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_N 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 -0.039 0.000 1.165 24 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 24 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 25 C N -1.777 117.510 119.300 -0.021 0.000 2.705 25 C HA 0.475 4.935 4.460 -0.000 0.000 0.311 25 C C 1.169 176.160 174.990 0.002 0.000 1.576 25 C CA -0.913 58.112 59.018 0.011 0.000 2.161 25 C CB -0.262 27.498 27.740 0.032 0.000 2.032 25 C HN 0.369 nan 8.230 nan 0.000 0.616 26 F N 1.469 121.382 119.950 -0.061 0.000 2.608 26 F HA 0.427 4.954 4.527 -0.000 0.000 0.380 26 F C 1.502 177.271 175.800 -0.052 0.000 1.083 26 F CA 2.073 60.032 58.000 -0.067 0.000 1.266 26 F CB 0.085 39.043 39.000 -0.069 0.000 1.076 26 F HN 1.264 nan 8.300 nan 0.000 0.574 27 G N 4.005 112.357 108.800 -0.746 0.000 2.195 27 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.246 27 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.246 27 G C 0.636 175.401 174.900 -0.225 0.000 0.984 27 G CA 0.446 45.315 45.100 -0.385 0.000 0.633 27 G HN 0.640 nan 8.290 nan 0.000 0.525 28 Q N -0.703 118.971 119.800 -0.210 0.000 2.149 28 Q HA 0.354 4.694 4.340 -0.000 0.000 0.221 28 Q C 0.791 176.699 176.000 -0.154 0.000 0.807 28 Q CA -0.167 55.553 55.803 -0.138 0.000 1.000 28 Q CB 1.003 29.691 28.738 -0.084 0.000 1.157 28 Q HN 0.534 nan 8.270 nan 0.000 0.487 29 C N 1.177 120.338 119.300 -0.231 0.000 2.500 29 C HA 0.349 4.809 4.460 -0.000 0.000 0.367 29 C C 0.262 175.115 174.990 -0.229 0.000 1.283 29 C CA -0.251 58.626 59.018 -0.237 0.000 2.456 29 C CB 0.814 28.352 27.740 -0.337 0.000 2.457 29 C HN 0.395 nan 8.230 nan 0.000 0.632 30 Q N 0.119 119.803 119.800 -0.192 0.000 2.323 30 Q HA 0.377 4.717 4.340 -0.000 0.000 0.271 30 Q C -1.745 174.189 176.000 -0.110 0.000 1.048 30 Q CA -0.417 55.316 55.803 -0.116 0.000 0.792 30 Q CB 1.104 29.812 28.738 -0.049 0.000 1.280 30 Q HN 0.746 nan 8.270 nan 0.000 0.441 31 Y N 1.499 121.807 120.300 0.013 0.000 2.511 31 Y HA 0.019 4.569 4.550 -0.000 0.000 0.332 31 Y C 1.166 177.102 175.900 0.061 0.000 1.177 31 Y CA 0.559 58.694 58.100 0.057 0.000 1.422 31 Y CB 0.866 39.403 38.460 0.129 0.000 1.271 31 Y HN 0.530 nan 8.280 nan 0.000 0.550 32 T N -0.527 114.168 114.554 0.234 0.000 2.899 32 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 32 T C 1.280 176.102 174.700 0.203 0.000 1.033 32 T CA -0.404 61.789 62.100 0.156 0.000 1.084 32 T CB 1.439 70.375 68.868 0.113 0.000 0.979 32 T HN 0.800 nan 8.240 nan 0.000 0.532 33 A N 0.817 123.727 122.820 0.150 0.000 1.917 33 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 33 A C 2.314 180.012 177.584 0.190 0.000 1.182 33 A CA 2.025 54.172 52.037 0.183 0.000 0.633 33 A CB -1.090 17.979 19.000 0.115 0.000 0.819 33 A HN 1.027 nan 8.150 nan 0.000 0.448 34 E N -0.799 119.476 120.200 0.125 0.000 2.051 34 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 34 E C 2.121 178.764 176.600 0.072 0.000 0.991 34 E CA 1.368 57.818 56.400 0.083 0.000 0.799 34 E CB -0.140 29.598 29.700 0.062 0.000 0.748 34 E HN 0.784 nan 8.360 nan 0.000 0.449 35 E N -0.544 119.729 120.200 0.121 0.000 2.072 35 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 35 E C 2.038 178.653 176.600 0.025 0.000 0.985 35 E CA 1.015 57.485 56.400 0.117 0.000 0.801 35 E CB -0.256 29.597 29.700 0.255 0.000 0.750 35 E HN 0.315 nan 8.360 nan 0.000 0.452 36 Y N 1.566 121.873 120.300 0.012 0.000 2.097 36 Y HA -0.298 4.252 4.550 -0.000 0.000 0.282 36 Y C 2.304 178.157 175.900 -0.079 0.000 1.152 36 Y CA 2.396 60.433 58.100 -0.105 0.000 1.136 36 Y CB -0.558 37.886 38.460 -0.025 0.000 0.975 36 Y HN 0.062 nan 8.280 nan 0.000 0.498 37 Q N 0.110 119.677 119.800 -0.388 0.000 2.084 37 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 37 Q C 2.359 178.164 176.000 -0.325 0.000 0.978 37 Q CA 1.623 57.177 55.803 -0.414 0.000 0.844 37 Q CB -0.379 28.315 28.738 -0.074 0.000 0.898 37 Q HN 0.643 nan 8.270 nan 0.000 0.426 38 A N 0.763 123.460 122.820 -0.205 0.000 1.877 38 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 38 A C 1.975 179.436 177.584 -0.206 0.000 1.186 38 A CA 1.302 53.245 52.037 -0.157 0.000 0.620 38 A CB -0.615 18.330 19.000 -0.091 0.000 0.822 38 A HN 0.457 nan 8.150 nan 0.000 0.443 39 I N -0.973 119.443 120.570 -0.256 0.000 2.252 39 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 39 I C 2.782 178.731 176.117 -0.281 0.000 1.102 39 I CA 1.045 62.185 61.300 -0.266 0.000 1.385 39 I CB -0.332 37.510 38.000 -0.264 0.000 1.064 39 I HN 0.320 nan 8.210 nan 0.000 0.414 40 Q N 1.333 120.881 119.800 -0.419 0.000 2.077 40 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 40 Q C 2.179 178.053 176.000 -0.210 0.000 0.989 40 Q CA 1.839 57.435 55.803 -0.346 0.000 0.853 40 Q CB -0.160 28.264 28.738 -0.524 0.000 0.907 40 Q HN 0.494 nan 8.270 nan 0.000 0.418 41 K N -0.318 119.956 120.400 -0.209 0.000 2.025 41 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 41 K C 2.071 178.594 176.600 -0.128 0.000 1.049 41 K CA 1.160 57.364 56.287 -0.139 0.000 0.933 41 K CB -0.219 32.208 32.500 -0.121 0.000 0.714 41 K HN 0.161 nan 8.250 nan 0.000 0.438 42 A N 1.412 124.143 122.820 -0.150 0.000 1.940 42 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 42 A C 2.076 179.566 177.584 -0.156 0.000 1.176 42 A CA 1.326 53.273 52.037 -0.149 0.000 0.631 42 A CB -0.689 18.206 19.000 -0.176 0.000 0.814 42 A HN 0.187 nan 8.150 nan 0.000 0.446 43 L N -1.138 119.991 121.223 -0.156 0.000 2.275 43 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 43 L C 2.689 179.495 176.870 -0.106 0.000 1.119 43 L CA 0.844 55.606 54.840 -0.129 0.000 0.790 43 L CB -0.382 41.634 42.059 -0.072 0.000 0.919 43 L HN 0.365 nan 8.230 nan 0.000 0.443 44 R N -0.110 120.332 120.500 -0.097 0.000 2.148 44 R HA -0.060 4.280 4.340 -0.000 0.000 0.227 44 R C 0.569 176.815 176.300 -0.089 0.000 1.103 44 R CA 0.328 56.379 56.100 -0.082 0.000 0.983 44 R CB -0.165 30.095 30.300 -0.066 0.000 0.874 44 R HN 0.489 nan 8.270 nan 0.000 0.451 45 Q N 1.357 121.099 119.800 -0.097 0.000 2.349 45 Q HA 0.013 4.353 4.340 -0.000 0.000 0.287 45 Q C -0.175 175.757 176.000 -0.114 0.000 1.044 45 Q CA 0.453 56.203 55.803 -0.089 0.000 0.918 45 Q CB 0.547 29.232 28.738 -0.088 0.000 1.242 45 Q HN 0.048 nan 8.270 nan 0.000 0.405 46 R N 1.930 122.383 120.500 -0.078 0.000 2.528 46 R HA 0.428 4.768 4.340 -0.000 0.000 0.271 46 R C -0.170 176.106 176.300 -0.041 0.000 1.056 46 R CA -0.556 55.481 56.100 -0.106 0.000 1.117 46 R CB 0.467 30.783 30.300 0.026 0.000 1.085 46 R HN 0.548 nan 8.270 nan 0.000 0.530 47 L N -0.190 121.004 121.223 -0.048 0.000 2.325 