REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1hfb_1_C 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 NQGIPAEGKA GLKYGVSITD ACIGWETTED VLRKLAAAVR QRREVNKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.081 176.094 -0.021 0.000 1.182 23 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 23 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 24 R N 0.494 120.977 120.500 -0.028 0.000 2.359 24 R HA 0.363 4.703 4.340 0.000 0.000 0.231 24 R C -0.249 176.007 176.300 -0.074 0.000 0.913 24 R CA 0.149 56.223 56.100 -0.043 0.000 1.075 24 R CB 0.611 30.889 30.300 -0.036 0.000 1.087 24 R HN 0.297 nan 8.270 nan 0.000 0.515 25 I N 2.120 122.639 120.570 -0.084 0.000 2.347 25 I HA 0.019 4.190 4.170 0.000 0.000 0.283 25 I C 1.379 177.407 176.117 -0.148 0.000 1.058 25 I CA -0.243 60.961 61.300 -0.161 0.000 1.202 25 I CB 1.010 38.899 38.000 -0.185 0.000 1.386 25 I HN 0.088 nan 8.210 nan 0.000 0.475 26 L N 5.869 127.005 121.223 -0.146 0.000 2.079 26 L HA 0.005 4.345 4.340 0.000 0.000 0.210 26 L C 0.871 177.678 176.870 -0.105 0.000 1.081 26 L CA 1.403 56.181 54.840 -0.103 0.000 0.752 26 L CB 0.211 42.213 42.059 -0.094 0.000 0.896 26 L HN 0.768 nan 8.230 nan 0.000 0.433 27 G N -3.337 105.343 108.800 -0.200 0.000 2.320 27 G HA2 0.227 4.187 3.960 0.000 0.000 0.297 27 G HA3 0.227 4.187 3.960 0.000 0.000 0.297 27 G C -2.142 172.583 174.900 -0.292 0.000 1.344 27 G CA -0.660 44.349 45.100 -0.152 0.000 0.851 27 G HN -0.072 nan 8.290 nan 0.000 0.567 28 Y N -0.099 120.198 120.300 -0.005 0.000 2.524 28 Y HA 0.677 5.228 4.550 0.000 0.000 0.344 28 Y C -0.325 175.578 175.900 0.004 0.000 1.012 28 Y CA -0.774 57.325 58.100 -0.003 0.000 1.068 28 Y CB 2.551 41.012 38.460 0.000 0.000 1.249 28 Y HN 0.366 nan 8.280 nan 0.000 0.468 29 D N 2.110 122.612 120.400 0.170 0.000 2.575 29 D HA 0.328 4.968 4.640 0.000 0.000 0.236 29 D C -2.510 173.848 176.300 0.096 0.000 1.075 29 D CA -1.320 52.742 54.000 0.104 0.000 0.860 29 D CB 1.800 42.641 40.800 0.069 0.000 1.475 29 D HN 0.318 nan 8.370 nan 0.000 0.474 30 P HA 0.165 nan 4.420 nan 0.000 0.268 30 P C -0.826 176.509 177.300 0.060 0.000 1.204 30 P CA -0.441 62.693 63.100 0.058 0.000 0.768 30 P CB 0.853 32.579 31.700 0.044 0.000 0.842 31 L N 2.502 123.765 121.223 0.067 0.000 2.362 31 L HA 0.656 4.996 4.340 0.000 0.000 0.275 31 L C -0.386 176.547 176.870 0.105 0.000 0.998 31 L CA -0.886 54.002 54.840 0.080 0.000 0.820 31 L CB 1.738 43.854 42.059 0.094 0.000 1.270 31 L HN 0.559 nan 8.230 nan 0.000 0.415 32 A N 3.200 126.091 122.820 0.118 0.000 2.440 32 A HA 0.522 4.842 4.320 0.000 0.000 0.251 32 A C 0.423 178.154 177.584 0.245 0.000 1.089 32 A CA 0.267 52.391 52.037 0.145 0.000 0.779 32 A CB -0.175 18.903 19.000 0.131 0.000 1.022 32 A HN 0.966 nan 8.150 nan 0.000 0.492 33 S N 2.790 118.574 115.700 0.140 0.000 2.593 33 S HA 0.290 4.760 4.470 0.000 0.000 0.269 33 S C -1.862 172.681 174.600 -0.095 0.000 1.334 33 S CA -0.624 57.602 58.200 0.043 0.000 1.015 33 S CB 0.466 63.676 63.200 0.017 0.000 0.912 33 S HN 0.444 nan 8.310 nan 0.000 0.541 34 P HA -0.095 nan 4.420 nan 0.000 0.215 34 P C 1.726 178.890 177.300 -0.226 0.000 1.157 34 P CA 2.129 64.751 63.100 -0.797 0.000 0.874 34 P CB -0.304 30.893 31.700 -0.838 0.000 0.790 35 A N -0.757 121.982 122.820 -0.135 0.000 1.917 35 A HA -0.228 4.092 4.320 0.000 0.000 0.219 35 A C 2.183 179.774 177.584 0.011 0.000 1.182 35 A CA 1.799 53.822 52.037 -0.023 0.000 0.633 35 A CB -1.754 17.285 19.000 0.066 0.000 0.819 35 A HN 0.157 nan 8.150 nan 0.000 0.448 36 L N -0.675 120.561 121.223 0.023 0.000 2.046 36 L HA -0.075 4.265 4.340 0.000 0.000 0.208 36 L C 2.308 179.212 176.870 0.056 0.000 1.077 36 L CA 1.709 56.574 54.840 0.042 0.000 0.747 36 L CB -0.413 41.677 42.059 0.053 0.000 0.896 36 L HN 0.440 nan 8.230 nan 0.000 0.432 37 L N -1.232 120.042 121.223 0.086 0.000 2.201 37 L HA -0.218 4.122 4.340 0.000 0.000 0.212 37 L C 2.469 179.386 176.870 0.078 0.000 1.105 37 L CA 1.083 55.989 54.840 0.111 0.000 0.775 37 L CB -0.123 42.071 42.059 0.226 0.000 0.913 37 L HN 0.462 nan 8.230 nan 0.000 0.440 38 Q N -1.422 118.410 119.800 0.055 0.000 2.172 38 Q HA -0.141 4.200 4.340 0.000 0.000 0.200 38 Q C 2.147 178.170 176.000 0.039 0.000 0.964 38 Q CA 1.125 56.955 55.803 0.045 0.000 0.855 38 Q CB 0.146 28.899 28.738 0.026 0.000 0.918 38 Q HN 0.385 nan 8.270 nan 0.000 0.444 39 V N 0.783 120.718 119.914 0.035 0.000 2.488 39 V HA -0.249 3.871 4.120 0.000 0.000 0.246 39 V C 2.242 178.355 176.094 0.032 0.000 1.046 39 V CA 1.846 64.164 62.300 0.030 0.000 1.053 39 V CB -0.480 31.359 31.823 0.026 0.000 0.679 39 V HN 0.383 nan 8.190 nan 0.000 0.458 40 Q N 0.274 120.096 119.800 0.036 0.000 1.990 40 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 40 Q C 0.888 176.908 176.000 0.035 0.000 0.980 40 Q CA 1.534 57.358 55.803 0.034 0.000 0.832 40 Q CB 0.058 28.819 28.738 0.039 0.000 0.897 40 Q HN 0.575 nan 8.270 nan 0.000 0.427 41 I N 3.494 124.088 120.570 0.041 0.000 2.395 41 I HA 0.308 4.478 4.170 0.000 0.000 0.282 41 I C -2.235 173.909 176.117 0.046 0.000 1.107 41 I CA -2.226 59.098 61.300 0.041 0.000 1.210 41 I CB 1.162 39.187 38.000 0.041 0.000 1.456 41 I HN 0.166 nan 8.210 nan 0.000 0.504 42 P HA 0.203 nan 4.420 nan 0.000 0.278 42 P C -0.457 176.871 177.300 0.046 0.000 1.238 42 P CA -0.292 62.833 63.100 