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 1qdn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGRSMQAAR CPTDELSLSN CAVVSEKDYQ SGQHVIVRTS PNHKYIFTLR DATA SEQUENCE THPSVVPGSV AFSLPQRKWA GLSIGQEIEV ALYSFDKAKQ CIGTMTIEID DATA SEQUENCE FLQKKNIDSN PYDTDKMAAE FIQQFNNQAF SVGQQLVFSF NDKLFGLLVK DATA SEQUENCE DIEAMDPXXX XXXXXXXXXQ KIEVGLVVGN SQVAFEKAEN SSLNLIGKAK DATA SEQUENCE T 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 A N 0.050 122.887 122.820 0.028 0.000 2.247 2 A HA 0.989 5.309 4.320 -0.000 0.000 0.313 2 A C 0.750 178.363 177.584 0.049 0.000 1.109 2 A CA 0.191 52.249 52.037 0.035 0.000 0.890 2 A CB 0.445 19.462 19.000 0.029 0.000 1.239 2 A HN 0.592 nan 8.150 nan 0.000 0.506 3 G N -1.011 107.825 108.800 0.061 0.000 2.543 3 G HA2 0.555 4.515 3.960 -0.000 0.000 0.267 3 G HA3 0.555 4.515 3.960 -0.000 0.000 0.267 3 G C -0.144 174.801 174.900 0.075 0.000 1.406 3 G CA -0.676 44.474 45.100 0.083 0.000 1.048 3 G HN 1.018 nan 8.290 nan 0.000 0.548 4 R N -1.345 119.212 120.500 0.094 0.000 2.664 4 R HA 0.602 4.942 4.340 -0.000 0.000 0.286 4 R C -0.435 175.913 176.300 0.080 0.000 0.967 4 R CA -0.484 55.661 56.100 0.076 0.000 0.933 4 R CB 1.599 31.942 30.300 0.071 0.000 1.146 4 R HN 0.495 nan 8.270 nan 0.000 0.468 5 S N 3.649 119.385 115.700 0.060 0.000 2.499 5 S HA 0.438 4.907 4.470 -0.000 0.000 0.275 5 S C 0.107 174.745 174.600 0.062 0.000 1.257 5 S CA -0.643 57.592 58.200 0.058 0.000 1.050 5 S CB 0.582 63.807 63.200 0.041 0.000 0.937 5 S HN 0.645 nan 8.310 nan 0.000 0.490 6 M N 1.566 121.210 119.600 0.073 0.000 2.791 6 M HA 0.487 4.966 4.480 -0.000 0.000 0.286 6 M C -1.215 175.127 176.300 0.071 0.000 1.238 6 M CA -0.898 54.448 55.300 0.076 0.000 0.762 6 M CB 1.977 34.640 32.600 0.105 0.000 1.758 6 M HN 0.551 nan 8.290 nan 0.000 0.447 7 Q N 0.334 120.176 119.800 0.070 0.000 2.365 7 Q HA 0.729 5.069 4.340 -0.000 0.000 0.269 7 Q C -0.989 175.072 176.000 0.101 0.000 1.061 7 Q CA -0.569 55.275 55.803 0.068 0.000 0.816 7 Q CB 2.136 30.902 28.738 0.046 0.000 1.325 7 Q HN 0.703 nan 8.270 nan 0.000 0.446 8 A N 1.216 124.106 122.820 0.117 0.000 2.401 8 A HA 0.732 5.052 4.320 -0.000 0.000 0.259 8 A C -0.500 177.169 177.584 0.141 0.000 1.103 8 A CA 0.233 52.396 52.037 0.209 0.000 0.789 8 A CB 0.125 19.185 19.000 0.101 0.000 1.035 8 A HN 0.717 nan 8.150 nan 0.000 0.491 9 A N 2.800 125.712 122.820 0.154 0.000 2.435 9 A HA 0.770 5.090 4.320 -0.000 0.000 0.296 9 A C 0.267 177.897 177.584 0.078 0.000 1.147 9 A CA -0.853 51.227 52.037 0.072 0.000 0.775 9 A CB 0.860 19.872 19.000 0.020 0.000 1.340 9 A HN 0.887 nan 8.150 nan 0.000 0.427 10 R N -0.942 119.581 120.500 0.038 0.000 2.726 10 R HA 0.328 4.668 4.340 -0.000 0.000 0.272 10 R C -0.293 176.005 176.300 -0.004 0.000 1.097 10 R CA -0.170 55.949 56.100 0.031 0.000 1.198 10 R CB 0.600 30.909 30.300 0.015 0.000 1.114 10 R HN 0.657 nan 8.270 nan 0.000 0.550 11 C N 2.481 121.777 119.300 -0.006 0.000 2.415 11 C HA 0.244 4.704 4.460 -0.000 0.000 0.369 11 C C -1.006 173.937 174.990 -0.078 0.000 1.279 11 C CA -1.823 57.166 59.018 -0.049 0.000 1.886 11 C CB 0.189 27.918 27.740 -0.018 0.000 2.468 11 C HN 0.656 nan 8.230 nan 0.000 0.553 12 P HA -0.046 nan 4.420 nan 0.000 0.216 12 P C 0.338 177.560 177.300 -0.130 0.000 1.153 12 P CA 1.641 64.631 63.100 -0.183 0.000 0.858 12 P CB 0.062 31.509 31.700 -0.422 0.000 0.789 13 T N -6.185 108.294 114.554 -0.124 0.000 2.843 13 T HA 0.282 4.632 4.350 -0.000 0.000 0.302 13 T C 0.259 174.947 174.700 -0.021 0.000 1.232 13 T CA -0.811 61.256 62.100 -0.054 0.000 1.009 13 T CB 1.423 70.269 68.868 -0.036 0.000 1.254 13 T HN -0.284 nan 8.240 nan 0.000 0.504 14 D N 0.488 120.890 120.400 0.004 0.000 2.117 14 D HA -0.039 4.601 4.640 -0.000 0.000 0.198 14 D C 1.675 177.997 176.300 0.036 0.000 0.982 14 D CA 1.238 55.252 54.000 0.023 0.000 0.828 14 D CB 0.059 40.873 40.800 0.024 0.000 0.967 14 D HN 0.663 nan 8.370 nan 0.000 0.464 15 E N 0.830 121.051 120.200 0.034 0.000 2.118 15 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 15 E C 2.246 178.882 176.600 0.060 0.000 0.992 15 E CA 0.217 56.645 56.400 0.048 0.000 0.804 15 E CB -0.382 29.345 29.700 0.045 0.000 0.741 15 E HN 0.273 nan 8.360 nan 0.000 0.458 16 L N 0.765 122.012 121.223 0.041 0.000 2.127 16 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 16 L C 2.278 179.189 176.870 0.069 0.000 1.089 16 L CA 1.484 56.351 54.840 0.044 0.000 0.757 16 L CB -0.512 41.535 42.059 -0.020 0.000 0.899 16 L HN 0.256 nan 8.230 nan 0.000 0.434 17 S N -0.214 115.529 115.700 0.070 0.000 2.440 17 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 17 S C 1.824 176.518 174.600 0.156 0.000 1.010 17 S CA 0.814 59.076 58.200 0.103 0.000 0.972 17 S CB -0.630 62.627 63.200 0.095 0.000 0.774 17 S HN 0.445 nan 8.310 nan 0.000 0.501 18 L N 2.266 123.587 121.223 0.163 0.000 2.353 18 L HA -0.068 4.272 4.340 -0.000 0.000 0.220 18 L C 2.983 180.044 176.870 0.319 0.000 1.133 18 L CA 1.226 56.207 54.840 0.234 0.000 0.798 18 L CB -0.955 41.211 42.059 0.178 0.000 0.922 18 L HN 0.614 nan 8.230 nan 0.000 0.445 19 S N -1.095 114.752 115.700 0.246 0.000 2.406 19 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 19 S C 1.162 175.948 174.600 0.310 0.000 1.020 19 S CA 0.589 58.958 58.200 0.282 0.000 0.965 19 S CB -0.181 63.117 63.200 0.164 0.000 0.798 19 S HN 0.540 nan 8.310 nan 0.000 0.488 20 N N 0.017 118.839 118.700 0.204 0.000 2.800 20 N HA -0.140 4.600 4.740 -0.000 0.000 0.250 20 N C -0.627 174.940 175.510 0.094 0.000 1.078 20 N CA 0.992 54.109 53.050 0.112 0.000 0.804 20 N CB -2.395 36.072 38.487 -0.034 0.000 1.135 20 N HN 0.478 nan 8.380 nan 0.000 0.565 21 C N 0.653 120.019 119.300 0.110 0.000 2.351 21 C HA 0.780 5.240 4.460 -0.000 0.000 0.359 21 C C 1.264 176.283 174.990 0.048 0.000 1.193 21 C CA -0.715 58.361 59.018 0.096 0.000 2.270 21 C CB 1.296 29.071 27.740 0.058 0.000 2.369 21 C HN 0.471 nan 8.230 nan 0.000 0.553 22 A N 1.659 124.469 122.820 -0.016 0.000 2.366 22 A HA 0.585 4.905 4.320 -0.000 0.000 0.272 22 A C -0.395 177.022 177.584 -0.278 0.000 1.135 22 A CA -0.110 51.707 52.037 -0.367 0.000 0.804 22 A CB 0.182 18.866 19.000 -0.526 0.000 1.064 22 A HN 0.724 nan 8.150 nan 0.000 0.499 23 V N 3.659 123.381 119.914 -0.320 0.000 2.472 23 V HA 0.562 4.682 4.120 -0.000 0.000 0.290 23 V C 0.363 176.358 176.094 -0.165 0.000 1.037 23 V CA -0.094 62.105 62.300 -0.169 0.000 0.908 23 V CB 1.104 32.860 31.823 -0.112 0.000 0.985 23 V HN 1.015 nan 8.190 nan 0.000 0.454 24 V N 1.407 121.287 119.914 -0.055 0.000 3.156 24 V HA 0.760 4.880 4.120 -0.000 0.000 0.310 24 V C -0.151 175.980 