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 3a9c_1_B DATA FIRST_RESID -5 DATA SEQUENCE HIEGRHMAVV KEVLEIAEKI KNMEIRGAGK IARSAAYALQ LQAEKSKATN DATA SEQUENCE VDEFWKEMKQ AAKILFETRP TAVSLPNALR YVMHRGKIAY SSGADLEQLR DATA SEQUENCE FVIINAAKEF IHNSEKALER IGEFGAKRIE DGDVIMTHCH SKAAISVMKT DATA SEQUENCE AWEQGKDIKV IVTETRPKWQ GKITAKELAS YGIPVIYVVD SAARHYMKMT DATA SEQUENCE DKVVMGADSI TVNGAVINKI GTALIALTAK EHRVWTMIAA ETYKFHPETM DATA SEQUENCE LXXXVEIEMR DPTEVIPEDE LKTWPKNIEV WNPAFDVTPP EYVDVIITER DATA SEQUENCE GIIPPYAAID ILREEFGWAL KYTEPWED 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.338 175.328 0.017 0.000 0.993 -5 H CA 0.000 56.056 56.048 0.014 0.000 1.023 -5 H CB 0.000 29.770 29.762 0.014 0.000 1.292 -4 I N 1.641 122.307 120.570 0.159 0.000 2.906 -4 I HA -0.096 4.075 4.170 0.001 0.000 0.302 -4 I C 0.823 176.959 176.117 0.033 0.000 1.220 -4 I CA 1.237 62.583 61.300 0.076 0.000 1.441 -4 I CB 0.273 38.312 38.000 0.065 0.000 1.336 -4 I HN 0.626 nan 8.210 nan 0.000 0.565 -3 E N 3.423 123.627 120.200 0.006 0.000 2.191 -3 E HA 0.440 4.791 4.350 0.001 0.000 0.274 -3 E C 0.721 177.343 176.600 0.037 0.000 0.948 -3 E CA 0.108 56.499 56.400 -0.014 0.000 0.802 -3 E CB 1.687 31.364 29.700 -0.039 0.000 1.137 -3 E HN 0.852 nan 8.360 nan 0.000 0.397 -2 G N 3.508 112.344 108.800 0.060 0.000 2.179 -2 G HA2 -0.313 3.648 3.960 0.001 0.000 0.260 -2 G HA3 -0.313 3.648 3.960 0.001 0.000 0.260 -2 G C 0.390 175.452 174.900 0.269 0.000 0.977 -2 G CA 0.535 45.714 45.100 0.133 0.000 0.641 -2 G HN 0.540 nan 8.290 nan 0.000 0.533 -1 R N 1.173 121.766 120.500 0.156 0.000 2.449 -1 R HA 0.453 4.793 4.340 0.001 0.000 0.296 -1 R C 0.294 176.706 176.300 0.186 0.000 1.047 -1 R CA 0.458 56.624 56.100 0.109 0.000 1.018 -1 R CB 0.049 30.390 30.300 0.068 0.000 0.962 -1 R HN 0.714 nan 8.270 nan 0.000 0.428 0 H N 2.542 121.626 119.070 0.024 0.000 2.987 0 H HA 0.111 4.667 4.556 0.001 0.000 0.316 0 H C -1.624 173.712 175.328 0.013 0.000 1.380 0 H CA -0.995 55.066 56.048 0.022 0.000 1.160 0 H CB 0.790 30.569 29.762 0.027 0.000 1.865 0 H HN 0.615 nan 8.280 nan 0.000 0.521 1 M N 1.986 121.606 119.600 0.034 0.000 2.188 1 M HA 0.422 4.903 4.480 0.001 0.000 0.354 1 M C 1.057 177.380 176.300 0.038 0.000 1.342 1 M CA 0.311 55.600 55.300 -0.018 0.000 1.117 1 M CB 0.958 33.567 32.600 0.015 0.000 1.670 1 M HN 0.792 nan 8.290 nan 0.000 0.466 2 A N 5.244 128.038 122.820 -0.042 0.000 1.849 2 A HA -0.034 4.287 4.320 0.001 0.000 0.217 2 A C 0.646 178.239 177.584 0.015 0.000 1.202 2 A CA 1.366 53.408 52.037 0.009 0.000 0.629 2 A CB -0.580 18.391 19.000 -0.048 0.000 0.834 2 A HN 0.628 nan 8.150 nan 0.000 0.447 3 V N 0.793 120.690 119.914 -0.028 0.000 2.407 3 V HA 0.311 4.431 4.120 0.001 0.000 0.278 3 V C 0.109 176.185 176.094 -0.029 0.000 1.037 3 V CA -0.683 61.587 62.300 -0.050 0.000 0.900 3 V CB 1.279 33.059 31.823 -0.072 0.000 0.983 3 V HN 0.279 nan 8.190 nan 0.000 0.459 4 V N 6.176 126.070 119.914 -0.033 0.000 2.843 4 V HA 0.031 4.151 4.120 0.001 0.000 0.305 4 V C 1.654 177.729 176.094 -0.032 0.000 1.065 4 V CA -0.108 62.179 62.300 -0.022 0.000 1.116 4 V CB 0.697 32.502 31.823 -0.029 0.000 0.968 4 V HN 1.052 nan 8.190 nan 0.000 0.487 5 K N 3.490 123.879 120.400 -0.019 0.000 2.074 5 K HA -0.219 4.102 4.320 0.001 0.000 0.209 5 K C 1.433 178.018 176.600 -0.026 0.000 1.048 5 K CA 1.976 58.252 56.287 -0.019 0.000 0.926 5 K CB -0.272 32.224 32.500 -0.008 0.000 0.713 5 K HN 0.768 nan 8.250 nan 0.000 0.444 6 E N 1.531 121.711 120.200 -0.034 0.000 2.209 6 E HA -0.145 4.205 4.350 0.001 0.000 0.196 6 E C 2.249 178.818 176.600 -0.053 0.000 0.993 6 E CA 1.214 57.589 56.400 -0.041 0.000 0.819 6 E CB -0.640 29.019 29.700 -0.068 0.000 0.745 6 E HN 0.247 nan 8.360 nan 0.000 0.477 7 V N 1.941 121.815 119.914 -0.067 0.000 2.270 7 V HA -0.214 3.907 4.120 0.001 0.000 0.245 7 V C 2.563 178.622 176.094 -0.058 0.000 1.043 7 V CA 1.406 63.661 62.300 -0.076 0.000 1.014 7 V CB -0.509 31.258 31.823 -0.093 0.000 0.645 7 V HN 0.175 nan 8.190 nan 0.000 0.447 8 L N -0.144 121.049 121.223 -0.049 0.000 2.191 8 L HA -0.179 4.162 4.340 0.001 0.000 0.212 8 L C 2.531 179.384 176.870 -0.029 0.000 1.103 8 L CA 1.703 56.519 54.840 -0.041 0.000 0.769 8 L CB -0.549 41.489 42.059 -0.035 0.000 0.908 8 L HN 0.452 nan 8.230 nan 0.000 0.438 9 E N 0.941 121.127 120.200 -0.022 0.000 2.046 9 E HA -0.188 4.162 4.350 0.001 0.000 0.190 9 E C 2.358 178.956 176.600 -0.005 0.000 0.982 9 E CA 1.004 57.398 56.400 -0.010 0.000 0.800 9 E CB 0.054 29.753 29.700 -0.003 0.000 0.756 9 E HN 0.467 nan 8.360 nan 0.000 0.449 10 I N 0.961 121.529 120.570 -0.004 0.000 2.252 10 I HA -0.223 3.947 4.170 0.001 0.000 0.245 10 I C 2.544 178.656 176.117 -0.009 0.000 1.102 10 I CA 0.927 62.231 61.300 0.007 0.000 1.385 10 I CB -0.242 37.769 38.000 0.017 0.000 1.064 10 I HN 0.159 nan 8.210 nan 0.000 0.414 11 A N 0.184 122.988 122.820 -0.027 0.000 1.972 11 A HA -0.259 4.062 4.320 0.001 0.000 0.219 11 A C 2.161 179.729 177.584 -0.028 0.000 1.169 11 A CA 1.938 53.953 52.037 -0.036 0.000 0.635 11 A CB -0.464 18.505 19.000 -0.052 0.000 0.810 11 A HN 0.387 nan 8.150 nan 0.000 0.446 12 E N 0.346 120.533 120.200 -0.022 0.000 2.028 12 E HA -0.131 4.219 4.350 0.001 0.000 0.191 12 E C 1.932 178.526 176.600 -0.011 0.000 0.988 12 E CA 1.660 58.050 56.400 -0.017 0.000 0.799 12 E CB -0.194 29.498 29.700 -0.014 0.000 0.755 12 E HN 0.591 nan 8.360 nan 0.000 0.447 13 K N -0.107 120.290 120.400 -0.005 0.000 2.211 13 K HA -0.107 4.214 4.320 0.001 0.000 0.204 13 K C 2.114 178.715 176.600 0.000 0.000 1.047 13 K CA 1.225 57.513 56.287 0.001 0.000 0.935 13 K CB -0.137 32.368 32.500 0.010 0.000 0.728 13 K HN 0.265 nan 8.250 nan 0.000 0.452 14 I N 1.440 122.008 120.570 -0.004 0.000 2.406 14 I HA -0.225 3.945 4.170 0.001 0.000 0.249 14 I C 2.292 178.403 176.117 -0.010 0.000 1.122 14 I CA 1.039 62.336 61.300 -0.005 0.000 1.431 14 I CB -0.072 37.922 38.000 -0.010 0.000 1.087 14 I HN 0.153 nan 8.210 nan 0.000 0.424 15 K N 0.006 120.396 120.400 -0.018 0.000 2.418 15 K HA 0.009 4.330 4.320 0.001 0.000 0.195 15 K C 1.044 177.635 176.600 -0.016 0.000 1.035 15 K CA 0.868 57.142 56.287 -0.022 0.000 1.003 15 K CB -0.017 32.465 32.500 -0.030 0.000 0.793 15 K HN 0.143 nan 8.250 nan 0.000 0.494 16 N N 0.513 119.206 118.700 -0.011 0.000 2.280 16 N HA 0.092 4.833 4.740 0.001 0.000 0.192 16 N C -0.040 175.468 175.510 -0.004 0.000 1.109 16 N CA 0.259 53.305 53.050 -0.008 0.000 0.855 16 N CB 0.292 38.776 38.487 -0.006 0.000 0.974 16 N HN 0.160 nan 8.380 nan 0.000 0.482 17 M N -0.444 119.155 119.600 -0.002 0.000 2.901 17 M HA -0.271 4.209 4.480 0.001 0.000 0.182 17 M C 0.780 177.084 176.300 0.006 0.000 0.641 17 M CA 0.828 56.130 55.300 0.004 0.000 0.689 17 M CB -1.072 31.530 32.600 0.003 0.000 2.484 17 M HN 0.167 nan 8.290 nan 0.000 0.302 18 E N -0.213 119.990 120.200 0.005 0.000 2.267 18 E HA -0.032 4.319 4.350 0.001 0.000 0.197 18 E C 0.242 176.848 176.600 0.011 0.000 0.998 18 E CA 0.891 57.295 56.400 0.007 0.000 0.830 18 E CB 0.102 29.805 29.700 0.006 0.000 0.751 18 E HN 0.591 nan 8.360 nan 0.000 0.491 19 I N 1.320 121.897 120.570 0.012 0.000 2.466 19 I HA 0.306 4.476 4.170 0.001 0.000 0.289 19 I C -0.414 175.715 176.117 0.020 0.000 1.026 19 I CA -0.703 60.607 61.300 0.017 0.000 1.078 19 I CB 1.464 39.475 38.000 0.018 0.000 1.249 19 I HN -0.061 nan 8.210 nan 0.000 0.429 20 R N 4.460 124.975 120.500 0.025 0.000 2.680 20 R HA 0.884 5.224 4.340 0.001 0.000 0.269 20 R C -0.861 175.464 176.300 0.043 0.000 1.026 20 R CA -1.131 54.989 56.100 0.032 0.000 0.889 20 R CB 2.315 32.633 30.300 0.030 0.000 1.241 20 R HN 0.758 nan 8.270 nan 0.000 0.463 21 G N -0.292 108.540 108.800 0.054 0.000 2.627 21 G HA2 0.280 4.240 3.960 0.001 0.000 0.680 21 G HA3 0.280 4.240 3.960 0.001 0.000 0.680 21 G C 0.286 175.241 174.900 0.091 0.000 1.341 21 G CA -0.256 44.886 45.100 0.069 0.000 0.835 21 G HN 0.821 nan 8.290 nan 0.000 0.643 22 A N 0.614 123.508 122.820 0.123 0.000 1.917 22 A HA 0.197 4.518 4.320 0.001 0.000 0.219 22 A C 2.722 180.457 177.584 0.252 0.000 1.182 22 A CA 3.000 55.157 52.037 0.199 0.000 0.633 22 A CB -0.814 18.320 19.000 0.222 0.000 0.819 22 A HN 2.265 nan 8.150 nan 0.000 0.448 23 G N -0.668 108.271 108.800 0.232 0.000 2.394 23 G HA2 -0.158 3.803 3.960 0.001 0.000 0.214 23 G HA3 -0.158 3.803 3.960 0.001 0.000 0.214 23 G C 1.675 176.591 174.900 0.027 0.000 1.176 23 G CA 0.913 46.102 45.100 0.148 0.000 0.786 23 G HN 0.557 nan 8.290 nan 0.000 0.533 24 K N -0.019 120.407 120.400 0.043 0.000 2.057 24 K HA 0.038 4.359 4.320 0.001 0.000 0.207 24 K C 2.428 179.043 176.600 0.024 0.000 1.049 24 K CA 0.907 57.208 56.287 0.023 0.000 0.931 24 K CB -0.230 32.286 32.500 0.026 0.000 0.714 24 K HN 0.326 nan 8.250 nan 0.000 0.440 25 I N 0.992 121.581 120.570 0.033 0.000 2.163 25 I HA -0.259 3.912 4.170 0.001 0.000 0.240 25 I C 2.579 178.706 176.117 0.017 0.000 1.081 25 I CA 1.116 62.433 61.300 0.027 0.000 1.353 25 I CB -0.474 37.547 38.000 0.035 0.000 1.054 25 I HN 0.133 nan 8.210 nan 0.000 0.407 26 A N 0.668 123.493 122.820 0.008 0.000 1.908 26 A HA -0.248 4.073 4.320 0.001 0.000 0.218 26 A C 2.384 180.038 177.584 0.116 0.000 1.181 26 A CA 1.797 53.837 52.037 0.005 0.000 0.627 26 A CB -0.618 18.318 19.000 -0.107 0.000 0.818 26 A HN 0.282 nan 8.150 nan 0.000 0.445 27 R N -0.414 120.141 120.500 0.093 0.000 2.081 27 R HA -0.067 4.274 4.340 0.001 0.000 0.235 27 R C 2.514 178.880 176.300 0.110 0.000 1.131 27 R CA 1.694 57.864 56.100 0.116 0.000 0.960 27 R CB -0.270 30.036 30.300 0.010 0.000 0.856 27 R HN 0.509 nan 8.270 nan 0.000 0.436 28 S N -0.119 115.625 115.700 0.073 0.000 2.383 28 S HA -0.090 4.381 4.470 0.001 0.000 0.227 28 S C 1.873 176.527 174.600 0.090 0.000 1.026 28 S CA 1.055 59.315 58.200 0.100 0.000 0.981 28 S CB -0.080 63.157 63.200 0.062 0.000 0.818 28 S HN 0.518 nan 8.310 nan 0.000 0.472 29 A N 1.506 124.337 122.820 0.020 0.000 1.898 29 A HA 0.199 4.520 4.320 0.001 0.000 0.216 29 A C 2.334 179.882 177.584 -0.058 0.000 1.181 29 A CA 1.543 53.552 52.037 -0.047 0.000 0.620 29 A CB -1.005 17.934 19.000 -0.100 0.000 0.819 29 A HN 0.495 nan 8.150 nan 0.000 0.442 30 A N -1.560 121.230 122.820 -0.049 0.000 1.898 30 A HA -0.098 4.223 4.320 0.001 0.000 0.216 30 A C 2.136 179.781 177.584 0.102 0.000 1.181 30 A CA 1.652 53.670 52.037 -0.032 0.000 0.620 30 A CB -0.787 18.210 19.000 -0.004 0.000 0.819 30 A HN 0.654 nan 8.150 nan 0.000 0.442 31 Y N 0.796 121.101 120.300 0.009 0.000 2.181 31 Y HA -0.100 4.451 4.550 0.001 0.000 0.288 31 Y C 2.666 178.565 175.900 -0.001 0.000 1.146 31 Y CA 0.835 58.946 58.100 0.018 0.000 1.164 31 Y CB -0.752 37.721 38.460 0.021 0.000 0.982 31 Y HN 0.321 nan 8.280 nan 0.000 0.515 32 A N 0.366 123.166 122.820 -0.034 0.000 1.883 32 A HA -0.202 4.118 4.320 0.001 0.000 0.217 32 A C 2.366 179.859 177.584 -0.152 0.000 1.186 32 A CA 2.036 53.992 52.037 -0.136 0.000 0.624 32 A CB -1.230 17.721 19.000 -0.082 0.000 0.822 32 A HN 0.520 nan 8.150 nan 0.000 0.444 33 L N -0.915 120.244 121.223 -0.105 0.000 2.131 33 L HA -0.234 4.107 4.340 0.001 0.000 0.210 33 L C 2.879 179.717 176.870 -0.053 0.000 1.092 33 L CA 1.691 56.477 54.840 -0.090 0.000 0.759 33 L CB -0.597 41.420 42.059 -0.069 0.000 0.903 33 L HN 0.620 nan 8.230 nan 0.000 0.435 34 Q N 0.539 120.308 119.800 -0.051 0.000 2.050 34 