0.041 0.000 0.794 42 P CB 1.536 33.256 31.700 0.033 0.000 0.955 43 A N 2.567 125.417 122.820 0.050 0.000 2.363 43 A HA 0.491 4.811 4.320 0.000 0.000 0.270 43 A C 0.812 178.421 177.584 0.041 0.000 1.121 43 A CA -0.214 51.855 52.037 0.053 0.000 0.800 43 A CB -0.371 18.665 19.000 0.060 0.000 1.052 43 A HN 0.641 nan 8.150 nan 0.000 0.493 44 T N 0.673 115.250 114.554 0.038 0.000 2.904 44 T HA 0.403 4.753 4.350 0.000 0.000 0.290 44 T C -1.370 173.346 174.700 0.027 0.000 1.018 44 T CA -1.252 60.865 62.100 0.029 0.000 1.075 44 T CB 1.017 69.900 68.868 0.026 0.000 0.986 44 T HN 0.457 nan 8.240 nan 0.000 0.523 45 P HA -0.124 nan 4.420 nan 0.000 0.218 45 P C 1.327 178.639 177.300 0.019 0.000 1.146 45 P CA 1.183 64.296 63.100 0.020 0.000 0.813 45 P CB -0.253 31.457 31.700 0.017 0.000 0.778 46 T N -0.478 114.087 114.554 0.018 0.000 2.812 46 T HA -0.051 4.299 4.350 0.000 0.000 0.264 46 T C 2.159 176.869 174.700 0.016 0.000 1.042 46 T CA 1.512 63.620 62.100 0.014 0.000 1.140 46 T CB -0.676 68.200 68.868 0.012 0.000 0.870 46 T HN 0.153 nan 8.240 nan 0.000 0.445 47 S N 1.546 117.259 115.700 0.021 0.000 2.370 47 S HA -0.040 4.430 4.470 0.000 0.000 0.226 47 S C 1.974 176.588 174.600 0.024 0.000 1.033 47 S CA 0.831 59.045 58.200 0.024 0.000 1.011 47 S CB -0.378 62.845 63.200 0.040 0.000 0.852 47 S HN 0.221 nan 8.310 nan 0.000 0.457 48 L N 1.356 122.597 121.223 0.029 0.000 2.093 48 L HA 0.004 4.345 4.340 0.000 0.000 0.208 48 L C 2.573 179.459 176.870 0.027 0.000 1.085 48 L CA 1.556 56.415 54.840 0.032 0.000 0.755 48 L CB -1.580 40.499 42.059 0.034 0.000 0.904 48 L HN 0.288 nan 8.230 nan 0.000 0.435 49 E N 0.227 120.439 120.200 0.021 0.000 2.072 49 E HA -0.145 4.205 4.350 0.000 0.000 0.191 49 E C 2.059 178.667 176.600 0.013 0.000 0.985 49 E CA 1.764 58.174 56.400 0.018 0.000 0.801 49 E CB -0.167 29.541 29.700 0.014 0.000 0.750 49 E HN 0.351 nan 8.360 nan 0.000 0.452 50 T N 0.752 115.311 114.554 0.008 0.000 2.635 50 T HA -0.236 4.114 4.350 0.000 0.000 0.267 50 T C 1.842 176.540 174.700 -0.004 0.000 1.040 50 T CA 2.165 64.264 62.100 -0.001 0.000 1.156 50 T CB -0.771 68.092 68.868 -0.009 0.000 0.863 50 T HN 0.372 nan 8.240 nan 0.000 0.430 51 A N 1.590 124.409 122.820 -0.002 0.000 1.883 51 A HA -0.192 4.128 4.320 0.000 0.000 0.217 51 A C 2.283 179.882 177.584 0.025 0.000 1.186 51 A CA 2.112 54.147 52.037 -0.002 0.000 0.624 51 A CB -0.580 18.426 19.000 0.009 0.000 0.822 51 A HN 0.469 nan 8.150 nan 0.000 0.444 52 K N -0.828 119.594 120.400 0.037 0.000 2.057 52 K HA -0.144 4.176 4.320 0.000 0.000 0.207 52 K C 2.357 178.979 176.600 0.036 0.000 1.049 52 K CA 1.678 57.993 56.287 0.047 0.000 0.931 52 K CB -0.181 32.344 32.500 0.042 0.000 0.714 52 K HN 0.528 nan 8.250 nan 0.000 0.440 53 R N 0.242 120.754 120.500 0.022 0.000 2.066 53 R HA -0.101 4.239 4.340 0.000 0.000 0.232 53 R C 2.309 178.615 176.300 0.009 0.000 1.131 53 R CA 1.785 57.893 56.100 0.013 0.000 0.955 53 R CB -0.645 29.658 30.300 0.006 0.000 0.851 53 R HN 0.302 nan 8.270 nan 0.000 0.432 54 G N 0.567 109.370 108.800 0.006 0.000 2.475 54 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 54 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 54 G C 1.392 176.304 174.900 0.020 0.000 1.125 54 G CA 0.870 45.971 45.100 0.001 0.000 0.755 54 G HN 0.363 nan 8.290 nan 0.000 0.565 55 R N -0.312 120.214 120.500 0.044 0.000 2.075 55 R HA 0.142 4.482 4.340 0.000 0.000 0.226 55 R C 2.789 179.111 176.300 0.036 0.000 1.114 55 R CA 0.619 56.766 56.100 0.078 0.000 0.972 55 R CB -0.232 30.147 30.300 0.132 0.000 0.869 55 R HN 0.246 nan 8.270 nan 0.000 0.437 56 R N 0.988 121.503 120.500 0.024 0.000 2.081 56 R HA -0.134 4.206 4.340 0.000 0.000 0.235 56 R C 2.084 178.369 176.300 -0.024 0.000 1.131 56 R CA 1.516 57.617 56.100 0.002 0.000 0.960 56 R CB -0.176 30.130 30.300 0.010 0.000 0.856 56 R HN 0.347 nan 8.270 nan 0.000 0.436 57 E N 0.506 120.695 120.200 -0.019 0.000 2.051 57 E HA -0.174 4.176 4.350 0.000 0.000 0.192 57 E C 2.102 178.669 176.600 -0.056 0.000 0.991 57 E CA 1.145 57.525 56.400 -0.034 0.000 0.799 57 E CB -0.116 29.567 29.700 -0.029 0.000 0.748 57 E HN 0.361 nan 8.360 nan 0.000 0.449 58 A N 1.181 123.973 122.820 -0.046 0.000 1.908 58 A HA -0.194 4.126 4.320 0.000 0.000 0.218 58 A C 2.169 179.687 177.584 -0.109 0.000 1.181 58 A CA 1.216 53.214 52.037 -0.064 0.000 0.627 58 A CB -0.627 18.384 19.000 0.017 0.000 0.818 58 A HN 0.152 nan 8.150 nan 0.000 0.445 59 I N -0.133 120.358 120.570 -0.131 0.000 2.252 59 I HA -0.222 3.948 4.170 0.000 0.000 0.245 59 I C 1.739 177.744 176.117 -0.188 0.000 1.102 59 I CA 1.438 62.573 61.300 -0.275 0.000 1.385 59 I CB -0.467 37.297 38.000 -0.394 0.000 1.064 59 I HN 0.241 nan 8.210 nan 0.000 0.414 60 D N 0.912 121.244 120.400 -0.114 0.000 2.178 60 D HA -0.107 4.533 4.640 0.000 0.000 0.202 60 D C 2.259 178.514 176.300 -0.074 0.000 0.974 60 D CA 1.277 55.234 54.000 -0.073 0.000 0.841 60 D CB -0.059 40.712 40.800 -0.048 0.000 0.953 60 D HN 0.358 nan 8.370 nan 0.000 0.478 61 I N 1.284 121.796 120.570 -0.095 0.000 2.193 61 I HA -0.182 3.988 4.170 0.000 0.000 0.240 61 I C 2.528 178.569 176.117 -0.125 0.000 1.084 61 I CA 0.719 61.956 61.300 -0.105 0.000 1.365 61 I CB -0.293 37.631 38.000 -0.126 0.000 1.064 61 I HN -0.017 nan 8.210 nan 0.000 0.410 62 I N -0.698 119.769 120.570 -0.172 0.000 