.803 -0.107 0.000 0.800 30 Q CB 1.224 29.936 28.738 -0.044 0.000 1.304 30 Q HN 0.746 nan 8.270 nan 0.000 0.438 31 Y N 1.318 121.624 120.300 0.010 0.000 2.425 31 Y HA 0.059 4.609 4.550 -0.000 0.000 0.331 31 Y C 1.117 177.052 175.900 0.058 0.000 1.157 31 Y CA 0.423 58.556 58.100 0.055 0.000 1.372 31 Y CB 1.024 39.559 38.460 0.126 0.000 1.253 31 Y HN 0.542 nan 8.280 nan 0.000 0.536 32 T N -0.597 114.096 114.554 0.230 0.000 2.898 32 T HA 0.328 4.678 4.350 -0.000 0.000 0.301 32 T C 1.265 176.084 174.700 0.198 0.000 1.049 32 T CA -0.375 61.816 62.100 0.153 0.000 1.095 32 T CB 1.420 70.355 68.868 0.112 0.000 0.976 32 T HN 0.801 nan 8.240 nan 0.000 0.539 33 A N 0.812 123.721 122.820 0.148 0.000 1.948 33 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 33 A C 2.317 180.010 177.584 0.181 0.000 1.177 33 A CA 1.953 54.098 52.037 0.180 0.000 0.636 33 A CB -1.060 18.008 19.000 0.113 0.000 0.815 33 A HN 1.027 nan 8.150 nan 0.000 0.449 34 E N -0.742 119.530 120.200 0.120 0.000 2.051 34 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 34 E C 2.108 178.750 176.600 0.070 0.000 0.991 34 E CA 1.351 57.799 56.400 0.080 0.000 0.799 34 E CB -0.139 29.597 29.700 0.060 0.000 0.748 34 E HN 0.782 nan 8.360 nan 0.000 0.449 35 E N -0.564 119.707 120.200 0.119 0.000 2.106 35 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 35 E C 2.021 178.640 176.600 0.031 0.000 0.984 35 E CA 0.935 57.406 56.400 0.117 0.000 0.806 35 E CB -0.228 29.622 29.700 0.251 0.000 0.750 35 E HN 0.310 nan 8.360 nan 0.000 0.458 36 Y N 1.557 121.864 120.300 0.012 0.000 2.097 36 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 36 Y C 2.305 178.156 175.900 -0.082 0.000 1.152 36 Y CA 2.361 60.397 58.100 -0.106 0.000 1.136 36 Y CB -0.562 37.879 38.460 -0.032 0.000 0.975 36 Y HN 0.046 nan 8.280 nan 0.000 0.498 37 Q N 0.156 119.713 119.800 -0.405 0.000 2.084 37 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 37 Q C 2.361 178.164 176.000 -0.328 0.000 0.978 37 Q CA 1.632 57.181 55.803 -0.423 0.000 0.844 37 Q CB -0.384 28.302 28.738 -0.085 0.000 0.898 37 Q HN 0.640 nan 8.270 nan 0.000 0.426 38 A N 0.808 123.505 122.820 -0.205 0.000 1.877 38 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 38 A C 1.977 179.438 177.584 -0.205 0.000 1.186 38 A CA 1.420 53.364 52.037 -0.155 0.000 0.620 38 A CB -0.647 18.299 19.000 -0.090 0.000 0.822 38 A HN 0.461 nan 8.150 nan 0.000 0.443 39 I N -1.023 119.393 120.570 -0.256 0.000 2.315 39 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 39 I C 2.764 178.713 176.117 -0.280 0.000 1.117 39 I CA 0.974 62.114 61.300 -0.266 0.000 1.404 39 I CB -0.305 37.537 38.000 -0.264 0.000 1.071 39 I HN 0.317 nan 8.210 nan 0.000 0.419 40 Q N 1.315 120.868 119.800 -0.412 0.000 2.061 40 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 40 Q C 2.172 178.046 176.000 -0.210 0.000 0.984 40 Q CA 1.809 57.409 55.803 -0.338 0.000 0.846 40 Q CB -0.116 28.311 28.738 -0.518 0.000 0.902 40 Q HN 0.491 nan 8.270 nan 0.000 0.421 41 K N -0.314 119.959 120.400 -0.211 0.000 2.001 41 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 41 K C 2.078 178.601 176.600 -0.129 0.000 1.048 41 K CA 1.142 57.344 56.287 -0.141 0.000 0.932 41 K CB -0.235 32.192 32.500 -0.122 0.000 0.715 41 K HN 0.155 nan 8.250 nan 0.000 0.437 42 A N 1.456 124.187 122.820 -0.148 0.000 1.940 42 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 42 A C 2.088 179.580 177.584 -0.153 0.000 1.176 42 A CA 1.374 53.324 52.037 -0.146 0.000 0.631 42 A CB -0.750 18.148 19.000 -0.169 0.000 0.814 42 A HN 0.197 nan 8.150 nan 0.000 0.446 43 L N -1.107 120.023 121.223 -0.155 0.000 2.265 43 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 43 L C 2.734 179.539 176.870 -0.108 0.000 1.117 43 L CA 1.019 55.782 54.840 -0.128 0.000 0.782 43 L CB -0.406 41.609 42.059 -0.074 0.000 0.914 43 L HN 0.383 nan 8.230 nan 0.000 0.441 44 R N -0.114 120.326 120.500 -0.099 0.000 2.148 44 R HA -0.063 4.277 4.340 -0.000 0.000 0.227 44 R C 0.569 176.812 176.300 -0.094 0.000 1.103 44 R CA 0.325 56.373 56.100 -0.086 0.000 0.983 44 R CB -0.211 30.047 30.300 -0.070 0.000 0.874 44 R HN 0.497 nan 8.270 nan 0.000 0.451 45 Q N 1.597 121.337 119.800 -0.100 0.000 2.304 45 Q HA -0.006 4.334 4.340 -0.000 0.000 0.301 45 Q C -0.176 175.751 176.000 -0.123 0.000 1.063 45 Q CA 0.483 56.230 55.803 -0.094 0.000 0.947 45 Q CB 0.492 29.174 28.738 -0.093 0.000 1.201 45 Q HN 0.073 nan 8.270 nan 0.000 0.389 46 R N 2.011 122.456 120.500 -0.092 0.000 2.528 46 R HA 0.416 4.756 4.340 -0.000 0.000 0.271 46 R C -0.057 176.204 176.300 -0.065 0.000 1.056 46 R CA -0.518 55.501 56.100 -0.134 0.000 1.117 46 R CB 0.410 30.697 30.300 -0.021 0.000 1.085 46 R HN 0.540 nan 8.270 nan 0.000 0.530 47 L N -0.249 120.929 121.223 -0.075 0.000 2.343 47 L HA 0.525 4.865 4.340 -0.000 0.000 0.275 47 L C 0.963 177.972 176.870 0.233 0.000 1.056 47 L CA -0.973 53.860 54.840 -0.011 0.000 0.804 47 L CB 0.731 42.603 42.059 -0.311 0.000 1.203 47 L HN 0.596 nan 8.230 nan 0.000 0.440 48 G N 1.209 110.172 108.800 0.271 0.000 2.712 48 G HA2 0.235 4.195 3.960 -0.000 0.000 0.258 48 G HA3 0.235 4.195 3.960 -0.000 0.000 0.258 48 G C -1.803 173.214 174.900 0.196 0.000 1.241 48 G CA -0.846 44.382 45.100 0.214 0.000 0.923 48 G HN 0.583 nan 8.290 nan 0.000 0.548 49 P HA -0.066 nan 4.420 nan 0.000 0.220 49 P C 1.644 178.938 177.300 -0.010 0.000 1.148 49 P CA 1.140 64.250 63.100 0.017 0.000 0.803 49 P CB 0.171 31.858 31.700 -0.021 0.000 0.782 50 E N -1.332 118.839 120.200 -0.049 0.000 2.463 50 E HA -0.185 4.165 4.350 -0.000 0.000 0.201 50 E C 1.013 177.433 176.600 -0.300 0.000 1.045 50 E CA 1.244 57.534 56.400 -0.183 0.000 0.872 50 E CB -1.010 28.538 29.700 -0.254 0.000 0.797 50 E HN 0.428 nan 8.360 nan 0.000 0.538 51 Y N 0.526 120.803 120.300 -0.039 0.000 2.524 51 Y HA 0.163 4.713 4.550 -0.000 0.000 0.270 51 Y C 1.124 176.967 175.900 -0.096 0.000 1.094 51 Y CA -0.363 57.700 58.100 -0.061 0.000 1.276 51 Y CB 0.588 39.023 38.460 -0.041 0.000 1.130 51 Y HN -0.085 nan 8.280 nan 0.000 0.536 52 I N 1.331 121.939 120.570 0.063 0.000 2.395 52 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 52 I C 0.416 176.438 176.117 -0.157 0.000 1.023 52 I CA -0.433 60.842 61.300 -0.041 0.000 1.350 52 I CB 0.399 38.407 38.000 0.013 0.000 1.409 52 I HN 0.000 nan 8.210 nan 0.000 0.507 53 S N 4.219 119.710 115.700 -0.349 0.000 2.709 53 S HA 0.920 5.390 4.470 -0.000 0.000 0.302 53 S C -0.308 174.022 174.600 -0.450 0.000 1.127 53 S CA -0.686 57.272 58.200 -0.403 0.000 0.905 53 S CB 2.257 65.173 63.200 -0.473 0.000 1.151 53 S HN 0.709 nan 8.310 nan 0.000 0.510 54 S N -0.384 115.210 115.700 -0.176 0.000 2.607 54 S HA 0.881 5.351 4.470 -0.000 0.000 0.273 54 S C -0.970 173.774 174.600 0.240 0.000 1.148 54 S CA -1.216 57.029 58.200 0.075 0.000 0.833 54 S CB 1.702 64.928 63.200 0.042 0.000 1.130 54 S HN 1.234 nan 8.310 nan 0.000 0.470 55 R N -0.232 120.427 120.500 0.265 0.000 2.817 55 R HA 0.682 5.022 4.340 -0.000 0.000 0.268 55 R C -1.290 175.075 176.300 0.108 0.000 1.027 55 R CA -1.110 55.098 56.100 0.181 0.000 0.928 55 R CB 0.857 31.256 30.300 0.165 0.000 1.228 55 R HN 0.486 nan 8.270 nan 0.000 0.469 56 M N 1.919 121.563 119.600 0.073 0.000 2.084 56 M HA 0.383 4.863 4.480 -0.000 0.000 0.351 56 M C -0.112 176.214 176.300 0.044 0.000 1.240 56 M CA -0.631 54.700 55.300 0.053 0.000 1.083 56 M CB 1.031 33.657 32.600 0.043 0.000 1.593 56 M HN 0.889 nan 8.290 nan 0.000 0.463 57 A N 3.002 125.847 122.820 0.042 0.000 2.313 57 A HA 0.571 4.891 4.320 -0.000 0.000 0.261 57 A C 1.361 178.964 177.584 0.032 0.000 1.090 57 A CA 0.149 52.207 52.037 0.035 0.000 0.807 57 A CB -0.107 18.913 19.000 0.034 0.000 1.055 57 A HN 0.988 nan 8.150 nan 0.000 0.492 58 G N 0.427 109.246 108.800 0.032 0.000 2.442 58 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.219 58 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.219 58 G C 1.160 176.076 174.900 0.026 0.000 1.141 58 G CA 1.115 46.234 45.100 0.032 0.000 0.763 58 G HN 1.334 nan 8.290 nan 0.000 0.554 59 G N 0.046 108.860 108.800 0.023 0.000 3.186 59 G HA2 0.380 4.339 3.960 -0.000 0.000 0.214 59 G HA3 0.380 4.339 3.960 -0.000 0.000 0.214 59 G C 1.194 176.105 174.900 0.019 0.000 1.222 59 G CA 0.440 45.552 45.100 0.019 0.000 0.921 59 G HN 1.320 nan 8.290 nan 0.000 0.504 60 G N -0.118 108.696 108.800 0.022 0.000 2.305 60 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.287 60 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.287 60 G C 0.130 175.043 174.900 0.022 0.000 1.036 60 G CA 0.584 45.697 45.100 0.022 0.000 0.887 60 G HN 1.060 nan 8.290 nan 0.000 0.505 61 Q N -1.179 118.637 119.800 0.026 0.000 2.356 61 Q HA 0.665 5.005 4.340 -0.000 0.000 0.270 61 Q C -0.110 175.912 176.000 0.036 0.000 1.058 61 Q CA -1.250 54.569 55.803 0.027 0.000 0.802 61 Q CB 2.088 30.840 28.738 0.024 0.000 1.303 61 Q HN 0.176 nan 8.270 nan 0.000 0.444 62 K N 1.552 121.974 120.400 0.036 0.000 2.448 62 K HA 0.212 4.532 4.320 -0.000 0.000 0.278 62 K C -1.159 175.478 176.600 0.062 0.000 1.009 62 K CA -0.041 56.275 56.287 0.048 0.000 0.995 62 K CB 0.624 33.144 32.500 0.035 0.000 0.917 62 K HN 0.536 nan 8.250 nan 0.000 0.481 63 V N 5.059 125.029 119.914 0.093 0.000 2.525 63 V HA 0.192 4.312 4.120 -0.000 0.000 0.299 63 V C -0.401 175.808 176.094 0.192 0.000 1.034 63 V CA -1.004 61.369 62.300 0.121 0.000 0.863 63 V CB 1.450 33.339 31.823 0.111 0.000 0.999 63 V HN 0.913 nan 8.190 nan 0.000 0.423 64 C N 5.309 124.703 119.300 0.156 0.000 2.398 64 C HA 0.897 5.357 4.460 -0.000 0.000 0.364 64 C C -0.237 174.895 174.990 0.238 0.000 1.219 64 C CA -0.545 58.554 59.018 0.136 0.000 2.312 64 C CB 0.127 27.910 27.740 0.071 0.000 2.428 64 C HN 0.958 nan 8.230 nan 0.000 0.564 65 Y N -0.773 119.555 120.300 0.047 0.000 2.741 65 Y HA 0.765 5.315 4.550 -0.000 0.000 0.339 65 Y C -1.489 174.435 175.900 0.039 0.000 1.226 65 Y CA -1.511 56.612 58.100 0.038 0.000 1.072 65 Y CB 0.365 38.843 38.460 0.029 0.000 1.331 65 Y HN 0.494 nan 8.280 nan 0.000 0.453 66 I N 2.031 122.662 120.570 0.101 0.000 2.441 66 I HA 0.351 4.520 4.170 -0.000 0.000 0.295 66 I C -0.570 175.628 176.117 0.136 0.000 0.994 66 I CA -0.933 60.371 61.300 0.007 0.000 1.144 66 I CB 1.900 39.914 38.000 0.023 0.000 1.314 66 I HN 0.604 nan 8.210 nan 0.000 0.445 67 E N 3.329 123.538 120.200 0.015 0.000 2.338 67 E HA 0.116 4.466 4.350 -0.000 0.000 0.272 67 E C 1.076 177.647 176.600 -0.048 0.000 1.029 67 E CA -0.020 56.417 56.400 0.062 0.000 0.872 67 E CB 1.270 30.958 29.700 -0.020 0.000 1.015 67 E HN 0.864 nan 8.360 nan 0.000 0.417 68 G N 3.203 112.039 108.800 0.060 0.000 2.547 68 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.221 68 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.221 68 G C 1.276 176.203 174.900 0.045 0.000 1.140 68 G CA 1.442 46.576 45.100 0.057 0.000 0.760 68 G HN 0.836 nan 8.290 nan 0.000 0.583 69 H N 0.141 119.265 119.070 0.091 0.000 2.456 69 H HA 0.102 4.658 4.556 -0.000 0.000 0.296 69 H C 2.341 177.723 175.328 0.090 0.000 1.079 69 H CA 1.061 57.162 56.048 0.088 0.000 1.322 69 H CB -0.274 29.533 29.762 0.075 0.000 1.388 69 H HN 0.294 nan 8.280 nan 0.000 0.538 70 R N 0.716 120.967 120.500 -0.416 0.000 2.090 70 R HA -0.009 4.331 4.340 -0.000 0.000 0.228 70 R C 2.632 178.928 176.300 -0.007 0.000 1.110 70 R CA 1.065 57.077 56.100 -0.145 0.000 0.973 70 R CB -0.240 29.990 30.300 -0.116 0.000 0.869 70 R HN 0.218 nan 8.270 nan 0.000 0.440 71 V N 1.724 121.612 119.914 -0.044 0.000 2.343 71 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 71 V C 2.386 178.434 176.094 -0.078 0.000 1.051 71 V CA 1.604 63.865 62.300 -0.063 0.000 1.036 71 V CB -0.413 31.376 31.823 -0.056 0.000 0.654 71 V HN 0.224 nan 8.190 nan 0.000 0.451 72 I N 0.499 121.076 120.570 0.011 0.000 2.208 72 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 72 I C 2.357 178.541 176.117 0.112 0.000 1.097 72 I CA 1.513 62.874 61.300 0.101 0.000 1.363 72 I CB -0.451 37.690 38.000 0.234 0.000 1.051 72 I HN 0.368 nan 8.210 nan 0.000 0.413 73 N N 0.653 119.419 118.700 0.109 0.000 2.270 73 N HA -0.079 4.661 4.740 -0.000 0.000 0.181 73 N C 1.954 177.489 175.510 0.042 0.000 1.016 73 N CA 1.063 54.181 53.050 0.114 0.000 0.870 73 N CB -0.275 38.291 38.487 0.131 0.000 0.979 73 N HN 0.315 nan 8.380 nan 0.000 0.431 74 L N 0.755 121.967 121.223 -0.017 0.000 2.046 74 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 74 L C 2.391 179.133 176.870 -0.213 0.000 1.077 74 L CA 1.239 56.012 54.840 -0.111 0.000 0.747 74 L CB -0.434 41.519 42.059 -0.176 0.000 0.896 74 L HN 0.114 nan 8.230 nan 0.000 0.432 75 A N 0.033 122.683 122.820 -0.283 0.000 1.877 75 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 75 A C 2.051 179.509 177.584 -0.210 0.000 1.186 75 A CA 1.914 53.653 52.037 -0.496 0.000 0.620 75 A CB -0.608 