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 34 Q C 2.397 178.342 176.000 -0.091 0.000 0.980 34 Q CA 1.436 57.222 55.803 -0.028 0.000 0.840 34 Q CB 0.028 28.777 28.738 0.018 0.000 0.898 34 Q HN 0.521 nan 8.270 nan 0.000 0.424 35 L N 0.366 121.446 121.223 -0.238 0.000 2.017 35 L HA -0.220 4.121 4.340 0.001 0.000 0.208 35 L C 2.703 179.516 176.870 -0.095 0.000 1.073 35 L CA 1.336 56.043 54.840 -0.221 0.000 0.745 35 L CB -0.596 41.258 42.059 -0.341 0.000 0.894 35 L HN 0.317 nan 8.230 nan 0.000 0.432 36 Q N 0.721 120.463 119.800 -0.097 0.000 2.045 36 Q HA -0.227 4.114 4.340 0.001 0.000 0.206 36 Q C 2.161 178.176 176.000 0.025 0.000 0.991 36 Q CA 2.501 58.262 55.803 -0.070 0.000 0.851 36 Q CB -0.399 28.258 28.738 -0.134 0.000 0.911 36 Q HN 0.426 nan 8.270 nan 0.000 0.418 37 A N -0.067 122.806 122.820 0.089 0.000 1.972 37 A HA -0.176 4.145 4.320 0.001 0.000 0.219 37 A C 1.931 179.676 177.584 0.267 0.000 1.169 37 A CA 1.640 53.894 52.037 0.362 0.000 0.635 37 A CB -0.509 18.698 19.000 0.346 0.000 0.810 37 A HN 0.572 nan 8.150 nan 0.000 0.446 38 E N -0.808 119.461 120.200 0.115 0.000 2.216 38 E HA -0.033 4.318 4.350 0.001 0.000 0.192 38 E C 1.175 177.810 176.600 0.059 0.000 0.988 38 E CA 0.794 57.235 56.400 0.068 0.000 0.834 38 E CB 0.082 29.793 29.700 0.019 0.000 0.772 38 E HN 0.550 nan 8.360 nan 0.000 0.479 39 K N 0.095 120.530 120.400 0.058 0.000 2.413 39 K HA 0.156 4.477 4.320 0.001 0.000 0.204 39 K C 0.162 176.796 176.600 0.058 0.000 1.041 39 K CA -0.155 56.157 56.287 0.042 0.000 1.082 39 K CB 1.232 33.740 32.500 0.013 0.000 0.871 39 K HN -0.148 nan 8.250 nan 0.000 0.535 40 S N 1.359 117.132 115.700 0.123 0.000 2.546 40 S HA 0.010 4.480 4.470 0.001 0.000 0.290 40 S C 0.647 175.254 174.600 0.012 0.000 1.290 40 S CA 0.111 58.386 58.200 0.125 0.000 1.069 40 S CB 0.491 63.914 63.200 0.372 0.000 0.846 40 S HN 0.063 nan 8.310 nan 0.000 0.495 41 K N 3.297 123.595 120.400 -0.170 0.000 2.500 41 K HA 0.426 4.747 4.320 0.001 0.000 0.206 41 K C 0.421 176.647 176.600 -0.625 0.000 1.034 41 K CA 0.021 56.111 56.287 -0.329 0.000 1.179 41 K CB -0.037 32.319 32.500 -0.240 0.000 0.884 41 K HN 0.652 nan 8.250 nan 0.000 0.493 42 A N -0.139 122.454 122.820 -0.379 0.000 2.366 42 A HA 0.211 4.532 4.320 0.001 0.000 0.249 42 A C 1.032 178.579 177.584 -0.061 0.000 1.084 42 A CA 0.374 52.304 52.037 -0.178 0.000 0.794 42 A CB 0.198 19.289 19.000 0.152 0.000 1.034 42 A HN 0.407 nan 8.150 nan 0.000 0.491 43 T N -1.975 112.585 114.554 0.009 0.000 3.043 43 T HA 0.206 4.557 4.350 0.001 0.000 0.272 43 T C -0.036 174.688 174.700 0.040 0.000 0.990 43 T CA 0.102 62.210 62.100 0.013 0.000 0.897 43 T CB -0.448 68.430 68.868 0.016 0.000 1.111 43 T HN 0.872 nan 8.240 nan 0.000 0.529 44 N N 0.273 119.023 118.700 0.083 0.000 2.324 44 N HA 0.192 4.932 4.740 0.001 0.000 0.285 44 N C 0.658 176.271 175.510 0.171 0.000 1.076 44 N CA -0.597 52.513 53.050 0.101 0.000 0.864 44 N CB 1.971 40.519 38.487 0.102 0.000 1.632 44 N HN -0.133 nan 8.380 nan 0.000 0.478 45 V N 1.451 121.467 119.914 0.170 0.000 2.313 45 V HA -0.334 3.787 4.120 0.001 0.000 0.253 45 V C 1.452 177.808 176.094 0.437 0.000 1.070 45 V CA 2.490 64.961 62.300 0.285 0.000 1.057 45 V CB -0.396 31.570 31.823 0.238 0.000 0.653 45 V HN 0.704 nan 8.190 nan 0.000 0.450 46 D N -0.876 119.747 120.400 0.372 0.000 2.144 46 D HA -0.216 4.424 4.640 0.001 0.000 0.199 46 D C 2.065 178.528 176.300 0.271 0.000 0.984 46 D CA 1.814 56.041 54.000 0.378 0.000 0.834 46 D CB -0.077 40.892 40.800 0.283 0.000 0.955 46 D HN 0.756 nan 8.370 nan 0.000 0.465 47 E N -0.219 120.124 120.200 0.237 0.000 2.107 47 E HA -0.147 4.204 4.350 0.001 0.000 0.191 47 E C 2.012 178.730 176.600 0.197 0.000 0.982 47 E CA 0.232 56.745 56.400 0.189 0.000 0.809 47 E CB -0.129 29.686 29.700 0.191 0.000 0.756 47 E HN 0.134 nan 8.360 nan 0.000 0.459 48 F N 0.858 120.878 119.950 0.117 0.000 2.102 48 F HA -0.183 4.344 4.527 0.001 0.000 0.298 48 F C 2.071 177.936 175.800 0.109 0.000 1.105 48 F CA 1.819 59.882 58.000 0.104 0.000 1.239 48 F CB -0.466 38.610 39.000 0.127 0.000 0.991 48 F HN 0.211 nan 8.300 nan 0.000 0.474 49 W N 1.634 122.920 121.300 -0.022 0.000 2.358 49 W HA -0.261 4.400 4.660 0.001 0.000 0.303 49 W C 2.390 178.754 176.519 -0.258 0.000 1.208 49 W CA 1.763 58.946 57.345 -0.270 0.000 1.274 49 W CB -0.370 28.687 29.460 -0.671 0.000 1.138 49 W HN 0.084 nan 8.180 nan 0.000 0.515 50 K N 0.652 120.916 120.400 -0.226 0.000 2.009 50 K HA -0.246 4.075 4.320 0.001 0.000 0.210 50 K C 1.922 178.349 176.600 -0.289 0.000 1.049 50 K CA 2.178 58.312 56.287 -0.256 0.000 0.929 50 K CB -0.386 32.073 32.500 -0.070 0.000 0.714 50 K HN 0.084 nan 8.250 nan 0.000 0.440 51 E N 0.003 120.068 120.200 -0.225 0.000 2.085 51 E HA -0.248 4.103 4.350 0.001 0.000 0.194 51 E C 1.989 178.377 176.600 -0.353 0.000 0.994 51 E CA 1.670 57.935 56.400 -0.226 0.000 0.801 51 E CB -0.100 29.508 29.700 -0.153 0.000 0.743 51 E HN 0.221 nan 8.360 nan 0.000 0.453 52 M N 1.152 120.431 119.600 -0.536 0.000 2.082 52 M HA -0.215 4.265 4.480 0.001 0.000 0.258 52 M C 1.737 177.720 176.300 -0.530 0.000 1.069 52 M CA 1.792 56.743 55.300 -0.582 0.000 1.102 52 M CB 0.003 32.188 32.600 -0.690 0.000 1.336 52 M HN -0.137 nan 8.290 nan 0.000 0.404 53 K N -0.877 119.126 120.400 -0.662 0.000 2.147 53 K HA -0.189 4.132 4.320 0.001 0.000 0.205 53 K C 2.045 178.499 176.600 -0.243 0.000 1.049 53 K CA 1.532 57.547 56.287 -0.453 0.000 0.936 53 K CB -0.189 32.014 32.500 -0.495 0.000 0.722 53 K HN 0.563 nan 8.250 nan 0.000 0.446 54 Q N 0.028 119.684 119.800 -0.241 0.000 2.079 54 Q HA -0.087 4.254 4.340 0.001 0.000 0.200 54 Q C 2.218 178.116 176.000 -0.170 0.000 0.974 54 Q CA 1.286 56.995 55.803 -0.156 0.000 0.840 54 Q CB -0.126 28.532 28.738 -0.133 0.000 0.898 54 Q HN 0.319 nan 8.270 nan 0.000 0.430 55 A N 1.287 123.980 122.820 -0.212 0.000 1.902 55 A HA -0.160 4.160 4.320 0.001 0.000 0.217 55 A C 2.295 179.729 177.584 -0.251 0.000 1.181 55 A CA 1.674 53.588 52.037 -0.204 0.000 0.623 55 A CB -0.838 18.035 19.000 -0.213 0.000 0.818 55 A HN 0.398 nan 8.150 nan 0.000 0.443 56 A N -0.091 122.529 122.820 -0.333 0.000 1.845 56 A HA -0.198 4.123 4.320 0.001 0.000 0.215 56 A C 2.135 179.355 177.584 -0.608 0.000 1.195 56 A CA 2.154 53.868 52.037 -0.538 0.000 0.616 56 A CB -0.614 18.015 19.000 -0.618 0.000 0.832 56 A HN 0.554 nan 8.150 nan 0.000 0.443 57 K N -0.328 119.825 120.400 -0.412 0.000 2.089 57 K HA -0.179 4.142 4.320 0.001 0.000 0.210 57 K C 1.827 178.384 176.600 -0.072 0.000 1.048 57 K CA 1.963 58.176 56.287 -0.123 0.000 0.926 57 K CB -0.384 32.160 32.500 0.074 0.000 0.714 57 K HN 0.526 nan 8.250 nan 0.000 0.448 58 I N 0.908 121.411 120.570 -0.111 0.000 2.226 58 I HA -0.305 3.865 4.170 0.001 0.000 0.245 58 I C 2.177 178.234 176.117 -0.099 0.000 1.100 58 I CA 1.106 62.354 61.300 -0.088 0.000 1.374 58 I CB -0.180 37.766 38.000 -0.091 0.000 1.057 58 I HN 0.228 nan 8.210 nan 0.000 0.413 59 L N -0.583 120.552 121.223 -0.147 0.000 2.056 59 L HA -0.221 4.119 4.340 0.001 0.000 0.207 59 L C 2.563 179.386 176.870 -0.078 0.000 1.078 59 L CA 1.096 55.856 54.840 -0.133 0.000 0.749 59 L CB -0.639 41.304 42.059 -0.193 0.000 0.901 59 L HN 0.189 nan 8.230 nan 0.000 0.433 60 F N 1.462 121.222 119.950 -0.315 0.000 2.161 60 F HA -0.220 4.308 4.527 0.001 0.000 0.300 60 F C 2.223 177.981 175.800 -0.070 0.000 1.089 60 F CA 1.585 59.455 58.000 -0.216 0.000 1.282 60 F CB -0.279 38.583 39.000 -0.229 0.000 1.010 60 F HN 0.110 nan 8.300 nan 0.000 0.485 61 E N -0.790 119.316 120.200 -0.157 0.000 2.502 61 E HA -0.081 4.270 4.350 0.001 0.000 0.194 61 E C 2.027 178.532 176.600 -0.159 0.000 1.062 61 E CA 0.867 57.130 56.400 -0.228 0.000 0.867 61 E CB -0.145 29.483 29.700 -0.121 0.000 0.888 61 E HN 0.546 nan 8.360 nan 0.000 0.510 62 T N -0.897 113.587 114.554 -0.116 0.000 2.777 62 T HA -0.072 4.278 4.350 0.001 0.000 0.266 62 T C 1.164 175.815 174.700 -0.081 0.000 1.040 62 T CA 0.560 62.611 62.100 -0.081 0.000 1.141 62 T CB 0.114 68.948 68.868 -0.057 0.000 0.868 62 T HN -0.056 nan 8.240 nan 0.000 0.444 63 R N 1.160 121.604 120.500 -0.092 0.000 2.921 63 R HA 0.271 4.612 4.340 0.001 0.000 0.269 63 R C -2.833 173.411 176.300 -0.093 0.000 1.696 63 R CA -1.265 54.791 56.100 -0.073 0.000 1.161 63 R CB 1.876 32.158 30.300 -0.031 0.000 1.337 63 R HN 0.166 nan 8.270 nan 0.000 0.496 64 P HA -0.047 nan 4.420 nan 0.000 0.242 64 P C 0.952 178.236 177.300 -0.026 0.000 1.197 64 P CA 0.888 63.890 63.100 -0.164 0.000 0.765 64 P CB 0.445 32.004 31.700 -0.235 0.000 0.936 65 T N -4.902 109.641 114.554 -0.018 0.000 3.040 65 T HA 0.397 4.747 4.350 0.001 0.000 0.250 65 T C 0.883 175.581 174.700 -0.004 0.000 1.058 65 T CA -0.290 61.809 62.100 -0.002 0.000 0.988 65 T CB -0.115 68.752 68.868 -0.002 0.000 0.993 65 T HN -0.029 nan 8.240 nan 0.000 0.519 66 A N 1.118 123.945 122.820 0.012 0.000 2.366 66 A HA 0.673 4.993 4.320 0.001 0.000 0.272 66 A C 1.331 178.934 177.584 0.032 0.000 1.135 66 A CA -0.554 51.495 52.037 0.020 0.000 0.804 66 A CB 0.877 19.896 19.000 0.032 0.000 1.064 66 A HN 0.189 nan 8.150 nan 0.000 0.499 67 V N 2.907 122.819 119.914 -0.003 0.000 2.599 67 V HA -0.097 4.024 4.120 0.001 0.000 0.245 67 V C 2.406 178.558 176.094 0.096 0.000 1.046 67 V CA 2.654 64.954 62.300 -0.000 0.000 1.065 67 V CB -0.255 31.482 31.823 -0.144 0.000 0.703 67 V HN 1.123 nan 8.190 nan 0.000 0.464 68 S N 0.199 115.976 115.700 0.128 0.000 2.423 68 S HA -0.159 4.312 4.470 0.001 0.000 0.231 68 S C 1.933 176.582 174.600 0.082 0.000 1.014 68 S CA 1.525 59.843 58.200 0.197 0.000 0.965 68 S CB -0.521 62.877 63.200 0.332 0.000 0.785 68 S HN 0.506 nan 8.310 nan 0.000 0.495 69 L N 3.660 124.922 121.223 0.065 0.000 1.970 69 L HA 0.054 4.394 4.340 0.001 0.000 0.212 69 L C -0.870 176.005 176.870 0.009 0.000 1.071 69 L CA 2.067 56.923 54.840 0.027 0.000 0.751 69 L CB -1.538 40.554 42.059 0.055 0.000 0.889 69 L HN 0.163 nan 8.230 nan 0.000 0.432 70 P HA -0.119 nan 4.420 nan 0.000 0.221 70 P C 0.935 178.214 177.300 -0.035 0.000 1.150 70 P CA 1.325 64.482 63.100 0.095 0.000 0.800 70 P CB -0.291 31.577 31.700 0.280 0.000 0.787 71 N N 0.341 118.951 118.700 -0.150 0.000 2.188 71 N HA -0.088 4.653 4.740 0.001 0.000 0.184 71 N C 1.894 177.193 175.510 -0.352 0.000 1.018 71 N CA 1.439 54.180 53.050 -0.514 0.000 0.858 71 N CB -0.712 37.317 38.487 -0.763 0.000 0.989 71 N HN 0.100 nan 8.380 nan 0.000 0.426 72 A N 1.229 123.844 122.820 -0.342 0.000 1.898 72 A HA -0.031 4.289 4.320 0.001 0.000 0.216 72 A C 2.384 179.731 177.584 -0.396 0.000 1.181 72 A CA 0.792 52.364 52.037 -0.774 0.000 0.620 72 A CB -0.638 17.936 19.000 -0.711 0.000 0.819 72 A HN 0.192 nan 8.150 nan 0.000 0.442 73 L N -1.012 120.065 121.223 -0.243 0.000 2.017 73 L HA -0.204 4.137 4.340 0.001 0.000 0.208 73 L C 2.887 179.837 176.870 0.133 0.000 1.073 73 L CA 1.551 56.272 54.840 -0.198 0.000 0.745 73 L CB -0.576 41.124 42.059 -0.599 0.000 0.894 73 L HN 0.360 nan 8.230 nan 0.000 0.432 74 R N -0.988 119.676 120.500 0.274 0.000 2.083 74 R HA -0.227 4.114 4.340 0.001 0.000 0.237 74 R C 2.310 178.856 176.300 0.410 0.000 1.137 74 R CA 1.872 58.210 56.100 0.396 0.000 0.951 74 R CB -0.713 29.768 30.300 0.302 0.000 0.851 74 R HN 0.255 nan 8.270 nan 0.000 0.434 75 Y N 1.404 121.914 120.300 0.350 0.000 2.053 75 Y HA -0.322 4.228 4.550 0.001 0.000 0.277 