47 L HA 0.533 4.872 4.340 -0.000 0.000 0.279 47 L C 0.921 177.941 176.870 0.249 0.000 1.054 47 L CA -0.953 53.900 54.840 0.021 0.000 0.804 47 L CB 0.821 42.721 42.059 -0.265 0.000 1.200 47 L HN 0.590 nan 8.230 nan 0.000 0.436 48 G N 1.453 110.417 108.800 0.274 0.000 2.684 48 G HA2 0.248 4.208 3.960 -0.000 0.000 0.255 48 G HA3 0.248 4.208 3.960 -0.000 0.000 0.255 48 G C -1.744 173.268 174.900 0.186 0.000 1.219 48 G CA -0.897 44.325 45.100 0.203 0.000 0.901 48 G HN 0.590 nan 8.290 nan 0.000 0.548 49 P HA -0.089 nan 4.420 nan 0.000 0.219 49 P C 1.583 178.873 177.300 -0.016 0.000 1.146 49 P CA 1.184 64.292 63.100 0.013 0.000 0.808 49 P CB 0.169 31.854 31.700 -0.024 0.000 0.779 50 E N -1.514 118.649 120.200 -0.062 0.000 2.515 50 E HA -0.164 4.186 4.350 -0.000 0.000 0.201 50 E C 0.967 177.364 176.600 -0.339 0.000 1.071 50 E CA 1.088 57.367 56.400 -0.202 0.000 0.880 50 E CB -0.913 28.628 29.700 -0.265 0.000 0.828 50 E HN 0.422 nan 8.360 nan 0.000 0.540 51 Y N 0.546 120.822 120.300 -0.040 0.000 2.522 51 Y HA 0.169 4.719 4.550 -0.000 0.000 0.277 51 Y C 1.132 176.974 175.900 -0.096 0.000 1.104 51 Y CA -0.405 57.657 58.100 -0.063 0.000 1.260 51 Y CB 0.591 39.023 38.460 -0.045 0.000 1.151 51 Y HN -0.083 nan 8.280 nan 0.000 0.539 52 I N 1.365 121.974 120.570 0.064 0.000 2.441 52 I HA 0.181 4.351 4.170 -0.000 0.000 0.287 52 I C 0.447 176.472 176.117 -0.153 0.000 1.049 52 I CA -0.354 60.925 61.300 -0.035 0.000 1.381 52 I CB 0.412 38.425 38.000 0.023 0.000 1.409 52 I HN 0.012 nan 8.210 nan 0.000 0.523 53 S N 4.131 119.625 115.700 -0.343 0.000 2.709 53 S HA 0.914 5.384 4.470 -0.000 0.000 0.302 53 S C -0.350 173.996 174.600 -0.424 0.000 1.127 53 S CA -0.700 57.262 58.200 -0.398 0.000 0.905 53 S CB 2.229 65.134 63.200 -0.492 0.000 1.151 53 S HN 0.706 nan 8.310 nan 0.000 0.510 54 S N -0.377 115.227 115.700 -0.160 0.000 2.607 54 S HA 0.876 5.345 4.470 -0.000 0.000 0.273 54 S C -0.910 173.835 174.600 0.242 0.000 1.148 54 S CA -1.216 57.041 58.200 0.095 0.000 0.833 54 S CB 1.701 64.934 63.200 0.055 0.000 1.130 54 S HN 1.206 nan 8.310 nan 0.000 0.470 55 R N -0.146 120.515 120.500 0.268 0.000 2.869 55 R HA 0.710 5.050 4.340 -0.000 0.000 0.263 55 R C -1.224 175.140 176.300 0.105 0.000 1.066 55 R CA -1.134 55.074 56.100 0.180 0.000 0.960 55 R CB 0.809 31.203 30.300 0.157 0.000 1.221 55 R HN 0.481 nan 8.270 nan 0.000 0.474 56 M N 1.757 121.400 119.600 0.072 0.000 2.113 56 M HA 0.404 4.884 4.480 -0.000 0.000 0.352 56 M C -0.211 176.115 176.300 0.042 0.000 1.170 56 M CA -0.732 54.599 55.300 0.052 0.000 1.053 56 M CB 1.143 33.768 32.600 0.043 0.000 1.601 56 M HN 0.894 nan 8.290 nan 0.000 0.459 57 A N 2.877 125.721 122.820 0.040 0.000 2.313 57 A HA 0.583 4.903 4.320 -0.000 0.000 0.261 57 A C 1.346 178.949 177.584 0.030 0.000 1.090 57 A CA 0.144 52.200 52.037 0.032 0.000 0.807 57 A CB -0.087 18.931 19.000 0.031 0.000 1.055 57 A HN 0.991 nan 8.150 nan 0.000 0.492 58 G N 0.418 109.236 108.800 0.030 0.000 2.442 58 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.219 58 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.219 58 G C 1.161 176.076 174.900 0.025 0.000 1.141 58 G CA 1.127 46.246 45.100 0.030 0.000 0.763 58 G HN 1.320 nan 8.290 nan 0.000 0.554 59 G N 0.002 108.815 108.800 0.022 0.000 3.094 59 G HA2 0.376 4.336 3.960 -0.000 0.000 0.208 59 G HA3 0.376 4.336 3.960 -0.000 0.000 0.208 59 G C 1.196 176.107 174.900 0.019 0.000 1.189 59 G CA 0.438 45.549 45.100 0.018 0.000 0.856 59 G HN 1.328 nan 8.290 nan 0.000 0.510 60 G N -0.116 108.697 108.800 0.022 0.000 2.305 60 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.287 60 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.287 60 G C 0.115 175.028 174.900 0.022 0.000 1.036 60 G CA 0.552 45.665 45.100 0.022 0.000 0.887 60 G HN 1.056 nan 8.290 nan 0.000 0.505 61 Q N -1.123 118.692 119.800 0.025 0.000 2.347 61 Q HA 0.660 5.000 4.340 -0.000 0.000 0.271 61 Q C -0.091 175.930 176.000 0.036 0.000 1.064 61 Q CA -1.239 54.580 55.803 0.027 0.000 0.800 61 Q CB 2.101 30.853 28.738 0.023 0.000 1.304 61 Q HN 0.178 nan 8.270 nan 0.000 0.438 62 K N 1.545 121.967 120.400 0.037 0.000 2.489 62 K HA 0.186 4.506 4.320 -0.000 0.000 0.278 62 K C -1.143 175.495 176.600 0.063 0.000 1.000 62 K CA 0.026 56.342 56.287 0.049 0.000 1.012 62 K CB 0.597 33.119 32.500 0.037 0.000 0.903 62 K HN 0.535 nan 8.250 nan 0.000 0.485 63 V N 5.098 125.068 119.914 0.094 0.000 2.482 63 V HA 0.175 4.295 4.120 -0.000 0.000 0.295 63 V C -0.408 175.805 176.094 0.197 0.000 1.026 63 V CA -1.005 61.367 62.300 0.120 0.000 0.856 63 V CB 1.434 33.319 31.823 0.104 0.000 1.001 63 V HN 0.912 nan 8.190 nan 0.000 0.424 64 C N 5.431 124.830 119.300 0.165 0.000 2.466 64 C HA 0.864 5.324 4.460 -0.000 0.000 0.379 64 C C -0.215 174.933 174.990 0.264 0.000 1.251 64 C CA -0.518 58.595 59.018 0.158 0.000 2.263 64 C CB -0.073 27.721 27.740 0.091 0.000 2.511 64 C HN 0.952 nan 8.230 nan 0.000 0.573 65 Y N -0.578 119.751 120.300 0.049 0.000 2.702 65 Y HA 0.755 5.305 4.550 -0.000 0.000 0.336 65 Y C -1.440 174.484 175.900 0.040 0.000 1.203 65 Y CA -1.481 56.642 58.100 0.040 0.000 1.072 65 Y CB 0.370 38.849 38.460 0.031 0.000 1.327 65 Y HN 0.497 nan 8.280 nan 0.000 0.456 66 I N 2.232 122.868 120.570 0.110 0.000 2.412 66 I HA 0.342 4.512 4.170 -0.000 0.000 0.296 66 I C -0.468 175.724 176.117 0.125 0.000 0.987 66 I CA -0.893 60.414 61.300 0.012 0.000 1.180 66 I CB 1.804 39.817 38.000 0.022 0.000 1.340 66 I HN 0.614 nan 8.210 nan 0.000 0.455 67 E N 3.314 123.518 120.200 0.006 0.000 2.354 67 E HA 0.120 4.470 4.350 -0.000 0.000 0.269 67 E C 1.061 177.633 176.600 -0.046 0.000 1.036 67 E CA -0.026 56.409 56.400 0.059 0.000 0.876 67 E CB 1.274 30.967 29.700 -0.013 0.000 1.009 67 E HN 0.858 nan 8.360 nan 0.000 0.416 68 G N 3.072 111.910 108.800 0.063 0.000 2.556 68 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.220 68 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.220 68 G C 1.271 176.197 174.900 0.043 0.000 1.156 68 G CA 1.442 46.578 45.100 0.059 0.000 0.766 68 G HN 0.836 nan 8.290 nan 0.000 0.583 69 H N 0.144 119.266 119.070 0.086 0.000 2.456 69 H HA 0.101 4.657 4.556 -0.000 0.000 0.296 69 H C 2.340 177.719 175.328 0.085 0.000 1.079 69 H CA 1.074 57.172 56.048 0.084 0.000 1.322 69 H CB -0.271 29.534 29.762 0.072 0.000 1.388 69 H HN 0.283 nan 8.280 nan 0.000 0.538 70 R N 0.712 120.952 120.500 -0.434 0.000 2.073 70 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 70 R C 2.646 178.930 176.300 -0.027 0.000 1.120 70 R CA 1.098 57.099 56.100 -0.164 0.000 0.967 70 R CB -0.293 29.925 30.300 -0.136 0.000 0.862 70 R HN 0.228 nan 