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 1hfb_1_B DATA FIRST_RESID 23 DATA SEQUENCE VRILGYDPLA SPALLQVQIP ATPTSLETAK RGRREAIDII TGKDDRVLVI DATA SEQUENCE VGPCSIHDLE AAQEYALRLK KLSDELKGDL SIIMRAYLEK PRTTVGWKGL DATA SEQUENCE INDPDVNNTF NINKGLQSAR QLFVNLTNIG LPIGSEMLDT ISPQYLADLV DATA SEQUENCE SFGAIGARTT ESQLHRELAS GLSFPVGFKN GTDGTLNVAV DACQAAAHSH DATA SEQUENCE HFMGVTKHGV AAITTTKGNE HCFVILRGGK KGTNYDAKSV AEAKAQLPAG DATA SEQUENCE SNGLMIDYSH GNSNKDFRNQ PKVNDVVCEQ IANGENAITG VMIESNINEG DATA SEQUENCE NXXXXXXXXX XXKYGVSITD ACIGWETTED VLRKLAAAVR QRREVNK 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.081 176.094 -0.022 0.000 1.182 23 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 23 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 24 R N 0.531 121.015 120.500 -0.027 0.000 2.427 24 R HA 0.395 4.735 4.340 0.000 0.000 0.262 24 R C -0.371 175.886 176.300 -0.072 0.000 0.943 24 R CA 0.040 56.115 56.100 -0.043 0.000 1.081 24 R CB 0.676 30.955 30.300 -0.034 0.000 1.166 24 R HN 0.274 nan 8.270 nan 0.000 0.534 25 I N 1.851 122.372 120.570 -0.082 0.000 2.388 25 I HA 0.041 4.211 4.170 0.000 0.000 0.281 25 I C 1.292 177.313 176.117 -0.159 0.000 1.046 25 I CA -0.367 60.839 61.300 -0.157 0.000 1.187 25 I CB 1.202 39.104 38.000 -0.162 0.000 1.351 25 I HN 0.109 nan 8.210 nan 0.000 0.472 26 L N 4.988 126.113 121.223 -0.163 0.000 2.261 26 L HA -0.020 4.320 4.340 0.000 0.000 0.216 26 L C 0.907 177.695 176.870 -0.137 0.000 1.114 26 L CA 1.118 55.884 54.840 -0.124 0.000 0.777 26 L CB 0.216 42.206 42.059 -0.115 0.000 0.910 26 L HN 0.853 nan 8.230 nan 0.000 0.440 27 G N -2.807 105.838 108.800 -0.259 0.000 2.369 27 G HA2 0.063 4.023 3.960 0.000 0.000 0.307 27 G HA3 0.063 4.023 3.960 0.000 0.000 0.307 27 G C -1.984 172.665 174.900 -0.418 0.000 1.327 27 G CA -0.766 44.193 45.100 -0.234 0.000 0.963 27 G HN -0.074 nan 8.290 nan 0.000 0.590 28 Y N -0.096 120.199 120.300 -0.008 0.000 2.536 28 Y HA 0.700 5.250 4.550 -0.000 0.000 0.347 28 Y C -0.234 175.667 175.900 0.001 0.000 1.000 28 Y CA -0.842 57.255 58.100 -0.006 0.000 1.051 28 Y CB 2.531 40.990 38.460 -0.002 0.000 1.259 28 Y HN 0.419 nan 8.280 nan 0.000 0.468 29 D N 2.262 122.760 120.400 0.164 0.000 2.619 29 D HA 0.297 4.937 4.640 0.000 0.000 0.241 29 D C -2.520 173.836 176.300 0.093 0.000 1.087 29 D CA -1.280 52.780 54.000 0.100 0.000 0.851 29 D CB 1.994 42.832 40.800 0.064 0.000 1.474 29 D HN 0.343 nan 8.370 nan 0.000 0.478 30 P HA 0.070 nan 4.420 nan 0.000 0.265 30 P C -0.781 176.555 177.300 0.060 0.000 1.187 30 P CA -0.336 62.799 63.100 0.058 0.000 0.766 30 P CB 0.798 32.525 31.700 0.045 0.000 0.820 31 L N 2.476 123.739 121.223 0.066 0.000 2.381 31 L HA 0.646 4.986 4.340 0.000 0.000 0.274 31 L C -0.364 176.568 176.870 0.104 0.000 0.988 31 L CA -0.889 53.998 54.840 0.079 0.000 0.824 31 L CB 1.675 43.788 42.059 0.090 0.000 1.263 31 L HN 0.574 nan 8.230 nan 0.000 0.410 32 A N 3.300 126.190 122.820 0.117 0.000 2.477 32 A HA 0.520 4.840 4.320 0.000 0.000 0.246 32 A C 0.479 178.194 177.584 0.218 0.000 1.078 32 A CA 0.319 52.438 52.037 0.136 0.000 0.770 32 A CB -0.181 18.895 19.000 0.127 0.000 1.011 32 A HN 0.986 nan 8.150 nan 0.000 0.494 33 S N 2.483 118.250 115.700 0.113 0.000 2.600 33 S HA 0.326 4.796 4.470 0.000 0.000 0.265 33 S C -1.951 172.544 174.600 -0.175 0.000 1.325 33 S CA -0.702 57.500 58.200 0.003 0.000 1.002 33 S CB 0.458 63.651 63.200 -0.011 0.000 0.921 33 S HN 0.443 nan 8.310 nan 0.000 0.554 34 P HA -0.047 nan 4.420 nan 0.000 0.215 34 P C 1.649 178.776 177.300 -0.290 0.000 1.153 34 P CA 1.930 64.526 63.100 -0.839 0.000 0.853 34 P CB -0.270 30.919 31.700 -0.851 0.000 0.788 35 A N -0.648 122.054 122.820 -0.197 0.000 1.883 35 A HA -0.211 4.109 4.320 0.000 0.000 0.217 35 A C 2.160 179.729 177.584 -0.025 0.000 1.186 35 A CA 1.656 53.645 52.037 -0.080 0.000 0.624 35 A CB -1.714 17.278 19.000 -0.015 0.000 0.822 35 A HN 0.144 nan 8.150 nan 0.000 0.444 36 L N -0.690 120.529 121.223 -0.007 0.000 2.017 36 L HA -0.090 4.250 4.340 0.000 0.000 0.208 36 L C 2.212 179.103 176.870 0.036 0.000 1.073 36 L CA 1.538 56.393 54.840 0.024 0.000 0.745 36 L CB -0.493 41.590 42.059 0.041 0.000 0.894 36 L HN 0.369 nan 8.230 nan 0.000 0.432 37 L N -0.574 120.683 121.223 0.056 0.000 2.131 37 L HA -0.228 4.112 4.340 0.000 0.000 0.210 37 L C 2.394 179.297 176.870 0.054 0.000 1.092 37 L CA 1.736 56.627 54.840 0.086 0.000 0.759 37 L CB -0.851 41.326 42.059 0.197 0.000 0.903 37 L HN 0.538 nan 8.230 nan 0.000 0.435 38 Q N -1.347 118.468 119.800 0.024 0.000 2.167 38 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 38 Q C 2.132 178.145 176.000 0.021 0.000 0.970 38 Q CA 1.305 57.119 55.803 0.018 0.000 0.855 38 Q CB 0.108 28.842 28.738 -0.007 0.000 0.911 38 Q HN 0.409 nan 8.270 nan 0.000 0.438 39 V N 0.861 120.787 119.914 0.020 0.000 2.488 39 V HA -0.211 3.909 4.120 0.000 0.000 0.246 39 V C 2.018 178.127 176.094 0.025 0.000 1.046 39 V CA 1.490 63.802 62.300 0.021 0.000 1.053 39 V CB -0.377 31.458 31.823 0.020 0.000 0.679 39 V HN 0.349 nan 8.190 nan 0.000 0.458 40 Q N -0.103 119.714 119.800 0.029 0.000 2.119 40 Q HA 0.057 4.397 4.340 0.000 0.000 0.201 40 Q C 0.593 176.611 176.000 0.031 0.000 0.972 40 Q CA 1.116 56.937 55.803 0.030 0.000 0.847 40 Q CB 0.146 28.905 28.738 0.035 0.000 0.903 40 Q HN 0.515 nan 8.270 nan 0.000 0.433 41 I N 2.319 122.910 120.570 0.035 0.000 2.750 41 I HA 0.247 4.417 4.170 0.000 0.000 0.279 41 I C -2.377 173.763 176.117 0.039 0.000 1.206 41 I CA -2.109 59.213 61.300 0.036 0.000 1.101 41 I CB 1.322 39.346 38.000 0.038 0.000 1.431 41 I HN -0.100 nan 8.210 nan 0.000 0.551 42 P HA 0.183 nan 4.420 nan 0.000 0.275 42 P C -0.385 176.939 177.300 0.039 0.000 1.228 42 P CA -0.201 62.919 63.100 0.033 0.000 0.786 42 P CB 1.512 33.228 31.700 0.027 0.000 0.927 43 A N 2.811 125.656 122.820 0.042 0.000 2.320 43 A HA 0.469 4.789 4.320 0.000 0.000 0.287 43 A C 0.900 178.506 177.584 0.037 0.000 1.181 43 A CA -0.281 51.784 52.037 0.047 0.000 0.831 43 A CB -0.431 18.602 19.000 0.055 0.000 1.102 43 A HN 0.643 nan 8.150 nan 0.000 0.513 44 T N 1.354 115.929 114.554 0.035 0.000 2.856 44 T HA 0.270 4.620 4.350 0.000 0.000 0.306 44 T C -1.264 173.452 174.700 0.026 0.000 1.062 44 T CA -0.730 61.386 62.100 0.028 0.000 1.083 44 T CB 0.576 69.459 68.868 0.025 0.000 0.984 44 T HN 0.477 nan 8.240 nan 0.000 0.542 45 P HA -0.112 nan 4.420 nan 0.000 0.216 45 P C 1.483 178.795 177.300 0.019 0.000 1.150 45 P CA 1.226 64.339 63.100 0.020 0.000 0.837 45 P CB -0.344 31.366 31.700 0.017 0.000 0.786 46 T N -0.103 114.462 114.554 0.018 0.000 2.746 46 T HA -0.091 4.259 4.350 0.000 0.000 0.267 46 T C 2.168 176.878 174.700 0.016 0.000 1.039 46 T CA 1.791 63.900 62.100 0.015 0.000 1.142 46 T CB -0.746 68.130 68.868 0.013 0.000 0.866 46 T HN 0.160 nan 8.240 nan 0.000 0.444 47 S N 1.192 116.905 115.700 0.021 0.000 2.359 47 S HA -0.021 4.449 4.470 0.000 0.000 0.224 47 S C 2.011 176.626 174.600 0.024 0.000 1.035 47 S CA 0.777 58.991 58.200 0.024 0.000 1.018 47 S CB -0.381 62.842 63.200 0.038 0.000 0.876 47 S HN 0.225 nan 8.310 nan 0.000 0.448 48 L N 1.379 122.619 121.223 0.029 0.000 2.056 48 L HA -0.031 4.309 4.340 0.000 0.000 0.207 48 L C 2.616 179.502 176.870 0.026 0.000 1.078 48 L CA 1.642 56.501 54.840 0.031 0.000 0.749 48 L CB -1.536 40.543 42.059 0.033 0.000 0.901 48 L HN 0.278 nan 8.230 nan 0.000 0.433 49 E N 0.006 120.219 120.200 0.022 0.000 2.077 49 E HA -0.161 4.189 4.350 0.000 0.000 0.193 49 E C 2.096 178.705 176.600 0.015 0.000 0.989 49 E CA 1.721 58.132 56.400 0.019 0.000 0.800 49 E CB -0.130 29.579 29.700 0.015 0.000 0.746 49 E HN 0.318 nan 8.360 nan 0.000 0.452 50 T N 0.219 114.779 114.554 0.010 0.000 2.684 50 T HA -0.150 4.200 4.350 0.000 0.000 0.267 50 T C 1.770 176.470 174.700 -0.001 0.000 1.036 50 T CA 1.698 63.800 62.100 0.002 0.000 1.148 50 T CB -0.509 68.357 68.868 -0.004 0.000 0.863 50 T HN 0.350 nan 8.240 nan 0.000 0.436 51 A N 1.360 124.181 122.820 0.000 0.000 1.902 51 A HA -0.121 4.199 4.320 0.000 0.000 0.217 51 A C 2.240 179.838 177.584 0.023 0.000 1.181 51 A CA 1.805 53.840 52.037 -0.003 0.000 0.623 51 A CB -0.478 18.524 19.000 0.004 0.000 0.818 51 A HN 0.301 nan 8.150 nan 0.000 0.443 52 K N -0.360 120.060 120.400 0.034 0.000 2.001 52 K HA -0.139 4.181 4.320 0.000 0.000 0.214 52 K C 2.270 178.891 176.600 0.036 0.000 1.050 52 K CA 1.900 58.213 56.287 0.044 0.000 0.934 52 K CB -0.360 32.162 32.500 0.037 0.000 0.718 52 K HN 0.451 nan 8.250 nan 0.000 0.443 53 R N -0.531 119.982 120.500 0.022 0.000 2.096 53 R HA -0.139 4.201 4.340 0.000 0.000 0.240 53 R C 2.240 178.547 176.300 0.012 0.000 1.139 53 R CA 1.898 58.006 56.100 0.014 0.000 0.952 53 R CB -0.779 29.525 30.300 0.007 0.000 0.854 53 R HN 0.414 nan 8.270 nan 0.000 0.436 54 G N 0.499 109.305 108.800 0.009 0.000 2.469 54 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 54 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 54 G C 1.402 176.318 174.900 0.028 0.000 1.136 54 G CA 0.820 45.925 45.100 0.008 0.000 0.759 54 G HN 0.360 nan 8.290 nan 0.000 0.562 55 R N -0.187 120.344 120.500 0.051 0.000 2.073 55 R HA 0.094 4.434 4.340 0.000 0.000 0.229 55 R C 2.797 179.120 176.300 0.040 0.000 1.120 55 R CA 0.795 56.947 56.100 0.086 0.000 0.967 55 R CB -0.273 30.109 30.300 0.136 0.000 0.862 55 R HN 0.256 nan 8.270 nan 0.000 0.436 56 R N 0.975 121.490 120.500 0.026 0.000 2.073 56 R HA -0.125 4.215 4.340 0.000 0.000 0.234 56 R C 2.154 178.440 176.300 -0.023 0.000 1.134 56 R CA 1.438 57.539 56.100 0.002 0.000 0.952 56 R CB -0.200 30.108 30.300 0.012 0.000 0.850 56 R HN 0.360 nan 8.270 nan 0.000 0.433 57 E N 0.507 120.697 120.200 -0.017 0.000 2.058 57 E HA -0.197 4.153 4.350 0.000 0.000 0.194 57 E C 2.074 178.642 176.600 -0.052 0.000 0.997 57 E CA 1.236 57.617 56.400 -0.031 0.000 0.801 57 E CB -0.128 29.557 29.700 -0.026 0.000 0.746 57 E HN 0.351 nan 8.360 nan 0.000 0.450 58 A N 1.227 124.022 122.820 -0.042 0.000 1.883 58 A HA -0.212 4.108 4.320 0.000 0.000 0.217 58 A C 2.178 179.695 177.584 -0.111 0.000 1.186 58 A CA 1.340 53.341 52.037 -0.060 0.000 0.624 58 A CB -0.693 18.322 19.000 0.026 0.000 0.822 58 A HN 0.166 nan 8.150 nan 0.000 0.444 59 I N -0.166 120.322 120.570 -0.136 0.000 2.179 59 I HA -0.247 3.923 4.170 0.000 0.000 0.242 59 I C 1.909 177.923 176.117 -0.171 0.000 1.088 59 I CA 1.555 62.694 61.300 -0.268 0.000 1.357 59 I CB -0.604 37.158 38.000 -0.396 0.000 1.051 59 I HN 0.270 nan 8.210 nan 0.000 0.409 60 D N 1.066 121.403 120.400 -0.106 0.000 2.123 60 D HA -0.152 4.488 4.640 0.000 0.000 0.196 60 D C 2.267 178.524 176.300 -0.071 0.000 0.992 60 D CA 1.438 55.397 54.000 -0.067 0.000 0.833 60 D CB -0.120 40.653 40.800 -0.045 0.000 0.954 60 D HN 0.380 nan 8.370 nan 0.000 0.455 61 I N 1.278 121.793 120.570 -0.092 0.000 2.233 61 I HA -0.188 3.982 4.170 0.000 0.000 0.243 61 I C 2.575 178.617 176.117 -0.126 0.000 1.093 61 I CA 0.719 61.957 61.300 -0.102 0.000 1.380 61 I CB -0.312 37.618 38.000 -0.118 0.000 1.067 61 I HN 0.001 nan 8.210 nan 0.000 0.413 62 I N -0.697 119.767 120.570 -0.176 0.000 2.830 62 I HA -0.142 4.028 4.170 0.000 0.000 0.263 62 I C 2.045 178.114 176.117 -0.080 0.000 1.230 62 I CA 1.537 62.717 61.300 -0.200 0.000 1.480 62 I CB -0.666 37.144 38.000 -0.318 0.000 1.095 62 I HN 0.204 nan 8.210 nan 0.000 0.455 63 T N -2.410 112.112 114.554 -0.053 0.000 3.122 63 T HA 0.448 4.798 4.350 0.000 0.000 0.250 63 T C 1.531 176.229 174.700 -0.003 0.000 1.067 63 T CA 0.237 62.337 62.100 0.001 0.000 0.966 63 T CB 0.157 69.037 68.868 0.020 0.000 1.002 63 T HN 0.690 nan 8.240 nan 0.000 0.542 64 G N 2.030 110.815 108.800 -0.024 0.000 2.162 64 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 64 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 64 G C 1.041 175.933 174.900 -0.014 0.000 