75 Y C 2.273 178.328 175.900 0.259 0.000 1.159 75 Y CA 1.864 60.205 58.100 0.401 0.000 1.125 75 Y CB -0.340 38.347 38.460 0.378 0.000 0.969 75 Y HN -0.220 nan 8.280 nan 0.000 0.492 76 V N -0.049 120.058 119.914 0.321 0.000 2.270 76 V HA -0.348 3.772 4.120 0.001 0.000 0.245 76 V C 2.359 178.586 176.094 0.223 0.000 1.043 76 V CA 2.054 64.499 62.300 0.242 0.000 1.014 76 V CB -0.647 31.269 31.823 0.155 0.000 0.645 76 V HN 0.435 nan 8.190 nan 0.000 0.447 77 M N -0.318 119.443 119.600 0.268 0.000 2.117 77 M HA -0.159 4.322 4.480 0.001 0.000 0.262 77 M C 2.253 178.780 176.300 0.379 0.000 1.065 77 M CA 2.022 57.549 55.300 0.379 0.000 1.114 77 M CB -1.660 31.209 32.600 0.447 0.000 1.361 77 M HN 0.567 nan 8.290 nan 0.000 0.408 78 H N 0.750 119.945 119.070 0.208 0.000 2.353 78 H HA -0.087 4.470 4.556 0.001 0.000 0.298 78 H C 2.013 177.382 175.328 0.069 0.000 1.103 78 H CA 2.104 58.227 56.048 0.125 0.000 1.293 78 H CB 0.023 29.834 29.762 0.081 0.000 1.372 78 H HN 0.310 nan 8.280 nan 0.000 0.501 79 R N -0.725 119.737 120.500 -0.063 0.000 2.189 79 R HA 0.025 4.366 4.340 0.001 0.000 0.218 79 R C 2.542 178.806 176.300 -0.060 0.000 1.074 79 R CA 0.720 56.736 56.100 -0.141 0.000 0.991 79 R CB -0.082 30.172 30.300 -0.078 0.000 0.883 79 R HN 0.469 nan 8.270 nan 0.000 0.457 80 G N 1.145 109.984 108.800 0.065 0.000 2.394 80 G HA2 -0.201 3.760 3.960 0.001 0.000 0.214 80 G HA3 -0.201 3.760 3.960 0.001 0.000 0.214 80 G C 1.339 176.053 174.900 -0.310 0.000 1.176 80 G CA 0.140 45.276 45.100 0.059 0.000 0.786 80 G HN 0.067 nan 8.290 nan 0.000 0.533 81 K N 0.186 120.459 120.400 -0.211 0.000 2.044 81 K HA -0.055 4.265 4.320 0.001 0.000 0.210 81 K C 2.488 178.944 176.600 -0.240 0.000 1.049 81 K CA 1.018 57.138 56.287 -0.278 0.000 0.927 81 K CB -0.398 32.136 32.500 0.056 0.000 0.713 81 K HN 0.365 nan 8.250 nan 0.000 0.443 82 I N 0.592 121.021 120.570 -0.235 0.000 2.099 82 I HA -0.316 3.855 4.170 0.001 0.000 0.239 82 I C 2.470 178.489 176.117 -0.164 0.000 1.066 82 I CA 1.399 62.576 61.300 -0.205 0.000 1.324 82 I CB -0.393 37.459 38.000 -0.247 0.000 1.037 82 I HN 0.133 nan 8.210 nan 0.000 0.401 83 A N -0.095 122.639 122.820 -0.143 0.000 1.908 83 A HA -0.302 4.018 4.320 0.001 0.000 0.218 83 A C 2.295 179.796 177.584 -0.138 0.000 1.181 83 A CA 1.810 53.786 52.037 -0.102 0.000 0.627 83 A CB -1.109 17.868 19.000 -0.037 0.000 0.818 83 A HN 0.550 nan 8.150 nan 0.000 0.445 84 Y N 1.100 121.182 120.300 -0.363 0.000 2.145 84 Y HA -0.169 4.382 4.550 0.001 0.000 0.286 84 Y C 2.731 178.445 175.900 -0.310 0.000 1.145 84 Y CA 1.840 59.678 58.100 -0.438 0.000 1.148 84 Y CB -0.451 37.425 38.460 -0.973 0.000 0.981 84 Y HN 0.286 nan 8.280 nan 0.000 0.507 85 S N -0.446 115.055 115.700 -0.332 0.000 2.402 85 S HA -0.150 4.320 4.470 0.001 0.000 0.229 85 S C 1.837 176.285 174.600 -0.253 0.000 1.021 85 S CA 1.171 59.195 58.200 -0.292 0.000 0.974 85 S CB -0.637 62.484 63.200 -0.131 0.000 0.800 85 S HN 0.639 nan 8.310 nan 0.000 0.484 86 S N 0.941 116.516 115.700 -0.208 0.000 2.786 86 S HA 0.311 4.781 4.470 0.001 0.000 0.223 86 S C 1.185 175.684 174.600 -0.169 0.000 0.956 86 S CA 0.367 58.474 58.200 -0.155 0.000 0.961 86 S CB -0.668 62.462 63.200 -0.116 0.000 0.784 86 S HN 0.695 nan 8.310 nan 0.000 0.519 87 G N 0.581 109.231 108.800 -0.249 0.000 2.295 87 G HA2 -0.057 3.904 3.960 0.001 0.000 0.287 87 G HA3 -0.057 3.904 3.960 0.001 0.000 0.287 87 G C 0.225 175.025 174.900 -0.167 0.000 1.055 87 G CA -0.042 44.918 45.100 -0.233 0.000 0.922 87 G HN 1.266 nan 8.290 nan 0.000 0.503 88 A N -0.253 122.474 122.820 -0.156 0.000 2.304 88 A HA 0.671 4.992 4.320 0.001 0.000 0.271 88 A C 0.594 178.143 177.584 -0.058 0.000 1.091 88 A CA 0.333 52.319 52.037 -0.085 0.000 0.812 88 A CB 0.517 19.485 19.000 -0.053 0.000 1.056 88 A HN 0.935 nan 8.150 nan 0.000 0.489 89 D N 0.042 120.416 120.400 -0.042 0.000 2.432 89 D HA 0.207 4.848 4.640 0.001 0.000 0.258 89 D C 1.201 177.482 176.300 -0.031 0.000 1.146 89 D CA -0.863 53.120 54.000 -0.029 0.000 1.015 89 D CB 0.300 41.077 40.800 -0.038 0.000 1.107 89 D HN 0.185 nan 8.370 nan 0.000 0.529 90 L N -0.124 121.073 121.223 -0.043 0.000 2.010 90 L HA -0.253 4.087 4.340 0.001 0.000 0.219 90 L C 1.902 178.661 176.870 -0.184 0.000 1.077 90 L CA 2.193 56.953 54.840 -0.134 0.000 0.773 90 L CB -0.853 41.132 42.059 -0.122 0.000 0.892 90 L HN 0.762 nan 8.230 nan 0.000 0.436 91 E N -0.748 119.385 120.200 -0.111 0.000 2.013 91 E HA -0.290 4.060 4.350 0.001 0.000 0.202 91 E C 2.055 178.633 176.600 -0.037 0.000 1.018 91 E CA 1.940 58.291 56.400 -0.082 0.000 0.834 91 E CB -0.112 29.547 29.700 -0.068 0.000 0.770 91 E HN 0.614 nan 8.360 nan 0.000 0.459 92 Q N 0.061 119.839 119.800 -0.036 0.000 2.082 92 Q HA -0.250 4.090 4.340 0.001 0.000 0.211 92 Q C 2.378 178.428 176.000 0.084 0.000 1.002 92 Q CA 1.822 57.628 55.803 0.005 0.000 0.868 92 Q CB -0.391 28.332 28.738 -0.025 0.000 0.931 92 Q HN 0.280 nan 8.270 nan 0.000 0.414 93 L N 1.082 122.329 121.223 0.039 0.000 2.012 93 L HA -0.192 4.148 4.340 0.001 0.000 0.210 93 L C 2.284 179.228 176.870 0.125 0.000 1.073 93 L CA 1.793 56.691 54.840 0.096 0.000 0.748 93 L CB -0.372 41.770 42.059 0.137 0.000 0.891 93 L HN 0.086 nan 8.230 nan 0.000 0.431 94 R N -1.608 118.845 120.500 -0.077 0.000 2.105 94 R HA -0.221 4.120 4.340 0.001 0.000 0.239 94 R C 2.295 178.673 176.300 0.129 0.000 1.135 94 R CA 1.865 57.935 56.100 -0.051 0.000 0.967 94 R CB -0.761 29.379 30.300 -0.266 0.000 0.861 94 R HN 0.396 nan 8.270 nan 0.000 0.442 95 F N 1.124 121.074 119.950 0.000 0.000 2.113 95 F HA -0.191 4.337 4.527 0.001 0.000 0.297 95 F C 2.205 178.044 175.800 0.065 0.000 1.103 95 F CA 1.187 59.205 58.000 0.029 0.000 1.248 95 F CB -0.253 38.750 39.000 0.005 0.000 0.999 95 F HN -0.293 nan 8.300 nan 0.000 0.475 96 V N 1.013 121.077 119.914 0.251 0.000 2.282 96 V HA -0.349 3.772 4.120 0.001 0.000 0.249 96 V C 2.381 178.527 176.094 0.087 0.000 1.057 96 V CA 2.257 64.650 62.300 0.156 0.000 1.032 96 V CB -0.579 31.334 31.823 0.151 0.000 0.645 96 V HN 0.383 nan 8.190 nan 0.000 0.447 97 I N -0.594 120.064 120.570 0.147 0.000 2.133 97 I HA -0.229 3.942 4.170 0.001 0.000 0.238 97 I C 2.293 178.472 176.117 0.103 0.000 1.074 97 I CA 1.820 63.224 61.300 0.173 0.000 1.342 97 I CB -0.374 37.798 38.000 0.287 0.000 1.053 97 I HN 0.210 nan 8.210 nan 0.000 0.404 98 I N 0.820 121.425 120.570 0.058 0.000 2.248 98 I HA -0.365 3.806 4.170 0.001 0.000 0.248 98 I C 2.405 178.488 176.117 -0.057 0.000 1.107 98 I CA 1.480 62.782 61.300 0.004 0.000 1.373 98 I CB -0.650 37.328 38.000 -0.037 0.000 1.055 98 I HN 0.411 nan 8.210 nan 0.000 0.418 99 N N 0.970 119.558 118.700 -0.186 0.000 2.270 99 N HA -0.111 4.630 4.740 0.001 0.000 0.181 99 N C 1.907 177.431 175.510 0.023 0.000 1.016 99 N CA 1.328 54.256 53.050 -0.204 0.000 0.870 99 N CB 0.169 38.386 38.487 -0.450 0.000 0.979 99 N HN 0.350 nan 8.380 nan 0.000 0.431 100 A N 0.936 123.822 122.820 0.110 0.000 1.898 100 A HA 0.068 4.388 4.320 0.001 0.000 0.216 100 A C 2.368 180.168 177.584 0.359 0.000 1.181 100 A CA 1.611 53.823 52.037 0.291 0.000 0.620 100 A CB -0.786 18.372 19.000 0.263 0.000 0.819 100 A HN 0.377 nan 8.150 nan 0.000 0.442 101 A N -0.059 122.906 122.820 0.241 0.000 1.902 101 A HA -0.166 4.154 4.320 0.001 0.000 0.217 101 A C 2.111 179.835 177.584 0.233 0.000 1.181 101 A CA 1.844 54.020 52.037 0.232 0.000 0.623 101 A CB -0.433 18.663 19.000 0.161 0.000 0.818 101 A HN 0.542 nan 8.150 nan 0.000 0.443 102 K N -0.651 119.848 120.400 0.165 0.000 2.026 102 K HA -0.175 4.145 4.320 0.001 0.000 0.208 102 K C 2.125 178.810 176.600 0.142 0.000 1.048 102 K CA 1.607 57.973 56.287 0.132 0.000 0.929 102 K CB -0.161 32.376 32.500 0.062 0.000 0.713 102 K HN 0.644 nan 8.250 nan 0.000 0.439 103 E N 0.189 120.481 120.200 0.154 0.000 2.051 103 E HA -0.207 4.144 4.350 0.001 0.000 0.192 103 E C 1.811 178.465 176.600 0.091 0.000 0.991 103 E CA 1.201 57.693 56.400 0.154 0.000 0.799 103 E CB -0.109 29.726 29.700 0.224 0.000 0.748 103 E HN 0.240 nan 8.360 nan 0.000 0.449 104 F N 0.823 120.714 119.950 -0.098 0.000 2.134 104 F HA -0.162 4.365 4.527 0.001 0.000 0.299 104 F C 1.878 177.590 175.800 -0.146 0.000 1.097 104 F CA 1.361 59.162 58.000 -0.332 0.000 1.264 104 F CB -0.052 38.710 39.000 -0.396 0.000 1.001 104 F HN -0.005 nan 8.300 nan 0.000 0.479 105 I N -0.521 120.104 120.570 0.090 0.000 2.252 105 I HA -0.297 3.873 4.170 0.001 0.000 0.245 105 I C 2.393 178.470 176.117 -0.066 0.000 1.102 105 I CA 1.644 62.954 61.300 0.016 0.000 1.385 105 I CB -0.655 37.415 38.000 0.116 0.000 1.064 105 I HN 0.207 nan 8.210 nan 0.000 0.414 106 H N 0.983 120.006 119.070 -0.078 0.000 2.353 106 H HA -0.196 4.360 4.556 0.001 0.000 0.300 106 H C 1.999 177.267 175.328 -0.099 0.000 1.090 106 H CA 2.208 58.216 56.048 -0.067 0.000 1.327 106 H CB -0.140 29.604 29.762 -0.030 0.000 1.383 106 H HN 0.227 nan 8.280 nan 0.000 0.508 107 N N -0.583 118.019 118.700 -0.164 0.000 2.166 107 N HA -0.161 4.580 4.740 0.001 0.000 0.186 107 N C 2.065 177.433 175.510 -0.238 0.000 1.019 107 N CA 1.376 54.300 53.050 -0.209 0.000 0.856 107 N CB -0.369 38.001 38.487 -0.196 0.000 0.993 107 N HN 0.286 nan 8.380 nan 0.000 0.426 108 S N -0.169 115.331 115.700 -0.334 0.000 2.371 108 S HA -0.048 4.422 4.470 0.001 0.000 0.224 108 S C 1.546 176.071 174.600 -0.124 0.000 1.029 108 S CA 0.974 59.041 58.200 -0.222 0.000 0.978 108 S CB -0.350 62.579 63.200 -0.451 0.000 0.833 108 S HN 0.411 nan 8.310 nan 0.000 0.466 109 E N 0.221 120.314 120.200 -0.177 0.000 2.153 109 E HA -0.091 4.260 4.350 0.001 0.000 0.194 109 E C 1.598 178.103 176.600 -0.158 0.000 0.988 109 E CA 0.802 57.114 56.400 -0.147 0.000 0.811 109 E CB 0.050 29.654 29.700 -0.160 0.000 0.746 109 E HN 0.286 nan 8.360 nan 0.000 0.466 110 K N -0.085 120.178 120.400 -0.228 0.000 2.367 110 K HA 0.197 4.518 4.320 0.001 0.000 0.194 110 K C 1.682 178.223 176.600 -0.098 0.000 1.027 110 K CA 0.388 56.563 56.287 -0.188 0.000 1.075 110 K CB 0.462 32.796 32.500 -0.277 0.000 0.845 110 K HN 0.033 nan 8.250 nan 0.000 0.529 111 A N 1.713 124.495 122.820 -0.064 0.000 1.892 111 A HA -0.165 4.156 4.320 0.001 0.000 0.218 111 A C 2.193 179.773 177.584 -0.007 0.000 1.188 111 A CA 1.384 53.412 52.037 -0.015 0.000 0.631 111 A CB -0.654 18.363 19.000 0.029 0.000 0.822 111 A HN 0.204 nan 8.150 nan 0.000 0.447 112 L N -1.055 120.162 121.223 -0.010 0.000 2.046 112 L HA -0.205 4.136 4.340 0.001 0.000 0.208 112 L C 2.716 179.575 176.870 -0.018 0.000 1.077 112 L CA 1.858 56.693 54.840 -0.008 0.000 0.747 112 L CB -0.546 41.511 42.059 -0.004 0.000 0.896 112 L HN 0.640 nan 8.230 nan 0.000 0.432 113 E N 0.129 120.307 120.200 -0.036 0.000 2.051 113 E HA -0.228 4.122 4.350 0.001 0.000 0.192 113 E C 2.405 178.964 176.600 -0.070 0.000 0.991 113 E CA 0.994 57.362 56.400 -0.053 0.000 0.799 113 E CB 0.159 29.821 29.700 -0.064 0.000 0.748 113 E HN 0.283 nan 8.360 nan 0.000 0.449 114 R N 0.320 120.782 120.500 -0.063 0.000 2.081 114 R HA -0.105 4.236 4.340 0.001 0.000 0.235 114 R C 2.490 178.788 176.300 -0.004 0.000 1.131 114 R CA 1.120 57.166 56.100 -0.090 0.000 0.960 114 R CB -0.731 29.573 30.300 0.006 0.000 0.856 114 R HN 0.386 nan 8.270 nan 0.000 0.436 115 I N 0.306 120.925 120.570 0.081 0.000 2.286 115 I HA -0.177 3.994 4.170 0.001 0.000 0.248 115 I C 2.503 178.672 176.117 0.086 0.000 