176.094 0.061 0.000 1.234 24 V CA -0.836 61.469 62.300 0.007 0.000 1.065 24 V CB 1.967 33.841 31.823 0.084 0.000 1.088 24 V HN 0.738 nan 8.190 nan 0.000 0.451 25 S N 0.055 115.803 115.700 0.079 0.000 2.537 25 S HA 0.227 4.697 4.470 -0.000 0.000 0.275 25 S C 1.035 175.669 174.600 0.057 0.000 1.272 25 S CA 0.292 58.527 58.200 0.058 0.000 1.050 25 S CB 0.816 64.038 63.200 0.036 0.000 0.961 25 S HN 1.062 nan 8.310 nan 0.000 0.496 26 E N 3.755 123.976 120.200 0.036 0.000 2.396 26 E HA -0.169 4.181 4.350 -0.000 0.000 0.200 26 E C 1.297 177.897 176.600 0.000 0.000 1.023 26 E CA 0.956 57.370 56.400 0.024 0.000 0.857 26 E CB -0.068 29.637 29.700 0.008 0.000 0.775 26 E HN 0.632 nan 8.360 nan 0.000 0.525 27 K N 0.245 120.638 120.400 -0.012 0.000 2.228 27 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 27 K C 1.147 177.690 176.600 -0.095 0.000 1.051 27 K CA 1.190 57.453 56.287 -0.040 0.000 0.960 27 K CB 0.251 32.733 32.500 -0.031 0.000 0.743 27 K HN 0.186 nan 8.250 nan 0.000 0.458 28 D N -1.237 119.092 120.400 -0.117 0.000 2.338 28 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 28 D C 0.205 176.120 176.300 -0.640 0.000 0.967 28 D CA 0.991 54.776 54.000 -0.357 0.000 0.896 28 D CB 0.428 41.066 40.800 -0.271 0.000 1.028 28 D HN 0.013 nan 8.370 nan 0.000 0.493 29 Y N -0.264 120.035 120.300 -0.002 0.000 2.715 29 Y HA 0.279 4.829 4.550 -0.000 0.000 0.331 29 Y C -0.219 175.678 175.900 -0.005 0.000 1.197 29 Y CA -1.272 56.828 58.100 -0.000 0.000 1.079 29 Y CB 1.151 39.611 38.460 0.001 0.000 1.298 29 Y HN -0.330 nan 8.280 nan 0.000 0.477 30 Q N 0.206 120.119 119.800 0.188 0.000 2.377 30 Q HA 0.661 5.001 4.340 -0.000 0.000 0.271 30 Q C -1.215 174.822 176.000 0.062 0.000 1.077 30 Q CA -1.024 54.833 55.803 0.089 0.000 0.820 30 Q CB 2.089 30.861 28.738 0.056 0.000 1.347 30 Q HN 0.597 nan 8.270 nan 0.000 0.444 31 S N 0.559 116.278 115.700 0.031 0.000 2.558 31 S HA 0.370 4.840 4.470 -0.000 0.000 0.288 31 S C 1.026 175.610 174.600 -0.026 0.000 1.318 31 S CA 0.868 59.071 58.200 0.004 0.000 1.056 31 S CB 0.470 63.675 63.200 0.009 0.000 0.853 31 S HN 1.077 nan 8.310 nan 0.000 0.505 32 G N 1.904 110.659 108.800 -0.074 0.000 2.284 32 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.230 32 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.230 32 G C 0.015 174.725 174.900 -0.317 0.000 1.021 32 G CA -0.152 44.860 45.100 -0.146 0.000 0.619 32 G HN 0.645 nan 8.290 nan 0.000 0.510 33 Q N 0.805 120.490 119.800 -0.192 0.000 2.492 33 Q HA 0.457 4.797 4.340 -0.000 0.000 0.238 33 Q C -0.138 175.679 176.000 -0.305 0.000 1.045 33 Q CA 0.096 55.792 55.803 -0.178 0.000 0.934 33 Q CB 0.447 29.190 28.738 0.008 0.000 1.276 33 Q HN 0.620 nan 8.270 nan 0.000 0.521 34 H N -0.351 118.814 119.070 0.158 0.000 2.569 34 H HA 0.528 5.084 4.556 -0.000 0.000 0.357 34 H C -0.580 174.854 175.328 0.176 0.000 1.153 34 H CA -0.669 55.510 56.048 0.217 0.000 1.193 34 H CB 1.640 31.669 29.762 0.445 0.000 1.602 34 H HN 0.460 nan 8.280 nan 0.000 0.523 35 V N 0.197 120.274 119.914 0.271 0.000 3.040 35 V HA 0.547 4.667 4.120 -0.000 0.000 0.312 35 V C -0.220 176.001 176.094 0.211 0.000 1.115 35 V CA -1.095 61.316 62.300 0.184 0.000 0.998 35 V CB 2.498 34.322 31.823 0.002 0.000 1.042 35 V HN 0.715 nan 8.190 nan 0.000 0.433 36 I N 2.780 123.453 120.570 0.171 0.000 2.362 36 I HA 0.632 4.802 4.170 -0.000 0.000 0.289 36 I C -0.940 175.271 176.117 0.157 0.000 0.994 36 I CA -0.725 60.633 61.300 0.096 0.000 1.158 36 I CB 1.515 39.539 38.000 0.039 0.000 1.315 36 I HN 0.599 nan 8.210 nan 0.000 0.451 37 V N 8.142 128.198 119.914 0.236 0.000 2.333 37 V HA 0.346 4.466 4.120 -0.000 0.000 0.274 37 V C 0.345 176.551 176.094 0.188 0.000 1.028 37 V CA -0.607 61.834 62.300 0.236 0.000 0.851 37 V CB 1.002 33.024 31.823 0.332 0.000 1.000 37 V HN 0.699 nan 8.190 nan 0.000 0.456 38 R N 3.275 123.849 120.500 0.122 0.000 2.210 38 R HA 0.216 4.555 4.340 -0.000 0.000 0.338 38 R C 1.215 177.571 176.300 0.093 0.000 1.062 38 R CA 0.396 56.549 56.100 0.089 0.000 0.902 38 R CB 0.894 31.227 30.300 0.055 0.000 1.050 38 R HN 0.855 nan 8.270 nan 0.000 0.461 39 T N -0.280 114.347 114.554 0.122 0.000 3.051 39 T HA 0.059 4.409 4.350 -0.000 0.000 0.255 39 T C 0.679 175.420 174.700 0.069 0.000 1.085 39 T CA 0.569 62.716 62.100 0.078 0.000 1.109 39 T CB 0.061 68.972 68.868 0.073 0.000 0.921 39 T HN 0.523 nan 8.240 nan 0.000 0.488 40 S N 0.395 116.148 115.700 0.088 0.000 2.643 40 S HA 0.498 4.968 4.470 -0.000 0.000 0.270 40 S C -2.663 171.950 174.600 0.021 0.000 1.166 40 S CA -1.008 57.230 58.200 0.063 0.000 0.815 40 S CB 1.411 64.677 63.200 0.110 0.000 1.139 40 S HN -0.067 nan 8.310 nan 0.000 0.472 41 P HA 0.009 nan 4.420 nan 0.000 0.225 41 P C 0.210 177.447 177.300 -0.104 0.000 1.148 41 P CA 1.078 64.152 63.100 -0.043 0.000 0.779 41 P CB -0.199 31.480 31.700 -0.035 0.000 0.780 42 N N -1.565 117.023 118.700 -0.187 0.000 2.184 42 N HA 0.054 4.794 4.740 -0.000 0.000 0.206 42 N C -0.309 174.842 175.510 -0.597 0.000 1.151 42 N CA 0.099 52.924 53.050 -0.375 0.000 0.878 42 N CB 0.234 38.444 38.487 -0.461 0.000 1.014 42 N HN 0.389 nan 8.380 nan 0.000 0.512 43 H N -0.042 118.964 119.070 -0.107 0.000 2.689 43 H HA 0.417 4.973 4.556 -0.000 0.000 0.346 43 H C -0.680 174.514 175.328 -0.223 0.000 1.037 43 H CA -0.547 55.374 56.048 -0.211 0.000 1.234 43 H CB 1.644 31.316 29.762 -0.149 0.000 1.572 43 H HN -0.245 nan 8.280 nan 0.000 0.524 44 K N 3.061 123.302 120.400 -0.264 0.000 2.471 44 K HA 0.368 4.688 4.320 -0.000 0.000 0.252 44 K C -1.468 174.870 176.600 -0.436 0.000 0.938 44 K CA -0.710 55.455 56.287 -0.204 0.000 0.796 44 K CB 2.020 34.440 32.500 -0.134 0.000 1.161 44 K HN 0.406 nan 8.250 nan 0.000 0.425 45 Y N 1.673 121.919 120.300 -0.091 0.000 2.446 45 Y HA 0.488 5.037 4.550 -0.000 0.000 0.338 45 Y C 0.145 175.992 175.900 -0.088 0.000 1.055 45 Y CA -0.952 57.044 58.100 -0.173 0.000 1.101 45 Y CB 1.426 39.728 38.460 -0.262 0.000 1.221 45 Y HN 0.314 nan 8.280 nan 0.000 0.460 46 I N 3.596 124.119 120.570 -0.077 0.000 2.378 46 I HA 0.364 4.533 4.170 -0.000 0.000 0.291 46 I C -1.154 174.852 176.117 -0.186 0.000 0.992 46 I CA -0.365 60.871 61.300 -0.106 0.000 1.154 46 I CB 0.794 38.627 38.000 -0.278 0.000 1.315 46 I HN 0.391 nan 8.210 nan 0.000 0.448 47 F N 2.653 122.700 119.950 0.161 0.000 2.593 47 F HA 0.513 5.040 4.527 -0.000 0.000 0.320 47 F C 0.356 176.249 175.800 0.155 0.000 1.060 47 F CA -0.666 57.425 58.000 0.151 0.000 0.940 47 F CB 2.198 41.302 39.000 0.174 0.000 1.268 47 F HN 0.186 nan 8.300 nan 0.000 0.475 48 T N 3.235 117.967 114.554 0.296 0.000 2.824 48 T HA 