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_B DATA FIRST_RESID 23 DATA SEQUENCE VRILGYDPLA SPALLQVQIP ATPTSLETAK RGRREAIDII TGKDDRVLVI DATA SEQUENCE VGPCSIHDLE AAQEYALRLK KLSDELKGDL SIIMRAYLEK PRTTVGWKGL DATA SEQUENCE INDPDVNNTF NINKGLQSAR QLFVNLTNIG LPIGSEMLDT ISPQYLADLV DATA SEQUENCE SFGAIGARTT ESQLHRELAS GLSFPVGFKN GTDGTLNVAV DACQAAAHSH DATA SEQUENCE HFMGVTKHGV AAITTTKGNE HCFVILRGGK KGTNYDAKSV AEAKAQLPAG DATA SEQUENCE SNGLMIDYSH GNSNKDFRNQ PKVNDVVCEQ IANGENAITG VMIESNINEG DATA SEQUENCE NQGIPXXXKA GLKYGVSITD ACIGWETTED VLRKLAAAVR QRREVNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.079 176.094 -0.026 0.000 1.182 23 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 23 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 24 R N 0.727 121.208 120.500 -0.032 0.000 2.509 24 R HA 0.513 4.853 4.340 0.000 0.000 0.300 24 R C -0.242 176.011 176.300 -0.077 0.000 0.985 24 R CA -0.189 55.883 56.100 -0.047 0.000 1.092 24 R CB 0.869 31.147 30.300 -0.037 0.000 1.237 24 R HN 0.355 nan 8.270 nan 0.000 0.546 25 I N 2.036 122.549 120.570 -0.095 0.000 2.297 25 I HA 0.074 4.244 4.170 0.000 0.000 0.291 25 I C 1.436 177.447 176.117 -0.176 0.000 1.033 25 I CA -0.190 61.000 61.300 -0.183 0.000 1.253 25 I CB 1.193 39.049 38.000 -0.239 0.000 1.396 25 I HN 0.073 nan 8.210 nan 0.000 0.476 26 L N 5.372 126.489 121.223 -0.178 0.000 2.109 26 L HA 0.129 4.469 4.340 0.000 0.000 0.207 26 L C 1.166 177.946 176.870 -0.150 0.000 1.086 26 L CA 0.694 55.455 54.840 -0.132 0.000 0.760 26 L CB -0.209 41.787 42.059 -0.106 0.000 0.910 26 L HN 0.807 nan 8.230 nan 0.000 0.437 27 G N -2.480 106.168 108.800 -0.253 0.000 2.349 27 G HA2 0.373 4.333 3.960 0.000 0.000 0.294 27 G HA3 0.373 4.333 3.960 0.000 0.000 0.294 27 G C -2.176 172.471 174.900 -0.421 0.000 1.380 27 G CA -0.686 44.264 45.100 -0.250 0.000 0.811 27 G HN -0.174 nan 8.290 nan 0.000 0.519 28 Y N 0.277 120.575 120.300 -0.004 0.000 2.409 28 Y HA 0.572 5.122 4.550 -0.000 0.000 0.343 28 Y C -0.244 175.658 175.900 0.004 0.000 0.973 28 Y CA -0.753 57.346 58.100 -0.001 0.000 1.064 28 Y CB 2.487 40.948 38.460 0.002 0.000 1.207 28 Y HN 0.309 nan 8.280 nan 0.000 0.452 29 D N 3.537 124.031 120.400 0.157 0.000 2.342 29 D HA 0.346 4.986 4.640 0.000 0.000 0.243 29 D C -2.393 173.963 176.300 0.094 0.000 1.019 29 D CA -1.307 52.753 54.000 0.099 0.000 0.864 29 D CB 1.876 42.714 40.800 0.064 0.000 1.315 29 D HN 0.337 nan 8.370 nan 0.000 0.468 30 P HA 0.240 nan 4.420 nan 0.000 0.271 30 P C -0.871 176.463 177.300 0.057 0.000 1.218 30 P CA -0.531 62.603 63.100 0.058 0.000 0.780 30 P CB 0.837 32.564 31.700 0.046 0.000 0.901 31 L N 1.931 123.192 121.223 0.063 0.000 2.409 31 L HA 0.648 4.988 4.340 0.000 0.000 0.272 31 L C -0.334 176.595 176.870 0.099 0.000 0.980 31 L CA -0.923 53.962 54.840 0.074 0.000 0.826 31 L CB 1.595 43.707 42.059 0.089 0.000 1.268 31 L HN 0.581 nan 8.230 nan 0.000 0.407 32 A N 3.164 126.049 122.820 0.107 0.000 2.498 32 A HA 0.474 4.794 4.320 0.000 0.000 0.239 32 A C 0.495 178.215 177.584 0.226 0.000 1.068 32 A CA 0.438 52.557 52.037 0.137 0.000 0.766 32 A CB -0.255 18.822 19.000 0.129 0.000 1.003 32 A HN 0.997 nan 8.150 nan 0.000 0.497 33 S N 2.468 118.246 115.700 0.129 0.000 2.593 33 S HA 0.344 4.814 4.470 0.000 0.000 0.269 33 S C -1.883 172.661 174.600 -0.093 0.000 1.334 33 S CA -0.720 57.498 58.200 0.029 0.000 1.015 33 S CB 0.522 63.720 63.200 -0.004 0.000 0.912 33 S HN 0.458 nan 8.310 nan 0.000 0.541 34 P HA -0.102 nan 4.420 nan 0.000 0.215 34 P C 1.638 178.794 177.300 -0.240 0.000 1.157 34 P CA 2.091 64.748 63.100 -0.737 0.000 0.874 34 P CB -0.297 30.895 31.700 -0.847 0.000 0.790 35 A N -0.856 121.854 122.820 -0.184 0.000 1.908 35 A HA -0.194 4.126 4.320 0.000 0.000 0.218 35 A C 2.178 179.751 177.584 -0.017 0.000 1.181 35 A CA 1.585 53.569 52.037 -0.088 0.000 0.627 35 A CB -1.688 17.275 19.000 -0.063 0.000 0.818 35 A HN 0.158 nan 8.150 nan 0.000 0.445 36 L N -0.969 120.258 121.223 0.006 0.000 2.017 36 L HA -0.098 4.242 4.340 0.000 0.000 0.208 36 L C 2.269 179.170 176.870 0.052 0.000 1.073 36 L CA 1.918 56.781 54.840 0.037 0.000 0.745 36 L CB -0.549 41.541 42.059 0.052 0.000 0.894 36 L HN 0.342 nan 8.230 nan 0.000 0.432 37 L N -0.686 120.588 121.223 0.085 0.000 2.083 37 L HA -0.232 4.108 4.340 0.000 0.000 0.209 37 L C 2.519 179.434 176.870 0.074 0.000 1.083 37 L CA 1.720 56.626 54.840 0.110 0.000 0.752 37 L CB -0.539 41.658 42.059 0.230 0.000 0.899 37 L HN 0.422 nan 8.230 nan 0.000 0.433 38 Q N -1.595 118.234 119.800 0.048 0.000 2.167 38 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 38 Q C 2.160 178.178 176.000 0.030 0.000 0.970 38 Q CA 1.572 57.395 55.803 0.034 0.000 0.855 38 Q CB -0.104 28.639 28.738 0.009 0.000 0.911 38 Q HN 0.441 nan 8.270 nan 0.000 0.438 39 V N 0.890 120.820 119.914 0.027 0.000 2.379 39 V HA -0.243 3.877 4.120 0.000 0.000 0.245 39 V C 2.035 178.146 176.094 0.029 0.000 1.044 39 V CA 1.669 63.985 62.300 0.026 0.000 1.036 39 V CB -0.408 31.430 31.823 0.024 0.000 0.664 39 V HN 0.354 nan 8.190 nan 0.000 0.453 40 Q N -0.433 119.387 119.800 0.034 0.000 2.119 40 Q HA 0.053 4.393 4.340 0.000 0.000 0.201 40 Q C 0.585 176.604 176.000 0.031 0.000 0.972 40 Q CA 1.059 56.882 55.803 0.032 0.000 0.847 40 Q CB 0.139 28.899 28.738 0.036 0.000 0.903 40 Q HN 0.531 nan 8.270 nan 0.000 0.433 41 I N 2.098 122.690 120.570 0.036 0.000 2.750 41 I HA 0.250 4.420 4.170 0.000 0.000 0.279 41 I C -2.396 173.745 176.117 0.040 0.000 1.206 41 I CA -2.088 59.234 61.300 0.037 0.000 1.101 41 I CB 1.199 39.221 38.000 0.037 0.000 1.431 41 I HN -0.117 nan 8.210 nan 0.000 0.551 42 P HA 0.188 nan 4.420 nan 0.000 0.275 42 P C -0.162 177.161 177.300 0.039 0.000 1.228 42 P CA -0.184 62.937 63.100 0.035 0.000 0.786 42 P CB 1.250 32.967 31.700 0.028 0.000 0.927 43 A N 2.911 125.756 122.820 0.042 0.000 2.425 43 A HA 0.423 4.743 4.320 0.000 0.000 0.249 43 A C 0.919 178.523 177.584 0.033 0.000 1.084 43 A CA -0.060 52.003 52.037 0.044 0.000 0.781 43 A CB -0.573 18.456 19.000 0.047 0.000 1.019 43 A HN 0.656 nan 8.150 nan 0.000 0.490 44 T N 0.565 115.138 114.554 0.031 0.000 2.868 44 T HA 0.376 4.726 4.350 0.000 0.000 0.292 44 T C -1.849 172.864 174.700 0.021 0.000 1.028 44 T CA -1.184 60.930 62.100 0.024 0.000 1.059 44 T CB 0.601 69.482 68.868 0.021 0.000 0.991 44 T HN 0.343 nan 8.240 nan 0.000 0.531 45 P HA -0.068 nan 4.420 nan 0.000 0.216 45 P C 1.634 178.943 177.300 0.014 0.000 1.150 45 P CA 1.131 64.240 63.100 0.016 0.000 0.837 45 P CB -0.250 31.458 31.700 0.013 0.000 0.786 46 T N -0.950 113.611 114.554 0.013 0.000 2.708 46 T HA -0.121 4.229 4.350 0.000 0.000 0.266 46 T C 1.990 176.696 174.700 0.010 0.000 1.037 46 T CA 1.765 63.870 62.100 0.010 0.000 1.146 46 T CB -0.962 67.911 68.868 0.008 0.000 0.865 46 T HN 0.094 nan 8.240 nan 0.000 0.435 47 S N 1.204 116.913 115.700 0.015 0.000 2.365 47 S HA -0.080 4.390 4.470 0.000 0.000 0.225 47 S C 1.936 176.544 174.600 0.014 0.000 1.039 47 S CA 0.880 59.089 58.200 0.015 0.000 1.033 47 S CB -0.436 62.782 63.200 0.029 0.000 0.887 47 S HN 0.157 nan 8.310 nan 0.000 0.447 48 L N 1.425 122.660 121.223 0.019 0.000 2.056 48 L HA 0.013 4.353 4.340 0.000 0.000 0.207 48 L C 2.492 179.372 176.870 0.018 0.000 1.078 48 L CA 1.655 56.508 54.840 0.022 0.000 0.749 48 L CB -1.330 40.744 42.059 0.025 0.000 0.901 48 L HN 0.216 nan 8.230 nan 0.000 0.433 49 E N -0.734 119.474 120.200 0.014 0.000 2.110 49 E HA -0.161 4.189 4.350 0.000 0.000 0.193 49 E C 2.083 178.687 176.600 0.007 0.000 0.988 49 E CA 1.708 58.115 56.400 0.012 0.000 0.804 49 E CB -0.160 29.546 29.700 0.010 0.000 0.745 49 E HN 0.382 nan 8.360 nan 0.000 0.458 50 T N 0.140 114.695 114.554 0.002 0.000 2.708 50 T HA -0.136 4.214 4.350 0.000 0.000 0.266 50 T C 1.798 176.490 174.700 -0.012 0.000 1.037 50 T CA 1.649 63.745 62.100 -0.007 0.000 1.146 50 T CB -0.535 68.325 68.868 -0.012 0.000 0.865 50 T HN 0.350 nan 8.240 nan 0.000 0.435 51 A N 1.397 124.209 122.820 -0.014 0.000 1.902 51 A HA -0.125 4.195 4.320 0.000 0.000 0.217 51 A C 2.261 179.849 177.584 0.007 0.000 1.181 51 A CA 1.811 53.835 52.037 -0.022 0.000 0.623 51 A CB -0.450 18.539 19.000 -0.019 0.000 0.818 51 A HN 0.381 nan 8.150 nan 0.000 0.443 52 K N -0.634 119.779 120.400 0.021 0.000 2.026 52 K HA -0.107 4.213 4.320 0.000 0.000 0.208 52 K C 2.310 178.926 176.600 0.026 0.000 1.048 52 K CA 1.615 57.922 56.287 0.034 0.000 0.929 52 K CB -0.205 32.315 32.500 0.032 0.000 0.713 52 K HN 0.496 nan 8.250 nan 0.000 0.439 53 R N -0.011 120.497 120.500 0.013 0.000 2.081 53 R HA -0.114 4.226 4.340 0.000 0.000 0.235 53 R C 2.218 178.520 176.300 0.005 0.000 1.131 53 R CA 1.810 57.915 56.100 0.007 0.000 0.960 53 R CB -0.590 29.710 30.300 0.002 0.000 0.856 53 R HN 0.332 nan 8.270 nan 0.000 0.436 54 G N 0.610 109.410 108.800 0.001 0.000 2.440 54 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 54 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 54 G C 1.395 176.307 174.900 0.021 0.000 1.154 54 G CA 0.784 45.884 45.100 0.001 0.000 0.767 54 G HN 0.331 nan 8.290 nan 0.000 0.552 55 R N -0.065 120.460 120.500 0.041 0.000 2.080 55 R HA -0.005 4.335 4.340 0.000 0.000 0.236 55 R C 2.836 179.153 176.300 0.029 0.000 1.137 55 R CA 1.325 57.470 56.100 0.075 0.000 0.943 55 R CB -0.336 30.033 30.300 0.115 0.000 0.846 55 R HN 0.260 nan 8.270 nan 0.000 0.431 56 R N 0.741 121.251 120.500 0.017 0.000 2.091 56 R HA -0.155 4.185 4.340 0.000 0.000 0.238 56 R C 2.200 178.485 176.300 -0.024 0.000 1.136 56 R CA 1.634 57.731 56.100 -0.004 0.000 0.959 56 R CB -0.190 30.114 30.300 0.006 0.000 0.856 56 R HN 0.412 nan 8.270 nan 0.000 0.437 57 E N 0.248 120.437 120.200 -0.017 0.000 2.106 57 E HA -0.140 4.210 4.350 0.000 0.000 0.192 57 E C 2.046 178.619 176.600 -0.045 0.000 0.984 57 E CA 1.006 57.389 56.400 -0.029 0.000 0.806 57 E CB -0.067 29.618 29.700 -0.024 0.000 0.750 57 E HN 0.349 nan 8.360 nan 0.000 0.458 58 A N 1.339 124.139 122.820 -0.034 0.000 1.877 58 A HA -0.170 4.150 4.320 0.000 0.000 0.216 58 A C 2.186 179.718 177.584 -0.087 0.000 1.186 58 A CA 1.050 53.061 52.037 -0.043 0.000 0.620 58 A CB -0.602 18.421 19.000 0.039 0.000 0.822 58 A HN 0.118 nan 8.150 nan 0.000 0.443 59 I N 0.079 120.577 120.570 -0.120 0.000 2.163 59 I HA -0.282 3.888 4.170 0.000 0.000 0.243 59 I C 1.878 177.903 176.117 -0.152 0.000 1.085 59 I CA 1.692 62.841 61.300 -0.252 0.000 1.347 59 I CB -0.489 37.286 38.000 -0.376 0.000 1.044 59 I HN 0.235 nan 8.210 nan 0.000 0.408 60 D N 0.725 121.068 120.400 -0.096 0.000 2.182 60 D HA -0.136 4.504 4.640 0.000 0.000 0.201 60 D C 2.209 178.473 176.300 -0.061 0.000 0.986 60 D CA 1.318 55.282 54.000 -0.060 0.000 0.847 60 D CB -0.139 40.637 40.800 -0.040 0.000 0.942 60 D HN 0.365 nan 8.370 nan 0.000 0.467 61 I N 0.905 121.426 120.570 -0.081 0.000 2.233 61 I HA -0.155 4.015 4.170 0.000 0.000 0.243 61 I C 2.418 178.469 176.117 -0.111 0.000 1.093 61 I CA 0.642 61.887 61.300 -0.091 0.000 1.380 61 I CB -0.227 37.709 38.000 -0.108 0.000 1.067 61 I HN 0.004 nan 8.210 nan 0.000 0.413 62 I N -0.938 119.541 120.570 -0.152 0.000 2.676 62 I HA -0.131 4.039 4.170 0.000 0.000 0.259 62 I C 1.977 178.059 176.117 -0.058 0.000 1.194 62 I CA 1.540 62.735 61.300 -0.176 0.000 1.473 62 I CB -0.690 37.134 38.000 -0.294 0.000 1.096 62 I HN 0.216 nan 8.210 nan 0.000 0.443 63 T N -2.381 112.153 114.554 -0.033 0.000 3.145 63 T HA 0.479 4.829 4.350 0.000 0.000 0.255 63 T C 1.450 176.154 174.700 0.006 0.000 1.039 63 T CA 0.195 62.305 62.100 0.016 0.000 0.928 63 T CB 0.141 69.035 68.868 0.044 0.000 1.029 63 T HN 0.694 nan 8.240 nan 0.000 0.554 64 G N 1.907 110.698 108.800 -0.015 0.000 2.148 64 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 64 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 64 G C 0.797 175.692 174.900 -0.007 0.000 0.981 64 G CA 0.549 45.643 45.100 -0.010 0.000 0.670 64 G HN 0.577 nan 8.290 nan 0.000 0.528 65 K N -0.472 119.922 120.400 -0.010 0.000 2.228 65 K HA 0.091 4.411 4.320 0.000 0.000 0.202 65 K C 0.606 177.198 176.600 -0.012 0.000 1.051 65 K CA 1.011 57.293 56.287 -0.008 0.000 0.960 65 K CB 