2.614 62 I HA -0.173 3.997 4.170 0.000 0.000 0.258 62 I C 2.051 178.126 176.117 -0.070 0.000 1.189 62 I CA 1.691 62.880 61.300 -0.184 0.000 1.462 62 I CB -0.808 37.028 38.000 -0.273 0.000 1.092 62 I HN 0.241 nan 8.210 nan 0.000 0.442 63 T N -2.430 112.095 114.554 -0.050 0.000 3.122 63 T HA 0.496 4.846 4.350 0.000 0.000 0.250 63 T C 1.450 176.150 174.700 -0.000 0.000 1.067 63 T CA 0.227 62.330 62.100 0.004 0.000 0.966 63 T CB 0.332 69.216 68.868 0.026 0.000 1.002 63 T HN 0.710 nan 8.240 nan 0.000 0.542 64 G N 1.877 110.665 108.800 -0.021 0.000 2.157 64 G HA2 -0.275 3.685 3.960 0.000 0.000 0.248 64 G HA3 -0.275 3.685 3.960 0.000 0.000 0.248 64 G C 0.850 175.743 174.900 -0.013 0.000 0.979 64 G CA 0.374 45.466 45.100 -0.014 0.000 0.650 64 G HN 0.537 nan 8.290 nan 0.000 0.529 65 K N -0.472 119.918 120.400 -0.018 0.000 2.186 65 K HA 0.065 4.386 4.320 0.000 0.000 0.202 65 K C 0.439 177.028 176.600 -0.019 0.000 1.052 65 K CA 0.627 56.906 56.287 -0.014 0.000 0.965 65 K CB 0.212 32.705 32.500 -0.013 0.000 0.746 65 K HN 0.377 nan 8.250 nan 0.000 0.457 66 D N 1.224 121.607 120.400 -0.029 0.000 2.248 66 D HA 0.015 4.655 4.640 0.000 0.000 0.246 66 D C -0.598 175.683 176.300 -0.032 0.000 1.027 66 D CA -0.422 53.559 54.000 -0.030 0.000 0.853 66 D CB 1.669 42.446 40.800 -0.039 0.000 1.243 66 D HN 0.026 nan 8.370 nan 0.000 0.462 67 D N 1.554 121.939 120.400 -0.026 0.000 2.388 67 D HA 0.068 4.708 4.640 0.000 0.000 0.221 67 D C 0.414 176.697 176.300 -0.028 0.000 1.133 67 D CA -0.203 53.782 54.000 -0.025 0.000 0.831 67 D CB 0.186 40.976 40.800 -0.016 0.000 0.962 67 D HN 0.081 nan 8.370 nan 0.000 0.502 68 R N -0.501 119.977 120.500 -0.036 0.000 2.531 68 R HA 0.622 4.962 4.340 0.000 0.000 0.260 68 R C -0.544 175.724 176.300 -0.053 0.000 1.144 68 R CA -0.883 55.193 56.100 -0.039 0.000 1.171 68 R CB 1.246 31.521 30.300 -0.040 0.000 1.199 68 R HN -0.075 nan 8.270 nan 0.000 0.594 69 V N 2.202 122.082 119.914 -0.056 0.000 2.448 69 V HA 0.165 4.285 4.120 0.000 0.000 0.295 69 V C -0.594 175.440 176.094 -0.099 0.000 1.025 69 V CA -0.835 61.420 62.300 -0.074 0.000 0.859 69 V CB 1.597 33.388 31.823 -0.053 0.000 0.988 69 V HN 0.421 nan 8.190 nan 0.000 0.431 70 L N 7.511 128.650 121.223 -0.140 0.000 2.418 70 L HA 0.437 4.777 4.340 0.000 0.000 0.274 70 L C -0.346 176.416 176.870 -0.180 0.000 1.135 70 L CA 0.732 55.471 54.840 -0.169 0.000 0.870 70 L CB 0.904 42.820 42.059 -0.238 0.000 1.154 70 L HN 0.431 nan 8.230 nan 0.000 0.462 71 V N 7.066 126.886 119.914 -0.156 0.000 2.409 71 V HA 0.423 4.543 4.120 0.000 0.000 0.291 71 V C -0.117 175.881 176.094 -0.159 0.000 1.020 71 V CA -0.605 61.599 62.300 -0.160 0.000 0.848 71 V CB 1.573 33.327 31.823 -0.114 0.000 0.990 71 V HN 0.526 nan 8.190 nan 0.000 0.430 72 I N 5.999 126.451 120.570 -0.198 0.000 2.330 72 I HA 0.496 4.666 4.170 0.000 0.000 0.286 72 I C -0.223 175.845 176.117 -0.083 0.000 1.025 72 I CA -0.349 60.858 61.300 -0.156 0.000 1.197 72 I CB 1.188 39.033 38.000 -0.258 0.000 1.358 72 I HN 0.370 nan 8.210 nan 0.000 0.467 73 V N 5.857 125.766 119.914 -0.007 0.000 2.760 73 V HA 1.017 5.137 4.120 0.000 0.000 0.309 73 V C -0.205 175.975 176.094 0.143 0.000 1.077 73 V CA 0.193 62.515 62.300 0.038 0.000 0.910 73 V CB 1.779 33.630 31.823 0.046 0.000 1.008 73 V HN 1.002 nan 8.190 nan 0.000 0.424 74 G N 5.539 114.381 108.800 0.071 0.000 2.315 74 G HA2 0.394 4.354 3.960 0.000 0.000 0.294 74 G HA3 0.394 4.354 3.960 0.000 0.000 0.294 74 G C -3.543 171.224 174.900 -0.222 0.000 1.300 74 G CA -0.586 44.488 45.100 -0.044 0.000 0.843 74 G HN 0.652 nan 8.290 nan 0.000 0.527 75 P HA 0.150 nan 4.420 nan 0.000 0.270 75 P C 1.182 178.378 177.300 -0.174 0.000 1.221 75 P CA -0.005 62.944 63.100 -0.252 0.000 0.788 75 P CB 0.749 32.311 31.700 -0.231 0.000 0.904 76 C N 0.630 119.863 119.300 -0.111 0.000 2.440 76 C HA 0.033 4.493 4.460 0.000 0.000 0.278 76 C C 0.738 175.734 174.990 0.010 0.000 1.295 76 C CA 1.575 60.549 59.018 -0.074 0.000 1.738 76 C CB -1.463 26.270 27.740 -0.012 0.000 1.987 76 C HN 0.733 nan 8.230 nan 0.000 0.492 77 S N -0.603 115.158 115.700 0.103 0.000 2.542 77 S HA 0.598 5.068 4.470 0.000 0.000 0.276 77 S C -1.307 173.446 174.600 0.255 0.000 1.148 77 S CA -0.692 57.648 58.200 0.233 0.000 0.886 77 S CB 0.561 63.967 63.200 0.343 0.000 1.109 77 S HN 0.102 nan 8.310 nan 0.000 0.458 78 I N 3.329 124.040 120.570 0.234 0.000 2.342 78 I HA 0.402 4.572 4.170 0.000 0.000 0.291 78 I C 0.957 177.236 176.117 0.271 0.000 1.010 78 I CA -0.122 61.264 61.300 0.142 0.000 1.308 78 I CB 0.828 38.889 38.000 0.102 0.000 1.400 78 I HN 1.021 nan 8.210 nan 0.000 0.488 79 H N 1.286 120.443 119.070 0.144 0.000 3.440 79 H HA 0.402 4.959 4.556 0.000 0.000 0.259 79 H C -0.474 174.861 175.328 0.013 0.000 1.120 79 H CA -0.482 55.644 56.048 0.130 0.000 1.191 79 H CB 0.352 30.049 29.762 -0.109 0.000 1.537 79 H HN 0.414 nan 8.280 nan 0.000 0.547 80 D N 0.420 120.508 120.400 -0.519 0.000 2.542 80 D HA 0.160 4.800 4.640 0.000 0.000 0.252 80 D C 0.439 176.613 176.300 -0.210 0.000 1.222 80 D CA -0.638 53.152 54.000 -0.349 0.000 0.895 80 D CB 1.406 41.898 40.800 -0.512 0.000 1.207 80 D HN 0.070 nan 8.370 nan 0.000 0.558 81 L N 3.064 124.235 121.223 -0.088 0.000 2.131 81 L HA -0.027 4.313 4.340 0.000 0.000 0.210 81 L C 1.961 178.808 176.870 -0.039 0.000 1.092 81 L CA 1.621 