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 3qkc_1_B DATA FIRST_RESID 3 DATA SEQUENCE LTRTQTYRAT IESDIESYLK KAIPIRAPES VFEPMHHLTF AAPRTSASAL DATA SEQUENCE CVAACELVGG DRSDAMAAAA AVHLMHVAAY THENLPLTDG PMSKSEIQHK DATA SEQUENCE FDPNIELLTG DGIIPFGLEL MARSMDPTRN NPDRILRAII ELTRVMGSEG DATA SEQUENCE IVEGQYHELG LNQLNDLELI EYVCKKKEGT LHACGAACGA ILGGCDEDKI DATA SEQUENCE EKLRRFGLYV GTVQGLLGKN RSGFEGRIKE LKELAVKELE SFGGEKIELI DATA SEQUENCE RGVFEL 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.876 176.870 0.011 0.000 1.165 3 L CA 0.000 54.844 54.840 0.007 0.000 0.813 3 L CB 0.000 42.063 42.059 0.007 0.000 0.961 4 T N -2.203 112.359 114.554 0.012 0.000 2.754 4 T HA 0.233 4.531 4.350 -0.087 0.000 0.286 4 T C 0.911 175.625 174.700 0.023 0.000 0.997 4 T CA -0.203 61.905 62.100 0.014 0.000 0.982 4 T CB 1.465 70.341 68.868 0.013 0.000 1.027 4 T HN 0.717 nan 8.240 nan 0.000 0.529 5 R N 0.359 120.871 120.500 0.020 0.000 2.083 5 R HA -0.067 4.221 4.340 -0.087 0.000 0.237 5 R C 2.426 178.761 176.300 0.058 0.000 1.137 5 R CA 2.432 58.548 56.100 0.027 0.000 0.951 5 R CB -1.634 28.666 30.300 -0.000 0.000 0.851 5 R HN 0.857 nan 8.270 nan 0.000 0.434 6 T N 0.784 115.365 114.554 0.046 0.000 2.652 6 T HA -0.180 4.118 4.350 -0.087 0.000 0.267 6 T C 1.784 176.543 174.700 0.097 0.000 1.039 6 T CA 1.786 63.932 62.100 0.077 0.000 1.153 6 T CB -0.239 68.654 68.868 0.042 0.000 0.863 6 T HN 0.402 nan 8.240 nan 0.000 0.428 7 Q N 0.301 120.130 119.800 0.047 0.000 2.050 7 Q HA -0.106 4.182 4.340 -0.087 0.000 0.202 7 Q C 2.717 178.734 176.000 0.028 0.000 0.980 7 Q CA 1.671 57.487 55.803 0.022 0.000 0.840 7 Q CB -0.512 28.230 28.738 0.006 0.000 0.898 7 Q HN 0.423 nan 8.270 nan 0.000 0.424 8 T N 0.309 114.889 114.554 0.045 0.000 2.699 8 T HA -0.234 4.064 4.350 -0.087 0.000 0.268 8 T C 1.455 176.197 174.700 0.069 0.000 1.036 8 T CA 1.581 63.709 62.100 0.046 0.000 1.147 8 T CB -0.466 68.433 68.868 0.051 0.000 0.862 8 T HN 0.358 nan 8.240 nan 0.000 0.446 9 Y N 1.829 122.117 120.300 -0.021 0.000 2.181 9 Y HA -0.071 4.431 4.550 -0.080 0.000 0.288 9 Y C 2.673 178.556 175.900 -0.028 0.000 1.146 9 Y CA 1.415 59.502 58.100 -0.021 0.000 1.164 9 Y CB -0.248 38.203 38.460 -0.016 0.000 0.982 9 Y HN -0.025 nan 8.280 nan 0.000 0.515 10 R N 0.070 120.528 120.500 -0.069 0.000 2.073 10 R HA -0.150 4.138 4.340 -0.087 0.000 0.234 10 R C 2.381 178.582 176.300 -0.164 0.000 1.134 10 R CA 1.358 57.360 56.100 -0.164 0.000 0.952 10 R CB -0.609 29.636 30.300 -0.091 0.000 0.850 10 R HN 0.427 nan 8.270 nan 0.000 0.433 11 A N 0.074 122.836 122.820 -0.098 0.000 1.902 11 A HA -0.143 4.125 4.320 -0.087 0.000 0.217 11 A C 2.162 179.691 177.584 -0.092 0.000 1.181 11 A CA 2.081 54.070 52.037 -0.081 0.000 0.623 11 A CB -0.882 18.090 19.000 -0.046 0.000 0.818 11 A HN 0.482 nan 8.150 nan 0.000 0.443 12 T N 0.499 114.993 114.554 -0.099 0.000 2.708 12 T HA -0.120 4.178 4.350 -0.087 0.000 0.266 12 T C 1.807 176.425 174.700 -0.136 0.000 1.037 12 T CA 1.498 63.542 62.100 -0.095 0.000 1.146 12 T CB -0.466 68.361 68.868 -0.068 0.000 0.865 12 T HN 0.432 nan 8.240 nan 0.000 0.435 13 I N 1.076 121.506 120.570 -0.233 0.000 2.118 13 I HA -0.235 3.883 4.170 -0.087 0.000 0.241 13 I C 2.688 178.712 176.117 -0.156 0.000 1.070 13 I CA 1.634 62.792 61.300 -0.237 0.000 1.327 13 I CB -0.437 37.350 38.000 -0.354 0.000 1.034 13 I HN 0.341 nan 8.210 nan 0.000 0.405 14 E N -0.040 120.073 120.200 -0.146 0.000 2.150 14 E HA -0.200 4.098 4.350 -0.087 0.000 0.193 14 E C 2.262 178.812 176.600 -0.084 0.000 0.985 14 E CA 1.331 57.660 56.400 -0.118 0.000 0.814 14 E CB -0.055 29.576 29.700 -0.115 0.000 0.752 14 E HN 0.349 nan 8.360 nan 0.000 0.466 15 S N 0.747 116.406 115.700 -0.068 0.000 2.368 15 S HA -0.162 4.255 4.470 -0.087 0.000 0.224 15 S C 1.533 176.121 174.600 -0.019 0.000 1.029 15 S CA 1.290 59.467 58.200 -0.038 0.000 0.988 15 S CB -0.099 63.080 63.200 -0.034 0.000 0.838 15 S HN 0.164 nan 8.310 nan 0.000 0.462 16 D N 1.219 121.600 120.400 -0.031 0.000 2.117 16 D HA -0.028 4.560 4.640 -0.087 0.000 0.197 16 D C 1.923 178.242 176.300 0.031 0.000 0.987 16 D CA 1.100 55.097 54.000 -0.004 0.000 0.829 16 D CB -0.356 40.424 40.800 -0.034 0.000 0.961 16 D HN 0.463 nan 8.370 nan 0.000 0.460 17 I N 1.021 121.583 120.570 -0.012 0.000 2.142 17 I HA -0.238 3.880 4.170 -0.087 0.000 0.240 17 I C 2.516 178.682 176.117 0.082 0.000 1.078 17 I CA 1.116 62.421 61.300 0.010 0.000 1.343 17 I CB -0.192 37.762 38.000 -0.077 0.000 1.046 17 I HN -0.018 nan 8.210 nan 0.000 0.405 18 E N 0.577 120.800 120.200 0.037 0.000 2.085 18 E HA -0.211 4.087 4.350 -0.087 0.000 0.194 18 E C 2.262 178.963 176.600 0.169 0.000 0.994 18 E CA 1.519 57.996 56.400 0.127 0.000 0.801 18 E CB 0.106 29.858 29.700 0.086 0.000 0.743 18 E HN 0.344 nan 8.360 nan 0.000 0.453 19 S N -0.479 115.282 115.700 0.101 0.000 2.402 19 S HA -0.155 4.263 4.470 -0.087 0.000 0.229 19 S C 1.509 176.180 174.600 0.119 0.000 1.021 19 S CA 0.934 59.182 58.200 0.079 0.000 0.974 19 S CB -0.342 62.889 63.200 0.053 0.000 0.800 19 S HN 0.439 nan 8.310 nan 0.000 0.484 20 Y N 1.912 122.242 120.300 0.050 0.000 2.200 20 Y HA -0.036 4.502 4.550 -0.019 0.000 0.290 20 Y C 1.841 177.810 175.900 0.114 0.000 1.137 20 Y CA 1.296 59.432 58.100 0.060 0.000 1.163 20 Y CB -0.247 38.234 38.460 0.036 0.000 0.988 20 Y HN 0.130 nan 8.280 nan 0.000 0.518 21 L N 0.043 121.400 121.223 0.224 0.000 2.141 21 L HA -0.199 4.089 4.340 -0.087 0.000 0.209 21 L C 2.337 179.381 176.870 0.290 0.000 1.094 21 L CA 1.442 56.427 54.840 0.241 0.000 0.763 21 L CB -0.375 41.843 42.059 0.265 0.000 0.908 21 L HN 0.113 nan 8.230 nan 0.000 0.437 22 K N -0.005 120.541 120.400 0.245 0.000 2.211 22 K HA -0.143 4.124 4.320 -0.087 0.000 0.203 22 K C 2.016 178.656 176.600 0.065 0.000 1.050 22 K CA 1.010 57.373 56.287 0.127 0.000 0.945 22 K CB 0.086 32.545 32.500 -0.067 0.000 0.732 22 K HN 0.194 nan 8.250 nan 0.000 0.451 23 K N -0.180 120.215 120.400 -0.009 0.000 2.211 23 K HA -0.073 4.195 4.320 -0.087 0.000 0.203 23 K C 1.787 178.355 176.600 -0.054 0.000 1.050 23 K CA 1.169 57.418 56.287 -0.064 0.000 0.945 23 K CB 0.122 32.542 32.500 -0.133 0.000 0.732 23 K HN 0.106 nan 8.250 nan 0.000 0.451 24 A N 0.420 123.236 122.820 -0.007 0.000 2.115 24 A HA 0.192 4.460 4.320 -0.087 0.000 0.211 24 A C 0.827 178.571 177.584 0.266 0.000 1.169 24 A CA 0.205 52.307 52.037 0.109 0.000 0.787 24 A CB 0.347 19.425 19.000 0.129 0.000 0.858 24 A HN 0.114 nan 8.150 nan 0.000 0.474 25 I N 2.053 122.770 120.570 0.244 0.000 2.537 25 I HA 0.263 4.381 4.170 -0.087 0.000 0.276 25 I C -2.720 173.587 176.117 0.316 0.000 1.063 25 I CA -2.142 59.321 61.300 0.272 0.000 1.144 25 I CB 1.911 40.083 38.000 0.287 0.000 1.252 25 I HN 0.027 nan 8.210 nan 0.000 0.480 26 P HA 0.112 nan 4.420 nan 0.000 0.274 26 P C 0.695 177.931 177.300 -0.106 0.000 1.231 26 P CA -0.329 62.723 63.100 -0.081 0.000 0.790 26 P CB 1.773 33.340 31.700 -0.221 0.000 0.951 27 I N 1.800 122.112 120.570 -0.430 0.000 3.241 27 I HA -0.078 4.040 4.170 -0.087 0.000 0.280 27 I C 1.431 177.486 176.117 -0.103 0.000 1.320 27 I CA 0.110 61.146 61.300 -0.441 0.000 1.413 27 I CB -0.922 36.699 38.000 -0.633 0.000 1.060 27 I HN 0.311 nan 8.210 nan 0.000 0.500 28 R N 1.904 122.350 120.500 -0.091 0.000 4.375 28 R HA 0.123 4.411 4.340 -0.087 0.000 0.207 28 R C -0.464 175.856 176.300 0.034 0.000 0.768 28 R CA 0.878 56.949 56.100 -0.049 0.000 0.936 28 R CB -1.078 29.157 30.300 -0.108 0.000 0.967 28 R HN 0.389 nan 8.270 nan 0.000 0.358 29 A N 3.364 126.203 122.820 0.032 0.000 2.395 29 A HA 0.279 4.547 4.320 -0.087 0.000 0.296 29 A C -2.789 174.828 177.584 0.056 0.000 0.983 29 A CA -1.257 50.820 52.037 0.067 0.000 0.581 29 A CB 0.271 19.338 19.000 0.112 0.000 1.426 29 A HN 0.448 nan 8.150 nan 0.000 0.503 30 P HA 0.336 nan 4.420 nan 0.000 0.255 30 P C 0.163 177.509 177.300 0.076 0.000 1.123 30 P CA 2.582 65.737 63.100 0.091 0.000 0.766 30 P CB -0.688 31.052 31.700 0.068 0.000 0.705 31 E N 0.738 120.986 120.200 0.081 0.000 6.068 31 E HA 0.274 4.572 4.350 -0.087 0.000 0.553 31 E C -0.106 176.539 176.600 0.074 0.000 1.217 31 E CA -0.169 56.269 56.400 0.063 0.000 3.042 31 E CB -1.436 28.297 29.700 0.054 0.000 0.783 31 E HN 0.530 nan 8.360 nan 0.000 0.262 32 S N -1.893 113.839 115.700 0.053 0.000 3.639 32 S HA -0.145 4.273 4.470 -0.087 0.000 0.806 32 S C 1.532 176.111 174.600 -0.034 0.000 1.494 32 S CA 1.205 59.430 58.200 0.041 0.000 1.280 32 S CB -0.544 62.752 63.200 0.160 0.000 0.406 32 S HN 2.173 nan 8.310 nan 0.000 0.592 33 V N 2.685 122.499 119.914 -0.168 0.000 3.140 33 V HA -0.135 3.933 4.120 -0.087 0.000 0.269 33 V C 1.692 177.606 176.094 -0.300 0.000 1.149 33 V CA 2.331 64.463 62.300 -0.280 0.000 1.162 33 V CB -1.149 30.434 31.823 -0.400 0.000 0.756 33 V HN 0.711 nan 8.190 nan 0.000 0.523 34 F N 0.774 120.694 119.950 -0.050 0.000 2.186 34 F HA -0.115 4.358 4.527 -0.090 0.000 0.299 34 F C 2.521 178.327 175.800 0.010 0.000 1.090 34 F CA 1.946 59.928 58.000 -0.029 0.000 1.307 34 F CB -0.105 