0.621 4.971 4.350 -0.000 0.000 0.280 48 T C -0.282 174.469 174.700 0.086 0.000 0.995 48 T CA -0.592 61.643 62.100 0.226 0.000 1.009 48 T CB 0.809 69.787 68.868 0.184 0.000 0.955 48 T HN 0.269 nan 8.240 nan 0.000 0.452 49 L N 2.746 123.959 121.223 -0.017 0.000 2.399 49 L HA 0.717 5.057 4.340 -0.000 0.000 0.265 49 L C 0.407 177.260 176.870 -0.029 0.000 1.089 49 L CA -0.904 53.903 54.840 -0.055 0.000 0.802 49 L CB 0.991 42.981 42.059 -0.116 0.000 1.180 49 L HN 0.441 nan 8.230 nan 0.000 0.454 50 R N 0.327 120.816 120.500 -0.018 0.000 2.535 50 R HA 0.345 4.685 4.340 -0.000 0.000 0.274 50 R C -0.878 175.438 176.300 0.026 0.000 1.090 50 R CA -0.442 55.666 56.100 0.013 0.000 0.930 50 R CB 1.928 32.247 30.300 0.032 0.000 1.223 50 R HN 0.823 nan 8.270 nan 0.000 0.441 51 T N 0.336 114.915 114.554 0.041 0.000 2.882 51 T HA 0.340 4.690 4.350 -0.000 0.000 0.287 51 T C -0.322 174.434 174.700 0.093 0.000 1.014 51 T CA -0.398 61.737 62.100 0.057 0.000 1.049 51 T CB 1.277 70.168 68.868 0.040 0.000 1.001 51 T HN 0.597 nan 8.240 nan 0.000 0.525 52 H N 1.417 120.484 119.070 -0.005 0.000 3.086 52 H HA 0.275 4.831 4.556 -0.000 0.000 0.353 52 H C -2.582 172.743 175.328 -0.004 0.000 1.134 52 H CA -1.597 54.448 56.048 -0.005 0.000 1.248 52 H CB 2.417 32.172 29.762 -0.011 0.000 1.878 52 H HN 0.361 nan 8.280 nan 0.000 0.527 53 P HA -0.099 nan 4.420 nan 0.000 0.216 53 P C 1.103 178.472 177.300 0.115 0.000 1.150 53 P CA 1.290 64.368 63.100 -0.037 0.000 0.843 53 P CB 0.379 31.996 31.700 -0.138 0.000 0.787 54 S N -1.252 114.655 115.700 0.345 0.000 2.522 54 S HA 0.015 4.485 4.470 -0.000 0.000 0.227 54 S C 0.836 175.500 174.600 0.108 0.000 0.986 54 S CA 0.186 58.512 58.200 0.210 0.000 0.929 54 S CB -0.507 62.812 63.200 0.198 0.000 0.769 54 S HN -0.059 nan 8.310 nan 0.000 0.529 55 V N 3.059 123.040 119.914 0.111 0.000 2.470 55 V HA 0.104 4.224 4.120 -0.000 0.000 0.276 55 V C 0.417 176.530 176.094 0.032 0.000 1.040 55 V CA -0.388 61.935 62.300 0.038 0.000 1.008 55 V CB 0.869 32.705 31.823 0.023 0.000 0.990 55 V HN 0.076 nan 8.190 nan 0.000 0.477 56 V N 9.036 128.961 119.914 0.019 0.000 2.529 56 V HA 0.091 4.211 4.120 -0.000 0.000 0.292 56 V C -1.873 174.232 176.094 0.018 0.000 1.028 56 V CA -1.011 61.300 62.300 0.018 0.000 1.074 56 V CB 0.823 32.655 31.823 0.014 0.000 0.958 56 V HN 0.796 nan 8.190 nan 0.000 0.481 57 P HA 0.192 nan 4.420 nan 0.000 0.264 57 P C 0.900 178.209 177.300 0.016 0.000 1.183 57 P CA 1.399 64.506 63.100 0.012 0.000 0.763 57 P CB 0.544 32.244 31.700 0.001 0.000 0.807 58 G N 1.292 110.106 108.800 0.023 0.000 2.175 58 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.244 58 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.244 58 G C 0.217 175.145 174.900 0.047 0.000 0.982 58 G CA 0.281 45.400 45.100 0.032 0.000 0.641 58 G HN 0.847 nan 8.290 nan 0.000 0.527 59 S N -1.351 114.373 115.700 0.041 0.000 2.638 59 S HA 0.856 5.326 4.470 -0.000 0.000 0.302 59 S C -0.729 173.872 174.600 0.001 0.000 1.096 59 S CA -0.353 57.867 58.200 0.032 0.000 0.953 59 S CB 3.168 66.380 63.200 0.020 0.000 1.107 59 S HN 1.115 nan 8.310 nan 0.000 0.503 60 V N 1.200 121.086 119.914 -0.046 0.000 2.525 60 V HA 0.760 4.880 4.120 -0.000 0.000 0.299 60 V C 0.182 176.023 176.094 -0.421 0.000 1.034 60 V CA -0.634 61.510 62.300 -0.260 0.000 0.863 60 V CB 1.214 32.844 31.823 -0.322 0.000 0.999 60 V HN 1.240 nan 8.190 nan 0.000 0.423 61 A N 5.189 127.731 122.820 -0.463 0.000 2.328 61 A HA 0.893 5.213 4.320 -0.000 0.000 0.284 61 A C -0.985 176.245 177.584 -0.589 0.000 1.160 61 A CA -0.033 51.793 52.037 -0.350 0.000 0.818 61 A CB 0.187 19.067 19.000 -0.200 0.000 1.087 61 A HN 0.638 nan 8.150 nan 0.000 0.504 62 F N 0.805 120.695 119.950 -0.100 0.000 2.576 62 F HA 0.492 5.019 4.527 -0.000 0.000 0.313 62 F C 0.924 176.702 175.800 -0.035 0.000 1.078 62 F CA -0.366 57.576 58.000 -0.097 0.000 0.921 62 F CB 2.214 41.132 39.000 -0.137 0.000 1.232 62 F HN 0.675 nan 8.300 nan 0.000 0.459 63 S N 1.785 117.605 115.700 0.201 0.000 2.655 63 S HA 0.325 4.795 4.470 -0.000 0.000 0.265 63 S C 1.031 175.711 174.600 0.132 0.000 1.240 63 S CA -0.775 57.504 58.200 0.133 0.000 0.986 63 S CB 0.868 64.142 63.200 0.124 0.000 0.985 63 S HN 0.821 nan 8.310 nan 0.000 0.562 64 L N 0.902 122.181 121.223 0.092 0.000 1.989 64 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 64 L C -0.749 176.173 176.870 0.087 0.000 1.071 64 L CA 1.570 56.454 54.840 0.073 0.000 0.749 64 L CB -1.507 40.585 42.059 0.056 0.000 0.890 64 L HN 0.542 nan 8.230 nan 0.000 0.431 65 P HA -0.210 nan 4.420 nan 0.000 0.216 65 P C 1.340 178.744 177.300 0.173 0.000 1.153 65 P CA 1.454 64.624 63.100 0.116 0.000 0.858 65 P CB 0.029 31.791 31.700 0.104 0.000 0.789 66 Q N -0.976 118.955 119.800 0.218 0.000 2.079 66 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 66 Q C 2.328 178.420 176.000 0.154 0.000 0.974 66 Q CA 1.106 57.115 55.803 0.344 0.000 0.840 66 Q CB -0.312 28.706 28.738 0.466 0.000 0.898 66 Q HN 0.273 nan 8.270 nan 0.000 0.430 67 R N 0.886 121.405 120.500 0.031 0.000 2.081 67 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 67 R C 2.167 178.413 176.300 -0.090 0.000 1.131 67 R CA 1.160 57.189 56.100 -0.119 0.000 0.960 67 R CB -0.121 30.138 30.300 -0.068 0.000 0.856 67 R HN 0.195 nan 8.270 nan 0.000 0.436 68 K N -0.286 120.118 120.400 0.006 0.000 2.002 68 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 68 K C 1.847 178.463 176.600 0.027 0.000 1.048 68 K CA 1.627 57.924 56.287 0.017 0.000 0.930 68 K CB -0.334 32.204 32.500 0.062 0.000 0.714 68 K HN 0.211 nan 8.250 nan 0.000 0.438 69 W N 1.417 122.650 121.300 -0.113 0.000 2.338 69 W HA -0.178 4.482 4.660 -0.000 0.000 0.304 69 W C 1.717 178.043 176.519 -0.323 0.000 1.212 69 W CA 1.923 59.183 57.345 -0.142 0.000 1.264 69 W CB -0.267 29.141 29.460 -0.086 0.000 1.142 69 W HN 0.047 nan 8.180 nan 0.000 0.512 70 A N -0.268 122.134 122.820 -0.696 0.000 2.307 70 A HA 0.447 4.766 4.320 -0.000 0.000 0.218 70 A C 1.556 178.708 177.584 -0.719 0.000 1.228 70 A CA 0.659 51.880 52.037 -1.360 0.000 0.857 70 A CB -1.099 17.113 19.000 -1.313 0.000 0.897 70 A HN 0.909 nan 8.150 nan 0.000 0.495 71 G N -0.282 108.271 108.800 -0.411 0.000 2.273 71 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.280 71 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.280 71 G C -0.072 174.695 174.900 -0.222 0.000 1.047 71 G CA 0.622 45.571 45.100 -0.251 0.000 0.869 71 G HN 0.494 nan 8.290 nan 0.000 0.502 72 L N 0.357 121.423 121.223 -0.262 0.000 2.344 72 L HA 0.754 5.094 4.340 -0.000 0.000 0.272 72 L C 0.730 177.509 176.870 -0.152 