56.438 54.840 -0.038 0.000 0.759 81 L CB -0.375 41.685 42.059 0.002 0.000 0.903 81 L HN 0.571 nan 8.230 nan 0.000 0.435 82 E N -0.881 119.294 120.200 -0.042 0.000 2.028 82 E HA -0.146 4.204 4.350 0.000 0.000 0.190 82 E C 2.344 178.921 176.600 -0.039 0.000 0.984 82 E CA 1.099 57.499 56.400 -0.000 0.000 0.800 82 E CB -0.327 29.416 29.700 0.072 0.000 0.758 82 E HN 0.463 nan 8.360 nan 0.000 0.448 83 A N 1.390 124.079 122.820 -0.218 0.000 1.908 83 A HA -0.187 4.133 4.320 0.000 0.000 0.218 83 A C 2.390 179.879 177.584 -0.158 0.000 1.181 83 A CA 1.846 53.654 52.037 -0.383 0.000 0.627 83 A CB -0.863 17.670 19.000 -0.778 0.000 0.818 83 A HN 0.300 nan 8.150 nan 0.000 0.445 84 A N -1.223 121.514 122.820 -0.139 0.000 1.940 84 A HA -0.220 4.100 4.320 0.000 0.000 0.219 84 A C 2.141 179.745 177.584 0.034 0.000 1.176 84 A CA 2.174 54.188 52.037 -0.040 0.000 0.631 84 A CB -0.453 18.526 19.000 -0.035 0.000 0.814 84 A HN 0.532 nan 8.150 nan 0.000 0.446 85 Q N -0.303 119.501 119.800 0.007 0.000 2.123 85 Q HA -0.107 4.234 4.340 0.000 0.000 0.199 85 Q C 1.953 177.949 176.000 -0.008 0.000 0.966 85 Q CA 1.923 57.732 55.803 0.011 0.000 0.845 85 Q CB -0.276 28.469 28.738 0.011 0.000 0.907 85 Q HN 0.771 nan 8.270 nan 0.000 0.439 86 E N -1.346 118.854 120.200 -0.001 0.000 2.051 86 E HA -0.226 4.124 4.350 0.000 0.000 0.192 86 E C 1.690 178.217 176.600 -0.122 0.000 0.991 86 E CA 1.063 57.444 56.400 -0.032 0.000 0.799 86 E CB -0.247 29.482 29.700 0.047 0.000 0.748 86 E HN 0.507 nan 8.360 nan 0.000 0.449 87 Y N 0.645 120.831 120.300 -0.190 0.000 2.181 87 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 87 Y C 2.032 177.793 175.900 -0.232 0.000 1.146 87 Y CA 1.704 59.653 58.100 -0.251 0.000 1.164 87 Y CB -0.422 37.959 38.460 -0.132 0.000 0.982 87 Y HN 0.129 nan 8.280 nan 0.000 0.515 88 A N -0.194 122.604 122.820 -0.036 0.000 1.902 88 A HA -0.170 4.151 4.320 0.000 0.000 0.217 88 A C 2.026 179.516 177.584 -0.156 0.000 1.181 88 A CA 1.849 53.851 52.037 -0.058 0.000 0.623 88 A CB -1.015 17.994 19.000 0.016 0.000 0.818 88 A HN 0.453 nan 8.150 nan 0.000 0.443 89 L N -0.195 120.925 121.223 -0.170 0.000 2.017 89 L HA -0.129 4.211 4.340 0.000 0.000 0.208 89 L C 2.659 179.378 176.870 -0.251 0.000 1.073 89 L CA 1.848 56.588 54.840 -0.166 0.000 0.745 89 L CB -0.877 41.101 42.059 -0.135 0.000 0.894 89 L HN 0.353 nan 8.230 nan 0.000 0.432 90 R N -0.955 119.265 120.500 -0.466 0.000 2.070 90 R HA -0.174 4.166 4.340 0.000 0.000 0.233 90 R C 2.143 178.178 176.300 -0.441 0.000 1.137 90 R CA 1.317 57.006 56.100 -0.685 0.000 0.945 90 R CB -0.863 28.458 30.300 -1.631 0.000 0.845 90 R HN 0.184 nan 8.270 nan 0.000 0.430 91 L N 1.579 122.501 121.223 -0.502 0.000 2.201 91 L HA -0.125 4.215 4.340 0.000 0.000 0.212 91 L C 2.167 179.025 176.870 -0.019 0.000 1.105 91 L CA 1.686 56.487 54.840 -0.064 0.000 0.775 91 L CB -0.323 41.638 42.059 -0.164 0.000 0.913 91 L HN -0.062 nan 8.230 nan 0.000 0.440 92 K N 0.687 121.038 120.400 -0.082 0.000 2.001 92 K HA -0.195 4.125 4.320 0.000 0.000 0.208 92 K C 2.077 178.667 176.600 -0.017 0.000 1.048 92 K CA 2.191 58.453 56.287 -0.041 0.000 0.932 92 K CB -0.253 32.215 32.500 -0.054 0.000 0.715 92 K HN 0.529 nan 8.250 nan 0.000 0.437 93 K N 0.460 120.846 120.400 -0.024 0.000 2.057 93 K HA -0.092 4.228 4.320 0.000 0.000 0.206 93 K C 2.026 178.649 176.600 0.038 0.000 1.050 93 K CA 1.248 57.536 56.287 0.002 0.000 0.935 93 K CB -0.598 31.899 32.500 -0.005 0.000 0.715 93 K HN 0.066 nan 8.250 nan 0.000 0.439 94 L N 1.891 123.168 121.223 0.090 0.000 2.079 94 L HA -0.155 4.186 4.340 0.000 0.000 0.210 94 L C 2.402 179.304 176.870 0.054 0.000 1.081 94 L CA 2.000 56.907 54.840 0.112 0.000 0.752 94 L CB -1.013 41.179 42.059 0.222 0.000 0.896 94 L HN 0.513 nan 8.230 nan 0.000 0.433 95 S N -0.425 115.302 115.700 0.044 0.000 2.356 95 S HA -0.185 4.285 4.470 0.000 0.000 0.223 95 S C 1.584 176.188 174.600 0.008 0.000 1.032 95 S CA 1.428 59.639 58.200 0.018 0.000 1.005 95 S CB -0.149 63.058 63.200 0.011 0.000 0.867 95 S HN 0.506 nan 8.310 nan 0.000 0.449 96 D N 0.922 121.327 120.400 0.008 0.000 2.149 96 D HA -0.137 4.503 4.640 0.000 0.000 0.198 96 D C 1.925 178.227 176.300 0.004 0.000 0.990 96 D CA 1.170 55.172 54.000 0.003 0.000 0.839 96 D CB -0.364 40.437 40.800 0.002 0.000 0.948 96 D HN 0.683 nan 8.370 nan 0.000 0.460 97 E N 0.420 120.626 120.200 0.009 0.000 2.016 97 E HA -0.076 4.275 4.350 0.000 0.000 0.190 97 E C 1.952 178.553 176.600 0.001 0.000 0.985 97 E CA 0.435 56.839 56.400 0.007 0.000 0.802 97 E CB 0.034 29.742 29.700 0.013 0.000 0.762 97 E HN 0.197 nan 8.360 nan 0.000 0.448 98 L N 1.448 122.670 121.223 -0.000 0.000 2.599 98 L HA 0.049 4.389 4.340 0.000 0.000 0.230 98 L C 2.147 179.010 176.870 -0.010 0.000 1.141 98 L CA 0.245 55.080 54.840 -0.008 0.000 0.877 98 L CB -0.301 41.751 42.059 -0.013 0.000 1.009 98 L HN 0.153 nan 8.230 nan 0.000 0.447 99 K N 0.555 120.950 120.400 -0.008 0.000 2.442 99 K HA -0.122 4.198 4.320 0.000 0.000 0.200 99 K C 1.718 178.310 176.600 -0.014 0.000 1.045 99 K CA 1.408 57.688 56.287 -0.011 0.000 0.937 99 K CB -0.377 32.118 32.500 -0.009 0.000 0.757 99 K HN 0.219 nan 8.250 nan 0.000 0.474 100 G N 0.632 109.424 108.800 -0.012 0.000 2.683 100 G HA2 -0.091 3.869 3.960 0.000 0.000 0.213 100 G HA3 -0.091 3.869 3.960 0.000 0.000 0.213 100 G C 