8.270 nan 0.000 0.436 71 V N 1.688 121.566 119.914 -0.061 0.000 2.343 71 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 71 V C 2.397 178.431 176.094 -0.099 0.000 1.051 71 V CA 1.574 63.825 62.300 -0.083 0.000 1.036 71 V CB -0.421 31.358 31.823 -0.072 0.000 0.654 71 V HN 0.223 nan 8.190 nan 0.000 0.451 72 I N 0.476 121.040 120.570 -0.010 0.000 2.208 72 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 72 I C 2.387 178.557 176.117 0.088 0.000 1.097 72 I CA 1.515 62.860 61.300 0.075 0.000 1.363 72 I CB -0.443 37.687 38.000 0.216 0.000 1.051 72 I HN 0.365 nan 8.210 nan 0.000 0.413 73 N N 0.648 119.403 118.700 0.091 0.000 2.188 73 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 73 N C 1.951 177.474 175.510 0.022 0.000 1.018 73 N CA 1.111 54.219 53.050 0.097 0.000 0.858 73 N CB -0.310 38.248 38.487 0.119 0.000 0.989 73 N HN 0.308 nan 8.380 nan 0.000 0.426 74 L N 0.790 121.987 121.223 -0.043 0.000 1.989 74 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 74 L C 2.422 179.145 176.870 -0.245 0.000 1.071 74 L CA 1.377 56.133 54.840 -0.141 0.000 0.749 74 L CB -0.516 41.418 42.059 -0.209 0.000 0.890 74 L HN 0.115 nan 8.230 nan 0.000 0.431 75 A N 0.064 122.688 122.820 -0.326 0.000 1.883 75 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 75 A C 2.060 179.488 177.584 -0.261 0.000 1.186 75 A CA 2.081 53.793 52.037 -0.542 0.000 0.624 75 A CB -0.678 17.576 19.000 -1.244 0.000 0.822 75 A HN 0.467 nan 8.150 nan 0.000 0.444 76 N N -0.070 118.675 118.700 0.074 0.000 2.120 76 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 76 N C 1.578 177.194 175.510 0.177 0.000 1.024 76 N CA 1.446 54.710 53.050 0.357 0.000 0.852 76 N CB -0.325 38.393 38.487 0.385 0.000 1.003 76 N HN 0.487 nan 8.380 nan 0.000 0.424 77 E N 0.384 120.612 120.200 0.046 0.000 2.107 77 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 77 E C 1.866 178.405 176.600 -0.102 0.000 0.982 77 E CA 0.441 56.842 56.400 0.002 0.000 0.809 77 E CB -0.199 29.493 29.700 -0.013 0.000 0.756 77 E HN 0.270 nan 8.360 nan 0.000 0.459 78 M N -0.459 118.968 119.600 -0.288 0.000 2.156 78 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 78 M C 1.107 177.082 176.300 -0.543 0.000 1.067 78 M CA 1.513 56.469 55.300 -0.573 0.000 1.131 78 M CB -0.051 31.925 32.600 -1.040 0.000 1.368 78 M HN -0.008 nan 8.290 nan 0.000 0.416 79 F N -0.323 119.630 119.950 0.005 0.000 2.706 79 F HA 0.581 5.108 4.527 -0.000 0.000 0.308 79 F C 1.112 177.013 175.800 0.169 0.000 1.095 79 F CA 0.065 58.128 58.000 0.105 0.000 1.244 79 F CB -0.305 38.782 39.000 0.146 0.000 1.063 79 F HN 0.210 nan 8.300 nan 0.000 0.582 80 G N 0.401 109.386 108.800 0.308 0.000 2.712 80 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.686 80 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.686 80 G C 0.184 175.249 174.900 0.275 0.000 1.181 80 G CA -0.409 44.827 45.100 0.227 0.000 0.762 80 G HN 0.377 nan 8.290 nan 0.000 0.641 81 Y N -0.278 120.165 120.300 0.238 0.000 2.384 81 Y HA -0.100 4.450 4.550 -0.000 0.000 0.289 81 Y C 1.764 177.711 175.900 0.078 0.000 1.152 81 Y CA 1.850 60.061 58.100 0.185 0.000 1.258 81 Y CB -0.282 38.242 38.460 0.107 0.000 0.979 81 Y HN 0.698 nan 8.280 nan 0.000 0.549 82 N N -0.597 117.724 118.700 -0.630 0.000 2.234 82 N HA 0.273 5.013 4.740 -0.000 0.000 0.227 82 N C 1.316 176.835 175.510 0.015 0.000 1.151 82 N CA 0.212 53.021 53.050 -0.403 0.000 0.865 82 N CB 0.339 38.455 38.487 -0.620 0.000 1.066 82 N HN 0.317 nan 8.380 nan 0.000 0.515 83 G N 0.137 109.043 108.800 0.178 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 -0.256 174.926 174.900 0.470 0.000 1.123 83 G CA -0.377 44.924 45.100 0.336 0.000 0.765 83 G HN 0.487 nan 8.290 nan 0.000 0.546 84 W N -1.185 120.265 121.300 0.249 0.000 3.083 84 W HA 0.807 5.467 4.660 -0.000 0.000 0.333 84 W C -1.160 175.434 176.519 0.125 0.000 1.217 84 W CA -1.703 55.738 57.345 0.160 0.000 1.170 84 W CB 1.023 30.469 29.460 -0.023 0.000 1.437 84 W HN 0.186 nan 8.180 nan 0.000 0.557 85 A N 2.335 125.202 122.820 0.079 0.000 2.593 85 A HA 0.864 5.184 4.320 -0.000 0.000 0.290 85 A C -1.437 176.239 177.584 0.153 0.000 1.126 85 A CA -0.653 51.222 52.037 -0.271 0.000 0.695 85 A CB 2.096 20.788 19.000 -0.514 0.000 1.290 85 A HN 1.281 nan 8.150 nan 0.000 0.414 86 H N -0.780 118.242 119.070 -0.080 0.000 3.079 86 H HA 0.806 5.362 4.556 -0.000 0.000 0.356 86 H C -1.227 174.118 175.328 0.027 0.000 1.221 86 H CA -0.038 56.065 56.048 0.091 0.000 1.185 86 H CB 1.272 31.177 29.762 0.237 0.000 1.882 86 H HN 1.221 nan 8.280 nan 0.000 0.543 87 S N 1.918 117.636 115.700 0.029 0.000 2.661 87 S HA 0.639 5.108 4.470 -0.000 0.000 0.285 87 S C -0.696 173.943 174.600 0.065 0.000 1.138 87 S CA -1.005 57.160 58.200 -0.059 0.000 0.855 87 S CB 1.692 64.867 63.200 -0.042 0.000 1.136 87 S HN 0.536 nan 8.310 nan 0.000 0.484 88 I N 2.595 123.189 120.570 0.040 0.000 2.306 88 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 88 I C 1.585 177.753 176.117 0.086 0.000 1.036 88 I CA -0.488 60.867 61.300 0.092 0.000 1.221 88 I CB 1.462 39.503 38.000 0.070 0.000 1.385 88 I HN 1.018 nan 8.210 nan 0.000 0.472 89 T N 1.932 116.561 114.554 0.124 0.000 2.915 89 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 89 T C 0.661 175.411 174.700 0.083 0.000 1.071 89 T CA 0.797 62.948 62.100 0.085 0.000 1.132 89 T CB 0.132 69.048 68.868 0.081 0.000 0.878 89 T HN 0.629 nan 8.240 nan 0.000 0.479 90 Q N -0.447 119.450 119.800 0.163 0.000 2.617 90 Q HA 0.294 4.634 4.340 -0.000 0.000 0.270 90 Q C -2.366 173.777 176.000 0.238 0.000 0.967 90 Q CA -0.679 55.219 55.803 0.158 0.000 0.887 90 Q CB 1.726 30.524 28.738 0.100 0.000 1.516 90 Q HN 0.417 nan 8.270 nan 0.000 0.395 91 Q N 2.742 122.628 119.800 0.145 0.000 2.304 91 Q HA 0.469 4.809 4.340 -0.000 0.000 0.270 91 Q C -1.859 174.189 176.000 0.080 0.000 1.035 91 Q CA -0.524 55.341 55.803 0.102 0.000 0.781 91 Q CB 1.718 30.474 28.738 0.030 0.000 1.261 91 Q HN 0.613 nan 8.270 nan 0.000 0.444 92 N N 3.306 122.056 118.700 0.082 0.000 2.346 92 N HA 0.286 5.026 4.740 -0.000 0.000 0.289 92 N C -1.421 174.088 175.510 -0.002 0.000 1.027 92 N CA -0.257 52.832 53.050 0.065 0.000 0.864 92 N CB 2.071 40.641 38.487 0.138 0.000 1.370 92 N HN 0.392 nan 8.380 nan 0.000 0.481 93 V N 3.868 123.768 119.914 -0.022 0.000 2.427 93 V HA 0.056 4.176 4.120 -0.000 0.000 0.268 93 V C 0.934 177.022 176.094 -0.010 0.000 1.046 93 V CA -0.116 62.140 62.300 -0.074 0.000 0.970 93 V CB 1.045 32.823 31.823 -0.076 0.000 1.001 93 V HN 0.653 nan 8.190 nan 0.000 0.476 94 D N 4.040 124.431 120.400 -0.016 0.000 2.149 94 D HA 0.064 4.704 4.640 -0.000 0.000 0.201 