17.670 19.000 -1.203 0.000 0.822 75 A HN 0.443 nan 8.150 nan 0.000 0.443 76 N N -0.017 118.753 118.700 0.117 0.000 2.166 76 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 76 N C 1.520 177.146 175.510 0.194 0.000 1.019 76 N CA 1.368 54.648 53.050 0.383 0.000 0.856 76 N CB -0.281 38.450 38.487 0.408 0.000 0.993 76 N HN 0.472 nan 8.380 nan 0.000 0.426 77 E N 0.279 120.514 120.200 0.057 0.000 2.158 77 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 77 E C 1.828 178.368 176.600 -0.099 0.000 0.982 77 E CA 0.374 56.779 56.400 0.008 0.000 0.823 77 E CB -0.159 29.540 29.700 -0.002 0.000 0.766 77 E HN 0.263 nan 8.360 nan 0.000 0.468 78 M N -0.510 118.923 119.600 -0.279 0.000 2.123 78 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 78 M C 1.129 177.091 176.300 -0.563 0.000 1.069 78 M CA 1.472 56.434 55.300 -0.564 0.000 1.133 78 M CB -0.060 31.941 32.600 -0.998 0.000 1.356 78 M HN -0.013 nan 8.290 nan 0.000 0.415 79 F N -0.311 119.649 119.950 0.016 0.000 2.720 79 F HA 0.578 5.105 4.527 -0.000 0.000 0.301 79 F C 1.168 177.076 175.800 0.180 0.000 1.103 79 F CA 0.108 58.178 58.000 0.117 0.000 1.291 79 F CB -0.384 38.714 39.000 0.164 0.000 1.086 79 F HN 0.214 nan 8.300 nan 0.000 0.592 80 G N 0.305 109.296 108.800 0.318 0.000 2.712 80 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.686 80 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.686 80 G C 0.167 175.243 174.900 0.293 0.000 1.181 80 G CA -0.408 44.835 45.100 0.238 0.000 0.762 80 G HN 0.353 nan 8.290 nan 0.000 0.641 81 Y N -0.299 120.146 120.300 0.242 0.000 2.315 81 Y HA -0.089 4.461 4.550 -0.000 0.000 0.288 81 Y C 1.833 177.780 175.900 0.080 0.000 1.154 81 Y CA 1.874 60.085 58.100 0.185 0.000 1.229 81 Y CB -0.293 38.231 38.460 0.107 0.000 0.980 81 Y HN 0.693 nan 8.280 nan 0.000 0.540 82 N N -0.453 117.852 118.700 -0.659 0.000 2.273 82 N HA 0.260 5.000 4.740 -0.000 0.000 0.231 82 N C 1.327 176.851 175.510 0.023 0.000 1.134 82 N CA 0.225 53.034 53.050 -0.402 0.000 0.856 82 N CB 0.289 38.406 38.487 -0.617 0.000 1.068 82 N HN 0.341 nan 8.380 nan 0.000 0.510 83 G N 0.164 109.073 108.800 0.181 0.000 3.020 83 G HA2 0.090 4.050 3.960 -0.000 0.000 0.217 83 G HA3 0.090 4.050 3.960 -0.000 0.000 0.217 83 G C -0.246 174.940 174.900 0.476 0.000 1.144 83 G CA -0.377 44.925 45.100 0.338 0.000 0.760 83 G HN 0.500 nan 8.290 nan 0.000 0.548 84 W N -1.464 119.999 121.300 0.270 0.000 3.075 84 W HA 0.792 5.452 4.660 -0.000 0.000 0.334 84 W C -1.216 175.389 176.519 0.143 0.000 1.243 84 W CA -1.528 55.920 57.345 0.172 0.000 1.170 84 W CB 1.003 30.448 29.460 -0.025 0.000 1.452 84 W HN 0.232 nan 8.180 nan 0.000 0.572 85 A N 2.037 124.934 122.820 0.127 0.000 2.602 85 A HA 0.835 5.155 4.320 -0.000 0.000 0.290 85 A C -1.490 176.205 177.584 0.185 0.000 1.114 85 A CA -0.640 51.241 52.037 -0.260 0.000 0.683 85 A CB 2.015 20.680 19.000 -0.558 0.000 1.281 85 A HN 1.337 nan 8.150 nan 0.000 0.416 86 H N -0.754 118.280 119.070 -0.060 0.000 3.046 86 H HA 0.822 5.378 4.556 -0.000 0.000 0.361 86 H C -1.208 174.138 175.328 0.031 0.000 1.235 86 H CA -0.054 56.058 56.048 0.106 0.000 1.146 86 H CB 1.326 31.243 29.762 0.258 0.000 1.859 86 H HN 1.224 nan 8.280 nan 0.000 0.548 87 S N 1.842 117.559 115.700 0.029 0.000 2.627 87 S HA 0.631 5.101 4.470 -0.000 0.000 0.283 87 S C -0.629 174.021 174.600 0.083 0.000 1.127 87 S CA -1.001 57.172 58.200 -0.045 0.000 0.863 87 S CB 1.732 64.911 63.200 -0.036 0.000 1.121 87 S HN 0.544 nan 8.310 nan 0.000 0.479 88 I N 2.576 123.181 120.570 0.058 0.000 2.306 88 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 88 I C 1.531 177.705 176.117 0.095 0.000 1.036 88 I CA -0.486 60.877 61.300 0.105 0.000 1.221 88 I CB 1.515 39.562 38.000 0.079 0.000 1.385 88 I HN 1.020 nan 8.210 nan 0.000 0.472 89 T N 2.009 116.644 114.554 0.135 0.000 2.951 89 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 89 T C 0.645 175.401 174.700 0.092 0.000 1.073 89 T CA 0.714 62.870 62.100 0.093 0.000 1.134 89 T CB 0.138 69.058 68.868 0.087 0.000 0.884 89 T HN 0.631 nan 8.240 nan 0.000 0.479 90 Q N -0.406 119.498 119.800 0.173 0.000 2.617 90 Q HA 0.290 4.630 4.340 -0.000 0.000 0.270 90 Q C -2.367 173.777 176.000 0.240 0.000 0.967 90 Q CA -0.657 55.245 55.803 0.166 0.000 0.887 90 Q CB 1.742 30.545 28.738 0.109 0.000 1.516 90 Q HN 0.395 nan 8.270 nan 0.000 0.395 91 Q N 2.737 122.625 119.800 0.145 0.000 2.304 91 Q HA 0.472 4.812 4.340 -0.000 0.000 0.270 91 Q C -1.814 174.234 176.000 0.081 0.000 1.035 91 Q CA -0.508 55.355 55.803 0.100 0.000 0.781 91 Q CB 1.673 30.429 28.738 0.030 0.000 1.261 91 Q HN 0.611 nan 8.270 nan 0.000 0.444 92 N N 3.186 121.936 118.700 0.084 0.000 2.296 92 N HA 0.306 5.046 4.740 -0.000 0.000 0.294 92 N C -1.454 174.055 175.510 -0.002 0.000 1.033 92 N CA -0.290 52.800 53.050 0.066 0.000 0.839 92 N CB 2.074 40.645 38.487 0.140 0.000 1.395 92 N HN 0.387 nan 8.380 nan 0.000 0.479 93 V N 3.966 123.867 119.914 -0.021 0.000 2.389 93 V HA 0.071 4.191 4.120 -0.000 0.000 0.264 93 V C 0.896 176.980 176.094 -0.016 0.000 1.049 93 V CA -0.256 61.998 62.300 -0.076 0.000 0.932 93 V CB 0.979 32.755 31.823 -0.079 0.000 1.011 93 V HN 0.659 nan 8.190 nan 0.000 0.475 94 D N 4.254 124.645 120.400 -0.015 0.000 2.144 94 D HA 0.009 4.649 4.640 -0.000 0.000 0.200 94 D C 0.199 176.677 176.300 0.296 0.000 0.978 94 D CA 1.751 55.858 54.000 0.179 0.000 0.833 94 D CB 0.155 41.177 40.800 0.370 0.000 0.961 94 D HN 0.610 nan 8.370 nan 0.000 0.470 95 F N -3.150 116.849 119.950 0.082 0.000 2.746 95 F HA 0.452 4.979 4.527 -0.000 0.000 0.311 95 F C -1.768 174.086 175.800 0.090 0.000 1.135 95 F CA -1.326 56.726 58.000 0.087 0.000 0.954 95 F CB 1.092 40.155 39.000 0.105 0.000 1.276 95 F HN -0.378 nan 8.300 nan 0.000 0.440 96 V N 2.611 122.676 119.914 0.251 0.000 2.385 96 V HA 0.383 4.503 4.120 -0.000 0.000 0.277 96 V C -1.331 174.993 176.094 0.384 0.000 1.012 96 V CA -0.396 62.028 62.300 0.206 0.000 0.832 96 V CB 1.122 32.989 31.823 0.073 0.000 1.028 96 V HN 0.742 nan 8.190 nan 0.000 0.436 97 D N 3.431 124.153 120.400 0.537 0.000 2.163 97 D HA 0.543 5.183 4.640 -0.000 0.000 0.248 97 D C -0.500 176.074 176.300 0.455 0.000 1.035 97 D CA -0.307 53.960 54.000 0.445 0.000 0.872 97 D CB 2.806 43.835 40.800 0.383 0.000 1.183 97 D HN 0.388 nan 8.370 nan 0.000 0.445 98 L N 2.107 123.481 121.223 0.252 0.000 2.295 98 L HA 0.369 4.709 4.340 -0.000 0.000 0.281 98 L C -0.069 