0.159 32.655 32.500 -0.007 0.000 0.743 65 K HN 0.406 nan 8.250 nan 0.000 0.458 66 D N 0.085 120.472 120.400 -0.021 0.000 2.619 66 D HA 0.018 4.658 4.640 0.000 0.000 0.241 66 D C -0.717 175.567 176.300 -0.025 0.000 1.087 66 D CA -0.724 53.262 54.000 -0.023 0.000 0.851 66 D CB 1.558 42.341 40.800 -0.029 0.000 1.474 66 D HN -0.018 nan 8.370 nan 0.000 0.478 67 D N 1.722 122.110 120.400 -0.020 0.000 2.340 67 D HA 0.049 4.689 4.640 0.000 0.000 0.217 67 D C 0.272 176.559 176.300 -0.022 0.000 1.081 67 D CA -0.177 53.812 54.000 -0.019 0.000 0.842 67 D CB 0.048 40.841 40.800 -0.012 0.000 0.934 67 D HN 0.134 nan 8.370 nan 0.000 0.511 68 R N -0.036 120.447 120.500 -0.027 0.000 2.707 68 R HA 0.429 4.769 4.340 0.000 0.000 0.270 68 R C -0.305 175.969 176.300 -0.043 0.000 1.083 68 R CA -0.537 55.545 56.100 -0.031 0.000 1.182 68 R CB 1.192 31.472 30.300 -0.033 0.000 1.084 68 R HN -0.059 nan 8.270 nan 0.000 0.528 69 V N 2.896 122.783 119.914 -0.044 0.000 2.472 69 V HA 0.156 4.276 4.120 0.000 0.000 0.290 69 V C -0.276 175.770 176.094 -0.080 0.000 1.037 69 V CA -0.750 61.514 62.300 -0.060 0.000 0.908 69 V CB 1.553 33.350 31.823 -0.043 0.000 0.985 69 V HN 0.429 nan 8.190 nan 0.000 0.454 70 L N 6.762 127.917 121.223 -0.113 0.000 2.319 70 L HA 0.521 4.861 4.340 0.000 0.000 0.280 70 L C -0.395 176.383 176.870 -0.152 0.000 1.099 70 L CA 0.561 55.319 54.840 -0.137 0.000 0.828 70 L CB 1.182 43.131 42.059 -0.185 0.000 1.150 70 L HN 0.435 nan 8.230 nan 0.000 0.442 71 V N 6.819 126.648 119.914 -0.142 0.000 2.444 71 V HA 0.427 4.547 4.120 0.000 0.000 0.294 71 V C -0.277 175.720 176.094 -0.161 0.000 1.022 71 V CA -0.606 61.601 62.300 -0.154 0.000 0.850 71 V CB 1.588 33.342 31.823 -0.115 0.000 0.992 71 V HN 0.504 nan 8.190 nan 0.000 0.426 72 I N 5.867 126.313 120.570 -0.207 0.000 2.306 72 I HA 0.513 4.683 4.170 0.000 0.000 0.288 72 I C -0.210 175.844 176.117 -0.106 0.000 1.036 72 I CA -0.392 60.796 61.300 -0.186 0.000 1.221 72 I CB 1.182 38.980 38.000 -0.336 0.000 1.385 72 I HN 0.375 nan 8.210 nan 0.000 0.472 73 V N 5.865 125.761 119.914 -0.030 0.000 2.760 73 V HA 1.010 5.130 4.120 0.000 0.000 0.309 73 V C -0.156 175.999 176.094 0.102 0.000 1.077 73 V CA 0.288 62.598 62.300 0.017 0.000 0.910 73 V CB 1.700 33.545 31.823 0.037 0.000 1.008 73 V HN 1.038 nan 8.190 nan 0.000 0.424 74 G N 5.810 114.626 108.800 0.027 0.000 2.356 74 G HA2 0.278 4.238 3.960 0.000 0.000 0.288 74 G HA3 0.278 4.238 3.960 0.000 0.000 0.288 74 G C -3.539 171.202 174.900 -0.265 0.000 1.302 74 G CA -0.543 44.469 45.100 -0.147 0.000 0.887 74 G HN 0.659 nan 8.290 nan 0.000 0.521 75 P HA 0.199 nan 4.420 nan 0.000 0.268 75 P C 1.278 178.464 177.300 -0.188 0.000 1.208 75 P CA 0.028 62.971 63.100 -0.261 0.000 0.777 75 P CB 0.946 32.505 31.700 -0.236 0.000 0.875 76 C N 1.788 121.014 119.300 -0.123 0.000 2.413 76 C HA -0.063 4.397 4.460 0.000 0.000 0.276 76 C C 0.995 175.980 174.990 -0.007 0.000 1.248 76 C CA 1.861 60.831 59.018 -0.080 0.000 1.742 76 C CB -1.405 26.336 27.740 0.002 0.000 2.017 76 C HN 0.751 nan 8.230 nan 0.000 0.481 77 S N -0.404 115.349 115.700 0.088 0.000 2.579 77 S HA 0.686 5.156 4.470 0.000 0.000 0.272 77 S C -1.198 173.538 174.600 0.227 0.000 1.141 77 S CA -0.797 57.537 58.200 0.224 0.000 0.843 77 S CB 1.132 64.558 63.200 0.376 0.000 1.122 77 S HN 0.185 nan 8.310 nan 0.000 0.468 78 I N 3.838 124.562 120.570 0.256 0.000 2.321 78 I HA 0.347 4.517 4.170 0.000 0.000 0.291 78 I C 1.033 177.347 176.117 0.329 0.000 0.998 78 I CA -0.348 61.062 61.300 0.183 0.000 1.227 78 I CB 0.787 38.873 38.000 0.143 0.000 1.368 78 I HN 1.083 nan 8.210 nan 0.000 0.466 79 H N 2.696 121.850 119.070 0.140 0.000 3.170 79 H HA 0.292 4.848 4.556 0.000 0.000 0.264 79 H C -0.775 174.565 175.328 0.019 0.000 1.113 79 H CA -0.227 55.883 56.048 0.105 0.000 1.194 79 H CB 1.316 30.967 29.762 -0.185 0.000 1.553 79 H HN 0.494 nan 8.280 nan 0.000 0.538 80 D N 1.091 121.270 120.400 -0.369 0.000 2.479 80 D HA 0.140 4.780 4.640 0.000 0.000 0.246 80 D C 0.553 176.762 176.300 -0.153 0.000 1.336 80 D CA -0.560 53.267 54.000 -0.287 0.000 0.967 80 D CB 1.559 42.054 40.800 -0.509 0.000 1.275 80 D HN -0.013 nan 8.370 nan 0.000 0.577 81 L N 3.119 124.311 121.223 -0.051 0.000 2.083 81 L HA -0.030 4.310 4.340 0.000 0.000 0.209 81 L C 2.171 179.040 176.870 -0.001 0.000 1.083 81 L CA 1.580 56.415 54.840 -0.008 0.000 0.752 81 L CB -0.240 41.828 42.059 0.015 0.000 0.899 81 L HN 0.557 nan 8.230 nan 0.000 0.433 82 E N -1.032 119.172 120.200 0.008 0.000 2.072 82 E HA -0.156 4.194 4.350 0.000 0.000 0.190 82 E C 2.268 178.909 176.600 0.068 0.000 0.982 82 E CA 0.960 57.390 56.400 0.050 0.000 0.803 82 E CB -0.149 29.599 29.700 0.080 0.000 0.755 82 E HN 0.497 nan 8.360 nan 0.000 0.453 83 A N 1.442 124.261 122.820 -0.001 0.000 1.933 83 A HA -0.101 4.219 4.320 0.000 0.000 0.218 83 A C 2.363 179.893 177.584 -0.090 0.000 1.175 83 A CA 1.592 53.538 52.037 -0.152 0.000 0.628 83 A CB -0.527 18.114 19.000 -0.599 0.000 0.814 83 A HN 0.290 nan 8.150 nan 0.000 0.444 84 A N -1.013 121.759 122.820 -0.080 0.000 1.933 84 A HA -0.204 4.116 4.320 0.000 0.000 0.218 84 A C 2.142 179.760 177.584 0.057 0.000 1.175 84 A CA 2.098 54.129 52.037 -0.010 0.000 0.628 84 A CB -0.482 18.515 19.000 -0.005 0.000 0.814 84 A HN 0.521 nan 8.150 nan 0.000 0.444 85 Q N -0.154 119.668 119.800 0.037 0.000 2.079 85 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 85 Q C 1.973 177.980 176.000 0.012 0.000 0.974 85 Q CA 2.090 57.913 55.803 0.032 0.000 0.840 85 Q CB -0.295 28.459 28.738 0.026 0.000 0.898 85 Q HN 0.789 nan 8.270 nan 0.000 0.430 86 E N -1.364 118.850 120.200 0.023 0.000 2.051 86 E HA -0.253 4.097 4.350 0.000 0.000 0.192 86 E C 1.794 178.332 176.600 -0.104 0.000 0.991 86 E CA 1.185 57.575 56.400 -0.016 0.000 0.799 86 E CB -0.348 29.393 29.700 0.067 0.000 0.748 86 E HN 0.541 nan 8.360 nan 0.000 0.449 87 Y N 0.745 120.947 120.300 -0.162 0.000 2.128 87 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 87 Y C 2.143 177.910 175.900 -0.222 0.000 1.154 87 Y CA 2.066 60.032 58.100 -0.224 0.000 1.149 87 Y CB -0.557 37.828 38.460 -0.125 0.000 0.976 87 Y HN 0.166 nan 8.280 nan 0.000 0.505 88 A N 0.188 123.016 122.820 0.014 0.000 1.908 88 A HA -0.189 4.131 4.320 0.000 0.000 0.218 88 A C 2.270 179.768 177.584 -0.144 0.000 1.181 88 A CA 1.947 53.971 52.037 -0.022 0.000 0.627 88 A CB -1.174 17.850 19.000 0.041 0.000 0.818 88 A HN 0.576 nan 8.150 nan 0.000 0.445 89 L N -1.145 119.982 121.223 -0.160 0.000 2.093 89 L HA -0.178 4.162 4.340 0.000 0.000 0.208 89 L C 2.866 179.585 176.870 -0.251 0.000 1.085 89 L CA 1.346 56.089 54.840 -0.161 0.000 0.755 89 L CB -0.422 41.561 42.059 -0.127 0.000 0.904 89 L HN 0.358 nan 8.230 nan 0.000 0.435 90 R N -0.465 119.758 120.500 -0.462 0.000 2.075 90 R HA -0.163 4.177 4.340 0.000 0.000 0.232 90 R C 2.202 178.214 176.300 -0.479 0.000 1.126 90 R CA 1.147 56.842 56.100 -0.675 0.000 0.963 90 R CB -0.527 28.860 30.300 -1.522 0.000 0.858 90 R HN 0.173 nan 8.270 nan 0.000 0.435 91 L N 1.549 122.474 121.223 -0.497 0.000 2.093 91 L HA -0.129 4.211 4.340 0.000 0.000 0.208 91 L C 2.179 179.040 176.870 -0.015 0.000 1.085 91 L CA 1.801 56.582 54.840 -0.098 0.000 0.755 91 L CB -0.354 41.637 42.059 -0.113 0.000 0.904 91 L HN -0.100 nan 8.230 nan 0.000 0.435 92 K N 0.241 120.602 120.400 -0.065 0.000 2.057 92 K HA -0.218 4.102 4.320 0.000 0.000 0.207 92 K C 2.231 178.820 176.600 -0.018 0.000 1.049 92 K CA 1.811 58.080 56.287 -0.031 0.000 0.931 92 K CB -0.327 32.148 32.500 -0.041 0.000 0.714 92 K HN 0.319 nan 8.250 nan 0.000 0.440 93 K N -0.142 120.239 120.400 -0.032 0.000 2.032 93 K HA -0.155 4.165 4.320 0.000 0.000 0.209 93 K C 2.017 178.635 176.600 0.031 0.000 1.048 93 K CA 1.557 57.840 56.287 -0.007 0.000 0.927 93 K CB -0.302 32.185 32.500 -0.022 0.000 0.712 93 K HN 0.160 nan 8.250 nan 0.000 0.441 94 L N 0.940 122.210 121.223 0.079 0.000 2.083 94 L HA -0.137 4.203 4.340 0.000 0.000 0.209 94 L C 2.359 179.261 176.870 0.053 0.000 1.083 94 L CA 1.882 56.784 54.840 0.103 0.000 0.752 94 L CB -0.789 41.392 42.059 0.204 0.000 0.899 94 L HN 0.209 nan 8.230 nan 0.000 0.433 95 S N -0.826 114.900 115.700 0.043 0.000 2.356 95 S HA -0.213 4.257 4.470 0.000 0.000 0.223 95 S C 1.750 176.355 174.600 0.009 0.000 1.032 95 S CA 1.583 59.795 58.200 0.020 0.000 1.005 95 S CB -0.447 62.761 63.200 0.014 0.000 0.867 95 S HN 0.574 nan 8.310 nan 0.000 0.449 96 D N 0.965 121.370 120.400 0.008 0.000 2.149 96 D HA -0.121 4.519 4.640 0.000 0.000 0.198 96 D C 1.950 178.253 176.300 0.004 0.000 0.990 96 D CA 1.216 55.218 54.000 0.003 0.000 0.839 96 D CB -0.443 40.358 40.800 0.001 0.000 0.948 96 D HN 0.699 nan 8.370 nan 0.000 0.460 97 E N 0.033 120.239 120.200 0.010 0.000 2.107 97 E HA -0.066 4.284 4.350 0.000 0.000 0.191 97 E C 1.529 178.131 176.600 0.003 0.000 0.982 97 E CA 0.436 56.841 56.400 0.008 0.000 0.809 97 E CB 0.128 29.837 29.700 0.015 0.000 0.756 97 E HN 0.243 nan 8.360 nan 0.000 0.459 98 L N 1.184 122.409 121.223 0.003 0.000 2.700 98 L HA 0.148 4.488 4.340 0.000 0.000 0.234 98 L C 1.976 178.841 176.870 -0.007 0.000 1.156 98 L CA -0.101 54.737 54.840 -0.004 0.000 0.946 98 L CB 0.095 42.150 42.059 -0.007 0.000 1.216 98 L HN 0.061 nan 8.230 nan 0.000 0.493 99 K N 0.229 120.626 120.400 -0.006 0.000 2.280 99 K HA -0.059 4.261 4.320 0.000 0.000 0.202 99 K C 1.798 178.392 176.600 -0.011 0.000 1.047 99 K CA 1.305 57.587 56.287 -0.009 0.000 0.942 99 K CB -0.369 32.127 32.500 -0.007 0.000 0.739 99 K HN 0.197 nan 8.250 nan 0.000 0.457 100 G N 1.271 110.065 108.800 -0.009 0.000 2.470 100 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 100 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 100 G C 0.770 175.663 174.900 -0.012 0.000 1.121 100 G CA 0.907 46.001 45.100 -0.009 0.000 0.766 100 G HN 0.378 nan 8.290 nan 0.000 0.553 101 D N -1.020 119.372 120.400 -0.013 0.000 2.461 101 D HA 0.198 4.838 4.640 0.000 0.000 0.266 101 D C 0.680 176.967 176.300 -0.021 0.000 1.085 101 D CA 0.110 54.100 54.000 -0.015 0.000 0.887 101 D CB 0.856 41.648 40.800 -0.013 0.000 1.309 101 D HN 0.204 nan 8.370 nan 0.000 0.498 102 L N 0.441 121.650 121.223 -0.023 0.000 2.386 102 L HA 0.432 4.772 4.340 0.000 0.000 0.271 102 L C -0.304 176.547 176.870 -0.032 0.000 0.993 102 L CA -0.710 54.111 54.840 -0.032 0.000 0.819 102 L CB 2.638 44.678 42.059 -0.032 0.000 1.294 102 L HN -0.243 nan 8.230 nan 0.000 0.414 103 S N 3.282 118.956 115.700 -0.044 0.000 2.448 103 S HA 0.627 5.097 4.470 0.000 0.000 0.320 103 S C -0.569 174.001 174.600 -0.050 0.000 1.071 103 S CA -0.440 57.735 58.200 -0.043 0.000 1.113 103 S CB 0.150 63.321 63.200 -0.049 0.000 0.972 103 S HN 0.425 nan 8.310 nan 0.000 0.465 104 I N 5.992 126.541 120.570 -0.035 0.000 2.354 104 I HA 0.475 4.645 4.170 0.000 0.000 0.292 104 I C -0.433 175.669 176.117 -0.025 0.000 0.989 104 I CA -0.596 60.686 61.300 -0.030 0.000 1.188 104 I CB 1.507 39.504 38.000 -0.005 0.000 1.342 104 I HN 0.511 nan 8.210 nan 0.000 0.457 105 I N 6.459 127.007 120.570 -0.036 0.000 2.465 105 I HA 0.359 4.529 4.170 0.000 0.000 0.291 105 I C -0.127 175.995 176.117 0.009 0.000 1.014 105 I CA -0.649 60.636 61.300 -0.024 0.000 1.093 105 I CB 2.026 39.999 38.000 -0.044 0.000 1.267 105 I HN 0.564 nan 8.210 nan 0.000 0.431 106 M N 5.823 125.445 119.600 0.036 0.000 2.217 106 M HA 0.295 4.775 4.480 0.000 0.000 0.354 106 M C -0.069 176.288 176.300 0.095 0.000 1.225 106 M CA -0.121 55.233 55.300 0.091 0.000 1.137 106 M CB 0.475 33.143 32.600 0.113 0.000 1.576 106 M HN 0.476 nan 8.290 nan 0.000 0.461 107 R N 3.892 124.458 120.500 0.109 0.000 2.404 107 R HA 0.254 4.594 4.340 0.000 0.000 0.315 107 R C -0.482 175.931 176.300 0.188 0.000 1.032 107 R CA 0.032 56.241 56.100 0.182 0.000 0.992 107 R CB 0.152 30.413 30.300 -0.066 0.000 0.959 107 R HN 0.719 nan 8.270 nan 0.000 0.428 108 A N 4.747 127.749 122.820 0.303 0.000 3.204 108 A HA 0.222 4.542 4.320 0.000 0.000 0.327 108 A C -1.163 176.685 177.584 0.440 0.000 0.998 108 A CA -0.576 51.627 52.037 0.278 0.000 0.891 108 A CB 0.256 19.337 19.000 0.137 0.000 1.061 108 A HN 