0.976 64 G CA 0.499 45.589 45.100 -0.017 0.000 0.655 64 G HN 0.498 nan 8.290 nan 0.000 0.533 65 K N 0.058 120.448 120.400 -0.017 0.000 2.031 65 K HA 0.015 4.335 4.320 0.000 0.000 0.205 65 K C 0.850 177.440 176.600 -0.017 0.000 1.049 65 K CA 1.106 57.385 56.287 -0.012 0.000 0.939 65 K CB -0.007 32.486 32.500 -0.011 0.000 0.717 65 K HN 0.524 nan 8.250 nan 0.000 0.438 66 D N 1.218 121.602 120.400 -0.027 0.000 2.181 66 D HA 0.019 4.659 4.640 0.000 0.000 0.248 66 D C -0.151 176.131 176.300 -0.030 0.000 1.020 66 D CA -0.545 53.438 54.000 -0.028 0.000 0.891 66 D CB 1.291 42.071 40.800 -0.034 0.000 1.187 66 D HN 0.021 nan 8.370 nan 0.000 0.443 67 D N 1.506 121.892 120.400 -0.024 0.000 2.328 67 D HA 0.044 4.684 4.640 0.000 0.000 0.221 67 D C 0.318 176.602 176.300 -0.027 0.000 1.072 67 D CA -0.137 53.849 54.000 -0.023 0.000 0.850 67 D CB -0.010 40.782 40.800 -0.015 0.000 0.922 67 D HN 0.135 nan 8.370 nan 0.000 0.516 68 R N -0.209 120.271 120.500 -0.034 0.000 2.583 68 R HA 0.552 4.892 4.340 0.000 0.000 0.268 68 R C -0.449 175.820 176.300 -0.050 0.000 1.101 68 R CA -0.784 55.294 56.100 -0.037 0.000 1.180 68 R CB 1.337 31.614 30.300 -0.038 0.000 1.128 68 R HN -0.069 nan 8.270 nan 0.000 0.568 69 V N 2.291 122.174 119.914 -0.053 0.000 2.483 69 V HA 0.179 4.299 4.120 0.000 0.000 0.295 69 V C -0.445 175.594 176.094 -0.092 0.000 1.035 69 V CA -0.786 61.472 62.300 -0.069 0.000 0.896 69 V CB 1.625 33.417 31.823 -0.052 0.000 0.986 69 V HN 0.418 nan 8.190 nan 0.000 0.447 70 L N 6.732 127.879 121.223 -0.127 0.000 2.313 70 L HA 0.478 4.818 4.340 0.000 0.000 0.282 70 L C -0.352 176.418 176.870 -0.167 0.000 1.092 70 L CA 0.536 55.284 54.840 -0.154 0.000 0.831 70 L CB 1.108 43.040 42.059 -0.212 0.000 1.159 70 L HN 0.440 nan 8.230 nan 0.000 0.442 71 V N 7.001 126.824 119.914 -0.152 0.000 2.378 71 V HA 0.401 4.521 4.120 0.000 0.000 0.288 71 V C -0.102 175.893 176.094 -0.165 0.000 1.016 71 V CA -0.583 61.618 62.300 -0.165 0.000 0.840 71 V CB 1.420 33.167 31.823 -0.127 0.000 0.994 71 V HN 0.490 nan 8.190 nan 0.000 0.431 72 I N 6.057 126.503 120.570 -0.207 0.000 2.347 72 I HA 0.408 4.578 4.170 0.000 0.000 0.283 72 I C -0.169 175.880 176.117 -0.114 0.000 1.058 72 I CA -0.236 60.959 61.300 -0.175 0.000 1.202 72 I CB 1.179 39.009 38.000 -0.284 0.000 1.386 72 I HN 0.378 nan 8.210 nan 0.000 0.475 73 V N 5.981 125.866 119.914 -0.048 0.000 2.588 73 V HA 1.021 5.141 4.120 0.000 0.000 0.304 73 V C -0.117 176.020 176.094 0.071 0.000 1.042 73 V CA 0.137 62.433 62.300 -0.007 0.000 0.877 73 V CB 1.615 33.447 31.823 0.015 0.000 0.996 73 V HN 0.941 nan 8.190 nan 0.000 0.425 74 G N 5.617 114.409 108.800 -0.012 0.000 2.313 74 G HA2 0.411 4.371 3.960 0.000 0.000 0.296 74 G HA3 0.411 4.371 3.960 0.000 0.000 0.296 74 G C -3.564 171.162 174.900 -0.290 0.000 1.356 74 G CA -0.769 44.230 45.100 -0.168 0.000 0.833 74 G HN 0.617 nan 8.290 nan 0.000 0.552 75 P HA 0.153 nan 4.420 nan 0.000 0.268 75 P C 1.300 178.469 177.300 -0.219 0.000 1.208 75 P CA -0.116 62.804 63.100 -0.300 0.000 0.777 75 P CB 0.910 32.423 31.700 -0.312 0.000 0.875 76 C N 1.788 120.999 119.300 -0.149 0.000 2.413 76 C HA -0.034 4.426 4.460 0.000 0.000 0.277 76 C C 0.910 175.882 174.990 -0.029 0.000 1.265 76 C CA 1.716 60.672 59.018 -0.104 0.000 1.752 76 C CB -1.513 26.215 27.740 -0.021 0.000 1.998 76 C HN 0.748 nan 8.230 nan 0.000 0.489 77 S N -0.546 115.186 115.700 0.053 0.000 2.565 77 S HA 0.662 5.132 4.470 0.000 0.000 0.269 77 S C -1.311 173.380 174.600 0.152 0.000 1.153 77 S CA -0.796 57.513 58.200 0.181 0.000 0.835 77 S CB 0.985 64.390 63.200 0.342 0.000 1.122 77 S HN 0.189 nan 8.310 nan 0.000 0.462 78 I N 3.097 123.775 120.570 0.181 0.000 2.354 78 I HA 0.417 4.587 4.170 0.000 0.000 0.292 78 I C 0.390 176.642 176.117 0.225 0.000 0.989 78 I CA -0.374 60.970 61.300 0.074 0.000 1.188 78 I CB 1.030 39.073 38.000 0.073 0.000 1.342 78 I HN 1.164 nan 8.210 nan 0.000 0.457 79 H N 1.674 120.853 119.070 0.182 0.000 3.535 79 H HA 0.347 4.903 4.556 -0.000 0.000 0.260 79 H C -0.506 174.856 175.328 0.056 0.000 1.173 79 H CA -0.379 55.773 56.048 0.173 0.000 1.168 79 H CB 0.498 30.223 29.762 -0.061 0.000 1.568 79 H HN 0.368 nan 8.280 nan 0.000 0.602 80 D N 0.780 120.969 120.400 -0.352 0.000 2.542 80 D HA 0.164 4.804 4.640 0.000 0.000 0.252 80 D C 0.358 176.605 176.300 -0.088 0.000 1.222 80 D CA -0.546 53.367 54.000 -0.144 0.000 0.895 80 D CB 1.633 42.292 40.800 -0.236 0.000 1.207 80 D HN 0.119 nan 8.370 nan 0.000 0.558 81 L N 3.132 124.360 121.223 0.008 0.000 2.240 81 L HA 0.060 4.400 4.340 0.000 0.000 0.211 81 L C 2.176 179.070 176.870 0.040 0.000 1.106 81 L CA 1.177 56.034 54.840 0.027 0.000 0.793 81 L CB -0.171 41.916 42.059 0.047 0.000 0.927 81 L HN 0.513 nan 8.230 nan 0.000 0.446 82 E N -0.461 119.779 120.200 0.066 0.000 2.046 82 E HA -0.159 4.191 4.350 0.000 0.000 0.190 82 E C 2.292 178.974 176.600 0.137 0.000 0.982 82 E CA 1.097 57.557 56.400 0.100 0.000 0.800 82 E CB -0.173 29.602 29.700 0.125 0.000 0.756 82 E HN 0.471 nan 8.360 nan 0.000 0.449 83 A N 1.785 124.685 122.820 0.134 0.000 1.883 83 A HA -0.142 4.178 4.320 0.000 0.000 0.217 83 A C 2.426 179.986 177.584 -0.040 0.000 1.186 83 A CA 1.866 53.894 52.037 -0.015 0.000 0.624 83 A CB -0.646 18.122 19.000 -0.385 0.000 0.822 83 A HN 0.284 nan 8.150 nan 0.000 0.444 84 A N -1.308 121.476 122.820 -0.060 0.000 2.019 84 A HA -0.170 4.150 4.320 0.000 0.000 0.219 84 A C 2.114 179.724 177.584 0.043 0.000 1.164 84 A CA 2.098 54.113 52.037 -0.036 0.000 0.644 84 A CB -0.398 18.578 19.000 -0.040 0.000 0.805 84 A HN 0.544 nan 8.150 nan 0.000 0.449 85 Q N -0.075 119.753 119.800 0.045 0.000 2.096 85 Q HA -0.097 4.243 4.340 0.000 0.000 0.197 85 Q C 1.947 177.966 176.000 0.032 0.000 0.964 85 Q CA 1.903 57.733 55.803 0.044 0.000 0.838 85 Q CB -0.320 28.442 28.738 0.039 0.000 0.906 85 Q HN 0.744 nan 8.270 nan 0.000 0.444 86 E N -1.205 119.021 120.200 0.043 0.000 2.058 86 E HA -0.241 4.109 4.350 0.000 0.000 0.194 86 E C 1.731 178.286 176.600 -0.077 0.000 0.997 86 E CA 1.233 57.633 56.400 -0.001 0.000 0.801 86 E CB -0.284 29.456 29.700 0.066 0.000 0.746 86 E HN 0.514 nan 8.360 nan 0.000 0.450 87 Y N 0.674 120.878 120.300 -0.160 0.000 2.224 87 Y HA -0.191 4.359 4.550 0.000 0.000 0.289 87 Y C 1.999 177.783 175.900 -0.194 0.000 1.146 87 Y CA 1.605 59.568 58.100 -0.228 0.000 1.182 87 Y CB -0.476 37.905 38.460 -0.132 0.000 0.983 87 Y HN 0.125 nan 8.280 nan 0.000 0.524 88 A N 0.310 123.198 122.820 0.114 0.000 1.902 88 A HA -0.150 4.170 4.320 0.000 0.000 0.217 88 A C 2.173 179.711 177.584 -0.076 0.000 1.181 88 A CA 1.703 53.776 52.037 0.061 0.000 0.623 88 A CB -0.957 18.081 19.000 0.065 0.000 0.818 88 A HN 0.464 nan 8.150 nan 0.000 0.443 89 L N -0.458 120.699 121.223 -0.109 0.000 2.017 89 L HA -0.145 4.195 4.340 0.000 0.000 0.208 89 L C 2.680 179.419 176.870 -0.219 0.000 1.073 89 L CA 1.900 56.662 54.840 -0.130 0.000 0.745 89 L CB -1.387 40.605 42.059 -0.112 0.000 0.894 89 L HN 0.457 nan 8.230 nan 0.000 0.432 90 R N -0.576 119.673 120.500 -0.419 0.000 2.081 90 R HA -0.188 4.152 4.340 0.000 0.000 0.235 90 R C 2.120 178.156 176.300 -0.440 0.000 1.131 90 R CA 1.024 56.735 56.100 -0.649 0.000 0.960 90 R CB -0.477 28.947 30.300 -1.459 0.000 0.856 90 R HN 0.165 nan 8.270 nan 0.000 0.436 91 L N 1.428 122.399 121.223 -0.420 0.000 2.141 91 L HA -0.110 4.230 4.340 0.000 0.000 0.209 91 L C 2.082 178.964 176.870 0.020 0.000 1.094 91 L CA 1.762 56.592 54.840 -0.018 0.000 0.763 91 L CB -0.303 41.737 42.059 -0.032 0.000 0.908 91 L HN -0.105 nan 8.230 nan 0.000 0.437 92 K N 0.521 120.899 120.400 -0.037 0.000 2.103 92 K HA -0.180 4.140 4.320 0.000 0.000 0.204 92 K C 2.016 178.614 176.600 -0.004 0.000 1.052 92 K CA 1.896 58.175 56.287 -0.013 0.000 0.945 92 K CB -0.162 32.324 32.500 -0.024 0.000 0.722 92 K HN 0.588 nan 8.250 nan 0.000 0.443 93 K N 0.013 120.405 120.400 -0.013 0.000 2.001 93 K HA -0.130 4.190 4.320 0.000 0.000 0.208 93 K C 2.029 178.653 176.600 0.040 0.000 1.048 93 K CA 1.423 57.714 56.287 0.006 0.000 0.932 93 K CB -0.772 31.725 32.500 -0.005 0.000 0.715 93 K HN 0.064 nan 8.250 nan 0.000 0.437 94 L N 2.055 123.333 121.223 0.092 0.000 2.013 94 L HA -0.194 4.146 4.340 0.000 0.000 0.212 94 L C 2.572 179.471 176.870 0.047 0.000 1.073 94 L CA 2.181 57.081 54.840 0.100 0.000 0.753 94 L CB -1.003 41.164 42.059 0.180 0.000 0.890 94 L HN 0.507 nan 8.230 nan 0.000 0.432 95 S N -1.012 114.714 115.700 0.044 0.000 2.370 95 S HA -0.238 4.232 4.470 0.000 0.000 0.226 95 S C 1.768 176.373 174.600 0.009 0.000 1.033 95 S CA 1.692 59.903 58.200 0.019 0.000 1.011 95 S CB -0.501 62.709 63.200 0.017 0.000 0.852 95 S HN 0.615 nan 8.310 nan 0.000 0.457 96 D N 0.827 121.233 120.400 0.011 0.000 2.117 96 D HA -0.080 4.560 4.640 0.000 0.000 0.197 96 D C 2.015 178.318 176.300 0.004 0.000 0.987 96 D CA 1.187 55.190 54.000 0.005 0.000 0.829 96 D CB -0.339 40.464 40.800 0.004 0.000 0.961 96 D HN 0.641 nan 8.370 nan 0.000 0.460 97 E N -0.312 119.894 120.200 0.009 0.000 2.152 97 E HA -0.053 4.297 4.350 0.000 0.000 0.192 97 E C 1.353 177.953 176.600 -0.000 0.000 0.983 97 E CA 0.464 56.867 56.400 0.006 0.000 0.818 97 E CB 0.157 29.865 29.700 0.012 0.000 0.758 97 E HN 0.271 nan 8.360 nan 0.000 0.467 98 L N 0.855 122.077 121.223 -0.003 0.000 2.728 98 L HA 0.148 4.488 4.340 0.000 0.000 0.238 98 L C 1.825 178.687 176.870 -0.013 0.000 1.143 98 L CA -0.116 54.718 54.840 -0.010 0.000 0.937 98 L CB 0.124 42.172 42.059 -0.017 0.000 1.225 98 L HN 0.003 nan 8.230 nan 0.000 0.507 99 K N 0.382 120.776 120.400 -0.009 0.000 2.362 99 K HA -0.117 4.203 4.320 0.000 0.000 0.202 99 K C 1.823 178.414 176.600 -0.014 0.000 1.045 99 K CA 1.469 57.749 56.287 -0.012 0.000 0.936 99 K CB -0.518 31.977 32.500 -0.008 0.000 0.747 99 K HN 0.245 nan 8.250 nan 0.000 0.467 100 G N 1.205 109.997 108.800 -0.012 0.000 2.484 100 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 100 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 100 G C 0.819 175.709 174.900 -0.015 0.000 1.130 100 G CA 0.739 45.831 45.100 -0.012 0.000 0.784 100 G HN 0.376 nan 8.290 nan 0.000 0.543 101 D N -0.749 119.640 120.400 -0.018 0.000 2.469 101 D HA 0.174 4.814 4.640 0.000 0.000 0.240 101 D C 0.686 176.969 176.300 -0.028 0.000 1.087 101 D CA 0.084 54.071 54.000 -0.021 0.000 0.876 101 D CB 0.907 41.696 40.800 -0.018 0.000 1.160 101 D HN 0.223 nan 8.370 nan 0.000 0.497 102 L N 0.397 121.602 121.223 -0.030 0.000 2.362 102 L HA 0.443 4.783 4.340 0.000 0.000 0.271 102 L C -0.179 176.668 176.870 -0.040 0.000 1.002 102 L CA -0.726 54.090 54.840 -0.040 0.000 0.818 102 L CB 2.598 44.632 42.059 -0.041 0.000 1.298 102 L HN -0.249 nan 8.230 nan 0.000 0.420 103 S N 3.068 118.737 115.700 -0.052 0.000 2.601 103 S HA 0.595 5.065 4.470 0.000 0.000 0.312 103 S C -0.528 174.038 174.600 -0.057 0.000 1.107 103 S CA -0.477 57.694 58.200 -0.049 0.000 1.129 103 S CB 0.013 63.180 63.200 -0.056 0.000 0.982 103 S HN 0.421 nan 8.310 nan 0.000 0.469 104 I N 5.637 126.184 120.570 -0.039 0.000 2.365 104 I HA 0.455 4.625 4.170 0.000 0.000 0.291 104 I C -0.266 175.836 176.117 -0.025 0.000 1.004 104 I CA -0.463 60.816 61.300 -0.035 0.000 1.311 104 I CB 1.292 39.285 38.000 -0.012 0.000 1.401 104 I HN 0.483 nan 8.210 nan 0.000 0.491 105 I N 6.447 126.997 120.570 -0.034 0.000 2.498 105 I HA 0.350 4.520 4.170 0.000 0.000 0.290 105 I C -0.226 175.897 176.117 0.009 0.000 1.032 105 I CA -0.616 60.673 61.300 -0.019 0.000 1.073 105 I CB 2.052 40.033 38.000 -0.032 0.000 1.251 105 I HN 0.572 nan 8.210 nan 0.000 0.426 106 M N 5.821 125.439 119.600 0.030 0.000 2.211 106 M HA 0.351 4.831 4.480 0.000 0.000 0.356 106 M C -0.179 176.157 176.300 0.061 0.000 1.216 106 M CA -0.180 55.161 55.300 0.069 0.000 1.134 106 M CB 0.606 33.260 32.600 0.091 0.000 1.564 106 M HN 0.482 