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 1of8_1_A 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 NQGIXXXXXX XLKYGVSITD ACIGWETTED VLRKLAAAVR QRREVN 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 0.000 176.077 176.094 -0.028 0.000 1.182 23 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 23 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 24 R N 0.729 121.209 120.500 -0.034 0.000 2.432 24 R HA 0.514 4.854 4.340 -0.000 0.000 0.260 24 R C -0.232 176.021 176.300 -0.078 0.000 0.935 24 R CA -0.142 55.929 56.100 -0.048 0.000 1.080 24 R CB 0.841 31.118 30.300 -0.037 0.000 1.155 24 R HN 0.356 nan 8.270 nan 0.000 0.531 25 I N 2.076 122.588 120.570 -0.097 0.000 2.307 25 I HA 0.083 4.253 4.170 -0.000 0.000 0.289 25 I C 1.356 177.361 176.117 -0.187 0.000 1.021 25 I CA -0.196 60.993 61.300 -0.185 0.000 1.224 25 I CB 1.270 39.124 38.000 -0.244 0.000 1.376 25 I HN 0.075 nan 8.210 nan 0.000 0.470 26 L N 5.288 126.401 121.223 -0.182 0.000 2.156 26 L HA 0.155 4.495 4.340 -0.000 0.000 0.208 26 L C 1.122 177.898 176.870 -0.156 0.000 1.095 26 L CA 0.516 55.275 54.840 -0.135 0.000 0.770 26 L CB -0.184 41.812 42.059 -0.106 0.000 0.914 26 L HN 0.798 nan 8.230 nan 0.000 0.439 27 G N -2.160 106.480 108.800 -0.267 0.000 2.328 27 G HA2 0.372 4.332 3.960 -0.000 0.000 0.295 27 G HA3 0.372 4.332 3.960 -0.000 0.000 0.295 27 G C -2.162 172.487 174.900 -0.418 0.000 1.413 27 G CA -0.685 44.260 45.100 -0.258 0.000 0.817 27 G HN -0.171 nan 8.290 nan 0.000 0.546 28 Y N 0.202 120.501 120.300 -0.003 0.000 2.425 28 Y HA 0.584 5.134 4.550 -0.000 0.000 0.344 28 Y C -0.378 175.525 175.900 0.006 0.000 0.969 28 Y CA -0.798 57.303 58.100 0.000 0.000 1.052 28 Y CB 2.606 41.067 38.460 0.003 0.000 1.215 28 Y HN 0.329 nan 8.280 nan 0.000 0.451 29 D N 3.389 123.887 120.400 0.163 0.000 2.342 29 D HA 0.366 5.006 4.640 -0.000 0.000 0.243 29 D C -2.426 173.930 176.300 0.094 0.000 1.019 29 D CA -1.339 52.722 54.000 0.101 0.000 0.864 29 D CB 1.842 42.682 40.800 0.067 0.000 1.315 29 D HN 0.317 nan 8.370 nan 0.000 0.468 30 P HA 0.266 nan 4.420 nan 0.000 0.271 30 P C -0.874 176.461 177.300 0.058 0.000 1.218 30 P CA -0.562 62.573 63.100 0.058 0.000 0.780 30 P CB 0.785 32.513 31.700 0.046 0.000 0.901 31 L N 1.835 123.096 121.223 0.063 0.000 2.409 31 L HA 0.633 4.973 4.340 -0.000 0.000 0.272 31 L C -0.356 176.573 176.870 0.098 0.000 0.980 31 L CA -0.931 53.955 54.840 0.077 0.000 0.826 31 L CB 1.517 43.632 42.059 0.092 0.000 1.268 31 L HN 0.576 nan 8.230 nan 0.000 0.407 32 A N 3.208 126.092 122.820 0.107 0.000 2.498 32 A HA 0.485 4.805 4.320 -0.000 0.000 0.239 32 A C 0.503 178.217 177.584 0.216 0.000 1.068 32 A CA 0.440 52.557 52.037 0.132 0.000 0.766 32 A CB -0.217 18.858 19.000 0.124 0.000 1.003 32 A HN 0.981 nan 8.150 nan 0.000 0.497 33 S N 2.420 118.192 115.700 0.119 0.000 2.603 33 S HA 0.362 4.832 4.470 -0.000 0.000 0.268 33 S C -1.925 172.607 174.600 -0.113 0.000 1.317 33 S CA -0.764 57.444 58.200 0.014 0.000 1.012 33 S CB 0.564 63.754 63.200 -0.017 0.000 0.926 33 S HN 0.445 nan 8.310 nan 0.000 0.539 34 P HA -0.069 nan 4.420 nan 0.000 0.215 34 P C 1.581 178.730 177.300 -0.252 0.000 1.153 34 P CA 1.988 64.653 63.100 -0.725 0.000 0.853 34 P CB -0.248 30.960 31.700 -0.819 0.000 0.788 35 A N -0.884 121.814 122.820 -0.203 0.000 1.933 35 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 35 A C 2.143 179.706 177.584 -0.034 0.000 1.175 35 A CA 1.411 53.380 52.037 -0.113 0.000 0.628 35 A CB -1.643 17.291 19.000 -0.109 0.000 0.814 35 A HN 0.148 nan 8.150 nan 0.000 0.444 36 L N -0.891 120.327 121.223 -0.009 0.000 2.017 36 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 36 L C 2.260 179.156 176.870 0.044 0.000 1.073 36 L CA 1.913 56.770 54.840 0.027 0.000 0.745 36 L CB -0.569 41.516 42.059 0.044 0.000 0.894 36 L HN 0.338 nan 8.230 nan 0.000 0.432 37 L N -0.663 120.606 121.223 0.076 0.000 2.083 37 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 37 L C 2.514 179.424 176.870 0.067 0.000 1.083 37 L CA 1.730 56.631 54.840 0.102 0.000 0.752 37 L CB -0.515 41.676 42.059 0.220 0.000 0.899 37 L HN 0.428 nan 8.230 nan 0.000 0.433 38 Q N -1.666 118.159 119.800 0.042 0.000 2.167 38 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 38 Q C 2.158 178.173 176.000 0.026 0.000 0.970 38 Q CA 1.512 57.332 55.803 0.029 0.000 0.855 38 Q CB -0.079 28.661 28.738 0.004 0.000 0.911 38 Q HN 0.436 nan 8.270 nan 0.000 0.438 39 V N 0.821 120.748 119.914 0.022 0.000 2.379 39 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 39 V C 2.024 178.134 176.094 0.026 0.000 1.044 39 V CA 1.612 63.925 62.300 0.022 0.000 1.036 39 V CB -0.371 31.464 31.823 0.020 0.000 0.664 39 V HN 0.348 nan 8.190 nan 0.000 0.453 40 Q N -0.448 119.370 119.800 0.030 0.000 2.119 40 Q HA 0.053 4.393 4.340 -0.000 0.000 0.201 40 Q C 0.551 176.569 176.000 0.029 0.000 0.972 40 Q CA 1.064 56.884 55.803 0.030 0.000 0.847 40 Q CB 0.159 28.917 28.738 0.034 0.000 0.903 40 Q HN 0.530 nan 8.270 nan 0.000 0.433 41 I N 1.969 122.559 120.570 0.034 0.000 2.750 41 I HA 0.249 4.419 4.170 -0.000 0.000 0.279 41 I C -2.409 173.732 176.117 0.039 0.000 1.206 41 I CA -2.053 59.267 61.300 0.035 0.000 1.101 41 I CB 1.270 39.292 38.000 0.035 0.000 1.431 41 I HN -0.115 nan 8.210 nan 0.000 0.551 42 P HA 0.208 nan 4.420 nan 0.000 0.275 42 P C -0.173 177.150 177.300 0.038 0.000 1.228 42 P CA -0.177 62.943 63.100 0.033 0.000 0.786 42 P CB 1.298 33.014 31.700 0.027 0.000 0.927 43 A N 2.769 125.614 122.820 0.041 0.000 2.425 43 A HA 0.450 4.770 4.320 -0.000 0.000 0.249 43 A C 0.889 178.493 177.584 0.033 0.000 1.084 43 A CA -0.065 51.998 52.037 0.043 0.000 0.781 43 A CB -0.534 18.493 19.000 0.046 0.000 1.019 43 A HN 0.659 nan 8.150 nan 0.000 0.490 44 T N 0.227 114.799 114.554 0.031 0.000 2.849 44 T HA 0.407 4.757 4.350 -0.000 0.000 0.284 44 T C -1.856 172.857 174.700 0.022 0.000 1.004 44 T CA -1.262 60.852 62.100 0.024 0.000 1.021 44 T CB 0.630 69.511 68.868 0.021 0.000 1.013 44 T HN 0.333 nan 8.240 nan 0.000 0.527 45 P HA -0.079 nan 4.420 nan 0.000 0.216 45 P C 1.643 178.952 177.300 0.015 0.000 1.153 45 P CA 1.211 64.321 63.100 0.016 0.000 0.858 45 P CB -0.294 31.415 31.700 0.013 0.000 0.789 46 T N -0.981 113.581 114.554 0.013 0.000 2.746 46 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 46 T C 2.003 176.710 174.700 0.011 0.000 1.039 46 T CA 1.747 63.853 62.100 0.010 0.000 1.142 46 T CB -0.902 67.972 68.868 0.009 0.000 0.866 46 T HN 0.098 nan 8.240 nan 0.000 0.444 47 S N 1.249 116.958 115.700 0.016 0.000 2.359 47 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 47 S C 2.029 176.639 174.600 0.015 0.000 1.035 47 S CA 0.990 59.201 58.200 0.017 0.000 1.018 47 S CB -0.466 62.752 63.200 0.030 0.000 0.876 47 S HN 0.365 nan 8.310 nan 0.000 0.448 48 L N 0.866 122.101 121.223 0.021 0.000 2.093 48 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 48 L C 2.678 179.560 176.870 0.019 0.000 1.085 48 L CA 1.236 56.090 54.840 0.024 0.000 0.755 48 L CB -0.495 41.580 42.059 0.027 0.000 0.904 48 L HN 0.251 nan 8.230 nan 0.000 0.435 49 E N 0.127 120.336 120.200 0.015 0.000 2.106 49 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 49 E C 2.020 178.625 176.600 0.009 0.000 0.984 49 E CA 1.734 58.142 56.400 0.013 0.000 0.806 49 E CB -0.144 29.563 29.700 0.011 0.000 0.750 49 E HN 0.252 nan 8.360 nan 0.000 0.458 50 T N 0.187 114.743 114.554 0.003 0.000 2.708 50 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 50 T C 1.798 176.492 174.700 -0.010 0.000 1.037 50 T CA 1.598 63.695 62.100 -0.005 0.000 1.146 50 T CB -0.547 68.315 68.868 -0.010 0.000 0.865 50 T HN 0.351 nan 8.240 nan 0.000 0.435 51 A N 1.663 124.477 122.820 -0.011 0.000 1.883 51 A HA -0.069 4.250 4.320 -0.000 0.000 0.217 51 A C 2.566 180.157 177.584 0.010 0.000 1.186 51 A CA 2.590 54.617 52.037 -0.017 0.000 0.624 51 A CB -1.156 17.836 19.000 -0.012 0.000 0.822 51 A HN 0.557 nan 8.150 nan 0.000 0.444 52 K N 0.091 120.506 120.400 0.024 0.000 2.026 52 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 52 K C 2.228 178.846 176.600 0.029 0.000 1.048 52 K CA 1.855 58.165 56.287 0.037 0.000 0.929 52 K CB -0.744 31.777 32.500 0.035 0.000 0.713 52 K HN 0.642 nan 8.250 nan 0.000 0.439 53 R N -0.216 120.293 120.500 0.016 0.000 2.081 53 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 53 R C 2.652 178.955 176.300 0.006 0.000 1.131 53 R CA 1.747 57.853 56.100 0.009 0.000 0.960 53 R CB -0.894 29.407 30.300 0.002 0.000 0.856 53 R HN 0.466 nan 8.270 nan 0.000 0.436 54 G N 0.440 109.242 108.800 0.003 0.000 2.422 54 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 54 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 54 G C 1.381 176.294 174.900 0.021 0.000 1.146 54 G CA 0.630 45.730 45.100 0.000 0.000 0.769 54 G HN 0.321 nan 8.290 nan 0.000 0.547 55 R N -0.060 120.466 120.500 0.043 0.000 2.070 55 R HA 0.013 4.353 4.340 -0.000 0.000 0.233 55 R C 2.822 179.144 176.300 0.036 0.000 1.137 55 R CA 1.219 57.367 56.100 0.079 0.000 0.945 55 R CB -0.327 30.046 30.300 0.122 0.000 0.845 55 R HN 0.245 nan 8.270 nan 0.000 0.430 56 R N 0.778 121.291 120.500 0.023 0.000 2.083 56 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 56 R C 2.203 178.489 176.300 -0.023 0.000 1.137 56 R CA 1.695 57.795 56.100 0.000 0.000 0.951 56 R CB -0.213 30.093 30.300 0.009 0.000 0.851 56 R HN 0.413 nan 8.270 nan 0.000 0.434 57 E N 0.193 120.382 120.200 -0.018 0.000 2.072 57 E HA -0.142 4.207 4.350 -0.000 0.000 0.191 57 E C 2.057 178.626 176.600 -0.052 0.000 0.985 57 E CA 1.012 57.393 56.400 -0.033 0.000 0.801 57 E CB -0.080 29.604 29.700 -0.028 0.000 0.750 57 E HN 0.349 nan 8.360 nan 0.000 0.452 58 A N 1.372 124.167 122.820 -0.042 0.000 1.877 58 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 58 A C 2.190 179.712 177.584 -0.103 0.000 1.186 58 A CA 1.092 53.094 52.037 -0.058 0.000 0.620 58 A CB -0.635 18.379 19.000 0.023 0.000 0.822 58 A HN 0.127 nan 8.150 nan 0.000 0.443 59 I N 0.035 120.530 120.570 -0.126 0.000 2.163 59 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 59 I C 1.884 177.897 176.117 -0.174 0.000 1.085 59 I CA 1.716 62.857 61.300 -0.265 0.000 1.347 59 I CB -0.502 37.283 38.000 -0.359 0.000 1.044 59 I HN 0.251 nan 8.210 nan 0.000 0.408 60 D N 0.730 121.065 120.400 -0.108 0.000 2.178 60 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 60 D C 2.189 178.445 176.300 -0.073 0.000 0.980 60 D CA 1.319 55.276 54.000 -0.071 0.000 0.842 60 D CB -0.139 40.633 40.800 -0.047 0.000 0.948 60 D HN 0.365 nan 8.370 nan 0.000 0.472 61 I N 0.926 121.439 120.570 -0.094 0.000 2.235 61 I HA -0.154 4.016 4.170 -0.000 0.000 0.241 61 I C 2.439 178.480 176.117 -0.125 0.000 1.085 61 I CA 0.609 61.848 61.300 -0.103 0.000 1.378 61 I CB -0.231 37.699 38.000 -0.118 0.000 1.076 61 I HN -0.005 nan 8.210 nan 0.000 0.415 62 I N -0.843 119.622 120.570 -0.175 0.000 2.614 62 I HA -0.156 4.014 4.170 -0.000 0.000 0.258 62 I C 2.070 178.141 176.117 -0.078 0.000 1.189 62 I CA 1.657 62.838 61.300 -0.198 0.000 1.462 62 I CB -0.770 37.035 38.000 -0.326 0.000 1.092 62 I HN 0.238 nan 8.210 nan 0.000 0.442 63 T N -2.283 112.239 114.554 -0.054 0.000 3.122 63 T HA 0.467 4.817 4.350 -0.000 0.000 0.250 63 T C 1.475 176.173 174.700 -0.003 0.000 1.067 63 T CA 0.230 62.330 62.100 0.001 0.000 0.966 63 T CB 0.108 68.990 68.868 0.022 0.000 1.002 63 T HN 0.727 nan 8.240 nan 0.000 0.542 64 G N 1.770 110.557 108.800 -0.023 0.000 2.162 64 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 64 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 64 G C 0.796 175.689 174.900 -0.013 0.000 0.976 64 G CA 0.509 45.600 45.100 -0.015 0.000 0.655 64 G HN 0.573 nan 8.290 nan 0.000 0.533 65 K N -0.440 119.950 120.400 -0.017 0.000 2.228 65 K HA 0.098 4.418 4.320 -0.000 0.000 0.202 65 K C 0.615 177.205 176.600 -0.017 0.000 1.051 65 K CA 1.005 57.285 56.287 -0.013 0.000 0.960 65 K CB 0.154 32.647 32.500 -0.012 0.000 0.743 65 K HN 0.392 nan 8.250 nan 0.000 0.458 66 D N 0.205 120.589 120.400 -0.026 0.000 2.498 66 D HA 0.015 4.655 4.640 -0.000 0.000 0.247 