94 D C 0.140 176.624 176.300 0.306 0.000 0.972 94 D CA 1.618 55.725 54.000 0.177 0.000 0.835 94 D CB 0.193 41.201 40.800 0.347 0.000 0.966 94 D HN 0.600 nan 8.370 nan 0.000 0.476 95 F N -2.995 117.005 119.950 0.084 0.000 2.746 95 F HA 0.471 4.998 4.527 -0.000 0.000 0.311 95 F C -1.824 174.034 175.800 0.095 0.000 1.135 95 F CA -1.328 56.726 58.000 0.090 0.000 0.954 95 F CB 1.067 40.132 39.000 0.108 0.000 1.276 95 F HN -0.378 nan 8.300 nan 0.000 0.440 96 V N 2.563 122.645 119.914 0.281 0.000 2.445 96 V HA 0.400 4.520 4.120 -0.000 0.000 0.283 96 V C -1.423 174.905 176.094 0.390 0.000 1.014 96 V CA -0.412 62.024 62.300 0.227 0.000 0.852 96 V CB 1.248 33.127 31.823 0.092 0.000 1.021 96 V HN 0.753 nan 8.190 nan 0.000 0.435 97 D N 3.657 124.374 120.400 0.529 0.000 2.185 97 D HA 0.567 5.207 4.640 -0.000 0.000 0.247 97 D C -0.588 175.978 176.300 0.444 0.000 1.027 97 D CA -0.315 53.950 54.000 0.441 0.000 0.861 97 D CB 2.905 43.934 40.800 0.382 0.000 1.202 97 D HN 0.405 nan 8.370 nan 0.000 0.453 98 L N 2.064 123.427 121.223 0.233 0.000 2.318 98 L HA 0.388 4.728 4.340 -0.000 0.000 0.277 98 L C -0.161 176.722 176.870 0.022 0.000 1.008 98 L CA 0.027 54.840 54.840 -0.044 0.000 0.846 98 L CB 0.514 42.477 42.059 -0.159 0.000 1.220 98 L HN 0.287 nan 8.230 nan 0.000 0.423 99 N N 3.267 122.023 118.700 0.093 0.000 2.184 99 N HA 0.237 4.977 4.740 -0.000 0.000 0.206 99 N C -0.382 175.133 175.510 0.009 0.000 1.151 99 N CA -0.045 53.020 53.050 0.025 0.000 0.878 99 N CB 0.401 38.827 38.487 -0.101 0.000 1.014 99 N HN 0.725 nan 8.380 nan 0.000 0.512 100 N N -1.239 117.462 118.700 0.001 0.000 2.451 100 N HA 0.022 4.762 4.740 -0.000 0.000 0.233 100 N C 0.539 176.007 175.510 -0.070 0.000 1.718 100 N CA -0.167 52.875 53.050 -0.014 0.000 1.506 100 N CB -0.010 38.495 38.487 0.031 0.000 1.111 100 N HN -0.034 nan 8.380 nan 0.000 1.023 101 G N 0.338 109.090 108.800 -0.079 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 -0.164 174.598 174.900 -0.230 0.000 1.007 101 G CA -0.040 44.977 45.100 -0.137 0.000 0.825 101 G HN 0.099 nan 8.290 nan 0.000 0.508 102 K N 0.040 120.315 120.400 -0.207 0.000 2.208 102 K HA 0.640 4.960 4.320 -0.000 0.000 0.247 102 K C -1.390 174.965 176.600 -0.408 0.000 0.953 102 K CA -0.746 55.394 56.287 -0.245 0.000 0.837 102 K CB 2.012 34.452 32.500 -0.101 0.000 1.131 102 K HN 0.017 nan 8.250 nan 0.000 0.431 103 F N 1.164 120.972 119.950 -0.238 0.000 2.450 103 F HA 0.360 4.887 4.527 -0.000 0.000 0.332 103 F C -0.509 174.933 175.800 -0.597 0.000 1.093 103 F CA -0.622 57.251 58.000 -0.213 0.000 1.003 103 F CB 0.989 39.927 39.000 -0.103 0.000 1.151 103 F HN 0.325 nan 8.300 nan 0.000 0.474 104 Y N 1.972 122.466 120.300 0.323 0.000 2.338 104 Y HA 0.611 5.161 4.550 -0.000 0.000 0.328 104 Y C -0.708 175.364 175.900 0.287 0.000 0.965 104 Y CA -1.093 57.191 58.100 0.307 0.000 1.208 104 Y CB 1.579 40.243 38.460 0.341 0.000 1.132 104 Y HN 0.191 nan 8.280 nan 0.000 0.469 105 V N 2.438 122.397 119.914 0.075 0.000 2.588 105 V HA 0.845 4.965 4.120 -0.000 0.000 0.304 105 V C 0.056 175.821 176.094 -0.548 0.000 1.042 105 V CA -0.894 61.203 62.300 -0.337 0.000 0.877 105 V CB 2.024 33.715 31.823 -0.220 0.000 0.996 105 V HN 0.885 nan 8.190 nan 0.000 0.425 106 G N 2.846 110.941 108.800 -1.174 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 -1.410 173.111 174.900 -0.632 0.000 1.328 106 G CA -0.476 44.227 45.100 -0.661 0.000 0.945 106 G HN 0.548 nan 8.290 nan 0.000 0.494 107 V N 1.538 120.944 119.914 -0.848 0.000 2.789 107 V HA 0.586 4.706 4.120 -0.000 0.000 0.311 107 V C 0.132 175.656 176.094 -0.950 0.000 1.073 107 V CA -0.830 61.067 62.300 -0.671 0.000 0.921 107 V CB 1.767 33.348 31.823 -0.404 0.000 1.009 107 V HN 1.162 nan 8.190 nan 0.000 0.426 108 C N 2.555 121.563 119.300 -0.487 0.000 2.529 108 C HA 1.032 5.492 4.460 -0.000 0.000 0.329 108 C C 0.018 174.872 174.990 -0.227 0.000 1.194 108 C CA -0.637 58.182 59.018 -0.332 0.000 1.779 108 C CB 0.702 28.410 27.740 -0.053 0.000 2.322 108 C HN 1.281 nan 8.230 nan 0.000 0.500 109 A N 1.721 124.362 122.820 -0.299 0.000 2.449 109 A HA 0.850 5.170 4.320 -0.000 0.000 0.302 109 A C -1.368 176.001 177.584 -0.358 0.000 1.048 109 A CA -0.351 51.580 52.037 -0.176 0.000 0.708 109 A CB 0.793 19.749 19.000 -0.073 0.000 1.274 109 A HN 0.808 nan 8.150 nan 0.000 0.410 110 F N 1.768 121.752 119.950 0.057 0.000 2.375 110 F HA 0.511 5.038 4.527 -0.000 0.000 0.361 110 F C 0.031 175.882 175.800 0.086 0.000 1.117 110 F CA -0.518 57.525 58.000 0.072 0.000 1.037 110 F CB 2.062 41.100 39.000 0.062 0.000 1.192 110 F HN 0.265 nan 8.300 nan 0.000 0.452 111 V N 4.422 124.458 119.914 0.203 0.000 2.417 111 V HA 0.484 4.604 4.120 -0.000 0.000 0.291 111 V C -0.150 176.086 176.094 0.237 0.000 1.024 111 V CA -0.943 61.486 62.300 0.215 0.000 0.861 111 V CB 1.734 33.676 31.823 0.197 0.000 0.985 111 V HN 0.637 nan 8.190 nan 0.000 0.436 112 R N 3.087 123.730 120.500 0.239 0.000 2.295 112 R HA 0.684 5.024 4.340 -0.000 0.000 0.324 112 R C -1.098 175.384 176.300 0.303 0.000 0.968 112 R CA -0.320 55.926 56.100 0.243 0.000 0.837 112 R CB 1.788 32.187 30.300 0.164 0.000 1.133 112 R HN 0.601 nan 8.270 nan 0.000 0.450 113 V N 4.044 124.178 119.914 0.365 0.000 2.547 113 V HA 0.455 4.575 4.120 -0.000 0.000 0.299 113 V C -1.020 175.354 176.094 0.466 0.000 1.040 113 V CA -0.346 62.232 62.300 0.462 0.000 0.913 113 V CB 1.816 33.960 31.823 0.536 0.000 0.992 113 V HN 0.880 nan 8.190 nan 0.000 0.449 114 Q N 3.793 123.870 119.800 0.461 0.000 2.389 114 Q HA 0.538 4.877 4.340 -0.000 0.000 0.277 114 Q C -2.029 174.226 176.000 0.425 0.000 1.082 114 Q CA -0.845 55.222 55.803 0.440 0.000 0.810 114 Q CB 2.207 31.188 28.738 0.406 0.000 1.374 114 Q HN 0.718 nan 8.270 nan 0.000 0.422 115 L N 2.539 123.890 121.223 0.214 0.000 2.387 115 L HA 0.321 4.661 4.340 -0.000 0.000 0.266 115 L C 1.202 177.854 176.870 -0.364 0.000 1.059 115 L CA 0.135 54.975 54.840 0.001 0.000 0.801 115 L CB 1.122 43.140 42.059 -0.069 0.000 1.223 115 L HN 0.764 nan 8.230 nan 0.000 0.456 116 K N -0.904 119.150 120.400 -0.577 0.000 2.442 116 K HA -0.172 4.148 4.320 -0.000 0.000 0.198 116 K C 0.767 176.946 176.600 -0.702 0.000 1.044 116 K CA 1.365 56.990 56.287 -1.104 0.000 0.948 116 K CB -0.038 32.122 32.500 -0.566 0.000 0.762 116 K HN 0.478 nan 8.250 nan 0.000 0.472 117 D N 0.400 120.541 120.400 -0.431 0.000 2.144 117 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 117 D C 1.424 177.640 176.300 -0.140 0.000 0.978 117 D CA 1.992 55.859 54.000 -0.220 0.000 0.833 117 D CB 0.073 40.914 40.800 0.068 0.000 0.961 117 D HN 0.497 nan 8.370 nan 0.000 0.470 118 G N -0.724 