nan 8.290 nan 0.000 0.463 107 R N 3.588 124.127 120.500 0.066 0.000 2.296 107 R HA 0.343 4.684 4.340 0.000 0.000 0.323 107 R C -0.615 175.762 176.300 0.129 0.000 1.067 107 R CA -0.007 56.173 56.100 0.134 0.000 0.946 107 R CB 0.457 30.689 30.300 -0.113 0.000 0.991 107 R HN 0.745 nan 8.270 nan 0.000 0.448 108 A N 4.820 127.792 122.820 0.255 0.000 3.204 108 A HA 0.220 4.540 4.320 0.000 0.000 0.327 108 A C -1.169 176.650 177.584 0.391 0.000 0.998 108 A CA -0.573 51.581 52.037 0.194 0.000 0.891 108 A CB 0.269 19.247 19.000 -0.036 0.000 1.061 108 A HN 0.571 nan 8.150 nan 0.000 0.478 109 Y N 0.802 121.154 120.300 0.085 0.000 2.436 109 Y HA 0.237 4.787 4.550 0.000 0.000 0.336 109 Y C 0.984 176.926 175.900 0.070 0.000 1.049 109 Y CA -0.489 57.664 58.100 0.088 0.000 1.294 109 Y CB 0.844 39.340 38.460 0.059 0.000 1.179 109 Y HN 0.405 nan 8.280 nan 0.000 0.520 110 L N 2.202 123.497 121.223 0.120 0.000 2.556 110 L HA 0.198 4.538 4.340 0.000 0.000 0.226 110 L C 0.177 176.971 176.870 -0.128 0.000 1.089 110 L CA 0.360 55.193 54.840 -0.012 0.000 0.864 110 L CB -0.241 41.770 42.059 -0.080 0.000 1.067 110 L HN 0.549 nan 8.230 nan 0.000 0.477 111 E N 0.015 120.157 120.200 -0.097 0.000 2.256 111 E HA 0.435 4.785 4.350 0.000 0.000 0.268 111 E C -0.729 175.831 176.600 -0.067 0.000 0.877 111 E CA -0.789 55.530 56.400 -0.136 0.000 0.757 111 E CB 1.934 31.565 29.700 -0.116 0.000 1.183 111 E HN -0.214 nan 8.360 nan 0.000 0.418 112 K N 2.966 123.305 120.400 -0.102 0.000 2.413 112 K HA 0.371 4.691 4.320 0.000 0.000 0.257 112 K C -2.577 174.013 176.600 -0.017 0.000 0.946 112 K CA -2.383 53.894 56.287 -0.015 0.000 0.823 112 K CB 1.766 34.270 32.500 0.008 0.000 1.109 112 K HN 0.391 nan 8.250 nan 0.000 0.427 113 P HA 0.218 nan 4.420 nan 0.000 0.276 113 P C -0.372 176.938 177.300 0.016 0.000 1.243 113 P CA -0.453 62.642 63.100 -0.007 0.000 0.768 113 P CB 0.867 32.552 31.700 -0.025 0.000 0.856 114 R N 1.777 122.287 120.500 0.017 0.000 2.536 114 R HA 0.257 4.597 4.340 0.000 0.000 0.279 114 R C 1.737 178.053 176.300 0.027 0.000 1.001 114 R CA -0.235 55.886 56.100 0.035 0.000 1.027 114 R CB 0.460 30.785 30.300 0.041 0.000 1.096 114 R HN 0.520 nan 8.270 nan 0.000 0.502 115 T N -2.769 111.806 114.554 0.035 0.000 2.904 115 T HA -0.111 4.240 4.350 0.000 0.000 0.267 115 T C 1.337 176.051 174.700 0.023 0.000 1.059 115 T CA 1.740 63.857 62.100 0.028 0.000 1.137 115 T CB 0.059 68.948 68.868 0.035 0.000 0.879 115 T HN 0.702 nan 8.240 nan 0.000 0.467 116 T N -0.361 114.211 114.554 0.029 0.000 3.444 116 T HA 0.478 4.828 4.350 0.000 0.000 0.171 116 T C 0.168 174.887 174.700 0.031 0.000 0.918 116 T CA 0.290 62.406 62.100 0.025 0.000 0.974 116 T CB 0.291 69.174 68.868 0.026 0.000 1.239 116 T HN 0.702 nan 8.240 nan 0.000 0.300 117 V N -0.763 119.177 119.914 0.043 0.000 3.078 117 V HA 0.972 5.092 4.120 0.000 0.000 0.311 117 V C -0.068 176.076 176.094 0.082 0.000 1.138 117 V CA -0.100 62.235 62.300 0.058 0.000 1.007 117 V CB 1.007 32.863 31.823 0.055 0.000 1.045 117 V HN 1.639 nan 8.190 nan 0.000 0.432 118 G N 0.257 109.125 108.800 0.113 0.000 2.356 118 G HA2 0.279 4.239 3.960 0.000 0.000 0.300 118 G HA3 0.279 4.239 3.960 0.000 0.000 0.300 118 G C -1.815 173.217 174.900 0.220 0.000 1.331 118 G CA -0.414 44.780 45.100 0.157 0.000 0.905 118 G HN 1.734 nan 8.290 nan 0.000 0.587 119 W N 1.678 123.005 121.300 0.045 0.000 2.443 119 W HA 0.429 5.089 4.660 0.000 0.000 0.335 119 W C 1.208 177.761 176.519 0.058 0.000 1.382 119 W CA 0.355 57.725 57.345 0.041 0.000 1.305 119 W CB 0.578 30.041 29.460 0.004 0.000 1.283 119 W HN 0.479 nan 8.180 nan 0.000 0.567 120 K N 4.909 125.121 120.400 -0.314 0.000 2.374 120 K HA 0.388 4.708 4.320 0.000 0.000 0.196 120 K C 0.735 176.927 176.600 -0.680 0.000 1.023 120 K CA 0.526 56.606 56.287 -0.345 0.000 1.103 120 K CB 0.211 32.611 32.500 -0.167 0.000 0.848 120 K HN 0.686 nan 8.250 nan 0.000 0.528 121 G N 0.584 108.427 108.800 -1.595 0.000 2.343 121 G HA2 -0.172 3.788 3.960 0.000 0.000 0.465 121 G HA3 -0.172 3.788 3.960 0.000 0.000 0.465 121 G C -0.263 173.969 174.900 -1.113 0.000 1.282 121 G CA -0.731 43.429 45.100 -1.566 0.000 0.996 121 G HN -0.003 nan 8.290 nan 0.000 0.521 122 L N 0.402 121.383 121.223 -0.403 0.000 2.093 122 L HA 0.244 4.584 4.340 0.000 0.000 0.208 122 L C 2.731 179.571 176.870 -0.052 0.000 1.085 122 L CA 2.222 57.073 54.840 0.019 0.000 0.755 122 L CB -0.608 41.501 42.059 0.083 0.000 0.904 122 L HN 0.628 nan 8.230 nan 0.000 0.435 123 I N -0.501 119.982 120.570 -0.145 0.000 2.163 123 I HA -0.296 3.874 4.170 0.000 0.000 0.240 123 I C 2.394 178.452 176.117 -0.099 0.000 1.081 123 I CA 1.603 62.819 61.300 -0.140 0.000 1.353 123 I CB -0.608 37.280 38.000 -0.186 0.000 1.054 123 I HN 0.424 nan 8.210 nan 0.000 0.407 124 N N 0.343 118.972 118.700 -0.119 0.000 2.120 124 N HA -0.195 4.545 4.740 0.000 0.000 0.188 124 N C 0.216 175.775 175.510 0.081 0.000 1.024 124 N CA 1.597 54.637 53.050 -0.017 0.000 0.852 124 N CB 0.162 38.618 38.487 -0.051 0.000 1.003 124 N HN 0.250 nan 8.380 nan 0.000 0.424 125 D N -0.977 119.433 120.400 0.016 0.000 2.978 125 D HA 0.208 4.848 4.640 0.000 0.000 0.268 125 D C -1.922 174.515 176.300 0.228 0.000 1.252 125 D CA -1.329 52.705 54.000 0.057 0.000 0.771 125 D CB 0.991 41.775 40.800 -0.027 0.000 1.361 125 D HN 0.054 nan 8.370 nan 0.000 0.558 126 P HA -0.153 nan 4.420 nan 0.000 0.217 126 P C 0.442 177.823 177.300 0.135 0.000 1.148 126 P CA 1.086 64.283 63.100 0.161 0.000 0.834 126 P CB 0.464 32.209 31.700 0.073 0.000 0.783 127 D N -0.300 120.137 120.400 0.061 0.000 2.340 127 D HA 0.005 4.645 4.640 0.000 0.000 0.220 127 D C 1.121 177.390 176.300 -0.051 0.000 1.039 127 D CA 0.522 54.522 54.000 -0.001 0.000 0.866 127 D CB -0.130 40.653 40.800 -0.029 0.000 0.913 127 D HN 0.095 nan 8.370 nan 0.000 0.523 128 V N 0.506 120.422 119.914 0.002 0.000 4.614 128 V HA -0.334 3.786 4.120 0.000 0.000 0.246 128 V C -0.084 175.886 176.094 -0.206 0.000 0.564 128 V CA 1.505 63.708 62.300 -0.163 0.000 0.790 128 V CB -2.903 28.590 31.823 -0.551 0.000 0.747 128 V HN 0.383 nan 8.190 nan 0.000 1.119 129 N N -0.848 117.750 118.700 -0.169 0.000 2.377 129 N HA 0.230 4.970 4.740 0.000 0.000 0.259 129 N C 0.273 175.664 175.510 -0.198 0.000 1.332 129 N CA -0.047 52.908 53.050 -0.158 0.000 0.877 129 N CB -0.070 38.349 38.487 -0.113 0.000 1.299 129 N HN 0.635 nan 8.380 nan 0.000 0.501 130 N N -0.318 118.159 118.700 -0.372 0.000 2.776 130 N HA -0.161 4.579 4.740 0.000 0.000 0.249 130 N C 0.167 175.380 175.510 -0.495 0.000 1.111 130 N CA 1.461 54.146 53.050 -0.610 0.000 0.711 130 N CB -1.594 36.824 38.487 -0.114 0.000 1.065 130 N HN 0.736 nan 8.380 nan 0.000 0.556 131 T N -4.352 109.937 114.554 -0.442 0.000 3.037 131 T HA 0.185 4.535 4.350 0.000 0.000 0.252 131 T C 0.751 175.466 174.700 0.025 0.000 1.073 131 T CA 0.243 62.279 62.100 -0.107 0.000 1.091 131 T CB -0.176 68.657 68.868 -0.058 0.000 0.935 131 T HN 0.198 nan 8.240 nan 0.000 0.488 132 F N 1.655 121.630 119.950 0.042 0.000 3.027 132 F HA -0.135 4.393 4.527 0.000 0.000 0.276 132 F C 0.368 176.173 175.800 0.008 0.000 0.967 132 F CA -0.237 57.777 58.000 0.024 0.000 0.929 132 F CB -2.660 36.345 39.000 0.008 0.000 0.873 132 F HN 0.275 nan 8.300 nan 0.000 0.787 133 N N 1.884 120.639 118.700 0.091 0.000 2.739 133 N HA 0.212 4.952 4.740 0.000 0.000 0.266 133 N C 1.221 176.755 175.510 0.040 0.000 1.168 133 N CA 0.135 53.223 53.050 0.063 0.000 1.055 133 N CB -0.023 38.484 38.487 0.034 0.000 1.393 133 N HN 0.534 nan 8.380 nan 0.000 0.514 134 I N 1.205 121.800 120.570 0.042 0.000 2.286 134 I HA -0.267 3.904 4.170 0.000 0.000 0.248 134 I C 1.859 177.939 176.117 -0.063 0.000 1.115 134 I CA 0.594 61.885 61.300 -0.016 0.000 1.392 134 I CB -0.040 37.948 38.000 -0.020 0.000 1.065 134 I HN 0.432 nan 8.210 nan 0.000 0.418 135 N N 0.934 119.615 118.700 -0.032 0.000 2.120 135 N HA -0.215 4.525 4.740 0.000 0.000 0.188 135 N C 1.847 177.337 175.510 -0.034 0.000 1.024 135 N CA 1.232 54.261 53.050 -0.035 0.000 0.852 135 N CB -0.171 38.319 38.487 0.004 0.000 1.003 135 N HN 0.388 nan 8.380 nan 0.000 0.424 136 K N 0.639 121.030 120.400 -0.015 0.000 2.155 136 K HA -0.031 4.289 4.320 0.000 0.000 0.203 136 K C 1.956 178.543 176.600 -0.023 0.000 1.052 136 K CA 0.996 57.278 56.287 -0.008 0.000 0.948 136 K CB -0.167 32.338 32.500 0.008 0.000 0.728 136 K HN 0.086 nan 8.250 nan 0.000 0.448 137 G N 1.429 110.207 108.800 -0.036 0.000 2.418 137 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 137 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 137 G C 1.450 176.285 174.900 -0.108 0.000 1.158 137 G CA 0.591 45.659 45.100 -0.053 0.000 0.771 137 G HN 0.202 nan 8.290 nan 0.000 0.545 138 L N -0.128 121.001 121.223 -0.156 0.000 2.141 138 L HA -0.059 4.281 4.340 0.000 0.000 0.209 138 L C 3.111 179.905 176.870 -0.127 0.000 1.094 138 L CA 0.922 55.631 54.840 -0.219 0.000 0.763 138 L CB -0.345 41.494 42.059 -0.367 0.000 0.908 138 L HN 0.272 nan 8.230 nan 0.000 0.437 139 Q N -0.744 119.015 119.800 -0.068 0.000 2.083 139 Q HA -0.127 4.213 4.340 0.000 0.000 0.198 139 Q C 2.451 178.433 176.000 -0.030 0.000 0.969 139 Q CA 1.556 57.343 55.803 -0.026 0.000 0.838 139 Q CB -0.103 28.633 28.738 -0.003 0.000 0.900 139 Q HN 0.377 nan 8.270 nan 0.000 0.436 140 S N 0.960 116.641 115.700 -0.031 0.000 2.368 140 S HA -0.165 4.305 4.470 0.000 0.000 0.225 140 S C 2.073 176.649 174.600 -0.040 0.000 1.030 140 S CA 1.022 59.214 58.200 -0.013 0.000 0.999 140 S CB -0.303 62.902 63.200 0.008 0.000 0.844 140 S HN 0.495 nan 8.310 nan 0.000 0.459 141 A N 1.865 124.616 122.820 -0.115 0.000 1.851 141 A HA -0.154 4.166 4.320 0.000 0.000 0.216 141 A C 2.083 179.472 177.584 -0.325 0.000 1.195 141 A CA 1.842 53.725 52.037 -0.256 0.000 0.622 141 A CB -0.656 18.119 19.000 -0.374 0.000 0.831 141 A HN 0.445 nan 8.150 nan 0.000 0.444 142 R N -1.106 119.252 120.500 -0.237 0.000 2.081 142 R HA -0.207 4.133 4.340 0.000 0.000 0.235 142 R C 2.396 178.707 176.300 0.017 0.000 1.131 142 R CA 1.859 57.885 56.100 -0.124 0.000 0.960 142 R CB -0.255 30.022 30.300 -0.039 0.000 0.856 142 R HN 0.537 nan 8.270 nan 0.000 0.436 143 Q N 0.600 120.410 119.800 0.015 0.000 2.124 143 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 143 Q C 1.901 177.956 176.000 0.092 0.000 0.977 143 Q CA 1.571 57.404 55.803 0.051 0.000 0.850 143 Q CB -0.350 28.410 28.738 0.035 0.000 0.901 143 Q HN 0.385 nan 8.270 nan 0.000 0.429 144 L N -0.622 120.665 121.223 0.106 0.000 1.994 144 L HA -0.112 4.228 4.340 0.000 0.000 0.208 144 L C 1.852 178.902 176.870 0.300 0.000 1.071 144 L CA 1.828 56.776 54.840 0.181 0.000 0.745 144 L CB -0.875 41.305 42.059 0.202 0.000 0.892 144 L HN 0.204 nan 8.230 nan 0.000 0.431 145 F N -0.719 119.240 119.950 0.015 0.000 2.202 145 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 145 F C 2.459 178.267 175.800 0.013 0.000 1.082 145 F CA 1.265 59.271 58.000 0.011 0.000 1.313 145 F CB -1.262 37.741 39.000 0.005 0.000 1.024 145 F HN -0.033 nan 8.300 nan 0.000 0.495 146 V N -0.120 119.921 119.914 0.211 0.000 2.323 146 V HA -0.262 3.858 4.120 0.000 0.000 0.244 146 V C 2.007 178.151 176.094 0.083 0.000 1.041 146 V CA 1.846 64.217 62.300 0.118 0.000 1.025 146 V CB -0.794 31.084 31.823 0.091 0.000 0.656 146 V HN 0.325 nan 8.190 nan 0.000 0.451 147 N N 0.137 118.889 118.700 0.086 0.000 2.037 147 N HA -0.230 4.510 4.740 0.000 0.000 0.196 147 N C 1.671 177.210 175.510 0.047 0.000 1.034 147 N CA 1.388 54.475 53.050 0.062 0.000 0.861 147 N CB -0.194 38.333 38.487 0.066 0.000 1.039 147 N HN 0.225 nan 8.380 nan 0.000 0.427 148 L N 0.762 122.016 121.223 0.051 0.000 1.988 148 L HA -0.124 4.216 4.340 0.000 0.000 0.207 148 L C 2.867 179.738 176.870 0.002 0.000 1.071 148 L CA 1.815 56.668 54.840 0.020 0.000 0.744 148 L CB -1.801 40.255 