0.562 nan 8.150 nan 0.000 0.478 109 Y N 0.768 121.150 120.300 0.137 0.000 2.393 109 Y HA 0.279 4.829 4.550 -0.000 0.000 0.338 109 Y C 1.104 177.062 175.900 0.096 0.000 1.029 109 Y CA -0.442 57.732 58.100 0.123 0.000 1.239 109 Y CB 0.954 39.467 38.460 0.088 0.000 1.170 109 Y HN 0.493 nan 8.280 nan 0.000 0.515 110 L N 1.939 123.241 121.223 0.132 0.000 2.513 110 L HA 0.223 4.563 4.340 0.000 0.000 0.222 110 L C -0.035 176.775 176.870 -0.101 0.000 1.096 110 L CA 0.530 55.370 54.840 0.000 0.000 0.857 110 L CB 0.238 42.244 42.059 -0.088 0.000 1.026 110 L HN 0.507 nan 8.230 nan 0.000 0.469 111 E N 0.699 120.856 120.200 -0.072 0.000 2.260 111 E HA 0.361 4.711 4.350 0.000 0.000 0.266 111 E C -1.047 175.519 176.600 -0.057 0.000 0.887 111 E CA -0.666 55.665 56.400 -0.115 0.000 0.777 111 E CB 1.952 31.594 29.700 -0.096 0.000 1.205 111 E HN -0.172 nan 8.360 nan 0.000 0.414 112 K N 3.094 123.435 120.400 -0.098 0.000 2.413 112 K HA 0.392 4.712 4.320 0.000 0.000 0.257 112 K C -2.608 173.978 176.600 -0.023 0.000 0.946 112 K CA -2.446 53.828 56.287 -0.023 0.000 0.823 112 K CB 1.649 34.133 32.500 -0.025 0.000 1.109 112 K HN 0.333 nan 8.250 nan 0.000 0.427 113 P HA 0.276 nan 4.420 nan 0.000 0.287 113 P C -0.500 176.811 177.300 0.018 0.000 1.281 113 P CA -0.559 62.537 63.100 -0.006 0.000 0.781 113 P CB 0.842 32.529 31.700 -0.021 0.000 0.903 114 R N 2.155 122.665 120.500 0.017 0.000 2.540 114 R HA 0.334 4.674 4.340 0.000 0.000 0.287 114 R C 1.467 177.784 176.300 0.029 0.000 0.980 114 R CA -0.609 55.512 56.100 0.035 0.000 0.966 114 R CB -0.289 30.036 30.300 0.042 0.000 1.106 114 R HN 0.385 nan 8.270 nan 0.000 0.480 115 T N 0.628 115.204 114.554 0.038 0.000 2.684 115 T HA -0.158 4.192 4.350 0.000 0.000 0.267 115 T C 1.374 176.089 174.700 0.025 0.000 1.036 115 T CA 2.502 64.621 62.100 0.031 0.000 1.148 115 T CB 0.138 69.029 68.868 0.038 0.000 0.863 115 T HN 0.806 nan 8.240 nan 0.000 0.436 116 T N -0.812 113.759 114.554 0.029 0.000 3.463 116 T HA 0.477 4.827 4.350 0.000 0.000 0.203 116 T C 0.504 175.221 174.700 0.028 0.000 0.955 116 T CA 0.231 62.345 62.100 0.024 0.000 1.230 116 T CB -0.209 68.674 68.868 0.024 0.000 1.392 116 T HN 0.269 nan 8.240 nan 0.000 0.361 117 V N -1.358 118.580 119.914 0.039 0.000 3.141 117 V HA 0.970 5.090 4.120 0.000 0.000 0.312 117 V C -0.014 176.124 176.094 0.074 0.000 1.157 117 V CA -0.245 62.086 62.300 0.051 0.000 1.041 117 V CB 0.969 32.822 31.823 0.050 0.000 1.071 117 V HN 1.502 nan 8.190 nan 0.000 0.441 118 G N -0.774 108.088 108.800 0.103 0.000 2.352 118 G HA2 0.259 4.219 3.960 0.000 0.000 0.302 118 G HA3 0.259 4.219 3.960 0.000 0.000 0.302 118 G C -1.799 173.223 174.900 0.204 0.000 1.370 118 G CA -0.389 44.798 45.100 0.146 0.000 0.918 118 G HN 1.789 nan 8.290 nan 0.000 0.610 119 W N 1.648 122.972 121.300 0.040 0.000 2.385 119 W HA 0.439 5.099 4.660 -0.000 0.000 0.336 119 W C 1.217 177.768 176.519 0.053 0.000 1.351 119 W CA 0.361 57.728 57.345 0.037 0.000 1.295 119 W CB 0.593 30.048 29.460 -0.008 0.000 1.239 119 W HN 0.507 nan 8.180 nan 0.000 0.565 120 K N 4.810 124.963 120.400 -0.411 0.000 2.404 120 K HA 0.368 4.688 4.320 0.000 0.000 0.194 120 K C 0.791 176.935 176.600 -0.761 0.000 1.023 120 K CA 0.576 56.614 56.287 -0.415 0.000 1.094 120 K CB 0.194 32.572 32.500 -0.204 0.000 0.841 120 K HN 0.706 nan 8.250 nan 0.000 0.523 121 G N 0.592 108.350 108.800 -1.738 0.000 2.353 121 G HA2 -0.185 3.775 3.960 0.000 0.000 0.615 121 G HA3 -0.185 3.775 3.960 0.000 0.000 0.615 121 G C -0.205 174.143 174.900 -0.921 0.000 1.280 121 G CA -0.647 43.464 45.100 -1.648 0.000 1.000 121 G HN -0.002 nan 8.290 nan 0.000 0.516 122 L N 0.366 121.414 121.223 -0.291 0.000 2.083 122 L HA 0.216 4.556 4.340 0.000 0.000 0.209 122 L C 2.732 179.579 176.870 -0.039 0.000 1.083 122 L CA 2.381 57.261 54.840 0.067 0.000 0.752 122 L CB -0.634 41.483 42.059 0.097 0.000 0.899 122 L HN 0.626 nan 8.230 nan 0.000 0.433 123 I N -0.496 119.994 120.570 -0.134 0.000 2.202 123 I HA -0.288 3.882 4.170 0.000 0.000 0.242 123 I C 2.384 178.446 176.117 -0.092 0.000 1.091 123 I CA 1.585 62.805 61.300 -0.133 0.000 1.368 123 I CB -0.507 37.390 38.000 -0.172 0.000 1.058 123 I HN 0.446 nan 8.210 nan 0.000 0.410 124 N N 0.117 118.748 118.700 -0.114 0.000 2.216 124 N HA -0.163 4.577 4.740 0.000 0.000 0.183 124 N C 0.094 175.658 175.510 0.090 0.000 1.017 124 N CA 1.262 54.303 53.050 -0.015 0.000 0.861 124 N CB 0.330 38.785 38.487 -0.054 0.000 0.986 124 N HN 0.209 nan 8.380 nan 0.000 0.428 125 D N -0.956 119.459 120.400 0.024 0.000 2.934 125 D HA 0.190 4.830 4.640 0.000 0.000 0.249 125 D C -2.072 174.364 176.300 0.227 0.000 1.293 125 D CA -1.223 52.810 54.000 0.054 0.000 0.812 125 D CB 1.035 41.798 40.800 -0.061 0.000 1.439 125 D HN 0.045 nan 8.370 nan 0.000 0.555 126 P HA -0.065 nan 4.420 nan 0.000 0.220 126 P C 0.489 177.865 177.300 0.126 0.000 1.148 126 P CA 0.816 64.013 63.100 0.162 0.000 0.803 126 P CB 0.525 32.266 31.700 0.070 0.000 0.782 127 D N -0.676 119.757 120.400 0.054 0.000 2.355 127 D HA 0.019 4.659 4.640 0.000 0.000 0.218 127 D C 0.707 176.978 176.300 -0.048 0.000 1.004 127 D CA 0.145 54.144 54.000 -0.002 0.000 0.880 127 D CB -0.294 40.489 40.800 -0.028 0.000 0.911 127 D HN -0.119 nan 8.370 nan 0.000 0.528 128 V N 1.792 121.694 119.914 -0.020 0.000 5.325 128 V HA -0.298 3.822 4.120 0.000 0.000 0.291 128 V C 0.449 176.436 176.094 -0.177 0.000 0.541 128 V CA 1.167 63.358 62.300 -0.182 0.000 0.687 128 V CB -2.178 29.364 31.823 -0.468 0.000 0.491 128 V HN 0.493 nan 8.190 nan 0.000 1.145 129 N N -1.066 117.542 118.700 -0.153 0.000 2.286 129 N HA 0.109 4.849 4.740 0.000 0.000 0.245 129 N C 0.140 175.536 175.510 -0.189 0.000 1.363 129 N CA 0.119 53.083 53.050 -0.142 0.000 0.822 129 N CB 0.001 38.427 38.487 -0.102 0.000 1.345 129 N HN 0.481 nan 8.380 nan 0.000 0.494 130 N N 0.052 118.530 118.700 -0.371 0.000 2.754 130 N HA -0.160 4.580 4.740 0.000 0.000 0.248 130 N C 0.248 175.480 175.510 -0.464 0.000 1.093 130 N CA 1.486 54.172 53.050 -0.606 0.000 0.699 130 N CB -1.680 36.750 38.487 -0.095 0.000 1.016 130 N HN 0.753 nan 8.380 nan 0.000 0.552 131 T N -4.454 109.833 114.554 -0.444 0.000 3.015 131 T HA 0.198 4.548 4.350 0.000 0.000 0.250 131 T C 0.710 175.416 174.700 0.009 0.000 1.057 131 T CA 0.226 62.254 62.100 -0.120 0.000 1.066 131 T CB -0.127 68.707 68.868 -0.058 0.000 0.959 131 T HN 0.197 nan 8.240 nan 0.000 0.488 132 F N 1.557 121.530 119.950 0.038 0.000 3.074 132 F HA -0.124 4.403 4.527 0.000 0.000 0.287 132 F C 0.344 176.147 175.800 0.004 0.000 0.932 132 F CA -0.243 57.768 58.000 0.018 0.000 0.995 132 F CB -2.713 36.291 39.000 0.006 0.000 0.966 132 F HN 0.290 nan 8.300 nan 0.000 0.721 133 N N 1.839 120.593 118.700 0.089 0.000 2.895 133 N HA 0.239 4.979 4.740 0.000 0.000 0.277 133 N C 1.181 176.710 175.510 0.033 0.000 1.185 133 N CA 0.100 53.184 53.050 0.056 0.000 1.106 133 N CB -0.088 38.415 38.487 0.027 0.000 1.422 133 N HN 0.538 nan 8.380 nan 0.000 0.521 134 I N 0.929 121.521 120.570 0.037 0.000 2.361 134 I HA -0.258 3.912 4.170 0.000 0.000 0.251 134 I C 1.878 177.955 176.117 -0.067 0.000 1.133 134 I CA 0.553 61.843 61.300 -0.018 0.000 1.413 134 I CB -0.051 37.939 38.000 -0.017 0.000 1.073 134 I HN 0.424 nan 8.210 nan 0.000 0.424 135 N N 1.047 119.723 118.700 -0.040 0.000 2.120 135 N HA -0.234 4.506 4.740 0.000 0.000 0.188 135 N C 1.859 177.338 175.510 -0.052 0.000 1.024 135 N CA 1.288 54.307 53.050 -0.052 0.000 0.852 135 N CB -0.221 38.259 38.487 -0.012 0.000 1.003 135 N HN 0.396 nan 8.380 nan 0.000 0.424 136 K N 0.718 121.102 120.400 -0.028 0.000 2.097 136 K HA -0.075 4.245 4.320 0.000 0.000 0.205 136 K C 2.013 178.589 176.600 -0.039 0.000 1.050 136 K CA 1.350 57.624 56.287 -0.022 0.000 0.938 136 K CB -0.275 32.223 32.500 -0.004 0.000 0.718 136 K HN 0.108 nan 8.250 nan 0.000 0.442 137 G N 1.395 110.166 108.800 -0.048 0.000 2.418 137 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 137 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 137 G C 1.483 176.307 174.900 -0.128 0.000 1.158 137 G CA 0.684 45.744 45.100 -0.066 0.000 0.771 137 G HN 0.213 nan 8.290 nan 0.000 0.545 138 L N -0.241 120.875 121.223 -0.179 0.000 2.056 138 L HA -0.094 4.246 4.340 0.000 0.000 0.207 138 L C 3.154 179.927 176.870 -0.162 0.000 1.078 138 L CA 1.116 55.803 54.840 -0.255 0.000 0.749 138 L CB -0.431 41.369 42.059 -0.432 0.000 0.901 138 L HN 0.258 nan 8.230 nan 0.000 0.433 139 Q N -0.576 119.164 119.800 -0.100 0.000 2.050 139 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 139 Q C 2.439 178.407 176.000 -0.053 0.000 0.980 139 Q CA 1.897 57.669 55.803 -0.051 0.000 0.840 139 Q CB -0.129 28.594 28.738 -0.025 0.000 0.898 139 Q HN 0.413 nan 8.270 nan 0.000 0.424 140 S N 0.750 116.416 115.700 -0.056 0.000 2.368 140 S HA -0.170 4.300 4.470 0.000 0.000 0.225 140 S C 2.063 176.615 174.600 -0.080 0.000 1.030 140 S CA 0.994 59.169 58.200 -0.042 0.000 0.999 140 S CB -0.332 62.855 63.200 -0.020 0.000 0.844 140 S HN 0.501 nan 8.310 nan 0.000 0.459 141 A N 1.853 124.577 122.820 -0.160 0.000 1.877 141 A HA -0.136 4.184 4.320 0.000 0.000 0.216 141 A C 2.104 179.456 177.584 -0.386 0.000 1.186 141 A CA 1.757 53.594 52.037 -0.334 0.000 0.620 141 A CB -0.568 18.170 19.000 -0.437 0.000 0.822 141 A HN 0.441 nan 8.150 nan 0.000 0.443 142 R N -1.030 119.333 120.500 -0.228 0.000 2.075 142 R HA -0.177 4.163 4.340 0.000 0.000 0.232 142 R C 2.393 178.697 176.300 0.007 0.000 1.126 142 R CA 1.747 57.786 56.100 -0.103 0.000 0.963 142 R CB -0.257 30.029 30.300 -0.023 0.000 0.858 142 R HN 0.538 nan 8.270 nan 0.000 0.435 143 Q N 0.689 120.488 119.800 -0.002 0.000 2.084 143 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 143 Q C 1.961 178.003 176.000 0.071 0.000 0.978 143 Q CA 1.705 57.528 55.803 0.034 0.000 0.844 143 Q CB -0.377 28.372 28.738 0.019 0.000 0.898 143 Q HN 0.383 nan 8.270 nan 0.000 0.426 144 L N -0.561 120.704 121.223 0.070 0.000 2.012 144 L HA -0.148 4.192 4.340 0.000 0.000 0.210 144 L C 1.882 178.923 176.870 0.285 0.000 1.073 144 L CA 1.836 56.764 54.840 0.147 0.000 0.748 144 L CB -0.729 41.417 42.059 0.145 0.000 0.891 144 L HN 0.232 nan 8.230 nan 0.000 0.431 145 F N -0.810 119.149 119.950 0.014 0.000 2.171 145 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 145 F C 2.495 178.301 175.800 0.010 0.000 1.090 145 F CA 1.199 59.205 58.000 0.010 0.000 1.293 145 F CB -1.299 37.703 39.000 0.004 0.000 1.013 145 F HN -0.058 nan 8.300 nan 0.000 0.486 146 V N 0.339 120.376 119.914 0.206 0.000 2.295 146 V HA -0.295 3.825 4.120 0.000 0.000 0.246 146 V C 2.220 178.361 176.094 0.080 0.000 1.049 146 V CA 1.876 64.243 62.300 0.112 0.000 1.024 146 V CB -0.703 31.172 31.823 0.086 0.000 0.648 146 V HN 0.258 nan 8.190 nan 0.000 0.447 147 N N 0.340 119.091 118.700 0.085 0.000 2.069 147 N HA -0.130 4.610 4.740 0.000 0.000 0.191 147 N C 1.755 177.294 175.510 0.048 0.000 1.031 147 N CA 1.508 54.594 53.050 0.059 0.000 0.852 147 N CB -0.482 38.041 38.487 0.060 0.000 1.018 147 N HN 0.401 nan 8.380 nan 0.000 0.423 148 L N 0.329 121.588 121.223 0.060 0.000 2.023 148 L HA -0.092 4.248 4.340 0.000 0.000 0.205 148 L C 2.430 179.303 176.870 0.004 0.000 1.073 148 L CA 1.571 56.429 54.840 0.030 0.000 0.745 148 L CB -1.099 40.975 42.059 0.025 0.000 0.900 148 L HN 0.298 nan 8.230 nan 0.000 0.435 149 T N -3.484 111.067 114.554 -0.005 0.000 2.915 149 T HA -0.196 4.154 4.350 0.000 0.000 0.269 149 T C 1.624 176.324 174.700 -0.000 0.000 1.071 149 T CA 1.287 63.377 62.100 -0.016 0.000 1.132 149 T CB -0.591 68.262 68.868 -0.025 0.000 0.878 149 T HN 0.343 nan 8.240 nan 0.000 0.479 150 N N 1.659 120.367 118.700 0.013 0.000 2.459 150 N HA -0.039 4.701 4.740 0.000 0.000 0.181 150 N C 1.768 177.282 175.510 0.006 0.000 1.046 150 N CA 1.174 54.232 53.050 0.013 0.000 0.904 150 N CB -0.164 38.336 38.487 0.020 0.000 0.964 150 N HN 0.791 nan 8.380 nan 0.000 0.444 151 I N -3.785 116.786 120.570 0.002 0.000 3.812 151 I HA 0.366 4.536 4.170 0.000 0.000 0.320 151 I C 0.936 177.049 176.117 -0.008 0.000 1.276 151 I CA 0.346 61.643 61.300 -0.004 0.000 1.164 151 