38.894 39.000 -0.003 0.000 1.019 34 F HN 0.180 nan 8.300 nan 0.000 0.489 35 E N 1.137 121.429 120.200 0.154 0.000 2.012 35 E HA -0.215 4.083 4.350 -0.087 0.000 0.197 35 E C -0.640 175.996 176.600 0.060 0.000 1.007 35 E CA 1.620 58.109 56.400 0.148 0.000 0.816 35 E CB -1.139 28.654 29.700 0.155 0.000 0.762 35 E HN 0.132 nan 8.360 nan 0.000 0.451 36 P HA -0.172 nan 4.420 nan 0.000 0.218 36 P C 1.740 178.940 177.300 -0.167 0.000 1.149 36 P CA 1.298 64.030 63.100 -0.613 0.000 0.817 36 P CB -0.234 30.869 31.700 -0.994 0.000 0.785 37 M N -0.995 118.527 119.600 -0.130 0.000 2.086 37 M HA -0.209 4.218 4.480 -0.087 0.000 0.261 37 M C 2.428 178.749 176.300 0.035 0.000 1.067 37 M CA 1.919 57.152 55.300 -0.112 0.000 1.116 37 M CB -0.649 31.800 32.600 -0.251 0.000 1.348 37 M HN -0.065 nan 8.290 nan 0.000 0.407 38 H N -1.025 118.124 119.070 0.131 0.000 2.321 38 H HA -0.226 4.279 4.556 -0.084 0.000 0.300 38 H C 2.213 177.767 175.328 0.378 0.000 1.087 38 H CA 2.488 58.723 56.048 0.311 0.000 1.319 38 H CB -0.266 29.681 29.762 0.309 0.000 1.379 38 H HN 0.493 nan 8.280 nan 0.000 0.501 39 H N 0.397 119.693 119.070 0.377 0.000 2.290 39 H HA -0.128 4.377 4.556 -0.085 0.000 0.298 39 H C 2.231 177.685 175.328 0.209 0.000 1.087 39 H CA 1.959 58.216 56.048 0.347 0.000 1.291 39 H CB -0.138 29.894 29.762 0.450 0.000 1.369 39 H HN 0.383 nan 8.280 nan 0.000 0.492 40 L N 0.111 121.383 121.223 0.082 0.000 2.083 40 L HA -0.145 4.143 4.340 -0.087 0.000 0.209 40 L C 2.748 179.528 176.870 -0.150 0.000 1.083 40 L CA 1.464 56.286 54.840 -0.030 0.000 0.752 40 L CB -0.669 41.404 42.059 0.024 0.000 0.899 40 L HN 0.291 nan 8.230 nan 0.000 0.433 41 T N 0.015 114.429 114.554 -0.234 0.000 2.708 41 T HA -0.165 4.133 4.350 -0.087 0.000 0.266 41 T C 1.431 175.860 174.700 -0.451 0.000 1.037 41 T CA 1.654 63.495 62.100 -0.432 0.000 1.146 41 T CB -0.308 68.138 68.868 -0.703 0.000 0.865 41 T HN 0.193 nan 8.240 nan 0.000 0.435 42 F N 0.547 120.435 119.950 -0.104 0.000 2.776 42 F HA 0.467 4.940 4.527 -0.090 0.000 0.300 42 F C 2.264 177.995 175.800 -0.115 0.000 1.116 42 F CA -0.091 57.846 58.000 -0.105 0.000 1.375 42 F CB -0.166 38.732 39.000 -0.170 0.000 1.109 42 F HN 0.106 nan 8.300 nan 0.000 0.585 43 A N 0.387 123.162 122.820 -0.076 0.000 2.081 43 A HA 0.500 4.768 4.320 -0.087 0.000 0.214 43 A C 1.484 179.010 177.584 -0.096 0.000 1.158 43 A CA 0.409 52.370 52.037 -0.126 0.000 0.724 43 A CB -0.677 18.122 19.000 -0.335 0.000 0.826 43 A HN 0.129 nan 8.150 nan 0.000 0.463 44 A N 1.076 123.820 122.820 -0.127 0.000 2.407 44 A HA 0.522 4.790 4.320 -0.087 0.000 0.248 44 A C -2.271 175.193 177.584 -0.201 0.000 1.082 44 A CA -1.086 50.795 52.037 -0.260 0.000 0.785 44 A CB -0.512 18.288 19.000 -0.335 0.000 1.020 44 A HN 0.244 nan 8.150 nan 0.000 0.489 45 P HA 0.094 nan 4.420 nan 0.000 0.267 45 P C -0.060 177.258 177.300 0.031 0.000 1.200 45 P CA 0.014 63.031 63.100 -0.138 0.000 0.772 45 P CB 0.404 31.994 31.700 -0.182 0.000 0.855 46 R N 0.877 121.384 120.500 0.012 0.000 2.637 46 R HA 0.504 4.792 4.340 -0.087 0.000 0.269 46 R C -0.335 175.860 176.300 -0.176 0.000 1.089 46 R CA -0.338 55.765 56.100 0.006 0.000 1.177 46 R CB 0.150 30.424 30.300 -0.044 0.000 1.091 46 R HN 0.399 nan 8.270 nan 0.000 0.540 47 T N -0.692 113.677 114.554 -0.308 0.000 2.841 47 T HA 0.139 4.437 4.350 -0.087 0.000 0.283 47 T C 1.073 175.650 174.700 -0.205 0.000 1.000 47 T CA -0.362 61.517 62.100 -0.368 0.000 0.977 47 T CB 1.326 69.796 68.868 -0.663 0.000 0.979 47 T HN 0.688 nan 8.240 nan 0.000 0.446 48 S N 3.345 118.988 115.700 -0.095 0.000 2.500 48 S HA -0.014 4.404 4.470 -0.087 0.000 0.239 48 S C 2.328 176.872 174.600 -0.093 0.000 0.989 48 S CA 0.739 58.920 58.200 -0.032 0.000 0.951 48 S CB -0.600 62.643 63.200 0.071 0.000 0.759 48 S HN 0.893 nan 8.310 nan 0.000 0.523 49 A N 1.997 124.491 122.820 -0.544 0.000 1.940 49 A HA -0.048 4.220 4.320 -0.087 0.000 0.219 49 A C 2.441 179.877 177.584 -0.247 0.000 1.176 49 A CA 1.868 53.487 52.037 -0.698 0.000 0.631 49 A CB -1.167 17.352 19.000 -0.802 0.000 0.814 49 A HN 0.571 nan 8.150 nan 0.000 0.446 50 S N -0.090 115.504 115.700 -0.176 0.000 2.356 50 S HA -0.025 4.393 4.470 -0.087 0.000 0.223 50 S C 2.299 176.851 174.600 -0.080 0.000 1.032 50 S CA 1.184 59.326 58.200 -0.096 0.000 1.005 50 S CB -0.467 62.694 63.200 -0.066 0.000 0.867 50 S HN 0.811 nan 8.310 nan 0.000 0.449 51 A N 1.305 124.079 122.820 -0.076 0.000 1.930 51 A HA 0.023 4.291 4.320 -0.087 0.000 0.217 51 A C 2.080 179.674 177.584 0.015 0.000 1.175 51 A CA 1.061 53.057 52.037 -0.068 0.000 0.627 51 A CB -0.634 18.308 19.000 -0.097 0.000 0.815 51 A HN 0.397 nan 8.150 nan 0.000 0.443 52 L N -0.177 121.113 121.223 0.113 0.000 2.079 52 L HA -0.183 4.105 4.340 -0.087 0.000 0.210 52 L C 2.520 179.429 176.870 0.065 0.000 1.081 52 L CA 2.083 57.043 54.840 0.200 0.000 0.752 52 L CB -1.105 41.132 42.059 0.296 0.000 0.896 52 L HN 0.529 nan 8.230 nan 0.000 0.433 53 C N -1.501 117.801 119.300 0.003 0.000 2.393 53 C HA -0.201 4.207 4.460 -0.087 0.000 0.276 53 C C 2.703 177.673 174.990 -0.034 0.000 1.215 53 C CA 1.426 60.428 59.018 -0.028 0.000 1.743 53 C CB -0.961 26.749 27.740 -0.049 0.000 2.044 53 C HN 0.485 nan 8.230 nan 0.000 0.464 54 V N 1.449 121.336 119.914 -0.045 0.000 2.343 54 V HA -0.133 3.934 4.120 -0.087 0.000 0.247 54 V C 2.884 178.973 176.094 -0.009 0.000 1.051 54 V CA 2.267 64.535 62.300 -0.053 0.000 1.036 54 V CB -1.347 30.419 31.823 -0.095 0.000 0.654 54 V HN 0.709 nan 8.190 nan 0.000 0.451 55 A N -0.138 122.700 122.820 0.029 0.000 1.969 55 A HA -0.032 4.236 4.320 -0.087 0.000 0.218 55 A C 2.397 179.997 177.584 0.028 0.000 1.169 55 A CA 1.843 53.951 52.037 0.117 0.000 0.635 55 A CB -0.646 18.484 19.000 0.216 0.000 0.810 55 A HN 0.554 nan 8.150 nan 0.000 0.445 56 A N -1.137 121.668 122.820 -0.025 0.000 1.898 56 A HA -0.187 4.081 4.320 -0.087 0.000 0.216 56 A C 2.368 179.894 177.584 -0.097 0.000 1.181 56 A CA 1.575 53.544 52.037 -0.113 0.000 0.620 56 A CB -1.366 17.570 19.000 -0.107 0.000 0.819 56 A HN 0.733 nan 8.150 nan 0.000 0.442 57 C N -0.176 119.093 119.300 -0.051 0.000 2.429 57 C HA -0.107 4.301 4.460 -0.087 0.000 0.277 57 C C 2.588 177.565 174.990 -0.022 0.000 1.262 57 C CA 1.573 60.569 59.018 -0.037 0.000 1.733 57 C CB -1.279 26.441 27.740 -0.034 0.000 2.010 57 C HN 0.698 nan 8.230 nan 0.000 0.483 58 E N -0.014 120.185 120.200 -0.002 0.000 2.047 58 E HA -0.203 4.095 4.350 -0.087 0.000 0.191 58 E C 1.984 178.582 176.600 -0.004 0.000 0.987 58 E CA 1.206 57.617 56.400 0.018 0.000 0.799 58 E CB -0.409 29.337 29.700 0.076 0.000 0.752 58 E HN 0.567 nan 8.360 nan 0.000 0.449 59 L N 1.214 122.416 121.223 -0.034 0.000 2.085 59 L HA -0.196 4.092 4.340 -0.087 0.000 0.218 59 L C 2.135 178.986 176.870 -0.031 0.000 1.080 59 L CA 1.826 56.621 54.840 -0.074 0.000 0.776 59 L CB -0.391 41.551 42.059 -0.195 0.000 0.891 59 L HN 0.159 nan 8.230 nan 0.000 0.437 60 V N -3.659 116.241 119.914 -0.024 0.000 3.542 60 V HA 0.600 4.668 4.120 -0.087 0.000 0.296 60 V C 1.326 177.435 176.094 0.026 0.000 1.364 60 V CA 0.320 62.638 62.300 0.031 0.000 1.118 60 V CB -0.414 31.435 31.823 0.043 0.000 0.972 60 V HN 0.649 nan 8.190 nan 0.000 0.430 61 G N -0.674 108.133 108.800 0.012 0.000 2.163 61 G HA2 -0.081 3.827 3.960 -0.087 0.000 0.213 61 G HA3 -0.081 3.827 3.960 -0.087 0.000 0.213 61 G C 0.524 175.428 174.900 0.007 0.000 0.991 61 G CA -0.160 44.947 45.100 0.012 0.000 0.653 61 G HN 1.331 nan 8.290 nan 0.000 0.518 62 G N -0.361 108.440 108.800 0.002 0.000 2.572 62 G HA2 0.494 4.402 3.960 -0.087 0.000 0.261 62 G HA3 0.494 4.402 3.960 -0.087 0.000 0.261 62 G C -0.204 174.696 174.900 -0.001 0.000 1.197 62 G CA 0.513 45.611 45.100 -0.003 0.000 0.870 62 G HN 0.394 nan 8.290 nan 0.000 0.548 63 D N -1.617 118.781 120.400 -0.004 0.000 2.329 63 D HA 0.170 4.758 4.640 -0.087 0.000 0.246 63 D C 1.880 178.171 176.300 -0.015 0.000 1.111 63 D CA -0.603 53.395 54.000 -0.004 0.000 0.941 63 D CB 0.889 41.687 40.800 -0.004 0.000 1.169 63 D HN 0.420 nan 8.370 nan 0.000 0.441 64 R N 0.542 121.032 120.500 -0.016 0.000 2.189 64 R HA -0.056 4.232 4.340 -0.087 0.000 0.218 64 R C 1.539 177.800 176.300 -0.066 0.000 1.074 64 R CA 1.231 57.307 56.100 -0.040 0.000 0.991 64 R CB -0.477 29.799 30.300 -0.039 0.000 0.883 64 R HN 0.356 nan 8.270 nan 0.000 0.457 65 S N 0.638 116.309 115.700 -0.048 0.000 2.447 65 S HA -0.116 4.302 4.470 -0.087 0.000 0.233 65 S C 1.148 175.704 174.600 -0.073 0.000 1.006 65 S CA 1.092 59.258 58.200 -0.057 0.000 0.957 65 S CB -0.067 63.122 63.200 -0.018 0.000 0.773 65 S HN 0.268 nan 8.310 nan 0.000 0.507 66 D N 2.026 122.393 120.400 -0.056 0.000 2.269 66 D HA 0.165 4.753 4.640 -0.087 0.000 0.208 66 D C 1.640 177.896 176.300 -0.074 0.000 0.963 66 D CA 1.258 55.227 54.000 -0.051 0.000 0.864 66 D CB -0.133 40.647 40.800 -0.032 0.000 0.936 66 D HN 0.633 nan 8.370 nan 0.000 0.505 67 A N -0.557 122.205 122.820 -0.097 0.000 2.469 67 A HA 0.183 4.451 4.320 -0.087 0.000 0.245 67 A C 1.684 179.163 177.584 -0.175 