1.115 115 I CA 1.475 62.858 61.300 0.139 0.000 1.392 115 I CB -0.712 37.333 38.000 0.075 0.000 1.065 115 I HN 0.254 nan 8.210 nan 0.000 0.418 116 G N 0.195 109.006 108.800 0.018 0.000 2.442 116 G HA2 -0.266 3.695 3.960 0.001 0.000 0.219 116 G HA3 -0.266 3.695 3.960 0.001 0.000 0.219 116 G C 1.548 176.438 174.900 -0.016 0.000 1.141 116 G CA 0.793 45.893 45.100 -0.000 0.000 0.763 116 G HN 0.352 nan 8.290 nan 0.000 0.554 117 E N -0.444 119.703 120.200 -0.088 0.000 2.028 117 E HA 0.025 4.376 4.350 0.001 0.000 0.190 117 E C 2.141 178.675 176.600 -0.111 0.000 0.984 117 E CA 0.586 56.889 56.400 -0.161 0.000 0.800 117 E CB -0.194 29.313 29.700 -0.323 0.000 0.758 117 E HN 0.389 nan 8.360 nan 0.000 0.448 118 F N 0.110 120.065 119.950 0.008 0.000 2.171 118 F HA -0.059 4.468 4.527 0.001 0.000 0.300 118 F C 2.267 178.089 175.800 0.036 0.000 1.090 118 F CA 1.368 59.379 58.000 0.018 0.000 1.293 118 F CB -0.924 38.086 39.000 0.015 0.000 1.013 118 F HN 0.119 nan 8.300 nan 0.000 0.486 119 G N -0.869 108.061 108.800 0.216 0.000 2.403 119 G HA2 -0.078 3.882 3.960 0.001 0.000 0.216 119 G HA3 -0.078 3.882 3.960 0.001 0.000 0.216 119 G C 1.874 176.848 174.900 0.123 0.000 1.154 119 G CA 0.656 45.852 45.100 0.160 0.000 0.784 119 G HN 0.437 nan 8.290 nan 0.000 0.538 120 A N 0.830 123.700 122.820 0.082 0.000 2.015 120 A HA 0.072 4.393 4.320 0.001 0.000 0.219 120 A C 2.210 179.822 177.584 0.048 0.000 1.163 120 A CA 1.666 53.736 52.037 0.056 0.000 0.646 120 A CB -0.303 18.712 19.000 0.025 0.000 0.806 120 A HN 0.359 nan 8.150 nan 0.000 0.448 121 K N -0.815 119.621 120.400 0.060 0.000 2.218 121 K HA -0.124 4.196 4.320 0.001 0.000 0.205 121 K C 1.661 178.275 176.600 0.023 0.000 1.046 121 K CA 1.094 57.409 56.287 0.046 0.000 0.933 121 K CB -0.072 32.481 32.500 0.088 0.000 0.728 121 K HN 0.148 nan 8.250 nan 0.000 0.454 122 R N 0.400 120.927 120.500 0.045 0.000 2.334 122 R HA 0.155 4.495 4.340 0.001 0.000 0.216 122 R C -0.007 176.290 176.300 -0.005 0.000 0.905 122 R CA 0.142 56.238 56.100 -0.007 0.000 1.064 122 R CB 0.354 30.698 30.300 0.073 0.000 1.046 122 R HN 0.069 nan 8.270 nan 0.000 0.508 123 I N 1.465 122.052 120.570 0.028 0.000 2.392 123 I HA 0.255 4.425 4.170 0.001 0.000 0.295 123 I C 0.162 176.288 176.117 0.015 0.000 0.985 123 I CA -0.625 60.698 61.300 0.039 0.000 1.221 123 I CB 1.547 39.587 38.000 0.066 0.000 1.366 123 I HN -0.110 nan 8.210 nan 0.000 0.467 124 E N 2.652 122.860 120.200 0.013 0.000 2.207 124 E HA 0.236 4.587 4.350 0.001 0.000 0.270 124 E C -0.973 175.639 176.600 0.020 0.000 0.927 124 E CA -0.851 55.551 56.400 0.003 0.000 0.799 124 E CB 1.714 31.407 29.700 -0.013 0.000 1.172 124 E HN 0.460 nan 8.360 nan 0.000 0.404 125 D N 0.430 120.836 120.400 0.009 0.000 2.525 125 D HA 0.138 4.779 4.640 0.001 0.000 0.235 125 D C 0.892 177.208 176.300 0.027 0.000 1.137 125 D CA 1.956 55.965 54.000 0.014 0.000 0.868 125 D CB 0.330 41.125 40.800 -0.009 0.000 1.180 125 D HN 0.606 nan 8.370 nan 0.000 0.465 126 G N 2.753 111.582 108.800 0.049 0.000 2.157 126 G HA2 -0.248 3.713 3.960 0.001 0.000 0.248 126 G HA3 -0.248 3.713 3.960 0.001 0.000 0.248 126 G C -0.028 174.906 174.900 0.056 0.000 0.979 126 G CA 0.060 45.192 45.100 0.053 0.000 0.650 126 G HN 0.638 nan 8.290 nan 0.000 0.529 127 D N -0.065 120.373 120.400 0.064 0.000 2.382 127 D HA 0.460 5.100 4.640 0.001 0.000 0.245 127 D C 0.449 176.788 176.300 0.066 0.000 1.120 127 D CA 0.044 54.081 54.000 0.062 0.000 0.890 127 D CB 1.692 42.531 40.800 0.065 0.000 1.201 127 D HN 0.092 nan 8.370 nan 0.000 0.433 128 V N 4.291 124.237 119.914 0.054 0.000 2.350 128 V HA 0.325 4.446 4.120 0.001 0.000 0.276 128 V C 0.262 176.385 176.094 0.047 0.000 1.028 128 V CA -0.546 61.779 62.300 0.042 0.000 0.860 128 V CB 0.859 32.700 31.823 0.029 0.000 0.990 128 V HN 0.348 nan 8.190 nan 0.000 0.453 129 I N 5.838 126.435 120.570 0.044 0.000 2.378 129 I HA 0.472 4.643 4.170 0.001 0.000 0.291 129 I C -0.098 176.039 176.117 0.034 0.000 0.992 129 I CA -0.300 61.030 61.300 0.050 0.000 1.154 129 I CB 1.707 39.743 38.000 0.060 0.000 1.315 129 I HN 0.512 nan 8.210 nan 0.000 0.448 130 M N 5.705 125.325 119.600 0.033 0.000 2.300 130 M HA 0.440 4.921 4.480 0.001 0.000 0.348 130 M C -0.521 175.802 176.300 0.037 0.000 1.151 130 M CA 0.148 55.463 55.300 0.025 0.000 1.046 130 M CB 1.789 34.398 32.600 0.016 0.000 1.647 130 M HN 0.683 nan 8.290 nan 0.000 0.451 131 T N 1.410 115.994 114.554 0.049 0.000 2.831 131 T HA 0.551 4.902 4.350 0.001 0.000 0.287 131 T C -1.985 172.800 174.700 0.141 0.000 1.070 131 T CA -0.366 61.779 62.100 0.075 0.000 1.010 131 T CB 1.328 70.231 68.868 0.059 0.000 1.264 131 T HN 0.820 nan 8.240 nan 0.000 0.532 132 H N -0.676 118.398 119.070 0.008 0.000 2.996 132 H HA 0.590 5.147 4.556 0.001 0.000 0.368 132 H C 0.242 175.591 175.328 0.035 0.000 1.185 132 H CA 0.301 56.358 56.048 0.014 0.000 1.160 132 H CB 1.178 30.945 29.762 0.009 0.000 1.820 132 H HN 1.022 nan 8.280 nan 0.000 0.547 133 C N 2.032 121.097 119.300 -0.392 0.000 0.168 133 C HA -0.216 4.245 4.460 0.001 0.000 0.017 133 C C -0.273 174.730 174.990 0.022 0.000 0.171 133 C CA 0.920 59.815 59.018 -0.205 0.000 0.499 133 C CB -1.354 26.309 27.740 -0.128 0.000 3.212 133 C HN 0.998 nan 8.230 nan 0.000 1.118 134 H N 0.872 119.925 119.070 -0.030 0.000 2.607 134 H HA 0.492 5.049 4.556 0.001 0.000 0.248 134 H C -0.507 174.833 175.328 0.020 0.000 1.355 134 H CA 0.763 56.815 56.048 0.006 0.000 1.524 134 H CB 0.508 30.278 29.762 0.013 0.000 1.563 134 H HN 0.756 nan 8.280 nan 0.000 0.509 135 S N 3.669 119.225 115.700 -0.240 0.000 2.438 135 S HA 0.195 4.666 4.470 0.001 0.000 0.293 135 S C 1.089 175.541 174.600 -0.245 0.000 1.141 135 S CA -0.658 57.428 58.200 -0.190 0.000 1.080 135 S CB 0.945 64.099 63.200 -0.077 0.000 0.978 135 S HN 0.730 nan 8.310 nan 0.000 0.479 136 K N 3.592 123.869 120.400 -0.205 0.000 2.063 136 K HA -0.118 4.203 4.320 0.001 0.000 0.208 136 K C 2.262 178.826 176.600 -0.060 0.000 1.048 136 K CA 1.496 57.709 56.287 -0.124 0.000 0.928 136 K CB -0.349 32.126 32.500 -0.042 0.000 0.713 136 K HN 0.722 nan 8.250 nan 0.000 0.442 137 A N 1.716 124.507 122.820 -0.048 0.000 1.877 137 A HA -0.109 4.212 4.320 0.001 0.000 0.216 137 A C 2.432 180.007 177.584 -0.015 0.000 1.186 137 A CA 1.863 53.885 52.037 -0.024 0.000 0.620 137 A CB -0.741 18.243 19.000 -0.026 0.000 0.822 137 A HN 0.329 nan 8.150 nan 0.000 0.443 138 A N -0.236 122.568 122.820 -0.025 0.000 1.902 138 A HA -0.052 4.268 4.320 0.001 0.000 0.217 138 A C 2.096 179.680 177.584 0.001 0.000 1.181 138 A CA 1.487 53.521 52.037 -0.006 0.000 0.623 138 A CB -0.599 18.396 19.000 -0.008 0.000 0.818 138 A HN 0.494 nan 8.150 nan 0.000 0.443 139 I N -0.592 119.965 120.570 -0.022 0.000 2.493 139 I HA -0.179 3.992 4.170 0.001 0.000 0.254 139 I C 2.727 178.857 176.117 0.022 0.000 1.160 139 I CA 1.315 62.624 61.300 0.015 0.000 1.445 139 I CB -0.123 37.885 38.000 0.013 0.000 1.086 139 I HN 0.410 nan 8.210 nan 0.000 0.433 140 S N 0.337 116.038 115.700 0.001 0.000 2.402 140 S HA -0.105 4.365 4.470 0.001 0.000 0.229 140 S C 2.053 176.651 174.600 -0.004 0.000 1.021 140 S CA 1.015 59.208 58.200 -0.012 0.000 0.974 140 S CB -0.089 63.104 63.200 -0.011 0.000 0.800 140 S HN 0.237 nan 8.310 nan 0.000 0.484 141 V N 1.754 121.679 119.914 0.019 0.000 2.358 141 V HA -0.128 3.993 4.120 0.001 0.000 0.246 141 V C 2.393 178.515 176.094 0.046 0.000 1.047 141 V CA 2.014 64.337 62.300 0.038 0.000 1.035 141 V CB -0.532 31.325 31.823 0.058 0.000 0.658 141 V HN 0.519 nan 8.190 nan 0.000 0.452 142 M N -1.023 118.605 119.600 0.046 0.000 2.123 142 M HA -0.103 4.378 4.480 0.001 0.000 0.263 142 M C 2.387 178.726 176.300 0.064 0.000 1.069 142 M CA 1.516 56.853 55.300 0.062 0.000 1.133 142 M CB -0.450 32.182 32.600 0.054 0.000 1.356 142 M HN 0.068 nan 8.290 nan 0.000 0.415 143 K N 0.230 120.629 120.400 -0.001 0.000 2.032 143 K HA -0.104 4.216 4.320 0.001 0.000 0.209 143 K C 1.888 178.486 176.600 -0.004 0.000 1.048 143 K CA 1.820 58.048 56.287 -0.099 0.000 0.927 143 K CB -0.675 31.631 32.500 -0.324 0.000 0.712 143 K HN 0.282 nan 8.250 nan 0.000 0.441 144 T N 1.126 115.672 114.554 -0.012 0.000 2.652 144 T HA -0.162 4.189 4.350 0.001 0.000 0.267 144 T C 1.872 176.595 174.700 0.039 0.000 1.039 144 T CA 1.819 63.918 62.100 -0.003 0.000 1.153 144 T CB -0.387 68.469 68.868 -0.018 0.000 0.863 144 T HN 0.378 nan 8.240 nan 0.000 0.428 145 A N 1.468 124.329 122.820 0.069 0.000 1.892 145 A HA -0.171 4.149 4.320 0.001 0.000 0.218 145 A C 2.164 179.826 177.584 0.129 0.000 1.188 145 A CA 1.702 53.791 52.037 0.086 0.000 0.631 145 A CB -1.240 17.822 19.000 0.104 0.000 0.822 145 A HN 0.782 nan 8.150 nan 0.000 0.447 146 W N 0.723 122.007 121.300 -0.028 0.000 2.338 146 W HA -0.177 4.483 4.660 0.001 0.000 0.304 146 W C 1.573 178.072 176.519 -0.033 0.000 1.212 146 W CA 1.911 59.243 57.345 -0.022 0.000 1.264 146 W CB -0.194 29.257 29.460 -0.016 0.000 1.142 146 W HN 0.515 nan 8.180 nan 0.000 0.512 147 E N -0.114 120.127 120.200 0.069 0.000 2.478 147 E HA -0.185 4.166 4.350 0.001 0.000 0.198 147 E C 1.839 178.382 176.600 -0.095 0.000 1.046 147 E CA 0.702 57.072 56.400 -0.050 0.000 0.870 147 E CB -0.089 29.608 29.700 -0.005 0.000 0.818 147 E HN 0.478 nan 8.360 nan 0.000 0.527 148 Q N -1.048 118.702 119.800 -0.082 0.000 2.319 148 Q HA 0.127 4.468 4.340 0.001 0.000 0.202 148 Q C 0.842 176.772 176.000 -0.116 0.000 0.896 148 Q CA 0.389 56.144 55.803 -0.081 0.000 0.942 148 Q CB 1.165 29.874 28.738 -0.049 0.000 1.083 148 Q HN 0.337 nan 8.270 nan 0.000 0.510 149 G N 1.744 110.428 108.800 -0.193 0.000 2.157 149 G HA2 -0.251 3.710 3.960 0.001 0.000 0.239 149 G HA3 -0.251 3.710 3.960 0.001 0.000 0.239 149 G C -0.188 174.589 174.900 -0.205 0.000 0.982 149 G CA -0.350 44.611 45.100 -0.232 0.000 0.650 149 G HN 0.194 nan 8.290 nan 0.000 0.527 150 K N 1.240 121.554 120.400 -0.144 0.000 2.285 150 K HA 0.418 4.738 4.320 0.001 0.000 0.286 150 K C -0.960 175.625 176.600 -0.024 0.000 1.072 150 K CA -0.646 55.607 56.287 -0.058 0.000 0.913 150 K CB 0.908 33.413 32.500 0.009 0.000 1.067 150 K HN 0.111 nan 8.250 nan 0.000 0.479 151 D N 3.596 123.988 120.400 -0.013 0.000 2.317 151 D HA 0.219 4.860 4.640 0.001 0.000 0.252 151 D C -0.020 176.426 176.300 0.244 0.000 1.174 151 D CA -0.044 54.029 54.000 0.121 0.000 0.866 151 D CB 0.452 41.290 40.800 0.064 0.000 1.127 151 D HN 0.411 nan 8.370 nan 0.000 0.467 152 I N -1.694 119.126 120.570 0.417 0.000 2.934 152 I HA 0.589 4.760 4.170 0.001 0.000 0.306 152 I C -0.836 175.379 176.117 0.164 0.000 1.110 152 I CA -1.135 60.307 61.300 0.238 0.000 1.019 152 I CB 2.437 40.561 38.000 0.207 0.000 1.227 152 I HN -0.061 nan 8.210 nan 0.000 0.434 153 K N 3.071 123.521 120.400 0.084 0.000 2.345 153 K HA 0.696 5.017 4.320 0.001 0.000 0.255 153 K C -1.733 174.873 176.600 0.010 0.000 0.934 153 K CA -0.690 55.614 56.287 0.028 0.000 0.801 153 K CB 2.446 34.961 32.500 0.026 0.000 1.137 153 K HN 0.607 nan 8.250 nan 0.000 0.424 154 V N 5.838 125.743 119.914 -0.016 0.000 2.370 154 V HA 0.363 4.483 4.120 0.001 0.000 0.283 154 V C 0.059 176.143 176.094 -0.016 0.000 1.023 154 V CA -0.773 61.523 62.300 -0.007 0.000 0.857 154 V CB 1.294 33.112 31.823 -0.008 0.000 0.985 154 V HN 0.701 nan 8.190 nan 0.000 0.443 155 I N 5.423 125.982 120.570 -0.019 0.000 2.301 155 I HA 0.247 4.418 4.170 