I CB 0.126 38.121 38.000 -0.009 0.000 1.009 151 I HN -0.002 nan 8.210 nan 0.000 0.431 152 G N 1.993 110.789 108.800 -0.007 0.000 2.132 152 G HA2 -0.242 3.718 3.960 0.000 0.000 0.234 152 G HA3 -0.242 3.718 3.960 0.000 0.000 0.234 152 G C -0.383 174.509 174.900 -0.013 0.000 0.989 152 G CA 0.144 45.239 45.100 -0.009 0.000 0.676 152 G HN 0.392 nan 8.290 nan 0.000 0.522 153 L N 1.807 123.021 121.223 -0.015 0.000 2.276 153 L HA 0.700 5.040 4.340 0.000 0.000 0.286 153 L C -2.066 174.785 176.870 -0.033 0.000 1.024 153 L CA -2.570 52.260 54.840 -0.016 0.000 0.826 153 L CB 1.103 43.157 42.059 -0.008 0.000 1.211 153 L HN -0.102 nan 8.230 nan 0.000 0.422 154 P HA 0.285 nan 4.420 nan 0.000 0.272 154 P C -0.877 176.373 177.300 -0.082 0.000 1.223 154 P CA -0.049 63.014 63.100 -0.063 0.000 0.784 154 P CB 0.607 32.281 31.700 -0.043 0.000 0.923 155 I N -1.955 118.521 120.570 -0.156 0.000 2.892 155 I HA 0.931 5.101 4.170 0.000 0.000 0.306 155 I C -0.305 175.698 176.117 -0.190 0.000 1.078 155 I CA -1.063 60.113 61.300 -0.206 0.000 1.032 155 I CB 2.553 40.295 38.000 -0.430 0.000 1.229 155 I HN 0.356 nan 8.210 nan 0.000 0.435 156 G N 1.297 110.063 108.800 -0.057 0.000 2.619 156 G HA2 0.657 4.617 3.960 0.000 0.000 0.296 156 G HA3 0.657 4.617 3.960 0.000 0.000 0.296 156 G C -1.758 173.160 174.900 0.030 0.000 1.334 156 G CA -0.644 44.512 45.100 0.093 0.000 0.934 156 G HN 0.759 nan 8.290 nan 0.000 0.476 157 S N -0.961 114.616 115.700 -0.205 0.000 2.570 157 S HA 0.452 4.922 4.470 0.000 0.000 0.270 157 S C -1.074 173.032 174.600 -0.825 0.000 1.149 157 S CA -0.655 57.198 58.200 -0.578 0.000 0.837 157 S CB 1.857 64.980 63.200 -0.128 0.000 1.124 157 S HN 0.759 nan 8.310 nan 0.000 0.465 158 E N 2.846 122.321 120.200 -1.208 0.000 2.324 158 E HA 0.147 4.497 4.350 0.000 0.000 0.271 158 E C -0.375 176.042 176.600 -0.306 0.000 1.028 158 E CA -0.246 55.803 56.400 -0.585 0.000 0.890 158 E CB 0.408 29.914 29.700 -0.323 0.000 1.004 158 E HN 0.497 nan 8.360 nan 0.000 0.431 159 M N 6.792 126.262 119.600 -0.217 0.000 2.974 159 M HA 0.061 4.541 4.480 0.000 0.000 0.301 159 M C 0.316 176.612 176.300 -0.006 0.000 1.409 159 M CA -0.022 55.220 55.300 -0.096 0.000 1.515 159 M CB 0.083 32.632 32.600 -0.086 0.000 1.163 159 M HN 0.651 nan 8.290 nan 0.000 0.520 160 L N 1.534 122.755 121.223 -0.004 0.000 2.185 160 L HA 0.262 4.602 4.340 0.000 0.000 0.198 160 L C 0.777 177.728 176.870 0.134 0.000 1.079 160 L CA 1.540 56.430 54.840 0.083 0.000 0.780 160 L CB -0.091 41.967 42.059 -0.002 0.000 0.955 160 L HN 0.440 nan 8.230 nan 0.000 0.462 161 D N -0.536 119.878 120.400 0.024 0.000 2.389 161 D HA 0.014 4.654 4.640 0.000 0.000 0.247 161 D C 0.901 177.175 176.300 -0.044 0.000 1.128 161 D CA 0.761 54.757 54.000 -0.006 0.000 0.884 161 D CB 1.623 42.411 40.800 -0.020 0.000 1.194 161 D HN 0.431 nan 8.370 nan 0.000 0.441 162 T N 1.007 115.507 114.554 -0.089 0.000 3.088 162 T HA 0.076 4.426 4.350 0.000 0.000 0.259 162 T C 1.949 176.633 174.700 -0.026 0.000 1.122 162 T CA 0.265 62.294 62.100 -0.118 0.000 1.095 162 T CB 0.058 68.811 68.868 -0.192 0.000 0.930 162 T HN 0.435 nan 8.240 nan 0.000 0.508 163 I N 1.838 122.419 120.570 0.017 0.000 2.810 163 I HA -0.005 4.165 4.170 0.000 0.000 0.262 163 I C 2.819 179.032 176.117 0.160 0.000 1.131 163 I CA 0.775 62.122 61.300 0.079 0.000 1.453 163 I CB -0.162 37.895 38.000 0.096 0.000 1.161 163 I HN 0.317 nan 8.210 nan 0.000 0.444 164 S N 1.617 117.396 115.700 0.131 0.000 2.400 164 S HA -0.058 4.412 4.470 0.000 0.000 0.232 164 S C -0.493 174.230 174.600 0.205 0.000 1.025 164 S CA 0.816 59.125 58.200 0.181 0.000 0.993 164 S CB -1.782 61.420 63.200 0.004 0.000 0.808 164 S HN 0.213 nan 8.310 nan 0.000 0.478 165 P HA -0.084 nan 4.420 nan 0.000 0.218 165 P C 1.555 178.924 177.300 0.115 0.000 1.146 165 P CA 1.107 64.283 63.100 0.127 0.000 0.813 165 P CB -0.163 31.595 31.700 0.095 0.000 0.778 166 Q N -1.772 118.066 119.800 0.064 0.000 2.226 166 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 166 Q C 1.727 177.661 176.000 -0.110 0.000 0.975 166 Q CA 1.554 57.315 55.803 -0.070 0.000 0.866 166 Q CB -0.808 27.807 28.738 -0.206 0.000 0.915 166 Q HN 0.487 nan 8.270 nan 0.000 0.440 167 Y N -0.888 119.408 120.300 -0.007 0.000 2.519 167 Y HA 0.044 4.594 4.550 -0.000 0.000 0.287 167 Y C 1.846 177.745 175.900 -0.002 0.000 1.128 167 Y CA 0.582 58.672 58.100 -0.017 0.000 1.282 167 Y CB 0.449 38.884 38.460 -0.042 0.000 1.027 167 Y HN -0.015 nan 8.280 nan 0.000 0.551 168 L N -2.579 118.750 121.223 0.177 0.000 3.128 168 L HA 0.323 4.663 4.340 0.000 0.000 0.277 168 L C 2.093 179.095 176.870 0.221 0.000 1.171 168 L CA 0.418 55.368 54.840 0.182 0.000 1.008 168 L CB -0.041 42.093 42.059 0.125 0.000 1.442 168 L HN -0.021 nan 8.230 nan 0.000 0.584 169 A N 1.104 124.039 122.820 0.192 0.000 2.019 169 A HA -0.211 4.109 4.320 0.000 0.000 0.219 169 A C 1.852 179.555 177.584 0.198 0.000 1.164 169 A CA 1.808 53.995 52.037 0.250 0.000 0.644 169 A CB -0.424 18.748 19.000 0.287 0.000 0.805 169 A HN 0.577 nan 8.150 nan 0.000 0.449 170 D N 0.252 120.735 120.400 0.139 0.000 2.309 170 D HA -0.137 4.503 4.640 0.000 0.000 0.212 170 D C 1.384 177.731 176.300 0.078 0.000 0.968 170 D CA 0.926 54.988 54.000 0.103 0.000 0.882 170 D CB -0.411 40.434 40.800 0.075 0.000 0.918 170 D HN 0.507 nan 8.370 nan 0.000 0.503 171 L N 0.110 121.383 121.223 0.083 0.000 2.640 171 L HA 0.186 4.526 4.340 0.000 0.000 0.230 171 L C 0.316 177.111 176.870 -0.126 0.000 1.123 171 L CA -0.192 54.666 54.840 0.029 0.000 0.900 171 L CB 0.904 43.047 42.059 0.141 0.000 1.146 171 L HN -0.186 nan 8.230 nan 0.000 0.484 172 V N -0.649 119.149 119.914 -0.193 0.000 2.481 172 V HA 0.191 4.311 4.120 0.000 0.000 0.286 172 V C 0.854 176.614 176.094 -0.556 0.000 1.042 172 V CA 0.063 62.070 62.300 -0.489 0.000 0.928 172 V CB 1.738 33.133 31.823 -0.714 0.000 0.986 172 V HN 0.096 nan 8.190 nan 0.000 0.462 173 S N 3.370 118.819 115.700 -0.419 0.000 2.505 173 S HA 0.329 4.799 4.470 0.000 0.000 0.216 173 S C -0.202 174.364 174.600 -0.057 0.000 1.018 173 S CA 0.080 58.171 58.200 -0.182 0.000 0.911 173 S CB 0.198 63.365 63.200 -0.055 0.000 0.818 173 S HN 0.652 nan 8.310 nan 0.000 0.497 174 F N 0.578 120.302 119.950 -0.375 0.000 2.615 174 F HA 0.638 5.165 4.527 -0.000 0.000 0.312 174 F C -0.720 174.971 175.800 -0.181 0.000 1.119 174 F CA -0.616 57.325 58.000 -0.099 0.000 0.979 174 F CB 0.900 39.910 39.000 0.016 0.000 1.266 174 F HN -0.044 nan 8.300 nan 0.000 0.444 175 G N 3.109 111.355 108.800 -0.922 0.000 2.513 175 G HA2 0.715 4.675 3.960 0.000 0.000 0.317 175 G HA3 0.715 4.675 3.960 0.000 0.000 0.317 175 G C -1.740 172.345 174.900 -1.359 0.000 1.277 175 G CA -0.619 43.989 45.100 -0.820 0.000 0.955 175 G HN 0.976 nan 8.290 nan 0.000 0.484 176 A N 2.072 124.350 122.820 -0.903 0.000 2.312 176 A HA 0.763 5.083 4.320 0.000 0.000 0.328 176 A C -0.371 176.968 177.584 -0.408 0.000 1.158 176 A CA -0.612 51.120 52.037 -0.508 0.000 0.821 176 A CB 0.826 19.797 19.000 -0.048 0.000 1.170 176 A HN 0.545 nan 8.150 nan 0.000 0.490 177 I N 2.471 122.779 120.570 -0.438 0.000 2.339 177 I HA 0.318 4.488 4.170 0.000 0.000 0.290 177 I C 1.092 177.114 176.117 -0.159 0.000 0.994 177 I CA -0.095 61.011 61.300 -0.323 0.000 1.191 177 I CB 0.624 38.334 38.000 -0.484 0.000 1.343 177 I HN 0.776 nan 8.210 nan 0.000 0.458 178 G N 3.850 112.575 108.800 -0.126 0.000 2.636 178 G HA2 0.310 4.270 3.960 0.000 0.000 0.246 178 G HA3 0.310 4.270 3.960 0.000 0.000 0.246 178 G C 1.022 175.889 174.900 -0.054 0.000 1.216 178 G CA 0.197 45.249 45.100 -0.080 0.000 0.854 178 G HN 0.784 nan 8.290 nan 0.000 0.572 179 A N 0.900 123.699 122.820 -0.036 0.000 1.948 179 A HA -0.148 4.172 4.320 0.000 0.000 0.220 179 A C 2.378 179.947 177.584 -0.024 0.000 1.177 179 A CA 1.669 53.701 52.037 -0.009 0.000 0.636 179 A CB -0.266 18.733 19.000 -0.001 0.000 0.815 179 A HN 0.676 nan 8.150 nan 0.000 0.449 180 R N -0.964 119.506 120.500 -0.050 0.000 2.276 180 R HA 0.003 4.343 4.340 0.000 0.000 0.203 180 R C 1.195 177.427 176.300 -0.113 0.000 1.017 180 R CA 1.328 57.391 56.100 -0.062 0.000 1.010 180 R CB -0.066 30.202 30.300 -0.054 0.000 0.900 180 R HN 0.709 nan 8.270 nan 0.000 0.469 181 T N -5.165 109.288 114.554 -0.170 0.000 3.043 181 T HA 0.113 4.463 4.350 0.000 0.000 0.272 181 T C 1.461 176.078 174.700 -0.137 0.000 0.990 181 T CA -0.209 61.707 62.100 -0.307 0.000 0.897 181 T CB 0.610 68.991 68.868 -0.812 0.000 1.111 181 T HN -0.170 nan 8.240 nan 0.000 0.529 182 T N 2.653 117.206 114.554 -0.002 0.000 2.803 182 T HA -0.079 4.271 4.350 0.000 0.000 0.269 182 T C 1.647 176.364 174.700 0.029 0.000 1.052 182 T CA 1.500 63.683 62.100 0.139 0.000 1.136 182 T CB -0.227 68.732 68.868 0.151 0.000 0.864 182 T HN 0.539 nan 8.240 nan 0.000 0.467 183 E N 0.766 120.959 120.200 -0.012 0.000 2.371 183 E HA 0.058 4.408 4.350 0.000 0.000 0.194 183 E C 0.873 177.463 176.600 -0.018 0.000 1.012 183 E CA -0.169 56.214 56.400 -0.029 0.000 0.860 183 E CB 0.164 29.849 29.700 -0.025 0.000 0.811 183 E HN 0.217 nan 8.360 nan 0.000 0.502 184 S N 0.846 116.549 115.700 0.005 0.000 2.488 184 S HA -0.041 4.429 4.470 0.000 0.000 0.278 184 S C 0.919 175.545 174.600 0.044 0.000 1.259 184 S CA -0.205 58.024 58.200 0.048 0.000 1.061 184 S CB 1.270 64.552 63.200 0.137 0.000 0.910 184 S HN 0.202 nan 8.310 nan 0.000 0.491 185 Q N 4.058 123.854 119.800 -0.006 0.000 2.170 185 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 185 Q C 1.607 177.522 176.000 -0.142 0.000 0.976 185 Q CA 1.520 57.284 55.803 -0.065 0.000 0.858 185 Q CB -0.159 28.550 28.738 -0.049 0.000 0.907 185 Q HN 0.926 nan 8.270 nan 0.000 0.433 186 L N -0.715 120.440 121.223 -0.114 0.000 2.083 186 L HA -0.196 4.144 4.340 0.000 0.000 0.209 186 L C 1.956 178.599 176.870 -0.379 0.000 1.083 186 L CA 1.351 56.026 54.840 -0.275 0.000 0.752 186 L CB -0.496 41.423 42.059 -0.235 0.000 0.899 186 L HN 0.353 nan 8.230 nan 0.000 0.433 187 H N -0.564 118.415 119.070 -0.153 0.000 2.436 187 H HA -0.000 4.556 4.556 0.000 0.000 0.294 187 H C 2.388 177.686 175.328 -0.050 0.000 1.048 187 H CA 0.823 56.811 56.048 -0.099 0.000 1.353 187 H CB 0.084 29.831 29.762 -0.026 0.000 1.414 187 H HN 0.141 nan 8.280 nan 0.000 0.536 188 R N 0.606 121.130 120.500 0.040 0.000 2.081 188 R HA -0.104 4.236 4.340 0.000 0.000 0.235 188 R C 1.997 178.129 176.300 -0.280 0.000 1.131 188 R CA 1.445 57.532 56.100 -0.022 0.000 0.960 188 R CB -0.065 30.160 30.300 -0.126 0.000 0.856 188 R HN 0.465 nan 8.270 nan 0.000 0.436 189 E N 0.675 120.552 120.200 -0.537 0.000 2.058 189 E HA -0.228 4.122 4.350 0.000 0.000 0.194 189 E C 1.948 178.233 176.600 -0.526 0.000 0.997 189 E CA 1.234 57.165 56.400 -0.780 0.000 0.801 189 E CB -0.169 28.855 29.700 -1.127 0.000 0.746 189 E HN 0.108 nan 8.360 nan 0.000 0.450 190 L N 1.067 121.999 121.223 -0.485 0.000 1.990 190 L HA -0.205 4.135 4.340 0.000 0.000 0.213 190 L C 2.236 179.017 176.870 -0.149 0.000 1.072 190 L CA 2.281 56.957 54.840 -0.274 0.000 0.755 190 L CB -0.657 41.230 42.059 -0.287 0.000 0.889 190 L HN 0.071 nan 8.230 nan 0.000 0.432 191 A N -0.885 121.861 122.820 -0.123 0.000 1.972 191 A HA -0.221 4.099 4.320 0.000 0.000 0.219 191 A C 2.444 179.994 177.584 -0.057 0.000 1.169 191 A CA 1.946 53.922 52.037 -0.102 0.000 0.635 191 A CB -1.183 17.824 19.000 0.012 0.000 0.810 191 A HN 0.712 nan 8.150 nan 0.000 0.446 192 S N -1.046 114.654 115.700 0.001 0.000 2.469 192 S HA 0.106 4.576 4.470 0.000 0.000 0.238 192 S C 1.495 176.124 174.600 0.047 0.000 0.998 192 S CA 1.198 59.443 58.200 0.076 0.000 0.957 192 S CB -0.427 62.906 63.200 0.223 0.000 0.764 192 S HN 0.725 nan 8.310 nan 0.000 0.514 193 G N 0.332 109.142 108.800 0.017 0.000 3.324 193 G HA2 0.450 4.410 3.960 0.000 0.000 0.251 193 G HA3 0.450 4.410 3.960 0.000 0.000 0.251 193 G C 0.086 174.916 174.900 -0.118 0.000 1.072 193 G CA -0.513 44.581 45.100 -0.010 0.000 0.787 193 G HN 0.427 nan 8.290 nan 0.000 0.537 194 L N 1.129 122.207 121.223 -0.242 0.000 2.350 194 L HA 0.267 4.607 4.340 0.000 0.000 0.275 194 L C 0.835 177.386 176.870 -0.532 0.000 1.099 194 