0.000 1.221 67 A CA -0.165 51.807 52.037 -0.109 0.000 0.946 67 A CB 0.199 19.151 19.000 -0.080 0.000 1.049 67 A HN -0.029 nan 8.150 nan 0.000 0.529 68 M N 0.549 119.992 119.600 -0.261 0.000 2.117 68 M HA -0.025 4.403 4.480 -0.087 0.000 0.262 68 M C 2.179 178.098 176.300 -0.635 0.000 1.065 68 M CA 1.715 56.739 55.300 -0.460 0.000 1.114 68 M CB -0.759 31.486 32.600 -0.592 0.000 1.361 68 M HN 0.444 nan 8.290 nan 0.000 0.408 69 A N -0.666 121.827 122.820 -0.545 0.000 1.877 69 A HA 0.013 4.280 4.320 -0.087 0.000 0.216 69 A C 2.353 179.872 177.584 -0.107 0.000 1.186 69 A CA 2.158 54.027 52.037 -0.279 0.000 0.620 69 A CB -1.375 17.580 19.000 -0.076 0.000 0.822 69 A HN 0.560 nan 8.150 nan 0.000 0.443 70 A N -0.087 122.670 122.820 -0.104 0.000 1.877 70 A HA 0.125 4.393 4.320 -0.087 0.000 0.216 70 A C 2.531 180.084 177.584 -0.051 0.000 1.186 70 A CA 2.280 54.282 52.037 -0.058 0.000 0.620 70 A CB -1.115 17.850 19.000 -0.059 0.000 0.822 70 A HN 1.117 nan 8.150 nan 0.000 0.443 71 A N -0.289 122.481 122.820 -0.084 0.000 1.933 71 A HA 0.141 4.409 4.320 -0.087 0.000 0.218 71 A C 2.482 180.056 177.584 -0.016 0.000 1.175 71 A CA 2.182 54.179 52.037 -0.066 0.000 0.628 71 A CB -0.936 18.004 19.000 -0.101 0.000 0.814 71 A HN 1.062 nan 8.150 nan 0.000 0.444 72 A N -0.282 122.536 122.820 -0.004 0.000 1.897 72 A HA 0.244 4.512 4.320 -0.087 0.000 0.215 72 A C 2.492 180.162 177.584 0.144 0.000 1.181 72 A CA 1.818 53.924 52.037 0.114 0.000 0.620 72 A CB -0.961 18.183 19.000 0.239 0.000 0.821 72 A HN 1.027 nan 8.150 nan 0.000 0.443 73 A N -0.438 122.438 122.820 0.094 0.000 1.933 73 A HA -0.014 4.254 4.320 -0.087 0.000 0.218 73 A C 2.216 179.832 177.584 0.053 0.000 1.175 73 A CA 1.791 53.875 52.037 0.079 0.000 0.628 73 A CB -0.921 18.106 19.000 0.044 0.000 0.814 73 A HN 0.368 nan 8.150 nan 0.000 0.444 74 V N -0.404 119.531 119.914 0.035 0.000 2.295 74 V HA -0.305 3.763 4.120 -0.087 0.000 0.246 74 V C 2.489 178.607 176.094 0.039 0.000 1.049 74 V CA 2.576 64.884 62.300 0.013 0.000 1.024 74 V CB -1.012 30.796 31.823 -0.025 0.000 0.648 74 V HN 0.874 nan 8.190 nan 0.000 0.447 75 H N 0.003 119.059 119.070 -0.024 0.000 2.319 75 H HA -0.157 4.345 4.556 -0.090 0.000 0.299 75 H C 2.015 177.360 175.328 0.029 0.000 1.092 75 H CA 2.082 58.125 56.048 -0.009 0.000 1.302 75 H CB -0.279 29.457 29.762 -0.042 0.000 1.373 75 H HN 0.341 nan 8.280 nan 0.000 0.497 76 L N -0.699 120.490 121.223 -0.055 0.000 2.083 76 L HA -0.181 4.107 4.340 -0.087 0.000 0.209 76 L C 2.443 179.246 176.870 -0.111 0.000 1.083 76 L CA 0.892 55.662 54.840 -0.117 0.000 0.752 76 L CB -0.345 41.733 42.059 0.031 0.000 0.899 76 L HN 0.363 nan 8.230 nan 0.000 0.433 77 M N -0.761 118.813 119.600 -0.043 0.000 2.080 77 M HA -0.254 4.174 4.480 -0.087 0.000 0.260 77 M C 2.389 178.661 176.300 -0.047 0.000 1.068 77 M CA 1.893 57.171 55.300 -0.037 0.000 1.109 77 M CB -1.465 31.131 32.600 -0.006 0.000 1.342 77 M HN 0.329 nan 8.290 nan 0.000 0.405 78 H N 0.434 119.421 119.070 -0.137 0.000 2.319 78 H HA -0.082 4.423 4.556 -0.084 0.000 0.299 78 H C 1.879 177.116 175.328 -0.152 0.000 1.092 78 H CA 2.137 58.105 56.048 -0.133 0.000 1.302 78 H CB -0.196 29.471 29.762 -0.157 0.000 1.373 78 H HN 0.073 nan 8.280 nan 0.000 0.497 79 V N 0.907 120.562 119.914 -0.432 0.000 2.343 79 V HA -0.263 3.805 4.120 -0.087 0.000 0.247 79 V C 2.790 178.727 176.094 -0.262 0.000 1.051 79 V CA 1.710 63.750 62.300 -0.433 0.000 1.036 79 V CB -1.327 30.233 31.823 -0.438 0.000 0.654 79 V HN 0.743 nan 8.190 nan 0.000 0.451 80 A N -0.013 122.663 122.820 -0.241 0.000 1.877 80 A HA -0.150 4.118 4.320 -0.087 0.000 0.216 80 A C 2.455 179.873 177.584 -0.276 0.000 1.186 80 A CA 2.235 54.103 52.037 -0.281 0.000 0.620 80 A CB -0.916 17.930 19.000 -0.257 0.000 0.822 80 A HN 0.575 nan 8.150 nan 0.000 0.443 81 A N -1.404 121.319 122.820 -0.163 0.000 1.865 81 A HA -0.180 4.088 4.320 -0.087 0.000 0.217 81 A C 2.179 179.739 177.584 -0.041 0.000 1.191 81 A CA 1.858 53.852 52.037 -0.072 0.000 0.623 81 A CB -0.999 17.988 19.000 -0.022 0.000 0.826 81 A HN 0.757 nan 8.150 nan 0.000 0.444 82 Y N 1.353 121.508 120.300 -0.241 0.000 2.128 82 Y HA -0.235 4.265 4.550 -0.084 0.000 0.284 82 Y C 2.740 178.580 175.900 -0.099 0.000 1.154 82 Y CA 2.498 60.471 58.100 -0.213 0.000 1.149 82 Y CB -0.766 37.452 38.460 -0.403 0.000 0.976 82 Y HN 0.342 nan 8.280 nan 0.000 0.505 83 T N -0.711 113.832 114.554 -0.019 0.000 2.684 83 T HA -0.248 4.050 4.350 -0.087 0.000 0.267 83 T C 1.582 176.331 174.700 0.082 0.000 1.036 83 T CA 2.087 64.191 62.100 0.007 0.000 1.148 83 T CB -0.632 68.239 68.868 0.006 0.000 0.863 83 T HN 0.590 nan 8.240 nan 0.000 0.436 84 H N 0.395 119.427 119.070 -0.064 0.000 2.423 84 H HA 0.034 4.540 4.556 -0.084 0.000 0.297 84 H C 2.428 177.715 175.328 -0.068 0.000 1.075 84 H CA 0.799 56.815 56.048 -0.054 0.000 1.342 84 H CB 0.155 29.893 29.762 -0.039 0.000 1.395 84 H HN 0.445 nan 8.280 nan 0.000 0.530 85 E N 0.374 120.588 120.200 0.024 0.000 2.150 85 E HA -0.086 4.212 4.350 -0.087 0.000 0.193 85 E C 1.291 177.839 176.600 -0.086 0.000 0.985 85 E CA 0.521 56.895 56.400 -0.044 0.000 0.814 85 E CB 0.225 29.878 29.700 -0.078 0.000 0.752 85 E HN 0.426 nan 8.360 nan 0.000 0.466 86 N N 0.537 119.159 118.700 -0.130 0.000 2.236 86 N HA 0.011 4.699 4.740 -0.087 0.000 0.196 86 N C -0.191 175.352 175.510 0.055 0.000 1.114 86 N CA -0.092 52.911 53.050 -0.077 0.000 0.859 86 N CB 0.498 38.854 38.487 -0.218 0.000 0.982 86 N HN 0.078 nan 8.380 nan 0.000 0.493 87 L N 3.219 124.446 121.223 0.007 0.000 2.500 87 L HA 0.224 4.512 4.340 -0.087 0.000 0.272 87 L C -2.421 174.398 176.870 -0.085 0.000 1.149 87 L CA -1.318 53.502 54.840 -0.034 0.000 0.897 87 L CB 0.206 42.236 42.059 -0.050 0.000 1.178 87 L HN -0.154 nan 8.230 nan 0.000 0.473 88 P HA 0.158 nan 4.420 nan 0.000 0.270 88 P C -0.422 176.818 177.300 -0.099 0.000 1.242 88 P CA 0.148 63.170 63.100 -0.130 0.000 0.768 88 P CB 0.565 32.150 31.700 -0.192 0.000 0.820 89 L N 1.762 122.939 121.223 -0.075 0.000 2.874 89 L HA 0.316 4.604 4.340 -0.087 0.000 0.229 89 L C 2.205 179.042 176.870 -0.054 0.000 1.200 89 L CA -0.479 54.322 54.840 -0.067 0.000 0.976 89 L CB -0.568 41.454 42.059 -0.062 0.000 1.887 89 L HN 0.197 nan 8.230 nan 0.000 0.543 90 T N 0.247 114.774 114.554 -0.045 0.000 2.624 90 T HA -0.170 4.128 4.350 -0.087 0.000 0.268 90 T C 0.609 175.290 174.700 -0.033 0.000 1.041 90 T CA 2.027 64.106 62.100 -0.036 0.000 1.159 90 T CB -0.286 68.563 68.868 -0.031 0.000 0.863 90 T HN 0.715 nan 8.240 nan 0.000 0.434 91 D N 0.047 120.428 120.400 -0.032 0.000 2.895 91 D HA 0.434 5.022 4.640 -0.087 0.000 0.258 91 D C 0.843 177.126 176.300 -0.028 0.000 1.311 91 D CA 0.242 54.226 54.000 -0.027 0.000 0.843 91 D CB -0.556 40.230 40.800 -0.024 0.000 1.055 91 D HN 0.505 nan 8.370 nan 0.000 0.486 92 G N 1.214 109.993 108.800 -0.034 0.000 2.693 92 G HA2 -0.183 3.725 3.960 -0.087 0.000 0.226 92 G HA3 -0.183 3.725 3.960 -0.087 0.000 0.226 92 G C -2.854 172.023 174.900 -0.038 0.000 1.354 92 G CA -0.585 44.494 45.100 -0.035 0.000 0.873 92 G HN 0.361 nan 8.290 nan 0.000 0.562 93 P HA 0.404 nan 4.420 nan 0.000 0.278 93 P C 1.064 178.349 177.300 -0.026 0.000 1.266 93 P CA -0.568 62.514 63.100 -0.031 0.000 0.807 93 P CB 0.732 32.425 31.700 -0.012 0.000 1.094 94 M N -0.647 118.935 119.600 -0.030 0.000 2.175 94 M HA -0.046 4.382 4.480 -0.087 0.000 0.264 94 M C 1.250 177.539 176.300 -0.018 0.000 1.063 94 M CA 1.458 56.744 55.300 -0.025 0.000 1.119 94 M CB -0.250 32.337 32.600 -0.022 0.000 1.377 94 M HN 0.302 nan 8.290 nan 0.000 0.415 95 S N 0.541 116.225 115.700 -0.026 0.000 2.489 95 S HA 0.131 4.549 4.470 -0.087 0.000 0.277 95 S C 0.824 175.418 174.600 -0.009 0.000 1.230 95 S CA -0.390 57.797 58.200 -0.022 0.000 1.053 95 S CB 0.812 63.979 63.200 -0.054 0.000 0.955 95 S HN 0.197 nan 8.310 nan 0.000 0.488 96 K N 2.101 122.503 120.400 0.003 0.000 2.365 96 K HA 0.021 4.289 4.320 -0.087 0.000 0.197 96 K C 0.550 177.159 176.600 0.014 0.000 1.042 96 K CA 0.326 56.619 56.287 0.009 0.000 0.987 96 K CB 0.062 32.570 32.500 0.013 0.000 0.779 96 K HN 0.716 nan 8.250 nan 0.000 0.484 97 S N 1.733 117.442 115.700 0.015 0.000 2.405 97 S HA 0.170 4.588 4.470 -0.087 0.000 0.291 97 S C -0.330 174.277 174.600 0.013 0.000 1.137 97 S CA -0.665 57.547 58.200 0.020 0.000 1.061 97 S CB 0.547 63.766 63.200 0.031 0.000 1.001 97 S HN 0.055 nan 8.310 nan 0.000 0.507 98 E N 2.368 122.581 120.200 0.021 0.000 2.390 98 E HA 0.461 4.759 4.350 -0.087 0.000 0.261 98 E C 0.339 176.940 176.600 0.002 0.000 1.076 98 E CA -0.325 56.092 56.400 0.027 0.000 0.905 98 E CB 0.700 30.427 29.700 0.045 0.000 0.984 98 E HN 0.838 nan 8.360 nan 0.000 0.427 99 I N -2.139 118.404 120.570 -0.044 0.000 3.206 99 I HA 0.383 4.501 4.170 -0.087 0.000 0.313 99 I C -0.642 175.339 176.117 -0.226 0.000 1.103 99 I CA -1.304 59.920 61.300 -0.127 0.000 0.985 99 I CB 1.665 39.565 38.000 -0.167 0.000 1.240 99 I HN 0.168 nan 8.210 nan 0.000 0.464 100 Q N 2.149 121.840 119.800 -0.183 0.000 2.259 100 