176.820 176.870 0.031 0.000 1.018 98 L CA 0.026 54.854 54.840 -0.020 0.000 0.841 98 L CB 0.433 42.413 42.059 -0.132 0.000 1.218 98 L HN 0.282 nan 8.230 nan 0.000 0.424 99 N N 3.275 122.036 118.700 0.102 0.000 2.184 99 N HA 0.225 4.965 4.740 -0.000 0.000 0.206 99 N C -0.337 175.178 175.510 0.009 0.000 1.151 99 N CA -0.026 53.039 53.050 0.024 0.000 0.878 99 N CB 0.370 38.793 38.487 -0.106 0.000 1.014 99 N HN 0.722 nan 8.380 nan 0.000 0.512 100 N N -1.270 117.431 118.700 0.000 0.000 2.451 100 N HA 0.024 4.764 4.740 -0.000 0.000 0.233 100 N C 0.533 176.000 175.510 -0.071 0.000 1.718 100 N CA -0.168 52.874 53.050 -0.014 0.000 1.506 100 N CB 0.008 38.512 38.487 0.028 0.000 1.111 100 N HN -0.032 nan 8.380 nan 0.000 1.023 101 G N 0.303 109.055 108.800 -0.080 0.000 3.596 101 G HA2 0.314 4.274 3.960 -0.000 0.000 0.274 101 G HA3 0.314 4.274 3.960 -0.000 0.000 0.274 101 G C -0.205 174.557 174.900 -0.229 0.000 1.007 101 G CA -0.042 44.975 45.100 -0.139 0.000 0.825 101 G HN 0.100 nan 8.290 nan 0.000 0.508 102 K N 0.149 120.427 120.400 -0.203 0.000 2.208 102 K HA 0.616 4.936 4.320 -0.000 0.000 0.247 102 K C -1.395 174.981 176.600 -0.374 0.000 0.953 102 K CA -0.742 55.400 56.287 -0.241 0.000 0.837 102 K CB 2.070 34.508 32.500 -0.104 0.000 1.131 102 K HN 0.018 nan 8.250 nan 0.000 0.431 103 F N 1.420 121.243 119.950 -0.211 0.000 2.421 103 F HA 0.345 4.872 4.527 -0.000 0.000 0.337 103 F C -0.426 175.056 175.800 -0.531 0.000 1.105 103 F CA -0.610 57.281 58.000 -0.182 0.000 1.049 103 F CB 0.881 39.828 39.000 -0.087 0.000 1.139 103 F HN 0.329 nan 8.300 nan 0.000 0.479 104 Y N 2.014 122.510 120.300 0.327 0.000 2.328 104 Y HA 0.631 5.180 4.550 -0.000 0.000 0.333 104 Y C -0.636 175.439 175.900 0.291 0.000 0.958 104 Y CA -1.122 57.167 58.100 0.314 0.000 1.167 104 Y CB 1.628 40.296 38.460 0.346 0.000 1.151 104 Y HN 0.199 nan 8.280 nan 0.000 0.470 105 V N 2.418 122.379 119.914 0.079 0.000 2.638 105 V HA 0.835 4.955 4.120 -0.000 0.000 0.306 105 V C -0.027 175.742 176.094 -0.541 0.000 1.052 105 V CA -0.915 61.176 62.300 -0.349 0.000 0.885 105 V CB 2.061 33.748 31.823 -0.228 0.000 0.999 105 V HN 0.894 nan 8.190 nan 0.000 0.424 106 G N 2.757 110.866 108.800 -1.151 0.000 2.544 106 G HA2 0.678 4.638 3.960 -0.000 0.000 0.313 106 G HA3 0.678 4.638 3.960 -0.000 0.000 0.313 106 G C -1.446 173.077 174.900 -0.629 0.000 1.316 106 G CA -0.516 44.206 45.100 -0.630 0.000 0.944 106 G HN 0.559 nan 8.290 nan 0.000 0.489 107 V N 1.369 120.780 119.914 -0.839 0.000 2.789 107 V HA 0.589 4.709 4.120 -0.000 0.000 0.311 107 V C 0.073 175.622 176.094 -0.909 0.000 1.073 107 V CA -0.849 61.057 62.300 -0.656 0.000 0.921 107 V CB 1.820 33.402 31.823 -0.402 0.000 1.009 107 V HN 1.178 nan 8.190 nan 0.000 0.426 108 C N 2.531 121.558 119.300 -0.456 0.000 2.561 108 C HA 1.028 5.488 4.460 -0.000 0.000 0.319 108 C C 0.036 174.901 174.990 -0.209 0.000 1.198 108 C CA -0.595 58.243 59.018 -0.301 0.000 1.665 108 C CB 0.623 28.351 27.740 -0.020 0.000 2.258 108 C HN 1.290 nan 8.230 nan 0.000 0.493 109 A N 1.934 124.586 122.820 -0.280 0.000 2.414 109 A HA 0.867 5.187 4.320 -0.000 0.000 0.306 109 A C -1.339 176.019 177.584 -0.376 0.000 1.054 109 A CA -0.386 51.546 52.037 -0.176 0.000 0.724 109 A CB 0.811 19.765 19.000 -0.076 0.000 1.267 109 A HN 0.814 nan 8.150 nan 0.000 0.418 110 F N 1.596 121.581 119.950 0.057 0.000 2.388 110 F HA 0.525 5.052 4.527 -0.000 0.000 0.358 110 F C 0.014 175.866 175.800 0.087 0.000 1.122 110 F CA -0.516 57.527 58.000 0.072 0.000 1.056 110 F CB 2.067 41.104 39.000 0.062 0.000 1.155 110 F HN 0.255 nan 8.300 nan 0.000 0.461 111 V N 4.376 124.408 119.914 0.198 0.000 2.448 111 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 111 V C -0.210 176.025 176.094 0.236 0.000 1.025 111 V CA -0.966 61.462 62.300 0.213 0.000 0.859 111 V CB 1.845 33.782 31.823 0.189 0.000 0.988 111 V HN 0.637 nan 8.190 nan 0.000 0.431 112 R N 2.930 123.574 120.500 0.241 0.000 2.295 112 R HA 0.686 5.026 4.340 -0.000 0.000 0.324 112 R C -1.103 175.383 176.300 0.310 0.000 0.968 112 R CA -0.316 55.931 56.100 0.245 0.000 0.837 112 R CB 1.786 32.184 30.300 0.163 0.000 1.133 112 R HN 0.595 nan 8.270 nan 0.000 0.450 113 V N 4.164 124.301 119.914 0.372 0.000 2.547 113 V HA 0.447 4.566 4.120 -0.000 0.000 0.299 113 V C -1.007 175.373 176.094 0.478 0.000 1.040 113 V CA -0.346 62.237 62.300 0.471 0.000 0.913 113 V CB 1.797 33.942 31.823 0.538 0.000 0.992 113 V HN 0.872 nan 8.190 nan 0.000 0.449 114 Q N 3.986 124.065 119.800 0.465 0.000 2.397 114 Q HA 0.541 4.881 4.340 -0.000 0.000 0.275 114 Q C -2.011 174.239 176.000 0.416 0.000 1.090 114 Q CA -0.853 55.214 55.803 0.440 0.000 0.809 114 Q CB 2.210 31.195 28.738 0.411 0.000 1.362 114 Q HN 0.716 nan 8.270 nan 0.000 0.431 115 L N 2.475 123.813 121.223 0.192 0.000 2.400 115 L HA 0.317 4.657 4.340 -0.000 0.000 0.264 115 L C 1.209 177.847 176.870 -0.387 0.000 1.061 115 L CA 0.132 54.956 54.840 -0.026 0.000 0.799 115 L CB 1.031 43.038 42.059 -0.086 0.000 1.240 115 L HN 0.769 nan 8.230 nan 0.000 0.461 116 K N -0.997 119.044 120.400 -0.599 0.000 2.442 116 K HA -0.149 4.171 4.320 -0.000 0.000 0.198 116 K C 0.664 176.836 176.600 -0.714 0.000 1.044 116 K CA 1.227 56.835 56.287 -1.132 0.000 0.948 116 K CB -0.006 32.123 32.500 -0.619 0.000 0.762 116 K HN 0.470 nan 8.250 nan 0.000 0.472 117 D N 0.474 120.612 120.400 -0.437 0.000 2.149 117 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 117 D C 1.399 177.618 176.300 -0.135 0.000 0.972 117 D CA 2.065 55.937 54.000 -0.214 0.000 0.835 117 D CB 0.124 40.970 40.800 0.076 0.000 0.966 117 D HN 0.478 nan 8.370 nan 0.000 0.476 118 G N -0.705 108.024 108.800 -0.118 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 0.397 175.394 174.900 0.162 0.000 0.994 118 G CA 0.505 45.609 45.100 0.006 0.000 0.637 118 G HN 0.623 nan 8.290 nan 0.000 0.505 119 S N 0.288 116.050 115.700 0.104 0.000 2.584 119 S HA 0.673 5.143 4.470 -0.000 0.000 0.270 119 S C -0.151 174.513 174.600 0.106 0.000 1.346 119 S CA 0.678 58.898 58.200 0.034 0.000 1.018 119 S CB 1.082 64.305 63.200 0.039 0.000 0.899 119 S HN 1.899 nan 8.310 nan 0.000 0.542 120 Y N -2.453 117.780 120.300 -0.112 0.000 2.677 120 Y HA 0.734 5.284 4.550 -0.000 0.000 0.334 120 Y C -1.228 174.389 175.900 -0.471 0.000 1.196 120 Y CA -1.393 56.647 58.100 -0.099 0.000 1.059 120 Y CB 0.732 39.199 38.460 0.011 0.000 1.315 120 Y HN 0.843 nan 8.280 