0.735 175.626 174.900 -0.015 0.000 1.142 100 G CA 0.412 45.505 45.100 -0.012 0.000 0.793 100 G HN 0.365 nan 8.290 nan 0.000 0.534 101 D N -0.543 119.847 120.400 -0.017 0.000 2.469 101 D HA 0.175 4.815 4.640 0.000 0.000 0.240 101 D C 0.607 176.892 176.300 -0.026 0.000 1.087 101 D CA 0.153 54.141 54.000 -0.019 0.000 0.876 101 D CB 1.017 41.807 40.800 -0.016 0.000 1.160 101 D HN 0.206 nan 8.370 nan 0.000 0.497 102 L N 0.639 121.845 121.223 -0.028 0.000 2.386 102 L HA 0.375 4.715 4.340 0.000 0.000 0.271 102 L C -0.243 176.604 176.870 -0.038 0.000 0.993 102 L CA -0.701 54.117 54.840 -0.037 0.000 0.819 102 L CB 2.646 44.683 42.059 -0.036 0.000 1.294 102 L HN -0.237 nan 8.230 nan 0.000 0.414 103 S N 3.718 119.388 115.700 -0.051 0.000 2.423 103 S HA 0.595 5.065 4.470 0.000 0.000 0.317 103 S C -0.392 174.174 174.600 -0.057 0.000 1.065 103 S CA -0.489 57.681 58.200 -0.050 0.000 1.111 103 S CB 0.001 63.165 63.200 -0.059 0.000 0.968 103 S HN 0.419 nan 8.310 nan 0.000 0.474 104 I N 5.837 126.383 120.570 -0.039 0.000 2.428 104 I HA 0.490 4.660 4.170 0.000 0.000 0.296 104 I C -0.198 175.902 176.117 -0.027 0.000 0.985 104 I CA -0.617 60.663 61.300 -0.033 0.000 1.260 104 I CB 1.370 39.365 38.000 -0.009 0.000 1.389 104 I HN 0.494 nan 8.210 nan 0.000 0.484 105 I N 5.900 126.453 120.570 -0.029 0.000 2.619 105 I HA 0.356 4.526 4.170 0.000 0.000 0.292 105 I C -0.437 175.694 176.117 0.023 0.000 1.100 105 I CA -0.632 60.660 61.300 -0.015 0.000 1.043 105 I CB 2.312 40.296 38.000 -0.028 0.000 1.239 105 I HN 0.560 nan 8.210 nan 0.000 0.420 106 M N 5.136 124.762 119.600 0.043 0.000 2.249 106 M HA 0.395 4.875 4.480 0.000 0.000 0.351 106 M C -0.247 176.125 176.300 0.120 0.000 1.180 106 M CA -0.327 55.035 55.300 0.103 0.000 1.127 106 M CB 0.884 33.557 32.600 0.121 0.000 1.546 106 M HN 0.488 nan 8.290 nan 0.000 0.461 107 R N 3.331 123.919 120.500 0.148 0.000 2.248 107 R HA 0.345 4.685 4.340 0.000 0.000 0.337 107 R C -0.697 175.737 176.300 0.223 0.000 1.085 107 R CA -0.036 56.193 56.100 0.215 0.000 0.934 107 R CB 0.365 30.657 30.300 -0.013 0.000 1.034 107 R HN 0.720 nan 8.270 nan 0.000 0.465 108 A N 4.838 127.848 122.820 0.317 0.000 3.248 108 A HA 0.207 4.527 4.320 0.000 0.000 0.315 108 A C -1.055 176.764 177.584 0.391 0.000 0.974 108 A CA -0.567 51.628 52.037 0.264 0.000 0.939 108 A CB 0.235 19.313 19.000 0.129 0.000 1.061 108 A HN 0.571 nan 8.150 nan 0.000 0.481 109 Y N 0.614 120.980 120.300 0.111 0.000 2.569 109 Y HA 0.160 4.710 4.550 0.000 0.000 0.332 109 Y C 1.149 177.093 175.900 0.073 0.000 1.120 109 Y CA -0.071 58.087 58.100 0.097 0.000 1.416 109 Y CB 0.547 39.051 38.460 0.074 0.000 1.210 109 Y HN 0.481 nan 8.280 nan 0.000 0.528 110 L N 2.099 123.377 121.223 0.092 0.000 2.556 110 L HA 0.208 4.549 4.340 0.000 0.000 0.226 110 L C 0.008 176.801 176.870 -0.129 0.000 1.089 110 L CA 0.425 55.254 54.840 -0.019 0.000 0.864 110 L CB 0.207 42.222 42.059 -0.074 0.000 1.067 110 L HN 0.512 nan 8.230 nan 0.000 0.477 111 E N 0.838 120.977 120.200 -0.102 0.000 2.246 111 E HA 0.398 4.748 4.350 0.000 0.000 0.266 111 E C -1.014 175.542 176.600 -0.073 0.000 0.880 111 E CA -0.762 55.557 56.400 -0.135 0.000 0.762 111 E CB 2.020 31.654 29.700 -0.109 0.000 1.180 111 E HN -0.163 nan 8.360 nan 0.000 0.416 112 K N 3.075 123.406 120.400 -0.115 0.000 2.358 112 K HA 0.382 4.702 4.320 0.000 0.000 0.260 112 K C -2.542 174.040 176.600 -0.029 0.000 0.956 112 K CA -2.426 53.843 56.287 -0.031 0.000 0.834 112 K CB 1.756 34.241 32.500 -0.025 0.000 1.102 112 K HN 0.376 nan 8.250 nan 0.000 0.431 113 P HA 0.244 nan 4.420 nan 0.000 0.282 113 P C -0.485 176.821 177.300 0.011 0.000 1.262 113 P CA -0.526 62.568 63.100 -0.010 0.000 0.773 113 P CB 0.794 32.480 31.700 -0.023 0.000 0.879 114 R N 2.231 122.737 120.500 0.010 0.000 2.474 114 R HA 0.309 4.649 4.340 0.000 0.000 0.295 114 R C 1.533 177.846 176.300 0.022 0.000 0.980 114 R CA -0.610 55.507 56.100 0.028 0.000 0.934 114 R CB 0.095 30.416 30.300 0.036 0.000 1.101 114 R HN 0.410 nan 8.270 nan 0.000 0.469 115 T N 0.729 115.301 114.554 0.031 0.000 2.665 115 T HA -0.175 4.175 4.350 0.000 0.000 0.268 115 T C 1.261 175.973 174.700 0.019 0.000 1.035 115 T CA 2.611 64.726 62.100 0.025 0.000 1.151 115 T CB 0.178 69.065 68.868 0.032 0.000 0.862 115 T HN 0.792 nan 8.240 nan 0.000 0.438 116 T N -1.369 113.200 114.554 0.024 0.000 3.425 116 T HA 0.474 4.825 4.350 0.000 0.000 0.225 116 T C 0.299 175.013 174.700 0.024 0.000 0.992 116 T CA 0.208 62.320 62.100 0.020 0.000 1.174 116 T CB 0.008 68.889 68.868 0.021 0.000 1.240 116 T HN 0.315 nan 8.240 nan 0.000 0.350 117 V N -1.391 118.545 119.914 0.036 0.000 3.188 117 V HA 0.957 5.077 4.120 0.000 0.000 0.305 117 V C -0.131 176.007 176.094 0.073 0.000 1.232 117 V CA -0.265 62.064 62.300 0.049 0.000 1.043 117 V CB 1.057 32.908 31.823 0.047 0.000 1.068 117 V HN 1.460 nan 8.190 nan 0.000 0.439 118 G N -0.568 108.293 108.800 0.102 0.000 2.368 118 G HA2 0.266 4.226 3.960 0.000 0.000 0.302 118 G HA3 0.266 4.226 3.960 0.000 0.000 0.302 118 G C -1.776 173.248 174.900 0.207 0.000 1.329 118 G CA -0.349 44.839 45.100 0.147 0.000 0.935 118 G HN 1.899 nan 8.290 nan 0.000 0.590 119 W N 1.684 123.008 121.300 0.040 0.000 2.347 119 W HA 0.468 5.128 4.660 0.000 0.000 0.333 119 W C 1.232 177.782 176.519 0.052 0.000 1.383 119 W CA 0.370 57.738 