Q HA 0.388 4.676 4.340 -0.087 0.000 0.249 100 Q C -1.086 174.740 176.000 -0.291 0.000 0.914 100 Q CA -0.051 55.669 55.803 -0.139 0.000 0.904 100 Q CB 0.882 29.607 28.738 -0.022 0.000 1.213 100 Q HN 0.595 nan 8.270 nan 0.000 0.428 101 H N 1.570 120.679 119.070 0.064 0.000 2.646 101 H HA 0.157 4.661 4.556 -0.087 0.000 0.328 101 H C 0.385 175.726 175.328 0.021 0.000 0.998 101 H CA -0.336 55.762 56.048 0.083 0.000 1.225 101 H CB 1.654 31.457 29.762 0.068 0.000 1.457 101 H HN 0.577 nan 8.280 nan 0.000 0.505 102 K N 2.935 123.380 120.400 0.076 0.000 2.366 102 K HA 0.057 4.325 4.320 -0.087 0.000 0.198 102 K C -0.497 175.813 176.600 -0.484 0.000 1.044 102 K CA 0.741 56.871 56.287 -0.262 0.000 0.973 102 K CB 0.444 32.629 32.500 -0.525 0.000 0.767 102 K HN 0.169 nan 8.250 nan 0.000 0.475 103 F N 0.529 120.522 119.950 0.072 0.000 2.579 103 F HA 0.265 4.740 4.527 -0.087 0.000 0.324 103 F C 0.014 175.839 175.800 0.043 0.000 1.058 103 F CA -1.241 56.786 58.000 0.045 0.000 0.944 103 F CB 1.265 40.295 39.000 0.050 0.000 1.245 103 F HN -0.154 nan 8.300 nan 0.000 0.477 104 D N 2.315 122.846 120.400 0.218 0.000 2.368 104 D HA 0.117 4.705 4.640 -0.087 0.000 0.240 104 D C -1.658 174.676 176.300 0.058 0.000 1.169 104 D CA -0.556 53.499 54.000 0.091 0.000 0.906 104 D CB 0.480 41.318 40.800 0.064 0.000 1.187 104 D HN 0.179 nan 8.370 nan 0.000 0.435 105 P HA -0.196 nan 4.420 nan 0.000 0.215 105 P C 0.847 178.134 177.300 -0.021 0.000 1.157 105 P CA 1.334 64.405 63.100 -0.048 0.000 0.874 105 P CB 0.016 31.668 31.700 -0.080 0.000 0.790 106 N N -0.446 118.246 118.700 -0.014 0.000 2.149 106 N HA -0.163 4.525 4.740 -0.087 0.000 0.188 106 N C 1.478 176.983 175.510 -0.010 0.000 1.019 106 N CA 1.643 54.684 53.050 -0.016 0.000 0.857 106 N CB -1.527 36.952 38.487 -0.012 0.000 0.997 106 N HN 0.114 nan 8.380 nan 0.000 0.426 107 I N 1.057 121.632 120.570 0.008 0.000 2.286 107 I HA -0.093 4.025 4.170 -0.087 0.000 0.245 107 I C 2.072 178.169 176.117 -0.033 0.000 1.104 107 I CA 0.913 62.200 61.300 -0.022 0.000 1.397 107 I CB -1.146 36.855 38.000 0.002 0.000 1.072 107 I HN 0.270 nan 8.210 nan 0.000 0.417 108 E N 0.631 120.849 120.200 0.029 0.000 2.110 108 E HA -0.244 4.054 4.350 -0.087 0.000 0.193 108 E C 2.163 178.820 176.600 0.095 0.000 0.988 108 E CA 0.950 57.389 56.400 0.065 0.000 0.804 108 E CB -0.168 29.603 29.700 0.119 0.000 0.745 108 E HN 0.266 nan 8.360 nan 0.000 0.458 109 L N 1.268 122.520 121.223 0.047 0.000 1.994 109 L HA -0.163 4.125 4.340 -0.087 0.000 0.208 109 L C 2.178 179.124 176.870 0.127 0.000 1.071 109 L CA 1.574 56.436 54.840 0.037 0.000 0.745 109 L CB -0.488 41.524 42.059 -0.078 0.000 0.892 109 L HN 0.175 nan 8.230 nan 0.000 0.431 110 L N -3.113 118.129 121.223 0.031 0.000 2.156 110 L HA 0.019 4.307 4.340 -0.087 0.000 0.208 110 L C 2.096 178.950 176.870 -0.026 0.000 1.095 110 L CA 2.016 56.859 54.840 0.004 0.000 0.770 110 L CB -2.097 39.943 42.059 -0.032 0.000 0.914 110 L HN 0.099 nan 8.230 nan 0.000 0.439 111 T N 0.567 115.087 114.554 -0.056 0.000 2.788 111 T HA -0.045 4.253 4.350 -0.087 0.000 0.268 111 T C 1.914 176.548 174.700 -0.111 0.000 1.044 111 T CA 1.424 63.452 62.100 -0.120 0.000 1.139 111 T CB -0.925 67.848 68.868 -0.158 0.000 0.867 111 T HN 0.621 nan 8.240 nan 0.000 0.454 112 G N 1.647 110.410 108.800 -0.060 0.000 2.418 112 G HA2 -0.226 3.682 3.960 -0.087 0.000 0.217 112 G HA3 -0.226 3.682 3.960 -0.087 0.000 0.217 112 G C 1.281 176.063 174.900 -0.197 0.000 1.158 112 G CA 0.909 45.850 45.100 -0.265 0.000 0.771 112 G HN 0.372 nan 8.290 nan 0.000 0.545 113 D N 0.523 120.920 120.400 -0.005 0.000 2.144 113 D HA -0.041 4.547 4.640 -0.087 0.000 0.199 113 D C 2.617 178.901 176.300 -0.026 0.000 0.984 113 D CA 1.235 55.244 54.000 0.015 0.000 0.834 113 D CB -0.592 40.243 40.800 0.059 0.000 0.955 113 D HN 0.329 nan 8.370 nan 0.000 0.465 114 G N 0.235 108.999 108.800 -0.060 0.000 2.408 114 G HA2 -0.131 3.777 3.960 -0.087 0.000 0.215 114 G HA3 -0.131 3.777 3.960 -0.087 0.000 0.215 114 G C 1.755 176.629 174.900 -0.044 0.000 1.156 114 G CA -0.008 45.052 45.100 -0.067 0.000 0.793 114 G HN 0.244 nan 8.290 nan 0.000 0.535 115 I N 0.575 121.086 120.570 -0.099 0.000 2.286 115 I HA -0.124 3.994 4.170 -0.087 0.000 0.248 115 I C 2.582 178.706 176.117 0.011 0.000 1.115 115 I CA 0.586 61.839 61.300 -0.077 0.000 1.392 115 I CB -0.102 37.804 38.000 -0.156 0.000 1.065 115 I HN 0.157 nan 8.210 nan 0.000 0.418 116 I N 1.223 121.775 120.570 -0.029 0.000 2.091 116 I HA -0.242 3.876 4.170 -0.087 0.000 0.239 116 I C -0.314 175.827 176.117 0.041 0.000 1.061 116 I CA 1.775 63.071 61.300 -0.008 0.000 1.317 116 I CB -1.766 36.217 38.000 -0.029 0.000 1.031 116 I HN 0.214 nan 8.210 nan 0.000 0.401 117 P HA -0.162 nan 4.420 nan 0.000 0.222 117 P C 1.799 179.152 177.300 0.089 0.000 1.153 117 P CA 1.256 64.390 63.100 0.057 0.000 0.798 117 P CB -0.183 31.544 31.700 0.046 0.000 0.796 118 F N 2.169 122.113 119.950 -0.009 0.000 2.091 118 F HA -0.143 4.330 4.527 -0.091 0.000 0.299 118 F C 2.413 178.231 175.800 0.031 0.000 1.103 118 F CA 2.379 60.388 58.000 0.015 0.000 1.228 118 F CB -1.068 37.937 39.000 0.008 0.000 0.984 118 F HN -0.077 nan 8.300 nan 0.000 0.477 119 G N 0.426 109.361 108.800 0.226 0.000 2.440 119 G HA2 -0.253 3.655 3.960 -0.087 0.000 0.218 119 G HA3 -0.253 3.655 3.960 -0.087 0.000 0.218 119 G C 1.678 176.593 174.900 0.025 0.000 1.154 119 G CA 1.259 46.434 45.100 0.125 0.000 0.767 119 G HN 0.444 nan 8.290 nan 0.000 0.552 120 L N 0.007 121.238 121.223 0.013 0.000 2.141 120 L HA 0.035 4.323 4.340 -0.087 0.000 0.209 120 L C 2.668 179.514 176.870 -0.040 0.000 1.094 120 L CA 1.207 56.041 54.840 -0.009 0.000 0.763 120 L CB -0.337 41.721 42.059 -0.001 0.000 0.908 120 L HN 0.325 nan 8.230 nan 0.000 0.437 121 E N 0.900 121.051 120.200 -0.082 0.000 2.047 121 E HA -0.197 4.101 4.350 -0.087 0.000 0.191 121 E C 2.360 178.867 176.600 -0.155 0.000 0.987 121 E CA 0.986 57.308 56.400 -0.130 0.000 0.799 121 E CB 0.014 29.599 29.700 -0.193 0.000 0.752 121 E HN 0.449 nan 8.360 nan 0.000 0.449 122 L N 0.190 121.286 121.223 -0.212 0.000 2.012 122 L HA -0.224 4.064 4.340 -0.087 0.000 0.210 122 L C 2.825 179.689 176.870 -0.010 0.000 1.073 122 L CA 1.347 56.121 54.840 -0.111 0.000 0.748 122 L CB -0.487 41.554 42.059 -0.030 0.000 0.891 122 L HN 0.319 nan 8.230 nan 0.000 0.431 123 M N 0.302 119.896 119.600 -0.008 0.000 2.080 123 M HA -0.174 4.254 4.480 -0.087 0.000 0.260 123 M C 2.281 178.574 176.300 -0.012 0.000 1.068 123 M CA 2.184 57.482 55.300 -0.004 0.000 1.109 123 M CB -0.405 32.191 32.600 -0.007 0.000 1.342 123 M HN 0.185 nan 8.290 nan 0.000 0.405 124 A N -0.266 122.540 122.820 -0.022 0.000 1.972 124 A HA -0.131 4.137 4.320 -0.087 0.000 0.219 124 A C 2.220 179.794 177.584 -0.018 0.000 1.169 124 A CA 1.648 53.673 52.037 -0.020 0.000 0.635 124 A CB -0.613 18.372 19.000 -0.025 0.000 0.810 124 A HN 0.610 nan 8.150 nan 0.000 0.446 125 R N -0.079 120.407 120.500 -0.024 0.000 2.317 125 R HA 0.016 4.304 4.340 -0.087 0.000 0.208 125 R C 2.178 178.480 176.300 0.004 0.000 0.914 125 R CA 0.797 56.886 56.100 -0.017 0.000 1.060 125 R CB -0.030 30.247 30.300 -0.037 0.000 1.015 125 R HN 0.734 nan 8.270 nan 0.000 0.498 126 S N 1.071 116.780 115.700 0.015 0.000 2.371 126 S HA -0.128 4.290 4.470 -0.087 0.000 0.224 126 S C 1.198 175.808 174.600 0.016 0.000 1.029 126 S CA 0.148 58.367 58.200 0.031 0.000 0.978 126 S CB -0.267 62.953 63.200 0.032 0.000 0.833 126 S HN 0.256 nan 8.310 nan 0.000 0.466 127 M N 1.855 121.458 119.600 0.005 0.000 2.228 127 M HA 0.292 4.720 4.480 -0.087 0.000 0.303 127 M C 0.613 176.915 176.300 0.003 0.000 1.099 127 M CA 1.613 56.914 55.300 0.002 0.000 1.171 127 M CB -0.090 32.509 32.600 -0.002 0.000 1.412 127 M HN 0.335 nan 8.290 nan 0.000 0.447 128 D N -1.734 118.668 120.400 0.003 0.000 1.839 128 D HA -0.144 4.444 4.640 -0.087 0.000 0.189 128 D C -1.559 174.743 176.300 0.004 0.000 1.186 128 D CA 1.241 55.242 54.000 0.003 0.000 1.191 128 D CB -2.283 38.518 40.800 0.001 0.000 1.310 128 D HN 0.635 nan 8.370 nan 0.000 0.607 129 P HA -0.122 nan 4.420 nan 0.000 0.217 129 P C 1.225 178.528 177.300 0.005 0.000 1.162 129 P CA 2.850 65.954 63.100 0.007 0.000 0.901 129 P CB -0.080 31.627 31.700 0.011 0.000 0.793 130 T N -1.814 112.743 114.554 0.005 0.000 3.132 130 T HA 0.177 4.475 4.350 -0.087 0.000 0.274 130 T C -0.495 174.206 174.700 0.003 0.000 1.011 130 T CA -0.418 61.684 62.100 0.004 0.000 0.899 130 T CB -0.619 68.251 68.868 0.004 0.000 1.089 130 T HN -0.146 nan 8.240 nan 0.000 0.543 131 R N 1.431 121.932 120.500 0.002 0.000 2.658 131 R HA -0.096 4.192 4.340 -0.087 0.000 0.314 131 R C -1.445 174.856 176.300 0.001 0.000 0.984 131 R CA 0.215 56.316 56.100 0.002 0.000 0.654 131 R CB -3.082 27.219 30.300 0.001 0.000 1.784 131 R HN 0.605 nan 8.270 nan 0.000 0.441 132 N N 2.812 121.512 118.700 0.001 0.000 2.443 132 N HA 0.304 4.992 4.740 -0.087 0.000 0.269 132 N C -0.516 174.993 175.510 -0.002 0.000 0.985 132 N CA -0.951 52.099 53.050 -0.000 0.000 