0.001 0.000 0.292 155 I C -0.261 175.845 176.117 -0.020 0.000 1.046 155 I CA -0.276 60.998 61.300 -0.043 0.000 1.282 155 I CB 1.379 39.345 38.000 -0.057 0.000 1.409 155 I HN 0.296 nan 8.210 nan 0.000 0.484 156 V N 5.783 125.682 119.914 -0.026 0.000 2.364 156 V HA 0.181 4.302 4.120 0.001 0.000 0.272 156 V C 0.581 176.602 176.094 -0.122 0.000 1.036 156 V CA -0.593 61.695 62.300 -0.020 0.000 0.880 156 V CB 1.395 33.247 31.823 0.048 0.000 0.991 156 V HN 0.803 nan 8.190 nan 0.000 0.460 157 T N 0.587 115.116 114.554 -0.042 0.000 2.869 157 T HA 0.225 4.575 4.350 0.001 0.000 0.295 157 T C 1.067 175.690 174.700 -0.127 0.000 0.987 157 T CA -0.261 61.805 62.100 -0.057 0.000 1.109 157 T CB 1.387 70.350 68.868 0.159 0.000 0.932 157 T HN 0.794 nan 8.240 nan 0.000 0.518 158 E N 2.621 122.649 120.200 -0.285 0.000 2.108 158 E HA -0.239 4.111 4.350 0.001 0.000 0.203 158 E C 0.003 176.620 176.600 0.028 0.000 1.022 158 E CA 1.741 58.058 56.400 -0.139 0.000 0.823 158 E CB -0.583 29.109 29.700 -0.014 0.000 0.744 158 E HN 0.946 nan 8.360 nan 0.000 0.456 159 T N 1.006 115.548 114.554 -0.021 0.000 3.803 159 T HA -0.155 4.196 4.350 0.001 0.000 0.386 159 T C -0.265 174.341 174.700 -0.156 0.000 0.761 159 T CA 0.547 62.567 62.100 -0.133 0.000 2.046 159 T CB -1.026 67.633 68.868 -0.348 0.000 1.764 159 T HN 0.244 nan 8.240 nan 0.000 0.798 160 R N 1.709 122.090 120.500 -0.198 0.000 2.774 160 R HA 0.192 4.533 4.340 0.001 0.000 0.269 160 R C -0.952 175.199 176.300 -0.248 0.000 1.068 160 R CA -1.503 54.358 56.100 -0.398 0.000 1.180 160 R CB 0.204 30.267 30.300 -0.395 0.000 1.077 160 R HN 0.267 nan 8.270 nan 0.000 0.513 161 P HA 0.059 nan 4.420 nan 0.000 0.228 161 P C 0.087 177.048 177.300 -0.564 0.000 1.166 161 P CA 0.756 63.591 63.100 -0.441 0.000 0.812 161 P CB 0.414 31.965 31.700 -0.248 0.000 0.857 162 K N -1.158 119.075 120.400 -0.278 0.000 2.525 162 K HA -0.008 4.313 4.320 0.001 0.000 0.192 162 K C -0.189 176.487 176.600 0.127 0.000 1.029 162 K CA 0.165 56.409 56.287 -0.072 0.000 1.029 162 K CB -1.025 31.476 32.500 0.001 0.000 0.814 162 K HN 0.118 nan 8.250 nan 0.000 0.503 163 W N -0.659 120.646 121.300 0.008 0.000 4.706 163 W HA -0.285 4.375 4.660 0.001 0.000 0.366 163 W C 0.305 176.838 176.519 0.023 0.000 1.382 163 W CA -0.099 57.266 57.345 0.034 0.000 0.832 163 W CB -2.645 26.838 29.460 0.039 0.000 2.504 163 W HN 0.121 nan 8.180 nan 0.000 1.403 164 Q N 0.470 120.355 119.800 0.142 0.000 2.368 164 Q HA -0.043 4.297 4.340 0.001 0.000 0.210 164 Q C 2.377 178.453 176.000 0.126 0.000 0.982 164 Q CA 1.924 57.785 55.803 0.096 0.000 0.884 164 Q CB -0.604 28.167 28.738 0.055 0.000 0.933 164 Q HN 0.569 nan 8.270 nan 0.000 0.460 165 G N 0.619 109.520 108.800 0.168 0.000 2.422 165 G HA2 -0.277 3.684 3.960 0.001 0.000 0.218 165 G HA3 -0.277 3.684 3.960 0.001 0.000 0.218 165 G C 1.147 176.234 174.900 0.311 0.000 1.146 165 G CA 0.650 45.879 45.100 0.215 0.000 0.769 165 G HN 0.291 nan 8.290 nan 0.000 0.547 166 K N -0.050 120.541 120.400 0.319 0.000 2.063 166 K HA -0.013 4.308 4.320 0.001 0.000 0.208 166 K C 2.387 179.006 176.600 0.031 0.000 1.048 166 K CA 1.054 57.415 56.287 0.124 0.000 0.928 166 K CB -0.241 32.268 32.500 0.014 0.000 0.713 166 K HN 0.352 nan 8.250 nan 0.000 0.442 167 I N 0.680 121.253 120.570 0.004 0.000 2.202 167 I HA -0.249 3.922 4.170 0.001 0.000 0.242 167 I C 2.165 178.262 176.117 -0.034 0.000 1.091 167 I CA 1.258 62.486 61.300 -0.118 0.000 1.368 167 I CB -0.537 37.264 38.000 -0.331 0.000 1.058 167 I HN 0.168 nan 8.210 nan 0.000 0.410 168 T N 0.870 115.498 114.554 0.123 0.000 2.777 168 T HA -0.118 4.232 4.350 0.001 0.000 0.266 168 T C 2.091 176.849 174.700 0.097 0.000 1.040 168 T CA 1.414 63.645 62.100 0.219 0.000 1.141 168 T CB -0.300 68.694 68.868 0.210 0.000 0.868 168 T HN 0.460 nan 8.240 nan 0.000 0.444 169 A N 1.919 124.799 122.820 0.100 0.000 1.858 169 A HA -0.145 4.176 4.320 0.001 0.000 0.216 169 A C 2.271 179.843 177.584 -0.020 0.000 1.190 169 A CA 1.656 53.735 52.037 0.070 0.000 0.617 169 A CB -0.471 18.622 19.000 0.156 0.000 0.827 169 A HN 0.446 nan 8.150 nan 0.000 0.443 170 K N -0.682 119.689 120.400 -0.047 0.000 2.009 170 K HA -0.205 4.115 4.320 0.001 0.000 0.210 170 K C 2.201 178.710 176.600 -0.151 0.000 1.049 170 K CA 1.643 57.871 56.287 -0.098 0.000 0.929 170 K CB -0.232 32.205 32.500 -0.105 0.000 0.714 170 K HN 0.684 nan 8.250 nan 0.000 0.440 171 E N 1.105 121.209 120.200 -0.159 0.000 2.070 171 E HA -0.219 4.132 4.350 0.001 0.000 0.197 171 E C 2.064 178.380 176.600 -0.473 0.000 1.004 171 E CA 1.200 57.417 56.400 -0.306 0.000 0.805 171 E CB -0.021 29.587 29.700 -0.154 0.000 0.744 171 E HN 0.211 nan 8.360 nan 0.000 0.451 172 L N 0.198 121.297 121.223 -0.208 0.000 2.046 172 L HA -0.159 4.182 4.340 0.001 0.000 0.208 172 L C 2.720 179.487 176.870 -0.172 0.000 1.077 172 L CA 0.976 55.748 54.840 -0.113 0.000 0.747 172 L CB -0.556 41.486 42.059 -0.029 0.000 0.896 172 L HN 0.226 nan 8.230 nan 0.000 0.432 173 A N 0.467 123.193 122.820 -0.156 0.000 1.908 173 A HA -0.267 4.054 4.320 0.001 0.000 0.218 173 A C 2.544 180.044 177.584 -0.139 0.000 1.181 173 A CA 2.262 54.216 52.037 -0.138 0.000 0.627 173 A CB -0.817 18.122 19.000 -0.101 0.000 0.818 173 A HN 0.548 nan 8.150 nan 0.000 0.445 174 S N -1.300 114.287 115.700 -0.188 0.000 2.399 174 S HA -0.192 4.278 4.470 0.001 0.000 0.231 174 S C 1.662 176.217 174.600 -0.076 0.000 1.022 174 S CA 1.476 59.578 58.200 -0.162 0.000 0.983 174 S CB -0.789 62.269 63.200 -0.237 0.000 0.803 174 S HN 0.550 nan 8.310 nan 0.000 0.480 175 Y N 2.254 122.503 120.300 -0.084 0.000 2.578 175 Y HA 0.360 4.911 4.550 0.001 0.000 0.297 175 Y C 2.114 177.948 175.900 -0.110 0.000 1.176 175 Y CA -0.520 57.534 58.100 -0.075 0.000 1.315 175 Y CB -0.827 37.560 38.460 -0.122 0.000 1.031 175 Y HN 0.486 nan 8.280 nan 0.000 0.524 176 G N 0.050 108.833 108.800 -0.029 0.000 2.159 176 G HA2 -0.250 3.711 3.960 0.001 0.000 0.227 176 G HA3 -0.250 3.711 3.960 0.001 0.000 0.227 176 G C 0.098 174.714 174.900 -0.473 0.000 0.986 176 G CA -0.101 44.970 45.100 -0.048 0.000 0.651 176 G HN 0.263 nan 8.290 nan 0.000 0.523 177 I N 2.894 123.047 120.570 -0.694 0.000 2.416 177 I HA 0.258 4.428 4.170 0.001 0.000 0.288 177 I C -1.532 174.342 176.117 -0.404 0.000 1.051 177 I CA -2.008 58.744 61.300 -0.914 0.000 1.375 177 I CB 0.993 38.576 38.000 -0.694 0.000 1.407 177 I HN -0.056 nan 8.210 nan 0.000 0.516 178 P HA 0.151 nan 4.420 nan 0.000 0.271 178 P C -0.728 176.517 177.300 -0.092 0.000 1.216 178 P CA -0.019 63.010 63.100 -0.117 0.000 0.771 178 P CB 1.428 33.108 31.700 -0.034 0.000 0.864 179 V N 5.050 124.930 119.914 -0.057 0.000 2.735 179 V HA 0.412 4.532 4.120 0.001 0.000 0.310 179 V C 0.359 176.450 176.094 -0.005 0.000 1.061 179 V CA -0.686 61.597 62.300 -0.028 0.000 0.913 179 V CB 2.185 34.001 31.823 -0.012 0.000 1.005 179 V HN 0.400 nan 8.190 nan 0.000 0.428 180 I N 4.224 124.789 120.570 -0.009 0.000 2.382 180 I HA 0.349 4.520 4.170 0.001 0.000 0.285 180 I C -1.060 175.074 176.117 0.028 0.000 1.007 180 I CA -0.577 60.711 61.300 -0.020 0.000 1.142 180 I CB 1.174 39.106 38.000 -0.114 0.000 1.289 180 I HN 0.626 nan 8.210 nan 0.000 0.453 181 Y N 7.265 127.544 120.300 -0.035 0.000 2.316 181 Y HA 0.585 5.136 4.550 0.001 0.000 0.331 181 Y C -0.621 175.290 175.900 0.018 0.000 1.083 181 Y CA 0.066 58.167 58.100 0.002 0.000 1.206 181 Y CB 1.027 39.493 38.460 0.012 0.000 1.195 181 Y HN 0.282 nan 8.280 nan 0.000 0.497 182 V N 6.387 126.076 119.914 -0.375 0.000 3.130 182 V HA 0.359 4.480 4.120 0.001 0.000 0.310 182 V C -0.999 174.949 176.094 -0.244 0.000 1.158 182 V CA -1.125 61.085 62.300 -0.150 0.000 1.029 182 V CB 2.280 34.089 31.823 -0.024 0.000 1.057 182 V HN 0.590 nan 8.190 nan 0.000 0.436 183 V N 1.658 121.561 119.914 -0.018 0.000 2.732 183 V HA 0.201 4.321 4.120 0.001 0.000 0.297 183 V C 1.191 177.288 176.094 0.004 0.000 1.060 183 V CA 0.187 62.494 62.300 0.011 0.000 1.038 183 V CB 1.498 33.370 31.823 0.081 0.000 1.003 183 V HN 1.013 nan 8.190 nan 0.000 0.481 184 D N 2.727 123.131 120.400 0.007 0.000 2.172 184 D HA -0.157 4.484 4.640 0.001 0.000 0.196 184 D C 2.112 178.417 176.300 0.008 0.000 0.999 184 D CA 2.023 56.036 54.000 0.022 0.000 0.856 184 D CB 0.072 40.897 40.800 0.041 0.000 0.934 184 D HN 0.636 nan 8.370 nan 0.000 0.453 185 S N 0.031 115.737 115.700 0.010 0.000 2.442 185 S HA -0.087 4.383 4.470 0.001 0.000 0.236 185 S C 1.821 176.422 174.600 0.002 0.000 1.007 185 S CA 0.814 59.014 58.200 0.000 0.000 0.965 185 S CB 0.006 63.204 63.200 -0.002 0.000 0.773 185 S HN 0.368 nan 8.310 nan 0.000 0.504 186 A N 0.593 123.434 122.820 0.036 0.000 2.259 186 A HA 0.566 4.886 4.320 0.001 0.000 0.208 186 A C 1.981 179.627 177.584 0.103 0.000 1.201 186 A CA 0.770 52.847 52.037 0.066 0.000 0.824 186 A CB -0.511 18.606 19.000 0.194 0.000 0.838 186 A HN 0.430 nan 8.150 nan 0.000 0.485 187 A N 0.733 123.582 122.820 0.048 0.000 1.883 187 A HA -0.196 4.124 4.320 0.001 0.000 0.217 187 A C 2.205 179.774 177.584 -0.024 0.000 1.186 187 A CA 1.737 53.786 52.037 0.020 0.000 0.624 187 A CB -0.437 18.541 19.000 -0.037 0.000 0.822 187 A HN 0.570 nan 8.150 nan 0.000 0.444 188 R N -1.632 118.846 120.500 -0.038 0.000 2.075 188 R HA -0.187 4.153 4.340 0.001 0.000 0.232 188 R C 2.196 178.444 176.300 -0.087 0.000 1.126 188 R CA 1.778 57.836 56.100 -0.071 0.000 0.963 188 R CB -0.510 29.788 30.300 -0.004 0.000 0.858 188 R HN 0.712 nan 8.270 nan 0.000 0.435 189 H N -0.698 118.264 119.070 -0.180 0.000 2.353 189 H HA -0.201 4.356 4.556 0.001 0.000 0.298 189 H C 0.745 175.856 175.328 -0.362 0.000 1.103 189 H CA 2.345 58.210 56.048 -0.305 0.000 1.293 189 H CB -0.116 29.363 29.762 -0.471 0.000 1.372 189 H HN 0.293 nan 8.280 nan 0.000 0.501 190 Y N -1.350 118.907 120.300 -0.071 0.000 2.468 190 Y HA 0.104 4.655 4.550 0.001 0.000 0.268 190 Y C 1.865 177.673 175.900 -0.154 0.000 1.177 190 Y CA 0.202 58.227 58.100 -0.124 0.000 1.265 190 Y CB -0.026 38.418 38.460 -0.026 0.000 1.103 190 Y HN 0.294 nan 8.280 nan 0.000 0.522 191 M N 1.258 120.772 119.600 -0.144 0.000 2.394 191 M HA -0.112 4.368 4.480 0.001 0.000 0.264 191 M C 2.056 178.192 176.300 -0.273 0.000 1.073 191 M CA 1.466 56.594 55.300 -0.287 0.000 1.111 191 M CB -0.301 31.934 32.600 -0.609 0.000 1.401 191 M HN 0.249 nan 8.290 nan 0.000 0.448 192 K N 0.111 120.398 120.400 -0.188 0.000 2.283 192 K HA -0.111 4.209 4.320 0.001 0.000 0.202 192 K C 1.329 177.943 176.600 0.024 0.000 1.048 192 K CA 1.602 57.892 56.287 0.005 0.000 0.948 192 K CB -0.679 31.843 32.500 0.037 0.000 0.742 192 K HN 0.610 nan 8.250 nan 0.000 0.458 193 M N -0.056 119.555 119.600 0.019 0.000 2.484 193 M HA 0.301 4.782 4.480 0.001 0.000 0.307 193 M C -0.845 175.475 176.300 0.034 0.000 1.149 193 M CA -0.376 54.948 55.300 0.039 0.000 0.972 193 M CB 0.963 33.598 32.600 0.059 0.000 1.400 193 M HN -0.246 nan 8.290 nan 0.000 0.508 194 T N 0.922 115.490 114.554 0.023 0.000 2.867 194 T HA 0.291 4.642 4.350 0.001 0.000 0.282 194 T C 0.214 174.941 174.700 0.046 0.000 1.000 194 T CA -0.565 61.551 62.100 0.026 0.000 1.042 194 T CB 1.806 70.679 68.868 0.007 0.000 0.973 194 T HN 0.215 nan 8.240 nan 0.000 0.465 195 D N 1.209 121.644 120.400 0.059 0.000 2.323 195 D HA 0.103 4.743 4.640 0.001 0.000 0.218 195 D C 0.295 176.666 176.300 0.119 0.000 0.973 195 D CA 0.680 54.727 