42.059 -0.004 0.000 0.893 148 L HN 0.358 nan 8.230 nan 0.000 0.433 149 T N -3.277 111.273 114.554 -0.007 0.000 2.881 149 T HA -0.209 4.141 4.350 0.000 0.000 0.270 149 T C 1.687 176.391 174.700 0.006 0.000 1.068 149 T CA 1.396 63.488 62.100 -0.013 0.000 1.131 149 T CB -0.738 68.121 68.868 -0.014 0.000 0.871 149 T HN 0.391 nan 8.240 nan 0.000 0.479 150 N N 1.508 120.219 118.700 0.018 0.000 2.453 150 N HA -0.032 4.708 4.740 0.000 0.000 0.183 150 N C 1.692 177.208 175.510 0.011 0.000 1.041 150 N CA 1.132 54.193 53.050 0.018 0.000 0.900 150 N CB -0.168 38.334 38.487 0.025 0.000 0.961 150 N HN 0.772 nan 8.380 nan 0.000 0.443 151 I N -3.764 116.810 120.570 0.008 0.000 3.810 151 I HA 0.388 4.558 4.170 0.000 0.000 0.322 151 I C 0.924 177.041 176.117 -0.001 0.000 1.288 151 I CA 0.170 61.471 61.300 0.002 0.000 1.143 151 I CB 0.114 38.113 38.000 -0.000 0.000 1.012 151 I HN -0.030 nan 8.210 nan 0.000 0.423 152 G N 2.005 110.805 108.800 -0.000 0.000 2.136 152 G HA2 -0.263 3.697 3.960 0.000 0.000 0.242 152 G HA3 -0.263 3.697 3.960 0.000 0.000 0.242 152 G C -0.352 174.545 174.900 -0.006 0.000 0.989 152 G CA 0.215 45.313 45.100 -0.002 0.000 0.682 152 G HN 0.413 nan 8.290 nan 0.000 0.522 153 L N 1.498 122.716 121.223 -0.008 0.000 2.276 153 L HA 0.708 5.048 4.340 0.000 0.000 0.286 153 L C -2.121 174.733 176.870 -0.028 0.000 1.024 153 L CA -2.511 52.324 54.840 -0.010 0.000 0.826 153 L CB 1.261 43.321 42.059 0.001 0.000 1.211 153 L HN -0.125 nan 8.230 nan 0.000 0.422 154 P HA 0.290 nan 4.420 nan 0.000 0.269 154 P C -0.891 176.363 177.300 -0.076 0.000 1.215 154 P CA 0.030 63.099 63.100 -0.053 0.000 0.780 154 P CB 0.634 32.315 31.700 -0.032 0.000 0.898 155 I N -1.825 118.659 120.570 -0.143 0.000 3.042 155 I HA 0.943 5.113 4.170 0.000 0.000 0.310 155 I C -0.358 175.658 176.117 -0.170 0.000 1.117 155 I CA -1.130 60.056 61.300 -0.191 0.000 1.003 155 I CB 2.506 40.260 38.000 -0.410 0.000 1.228 155 I HN 0.366 nan 8.210 nan 0.000 0.443 156 G N 0.704 109.464 108.800 -0.067 0.000 2.660 156 G HA2 0.644 4.604 3.960 0.000 0.000 0.294 156 G HA3 0.644 4.604 3.960 0.000 0.000 0.294 156 G C -1.820 173.089 174.900 0.016 0.000 1.369 156 G CA -0.553 44.588 45.100 0.070 0.000 0.912 156 G HN 0.790 nan 8.290 nan 0.000 0.479 157 S N -0.882 114.684 115.700 -0.225 0.000 2.625 157 S HA 0.529 4.999 4.470 0.000 0.000 0.271 157 S C -1.294 172.803 174.600 -0.838 0.000 1.161 157 S CA -0.643 57.205 58.200 -0.587 0.000 0.820 157 S CB 1.913 65.037 63.200 -0.127 0.000 1.137 157 S HN 0.723 nan 8.310 nan 0.000 0.470 158 E N 2.146 121.657 120.200 -1.148 0.000 2.259 158 E HA 0.207 4.557 4.350 0.000 0.000 0.281 158 E C -0.443 175.970 176.600 -0.313 0.000 1.037 158 E CA -0.472 55.566 56.400 -0.604 0.000 0.854 158 E CB 0.457 29.932 29.700 -0.375 0.000 1.051 158 E HN 0.508 nan 8.360 nan 0.000 0.409 159 M N 6.670 126.138 119.600 -0.221 0.000 2.974 159 M HA 0.043 4.523 4.480 0.000 0.000 0.301 159 M C 0.484 176.781 176.300 -0.005 0.000 1.409 159 M CA 0.018 55.258 55.300 -0.101 0.000 1.515 159 M CB -0.145 32.403 32.600 -0.087 0.000 1.163 159 M HN 0.613 nan 8.290 nan 0.000 0.520 160 L N 1.125 122.342 121.223 -0.010 0.000 2.168 160 L HA 0.251 4.591 4.340 0.000 0.000 0.203 160 L C 0.693 177.651 176.870 0.146 0.000 1.078 160 L CA 1.580 56.476 54.840 0.093 0.000 0.780 160 L CB -0.070 41.986 42.059 -0.005 0.000 0.939 160 L HN 0.407 nan 8.230 nan 0.000 0.451 161 D N -0.695 119.710 120.400 0.009 0.000 2.256 161 D HA 0.073 4.713 4.640 0.000 0.000 0.250 161 D C 0.782 177.032 176.300 -0.084 0.000 1.093 161 D CA 0.644 54.626 54.000 -0.031 0.000 0.882 161 D CB 1.837 42.611 40.800 -0.044 0.000 1.185 161 D HN 0.354 nan 8.370 nan 0.000 0.437 162 T N 0.866 115.342 114.554 -0.130 0.000 3.100 162 T HA 0.103 4.453 4.350 0.000 0.000 0.253 162 T C 1.882 176.555 174.700 -0.044 0.000 1.118 162 T CA 0.262 62.268 62.100 -0.156 0.000 1.058 162 T CB 0.101 68.841 68.868 -0.212 0.000 0.953 162 T HN 0.422 nan 8.240 nan 0.000 0.515 163 I N 1.588 122.157 120.570 -0.002 0.000 2.947 163 I HA -0.001 4.169 4.170 0.000 0.000 0.263 163 I C 2.779 178.985 176.117 0.149 0.000 1.130 163 I CA 0.734 62.076 61.300 0.071 0.000 1.448 163 I CB -0.159 37.891 38.000 0.082 0.000 1.222 163 I HN 0.297 nan 8.210 nan 0.000 0.453 164 S N 1.694 117.445 115.700 0.084 0.000 2.420 164 S HA -0.097 4.373 4.470 0.000 0.000 0.237 164 S C -0.562 174.136 174.600 0.163 0.000 1.023 164 S CA 0.976 59.231 58.200 0.093 0.000 0.991 164 S CB -1.904 61.252 63.200 -0.074 0.000 0.792 164 S HN 0.222 nan 8.310 nan 0.000 0.488 165 P HA -0.080 nan 4.420 nan 0.000 0.218 165 P C 1.645 179.014 177.300 0.115 0.000 1.148 165 P CA 1.111 64.275 63.100 0.107 0.000 0.822 165 P CB -0.150 31.596 31.700 0.078 0.000 0.784 166 Q N -1.789 118.067 119.800 0.094 0.000 2.234 166 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 166 Q C 1.632 177.575 176.000 -0.095 0.000 0.980 166 Q CA 1.596 57.379 55.803 -0.034 0.000 0.869 166 Q CB -0.708 27.948 28.738 -0.135 0.000 0.912 166 Q HN 0.479 nan 8.270 nan 0.000 0.436 167 Y N -1.138 119.145 120.300 -0.029 0.000 2.517 167 Y HA 0.077 4.626 4.550 -0.000 0.000 0.281 167 Y C 1.844 177.717 175.900 -0.044 0.000 1.125 167 Y CA 0.484 58.559 58.100 -0.043 0.000 1.283 167 Y CB 0.428 38.846 38.460 -0.070 0.000 1.042 167 Y HN -0.023 nan 8.280 nan 0.000 0.547 168 L N -2.500 118.800 121.223 0.128 0.000 2.948 168 L HA 0.342 4.682 4.340 0.000 0.000 0.259 168 L C 2.281 179.268 176.870 0.195 0.000 1.136 168 L CA 0.498 55.402 54.840 0.107 0.000 0.959 168 L CB -0.349 41.677 42.059 -0.054 0.000 1.370 168 L HN -0.029 nan 8.230 nan 0.000 0.552 169 A N 1.721 124.652 122.820 0.186 0.000 1.985 169 A HA -0.313 4.007 4.320 0.000 0.000 0.223 169 A C 1.887 179.604 177.584 0.221 0.000 1.189 169 A CA 2.463 54.657 52.037 0.261 0.000 0.658 169 A CB -0.709 18.449 19.000 0.264 0.000 0.820 169 A HN 0.657 nan 8.150 nan 0.000 0.464 170 D N -0.297 120.195 120.400 0.155 0.000 2.351 170 D HA -0.088 4.552 4.640 0.000 0.000 0.216 170 D C 1.371 177.732 176.300 0.101 0.000 0.968 170 D CA 0.990 55.062 54.000 0.121 0.000 0.899 170 D CB -0.354 40.497 40.800 0.085 0.000 0.907 170 D HN 0.548 nan 8.370 nan 0.000 0.514 171 L N 0.237 121.531 121.223 0.118 0.000 2.693 171 L HA 0.194 4.534 4.340 0.000 0.000 0.235 171 L C 0.231 177.066 176.870 -0.059 0.000 1.127 171 L CA -0.216 54.671 54.840 0.078 0.000 0.914 171 L CB 1.059 43.237 42.059 0.198 0.000 1.193 171 L HN -0.200 nan 8.230 nan 0.000 0.502 172 V N -0.539 119.302 119.914 -0.122 0.000 2.439 172 V HA 0.189 4.309 4.120 0.000 0.000 0.282 172 V C 0.928 176.719 176.094 -0.504 0.000 1.039 172 V CA 0.110 62.164 62.300 -0.410 0.000 0.913 172 V CB 1.665 33.107 31.823 -0.634 0.000 0.983 172 V HN 0.111 nan 8.190 nan 0.000 0.460 173 S N 3.179 118.653 115.700 -0.376 0.000 2.497 173 S HA 0.310 4.780 4.470 0.000 0.000 0.218 173 S C -0.125 174.428 174.600 -0.078 0.000 1.023 173 S CA 0.131 58.232 58.200 -0.164 0.000 0.913 173 S CB 0.202 63.380 63.200 -0.038 0.000 0.800 173 S HN 0.655 nan 8.310 nan 0.000 0.505 174 F N 0.830 120.553 119.950 -0.378 0.000 2.574 174 F HA 0.659 5.186 4.527 -0.000 0.000 0.313 174 F C -0.533 175.139 175.800 -0.213 0.000 1.130 174 F CA -0.653 57.264 58.000 -0.138 0.000 0.936 174 F CB 1.110 40.116 39.000 0.011 0.000 1.219 174 F HN -0.036 nan 8.300 nan 0.000 0.445 175 G N 3.463 111.657 108.800 -1.010 0.000 2.470 175 G HA2 0.696 4.656 3.960 0.000 0.000 0.320 175 G HA3 0.696 4.656 3.960 0.000 0.000 0.320 175 G C -1.767 172.356 174.900 -1.293 0.000 1.245 175 G CA -0.677 43.953 45.100 -0.783 0.000 0.935 175 G HN 0.977 nan 8.290 nan 0.000 0.476 176 A N 2.655 124.936 122.820 -0.899 0.000 2.318 176 A HA 0.735 5.055 4.320 0.000 0.000 0.324 176 A C -0.434 176.934 177.584 -0.359 0.000 1.170 176 A CA -0.616 51.117 52.037 -0.506 0.000 0.810 176 A CB 0.912 19.908 19.000 -0.007 0.000 1.198 176 A HN 0.554 nan 8.150 nan 0.000 0.484 177 I N 2.879 123.218 120.570 -0.385 0.000 2.339 177 I HA 0.299 4.469 4.170 0.000 0.000 0.290 177 I C 1.150 177.174 176.117 -0.156 0.000 0.994 177 I CA -0.081 61.033 61.300 -0.310 0.000 1.191 177 I CB 0.624 38.310 38.000 -0.522 0.000 1.343 177 I HN 0.782 nan 8.210 nan 0.000 0.458 178 G N 4.021 112.741 108.800 -0.135 0.000 2.614 178 G HA2 0.270 4.230 3.960 0.000 0.000 0.239 178 G HA3 0.270 4.230 3.960 0.000 0.000 0.239 178 G C 1.026 175.884 174.900 -0.070 0.000 1.240 178 G CA 0.208 45.251 45.100 -0.094 0.000 0.842 178 G HN 0.799 nan 8.290 nan 0.000 0.584 179 A N 1.304 124.094 122.820 -0.051 0.000 1.948 179 A HA -0.130 4.190 4.320 0.000 0.000 0.220 179 A C 2.346 179.908 177.584 -0.036 0.000 1.177 179 A CA 1.523 53.546 52.037 -0.022 0.000 0.636 179 A CB -0.228 18.762 19.000 -0.017 0.000 0.815 179 A HN 0.677 nan 8.150 nan 0.000 0.449 180 R N -0.785 119.677 120.500 -0.063 0.000 2.313 180 R HA 0.023 4.363 4.340 0.000 0.000 0.199 180 R C 0.956 177.186 176.300 -0.117 0.000 0.958 180 R CA 1.222 57.280 56.100 -0.070 0.000 1.047 180 R CB -0.045 30.218 30.300 -0.060 0.000 0.955 180 R HN 0.697 nan 8.270 nan 0.000 0.481 181 T N -5.743 108.708 114.554 -0.172 0.000 3.087 181 T HA 0.098 4.448 4.350 0.000 0.000 0.283 181 T C 1.446 176.057 174.700 -0.148 0.000 0.956 181 T CA -0.246 61.674 62.100 -0.300 0.000 0.894 181 T CB 0.583 68.970 68.868 -0.802 0.000 1.160 181 T HN -0.178 nan 8.240 nan 0.000 0.532 182 T N 2.587 117.129 114.554 -0.019 0.000 2.803 182 T HA -0.062 4.288 4.350 0.000 0.000 0.269 182 T C 1.633 176.350 174.700 0.028 0.000 1.052 182 T CA 1.437 63.617 62.100 0.134 0.000 1.136 182 T CB -0.221 68.732 68.868 0.142 0.000 0.864 182 T HN 0.518 nan 8.240 nan 0.000 0.467 183 E N 0.768 120.957 120.200 -0.019 0.000 2.358 183 E HA 0.059 4.409 4.350 0.000 0.000 0.195 183 E C 0.844 177.427 176.600 -0.027 0.000 1.010 183 E CA -0.175 56.203 56.400 -0.037 0.000 0.856 183 E CB 0.166 29.846 29.700 -0.034 0.000 0.795 183 E HN 0.213 nan 8.360 nan 0.000 0.504 184 S N 0.806 116.501 115.700 -0.008 0.000 2.510 184 S HA -0.044 4.426 4.470 0.000 0.000 0.279 184 S C 0.911 175.523 174.600 0.020 0.000 1.284 184 S CA -0.190 58.026 58.200 0.026 0.000 1.059 184 S CB 1.296 64.557 63.200 0.102 0.000 0.901 184 S HN 0.221 nan 8.310 nan 0.000 0.491 185 Q N 4.204 123.986 119.800 -0.030 0.000 2.170 185 Q HA -0.066 4.274 4.340 0.000 0.000 0.203 185 Q C 1.594 177.495 176.000 -0.166 0.000 0.976 185 Q CA 1.481 57.227 55.803 -0.094 0.000 0.858 185 Q CB -0.155 28.534 28.738 -0.082 0.000 0.907 185 Q HN 0.923 nan 8.270 nan 0.000 0.433 186 L N -0.595 120.551 121.223 -0.128 0.000 2.083 186 L HA -0.194 4.146 4.340 0.000 0.000 0.209 186 L C 2.028 178.697 176.870 -0.335 0.000 1.083 186 L CA 1.408 56.092 54.840 -0.261 0.000 0.752 186 L CB -0.548 41.395 42.059 -0.194 0.000 0.899 186 L HN 0.353 nan 8.230 nan 0.000 0.433 187 H N -0.534 118.437 119.070 -0.164 0.000 2.462 187 H HA -0.007 4.549 4.556 -0.000 0.000 0.292 187 H C 2.366 177.651 175.328 -0.072 0.000 1.049 187 H CA 0.857 56.835 56.048 -0.116 0.000 1.334 187 H CB 0.098 29.834 29.762 -0.044 0.000 1.404 187 H HN 0.153 nan 8.280 nan 0.000 0.544 188 R N 0.372 120.883 120.500 0.018 0.000 2.090 188 R HA -0.069 4.272 4.340 0.000 0.000 0.228 188 R C 1.837 178.003 176.300 -0.224 0.000 1.110 188 R CA 1.271 57.373 56.100 0.004 0.000 0.973 188 R CB 0.056 30.294 30.300 -0.104 0.000 0.869 188 R HN 0.500 nan 8.270 nan 0.000 0.440 189 E N 0.767 120.669 120.200 -0.496 0.000 2.072 189 E HA -0.192 4.158 4.350 0.000 0.000 0.191 189 E C 1.941 178.245 176.600 -0.493 0.000 0.985 189 E CA 0.859 56.821 56.400 -0.730 0.000 0.801 189 E CB -0.141 28.854 29.700 -1.176 0.000 0.750 189 E HN 0.092 nan 8.360 nan 0.000 0.452 190 L N 1.465 122.393 121.223 -0.491 0.000 1.990 190 L HA -0.223 4.117 4.340 0.000 0.000 0.213 190 L C 2.295 179.081 176.870 -0.139 0.000 1.072 190 L CA 2.283 56.951 54.840 -0.287 