0.921 132 N CB 1.018 39.505 38.487 -0.000 0.000 1.195 132 N HN 0.328 nan 8.380 nan 0.000 0.492 133 N N 1.070 119.769 118.700 -0.002 0.000 2.671 133 N HA -0.126 4.562 4.740 -0.087 0.000 0.261 133 N C -2.284 173.224 175.510 -0.003 0.000 1.053 133 N CA 0.085 53.133 53.050 -0.003 0.000 0.732 133 N CB -0.828 37.656 38.487 -0.004 0.000 0.887 133 N HN 0.498 nan 8.380 nan 0.000 0.546 134 P HA -0.070 nan 4.420 nan 0.000 0.218 134 P C 1.162 178.461 177.300 -0.003 0.000 1.152 134 P CA 1.045 64.144 63.100 -0.002 0.000 0.826 134 P CB 0.204 31.903 31.700 -0.002 0.000 0.790 135 D N -0.778 119.621 120.400 -0.002 0.000 2.183 135 D HA -0.100 4.488 4.640 -0.087 0.000 0.203 135 D C 2.070 178.369 176.300 -0.002 0.000 0.969 135 D CA 0.894 54.893 54.000 -0.001 0.000 0.842 135 D CB -0.100 40.700 40.800 -0.000 0.000 0.957 135 D HN -0.117 nan 8.370 nan 0.000 0.484 136 R N -0.325 120.174 120.500 -0.002 0.000 2.062 136 R HA 0.007 4.295 4.340 -0.087 0.000 0.231 136 R C 2.449 178.745 176.300 -0.006 0.000 1.136 136 R CA 1.048 57.146 56.100 -0.004 0.000 0.948 136 R CB -0.303 29.995 30.300 -0.004 0.000 0.845 136 R HN 0.270 nan 8.270 nan 0.000 0.430 137 I N 0.501 121.066 120.570 -0.007 0.000 2.394 137 I HA -0.261 3.857 4.170 -0.087 0.000 0.251 137 I C 2.029 178.141 176.117 -0.008 0.000 1.136 137 I CA 0.635 61.930 61.300 -0.009 0.000 1.425 137 I CB -0.022 37.973 38.000 -0.009 0.000 1.079 137 I HN 0.136 nan 8.210 nan 0.000 0.425 138 L N 0.617 121.836 121.223 -0.006 0.000 2.046 138 L HA -0.205 4.083 4.340 -0.087 0.000 0.208 138 L C 2.565 179.432 176.870 -0.005 0.000 1.077 138 L CA 1.791 56.628 54.840 -0.005 0.000 0.747 138 L CB -0.752 41.305 42.059 -0.003 0.000 0.896 138 L HN 0.130 nan 8.230 nan 0.000 0.432 139 R N -1.051 119.446 120.500 -0.004 0.000 2.092 139 R HA -0.125 4.163 4.340 -0.087 0.000 0.231 139 R C 2.143 178.440 176.300 -0.006 0.000 1.119 139 R CA 1.197 57.295 56.100 -0.004 0.000 0.970 139 R CB -0.216 30.083 30.300 -0.002 0.000 0.864 139 R HN 0.425 nan 8.270 nan 0.000 0.440 140 A N 0.667 123.482 122.820 -0.008 0.000 1.933 140 A HA -0.127 4.141 4.320 -0.087 0.000 0.218 140 A C 2.065 179.643 177.584 -0.010 0.000 1.175 140 A CA 1.186 53.216 52.037 -0.011 0.000 0.628 140 A CB -0.371 18.620 19.000 -0.015 0.000 0.814 140 A HN 0.345 nan 8.150 nan 0.000 0.444 141 I N -0.535 120.030 120.570 -0.008 0.000 2.252 141 I HA -0.222 3.896 4.170 -0.087 0.000 0.245 141 I C 2.221 178.335 176.117 -0.005 0.000 1.102 141 I CA 1.054 62.350 61.300 -0.007 0.000 1.385 141 I CB -0.214 37.782 38.000 -0.007 0.000 1.064 141 I HN 0.294 nan 8.210 nan 0.000 0.414 142 I N 0.353 120.920 120.570 -0.005 0.000 2.151 142 I HA -0.310 3.808 4.170 -0.087 0.000 0.243 142 I C 2.533 178.647 176.117 -0.004 0.000 1.080 142 I CA 1.325 62.623 61.300 -0.004 0.000 1.339 142 I CB -0.411 37.588 38.000 -0.003 0.000 1.039 142 I HN 0.222 nan 8.210 nan 0.000 0.409 143 E N 0.585 120.781 120.200 -0.006 0.000 2.058 143 E HA -0.195 4.103 4.350 -0.087 0.000 0.194 143 E C 2.325 178.920 176.600 -0.008 0.000 0.997 143 E CA 1.393 57.788 56.400 -0.008 0.000 0.801 143 E CB -0.389 29.305 29.700 -0.011 0.000 0.746 143 E HN 0.469 nan 8.360 nan 0.000 0.450 144 L N 0.810 122.029 121.223 -0.007 0.000 2.093 144 L HA -0.141 4.146 4.340 -0.087 0.000 0.208 144 L C 2.669 179.537 176.870 -0.003 0.000 1.085 144 L CA 1.694 56.531 54.840 -0.005 0.000 0.755 144 L CB -0.759 41.298 42.059 -0.003 0.000 0.904 144 L HN 0.198 nan 8.230 nan 0.000 0.435 145 T N -2.638 111.914 114.554 -0.003 0.000 2.867 145 T HA -0.241 4.057 4.350 -0.087 0.000 0.268 145 T C 2.009 176.708 174.700 -0.002 0.000 1.057 145 T CA 0.993 63.093 62.100 -0.001 0.000 1.136 145 T CB -0.303 68.564 68.868 -0.001 0.000 0.874 145 T HN 0.248 nan 8.240 nan 0.000 0.466 146 R N 0.133 120.632 120.500 -0.003 0.000 2.115 146 R HA 0.082 4.369 4.340 -0.087 0.000 0.226 146 R C 2.442 178.740 176.300 -0.004 0.000 1.100 146 R CA 0.941 57.039 56.100 -0.003 0.000 0.980 146 R CB -0.471 29.827 30.300 -0.004 0.000 0.875 146 R HN 0.352 nan 8.270 nan 0.000 0.445 147 V N 0.503 120.414 119.914 -0.005 0.000 2.548 147 V HA -0.166 3.902 4.120 -0.087 0.000 0.249 147 V C 2.012 178.106 176.094 0.000 0.000 1.055 147 V CA 1.525 63.822 62.300 -0.004 0.000 1.065 147 V CB 0.053 31.874 31.823 -0.005 0.000 0.681 147 V HN 0.349 nan 8.190 nan 0.000 0.462 148 M N 0.026 119.626 119.600 0.000 0.000 2.288 148 M HA 0.253 4.681 4.480 -0.087 0.000 0.266 148 M C 1.266 177.570 176.300 0.006 0.000 1.072 148 M CA 1.427 56.728 55.300 0.002 0.000 1.132 148 M CB -0.616 31.982 32.600 -0.002 0.000 1.386 148 M HN 0.346 nan 8.290 nan 0.000 0.432 149 G N -1.788 107.014 108.800 0.004 0.000 3.075 149 G HA2 0.246 4.154 3.960 -0.087 0.000 0.156 149 G HA3 0.246 4.154 3.960 -0.087 0.000 0.156 149 G C 0.648 175.549 174.900 0.002 0.000 1.403 149 G CA 0.177 45.279 45.100 0.004 0.000 1.033 149 G HN 0.282 nan 8.290 nan 0.000 0.589 150 S N 0.013 115.711 115.700 -0.004 0.000 2.474 150 S HA -0.038 4.380 4.470 -0.087 0.000 0.235 150 S C 1.660 176.266 174.600 0.010 0.000 0.997 150 S CA 1.168 59.363 58.200 -0.009 0.000 0.949 150 S CB -0.041 63.146 63.200 -0.022 0.000 0.766 150 S HN 0.601 nan 8.310 nan 0.000 0.517 151 E N 0.399 120.604 120.200 0.009 0.000 2.452 151 E HA 0.185 4.483 4.350 -0.087 0.000 0.197 151 E C 1.355 177.956 176.600 0.001 0.000 1.022 151 E CA 0.286 56.694 56.400 0.014 0.000 0.890 151 E CB 0.394 30.099 29.700 0.008 0.000 0.918 151 E HN 0.516 nan 8.360 nan 0.000 0.496 152 G N 0.589 109.388 108.800 -0.003 0.000 3.359 152 G HA2 0.164 4.072 3.960 -0.087 0.000 0.187 152 G HA3 0.164 4.072 3.960 -0.087 0.000 0.187 152 G C 0.881 175.775 174.900 -0.009 0.000 1.294 152 G CA -0.479 44.611 45.100 -0.016 0.000 0.769 152 G HN -0.043 nan 8.290 nan 0.000 0.733 153 I N 0.613 121.185 120.570 0.003 0.000 2.208 153 I HA -0.168 3.950 4.170 -0.087 0.000 0.245 153 I C 2.735 178.872 176.117 0.032 0.000 1.097 153 I CA 0.866 62.176 61.300 0.016 0.000 1.363 153 I CB -0.111 37.904 38.000 0.024 0.000 1.051 153 I HN 0.076 nan 8.210 nan 0.000 0.413 154 V N 0.101 120.035 119.914 0.034 0.000 2.548 154 V HA -0.193 3.875 4.120 -0.087 0.000 0.249 154 V C 2.494 178.630 176.094 0.068 0.000 1.055 154 V CA 1.431 63.761 62.300 0.050 0.000 1.065 154 V CB -0.531 31.314 31.823 0.036 0.000 0.681 154 V HN 0.379 nan 8.190 nan 0.000 0.462 155 E N 0.830 121.063 120.200 0.055 0.000 2.038 155 E HA -0.184 4.114 4.350 -0.087 0.000 0.195 155 E C 2.331 179.052 176.600 0.202 0.000 1.000 155 E CA 1.672 58.137 56.400 0.108 0.000 0.803 155 E CB -0.716 29.051 29.700 0.112 0.000 0.750 155 E HN 0.551 nan 8.360 nan 0.000 0.448 156 G N 0.938 109.796 108.800 0.097 0.000 2.459 156 G HA2 -0.319 3.589 3.960 -0.087 0.000 0.217 156 G HA3 -0.319 3.589 3.960 -0.087 0.000 0.217 156 G C 1.576 176.552 174.900 0.127 0.000 1.183 156 G CA 1.067 46.214 45.100 0.079 0.000 0.776 156 G HN 0.330 nan 8.290 nan 0.000 0.552 157 Q N -0.981 118.877 119.800 0.096 0.000 2.124 157 Q HA -0.147 4.141 4.340 -0.087 0.000 0.202 157 Q C 2.223 178.273 176.000 0.084 0.000 0.977 157 Q CA 1.356 57.207 55.803 0.080 0.000 0.850 157 Q CB -0.348 28.430 28.738 0.066 0.000 0.901 157 Q HN 0.665 nan 8.270 nan 0.000 0.429 158 Y N 0.908 121.185 120.300 -0.038 0.000 2.097 158 Y HA -0.303 4.195 4.550 -0.087 0.000 0.282 158 Y C 2.136 177.947 175.900 -0.148 0.000 1.152 158 Y CA 1.902 59.924 58.100 -0.131 0.000 1.136 158 Y CB -0.059 38.264 38.460 -0.228 0.000 0.975 158 Y HN 0.221 nan 8.280 nan 0.000 0.498 159 H N -0.614 118.577 119.070 0.201 0.000 2.529 159 H HA -0.052 4.452 4.556 -0.088 0.000 0.277 159 H C 1.932 177.293 175.328 0.055 0.000 0.999 159 H CA 1.248 57.373 56.048 0.128 0.000 1.256 159 H CB -0.095 29.840 29.762 0.289 0.000 1.402 159 H HN 0.573 nan 8.280 nan 0.000 0.566 160 E N 1.003 121.286 120.200 0.138 0.000 2.338 160 E HA -0.078 4.220 4.350 -0.087 0.000 0.197 160 E C 1.952 178.566 176.600 0.023 0.000 1.007 160 E CA 0.023 56.471 56.400 0.081 0.000 0.849 160 E CB 0.144 29.882 29.700 0.064 0.000 0.774 160 E HN 0.386 nan 8.360 nan 0.000 0.506 161 L N -0.335 120.867 121.223 -0.035 0.000 2.027 161 L HA -0.058 4.230 4.340 -0.087 0.000 0.206 161 L C 1.959 178.795 176.870 -0.058 0.000 1.074 161 L CA 0.983 55.777 54.840 -0.076 0.000 0.745 161 L CB -0.301 41.658 42.059 -0.166 0.000 0.898 161 L HN 0.160 nan 8.230 nan 0.000 0.433 162 G N 0.303 109.071 108.800 -0.054 0.000 3.471 162 G HA2 0.271 4.179 3.960 -0.087 0.000 0.254 162 G HA3 0.271 4.179 3.960 -0.087 0.000 0.254 162 G C -0.165 174.745 174.900 0.017 0.000 1.199 162 G CA -0.218 44.870 45.100 -0.021 0.000 1.683 162 G HN -0.057 nan 8.290 nan 0.000 0.625 163 L N 0.430 121.664 121.223 0.018 0.000 2.399 163 L HA 0.574 4.862 4.340 -0.087 0.000 0.265 163 L C -0.217 176.670 176.870 0.029 0.000 1.089 163 L CA -0.618 54.243 54.840 0.036 0.000 0.802 163 L CB 1.406 43.489 42.059 0.040 0.000 1.180 163 L HN 0.343 nan 8.230 nan 0.000 0.454 164 N N 0.037 118.760 118.700 0.038 0.000 2.455 164 N HA 0.443 5.131 4.740 -0.087 0.000 0.278 164 N C -1.756 173.775 175.510 