57.345 0.039 0.000 1.283 119 W CB 0.582 30.040 29.460 -0.003 0.000 1.253 119 W HN 0.510 nan 8.180 nan 0.000 0.563 120 K N 4.791 124.959 120.400 -0.387 0.000 2.374 120 K HA 0.395 4.715 4.320 0.000 0.000 0.196 120 K C 0.750 176.899 176.600 -0.752 0.000 1.023 120 K CA 0.544 56.585 56.287 -0.410 0.000 1.103 120 K CB 0.282 32.660 32.500 -0.202 0.000 0.848 120 K HN 0.677 nan 8.250 nan 0.000 0.528 121 G N 0.462 108.237 108.800 -1.707 0.000 2.347 121 G HA2 -0.159 3.801 3.960 0.000 0.000 0.341 121 G HA3 -0.159 3.801 3.960 0.000 0.000 0.341 121 G C -0.298 174.038 174.900 -0.939 0.000 1.287 121 G CA -0.807 43.351 45.100 -1.570 0.000 0.984 121 G HN -0.030 nan 8.290 nan 0.000 0.526 122 L N 0.408 121.464 121.223 -0.278 0.000 2.046 122 L HA 0.196 4.536 4.340 0.000 0.000 0.208 122 L C 2.813 179.669 176.870 -0.023 0.000 1.077 122 L CA 2.244 57.130 54.840 0.077 0.000 0.747 122 L CB -0.676 41.447 42.059 0.106 0.000 0.896 122 L HN 0.625 nan 8.230 nan 0.000 0.432 123 I N -0.684 119.814 120.570 -0.119 0.000 2.142 123 I HA -0.320 3.850 4.170 0.000 0.000 0.240 123 I C 2.372 178.440 176.117 -0.081 0.000 1.078 123 I CA 1.732 62.959 61.300 -0.123 0.000 1.343 123 I CB -0.548 37.352 38.000 -0.166 0.000 1.046 123 I HN 0.434 nan 8.210 nan 0.000 0.405 124 N N 0.130 118.770 118.700 -0.100 0.000 2.223 124 N HA -0.190 4.550 4.740 0.000 0.000 0.185 124 N C 0.127 175.701 175.510 0.106 0.000 1.016 124 N CA 1.363 54.410 53.050 -0.004 0.000 0.863 124 N CB 0.254 38.716 38.487 -0.042 0.000 0.983 124 N HN 0.241 nan 8.380 nan 0.000 0.429 125 D N -1.122 119.311 120.400 0.056 0.000 3.118 125 D HA 0.175 4.815 4.640 0.000 0.000 0.259 125 D C -1.939 174.503 176.300 0.237 0.000 1.292 125 D CA -1.232 52.821 54.000 0.088 0.000 0.784 125 D CB 0.936 41.750 40.800 0.023 0.000 1.413 125 D HN 0.032 nan 8.370 nan 0.000 0.583 126 P HA -0.161 nan 4.420 nan 0.000 0.217 126 P C 0.344 177.716 177.300 0.120 0.000 1.148 126 P CA 1.153 64.343 63.100 0.150 0.000 0.834 126 P CB 0.433 32.172 31.700 0.063 0.000 0.783 127 D N -0.386 120.044 120.400 0.050 0.000 2.339 127 D HA 0.034 4.674 4.640 0.000 0.000 0.217 127 D C 0.968 177.227 176.300 -0.069 0.000 1.050 127 D CA 0.304 54.297 54.000 -0.013 0.000 0.856 127 D CB 0.025 40.803 40.800 -0.038 0.000 0.922 127 D HN 0.087 nan 8.370 nan 0.000 0.518 128 V N 0.883 120.773 119.914 -0.041 0.000 5.043 128 V HA -0.303 3.817 4.120 0.000 0.000 0.267 128 V C -0.114 175.861 176.094 -0.199 0.000 0.597 128 V CA 1.322 63.488 62.300 -0.223 0.000 0.703 128 V CB -2.711 28.743 31.823 -0.615 0.000 0.558 128 V HN 0.446 nan 8.190 nan 0.000 1.038 129 N N -0.324 118.275 118.700 -0.169 0.000 2.466 129 N HA 0.157 4.897 4.740 0.000 0.000 0.272 129 N C 0.178 175.559 175.510 -0.216 0.000 1.455 129 N CA -0.013 52.944 53.050 -0.157 0.000 0.875 129 N CB -0.221 38.197 38.487 -0.114 0.000 1.372 129 N HN 0.686 nan 8.380 nan 0.000 0.492 130 N N 0.471 118.946 118.700 -0.374 0.000 2.716 130 N HA -0.175 4.566 4.740 0.000 0.000 0.250 130 N C 0.303 175.406 175.510 -0.679 0.000 1.033 130 N CA 1.518 54.142 53.050 -0.711 0.000 0.727 130 N CB -1.330 37.073 38.487 -0.139 0.000 0.950 130 N HN 0.759 nan 8.380 nan 0.000 0.541 131 T N -4.496 109.695 114.554 -0.605 0.000 3.015 131 T HA 0.166 4.516 4.350 0.000 0.000 0.250 131 T C 0.699 175.355 174.700 -0.074 0.000 1.057 131 T CA 0.053 62.027 62.100 -0.210 0.000 1.066 131 T CB -0.142 68.662 68.868 -0.106 0.000 0.959 131 T HN 0.201 nan 8.240 nan 0.000 0.488 132 F N 1.883 121.857 119.950 0.039 0.000 2.969 132 F HA -0.131 4.396 4.527 0.000 0.000 0.273 132 F C 0.345 176.150 175.800 0.007 0.000 0.986 132 F CA -0.241 57.772 58.000 0.022 0.000 0.926 132 F CB -2.639 36.366 39.000 0.007 0.000 0.887 132 F HN 0.292 nan 8.300 nan 0.000 0.816 133 N N 1.945 120.696 118.700 0.086 0.000 2.807 133 N HA 0.231 4.971 4.740 0.000 0.000 0.259 133 N C 1.193 176.726 175.510 0.039 0.000 1.149 133 N CA 0.041 53.126 53.050 0.058 0.000 1.042 133 N CB -0.004 38.498 38.487 0.026 0.000 1.367 133 N HN 0.553 nan 8.380 nan 0.000 0.516 134 I N 1.168 121.765 120.570 0.045 0.000 2.208 134 I HA -0.304 3.866 4.170 0.000 0.000 0.245 134 I C 1.943 178.025 176.117 -0.059 0.000 1.097 134 I CA 0.656 61.950 61.300 -0.010 0.000 1.363 134 I CB -0.104 37.887 38.000 -0.015 0.000 1.051 134 I HN 0.452 nan 8.210 nan 0.000 0.413 135 N N 1.123 119.802 118.700 -0.034 0.000 2.036 135 N HA -0.261 4.479 4.740 0.000 0.000 0.195 135 N C 1.878 177.360 175.510 -0.046 0.000 1.037 135 N CA 1.527 54.551 53.050 -0.044 0.000 0.855 135 N CB -0.307 38.178 38.487 -0.003 0.000 1.033 135 N HN 0.393 nan 8.380 nan 0.000 0.423 136 K N 0.678 121.065 120.400 -0.022 0.000 2.097 136 K HA -0.079 4.241 4.320 0.000 0.000 0.206 136 K C 2.043 178.624 176.600 -0.032 0.000 1.049 136 K CA 1.357 57.634 56.287 -0.017 0.000 0.933 136 K CB -0.306 32.194 32.500 -0.001 0.000 0.717 136 K HN 0.133 nan 8.250 nan 0.000 0.442 137 G N 1.475 110.252 108.800 -0.039 0.000 2.418 137 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 137 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 137 G C 1.483 176.316 174.900 -0.112 0.000 1.158 137 G CA 0.720 45.789 45.100 -0.053 0.000 0.771 137 G HN 0.220 nan 8.290 nan 0.000 0.545 138 L N -0.127 121.000 121.223 -0.159 0.000 2.056 138 L HA -0.122 4.218 4.340 0.000 0.000 0.207 138 L C 3.212 179.993 176.870 -0.149 0.000 