0.000 1.035 72 L CA -0.555 54.143 54.840 -0.238 0.000 0.807 72 L CB 1.989 43.809 42.059 -0.399 0.000 1.237 72 L HN 0.350 nan 8.230 nan 0.000 0.442 73 S N 0.858 116.496 115.700 -0.103 0.000 2.566 73 S HA 0.648 5.118 4.470 -0.000 0.000 0.298 73 S C -0.401 174.178 174.600 -0.036 0.000 1.083 73 S CA -0.930 57.236 58.200 -0.058 0.000 0.978 73 S CB 1.642 64.818 63.200 -0.040 0.000 1.073 73 S HN 0.403 nan 8.310 nan 0.000 0.491 74 I N 1.983 122.546 120.570 -0.012 0.000 2.775 74 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 74 I C 1.570 177.692 176.117 0.009 0.000 1.203 74 I CA 1.266 62.572 61.300 0.010 0.000 1.433 74 I CB -0.193 37.816 38.000 0.015 0.000 1.354 74 I HN 1.177 nan 8.210 nan 0.000 0.579 75 G N 3.907 112.719 108.800 0.021 0.000 2.225 75 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 75 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 75 G C 0.368 175.277 174.900 0.015 0.000 0.988 75 G CA 0.184 45.295 45.100 0.019 0.000 0.625 75 G HN 0.694 nan 8.290 nan 0.000 0.527 76 Q N 0.782 120.586 119.800 0.005 0.000 2.330 76 Q HA 0.380 4.720 4.340 -0.000 0.000 0.279 76 Q C -0.006 176.001 176.000 0.012 0.000 1.024 76 Q CA 0.167 55.968 55.803 -0.003 0.000 0.900 76 Q CB 0.283 29.003 28.738 -0.029 0.000 1.221 76 Q HN 0.412 nan 8.270 nan 0.000 0.396 77 E N 2.940 123.148 120.200 0.013 0.000 2.338 77 E HA 0.339 4.689 4.350 -0.000 0.000 0.272 77 E C -0.615 176.001 176.600 0.027 0.000 1.029 77 E CA 0.047 56.462 56.400 0.025 0.000 0.872 77 E CB 0.664 30.378 29.700 0.022 0.000 1.015 77 E HN 0.488 nan 8.360 nan 0.000 0.417 78 I N -1.334 119.263 120.570 0.045 0.000 2.865 78 I HA 0.536 4.706 4.170 -0.000 0.000 0.302 78 I C -0.654 175.505 176.117 0.070 0.000 1.140 78 I CA -1.102 60.231 61.300 0.054 0.000 1.021 78 I CB 2.240 40.279 38.000 0.066 0.000 1.233 78 I HN 0.315 nan 8.210 nan 0.000 0.427 79 E N 3.469 123.713 120.200 0.073 0.000 2.134 79 E HA 0.592 4.942 4.350 -0.000 0.000 0.278 79 E C -1.684 174.977 176.600 0.102 0.000 0.959 79 E CA -0.689 55.758 56.400 0.079 0.000 0.783 79 E CB 1.950 31.688 29.700 0.062 0.000 1.095 79 E HN 0.566 nan 8.360 nan 0.000 0.399 80 V N 3.113 123.100 119.914 0.120 0.000 2.495 80 V HA 0.766 4.886 4.120 -0.000 0.000 0.298 80 V C -0.344 175.845 176.094 0.159 0.000 1.031 80 V CA -0.606 61.779 62.300 0.141 0.000 0.871 80 V CB 1.301 33.217 31.823 0.156 0.000 0.988 80 V HN 0.793 nan 8.190 nan 0.000 0.432 81 A N 4.494 127.403 122.820 0.148 0.000 2.475 81 A HA 0.820 5.140 4.320 -0.000 0.000 0.301 81 A C -0.850 176.836 177.584 0.170 0.000 1.059 81 A CA -0.707 51.425 52.037 0.158 0.000 0.710 81 A CB 1.272 20.347 19.000 0.126 0.000 1.288 81 A HN 0.788 nan 8.150 nan 0.000 0.408 82 L N 1.650 122.985 121.223 0.185 0.000 2.490 82 L HA 0.115 4.455 4.340 -0.000 0.000 0.274 82 L C -0.571 176.412 176.870 0.189 0.000 1.201 82 L CA 0.355 55.304 54.840 0.182 0.000 0.869 82 L CB 0.307 42.469 42.059 0.171 0.000 1.123 82 L HN 0.790 nan 8.230 nan 0.000 0.484 83 Y N 2.724 123.071 120.300 0.079 0.000 2.393 83 Y HA 0.355 4.905 4.550 -0.000 0.000 0.341 83 Y C -0.097 175.820 175.900 0.028 0.000 0.988 83 Y CA -0.521 57.583 58.100 0.007 0.000 1.078 83 Y CB 1.978 40.416 38.460 -0.036 0.000 1.203 83 Y HN 0.473 nan 8.280 nan 0.000 0.453 84 S N 6.183 121.454 115.700 -0.715 0.000 2.478 84 S HA 0.544 5.014 4.470 -0.000 0.000 0.312 84 S C -1.447 172.780 174.600 -0.620 0.000 1.094 84 S CA -0.468 57.491 58.200 -0.401 0.000 1.081 84 S CB -0.006 63.062 63.200 -0.219 0.000 1.007 84 S HN 0.502 nan 8.310 nan 0.000 0.475 85 F N 3.988 123.833 119.950 -0.175 0.000 2.404 85 F HA 0.322 4.849 4.527 -0.000 0.000 0.358 85 F C 0.797 176.557 175.800 -0.067 0.000 1.120 85 F CA -0.391 57.545 58.000 -0.106 0.000 1.144 85 F CB 1.226 40.194 39.000 -0.053 0.000 1.133 85 F HN 0.694 nan 8.300 nan 0.000 0.495 86 D N 0.643 121.068 120.400 0.042 0.000 2.672 86 D HA 0.119 4.759 4.640 -0.000 0.000 0.287 86 D C -0.477 175.841 176.300 0.030 0.000 1.559 86 D CA -0.323 53.698 54.000 0.035 0.000 0.796 86 D CB -0.127 40.664 40.800 -0.015 0.000 1.181 86 D HN 0.297 nan 8.370 nan 0.000 0.458 87 K N 0.259 120.691 120.400 0.054 0.000 2.427 87 K HA 0.692 5.012 4.320 -0.000 0.000 0.252 87 K C 0.603 177.243 176.600 0.067 0.000 0.931 87 K CA -0.637 55.677 56.287 0.045 0.000 0.793 87 K CB 2.459 34.975 32.500 0.026 0.000 1.211 87 K HN -0.066 nan 8.250 nan 0.000 0.426 88 A N 3.106 125.955 122.820 0.048 0.000 1.927 88 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 88 A C 1.576 179.191 177.584 0.052 0.000 1.185 88 A CA 1.773 53.837 52.037 0.045 0.000 0.639 88 A CB -0.382 18.637 19.000 0.030 0.000 0.820 88 A HN 0.790 nan 8.150 nan 0.000 0.451 89 K N -0.578 119.852 120.400 0.050 0.000 2.281 89 K HA -0.174 4.145 4.320 -0.000 0.000 0.203 89 K C 1.987 178.634 176.600 0.079 0.000 1.046 89 K CA 1.478 57.795 56.287 0.051 0.000 0.938 89 K CB -0.161 32.364 32.500 0.040 0.000 0.737 89 K HN 0.685 nan 8.250 nan 0.000 0.458 90 Q N -0.095 119.777 119.800 0.120 0.000 2.389 90 Q HA 0.012 4.352 4.340 -0.000 0.000 0.204 90 Q C 0.332 176.430 176.000 0.163 0.000 0.944 90 Q CA 0.101 56.029 55.803 0.208 0.000 0.908 90 Q CB 0.200 29.159 28.738 0.369 0.000 1.002 90 Q HN 0.255 nan 8.270 nan 0.000 0.493 91 C N 1.532 120.887 119.300 0.091 0.000 2.593 91 C HA 0.237 4.697 4.460 -0.000 0.000 0.409 91 C C 0.799 175.805 174.990 0.026 0.000 1.304 91 C CA -1.035 58.003 59.018 0.034 0.000 2.007 91 C CB -0.497 27.258 27.740 0.025 0.000 2.614 91 C HN 0.341 nan 8.230 nan 0.000 0.585 92 I N 3.219 123.795 120.570 0.010 0.000 2.533 92 I HA 0.196 4.366 4.170 -0.000 0.000 0.284 92 I C 1.414 177.527 176.117 -0.007 0.000 1.109 92 I CA 0.602 61.905 61.300 0.005 0.000 1.412 92 I CB 0.733 38.737 38.000 0.006 0.000 1.396 92 I HN 0.993 nan 8.210 nan 0.000 0.543 93 G N 4.774 113.565 108.800 -0.016 0.000 2.524 93 G HA2 0.061 4.020 3.960 -0.000 0.000 0.210 93 G HA3 0.061 4.020 3.960 -0.000 0.000 0.210 93 G C 0.418 175.291 174.900 -0.045 0.000 1.187 93 G CA 0.550 45.637 45.100 -0.022 0.000 0.825 93 G HN 0.588 nan 8.290 nan 0.000 0.558 94 T N -2.720 111.796 114.554 -0.063 0.000 2.906 94 T HA 0.695 5.045 4.350 -0.000 0.000 0.295 94 T C -0.826 173.794 174.700 -0.133 0.000 1.061 94 T CA -0.702 61.338 62.100 -0.100 0.000 1.000 94 T CB 2.454 71.266 68.868 -0.092 0.000 1.103 94 T HN 0.252 nan 8.240 nan 0.000 0.486 95 M N 1.658 121.134 119.600 -0.207 0.000 2.322 95 M HA 0.472 4.952 4.480 -0.000 0.000 0.285 95 M C -1.768 174.314 176.300 -0.364 0.000 1.119 95 M CA -0.275 54.865 55.300 -0.267 0.000 0.953 95 M CB 2.285 34.697 32.600 -0.312 0.000 1.701 95 M HN 0.784 nan 8.290 nan 