66 D C -0.629 175.654 176.300 -0.030 0.000 1.070 66 D CA -0.728 53.256 54.000 -0.027 0.000 0.842 66 D CB 1.538 42.317 40.800 -0.034 0.000 1.361 66 D HN -0.007 nan 8.370 nan 0.000 0.484 67 D N 1.808 122.194 120.400 -0.023 0.000 2.328 67 D HA 0.029 4.669 4.640 -0.000 0.000 0.221 67 D C 0.262 176.547 176.300 -0.025 0.000 1.072 67 D CA -0.137 53.850 54.000 -0.022 0.000 0.850 67 D CB 0.016 40.808 40.800 -0.014 0.000 0.922 67 D HN 0.143 nan 8.370 nan 0.000 0.516 68 R N -0.045 120.436 120.500 -0.031 0.000 2.707 68 R HA 0.433 4.773 4.340 -0.000 0.000 0.270 68 R C -0.298 175.973 176.300 -0.048 0.000 1.083 68 R CA -0.592 55.487 56.100 -0.036 0.000 1.182 68 R CB 1.181 31.459 30.300 -0.037 0.000 1.084 68 R HN -0.059 nan 8.270 nan 0.000 0.528 69 V N 2.893 122.778 119.914 -0.049 0.000 2.481 69 V HA 0.140 4.260 4.120 -0.000 0.000 0.286 69 V C -0.239 175.803 176.094 -0.086 0.000 1.042 69 V CA -0.736 61.525 62.300 -0.065 0.000 0.928 69 V CB 1.503 33.298 31.823 -0.047 0.000 0.986 69 V HN 0.422 nan 8.190 nan 0.000 0.462 70 L N 6.910 128.060 121.223 -0.121 0.000 2.319 70 L HA 0.495 4.835 4.340 -0.000 0.000 0.280 70 L C -0.349 176.424 176.870 -0.161 0.000 1.099 70 L CA 0.557 55.308 54.840 -0.147 0.000 0.828 70 L CB 1.159 43.097 42.059 -0.202 0.000 1.150 70 L HN 0.437 nan 8.230 nan 0.000 0.442 71 V N 6.817 126.642 119.914 -0.148 0.000 2.444 71 V HA 0.427 4.547 4.120 -0.000 0.000 0.294 71 V C -0.203 175.793 176.094 -0.163 0.000 1.022 71 V CA -0.624 61.581 62.300 -0.158 0.000 0.850 71 V CB 1.552 33.303 31.823 -0.119 0.000 0.992 71 V HN 0.501 nan 8.190 nan 0.000 0.426 72 I N 5.868 126.317 120.570 -0.203 0.000 2.306 72 I HA 0.514 4.684 4.170 -0.000 0.000 0.288 72 I C -0.220 175.839 176.117 -0.096 0.000 1.036 72 I CA -0.387 60.809 61.300 -0.173 0.000 1.221 72 I CB 1.175 38.994 38.000 -0.301 0.000 1.385 72 I HN 0.380 nan 8.210 nan 0.000 0.472 73 V N 5.862 125.761 119.914 -0.024 0.000 2.686 73 V HA 1.008 5.128 4.120 -0.000 0.000 0.306 73 V C -0.152 176.003 176.094 0.102 0.000 1.065 73 V CA 0.298 62.608 62.300 0.018 0.000 0.894 73 V CB 1.703 33.545 31.823 0.032 0.000 1.004 73 V HN 1.043 nan 8.190 nan 0.000 0.424 74 G N 5.904 114.718 108.800 0.024 0.000 2.345 74 G HA2 0.300 4.260 3.960 -0.000 0.000 0.285 74 G HA3 0.300 4.260 3.960 -0.000 0.000 0.285 74 G C -3.539 171.204 174.900 -0.261 0.000 1.297 74 G CA -0.492 44.526 45.100 -0.136 0.000 0.875 74 G HN 0.654 nan 8.290 nan 0.000 0.506 75 P HA 0.209 nan 4.420 nan 0.000 0.268 75 P C 1.251 178.441 177.300 -0.183 0.000 1.208 75 P CA -0.000 62.946 63.100 -0.255 0.000 0.777 75 P CB 0.951 32.511 31.700 -0.232 0.000 0.875 76 C N 1.580 120.808 119.300 -0.120 0.000 2.413 76 C HA -0.049 4.411 4.460 -0.000 0.000 0.276 76 C C 0.984 175.976 174.990 0.003 0.000 1.248 76 C CA 1.815 60.788 59.018 -0.075 0.000 1.742 76 C CB -1.393 26.349 27.740 0.002 0.000 2.017 76 C HN 0.749 nan 8.230 nan 0.000 0.481 77 S N -0.277 115.480 115.700 0.094 0.000 2.556 77 S HA 0.683 5.153 4.470 -0.000 0.000 0.271 77 S C -1.174 173.561 174.600 0.225 0.000 1.135 77 S CA -0.781 57.551 58.200 0.220 0.000 0.858 77 S CB 1.133 64.548 63.200 0.358 0.000 1.114 77 S HN 0.194 nan 8.310 nan 0.000 0.468 78 I N 3.925 124.644 120.570 0.248 0.000 2.315 78 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 78 I C 1.048 177.367 176.117 0.338 0.000 1.006 78 I CA -0.307 61.103 61.300 0.183 0.000 1.265 78 I CB 0.663 38.751 38.000 0.146 0.000 1.387 78 I HN 1.069 nan 8.210 nan 0.000 0.475 79 H N 2.836 122.007 119.070 0.168 0.000 3.058 79 H HA 0.305 4.861 4.556 -0.000 0.000 0.266 79 H C -0.807 174.544 175.328 0.039 0.000 1.135 79 H CA -0.243 55.885 56.048 0.132 0.000 1.174 79 H CB 1.262 30.953 29.762 -0.119 0.000 1.581 79 H HN 0.499 nan 8.280 nan 0.000 0.553 80 D N 1.085 121.308 120.400 -0.295 0.000 2.478 80 D HA 0.126 4.766 4.640 -0.000 0.000 0.240 80 D C 0.473 176.697 176.300 -0.127 0.000 1.364 80 D CA -0.540 53.309 54.000 -0.250 0.000 0.987 80 D CB 1.439 41.936 40.800 -0.505 0.000 1.328 80 D HN -0.002 nan 8.370 nan 0.000 0.584 81 L N 3.037 124.241 121.223 -0.032 0.000 2.131 81 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 81 L C 2.211 179.089 176.870 0.013 0.000 1.092 81 L CA 1.444 56.287 54.840 0.005 0.000 0.759 81 L CB -0.326 41.749 42.059 0.026 0.000 0.903 81 L HN 0.618 nan 8.230 nan 0.000 0.435 82 E N -0.418 119.800 120.200 0.030 0.000 2.072 82 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 82 E C 2.189 178.852 176.600 0.105 0.000 0.982 82 E CA 1.003 57.450 56.400 0.078 0.000 0.803 82 E CB 0.024 29.791 29.700 0.112 0.000 0.755 82 E HN 0.426 nan 8.360 nan 0.000 0.453 83 A N 1.320 124.165 122.820 0.041 0.000 1.933 83 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 83 A C 2.371 179.884 177.584 -0.119 0.000 1.175 83 A CA 1.744 53.663 52.037 -0.198 0.000 0.628 83 A CB -0.651 17.971 19.000 -0.629 0.000 0.814 83 A HN 0.407 nan 8.150 nan 0.000 0.444 84 A N -1.111 121.662 122.820 -0.079 0.000 1.933 84 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 84 A C 2.137 179.754 177.584 0.055 0.000 1.175 84 A CA 2.017 54.047 52.037 -0.011 0.000 0.628 84 A CB -0.455 18.547 19.000 0.003 0.000 0.814 84 A HN 0.509 nan 8.150 nan 0.000 0.444 85 Q N -0.131 119.693 119.800 0.041 0.000 2.119 85 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 85 Q C 1.949 177.957 176.000 0.014 0.000 0.972 85 Q CA 2.073 57.898 55.803 0.035 0.000 0.847 85 Q CB -0.266 28.491 28.738 0.032 0.000 0.903 85 Q HN 0.797 nan 8.270 nan 0.000 0.433 86 E N -1.422 118.795 120.200 0.028 0.000 2.047 86 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 86 E C 1.777 178.313 176.600 -0.107 0.000 0.987 86 E CA 1.063 57.457 56.400 -0.011 0.000 0.799 86 E CB -0.361 29.391 29.700 0.087 0.000 0.752 86 E HN 0.533 nan 8.360 nan 0.000 0.449 87 Y N 0.736 120.931 120.300 -0.175 0.000 2.165 87 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 87 Y C 2.113 177.880 175.900 -0.221 0.000 1.155 87 Y CA 2.020 59.977 58.100 -0.238 0.000 1.164 87 Y CB -0.499 37.876 38.460 -0.141 0.000 0.978 87 Y HN 0.180 nan 8.280 nan 0.000 0.513 88 A N 0.107 122.925 122.820 -0.003 0.000 1.902 88 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 88 A C 2.271 179.769 177.584 -0.142 0.000 1.181 88 A CA 1.852 53.870 52.037 -0.032 0.000 0.623 88 A CB -1.138 17.884 19.000 0.035 0.000 0.818 88 A HN 0.563 nan 8.150 nan 0.000 0.443 89 L N -1.032 120.099 121.223 -0.153 0.000 2.083 89 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 89 L C 2.888 179.615 176.870 -0.238 0.000 1.083 89 L CA 1.318 56.066 54.840 -0.152 0.000 0.752 89 L CB -0.411 41.577 42.059 -0.119 0.000 0.899 89 L HN 0.364 nan 8.230 nan 0.000 0.433 90 R N -0.487 119.746 120.500 -0.445 0.000 2.073 90 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 90 R C 2.208 178.249 176.300 -0.432 0.000 1.134 90 R CA 1.294 56.995 56.100 -0.665 0.000 0.952 90 R CB -0.649 28.730 30.300 -1.536 0.000 0.850 90 R HN 0.168 nan 8.270 nan 0.000 0.433 91 L N 1.644 122.585 121.223 -0.469 0.000 2.131 91 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 91 L C 2.205 179.068 176.870 -0.011 0.000 1.092 91 L CA 1.783 56.581 54.840 -0.071 0.000 0.759 91 L CB -0.373 41.613 42.059 -0.122 0.000 0.903 91 L HN -0.063 nan 8.230 nan 0.000 0.435 92 K N 0.170 120.533 120.400 -0.062 0.000 2.057 92 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 92 K C 2.219 178.812 176.600 -0.012 0.000 1.050 92 K CA 1.812 58.082 56.287 -0.028 0.000 0.935 92 K CB -0.299 32.178 32.500 -0.037 0.000 0.715 92 K HN 0.316 nan 8.250 nan 0.000 0.439 93 K N 0.164 120.552 120.400 -0.020 0.000 2.057 93 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 93 K C 2.078 178.703 176.600 0.042 0.000 1.049 93 K CA 1.388 57.678 56.287 0.005 0.000 0.931 93 K CB -0.225 32.271 32.500 -0.007 0.000 0.714 93 K HN 0.227 nan 8.250 nan 0.000 0.440 94 L N 0.795 122.073 121.223 0.092 0.000 2.083 94 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 94 L C 2.131 179.029 176.870 0.048 0.000 1.083 94 L CA 1.401 56.302 54.840 0.102 0.000 0.752 94 L CB -0.273 41.898 42.059 0.187 0.000 0.899 94 L HN 0.289 nan 8.230 nan 0.000 0.433 95 S N -0.156 115.568 115.700 0.039 0.000 2.368 95 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 95 S C 1.426 176.030 174.600 0.007 0.000 1.030 95 S CA 1.468 59.677 58.200 0.015 0.000 0.999 95 S CB -0.282 62.923 63.200 0.009 0.000 0.844 95 S HN 0.487 nan 8.310 nan 0.000 0.459 96 D N 1.016 121.421 120.400 0.008 0.000 2.144 96 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 96 D C 1.953 178.256 176.300 0.004 0.000 0.984 96 D CA 0.880 54.882 54.000 0.003 0.000 0.834 96 D CB -0.360 40.441 40.800 0.002 0.000 0.955 96 D HN 0.544 nan 8.370 nan 0.000 0.465 97 E N 0.093 120.299 120.200 0.010 0.000 2.077 97 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 97 E C 1.444 178.044 176.600 0.001 0.000 0.989 97 E CA 0.735 57.139 56.400 0.007 0.000 0.800 97 E CB 0.056 29.764 29.700 0.014 0.000 0.746 97 E HN 0.251 nan 8.360 nan 0.000 0.452 98 L N 0.722 121.944 121.223 -0.001 0.000 2.769 98 L HA 0.154 4.494 4.340 -0.000 0.000 0.240 98 L C 1.887 178.751 176.870 -0.011 0.000 1.163 98 L CA -0.122 54.713 54.840 -0.009 0.000 0.962 98 L CB 0.154 42.205 42.059 -0.014 0.000 1.258 98 L HN 0.069 nan 8.230 nan 0.000 0.513 99 K N 0.178 120.572 120.400 -0.009 0.000 2.362 99 K HA -0.044 4.276 4.320 -0.000 0.000 0.200 99 K C 1.781 178.374 176.600 -0.013 0.000 1.046 99 K CA 1.262 57.541 56.287 -0.012 0.000 0.952 99 K CB -0.318 32.176 32.500 -0.009 0.000 0.753 99 K HN 0.182 nan 8.250 nan 0.000 0.466 100 G N 1.136 109.930 108.800 -0.011 0.000 2.471 100 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 100 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 100 G C 0.780 175.672 174.900 -0.014 0.000 1.125 100 G CA 0.773 45.867 45.100 -0.012 0.000 0.775 100 G HN 0.356 nan 8.290 nan 0.000 0.548 101 D N -0.905 119.486 120.400 -0.016 0.000 2.469 101 D HA 0.202 4.842 4.640 -0.000 0.000 0.240 101 D C 0.677 176.962 176.300 -0.025 0.000 1.087 101 D CA 0.133 54.122 54.000 -0.019 0.000 0.876 101 D CB 0.934 41.724 40.800 -0.016 0.000 1.160 101 D HN 0.201 nan 8.370 nan 0.000 0.497 102 L N 0.400 121.606 121.223 -0.028 0.000 2.401 102 L HA 0.420 4.760 4.340 -0.000 0.000 0.266 102 L C -0.351 176.496 176.870 -0.038 0.000 0.991 102 L CA -0.707 54.111 54.840 -0.037 0.000 0.818 102 L CB 2.646 44.682 42.059 -0.037 0.000 1.321 102 L HN -0.245 nan 8.230 nan 0.000 0.413 103 S N 3.204 118.874 115.700 -0.050 0.000 2.448 103 S HA 0.635 5.105 4.470 -0.000 0.000 0.320 103 S C -0.608 173.958 174.600 -0.056 0.000 1.071 103 S CA -0.444 57.727 58.200 -0.048 0.000 1.113 103 S CB 0.238 63.406 63.200 -0.054 0.000 0.972 103 S HN 0.432 nan 8.310 nan 0.000 0.465 104 I N 5.993 126.539 120.570 -0.040 0.000 2.354 104 I HA 0.475 4.645 4.170 -0.000 0.000 0.292 104 I C -0.425 175.676 176.117 -0.027 0.000 0.989 104 I CA -0.557 60.722 61.300 -0.034 0.000 1.188 104 I CB 1.448 39.442 38.000 -0.010 0.000 1.342 104 I HN 0.517 nan 8.210 nan 0.000 0.457 105 I N 6.508 127.056 120.570 -0.037 0.000 2.465 105 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 105 I C -0.163 175.963 176.117 0.014 0.000 1.014 105 I CA -0.669 60.618 61.300 -0.022 0.000 1.093 105 I CB 2.060 40.035 38.000 -0.041 0.000 1.267 105 I HN 0.567 nan 8.210 nan 0.000 0.431 106 M N 5.900 125.525 119.600 0.042 0.000 2.200 106 M HA 0.294 4.774 4.480 -0.000 0.000 0.355 106 M C -0.057 176.306 176.300 0.105 0.000 1.283 106 M CA -0.121 55.238 55.300 0.098 0.000 1.124 106 M CB 0.450 33.119 32.600 0.115 0.000 1.625 106 M HN 0.467 nan 8.290 nan 0.000 0.463 107 R N 3.973 124.545 120.500 0.120 0.000 2.399 107 R HA 0.237 4.577 4.340 -0.000 0.000 0.324 107 R C -0.467 175.953 176.300 0.199 0.000 1.030 107 R CA 0.067 56.282 56.100 0.193 0.000 0.984 107 R CB 0.137 30.399 30.300 -0.064 0.000 0.961 107 R HN 0.729 nan 8.270 nan 0.000 0.433 108 A N 4.813 127.817 122.820 0.306 0.000 3.204 108 A HA 0.216 4.536 4.320 -0.000 0.000 0.327 108 A C -1.155 176.682 177.584 0.423 0.000 0.998 108 A CA -0.569 51.631 52.037 0.271 0.000 