107.996 108.800 -0.132 0.000 2.238 118 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.217 118 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.217 118 G C 0.432 175.431 174.900 0.165 0.000 0.996 118 G CA 0.537 45.634 45.100 -0.004 0.000 0.632 118 G HN 0.640 nan 8.290 nan 0.000 0.503 119 S N 0.320 116.087 115.700 0.112 0.000 2.576 119 S HA 0.639 5.109 4.470 -0.000 0.000 0.272 119 S C -0.157 174.522 174.600 0.132 0.000 1.352 119 S CA 0.731 58.962 58.200 0.051 0.000 1.021 119 S CB 1.037 64.260 63.200 0.038 0.000 0.887 119 S HN 1.953 nan 8.310 nan 0.000 0.542 120 Y N -2.566 117.650 120.300 -0.141 0.000 2.677 120 Y HA 0.723 5.273 4.550 -0.000 0.000 0.334 120 Y C -1.253 174.352 175.900 -0.491 0.000 1.196 120 Y CA -1.379 56.643 58.100 -0.130 0.000 1.059 120 Y CB 0.707 39.165 38.460 -0.003 0.000 1.315 120 Y HN 0.850 nan 8.280 nan 0.000 0.455 121 H N 0.007 119.155 119.070 0.131 0.000 2.974 121 H HA 0.519 5.075 4.556 -0.000 0.000 0.366 121 H C -1.671 173.748 175.328 0.151 0.000 1.155 121 H CA -0.946 55.101 56.048 -0.001 0.000 1.186 121 H CB 2.572 32.164 29.762 -0.283 0.000 1.799 121 H HN 0.786 nan 8.280 nan 0.000 0.541 122 E N 2.276 122.643 120.200 0.278 0.000 2.266 122 E HA 0.347 4.697 4.350 -0.000 0.000 0.268 122 E C -1.497 175.220 176.600 0.195 0.000 0.879 122 E CA -0.710 55.835 56.400 0.243 0.000 0.762 122 E CB 2.109 31.957 29.700 0.246 0.000 1.199 122 E HN 0.546 nan 8.360 nan 0.000 0.422 123 D N 1.493 121.999 120.400 0.178 0.000 2.643 123 D HA 0.337 4.977 4.640 -0.000 0.000 0.283 123 D C -1.249 175.088 176.300 0.061 0.000 1.242 123 D CA -0.400 53.674 54.000 0.124 0.000 0.863 123 D CB 2.237 43.076 40.800 0.065 0.000 1.382 123 D HN 0.247 nan 8.370 nan 0.000 0.444 124 V N -0.443 119.445 119.914 -0.043 0.000 2.612 124 V HA 0.937 5.057 4.120 -0.000 0.000 0.301 124 V C 0.767 176.775 176.094 -0.145 0.000 1.046 124 V CA -0.637 61.486 62.300 -0.294 0.000 0.946 124 V CB 1.280 32.895 31.823 -0.346 0.000 1.003 124 V HN 0.567 nan 8.190 nan 0.000 0.459 125 G N 1.067 109.764 108.800 -0.171 0.000 2.498 125 G HA2 0.644 4.604 3.960 -0.000 0.000 0.312 125 G HA3 0.644 4.604 3.960 -0.000 0.000 0.312 125 G C -2.154 172.735 174.900 -0.017 0.000 1.230 125 G CA -0.621 44.445 45.100 -0.057 0.000 0.968 125 G HN 0.615 nan 8.290 nan 0.000 0.481 126 Y N -0.552 119.689 120.300 -0.098 0.000 2.536 126 Y HA 0.667 5.217 4.550 -0.000 0.000 0.347 126 Y C 0.310 176.170 175.900 -0.067 0.000 1.000 126 Y CA -0.507 57.543 58.100 -0.083 0.000 1.051 126 Y CB 2.693 41.120 38.460 -0.055 0.000 1.259 126 Y HN 0.790 nan 8.280 nan 0.000 0.468 127 G N 2.382 110.949 108.800 -0.389 0.000 2.643 127 G HA2 0.601 4.561 3.960 -0.000 0.000 0.305 127 G HA3 0.601 4.561 3.960 -0.000 0.000 0.305 127 G C -2.189 172.608 174.900 -0.171 0.000 1.387 127 G CA -0.632 44.345 45.100 -0.206 0.000 0.982 127 G HN 0.534 nan 8.290 nan 0.000 0.501 128 V N 0.595 120.491 119.914 -0.030 0.000 2.823 128 V HA 0.818 4.938 4.120 -0.000 0.000 0.312 128 V C -0.184 175.903 176.094 -0.013 0.000 1.072 128 V CA -0.866 61.445 62.300 0.018 0.000 0.937 128 V CB 2.141 34.042 31.823 0.131 0.000 1.013 128 V HN 0.785 nan 8.190 nan 0.000 0.430 129 S N 2.930 118.618 115.700 -0.018 0.000 2.776 129 S HA 0.539 5.009 4.470 -0.000 0.000 0.284 129 S C -1.121 173.455 174.600 -0.040 0.000 1.160 129 S CA -0.539 57.639 58.200 -0.036 0.000 1.051 129 S CB 0.850 64.007 63.200 -0.071 0.000 1.037 129 S HN 0.817 nan 8.310 nan 0.000 0.485 130 E N 2.102 122.277 120.200 -0.042 0.000 2.224 130 E HA 0.580 4.930 4.350 -0.000 0.000 0.265 130 E C 0.625 177.091 176.600 -0.223 0.000 0.878 130 E CA -0.469 55.844 56.400 -0.144 0.000 0.759 130 E CB 1.660 31.472 29.700 0.188 0.000 1.164 130 E HN 0.928 nan 8.360 nan 0.000 0.414 131 G N 2.624 111.097 108.800 -0.545 0.000 2.254 131 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.225 131 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.225 131 G C 0.305 175.124 174.900 -0.136 0.000 1.003 131 G CA -0.357 44.593 45.100 -0.249 0.000 0.622 131 G HN 0.388 nan 8.290 nan 0.000 0.507 132 L N 0.284 121.450 121.223 -0.096 0.000 2.476 132 L HA 0.365 4.705 4.340 -0.000 0.000 0.264 132 L C 1.734 178.647 176.870 0.071 0.000 1.224 132 L CA 0.017 54.855 54.840 -0.004 0.000 0.821 132 L CB 0.388 42.453 42.059 0.009 0.000 1.101 132 L HN 0.046 nan 8.230 nan 0.000 0.488 133 K N -0.136 120.322 120.400 0.096 0.000 2.354 133 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 133 K C 0.487 177.270 176.600 0.305 0.000 1.038 133 K CA 0.051 56.428 56.287 0.150 0.000 1.052 133 K CB 0.671 33.211 32.500 0.066 0.000 0.861 133 K HN 0.482 nan 8.250 nan 0.000 0.535 134 S N 1.599 117.411 115.700 0.187 0.000 2.452 134 S HA 0.120 4.590 4.470 -0.000 0.000 0.284 134 S C 0.898 175.440 174.600 -0.097 0.000 1.171 134 S CA -0.421 57.828 58.200 0.082 0.000 1.064 134 S CB 1.254 64.461 63.200 0.012 0.000 0.967 134 S HN 0.154 nan 8.310 nan 0.000 0.484 135 K N 4.290 124.448 120.400 -0.404 0.000 2.001 135 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 135 K C 2.134 178.478 176.600 -0.427 0.000 1.048 135 K CA 1.390 57.114 56.287 -0.938 0.000 0.932 135 K CB -0.518 31.387 32.500 -0.991 0.000 0.715 135 K HN 0.760 nan 8.250 nan 0.000 0.437 136 A N 1.618 124.284 122.820 -0.256 0.000 1.873 136 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 136 A C 2.071 179.576 177.584 -0.131 0.000 1.193 136 A CA 1.364 53.304 52.037 -0.161 0.000 0.629 136 A CB -0.700 18.238 19.000 -0.104 0.000 0.826 136 A HN 0.303 nan 8.150 nan 0.000 0.447 137 L N -0.125 121.035 121.223 -0.105 0.000 2.131 137 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 137 L C 2.717 179.534 176.870 -0.089 0.000 1.092 137 L CA 2.029 56.824 54.840 -0.075 0.000 0.759 137 L CB -1.501 40.531 42.059 -0.044 0.000 0.903 137 L HN 0.379 nan 8.230 nan 0.000 0.435 138 S N -0.237 115.390 115.700 -0.121 0.000 2.355 138 S HA -0.109 4.360 4.470 -0.000 0.000 0.222 138 S C 1.895 176.411 174.600 -0.141 0.000 1.031 138 S CA 0.659 58.785 58.200 -0.122 0.000 0.993 138 S CB -0.093 63.025 63.200 -0.137 0.000 0.859 138 S HN 0.189 nan 8.310 nan 0.000 0.453 139 L N 1.999 123.118 121.223 -0.172 0.000 2.046 139 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 139 L C 2.463 179.259 176.870 -0.123 0.000 1.077 139 L CA 1.750 56.495 54.840 -0.158 0.000 0.747 139 L CB -1.294 40.669 42.059 -0.161 0.000 0.896 139 L HN 0.437 nan 8.230 nan 0.000 0.432 140 E N -0.241 119.897 120.200 -0.104 0.000 2.058 140 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 140 E C 2.276 178.834 176.600 -0.071 0.000 0.997 140 E CA 1.607 57.961 56.400 -0.077 0.000 0.801 140 E CB -0.065 