0.000 0.479 96 T N 5.743 120.105 114.554 -0.319 0.000 2.767 96 T HA 0.646 4.996 4.350 -0.000 0.000 0.284 96 T C -0.525 173.932 174.700 -0.404 0.000 0.973 96 T CA -0.347 61.546 62.100 -0.345 0.000 0.996 96 T CB 0.657 69.394 68.868 -0.218 0.000 0.927 96 T HN 0.519 nan 8.240 nan 0.000 0.456 97 I N 2.478 122.725 120.570 -0.538 0.000 2.465 97 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 97 I C 0.234 176.196 176.117 -0.257 0.000 1.014 97 I CA -0.862 60.141 61.300 -0.494 0.000 1.093 97 I CB 2.174 39.674 38.000 -0.833 0.000 1.267 97 I HN 0.586 nan 8.210 nan 0.000 0.431 98 E N 7.232 127.345 120.200 -0.146 0.000 2.167 98 E HA 0.448 4.798 4.350 -0.000 0.000 0.284 98 E C -1.360 175.244 176.600 0.008 0.000 1.016 98 E CA -0.450 55.920 56.400 -0.051 0.000 0.817 98 E CB 1.623 31.296 29.700 -0.045 0.000 1.080 98 E HN 0.556 nan 8.360 nan 0.000 0.397 99 I N 3.386 123.988 120.570 0.053 0.000 2.693 99 I HA 0.490 4.660 4.170 -0.000 0.000 0.303 99 I C -1.238 174.896 176.117 0.028 0.000 1.025 99 I CA -0.504 60.837 61.300 0.068 0.000 1.086 99 I CB 1.759 39.786 38.000 0.046 0.000 1.268 99 I HN 0.651 nan 8.210 nan 0.000 0.440 100 D N 3.889 124.327 120.400 0.063 0.000 2.683 100 D HA 0.296 4.936 4.640 -0.000 0.000 0.246 100 D C -1.292 175.037 176.300 0.047 0.000 1.238 100 D CA -0.344 53.664 54.000 0.014 0.000 0.759 100 D CB 1.272 42.108 40.800 0.059 0.000 1.349 100 D HN 0.267 nan 8.370 nan 0.000 0.426 101 F N 1.716 121.716 119.950 0.084 0.000 2.607 101 F HA 0.063 4.590 4.527 -0.000 0.000 0.374 101 F C 1.766 177.530 175.800 -0.060 0.000 1.104 101 F CA -0.320 57.622 58.000 -0.097 0.000 1.296 101 F CB 0.498 39.433 39.000 -0.109 0.000 1.085 101 F HN 0.330 nan 8.300 nan 0.000 0.584 102 L N 1.902 123.170 121.223 0.075 0.000 2.083 102 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 102 L C 0.414 177.321 176.870 0.062 0.000 1.083 102 L CA 1.976 56.857 54.840 0.068 0.000 0.752 102 L CB -0.371 41.710 42.059 0.037 0.000 0.899 102 L HN 0.602 nan 8.230 nan 0.000 0.433 103 Q N -1.597 118.228 119.800 0.041 0.000 2.397 103 Q HA 0.154 4.494 4.340 -0.000 0.000 0.275 103 Q C 0.253 176.246 176.000 -0.012 0.000 1.090 103 Q CA -0.558 55.253 55.803 0.014 0.000 0.809 103 Q CB 2.088 30.818 28.738 -0.014 0.000 1.362 103 Q HN -0.053 nan 8.270 nan 0.000 0.431 104 K N 1.386 121.780 120.400 -0.010 0.000 2.009 104 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 104 K C 1.629 178.168 176.600 -0.102 0.000 1.049 104 K CA 1.374 57.639 56.287 -0.037 0.000 0.929 104 K CB 0.153 32.644 32.500 -0.015 0.000 0.714 104 K HN 0.342 nan 8.250 nan 0.000 0.440 105 K N 1.156 121.507 120.400 -0.082 0.000 2.286 105 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 105 K C 0.981 177.491 176.600 -0.151 0.000 1.045 105 K CA 1.178 57.408 56.287 -0.095 0.000 0.935 105 K CB -0.240 32.221 32.500 -0.064 0.000 0.737 105 K HN 0.315 nan 8.250 nan 0.000 0.460 106 N N 0.471 119.049 118.700 -0.202 0.000 2.270 106 N HA 0.065 4.805 4.740 -0.000 0.000 0.198 106 N C 0.388 175.520 175.510 -0.629 0.000 1.117 106 N CA -0.022 52.853 53.050 -0.291 0.000 0.845 106 N CB 0.435 38.794 38.487 -0.214 0.000 0.980 106 N HN 0.172 nan 8.380 nan 0.000 0.486 107 I N 1.940 122.094 120.570 -0.692 0.000 2.813 107 I HA -0.102 4.068 4.170 -0.000 0.000 0.287 107 I C 0.324 176.035 176.117 -0.676 0.000 1.196 107 I CA 0.473 61.112 61.300 -1.103 0.000 1.421 107 I CB 0.412 38.121 38.000 -0.485 0.000 1.365 107 I HN 0.179 nan 8.210 nan 0.000 0.591 108 D N 1.675 121.729 120.400 -0.577 0.000 2.779 108 D HA 0.233 4.872 4.640 -0.000 0.000 0.331 108 D C -0.785 175.611 176.300 0.161 0.000 1.331 108 D CA -0.639 53.306 54.000 -0.092 0.000 0.866 108 D CB 0.990 41.785 40.800 -0.009 0.000 1.409 108 D HN 0.214 nan 8.370 nan 0.000 0.486 109 S N -1.097 114.682 115.700 0.131 0.000 2.663 109 S HA 0.283 4.753 4.470 -0.000 0.000 0.243 109 S C -0.219 174.432 174.600 0.084 0.000 1.009 109 S CA -0.524 57.759 58.200 0.138 0.000 0.988 109 S CB -0.783 62.461 63.200 0.073 0.000 0.896 109 S HN 0.391 nan 8.310 nan 0.000 0.502 110 N N 3.640 122.374 118.700 0.058 0.000 2.453 110 N HA 0.208 4.948 4.740 -0.000 0.000 0.253 110 N C -2.612 172.704 175.510 -0.323 0.000 1.252 110 N CA -0.834 52.121 53.050 -0.158 0.000 0.917 110 N CB 0.231 38.562 38.487 -0.259 0.000 1.117 110 N HN 0.152 nan 8.380 nan 0.000 0.442 111 P HA 0.193 nan 4.420 nan 0.000 0.292 111 P C -1.475 175.586 177.300 -0.398 0.000 1.287 111 P CA -0.152 62.801 63.100 -0.245 0.000 0.800 111 P CB 0.366 31.997 31.700 -0.114 0.000 0.945 112 Y N 0.867 121.209 120.300 0.069 0.000 2.328 112 Y HA 0.238 4.788 4.550 -0.000 0.000 0.336 112 Y C 0.789 176.676 175.900 -0.021 0.000 0.960 112 Y CA -0.704 57.449 58.100 0.088 0.000 1.134 112 Y CB 1.256 39.734 38.460 0.030 0.000 1.166 112 Y HN 0.292 nan 8.280 nan 0.000 0.464 113 D N 2.178 122.676 120.400 0.163 0.000 2.338 113 D HA -0.002 4.638 4.640 -0.000 0.000 0.255 113 D C 1.240 177.478 176.300 -0.104 0.000 1.237 113 D CA 0.210 54.235 54.000 0.042 0.000 0.883 113 D CB 1.179 42.035 40.800 0.092 0.000 1.087 113 D HN 0.755 nan 8.370 nan 0.000 0.485 114 T N 0.837 115.301 114.554 -0.151 0.000 2.720 114 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 114 T C 1.227 175.865 174.700 -0.103 0.000 1.037 114 T CA 1.107 63.068 62.100 -0.232 0.000 1.144 114 T CB -0.084 68.735 68.868 -0.083 0.000 0.864 114 T HN 0.365 nan 8.240 nan 0.000 0.444 115 D N 1.136 121.521 120.400 -0.024 0.000 2.144 115 D HA -0.051 4.589 4.640 -0.000 0.000 0.199 115 D C 2.152 178.471 176.300 0.033 0.000 0.984 115 D CA 1.163 55.174 54.000 0.019 0.000 0.834 115 D CB -0.167 40.648 40.800 0.024 0.000 0.955 115 D HN 0.339 nan 8.370 nan 0.000 0.465 116 K N 0.528 120.949 120.400 0.036 0.000 2.062 116 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 116 K C 2.222 178.860 176.600 0.063 0.000 1.051 116 K CA 0.713 57.074 56.287 0.124 0.000 0.941 116 K CB -0.150 32.510 32.500 0.267 0.000 0.719 116 K HN 0.062 nan 8.250 nan 0.000 0.440 117 M N -0.535 118.892 119.600 -0.288 0.000 2.117 117 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 117 M C 2.208 178.515 176.300 0.012 0.000 1.065 117 M CA 1.723 56.688 55.300 -0.559 0.000 1.114 117 M CB -0.381 31.540 32.600 -1.132 0.000 1.361 117 M HN 0.203 nan 8.290 nan 0.000 0.408 118 A N 0.612 123.501 122.820 0.115 0.000 1.902 118 A HA -0.074 4.245 4.320 -0.000 0.000 0.217 118 A C 2.406 180.108 177.584 0.197 0.000 1.181 118 A CA 2.027 54.204 52.037 0.234 0.000 0.623 118 A CB -0.947 18.143 19.000 0.151 0.000 0.818 118 A HN 0.500 nan 8.150 nan 0.000 0.443 119 A N -0.638 122.272 122.820 0.149 0.000 1.902 