0.891 108 A CB 0.256 19.327 19.000 0.119 0.000 1.061 108 A HN 0.567 nan 8.150 nan 0.000 0.478 109 Y N 0.765 121.143 120.300 0.130 0.000 2.393 109 Y HA 0.274 4.824 4.550 -0.000 0.000 0.338 109 Y C 1.100 177.052 175.900 0.086 0.000 1.029 109 Y CA -0.378 57.789 58.100 0.113 0.000 1.239 109 Y CB 0.925 39.433 38.460 0.080 0.000 1.170 109 Y HN 0.493 nan 8.280 nan 0.000 0.515 110 L N 1.993 123.285 121.223 0.114 0.000 2.590 110 L HA 0.235 4.575 4.340 -0.000 0.000 0.227 110 L C -0.058 176.744 176.870 -0.114 0.000 1.099 110 L CA 0.488 55.323 54.840 -0.009 0.000 0.872 110 L CB 0.232 42.238 42.059 -0.088 0.000 1.088 110 L HN 0.502 nan 8.230 nan 0.000 0.479 111 E N 0.694 120.840 120.200 -0.089 0.000 2.263 111 E HA 0.378 4.728 4.350 -0.000 0.000 0.268 111 E C -1.052 175.502 176.600 -0.077 0.000 0.884 111 E CA -0.697 55.625 56.400 -0.131 0.000 0.766 111 E CB 2.020 31.656 29.700 -0.106 0.000 1.196 111 E HN -0.166 nan 8.360 nan 0.000 0.416 112 K N 2.992 123.320 120.400 -0.121 0.000 2.413 112 K HA 0.394 4.714 4.320 -0.000 0.000 0.257 112 K C -2.623 173.954 176.600 -0.038 0.000 0.946 112 K CA -2.407 53.853 56.287 -0.045 0.000 0.823 112 K CB 1.720 34.190 32.500 -0.051 0.000 1.109 112 K HN 0.334 nan 8.250 nan 0.000 0.427 113 P HA 0.282 nan 4.420 nan 0.000 0.287 113 P C -0.479 176.826 177.300 0.008 0.000 1.294 113 P CA -0.565 62.526 63.100 -0.015 0.000 0.776 113 P CB 0.845 32.528 31.700 -0.030 0.000 0.889 114 R N 2.093 122.599 120.500 0.010 0.000 2.598 114 R HA 0.348 4.688 4.340 -0.000 0.000 0.279 114 R C 1.484 177.799 176.300 0.025 0.000 0.984 114 R CA -0.624 55.494 56.100 0.030 0.000 0.999 114 R CB -0.290 30.034 30.300 0.040 0.000 1.114 114 R HN 0.376 nan 8.270 nan 0.000 0.493 115 T N 0.538 115.113 114.554 0.034 0.000 2.708 115 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 115 T C 1.358 176.072 174.700 0.023 0.000 1.037 115 T CA 2.477 64.594 62.100 0.028 0.000 1.146 115 T CB 0.132 69.022 68.868 0.036 0.000 0.865 115 T HN 0.801 nan 8.240 nan 0.000 0.435 116 T N -0.679 113.892 114.554 0.028 0.000 3.463 116 T HA 0.475 4.825 4.350 -0.000 0.000 0.203 116 T C 0.556 175.272 174.700 0.028 0.000 0.955 116 T CA 0.218 62.333 62.100 0.024 0.000 1.230 116 T CB -0.263 68.620 68.868 0.024 0.000 1.392 116 T HN 0.265 nan 8.240 nan 0.000 0.361 117 V N -1.304 118.633 119.914 0.039 0.000 3.126 117 V HA 0.973 5.093 4.120 -0.000 0.000 0.314 117 V C 0.010 176.149 176.094 0.075 0.000 1.138 117 V CA -0.255 62.076 62.300 0.053 0.000 1.034 117 V CB 0.939 32.794 31.823 0.053 0.000 1.075 117 V HN 1.483 nan 8.190 nan 0.000 0.442 118 G N -0.865 107.998 108.800 0.105 0.000 2.352 118 G HA2 0.264 4.224 3.960 -0.000 0.000 0.302 118 G HA3 0.264 4.224 3.960 -0.000 0.000 0.302 118 G C -1.818 173.205 174.900 0.206 0.000 1.370 118 G CA -0.397 44.791 45.100 0.146 0.000 0.918 118 G HN 1.758 nan 8.290 nan 0.000 0.610 119 W N 1.553 122.876 121.300 0.038 0.000 2.347 119 W HA 0.457 5.117 4.660 -0.000 0.000 0.333 119 W C 1.162 177.712 176.519 0.052 0.000 1.383 119 W CA 0.323 57.689 57.345 0.035 0.000 1.283 119 W CB 0.633 30.088 29.460 -0.008 0.000 1.253 119 W HN 0.504 nan 8.180 nan 0.000 0.563 120 K N 4.700 124.858 120.400 -0.404 0.000 2.374 120 K HA 0.367 4.687 4.320 -0.000 0.000 0.196 120 K C 0.785 176.925 176.600 -0.767 0.000 1.023 120 K CA 0.574 56.613 56.287 -0.413 0.000 1.103 120 K CB 0.257 32.642 32.500 -0.192 0.000 0.848 120 K HN 0.727 nan 8.250 nan 0.000 0.528 121 G N 0.598 108.361 108.800 -1.728 0.000 2.343 121 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.562 121 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.562 121 G C -0.184 174.193 174.900 -0.872 0.000 1.269 121 G CA -0.612 43.458 45.100 -1.717 0.000 1.011 121 G HN -0.005 nan 8.290 nan 0.000 0.498 122 L N 0.368 121.423 121.223 -0.281 0.000 2.083 122 L HA 0.236 4.576 4.340 -0.000 0.000 0.209 122 L C 2.723 179.576 176.870 -0.029 0.000 1.083 122 L CA 2.373 57.254 54.840 0.067 0.000 0.752 122 L CB -0.633 41.479 42.059 0.088 0.000 0.899 122 L HN 0.615 nan 8.230 nan 0.000 0.433 123 I N -0.618 119.878 120.570 -0.124 0.000 2.233 123 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 123 I C 2.367 178.436 176.117 -0.080 0.000 1.093 123 I CA 1.480 62.705 61.300 -0.125 0.000 1.380 123 I CB -0.486 37.414 38.000 -0.167 0.000 1.067 123 I HN 0.426 nan 8.210 nan 0.000 0.413 124 N N 0.153 118.793 118.700 -0.100 0.000 2.244 124 N HA -0.169 4.571 4.740 -0.000 0.000 0.183 124 N C 0.061 175.636 175.510 0.108 0.000 1.016 124 N CA 1.301 54.351 53.050 0.000 0.000 0.866 124 N CB 0.317 38.785 38.487 -0.033 0.000 0.980 124 N HN 0.211 nan 8.380 nan 0.000 0.430 125 D N -1.055 119.375 120.400 0.050 0.000 2.934 125 D HA 0.188 4.828 4.640 -0.000 0.000 0.249 125 D C -2.070 174.369 176.300 0.232 0.000 1.293 125 D CA -1.190 52.851 54.000 0.067 0.000 0.812 125 D CB 1.037 41.818 40.800 -0.032 0.000 1.439 125 D HN 0.037 nan 8.370 nan 0.000 0.555 126 P HA -0.087 nan 4.420 nan 0.000 0.219 126 P C 0.522 177.896 177.300 0.122 0.000 1.146 126 P CA 0.884 64.081 63.100 0.162 0.000 0.808 126 P CB 0.481 32.223 31.700 0.071 0.000 0.779 127 D N -0.344 120.084 120.400 0.047 0.000 2.363 127 D HA 0.007 4.647 4.640 -0.000 0.000 0.220 127 D C 0.710 176.971 176.300 -0.065 0.000 0.994 127 D CA 0.310 54.303 54.000 -0.013 0.000 0.890 127 D CB 0.001 40.778 40.800 -0.039 0.000 0.906 127 D HN -0.062 nan 8.370 nan 0.000 0.530 128 V N 1.636 121.523 119.914 -0.045 0.000 5.325 128 V HA -0.301 3.819 4.120 -0.000 0.000 0.291 128 V C 0.577 176.549 176.094 -0.202 0.000 0.541 128 V CA 1.535 63.699 62.300 -0.226 0.000 0.687 128 V CB -2.732 28.765 31.823 -0.543 0.000 0.491 128 V HN 0.624 nan 8.190 nan 0.000 1.145 129 N N -1.313 117.285 118.700 -0.170 0.000 2.286 129 N HA 0.218 4.958 4.740 -0.000 0.000 0.245 129 N C 0.189 175.580 175.510 -0.200 0.000 1.363 129 N CA -0.095 52.863 53.050 -0.154 0.000 0.822 129 N CB 0.352 38.773 38.487 -0.111 0.000 1.345 129 N HN 0.519 nan 8.380 nan 0.000 0.494 130 N N -0.022 118.454 118.700 -0.373 0.000 2.735 130 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 130 N C 0.258 175.475 175.510 -0.487 0.000 1.083 130 N CA 1.244 53.937 53.050 -0.594 0.000 0.703 130 N CB -1.119 37.323 38.487 -0.075 0.000 1.005 130 N HN 0.694 nan 8.380 nan 0.000 0.550 131 T N -4.438 109.813 114.554 -0.506 0.000 2.990 131 T HA 0.199 4.549 4.350 -0.000 0.000 0.250 131 T C 0.529 175.236 174.700 0.013 0.000 1.041 131 T CA 0.081 62.101 62.100 -0.133 0.000 1.010 131 T CB -0.066 68.765 68.868 -0.061 0.000 1.003 131 T HN 0.300 nan 8.240 nan 0.000 0.499 132 F N 1.503 121.476 119.950 0.039 0.000 3.040 132 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 132 F C 0.347 176.152 175.800 0.009 0.000 0.948 132 F CA -0.134 57.880 58.000 0.022 0.000 1.022 132 F CB -2.472 36.534 39.000 0.010 0.000 1.023 132 F HN 0.268 nan 8.300 nan 0.000 0.742 133 N N 2.028 120.782 118.700 0.090 0.000 2.895 133 N HA 0.232 4.972 4.740 -0.000 0.000 0.277 133 N C 1.101 176.633 175.510 0.037 0.000 1.185 133 N CA 0.142 53.227 53.050 0.058 0.000 1.106 133 N CB 0.004 38.508 38.487 0.028 0.000 1.422 133 N HN 0.552 nan 8.380 nan 0.000 0.521 134 I N 1.000 121.595 120.570 0.042 0.000 2.315 134 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 134 I C 1.856 177.937 176.117 -0.060 0.000 1.117 134 I CA 0.536 61.830 61.300 -0.010 0.000 1.404 134 I CB -0.054 37.941 38.000 -0.009 0.000 1.071 134 I HN 0.426 nan 8.210 nan 0.000 0.419 135 N N 1.103 119.782 118.700 -0.034 0.000 2.104 135 N HA -0.238 4.502 4.740 -0.000 0.000 0.190 135 N C 1.855 177.337 175.510 -0.047 0.000 1.024 135 N CA 1.311 54.334 53.050 -0.046 0.000 0.853 135 N CB -0.232 38.251 38.487 -0.007 0.000 1.008 135 N HN 0.394 nan 8.380 nan 0.000 0.424 136 K N 0.726 121.112 120.400 -0.023 0.000 2.097 136 K HA -0.076 4.243 4.320 -0.000 0.000 0.206 136 K C 2.022 178.601 176.600 -0.035 0.000 1.049 136 K CA 1.351 57.627 56.287 -0.019 0.000 0.933 136 K CB -0.277 32.221 32.500 -0.002 0.000 0.717 136 K HN 0.110 nan 8.250 nan 0.000 0.442 137 G N 1.406 110.180 108.800 -0.044 0.000 2.418 137 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 137 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 137 G C 1.483 176.308 174.900 -0.124 0.000 1.158 137 G CA 0.713 45.776 45.100 -0.061 0.000 0.771 137 G HN 0.215 nan 8.290 nan 0.000 0.545 138 L N -0.220 120.900 121.223 -0.173 0.000 2.056 138 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 138 L C 3.159 179.935 176.870 -0.156 0.000 1.078 138 L CA 1.143 55.834 54.840 -0.248 0.000 0.749 138 L CB -0.438 41.373 42.059 -0.414 0.000 0.901 138 L HN 0.259 nan 8.230 nan 0.000 0.433 139 Q N -0.601 119.143 119.800 -0.094 0.000 2.050 139 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 139 Q C 2.438 178.408 176.000 -0.051 0.000 0.980 139 Q CA 1.897 57.672 55.803 -0.048 0.000 0.840 139 Q CB -0.143 28.582 28.738 -0.022 0.000 0.898 139 Q HN 0.400 nan 8.270 nan 0.000 0.424 140 S N 0.689 116.357 115.700 -0.054 0.000 2.368 140 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 140 S C 2.062 176.616 174.600 -0.077 0.000 1.030 140 S CA 0.980 59.156 58.200 -0.039 0.000 0.999 140 S CB -0.337 62.852 63.200 -0.017 0.000 0.844 140 S HN 0.504 nan 8.310 nan 0.000 0.459 141 A N 1.792 124.518 122.820 -0.156 0.000 1.877 141 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 141 A C 2.100 179.454 177.584 -0.384 0.000 1.186 141 A CA 1.763 53.605 52.037 -0.324 0.000 0.620 141 A CB -0.550 18.203 19.000 -0.411 0.000 0.822 141 A HN 0.439 nan 8.150 nan 0.000 0.443 142 R N -1.096 119.269 120.500 -0.225 0.000 2.090 142 R HA -0.155 4.185 4.340 -0.000 0.000 0.228 142 R C 2.383 178.686 176.300 0.005 0.000 1.110 142 R CA 1.644 57.681 56.100 -0.105 0.000 0.973 142 R CB -0.232 30.053 30.300 -0.024 0.000 0.869 142 R HN 0.539 nan 8.270 nan 0.000 0.440 143 Q N 0.678 120.477 119.800 -0.002 0.000 2.084 143 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 143 Q C 1.934 177.976 176.000 0.071 0.000 0.978 143 Q CA 1.617 57.441 55.803 0.034 0.000 0.844 143 Q CB -0.358 28.392 28.738 0.020 0.000 0.898 143 Q HN 0.370 nan 8.270 nan 0.000 0.426 144 L N -0.528 120.737 121.223 0.070 0.000 1.989 144 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 144 L C 1.880 178.920 176.870 0.284 0.000 1.071 144 L CA 1.850 56.778 54.840 0.147 0.000 0.749 144 L CB -0.783 41.363 42.059 0.145 0.000 0.890 144 L HN 0.230 nan 8.230 nan 0.000 0.431 145 F N -0.769 119.190 119.950 0.015 0.000 2.171 145 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 145 F C 2.508 178.315 175.800 0.012 0.000 1.090 145 F CA 1.208 59.215 58.000 0.012 0.000 1.293 145 F CB -1.333 37.670 39.000 0.005 0.000 1.013 145 F HN -0.050 nan 8.300 nan 0.000 0.486 146 V N 0.294 120.331 119.914 0.205 0.000 2.307 146 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 146 V C 2.217 178.360 176.094 0.081 0.000 1.045 146 V CA 1.808 64.175 62.300 0.112 0.000 1.024 146 V CB -0.688 31.186 31.823 0.085 0.000 0.651 146 V HN 0.258 nan 8.190 nan 0.000 0.449 147 N N 0.397 119.149 118.700 0.086 0.000 2.104 147 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 147 N C 1.757 177.297 175.510 0.049 0.000 1.024 147 N CA 1.510 54.596 53.050 0.061 0.000 0.853 147 N CB -0.473 38.051 38.487 0.062 0.000 1.008 147 N HN 0.406 nan 8.380 nan 0.000 0.424 148 L N 0.332 121.591 121.223 0.060 0.000 2.044 148 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 148 L C 2.425 179.298 176.870 0.005 0.000 1.075 148 L CA 1.577 56.436 54.840 0.031 0.000 0.747 148 L CB -1.109 40.966 42.059 0.027 0.000 0.903 148 L HN 0.290 nan 8.230 nan 0.000 0.435 149 T N -3.616 110.937 114.554 -0.002 0.000 2.962 149 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 149 T C 1.608 176.309 174.700 0.002 0.000 1.088 149 T CA 1.203 63.295 62.100 -0.014 0.000 1.127 149 T CB -0.576 68.279 68.868 -0.022 0.000 0.883 149 T HN 0.343 nan 8.240 nan 0.000 0.493 150 N N 1.587 120.295 118.700 0.014 0.000 2.459 150 N HA -0.032 4.708 4.740 -0.000 0.000 0.181 150 N C 1.711 177.225 175.510 0.007 0.000 1.046 150 N CA 1.108 54.166 53.050 0.014 0.000 0.904 150 