nan 0.000 0.455 121 H N -0.068 119.089 119.070 0.144 0.000 2.974 121 H HA 0.518 5.074 4.556 -0.000 0.000 0.366 121 H C -1.667 173.757 175.328 0.159 0.000 1.155 121 H CA -0.949 55.105 56.048 0.010 0.000 1.186 121 H CB 2.555 32.145 29.762 -0.286 0.000 1.799 121 H HN 0.783 nan 8.280 nan 0.000 0.541 122 E N 2.382 122.753 120.200 0.285 0.000 2.266 122 E HA 0.341 4.691 4.350 -0.000 0.000 0.268 122 E C -1.482 175.236 176.600 0.196 0.000 0.879 122 E CA -0.702 55.846 56.400 0.245 0.000 0.762 122 E CB 2.135 31.984 29.700 0.248 0.000 1.199 122 E HN 0.549 nan 8.360 nan 0.000 0.422 123 D N 1.531 122.035 120.400 0.173 0.000 2.664 123 D HA 0.366 5.006 4.640 -0.000 0.000 0.292 123 D C -1.166 175.165 176.300 0.053 0.000 1.214 123 D CA -0.400 53.670 54.000 0.117 0.000 0.932 123 D CB 2.241 43.077 40.800 0.059 0.000 1.420 123 D HN 0.259 nan 8.370 nan 0.000 0.471 124 V N -0.632 119.249 119.914 -0.054 0.000 2.713 124 V HA 0.941 5.061 4.120 -0.000 0.000 0.307 124 V C 0.714 176.713 176.094 -0.159 0.000 1.052 124 V CA -0.661 61.454 62.300 -0.309 0.000 0.967 124 V CB 1.348 32.965 31.823 -0.345 0.000 1.019 124 V HN 0.585 nan 8.190 nan 0.000 0.459 125 G N 0.684 109.373 108.800 -0.186 0.000 2.533 125 G HA2 0.636 4.596 3.960 -0.000 0.000 0.304 125 G HA3 0.636 4.596 3.960 -0.000 0.000 0.304 125 G C -2.222 172.668 174.900 -0.017 0.000 1.263 125 G CA -0.603 44.459 45.100 -0.064 0.000 0.964 125 G HN 0.605 nan 8.290 nan 0.000 0.479 126 Y N -0.313 119.928 120.300 -0.098 0.000 2.499 126 Y HA 0.664 5.214 4.550 -0.000 0.000 0.347 126 Y C 0.342 176.202 175.900 -0.067 0.000 0.987 126 Y CA -0.533 57.518 58.100 -0.083 0.000 1.044 126 Y CB 2.647 41.075 38.460 -0.053 0.000 1.245 126 Y HN 0.768 nan 8.280 nan 0.000 0.461 127 G N 2.714 111.259 108.800 -0.424 0.000 2.590 127 G HA2 0.597 4.557 3.960 -0.000 0.000 0.310 127 G HA3 0.597 4.557 3.960 -0.000 0.000 0.310 127 G C -2.129 172.648 174.900 -0.205 0.000 1.347 127 G CA -0.634 44.324 45.100 -0.237 0.000 0.963 127 G HN 0.528 nan 8.290 nan 0.000 0.494 128 V N 0.694 120.582 119.914 -0.043 0.000 2.735 128 V HA 0.798 4.918 4.120 -0.000 0.000 0.310 128 V C -0.176 175.908 176.094 -0.016 0.000 1.061 128 V CA -0.895 61.413 62.300 0.013 0.000 0.913 128 V CB 2.038 33.941 31.823 0.133 0.000 1.005 128 V HN 0.764 nan 8.190 nan 0.000 0.428 129 S N 3.019 118.706 115.700 -0.022 0.000 2.736 129 S HA 0.580 5.050 4.470 -0.000 0.000 0.285 129 S C -1.107 173.471 174.600 -0.037 0.000 1.163 129 S CA -0.531 57.646 58.200 -0.038 0.000 1.025 129 S CB 0.967 64.124 63.200 -0.073 0.000 1.030 129 S HN 0.825 nan 8.310 nan 0.000 0.486 130 E N 2.141 122.314 120.200 -0.047 0.000 2.224 130 E HA 0.562 4.912 4.350 -0.000 0.000 0.265 130 E C 0.553 177.013 176.600 -0.234 0.000 0.878 130 E CA -0.520 55.788 56.400 -0.153 0.000 0.759 130 E CB 1.652 31.443 29.700 0.152 0.000 1.164 130 E HN 0.943 nan 8.360 nan 0.000 0.414 131 G N 2.581 111.055 108.800 -0.544 0.000 2.234 131 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.235 131 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.235 131 G C 0.313 175.131 174.900 -0.137 0.000 0.997 131 G CA -0.315 44.630 45.100 -0.259 0.000 0.623 131 G HN 0.390 nan 8.290 nan 0.000 0.514 132 L N 0.143 121.308 121.223 -0.097 0.000 2.476 132 L HA 0.354 4.694 4.340 -0.000 0.000 0.264 132 L C 1.755 178.660 176.870 0.059 0.000 1.224 132 L CA 0.016 54.852 54.840 -0.007 0.000 0.821 132 L CB 0.396 42.460 42.059 0.008 0.000 1.101 132 L HN 0.038 nan 8.230 nan 0.000 0.488 133 K N -0.153 120.299 120.400 0.087 0.000 2.361 133 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 133 K C 0.497 177.274 176.600 0.294 0.000 1.032 133 K CA 0.053 56.420 56.287 0.133 0.000 1.048 133 K CB 0.652 33.187 32.500 0.057 0.000 0.842 133 K HN 0.456 nan 8.250 nan 0.000 0.526 134 S N 1.699 117.511 115.700 0.187 0.000 2.439 134 S HA 0.107 4.577 4.470 -0.000 0.000 0.282 134 S C 0.926 175.488 174.600 -0.063 0.000 1.170 134 S CA -0.327 57.929 58.200 0.093 0.000 1.054 134 S CB 1.073 64.284 63.200 0.017 0.000 0.956 134 S HN 0.152 nan 8.310 nan 0.000 0.490 135 K N 4.304 124.491 120.400 -0.355 0.000 2.002 135 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 135 K C 2.143 178.500 176.600 -0.406 0.000 1.048 135 K CA 1.421 57.165 56.287 -0.905 0.000 0.930 135 K CB -0.473 31.452 32.500 -0.958 0.000 0.714 135 K HN 0.754 nan 8.250 nan 0.000 0.438 136 A N 1.589 124.264 122.820 -0.242 0.000 1.873 136 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 136 A C 2.050 179.559 177.584 -0.124 0.000 1.193 136 A CA 1.408 53.353 52.037 -0.153 0.000 0.629 136 A CB -0.766 18.177 19.000 -0.097 0.000 0.826 136 A HN 0.304 nan 8.150 nan 0.000 0.447 137 L N -0.014 121.152 121.223 -0.096 0.000 2.191 137 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 137 L C 2.669 179.489 176.870 -0.083 0.000 1.103 137 L CA 1.982 56.781 54.840 -0.069 0.000 0.769 137 L CB -1.462 40.573 42.059 -0.039 0.000 0.908 137 L HN 0.386 nan 8.230 nan 0.000 0.438 138 S N -0.385 115.246 115.700 -0.115 0.000 2.357 138 S HA -0.080 4.390 4.470 -0.000 0.000 0.221 138 S C 1.893 176.410 174.600 -0.138 0.000 1.031 138 S CA 0.481 58.611 58.200 -0.117 0.000 0.982 138 S CB -0.024 63.101 63.200 -0.124 0.000 0.853 138 S HN 0.183 nan 8.310 nan 0.000 0.458 139 L N 2.110 123.231 121.223 -0.170 0.000 2.012 139 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 139 L C 2.481 179.277 176.870 -0.123 0.000 1.073 139 L CA 1.801 56.546 54.840 -0.158 0.000 0.748 139 L CB -1.329 40.633 42.059 -0.161 0.000 0.891 139 L HN 0.436 nan 8.230 nan 0.000 0.431 140 E N -0.313 119.826 120.200 -0.103 0.000 2.085 140 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 140 E C 2.274 178.831 176.600 -0.072 0.000 0.994 140 E CA 1.610 57.963 56.400 -0.077 0.000 0.801 140 E CB -0.023 29.640 29.700 -0.061 0.000 0.743 140 E HN 0.413 nan 8.360 nan 0.000 0.453 141 K N 0.020 120.375 120.400 -0.075 0.000 2.025 141 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 141 K C 2.104 178.653 176.600 -0.084 0.000 1.049 141 K CA 1.148 57.395 56.287 -0.066 0.000 0.933 141 K CB -0.208 32.257 32.500 -0.059 0.000 0.714 141 K HN 0.169 nan 8.250 nan 0.000 0.438 142 A N 1.700 124.451 122.820 -0.114 0.000 1.902 142 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 142 A C 2.100 179.587 177.584 -0.163 0.000 1.181 142 A CA 1.356 53.298 52.037 -0.157 0.000 0.623 142 A CB -0.453 18.420 19.000 -0.211 0.000 0.818 