29.597 29.700 -0.062 0.000 0.746 140 E HN 0.407 nan 8.360 nan 0.000 0.450 141 K N 0.067 120.423 120.400 -0.073 0.000 2.026 141 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 141 K C 2.083 178.635 176.600 -0.080 0.000 1.048 141 K CA 1.310 57.559 56.287 -0.063 0.000 0.929 141 K CB -0.238 32.229 32.500 -0.056 0.000 0.713 141 K HN 0.187 nan 8.250 nan 0.000 0.439 142 A N 1.418 124.171 122.820 -0.111 0.000 1.930 142 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 142 A C 2.060 179.548 177.584 -0.161 0.000 1.175 142 A CA 1.173 53.119 52.037 -0.151 0.000 0.627 142 A CB -0.361 18.517 19.000 -0.204 0.000 0.815 142 A HN 0.335 nan 8.150 nan 0.000 0.443 143 R N -0.073 120.347 120.500 -0.133 0.000 2.062 143 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 143 R C 2.150 178.403 176.300 -0.079 0.000 1.128 143 R CA 1.464 57.496 56.100 -0.114 0.000 0.960 143 R CB -0.327 29.920 30.300 -0.089 0.000 0.855 143 R HN 0.465 nan 8.270 nan 0.000 0.432 144 K N 0.990 121.355 120.400 -0.058 0.000 2.057 144 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 144 K C 2.016 178.600 176.600 -0.026 0.000 1.049 144 K CA 1.509 57.779 56.287 -0.028 0.000 0.931 144 K CB -0.050 32.440 32.500 -0.016 0.000 0.714 144 K HN 0.295 nan 8.250 nan 0.000 0.440 145 E N 0.518 120.690 120.200 -0.047 0.000 2.106 145 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 145 E C 2.060 178.628 176.600 -0.053 0.000 0.984 145 E CA 0.803 57.178 56.400 -0.042 0.000 0.806 145 E CB -0.067 29.602 29.700 -0.051 0.000 0.750 145 E HN 0.320 nan 8.360 nan 0.000 0.458 146 A N 0.980 123.741 122.820 -0.098 0.000 1.883 146 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 146 A C 2.506 180.052 177.584 -0.063 0.000 1.186 146 A CA 1.355 53.319 52.037 -0.123 0.000 0.624 146 A CB -0.789 18.084 19.000 -0.212 0.000 0.822 146 A HN 0.118 nan 8.150 nan 0.000 0.444 147 V N -0.339 119.557 119.914 -0.031 0.000 2.255 147 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 147 V C 2.763 178.882 176.094 0.041 0.000 1.051 147 V CA 2.572 64.885 62.300 0.023 0.000 1.018 147 V CB -1.344 30.510 31.823 0.051 0.000 0.641 147 V HN 0.614 nan 8.190 nan 0.000 0.445 148 T N -0.636 113.938 114.554 0.034 0.000 2.746 148 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 148 T C 1.732 176.448 174.700 0.026 0.000 1.039 148 T CA 1.813 63.937 62.100 0.039 0.000 1.142 148 T CB -0.398 68.497 68.868 0.045 0.000 0.866 148 T HN 0.567 nan 8.240 nan 0.000 0.444 149 D N 0.701 121.107 120.400 0.010 0.000 2.117 149 D HA -0.044 4.596 4.640 -0.000 0.000 0.197 149 D C 2.308 178.614 176.300 0.010 0.000 0.987 149 D CA 1.381 55.385 54.000 0.008 0.000 0.829 149 D CB -0.622 40.178 40.800 0.000 0.000 0.961 149 D HN 0.393 nan 8.370 nan 0.000 0.460 150 G N 0.169 108.972 108.800 0.005 0.000 2.408 150 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 150 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 150 G C 1.529 176.458 174.900 0.050 0.000 1.150 150 G CA 0.815 45.922 45.100 0.012 0.000 0.776 150 G HN 0.356 nan 8.290 nan 0.000 0.542 151 L N 0.690 121.945 121.223 0.053 0.000 2.046 151 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 151 L C 2.613 179.503 176.870 0.033 0.000 1.077 151 L CA 1.973 56.838 54.840 0.043 0.000 0.747 151 L CB -0.532 41.500 42.059 -0.045 0.000 0.896 151 L HN 0.122 nan 8.230 nan 0.000 0.432 152 K N -0.697 119.715 120.400 0.020 0.000 2.057 152 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 152 K C 2.185 178.794 176.600 0.016 0.000 1.049 152 K CA 1.628 57.923 56.287 0.012 0.000 0.931 152 K CB -0.182 32.330 32.500 0.020 0.000 0.714 152 K HN 0.372 nan 8.250 nan 0.000 0.440 153 R N 0.456 120.967 120.500 0.019 0.000 2.075 153 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 153 R C 2.431 178.737 176.300 0.010 0.000 1.126 153 R CA 1.145 57.250 56.100 0.008 0.000 0.963 153 R CB -0.367 29.937 30.300 0.007 0.000 0.858 153 R HN 0.172 nan 8.270 nan 0.000 0.435 154 A N 1.388 124.239 122.820 0.052 0.000 1.877 154 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 154 A C 2.032 179.660 177.584 0.074 0.000 1.186 154 A CA 1.141 53.228 52.037 0.083 0.000 0.620 154 A CB -0.465 18.637 19.000 0.169 0.000 0.822 154 A HN 0.101 nan 8.150 nan 0.000 0.443 155 L N 0.129 121.429 121.223 0.129 0.000 2.079 155 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 155 L C 2.552 179.502 176.870 0.133 0.000 1.081 155 L CA 1.648 56.618 54.840 0.216 0.000 0.752 155 L CB -1.129 40.982 42.059 0.087 0.000 0.896 155 L HN 0.406 nan 8.230 nan 0.000 0.433 156 R N -1.141 119.362 120.500 0.006 0.000 2.117 156 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 156 R C 2.182 178.409 176.300 -0.122 0.000 1.143 156 R CA 1.517 57.586 56.100 -0.052 0.000 0.968 156 R CB -0.622 29.634 30.300 -0.073 0.000 0.863 156 R HN 0.330 nan 8.270 nan 0.000 0.444 157 S N 0.644 116.182 115.700 -0.270 0.000 2.420 157 S HA -0.133 4.337 4.470 -0.000 0.000 0.237 157 S C 1.467 175.736 174.600 -0.552 0.000 1.023 157 S CA 1.280 59.126 58.200 -0.590 0.000 0.991 157 S CB -0.266 62.221 63.200 -1.188 0.000 0.792 157 S HN 0.273 nan 8.310 nan 0.000 0.488 158 F N 1.259 121.135 119.950 -0.123 0.000 2.558 158 F HA 0.282 4.809 4.527 -0.000 0.000 0.298 158 F C 1.592 177.380 175.800 -0.020 0.000 1.119 158 F CA 0.482 58.495 58.000 0.021 0.000 1.451 158 F CB 0.087 39.201 39.000 0.190 0.000 1.091 158 F HN 0.343 nan 8.300 nan 0.000 0.563 159 G N -0.809 108.031 108.800 0.068 0.000 2.356 159 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.300 159 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.300 159 G C -0.199 174.655 174.900 -0.077 0.000 1.331 159 G CA -0.601 44.492 45.100 -0.012 0.000 0.905 159 G HN -0.165 nan 8.290 nan 0.000 0.587 160 N N 0.019 118.651 118.700 -0.114 0.000 2.069 160 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 160 N C 2.652 178.041 175.510 -0.202 0.000 1.031 160 N CA 1.924 54.869 53.050 -0.176 0.000 0.852 160 N CB -0.502 37.875 38.487 -0.183 0.000 1.018 160 N HN 0.895 nan 8.380 nan 0.000 0.423 161 A N 0.715 123.424 122.820 -0.185 0.000 2.084 161 A HA -0.084 4.236 4.320 -0.000 0.000 0.221 161 A C 1.710 179.140 177.584 -0.257 0.000 1.161 161 A CA 0.977 52.873 52.037 -0.235 0.000 0.653 161 A CB -0.209 18.658 19.000 -0.222 0.000 0.802 161 A HN 0.172 nan 8.150 nan 0.000 0.457 162 L N -1.915 119.201 121.223 -0.178 0.000 2.769 162 L HA 0.281 4.621 4.340 -0.000 0.000 0.240 162 L C 1.433 178.225 176.870 -0.130 0.000 1.163 162 L CA 1.294 56.044 54.840 -0.150 0.000 0.962 162 L CB -0.499 41.538 42.059 -0.036 0.000 1.258 162 L HN 0.618 nan 8.230 nan 0.000 0.513 163 G N -0.024 108.677 108.800 -0.165 0.000 2.229 163 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.189 163 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.189 163 G C 1.007 175.820 174.900 -0.146 0.000 1.000 163 G CA 0.276 45.289 45.100 -0.144 0.000 0.663 163 G HN 0.359 nan 8.290 nan 0.000 0.493 164 N N 0.520 119.131 118.700 -0.148 0.000 2.443 164 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 164 N C 2.473 177.869 175.510 -0.190 0.000 1.037 164 N CA 1.913 54.878 53.050 -0.142 0.000 0.896 164 N CB -0.284 38.128 38.487 -0.125 0.000 0.959 164 N HN 0.816 nan 8.380 nan 0.000 0.442 165 C N -0.474 118.640 119.300 -0.310 0.000 2.466 165 C HA 0.119 4.579 4.460 -0.000 0.000 0.278 165 C C 2.478 177.229 174.990 -0.398 0.000 1.288 165 C CA -0.509 58.214 59.018 -0.491 0.000 1.722 165 C CB -1.436 25.734 27.740 -0.951 0.000 2.017 165 C HN 0.347 nan 8.230 nan 0.000 0.488 166 I N 2.585 122.983 120.570 -0.286 0.000 2.354 166 I HA -0.180 3.990 4.170 -0.000 0.000 0.258 166 I C 1.876 178.037 176.117 0.073 0.000 1.111 166 I CA 1.961 63.246 61.300 -0.025 0.000 1.390 166 I CB -0.397 37.602 38.000 -0.002 0.000 1.072 166 I HN 0.566 nan 8.210 nan 0.000 0.441 167 L N -1.762 119.474 121.223 0.022 0.000 2.808 167 L HA 0.360 4.700 4.340 -0.000 0.000 0.246 167 L C 0.413 177.313 176.870 0.051 0.000 1.153 167 L CA 0.043 54.910 54.840 0.045 0.000 0.956 167 L CB -1.364 40.706 42.059 0.018 0.000 1.270 167 L HN -0.015 nan 8.230 nan 0.000 0.528 168 D N 1.944 122.381 120.400 0.062 0.000 2.374 168 D HA 0.095 4.735 4.640 -0.000 0.000 0.240 168 D C 1.057 177.431 176.300 0.123 0.000 1.229 168 D CA 0.192 54.235 54.000 0.072 0.000 0.895 168 D CB 1.138 41.967 40.800 0.048 0.000 1.046 168 D HN 0.156 nan 8.370 nan 0.000 0.498 169 K N 2.176 122.622 120.400 0.076 0.000 2.228 169 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 169 K C 0.957 177.591 176.600 0.056 0.000 1.045 169 K CA 1.226 57.549 56.287 0.061 0.000 0.931 169 K CB 0.240 32.762 32.500 0.036 0.000 0.727 169 K HN 0.471 nan 8.250 nan 0.000 0.458 170 D N -0.358 120.081 120.400 0.066 0.000 2.234 170 D HA -0.134 4.506 4.640 -0.000 0.000 0.205 170 D C 1.683 178.023 176.300 0.067 0.000 0.962 170 D CA 0.847 54.878 54.000 0.051 0.000 0.855 170 D CB -0.044 40.785 40.800 0.048 0.000 0.951 170 D HN 0.261 nan 8.370 nan 0.000 0.500 171 Y N 1.718 122.013 120.300 -0.008 0.000 2.184 171 Y HA -0.063 4.487 4.550 -0.000 0.000 0.290 171 Y C 2.170 178.067 175.900 -0.006 0.000 1.129 171 Y CA 1.037 59.132 58.100 -0.009 0.000 1.144 171 Y CB -0.455 37.997 38.460 -0.013 0.000 0.995 171 Y HN -0.173 nan 8.280 nan 0.000 0.513 172 L N 0.118 121.303 121.223 -0.063 0.000 2.042 172 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 172 L C 2.758 179.534 176.870 -0.156 0.000 1.076 172 L CA 1.872 56.623 54.840 -0.148 0.000 0.749 172 L CB -0.591 41.476 42.059 0.013 0.000 0.893 172 L HN 0.173 nan 8.230 nan 0.000 0.432 173 R N 0.060 120.510 120.500 -0.083 0.000 2.080 173 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 173 R C 2.574 178.819 176.300 -0.092 0.000 1.137 173 R CA 1.949 58.010 56.100 -0.064 0.000 0.943 173 R CB -0.307 29.975 30.300 -0.030 0.000 0.846 173 R HN 0.348 nan 8.270 nan 0.000 0.431 174 S N -0.288 115.345 115.700 -0.110 0.000 2.515 174 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 174 S C 1.854 176.356 174.600 -0.163 0.000 0.987 174 S CA 0.471 58.605 58.200 -0.110 0.000 0.936 174 S CB -0.090 63.063 63.200 -0.077 0.000 0.766 174 S HN 0.398 nan 8.310 nan 0.000 0.528 175 L N 1.083 122.149 121.223 -0.262 0.000 2.131 175 L HA 0.054 4.394 4.340 -0.000 0.000 0.206 175 L C 2.508 179.284 176.870 -0.156 0.000 1.087 175 L CA 0.797 55.471 54.840 -0.276 0.000 0.767 175 L CB -0.499 41.303 42.059 -0.428 0.000 0.917 175 L HN 0.405 nan 8.230 nan 0.000 0.441 176 N N 0.564 119.188 118.700 -0.126 0.000 2.223 176 N HA -0.171 4.569 4.740 -0.000 0.000 0.185 176 N C 1.049 176.522 175.510 -0.061 0.000 1.016 176 N CA 1.038 54.041 53.050 -0.078 0.000 0.863 176 N CB 0.068 38.518 38.487 -0.060 0.000 0.983 176 N HN 0.325 nan 8.380 nan 0.000 0.429 177 K N 0.564 120.925 120.400 -0.064 0.000 2.591 177 K HA 0.164 4.484 4.320 -0.000 0.000 0.197 177 K C -0.031 176.541 176.600 -0.047 0.000 1.026 177 K CA 0.226 56.484 56.287 -0.047 0.000 1.127 177 K CB 0.323 32.797 32.500 -0.043 0.000 0.871 177 K HN 0.118 nan 8.250 nan 0.000 0.507 178 L N 1.564 122.754 121.223 -0.055 0.000 2.388 178 L HA 0.406 4.746 4.340 -0.000 0.000 0.264 178 L C -2.238 174.606 176.870 -0.043 0.000 0.998 178 L CA -2.467 52.344 54.840 -0.048 0.000 0.817 178 L CB 2.047 44.072 42.059 -0.057 0.000 1.338 178 L HN -0.035 nan 8.230 nan 0.000 0.414 179 P HA 0.069 nan 4.420 nan 0.000 0.265 179 P C -0.260 177.019 177.300 -0.035 0.000 1.187 179 P CA 0.023 63.105 63.100 -0.030 0.000 0.766 179 P CB 0.750 32.435 31.700 -0.026 0.000 0.820 180 R N 1.452 121.933 120.500 -0.032 0.000 3.380 180 R HA 0.049 4.389 4.340 -0.000 0.000 0.179 180 R C 0.558 176.836 176.300 -0.036 0.000 0.819 180 R CA 0.253 56.333 56.100 -0.035 0.000 1.282 180 R CB -0.293 29.990 30.300 -0.028 0.000 0.641 180 R HN 0.464 nan 8.270 nan 0.000 0.478 181 Q N 1.123 120.900 119.800 -0.038 0.000 2.350 181 Q HA 0.263 4.603 4.340 -0.000 0.000 0.255 181 Q C -1.255 174.723 176.000 -0.036 0.000 0.951 181 Q CA -0.411 55.367 55.803 -0.042 0.000 0.751 181 Q CB 0.906 29.610 28.738 -0.055 0.000 1.296 181 Q HN 0.535 nan 8.270 nan 0.000 0.453 182 L N 1.622 122.827 121.223 -0.030 0.000 2.421 182 L HA 0.792 5.132 4.340 -0.000 0.000 0.263 182 L C -1.828 175.027 176.870 -0.024 0.000 1.122 182 L CA -2.095 52.730 54.840 -0.024 0.000 0.804 182 L CB -0.115 41.933 42.059 -0.019 0.000 1.150 182 L HN 0.497 nan 8.230 nan 0.000 0.457 183 P HA 0.124 nan 4.420 nan 0.000 0.260 183 P C -0.731 176.558 177.300 -0.017 0.000 1.185 183 P CA 0.333 63.424 63.100 -0.015 0.000 0.763 183 P CB 0.685 32.380 31.700 -0.009 0.000 0.776 184 L N 3.258 124.469 121.223 -0.020 0.000 2.334 184 L HA 0.321 4.661 4.340 -0.000 0.000 0.275 184 L C 0.981 177.842 176.870 -0.016 0.000 1.036 184 L CA -1.019 53.809 54.840 -0.020 0.000 0.807 184 L CB 1.144 43.186 42.059 -0.028 0.000 1.231 184 L HN 0.287 nan 8.230 nan 0.000 0.438 185 E N 2.104 122.295 120.200 -0.014 0.000 2.301 185 E HA 0.343 4.693 4.350 -0.000 0.000 0.275 185 E C -0.663 175.930 176.600 -0.012 0.000 1.030 185 E CA -0.521 55.872 56.400 -0.012 0.000 0.852 185 E CB 1.869 31.563 29.700 -0.010 0.000 1.060 185 E HN 0.150 nan 8.360 nan 0.000 0.401 186 V N 1.600 121.507 119.914 -0.011 0.000 2.472 186 V HA 0.073 4.193 4.120 -0.000 0.000 0.290 186 V C 0.373 176.462 176.094 -0.008 0.000 1.037 186 V CA -0.859 