N CB -0.149 38.351 38.487 0.021 0.000 0.964 150 N HN 0.777 nan 8.380 nan 0.000 0.444 151 I N -3.900 116.671 120.570 0.003 0.000 3.812 151 I HA 0.398 4.568 4.170 -0.000 0.000 0.320 151 I C 0.968 177.081 176.117 -0.007 0.000 1.276 151 I CA 0.276 61.574 61.300 -0.003 0.000 1.164 151 I CB 0.265 38.260 38.000 -0.008 0.000 1.009 151 I HN -0.016 nan 8.210 nan 0.000 0.431 152 G N 1.787 110.584 108.800 -0.006 0.000 2.131 152 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.223 152 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.223 152 G C -0.373 174.520 174.900 -0.012 0.000 0.990 152 G CA 0.112 45.208 45.100 -0.008 0.000 0.671 152 G HN 0.377 nan 8.290 nan 0.000 0.521 153 L N 1.920 123.134 121.223 -0.014 0.000 2.276 153 L HA 0.703 5.043 4.340 -0.000 0.000 0.286 153 L C -2.063 174.788 176.870 -0.031 0.000 1.024 153 L CA -2.581 52.249 54.840 -0.016 0.000 0.826 153 L CB 1.080 43.134 42.059 -0.008 0.000 1.211 153 L HN -0.106 nan 8.230 nan 0.000 0.422 154 P HA 0.294 nan 4.420 nan 0.000 0.272 154 P C -0.905 176.348 177.300 -0.078 0.000 1.230 154 P CA -0.033 63.032 63.100 -0.060 0.000 0.788 154 P CB 0.606 32.282 31.700 -0.041 0.000 0.949 155 I N -2.089 118.391 120.570 -0.149 0.000 2.892 155 I HA 0.936 5.106 4.170 -0.000 0.000 0.306 155 I C -0.328 175.678 176.117 -0.184 0.000 1.078 155 I CA -1.042 60.139 61.300 -0.198 0.000 1.032 155 I CB 2.563 40.311 38.000 -0.420 0.000 1.229 155 I HN 0.365 nan 8.210 nan 0.000 0.435 156 G N 1.215 109.982 108.800 -0.056 0.000 2.619 156 G HA2 0.660 4.620 3.960 -0.000 0.000 0.296 156 G HA3 0.660 4.620 3.960 -0.000 0.000 0.296 156 G C -1.810 173.103 174.900 0.022 0.000 1.334 156 G CA -0.640 44.505 45.100 0.076 0.000 0.934 156 G HN 0.766 nan 8.290 nan 0.000 0.476 157 S N -0.942 114.622 115.700 -0.226 0.000 2.570 157 S HA 0.468 4.938 4.470 -0.000 0.000 0.270 157 S C -1.060 173.036 174.600 -0.840 0.000 1.149 157 S CA -0.649 57.197 58.200 -0.590 0.000 0.837 157 S CB 1.866 64.977 63.200 -0.149 0.000 1.124 157 S HN 0.758 nan 8.310 nan 0.000 0.465 158 E N 2.826 122.292 120.200 -1.223 0.000 2.324 158 E HA 0.138 4.488 4.350 -0.000 0.000 0.271 158 E C -0.358 176.059 176.600 -0.305 0.000 1.028 158 E CA -0.244 55.805 56.400 -0.585 0.000 0.890 158 E CB 0.403 29.910 29.700 -0.322 0.000 1.004 158 E HN 0.500 nan 8.360 nan 0.000 0.431 159 M N 6.795 126.266 119.600 -0.214 0.000 2.974 159 M HA 0.055 4.535 4.480 -0.000 0.000 0.301 159 M C 0.340 176.639 176.300 -0.001 0.000 1.409 159 M CA 0.001 55.247 55.300 -0.091 0.000 1.515 159 M CB 0.009 32.563 32.600 -0.077 0.000 1.163 159 M HN 0.647 nan 8.290 nan 0.000 0.520 160 L N 1.382 122.603 121.223 -0.004 0.000 2.189 160 L HA 0.266 4.606 4.340 -0.000 0.000 0.199 160 L C 0.774 177.729 176.870 0.141 0.000 1.074 160 L CA 1.520 56.406 54.840 0.077 0.000 0.783 160 L CB -0.092 41.962 42.059 -0.008 0.000 0.955 160 L HN 0.417 nan 8.230 nan 0.000 0.460 161 D N -0.513 119.905 120.400 0.030 0.000 2.389 161 D HA 0.018 4.658 4.640 -0.000 0.000 0.247 161 D C 0.876 177.157 176.300 -0.032 0.000 1.128 161 D CA 0.762 54.763 54.000 0.002 0.000 0.884 161 D CB 1.632 42.422 40.800 -0.016 0.000 1.194 161 D HN 0.426 nan 8.370 nan 0.000 0.441 162 T N 0.960 115.469 114.554 -0.075 0.000 3.100 162 T HA 0.093 4.443 4.350 -0.000 0.000 0.253 162 T C 1.915 176.606 174.700 -0.016 0.000 1.118 162 T CA 0.236 62.273 62.100 -0.104 0.000 1.058 162 T CB 0.057 68.816 68.868 -0.182 0.000 0.953 162 T HN 0.432 nan 8.240 nan 0.000 0.515 163 I N 1.725 122.310 120.570 0.025 0.000 3.039 163 I HA 0.006 4.175 4.170 -0.000 0.000 0.270 163 I C 2.777 178.995 176.117 0.167 0.000 1.150 163 I CA 0.717 62.068 61.300 0.085 0.000 1.448 163 I CB -0.103 37.959 38.000 0.103 0.000 1.197 163 I HN 0.305 nan 8.210 nan 0.000 0.450 164 S N 1.721 117.503 115.700 0.137 0.000 2.400 164 S HA -0.072 4.398 4.470 -0.000 0.000 0.232 164 S C -0.523 174.202 174.600 0.208 0.000 1.025 164 S CA 0.904 59.212 58.200 0.180 0.000 0.993 164 S CB -1.832 61.369 63.200 0.001 0.000 0.808 164 S HN 0.218 nan 8.310 nan 0.000 0.478 165 P HA -0.066 nan 4.420 nan 0.000 0.219 165 P C 1.537 178.910 177.300 0.122 0.000 1.146 165 P CA 1.035 64.216 63.100 0.134 0.000 0.808 165 P CB -0.172 31.592 31.700 0.106 0.000 0.779 166 Q N -1.596 118.247 119.800 0.072 0.000 2.181 166 Q HA -0.171 4.169 4.340 -0.000 0.000 0.205 166 Q C 1.808 177.747 176.000 -0.101 0.000 0.980 166 Q CA 1.602 57.366 55.803 -0.064 0.000 0.862 166 Q CB -0.893 27.721 28.738 -0.207 0.000 0.905 166 Q HN 0.481 nan 8.270 nan 0.000 0.429 167 Y N -0.753 119.543 120.300 -0.007 0.000 2.475 167 Y HA 0.005 4.555 4.550 -0.000 0.000 0.289 167 Y C 1.873 177.772 175.900 -0.002 0.000 1.121 167 Y CA 0.642 58.731 58.100 -0.017 0.000 1.257 167 Y CB 0.383 38.818 38.460 -0.042 0.000 1.026 167 Y HN -0.009 nan 8.280 nan 0.000 0.555 168 L N -2.652 118.678 121.223 0.179 0.000 3.128 168 L HA 0.325 4.665 4.340 -0.000 0.000 0.277 168 L C 2.107 179.110 176.870 0.221 0.000 1.171 168 L CA 0.422 55.373 54.840 0.184 0.000 1.008 168 L CB -0.084 42.054 42.059 0.132 0.000 1.442 168 L HN -0.034 nan 8.230 nan 0.000 0.584 169 A N 1.133 124.071 122.820 0.196 0.000 2.019 169 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 169 A C 1.885 179.592 177.584 0.206 0.000 1.164 169 A CA 1.846 54.038 52.037 0.258 0.000 0.644 169 A CB -0.470 18.709 19.000 0.299 0.000 0.805 169 A HN 0.590 nan 8.150 nan 0.000 0.449 170 D N 0.243 120.728 120.400 0.143 0.000 2.311 170 D HA -0.152 4.488 4.640 -0.000 0.000 0.212 170 D C 1.346 177.695 176.300 0.082 0.000 0.972 170 D CA 1.030 55.093 54.000 0.106 0.000 0.887 170 D CB -0.391 40.455 40.800 0.076 0.000 0.915 170 D HN 0.511 nan 8.370 nan 0.000 0.497 171 L N 0.057 121.332 121.223 0.085 0.000 2.693 171 L HA 0.206 4.546 4.340 -0.000 0.000 0.235 171 L C 0.275 177.076 176.870 -0.115 0.000 1.127 171 L CA -0.235 54.624 54.840 0.032 0.000 0.914 171 L CB 1.048 43.188 42.059 0.134 0.000 1.193 171 L HN -0.190 nan 8.230 nan 0.000 0.502 172 V N -0.719 119.088 119.914 -0.180 0.000 2.472 172 V HA 0.218 4.338 4.120 -0.000 0.000 0.290 172 V C 0.825 176.606 176.094 -0.522 0.000 1.037 172 V CA 0.040 62.062 62.300 -0.463 0.000 0.908 172 V CB 1.805 33.224 31.823 -0.673 0.000 0.985 172 V HN 0.086 nan 8.190 nan 0.000 0.454 173 S N 3.166 118.622 115.700 -0.406 0.000 2.505 173 S HA 0.343 4.812 4.470 -0.000 0.000 0.216 173 S C -0.229 174.335 174.600 -0.060 0.000 1.018 173 S CA 0.064 58.157 58.200 -0.178 0.000 0.911 173 S CB 0.218 63.386 63.200 -0.054 0.000 0.818 173 S HN 0.646 nan 8.310 nan 0.000 0.497 174 F N 0.558 120.279 119.950 -0.381 0.000 2.615 174 F HA 0.631 5.158 4.527 -0.000 0.000 0.312 174 F C -0.747 174.939 175.800 -0.190 0.000 1.119 174 F CA -0.607 57.329 58.000 -0.107 0.000 0.979 174 F CB 0.906 39.914 39.000 0.012 0.000 1.266 174 F HN -0.040 nan 8.300 nan 0.000 0.444 175 G N 3.174 111.434 108.800 -0.901 0.000 2.513 175 G HA2 0.706 4.666 3.960 -0.000 0.000 0.317 175 G HA3 0.706 4.666 3.960 -0.000 0.000 0.317 175 G C -1.736 172.388 174.900 -1.294 0.000 1.277 175 G CA -0.641 43.980 45.100 -0.798 0.000 0.955 175 G HN 0.969 nan 8.290 nan 0.000 0.484 176 A N 2.250 124.532 122.820 -0.896 0.000 2.312 176 A HA 0.741 5.061 4.320 -0.000 0.000 0.326 176 A C -0.307 177.049 177.584 -0.381 0.000 1.172 176 A CA -0.595 51.143 52.037 -0.499 0.000 0.821 176 A CB 0.738 19.701 19.000 -0.062 0.000 1.166 176 A HN 0.545 nan 8.150 nan 0.000 0.493 177 I N 2.676 123.004 120.570 -0.404 0.000 2.339 177 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 177 I C 1.101 177.134 176.117 -0.139 0.000 0.994 177 I CA -0.099 61.030 61.300 -0.286 0.000 1.191 177 I CB 0.585 38.345 38.000 -0.400 0.000 1.343 177 I HN 0.760 nan 8.210 nan 0.000 0.458 178 G N 3.855 112.584 108.800 -0.118 0.000 2.606 178 G HA2 0.327 4.287 3.960 -0.000 0.000 0.252 178 G HA3 0.327 4.287 3.960 -0.000 0.000 0.252 178 G C 1.005 175.871 174.900 -0.056 0.000 1.206 178 G CA 0.171 45.224 45.100 -0.078 0.000 0.861 178 G HN 0.775 nan 8.290 nan 0.000 0.561 179 A N 0.772 123.567 122.820 -0.041 0.000 1.948 179 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 179 A C 2.366 179.932 177.584 -0.030 0.000 1.177 179 A CA 1.612 53.640 52.037 -0.016 0.000 0.636 179 A CB -0.264 18.731 19.000 -0.008 0.000 0.815 179 A HN 0.667 nan 8.150 nan 0.000 0.449 180 R N -0.923 119.544 120.500 -0.055 0.000 2.307 180 R HA 0.001 4.341 4.340 -0.000 0.000 0.199 180 R C 1.162 177.394 176.300 -0.114 0.000 1.000 180 R CA 1.328 57.389 56.100 -0.065 0.000 1.023 180 R CB -0.061 30.204 30.300 -0.058 0.000 0.908 180 R HN 0.712 nan 8.270 nan 0.000 0.473 181 T N -5.328 109.124 114.554 -0.171 0.000 3.058 181 T HA 0.108 4.458 4.350 -0.000 0.000 0.278 181 T C 1.472 176.087 174.700 -0.141 0.000 0.974 181 T CA -0.208 61.707 62.100 -0.307 0.000 0.893 181 T CB 0.600 68.994 68.868 -0.790 0.000 1.138 181 T HN -0.169 nan 8.240 nan 0.000 0.529 182 T N 2.537 117.085 114.554 -0.010 0.000 2.803 182 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 182 T C 1.643 176.352 174.700 0.015 0.000 1.052 182 T CA 1.471 63.647 62.100 0.127 0.000 1.136 182 T CB -0.230 68.718 68.868 0.133 0.000 0.864 182 T HN 0.522 nan 8.240 nan 0.000 0.467 183 E N 0.753 120.941 120.200 -0.020 0.000 2.358 183 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 183 E C 0.832 177.418 176.600 -0.023 0.000 1.010 183 E CA -0.164 56.214 56.400 -0.036 0.000 0.856 183 E CB 0.158 29.840 29.700 -0.030 0.000 0.795 183 E HN 0.226 nan 8.360 nan 0.000 0.504 184 S N 0.705 116.408 115.700 0.004 0.000 2.488 184 S HA -0.042 4.428 4.470 -0.000 0.000 0.278 184 S C 0.882 175.507 174.600 0.041 0.000 1.259 184 S CA -0.203 58.028 58.200 0.052 0.000 1.061 184 S CB 1.279 64.573 63.200 0.158 0.000 0.910 184 S HN 0.223 nan 8.310 nan 0.000 0.491 185 Q N 4.078 123.869 119.800 -0.014 0.000 2.226 185 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 185 Q C 1.580 177.485 176.000 -0.159 0.000 0.975 185 Q CA 1.445 57.200 55.803 -0.081 0.000 0.866 185 Q CB -0.146 28.552 28.738 -0.068 0.000 0.915 185 Q HN 0.924 nan 8.270 nan 0.000 0.440 186 L N -0.712 120.434 121.223 -0.127 0.000 2.093 186 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 186 L C 1.938 178.569 176.870 -0.398 0.000 1.085 186 L CA 1.295 55.960 54.840 -0.292 0.000 0.755 186 L CB -0.511 41.395 42.059 -0.255 0.000 0.904 186 L HN 0.351 nan 8.230 nan 0.000 0.435 187 H N -0.474 118.506 119.070 -0.151 0.000 2.436 187 H HA -0.013 4.543 4.556 -0.000 0.000 0.294 187 H C 2.399 177.700 175.328 -0.046 0.000 1.048 187 H CA 0.893 56.884 56.048 -0.095 0.000 1.353 187 H CB 0.062 29.811 29.762 -0.021 0.000 1.414 187 H HN 0.143 nan 8.280 nan 0.000 0.536 188 R N 0.588 121.111 120.500 0.038 0.000 2.075 188 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 188 R C 2.011 178.156 176.300 -0.259 0.000 1.126 188 R CA 1.440 57.532 56.100 -0.012 0.000 0.963 188 R CB -0.052 30.174 30.300 -0.124 0.000 0.858 188 R HN 0.475 nan 8.270 nan 0.000 0.435 189 E N 0.657 120.541 120.200 -0.528 0.000 2.038 189 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 189 E C 1.947 178.233 176.600 -0.523 0.000 1.000 189 E CA 1.231 57.168 56.400 -0.771 0.000 0.803 189 E CB -0.179 28.827 29.700 -1.157 0.000 0.750 189 E HN 0.101 nan 8.360 nan 0.000 0.448 190 L N 1.157 122.094 121.223 -0.477 0.000 1.990 190 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 190 L C 2.258 179.048 176.870 -0.133 0.000 1.072 190 L CA 2.317 57.002 54.840 -0.259 0.000 0.755 190 L CB -0.727 41.171 42.059 -0.268 0.000 0.889 190 L HN 0.078 nan 8.230 nan 0.000 0.432 191 A N -0.907 121.847 122.820 -0.111 0.000 1.978 191 A HA -0.242 4.077 4.320 -0.000 0.000 0.220 191 A C 2.466 180.023 177.584 -0.044 0.000 1.170 191 A CA 2.083 54.064 52.037 -0.094 0.000 0.636 191 A CB -1.232 17.770 19.000 0.005 0.000 0.810 191 A HN 0.721 nan 8.150 nan 0.000 0.448 192 S N -0.985 114.728 115.700 0.023 0.000 2.469 192 S HA 0.088 4.558 4.470 -0.000 0.000 0.238 192 S C 1.526 176.163 174.600 0.063 0.000 0.998 192 S CA 1.321 59.581 58.200 0.100 0.000 0.957 192 S CB -0.471 62.889 63.200 0.268 0.000 0.764 192 S HN 0.748 nan 8.310 