L CA -0.412 54.112 54.840 -0.527 0.000 0.808 194 L CB 1.805 43.324 42.059 -0.900 0.000 1.149 194 L HN -0.067 nan 8.230 nan 0.000 0.442 195 S N 2.957 118.361 115.700 -0.493 0.000 2.768 195 S HA 0.273 4.743 4.470 0.000 0.000 0.246 195 S C -0.502 174.105 174.600 0.011 0.000 1.006 195 S CA -0.218 57.888 58.200 -0.156 0.000 1.075 195 S CB -0.765 62.440 63.200 0.009 0.000 0.786 195 S HN 0.446 nan 8.310 nan 0.000 0.468 196 F N -1.967 118.024 119.950 0.069 0.000 2.711 196 F HA 0.677 5.204 4.527 -0.000 0.000 0.313 196 F C -3.463 172.409 175.800 0.120 0.000 1.141 196 F CA -3.319 54.736 58.000 0.091 0.000 0.941 196 F CB -0.060 38.970 39.000 0.050 0.000 1.349 196 F HN -0.311 nan 8.300 nan 0.000 0.464 197 P HA 0.310 nan 4.420 nan 0.000 0.269 197 P C -1.068 176.415 177.300 0.306 0.000 1.209 197 P CA -0.194 63.162 63.100 0.428 0.000 0.776 197 P CB 1.142 33.157 31.700 0.525 0.000 0.876 198 V N 2.607 122.566 119.914 0.076 0.000 2.531 198 V HA 0.619 4.739 4.120 0.000 0.000 0.301 198 V C 0.505 176.210 176.094 -0.647 0.000 1.034 198 V CA -0.547 61.555 62.300 -0.331 0.000 0.865 198 V CB 1.996 33.588 31.823 -0.386 0.000 0.995 198 V HN 0.697 nan 8.190 nan 0.000 0.424 199 G N 3.202 111.520 108.800 -0.803 0.000 2.335 199 G HA2 0.635 4.595 3.960 0.000 0.000 0.316 199 G HA3 0.635 4.595 3.960 0.000 0.000 0.316 199 G C -1.127 173.454 174.900 -0.532 0.000 1.129 199 G CA -0.272 44.277 45.100 -0.918 0.000 0.899 199 G HN 0.412 nan 8.290 nan 0.000 0.448 200 F N 2.655 122.456 119.950 -0.248 0.000 2.405 200 F HA 0.348 4.875 4.527 0.000 0.000 0.355 200 F C 0.956 176.731 175.800 -0.042 0.000 1.121 200 F CA -0.780 57.153 58.000 -0.111 0.000 1.112 200 F CB 1.659 40.612 39.000 -0.078 0.000 1.126 200 F HN 0.054 nan 8.300 nan 0.000 0.481 201 K N 3.823 124.298 120.400 0.125 0.000 2.326 201 K HA 0.067 4.387 4.320 0.000 0.000 0.275 201 K C 0.340 177.006 176.600 0.110 0.000 1.018 201 K CA -0.299 56.049 56.287 0.103 0.000 0.962 201 K CB 0.503 33.032 32.500 0.048 0.000 0.953 201 K HN 0.772 nan 8.250 nan 0.000 0.475 202 N N -0.003 118.757 118.700 0.099 0.000 2.297 202 N HA -0.011 4.729 4.740 0.000 0.000 0.232 202 N C 0.409 175.953 175.510 0.057 0.000 1.311 202 N CA -0.280 52.816 53.050 0.077 0.000 0.897 202 N CB 0.337 38.870 38.487 0.077 0.000 1.137 202 N HN 0.446 nan 8.380 nan 0.000 0.449 203 G N -1.108 107.716 108.800 0.041 0.000 2.636 203 G HA2 0.109 4.069 3.960 0.000 0.000 0.246 203 G HA3 0.109 4.069 3.960 0.000 0.000 0.246 203 G C 1.259 176.179 174.900 0.034 0.000 1.216 203 G CA 0.031 45.148 45.100 0.029 0.000 0.854 203 G HN 0.743 nan 8.290 nan 0.000 0.572 204 T N -1.794 112.776 114.554 0.027 0.000 3.007 204 T HA -0.140 4.210 4.350 0.000 0.000 0.270 204 T C 1.538 176.259 174.700 0.035 0.000 1.107 204 T CA 1.508 63.628 62.100 0.034 0.000 1.118 204 T CB -0.084 68.801 68.868 0.028 0.000 0.889 204 T HN 0.596 nan 8.240 nan 0.000 0.506 205 D N 1.368 121.784 120.400 0.028 0.000 2.363 205 D HA 0.135 4.775 4.640 0.000 0.000 0.220 205 D C 1.673 177.991 176.300 0.029 0.000 0.994 205 D CA 0.731 54.746 54.000 0.025 0.000 0.890 205 D CB -0.792 40.019 40.800 0.018 0.000 0.906 205 D HN 0.612 nan 8.370 nan 0.000 0.530 206 G N 0.164 108.986 108.800 0.037 0.000 2.157 206 G HA2 -0.228 3.732 3.960 0.000 0.000 0.239 206 G HA3 -0.228 3.732 3.960 0.000 0.000 0.239 206 G C 0.372 175.294 174.900 0.038 0.000 0.982 206 G CA 0.471 45.597 45.100 0.043 0.000 0.650 206 G HN 0.805 nan 8.290 nan 0.000 0.527 207 T N -1.369 113.204 114.554 0.032 0.000 2.925 207 T HA 0.672 5.022 4.350 0.000 0.000 0.285 207 T C 1.338 176.057 174.700 0.032 0.000 1.021 207 T CA -0.197 61.920 62.100 0.028 0.000 1.042 207 T CB 1.849 70.728 68.868 0.018 0.000 1.037 207 T HN 1.127 nan 8.240 nan 0.000 0.481 208 L N 0.062 121.305 121.223 0.033 0.000 2.585 208 L HA 0.459 4.799 4.340 0.000 0.000 0.226 208 L C 1.598 178.483 176.870 0.025 0.000 1.113 208 L CA 0.158 55.022 54.840 0.040 0.000 0.876 208 L CB -0.994 41.097 42.059 0.054 0.000 1.072 208 L HN 0.486 nan 8.230 nan 0.000 0.468 209 N N 1.777 120.486 118.700 0.014 0.000 2.094 209 N HA -0.204 4.536 4.740 0.000 0.000 0.191 209 N C 1.998 177.498 175.510 -0.015 0.000 1.023 209 N CA 2.106 55.157 53.050 0.002 0.000 0.857 209 N CB -0.788 37.699 38.487 -0.000 0.000 1.013 209 N HN 0.525 nan 8.380 nan 0.000 0.426 210 V N -2.069 117.835 119.914 -0.016 0.000 2.515 210 V HA 0.023 4.143 4.120 0.000 0.000 0.250 210 V C 2.056 178.106 176.094 -0.073 0.000 1.058 210 V CA 1.620 63.896 62.300 -0.040 0.000 1.064 210 V CB -1.128 30.679 31.823 -0.026 0.000 0.675 210 V HN 0.284 nan 8.190 nan 0.000 0.461 211 A N 0.381 123.181 122.820 -0.032 0.000 1.929 211 A HA 0.016 4.336 4.320 0.000 0.000 0.216 211 A C 2.341 179.878 177.584 -0.079 0.000 1.176 211 A CA 1.749 53.766 52.037 -0.035 0.000 0.628 211 A CB -0.694 18.350 19.000 0.073 0.000 0.816 211 A HN 0.420 nan 8.150 nan 0.000 0.444 212 V N 0.871 120.768 119.914 -0.030 0.000 2.295 212 V HA -0.258 3.862 4.120 0.000 0.000 0.246 212 V C 2.164 178.217 176.094 -0.068 0.000 1.049 212 V CA 2.333 64.621 62.300 -0.020 0.000 1.024 212 V CB -0.824 31.004 31.823 0.008 0.000 0.648 212 V HN 0.491 nan 8.190 nan 0.000 0.447 213 D N 0.494 120.842 120.400 -0.087 0.000 2.123 213 D HA -0.139 4.502 4.640 0.000 0.000 0.196 213 D C 2.225 178.410 176.300 -0.193 0.000 0.992 213 D CA 1.713 55.651 54.000 -0.102 0.000 0.833 213 D CB -0.378 40.370 40.800 -0.088 0.000 0.954 213 D HN 0.451 nan 8.370 nan 0.000 0.455 214 A N 0.378 122.984 122.820 -0.358 0.000 1.902 214 A HA -0.179 4.141 4.320 0.000 0.000 0.217 214 A C 2.548 179.669 177.584 -0.770 0.000 1.181 214 A CA 1.266 52.863 52.037 -0.734 0.000 0.623 214 A CB -0.922 17.272 19.000 -1.343 0.000 0.818 214 A HN 0.346 nan 8.150 nan 0.000 0.443 215 C N -1.170 117.834 119.300 -0.493 0.000 2.429 215 C HA -0.090 4.370 4.460 0.000 0.000 0.277 215 C C 2.855 177.830 174.990 -0.025 0.000 1.262 215 C CA 1.408 60.342 59.018 -0.140 0.000 1.733 215 C CB -1.044 26.712 27.740 0.028 0.000 2.010 215 C HN 0.801 nan 8.230 nan 0.000 0.483 216 Q N 1.846 121.632 119.800 -0.022 0.000 2.030 216 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 216 Q C 2.163 178.273 176.000 0.184 0.000 0.986 216 Q CA 2.659 58.510 55.803 0.079 0.000 0.843 216 Q CB -0.554 28.217 28.738 0.055 0.000 0.904 216 Q HN 0.560 nan 8.270 nan 0.000 0.420 217 A N 0.471 123.332 122.820 0.068 0.000 1.877 217 A HA -0.039 4.281 4.320 0.000 0.000 0.216 217 A C 2.320 180.090 177.584 0.310 0.000 1.186 217 A CA 2.034 54.156 52.037 0.142 0.000 0.620 217 A CB -1.297 17.709 19.000 0.010 0.000 0.822 217 A HN 0.601 nan 8.150 nan 0.000 0.443 218 A N -0.529 122.376 122.820 0.142 0.000 2.067 218 A HA 0.285 4.605 4.320 0.000 0.000 0.219 218 A C 2.264 179.971 177.584 0.204 0.000 1.158 218 A CA 1.571 53.720 52.037 0.186 0.000 0.661 218 A CB -0.690 18.455 19.000 0.241 0.000 0.801 218 A HN 1.026 nan 8.150 nan 0.000 0.452 219 A N -0.900 122.025 122.820 0.175 0.000 2.119 219 A HA 0.113 4.433 4.320 0.000 0.000 0.217 219 A C 0.809 178.388 177.584 -0.009 0.000 1.153 219 A CA 0.451 52.523 52.037 0.059 0.000 0.692 219 A CB -0.441 18.554 19.000 -0.009 0.000 0.799 219 A HN 0.620 nan 8.150 nan 0.000 0.458 220 H N -0.689 118.426 119.070 0.075 0.000 2.505 220 H HA 0.435 4.991 4.556 0.000 0.000 0.355 220 H C 0.623 175.952 175.328 0.002 0.000 1.179 220 H CA 0.253 56.293 56.048 -0.014 0.000 1.343 220 H CB 0.914 30.599 29.762 -0.129 0.000 1.501 220 H HN 0.168 nan 8.280 nan 0.000 0.569 221 S N 1.736 117.472 115.700 0.060 0.000 2.562 221 S HA 0.072 4.542 4.470 0.000 0.000 0.281 221 S C -0.670 173.888 174.600 -0.071 0.000 1.333 221 S CA -0.269 57.952 58.200 0.036 0.000 1.052 221 S CB -0.017 63.191 63.200 0.014 0.000 0.884 221 S HN 0.575 nan 8.310 nan 0.000 0.506 222 H N 2.332 121.479 119.070 0.130 0.000 2.821 222 H HA 0.402 4.958 4.556 -0.000 0.000 0.373 222 H C -0.850 174.540 175.328 0.104 0.000 1.165 222 H CA -0.664 55.536 56.048 0.254 0.000 1.154 222 H CB 1.624 31.596 29.762 0.351 0.000 1.765 222 H HN 0.722 nan 8.280 nan 0.000 0.549 223 H N 2.111 121.346 119.070 0.276 0.000 2.609 223 H HA 0.321 4.877 4.556 0.000 0.000 0.344 223 H C -0.898 174.535 175.328 0.175 0.000 1.040 223 H CA -0.528 55.545 56.048 0.042 0.000 1.216 223 H CB 1.715 31.484 29.762 0.012 0.000 1.529 223 H HN 0.468 nan 8.280 nan 0.000 0.519 224 F N -0.660 119.358 119.950 0.114 0.000 2.741 224 F HA 0.422 4.949 4.527 0.000 0.000 0.311 224 F C -1.355 174.461 175.800 0.027 0.000 1.149 224 F CA -1.369 56.668 58.000 0.062 0.000 0.930 224 F CB 1.035 40.055 39.000 0.033 0.000 1.312 224 F HN 0.212 nan 8.300 nan 0.000 0.450 225 M N 1.873 121.610 119.600 0.228 0.000 2.217 225 M HA 0.605 5.085 4.480 0.000 0.000 0.354 225 M C 0.243 176.669 176.300 0.210 0.000 1.225 225 M CA 0.301 55.676 55.300 0.124 0.000 1.137 225 M CB 0.851 33.505 32.600 0.091 0.000 1.576 225 M HN 0.959 nan 8.290 nan 0.000 0.461 226 G N 1.571 110.431 108.800 0.099 0.000 2.684 226 G HA2 0.599 4.559 3.960 0.000 0.000 0.290 226 G HA3 0.599 4.559 3.960 0.000 0.000 0.290 226 G C -1.724 173.198 174.900 0.036 0.000 1.425 226 G CA -0.629 44.540 45.100 0.114 0.000 0.822 226 G HN 0.495 nan 8.290 nan 0.000 0.482 227 V N 1.239 121.171 119.914 0.029 0.000 2.465 227 V HA 0.545 4.665 4.120 0.000 0.000 0.279 227 V C 1.128 177.198 176.094 -0.040 0.000 1.045 227 V CA -0.064 62.236 62.300 -0.000 0.000 0.938 227 V CB 1.026 32.855 31.823 0.011 0.000 0.986 227 V HN 1.105 nan 8.190 nan 0.000 0.467 228 T N 2.148 116.669 114.554 -0.056 0.000 2.810 228 T HA 0.304 4.654 4.350 0.000 0.000 0.277 228 T C 1.018 175.599 174.700 -0.200 0.000 0.973 228 T CA -0.633 61.401 62.100 -0.111 0.000 0.949 228 T CB 0.784 69.611 68.868 -0.069 0.000 1.075 228 T HN 0.521 nan 8.240 nan 0.000 0.537 229 K N -0.185 120.016 120.400 -0.332 0.000 2.360 229 K HA -0.103 4.217 4.320 0.000 0.000 0.201 229 K C 1.608 177.968 176.600 -0.400 0.000 1.046 229 K CA 1.286 57.323 56.287 -0.417 0.000 0.945 229 K CB -0.356 31.863 32.500 -0.468 0.000 0.750 229 K HN 0.716 nan 8.250 nan 0.000 0.464 230 H N -0.832 118.185 119.070 -0.087 0.000 2.539 230 H HA 0.109 4.665 4.556 0.000 0.000 0.267 230 H C 1.135 176.430 175.328 -0.057 0.000 0.982 230 H CA 0.279 56.288 56.048 -0.064 0.000 1.146 230 H CB 0.484 30.218 29.762 -0.046 0.000 1.382 230 H HN 0.394 nan 8.280 nan 0.000 0.577 231 G N 0.937 109.731 108.800 -0.010 0.000 2.143 231 G HA2 -0.296 3.664 3.960 0.000 0.000 0.249 231 G HA3 -0.296 3.664 3.960 0.000 0.000 0.249 231 G C 0.305 175.216 174.900 0.018 0.000 0.981 231 G CA 0.374 45.474 45.100 -0.001 0.000 0.665 231 G HN 0.477 nan 8.290 nan 0.000 0.528 232 V N -2.378 117.552 119.914 0.028 0.000 2.769 232 V HA 0.956 5.076 4.120 0.000 0.000 0.312 232 V C 0.522 176.623 176.094 0.011 0.000 1.058 232 V CA -0.614 61.698 62.300 0.020 0.000 0.952 232 V CB 1.731 33.570 31.823 0.026 0.000 1.019 232 V HN 1.717 nan 8.190 nan 0.000 0.445 233 A N 2.758 125.581 122.820 0.005 0.000 2.401 233 A HA 0.900 5.220 4.320 0.000 0.000 0.259 233 A C 0.361 177.945 177.584 -0.000 0.000 1.103 233 A CA 0.300 52.340 52.037 0.005 0.000 0.789 233 A CB 0.209 19.213 19.000 0.007 0.000 1.035 233 A HN 2.324 nan 8.150 nan 0.000 0.491 234 A N 1.915 124.729 122.820 -0.009 0.000 2.583 234 A HA 0.726 5.046 4.320 0.000 0.000 0.289 234 A C -0.776 176.780 177.584 -0.046 0.000 1.151 234 A CA -0.634 51.389 52.037 -0.023 0.000 0.695 234 A CB 0.641 19.626 19.000 -0.025 0.000 1.290 234 A HN 0.735 nan 8.150 nan 0.000 0.419 235 I N 1.740 122.275 120.570 -0.058 0.000 2.337 235 I HA 0.269 4.439 4.170 0.000 0.000 0.291 235 I C -0.011 175.997 176.117 -0.182 0.000 1.046 235 I CA 0.155 61.399 61.300 -0.093 0.000 1.324 235 I CB 1.388 39.364 38.000 -0.040 0.000 1.409 235 I HN 0.540 nan 8.210 nan 0.000 0.494 236 T N 4.482 118.817 114.554 -0.365 0.000 2.845 236 T HA 0.306 4.656 4.350 0.000 0.000 0.288 236 T C 0.099 174.438 174.700 -0.602 0.000 0.980 236 T CA -0.364 61.421 62.100 -0.526 0.000 1.071 236 T CB 0.967 69.323 68.868 -0.854 0.000 0.941 236 T HN 0.474 nan 8.240 nan 0.000 0.487 237 T N 3.200 117.487 114.554 -0.445 0.000 2.786 237 T HA 0.550 4.900 