0.000 0.755 190 L CB -0.714 41.161 42.059 -0.307 0.000 0.889 190 L HN 0.069 nan 8.230 nan 0.000 0.432 191 A N -0.686 122.067 122.820 -0.111 0.000 1.908 191 A HA -0.261 4.059 4.320 0.000 0.000 0.218 191 A C 2.468 180.038 177.584 -0.024 0.000 1.181 191 A CA 2.336 54.327 52.037 -0.077 0.000 0.627 191 A CB -1.351 17.674 19.000 0.041 0.000 0.818 191 A HN 0.732 nan 8.150 nan 0.000 0.445 192 S N -0.907 114.827 115.700 0.056 0.000 2.465 192 S HA 0.051 4.521 4.470 0.000 0.000 0.241 192 S C 1.555 176.195 174.600 0.067 0.000 1.000 192 S CA 1.361 59.636 58.200 0.127 0.000 0.964 192 S CB -0.589 62.809 63.200 0.330 0.000 0.763 192 S HN 0.785 nan 8.310 nan 0.000 0.512 193 G N 0.214 109.037 108.800 0.038 0.000 3.159 193 G HA2 0.435 4.395 3.960 0.000 0.000 0.232 193 G HA3 0.435 4.395 3.960 0.000 0.000 0.232 193 G C 0.156 174.988 174.900 -0.115 0.000 1.116 193 G CA -0.525 44.577 45.100 0.004 0.000 0.767 193 G HN 0.444 nan 8.290 nan 0.000 0.547 194 L N 1.497 122.577 121.223 -0.238 0.000 2.349 194 L HA 0.219 4.559 4.340 0.000 0.000 0.275 194 L C 0.712 177.249 176.870 -0.554 0.000 1.115 194 L CA -0.408 54.111 54.840 -0.535 0.000 0.820 194 L CB 1.697 43.230 42.059 -0.877 0.000 1.135 194 L HN -0.058 nan 8.230 nan 0.000 0.445 195 S N 3.738 119.129 115.700 -0.516 0.000 2.871 195 S HA 0.276 4.746 4.470 0.000 0.000 0.254 195 S C -0.494 174.087 174.600 -0.032 0.000 1.088 195 S CA -0.219 57.868 58.200 -0.188 0.000 1.166 195 S CB -0.976 62.220 63.200 -0.006 0.000 0.826 195 S HN 0.459 nan 8.310 nan 0.000 0.471 196 F N -2.729 117.269 119.950 0.079 0.000 2.773 196 F HA 0.598 5.125 4.527 0.000 0.000 0.314 196 F C -3.550 172.333 175.800 0.139 0.000 1.160 196 F CA -3.191 54.873 58.000 0.107 0.000 0.920 196 F CB -0.106 38.934 39.000 0.066 0.000 1.323 196 F HN -0.308 nan 8.300 nan 0.000 0.457 197 P HA 0.267 nan 4.420 nan 0.000 0.265 197 P C -0.983 176.561 177.300 0.405 0.000 1.193 197 P CA -0.087 63.305 63.100 0.486 0.000 0.765 197 P CB 0.979 33.006 31.700 0.546 0.000 0.823 198 V N 3.461 123.493 119.914 0.196 0.000 2.487 198 V HA 0.621 4.741 4.120 0.000 0.000 0.298 198 V C 0.610 176.413 176.094 -0.486 0.000 1.028 198 V CA -0.445 61.736 62.300 -0.198 0.000 0.860 198 V CB 1.901 33.542 31.823 -0.304 0.000 0.991 198 V HN 0.691 nan 8.190 nan 0.000 0.427 199 G N 3.446 111.845 108.800 -0.668 0.000 2.370 199 G HA2 0.629 4.589 3.960 0.000 0.000 0.317 199 G HA3 0.629 4.589 3.960 0.000 0.000 0.317 199 G C -1.118 173.480 174.900 -0.505 0.000 1.162 199 G CA -0.294 44.257 45.100 -0.915 0.000 0.922 199 G HN 0.420 nan 8.290 nan 0.000 0.454 200 F N 2.745 122.533 119.950 -0.270 0.000 2.391 200 F HA 0.351 4.878 4.527 0.001 0.000 0.359 200 F C 0.943 176.708 175.800 -0.058 0.000 1.122 200 F CA -0.741 57.186 58.000 -0.121 0.000 1.120 200 F CB 1.608 40.558 39.000 -0.083 0.000 1.142 200 F HN 0.042 nan 8.300 nan 0.000 0.483 201 K N 3.922 124.394 120.400 0.120 0.000 2.295 201 K HA 0.079 4.399 4.320 0.000 0.000 0.270 201 K C 0.316 176.978 176.600 0.103 0.000 1.011 201 K CA -0.293 56.051 56.287 0.096 0.000 0.953 201 K CB 0.497 33.022 32.500 0.042 0.000 0.956 201 K HN 0.752 nan 8.250 nan 0.000 0.477 202 N N -0.146 118.610 118.700 0.092 0.000 2.326 202 N HA 0.023 4.763 4.740 0.000 0.000 0.239 202 N C 0.462 176.002 175.510 0.049 0.000 1.301 202 N CA -0.391 52.702 53.050 0.071 0.000 0.909 202 N CB 0.298 38.829 38.487 0.073 0.000 1.156 202 N HN 0.434 nan 8.380 nan 0.000 0.462 203 G N -1.027 107.793 108.800 0.033 0.000 2.630 203 G HA2 0.037 3.997 3.960 0.000 0.000 0.236 203 G HA3 0.037 3.997 3.960 0.000 0.000 0.236 203 G C 1.283 176.199 174.900 0.025 0.000 1.248 203 G CA 0.129 45.241 45.100 0.020 0.000 0.844 203 G HN 0.751 nan 8.290 nan 0.000 0.588 204 T N -1.818 112.746 114.554 0.017 0.000 3.007 204 T HA -0.129 4.221 4.350 0.000 0.000 0.270 204 T C 1.421 176.137 174.700 0.027 0.000 1.107 204 T CA 1.411 63.525 62.100 0.024 0.000 1.118 204 T CB -0.059 68.819 68.868 0.016 0.000 0.889 204 T HN 0.578 nan 8.240 nan 0.000 0.506 205 D N 1.023 121.435 120.400 0.021 0.000 2.336 205 D HA 0.187 4.827 4.640 0.000 0.000 0.229 205 D C 1.620 177.935 176.300 0.024 0.000 1.061 205 D CA 0.438 54.450 54.000 0.020 0.000 0.875 205 D CB -0.854 39.954 40.800 0.013 0.000 0.904 205 D HN 0.557 nan 8.370 nan 0.000 0.525 206 G N 0.357 109.177 108.800 0.033 0.000 2.184 206 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 206 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 206 G C 0.478 175.399 174.900 0.034 0.000 0.975 206 G CA 0.788 45.911 45.100 0.039 0.000 0.642 206 G HN 0.810 nan 8.290 nan 0.000 0.536 207 T N -2.355 112.216 114.554 0.027 0.000 2.934 207 T HA 0.697 5.047 4.350 0.000 0.000 0.283 207 T C 1.176 175.892 174.700 0.027 0.000 1.005 207 T CA -0.161 61.953 62.100 0.023 0.000 1.041 207 T CB 2.150 71.026 68.868 0.014 0.000 1.042 207 T HN 0.507 nan 8.240 nan 0.000 0.505 208 L N 1.507 122.746 121.223 0.027 0.000 2.354 208 L HA 0.224 4.564 4.340 0.000 0.000 0.212 208 L C 1.991 178.869 176.870 0.013 0.000 1.091 208 L CA 1.033 55.892 54.840 0.031 0.000 0.828 208 L CB -0.915 41.168 42.059 0.040 0.000 0.973 208 L HN 0.726 nan 8.230 nan 0.000 0.461 209 N N 0.116 118.818 118.700 0.004 0.000 2.106 209 N HA -0.284 4.457 4.740 0.000 0.000 0.200 209 N C 1.878 177.368 175.510 -0.034 0.000 1.014 209 N CA 2.519 55.562 53.050 -0.011 0.000 0.891 209 N CB -1.120 37.361 38.487 -0.011 0.000 1.069 209 N HN 0.430 nan 8.380 nan 0.000 0.490 210 V N -2.334 117.558 119.914 -0.036 0.000 2.490 210 V HA -0.033 4.087 4.120 0.000 0.000 0.250 210 V C 2.048 178.072 176.094 -0.116 0.000 1.061 210 V CA 1.821 64.081 62.300 -0.067 0.000 1.064 210 V CB -1.207 30.589 31.823 -0.046 0.000 0.670 210 V HN 0.350 nan 8.190 nan 0.000 0.461 211 A N 0.137 122.914 122.820 -0.071 0.000 1.968 211 A HA 0.034 4.354 4.320 0.000 0.000 0.217 211 A C 2.321 179.824 177.584 -0.136 0.000 1.169 211 A CA 1.742 53.728 52.037 -0.085 0.000 0.638 211 A CB -0.600 18.427 19.000 0.045 0.000 0.812 211 A HN 0.440 nan 8.150 nan 0.000 0.446 212 V N 0.691 120.563 119.914 -0.071 0.000 2.379 212 V HA -0.192 3.928 4.120 0.000 0.000 0.245 212 V C 2.064 178.098 176.094 -0.100 0.000 1.044 212 V CA 2.118 64.387 62.300 -0.051 0.000 1.036 212 V CB -0.730 31.086 31.823 -0.011 0.000 0.664 212 V HN 0.491 nan 8.190 nan 0.000 0.453 213 D N 0.750 121.080 120.400 -0.117 0.000 2.144 213 D HA -0.133 4.507 4.640 0.000 0.000 0.199 213 D C 2.235 178.405 176.300 -0.216 0.000 0.984 213 D CA 1.624 55.547 54.000 -0.127 0.000 0.834 213 D CB -0.346 40.389 40.800 -0.109 0.000 0.955 213 D HN 0.437 nan 8.370 nan 0.000 0.465 214 A N 0.683 123.274 122.820 -0.382 0.000 1.883 214 A HA -0.210 4.110 4.320 0.000 0.000 0.217 214 A C 2.560 179.714 177.584 -0.717 0.000 1.186 214 A CA 1.450 53.044 52.037 -0.737 0.000 0.624 214 A CB -1.042 17.121 19.000 -1.395 0.000 0.822 214 A HN 0.357 nan 8.150 nan 0.000 0.444 215 C N -0.636 118.356 119.300 -0.512 0.000 2.411 215 C HA -0.104 4.356 4.460 0.000 0.000 0.279 215 C C 2.926 177.912 174.990 -0.007 0.000 1.288 215 C CA 1.174 60.113 59.018 -0.132 0.000 1.764 215 C CB -1.085 26.669 27.740 0.023 0.000 1.974 215 C HN 0.614 nan 8.230 nan 0.000 0.498 216 Q N 0.953 120.734 119.800 -0.031 0.000 2.049 216 Q HA -0.028 4.312 4.340 0.000 0.000 0.198 216 Q C 2.561 178.629 176.000 0.112 0.000 0.971 216 Q CA 1.881 57.721 55.803 0.061 0.000 0.833 216 Q CB -1.089 27.662 28.738 0.021 0.000 0.896 216 Q HN 0.682 nan 8.270 nan 0.000 0.434 217 A N 1.574 124.393 122.820 -0.002 0.000 1.883 217 A HA -0.118 4.202 4.320 0.000 0.000 0.217 217 A C 2.370 180.113 177.584 0.265 0.000 1.186 217 A CA 2.278 54.347 52.037 0.054 0.000 0.624 217 A CB -0.893 18.091 19.000 -0.027 0.000 0.822 217 A HN 0.375 nan 8.150 nan 0.000 0.444 218 A N -0.363 122.555 122.820 0.163 0.000 2.024 218 A HA 0.161 4.481 4.320 0.000 0.000 0.220 218 A C 2.361 180.087 177.584 0.236 0.000 1.164 218 A CA 1.916 54.093 52.037 0.233 0.000 0.643 218 A CB -0.834 18.346 19.000 0.299 0.000 0.806 218 A HN 1.131 nan 8.150 nan 0.000 0.451 219 A N -1.033 121.921 122.820 0.224 0.000 2.121 219 A HA 0.081 4.401 4.320 0.000 0.000 0.218 219 A C 0.954 178.581 177.584 0.071 0.000 1.154 219 A CA 0.789 52.908 52.037 0.138 0.000 0.679 219 A CB -0.460 18.605 19.000 0.109 0.000 0.795 219 A HN 0.624 nan 8.150 nan 0.000 0.458 220 H N -0.963 118.118 119.070 0.019 0.000 2.495 220 H HA 0.492 5.048 4.556 0.000 0.000 0.350 220 H C 0.506 175.734 175.328 -0.168 0.000 1.202 220 H CA -0.062 55.926 56.048 -0.100 0.000 1.322 220 H CB 0.825 30.471 29.762 -0.193 0.000 1.544 220 H HN 0.152 nan 8.280 nan 0.000 0.565 221 S N 0.965 116.601 115.700 -0.106 0.000 2.565 221 S HA 0.198 4.669 4.470 0.000 0.000 0.274 221 S C -0.789 173.617 174.600 -0.322 0.000 1.309 221 S CA -0.451 57.666 58.200 -0.138 0.000 1.043 221 S CB 0.060 63.189 63.200 -0.118 0.000 0.939 221 S HN 0.564 nan 8.310 nan 0.000 0.504 222 H N 2.006 121.071 119.070 -0.008 0.000 2.865 222 H HA 0.410 4.966 4.556 -0.000 0.000 0.372 222 H C -0.912 174.325 175.328 -0.152 0.000 1.173 222 H CA -0.612 55.490 56.048 0.089 0.000 1.147 222 H CB 1.596 31.545 29.762 0.311 0.000 1.805 222 H HN 0.697 nan 8.280 nan 0.000 0.553 223 H N 2.246 121.485 119.070 0.283 0.000 2.589 223 H HA 0.296 4.852 4.556 0.000 0.000 0.335 223 H C -0.811 174.618 175.328 0.167 0.000 1.019 223 H CA -0.380 55.696 56.048 0.047 0.000 1.213 223 H CB 1.299 31.079 29.762 0.030 0.000 1.472 223 H HN 0.478 nan 8.280 nan 0.000 0.508 224 F N -0.399 119.620 119.950 0.114 0.000 2.741 224 F HA 0.445 4.972 4.527 -0.000 0.000 0.311 224 F C -1.277 174.543 175.800 0.033 0.000 1.149 224 F CA -1.329 56.708 58.000 0.062 0.000 0.930 224 F CB 1.015 40.030 39.000 0.025 0.000 1.312 224 F HN 0.173 nan 8.300 nan 0.000 0.450 225 M N 1.983 121.711 119.600 0.213 0.000 2.200 225 M HA 0.610 5.090 4.480 0.000 0.000 0.355 225 M C 0.259 176.681 176.300 0.203 0.000 1.283 225 M CA 0.254 55.623 55.300 0.115 0.000 1.124 225 M CB 0.899 33.551 32.600 0.087 0.000 1.625 225 M HN 0.956 nan 8.290 nan 0.000 0.463 226 G N 1.647 110.508 108.800 0.101 0.000 2.708 226 G HA2 0.638 4.598 3.960 0.000 0.000 0.289 226 G HA3 0.638 4.598 3.960 0.000 0.000 0.289 226 G C -1.628 173.299 174.900 0.045 0.000 1.416 226 G CA -0.632 44.544 45.100 0.126 0.000 0.829 226 G HN 0.498 nan 8.290 nan 0.000 0.480 227 V N 1.058 120.995 119.914 0.039 0.000 2.509 227 V HA 0.552 4.672 4.120 0.000 0.000 0.284 227 V C 1.097 177.172 176.094 -0.032 0.000 1.047 227 V CA -0.155 62.151 62.300 0.010 0.000 0.952 227 V CB 1.095 32.934 31.823 0.027 0.000 0.988 227 V HN 1.095 nan 8.190 nan 0.000 0.469 228 T N 1.939 116.457 114.554 -0.059 0.000 2.810 228 T HA 0.310 4.660 4.350 0.000 0.000 0.277 228 T C 1.029 175.595 174.700 -0.223 0.000 0.973 228 T CA -0.704 61.316 62.100 -0.134 0.000 0.949 228 T CB 0.779 69.574 68.868 -0.121 0.000 1.075 228 T HN 0.445 nan 8.240 nan 0.000 0.537 229 K N 0.082 120.260 120.400 -0.370 0.000 2.280 229 K HA -0.097 4.223 4.320 0.000 0.000 0.202 229 K C 1.750 178.129 176.600 -0.368 0.000 1.047 229 K CA 1.144 57.183 56.287 -0.412 0.000 0.942 229 K CB -0.428 31.804 32.500 -0.447 0.000 0.739 229 K HN 0.630 nan 8.250 nan 0.000 0.457 230 H N -0.761 118.259 119.070 -0.084 0.000 2.548 230 H HA 0.109 4.665 4.556 0.000 0.000 0.265 230 H C 1.295 176.592 175.328 -0.053 0.000 0.969 230 H CA 0.818 56.829 56.048 -0.062 0.000 1.155 230 H CB 0.354 30.090 29.762 -0.044 0.000 1.394 230 H HN 0.391 nan 8.280 nan 0.000 0.570 231 G N 0.931 109.734 108.800 0.005 0.000 2.141 231 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 231 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 231 G C 0.395 175.314 174.900 0.032 0.000 0.982 231 G CA 0.450 45.560 45.100 0.017 0.000 0.662 231 G HN 0.512 nan 8.290 nan 0.000 0.527 232 V N -2.567 117.371 119.914 0.040 0.000 2.815 232 V HA 