nan 0.000 0.514 193 G N 0.265 109.085 108.800 0.033 0.000 3.192 193 G HA2 0.444 4.404 3.960 -0.000 0.000 0.239 193 G HA3 0.444 4.404 3.960 -0.000 0.000 0.239 193 G C 0.114 174.945 174.900 -0.115 0.000 1.084 193 G CA -0.512 44.587 45.100 -0.002 0.000 0.784 193 G HN 0.429 nan 8.290 nan 0.000 0.540 194 L N 1.161 122.240 121.223 -0.240 0.000 2.371 194 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 194 L C 0.845 177.394 176.870 -0.534 0.000 1.124 194 L CA -0.400 54.122 54.840 -0.530 0.000 0.816 194 L CB 1.748 43.275 42.059 -0.887 0.000 1.129 194 L HN -0.057 nan 8.230 nan 0.000 0.448 195 S N 2.861 118.252 115.700 -0.515 0.000 2.768 195 S HA 0.272 4.742 4.470 -0.000 0.000 0.246 195 S C -0.510 174.093 174.600 0.004 0.000 1.006 195 S CA -0.221 57.882 58.200 -0.161 0.000 1.075 195 S CB -0.758 62.450 63.200 0.015 0.000 0.786 195 S HN 0.447 nan 8.310 nan 0.000 0.468 196 F N -2.063 117.932 119.950 0.075 0.000 2.713 196 F HA 0.662 5.189 4.527 -0.000 0.000 0.311 196 F C -3.477 172.404 175.800 0.136 0.000 1.141 196 F CA -3.295 54.767 58.000 0.104 0.000 0.939 196 F CB -0.074 38.964 39.000 0.063 0.000 1.325 196 F HN -0.315 nan 8.300 nan 0.000 0.453 197 P HA 0.302 nan 4.420 nan 0.000 0.269 197 P C -1.042 176.478 177.300 0.367 0.000 1.209 197 P CA -0.191 63.183 63.100 0.457 0.000 0.776 197 P CB 1.110 33.128 31.700 0.530 0.000 0.876 198 V N 2.629 122.634 119.914 0.150 0.000 2.531 198 V HA 0.625 4.745 4.120 -0.000 0.000 0.301 198 V C 0.522 176.270 176.094 -0.576 0.000 1.034 198 V CA -0.539 61.604 62.300 -0.262 0.000 0.865 198 V CB 1.973 33.578 31.823 -0.364 0.000 0.995 198 V HN 0.698 nan 8.190 nan 0.000 0.424 199 G N 3.211 111.563 108.800 -0.746 0.000 2.335 199 G HA2 0.638 4.598 3.960 -0.000 0.000 0.314 199 G HA3 0.638 4.598 3.960 -0.000 0.000 0.314 199 G C -1.104 173.483 174.900 -0.522 0.000 1.129 199 G CA -0.296 44.243 45.100 -0.934 0.000 0.912 199 G HN 0.442 nan 8.290 nan 0.000 0.443 200 F N 2.815 122.609 119.950 -0.261 0.000 2.391 200 F HA 0.333 4.860 4.527 -0.000 0.000 0.359 200 F C 1.017 176.784 175.800 -0.055 0.000 1.122 200 F CA -0.826 57.103 58.000 -0.119 0.000 1.120 200 F CB 1.598 40.549 39.000 -0.083 0.000 1.142 200 F HN 0.050 nan 8.300 nan 0.000 0.483 201 K N 3.848 124.319 120.400 0.118 0.000 2.355 201 K HA 0.045 4.365 4.320 -0.000 0.000 0.270 201 K C 0.307 176.968 176.600 0.103 0.000 1.003 201 K CA -0.269 56.076 56.287 0.097 0.000 0.957 201 K CB 0.479 33.007 32.500 0.046 0.000 0.939 201 K HN 0.763 nan 8.250 nan 0.000 0.482 202 N N -0.010 118.745 118.700 0.092 0.000 2.340 202 N HA -0.007 4.733 4.740 -0.000 0.000 0.236 202 N C 0.421 175.962 175.510 0.051 0.000 1.296 202 N CA -0.305 52.788 53.050 0.071 0.000 0.896 202 N CB 0.353 38.883 38.487 0.072 0.000 1.127 202 N HN 0.453 nan 8.380 nan 0.000 0.442 203 G N -0.954 107.867 108.800 0.035 0.000 2.667 203 G HA2 0.089 4.049 3.960 -0.000 0.000 0.250 203 G HA3 0.089 4.049 3.960 -0.000 0.000 0.250 203 G C 1.255 176.171 174.900 0.028 0.000 1.212 203 G CA 0.070 45.184 45.100 0.023 0.000 0.874 203 G HN 0.751 nan 8.290 nan 0.000 0.561 204 T N -1.862 112.704 114.554 0.021 0.000 3.007 204 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 204 T C 1.582 176.300 174.700 0.030 0.000 1.107 204 T CA 1.466 63.583 62.100 0.028 0.000 1.118 204 T CB -0.100 68.781 68.868 0.022 0.000 0.889 204 T HN 0.593 nan 8.240 nan 0.000 0.506 205 D N 1.611 122.025 120.400 0.023 0.000 2.371 205 D HA 0.108 4.748 4.640 -0.000 0.000 0.221 205 D C 1.686 178.001 176.300 0.026 0.000 0.986 205 D CA 0.771 54.784 54.000 0.022 0.000 0.899 205 D CB -0.912 39.897 40.800 0.015 0.000 0.902 205 D HN 0.628 nan 8.370 nan 0.000 0.530 206 G N 0.019 108.839 108.800 0.034 0.000 2.157 206 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 206 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 206 G C 0.380 175.301 174.900 0.035 0.000 0.979 206 G CA 0.561 45.685 45.100 0.040 0.000 0.650 206 G HN 0.828 nan 8.290 nan 0.000 0.529 207 T N -1.701 112.870 114.554 0.029 0.000 2.925 207 T HA 0.715 5.065 4.350 -0.000 0.000 0.285 207 T C 1.125 175.842 174.700 0.029 0.000 1.021 207 T CA -0.438 61.677 62.100 0.025 0.000 1.042 207 T CB 1.815 70.693 68.868 0.016 0.000 1.037 207 T HN 0.291 nan 8.240 nan 0.000 0.481 208 L N 1.397 122.638 121.223 0.030 0.000 2.513 208 L HA 0.289 4.629 4.340 -0.000 0.000 0.222 208 L C 2.077 178.959 176.870 0.021 0.000 1.096 208 L CA 0.357 55.218 54.840 0.036 0.000 0.857 208 L CB -1.192 40.895 42.059 0.046 0.000 1.026 208 L HN 0.563 nan 8.230 nan 0.000 0.469 209 N N 0.744 119.450 118.700 0.010 0.000 2.061 209 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 209 N C 1.962 177.461 175.510 -0.020 0.000 1.030 209 N CA 1.840 54.889 53.050 -0.002 0.000 0.856 209 N CB -0.740 37.745 38.487 -0.003 0.000 1.023 209 N HN 0.374 nan 8.380 nan 0.000 0.424 210 V N -1.991 117.909 119.914 -0.022 0.000 2.490 210 V HA -0.005 4.115 4.120 -0.000 0.000 0.250 210 V C 2.059 178.101 176.094 -0.086 0.000 1.061 210 V CA 1.690 63.961 62.300 -0.048 0.000 1.064 210 V CB -1.164 30.639 31.823 -0.034 0.000 0.670 210 V HN 0.298 nan 8.190 nan 0.000 0.461 211 A N 0.333 123.126 122.820 -0.045 0.000 1.929 211 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 211 A C 2.343 179.874 177.584 -0.089 0.000 1.176 211 A CA 1.740 53.747 52.037 -0.051 0.000 0.628 211 A CB -0.699 18.338 19.000 0.061 0.000 0.816 211 A HN 0.424 nan 8.150 nan 0.000 0.444 212 V N 0.887 120.780 119.914 -0.035 0.000 2.295 212 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 212 V C 2.170 178.223 176.094 -0.068 0.000 1.049 212 V CA 2.336 64.623 62.300 -0.023 0.000 1.024 212 V CB -0.843 30.984 31.823 0.007 0.000 0.648 212 V HN 0.489 nan 8.190 nan 0.000 0.447 213 D N 0.508 120.856 120.400 -0.087 0.000 2.123 213 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 213 D C 2.232 178.419 176.300 -0.188 0.000 0.992 213 D CA 1.738 55.677 54.000 -0.101 0.000 0.833 213 D CB -0.410 40.336 40.800 -0.089 0.000 0.954 213 D HN 0.450 nan 8.370 nan 0.000 0.455 214 A N 0.410 123.017 122.820 -0.354 0.000 1.902 214 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 214 A C 2.561 179.715 177.584 -0.716 0.000 1.181 214 A CA 1.404 53.004 52.037 -0.729 0.000 0.623 214 A CB -0.978 17.197 19.000 -1.375 0.000 0.818 214 A HN 0.359 nan 8.150 nan 0.000 0.443 215 C N -0.912 118.113 119.300 -0.457 0.000 2.425 215 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 215 C C 2.915 177.906 174.990 0.001 0.000 1.280 215 C CA 1.107 60.065 59.018 -0.099 0.000 1.744 215 C CB -1.088 26.680 27.740 0.047 0.000 1.989 215 C HN 0.591 nan 8.230 nan 0.000 0.491 216 Q N 0.802 120.598 119.800 -0.006 0.000 2.020 216 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 216 Q C 2.573 178.694 176.000 0.201 0.000 0.982 216 Q CA 2.091 57.948 55.803 0.091 0.000 0.838 216 Q CB -0.888 27.891 28.738 0.067 0.000 0.899 216 Q HN 0.713 nan 8.270 nan 0.000 0.423 217 A N 0.962 123.833 122.820 0.086 0.000 1.902 217 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 217 A C 2.245 180.023 177.584 0.324 0.000 1.181 217 A CA 2.000 54.132 52.037 0.159 0.000 0.623 217 A CB -0.632 18.378 19.000 0.017 0.000 0.818 217 A HN 0.366 nan 8.150 nan 0.000 0.443 218 A N -0.644 122.279 122.820 0.173 0.000 2.119 218 A HA 0.360 4.680 4.320 -0.000 0.000 0.217 218 A C 2.233 179.948 177.584 0.219 0.000 1.153 218 A CA 1.397 53.565 52.037 0.219 0.000 0.692 218 A CB -0.631 18.536 19.000 0.279 0.000 0.799 218 A HN 0.976 nan 8.150 nan 0.000 0.458 219 A N -0.896 122.031 122.820 0.179 0.000 2.119 219 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 219 A C 1.048 178.615 177.584 -0.028 0.000 1.153 219 A CA 0.171 52.240 52.037 0.054 0.000 0.692 219 A CB -0.471 18.523 19.000 -0.011 0.000 0.799 219 A HN 0.646 nan 8.150 nan 0.000 0.458 220 H N -0.300 118.803 119.070 0.056 0.000 2.505 220 H HA 0.279 4.835 4.556 -0.000 0.000 0.355 220 H C 0.131 175.421 175.328 -0.064 0.000 1.179 220 H CA -0.030 55.989 56.048 -0.048 0.000 1.343 220 H CB 1.095 30.763 29.762 -0.157 0.000 1.501 220 H HN 0.258 nan 8.280 nan 0.000 0.569 221 S N 1.582 117.286 115.700 0.006 0.000 2.549 221 S HA 0.062 4.532 4.470 -0.000 0.000 0.283 221 S C -0.458 174.047 174.600 -0.159 0.000 1.320 221 S CA -0.310 57.878 58.200 -0.021 0.000 1.058 221 S CB -0.004 63.186 63.200 -0.017 0.000 0.882 221 S HN 0.494 nan 8.310 nan 0.000 0.498 222 H N 2.571 121.708 119.070 0.113 0.000 2.821 222 H HA 0.408 4.964 4.556 -0.000 0.000 0.373 222 H C -0.761 174.614 175.328 0.077 0.000 1.165 222 H CA -0.639 55.548 56.048 0.232 0.000 1.154 222 H CB 1.562 31.525 29.762 0.334 0.000 1.765 222 H HN 0.721 nan 8.280 nan 0.000 0.549 223 H N 2.162 121.404 119.070 0.287 0.000 2.547 223 H HA 0.328 4.884 4.556 -0.000 0.000 0.342 223 H C -0.823 174.636 175.328 0.218 0.000 1.048 223 H CA -0.535 55.562 56.048 0.082 0.000 1.204 223 H CB 1.645 31.425 29.762 0.031 0.000 1.493 223 H HN 0.474 nan 8.280 nan 0.000 0.511 224 F N -0.631 119.388 119.950 0.115 0.000 2.719 224 F HA 0.419 4.946 4.527 -0.000 0.000 0.309 224 F C -1.374 174.444 175.800 0.029 0.000 1.138 224 F CA -1.352 56.685 58.000 0.062 0.000 0.943 224 F CB 1.083 40.101 39.000 0.030 0.000 1.304 224 F HN 0.213 nan 8.300 nan 0.000 0.445 225 M N 1.940 121.672 119.600 0.220 0.000 2.217 225 M HA 0.613 5.093 4.480 -0.000 0.000 0.354 225 M C 0.229 176.646 176.300 0.195 0.000 1.225 225 M CA 0.245 55.614 55.300 0.114 0.000 1.137 225 M CB 0.936 33.588 32.600 0.087 0.000 1.576 225 M HN 0.962 nan 8.290 nan 0.000 0.461 226 G N 1.493 110.343 108.800 0.082 0.000 2.677 226 G HA2 0.577 4.537 3.960 -0.000 0.000 0.291 226 G HA3 0.577 4.537 3.960 -0.000 0.000 0.291 226 G C -1.669 173.250 174.900 0.032 0.000 1.435 226 G CA -0.653 44.509 45.100 0.104 0.000 0.826 226 G HN 0.504 nan 8.290 nan 0.000 0.491 227 V N 1.238 121.170 119.914 0.030 0.000 2.498 227 V HA 0.543 4.663 4.120 -0.000 0.000 0.279 227 V C 1.171 177.245 176.094 -0.034 0.000 1.048 227 V CA -0.006 62.295 62.300 0.002 0.000 0.967 227 V CB 1.014 32.844 31.823 0.012 0.000 0.988 227 V HN 1.096 nan 8.190 nan 0.000 0.473 228 T N 1.782 116.310 114.554 -0.045 0.000 2.849 228 T HA 0.317 4.667 4.350 -0.000 0.000 0.276 228 T C 0.956 175.548 174.700 -0.180 0.000 0.971 228 T CA -0.608 61.441 62.100 -0.085 0.000 0.949 228 T CB 0.828 69.686 68.868 -0.018 0.000 1.093 228 T HN 0.533 nan 8.240 nan 0.000 0.545 229 K N -0.343 119.872 120.400 -0.308 0.000 2.360 229 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 229 K C 1.666 178.001 176.600 -0.441 0.000 1.046 229 K CA 0.966 56.996 56.287 -0.427 0.000 0.945 229 K CB -0.214 32.004 32.500 -0.470 0.000 0.750 229 K HN 0.578 nan 8.250 nan 0.000 0.464 230 H N -0.865 118.152 119.070 -0.088 0.000 2.539 230 H HA 0.097 4.653 4.556 -0.000 0.000 0.267 230 H C 1.270 176.562 175.328 -0.060 0.000 0.982 230 H CA 0.859 56.868 56.048 -0.066 0.000 1.146 230 H CB 0.626 30.360 29.762 -0.047 0.000 1.382 230 H HN 0.409 nan 8.280 nan 0.000 0.577 231 G N 1.274 110.064 108.800 -0.017 0.000 2.143 231 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 231 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 231 G C 0.426 175.336 174.900 0.016 0.000 0.991 231 G CA 0.500 45.595 45.100 -0.007 0.000 0.689 231 G HN 0.471 nan 8.290 nan 0.000 0.522 232 V N -2.724 117.206 119.914 0.027 0.000 2.815 232 V HA 0.963 5.083 4.120 -0.000 0.000 0.314 232 V C 0.508 176.608 176.094 0.010 0.000 1.064 232 V CA -0.715 61.595 62.300 0.018 0.000 0.952 232 V CB 1.732 33.566 31.823 0.020 0.000 1.020 232 V HN 1.714 nan 8.190 nan 0.000 0.439 233 A N 2.529 125.351 122.820 0.003 0.000 2.401 233 A HA 0.898 5.218 4.320 -0.000 0.000 0.259 233 A C 0.375 177.957 177.584 -0.003 0.000 1.103 233 A CA 0.345 52.384 52.037 0.003 0.000 0.789 233 A CB 0.196 19.198 19.000 0.005 0.000 1.035 233 A HN 2.357 nan 8.150 nan 0.000 0.491 234 A N 1.864 124.677 122.820 -0.011 0.000 2.583 234 A HA 0.718 5.038 4.320 -0.000 0.000 0.289 234 A C -0.793 176.762 177.584 -0.049 0.000 1.151 234 A CA -0.641 51.380 52.037 -0.025 0.000 0.695 234 A CB 0.598 19.583 19.000 -0.025 0.000 1.290 234 A HN 