0.036 0.000 1.291 164 N CA -0.897 52.172 53.050 0.030 0.000 0.780 164 N CB 0.950 39.453 38.487 0.027 0.000 1.520 164 N HN 0.417 nan 8.380 nan 0.000 0.486 165 Q N 1.389 121.205 119.800 0.027 0.000 2.409 165 Q HA 0.220 4.508 4.340 -0.087 0.000 0.240 165 Q C -0.123 175.893 176.000 0.027 0.000 1.226 165 Q CA -0.110 55.710 55.803 0.028 0.000 0.895 165 Q CB -0.089 28.660 28.738 0.019 0.000 1.491 165 Q HN 0.651 nan 8.270 nan 0.000 0.509 166 L N 0.594 121.844 121.223 0.044 0.000 4.312 166 L HA -0.409 3.879 4.340 -0.087 0.000 0.427 166 L C -0.514 176.358 176.870 0.003 0.000 1.149 166 L CA 1.605 56.467 54.840 0.036 0.000 0.978 166 L CB -1.225 40.844 42.059 0.017 0.000 1.963 166 L HN 0.664 nan 8.230 nan 0.000 0.970 167 N N -0.027 118.683 118.700 0.017 0.000 2.244 167 N HA -0.007 4.681 4.740 -0.087 0.000 0.189 167 N C 0.288 175.803 175.510 0.009 0.000 1.047 167 N CA 1.042 54.094 53.050 0.003 0.000 0.870 167 N CB -0.170 38.321 38.487 0.008 0.000 1.041 167 N HN 0.542 nan 8.380 nan 0.000 0.448 168 D N 1.582 122.003 120.400 0.035 0.000 2.470 168 D HA 0.082 4.670 4.640 -0.087 0.000 0.226 168 D C 0.913 177.268 176.300 0.092 0.000 1.196 168 D CA -0.198 53.830 54.000 0.048 0.000 0.979 168 D CB 0.379 41.209 40.800 0.048 0.000 1.059 168 D HN -0.043 nan 8.370 nan 0.000 0.515 169 L N 3.120 124.389 121.223 0.078 0.000 2.083 169 L HA -0.117 4.171 4.340 -0.087 0.000 0.209 169 L C 2.066 179.091 176.870 0.258 0.000 1.083 169 L CA 1.514 56.455 54.840 0.169 0.000 0.752 169 L CB -0.282 41.766 42.059 -0.018 0.000 0.899 169 L HN 0.322 nan 8.230 nan 0.000 0.433 170 E N -1.052 119.236 120.200 0.146 0.000 2.106 170 E HA -0.203 4.095 4.350 -0.087 0.000 0.192 170 E C 2.012 178.690 176.600 0.130 0.000 0.984 170 E CA 0.847 57.322 56.400 0.126 0.000 0.806 170 E CB -0.307 29.428 29.700 0.058 0.000 0.750 170 E HN 0.281 nan 8.360 nan 0.000 0.458 171 L N 0.411 121.701 121.223 0.111 0.000 2.093 171 L HA -0.058 4.230 4.340 -0.087 0.000 0.208 171 L C 1.818 178.791 176.870 0.171 0.000 1.085 171 L CA 1.491 56.404 54.840 0.123 0.000 0.755 171 L CB -0.191 41.921 42.059 0.088 0.000 0.904 171 L HN 0.125 nan 8.230 nan 0.000 0.435 172 I N -0.334 120.340 120.570 0.173 0.000 2.163 172 I HA -0.277 3.841 4.170 -0.087 0.000 0.240 172 I C 2.559 178.713 176.117 0.062 0.000 1.081 172 I CA 1.659 63.050 61.300 0.153 0.000 1.353 172 I CB -0.378 37.781 38.000 0.266 0.000 1.054 172 I HN 0.410 nan 8.210 nan 0.000 0.407 173 E N 0.466 120.712 120.200 0.076 0.000 2.070 173 E HA -0.323 3.975 4.350 -0.087 0.000 0.197 173 E C 2.291 178.914 176.600 0.038 0.000 1.004 173 E CA 1.702 58.091 56.400 -0.019 0.000 0.805 173 E CB -0.251 29.488 29.700 0.065 0.000 0.744 173 E HN 0.464 nan 8.360 nan 0.000 0.451 174 Y N 0.695 120.989 120.300 -0.009 0.000 2.165 174 Y HA -0.244 4.255 4.550 -0.084 0.000 0.286 174 Y C 2.081 177.982 175.900 0.002 0.000 1.155 174 Y CA 1.557 59.647 58.100 -0.016 0.000 1.164 174 Y CB -0.428 38.003 38.460 -0.048 0.000 0.978 174 Y HN -0.071 nan 8.280 nan 0.000 0.513 175 V N -1.195 118.714 119.914 -0.009 0.000 2.343 175 V HA -0.374 3.694 4.120 -0.087 0.000 0.247 175 V C 2.601 178.635 176.094 -0.099 0.000 1.051 175 V CA 1.893 64.161 62.300 -0.054 0.000 1.036 175 V CB -1.044 30.816 31.823 0.061 0.000 0.654 175 V HN 0.619 nan 8.190 nan 0.000 0.451 176 C N -0.504 118.741 119.300 -0.092 0.000 2.429 176 C HA -0.151 4.257 4.460 -0.087 0.000 0.277 176 C C 2.774 177.694 174.990 -0.117 0.000 1.262 176 C CA 1.322 60.277 59.018 -0.105 0.000 1.733 176 C CB -0.885 26.763 27.740 -0.152 0.000 2.010 176 C HN 0.587 nan 8.230 nan 0.000 0.483 177 K N 0.738 121.055 120.400 -0.138 0.000 2.097 177 K HA -0.190 4.078 4.320 -0.087 0.000 0.206 177 K C 1.854 178.349 176.600 -0.175 0.000 1.049 177 K CA 1.525 57.729 56.287 -0.139 0.000 0.933 177 K CB -0.023 32.411 32.500 -0.110 0.000 0.717 177 K HN 0.191 nan 8.250 nan 0.000 0.442 178 K N 0.573 120.812 120.400 -0.268 0.000 2.228 178 K HA 0.018 4.286 4.320 -0.087 0.000 0.202 178 K C 1.473 178.011 176.600 -0.103 0.000 1.051 178 K CA 1.134 57.280 56.287 -0.236 0.000 0.960 178 K CB 0.263 32.543 32.500 -0.367 0.000 0.743 178 K HN 0.124 nan 8.250 nan 0.000 0.458 179 K N -0.226 120.132 120.400 -0.071 0.000 2.218 179 K HA 0.059 4.326 4.320 -0.087 0.000 0.222 179 K C 1.909 178.525 176.600 0.027 0.000 1.030 179 K CA 0.660 56.944 56.287 -0.005 0.000 0.946 179 K CB -0.126 32.384 32.500 0.017 0.000 1.000 179 K HN -0.172 nan 8.250 nan 0.000 0.461 180 E N 0.816 121.035 120.200 0.032 0.000 2.153 180 E HA -0.111 4.187 4.350 -0.087 0.000 0.194 180 E C 1.894 178.541 176.600 0.079 0.000 0.988 180 E CA 1.281 57.733 56.400 0.088 0.000 0.811 180 E CB -0.437 29.284 29.700 0.035 0.000 0.746 180 E HN 0.497 nan 8.360 nan 0.000 0.466 181 G N 0.059 108.839 108.800 -0.033 0.000 2.433 181 G HA2 -0.279 3.629 3.960 -0.087 0.000 0.216 181 G HA3 -0.279 3.629 3.960 -0.087 0.000 0.216 181 G C 1.666 176.549 174.900 -0.028 0.000 1.186 181 G CA 1.433 46.490 45.100 -0.072 0.000 0.779 181 G HN 0.259 nan 8.290 nan 0.000 0.543 182 T N 1.109 115.647 114.554 -0.027 0.000 2.867 182 T HA -0.052 4.246 4.350 -0.087 0.000 0.268 182 T C 2.246 176.951 174.700 0.008 0.000 1.057 182 T CA 0.818 62.905 62.100 -0.022 0.000 1.136 182 T CB -0.163 68.686 68.868 -0.032 0.000 0.874 182 T HN 0.056 nan 8.240 nan 0.000 0.466 183 L N 0.875 122.123 121.223 0.042 0.000 2.017 183 L HA -0.075 4.212 4.340 -0.087 0.000 0.208 183 L C 2.185 179.053 176.870 -0.004 0.000 1.073 183 L CA 1.888 56.742 54.840 0.024 0.000 0.745 183 L CB -0.847 41.231 42.059 0.033 0.000 0.894 183 L HN 0.299 nan 8.230 nan 0.000 0.432 184 H N -1.165 117.876 119.070 -0.050 0.000 2.357 184 H HA 0.024 4.534 4.556 -0.076 0.000 0.301 184 H C 2.145 177.428 175.328 -0.074 0.000 1.082 184 H CA 1.337 57.350 56.048 -0.058 0.000 1.342 184 H CB -0.427 29.272 29.762 -0.105 0.000 1.389 184 H HN 0.422 nan 8.280 nan 0.000 0.511 185 A N 0.098 122.932 122.820 0.024 0.000 1.892 185 A HA -0.262 4.006 4.320 -0.087 0.000 0.218 185 A C 2.640 180.211 177.584 -0.022 0.000 1.188 185 A CA 1.782 53.798 52.037 -0.035 0.000 0.631 185 A CB -1.472 17.485 19.000 -0.071 0.000 0.822 185 A HN 0.648 nan 8.150 nan 0.000 0.447 186 C N -0.523 118.765 119.300 -0.019 0.000 2.432 186 C HA 0.034 4.442 4.460 -0.087 0.000 0.277 186 C C 2.947 177.922 174.990 -0.025 0.000 1.249 186 C CA 1.301 60.307 59.018 -0.021 0.000 1.725 186 C CB -1.678 26.051 27.740 -0.019 0.000 2.028 186 C HN 0.624 nan 8.230 nan 0.000 0.477 187 G N 0.309 109.088 108.800 -0.035 0.000 2.491 187 G HA2 -0.129 3.779 3.960 -0.087 0.000 0.218 187 G HA3 -0.129 3.779 3.960 -0.087 0.000 0.218 187 G C 2.017 176.903 174.900 -0.024 0.000 1.180 187 G CA 1.461 46.535 45.100 -0.042 0.000 0.774 187 G HN 0.838 nan 8.290 nan 0.000 0.562 188 A N 0.999 123.816 122.820 -0.005 0.000 1.898 188 A HA 0.300 4.568 4.320 -0.087 0.000 0.216 188 A C 2.832 180.400 177.584 -0.026 0.000 1.181 188 A CA 2.331 54.366 52.037 -0.003 0.000 0.620 188 A CB -0.806 18.220 19.000 0.043 0.000 0.819 188 A HN 0.869 nan 8.150 nan 0.000 0.442 189 A N -1.051 121.758 122.820 -0.018 0.000 1.898 189 A HA -0.149 4.119 4.320 -0.087 0.000 0.216 189 A C 2.309 179.882 177.584 -0.018 0.000 1.181 189 A CA 1.629 53.657 52.037 -0.016 0.000 0.620 189 A CB -1.249 17.744 19.000 -0.012 0.000 0.819 189 A HN 0.586 nan 8.150 nan 0.000 0.442 190 C N -1.022 118.265 119.300 -0.022 0.000 2.432 190 C HA -0.001 4.407 4.460 -0.087 0.000 0.277 190 C C 3.045 178.017 174.990 -0.030 0.000 1.249 190 C CA 0.664 59.668 59.018 -0.025 0.000 1.725 190 C CB -1.635 26.088 27.740 -0.029 0.000 2.028 190 C HN 0.704 nan 8.230 nan 0.000 0.477 191 G N 0.556 109.335 108.800 -0.036 0.000 2.529 191 G HA2 -0.217 3.691 3.960 -0.087 0.000 0.219 191 G HA3 -0.217 3.691 3.960 -0.087 0.000 0.219 191 G C 1.878 176.754 174.900 -0.040 0.000 1.177 191 G CA 1.471 46.545 45.100 -0.043 0.000 0.773 191 G HN 0.654 nan 8.290 nan 0.000 0.573 192 A N 0.430 123.225 122.820 -0.042 0.000 1.898 192 A HA 0.088 4.356 4.320 -0.087 0.000 0.216 192 A C 2.453 180.033 177.584 -0.005 0.000 1.181 192 A CA 1.375 53.395 52.037 -0.028 0.000 0.620 192 A CB -0.347 18.640 19.000 -0.022 0.000 0.819 192 A HN 0.392 nan 8.150 nan 0.000 0.442 193 I N -0.382 120.184 120.570 -0.007 0.000 2.179 193 I HA -0.265 3.853 4.170 -0.087 0.000 0.242 193 I C 2.264 178.378 176.117 -0.006 0.000 1.088 193 I CA 1.265 62.564 61.300 -0.002 0.000 1.357 193 I CB -0.255 37.742 38.000 -0.005 0.000 1.051 193 I HN 0.272 nan 8.210 nan 0.000 0.409 194 L N 0.049 121.263 121.223 -0.015 0.000 2.217 194 L HA -0.052 4.236 4.340 -0.087 0.000 0.211 194 L C 2.463 179.325 176.870 -0.014 0.000 1.107 194 L CA 1.071 55.900 54.840 -0.018 0.000 0.783 194 L CB -0.840 41.201 42.059 -0.029 0.000 0.919 194 L HN 0.296 nan 8.230 nan 0.000 0.442 195 G N -0.385 108.407 108.800 -0.013 0.000 2.598 195 G HA2 0.185 4.093 3.960 -0.087 0.000 0.215 195 G HA3 0.185 4.093 3.960 -0.087 0.000 0.215 195 G C 0.924 175.827 174.900 0.004 0.000 1.131 195 G CA 0.418 45.514 45.100 -0.007 0.000 0.785 195 