142 A HN 0.342 nan 8.150 nan 0.000 0.443 143 R N -0.081 120.337 120.500 -0.136 0.000 2.073 143 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 143 R C 2.192 178.443 176.300 -0.081 0.000 1.134 143 R CA 1.607 57.638 56.100 -0.115 0.000 0.952 143 R CB -0.349 29.897 30.300 -0.089 0.000 0.850 143 R HN 0.501 nan 8.270 nan 0.000 0.433 144 K N 0.878 121.241 120.400 -0.060 0.000 2.057 144 K HA -0.145 4.174 4.320 -0.000 0.000 0.206 144 K C 2.027 178.609 176.600 -0.030 0.000 1.050 144 K CA 1.381 57.649 56.287 -0.031 0.000 0.935 144 K CB -0.030 32.459 32.500 -0.019 0.000 0.715 144 K HN 0.298 nan 8.250 nan 0.000 0.439 145 E N 0.702 120.872 120.200 -0.050 0.000 2.106 145 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 145 E C 2.068 178.634 176.600 -0.056 0.000 0.984 145 E CA 0.779 57.152 56.400 -0.045 0.000 0.806 145 E CB -0.083 29.584 29.700 -0.056 0.000 0.750 145 E HN 0.309 nan 8.360 nan 0.000 0.458 146 A N 1.021 123.781 122.820 -0.099 0.000 1.908 146 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 146 A C 2.497 180.042 177.584 -0.065 0.000 1.181 146 A CA 1.413 53.376 52.037 -0.123 0.000 0.627 146 A CB -0.735 18.139 19.000 -0.209 0.000 0.818 146 A HN 0.124 nan 8.150 nan 0.000 0.445 147 V N -0.546 119.349 119.914 -0.032 0.000 2.307 147 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 147 V C 2.739 178.852 176.094 0.033 0.000 1.045 147 V CA 2.459 64.770 62.300 0.019 0.000 1.024 147 V CB -1.305 30.549 31.823 0.050 0.000 0.651 147 V HN 0.602 nan 8.190 nan 0.000 0.449 148 T N -0.487 114.083 114.554 0.026 0.000 2.746 148 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 148 T C 1.737 176.446 174.700 0.016 0.000 1.039 148 T CA 1.853 63.970 62.100 0.029 0.000 1.142 148 T CB -0.384 68.505 68.868 0.036 0.000 0.866 148 T HN 0.549 nan 8.240 nan 0.000 0.444 149 D N 0.703 121.104 120.400 0.002 0.000 2.117 149 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 149 D C 2.312 178.614 176.300 0.003 0.000 0.987 149 D CA 1.392 55.393 54.000 0.002 0.000 0.829 149 D CB -0.641 40.156 40.800 -0.005 0.000 0.961 149 D HN 0.385 nan 8.370 nan 0.000 0.460 150 G N 0.266 109.063 108.800 -0.004 0.000 2.402 150 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 150 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 150 G C 1.536 176.458 174.900 0.036 0.000 1.162 150 G CA 0.882 45.983 45.100 0.001 0.000 0.777 150 G HN 0.360 nan 8.290 nan 0.000 0.539 151 L N 0.719 121.962 121.223 0.034 0.000 2.042 151 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 151 L C 2.647 179.528 176.870 0.019 0.000 1.076 151 L CA 2.018 56.869 54.840 0.018 0.000 0.749 151 L CB -0.559 41.450 42.059 -0.082 0.000 0.893 151 L HN 0.136 nan 8.230 nan 0.000 0.432 152 K N -0.689 119.717 120.400 0.010 0.000 2.026 152 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 152 K C 2.180 178.786 176.600 0.010 0.000 1.048 152 K CA 1.745 58.036 56.287 0.007 0.000 0.929 152 K CB -0.208 32.303 32.500 0.018 0.000 0.713 152 K HN 0.374 nan 8.250 nan 0.000 0.439 153 R N 0.463 120.971 120.500 0.012 0.000 2.081 153 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 153 R C 2.433 178.734 176.300 0.001 0.000 1.131 153 R CA 1.188 57.289 56.100 0.002 0.000 0.960 153 R CB -0.393 29.908 30.300 0.002 0.000 0.856 153 R HN 0.184 nan 8.270 nan 0.000 0.436 154 A N 1.365 124.210 122.820 0.041 0.000 1.858 154 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 154 A C 2.033 179.647 177.584 0.050 0.000 1.190 154 A CA 1.139 53.217 52.037 0.069 0.000 0.617 154 A CB -0.468 18.627 19.000 0.159 0.000 0.827 154 A HN 0.103 nan 8.150 nan 0.000 0.443 155 L N 0.094 121.385 121.223 0.113 0.000 2.127 155 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 155 L C 2.536 179.479 176.870 0.121 0.000 1.089 155 L CA 1.613 56.577 54.840 0.207 0.000 0.757 155 L CB -1.114 40.996 42.059 0.084 0.000 0.899 155 L HN 0.400 nan 8.230 nan 0.000 0.434 156 R N -1.170 119.327 120.500 -0.005 0.000 2.139 156 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 156 R C 2.172 178.390 176.300 -0.136 0.000 1.145 156 R CA 1.455 57.519 56.100 -0.060 0.000 0.976 156 R CB -0.517 29.737 30.300 -0.077 0.000 0.866 156 R HN 0.335 nan 8.270 nan 0.000 0.449 157 S N 0.609 116.136 115.700 -0.288 0.000 2.440 157 S HA -0.119 4.351 4.470 -0.000 0.000 0.238 157 S C 1.429 175.671 174.600 -0.595 0.000 1.010 157 S CA 1.203 59.035 58.200 -0.612 0.000 0.972 157 S CB -0.243 62.240 63.200 -1.196 0.000 0.774 157 S HN 0.273 nan 8.310 nan 0.000 0.501 158 F N 1.360 121.232 119.950 -0.130 0.000 2.558 158 F HA 0.288 4.815 4.527 -0.000 0.000 0.298 158 F C 1.589 177.375 175.800 -0.024 0.000 1.119 158 F CA 0.458 58.467 58.000 0.015 0.000 1.451 158 F CB 0.099 39.206 39.000 0.178 0.000 1.091 158 F HN 0.343 nan 8.300 nan 0.000 0.563 159 G N -0.756 108.079 108.800 0.058 0.000 2.368 159 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.302 159 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.302 159 G C -0.193 174.659 174.900 -0.080 0.000 1.329 159 G CA -0.627 44.464 45.100 -0.017 0.000 0.935 159 G HN -0.166 nan 8.290 nan 0.000 0.590 160 N N -0.010 118.620 118.700 -0.118 0.000 2.069 160 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 160 N C 2.678 178.066 175.510 -0.204 0.000 1.031 160 N CA 2.031 54.972 53.050 -0.181 0.000 0.852 160 N CB -0.515 37.858 38.487 -0.191 0.000 1.018 160 N HN 0.921 nan 8.380 nan 0.000 0.423 161 A N 0.758 123.467 122.820 -0.185 0.000 2.084 161 A HA -0.082 4.238 4.320 -0.000 0.000 0.221 161 A C 1.741 179.176 177.584 -0.248 0.000 1.161 161 A CA 0.968 52.866 52.037 -0.232 0.000 0.653 161 A CB -0.230 18.641 19.000 -0.215 0.000 0.802 161 A HN 0.175 nan 8.150 nan 0.000 0.457 162 L N -1.779 119.344 121.223 -0.167 0.000 2.700 162 L HA 0.261 4.601 4.340 -0.000 0.000 0.234 162 L C 1.482 178.278 176.870 -0.123 0.000 1.156 162 L CA 1.305 56.063 54.840 -0.136 0.000 0.946 162 L CB -0.596 41.451 42.059 -0.021 0.000 1.216 162 L HN 0.627 nan 8.230 nan 0.000 0.493 163 G N -0.036 108.668 108.800 -0.160 0.000 2.229 163 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.189 163 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.189 163 G C 1.050 175.863 174.900 -0.143 0.000 1.000 163 G CA 0.280 45.295 45.100 -0.140 0.000 0.663 163 G HN 0.354 nan 8.290 nan 0.000 0.493 164 N N 0.614 119.227 118.700 -0.146 0.000 2.364 164 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 164 