1.078 138 L CA 1.196 55.895 54.840 -0.235 0.000 0.749 138 L CB -0.439 41.394 42.059 -0.377 0.000 0.901 138 L HN 0.301 nan 8.230 nan 0.000 0.433 139 Q N -0.609 119.139 119.800 -0.086 0.000 2.050 139 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 139 Q C 2.419 178.392 176.000 -0.044 0.000 0.980 139 Q CA 1.871 57.649 55.803 -0.042 0.000 0.840 139 Q CB -0.217 28.511 28.738 -0.017 0.000 0.898 139 Q HN 0.422 nan 8.270 nan 0.000 0.424 140 S N 1.105 116.778 115.700 -0.044 0.000 2.353 140 S HA -0.224 4.246 4.470 0.000 0.000 0.222 140 S C 2.145 176.709 174.600 -0.060 0.000 1.035 140 S CA 1.150 59.333 58.200 -0.030 0.000 1.025 140 S CB -0.490 62.704 63.200 -0.010 0.000 0.902 140 S HN 0.523 nan 8.310 nan 0.000 0.440 141 A N 1.798 124.538 122.820 -0.133 0.000 1.873 141 A HA -0.207 4.113 4.320 0.000 0.000 0.218 141 A C 2.123 179.490 177.584 -0.362 0.000 1.193 141 A CA 1.999 53.866 52.037 -0.283 0.000 0.629 141 A CB -0.659 18.105 19.000 -0.394 0.000 0.826 141 A HN 0.454 nan 8.150 nan 0.000 0.447 142 R N -1.149 119.204 120.500 -0.245 0.000 2.073 142 R HA -0.199 4.141 4.340 0.000 0.000 0.234 142 R C 2.452 178.761 176.300 0.014 0.000 1.134 142 R CA 1.840 57.864 56.100 -0.126 0.000 0.952 142 R CB -0.286 29.991 30.300 -0.038 0.000 0.850 142 R HN 0.549 nan 8.270 nan 0.000 0.433 143 Q N 0.731 120.536 119.800 0.009 0.000 2.096 143 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 143 Q C 1.958 178.008 176.000 0.083 0.000 0.982 143 Q CA 1.767 57.596 55.803 0.044 0.000 0.850 143 Q CB -0.436 28.317 28.738 0.026 0.000 0.901 143 Q HN 0.381 nan 8.270 nan 0.000 0.422 144 L N -0.532 120.743 121.223 0.087 0.000 2.012 144 L HA -0.136 4.204 4.340 0.000 0.000 0.210 144 L C 1.906 178.948 176.870 0.287 0.000 1.073 144 L CA 1.858 56.792 54.840 0.156 0.000 0.748 144 L CB -0.863 41.293 42.059 0.161 0.000 0.891 144 L HN 0.223 nan 8.230 nan 0.000 0.431 145 F N -0.630 119.330 119.950 0.016 0.000 2.126 145 F HA -0.170 4.357 4.527 0.000 0.000 0.299 145 F C 2.516 178.325 175.800 0.015 0.000 1.096 145 F CA 1.448 59.457 58.000 0.014 0.000 1.255 145 F CB -1.292 37.715 39.000 0.011 0.000 0.997 145 F HN -0.053 nan 8.300 nan 0.000 0.479 146 V N 0.199 120.245 119.914 0.219 0.000 2.307 146 V HA -0.286 3.834 4.120 0.000 0.000 0.245 146 V C 2.203 178.348 176.094 0.084 0.000 1.045 146 V CA 1.856 64.228 62.300 0.121 0.000 1.024 146 V CB -0.734 31.145 31.823 0.093 0.000 0.651 146 V HN 0.255 nan 8.190 nan 0.000 0.449 147 N N 0.307 119.059 118.700 0.086 0.000 2.094 147 N HA -0.156 4.584 4.740 0.000 0.000 0.191 147 N C 1.711 177.248 175.510 0.046 0.000 1.023 147 N CA 1.549 54.634 53.050 0.059 0.000 0.857 147 N CB -0.466 38.056 38.487 0.060 0.000 1.013 147 N HN 0.408 nan 8.380 nan 0.000 0.426 148 L N 0.073 121.329 121.223 0.055 0.000 2.007 148 L HA -0.087 4.253 4.340 0.000 0.000 0.205 148 L C 2.379 179.250 176.870 0.001 0.000 1.073 148 L CA 1.573 56.428 54.840 0.025 0.000 0.744 148 L CB -1.075 40.993 42.059 0.015 0.000 0.898 148 L HN 0.288 nan 8.230 nan 0.000 0.435 149 T N -3.743 110.806 114.554 -0.007 0.000 3.007 149 T HA -0.187 4.163 4.350 0.000 0.000 0.270 149 T C 1.477 176.178 174.700 0.002 0.000 1.107 149 T CA 1.328 63.419 62.100 -0.016 0.000 1.118 149 T CB -0.709 68.145 68.868 -0.023 0.000 0.889 149 T HN 0.355 nan 8.240 nan 0.000 0.506 150 N N 1.234 119.942 118.700 0.015 0.000 2.381 150 N HA 0.007 4.747 4.740 0.000 0.000 0.182 150 N C 1.565 177.079 175.510 0.007 0.000 1.025 150 N CA 0.986 54.045 53.050 0.015 0.000 0.888 150 N CB -0.173 38.327 38.487 0.022 0.000 0.965 150 N HN 0.752 nan 8.380 nan 0.000 0.438 151 I N -3.577 116.994 120.570 0.002 0.000 3.858 151 I HA 0.418 4.588 4.170 0.000 0.000 0.325 151 I C 0.826 176.937 176.117 -0.009 0.000 1.403 151 I CA -0.013 61.284 61.300 -0.005 0.000 1.169 151 I CB 0.092 38.086 38.000 -0.011 0.000 1.077 151 I HN -0.038 nan 8.210 nan 0.000 0.403 152 G N 1.970 110.766 108.800 -0.007 0.000 2.148 152 G HA2 -0.285 3.676 3.960 0.000 0.000 0.254 152 G HA3 -0.285 3.676 3.960 0.000 0.000 0.254 152 G C -0.264 174.628 174.900 -0.013 0.000 0.981 152 G CA 0.301 45.395 45.100 -0.009 0.000 0.670 152 G HN 0.440 nan 8.290 nan 0.000 0.528 153 L N 1.702 122.915 121.223 -0.017 0.000 2.262 153 L HA 0.687 5.027 4.340 0.000 0.000 0.288 153 L C -2.072 174.778 176.870 -0.033 0.000 1.035 153 L CA -2.724 52.104 54.840 -0.019 0.000 0.820 153 L CB 1.037 43.088 42.059 -0.013 0.000 1.204 153 L HN -0.134 nan 8.230 nan 0.000 0.424 154 P HA 0.267 nan 4.420 nan 0.000 0.271 154 P C -0.883 176.372 177.300 -0.073 0.000 1.218 154 P CA 0.077 63.143 63.100 -0.057 0.000 0.780 154 P CB 0.609 32.286 31.700 -0.037 0.000 0.901 155 I N -0.892 119.590 120.570 -0.146 0.000 2.846 155 I HA 0.941 5.111 4.170 0.000 0.000 0.307 155 I C -0.100 175.902 176.117 -0.192 0.000 1.053 155 I CA -1.002 60.185 61.300 -0.188 0.000 1.050 155 I CB 2.580 40.346 38.000 -0.390 0.000 1.239 155 I HN 0.333 nan 8.210 nan 0.000 0.439 156 G N 1.075 109.832 108.800 -0.071 0.000 2.660 156 G HA2 0.652 4.613 3.960 0.000 0.000 0.294 156 G HA3 0.652 4.613 3.960 0.000 0.000 0.294 156 G C -1.775 173.115 174.900 -0.017 0.000 1.369 156 G CA -0.596 44.521 45.100 0.029 0.000 0.912 156 G HN 0.788 nan 8.290 nan 0.000 0.479 157 S N -0.968 114.576 115.700 -0.261 0.000 2.596 157 S HA 0.515 4.985 4.470 0.000 0.000 0.270 157 S C -1.322 