0.968 5.088 4.120 0.000 0.000 0.314 232 V C 0.447 176.553 176.094 0.020 0.000 1.064 232 V CA -0.632 61.686 62.300 0.030 0.000 0.952 232 V CB 1.775 33.621 31.823 0.038 0.000 1.020 232 V HN 1.741 nan 8.190 nan 0.000 0.439 233 A N 2.589 125.417 122.820 0.013 0.000 2.363 233 A HA 0.915 5.235 4.320 0.000 0.000 0.270 233 A C 0.351 177.938 177.584 0.006 0.000 1.121 233 A CA 0.288 52.332 52.037 0.011 0.000 0.800 233 A CB 0.265 19.273 19.000 0.014 0.000 1.052 233 A HN 2.330 nan 8.150 nan 0.000 0.493 234 A N 1.947 124.764 122.820 -0.004 0.000 2.564 234 A HA 0.736 5.056 4.320 0.000 0.000 0.288 234 A C -0.719 176.841 177.584 -0.040 0.000 1.164 234 A CA -0.641 51.386 52.037 -0.017 0.000 0.712 234 A CB 0.686 19.675 19.000 -0.018 0.000 1.303 234 A HN 0.738 nan 8.150 nan 0.000 0.418 235 I N 1.739 122.279 120.570 -0.049 0.000 2.337 235 I HA 0.284 4.454 4.170 0.000 0.000 0.291 235 I C -0.033 175.994 176.117 -0.150 0.000 1.046 235 I CA 0.139 61.394 61.300 -0.075 0.000 1.324 235 I CB 1.363 39.345 38.000 -0.030 0.000 1.409 235 I HN 0.544 nan 8.210 nan 0.000 0.494 236 T N 4.283 118.641 114.554 -0.326 0.000 2.875 236 T HA 0.373 4.723 4.350 0.000 0.000 0.284 236 T C 0.020 174.394 174.700 -0.543 0.000 0.995 236 T CA -0.437 61.377 62.100 -0.477 0.000 1.060 236 T CB 1.248 69.668 68.868 -0.747 0.000 0.967 236 T HN 0.478 nan 8.240 nan 0.000 0.476 237 T N 2.965 117.289 114.554 -0.383 0.000 2.847 237 T HA 0.527 4.877 4.350 0.000 0.000 0.291 237 T C 0.438 174.955 174.700 -0.304 0.000 0.998 237 T CA -0.868 60.972 62.100 -0.433 0.000 0.967 237 T CB 1.070 69.769 68.868 -0.281 0.000 0.954 237 T HN 0.777 nan 8.240 nan 0.000 0.441 238 T N 0.188 114.596 114.554 -0.244 0.000 2.912 238 T HA 0.471 4.821 4.350 0.000 0.000 0.280 238 T C 1.201 175.852 174.700 -0.081 0.000 0.989 238 T CA -0.895 61.158 62.100 -0.079 0.000 0.995 238 T CB 1.946 70.877 68.868 0.105 0.000 1.077 238 T HN 0.512 nan 8.240 nan 0.000 0.531 239 K N 0.073 120.446 120.400 -0.046 0.000 2.202 239 K HA 0.385 4.705 4.320 0.000 0.000 0.201 239 K C 0.748 177.322 176.600 -0.042 0.000 1.051 239 K CA 0.652 56.907 56.287 -0.053 0.000 0.977 239 K CB -0.379 32.091 32.500 -0.051 0.000 0.792 239 K HN 1.142 nan 8.250 nan 0.000 0.469 240 G N 0.890 109.685 108.800 -0.007 0.000 2.627 240 G HA2 -0.110 3.850 3.960 0.000 0.000 0.680 240 G HA3 -0.110 3.850 3.960 0.000 0.000 0.680 240 G C -1.939 172.953 174.900 -0.013 0.000 1.341 240 G CA -0.762 44.345 45.100 0.011 0.000 0.835 240 G HN 0.230 nan 8.290 nan 0.000 0.643 241 N N 0.907 119.618 118.700 0.019 0.000 2.479 241 N HA 0.300 5.040 4.740 0.000 0.000 0.261 241 N C 1.142 176.646 175.510 -0.010 0.000 0.979 241 N CA -0.305 52.736 53.050 -0.015 0.000 0.930 241 N CB 1.509 40.010 38.487 0.023 0.000 1.172 241 N HN 0.739 nan 8.380 nan 0.000 0.499 242 E N 2.737 122.855 120.200 -0.137 0.000 2.489 242 E HA -0.058 4.292 4.350 0.000 0.000 0.193 242 E C -0.443 176.167 176.600 0.017 0.000 1.057 242 E CA 0.543 56.883 56.400 -0.100 0.000 0.866 242 E CB -0.351 29.241 29.700 -0.180 0.000 0.916 242 E HN 0.654 nan 8.360 nan 0.000 0.500 243 H N -0.046 119.109 119.070 0.141 0.000 2.524 243 H HA 0.302 4.858 4.556 0.000 0.000 0.297 243 H C -0.515 175.000 175.328 0.313 0.000 1.115 243 H CA -0.853 55.318 56.048 0.205 0.000 1.027 243 H CB 0.158 30.029 29.762 0.182 0.000 1.591 243 H HN 0.091 nan 8.280 nan 0.000 0.543 244 C N 1.933 121.465 119.300 0.386 0.000 2.350 244 C HA 0.454 4.914 4.460 0.000 0.000 0.348 244 C C -0.052 175.209 174.990 0.453 0.000 1.260 244 C CA -0.743 58.496 59.018 0.369 0.000 1.966 244 C CB -0.998 26.973 27.740 0.384 0.000 2.380 244 C HN 0.538 nan 8.230 nan 0.000 0.535 245 F N 0.676 120.799 119.950 0.289 0.000 2.650 245 F HA 0.856 5.383 4.527 -0.000 0.000 0.320 245 F C -0.776 175.184 175.800 0.266 0.000 1.091 245 F CA -1.446 56.695 58.000 0.236 0.000 0.962 245 F CB 0.231 39.343 39.000 0.186 0.000 1.363 245 F HN 0.221 nan 8.300 nan 0.000 0.482 246 V N 2.465 122.593 119.914 0.356 0.000 2.567 246 V HA 0.417 4.537 4.120 0.000 0.000 0.289 246 V C 0.001 176.264 176.094 0.281 0.000 1.049 246 V CA -0.622 61.822 62.300 0.240 0.000 0.969 246 V CB 1.447 33.383 31.823 0.189 0.000 0.995 246 V HN 0.623 nan 8.190 nan 0.000 0.471 247 I N 5.079 125.768 120.570 0.198 0.000 2.389 247 I HA 0.376 4.546 4.170 0.000 0.000 0.288 247 I C -0.512 175.710 176.117 0.175 0.000 0.999 247 I CA -0.472 60.955 61.300 0.212 0.000 1.129 247 I CB 1.660 39.768 38.000 0.179 0.000 1.288 247 I HN 0.344 nan 8.210 nan 0.000 0.444 248 L N 7.253 128.587 121.223 0.184 0.000 2.325 248 L HA 0.320 4.660 4.340 0.000 0.000 0.284 248 L C 0.517 177.499 176.870 0.188 0.000 1.089 248 L CA -0.295 54.648 54.840 0.171 0.000 0.836 248 L CB 0.222 42.387 42.059 0.177 0.000 1.184 248 L HN 0.694 nan 8.230 nan 0.000 0.444 249 R N 1.569 122.170 120.500 0.168 0.000 2.642 249 R HA 0.456 4.796 4.340 0.000 0.000 0.435 249 R C 0.422 176.827 176.300 0.174 0.000 1.046 249 R CA -0.077 56.135 56.100 0.186 0.000 1.103 249 R CB 0.140 30.537 30.300 0.162 0.000 1.425 249 R HN 0.603 nan 8.270 nan 0.000 0.586 250 G N -0.478 108.417 108.800 0.160 0.000 2.692 250 G HA2 0.169 4.129 3.960 0.000 0.000 0.248 250 G HA3 0.169 4.129 3.960 0.000 0.000 0.248 250 G C 0.247 175.206 174.900 0.099 0.000 1.340 250 G CA 0.014 45.193 45.100 0.131 0.000 0.896 250 G HN 1.171 nan 8.290 nan 0.000 0.570 251 G N -2.539 106.310 108.800 0.082 0.000 2.351 251 G HA2 0.497 4.457 3.960 0.000 0.000 0.279 251 G HA3 0.497 4.457 3.960 0.000 0.000 0.279 251 G C 0.453 175.381 174.900 0.048 0.000 1.297 251 G CA 0.457 45.595 45.100 0.063 0.000 0.886 251 G HN 0.973 nan 8.290 nan 0.000 0.493 252 K N 0.173 120.595 120.400 0.037 0.000 2.074 252 K HA -0.156 4.164 4.320 0.000 0.000 0.209 252 K C 2.398 179.011 176.600 0.022 0.000 1.048 252 K CA 2.102 58.406 56.287 0.028 0.000 0.926 252 K CB -0.147 32.366 32.500 0.022 0.000 0.713 252 K HN 0.466 nan 8.250 nan 0.000 0.444 253 K N -0.142 120.269 120.400 0.020 0.000 2.504 253 K HA 0.009 4.329 4.320 0.000 0.000 0.195 253 K C 0.383 176.988 176.600 0.008 0.000 1.036 253 K CA 0.931 57.225 56.287 0.012 0.000 0.984 253 K CB 0.409 32.916 32.500 0.011 0.000 0.788 253 K HN 0.189 nan 8.250 nan 0.000 0.488 254 G N -0.355 108.455 108.800 0.017 0.000 2.371 254 G HA2 -0.076 3.884 3.960 0.000 0.000 0.663 254 G HA3 -0.076 3.884 3.960 0.000 0.000 0.663 254 G C -0.696 174.215 174.900 0.019 0.000 1.311 254 G CA -0.571 44.535 45.100 0.010 0.000 0.985 254 G HN 0.429 nan 8.290 nan 0.000 0.566 255 T N -1.431 113.125 114.554 0.004 0.000 2.898 255 T HA 0.478 4.828 4.350 0.000 0.000 0.301 255 T C 0.691 175.351 174.700 -0.066 0.000 1.049 255 T CA 0.492 62.606 62.100 0.024 0.000 1.095 255 T CB 1.226 70.103 68.868 0.014 0.000 0.976 255 T HN 1.700 nan 8.240 nan 0.000 0.539 256 N N 0.015 118.720 118.700 0.009 0.000 2.588 256 N HA 0.088 4.828 4.740 0.000 0.000 0.298 256 N C -0.329 175.210 175.510 0.048 0.000 1.718 256 N CA -0.864 52.178 53.050 -0.014 0.000 0.888 256 N CB -0.540 37.975 38.487 0.046 0.000 1.389 256 N HN 0.879 nan 8.380 nan 0.000 0.491 257 Y N -1.229 119.092 120.300 0.035 0.000 2.555 257 Y HA 0.416 4.966 4.550 0.000 0.000 0.259 257 Y C -0.366 175.541 175.900 0.012 0.000 1.179 257 Y CA -1.377 56.743 58.100 0.034 0.000 1.230 257 Y CB -0.132 38.343 38.460 0.025 0.000 1.146 257 Y HN 0.016 nan 8.280 nan 0.000 0.526 258 D N 0.536 120.805 120.400 -0.219 0.000 2.294 258 D HA 0.287 4.927 4.640 0.000 0.000 0.250 258 D C 1.092 177.370 176.300 -0.037 0.000 1.058 258 D CA 0.154 54.069 54.000 -0.141 0.000 0.950 258 D CB 2.208 42.865 40.800 -0.238 0.000 1.158 258 D HN 0.192 nan 8.370 nan 0.000 0.453 259 A N 1.429 124.241 122.820 -0.013 0.000 1.917 259 A HA -0.260 4.060 4.320 0.000 0.000 0.219 259 A C 2.101 179.682 177.584 -0.005 0.000 1.182 259 A CA 1.554 53.593 52.037 0.003 0.000 0.633 259 A CB -0.621 18.381 19.000 0.003 0.000 0.819 259 A HN 0.592 nan 8.150 nan 0.000 0.448 260 K N 0.208 120.595 120.400 -0.023 0.000 2.009 260 K HA -0.113 4.207 4.320 0.000 0.000 0.210 260 K C 2.277 178.868 176.600 -0.016 0.000 1.049 260 K CA 1.977 58.252 56.287 -0.021 0.000 0.929 260 K CB -0.653 31.827 32.500 -0.034 0.000 0.714 260 K HN 0.462 nan 8.250 nan 0.000 0.440 261 S N 0.559 116.242 115.700 -0.030 0.000 2.382 261 S HA -0.101 4.369 4.470 0.000 0.000 0.228 261 S C 2.077 176.686 174.600 0.016 0.000 1.027 261 S CA 1.251 59.442 58.200 -0.015 0.000 0.991 261 S CB -0.183 62.993 63.200 -0.039 0.000 0.823 261 S HN 0.099 nan 8.310 nan 0.000 0.469 262 V N 1.880 121.808 119.914 0.024 0.000 2.427 262 V HA -0.153 3.967 4.120 0.000 0.000 0.248 262 V C 2.623 178.739 176.094 0.037 0.000 1.051 262 V CA 1.554 63.882 62.300 0.046 0.000 1.048 262 V CB -1.165 30.691 31.823 0.055 0.000 0.666 262 V HN 0.536 nan 8.190 nan 0.000 0.456 263 A N -0.073 122.762 122.820 0.024 0.000 1.902 263 A HA -0.235 4.085 4.320 0.000 0.000 0.217 263 A C 2.162 179.759 177.584 0.021 0.000 1.181 263 A CA 1.854 53.903 52.037 0.021 0.000 0.623 263 A CB -0.424 18.583 19.000 0.012 0.000 0.818 263 A HN 0.637 nan 8.150 nan 0.000 0.443 264 E N -0.120 120.090 120.200 0.018 0.000 2.106 264 E HA -0.077 4.273 4.350 0.000 0.000 0.192 264 E C 2.311 178.928 176.600 0.027 0.000 0.984 264 E CA 0.834 57.245 56.400 0.018 0.000 0.806 264 E CB -0.304 29.403 29.700 0.012 0.000 0.750 264 E HN 0.618 nan 8.360 nan 0.000 0.458 265 A N 2.084 124.926 122.820 0.036 0.000 1.858 265 A HA -0.233 4.087 4.320 0.000 0.000 0.216 265 A C 2.003 179.617 177.584 0.050 0.000 1.190 265 A CA 1.583 53.649 52.037 0.049 0.000 0.617 265 A CB -0.352 18.687 19.000 0.065 0.000 0.827 265 A HN 0.045 nan 8.150 nan 0.000 0.443 266 K N -0.228 120.200 120.400 0.047 0.000 2.103 266 K HA -0.115 4.205 4.320 0.000 0.000 0.207 266 K C 2.166 178.788 176.600 0.038 0.000 1.048 266 K CA 1.213 57.527 56.287 0.045 0.000 0.930 266 K CB -0.351 32.173 32.500 0.040 0.000 0.716 266 K HN 0.458 nan 8.250 nan 0.000 0.444 267 A N 1.145 123.984 122.820 0.031 0.000 2.015 267 A HA -0.188 4.132 4.320 0.000 0.000 0.219 267 A C 1.868 179.467 177.584 0.026 0.000 1.163 267 A CA 1.214 53.266 52.037 0.025 0.000 0.646 267 A CB -0.246 18.766 19.000 0.020 0.000 0.806 267 A HN 0.315 nan 8.150 nan 0.000 0.448 268 Q N -0.806 119.012 119.800 0.030 0.000 2.389 268 Q HA 0.194 4.534 4.340 0.000 0.000 0.204 268 Q C -0.241 175.778 176.000 0.033 0.000 0.944 268 Q CA -0.033 55.787 55.803 0.028 0.000 0.908 268 Q CB -0.015 28.740 28.738 0.028 0.000 1.002 268 Q HN 0.570 nan 8.270 nan 0.000 0.493 269 L N 3.589 124.837 121.223 0.042 0.000 2.319 269 L HA 0.221 4.561 4.340 0.000 0.000 0.280 269 L C -1.870 175.026 176.870 0.043 0.000 1.099 269 L CA -1.759 53.110 54.840 0.049 0.000 0.828 269 L CB 0.222 42.319 42.059 0.064 0.000 1.150 269 L HN -0.007 nan 8.230 nan 0.000 0.442 270 P HA 0.134 nan 4.420 nan 0.000 0.274 270 P C -0.558 176.768 177.300 0.042 0.000 1.237 270 P CA -0.556 62.567 63.100 0.038 0.000 0.793 270 P CB 0.843 32.565 31.700 0.037 0.000 0.977 271 A N 0.939 123.780 122.820 0.036 0.000 2.555 271 A HA 0.366 4.686 4.320 0.000 0.000 0.233 271 A C 1.512 179.121 177.584 0.041 0.000 1.060 271 A CA 0.899 52.957 52.037 0.035 0.000 0.759 271 A CB -1.456 17.561 19.000 0.028 0.000 0.995 271 A HN 0.960 nan 8.150 nan 0.000 0.506 272 G N 1.185 110.012 108.800 0.044 0.000 2.205 272 G HA2 -0.230 3.730 3.960 0.000 0.000 0.261 272 G HA3 -0.230 3.730 3.960 0.000 0.000 0.261 272 G C 0.626 175.567 174.900 0.068 0.000 0.980 272 G CA 0.513 45.643 45.100 0.050 0.000 0.632 272 G HN 1.257 nan 8.290 nan 0.000 0.533 273 S N 1.165 116.908 115.700 0.072 0.000 2.566 273 S HA 0.332 4.802 4.470 0.000 0.000 0.280 273 S C 0.770 175.434 174.600 0.107 0.000 1.343 273 S CA -0.275 57.983 58.200 0.097 0.000 1.036 273 S CB 0.483 63.739 63.200 0.093 0.000 0.866 273 S HN 0.488 nan 8.310 nan 0.000 0.526 274 N N 