61.435 62.300 -0.010 0.000 0.908 186 V CB 1.629 33.445 31.823 -0.011 0.000 0.985 186 V HN 0.541 nan 8.190 nan 0.000 0.454 187 D N 3.605 124.001 120.400 -0.007 0.000 2.608 187 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 187 D C 1.044 177.342 176.300 -0.004 0.000 1.123 187 D CA 0.089 54.086 54.000 -0.005 0.000 1.030 187 D CB 0.137 40.935 40.800 -0.004 0.000 1.093 187 D HN 0.533 nan 8.370 nan 0.000 0.497 188 L N 1.573 122.793 121.223 -0.005 0.000 2.721 188 L HA -0.091 4.249 4.340 -0.000 0.000 0.241 188 L C 2.069 178.937 176.870 -0.003 0.000 1.168 188 L CA 0.238 55.075 54.840 -0.004 0.000 0.866 188 L CB -0.488 41.567 42.059 -0.006 0.000 0.996 188 L HN 0.212 nan 8.230 nan 0.000 0.451 189 T N -0.221 114.331 114.554 -0.003 0.000 2.665 189 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 189 T C 1.414 176.113 174.700 -0.002 0.000 1.035 189 T CA 1.463 63.561 62.100 -0.002 0.000 1.151 189 T CB -0.050 68.817 68.868 -0.002 0.000 0.862 189 T HN 0.318 nan 8.240 nan 0.000 0.438 190 K N 1.235 121.635 120.400 -0.001 0.000 2.811 190 K HA 0.504 4.824 4.320 -0.000 0.000 0.217 190 K C -0.154 176.446 176.600 -0.000 0.000 1.115 190 K CA -0.493 55.794 56.287 -0.000 0.000 1.179 190 K CB 0.541 33.042 32.500 0.001 0.000 0.994 190 K HN 0.235 nan 8.250 nan 0.000 0.464 191 A N 1.518 124.337 122.820 -0.002 0.000 2.407 191 A HA 0.090 4.410 4.320 -0.000 0.000 0.248 191 A C 0.005 177.588 177.584 -0.003 0.000 1.082 191 A CA -0.208 51.828 52.037 -0.002 0.000 0.785 191 A CB 0.262 19.260 19.000 -0.003 0.000 1.020 191 A HN 0.337 nan 8.150 nan 0.000 0.489 192 K N 1.145 121.543 120.400 -0.003 0.000 2.447 192 K HA 0.125 4.445 4.320 -0.000 0.000 0.281 192 K C 0.484 177.080 176.600 -0.005 0.000 1.031 192 K CA 0.268 56.553 56.287 -0.005 0.000 1.019 192 K CB 0.210 32.707 32.500 -0.006 0.000 0.918 192 K HN 0.736 nan 8.250 nan 0.000 0.476 193 R N 2.332 122.829 120.500 -0.006 0.000 2.487 193 R HA 0.105 4.445 4.340 -0.000 0.000 0.272 193 R C -0.047 176.250 176.300 -0.006 0.000 0.928 193 R CA 0.009 56.106 56.100 -0.006 0.000 1.077 193 R CB 0.909 31.206 30.300 -0.005 0.000 1.265 193 R HN 0.605 nan 8.270 nan 0.000 0.537 194 Q N -0.465 119.330 119.800 -0.007 0.000 2.423 194 Q HA 0.179 4.519 4.340 -0.000 0.000 0.278 194 Q C -0.574 175.421 176.000 -0.009 0.000 1.097 194 Q CA -0.731 55.067 55.803 -0.008 0.000 0.809 194 Q CB 2.182 30.916 28.738 -0.007 0.000 1.391 194 Q HN -0.098 nan 8.270 nan 0.000 0.428 195 D N 0.258 120.653 120.400 -0.009 0.000 2.117 195 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 195 D C 0.665 176.958 176.300 -0.011 0.000 0.982 195 D CA 0.707 54.701 54.000 -0.011 0.000 0.828 195 D CB 0.202 40.996 40.800 -0.010 0.000 0.967 195 D HN 0.255 nan 8.370 nan 0.000 0.464 196 L N 1.599 122.816 121.223 -0.010 0.000 2.543 196 L HA -0.075 4.265 4.340 -0.000 0.000 0.285 196 L C 0.238 177.102 176.870 -0.010 0.000 1.236 196 L CA 1.175 56.010 54.840 -0.010 0.000 0.871 196 L CB 0.336 42.389 42.059 -0.009 0.000 1.121 196 L HN 0.036 nan 8.230 nan 0.000 0.501 197 E N 5.527 125.722 120.200 -0.009 0.000 3.386 197 E HA 0.202 4.552 4.350 -0.000 0.000 0.236 197 E C -1.868 174.730 176.600 -0.003 0.000 1.227 197 E CA -1.453 54.942 56.400 -0.009 0.000 0.970 197 E CB 1.082 30.773 29.700 -0.015 0.000 1.343 197 E HN 0.411 nan 8.360 nan 0.000 0.397 198 P HA -0.321 nan 4.420 nan 0.000 0.221 198 P C 1.636 178.941 177.300 0.008 0.000 1.160 198 P CA 2.226 65.326 63.100 -0.000 0.000 0.933 198 P CB 0.168 31.866 31.700 -0.003 0.000 0.793 199 S N -1.205 114.500 115.700 0.009 0.000 2.365 199 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 199 S C 2.066 176.679 174.600 0.022 0.000 1.039 199 S CA 1.837 60.047 58.200 0.016 0.000 1.033 199 S CB -1.798 61.409 63.200 0.012 0.000 0.887 199 S HN -0.027 nan 8.310 nan 0.000 0.447 200 V N 2.204 122.126 119.914 0.013 0.000 2.295 200 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 200 V C 2.970 179.083 176.094 0.031 0.000 1.049 200 V CA 2.271 64.579 62.300 0.015 0.000 1.024 200 V CB -0.903 30.916 31.823 -0.006 0.000 0.648 200 V HN 0.424 nan 8.190 nan 0.000 0.447 201 E N 0.174 120.392 120.200 0.030 0.000 2.110 201 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 201 E C 2.145 178.793 176.600 0.081 0.000 0.988 201 E CA 1.484 57.912 56.400 0.047 0.000 0.804 201 E CB -0.162 29.551 29.700 0.022 0.000 0.745 201 E HN 0.659 nan 8.360 nan 0.000 0.458 202 E N -0.380 119.859 120.200 0.065 0.000 2.001 202 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 202 E C 2.039 178.711 176.600 0.120 0.000 1.002 202 E CA 0.941 57.397 56.400 0.094 0.000 0.819 202 E CB -0.298 29.439 29.700 0.061 0.000 0.769 202 E HN 0.304 nan 8.360 nan 0.000 0.454 203 A N 1.639 124.506 122.820 0.077 0.000 1.929 203 A HA -0.309 4.011 4.320 -0.000 0.000 0.221 203 A C 2.109 179.733 177.584 0.067 0.000 1.211 203 A CA 2.068 54.145 52.037 0.065 0.000 0.657 203 A CB -0.737 18.294 19.000 0.052 0.000 0.827 203 A HN 0.138 nan 8.150 nan 0.000 0.462 204 R N -2.490 118.055 120.500 0.075 0.000 2.189 204 R HA -0.139 4.201 4.340 -0.000 0.000 0.223 204 R C 1.940 178.287 176.300 0.077 0.000 1.092 204 R CA 1.514 57.654 56.100 0.066 0.000 0.989 204 R CB -0.296 30.043 30.300 0.065 0.000 0.876 204 R HN 0.719 nan 8.270 nan 0.000 0.457 205 Y N 1.136 121.441 120.300 0.009 0.000 2.337 205 Y HA -0.030 4.520 4.550 -0.000 0.000 0.293 205 Y C 1.390 177.295 175.900 0.009 0.000 1.123 205 Y CA 1.274 59.379 58.100 0.007 0.000 1.201 205 Y CB 0.052 38.515 38.460 0.005 0.000 1.011 205 Y HN 0.074 nan 8.280 nan 0.000 0.545 206 N N -0.592 118.082 118.700 -0.044 0.000 2.446 206 N HA -0.086 4.654 4.740 -0.000 0.000 0.179 206 N C 1.983 177.437 175.510 -0.093 0.000 1.054 206 N CA 1.055 54.052 53.050 -0.088 0.000 0.905 206 N CB -0.389 38.113 38.487 0.024 0.000 0.973 206 N HN 0.473 nan 8.380 nan 0.000 0.448 207 S N -0.260 115.399 115.700 -0.068 0.000 2.377 207 S HA -0.053 4.417 4.470 -0.000 0.000 0.223 207 S C 2.064 176.616 174.600 -0.080 0.000 1.030 207 S CA 0.425 58.597 58.200 -0.047 0.000 0.970 207 S CB -0.719 62.474 63.200 -0.012 0.000 0.830 207 S HN 0.312 nan 8.310 nan 0.000 0.473 208 C N 2.138 121.363 119.300 -0.125 0.000 2.421 208 C HA 0.201 4.661 4.460 -0.000 0.000 0.296 208 C C 1.733 176.634 174.990 -0.149 0.000 1.470 208 C CA 0.029 58.966 59.018 -0.135 0.000 1.779 208 C CB -1.730 25.908 27.740 -0.170 0.000 1.715 208 C HN 0.524 nan 8.230 nan 0.000 0.564 209 R N 0.000 120.402 120.500 -0.163 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.022 56.100 -0.130 0.000 0.921 209 R CB 0.000 30.210 30.300 -0.150 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535