4.350 0.000 0.000 0.283 237 T C 0.531 175.030 174.700 -0.335 0.000 0.992 237 T CA -0.840 60.948 62.100 -0.519 0.000 0.954 237 T CB 1.098 69.684 68.868 -0.470 0.000 0.934 237 T HN 0.771 nan 8.240 nan 0.000 0.440 238 T N 0.132 114.539 114.554 -0.244 0.000 2.936 238 T HA 0.482 4.832 4.350 0.000 0.000 0.282 238 T C 1.069 175.736 174.700 -0.056 0.000 1.003 238 T CA -0.899 61.156 62.100 -0.074 0.000 1.005 238 T CB 1.845 70.770 68.868 0.095 0.000 1.097 238 T HN 0.484 nan 8.240 nan 0.000 0.532 239 K N -0.003 120.381 120.400 -0.027 0.000 2.323 239 K HA 0.366 4.686 4.320 0.000 0.000 0.197 239 K C 0.824 177.422 176.600 -0.004 0.000 1.043 239 K CA 0.626 56.897 56.287 -0.027 0.000 0.997 239 K CB -0.511 31.967 32.500 -0.037 0.000 0.807 239 K HN 1.170 nan 8.250 nan 0.000 0.497 240 G N 1.093 109.915 108.800 0.037 0.000 2.712 240 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 240 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 240 G C -1.466 173.430 174.900 -0.005 0.000 1.181 240 G CA -0.609 44.521 45.100 0.050 0.000 0.762 240 G HN 0.278 nan 8.290 nan 0.000 0.641 241 N N 0.998 119.704 118.700 0.009 0.000 2.518 241 N HA 0.304 5.044 4.740 0.000 0.000 0.254 241 N C 1.301 176.789 175.510 -0.036 0.000 0.979 241 N CA -0.229 52.801 53.050 -0.032 0.000 0.930 241 N CB 1.197 39.682 38.487 -0.002 0.000 1.152 241 N HN 0.718 nan 8.380 nan 0.000 0.505 242 E N 2.401 122.503 120.200 -0.163 0.000 2.511 242 E HA -0.093 4.257 4.350 0.000 0.000 0.196 242 E C -0.454 176.115 176.600 -0.052 0.000 1.066 242 E CA 0.697 57.008 56.400 -0.149 0.000 0.871 242 E CB -0.402 29.160 29.700 -0.230 0.000 0.863 242 E HN 0.663 nan 8.360 nan 0.000 0.520 243 H N -0.116 119.030 119.070 0.127 0.000 2.490 243 H HA 0.306 4.862 4.556 -0.000 0.000 0.285 243 H C -0.488 175.006 175.328 0.277 0.000 1.127 243 H CA -0.886 55.279 56.048 0.195 0.000 0.993 243 H CB 0.161 30.028 29.762 0.176 0.000 1.653 243 H HN 0.090 nan 8.280 nan 0.000 0.557 244 C N 1.640 121.143 119.300 0.338 0.000 2.370 244 C HA 0.537 4.997 4.460 0.000 0.000 0.354 244 C C -0.111 175.121 174.990 0.403 0.000 1.218 244 C CA -0.699 58.501 59.018 0.304 0.000 2.154 244 C CB -0.699 27.242 27.740 0.336 0.000 2.391 244 C HN 0.573 nan 8.230 nan 0.000 0.540 245 F N -0.229 119.884 119.950 0.271 0.000 2.662 245 F HA 0.792 5.319 4.527 -0.000 0.000 0.312 245 F C -0.943 175.007 175.800 0.251 0.000 1.113 245 F CA -1.348 56.786 58.000 0.223 0.000 0.951 245 F CB 0.328 39.438 39.000 0.182 0.000 1.344 245 F HN 0.231 nan 8.300 nan 0.000 0.462 246 V N 2.704 122.847 119.914 0.381 0.000 2.509 246 V HA 0.392 4.512 4.120 0.000 0.000 0.284 246 V C 0.042 176.331 176.094 0.326 0.000 1.047 246 V CA -0.505 61.956 62.300 0.269 0.000 0.952 246 V CB 1.337 33.283 31.823 0.204 0.000 0.988 246 V HN 0.617 nan 8.190 nan 0.000 0.469 247 I N 5.424 126.135 120.570 0.235 0.000 2.378 247 I HA 0.388 4.558 4.170 0.000 0.000 0.291 247 I C -0.476 175.751 176.117 0.183 0.000 0.992 247 I CA -0.418 61.024 61.300 0.237 0.000 1.154 247 I CB 1.574 39.701 38.000 0.212 0.000 1.315 247 I HN 0.346 nan 8.210 nan 0.000 0.448 248 L N 7.252 128.586 121.223 0.186 0.000 2.260 248 L HA 0.387 4.727 4.340 0.000 0.000 0.289 248 L C 0.463 177.443 176.870 0.183 0.000 1.057 248 L CA -0.379 54.561 54.840 0.168 0.000 0.811 248 L CB 0.481 42.640 42.059 0.167 0.000 1.184 248 L HN 0.689 nan 8.230 nan 0.000 0.429 249 R N 1.531 122.130 120.500 0.164 0.000 2.616 249 R HA 0.463 4.803 4.340 0.000 0.000 0.427 249 R C 0.386 176.789 176.300 0.172 0.000 1.030 249 R CA -0.077 56.132 56.100 0.181 0.000 1.133 249 R CB 0.085 30.477 30.300 0.154 0.000 1.444 249 R HN 0.600 nan 8.270 nan 0.000 0.578 250 G N -0.513 108.379 108.800 0.153 0.000 2.641 250 G HA2 0.187 4.147 3.960 0.000 0.000 0.254 250 G HA3 0.187 4.147 3.960 0.000 0.000 0.254 250 G C 0.252 175.212 174.900 0.100 0.000 1.315 250 G CA 0.039 45.215 45.100 0.128 0.000 0.907 250 G HN 1.205 nan 8.290 nan 0.000 0.572 251 G N -2.534 106.317 108.800 0.085 0.000 2.350 251 G HA2 0.482 4.442 3.960 0.000 0.000 0.276 251 G HA3 0.482 4.442 3.960 0.000 0.000 0.276 251 G C 0.524 175.455 174.900 0.051 0.000 1.313 251 G CA 0.514 45.655 45.100 0.068 0.000 0.903 251 G HN 0.978 nan 8.290 nan 0.000 0.490 252 K N -0.094 120.330 120.400 0.041 0.000 2.103 252 K HA -0.041 4.279 4.320 0.000 0.000 0.207 252 K C 2.215 178.830 176.600 0.025 0.000 1.048 252 K CA 1.193 57.499 56.287 0.031 0.000 0.930 252 K CB -0.077 32.439 32.500 0.025 0.000 0.716 252 K HN 0.196 nan 8.250 nan 0.000 0.444 253 K N 0.436 120.850 120.400 0.023 0.000 2.283 253 K HA -0.043 4.277 4.320 0.000 0.000 0.202 253 K C 0.900 177.507 176.600 0.011 0.000 1.048 253 K CA 0.902 57.198 56.287 0.015 0.000 0.948 253 K CB 0.220 32.728 32.500 0.014 0.000 0.742 253 K HN 0.388 nan 8.250 nan 0.000 0.458 254 G N -0.240 108.572 108.800 0.020 0.000 2.347 254 G HA2 -0.163 3.797 3.960 0.000 0.000 0.341 254 G HA3 -0.163 3.797 3.960 0.000 0.000 0.341 254 G C -0.581 174.335 174.900 0.026 0.000 1.287 254 G CA -0.402 44.707 45.100 0.015 0.000 0.984 254 G HN 0.094 nan 8.290 nan 0.000 0.526 255 T N -1.568 112.995 114.554 0.015 0.000 2.868 255 T HA 0.521 4.871 4.350 0.000 0.000 0.292 255 T C 0.649 175.309 174.700 -0.066 0.000 1.028 255 T CA 0.445 62.566 62.100 0.034 0.000 1.059 255 T CB 1.435 70.349 68.868 0.078 0.000 0.991 255 T HN 1.750 nan 8.240 nan 0.000 0.531 256 N N -0.341 118.355 118.700 -0.007 0.000 2.547 256 N HA 0.060 4.800 4.740 0.000 0.000 0.285 256 N C -0.065 175.465 175.510 0.034 0.000 1.600 256 N CA -0.800 52.234 53.050 -0.026 0.000 0.872 256 N CB -0.703 37.805 38.487 0.035 0.000 1.412 256 N HN 0.850 nan 8.380 nan 0.000 0.489 257 Y N -0.891 119.436 120.300 0.044 0.000 2.462 257 Y HA 0.359 4.909 4.550 0.000 0.000 0.261 257 Y C 0.072 175.986 175.900 0.024 0.000 1.146 257 Y CA -1.111 57.017 58.100 0.045 0.000 1.283 257 Y CB -0.189 38.290 38.460 0.032 0.000 1.090 257 Y HN 0.038 nan 8.280 nan 0.000 0.526 258 D N 0.833 121.094 120.400 -0.232 0.000 2.383 258 D HA 0.226 4.865 4.640 0.000 0.000 0.248 258 D C 1.173 177.449 176.300 -0.040 0.000 1.170 258 D CA 0.215 54.128 54.000 -0.144 0.000 0.977 258 D CB 1.888 42.529 40.800 -0.266 0.000 1.120 258 D HN 0.202 nan 8.370 nan 0.000 0.481 259 A N 0.850 123.660 122.820 -0.018 0.000 1.933 259 A HA -0.199 4.121 4.320 0.000 0.000 0.218 259 A C 2.126 179.706 177.584 -0.007 0.000 1.175 259 A CA 1.299 53.337 52.037 0.001 0.000 0.628 259 A CB -0.507 18.495 19.000 0.004 0.000 0.814 259 A HN 0.637 nan 8.150 nan 0.000 0.444 260 K N -0.202 120.183 120.400 -0.025 0.000 2.057 260 K HA -0.054 4.266 4.320 0.000 0.000 0.206 260 K C 2.336 178.926 176.600 -0.017 0.000 1.050 260 K CA 1.418 57.692 56.287 -0.021 0.000 0.935 260 K CB -0.178 32.304 32.500 -0.030 0.000 0.715 260 K HN 0.426 nan 8.250 nan 0.000 0.439 261 S N 0.826 116.508 115.700 -0.031 0.000 2.368 261 S HA -0.101 4.369 4.470 0.000 0.000 0.225 261 S C 2.114 176.722 174.600 0.014 0.000 1.030 261 S CA 1.004 59.194 58.200 -0.015 0.000 0.999 261 S CB -0.154 63.023 63.200 -0.038 0.000 0.844 261 S HN 0.033 nan 8.310 nan 0.000 0.459 262 V N 2.054 121.981 119.914 0.022 0.000 2.343 262 V HA -0.200 3.920 4.120 0.000 0.000 0.247 262 V C 2.661 178.776 176.094 0.034 0.000 1.051 262 V CA 1.681 64.006 62.300 0.042 0.000 1.036 262 V CB -1.214 30.639 31.823 0.051 0.000 0.654 262 V HN 0.537 nan 8.190 nan 0.000 0.451 263 A N -0.438 122.395 122.820 0.022 0.000 1.908 263 A HA -0.308 4.012 4.320 0.000 0.000 0.218 263 A C 2.283 179.879 177.584 0.021 0.000 1.181 263 A CA 2.179 54.228 52.037 0.020 0.000 0.627 263 A CB -0.557 18.451 19.000 0.012 0.000 0.818 263 A HN 0.639 nan 8.150 nan 0.000 0.445 264 E N -0.270 119.940 120.200 0.017 0.000 2.077 264 E HA -0.125 4.225 4.350 0.000 0.000 0.193 264 E C 2.148 178.764 176.600 0.027 0.000 0.989 264 E CA 1.034 57.444 56.400 0.018 0.000 0.800 264 E CB -0.259 29.448 29.700 0.012 0.000 0.746 264 E HN 0.553 nan 8.360 nan 0.000 0.452 265 A N 1.244 124.086 122.820 0.036 0.000 1.877 265 A HA -0.216 4.104 4.320 0.000 0.000 0.216 265 A C 2.036 179.649 177.584 0.049 0.000 1.186 265 A CA 1.789 53.855 52.037 0.049 0.000 0.620 265 A CB -0.394 18.645 19.000 0.065 0.000 0.822 265 A HN 0.148 nan 8.150 nan 0.000 0.443 266 K N -0.259 120.168 120.400 0.045 0.000 2.103 266 K HA -0.079 4.241 4.320 0.000 0.000 0.207 266 K C 2.166 178.787 176.600 0.036 0.000 1.048 266 K CA 1.174 57.487 56.287 0.043 0.000 0.930 266 K CB -0.330 32.192 32.500 0.037 0.000 0.716 266 K HN 0.451 nan 8.250 nan 0.000 0.444 267 A N 1.021 123.859 122.820 0.030 0.000 2.019 267 A HA -0.189 4.131 4.320 0.000 0.000 0.219 267 A C 1.849 179.448 177.584 0.025 0.000 1.164 267 A CA 1.249 53.300 52.037 0.024 0.000 0.644 267 A CB -0.228 18.784 19.000 0.019 0.000 0.805 267 A HN 0.312 nan 8.150 nan 0.000 0.449 268 Q N -0.832 118.986 119.800 0.030 0.000 2.398 268 Q HA 0.223 4.563 4.340 0.000 0.000 0.204 268 Q C -0.223 175.797 176.000 0.034 0.000 0.932 268 Q CA -0.125 55.695 55.803 0.029 0.000 0.916 268 Q CB 0.037 28.792 28.738 0.030 0.000 1.024 268 Q HN 0.573 nan 8.270 nan 0.000 0.504 269 L N 3.453 124.701 121.223 0.042 0.000 2.367 269 L HA 0.188 4.528 4.340 0.000 0.000 0.275 269 L C -1.882 175.013 176.870 0.042 0.000 1.129 269 L CA -1.726 53.143 54.840 0.049 0.000 0.839 269 L CB -0.011 42.085 42.059 0.062 0.000 1.133 269 L HN -0.004 nan 8.230 nan 0.000 0.453 270 P HA 0.128 nan 4.420 nan 0.000 0.273 270 P C -0.556 176.766 177.300 0.038 0.000 1.250 270 P CA -0.587 62.535 63.100 0.037 0.000 0.793 270 P CB 0.558 32.280 31.700 0.037 0.000 1.011 271 A N 0.289 123.128 122.820 0.031 0.000 2.561 271 A HA 0.385 4.705 4.320 0.000 0.000 0.234 271 A C 1.456 179.060 177.584 0.034 0.000 1.055 271 A CA 0.859 52.914 52.037 0.030 0.000 0.756 271 A CB -1.461 17.553 19.000 0.023 0.000 0.986 271 A HN 0.956 nan 8.150 nan 0.000 0.505 272 G N 1.146 109.968 108.800 0.037 0.000 2.176 272 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 272 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 272 G C 0.569 175.506 174.900 0.061 0.000 0.979 272 G CA 0.416 45.541 45.100 0.042 0.000 0.641 272 G HN 1.197 nan 8.290 nan 0.000 0.530 273 S N 1.215 116.955 115.700 0.066 0.000 2.572 273 S HA 0.424 4.894 4.470 0.000 0.000 0.279 273 S C 0.714 175.375 174.600 0.102 0.000 1.341 273 S CA -0.350 57.905 58.200 0.091 0.000 1.043 273 S CB 0.603 63.854 63.200 0.085 0.000 0.887 273 S HN 0.480 nan 8.310 nan 0.000 0.516 274 N N 0.714 119.500 118.700 0.143 0.000 2.413 274 N HA 0.330 5.070 4.740 0.000 0.000 0.266 274 N C 0.563 176.137 175.510 0.107 0.000 1.238 274 N CA -0.279 52.852 53.050 0.135 0.000 0.972 274 N CB 0.279 38.890 38.487 0.207 0.000 1.210 274 N HN 0.671 nan 8.380 nan 0.000 0.547 275 G N -0.178 108.642 108.800 0.033 0.000 2.594 275 G HA2 0.324 4.284 3.960 0.000 0.000 0.243 275 G HA3 0.324 4.284 3.960 0.000 0.000 0.243 275 G C 0.077 174.994 174.900 0.028 0.000 1.229 275 G CA -0.350 44.752 45.100 0.004 0.000 0.843 275 G HN 0.366 nan 8.290 nan 0.000 0.578 276 L N 0.558 121.817 121.223 0.059 0.000 2.375 276 L HA 0.483 4.823 4.340 0.000 0.000 0.271 276 L C 0.543 177.469 176.870 0.094 0.000 1.107 276 L CA -0.406 54.511 54.840 0.130 0.000 0.806 276 L CB 1.526 43.657 42.059 0.120 0.000 1.146 276 L HN 0.484 nan 8.230 nan 0.000 0.447 277 M N 3.201 122.924 119.600 0.206 0.000 2.456 277 M HA 0.554 5.034 4.480 0.000 0.000 0.324 277 M C -1.396 175.015 176.300 0.185 0.000 1.124 277 M CA -0.411 54.990 55.300 0.169 0.000 0.959 277 M CB 1.858 34.639 32.600 0.301 0.000 1.692 277 M HN 0.433 nan 8.290 nan 0.000 0.444 278 I N 3.375 124.035 120.570 0.151 0.000 2.382 278 I HA 0.242 4.412 4.170 0.000 0.000 0.286 278 I C -0.804 175.424 176.117 0.184 0.000 1.002 278 I CA -0.707 60.717 61.300 0.207 0.000 1.135 278 I CB 1.542 39.703 38.000 0.268 0.000 1.288 278 I HN 0.603 nan 8.210 nan 0.000 0.448 279 D N 5.739 126.260 120.400 0.202 0.000 2.339 279 D HA 0.045 4.685 4.640 0.000 0.000 0.256 279 D C 0.561 177.041 176.300 0.300 0.000 1.214 279 D CA 0.169 54.284 54.000 0.190 0.000 0.877 279 D CB 0.705 41.635 40.800 0.216 0.000 1.111 279 D HN 0.276 nan 8.370 nan 