0.927 119.716 118.700 0.149 0.000 2.445 274 N HA 0.248 4.988 4.740 0.000 0.000 0.264 274 N C 0.622 176.200 175.510 0.113 0.000 1.227 274 N CA -0.090 53.043 53.050 0.139 0.000 0.963 274 N CB 0.312 38.929 38.487 0.216 0.000 1.188 274 N HN 0.698 nan 8.380 nan 0.000 0.491 275 G N 0.106 108.924 108.800 0.029 0.000 2.559 275 G HA2 0.230 4.191 3.960 0.000 0.000 0.235 275 G HA3 0.230 4.191 3.960 0.000 0.000 0.235 275 G C 0.207 175.136 174.900 0.048 0.000 1.266 275 G CA -0.308 44.796 45.100 0.006 0.000 0.847 275 G HN 0.405 nan 8.290 nan 0.000 0.583 276 L N 0.697 121.969 121.223 0.082 0.000 2.395 276 L HA 0.473 4.813 4.340 0.000 0.000 0.269 276 L C 0.583 177.531 176.870 0.131 0.000 1.133 276 L CA -0.343 54.590 54.840 0.155 0.000 0.812 276 L CB 1.417 43.556 42.059 0.133 0.000 1.125 276 L HN 0.498 nan 8.230 nan 0.000 0.452 277 M N 3.468 123.211 119.600 0.240 0.000 2.393 277 M HA 0.539 5.019 4.480 0.000 0.000 0.316 277 M C -1.393 175.022 176.300 0.192 0.000 1.087 277 M CA -0.404 55.012 55.300 0.193 0.000 0.937 277 M CB 1.790 34.599 32.600 0.347 0.000 1.668 277 M HN 0.424 nan 8.290 nan 0.000 0.438 278 I N 3.488 124.151 120.570 0.155 0.000 2.362 278 I HA 0.253 4.423 4.170 0.000 0.000 0.289 278 I C -0.684 175.549 176.117 0.194 0.000 0.994 278 I CA -0.725 60.700 61.300 0.208 0.000 1.158 278 I CB 1.468 39.631 38.000 0.271 0.000 1.315 278 I HN 0.615 nan 8.210 nan 0.000 0.451 279 D N 5.691 126.217 120.400 0.210 0.000 2.317 279 D HA 0.064 4.704 4.640 0.000 0.000 0.252 279 D C 0.428 176.896 176.300 0.279 0.000 1.174 279 D CA 0.046 54.163 54.000 0.196 0.000 0.866 279 D CB 0.774 41.714 40.800 0.234 0.000 1.127 279 D HN 0.274 nan 8.370 nan 0.000 0.467 280 Y N 1.619 121.905 120.300 -0.024 0.000 2.583 280 Y HA 0.071 4.621 4.550 -0.000 0.000 0.293 280 Y C 1.550 177.390 175.900 -0.100 0.000 1.157 280 Y CA -0.056 57.977 58.100 -0.112 0.000 1.315 280 Y CB -0.248 38.142 38.460 -0.116 0.000 1.021 280 Y HN 0.210 nan 8.280 nan 0.000 0.536 281 S N -2.558 113.199 115.700 0.096 0.000 2.786 281 S HA 0.484 4.954 4.470 0.000 0.000 0.302 281 S C -0.288 174.298 174.600 -0.023 0.000 1.080 281 S CA 0.029 58.186 58.200 -0.072 0.000 0.925 281 S CB 0.470 63.476 63.200 -0.324 0.000 1.325 281 S HN 0.480 nan 8.310 nan 0.000 0.576 282 H N -0.395 118.721 119.070 0.076 0.000 1.452 282 H HA -0.244 4.312 4.556 0.000 0.000 0.090 282 H C 1.506 176.883 175.328 0.081 0.000 0.836 282 H CA 1.410 57.503 56.048 0.075 0.000 1.901 282 H CB -1.594 28.213 29.762 0.074 0.000 2.257 282 H HN 0.704 nan 8.280 nan 0.000 0.961 283 G N -0.206 108.739 108.800 0.242 0.000 2.442 283 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 283 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 283 G C 1.253 176.250 174.900 0.161 0.000 1.141 283 G CA 1.341 46.539 45.100 0.164 0.000 0.763 283 G HN 0.558 nan 8.290 nan 0.000 0.554 284 N N 0.273 119.088 118.700 0.190 0.000 2.515 284 N HA -0.014 4.726 4.740 0.000 0.000 0.185 284 N C 2.036 177.625 175.510 0.133 0.000 1.109 284 N CA 0.878 54.070 53.050 0.237 0.000 0.903 284 N CB 0.301 38.945 38.487 0.263 0.000 0.969 284 N HN 0.326 nan 8.380 nan 0.000 0.450 285 S N 0.333 116.078 115.700 0.075 0.000 2.486 285 S HA 0.053 4.523 4.470 0.000 0.000 0.220 285 S C 0.426 175.046 174.600 0.034 0.000 1.011 285 S CA -0.156 58.057 58.200 0.022 0.000 0.921 285 S CB -0.280 62.921 63.200 0.003 0.000 0.785 285 S HN 0.355 nan 8.310 nan 0.000 0.517 286 N N 1.163 119.900 118.700 0.063 0.000 2.727 286 N HA -0.172 4.568 4.740 0.000 0.000 0.251 286 N C -0.419 175.108 175.510 0.029 0.000 1.040 286 N CA 0.671 53.752 53.050 0.052 0.000 0.712 286 N CB -0.740 37.778 38.487 0.051 0.000 0.912 286 N HN 0.519 nan 8.380 nan 0.000 0.545 287 K N -2.388 118.035 120.400 0.038 0.000 3.529 287 K HA -0.244 4.076 4.320 0.000 0.000 0.313 287 K C -0.677 175.934 176.600 0.017 0.000 1.316 287 K CA 1.546 57.854 56.287 0.035 0.000 0.988 287 K CB -0.660 31.858 32.500 0.029 0.000 1.252 287 K HN 0.454 nan 8.250 nan 0.000 0.438 288 D N -0.100 120.290 120.400 -0.016 0.000 2.505 288 D HA 0.191 4.831 4.640 0.000 0.000 0.250 288 D C 0.745 176.972 176.300 -0.121 0.000 1.164 288 D CA -0.834 53.102 54.000 -0.106 0.000 0.870 288 D CB 0.621 41.331 40.800 -0.151 0.000 1.160 288 D HN 0.020 nan 8.370 nan 0.000 0.549 289 F N 3.259 123.193 119.950 -0.027 0.000 2.307 289 F HA 0.004 4.531 4.527 -0.000 0.000 0.301 289 F C 1.538 177.317 175.800 -0.035 0.000 1.076 289 F CA 0.691 58.668 58.000 -0.038 0.000 1.383 289 F CB -0.404 38.575 39.000 -0.035 0.000 1.055 289 F HN 0.193 nan 8.300 nan 0.000 0.526 290 R N 0.599 120.694 120.500 -0.676 0.000 2.285 290 R HA -0.050 4.290 4.340 0.000 0.000 0.213 290 R C 1.170 177.364 176.300 -0.178 0.000 1.068 290 R CA 0.796 56.650 56.100 -0.410 0.000 1.004 290 R CB -0.645 29.341 30.300 -0.523 0.000 0.873 290 R HN 0.348 nan 8.270 nan 0.000 0.467 291 N N 0.997 119.608 118.700 -0.149 0.000 2.494 291 N HA -0.079 4.661 4.740 0.000 0.000 0.182 291 N C 1.339 176.770 175.510 -0.130 0.000 1.076 291 N CA 0.663 53.645 53.050 -0.112 0.000 0.908 291 N CB 0.187 38.627 38.487 -0.079 0.000 0.967 291 N HN 0.396 nan 8.380 nan 0.000 0.449 292 Q N 0.445 120.201 119.800 -0.072 0.000 2.084 292 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 292 Q C -0.761 175.150 176.000 -0.149 0.000 0.978 292 Q CA 1.264 57.029 55.803 -0.064 0.000 0.844 292 Q CB -0.746 28.041 28.738 0.081 0.000 0.898 292 Q HN 0.395 nan 8.270 nan 0.000 0.426 293 P HA -0.114 nan 4.420 nan 0.000 0.225 293 P C 0.466 177.657 177.300 -0.181 0.000 1.156 293 P CA 1.214 64.250 63.100 -0.108 0.000 0.787 293 P CB 0.050 31.719 31.700 -0.052 0.000 0.802 294 K N -0.287 120.002 120.400 -0.185 0.000 2.155 294 K HA 0.001 4.321 4.320 0.000 0.000 0.203 294 K C 2.038 178.473 176.600 -0.276 0.000 1.052 294 K CA 0.778 56.965 56.287 -0.167 0.000 0.948 294 K CB -0.389 32.047 32.500 -0.106 0.000 0.728 294 K HN -0.005 nan 8.250 nan 0.000 0.448 295 V N 1.763 121.371 119.914 -0.509 0.000 2.453 295 V HA -0.218 3.902 4.120 0.000 0.000 0.247 295 V C 1.998 177.572 176.094 -0.867 0.000 1.048 295 V CA 1.697 63.443 62.300 -0.923 0.000 1.049 295 V CB -0.601 30.498 31.823 -1.205 0.000 0.672 295 V HN 0.359 nan 8.190 nan 0.000 0.457 296 N N 0.833 118.997 118.700 -0.892 0.000 2.069 296 N HA -0.209 4.531 4.740 0.000 0.000 0.191 296 N C 1.535 176.889 175.510 -0.261 0.000 1.031 296 N CA 1.979 54.651 53.050 -0.631 0.000 0.852 296 N CB -0.278 38.070 38.487 -0.232 0.000 1.018 296 N HN 0.452 nan 8.380 nan 0.000 0.423 297 D N -0.358 119.928 120.400 -0.190 0.000 2.116 297 D HA -0.135 4.505 4.640 0.000 0.000 0.193 297 D C 2.029 178.292 176.300 -0.062 0.000 0.998 297 D CA 1.062 55.006 54.000 -0.093 0.000 0.836 297 D CB -0.518 40.239 40.800 -0.071 0.000 0.951 297 D HN 0.139 nan 8.370 nan 0.000 0.449 298 V N 0.917 120.796 119.914 -0.060 0.000 2.407 298 V HA -0.190 3.930 4.120 0.000 0.000 0.248 298 V C 2.632 178.746 176.094 0.033 0.000 1.055 298 V CA 1.017 63.336 62.300 0.030 0.000 1.049 298 V CB -0.285 31.649 31.823 0.184 0.000 0.662 298 V HN 0.056 nan 8.190 nan 0.000 0.455 299 V N -1.566 118.334 119.914 -0.024 0.000 2.488 299 V HA -0.214 3.906 4.120 0.000 0.000 0.246 299 V C 2.472 178.588 176.094 0.037 0.000 1.046 299 V CA 1.804 64.124 62.300 0.032 0.000 1.053 299 V CB -0.564 31.290 31.823 0.050 0.000 0.679 299 V HN 0.617 nan 8.190 nan 0.000 0.458 300 C N -0.281 119.026 119.300 0.011 0.000 2.429 300 C HA -0.119 4.341 4.460 0.000 0.000 0.277 300 C C 2.796 177.793 174.990 0.013 0.000 1.262 300 C CA 0.685 59.713 59.018 0.016 0.000 1.733 300 C CB -0.856 26.885 27.740 0.001 0.000 2.010 300 C HN 0.546 nan 8.230 nan 0.000 0.483 301 E N 0.750 120.955 120.200 0.009 0.000 2.058 301 E HA -0.215 4.135 4.350 0.000 0.000 0.194 301 E C 2.187 178.796 176.600 0.017 0.000 0.997 301 E CA 1.451 57.857 56.400 0.010 0.000 0.801 301 E CB -0.551 29.155 29.700 0.010 0.000 0.746 301 E HN 0.714 nan 8.360 nan 0.000 0.450 302 Q N -0.090 119.726 119.800 0.026 0.000 2.050 302 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 302 Q C 2.457 178.473 176.000 0.026 0.000 0.980 302 Q CA 1.105 56.926 55.803 0.029 0.000 0.840 302 Q CB -0.132 28.632 28.738 0.043 0.000 0.898 302 Q HN 0.307 nan 8.270 nan 0.000 0.424 303 I N 0.630 121.217 120.570 0.029 0.000 2.179 303 I HA -0.259 3.911 4.170 0.000 0.000 0.242 303 I C 2.434 178.560 176.117 0.015 0.000 1.088 303 I CA 0.940 62.254 61.300 0.024 0.000 1.357 303 I CB -0.441 37.575 38.000 0.027 0.000 1.051 303 I HN 0.162 nan 8.210 nan 0.000 0.409 304 A N 0.920 123.748 122.820 0.013 0.000 1.933 304 A HA -0.188 4.132 4.320 0.000 0.000 0.218 304 A C 1.878 179.466 177.584 0.007 0.000 1.175 304 A CA 1.733 53.775 52.037 0.007 0.000 0.628 304 A CB -0.599 18.404 19.000 0.005 0.000 0.814 304 A HN 0.419 nan 8.150 nan 0.000 0.444 305 N N -0.709 117.997 118.700 0.009 0.000 2.521 305 N HA 0.129 4.869 4.740 0.000 0.000 0.188 305 N C 0.989 176.505 175.510 0.008 0.000 1.146 305 N CA 1.116 54.170 53.050 0.008 0.000 0.893 305 N CB 0.292 38.785 38.487 0.009 0.000 0.975 305 N HN 0.701 nan 8.380 nan 0.000 0.451 306 G N 0.689 109.495 108.800 0.010 0.000 2.141 306 G HA2 -0.227 3.733 3.960 0.000 0.000 0.164 306 G HA3 -0.227 3.733 3.960 0.000 0.000 0.164 306 G C -0.304 174.603 174.900 0.012 0.000 1.009 306 G CA -0.352 44.753 45.100 0.009 0.000 0.677 306 G HN 0.282 nan 8.290 nan 0.000 0.508 307 E N 1.105 121.315 120.200 0.016 0.000 2.104 307 E HA 0.376 4.726 4.350 0.000 0.000 0.278 307 E C 1.206 177.817 176.600 0.018 0.000 1.127 307 E CA -0.405 56.008 56.400 0.021 0.000 0.897 307 E CB 0.059 29.777 29.700 0.029 0.000 1.043 307 E HN 0.246 nan 8.360 nan 0.000 0.410 308 N N 3.521 122.230 118.700 0.015 0.000 2.353 308 N HA 0.027 4.767 4.740 0.000 0.000 0.185 308 N C 0.668 176.185 175.510 0.012 0.000 1.098 308 N CA 0.694 53.750 53.050 0.010 0.000 0.872 308 N CB 0.547 39.038 38.487 0.007 0.000 0.970 308 N HN 0.487 nan 8.380 nan 0.000 0.467 309 A N 0.588 123.421 122.820 0.022 0.000 2.119 309 A HA 0.148 4.468 4.320 0.000 0.000 0.216 309 A C 1.048 178.651 177.584 0.032 0.000 1.152 309 A CA 0.153 52.207 52.037 0.029 0.000 0.708 309 A CB -0.109 18.915 19.000 0.040 0.000 0.805 309 A HN 0.134 nan 8.150 nan 0.000 0.460 310 I N 1.810 122.398 120.570 0.031 0.000 2.269 310 I HA 0.062 4.233 4.170 0.000 0.000 0.293 310 I C 1.289 177.406 176.117 -0.000 0.000 1.106 310 I CA 0.107 61.428 61.300 0.035 0.000 1.248 310 I CB 0.970 39.003 38.000 0.055 0.000 1.444 310 I HN 0.303 nan 8.210 nan 0.000 0.497 311 T N 0.693 115.226 114.554 -0.035 0.000 3.044 311 T HA 0.304 4.654 4.350 0.000 0.000 0.250 311 T C 0.713 175.340 174.700 -0.122 0.000 1.081 311 T CA -0.109 61.940 62.100 -0.086 0.000 1.040 311 T CB 0.538 69.327 68.868 -0.132 0.000 0.962 311 T HN 0.591 nan 8.240 nan 0.000 0.506 312 G N 0.701 109.440 108.800 -0.102 0.000 2.692 312 G HA2 0.603 4.563 3.960 0.000 0.000 0.291 312 G HA3 0.603 4.563 3.960 0.000 0.000 0.291 312 G C -1.443 173.413 174.900 -0.072 0.000 1.423 312 G CA -0.308 44.718 45.100 -0.123 0.000 0.843 312 G HN 0.807 nan 8.290 nan 0.000 0.486 313 V N -1.944 117.883 119.914 -0.145 0.000 3.130 313 V HA 0.920 5.040 4.120 0.000 0.000 0.310 313 V C -0.595 175.318 176.094 -0.303 0.000 1.158 313 V CA -1.202 60.955 62.300 -0.239 0.000 1.029 313 V CB 2.066 33.617 31.823 -0.454 0.000 1.057 313 V HN 1.019 nan 8.190 nan 0.000 0.436 314 M N 3.212 122.604 119.600 -0.347 0.000 2.263 314 M HA 0.741 5.221 4.480 0.000 0.000 0.295 314 M C -2.105 174.010 176.300 -0.308 0.000 1.028 314 M CA -0.529 54.628 55.300 -0.237 0.000 0.921 314 M CB 1.745 34.315 32.600 -0.051 0.000 1.601 314 M HN 0.794 nan 8.290 nan 0.000 0.440 315 I N 3.599 124.022 120.570 -0.244 0.000 2.498 315 I HA 0.330 4.500 4.170 0.000 0.000 0.290 315 I C -0.648 175.410 176.117 -0.098 0.000 1.032 315 I CA -0.599 60.599 61.300 -0.169 