G HN 0.484 nan 8.290 nan 0.000 0.539 196 G N -1.513 107.291 108.800 0.006 0.000 3.038 196 G HA2 -0.039 3.869 3.960 -0.087 0.000 0.241 196 G HA3 -0.039 3.869 3.960 -0.087 0.000 0.241 196 G C -0.346 174.568 174.900 0.024 0.000 0.968 196 G CA -0.165 44.942 45.100 0.012 0.000 0.949 196 G HN 0.739 nan 8.290 nan 0.000 0.394 197 C N 2.437 121.755 119.300 0.029 0.000 3.080 197 C HA 0.651 5.059 4.460 -0.087 0.000 0.307 197 C C 0.342 175.357 174.990 0.043 0.000 1.311 197 C CA -0.846 58.202 59.018 0.050 0.000 1.533 197 C CB 1.585 29.363 27.740 0.064 0.000 1.970 197 C HN 0.879 nan 8.230 nan 0.000 0.467 198 D N 1.754 122.183 120.400 0.049 0.000 2.443 198 D HA 0.093 4.681 4.640 -0.087 0.000 0.239 198 D C 1.193 177.515 176.300 0.036 0.000 1.136 198 D CA 0.386 54.405 54.000 0.031 0.000 0.879 198 D CB 0.756 41.564 40.800 0.014 0.000 1.195 198 D HN 0.458 nan 8.370 nan 0.000 0.443 199 E N 1.798 122.012 120.200 0.023 0.000 2.086 199 E HA -0.231 4.067 4.350 -0.087 0.000 0.200 199 E C 1.123 177.741 176.600 0.029 0.000 1.012 199 E CA 1.385 57.799 56.400 0.023 0.000 0.812 199 E CB 0.008 29.717 29.700 0.014 0.000 0.743 199 E HN 0.515 nan 8.360 nan 0.000 0.453 200 D N 0.315 120.728 120.400 0.022 0.000 2.144 200 D HA -0.103 4.485 4.640 -0.087 0.000 0.199 200 D C 1.726 178.054 176.300 0.047 0.000 0.984 200 D CA 0.991 55.003 54.000 0.020 0.000 0.834 200 D CB -0.189 40.607 40.800 -0.006 0.000 0.955 200 D HN 0.160 nan 8.370 nan 0.000 0.465 201 K N -0.063 120.378 120.400 0.068 0.000 2.366 201 K HA 0.097 4.365 4.320 -0.087 0.000 0.198 201 K C 2.025 178.769 176.600 0.240 0.000 1.044 201 K CA 0.187 56.587 56.287 0.187 0.000 0.973 201 K CB 0.253 32.880 32.500 0.212 0.000 0.767 201 K HN 0.195 nan 8.250 nan 0.000 0.475 202 I N 1.073 121.716 120.570 0.122 0.000 2.193 202 I HA -0.229 3.888 4.170 -0.087 0.000 0.240 202 I C 1.897 178.055 176.117 0.069 0.000 1.084 202 I CA 1.281 62.628 61.300 0.078 0.000 1.365 202 I CB -0.224 37.802 38.000 0.042 0.000 1.064 202 I HN 0.128 nan 8.210 nan 0.000 0.410 203 E N 1.143 121.380 120.200 0.062 0.000 2.097 203 E HA -0.270 4.028 4.350 -0.087 0.000 0.196 203 E C 2.158 178.799 176.600 0.067 0.000 1.000 203 E CA 1.416 57.844 56.400 0.047 0.000 0.804 203 E CB -0.077 29.647 29.700 0.040 0.000 0.740 203 E HN 0.411 nan 8.360 nan 0.000 0.454 204 K N 0.329 120.807 120.400 0.129 0.000 2.025 204 K HA -0.096 4.172 4.320 -0.087 0.000 0.207 204 K C 2.229 178.944 176.600 0.191 0.000 1.049 204 K CA 0.878 57.280 56.287 0.192 0.000 0.933 204 K CB -0.131 32.537 32.500 0.280 0.000 0.714 204 K HN 0.105 nan 8.250 nan 0.000 0.438 205 L N 0.649 121.959 121.223 0.145 0.000 2.141 205 L HA -0.127 4.161 4.340 -0.087 0.000 0.209 205 L C 2.666 179.567 176.870 0.051 0.000 1.094 205 L CA 0.888 55.742 54.840 0.024 0.000 0.763 205 L CB -0.236 41.742 42.059 -0.136 0.000 0.908 205 L HN 0.159 nan 8.230 nan 0.000 0.437 206 R N 0.098 120.608 120.500 0.016 0.000 2.073 206 R HA -0.154 4.134 4.340 -0.087 0.000 0.234 206 R C 2.468 178.695 176.300 -0.121 0.000 1.134 206 R CA 1.449 57.528 56.100 -0.034 0.000 0.952 206 R CB -0.058 30.225 30.300 -0.029 0.000 0.850 206 R HN 0.279 nan 8.270 nan 0.000 0.433 207 R N -0.560 119.853 120.500 -0.145 0.000 2.081 207 R HA -0.168 4.120 4.340 -0.087 0.000 0.235 207 R C 2.235 178.162 176.300 -0.621 0.000 1.131 207 R CA 1.626 57.473 56.100 -0.421 0.000 0.960 207 R CB -0.564 29.598 30.300 -0.229 0.000 0.856 207 R HN 0.235 nan 8.270 nan 0.000 0.436 208 F N 1.219 120.998 119.950 -0.284 0.000 2.065 208 F HA -0.209 4.262 4.527 -0.094 0.000 0.298 208 F C 2.278 177.925 175.800 -0.255 0.000 1.112 208 F CA 2.002 59.900 58.000 -0.170 0.000 1.212 208 F CB -0.827 38.109 39.000 -0.106 0.000 0.975 208 F HN 0.029 nan 8.300 nan 0.000 0.476 209 G N 0.411 109.113 108.800 -0.163 0.000 2.446 209 G HA2 -0.306 3.602 3.960 -0.087 0.000 0.217 209 G HA3 -0.306 3.602 3.960 -0.087 0.000 0.217 209 G C 1.605 176.327 174.900 -0.298 0.000 1.168 209 G CA 0.988 45.967 45.100 -0.202 0.000 0.771 209 G HN 0.438 nan 8.290 nan 0.000 0.551 210 L N -0.119 120.903 121.223 -0.335 0.000 2.013 210 L HA -0.093 4.195 4.340 -0.087 0.000 0.212 210 L C 2.730 179.423 176.870 -0.296 0.000 1.073 210 L CA 1.674 56.321 54.840 -0.322 0.000 0.753 210 L CB -0.699 41.133 42.059 -0.379 0.000 0.890 210 L HN 0.468 nan 8.230 nan 0.000 0.432 211 Y N -1.305 118.826 120.300 -0.282 0.000 2.133 211 Y HA -0.210 4.290 4.550 -0.083 0.000 0.287 211 Y C 2.500 178.162 175.900 -0.397 0.000 1.134 211 Y CA 1.228 59.148 58.100 -0.300 0.000 1.133 211 Y CB -0.701 37.591 38.460 -0.280 0.000 0.987 211 Y HN 0.193 nan 8.280 nan 0.000 0.502 212 V N -1.854 117.768 119.914 -0.488 0.000 2.515 212 V HA -0.100 3.968 4.120 -0.087 0.000 0.250 212 V C 2.124 177.889 176.094 -0.548 0.000 1.058 212 V CA 1.858 63.822 62.300 -0.560 0.000 1.064 212 V CB -1.518 29.678 31.823 -1.044 0.000 0.675 212 V HN 0.397 nan 8.190 nan 0.000 0.461 213 G N 0.286 108.692 108.800 -0.657 0.000 2.402 213 G HA2 -0.173 3.735 3.960 -0.087 0.000 0.216 213 G HA3 -0.173 3.735 3.960 -0.087 0.000 0.216 213 G C 1.563 176.252 174.900 -0.351 0.000 1.162 213 G CA 1.389 46.022 45.100 -0.778 0.000 0.777 213 G HN 0.489 nan 8.290 nan 0.000 0.539 214 T N 1.057 115.473 114.554 -0.230 0.000 2.684 214 T HA -0.136 4.162 4.350 -0.087 0.000 0.267 214 T C 2.533 177.133 174.700 -0.167 0.000 1.036 214 T CA 1.300 63.306 62.100 -0.157 0.000 1.148 214 T CB -0.329 68.484 68.868 -0.091 0.000 0.863 214 T HN 0.050 nan 8.240 nan 0.000 0.436 215 V N 1.205 121.022 119.914 -0.162 0.000 2.287 215 V HA -0.221 3.847 4.120 -0.087 0.000 0.248 215 V C 2.684 178.710 176.094 -0.113 0.000 1.053 215 V CA 1.814 64.039 62.300 -0.124 0.000 1.027 215 V CB -0.680 31.090 31.823 -0.089 0.000 0.646 215 V HN 0.352 nan 8.190 nan 0.000 0.447 216 Q N 0.364 120.080 119.800 -0.140 0.000 2.096 216 Q HA -0.116 4.172 4.340 -0.087 0.000 0.204 216 Q C 2.234 178.193 176.000 -0.068 0.000 0.982 216 Q CA 2.040 57.792 55.803 -0.086 0.000 0.850 216 Q CB -0.979 27.692 28.738 -0.112 0.000 0.901 216 Q HN 0.630 nan 8.270 nan 0.000 0.422 217 G N 0.196 108.937 108.800 -0.099 0.000 2.491 217 G HA2 -0.267 3.641 3.960 -0.087 0.000 0.218 217 G HA3 -0.267 3.641 3.960 -0.087 0.000 0.218 217 G C 1.317 176.146 174.900 -0.120 0.000 1.180 217 G CA 1.042 46.092 45.100 -0.083 0.000 0.774 217 G HN 0.370 nan 8.290 nan 0.000 0.562 218 L N -0.498 120.609 121.223 -0.194 0.000 2.046 218 L HA -0.056 4.232 4.340 -0.087 0.000 0.208 218 L C 2.837 179.623 176.870 -0.140 0.000 1.077 218 L CA 0.312 54.969 54.840 -0.304 0.000 0.747 218 L CB -0.397 41.413 42.059 -0.415 0.000 0.896 218 L HN 0.138 nan 8.230 nan 0.000 0.432 219 L N 0.030 121.212 121.223 -0.068 0.000 2.079 219 L HA -0.143 4.145 4.340 -0.087 0.000 0.210 219 L C 2.499 179.375 176.870 0.009 0.000 1.081 219 L CA 1.981 56.816 54.840 -0.007 0.000 0.752 219 L CB -1.378 40.680 42.059 -0.001 0.000 0.896 219 L HN 0.216 nan 8.230 nan 0.000 0.433 220 G N -1.965 106.835 108.800 -0.001 0.000 2.625 220 G HA2 -0.204 3.704 3.960 -0.087 0.000 0.214 220 G HA3 -0.204 3.704 3.960 -0.087 0.000 0.214 220 G C 1.744 176.663 174.900 0.033 0.000 1.132 220 G CA 0.421 45.535 45.100 0.023 0.000 0.782 220 G HN 0.227 nan 8.290 nan 0.000 0.538 221 K N -0.091 120.324 120.400 0.025 0.000 2.168 221 K HA 0.131 4.399 4.320 -0.087 0.000 0.201 221 K C 1.525 178.183 176.600 0.097 0.000 1.049 221 K CA 0.091 56.417 56.287 0.066 0.000 0.974 221 K CB -0.045 32.501 32.500 0.078 0.000 0.792 221 K HN 0.164 nan 8.250 nan 0.000 0.463 222 N N 0.213 118.974 118.700 0.102 0.000 2.741 222 N HA -0.242 4.446 4.740 -0.087 0.000 0.251 222 N C -0.082 175.499 175.510 0.119 0.000 1.112 222 N CA 0.356 53.467 53.050 0.101 0.000 0.750 222 N CB -0.369 38.157 38.487 0.067 0.000 1.119 222 N HN 0.009 nan 8.380 nan 0.000 0.561 223 R N 0.316 120.923 120.500 0.179 0.000 2.320 223 R HA 0.206 4.494 4.340 -0.087 0.000 0.211 223 R C 1.318 177.660 176.300 0.070 0.000 0.931 223 R CA 0.843 57.018 56.100 0.124 0.000 1.071 223 R CB -0.106 30.271 30.300 0.128 0.000 1.025 223 R HN 0.283 nan 8.270 nan 0.000 0.495 224 S N -1.995 113.779 115.700 0.123 0.000 2.580 224 S HA -0.240 4.178 4.470 -0.087 0.000 0.251 224 S C 1.397 175.976 174.600 -0.036 0.000 1.281 224 S CA 1.353 59.591 58.200 0.063 0.000 1.558 224 S CB -1.344 61.873 63.200 0.028 0.000 1.996 224 S HN 0.688 nan 8.310 nan 0.000 0.656 225 G N -1.448 107.219 108.800 -0.221 0.000 2.615 225 G HA2 0.104 4.012 3.960 -0.087 0.000 0.213 225 G HA3 0.104 4.012 3.960 -0.087 0.000 0.213 225 G C 0.558 175.143 174.900 -0.524 0.000 1.135 225 G CA 0.840 45.676 45.100 -0.441 0.000 0.772 225 G HN 0.648 nan 8.290 nan 0.000 0.542 226 F N -0.999 118.955 119.950 0.006 0.000 2.728 226 F HA 0.278 4.755 4.527 -0.084 0.000 0.314 226 F C 2.077 177.877 175.800 0.001 0.000 1.094 226 F CA -0.437 57.566 58.000 0.004 0.000 1.217 226 F CB 0.451 39.455 39.000 0.006 0.000 1.056 226 F HN 0.087 nan 8.300 nan 0.000 0.577 227 E N 0.898 121.180 120.200 0.136 0.000 2.108 227 E HA -0.243 4.055 4.350 -0.087 0.000 0.203 