0.000 0.478 280 Y N 1.652 121.968 120.300 0.028 0.000 2.509 280 Y HA 0.018 4.568 4.550 0.000 0.000 0.293 280 Y C 1.735 177.614 175.900 -0.036 0.000 1.133 280 Y CA 0.030 58.100 58.100 -0.049 0.000 1.283 280 Y CB -0.525 37.890 38.460 -0.075 0.000 1.001 280 Y HN 0.235 nan 8.280 nan 0.000 0.555 281 S N -2.319 113.479 115.700 0.163 0.000 2.623 281 S HA 0.449 4.919 4.470 0.000 0.000 0.287 281 S C -0.279 174.342 174.600 0.036 0.000 1.123 281 S CA 0.142 58.343 58.200 0.002 0.000 1.016 281 S CB 0.339 63.433 63.200 -0.177 0.000 1.233 281 S HN 0.508 nan 8.310 nan 0.000 0.512 282 H N -0.704 118.410 119.070 0.075 0.000 1.452 282 H HA -0.219 4.337 4.556 -0.000 0.000 0.090 282 H C 1.415 176.790 175.328 0.079 0.000 0.910 282 H CA 1.319 57.411 56.048 0.073 0.000 1.901 282 H CB -1.587 28.219 29.762 0.073 0.000 2.257 282 H HN 0.702 nan 8.280 nan 0.000 0.961 283 G N -0.365 108.569 108.800 0.222 0.000 2.470 283 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 283 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 283 G C 1.235 176.226 174.900 0.152 0.000 1.121 283 G CA 1.193 46.385 45.100 0.152 0.000 0.766 283 G HN 0.514 nan 8.290 nan 0.000 0.553 284 N N 0.317 119.126 118.700 0.181 0.000 2.463 284 N HA 0.023 4.763 4.740 0.000 0.000 0.181 284 N C 1.800 177.386 175.510 0.126 0.000 1.078 284 N CA 0.412 53.593 53.050 0.219 0.000 0.902 284 N CB 0.277 38.922 38.487 0.262 0.000 0.970 284 N HN 0.136 nan 8.380 nan 0.000 0.451 285 S N 0.409 116.150 115.700 0.070 0.000 2.556 285 S HA 0.102 4.572 4.470 0.000 0.000 0.216 285 S C 0.092 174.705 174.600 0.022 0.000 0.970 285 S CA -0.356 57.853 58.200 0.016 0.000 0.912 285 S CB 0.116 63.313 63.200 -0.005 0.000 0.790 285 S HN 0.220 nan 8.310 nan 0.000 0.504 286 N N 1.601 120.331 118.700 0.051 0.000 2.727 286 N HA -0.213 4.527 4.740 0.000 0.000 0.249 286 N C 0.319 175.840 175.510 0.019 0.000 1.048 286 N CA 1.306 54.381 53.050 0.041 0.000 0.714 286 N CB -1.927 36.584 38.487 0.040 0.000 0.959 286 N HN 0.685 nan 8.380 nan 0.000 0.544 287 K N -1.765 118.648 120.400 0.021 0.000 3.251 287 K HA -0.203 4.117 4.320 0.000 0.000 0.282 287 K C -0.290 176.309 176.600 -0.003 0.000 1.201 287 K CA 1.523 57.820 56.287 0.016 0.000 0.827 287 K CB -1.960 30.550 32.500 0.017 0.000 1.286 287 K HN 0.721 nan 8.250 nan 0.000 0.503 288 D N -1.240 119.149 120.400 -0.018 0.000 2.548 288 D HA 0.405 5.045 4.640 0.000 0.000 0.214 288 D C 0.713 176.953 176.300 -0.100 0.000 1.345 288 D CA -0.189 53.760 54.000 -0.086 0.000 0.945 288 D CB 0.197 40.917 40.800 -0.135 0.000 1.499 288 D HN 0.496 nan 8.370 nan 0.000 0.579 289 F N 3.245 123.173 119.950 -0.037 0.000 2.250 289 F HA 0.016 4.543 4.527 0.000 0.000 0.301 289 F C 1.625 177.403 175.800 -0.036 0.000 1.077 289 F CA 0.745 58.721 58.000 -0.042 0.000 1.348 289 F CB -0.384 38.594 39.000 -0.037 0.000 1.040 289 F HN 0.180 nan 8.300 nan 0.000 0.509 290 R N 0.622 120.736 120.500 -0.643 0.000 2.237 290 R HA -0.062 4.278 4.340 0.000 0.000 0.219 290 R C 1.295 177.483 176.300 -0.187 0.000 1.080 290 R CA 0.949 56.801 56.100 -0.413 0.000 0.995 290 R CB -0.638 29.356 30.300 -0.510 0.000 0.875 290 R HN 0.337 nan 8.270 nan 0.000 0.462 291 N N 0.825 119.431 118.700 -0.155 0.000 2.457 291 N HA -0.082 4.658 4.740 0.000 0.000 0.180 291 N C 1.339 176.763 175.510 -0.143 0.000 1.050 291 N CA 0.696 53.671 53.050 -0.126 0.000 0.906 291 N CB 0.134 38.562 38.487 -0.098 0.000 0.968 291 N HN 0.384 nan 8.380 nan 0.000 0.445 292 Q N 0.310 120.066 119.800 -0.074 0.000 2.096 292 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 292 Q C -0.715 175.199 176.000 -0.142 0.000 0.982 292 Q CA 1.335 57.107 55.803 -0.052 0.000 0.850 292 Q CB -0.882 27.917 28.738 0.100 0.000 0.901 292 Q HN 0.351 nan 8.270 nan 0.000 0.422 293 P HA -0.138 nan 4.420 nan 0.000 0.220 293 P C 0.591 177.773 177.300 -0.196 0.000 1.148 293 P CA 1.255 64.285 63.100 -0.118 0.000 0.803 293 P CB 0.029 31.692 31.700 -0.061 0.000 0.782 294 K N -0.642 119.636 120.400 -0.204 0.000 2.057 294 K HA -0.048 4.272 4.320 0.000 0.000 0.206 294 K C 1.913 178.303 176.600 -0.349 0.000 1.050 294 K CA 1.120 57.284 56.287 -0.205 0.000 0.935 294 K CB -0.832 31.583 32.500 -0.143 0.000 0.715 294 K HN 0.001 nan 8.250 nan 0.000 0.439 295 V N 2.092 121.650 119.914 -0.594 0.000 2.343 295 V HA -0.266 3.854 4.120 0.000 0.000 0.247 295 V C 2.083 177.635 176.094 -0.903 0.000 1.051 295 V CA 1.994 63.676 62.300 -1.029 0.000 1.036 295 V CB -0.703 30.415 31.823 -1.175 0.000 0.654 295 V HN 0.387 nan 8.190 nan 0.000 0.451 296 N N 0.594 118.723 118.700 -0.951 0.000 2.104 296 N HA -0.201 4.539 4.740 0.000 0.000 0.190 296 N C 1.478 176.819 175.510 -0.282 0.000 1.024 296 N CA 1.811 54.451 53.050 -0.683 0.000 0.853 296 N CB -0.267 38.054 38.487 -0.277 0.000 1.008 296 N HN 0.453 nan 8.380 nan 0.000 0.424 297 D N -0.588 119.679 120.400 -0.223 0.000 2.117 297 D HA -0.102 4.538 4.640 0.000 0.000 0.197 297 D C 1.981 178.238 176.300 -0.072 0.000 0.987 297 D CA 0.864 54.797 54.000 -0.111 0.000 0.829 297 D CB -0.378 40.370 40.800 -0.086 0.000 0.961 297 D HN 0.129 nan 8.370 nan 0.000 0.460 298 V N 0.554 120.425 119.914 -0.071 0.000 2.427 298 V HA -0.161 3.959 4.120 0.000 0.000 0.248 298 V C 2.590 178.710 176.094 0.043 0.000 1.051 298 V CA 0.846 63.168 62.300 0.037 0.000 1.048 298 V CB -0.229 31.719 31.823 0.208 0.000 0.666 298 V HN 0.050 nan 8.190 nan 0.000 0.456 299 V N -1.228 118.680 119.914 -0.010 0.000 2.358 299 V HA -0.258 3.862 4.120 0.000 0.000 0.246 299 V C 2.522 178.642 176.094 0.043 0.000 1.047 299 V CA 2.078 64.405 62.300 0.045 0.000 1.035 299 V CB -0.664 31.200 31.823 0.069 0.000 0.658 299 V HN 0.623 nan 8.190 nan 0.000 0.452 300 C N -0.040 119.269 119.300 0.014 0.000 2.413 300 C HA -0.164 4.296 4.460 0.000 0.000 0.276 300 C C 2.841 177.840 174.990 0.015 0.000 1.248 300 C CA 1.489 60.517 59.018 0.018 0.000 1.742 300 C CB -0.737 27.004 27.740 0.001 0.000 2.017 300 C HN 0.715 nan 8.230 nan 0.000 0.481 301 E N 0.885 121.091 120.200 0.010 0.000 2.058 301 E HA -0.233 4.117 4.350 0.000 0.000 0.194 301 E C 2.110 178.721 176.600 0.019 0.000 0.997 301 E CA 1.710 58.118 56.400 0.012 0.000 0.801 301 E CB -0.321 29.387 29.700 0.012 0.000 0.746 301 E HN 0.657 nan 8.360 nan 0.000 0.450 302 Q N -0.153 119.665 119.800 0.029 0.000 2.050 302 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 302 Q C 2.443 178.459 176.000 0.028 0.000 0.980 302 Q CA 1.803 57.625 55.803 0.032 0.000 0.840 302 Q CB -0.218 28.548 28.738 0.046 0.000 0.898 302 Q HN 0.397 nan 8.270 nan 0.000 0.424 303 I N 0.680 121.268 120.570 0.031 0.000 2.127 303 I HA -0.302 3.868 4.170 0.000 0.000 0.241 303 I C 2.429 178.556 176.117 0.016 0.000 1.075 303 I CA 1.113 62.428 61.300 0.025 0.000 1.334 303 I CB -0.461 37.557 38.000 0.029 0.000 1.040 303 I HN 0.180 nan 8.210 nan 0.000 0.405 304 A N 0.459 123.287 122.820 0.014 0.000 2.019 304 A HA -0.176 4.144 4.320 0.000 0.000 0.219 304 A C 1.882 179.471 177.584 0.008 0.000 1.164 304 A CA 1.635 53.678 52.037 0.009 0.000 0.644 304 A CB -0.572 18.432 19.000 0.006 0.000 0.805 304 A HN 0.467 nan 8.150 nan 0.000 0.449 305 N N -0.976 117.730 118.700 0.010 0.000 2.398 305 N HA 0.152 4.892 4.740 0.000 0.000 0.188 305 N C 0.899 176.415 175.510 0.010 0.000 1.122 305 N CA 0.974 54.029 53.050 0.009 0.000 0.866 305 N CB 0.614 39.107 38.487 0.009 0.000 0.970 305 N HN 0.636 nan 8.380 nan 0.000 0.462 306 G N 1.258 110.065 108.800 0.011 0.000 2.148 306 G HA2 -0.214 3.746 3.960 0.000 0.000 0.157 306 G HA3 -0.214 3.746 3.960 0.000 0.000 0.157 306 G C -0.223 174.684 174.900 0.013 0.000 1.012 306 G CA -0.447 44.659 45.100 0.010 0.000 0.677 306 G HN 0.259 nan 8.290 nan 0.000 0.506 307 E N 1.216 121.426 120.200 0.016 0.000 2.104 307 E HA 0.368 4.718 4.350 0.000 0.000 0.278 307 E C 1.234 177.845 176.600 0.018 0.000 1.127 307 E CA -0.289 56.123 56.400 0.020 0.000 0.897 307 E CB 0.038 29.754 29.700 0.028 0.000 1.043 307 E HN 0.237 nan 8.360 nan 0.000 0.410 308 N N 3.490 122.199 118.700 0.015 0.000 2.373 308 N HA 0.018 4.758 4.740 0.000 0.000 0.181 308 N C 0.714 176.230 175.510 0.011 0.000 1.082 308 N CA 0.751 53.807 53.050 0.010 0.000 0.885 308 N CB 0.459 38.951 38.487 0.008 0.000 0.977 308 N HN 0.497 nan 8.380 nan 0.000 0.462 309 A N 0.524 123.356 122.820 0.020 0.000 2.123 309 A HA 0.155 4.475 4.320 0.000 0.000 0.214 309 A C 0.999 178.599 177.584 0.026 0.000 1.152 309 A CA 0.087 52.139 52.037 0.025 0.000 0.728 309 A CB -0.118 18.903 19.000 0.035 0.000 0.814 309 A HN 0.123 nan 8.150 nan 0.000 0.464 310 I N 1.575 122.161 120.570 0.028 0.000 2.308 310 I HA 0.081 4.251 4.170 0.000 0.000 0.293 310 I C 1.307 177.423 176.117 -0.002 0.000 1.078 310 I CA 0.198 61.517 61.300 0.031 0.000 1.292 310 I CB 1.194 39.226 38.000 0.054 0.000 1.423 310 I HN 0.301 nan 8.210 nan 0.000 0.493 311 T N 0.761 115.293 114.554 -0.037 0.000 3.010 311 T HA 0.350 4.700 4.350 0.000 0.000 0.257 311 T C 0.576 175.203 174.700 -0.122 0.000 1.020 311 T CA -0.188 61.862 62.100 -0.083 0.000 0.938 311 T CB 0.561 69.355 68.868 -0.123 0.000 1.049 311 T HN 0.600 nan 8.240 nan 0.000 0.522 312 G N 0.867 109.605 108.800 -0.104 0.000 2.690 312 G HA2 0.619 4.579 3.960 0.000 0.000 0.293 312 G HA3 0.619 4.579 3.960 0.000 0.000 0.293 312 G C -1.406 173.452 174.900 -0.069 0.000 1.399 312 G CA -0.337 44.688 45.100 -0.126 0.000 0.890 312 G HN 0.870 nan 8.290 nan 0.000 0.485 313 V N -1.428 118.408 119.914 -0.131 0.000 3.078 313 V HA 0.916 5.036 4.120 0.000 0.000 0.311 313 V C -0.601 175.329 176.094 -0.274 0.000 1.138 313 V CA -1.191 60.980 62.300 -0.214 0.000 1.007 313 V CB 2.011 33.600 31.823 -0.390 0.000 1.045 313 V HN 1.039 nan 8.190 nan 0.000 0.432 314 M N 3.531 122.946 119.600 -0.309 0.000 2.395 314 M HA 0.772 5.252 4.480 0.000 0.000 0.307 314 M C -2.119 174.011 176.300 -0.283 0.000 1.091 314 M CA -0.589 54.580 55.300 -0.219 0.000 0.919 314 M CB 1.897 34.467 32.600 -0.050 0.000 1.662 314 M HN 0.811 nan 8.290 nan 0.000 0.440 315 I N 3.200 123.647 120.570 -0.204 0.000 2.569 315 I HA 0.332 4.502 4.170 0.000 0.000 0.290 315 I C -0.877 175.200 176.117 -0.067 0.000 1.088 315 I CA -0.633 60.583 61.300 -0.139 0.000 1.047 315 I CB 2.463 40.366 38.000 -0.161 0.000 1.237 315 I HN 0.673 nan 8.210 nan 0.000 0.421 316 E N 4.150 124.325 120.200 -0.042 0.000 2.081 316 E HA 0.409 4.759 4.350 0.000 0.000 0.281 316 E C -0.878 175.695 176.600 -0.045 0.000 0.986 316 E CA -0.238 56.119 56.400 -0.072 0.000 0.796 316 E CB 1.737 31.374 29.700 -0.105 0.000 1.085 316 E HN 0.465 nan 8.360 nan 0.000 0.398 317 S N 3.818 119.489 115.700 -0.049 0.000 2.547 317 S HA 0.491 4.961 4.470 0.000 0.000 0.281 317 S C -1.073 173.487 174.600 -0.068 0.000 1.118 317 S CA -0.759 57.459 58.200 0.030 0.000 0.947 317 S CB 1.304 64.616 63.200 0.187 0.000 1.053 317 S HN 0.461 nan 8.310 nan 0.000 0.482 318 N N 2.242 120.962 118.700 0.034 0.000 2.831 318 N HA 0.508 5.248 4.740 0.000 0.000 0.276 318 N C 1.175 176.855 175.510 0.283 0.000 1.416 318 N CA -0.700 52.331 53.050 -0.031 0.000 0.799 318 N CB 1.211 39.626 38.487 -0.121 0.000 1.554 318 N HN 0.629 nan 8.380 nan 0.000 0.541 319 I N 0.427 121.135 120.570 0.231 0.000 2.127 319 I HA -0.217 3.953 4.170 0.000 0.000 0.241 319 I C 0.289 176.518 176.117 0.187 0.000 1.075 319 I CA 1.185 62.631 61.300 0.243 0.000 1.334 319 I CB -0.149 37.909 38.000 0.097 0.000 1.040 319 I HN 0.332 nan 8.210 nan 0.000 0.405 320 N N 0.765 119.509 118.700 0.073 0.000 2.362 320 N HA 0.214 4.954 4.740 0.000 0.000 0.299 320 N C -0.755 174.713 175.510 -0.069 0.000 1.170 320 N CA -0.518 52.550 53.050 0.029 0.000 0.825 320 N CB 1.359 39.861 38.487 0.026 0.000 1.299 320 N HN 0.201 nan 8.380 nan 0.000 0.502 321 E N -0.184 119.936 120.200 -0.132 0.000 2.345 321 E HA 0.520 4.870 4.350 0.000 0.000 0.259 321 E C 0.581 176.897 176.600 -0.474 0.000 1.117 321 E CA -0.583 55.581 56.400 -0.393 0.000 0.913 321 E CB 0.539 29.991 29.700 -0.414 0.000 1.057 321 E HN 0.649 nan 8.360 nan 0.000 0.432 322 G N 1.300 109.567 108.800 -0.887 0.000 2.568 322 G HA2 -0.181 3.779 3.960 0.000 0.000 0.222 322 G HA3 -0.181 3.779 3.960 0.000 0.000 0.222 322 G