0.739 nan 8.150 nan 0.000 0.419 235 I N 1.637 122.171 120.570 -0.059 0.000 2.352 235 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 235 I C 0.025 176.035 176.117 -0.178 0.000 1.036 235 I CA 0.162 61.406 61.300 -0.092 0.000 1.336 235 I CB 1.476 39.453 38.000 -0.038 0.000 1.407 235 I HN 0.540 nan 8.210 nan 0.000 0.497 236 T N 4.406 118.744 114.554 -0.360 0.000 2.837 236 T HA 0.340 4.690 4.350 -0.000 0.000 0.285 236 T C 0.047 174.411 174.700 -0.560 0.000 0.984 236 T CA -0.408 61.386 62.100 -0.509 0.000 1.049 236 T CB 1.075 69.434 68.868 -0.849 0.000 0.947 236 T HN 0.485 nan 8.240 nan 0.000 0.472 237 T N 3.122 117.428 114.554 -0.412 0.000 2.786 237 T HA 0.566 4.916 4.350 -0.000 0.000 0.283 237 T C 0.480 174.990 174.700 -0.316 0.000 0.992 237 T CA -0.833 60.981 62.100 -0.477 0.000 0.954 237 T CB 1.143 69.754 68.868 -0.429 0.000 0.934 237 T HN 0.776 nan 8.240 nan 0.000 0.440 238 T N 0.114 114.532 114.554 -0.226 0.000 2.936 238 T HA 0.492 4.842 4.350 -0.000 0.000 0.282 238 T C 1.041 175.706 174.700 -0.058 0.000 1.003 238 T CA -0.909 61.150 62.100 -0.069 0.000 1.005 238 T CB 1.889 70.817 68.868 0.100 0.000 1.097 238 T HN 0.477 nan 8.240 nan 0.000 0.532 239 K N -0.118 120.264 120.400 -0.030 0.000 2.323 239 K HA 0.361 4.681 4.320 -0.000 0.000 0.197 239 K C 0.821 177.412 176.600 -0.014 0.000 1.043 239 K CA 0.606 56.873 56.287 -0.033 0.000 0.997 239 K CB -0.501 31.974 32.500 -0.041 0.000 0.807 239 K HN 1.161 nan 8.250 nan 0.000 0.497 240 G N 1.185 110.002 108.800 0.028 0.000 2.719 240 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 240 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 240 G C -1.408 173.486 174.900 -0.010 0.000 1.201 240 G CA -0.611 44.513 45.100 0.041 0.000 0.768 240 G HN 0.285 nan 8.290 nan 0.000 0.629 241 N N 1.029 119.734 118.700 0.009 0.000 2.524 241 N HA 0.297 5.037 4.740 -0.000 0.000 0.261 241 N C 1.329 176.824 175.510 -0.025 0.000 0.998 241 N CA -0.198 52.834 53.050 -0.030 0.000 0.915 241 N CB 1.195 39.684 38.487 0.003 0.000 1.187 241 N HN 0.724 nan 8.380 nan 0.000 0.507 242 E N 2.343 122.453 120.200 -0.149 0.000 2.511 242 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 242 E C -0.426 176.179 176.600 0.008 0.000 1.066 242 E CA 0.747 57.077 56.400 -0.117 0.000 0.871 242 E CB -0.353 29.227 29.700 -0.199 0.000 0.863 242 E HN 0.664 nan 8.360 nan 0.000 0.520 243 H N 0.007 119.155 119.070 0.130 0.000 2.524 243 H HA 0.301 4.857 4.556 -0.000 0.000 0.297 243 H C -0.475 175.025 175.328 0.288 0.000 1.115 243 H CA -0.921 55.244 56.048 0.196 0.000 1.027 243 H CB 0.118 29.985 29.762 0.176 0.000 1.591 243 H HN 0.087 nan 8.280 nan 0.000 0.543 244 C N 1.659 121.175 119.300 0.359 0.000 2.358 244 C HA 0.527 4.987 4.460 -0.000 0.000 0.342 244 C C -0.107 175.133 174.990 0.416 0.000 1.234 244 C CA -0.749 58.463 59.018 0.324 0.000 1.969 244 C CB -0.687 27.264 27.740 0.351 0.000 2.346 244 C HN 0.562 nan 8.230 nan 0.000 0.525 245 F N -0.125 119.987 119.950 0.270 0.000 2.664 245 F HA 0.810 5.337 4.527 -0.000 0.000 0.317 245 F C -0.897 175.052 175.800 0.249 0.000 1.108 245 F CA -1.405 56.728 58.000 0.222 0.000 0.957 245 F CB 0.268 39.374 39.000 0.177 0.000 1.365 245 F HN 0.234 nan 8.300 nan 0.000 0.475 246 V N 2.616 122.745 119.914 0.357 0.000 2.509 246 V HA 0.392 4.512 4.120 -0.000 0.000 0.284 246 V C 0.049 176.323 176.094 0.300 0.000 1.047 246 V CA -0.541 61.907 62.300 0.247 0.000 0.952 246 V CB 1.351 33.289 31.823 0.193 0.000 0.988 246 V HN 0.615 nan 8.190 nan 0.000 0.469 247 I N 5.370 126.067 120.570 0.210 0.000 2.362 247 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 247 I C -0.439 175.783 176.117 0.175 0.000 0.994 247 I CA -0.422 61.010 61.300 0.220 0.000 1.158 247 I CB 1.509 39.627 38.000 0.197 0.000 1.315 247 I HN 0.342 nan 8.210 nan 0.000 0.451 248 L N 7.308 128.639 121.223 0.181 0.000 2.278 248 L HA 0.350 4.690 4.340 -0.000 0.000 0.287 248 L C 0.553 177.532 176.870 0.181 0.000 1.072 248 L CA -0.322 54.616 54.840 0.164 0.000 0.819 248 L CB 0.390 42.549 42.059 0.166 0.000 1.176 248 L HN 0.702 nan 8.230 nan 0.000 0.435 249 R N 1.513 122.110 120.500 0.161 0.000 2.590 249 R HA 0.457 4.797 4.340 -0.000 0.000 0.410 249 R C 0.374 176.775 176.300 0.168 0.000 1.010 249 R CA -0.069 56.138 56.100 0.179 0.000 1.155 249 R CB 0.068 30.459 30.300 0.152 0.000 1.455 249 R HN 0.613 nan 8.270 nan 0.000 0.567 250 G N -0.520 108.369 108.800 0.148 0.000 2.645 250 G HA2 0.207 4.167 3.960 -0.000 0.000 0.246 250 G HA3 0.207 4.167 3.960 -0.000 0.000 0.246 250 G C 0.256 175.213 174.900 0.095 0.000 1.322 250 G CA -0.001 45.173 45.100 0.123 0.000 0.898 250 G HN 1.243 nan 8.290 nan 0.000 0.573 251 G N -2.457 106.392 108.800 0.081 0.000 2.339 251 G HA2 0.455 4.415 3.960 -0.000 0.000 0.275 251 G HA3 0.455 4.415 3.960 -0.000 0.000 0.275 251 G C 0.518 175.447 174.900 0.048 0.000 1.323 251 G CA 0.498 45.636 45.100 0.064 0.000 0.927 251 G HN 1.028 nan 8.290 nan 0.000 0.486 252 K N 0.247 120.670 120.400 0.038 0.000 2.103 252 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 252 K C 2.767 179.381 176.600 0.023 0.000 1.048 252 K CA 2.160 58.465 56.287 0.029 0.000 0.930 252 K CB -0.267 32.247 32.500 0.023 0.000 0.716 252 K HN 0.589 nan 8.250 nan 0.000 0.444 253 K N 1.574 121.986 120.400 0.021 0.000 2.439 253 K HA 0.080 4.400 4.320 -0.000 0.000 0.197 253 K C 0.758 177.363 176.600 0.009 0.000 1.041 253 K CA 1.125 57.419 56.287 0.013 0.000 0.970 253 K CB -0.353 32.154 32.500 0.011 0.000 0.773 253 K HN 0.497 nan 8.250 nan 0.000 0.479 254 G N -1.312 107.498 108.800 0.017 0.000 2.343 254 G HA2 0.205 4.165 3.960 -0.000 0.000 0.465 254 G HA3 0.205 4.165 3.960 -0.000 0.000 0.465 254 G C -0.037 174.874 174.900 0.019 0.000 1.282 254 G CA -0.133 44.973 45.100 0.011 0.000 0.996 254 G HN 0.930 nan 8.290 nan 0.000 0.521 255 T N -1.507 113.051 114.554 0.007 0.000 2.860 255 T HA 0.496 4.846 4.350 -0.000 0.000 0.299 255 T C 0.629 175.289 174.700 -0.066 0.000 1.045 255 T CA 0.511 62.624 62.100 0.022 0.000 1.071 255 T CB 1.308 70.206 68.868 0.050 0.000 0.985 255 T HN 1.853 nan 8.240 nan 0.000 0.537 256 N N -0.244 118.452 118.700 -0.007 0.000 2.598 256 N HA 0.078 4.818 4.740 -0.000 0.000 0.295 256 N C -0.327 175.209 175.510 0.043 0.000 1.729 256 N CA -0.847 52.189 53.050 -0.024 0.000 0.877 256 N CB -0.650 37.858 38.487 0.033 0.000 1.405 256 N HN 0.866 nan 8.380 nan 0.000 0.491 257 Y N -1.714 118.610 120.300 0.040 0.000 2.444 257 Y HA 0.402 4.952 4.550 -0.000 0.000 0.249 257 Y C 0.013 175.924 175.900 0.019 0.000 1.134 257 Y CA -1.023 57.101 58.100 0.040 0.000 1.261 257 Y CB -0.105 38.369 38.460 0.025 0.000 1.143 257 Y HN 0.008 nan 8.280 nan 0.000 0.523 258 D N 1.054 121.315 120.400 -0.232 0.000 2.423 258 D HA 0.264 4.904 4.640 -0.000 0.000 0.255 258 D C 1.454 177.733 176.300 -0.034 0.000 1.174 258 D CA 0.071 53.998 54.000 -0.122 0.000 1.008 258 D CB 1.210 41.861 40.800 -0.249 0.000 1.101 258 D HN 0.154 nan 8.370 nan 0.000 0.516 259 A N 0.234 123.045 122.820 -0.015 0.000 1.933 259 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 259 A C 1.987 179.567 177.584 -0.008 0.000 1.175 259 A CA 2.356 54.394 52.037 0.001 0.000 0.628 259 A CB -0.753 18.250 19.000 0.004 0.000 0.814 259 A HN 0.600 nan 8.150 nan 0.000 0.444 260 K N 0.355 120.739 120.400 -0.027 0.000 2.026 260 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 260 K C 2.127 178.715 176.600 -0.019 0.000 1.048 260 K CA 2.047 58.320 56.287 -0.024 0.000 0.929 260 K CB -0.562 31.917 32.500 -0.035 0.000 0.713 260 K HN 0.330 nan 8.250 nan 0.000 0.439 261 S N -0.226 115.453 115.700 -0.034 0.000 2.368 261 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 261 S C 1.894 176.502 174.600 0.014 0.000 1.030 261 S CA 1.342 59.530 58.200 -0.019 0.000 0.999 261 S CB -0.285 62.888 63.200 -0.044 0.000 0.844 261 S HN 0.147 nan 8.310 nan 0.000 0.459 262 V N 1.781 121.708 119.914 0.022 0.000 2.427 262 V HA -0.145 3.974 4.120 -0.000 0.000 0.248 262 V C 2.584 178.699 176.094 0.034 0.000 1.051 262 V CA 1.550 63.875 62.300 0.042 0.000 1.048 262 V CB -1.128 30.726 31.823 0.051 0.000 0.666 262 V HN 0.526 nan 8.190 nan 0.000 0.456 263 A N -0.468 122.365 122.820 0.021 0.000 1.877 263 A HA -0.248 4.071 4.320 -0.000 0.000 0.216 263 A C 2.194 179.790 177.584 0.019 0.000 1.186 263 A CA 1.889 53.937 52.037 0.019 0.000 0.620 263 A CB -0.486 18.520 19.000 0.011 0.000 0.822 263 A HN 0.588 nan 8.150 nan 0.000 0.443 264 E N -0.425 119.784 120.200 0.016 0.000 2.077 264 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 264 E C 2.331 178.946 176.600 0.026 0.000 0.989 264 E CA 0.932 57.342 56.400 0.016 0.000 0.800 264 E CB -0.260 29.446 29.700 0.010 0.000 0.746 264 E HN 0.624 nan 8.360 nan 0.000 0.452 265 A N 1.526 124.367 122.820 0.035 0.000 1.877 265 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 265 A C 1.954 179.566 177.584 0.048 0.000 1.186 265 A CA 1.573 53.639 52.037 0.048 0.000 0.620 265 A CB -0.297 18.741 19.000 0.063 0.000 0.822 265 A HN 0.051 nan 8.150 nan 0.000 0.443 266 K N -0.215 120.211 120.400 0.044 0.000 2.147 266 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 266 K C 2.141 178.763 176.600 0.035 0.000 1.049 266 K CA 1.049 57.361 56.287 0.042 0.000 0.936 266 K CB -0.295 32.227 32.500 0.037 0.000 0.722 266 K HN 0.445 nan 8.250 nan 0.000 0.446 267 A N 1.620 124.458 122.820 0.029 0.000 2.015 267 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 267 A C 1.796 179.395 177.584 0.025 0.000 1.163 267 A CA 1.185 53.236 52.037 0.024 0.000 0.646 267 A CB -0.298 18.713 19.000 0.019 0.000 0.806 267 A HN 0.415 nan 8.150 nan 0.000 0.448 268 Q N -0.414 119.404 119.800 0.029 0.000 2.392 268 Q HA 0.313 4.653 4.340 -0.000 0.000 0.203 268 Q C -0.142 175.879 176.000 0.034 0.000 0.917 268 Q CA -0.169 55.651 55.803 0.028 0.000 0.939 268 Q CB -0.116 28.638 28.738 0.026 0.000 1.063 268 Q HN 0.522 nan 8.270 nan 0.000 0.516 269 L N 3.456 124.704 121.223 0.042 0.000 2.360 269 L HA 0.272 4.612 4.340 -0.000 0.000 0.276 269 L C -2.044 174.852 176.870 0.043 0.000 1.121 269 L CA -1.889 52.981 54.840 0.050 0.000 0.845 269 L CB 0.081 42.176 42.059 0.061 0.000 1.143 269 L HN -0.067 nan 8.230 nan 0.000 0.452 270 P HA 0.127 nan 4.420 nan 0.000 0.272 270 P C -0.502 176.822 177.300 0.040 0.000 1.240 270 P CA -0.537 62.585 63.100 0.038 0.000 0.791 270 P CB 0.526 32.249 31.700 0.039 0.000 0.978 271 A N 0.919 123.759 122.820 0.033 0.000 2.561 271 A HA 0.380 4.700 4.320 -0.000 0.000 0.234 271 A C 1.488 179.093 177.584 0.036 0.000 1.055 271 A CA 0.854 52.910 52.037 0.031 0.000 0.756 271 A CB -1.507 17.508 19.000 0.025 0.000 0.986 271 A HN 0.923 nan 8.150 nan 0.000 0.505 272 G N 1.347 110.170 108.800 0.039 0.000 2.176 272 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 272 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 272 G C 0.561 175.499 174.900 0.064 0.000 0.979 272 G CA 0.446 45.573 45.100 0.045 0.000 0.641 272 G HN 1.221 nan 8.290 nan 0.000 0.530 273 S N 1.180 116.921 115.700 0.068 0.000 2.572 273 S HA 0.414 4.884 4.470 -0.000 0.000 0.279 273 S C 0.731 175.392 174.600 0.102 0.000 1.341 273 S CA -0.386 57.869 58.200 0.093 0.000 1.043 273 S CB 0.624 63.877 63.200 0.089 0.000 0.887 273 S HN 0.477 nan 8.310 nan 0.000 0.516 274 N N 0.787 119.571 118.700 0.141 0.000 2.408 274 N HA 0.321 5.061 4.740 -0.000 0.000 0.260 274 N C 0.576 176.151 175.510 0.109 0.000 1.242 274 N CA -0.222 52.907 53.050 0.131 0.000 0.959 274 N CB 0.260 38.866 38.487 0.198 0.000 1.201 274 N HN 0.676 nan 8.380 nan 0.000 0.511 275 G N -0.221 108.602 108.800 0.037 0.000 2.594 275 G HA2 0.357 4.317 3.960 -0.000 0.000 0.243 275 G HA3 0.357 4.317 3.960 -0.000 0.000 0.243 275 G C 0.082 175.009 174.900 0.046 0.000 1.229 275 G CA -0.399 44.710 45.100 0.015 0.000 0.843 275 G HN 0.368 nan 8.290 nan 0.000 0.578 276 L N 0.450 121.717 121.223 0.073 0.000 2.399 276 L HA 0.480 4.820 4.340 -0.000 0.000 0.266 276 L C 0.545 177.484 176.870 0.114 0.000 1.114 276 L CA -0.404 54.522 54.840 0.143 0.000 0.804 276 L CB 1.506 43.639 42.059 0.124 0.000 1.146 276 L HN 0.486 nan 8.230 nan 0.000 