227 E C 2.450 179.091 176.600 0.067 0.000 1.022 227 E CA 1.561 58.013 56.400 0.086 0.000 0.823 227 E CB -0.403 29.326 29.700 0.048 0.000 0.744 227 E HN 0.523 nan 8.360 nan 0.000 0.456 228 G N 0.783 109.616 108.800 0.054 0.000 2.402 228 G HA2 -0.261 3.647 3.960 -0.087 0.000 0.216 228 G HA3 -0.261 3.647 3.960 -0.087 0.000 0.216 228 G C 1.682 176.609 174.900 0.045 0.000 1.162 228 G CA 0.296 45.418 45.100 0.037 0.000 0.777 228 G HN 0.037 nan 8.290 nan 0.000 0.539 229 R N 0.506 121.057 120.500 0.084 0.000 2.092 229 R HA 0.119 4.407 4.340 -0.087 0.000 0.231 229 R C 2.566 178.891 176.300 0.041 0.000 1.119 229 R CA 0.751 56.899 56.100 0.081 0.000 0.970 229 R CB -0.875 29.524 30.300 0.166 0.000 0.864 229 R HN 0.463 nan 8.270 nan 0.000 0.440 230 I N 0.547 121.151 120.570 0.057 0.000 2.179 230 I HA -0.285 3.833 4.170 -0.087 0.000 0.242 230 I C 2.556 178.673 176.117 -0.000 0.000 1.088 230 I CA 1.394 62.706 61.300 0.019 0.000 1.357 230 I CB -0.233 37.789 38.000 0.037 0.000 1.051 230 I HN 0.120 nan 8.210 nan 0.000 0.409 231 K N 0.500 120.906 120.400 0.009 0.000 2.057 231 K HA -0.252 4.016 4.320 -0.087 0.000 0.207 231 K C 2.069 178.654 176.600 -0.025 0.000 1.049 231 K CA 1.588 57.874 56.287 -0.002 0.000 0.931 231 K CB -0.076 32.428 32.500 0.006 0.000 0.714 231 K HN 0.299 nan 8.250 nan 0.000 0.440 232 E N 0.584 120.767 120.200 -0.028 0.000 2.049 232 E HA -0.228 4.069 4.350 -0.087 0.000 0.198 232 E C 2.071 178.601 176.600 -0.117 0.000 1.007 232 E CA 1.519 57.885 56.400 -0.057 0.000 0.809 232 E CB -0.058 29.619 29.700 -0.039 0.000 0.749 232 E HN 0.237 nan 8.360 nan 0.000 0.450 233 L N 0.418 121.571 121.223 -0.116 0.000 2.093 233 L HA -0.156 4.132 4.340 -0.087 0.000 0.208 233 L C 2.556 179.321 176.870 -0.176 0.000 1.085 233 L CA 1.109 55.835 54.840 -0.191 0.000 0.755 233 L CB -0.247 41.747 42.059 -0.107 0.000 0.904 233 L HN 0.046 nan 8.230 nan 0.000 0.435 234 K N -0.014 120.331 120.400 -0.091 0.000 2.103 234 K HA -0.210 4.058 4.320 -0.087 0.000 0.207 234 K C 1.973 178.551 176.600 -0.036 0.000 1.048 234 K CA 1.477 57.735 56.287 -0.048 0.000 0.930 234 K CB -0.124 32.372 32.500 -0.007 0.000 0.716 234 K HN 0.416 nan 8.250 nan 0.000 0.444 235 E N 0.772 120.936 120.200 -0.060 0.000 2.072 235 E HA -0.145 4.153 4.350 -0.087 0.000 0.191 235 E C 2.100 178.658 176.600 -0.071 0.000 0.985 235 E CA 0.809 57.182 56.400 -0.045 0.000 0.801 235 E CB -0.065 29.606 29.700 -0.048 0.000 0.750 235 E HN 0.246 nan 8.360 nan 0.000 0.452 236 L N 0.608 121.709 121.223 -0.202 0.000 2.083 236 L HA -0.171 4.117 4.340 -0.087 0.000 0.209 236 L C 2.598 179.426 176.870 -0.070 0.000 1.083 236 L CA 0.874 55.519 54.840 -0.325 0.000 0.752 236 L CB -0.476 41.008 42.059 -0.957 0.000 0.899 236 L HN 0.136 nan 8.230 nan 0.000 0.433 237 A N -0.459 122.365 122.820 0.007 0.000 1.877 237 A HA -0.188 4.080 4.320 -0.087 0.000 0.216 237 A C 2.417 180.235 177.584 0.391 0.000 1.186 237 A CA 1.875 54.055 52.037 0.238 0.000 0.620 237 A CB -0.937 18.021 19.000 -0.068 0.000 0.822 237 A HN 0.174 nan 8.150 nan 0.000 0.443 238 V N 0.663 120.710 119.914 0.221 0.000 2.287 238 V HA -0.276 3.792 4.120 -0.087 0.000 0.248 238 V C 2.509 178.703 176.094 0.167 0.000 1.053 238 V CA 2.438 64.853 62.300 0.191 0.000 1.027 238 V CB -0.549 31.343 31.823 0.115 0.000 0.646 238 V HN 0.554 nan 8.190 nan 0.000 0.447 239 K N -0.357 120.123 120.400 0.132 0.000 2.034 239 K HA -0.229 4.039 4.320 -0.087 0.000 0.214 239 K C 1.947 178.642 176.600 0.158 0.000 1.051 239 K CA 1.771 58.125 56.287 0.113 0.000 0.931 239 K CB -0.738 31.811 32.500 0.082 0.000 0.715 239 K HN 0.485 nan 8.250 nan 0.000 0.446 240 E N 1.147 121.496 120.200 0.248 0.000 2.118 240 E HA -0.110 4.188 4.350 -0.087 0.000 0.195 240 E C 2.289 179.073 176.600 0.305 0.000 0.992 240 E CA 0.711 57.288 56.400 0.294 0.000 0.804 240 E CB -0.346 29.593 29.700 0.399 0.000 0.741 240 E HN 0.332 nan 8.360 nan 0.000 0.458 241 L N 1.012 122.379 121.223 0.241 0.000 2.131 241 L HA -0.165 4.123 4.340 -0.087 0.000 0.210 241 L C 2.258 179.258 176.870 0.217 0.000 1.092 241 L CA 1.007 55.956 54.840 0.182 0.000 0.759 241 L CB -0.454 41.623 42.059 0.030 0.000 0.903 241 L HN 0.142 nan 8.230 nan 0.000 0.435 242 E N -0.214 120.064 120.200 0.129 0.000 2.219 242 E HA -0.201 4.097 4.350 -0.087 0.000 0.198 242 E C 2.080 178.676 176.600 -0.006 0.000 0.998 242 E CA 1.397 57.832 56.400 0.059 0.000 0.818 242 E CB -0.103 29.621 29.700 0.039 0.000 0.741 242 E HN 0.416 nan 8.360 nan 0.000 0.477 243 S N -0.080 115.569 115.700 -0.085 0.000 2.561 243 S HA 0.025 4.443 4.470 -0.087 0.000 0.225 243 S C 0.366 174.633 174.600 -0.554 0.000 0.977 243 S CA 0.516 58.504 58.200 -0.354 0.000 0.926 243 S CB 0.013 62.901 63.200 -0.520 0.000 0.769 243 S HN 0.080 nan 8.310 nan 0.000 0.533 244 F N 0.178 120.105 119.950 -0.038 0.000 2.611 244 F HA 0.785 5.271 4.527 -0.069 0.000 0.374 244 F C 0.855 176.629 175.800 -0.045 0.000 1.110 244 F CA -0.703 57.268 58.000 -0.048 0.000 1.090 244 F CB 0.971 39.926 39.000 -0.076 0.000 1.388 244 F HN 0.024 nan 8.300 nan 0.000 0.501 245 G N -1.687 107.214 108.800 0.168 0.000 2.451 245 G HA2 0.476 4.383 3.960 -0.087 0.000 0.292 245 G HA3 0.476 4.383 3.960 -0.087 0.000 0.292 245 G C -0.396 174.528 174.900 0.040 0.000 1.427 245 G CA -0.095 45.047 45.100 0.070 0.000 0.792 245 G HN 1.349 nan 8.290 nan 0.000 0.498 246 G N -0.967 107.839 108.800 0.010 0.000 2.157 246 G HA2 0.210 4.118 3.960 -0.087 0.000 0.118 246 G HA3 0.210 4.118 3.960 -0.087 0.000 0.118 246 G C 0.448 175.329 174.900 -0.031 0.000 1.032 246 G CA 0.990 46.086 45.100 -0.007 0.000 0.697 246 G HN 1.816 nan 8.290 nan 0.000 0.495 247 E N -1.754 118.423 120.200 -0.038 0.000 4.520 247 E HA -0.296 4.002 4.350 -0.087 0.000 0.303 247 E C 1.875 178.410 176.600 -0.109 0.000 0.697 247 E CA 1.725 58.087 56.400 -0.063 0.000 1.710 247 E CB -0.983 28.679 29.700 -0.063 0.000 1.812 247 E HN 0.380 nan 8.360 nan 0.000 0.436 248 K N 0.654 120.984 120.400 -0.117 0.000 2.209 248 K HA -0.026 4.242 4.320 -0.087 0.000 0.204 248 K C 2.011 178.541 176.600 -0.117 0.000 1.048 248 K CA 1.122 57.312 56.287 -0.162 0.000 0.940 248 K CB -0.212 32.219 32.500 -0.114 0.000 0.729 248 K HN 0.447 nan 8.250 nan 0.000 0.451 249 I N 1.073 121.595 120.570 -0.081 0.000 2.194 249 I HA -0.297 3.821 4.170 -0.087 0.000 0.246 249 I C 1.952 178.048 176.117 -0.035 0.000 1.093 249 I CA 1.464 62.727 61.300 -0.062 0.000 1.355 249 I CB -0.116 37.869 38.000 -0.024 0.000 1.046 249 I HN 0.142 nan 8.210 nan 0.000 0.413 250 E N 0.655 120.831 120.200 -0.040 0.000 2.106 250 E HA -0.144 4.154 4.350 -0.087 0.000 0.192 250 E C 2.171 178.761 176.600 -0.018 0.000 0.984 250 E CA 0.993 57.380 56.400 -0.021 0.000 0.806 250 E CB -0.222 29.459 29.700 -0.032 0.000 0.750 250 E HN 0.424 nan 8.360 nan 0.000 0.458 251 L N -0.199 120.979 121.223 -0.075 0.000 2.056 251 L HA -0.099 4.189 4.340 -0.087 0.000 0.207 251 L C 2.264 179.174 176.870 0.067 0.000 1.078 251 L CA 0.805 55.602 54.840 -0.072 0.000 0.749 251 L CB -0.377 41.477 42.059 -0.343 0.000 0.901 251 L HN 0.138 nan 8.230 nan 0.000 0.433 252 I N -0.361 120.260 120.570 0.085 0.000 2.179 252 I HA -0.293 3.825 4.170 -0.087 0.000 0.242 252 I C 2.786 179.095 176.117 0.321 0.000 1.088 252 I CA 1.317 62.753 61.300 0.227 0.000 1.357 252 I CB -0.308 37.744 38.000 0.088 0.000 1.051 252 I HN 0.154 nan 8.210 nan 0.000 0.409 253 R N 0.599 121.214 120.500 0.192 0.000 2.091 253 R HA -0.150 4.138 4.340 -0.087 0.000 0.238 253 R C 2.407 178.821 176.300 0.191 0.000 1.136 253 R CA 1.548 57.776 56.100 0.212 0.000 0.959 253 R CB -0.754 29.621 30.300 0.125 0.000 0.856 253 R HN 0.505 nan 8.270 nan 0.000 0.437 254 G N 0.202 109.077 108.800 0.125 0.000 2.433 254 G HA2 -0.231 3.677 3.960 -0.087 0.000 0.216 254 G HA3 -0.231 3.677 3.960 -0.087 0.000 0.216 254 G C 1.437 176.375 174.900 0.063 0.000 1.186 254 G CA 0.815 45.964 45.100 0.081 0.000 0.779 254 G HN 0.152 nan 8.290 nan 0.000 0.543 255 V N 0.076 120.024 119.914 0.056 0.000 2.380 255 V HA -0.125 3.943 4.120 -0.087 0.000 0.251 255 V C 1.908 177.804 176.094 -0.330 0.000 1.063 255 V CA 1.400 63.614 62.300 -0.144 0.000 1.055 255 V CB -0.482 31.229 31.823 -0.187 0.000 0.657 255 V HN 0.344 nan 8.190 nan 0.000 0.455 256 F N -0.963 119.054 119.950 0.111 0.000 2.684 256 F HA 0.409 4.873 4.527 -0.104 0.000 0.298 256 F C 0.974 176.809 175.800 0.059 0.000 1.120 256 F CA -0.201 57.852 58.000 0.087 0.000 1.332 256 F CB -0.200 38.874 39.000 0.124 0.000 0.986 256 F HN 0.067 nan 8.300 nan 0.000 0.524 257 E N 0.886 121.173 120.200 0.145 0.000 2.389 257 E HA -0.209 4.088 4.350 -0.087 0.000 0.243 257 E C -0.654 176.014 176.600 0.113 0.000 1.154 257 E CA 0.243 56.702 56.400 0.098 0.000 0.723 257 E CB -1.233 28.508 29.700 0.069 0.000 1.261 257 E HN 0.439 nan 8.360 nan 0.000 0.390 258 L N 0.000 121.310 121.223 0.144 0.000 2.949 258 L HA 0.000 4.288 4.340 -0.087 0.000 0.249 258 L CA 0.000 54.918 54.840 0.129 0.000 0.813 258 L CB 0.000 42.169 42.059 0.184 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502