C -0.750 174.000 174.900 -0.251 0.000 1.321 322 G CA -0.046 44.738 45.100 -0.526 0.000 0.893 322 G HN 1.189 nan 8.290 nan 0.000 0.569 323 N N -0.619 118.016 118.700 -0.109 0.000 3.204 323 N HA 0.659 5.399 4.740 0.000 0.000 0.285 323 N C -0.713 174.763 175.510 -0.057 0.000 1.536 323 N CA 0.064 53.067 53.050 -0.078 0.000 0.832 323 N CB 1.098 39.556 38.487 -0.048 0.000 1.645 323 N HN 1.540 nan 8.380 nan 0.000 0.586 324 Q N -1.343 118.414 119.800 -0.071 0.000 2.482 324 Q HA 0.642 4.982 4.340 0.000 0.000 0.286 324 Q C -0.676 175.271 176.000 -0.089 0.000 1.007 324 Q CA -1.302 54.459 55.803 -0.071 0.000 0.801 324 Q CB 1.543 30.232 28.738 -0.082 0.000 1.455 324 Q HN 0.729 nan 8.270 nan 0.000 0.398 325 G N 1.036 109.792 108.800 -0.072 0.000 2.572 325 G HA2 0.485 4.444 3.960 0.000 0.000 0.261 325 G HA3 0.485 4.444 3.960 0.000 0.000 0.261 325 G C -0.442 174.384 174.900 -0.122 0.000 1.197 325 G CA -0.880 44.173 45.100 -0.079 0.000 0.870 325 G HN 0.555 nan 8.290 nan 0.000 0.548 326 I N 2.443 122.934 120.570 -0.131 0.000 2.304 326 I HA 0.228 4.398 4.170 0.000 0.000 0.291 326 I C -1.345 174.703 176.117 -0.114 0.000 1.018 326 I CA -1.381 59.816 61.300 -0.171 0.000 1.260 326 I CB 1.355 39.225 38.000 -0.217 0.000 1.390 326 I HN 0.380 nan 8.210 nan 0.000 0.475 332 A N 0.793 123.593 122.820 -0.033 0.000 2.015 332 A HA 0.076 4.396 4.320 0.000 0.000 0.219 332 A C 1.702 179.277 177.584 -0.015 0.000 1.163 332 A CA 1.762 53.790 52.037 -0.016 0.000 0.646 332 A CB -0.521 18.469 19.000 -0.016 0.000 0.806 332 A HN 0.408 nan 8.150 nan 0.000 0.448 333 G N -0.890 107.892 108.800 -0.030 0.000 3.233 333 G HA2 0.418 4.378 3.960 0.000 0.000 0.227 333 G HA3 0.418 4.378 3.960 0.000 0.000 0.227 333 G C 0.278 175.158 174.900 -0.033 0.000 1.175 333 G CA -0.370 44.713 45.100 -0.029 0.000 0.781 333 G HN 0.359 nan 8.290 nan 0.000 0.542 334 L N 0.577 121.781 121.223 -0.031 0.000 2.350 334 L HA 0.388 4.728 4.340 0.000 0.000 0.275 334 L C 0.038 176.920 176.870 0.020 0.000 1.099 334 L CA -1.014 53.806 54.840 -0.034 0.000 0.808 334 L CB 1.211 43.239 42.059 -0.053 0.000 1.149 334 L HN -0.139 nan 8.230 nan 0.000 0.442 335 K N 1.794 122.203 120.400 0.015 0.000 2.326 335 K HA 0.107 4.427 4.320 0.000 0.000 0.275 335 K C -0.663 175.996 176.600 0.099 0.000 1.018 335 K CA -0.092 56.229 56.287 0.055 0.000 0.962 335 K CB 0.164 32.681 32.500 0.028 0.000 0.953 335 K HN 0.214 nan 8.250 nan 0.000 0.475 336 Y N 0.939 121.247 120.300 0.012 0.000 2.442 336 Y HA 0.262 4.812 4.550 0.000 0.000 0.330 336 Y C 1.387 177.296 175.900 0.015 0.000 1.129 336 Y CA 1.305 59.413 58.100 0.013 0.000 1.365 336 Y CB 0.497 38.955 38.460 -0.002 0.000 1.233 336 Y HN 0.841 nan 8.280 nan 0.000 0.529 337 G N 3.550 111.991 108.800 -0.599 0.000 2.160 337 G HA2 -0.212 3.748 3.960 0.000 0.000 0.251 337 G HA3 -0.212 3.748 3.960 0.000 0.000 0.251 337 G C -0.893 173.913 174.900 -0.156 0.000 1.008 337 G CA 0.276 45.107 45.100 -0.449 0.000 0.724 337 G HN 0.732 nan 8.290 nan 0.000 0.514 338 V N 0.356 120.220 119.914 -0.084 0.000 2.540 338 V HA 0.688 4.808 4.120 0.000 0.000 0.302 338 V C 0.918 177.004 176.094 -0.014 0.000 1.035 338 V CA -0.154 62.113 62.300 -0.054 0.000 0.873 338 V CB 1.754 33.550 31.823 -0.047 0.000 0.992 338 V HN 0.578 nan 8.190 nan 0.000 0.428 339 S N 3.789 119.459 115.700 -0.049 0.000 2.558 339 S HA 0.153 4.623 4.470 0.000 0.000 0.288 339 S C 0.939 175.474 174.600 -0.109 0.000 1.318 339 S CA -0.021 58.157 58.200 -0.036 0.000 1.056 339 S CB 0.154 63.320 63.200 -0.057 0.000 0.853 339 S HN 0.717 nan 8.310 nan 0.000 0.505 340 I N 1.977 122.433 120.570 -0.189 0.000 3.928 340 I HA 0.249 4.419 4.170 0.000 0.000 0.335 340 I C 0.775 176.844 176.117 -0.080 0.000 1.325 340 I CA -0.268 60.871 61.300 -0.268 0.000 1.107 340 I CB -0.337 37.289 38.000 -0.624 0.000 1.014 340 I HN 0.642 nan 8.210 nan 0.000 0.400 341 T N -2.418 112.151 114.554 0.026 0.000 1.654 341 T HA 0.312 4.662 4.350 0.000 0.000 0.183 341 T C 0.094 174.823 174.700 0.048 0.000 0.710 341 T CA -0.340 61.816 62.100 0.095 0.000 1.182 341 T CB -0.232 68.749 68.868 0.188 0.000 3.311 341 T HN -0.011 nan 8.240 nan 0.000 0.424 342 D N 1.966 122.398 120.400 0.053 0.000 2.399 342 D HA 0.527 5.167 4.640 0.000 0.000 0.241 342 D C 0.138 176.424 176.300 -0.022 0.000 1.133 342 D CA 0.008 54.017 54.000 0.016 0.000 0.890 342 D CB 0.790 41.580 40.800 -0.016 0.000 1.201 342 D HN 0.807 nan 8.370 nan 0.000 0.432 343 A N 1.378 124.193 122.820 -0.009 0.000 2.462 343 A HA 0.323 4.643 4.320 0.000 0.000 0.243 343 A C -0.029 177.496 177.584 -0.099 0.000 1.076 343 A CA -0.239 51.767 52.037 -0.051 0.000 0.773 343 A CB 0.158 19.226 19.000 0.114 0.000 1.010 343 A HN 0.631 nan 8.150 nan 0.000 0.493 344 C N 1.804 120.948 119.300 -0.260 0.000 2.562 344 C HA 0.627 5.087 4.460 0.000 0.000 0.332 344 C C 0.606 175.372 174.990 -0.373 0.000 1.201 344 C CA -0.677 58.214 59.018 -0.213 0.000 1.803 344 C CB 0.819 28.458 27.740 -0.169 0.000 2.328 344 C HN 0.855 nan 8.230 nan 0.000 0.500 345 I N 1.273 121.787 120.570 -0.093 0.000 2.754 345 I HA 0.553 4.723 4.170 0.000 0.000 0.285 345 I C 0.714 176.801 176.117 -0.051 0.000 1.166 345 I CA 0.286 61.576 61.300 -0.017 0.000 1.417 345 I CB 0.021 38.087 38.000 0.112 0.000 1.382 345 I HN 0.719 nan 8.210 nan 0.000 0.588 346 G N 3.801 112.588 108.800 -0.023 0.000 2.621 346 G HA2 0.002 3.962 3.960 0.000 0.000 0.271 346 G HA3 0.002 3.962 3.960 0.000 0.000 0.271 346 G C 0.219 175.199 174.900 0.133 0.000 1.236 346 G CA -0.632 44.504 45.100 0.059 0.000 0.958 346 G HN 1.075 nan 8.290 nan 0.000 0.512 347 W N 0.011 121.346 121.300 0.058 0.000 2.358 347 W HA -0.100 4.561 4.660 0.000 0.000 0.303 347 W C 1.866 178.400 176.519 0.025 0.000 1.208 347 W CA 1.623 59.000 57.345 0.053 0.000 1.274 347 W CB 0.171 29.646 29.460 0.026 0.000 1.138 347 W HN 0.674 nan 8.180 nan 0.000 0.515 348 E N 0.001 120.155 120.200 -0.076 0.000 2.072 348 E HA -0.167 4.184 4.350 0.000 0.000 0.191 348 E C 2.150 178.620 176.600 -0.216 0.000 0.985 348 E CA 2.575 58.879 56.400 -0.160 0.000 0.801 348 E CB -0.970 28.737 29.700 0.012 0.000 0.750 348 E HN 0.028 nan 8.360 nan 0.000 0.452 349 T N 0.234 114.716 114.554 -0.121 0.000 2.788 349 T HA -0.150 4.200 4.350 0.000 0.000 0.268 349 T C 1.863 176.460 174.700 -0.171 0.000 1.044 349 T CA 1.750 63.794 62.100 -0.094 0.000 1.139 349 T CB -0.535 68.333 68.868 -0.001 0.000 0.867 349 T HN 0.214 nan 8.240 nan 0.000 0.454 350 T N 1.512 115.904 114.554 -0.269 0.000 2.720 350 T HA -0.129 4.221 4.350 0.000 0.000 0.268 350 T C 1.915 176.328 174.700 -0.477 0.000 1.037 350 T CA 1.506 63.399 62.100 -0.344 0.000 1.144 350 T CB -0.260 68.364 68.868 -0.407 0.000 0.864 350 T HN 0.556 nan 8.240 nan 0.000 0.444 351 E N 0.724 120.486 120.200 -0.730 0.000 2.077 351 E HA -0.208 4.142 4.350 0.000 0.000 0.193 351 E C 1.977 178.416 176.600 -0.269 0.000 0.989 351 E CA 1.459 57.527 56.400 -0.553 0.000 0.800 351 E CB -0.140 29.229 29.700 -0.552 0.000 0.746 351 E HN 0.420 nan 8.360 nan 0.000 0.452 352 D N -0.657 119.615 120.400 -0.213 0.000 2.097 352 D HA -0.153 4.487 4.640 0.000 0.000 0.195 352 D C 1.935 178.180 176.300 -0.091 0.000 0.989 352 D CA 1.401 55.330 54.000 -0.120 0.000 0.827 352 D CB 0.020 40.766 40.800 -0.090 0.000 0.966 352 D HN 0.093 nan 8.370 nan 0.000 0.456 353 V N 0.362 120.221 119.914 -0.091 0.000 2.287 353 V HA -0.226 3.894 4.120 0.000 0.000 0.248 353 V C 2.584 178.662 176.094 -0.027 0.000 1.053 353 V CA 1.362 63.642 62.300 -0.033 0.000 1.027 353 V CB -0.452 31.376 31.823 0.009 0.000 0.646 353 V HN 0.334 nan 8.190 nan 0.000 0.447 354 L N -0.872 120.305 121.223 -0.076 0.000 2.093 354 L HA -0.127 4.213 4.340 0.000 0.000 0.208 354 L C 2.743 179.584 176.870 -0.049 0.000 1.085 354 L CA 1.439 56.240 54.840 -0.065 0.000 0.755 354 L CB -0.539 41.460 42.059 -0.100 0.000 0.904 354 L HN 0.227 nan 8.230 nan 0.000 0.435 355 R N 0.109 120.572 120.500 -0.061 0.000 2.092 355 R HA -0.133 4.207 4.340 0.000 0.000 0.231 355 R C 2.303 178.586 176.300 -0.027 0.000 1.119 355 R CA 1.116 57.190 56.100 -0.042 0.000 0.970 355 R CB -0.117 30.155 30.300 -0.047 0.000 0.864 355 R HN 0.321 nan 8.270 nan 0.000 0.440 356 K N 0.383 120.768 120.400 -0.026 0.000 2.057 356 K HA -0.134 4.186 4.320 0.000 0.000 0.206 356 K C 2.029 178.628 176.600 -0.002 0.000 1.050 356 K CA 0.906 57.184 56.287 -0.015 0.000 0.935 356 K CB -0.190 32.299 32.500 -0.018 0.000 0.715 356 K HN 0.029 nan 8.250 nan 0.000 0.439 357 L N 1.274 122.502 121.223 0.008 0.000 2.046 357 L HA -0.135 4.205 4.340 0.000 0.000 0.208 357 L C 2.217 179.090 176.870 0.005 0.000 1.077 357 L CA 1.801 56.654 54.840 0.022 0.000 0.747 357 L CB -0.701 41.380 42.059 0.038 0.000 0.896 357 L HN 0.116 nan 8.230 nan 0.000 0.432 358 A N -0.422 122.394 122.820 -0.007 0.000 1.908 358 A HA -0.174 4.146 4.320 0.000 0.000 0.218 358 A C 2.465 180.045 177.584 -0.007 0.000 1.181 358 A CA 2.024 54.056 52.037 -0.010 0.000 0.627 358 A CB -1.246 17.746 19.000 -0.014 0.000 0.818 358 A HN 0.593 nan 8.150 nan 0.000 0.445 359 A N -0.269 122.547 122.820 -0.007 0.000 1.933 359 A HA 0.136 4.456 4.320 0.000 0.000 0.218 359 A C 2.485 180.068 177.584 -0.002 0.000 1.175 359 A CA 2.146 54.179 52.037 -0.006 0.000 0.628 359 A CB -0.948 18.047 19.000 -0.007 0.000 0.814 359 A HN 1.091 nan 8.150 nan 0.000 0.444 360 A N -0.661 122.159 122.820 0.001 0.000 1.930 360 A HA 0.045 4.365 4.320 0.000 0.000 0.217 360 A C 2.203 179.790 177.584 0.004 0.000 1.175 360 A CA 1.617 53.657 52.037 0.005 0.000 0.627 360 A CB -0.840 18.167 19.000 0.012 0.000 0.815 360 A HN 0.369 nan 8.150 nan 0.000 0.443 361 V N 0.217 120.133 119.914 0.002 0.000 2.343 361 V HA -0.285 3.835 4.120 0.000 0.000 0.247 361 V C 2.650 178.743 176.094 -0.003 0.000 1.051 361 V CA 2.260 64.559 62.300 -0.001 0.000 1.036 361 V CB -0.813 31.006 31.823 -0.007 0.000 0.654 361 V HN 0.530 nan 8.190 nan 0.000 0.451 362 R N -0.365 120.133 120.500 -0.003 0.000 2.081 362 R HA -0.216 4.124 4.340 0.000 0.000 0.235 362 R C 2.393 178.691 176.300 -0.002 0.000 1.131 362 R CA 1.677 57.775 56.100 -0.003 0.000 0.960 362 R CB -0.349 29.948 30.300 -0.004 0.000 0.856 362 R HN 0.434 nan 8.270 nan 0.000 0.436 363 Q N 1.129 120.929 119.800 -0.001 0.000 2.119 363 Q HA -0.135 4.205 4.340 0.000 0.000 0.201 363 Q C 1.956 177.956 176.000 0.001 0.000 0.972 363 Q CA 1.552 57.355 55.803 0.000 0.000 0.847 363 Q CB -0.136 28.602 28.738 0.001 0.000 0.903 363 Q HN 0.150 nan 8.270 nan 0.000 0.433 364 R N -0.398 120.103 120.500 0.002 0.000 2.105 364 R HA -0.099 4.241 4.340 0.000 0.000 0.239 364 R C 2.172 178.473 176.300 0.001 0.000 1.135 364 R CA 1.478 57.580 56.100 0.003 0.000 0.967 364 R CB -0.041 30.262 30.300 0.004 0.000 0.861 364 R HN 0.211 nan 8.270 nan 0.000 0.442 365 R N 0.094 120.594 120.500 -0.000 0.000 2.091 365 R HA -0.126 4.214 4.340 0.000 0.000 0.238 365 R C 2.082 178.382 176.300 -0.000 0.000 1.136 365 R CA 1.394 57.493 56.100 -0.001 0.000 0.959 365 R CB -0.199 30.100 30.300 -0.002 0.000 0.856 365 R HN 0.287 nan 8.270 nan 0.000 0.437 366 E N 0.438 120.638 120.200 0.000 0.000 2.077 366 E HA -0.123 4.227 4.350 0.000 0.000 0.193 366 E C 2.190 178.790 176.600 0.001 0.000 0.989 366 E CA 0.962 57.362 56.400 0.000 0.000 0.800 366 E CB -0.269 29.431 29.700 0.000 0.000 0.746 366 E HN 0.126 nan 8.360 nan 0.000 0.452 367 V N 2.423 122.338 119.914 0.002 0.000 2.407 367 V HA -0.213 3.907 4.120 0.000 0.000 0.248 367 V C 1.815 177.911 176.094 0.003 0.000 1.055 367 V CA 1.557 63.858 62.300 0.003 0.000 1.049 367 V CB -0.480 31.345 31.823 0.004 0.000 0.662 367 V HN 0.191 nan 8.190 nan 0.000 0.455 368 N N -0.296 118.406 118.700 0.003 0.000 2.396 368 N HA -0.027 4.713 4.740 0.000 0.000 0.180 368 N C 1.016 176.527 175.510 0.002 0.000 1.028 368 N CA 0.561 53.612 53.050 0.003 0.000 0.893 368 N CB -0.079 38.410 38.487 0.002 0.000 0.967 368 N HN 0.535 nan 8.380 nan 0.000 0.440 369 K N 0.000 120.401 120.400 0.002 0.000 2.780 369 K HA 0.000 4.320 4.320 0.000 0.000 0.191 369 K CA 0.000 56.288 56.287 0.002 0.000 0.838 369 K CB 0.000 32.501 32.500 0.001 0.000 1.064 369 K HN 0.000 nan 8.250 nan 0.000 0.543