N C 2.483 177.882 175.510 -0.185 0.000 1.022 164 N CA 2.060 55.026 53.050 -0.140 0.000 0.883 164 N CB -0.322 38.089 38.487 -0.127 0.000 0.965 164 N HN 0.834 nan 8.380 nan 0.000 0.438 165 C N -0.360 118.759 119.300 -0.302 0.000 2.457 165 C HA 0.093 4.553 4.460 -0.000 0.000 0.278 165 C C 2.515 177.272 174.990 -0.387 0.000 1.309 165 C CA -0.502 58.224 59.018 -0.488 0.000 1.735 165 C CB -1.484 25.680 27.740 -0.959 0.000 1.992 165 C HN 0.357 nan 8.230 nan 0.000 0.493 166 I N 2.557 122.973 120.570 -0.256 0.000 2.354 166 I HA -0.170 4.000 4.170 -0.000 0.000 0.258 166 I C 1.899 178.062 176.117 0.077 0.000 1.111 166 I CA 1.944 63.241 61.300 -0.005 0.000 1.390 166 I CB -0.413 37.592 38.000 0.007 0.000 1.072 166 I HN 0.557 nan 8.210 nan 0.000 0.441 167 L N -1.710 119.528 121.223 0.024 0.000 2.808 167 L HA 0.361 4.701 4.340 -0.000 0.000 0.246 167 L C 0.371 177.271 176.870 0.050 0.000 1.153 167 L CA 0.004 54.871 54.840 0.046 0.000 0.956 167 L CB -1.389 40.682 42.059 0.020 0.000 1.270 167 L HN -0.024 nan 8.230 nan 0.000 0.528 168 D N 1.903 122.339 120.400 0.061 0.000 2.359 168 D HA 0.094 4.734 4.640 -0.000 0.000 0.250 168 D C 1.073 177.448 176.300 0.124 0.000 1.264 168 D CA 0.217 54.260 54.000 0.072 0.000 0.911 168 D CB 1.112 41.941 40.800 0.047 0.000 1.056 168 D HN 0.165 nan 8.370 nan 0.000 0.499 169 K N 2.145 122.590 120.400 0.076 0.000 2.160 169 K HA -0.156 4.163 4.320 -0.000 0.000 0.206 169 K C 0.993 177.626 176.600 0.056 0.000 1.047 169 K CA 1.218 57.541 56.287 0.061 0.000 0.930 169 K CB 0.239 32.761 32.500 0.036 0.000 0.720 169 K HN 0.470 nan 8.250 nan 0.000 0.450 170 D N -0.293 120.147 120.400 0.066 0.000 2.183 170 D HA -0.144 4.496 4.640 -0.000 0.000 0.203 170 D C 1.717 178.059 176.300 0.071 0.000 0.969 170 D CA 0.893 54.925 54.000 0.053 0.000 0.842 170 D CB -0.077 40.752 40.800 0.048 0.000 0.957 170 D HN 0.262 nan 8.370 nan 0.000 0.484 171 Y N 1.786 122.080 120.300 -0.009 0.000 2.184 171 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 171 Y C 2.187 178.081 175.900 -0.008 0.000 1.129 171 Y CA 1.065 59.158 58.100 -0.011 0.000 1.144 171 Y CB -0.472 37.978 38.460 -0.016 0.000 0.995 171 Y HN -0.170 nan 8.280 nan 0.000 0.513 172 L N 0.125 121.301 121.223 -0.078 0.000 2.012 172 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 172 L C 2.765 179.532 176.870 -0.171 0.000 1.073 172 L CA 1.901 56.636 54.840 -0.174 0.000 0.748 172 L CB -0.635 41.423 42.059 -0.001 0.000 0.891 172 L HN 0.173 nan 8.230 nan 0.000 0.431 173 R N 0.171 120.619 120.500 -0.087 0.000 2.097 173 R HA -0.223 4.117 4.340 -0.000 0.000 0.236 173 R C 2.534 178.778 176.300 -0.094 0.000 1.135 173 R CA 2.080 58.140 56.100 -0.066 0.000 0.934 173 R CB -0.367 29.915 30.300 -0.030 0.000 0.846 173 R HN 0.363 nan 8.270 nan 0.000 0.431 174 S N -0.330 115.305 115.700 -0.108 0.000 2.555 174 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 174 S C 1.807 176.310 174.600 -0.161 0.000 0.978 174 S CA 0.465 58.602 58.200 -0.105 0.000 0.934 174 S CB -0.092 63.067 63.200 -0.068 0.000 0.766 174 S HN 0.397 nan 8.310 nan 0.000 0.533 175 L N 0.927 121.996 121.223 -0.257 0.000 2.162 175 L HA 0.086 4.426 4.340 -0.000 0.000 0.205 175 L C 2.512 179.287 176.870 -0.158 0.000 1.086 175 L CA 0.673 55.346 54.840 -0.277 0.000 0.778 175 L CB -0.463 41.336 42.059 -0.433 0.000 0.928 175 L HN 0.382 nan 8.230 nan 0.000 0.446 176 N N 0.659 119.281 118.700 -0.130 0.000 2.223 176 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 176 N C 0.870 176.342 175.510 -0.063 0.000 1.016 176 N CA 1.014 54.015 53.050 -0.081 0.000 0.863 176 N CB 0.042 38.491 38.487 -0.063 0.000 0.983 176 N HN 0.294 nan 8.380 nan 0.000 0.429 177 K N 0.835 121.197 120.400 -0.064 0.000 2.878 177 K HA 0.146 4.466 4.320 -0.000 0.000 0.242 177 K C -0.112 176.461 176.600 -0.045 0.000 0.985 177 K CA 0.193 56.452 56.287 -0.047 0.000 1.168 177 K CB 0.074 32.549 32.500 -0.042 0.000 0.993 177 K HN 0.136 nan 8.250 nan 0.000 0.476 178 L N 1.289 122.482 121.223 -0.049 0.000 2.333 178 L HA 0.447 4.787 4.340 -0.000 0.000 0.263 178 L C -2.266 174.583 176.870 -0.036 0.000 1.014 178 L CA -2.264 52.551 54.840 -0.042 0.000 0.820 178 L CB 2.136 44.165 42.059 -0.050 0.000 1.352 178 L HN 0.030 nan 8.230 nan 0.000 0.421 179 P HA 0.224 nan 4.420 nan 0.000 0.291 179 P C -1.210 176.075 177.300 -0.025 0.000 1.340 179 P CA -0.751 62.335 63.100 -0.024 0.000 0.799 179 P CB 0.879 32.568 31.700 -0.020 0.000 0.917 180 R N 2.524 123.009 120.500 -0.025 0.000 2.478 180 R HA -0.036 4.304 4.340 -0.000 0.000 0.281 180 R C -0.344 175.942 176.300 -0.024 0.000 0.939 180 R CA 0.609 56.693 56.100 -0.026 0.000 1.120 180 R CB -1.038 29.248 30.300 -0.022 0.000 0.885 180 R HN 0.444 nan 8.270 nan 0.000 0.415 181 Q N 3.896 123.680 119.800 -0.027 0.000 2.368 181 Q HA 0.395 4.735 4.340 -0.000 0.000 0.263 181 Q C -0.386 175.599 176.000 -0.026 0.000 1.009 181 Q CA -0.852 54.935 55.803 -0.026 0.000 0.818 181 Q CB 1.119 29.840 28.738 -0.029 0.000 1.239 181 Q HN 0.611 nan 8.270 nan 0.000 0.464 182 L N 0.824 122.035 121.223 -0.021 0.000 2.605 182 L HA 0.170 4.510 4.340 -0.000 0.000 0.296 182 L C -1.531 175.326 176.870 -0.022 0.000 1.255 182 L CA -1.533 53.295 54.840 -0.019 0.000 0.879 182 L CB -0.748 41.302 42.059 -0.015 0.000 1.124 182 L HN 0.488 nan 8.230 nan 0.000 0.507 183 P HA 0.050 nan 4.420 nan 0.000 0.262 183 P C -0.214 177.073 177.300 -0.022 0.000 1.182 183 P CA -0.015 63.072 63.100 -0.022 0.000 0.761 183 P CB 0.723 32.414 31.700 -0.015 0.000 0.795 184 L N 2.548 123.754 121.223 -0.028 0.000 2.464 184 L HA 0.138 4.478 4.340 -0.000 0.000 0.264 184 L C 1.185 178.043 176.870 -0.020 0.000 1.199 184 L CA -0.070 54.754 54.840 -0.026 0.000 0.818 184 L CB 0.225 42.263 42.059 -0.035 0.000 1.102 184 L HN 0.348 nan 8.230 nan 0.000 0.473 185 E N 1.860 122.049 120.200 -0.017 0.000 2.081 185 E HA 0.207 4.557 4.350 -0.000 0.000 0.276 185 E C -0.770 175.822 176.600 -0.013 0.000 0.950 185 E CA -0.525 55.867 56.400 -0.014 0.000 0.776 185 E CB 1.712 31.405 29.700 -0.011 0.000 1.094 185 E HN 0.176 nan 8.360 nan 0.000 0.402 186 V N 3.261 123.167 119.914 -0.012 0.000 2.485 186 V HA -0.074 4.046 4.120 -0.000 0.000 0.287 186 V C 0.617 176.705 176.094 -0.009 0.000 1.022 186 V CA -0.015 62.278 62.300 -0.011 0.000 1.067 186 V CB 0.600 32.415 31.823 -0.012 0.000 0.967 186 V HN 0.480 nan 8.190 nan 0.000 0.479 187 D N 5.259 125.655 120.400 -0.007 0.000 2.494 