54.000 0.079 0.000 0.890 195 D CB 0.606 41.445 40.800 0.065 0.000 1.011 195 D HN 0.305 nan 8.370 nan 0.000 0.499 196 K N 0.753 121.222 120.400 0.115 0.000 2.502 196 K HA 0.476 4.796 4.320 0.001 0.000 0.257 196 K C -1.048 175.613 176.600 0.102 0.000 0.938 196 K CA -0.704 55.678 56.287 0.158 0.000 0.819 196 K CB 3.346 35.954 32.500 0.180 0.000 1.333 196 K HN -0.247 nan 8.250 nan 0.000 0.434 197 V N 2.236 122.202 119.914 0.086 0.000 2.384 197 V HA 0.367 4.488 4.120 0.001 0.000 0.287 197 V C -0.655 175.463 176.094 0.040 0.000 1.020 197 V CA -0.819 61.506 62.300 0.041 0.000 0.850 197 V CB 1.770 33.596 31.823 0.005 0.000 0.987 197 V HN 0.444 nan 8.190 nan 0.000 0.436 198 V N 6.942 126.884 119.914 0.046 0.000 2.483 198 V HA 0.604 4.725 4.120 0.001 0.000 0.297 198 V C -0.142 175.972 176.094 0.034 0.000 1.027 198 V CA -0.318 62.007 62.300 0.042 0.000 0.855 198 V CB 1.622 33.481 31.823 0.060 0.000 0.995 198 V HN 0.844 nan 8.190 nan 0.000 0.424 199 M N 2.383 121.995 119.600 0.020 0.000 2.667 199 M HA 0.699 5.180 4.480 0.001 0.000 0.286 199 M C 0.553 176.854 176.300 0.002 0.000 1.270 199 M CA -0.456 54.860 55.300 0.027 0.000 0.826 199 M CB 2.531 35.157 32.600 0.043 0.000 1.743 199 M HN 0.715 nan 8.290 nan 0.000 0.460 200 G N 0.365 109.164 108.800 -0.003 0.000 2.606 200 G HA2 0.878 4.839 3.960 0.001 0.000 0.262 200 G HA3 0.878 4.839 3.960 0.001 0.000 0.262 200 G C -1.528 173.341 174.900 -0.053 0.000 1.394 200 G CA -0.519 44.563 45.100 -0.030 0.000 1.044 200 G HN 0.861 nan 8.290 nan 0.000 0.553 201 A N -1.589 121.181 122.820 -0.083 0.000 2.566 201 A HA 0.572 4.892 4.320 0.001 0.000 0.297 201 A C -0.130 177.352 177.584 -0.170 0.000 1.059 201 A CA -0.077 51.876 52.037 -0.140 0.000 0.691 201 A CB 1.631 20.525 19.000 -0.177 0.000 1.282 201 A HN 0.553 nan 8.150 nan 0.000 0.401 202 D N 0.523 120.763 120.400 -0.266 0.000 2.216 202 D HA 0.182 4.823 4.640 0.001 0.000 0.208 202 D C 0.688 176.813 176.300 -0.291 0.000 0.960 202 D CA 1.869 55.680 54.000 -0.315 0.000 0.861 202 D CB 0.269 40.677 40.800 -0.653 0.000 0.985 202 D HN 0.850 nan 8.370 nan 0.000 0.493 203 S N -0.965 114.540 115.700 -0.325 0.000 2.578 203 S HA 0.465 4.936 4.470 0.001 0.000 0.272 203 S C -1.381 173.023 174.600 -0.328 0.000 1.145 203 S CA -1.118 56.905 58.200 -0.294 0.000 0.835 203 S CB 1.209 64.226 63.200 -0.306 0.000 1.104 203 S HN -0.020 nan 8.310 nan 0.000 0.458 204 I N 2.554 122.890 120.570 -0.391 0.000 2.474 204 I HA 0.491 4.661 4.170 0.001 0.000 0.294 204 I C 0.980 176.921 176.117 -0.295 0.000 1.005 204 I CA -0.256 60.751 61.300 -0.488 0.000 1.113 204 I CB 1.635 38.982 38.000 -1.089 0.000 1.289 204 I HN 1.056 nan 8.210 nan 0.000 0.436 205 T N 1.473 115.906 114.554 -0.201 0.000 2.824 205 T HA 0.321 4.672 4.350 0.001 0.000 0.277 205 T C 1.503 176.139 174.700 -0.107 0.000 0.975 205 T CA -0.491 61.547 62.100 -0.103 0.000 0.966 205 T CB 1.452 70.275 68.868 -0.075 0.000 1.054 205 T HN 0.431 nan 8.240 nan 0.000 0.533 206 V N -0.310 119.539 119.914 -0.109 0.000 2.688 206 V HA -0.113 4.008 4.120 0.001 0.000 0.256 206 V C 1.951 178.022 176.094 -0.039 0.000 1.084 206 V CA 1.483 63.708 62.300 -0.124 0.000 1.103 206 V CB -1.192 30.529 31.823 -0.171 0.000 0.688 206 V HN 0.801 nan 8.190 nan 0.000 0.480 207 N N 0.904 119.584 118.700 -0.033 0.000 2.422 207 N HA 0.151 4.892 4.740 0.001 0.000 0.181 207 N C 1.625 177.133 175.510 -0.004 0.000 1.080 207 N CA 1.175 54.222 53.050 -0.005 0.000 0.893 207 N CB 0.879 39.354 38.487 -0.019 0.000 0.973 207 N HN 0.793 nan 8.380 nan 0.000 0.456 208 G N 0.151 108.924 108.800 -0.045 0.000 2.159 208 G HA2 -0.224 3.736 3.960 0.001 0.000 0.227 208 G HA3 -0.224 3.736 3.960 0.001 0.000 0.227 208 G C 0.224 175.052 174.900 -0.121 0.000 0.986 208 G CA 0.110 45.165 45.100 -0.074 0.000 0.651 208 G HN 0.576 nan 8.290 nan 0.000 0.523 209 A N -0.330 122.420 122.820 -0.117 0.000 2.407 209 A HA 0.661 4.982 4.320 0.001 0.000 0.248 209 A C 0.458 177.947 177.584 -0.159 0.000 1.082 209 A CA 0.429 52.392 52.037 -0.123 0.000 0.785 209 A CB 0.989 19.930 19.000 -0.098 0.000 1.020 209 A HN 1.165 nan 8.150 nan 0.000 0.489 210 V N 3.811 123.639 119.914 -0.144 0.000 2.370 210 V HA 0.285 4.406 4.120 0.001 0.000 0.283 210 V C -0.120 175.885 176.094 -0.148 0.000 1.023 210 V CA -0.104 62.097 62.300 -0.165 0.000 0.857 210 V CB 1.119 32.858 31.823 -0.141 0.000 0.985 210 V HN 0.685 nan 8.190 nan 0.000 0.443 211 I N 5.288 125.732 120.570 -0.210 0.000 2.304 211 I HA 0.441 4.612 4.170 0.001 0.000 0.291 211 I C 0.015 175.929 176.117 -0.339 0.000 1.018 211 I CA 0.146 61.291 61.300 -0.259 0.000 1.260 211 I CB 1.059 38.853 38.000 -0.342 0.000 1.390 211 I HN 0.654 nan 8.210 nan 0.000 0.475 212 N N 4.236 122.821 118.700 -0.192 0.000 2.972 212 N HA 0.317 5.057 4.740 0.001 0.000 0.262 212 N C -0.897 174.745 175.510 0.221 0.000 1.478 212 N CA -0.849 52.151 53.050 -0.083 0.000 0.841 212 N CB 1.195 39.673 38.487 -0.014 0.000 1.512 212 N HN 0.233 nan 8.380 nan 0.000 0.548 213 K N 0.946 121.531 120.400 0.308 0.000 2.550 213 K HA 0.080 4.401 4.320 0.001 0.000 0.280 213 K C -0.177 176.600 176.600 0.295 0.000 0.987 213 K CA -0.067 56.428 56.287 0.347 0.000 1.048 213 K CB -0.205 32.398 32.500 0.171 0.000 0.879 213 K HN 0.518 nan 8.250 nan 0.000 0.491 214 I N 3.983 124.681 120.570 0.214 0.000 2.919 214 I HA 0.049 4.220 4.170 0.001 0.000 0.303 214 I C 1.314 177.552 176.117 0.202 0.000 1.221 214 I CA 2.394 63.788 61.300 0.157 0.000 1.444 214 I CB -0.004 38.040 38.000 0.074 0.000 1.331 214 I HN 0.866 nan 8.210 nan 0.000 0.572 215 G N 3.486 112.335 108.800 0.082 0.000 2.254 215 G HA2 -0.314 3.647 3.960 0.001 0.000 0.225 215 G HA3 -0.314 3.647 3.960 0.001 0.000 0.225 215 G C 0.961 175.714 174.900 -0.246 0.000 1.003 215 G CA 0.379 45.439 45.100 -0.067 0.000 0.622 215 G HN 0.667 nan 8.290 nan 0.000 0.507 216 T N 1.388 115.873 114.554 -0.115 0.000 2.720 216 T HA 0.106 4.457 4.350 0.001 0.000 0.268 216 T C 2.742 177.407 174.700 -0.059 0.000 1.037 216 T CA 2.628 64.671 62.100 -0.095 0.000 1.144 216 T CB -0.451 68.452 68.868 0.057 0.000 0.864 216 T HN 1.222 nan 8.240 nan 0.000 0.444 217 A N 0.983 123.801 122.820 -0.004 0.000 1.933 217 A HA 0.061 4.381 4.320 0.001 0.000 0.218 217 A C 2.318 179.914 177.584 0.020 0.000 1.175 217 A CA 1.000 53.064 52.037 0.046 0.000 0.628 217 A CB -0.811 18.231 19.000 0.071 0.000 0.814 217 A HN 0.462 nan 8.150 nan 0.000 0.444 218 L N -0.623 120.581 121.223 -0.032 0.000 2.046 218 L HA -0.157 4.183 4.340 0.001 0.000 0.208 218 L C 2.471 179.285 176.870 -0.094 0.000 1.077 218 L CA 1.442 56.249 54.840 -0.056 0.000 0.747 218 L CB -0.307 41.714 42.059 -0.062 0.000 0.896 218 L HN 0.423 nan 8.230 nan 0.000 0.432 219 I N -0.451 120.040 120.570 -0.131 0.000 2.179 219 I HA -0.291 3.880 4.170 0.001 0.000 0.242 219 I C 2.747 178.803 176.117 -0.101 0.000 1.088 219 I CA 1.196 62.418 61.300 -0.131 0.000 1.357 219 I CB -0.402 37.490 38.000 -0.179 0.000 1.051 219 I HN 0.240 nan 8.210 nan 0.000 0.409 220 A N 0.763 123.539 122.820 -0.073 0.000 1.908 220 A HA -0.212 4.109 4.320 0.001 0.000 0.218 220 A C 2.386 179.878 177.584 -0.153 0.000 1.181 220 A CA 1.363 53.373 52.037 -0.046 0.000 0.627 220 A CB -0.880 18.151 19.000 0.051 0.000 0.818 220 A HN 0.445 nan 8.150 nan 0.000 0.445 221 L N -0.521 120.555 121.223 -0.244 0.000 1.990 221 L HA -0.185 4.156 4.340 0.001 0.000 0.213 221 L C 2.601 179.264 176.870 -0.344 0.000 1.072 221 L CA 2.675 57.173 54.840 -0.570 0.000 0.755 221 L CB -0.904 40.957 42.059 -0.329 0.000 0.889 221 L HN 0.472 nan 8.230 nan 0.000 0.432 222 T N -0.887 113.568 114.554 -0.164 0.000 2.995 222 T HA 0.007 4.358 4.350 0.001 0.000 0.269 222 T C 1.737 176.437 174.700 0.001 0.000 1.091 222 T CA 0.986 63.057 62.100 -0.048 0.000 1.128 222 T CB 0.006 68.843 68.868 -0.051 0.000 0.891 222 T HN 0.530 nan 8.240 nan 0.000 0.492 223 A N 1.278 124.058 122.820 -0.066 0.000 1.872 223 A HA 0.046 4.366 4.320 0.001 0.000 0.214 223 A C 2.192 179.786 177.584 0.016 0.000 1.187 223 A CA 1.910 53.930 52.037 -0.028 0.000 0.614 223 A CB -0.594 18.381 19.000 -0.042 0.000 0.826 223 A HN 0.449 nan 8.150 nan 0.000 0.442 224 K N 0.516 120.880 120.400 -0.060 0.000 2.063 224 K HA -0.185 4.135 4.320 0.001 0.000 0.208 224 K C 1.930 178.517 176.600 -0.021 0.000 1.048 224 K CA 2.031 58.286 56.287 -0.053 0.000 0.928 224 K CB -0.373 32.026 32.500 -0.167 0.000 0.713 224 K HN 0.589 nan 8.250 nan 0.000 0.442 225 E N -0.956 119.225 120.200 -0.031 0.000 2.209 225 E HA -0.226 4.125 4.350 0.001 0.000 0.196 225 E C 0.747 177.307 176.600 -0.066 0.000 0.993 225 E CA 1.286 57.666 56.400 -0.033 0.000 0.819 225 E CB -0.004 29.693 29.700 -0.004 0.000 0.745 225 E HN 0.536 nan 8.360 nan 0.000 0.477 226 H N -1.027 118.023 119.070 -0.034 0.000 2.705 226 H HA 0.281 4.838 4.556 0.001 0.000 0.269 226 H C -0.001 175.337 175.328 0.018 0.000 0.998 226 H CA 0.086 56.129 56.048 -0.008 0.000 1.193 226 H CB 0.774 30.532 29.762 -0.007 0.000 1.485 226 H HN -0.023 nan 8.280 nan 0.000 0.521 227 R N -0.366 120.208 120.500 0.124 0.000 3.776 227 R HA -0.112 4.228 4.340 0.001 0.000 0.312 227 R C -0.887 175.506 176.300 0.155 0.000 1.181 227 R CA 0.243 56.415 56.100 0.119 0.000 0.836 227 R CB -2.955 27.408 30.300 0.105 0.000 1.324 227 R HN 0.122 nan 8.270 nan 0.000 0.501 228 V N 1.556 121.556 119.914 0.143 0.000 2.455 228 V HA 0.089 4.209 4.120 0.001 0.000 0.273 228 V C 1.237 177.439 176.094 0.179 0.000 1.045 228 V CA -0.720 61.671 62.300 0.151 0.000 0.976 228 V CB 0.946 32.822 31.823 0.089 0.000 0.993 228 V HN 0.311 nan 8.190 nan 0.000 0.475 229 W N 5.238 126.558 121.300 0.033 0.000 2.534 229 W HA -0.009 4.652 4.660 0.001 0.000 0.340 229 W C -0.281 176.255 176.519 0.028 0.000 1.352 229 W CA 0.377 57.741 57.345 0.031 0.000 1.305 229 W CB 0.438 29.915 29.460 0.029 0.000 1.299 229 W HN 0.512 nan 8.180 nan 0.000 0.572 230 T N 8.523 122.834 114.554 -0.404 0.000 2.779 230 T HA 0.472 4.822 4.350 0.001 0.000 0.280 230 T C 0.101 174.579 174.700 -0.370 0.000 0.987 230 T CA -0.518 61.419 62.100 -0.271 0.000 0.966 230 T CB 1.051 69.817 68.868 -0.169 0.000 0.933 230 T HN 0.281 nan 8.240 nan 0.000 0.442 231 M N 4.048 123.548 119.600 -0.166 0.000 2.393 231 M HA 0.557 5.038 4.480 0.001 0.000 0.316 231 M C -1.087 175.181 176.300 -0.054 0.000 1.087 231 M CA -1.037 54.199 55.300 -0.107 0.000 0.937 231 M CB 2.200 34.816 32.600 0.027 0.000 1.668 231 M HN 0.238 nan 8.290 nan 0.000 0.438 232 I N 2.319 122.854 120.570 -0.058 0.000 2.389 232 I HA 0.481 4.652 4.170 0.001 0.000 0.288 232 I C -0.094 176.009 176.117 -0.022 0.000 0.999 232 I CA -0.624 60.648 61.300 -0.047 0.000 1.129 232 I CB 1.474 39.426 38.000 -0.079 0.000 1.288 232 I HN 0.786 nan 8.210 nan 0.000 0.444 233 A N 5.903 128.717 122.820 -0.011 0.000 2.269 233 A HA 0.844 5.165 4.320 0.001 0.000 0.302 233 A C -0.052 177.522 177.584 -0.016 0.000 1.266 233 A CA -0.271 51.769 52.037 0.005 0.000 0.894 233 A CB 0.499 19.507 19.000 0.014 0.000 1.147 233 A HN 0.895 nan 8.150 nan 0.000 0.537 234 A N 3.264 126.086 122.820 0.003 0.000 2.566 234 A HA 0.646 4.966 4.320 0.001 0.000 0.297 234 A C -0.679 176.912 177.584 0.012 0.000 1.059 234 A CA -0.736 51.291 52.037 -0.017 0.000 0.691 234 A CB 0.700 19.667 19.000 -0.055 0.000 1.282 234 A HN 0.761 nan 8.150 nan 0.000 0.401 235 E N 0.428 120.544 120.200 -0.139 0.000 2.392 235 E HA 0.327 4.678 