0.000 1.073 315 I CB 2.270 40.164 38.000 -0.177 0.000 1.251 315 I HN 0.639 nan 8.210 nan 0.000 0.426 316 E N 5.088 125.239 120.200 -0.082 0.000 2.014 316 E HA 0.331 4.681 4.350 0.000 0.000 0.275 316 E C -0.640 175.920 176.600 -0.067 0.000 0.997 316 E CA -0.302 56.032 56.400 -0.109 0.000 0.804 316 E CB 1.254 30.863 29.700 -0.151 0.000 1.090 316 E HN 0.630 nan 8.360 nan 0.000 0.401 317 S N 3.383 119.053 115.700 -0.049 0.000 2.599 317 S HA 0.555 5.025 4.470 0.000 0.000 0.287 317 S C -0.600 173.999 174.600 -0.001 0.000 1.105 317 S CA -0.857 57.361 58.200 0.030 0.000 0.899 317 S CB 2.358 65.645 63.200 0.145 0.000 1.100 317 S HN 0.360 nan 8.310 nan 0.000 0.482 318 N N 0.143 118.896 118.700 0.089 0.000 3.229 318 N HA 0.502 5.242 4.740 0.000 0.000 0.315 318 N C 0.889 176.595 175.510 0.327 0.000 1.520 318 N CA -0.724 52.353 53.050 0.045 0.000 0.769 318 N CB 1.203 39.631 38.487 -0.098 0.000 1.766 318 N HN 0.680 nan 8.380 nan 0.000 0.618 319 I N 0.367 121.071 120.570 0.222 0.000 2.202 319 I HA -0.123 4.047 4.170 0.000 0.000 0.242 319 I C 0.085 176.299 176.117 0.161 0.000 1.091 319 I CA 0.994 62.421 61.300 0.212 0.000 1.368 319 I CB -0.113 37.910 38.000 0.039 0.000 1.058 319 I HN 0.283 nan 8.210 nan 0.000 0.410 320 N N 0.979 119.712 118.700 0.054 0.000 2.240 320 N HA 0.212 4.952 4.740 0.000 0.000 0.302 320 N C -0.802 174.675 175.510 -0.054 0.000 1.106 320 N CA -0.517 52.548 53.050 0.025 0.000 0.778 320 N CB 1.513 40.006 38.487 0.010 0.000 1.431 320 N HN 0.193 nan 8.380 nan 0.000 0.479 321 E N 0.187 120.335 120.200 -0.086 0.000 2.397 321 E HA 0.475 4.825 4.350 0.000 0.000 0.254 321 E C 0.725 177.081 176.600 -0.408 0.000 1.231 321 E CA -0.522 55.702 56.400 -0.292 0.000 0.954 321 E CB 0.290 29.864 29.700 -0.210 0.000 1.024 321 E HN 0.645 nan 8.360 nan 0.000 0.481 322 G N 0.876 109.141 108.800 -0.890 0.000 2.642 322 G HA2 -0.194 3.766 3.960 0.000 0.000 0.231 322 G HA3 -0.194 3.766 3.960 0.000 0.000 0.231 322 G C -0.686 174.030 174.900 -0.307 0.000 1.338 322 G CA 0.004 44.762 45.100 -0.571 0.000 0.883 322 G HN 1.216 nan 8.290 nan 0.000 0.570 336 Y N 2.636 122.943 120.300 0.011 0.000 2.497 336 Y HA 0.342 4.892 4.550 0.000 0.000 0.334 336 Y C 1.470 177.386 175.900 0.027 0.000 1.199 336 Y CA 2.066 60.181 58.100 0.026 0.000 1.425 336 Y CB 0.978 39.446 38.460 0.013 0.000 1.291 336 Y HN 0.869 nan 8.280 nan 0.000 0.562 337 G N 3.212 111.499 108.800 -0.856 0.000 2.168 337 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 337 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 337 G C -0.579 174.189 174.900 -0.219 0.000 0.997 337 G CA 0.386 45.142 45.100 -0.572 0.000 0.708 337 G HN 1.478 nan 8.290 nan 0.000 0.520 338 V N -1.432 118.402 119.914 -0.135 0.000 2.656 338 V HA 0.866 4.986 4.120 0.000 0.000 0.307 338 V C 0.474 176.562 176.094 -0.009 0.000 1.051 338 V CA 0.105 62.358 62.300 -0.077 0.000 0.893 338 V CB 1.770 33.555 31.823 -0.064 0.000 0.999 338 V HN 1.298 nan 8.190 nan 0.000 0.426 339 S N 4.373 120.050 115.700 -0.039 0.000 2.558 339 S HA 0.195 4.665 4.470 0.000 0.000 0.288 339 S C 0.906 175.497 174.600 -0.016 0.000 1.318 339 S CA 0.405 58.612 58.200 0.012 0.000 1.056 339 S CB 0.194 63.368 63.200 -0.042 0.000 0.853 339 S HN 1.315 nan 8.310 nan 0.000 0.505 340 I N 1.889 122.449 120.570 -0.017 0.000 3.956 340 I HA 0.235 4.406 4.170 0.000 0.000 0.333 340 I C 0.823 176.912 176.117 -0.048 0.000 1.302 340 I CA -0.233 60.967 61.300 -0.167 0.000 1.122 340 I CB -0.331 37.371 38.000 -0.496 0.000 1.013 340 I HN 0.656 nan 8.210 nan 0.000 0.405 341 T N -2.184 112.408 114.554 0.062 0.000 1.701 341 T HA 0.324 4.674 4.350 0.000 0.000 0.180 341 T C 0.035 174.777 174.700 0.070 0.000 0.686 341 T CA -0.296 61.878 62.100 0.123 0.000 1.314 341 T CB -0.263 68.743 68.868 0.231 0.000 3.356 341 T HN -0.015 nan 8.240 nan 0.000 0.410 342 D N 1.792 122.236 120.400 0.074 0.000 2.344 342 D HA 0.578 5.218 4.640 0.000 0.000 0.244 342 D C 0.021 176.310 176.300 -0.019 0.000 1.134 342 D CA -0.119 53.905 54.000 0.040 0.000 0.930 342 D CB 0.689 41.517 40.800 0.047 0.000 1.175 342 D HN 0.798 nan 8.370 nan 0.000 0.437 343 A N 0.909 123.718 122.820 -0.018 0.000 2.440 343 A HA 0.401 4.721 4.320 0.000 0.000 0.251 343 A C -0.136 177.328 177.584 -0.201 0.000 1.089 343 A CA -0.274 51.682 52.037 -0.134 0.000 0.779 343 A CB 0.068 19.090 19.000 0.037 0.000 1.022 343 A HN 0.622 nan 8.150 nan 0.000 0.492 344 C N 1.645 120.708 119.300 -0.395 0.000 2.719 344 C HA 0.687 5.147 4.460 0.000 0.000 0.327 344 C C 0.485 175.229 174.990 -0.411 0.000 1.238 344 C CA -0.683 58.170 59.018 -0.275 0.000 1.727 344 C CB 0.961 28.590 27.740 -0.184 0.000 2.256 344 C HN 0.866 nan 8.230 nan 0.000 0.489 345 I N 0.886 121.396 120.570 -0.100 0.000 2.764 345 I HA 0.690 4.860 4.170 0.000 0.000 0.294 345 I C 0.645 176.757 176.117 -0.008 0.000 1.045 345 I CA 0.106 61.419 61.300 0.021 0.000 1.340 345 I CB 0.256 38.337 38.000 0.136 0.000 1.436 345 I HN 0.715 nan 8.210 nan 0.000 0.567 346 G N 2.149 110.970 108.800 0.036 0.000 2.563 346 G HA2 0.026 3.986 3.960 0.000 0.000 0.283 346 G HA3 0.026 3.986 3.960 0.000 0.000 0.283 346 G C 0.149 175.134 174.900 0.141 0.000 1.309 346 G CA -0.613 44.541 45.100 0.089 0.000 1.022 346 G HN 1.041 nan 8.290 nan 0.000 0.501 347 W N -0.291 121.034 121.300 0.042 0.000 2.378 347 W HA -0.075 4.585 4.660 0.000 0.000 0.313 347 W C 2.088 178.609 176.519 0.003 0.000 1.197 347 W CA 1.656 59.012 57.345 0.019 0.000 1.304 347 W CB -0.037 29.416 29.460 -0.011 0.000 1.148 347 W HN 0.776 nan 8.180 nan 0.000 0.494 348 E N -0.166 119.992 120.200 -0.069 0.000 2.065 348 E HA -0.257 4.093 4.350 0.000 0.000 0.201 348 E C 1.982 178.449 176.600 -0.222 0.000 1.016 348 E CA 2.696 59.006 56.400 -0.149 0.000 0.818 348 E CB -0.613 29.089 29.700 0.004 0.000 0.749 348 E HN 0.177 nan 8.360 nan 0.000 0.453 349 T N 0.551 115.034 114.554 -0.119 0.000 2.699 349 T HA -0.162 4.188 4.350 0.000 0.000 0.268 349 T C 2.004 176.602 174.700 -0.170 0.000 1.036 349 T CA 1.810 63.854 62.100 -0.094 0.000 1.147 349 T CB -0.477 68.387 68.868 -0.006 0.000 0.862 349 T HN 0.200 nan 8.240 nan 0.000 0.446 350 T N 1.368 115.763 114.554 -0.265 0.000 2.788 350 T HA -0.105 4.245 4.350 0.000 0.000 0.268 350 T C 1.919 176.323 174.700 -0.493 0.000 1.044 350 T CA 1.400 63.293 62.100 -0.345 0.000 1.139 350 T CB -0.221 68.392 68.868 -0.425 0.000 0.867 350 T HN 0.541 nan 8.240 nan 0.000 0.454 351 E N 0.682 120.453 120.200 -0.715 0.000 2.072 351 E HA -0.171 4.179 4.350 0.000 0.000 0.191 351 E C 1.785 178.214 176.600 -0.285 0.000 0.985 351 E CA 1.200 57.251 56.400 -0.583 0.000 0.801 351 E CB 0.034 29.376 29.700 -0.597 0.000 0.750 351 E HN 0.353 nan 8.360 nan 0.000 0.452 352 D N -0.038 120.232 120.400 -0.217 0.000 2.097 352 D HA -0.142 4.498 4.640 0.000 0.000 0.195 352 D C 2.080 178.322 176.300 -0.096 0.000 0.989 352 D CA 0.884 54.810 54.000 -0.124 0.000 0.827 352 D CB -0.291 40.454 40.800 -0.091 0.000 0.966 352 D HN 0.102 nan 8.370 nan 0.000 0.456 353 V N 1.223 121.080 119.914 -0.096 0.000 2.332 353 V HA -0.227 3.893 4.120 0.000 0.000 0.248 353 V C 2.618 178.692 176.094 -0.034 0.000 1.055 353 V CA 1.243 63.520 62.300 -0.039 0.000 1.038 353 V CB -0.384 31.439 31.823 0.001 0.000 0.651 353 V HN 0.196 nan 8.190 nan 0.000 0.450 354 L N -1.196 119.974 121.223 -0.088 0.000 2.072 354 L HA -0.133 4.207 4.340 0.000 0.000 0.205 354 L C 2.729 179.562 176.870 -0.062 0.000 1.079 354 L CA 1.271 56.063 54.840 -0.081 0.000 0.752 354 L CB -0.507 41.476 42.059 -0.127 0.000 0.906 354 L HN 0.188 nan 8.230 nan 0.000 0.436 355 R N 0.501 120.957 120.500 -0.074 0.000 2.094 355 R HA -0.214 4.126 4.340 0.000 0.000 0.239 355 R C 2.301 178.580 176.300 -0.034 0.000 1.137 355 R CA 1.689 57.758 56.100 -0.052 0.000 0.943 355 R CB -0.367 29.900 30.300 -0.055 0.000 0.850 355 R HN 0.158 nan 8.270 nan 0.000 0.433 356 K N -0.078 120.303 120.400 -0.032 0.000 2.103 356 K HA -0.158 4.162 4.320 0.000 0.000 0.207 356 K C 1.864 178.460 176.600 -0.007 0.000 1.048 356 K CA 1.293 57.568 56.287 -0.019 0.000 0.930 356 K CB -0.184 32.304 32.500 -0.021 0.000 0.716 356 K HN 0.057 nan 8.250 nan 0.000 0.444 357 L N 0.707 121.930 121.223 0.000 0.000 2.056 357 L HA -0.058 4.282 4.340 0.000 0.000 0.207 357 L C 2.130 178.999 176.870 -0.002 0.000 1.078 357 L CA 1.977 56.826 54.840 0.015 0.000 0.749 357 L CB -0.659 41.415 42.059 0.025 0.000 0.901 357 L HN 0.189 nan 8.230 nan 0.000 0.433 358 A N -0.510 122.302 122.820 -0.014 0.000 1.933 358 A HA -0.106 4.214 4.320 0.000 0.000 0.218 358 A C 2.443 180.020 177.584 -0.012 0.000 1.175 358 A CA 1.724 53.751 52.037 -0.017 0.000 0.628 358 A CB -1.080 17.907 19.000 -0.021 0.000 0.814 358 A HN 0.575 nan 8.150 nan 0.000 0.444 359 A N -0.072 122.741 122.820 -0.011 0.000 1.877 359 A HA 0.172 4.492 4.320 0.000 0.000 0.216 359 A C 2.519 180.100 177.584 -0.005 0.000 1.186 359 A CA 2.031 54.062 52.037 -0.009 0.000 0.620 359 A CB -1.062 17.932 19.000 -0.010 0.000 0.822 359 A HN 1.073 nan 8.150 nan 0.000 0.443 360 A N -0.560 122.259 122.820 -0.002 0.000 1.940 360 A HA -0.030 4.290 4.320 0.000 0.000 0.219 360 A C 2.224 179.809 177.584 0.001 0.000 1.176 360 A CA 1.820 53.858 52.037 0.003 0.000 0.631 360 A CB -0.963 18.043 19.000 0.010 0.000 0.814 360 A HN 0.395 nan 8.150 nan 0.000 0.446 361 V N 0.018 119.931 119.914 -0.001 0.000 2.332 361 V HA -0.292 3.828 4.120 0.000 0.000 0.248 361 V C 2.694 178.784 176.094 -0.006 0.000 1.055 361 V CA 2.328 64.624 62.300 -0.005 0.000 1.038 361 V CB -0.778 31.038 31.823 -0.011 0.000 0.651 361 V HN 0.541 nan 8.190 nan 0.000 0.450 362 R N -0.850 119.646 120.500 -0.006 0.000 2.062 362 R HA -0.155 4.185 4.340 0.000 0.000 0.231 362 R C 2.468 178.765 176.300 -0.004 0.000 1.136 362 R CA 1.309 57.406 56.100 -0.006 0.000 0.948 362 R CB -0.534 29.762 30.300 -0.007 0.000 0.845 362 R HN 0.380 nan 8.270 nan 0.000 0.430 363 Q N 1.145 120.943 119.800 -0.003 0.000 2.096 363 Q HA -0.228 4.112 4.340 0.000 0.000 0.208 363 Q C 2.022 178.021 176.000 -0.000 0.000 0.993 363 Q CA 1.716 57.518 55.803 -0.002 0.000 0.862 363 Q CB -0.320 28.418 28.738 -0.001 0.000 0.915 363 Q HN 0.238 nan 8.270 nan 0.000 0.416 364 R N -0.117 120.383 120.500 0.000 0.000 2.127 364 R HA -0.111 4.229 4.340 0.000 0.000 0.238 364 R C 2.284 178.583 176.300 -0.000 0.000 1.134 364 R CA 1.287 57.388 56.100 0.001 0.000 0.975 364 R CB -0.015 30.287 30.300 0.002 0.000 0.865 364 R HN 0.148 nan 8.270 nan 0.000 0.447 365 R N -0.128 120.370 120.500 -0.002 0.000 2.075 365 R HA -0.132 4.208 4.340 0.000 0.000 0.232 365 R C 2.098 178.396 176.300 -0.002 0.000 1.126 365 R CA 1.565 57.663 56.100 -0.003 0.000 0.963 365 R CB -0.134 30.163 30.300 -0.004 0.000 0.858 365 R HN 0.164 nan 8.270 nan 0.000 0.435 366 E N 0.231 120.430 120.200 -0.002 0.000 2.051 366 E HA -0.127 4.223 4.350 0.000 0.000 0.192 366 E C 1.906 178.506 176.600 -0.000 0.000 0.991 366 E CA 1.047 57.446 56.400 -0.001 0.000 0.799 366 E CB -0.155 29.544 29.700 -0.001 0.000 0.748 366 E HN 0.005 nan 8.360 nan 0.000 0.449 367 V N 1.763 121.677 119.914 0.001 0.000 2.332 367 V HA -0.292 3.828 4.120 0.000 0.000 0.248 367 V C 1.829 177.924 176.094 0.002 0.000 1.055 367 V CA 1.998 64.299 62.300 0.002 0.000 1.038 367 V CB -0.625 31.199 31.823 0.003 0.000 0.651 367 V HN 0.330 nan 8.190 nan 0.000 0.450 368 N N -0.213 118.488 118.700 0.002 0.000 2.453 368 N HA -0.065 4.675 4.740 0.000 0.000 0.183 368 N C 0.971 176.482 175.510 0.001 0.000 1.041 368 N CA 0.702 53.754 53.050 0.002 0.000 0.900 368 N CB -0.057 38.431 38.487 0.001 0.000 0.961 368 N HN 0.568 nan 8.380 nan 0.000 0.443 369 K N 0.000 120.401 120.400 0.001 0.000 2.780 369 K HA 0.000 4.320 4.320 0.000 0.000 0.191 369 K CA 0.000 56.287 56.287 0.001 0.000 0.838 369 K CB 0.000 32.500 32.500 0.000 0.000 1.064 369 K HN 0.000 nan 8.250 nan 0.000 0.543