119 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 119 A C 2.038 179.724 177.584 0.169 0.000 1.181 119 A CA 1.783 53.903 52.037 0.139 0.000 0.623 119 A CB -0.512 18.555 19.000 0.112 0.000 0.818 119 A HN 0.643 nan 8.150 nan 0.000 0.443 120 E N -1.527 118.810 120.200 0.227 0.000 2.106 120 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 120 E C 1.701 178.436 176.600 0.225 0.000 0.984 120 E CA 0.892 57.440 56.400 0.247 0.000 0.806 120 E CB -0.199 29.731 29.700 0.384 0.000 0.750 120 E HN 0.622 nan 8.360 nan 0.000 0.458 121 F N 1.208 121.239 119.950 0.135 0.000 2.069 121 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 121 F C 1.949 177.768 175.800 0.032 0.000 1.113 121 F CA 1.307 59.300 58.000 -0.013 0.000 1.214 121 F CB -0.070 38.858 39.000 -0.120 0.000 0.978 121 F HN 0.037 nan 8.300 nan 0.000 0.474 122 I N 0.424 121.159 120.570 0.276 0.000 2.286 122 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 122 I C 2.378 178.524 176.117 0.047 0.000 1.115 122 I CA 1.252 62.656 61.300 0.174 0.000 1.392 122 I CB -1.468 36.627 38.000 0.158 0.000 1.065 122 I HN 0.355 nan 8.210 nan 0.000 0.418 123 Q N 0.707 120.520 119.800 0.023 0.000 1.993 123 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 123 Q C 2.228 178.171 176.000 -0.095 0.000 0.984 123 Q CA 2.028 57.823 55.803 -0.013 0.000 0.837 123 Q CB -0.263 28.482 28.738 0.012 0.000 0.902 123 Q HN 0.718 nan 8.270 nan 0.000 0.423 124 Q N -1.241 118.412 119.800 -0.246 0.000 2.297 124 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 124 Q C 1.184 176.933 176.000 -0.419 0.000 0.962 124 Q CA 0.949 56.515 55.803 -0.396 0.000 0.879 124 Q CB -0.118 28.274 28.738 -0.577 0.000 0.947 124 Q HN 0.320 nan 8.270 nan 0.000 0.462 125 F N 0.920 120.794 119.950 -0.127 0.000 2.639 125 F HA 0.234 4.761 4.527 -0.000 0.000 0.302 125 F C 0.427 176.221 175.800 -0.010 0.000 1.097 125 F CA -1.178 56.762 58.000 -0.100 0.000 1.294 125 F CB 0.277 39.113 39.000 -0.274 0.000 1.027 125 F HN 0.043 nan 8.300 nan 0.000 0.550 126 N N 1.696 120.464 118.700 0.114 0.000 2.412 126 N HA -0.097 4.643 4.740 -0.000 0.000 0.254 126 N C 0.156 175.718 175.510 0.087 0.000 1.232 126 N CA 0.885 53.991 53.050 0.093 0.000 0.880 126 N CB -0.150 38.369 38.487 0.053 0.000 1.076 126 N HN 0.334 nan 8.380 nan 0.000 0.458 127 N N -0.386 118.351 118.700 0.062 0.000 2.782 127 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 127 N C -1.275 174.285 175.510 0.084 0.000 1.101 127 N CA 0.469 53.548 53.050 0.048 0.000 0.764 127 N CB -0.702 37.827 38.487 0.069 0.000 1.122 127 N HN 0.696 nan 8.380 nan 0.000 0.561 128 Q N -0.093 119.729 119.800 0.037 0.000 2.301 128 Q HA 0.747 5.087 4.340 -0.000 0.000 0.267 128 Q C -0.587 175.245 176.000 -0.279 0.000 1.035 128 Q CA -0.639 55.130 55.803 -0.056 0.000 0.856 128 Q CB 1.981 30.655 28.738 -0.106 0.000 1.337 128 Q HN 0.258 nan 8.270 nan 0.000 0.450 129 A N 1.901 124.502 122.820 -0.364 0.000 2.309 129 A HA 0.712 5.032 4.320 -0.000 0.000 0.298 129 A C -1.164 176.067 177.584 -0.588 0.000 1.165 129 A CA -0.147 51.677 52.037 -0.354 0.000 0.821 129 A CB 0.192 19.165 19.000 -0.045 0.000 1.102 129 A HN 0.579 nan 8.150 nan 0.000 0.500 130 F N 0.555 120.449 119.950 -0.092 0.000 2.576 130 F HA 0.597 5.124 4.527 -0.000 0.000 0.313 130 F C 0.522 176.271 175.800 -0.084 0.000 1.078 130 F CA -0.197 57.721 58.000 -0.137 0.000 0.921 130 F CB 2.801 41.715 39.000 -0.143 0.000 1.232 130 F HN 0.486 nan 8.300 nan 0.000 0.459 131 S N 0.717 116.463 115.700 0.076 0.000 2.548 131 S HA 0.536 5.006 4.470 -0.000 0.000 0.286 131 S C -0.961 173.664 174.600 0.041 0.000 1.098 131 S CA -0.834 57.423 58.200 0.096 0.000 0.930 131 S CB 2.138 65.491 63.200 0.254 0.000 1.070 131 S HN 0.316 nan 8.310 nan 0.000 0.480 132 V N 2.492 122.442 119.914 0.059 0.000 2.617 132 V HA 0.342 4.462 4.120 -0.000 0.000 0.304 132 V C 1.513 177.651 176.094 0.074 0.000 1.040 132 V CA 1.728 64.044 62.300 0.026 0.000 1.149 132 V CB -0.052 31.788 31.823 0.029 0.000 0.914 132 V HN 1.345 nan 8.190 nan 0.000 0.487 133 G N 3.226 112.024 108.800 -0.003 0.000 2.217 133 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 133 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 133 G C 0.330 175.119 174.900 -0.185 0.000 0.990 133 G CA 0.345 45.465 45.100 0.033 0.000 0.627 133 G HN 0.740 nan 8.290 nan 0.000 0.522 134 Q N 0.854 120.357 119.800 -0.495 0.000 2.337 134 Q HA 0.394 4.734 4.340 -0.000 0.000 0.270 134 Q C 0.025 175.664 176.000 -0.602 0.000 1.002 134 Q CA 0.257 55.343 55.803 -1.195 0.000 0.888 134 Q CB 0.259 28.299 28.738 -1.164 0.000 1.222 134 Q HN 0.491 nan 8.270 nan 0.000 0.400 135 Q N 4.011 123.495 119.800 -0.526 0.000 2.307 135 Q HA 0.453 4.793 4.340 -0.000 0.000 0.262 135 Q C -0.915 175.015 176.000 -0.118 0.000 0.961 135 Q CA -0.351 55.332 55.803 -0.200 0.000 0.882 135 Q CB 1.330 30.020 28.738 -0.080 0.000 1.264 135 Q HN 0.566 nan 8.270 nan 0.000 0.446 136 L N 0.390 121.593 121.223 -0.033 0.000 2.279 136 L HA 0.732 5.072 4.340 -0.000 0.000 0.262 136 L C -0.377 176.583 176.870 0.148 0.000 1.019 136 L CA -1.340 53.531 54.840 0.051 0.000 0.823 136 L CB 1.511 43.595 42.059 0.041 0.000 1.358 136 L HN 0.169 nan 8.230 nan 0.000 0.432 137 V N 0.926 120.969 119.914 0.215 0.000 2.417 137 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 137 V C -0.974 175.398 176.094 0.462 0.000 1.024 137 V CA -0.310 62.157 62.300 0.279 0.000 0.861 137 V CB 1.556 33.508 31.823 0.215 0.000 0.985 137 V HN 0.520 nan 8.190 nan 0.000 0.436 138 F N 3.603 123.735 119.950 0.303 0.000 2.507 138 F HA 0.560 5.087 4.527 -0.000 0.000 0.328 138 F C 0.251 176.280 175.800 0.382 0.000 1.136 138 F CA -0.386 57.841 58.000 0.378 0.000 0.930 138 F CB 1.778 41.010 39.000 0.386 0.000 1.166 138 F HN 0.485 nan 8.300 nan 0.000 0.436 139 S N 6.983 122.707 115.700 0.040 0.000 2.430 139 S HA 0.499 4.969 4.470 -0.000 0.000 0.289 139 S C -1.268 173.137 174.600 -0.323 0.000 1.143 139 S CA -0.272 57.887 58.200 -0.069 0.000 1.067 139 S CB 0.253 63.464 63.200 0.017 0.000 0.964 139 S HN 0.543 nan 8.310 nan 0.000 0.485 140 F N 5.521 125.269 119.950 -0.336 0.000 2.573 140 F HA 0.439 4.966 4.527 -0.000 0.000 0.316 140 F C 0.064 175.857 175.800 -0.012 0.000 1.148 140 F CA -0.743 57.044 58.000 -0.354 0.000 0.940 140 F CB 1.087 39.670 39.000 -0.695 0.000 1.214 140 F HN 0.679 nan 8.300 nan 0.000 0.448 141 N N 4.328 122.647 118.700 -0.635 0.000 2.714 141 N HA -0.276 4.464 4.740 -0.000 0.000 0.252 141 N C 0.012 175.462 175.510 -0.099 0.000 1.014 141 N CA 1.679 54.495 53.050 -0.390 0.000 0.735 141 N CB -1.129 37.142 38.487 -0.359 0.000 0.924 141 N