4.350 0.001 0.000 0.259 235 E C 1.540 178.055 176.600 -0.141 0.000 1.108 235 E CA 0.561 56.764 56.400 -0.328 0.000 0.916 235 E CB 0.511 29.640 29.700 -0.952 0.000 0.989 235 E HN 0.752 nan 8.360 nan 0.000 0.432 236 T N -1.049 113.431 114.554 -0.123 0.000 2.833 236 T HA -0.251 4.100 4.350 0.001 0.000 0.269 236 T C 1.487 176.465 174.700 0.464 0.000 1.054 236 T CA 1.447 63.570 62.100 0.040 0.000 1.135 236 T CB -0.563 68.283 68.868 -0.037 0.000 0.869 236 T HN 0.601 nan 8.240 nan 0.000 0.466 237 Y N 0.846 121.433 120.300 0.478 0.000 2.584 237 Y HA 0.481 5.031 4.550 0.001 0.000 0.317 237 Y C 1.805 177.847 175.900 0.237 0.000 1.208 237 Y CA -0.775 57.554 58.100 0.382 0.000 1.299 237 Y CB -0.645 38.032 38.460 0.361 0.000 1.047 237 Y HN 0.133 nan 8.280 nan 0.000 0.506 238 K N -0.030 120.515 120.400 0.243 0.000 2.358 238 K HA 0.185 4.505 4.320 0.001 0.000 0.197 238 K C -0.658 175.995 176.600 0.088 0.000 1.025 238 K CA -0.313 56.036 56.287 0.103 0.000 1.104 238 K CB 0.185 32.658 32.500 -0.045 0.000 0.855 238 K HN 0.183 nan 8.250 nan 0.000 0.531 239 F N 0.790 120.784 119.950 0.074 0.000 2.456 239 F HA 0.105 4.633 4.527 0.001 0.000 0.358 239 F C 0.662 176.515 175.800 0.089 0.000 1.095 239 F CA -0.418 57.625 58.000 0.071 0.000 1.216 239 F CB 0.529 39.600 39.000 0.118 0.000 1.125 239 F HN 0.024 nan 8.300 nan 0.000 0.549 240 H N 4.417 123.467 119.070 -0.033 0.000 2.572 240 H HA 0.342 4.898 4.556 0.001 0.000 0.359 240 H C -2.084 173.117 175.328 -0.211 0.000 1.134 240 H CA -2.482 53.506 56.048 -0.099 0.000 1.187 240 H CB 2.098 31.801 29.762 -0.098 0.000 1.597 240 H HN 0.163 nan 8.280 nan 0.000 0.524 241 P HA -0.054 nan 4.420 nan 0.000 0.229 241 P C -0.159 176.908 177.300 -0.389 0.000 1.160 241 P CA 0.735 63.414 63.100 -0.703 0.000 0.777 241 P CB 0.499 31.808 31.700 -0.652 0.000 0.814 242 E N -0.479 119.507 120.200 -0.357 0.000 2.405 242 E HA 0.209 4.560 4.350 0.001 0.000 0.253 242 E C 0.200 176.789 176.600 -0.019 0.000 1.257 242 E CA 0.481 56.826 56.400 -0.091 0.000 0.960 242 E CB 0.090 29.835 29.700 0.075 0.000 1.077 242 E HN -0.068 nan 8.360 nan 0.000 0.512 243 T N 0.538 115.101 114.554 0.015 0.000 2.942 243 T HA 0.621 4.971 4.350 0.001 0.000 0.289 243 T C -0.366 174.344 174.700 0.017 0.000 1.044 243 T CA -0.555 61.549 62.100 0.006 0.000 1.023 243 T CB 0.865 69.738 68.868 0.007 0.000 1.123 243 T HN 0.277 nan 8.240 nan 0.000 0.512 244 M N 3.093 122.693 119.600 -0.000 0.000 2.400 244 M HA 0.282 4.763 4.480 0.001 0.000 0.192 244 M C -1.222 175.072 176.300 -0.010 0.000 0.977 244 M CA -0.444 54.856 55.300 0.000 0.000 0.965 244 M CB 0.397 32.994 32.600 -0.005 0.000 2.816 244 M HN 0.424 nan 8.290 nan 0.000 0.413 250 E N 0.913 121.065 120.200 -0.080 0.000 2.242 250 E HA 0.425 4.775 4.350 0.001 0.000 0.275 250 E C 0.621 177.201 176.600 -0.034 0.000 1.002 250 E CA -0.703 55.654 56.400 -0.071 0.000 0.841 250 E CB 1.781 31.399 29.700 -0.137 0.000 1.109 250 E HN 0.459 nan 8.360 nan 0.000 0.394 251 I N 0.564 121.142 120.570 0.012 0.000 2.151 251 I HA -0.228 3.943 4.170 0.001 0.000 0.243 251 I C 0.999 177.143 176.117 0.044 0.000 1.080 251 I CA 1.813 63.158 61.300 0.076 0.000 1.339 251 I CB -0.675 37.453 38.000 0.213 0.000 1.039 251 I HN 0.701 nan 8.210 nan 0.000 0.409 252 E N 0.186 120.361 120.200 -0.042 0.000 2.647 252 E HA 0.166 4.517 4.350 0.001 0.000 0.320 252 E C -1.236 175.260 176.600 -0.174 0.000 0.951 252 E CA -0.412 55.923 56.400 -0.108 0.000 0.809 252 E CB 1.104 30.725 29.700 -0.132 0.000 1.295 252 E HN -0.132 nan 8.360 nan 0.000 0.407 253 M N 3.535 123.045 119.600 -0.151 0.000 2.144 253 M HA 0.444 4.924 4.480 0.001 0.000 0.356 253 M C 0.099 176.316 176.300 -0.138 0.000 1.217 253 M CA -0.126 55.078 55.300 -0.159 0.000 1.087 253 M CB 0.780 33.273 32.600 -0.177 0.000 1.609 253 M HN 0.456 nan 8.290 nan 0.000 0.467 254 R N 0.597 121.016 120.500 -0.134 0.000 2.720 254 R HA 0.276 4.617 4.340 0.001 0.000 0.272 254 R C -0.638 175.616 176.300 -0.076 0.000 0.991 254 R CA -0.951 55.082 56.100 -0.112 0.000 1.010 254 R CB 0.973 31.193 30.300 -0.134 0.000 1.141 254 R HN 0.531 nan 8.270 nan 0.000 0.494 255 D N 1.950 122.311 120.400 -0.064 0.000 2.662 255 D HA -0.048 4.593 4.640 0.001 0.000 0.237 255 D C -1.569 174.705 176.300 -0.045 0.000 1.154 255 D CA -0.835 53.136 54.000 -0.048 0.000 0.861 255 D CB 0.889 41.662 40.800 -0.045 0.000 1.146 255 D HN 0.150 nan 8.370 nan 0.000 0.518 256 P HA -0.167 nan 4.420 nan 0.000 0.217 256 P C 0.965 178.224 177.300 -0.068 0.000 1.148 256 P CA 1.494 64.576 63.100 -0.030 0.000 0.828 256 P CB -0.052 31.642 31.700 -0.011 0.000 0.783 257 T N -4.190 110.322 114.554 -0.070 0.000 3.163 257 T HA -0.011 4.340 4.350 0.001 0.000 0.260 257 T C 1.515 176.179 174.700 -0.060 0.000 1.156 257 T CA 0.577 62.629 62.100 -0.081 0.000 1.072 257 T CB -0.606 68.222 68.868 -0.068 0.000 0.937 257 T HN 0.203 nan 8.240 nan 0.000 0.528 258 E N 0.239 120.405 120.200 -0.056 0.000 2.158 258 E HA 0.011 4.362 4.350 0.001 0.000 0.191 258 E C 1.851 178.412 176.600 -0.065 0.000 0.982 258 E CA 0.462 56.834 56.400 -0.047 0.000 0.823 258 E CB 0.161 29.824 29.700 -0.061 0.000 0.766 258 E HN 0.423 nan 8.360 nan 0.000 0.468 259 V N 0.756 120.622 119.914 -0.080 0.000 2.436 259 V HA -0.005 4.116 4.120 0.001 0.000 0.240 259 V C 0.811 176.849 176.094 -0.094 0.000 1.040 259 V CA 0.698 62.944 62.300 -0.091 0.000 1.052 259 V CB 0.340 32.122 31.823 -0.069 0.000 0.707 259 V HN 0.147 nan 8.190 nan 0.000 0.469 260 I N 1.623 122.099 120.570 -0.158 0.000 2.420 260 I HA 0.419 4.589 4.170 0.001 0.000 0.282 260 I C -2.790 173.196 176.117 -0.218 0.000 1.019 260 I CA -2.945 58.197 61.300 -0.262 0.000 1.130 260 I CB 0.785 38.426 38.000 -0.598 0.000 1.262 260 I HN 0.105 nan 8.210 nan 0.000 0.454 261 P HA -0.027 nan 4.420 nan 0.000 0.264 261 P C 1.143 178.360 177.300 -0.137 0.000 1.179 261 P CA 0.302 63.346 63.100 -0.094 0.000 0.763 261 P CB 1.066 32.739 31.700 -0.044 0.000 0.806 262 E N 2.337 122.475 120.200 -0.102 0.000 2.086 262 E HA -0.364 3.986 4.350 0.001 0.000 0.205 262 E C 0.937 177.480 176.600 -0.096 0.000 1.027 262 E CA 2.016 58.357 56.400 -0.099 0.000 0.830 262 E CB -0.204 29.459 29.700 -0.061 0.000 0.751 262 E HN 0.423 nan 8.360 nan 0.000 0.456 263 D N -0.045 120.315 120.400 -0.067 0.000 2.133 263 D HA -0.217 4.424 4.640 0.001 0.000 0.195 263 D C 1.835 178.102 176.300 -0.055 0.000 0.997 263 D CA 1.552 55.524 54.000 -0.046 0.000 0.840 263 D CB -0.284 40.501 40.800 -0.026 0.000 0.947 263 D HN 0.455 nan 8.370 nan 0.000 0.452 264 E N -0.322 119.820 120.200 -0.097 0.000 2.076 264 E HA -0.110 4.241 4.350 0.001 0.000 0.190 264 E C 2.079 178.505 176.600 -0.290 0.000 0.979 264 E CA 0.134 56.467 56.400 -0.112 0.000 0.807 264 E CB -0.098 29.537 29.700 -0.109 0.000 0.761 264 E HN 0.063 nan 8.360 nan 0.000 0.454 265 L N 2.198 123.157 121.223 -0.440 0.000 2.079 265 L HA -0.194 4.147 4.340 0.001 0.000 0.210 265 L C 2.270 179.018 176.870 -0.204 0.000 1.081 265 L CA 2.113 56.617 54.840 -0.560 0.000 0.752 265 L CB -0.452 41.352 42.059 -0.426 0.000 0.896 265 L HN 0.156 nan 8.230 nan 0.000 0.433 266 K N -2.824 117.518 120.400 -0.097 0.000 2.280 266 K HA -0.132 4.189 4.320 0.001 0.000 0.202 266 K C 1.683 178.316 176.600 0.055 0.000 1.047 266 K CA 1.683 57.964 56.287 -0.011 0.000 0.942 266 K CB -0.728 31.766 32.500 -0.011 0.000 0.739 266 K HN 0.178 nan 8.250 nan 0.000 0.457 267 T N 0.477 115.085 114.554 0.089 0.000 3.085 267 T HA -0.001 4.350 4.350 0.001 0.000 0.263 267 T C -0.507 174.395 174.700 0.337 0.000 1.127 267 T CA 0.241 62.454 62.100 0.187 0.000 1.103 267 T CB -0.041 68.949 68.868 0.204 0.000 0.921 267 T HN 0.254 nan 8.240 nan 0.000 0.510 268 W N 2.986 124.287 121.300 0.002 0.000 2.313 268 W HA 0.406 5.067 4.660 0.001 0.000 0.328 268 W C -2.186 174.331 176.519 -0.003 0.000 1.197 268 W CA -3.250 54.094 57.345 -0.002 0.000 1.235 268 W CB -0.251 29.207 29.460 -0.003 0.000 1.158 268 W HN -0.058 nan 8.180 nan 0.000 0.578 269 P HA 0.057 nan 4.420 nan 0.000 0.271 269 P C 0.108 177.476 177.300 0.115 0.000 1.216 269 P CA -0.051 63.103 63.100 0.091 0.000 0.776 269 P CB 0.962 32.672 31.700 0.015 0.000 0.881 270 K N 1.170 121.620 120.400 0.083 0.000 2.519 270 K HA -0.116 4.205 4.320 0.001 0.000 0.196 270 K C 1.564 178.201 176.600 0.062 0.000 1.041 270 K CA 0.986 57.319 56.287 0.077 0.000 0.954 270 K CB -0.804 31.729 32.500 0.055 0.000 0.774 270 K HN 0.440 nan 8.250 nan 0.000 0.480 271 N N 0.400 119.126 118.700 0.043 0.000 2.381 271 N HA -0.018 4.722 4.740 0.001 0.000 0.182 271 N C -0.421 175.093 175.510 0.007 0.000 1.025 271 N CA 0.229 53.288 53.050 0.014 0.000 0.888 271 N CB 0.184 38.666 38.487 -0.008 0.000 0.965 271 N HN 0.165 nan 8.380 nan 0.000 0.438 272 I N 1.332 121.930 120.570 0.047 0.000 2.321 272 I HA 0.158 4.328 4.170 0.001 0.000 0.291 272 I C -0.527 175.645 176.117 0.091 0.000 0.998 272 I CA -0.373 60.962 61.300 0.058 0.000 1.227 272 I CB 1.624 39.711 38.000 0.145 0.000 1.368 272 I HN -0.031 nan 8.210 nan 0.000 0.466 273 E N 5.566 125.765 120.200 -0.002 0.000 2.134 273 E HA 0.338 4.688 4.350 0.001 0.000 0.278 273 E C -1.030 175.571 176.600 0.001 0.000 0.959 273 E CA -0.670 55.745 56.400 0.025 0.000 0.783 273 E CB 2.354 32.054 29.700 -0.001 0.000 1.095 273 E HN 0.288 nan 8.360 nan 0.000 0.399 274 V N 4.459 124.454 119.914 0.134 0.000 2.389 274 V HA 0.100 4.221 4.120 0.001 0.000 0.264 274 V C -0.638 175.639 176.094 0.304 0.000 1.049 274 V CA -0.487 61.895 62.300 0.138 0.000 0.932 274 V CB -0.153 31.706 31.823 0.061 0.000 1.011 274 V HN 0.582 nan 8.190 nan 0.000 0.475 275 W N 3.924 125.228 121.300 0.006 0.000 2.391 275 W HA 0.441 5.102 4.660 0.001 0.000 0.311 275 W C 0.397 176.898 176.519 -0.031 0.000 1.087 275 W CA -1.302 56.035 57.345 -0.012 0.000 1.209 275 W CB 0.803 30.261 29.460 -0.004 0.000 1.273 275 W HN 0.531 nan 8.180 nan 0.000 0.482 276 N N 5.268 124.048 118.700 0.133 0.000 2.918 276 N HA 0.271 5.011 4.740 0.001 0.000 0.270 276 N C -2.727 172.756 175.510 -0.044 0.000 1.536 276 N CA -1.975 51.090 53.050 0.026 0.000 0.877 276 N CB 0.929 39.406 38.487 -0.017 0.000 1.190 276 N HN -0.037 nan 8.380 nan 0.000 0.492 277 P HA 0.098 nan 4.420 nan 0.000 0.271 277 P C 0.292 177.496 177.300 -0.160 0.000 1.216 277 P CA -0.085 62.960 63.100 -0.091 0.000 0.776 277 P CB 1.514 33.197 31.700 -0.028 0.000 0.881 278 A N 3.323 125.949 122.820 -0.324 0.000 1.897 278 A HA 0.085 4.406 4.320 0.001 0.000 0.215 278 A C 0.542 177.784 177.584 -0.571 0.000 1.181 278 A CA 1.257 52.925 52.037 -0.614 0.000 0.620 278 A CB -0.586 17.749 19.000 -1.108 0.000 0.821 278 A HN 0.530 nan 8.150 nan 0.000 0.443 279 F N -0.932 119.013 119.950 -0.009 0.000 2.640 279 F HA 0.560 5.088 4.527 0.001 0.000 0.324 279 F C -0.610 175.190 175.800 0.001 0.000 1.077 279 F CA -1.860 56.139 58.000 -0.002 0.000 0.965 279 F CB 1.171 40.161 39.000 -0.017 0.000 1.351 279 F HN 0.199 nan 8.300 nan 0.000 0.487 280 D N -1.187 119.351 120.400 0.230 0.000 2.493 280 D HA 0.613 5.253 4.640 0.001 0.000 0.239 280 D C -1.527 174.823 176.300 0.082 0.000 1.049 280 D CA -0.725 53.348 54.000 0.123 0.000 1.008 280 D CB 1.656 42.509 40.800 0.088 0.000 1.398 280 D HN 0.250 nan 8.370 nan 0.000 0.513 281 V N 0.548 120.488 119.914 0.044 0.000 2.347 281 V HA 0.417 4.538 4.120 0.001 0.000 0.280 281 V C 0.046 176.137 176.094 -0.006 0.000 1.021 281 V CA -0.606 61.694 62.300 0.001 0.000 0.847 281 V CB 1.130 32.947 31.823 -0.010 0.000 0.990 281 V HN 0.648 nan 8.190 nan 0.000 0.444 282 T N 8.357 122.897 114.554 -0.023 0.000 2.780 282 T HA 0.327 4.677 4.350 0.001 0.000 0.294 282 T C -2.462 172.184 174.700 -0.089 0.000 0.949 282 T CA -0.920 61.172 62.100 -0.014 0.000 1.074 282 T CB 1.323 70.192 68.868 0.001 0.000 0.910 282 T HN 0.407 nan 8.240 nan 0.000 0.501 283 P HA 0.154 nan 4.420 nan 0.000 0.271 283 P C -1.621 175.514 177.300 -0.275 0.000 1.216 283 P CA -1.553 61.367 63.100 -0.300 0.000 0.771 283 P CB 0.374 31.728 31.700 -0.577 0.000 0.864 284 P HA -0.202 nan 4.420 nan 0.000 0.218 284 P C 0.773 178.003 177.300 -0.117 0.000 1.146 284 P CA 1.515 64.543 63.100 -0.119 0.000 0.813 284 P CB 0.140 31.805 31.700 -0.058 0.000 0.778 285 E N -1.110 118.968 120.200 -0.203 0.000 2.265 285 E HA -0.152 4.199 4.350 0.001 0.000 0.196 285 E C 1.129 177.760 176.600 0.051 0.000 0.996 285 E CA 1.009 57.332 56.400 -0.129 0.000 0.832 285 E CB -0.833 28.737 29.700 -0.218 0.000 0.756 285 E HN 0.448 nan 8.360 nan 0.000 0.491 286 Y N -0.998 119.273 120.300 -0.048 0.000 2.485 286 Y HA 0.273 4.824 4.550 0.001 0.000 0.260 286 Y C 0.045 175.884 175.900 -0.103 0.000 1.173 286 Y CA -0.801 57.262 58.100 -0.061 0.000 1.252 286 Y CB 0.198 38.630 38.460 -0.048 0.000 1.123 286 Y HN -0.252 nan 8.280 nan 0.000 0.524 287 V N 0.835 120.749 119.914 -0.001 0.000 2.444 287 V HA 0.215 4.336 4.120 0.001 0.000 0.294 287 V C 0.423 176.392 176.094 -0.208 0.000 1.022 287 V CA -0.943 61.289 62.300 -0.115 0.000 0.850 287 V CB 2.134 33.891 31.823 -0.111 0.000 0.992 287 V HN 0.115 nan 8.190 nan 0.000 0.426 288 D N 2.340 122.502 120.400 -0.398 0.000 2.103 288 D HA -0.002 4.638 4.640 0.001 0.000 0.199 288 D C 0.541 176.583 176.300 -0.429 0.000 0.978 288 D CA 1.678 55.323 54.000 -0.591 0.000 0.829 288 D CB 0.794 40.724 40.800 -1.451 0.000 0.981 288 D HN 0.535 nan 8.370 nan 0.000 0.464 289 V N -1.860 117.833 119.914 -0.368 0.000 3.120 289 V HA 0.491 4.611 4.120 0.001 0.000 0.303 289 V C -0.960 175.066 176.094 -0.113 0.000 1.238 289 V CA -1.138 61.057 62.300 -0.176 0.000 1.008 289 V CB 2.441 34.242 31.823 -0.037 0.000 1.064 289 V HN -0.138 nan 8.190 nan 0.000 0.434 290 I N 3.742 124.276 120.570 -0.059 0.000 2.354 290 I HA 0.460 4.631 4.170 0.001 0.000 0.292 290 I C -0.618 175.509 176.117 0.017 0.000 0.989 290 I CA -0.714 60.581 61.300 -0.008 0.000 1.188 290 I CB 1.809 39.846 38.000 0.062 0.000 1.342 290 I HN 0.451 nan 8.210 nan 0.000 0.457 291 I N 5.742 126.331 120.570 0.031 0.000 2.291 291 I HA 0.211 4.381 4.170 0.001 0.000 0.292 291 I C 0.588 176.731 176.117 0.044 0.000 1.064 291 I CA 0.251 61.578 61.300 0.044 0.000 1.269 291 I CB 0.284 38.339 38.000 0.091 0.000 1.418 291 I HN 0.553 nan 8.210 nan 0.000 0.485 292 T N 5.152 119.696 114.554 -0.018 0.000 2.923 292 T HA 0.235 4.586 4.350 0.001 0.000 0.281 292 T C 1.221 175.932 174.700 0.018 0.000 0.995 292 T CA -0.419 61.662 62.100 -0.033 0.000 0.985 292 T CB 1.482 70.266 68.868 -0.140 0.000 1.114 292 T HN 0.486 nan 8.240 nan 0.000 0.548 293 E N 0.576 120.792 120.200 0.027 0.000 2.208 293 E HA -0.063 4.288 4.350 0.001 0.000 0.193 293 E C 1.836 178.564 176.600 0.213 0.000 0.988 293 E CA 0.641 57.127 56.400 0.143 0.000 0.828 293 E CB -0.136 29.597 29.700 0.054 0.000 0.763 293 E HN 0.536 nan 8.360 nan 0.000 0.478 294 R N 0.131 120.618 120.500 -0.022 0.000 2.334 294 R HA 0.386 4.727 4.340 0.001 0.000 0.220 294 R C 0.494 176.520 176.300 -0.457 0.000 0.917 294 R CA 0.408 56.454 56.100 -0.089 0.000 1.073 294 R CB 0.289 30.527 30.300 -0.102 0.000 1.056 294 R HN 0.071 nan 8.270 nan 0.000 0.506 295 G N 0.573 108.811 108.800 -0.937 0.000 2.354 295 G HA2 0.004 3.965 3.960 0.001 0.000 0.582 295 G HA3 0.004 3.965 3.960 0.001 0.000 0.582 295 G C -1.171 173.323 174.900 -0.677 0.000 1.316 295 G CA -0.877 43.359 45.100 -1.440 0.000 0.995 295 G HN 0.087 nan 8.290 nan 0.000 0.573 296 I N 1.289 121.565 120.570 -0.491 0.000 2.395 296 I HA 0.603 4.773 4.170 0.001 0.000 0.289 296 I C 0.886 176.914 176.117 -0.149 0.000 1.023 296 I CA -0.443 60.745 61.300 -0.187 0.000 1.350 296 I CB 0.955 38.926 38.000 -0.047 0.000 1.409 296 I HN 0.685 nan 8.210 nan 0.000 0.507 297 I N 4.934 125.436 120.570 -0.112 0.000 2.994 297 I HA 0.664 4.835 4.170 0.001 0.000 0.306 297 I C -2.921 173.098 176.117 -0.164 0.000 1.195 297 I CA -2.406 58.815 61.300 -0.133 0.000 1.001 297 I CB 2.600 40.519 38.000 -0.135 0.000 1.244 297 I HN 0.193 nan 8.210 nan 0.000 0.437 298 P HA 0.354 nan 4.420 nan 0.000 0.281 298 P C -2.423 174.618 177.300 -0.432 0.000 1.249 298 P CA -1.568 61.263 63.100 -0.449 0.000 0.810 298 P CB 0.778 31.966 31.700 -0.854 0.000 1.008 299 P HA -0.206 nan 4.420 nan 0.000 0.218 299 P C 1.337 178.593 177.300 -0.074 0.000 1.154 299 P CA 1.863 64.880 63.100 -0.139 0.000 0.872 299 P CB -0.744 30.900 31.700 -0.094 0.000 0.790 300 Y N -1.968 118.335 120.300 0.005 0.000 2.632 300 Y HA 0.333 4.884 4.550 0.001 0.000 0.301 300 Y C 1.771 177.693 175.900 0.036 0.000 1.172 300 Y CA 0.021 58.129 58.100 0.013 0.000 1.328 300 Y CB -1.618 36.844 38.460 0.003 0.000 1.016 300 Y HN -0.144 nan 8.280 nan 0.000 0.529 301 A N 0.497 123.280 122.820 -0.062 0.000 2.275 301 A HA 0.499 4.819 4.320 0.001 0.000 0.212 301 A C 2.233 179.861 177.584 0.074 0.000 1.201 301 A CA 0.506 52.553 52.037 0.018 0.000 0.843 301 A CB -0.836 18.088 19.000 -0.127 0.000 0.873 301 A HN 0.553 nan 8.150 nan 0.000 0.492 302 A N 0.317 123.232 122.820 0.159 0.000 1.940 302 A HA -0.151 4.169 4.320 0.001 0.000 0.219 302 A C 1.975 179.672 177.584 0.188 0.000 1.176 302 A CA 1.550 53.784 52.037 0.328 0.000 0.631 302 A CB -0.486 18.697 19.000 0.304 0.000 0.814 302 A HN 0.563 nan 8.150 nan 0.000 0.446 303 I N -0.648 119.996 120.570 0.123 0.000 2.493 303 I HA -0.196 3.975 4.170 0.001 0.000 0.254 303 I C 1.415 177.619 176.117 0.146 0.000 1.160 303 I CA 1.396 62.760 61.300 0.107 0.000 1.445 303 I CB -0.133 37.963 38.000 0.159 0.000 1.086 303 I HN 0.274 nan 8.210 nan 0.000 0.433 304 D N 0.647 121.104 120.400 0.096 0.000 2.149 304 D HA -0.118 4.523 4.640 0.001 0.000 0.201 304 D C 2.199 178.488 176.300 -0.019 0.000 0.972 304 D CA 1.007 55.039 54.000 0.054 0.000 0.835 304 D CB 0.066 40.883 40.800 0.029 0.000 0.966 304 D HN 0.263 nan 8.370 nan 0.000 0.476 305 I N 1.064 121.572 120.570 -0.103 0.000 2.226 305 I HA -0.180 3.990 4.170 0.001 0.000 0.245 305 I C 2.534 178.554 176.117 -0.161 0.000 1.100 305 I CA 0.686 61.829 61.300 -0.261 0.000 1.374 305 I CB -1.003 36.607 38.000 -0.651 0.000 1.057 305 I HN 0.050 nan 8.210 nan 0.000 0.413 306 L N 0.029 121.261 121.223 0.014 0.000 2.046 306 L HA -0.228 4.113 4.340 0.001 0.000 0.208 306 L C 2.800 179.824 176.870 0.256 0.000 1.077 306 L CA 1.408 56.356 54.840 0.180 0.000 0.747 306 L CB -0.538 41.502 42.059 -0.032 0.000 0.896 306 L HN 0.227 nan 8.230 nan 0.000 0.432 307 R N 0.098 120.737 120.500 0.232 0.000 2.055 307 R HA -0.148 4.192 4.340 0.001 0.000 0.226 307 R C 2.235 178.528 176.300 -0.012 0.000 1.135 307 R CA 1.170 57.365 56.100 0.158 0.000 0.959 307 R CB 0.005 30.395 30.300 0.150 0.000 0.854 307 R HN 0.061 nan 8.270 nan 0.000 0.431 308 E N 0.421 120.595 120.200 -0.043 0.000 2.110 308 E HA -0.151 4.199 4.350 0.001 0.000 0.193 308 E C 1.812 178.324 176.600 -0.146 0.000 0.988 308 E CA 1.292 57.647 56.400 -0.075 0.000 0.804 308 E CB 0.092 29.752 29.700 -0.068 0.000 0.745 308 E HN 0.317 nan 8.360 nan 0.000 0.458 309 E N -1.041 118.975 120.200 -0.307 0.000 2.086 309 E HA -0.017 4.334 4.350 0.001 0.000 0.190 309 E C 0.678 176.913 176.600 -0.609 0.000 0.975 309 E CA 0.657 56.727 56.400 -0.551 0.000 0.813 309 E CB 0.062 29.103 29.700 -1.099 0.000 0.768 309 E HN 0.289 nan 8.360 nan 0.000 0.457 310 F N -0.323 119.691 119.950 0.108 0.000 2.735 310 F HA 0.382 4.910 4.527 0.001 0.000 0.304 310 F C 1.253 176.938 175.800 -0.193 0.000 1.119 310 F CA -0.156 57.884 58.000 0.067 0.000 1.280 310 F CB 0.411 39.518 39.000 0.179 0.000 0.994 310 F HN -0.032 nan 8.300 nan 0.000 0.520 311 G N 0.471 109.007 108.800 -0.440 0.000 2.337 311 G HA2 -0.370 3.591 3.960 0.001 0.000 0.290 311 G HA3 -0.370 3.591 3.960 0.001 0.000 0.290 311 G C 0.251 174.909 174.900 -0.404 0.000 1.003 311 G CA 0.270 44.698 45.100 -1.121 0.000 0.825 311 G HN 0.569 nan 8.290 nan 0.000 0.509 312 W N 0.491 121.673 121.300 -0.197 0.000 2.216 312 W HA 0.568 5.228 4.660 0.001 0.000 0.326 312 W C 0.109 176.576 176.519 -0.087 0.000 1.319 312 W CA 0.202 57.494 57.345 -0.087 0.000 1.213 312 W CB 0.617 30.086 29.460 0.015 0.000 1.171 312 W HN 0.825 nan 8.180 nan 0.000 0.557 313 A N 5.339 127.426 122.820 -1.221 0.000 2.604 313 A HA 0.470 4.790 4.320 0.001 0.000 0.295 313 A C -1.841 174.986 177.584 -1.261 0.000 1.067 313 A CA -1.049 50.284 52.037 -1.173 0.000 0.683 313 A CB 1.076 19.760 19.000 -0.526 0.000 1.281 313 A HN 0.597 nan 8.150 nan 0.000 0.407 314 L N 1.611 122.246 121.223 -0.981 0.000 2.652 314 L HA 0.271 4.611 4.340 0.001 0.000 0.284 314 L C 0.337 176.903 176.870 -0.506 0.000 1.204 314 L CA 1.216 55.688 54.840 -0.613 0.000 1.105 314 L CB -1.425 40.407 42.059 -0.379 0.000 1.393 314 L HN 0.681 nan 8.230 nan 0.000 0.452 315 K N 1.364 121.472 120.400 -0.488 0.000 2.378 315 K HA 0.369 4.690 4.320 0.001 0.000 0.244 315 K C 0.024 176.395 176.600 -0.382 0.000 1.039 315 K CA -0.567 55.475 56.287 -0.408 0.000 0.863 315 K CB 1.389 33.729 32.500 -0.266 0.000 1.326 315 K HN 0.145 nan 8.250 nan 0.000 0.460 316 Y N -0.827 119.418 120.300 -0.091 0.000 2.476 316 Y HA 0.053 4.603 4.550 0.001 0.000 0.283 316 Y C 0.959 176.811 175.900 -0.080 0.000 1.109 316 Y CA 0.152 58.214 58.100 -0.064 0.000 1.246 316 Y CB 0.520 38.953 38.460 -0.045 0.000 1.068 316 Y HN 0.508 nan 8.280 nan 0.000 0.552 317 T N -2.396 112.175 114.554 0.028 0.000 2.932 317 T HA 0.536 4.887 4.350 0.001 0.000 0.289 317 T C -0.632 173.941 174.700 -0.212 0.000 1.039 317 T CA -0.991 61.061 62.100 -0.081 0.000 1.024 317 T CB 2.713 71.547 68.868 -0.058 0.000 1.090 317 T HN -0.137 nan 8.240 nan 0.000 0.496 318 E N 1.690 121.640 120.200 -0.416 0.000 2.283 318 E HA 0.388 4.738 4.350 0.001 0.000 0.267 318 E C -1.469 174.748 176.600 -0.638 0.000 1.045 318 E CA -2.478 53.484 56.400 -0.729 0.000 0.884 318 E CB 1.032 29.852 29.700 -1.467 0.000 1.106 318 E HN 0.414 nan 8.360 nan 0.000 0.408 319 P HA -0.147 nan 4.420 nan 0.000 0.218 319 P C 0.237 177.562 177.300 0.043 0.000 1.146 319 P CA 1.399 64.474 63.100 -0.042 0.000 0.813 319 P CB -0.100 31.718 31.700 0.195 0.000 0.778 320 W N -0.007 121.269 121.300 -0.040 0.000 3.223 320 W HA 0.461 5.121 4.660 0.001 0.000 0.389 320 W C -0.145 176.300 176.519 -0.123 0.000 1.118 320 W CA -0.796 56.452 57.345 -0.162 0.000 1.902 320 W CB -0.634 28.700 29.460 -0.210 0.000 1.094 320 W HN -0.177 nan 8.180 nan 0.000 0.666 321 E N 1.611 121.642 120.200 -0.280 0.000 2.202 321 E HA 0.140 4.490 4.350 0.001 0.000 0.272 321 E C -0.160 176.409 176.600 -0.052 0.000 0.951 321 E CA -0.785 55.521 56.400 -0.157 0.000 0.813 321 E CB 1.658 31.212 29.700 -0.243 0.000 1.151 321 E HN -0.017 nan 8.360 nan 0.000 0.398 322 D N 0.000 120.394 120.400 -0.010 0.000 6.856 322 D HA 0.000 4.641 4.640 0.001 0.000 0.175 322 D CA 0.000 54.013 54.000 0.022 0.000 0.868 322 D CB 0.000 40.815 40.800 0.024 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683