0.451 277 M N 3.179 122.913 119.600 0.223 0.000 2.456 277 M HA 0.549 5.029 4.480 -0.000 0.000 0.324 277 M C -1.379 175.033 176.300 0.187 0.000 1.124 277 M CA -0.398 55.010 55.300 0.180 0.000 0.959 277 M CB 1.784 34.569 32.600 0.308 0.000 1.692 277 M HN 0.423 nan 8.290 nan 0.000 0.444 278 I N 3.427 124.090 120.570 0.155 0.000 2.355 278 I HA 0.247 4.417 4.170 -0.000 0.000 0.288 278 I C -0.734 175.498 176.117 0.193 0.000 0.999 278 I CA -0.748 60.679 61.300 0.212 0.000 1.163 278 I CB 1.455 39.623 38.000 0.280 0.000 1.316 278 I HN 0.614 nan 8.210 nan 0.000 0.454 279 D N 5.643 126.167 120.400 0.206 0.000 2.343 279 D HA 0.041 4.681 4.640 -0.000 0.000 0.255 279 D C 0.517 176.999 176.300 0.304 0.000 1.187 279 D CA 0.168 54.285 54.000 0.194 0.000 0.875 279 D CB 0.727 41.660 40.800 0.222 0.000 1.136 279 D HN 0.276 nan 8.370 nan 0.000 0.469 280 Y N 1.687 122.003 120.300 0.025 0.000 2.516 280 Y HA 0.036 4.586 4.550 -0.000 0.000 0.291 280 Y C 1.705 177.578 175.900 -0.046 0.000 1.131 280 Y CA -0.001 58.068 58.100 -0.052 0.000 1.281 280 Y CB -0.466 37.947 38.460 -0.079 0.000 1.013 280 Y HN 0.240 nan 8.280 nan 0.000 0.554 281 S N -2.356 113.435 115.700 0.151 0.000 2.618 281 S HA 0.444 4.914 4.470 -0.000 0.000 0.284 281 S C -0.219 174.398 174.600 0.028 0.000 1.102 281 S CA 0.148 58.340 58.200 -0.013 0.000 0.984 281 S CB 0.286 63.364 63.200 -0.203 0.000 1.280 281 S HN 0.488 nan 8.310 nan 0.000 0.525 282 H N -0.602 118.514 119.070 0.076 0.000 1.452 282 H HA -0.230 4.326 4.556 -0.000 0.000 0.090 282 H C 1.462 176.838 175.328 0.081 0.000 0.968 282 H CA 1.419 57.512 56.048 0.074 0.000 1.901 282 H CB -1.564 28.241 29.762 0.073 0.000 2.257 282 H HN 0.698 nan 8.280 nan 0.000 0.961 283 G N -0.415 108.520 108.800 0.225 0.000 2.448 283 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 283 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 283 G C 1.291 176.283 174.900 0.153 0.000 1.127 283 G CA 1.178 46.370 45.100 0.153 0.000 0.766 283 G HN 0.515 nan 8.290 nan 0.000 0.552 284 N N 0.455 119.265 118.700 0.184 0.000 2.459 284 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 284 N C 1.936 177.522 175.510 0.126 0.000 1.046 284 N CA 0.536 53.720 53.050 0.223 0.000 0.904 284 N CB 0.142 38.787 38.487 0.264 0.000 0.964 284 N HN 0.152 nan 8.380 nan 0.000 0.444 285 S N -0.015 115.726 115.700 0.069 0.000 2.556 285 S HA 0.137 4.607 4.470 -0.000 0.000 0.216 285 S C 0.082 174.697 174.600 0.025 0.000 0.970 285 S CA -0.358 57.851 58.200 0.014 0.000 0.912 285 S CB -0.088 63.109 63.200 -0.005 0.000 0.790 285 S HN 0.378 nan 8.310 nan 0.000 0.504 286 N N 1.207 119.941 118.700 0.057 0.000 2.738 286 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 286 N C 0.097 175.624 175.510 0.029 0.000 1.047 286 N CA 0.435 53.513 53.050 0.048 0.000 0.707 286 N CB -1.375 37.138 38.487 0.044 0.000 0.937 286 N HN 0.526 nan 8.380 nan 0.000 0.545 287 K N -0.892 119.530 120.400 0.035 0.000 3.125 287 K HA -0.215 4.105 4.320 -0.000 0.000 0.268 287 K C -0.439 176.175 176.600 0.023 0.000 1.078 287 K CA 1.646 57.954 56.287 0.034 0.000 0.775 287 K CB -1.755 30.767 32.500 0.035 0.000 1.253 287 K HN 0.673 nan 8.250 nan 0.000 0.486 288 D N -1.125 119.280 120.400 0.008 0.000 2.369 288 D HA 0.371 5.011 4.640 -0.000 0.000 0.212 288 D C 0.690 176.940 176.300 -0.083 0.000 1.326 288 D CA -0.205 53.767 54.000 -0.047 0.000 0.933 288 D CB 0.008 40.745 40.800 -0.105 0.000 1.516 288 D HN 0.521 nan 8.370 nan 0.000 0.557 289 F N 3.062 122.991 119.950 -0.036 0.000 2.236 289 F HA -0.025 4.502 4.527 -0.000 0.000 0.302 289 F C 1.622 177.400 175.800 -0.036 0.000 1.073 289 F CA 0.797 58.772 58.000 -0.042 0.000 1.336 289 F CB -0.330 38.648 39.000 -0.038 0.000 1.040 289 F HN 0.173 nan 8.300 nan 0.000 0.507 290 R N 0.642 120.629 120.500 -0.855 0.000 2.237 290 R HA -0.066 4.274 4.340 -0.000 0.000 0.219 290 R C 1.181 177.324 176.300 -0.263 0.000 1.080 290 R CA 0.909 56.659 56.100 -0.583 0.000 0.995 290 R CB -0.629 29.288 30.300 -0.639 0.000 0.875 290 R HN 0.377 nan 8.270 nan 0.000 0.462 291 N N 0.968 119.545 118.700 -0.204 0.000 2.494 291 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 291 N C 1.408 176.821 175.510 -0.163 0.000 1.076 291 N CA 0.663 53.621 53.050 -0.154 0.000 0.908 291 N CB 0.130 38.548 38.487 -0.116 0.000 0.967 291 N HN 0.379 nan 8.380 nan 0.000 0.449 292 Q N 0.333 120.074 119.800 -0.098 0.000 2.096 292 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 292 Q C -0.718 175.190 176.000 -0.152 0.000 0.982 292 Q CA 1.327 57.088 55.803 -0.069 0.000 0.850 292 Q CB -0.867 27.925 28.738 0.090 0.000 0.901 292 Q HN 0.350 nan 8.270 nan 0.000 0.422 293 P HA -0.147 nan 4.420 nan 0.000 0.218 293 P C 0.583 177.763 177.300 -0.200 0.000 1.149 293 P CA 1.278 64.303 63.100 -0.124 0.000 0.817 293 P CB 0.013 31.669 31.700 -0.073 0.000 0.785 294 K N -0.623 119.650 120.400 -0.212 0.000 2.097 294 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 294 K C 1.923 178.316 176.600 -0.346 0.000 1.050 294 K CA 1.131 57.291 56.287 -0.212 0.000 0.938 294 K CB -0.821 31.586 32.500 -0.154 0.000 0.718 294 K HN 0.019 nan 8.250 nan 0.000 0.442 295 V N 2.068 121.636 119.914 -0.577 0.000 2.343 295 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 295 V C 2.093 177.652 176.094 -0.892 0.000 1.051 295 V CA 1.972 63.679 62.300 -0.988 0.000 1.036 295 V CB -0.709 30.423 31.823 -1.152 0.000 0.654 295 V HN 0.378 nan 8.190 nan 0.000 0.451 296 N N 0.716 118.850 118.700 -0.943 0.000 2.061 296 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 296 N C 1.491 176.833 175.510 -0.280 0.000 1.030 296 N CA 1.956 54.615 53.050 -0.653 0.000 0.856 296 N CB -0.311 38.027 38.487 -0.249 0.000 1.023 296 N HN 0.461 nan 8.380 nan 0.000 0.424 297 D N -0.612 119.657 120.400 -0.219 0.000 2.123 297 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 297 D C 1.993 178.247 176.300 -0.076 0.000 0.992 297 D CA 0.859 54.791 54.000 -0.113 0.000 0.833 297 D CB -0.363 40.382 40.800 -0.091 0.000 0.954 297 D HN 0.147 nan 8.370 nan 0.000 0.455 298 V N 0.576 120.440 119.914 -0.084 0.000 2.453 298 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 298 V C 2.619 178.733 176.094 0.033 0.000 1.048 298 V CA 0.840 63.154 62.300 0.023 0.000 1.049 298 V CB -0.264 31.667 31.823 0.180 0.000 0.672 298 V HN 0.048 nan 8.190 nan 0.000 0.457 299 V N -1.144 118.758 119.914 -0.020 0.000 2.358 299 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 299 V C 2.540 178.658 176.094 0.040 0.000 1.047 299 V CA 2.121 64.444 62.300 0.039 0.000 1.035 299 V CB -0.717 31.143 31.823 0.063 0.000 0.658 299 V HN 0.623 nan 8.190 nan 0.000 0.452 300 C N -0.217 119.090 119.300 0.012 0.000 2.413 300 C HA -0.165 4.295 4.460 -0.000 0.000 0.276 300 C C 2.832 177.829 174.990 0.013 0.000 1.248 300 C CA 1.283 60.311 59.018 0.017 0.000 1.742 300 C CB -0.888 26.853 27.740 0.001 0.000 2.017 300 C HN 0.637 nan 8.230 nan 0.000 0.481 301 E N 0.791 120.996 120.200 0.008 0.000 2.085 301 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 301 E C 2.089 178.699 176.600 0.017 0.000 0.994 301 E CA 1.612 58.018 56.400 0.010 0.000 0.801 301 E CB -0.299 29.407 29.700 0.010 0.000 0.743 301 E HN 0.707 nan 8.360 nan 0.000 0.453 302 Q N 0.056 119.872 119.800 0.027 0.000 2.016 302 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 302 Q C 2.551 178.566 176.000 0.026 0.000 0.978 302 Q CA 1.559 57.380 55.803 0.030 0.000 0.833 302 Q CB -0.124 28.640 28.738 0.043 0.000 0.895 302 Q HN 0.332 nan 8.270 nan 0.000 0.427 303 I N 0.848 121.436 120.570 0.030 0.000 2.127 303 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 303 I C 2.441 178.567 176.117 0.015 0.000 1.075 303 I CA 1.131 62.446 61.300 0.024 0.000 1.334 303 I CB -0.457 37.560 38.000 0.028 0.000 1.040 303 I HN 0.193 nan 8.210 nan 0.000 0.405 304 A N 0.574 123.402 122.820 0.013 0.000 1.978 304 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 304 A C 1.811 179.399 177.584 0.007 0.000 1.170 304 A CA 2.131 54.172 52.037 0.008 0.000 0.636 304 A CB -0.904 18.099 19.000 0.005 0.000 0.810 304 A HN 0.536 nan 8.150 nan 0.000 0.448 305 N N -1.528 117.177 118.700 0.009 0.000 2.322 305 N HA 0.347 5.087 4.740 -0.000 0.000 0.194 305 N C 0.748 176.263 175.510 0.008 0.000 1.126 305 N CA 0.700 53.755 53.050 0.008 0.000 0.845 305 N CB 0.506 38.998 38.487 0.008 0.000 0.976 305 N HN 0.573 nan 8.380 nan 0.000 0.475 306 G N 0.731 109.536 108.800 0.010 0.000 2.164 306 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.154 306 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.154 306 G C -0.303 174.604 174.900 0.012 0.000 1.014 306 G CA -0.614 44.491 45.100 0.009 0.000 0.683 306 G HN 0.266 nan 8.290 nan 0.000 0.500 307 E N 1.292 121.502 120.200 0.016 0.000 2.104 307 E HA 0.384 4.734 4.350 -0.000 0.000 0.278 307 E C 1.231 177.842 176.600 0.018 0.000 1.127 307 E CA -0.296 56.115 56.400 0.020 0.000 0.897 307 E CB 0.072 29.789 29.700 0.028 0.000 1.043 307 E HN 0.224 nan 8.360 nan 0.000 0.410 308 N N 3.525 122.234 118.700 0.015 0.000 2.373 308 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 308 N C 0.803 176.320 175.510 0.011 0.000 1.082 308 N CA 0.783 53.839 53.050 0.010 0.000 0.885 308 N CB 0.379 38.870 38.487 0.008 0.000 0.977 308 N HN 0.509 nan 8.380 nan 0.000 0.462 309 A N 0.638 123.470 122.820 0.020 0.000 2.119 309 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 309 A C 1.033 178.634 177.584 0.028 0.000 1.152 309 A CA 0.179 52.232 52.037 0.026 0.000 0.708 309 A CB -0.182 18.840 19.000 0.036 0.000 0.805 309 A HN 0.136 nan 8.150 nan 0.000 0.460 310 I N 1.552 122.140 120.570 0.030 0.000 2.308 310 I HA 0.073 4.243 4.170 -0.000 0.000 0.293 310 I C 1.356 177.473 176.117 0.001 0.000 1.078 310 I CA 0.249 61.569 61.300 0.033 0.000 1.292 310 I CB 1.138 39.171 38.000 0.056 0.000 1.423 310 I HN 0.305 nan 8.210 nan 0.000 0.493 311 T N 0.802 115.337 114.554 -0.032 0.000 3.001 311 T HA 0.330 4.680 4.350 -0.000 0.000 0.251 311 T C 0.610 175.237 174.700 -0.121 0.000 1.040 311 T CA -0.144 61.906 62.100 -0.083 0.000 0.985 311 T CB 0.533 69.328 68.868 -0.123 0.000 1.011 311 T HN 0.595 nan 8.240 nan 0.000 0.509 312 G N 0.903 109.644 108.800 -0.099 0.000 2.696 312 G HA2 0.624 4.584 3.960 -0.000 0.000 0.295 312 G HA3 0.624 4.584 3.960 -0.000 0.000 0.295 312 G C -1.342 173.517 174.900 -0.067 0.000 1.398 312 G CA -0.372 44.654 45.100 -0.123 0.000 0.920 312 G HN 0.850 nan 8.290 nan 0.000 0.492 313 V N -1.291 118.543 119.914 -0.134 0.000 3.078 313 V HA 0.914 5.034 4.120 -0.000 0.000 0.311 313 V C -0.565 175.363 176.094 -0.277 0.000 1.138 313 V CA -1.224 60.942 62.300 -0.223 0.000 1.007 313 V CB 2.022 33.590 31.823 -0.425 0.000 1.045 313 V HN 1.007 nan 8.190 nan 0.000 0.432 314 M N 3.387 122.802 119.600 -0.309 0.000 2.326 314 M HA 0.767 5.247 4.480 -0.000 0.000 0.306 314 M C -2.097 174.036 176.300 -0.279 0.000 1.054 314 M CA -0.567 54.607 55.300 -0.210 0.000 0.922 314 M CB 1.845 34.423 32.600 -0.037 0.000 1.632 314 M HN 0.806 nan 8.290 nan 0.000 0.436 315 I N 3.280 123.728 120.570 -0.204 0.000 2.569 315 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 315 I C -0.825 175.249 176.117 -0.071 0.000 1.088 315 I CA -0.625 60.588 61.300 -0.145 0.000 1.047 315 I CB 2.441 40.342 38.000 -0.164 0.000 1.237 315 I HN 0.672 nan 8.210 nan 0.000 0.421 316 E N 4.207 124.377 120.200 -0.051 0.000 2.046 316 E HA 0.384 4.734 4.350 -0.000 0.000 0.279 316 E C -0.836 175.738 176.600 -0.043 0.000 0.989 316 E CA -0.199 56.153 56.400 -0.079 0.000 0.798 316 E CB 1.621 31.247 29.700 -0.123 0.000 1.086 316 E HN 0.457 nan 8.360 nan 0.000 0.399 317 S N 3.780 119.450 115.700 -0.050 0.000 2.541 317 S HA 0.501 4.971 4.470 -0.000 0.000 0.280 317 S C -1.031 173.516 174.600 -0.089 0.000 1.112 317 S CA -0.752 57.465 58.200 0.028 0.000 0.925 317 S CB 1.329 64.639 63.200 0.183 0.000 1.067 317 S HN 0.465 nan 8.310 nan 0.000 0.479 318 N N 2.063 120.777 118.700 0.023 0.000 3.157 318 N HA 0.506 5.246 4.740 -0.000 0.000 0.291 318 N C 1.129 176.809 175.510 0.282 0.000 1.515 318 N CA -0.676 52.336 53.050 -0.063 0.000 0.807 318 