HN 0.900 nan 8.380 nan 0.000 0.540 142 D N -2.267 118.084 120.400 -0.081 0.000 3.012 142 D HA -0.211 4.429 4.640 -0.000 0.000 0.222 142 D C -0.700 175.598 176.300 -0.003 0.000 1.167 142 D CA 1.523 55.505 54.000 -0.030 0.000 0.854 142 D CB -0.334 40.449 40.800 -0.028 0.000 1.107 142 D HN 0.511 nan 8.370 nan 0.000 0.421 143 K N -0.406 120.008 120.400 0.024 0.000 2.371 143 K HA 0.656 4.976 4.320 -0.000 0.000 0.251 143 K C -0.500 176.011 176.600 -0.149 0.000 0.934 143 K CA -0.540 55.703 56.287 -0.075 0.000 0.798 143 K CB 1.648 34.090 32.500 -0.096 0.000 1.204 143 K HN 0.046 nan 8.250 nan 0.000 0.427 144 L N 3.735 124.787 121.223 -0.284 0.000 2.295 144 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 144 L C -0.850 175.790 176.870 -0.383 0.000 1.035 144 L CA -0.622 54.122 54.840 -0.160 0.000 0.806 144 L CB 0.391 42.422 42.059 -0.047 0.000 1.214 144 L HN 0.434 nan 8.230 nan 0.000 0.426 145 F N 0.268 120.259 119.950 0.068 0.000 2.561 145 F HA 0.651 5.178 4.527 -0.000 0.000 0.321 145 F C 0.768 176.650 175.800 0.137 0.000 1.065 145 F CA -0.837 57.205 58.000 0.070 0.000 0.934 145 F CB 1.834 40.844 39.000 0.017 0.000 1.215 145 F HN 0.352 nan 8.300 nan 0.000 0.471 146 G N 2.179 111.139 108.800 0.268 0.000 2.332 146 G HA2 0.664 4.624 3.960 -0.000 0.000 0.310 146 G HA3 0.664 4.624 3.960 -0.000 0.000 0.310 146 G C -1.321 173.685 174.900 0.177 0.000 1.123 146 G CA -0.565 44.649 45.100 0.191 0.000 0.873 146 G HN 0.535 nan 8.290 nan 0.000 0.460 147 L N 1.681 122.985 121.223 0.136 0.000 2.362 147 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 147 L C -0.914 175.938 176.870 -0.029 0.000 1.002 147 L CA -1.111 53.766 54.840 0.061 0.000 0.818 147 L CB 2.279 44.372 42.059 0.056 0.000 1.298 147 L HN 0.378 nan 8.230 nan 0.000 0.420 148 L N 3.027 124.206 121.223 -0.074 0.000 2.372 148 L HA 0.484 4.824 4.340 -0.000 0.000 0.274 148 L C -0.659 176.112 176.870 -0.164 0.000 0.988 148 L CA -0.342 54.433 54.840 -0.108 0.000 0.833 148 L CB 1.914 43.935 42.059 -0.063 0.000 1.236 148 L HN 0.264 nan 8.230 nan 0.000 0.410 149 V N 6.789 126.583 119.914 -0.199 0.000 2.421 149 V HA 0.176 4.296 4.120 -0.000 0.000 0.271 149 V C 1.148 177.149 176.094 -0.155 0.000 1.031 149 V CA -0.183 61.984 62.300 -0.222 0.000 1.032 149 V CB 0.289 31.988 31.823 -0.206 0.000 1.009 149 V HN 0.778 nan 8.190 nan 0.000 0.477 150 K N 2.703 123.004 120.400 -0.166 0.000 2.166 150 K HA 0.174 4.494 4.320 -0.000 0.000 0.201 150 K C 0.353 176.894 176.600 -0.098 0.000 1.052 150 K CA 0.617 56.834 56.287 -0.116 0.000 0.969 150 K CB 0.307 32.735 32.500 -0.120 0.000 0.761 150 K HN 0.827 nan 8.250 nan 0.000 0.459 151 D N -1.191 119.134 120.400 -0.125 0.000 2.654 151 D HA 0.427 5.067 4.640 -0.000 0.000 0.231 151 D C -1.623 174.610 176.300 -0.112 0.000 1.239 151 D CA -0.531 53.411 54.000 -0.097 0.000 0.790 151 D CB 1.592 42.338 40.800 -0.089 0.000 1.480 151 D HN -0.115 nan 8.370 nan 0.000 0.442 152 I N 1.551 122.076 120.570 -0.074 0.000 2.607 152 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 152 I C -0.798 175.295 176.117 -0.040 0.000 1.129 152 I CA -0.641 60.621 61.300 -0.065 0.000 1.042 152 I CB 2.221 40.201 38.000 -0.033 0.000 1.242 152 I HN 0.273 nan 8.210 nan 0.000 0.421 153 E N 3.778 123.953 120.200 -0.043 0.000 2.293 153 E HA 0.731 5.081 4.350 -0.000 0.000 0.270 153 E C -0.871 175.720 176.600 -0.015 0.000 0.879 153 E CA -0.856 55.528 56.400 -0.027 0.000 0.756 153 E CB 2.870 32.549 29.700 -0.035 0.000 1.208 153 E HN 0.668 nan 8.360 nan 0.000 0.428 154 A N 2.767 125.586 122.820 -0.002 0.000 2.246 154 A HA 0.522 4.842 4.320 -0.000 0.000 0.291 154 A C 0.029 177.613 177.584 0.000 0.000 1.103 154 A CA -0.502 51.539 52.037 0.007 0.000 0.844 154 A CB 0.476 19.488 19.000 0.020 0.000 1.136 154 A HN 0.561 nan 8.150 nan 0.000 0.500 155 M N 1.779 121.382 119.600 0.004 0.000 2.162 155 M HA 0.111 4.590 4.480 -0.000 0.000 0.356 155 M C -0.447 175.855 176.300 0.003 0.000 1.303 155 M CA -0.119 55.181 55.300 0.001 0.000 1.116 155 M CB 0.391 32.993 32.600 0.004 0.000 1.632 155 M HN 0.655 nan 8.290 nan 0.000 0.469 156 D N 5.242 125.641 120.400 -0.001 0.000 2.343 156 D HA 0.292 4.932 4.640 -0.000 0.000 0.255 156 D C -1.721 174.580 176.300 0.001 0.000 1.187 156 D CA -0.823 53.177 54.000 -0.000 0.000 0.875 156 D CB 0.783 41.581 40.800 -0.003 0.000 1.136 156 D HN 0.392 nan 8.370 nan 0.000 0.469 171 K N 2.723 123.119 120.400 -0.007 0.000 2.368 171 K HA 0.364 4.684 4.320 -0.000 0.000 0.282 171 K C 0.019 176.620 176.600 0.002 0.000 1.035 171 K CA 0.303 56.586 56.287 -0.007 0.000 0.973 171 K CB 0.268 32.762 32.500 -0.009 0.000 0.957 171 K HN 0.396 nan 8.250 nan 0.000 0.474 172 I N -2.075 118.499 120.570 0.006 0.000 2.828 172 I HA 0.275 4.445 4.170 -0.000 0.000 0.302 172 I C 0.821 176.951 176.117 0.022 0.000 1.101 172 I CA -0.842 60.470 61.300 0.020 0.000 1.031 172 I CB 2.289 40.312 38.000 0.038 0.000 1.231 172 I HN 0.550 nan 8.210 nan 0.000 0.427 173 E N 2.234 122.450 120.200 0.027 0.000 2.170 173 E HA 0.116 4.466 4.350 -0.000 0.000 0.191 173 E C -0.204 176.426 176.600 0.051 0.000 0.981 173 E CA 0.528 56.946 56.400 0.030 0.000 0.830 173 E CB 0.902 30.610 29.700 0.013 0.000 0.775 173 E HN 0.516 nan 8.360 nan 0.000 0.470 174 V N -0.453 119.499 119.914 0.064 0.000 2.971 174 V HA 0.748 4.868 4.120 -0.000 0.000 0.309 174 V C -0.720 175.478 176.094 0.174 0.000 1.130 174 V CA 0.012 62.374 62.300 0.103 0.000 0.964 174 V CB 1.821 33.680 31.823 0.060 0.000 1.029 174 V HN 0.178 nan 8.190 nan 0.000 0.427 175 G N 3.932 112.845 108.800 0.190 0.000 2.660 175 G HA2 0.561 4.520 3.960 -0.000 0.000 0.290 175 G HA3 0.561 4.520 3.960 -0.000 0.000 0.290 175 G C -2.125 172.760 174.900 -0.025 0.000 1.432 175 G CA -0.736 44.469 45.100 0.175 0.000 0.807 175 G HN 0.828 nan 8.290 nan 0.000 0.485 176 L N 1.348 122.429 121.223 -0.236 0.000 2.295 176 L HA 0.513 4.853 4.340 -0.000 0.000 0.285 176 L C 0.009 176.803 176.870 -0.127 0.000 1.035 176 L CA -0.784 53.780 54.840 -0.460 0.000 0.806 176 L CB 1.521 43.115 42.059 -0.775 0.000 1.214 176 L HN 0.250 nan 8.230 nan 0.000 0.426 177 V N 5.563 125.475 119.914 -0.003 0.000 2.555 177 V HA 0.180 4.300 4.120 -0.000 0.000 0.286 177 V C 0.382 176.499 176.094 0.038 0.000 1.044 177 V CA -0.205 62.151 62.300 0.094 0.000 1.026 177 V CB 1.362 33.330 31.823 0.241 0.000 0.981 177 V HN 0.611 nan 8.190 nan 0.000 0.480 178 V N 2.290 122.225 119.914 0.036 0.000 3.155 178 V HA 0.816 4.936 4.120 -0.000 0.000 0.313 178 V C 1.254 177.372 176.094 0.040 0.000 1.162 178 V CA 0.008 62.324 62.300 0.027 0.000 1.048 178 V CB 1.191 33.020 31.823 0.011 0.000 