187 D HA 0.162 4.802 4.640 -0.000 0.000 0.217 187 D C 0.694 176.992 176.300 -0.005 0.000 1.153 187 D CA -0.174 53.823 54.000 -0.006 0.000 0.954 187 D CB 0.418 41.215 40.800 -0.005 0.000 1.034 187 D HN 0.507 nan 8.370 nan 0.000 0.518 188 L N 3.055 124.275 121.223 -0.005 0.000 2.747 188 L HA 0.023 4.363 4.340 -0.000 0.000 0.248 188 L C 1.774 178.641 176.870 -0.004 0.000 1.191 188 L CA -0.089 54.748 54.840 -0.005 0.000 1.003 188 L CB -0.622 41.434 42.059 -0.007 0.000 1.235 188 L HN 0.287 nan 8.230 nan 0.000 0.426 189 T N 0.144 114.696 114.554 -0.003 0.000 2.569 189 T HA -0.191 4.159 4.350 -0.000 0.000 0.263 189 T C 1.599 176.297 174.700 -0.002 0.000 1.074 189 T CA 1.469 63.568 62.100 -0.003 0.000 1.176 189 T CB -0.025 68.841 68.868 -0.002 0.000 0.863 189 T HN 0.374 nan 8.240 nan 0.000 0.410 190 K N 1.526 121.925 120.400 -0.001 0.000 2.522 190 K HA 0.429 4.749 4.320 -0.000 0.000 0.194 190 K C 0.548 177.147 176.600 -0.001 0.000 1.026 190 K CA -0.399 55.888 56.287 -0.001 0.000 1.119 190 K CB 0.061 32.562 32.500 0.001 0.000 0.856 190 K HN 0.289 nan 8.250 nan 0.000 0.513 191 A N 2.648 125.467 122.820 -0.002 0.000 2.584 191 A HA -0.115 4.205 4.320 -0.000 0.000 0.239 191 A C 0.260 177.842 177.584 -0.004 0.000 1.043 191 A CA 0.198 52.233 52.037 -0.003 0.000 0.756 191 A CB -0.057 18.941 19.000 -0.005 0.000 0.963 191 A HN 0.332 nan 8.150 nan 0.000 0.511 192 K N 2.016 122.414 120.400 -0.004 0.000 2.489 192 K HA 0.077 4.396 4.320 -0.000 0.000 0.278 192 K C 0.514 177.110 176.600 -0.006 0.000 1.000 192 K CA 0.464 56.747 56.287 -0.006 0.000 1.012 192 K CB 0.204 32.700 32.500 -0.007 0.000 0.903 192 K HN 0.759 nan 8.250 nan 0.000 0.485 193 R N 1.935 122.431 120.500 -0.007 0.000 2.517 193 R HA 0.100 4.440 4.340 -0.000 0.000 0.265 193 R C -0.097 176.198 176.300 -0.008 0.000 0.921 193 R CA -0.001 56.095 56.100 -0.007 0.000 1.054 193 R CB 0.931 31.227 30.300 -0.006 0.000 1.340 193 R HN 0.628 nan 8.270 nan 0.000 0.551 194 Q N -0.267 119.528 119.800 -0.009 0.000 2.413 194 Q HA 0.230 4.570 4.340 -0.000 0.000 0.276 194 Q C -0.582 175.411 176.000 -0.011 0.000 1.099 194 Q CA -0.851 54.947 55.803 -0.010 0.000 0.814 194 Q CB 2.083 30.815 28.738 -0.010 0.000 1.379 194 Q HN -0.146 nan 8.270 nan 0.000 0.436 195 D N 0.304 120.697 120.400 -0.012 0.000 2.084 195 D HA -0.084 4.556 4.640 -0.000 0.000 0.196 195 D C 0.689 176.981 176.300 -0.015 0.000 0.985 195 D CA 0.839 54.831 54.000 -0.013 0.000 0.826 195 D CB 0.120 40.912 40.800 -0.013 0.000 0.978 195 D HN 0.287 nan 8.370 nan 0.000 0.456 196 L N 1.655 122.869 121.223 -0.014 0.000 2.667 196 L HA -0.139 4.201 4.340 -0.000 0.000 0.296 196 L C 0.199 177.059 176.870 -0.015 0.000 1.252 196 L CA 1.221 56.052 54.840 -0.015 0.000 0.891 196 L CB 0.191 42.241 42.059 -0.016 0.000 1.141 196 L HN 0.088 nan 8.230 nan 0.000 0.501 197 E N 6.234 126.424 120.200 -0.016 0.000 2.675 197 E HA 0.246 4.596 4.350 -0.000 0.000 0.236 197 E C -1.846 174.747 176.600 -0.011 0.000 1.059 197 E CA -1.546 54.846 56.400 -0.015 0.000 0.775 197 E CB 1.411 31.099 29.700 -0.020 0.000 1.356 197 E HN 0.400 nan 8.360 nan 0.000 0.403 198 P HA -0.191 nan 4.420 nan 0.000 0.214 198 P C 1.549 178.848 177.300 -0.001 0.000 1.163 198 P CA 1.521 64.615 63.100 -0.010 0.000 0.883 198 P CB 0.313 32.007 31.700 -0.011 0.000 0.788 199 S N -0.661 115.040 115.700 0.002 0.000 2.365 199 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 199 S C 2.059 176.670 174.600 0.018 0.000 1.039 199 S CA 1.770 59.977 58.200 0.011 0.000 1.033 199 S CB -1.892 61.315 63.200 0.011 0.000 0.887 199 S HN -0.064 nan 8.310 nan 0.000 0.447 200 V N 2.497 122.417 119.914 0.010 0.000 2.255 200 V HA -0.184 3.935 4.120 -0.000 0.000 0.247 200 V C 2.908 179.017 176.094 0.026 0.000 1.051 200 V CA 2.314 64.621 62.300 0.012 0.000 1.018 200 V CB -1.007 30.810 31.823 -0.010 0.000 0.641 200 V HN 0.487 nan 8.190 nan 0.000 0.445 201 E N 0.548 120.759 120.200 0.018 0.000 2.085 201 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 201 E C 2.205 178.840 176.600 0.059 0.000 0.994 201 E CA 2.013 58.429 56.400 0.028 0.000 0.801 201 E CB -0.359 29.339 29.700 -0.003 0.000 0.743 201 E HN 0.694 nan 8.360 nan 0.000 0.453 202 E N -0.350 119.878 120.200 0.046 0.000 2.031 202 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 202 E C 1.995 178.664 176.600 0.115 0.000 0.994 202 E CA 1.312 57.757 56.400 0.075 0.000 0.800 202 E CB -0.340 29.387 29.700 0.046 0.000 0.752 202 E HN 0.301 nan 8.360 nan 0.000 0.447 203 A N 1.596 124.463 122.820 0.078 0.000 1.908 203 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 203 A C 2.278 179.911 177.584 0.083 0.000 1.181 203 A CA 1.579 53.660 52.037 0.073 0.000 0.627 203 A CB -0.635 18.399 19.000 0.057 0.000 0.818 203 A HN 0.237 nan 8.150 nan 0.000 0.445 204 R N -2.266 118.287 120.500 0.089 0.000 2.152 204 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 204 R C 1.932 178.307 176.300 0.125 0.000 1.117 204 R CA 1.574 57.727 56.100 0.089 0.000 0.981 204 R CB -0.331 30.016 30.300 0.079 0.000 0.870 204 R HN 0.666 nan 8.270 nan 0.000 0.451 205 Y N 1.521 121.826 120.300 0.009 0.000 2.220 205 Y HA -0.082 4.468 4.550 -0.000 0.000 0.291 205 Y C 1.529 177.435 175.900 0.009 0.000 1.129 205 Y CA 1.472 59.576 58.100 0.007 0.000 1.161 205 Y CB -0.087 38.377 38.460 0.006 0.000 0.997 205 Y HN 0.094 nan 8.280 nan 0.000 0.522 206 N N -0.270 118.446 118.700 0.027 0.000 2.550 206 N HA -0.101 4.638 4.740 -0.000 0.000 0.186 206 N C 1.849 177.324 175.510 -0.060 0.000 1.110 206 N CA 1.057 54.076 53.050 -0.051 0.000 0.912 206 N CB -0.464 38.037 38.487 0.025 0.000 0.968 206 N HN 0.499 nan 8.380 nan 0.000 0.448 207 S N -0.709 114.969 115.700 -0.037 0.000 2.436 207 S HA -0.026 4.444 4.470 -0.000 0.000 0.228 207 S C 1.750 176.317 174.600 -0.056 0.000 1.014 207 S CA 0.140 58.324 58.200 -0.025 0.000 0.950 207 S CB -0.497 62.707 63.200 0.006 0.000 0.784 207 S HN 0.297 nan 8.310 nan 0.000 0.504 208 C N 2.404 121.643 119.300 -0.102 0.000 2.507 208 C HA 0.453 4.913 4.460 -0.000 0.000 0.301 208 C C 1.214 176.125 174.990 -0.132 0.000 1.351 208 C CA -0.601 58.349 59.018 -0.114 0.000 1.650 208 C CB -2.147 25.506 27.740 -0.144 0.000 1.676 208 C HN 0.514 nan 8.230 nan 0.000 0.594 209 R N 0.000 120.429 120.500 -0.119 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 209 R CB 0.000 30.223 30.300 -0.129 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535