N CB 1.101 39.505 38.487 -0.139 0.000 1.672 318 N HN 0.618 nan 8.380 nan 0.000 0.592 319 I N 0.421 121.120 120.570 0.215 0.000 2.127 319 I HA -0.191 3.979 4.170 -0.000 0.000 0.241 319 I C 0.292 176.520 176.117 0.184 0.000 1.075 319 I CA 1.119 62.555 61.300 0.227 0.000 1.334 319 I CB -0.158 37.868 38.000 0.044 0.000 1.040 319 I HN 0.305 nan 8.210 nan 0.000 0.405 320 N N 1.142 119.883 118.700 0.069 0.000 2.319 320 N HA 0.200 4.940 4.740 -0.000 0.000 0.305 320 N C -0.698 174.784 175.510 -0.046 0.000 1.103 320 N CA -0.464 52.608 53.050 0.036 0.000 0.815 320 N CB 1.462 39.963 38.487 0.023 0.000 1.288 320 N HN 0.227 nan 8.380 nan 0.000 0.493 321 E N 0.077 120.228 120.200 -0.082 0.000 2.369 321 E HA 0.503 4.853 4.350 -0.000 0.000 0.255 321 E C 0.590 176.920 176.600 -0.451 0.000 1.172 321 E CA -0.569 55.662 56.400 -0.283 0.000 0.932 321 E CB 0.528 30.117 29.700 -0.185 0.000 1.040 321 E HN 0.645 nan 8.360 nan 0.000 0.454 322 G N 1.171 109.394 108.800 -0.962 0.000 2.568 322 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.222 322 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.222 322 G C -0.805 173.866 174.900 -0.381 0.000 1.321 322 G CA -0.071 44.565 45.100 -0.774 0.000 0.893 322 G HN 1.176 nan 8.290 nan 0.000 0.569 323 N N -0.554 118.028 118.700 -0.196 0.000 2.972 323 N HA 0.658 5.398 4.740 -0.000 0.000 0.262 323 N C -0.710 174.754 175.510 -0.078 0.000 1.478 323 N CA -0.003 52.977 53.050 -0.116 0.000 0.841 323 N CB 1.158 39.598 38.487 -0.078 0.000 1.512 323 N HN 1.466 nan 8.380 nan 0.000 0.548 324 Q N -1.288 118.466 119.800 -0.078 0.000 2.418 324 Q HA 0.660 5.000 4.340 -0.000 0.000 0.282 324 Q C -0.674 175.274 176.000 -0.087 0.000 1.044 324 Q CA -1.356 54.403 55.803 -0.073 0.000 0.813 324 Q CB 1.712 30.402 28.738 -0.079 0.000 1.428 324 Q HN 0.720 nan 8.270 nan 0.000 0.402 325 G N 1.291 110.048 108.800 -0.072 0.000 2.507 325 G HA2 0.501 4.461 3.960 -0.000 0.000 0.271 325 G HA3 0.501 4.461 3.960 -0.000 0.000 0.271 325 G C -0.296 174.534 174.900 -0.116 0.000 1.189 325 G CA -0.742 44.312 45.100 -0.076 0.000 0.859 325 G HN 0.557 nan 8.290 nan 0.000 0.542 335 K N 2.081 122.500 120.400 0.031 0.000 2.484 335 K HA 0.065 4.385 4.320 -0.000 0.000 0.280 335 K C -0.503 176.168 176.600 0.118 0.000 1.013 335 K CA -0.004 56.324 56.287 0.068 0.000 1.029 335 K CB 0.365 32.887 32.500 0.037 0.000 0.902 335 K HN 0.427 nan 8.250 nan 0.000 0.481 336 Y N 1.266 121.573 120.300 0.012 0.000 2.610 336 Y HA 0.026 4.576 4.550 -0.000 0.000 0.332 336 Y C 1.340 177.245 175.900 0.009 0.000 1.201 336 Y CA 1.592 59.696 58.100 0.007 0.000 1.465 336 Y CB 0.433 38.890 38.460 -0.006 0.000 1.283 336 Y HN 0.935 nan 8.280 nan 0.000 0.563 337 G N 3.436 111.925 108.800 -0.519 0.000 2.168 337 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 337 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 337 G C -0.781 174.020 174.900 -0.165 0.000 0.997 337 G CA 0.272 45.108 45.100 -0.441 0.000 0.708 337 G HN 0.735 nan 8.290 nan 0.000 0.520 338 V N 0.468 120.334 119.914 -0.079 0.000 2.495 338 V HA 0.686 4.806 4.120 -0.000 0.000 0.298 338 V C 0.917 177.012 176.094 0.002 0.000 1.031 338 V CA -0.137 62.133 62.300 -0.051 0.000 0.871 338 V CB 1.740 33.537 31.823 -0.042 0.000 0.988 338 V HN 0.554 nan 8.190 nan 0.000 0.432 339 S N 3.899 119.574 115.700 -0.042 0.000 2.552 339 S HA 0.166 4.636 4.470 -0.000 0.000 0.289 339 S C 0.998 175.555 174.600 -0.071 0.000 1.304 339 S CA -0.180 58.012 58.200 -0.013 0.000 1.063 339 S CB 0.179 63.347 63.200 -0.054 0.000 0.848 339 S HN 0.707 nan 8.310 nan 0.000 0.499 340 I N 2.190 122.680 120.570 -0.134 0.000 3.875 340 I HA 0.221 4.391 4.170 -0.000 0.000 0.329 340 I C 0.801 176.882 176.117 -0.059 0.000 1.295 340 I CA -0.190 60.974 61.300 -0.225 0.000 1.129 340 I CB -0.518 37.140 38.000 -0.571 0.000 1.008 340 I HN 0.641 nan 8.210 nan 0.000 0.413 341 T N -2.319 112.257 114.554 0.036 0.000 1.654 341 T HA 0.307 4.657 4.350 -0.000 0.000 0.183 341 T C 0.081 174.808 174.700 0.045 0.000 0.710 341 T CA -0.386 61.769 62.100 0.093 0.000 1.182 341 T CB -0.224 68.755 68.868 0.185 0.000 3.311 341 T HN -0.005 nan 8.240 nan 0.000 0.424 342 D N 1.907 122.337 120.400 0.050 0.000 2.362 342 D HA 0.536 5.176 4.640 -0.000 0.000 0.242 342 D C 0.100 176.378 176.300 -0.037 0.000 1.132 342 D CA -0.043 53.964 54.000 0.012 0.000 0.907 342 D CB 0.777 41.571 40.800 -0.010 0.000 1.195 342 D HN 0.803 nan 8.370 nan 0.000 0.429 343 A N 1.239 124.037 122.820 -0.035 0.000 2.425 343 A HA 0.359 4.679 4.320 -0.000 0.000 0.249 343 A C -0.065 177.436 177.584 -0.138 0.000 1.084 343 A CA -0.298 51.665 52.037 -0.122 0.000 0.781 343 A CB 0.199 19.185 19.000 -0.023 0.000 1.019 343 A HN 0.633 nan 8.150 nan 0.000 0.490 344 C N 1.731 120.857 119.300 -0.290 0.000 2.562 344 C HA 0.633 5.093 4.460 -0.000 0.000 0.332 344 C C 0.625 175.476 174.990 -0.231 0.000 1.201 344 C CA -0.675 58.234 59.018 -0.181 0.000 1.803 344 C CB 0.765 28.413 27.740 -0.153 0.000 2.328 344 C HN 0.861 nan 8.230 nan 0.000 0.500 345 I N 1.170 121.758 120.570 0.030 0.000 2.882 345 I HA 0.589 4.759 4.170 -0.000 0.000 0.286 345 I C 0.670 176.812 176.117 0.042 0.000 1.139 345 I CA 0.283 61.651 61.300 0.114 0.000 1.379 345 I CB 0.071 38.163 38.000 0.154 0.000 1.410 345 I HN 0.703 nan 8.210 nan 0.000 0.594 346 G N 2.899 111.741 108.800 0.070 0.000 2.543 346 G HA2 0.065 4.025 3.960 -0.000 0.000 0.290 346 G HA3 0.065 4.025 3.960 -0.000 0.000 0.290 346 G C 0.113 175.111 174.900 0.163 0.000 1.310 346 G CA -0.681 44.487 45.100 0.113 0.000 1.025 346 G HN 1.057 nan 8.290 nan 0.000 0.502 347 W N -0.119 121.223 121.300 0.071 0.000 2.381 347 W HA -0.077 4.583 4.660 -0.000 0.000 0.301 347 W C 1.912 178.450 176.519 0.032 0.000 1.205 347 W CA 1.605 58.986 57.345 0.060 0.000 1.285 347 W CB 0.171 29.651 29.460 0.033 0.000 1.133 347 W HN 0.675 nan 8.180 nan 0.000 0.521 348 E N 0.070 120.207 120.200 -0.105 0.000 2.072 348 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 348 E C 2.116 178.589 176.600 -0.212 0.000 0.985 348 E CA 2.595 58.890 56.400 -0.175 0.000 0.801 348 E CB -0.958 28.744 29.700 0.003 0.000 0.750 348 E HN 0.028 nan 8.360 nan 0.000 0.452 349 T N 0.261 114.745 114.554 -0.115 0.000 2.759 349 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 349 T C 1.873 176.475 174.700 -0.164 0.000 1.042 349 T CA 1.760 63.807 62.100 -0.089 0.000 1.140 349 T CB -0.531 68.338 68.868 0.002 0.000 0.864 349 T HN 0.214 nan 8.240 nan 0.000 0.455 350 T N 2.020 116.413 114.554 -0.267 0.000 2.746 350 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 350 T C 1.941 176.370 174.700 -0.451 0.000 1.039 350 T CA 1.169 63.069 62.100 -0.334 0.000 1.142 350 T CB -0.271 68.355 68.868 -0.403 0.000 0.866 350 T HN 0.548 nan 8.240 nan 0.000 0.444 351 E N 0.928 120.722 120.200 -0.676 0.000 2.058 351 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 351 E C 2.067 178.520 176.600 -0.246 0.000 0.997 351 E CA 1.327 57.436 56.400 -0.485 0.000 0.801 351 E CB -0.153 29.279 29.700 -0.447 0.000 0.746 351 E HN 0.422 nan 8.360 nan 0.000 0.450 352 D N 0.194 120.475 120.400 -0.197 0.000 2.097 352 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 352 D C 2.112 178.361 176.300 -0.086 0.000 0.989 352 D CA 0.718 54.651 54.000 -0.113 0.000 0.827 352 D CB -0.337 40.411 40.800 -0.087 0.000 0.966 352 D HN -0.001 nan 8.370 nan 0.000 0.456 353 V N 0.965 120.828 119.914 -0.084 0.000 2.295 353 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 353 V C 2.585 178.665 176.094 -0.024 0.000 1.049 353 V CA 1.221 63.504 62.300 -0.029 0.000 1.024 353 V CB -0.387 31.443 31.823 0.012 0.000 0.648 353 V HN 0.201 nan 8.190 nan 0.000 0.447 354 L N -0.900 120.279 121.223 -0.072 0.000 2.109 354 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 354 L C 2.725 179.565 176.870 -0.050 0.000 1.086 354 L CA 1.286 56.088 54.840 -0.063 0.000 0.760 354 L CB -0.508 41.494 42.059 -0.096 0.000 0.910 354 L HN 0.221 nan 8.230 nan 0.000 0.437 355 R N 0.171 120.634 120.500 -0.062 0.000 2.096 355 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 355 R C 2.254 178.536 176.300 -0.029 0.000 1.127 355 R CA 1.180 57.254 56.100 -0.044 0.000 0.968 355 R CB -0.116 30.154 30.300 -0.050 0.000 0.861 355 R HN 0.312 nan 8.270 nan 0.000 0.440 356 K N 0.256 120.640 120.400 -0.027 0.000 2.103 356 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 356 K C 1.963 178.560 176.600 -0.003 0.000 1.052 356 K CA 0.762 57.039 56.287 -0.016 0.000 0.945 356 K CB -0.118 32.371 32.500 -0.019 0.000 0.722 356 K HN 0.011 nan 8.250 nan 0.000 0.443 357 L N 1.110 122.337 121.223 0.006 0.000 2.056 357 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 357 L C 2.151 179.022 176.870 0.003 0.000 1.078 357 L CA 1.699 56.551 54.840 0.020 0.000 0.749 357 L CB -0.641 41.438 42.059 0.034 0.000 0.901 357 L HN 0.106 nan 8.230 nan 0.000 0.433 358 A N -0.483 122.331 122.820 -0.009 0.000 1.902 358 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 358 A C 2.459 180.037 177.584 -0.009 0.000 1.181 358 A CA 1.812 53.842 52.037 -0.013 0.000 0.623 358 A CB -1.158 17.832 19.000 -0.017 0.000 0.818 358 A HN 0.567 nan 8.150 nan 0.000 0.443 359 A N -0.135 122.680 122.820 -0.009 0.000 1.902 359 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 359 A C 2.498 180.080 177.584 -0.004 0.000 1.181 359 A CA 2.137 54.170 52.037 -0.007 0.000 0.623 359 A CB -0.990 18.004 19.000 -0.009 0.000 0.818 359 A HN 1.075 nan 8.150 nan 0.000 0.443 360 A N -0.618 122.202 122.820 -0.000 0.000 1.933 360 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 360 A C 2.216 179.801 177.584 0.003 0.000 1.175 360 A CA 1.707 53.746 52.037 0.004 0.000 0.628 360 A CB -0.898 18.108 19.000 0.011 0.000 0.814 360 A HN 0.385 nan 8.150 nan 0.000 0.444 361 V N 0.132 120.047 119.914 0.000 0.000 2.332 361 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 361 V C 2.651 178.742 176.094 -0.005 0.000 1.055 361 V CA 2.294 64.592 62.300 -0.003 0.000 1.038 361 V CB -0.818 31.000 31.823 -0.009 0.000 0.651 361 V HN 0.535 nan 8.190 nan 0.000 0.450 362 R N -0.455 120.042 120.500 -0.005 0.000 2.081 362 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 362 R C 2.417 178.715 176.300 -0.003 0.000 1.131 362 R CA 1.672 57.769 56.100 -0.005 0.000 0.960 362 R CB -0.332 29.965 30.300 -0.006 0.000 0.856 362 R HN 0.588 nan 8.270 nan 0.000 0.436 363 Q N -0.033 119.766 119.800 -0.002 0.000 2.084 363 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 363 Q C 2.162 178.162 176.000 0.000 0.000 0.978 363 Q CA 1.316 57.119 55.803 -0.001 0.000 0.844 363 Q CB -0.087 28.650 28.738 -0.000 0.000 0.898 363 Q HN 0.220 nan 8.270 nan 0.000 0.426 364 R N 0.633 121.134 120.500 0.001 0.000 2.096 364 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 364 R C 2.114 178.414 176.300 0.000 0.000 1.127 364 R CA 1.216 57.317 56.100 0.002 0.000 0.968 364 R CB 0.074 30.376 30.300 0.002 0.000 0.861 364 R HN 0.132 nan 8.270 nan 0.000 0.440 365 R N 0.101 120.600 120.500 -0.002 0.000 2.091 365 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 365 R C 2.097 178.396 176.300 -0.001 0.000 1.136 365 R CA 1.465 57.564 56.100 -0.002 0.000 0.959 365 R CB -0.160 30.138 30.300 -0.004 0.000 0.856 365 R HN 0.298 nan 8.270 nan 0.000 0.437 366 E N 0.319 120.519 120.200 -0.001 0.000 2.077 366 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 366 E C 2.181 178.782 176.600 0.000 0.000 0.989 366 E CA 0.974 57.373 56.400 -0.001 0.000 0.800 366 E CB -0.265 29.434 29.700 -0.001 0.000 0.746 366 E HN 0.122 nan 8.360 nan 0.000 0.452 367 V N 2.039 121.953 119.914 0.001 0.000 2.392 367 V HA -0.197 3.922 4.120 -0.000 0.000 0.249 367 V C 1.190 177.285 176.094 0.002 0.000 1.059 367 V CA 1.112 63.413 62.300 0.002 0.000 1.051 367 V CB -0.477 31.348 31.823 0.003 0.000 0.658 367 V HN 0.197 nan 8.190 nan 0.000 0.455 368 N N 0.000 118.701 118.700 0.002 0.000 1.763 368 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 368 N CA 0.000 53.051 53.050 0.002 0.000 0.885 368 N CB 0.000 38.488 38.487 0.001 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667