1.092 178 V HN 0.715 nan 8.190 nan 0.000 0.447 179 G N 1.537 110.357 108.800 0.034 0.000 2.507 179 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.221 179 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.221 179 G C 0.755 175.675 174.900 0.033 0.000 1.119 179 G CA 1.385 46.507 45.100 0.036 0.000 0.751 179 G HN 1.090 nan 8.290 nan 0.000 0.574 180 N N -0.281 118.434 118.700 0.024 0.000 2.235 180 N HA 0.146 4.886 4.740 -0.000 0.000 0.209 180 N C 0.163 175.679 175.510 0.009 0.000 1.122 180 N CA -0.288 52.772 53.050 0.017 0.000 0.845 180 N CB 0.098 38.592 38.487 0.011 0.000 1.004 180 N HN -0.008 nan 8.380 nan 0.000 0.499 181 S N 1.381 117.090 115.700 0.016 0.000 2.549 181 S HA 0.108 4.578 4.470 -0.000 0.000 0.283 181 S C 0.049 174.637 174.600 -0.021 0.000 1.320 181 S CA -0.283 57.917 58.200 -0.000 0.000 1.058 181 S CB 0.624 63.836 63.200 0.020 0.000 0.882 181 S HN 0.219 nan 8.310 nan 0.000 0.498 182 Q N 1.950 121.715 119.800 -0.059 0.000 2.271 182 Q HA 0.487 4.827 4.340 -0.000 0.000 0.258 182 Q C -0.769 175.122 176.000 -0.181 0.000 0.936 182 Q CA -0.474 55.275 55.803 -0.090 0.000 0.909 182 Q CB 1.673 30.365 28.738 -0.076 0.000 1.253 182 Q HN 0.411 nan 8.270 nan 0.000 0.440 183 V N 1.326 121.096 119.914 -0.239 0.000 2.448 183 V HA 0.751 4.871 4.120 -0.000 0.000 0.295 183 V C -0.495 175.325 176.094 -0.457 0.000 1.025 183 V CA -0.848 61.161 62.300 -0.483 0.000 0.859 183 V CB 1.651 33.036 31.823 -0.730 0.000 0.988 183 V HN 0.819 nan 8.190 nan 0.000 0.431 184 A N 4.970 127.479 122.820 -0.518 0.000 2.331 184 A HA 0.918 5.238 4.320 -0.000 0.000 0.320 184 A C -1.062 176.219 177.584 -0.504 0.000 1.138 184 A CA -0.340 51.490 52.037 -0.346 0.000 0.790 184 A CB 0.708 19.580 19.000 -0.214 0.000 1.206 184 A HN 0.590 nan 8.150 nan 0.000 0.470 185 F N 0.653 120.471 119.950 -0.220 0.000 2.509 185 F HA 0.659 5.186 4.527 -0.000 0.000 0.334 185 F C 0.721 176.428 175.800 -0.154 0.000 1.060 185 F CA -0.088 57.780 58.000 -0.220 0.000 0.997 185 F CB 1.831 40.687 39.000 -0.240 0.000 1.271 185 F HN 0.714 nan 8.300 nan 0.000 0.488 186 E N -0.193 120.053 120.200 0.077 0.000 2.381 186 E HA 0.319 4.669 4.350 -0.000 0.000 0.286 186 E C -1.961 174.649 176.600 0.017 0.000 0.960 186 E CA -1.351 55.060 56.400 0.019 0.000 0.793 186 E CB 1.723 31.410 29.700 -0.022 0.000 1.225 186 E HN 0.586 nan 8.360 nan 0.000 0.420 187 K N 1.262 121.666 120.400 0.006 0.000 2.154 187 K HA 0.657 4.977 4.320 -0.000 0.000 0.264 187 K C 0.035 176.639 176.600 0.008 0.000 1.008 187 K CA -0.505 55.783 56.287 0.001 0.000 0.937 187 K CB 1.169 33.668 32.500 -0.002 0.000 1.002 187 K HN 0.524 nan 8.250 nan 0.000 0.469 188 A N 2.191 125.019 122.820 0.014 0.000 2.425 188 A HA 0.061 4.381 4.320 -0.000 0.000 0.242 188 A C -0.309 177.291 177.584 0.026 0.000 1.077 188 A CA -0.442 51.607 52.037 0.020 0.000 0.781 188 A CB -0.121 18.897 19.000 0.031 0.000 1.020 188 A HN 0.839 nan 8.150 nan 0.000 0.494 189 E N 1.393 121.607 120.200 0.023 0.000 2.452 189 E HA -0.021 4.329 4.350 -0.000 0.000 0.261 189 E C -0.017 176.604 176.600 0.037 0.000 0.987 189 E CA 0.410 56.826 56.400 0.026 0.000 0.926 189 E CB 0.086 29.799 29.700 0.021 0.000 0.934 189 E HN 0.658 nan 8.360 nan 0.000 0.452 190 N N 0.316 119.040 118.700 0.039 0.000 2.900 190 N HA -0.194 4.546 4.740 -0.000 0.000 0.240 190 N C -0.223 175.328 175.510 0.069 0.000 0.953 190 N CA 1.118 54.197 53.050 0.049 0.000 0.950 190 N CB -1.239 37.275 38.487 0.045 0.000 1.102 190 N HN 0.402 nan 8.380 nan 0.000 0.593 191 S N 0.606 116.349 115.700 0.071 0.000 2.533 191 S HA 0.264 4.734 4.470 -0.000 0.000 0.282 191 S C 1.315 175.989 174.600 0.123 0.000 1.304 191 S CA 0.319 58.579 58.200 0.101 0.000 1.063 191 S CB 0.599 63.836 63.200 0.062 0.000 0.881 191 S HN 0.350 nan 8.310 nan 0.000 0.493 192 S N 4.918 120.736 115.700 0.196 0.000 2.671 192 S HA 0.128 4.598 4.470 -0.000 0.000 0.220 192 S C 0.398 175.166 174.600 0.280 0.000 0.951 192 S CA -0.456 57.869 58.200 0.208 0.000 0.932 192 S CB -0.401 62.920 63.200 0.203 0.000 0.777 192 S HN 0.626 nan 8.310 nan 0.000 0.508 193 L N 3.301 124.655 121.223 0.218 0.000 2.499 193 L HA 0.212 4.552 4.340 -0.000 0.000 0.273 193 L C 0.342 177.293 176.870 0.134 0.000 1.195 193 L CA 0.426 55.328 54.840 0.103 0.000 0.882 193 L CB 0.008 41.971 42.059 -0.160 0.000 1.133 193 L HN 0.405 nan 8.230 nan 0.000 0.483 194 N N 5.616 124.438 118.700 0.203 0.000 2.678 194 N HA 0.284 5.024 4.740 -0.000 0.000 0.231 194 N C -1.288 174.288 175.510 0.110 0.000 1.038 194 N CA -0.566 52.564 53.050 0.133 0.000 0.932 194 N CB 0.321 38.877 38.487 0.116 0.000 1.176 194 N HN 0.568 nan 8.380 nan 0.000 0.511 195 L N 5.494 126.751 121.223 0.057 0.000 2.275 195 L HA 0.525 4.864 4.340 -0.000 0.000 0.288 195 L C 0.396 177.269 176.870 0.005 0.000 1.046 195 L CA -0.750 54.102 54.840 0.018 0.000 0.805 195 L CB 1.035 43.077 42.059 -0.028 0.000 1.193 195 L HN 0.481 nan 8.230 nan 0.000 0.426 196 I N -0.372 120.197 120.570 -0.002 0.000 3.264 196 I HA 1.040 5.209 4.170 -0.000 0.000 0.309 196 I C 0.288 176.398 176.117 -0.011 0.000 1.099 196 I CA -0.748 60.550 61.300 -0.003 0.000 0.989 196 I CB 2.158 40.157 38.000 -0.001 0.000 1.250 196 I HN 0.645 nan 8.210 nan 0.000 0.478 197 G N 1.943 110.741 108.800 -0.004 0.000 2.603 197 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 197 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 197 G C -0.375 174.524 174.900 -0.001 0.000 1.286 197 G CA -0.147 44.952 45.100 -0.002 0.000 0.871 197 G HN 0.863 nan 8.290 nan 0.000 0.568 198 K N 0.110 120.512 120.400 0.003 0.000 2.367 198 K HA 0.441 4.761 4.320 -0.000 0.000 0.194 198 K C 1.718 178.320 176.600 0.004 0.000 1.027 198 K CA 0.682 56.971 56.287 0.002 0.000 1.075 198 K CB 0.701 33.202 32.500 0.002 0.000 0.845 198 K HN 0.868 nan 8.250 nan 0.000 0.529 199 A N 2.324 125.153 122.820 0.015 0.000 3.033 199 A HA 0.080 4.400 4.320 -0.000 0.000 0.250 199 A C -0.320 177.296 177.584 0.053 0.000 1.633 199 A CA 0.091 52.147 52.037 0.031 0.000 1.290 199 A CB -0.458 18.583 19.000 0.069 0.000 1.048 199 A HN 0.105 nan 8.150 nan 0.000 0.648 200 K N -0.769 119.640 120.400 0.016 0.000 2.280 200 K HA 0.537 4.857 4.320 -0.000 0.000 0.234 200 K C 0.350 176.937 176.600 -0.021 0.000 1.028 200 K CA -0.657 55.638 56.287 0.013 0.000 0.882 200 K CB 1.021 33.525 32.500 0.008 0.000 1.194 200 K HN 0.208 nan 8.250 nan 0.000 0.458 201 T N 0.000 114.538 114.554 -0.027 0.000 3.816 201 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 201 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 201 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658