172.789 174.600 -0.815 0.000 1.155 157 S CA -0.645 57.179 58.200 -0.627 0.000 0.827 157 S CB 1.913 64.993 63.200 -0.201 0.000 1.130 157 S HN 0.733 nan 8.310 nan 0.000 0.467 158 E N 2.266 121.799 120.200 -1.113 0.000 2.289 158 E HA 0.235 4.585 4.350 0.000 0.000 0.278 158 E C -0.543 175.874 176.600 -0.305 0.000 1.032 158 E CA -0.475 55.585 56.400 -0.566 0.000 0.854 158 E CB 0.482 29.987 29.700 -0.325 0.000 1.046 158 E HN 0.520 nan 8.360 nan 0.000 0.409 159 M N 6.634 126.110 119.600 -0.206 0.000 2.664 159 M HA 0.071 4.551 4.480 0.000 0.000 0.332 159 M C 0.367 176.678 176.300 0.018 0.000 1.354 159 M CA -0.067 55.183 55.300 -0.083 0.000 1.399 159 M CB 0.152 32.715 32.600 -0.062 0.000 1.224 159 M HN 0.626 nan 8.290 nan 0.000 0.479 160 L N 1.531 122.759 121.223 0.009 0.000 2.189 160 L HA 0.251 4.591 4.340 0.000 0.000 0.199 160 L C 0.779 177.745 176.870 0.161 0.000 1.074 160 L CA 1.561 56.461 54.840 0.101 0.000 0.783 160 L CB -0.085 41.977 42.059 0.004 0.000 0.955 160 L HN 0.465 nan 8.230 nan 0.000 0.460 161 D N -0.644 119.772 120.400 0.027 0.000 2.350 161 D HA 0.026 4.667 4.640 0.000 0.000 0.249 161 D C 0.761 177.028 176.300 -0.054 0.000 1.119 161 D CA 0.727 54.720 54.000 -0.011 0.000 0.886 161 D CB 1.640 42.423 40.800 -0.029 0.000 1.195 161 D HN 0.389 nan 8.370 nan 0.000 0.437 162 T N 0.873 115.366 114.554 -0.101 0.000 3.107 162 T HA 0.148 4.498 4.350 0.000 0.000 0.249 162 T C 1.839 176.520 174.700 -0.032 0.000 1.096 162 T CA 0.077 62.098 62.100 -0.132 0.000 1.012 162 T CB 0.031 68.769 68.868 -0.217 0.000 0.977 162 T HN 0.431 nan 8.240 nan 0.000 0.527 163 I N 1.527 122.103 120.570 0.011 0.000 3.300 163 I HA 0.011 4.181 4.170 0.000 0.000 0.279 163 I C 2.733 178.950 176.117 0.166 0.000 1.172 163 I CA 0.725 62.074 61.300 0.081 0.000 1.431 163 I CB -0.058 38.000 38.000 0.095 0.000 1.240 163 I HN 0.322 nan 8.210 nan 0.000 0.453 164 S N 1.636 117.400 115.700 0.106 0.000 2.419 164 S HA -0.053 4.417 4.470 0.000 0.000 0.235 164 S C -0.546 174.162 174.600 0.179 0.000 1.019 164 S CA 0.769 59.043 58.200 0.123 0.000 0.982 164 S CB -1.731 61.443 63.200 -0.044 0.000 0.789 164 S HN 0.206 nan 8.310 nan 0.000 0.490 165 P HA -0.101 nan 4.420 nan 0.000 0.216 165 P C 1.695 179.076 177.300 0.135 0.000 1.150 165 P CA 1.181 64.357 63.100 0.127 0.000 0.843 165 P CB -0.157 31.598 31.700 0.093 0.000 0.787 166 Q N -1.734 118.127 119.800 0.102 0.000 2.197 166 Q HA -0.184 4.156 4.340 0.000 0.000 0.207 166 Q C 1.686 177.649 176.000 -0.062 0.000 0.984 166 Q CA 1.614 57.404 55.803 -0.021 0.000 0.869 166 Q CB -0.686 27.970 28.738 -0.138 0.000 0.906 166 Q HN 0.484 nan 8.270 nan 0.000 0.426 167 Y N -1.126 119.171 120.300 -0.004 0.000 2.517 167 Y HA 0.064 4.614 4.550 0.000 0.000 0.281 167 Y C 1.778 177.671 175.900 -0.011 0.000 1.125 167 Y CA 0.465 58.555 58.100 -0.016 0.000 1.283 167 Y CB 0.427 38.859 38.460 -0.046 0.000 1.042 167 Y HN -0.020 nan 8.280 nan 0.000 0.547 168 L N -2.313 119.012 121.223 0.170 0.000 3.128 168 L HA 0.353 4.693 4.340 0.000 0.000 0.277 168 L C 2.208 179.232 176.870 0.257 0.000 1.171 168 L CA 0.423 55.367 54.840 0.173 0.000 1.008 168 L CB -0.199 41.882 42.059 0.037 0.000 1.442 168 L HN -0.020 nan 8.230 nan 0.000 0.584 169 A N 1.392 124.349 122.820 0.228 0.000 1.958 169 A HA -0.281 4.040 4.320 0.000 0.000 0.221 169 A C 1.837 179.576 177.584 0.258 0.000 1.178 169 A CA 2.290 54.507 52.037 0.300 0.000 0.642 169 A CB -0.617 18.533 19.000 0.249 0.000 0.816 169 A HN 0.636 nan 8.150 nan 0.000 0.453 170 D N -0.605 119.900 120.400 0.176 0.000 2.378 170 D HA 0.002 4.642 4.640 0.000 0.000 0.227 170 D C 1.115 177.486 176.300 0.119 0.000 1.012 170 D CA 0.610 54.691 54.000 0.136 0.000 0.905 170 D CB -0.211 40.647 40.800 0.096 0.000 0.895 170 D HN 0.537 nan 8.370 nan 0.000 0.532 171 L N -0.213 121.091 121.223 0.135 0.000 3.039 171 L HA 0.211 4.551 4.340 0.000 0.000 0.269 171 L C 0.172 176.987 176.870 -0.092 0.000 1.169 171 L CA -0.188 54.696 54.840 0.073 0.000 0.986 171 L CB 1.340 43.520 42.059 0.203 0.000 1.377 171 L HN -0.201 nan 8.230 nan 0.000 0.575 172 V N -0.294 119.546 119.914 -0.124 0.000 2.509 172 V HA 0.207 4.328 4.120 0.000 0.000 0.284 172 V C 0.954 176.756 176.094 -0.486 0.000 1.047 172 V CA 0.208 62.253 62.300 -0.424 0.000 0.952 172 V CB 1.721 33.164 31.823 -0.633 0.000 0.988 172 V HN 0.121 nan 8.190 nan 0.000 0.469 173 S N 3.046 118.502 115.700 -0.406 0.000 2.506 173 S HA 0.320 4.790 4.470 0.000 0.000 0.219 173 S C -0.178 174.361 174.600 -0.100 0.000 1.031 173 S CA 0.099 58.190 58.200 -0.181 0.000 0.911 173 S CB 0.259 63.424 63.200 -0.058 0.000 0.812 173 S HN 0.638 nan 8.310 nan 0.000 0.497 174 F N 0.625 120.322 119.950 -0.421 0.000 2.601 174 F HA 0.695 5.222 4.527 0.000 0.000 0.309 174 F C -0.652 174.976 175.800 -0.287 0.000 1.089 174 F CA -0.656 57.235 58.000 -0.182 0.000 0.940 174 F CB 1.136 40.127 39.000 -0.015 0.000 1.273 174 F HN -0.059 nan 8.300 nan 0.000 0.450 175 G N 2.660 110.761 108.800 -1.166 0.000 2.617 175 G HA2 0.729 4.689 3.960 0.000 0.000 0.306 175 G HA3 0.729 4.689 3.960 0.000 0.000 0.306 175 G C -2.029 172.052 174.900 -1.366 0.000 1.360 175 G CA -0.593 43.942 45.100 -0.942 0.000 0.983 175 G HN 0.998 nan 8.290 nan 0.000 0.496 176 A N 2.225 124.480 122.820 -0.941 0.000 2.337 176 A HA 0.773 5.093 4.320 0.000 0.000 0.329 176 A C -0.596 176.772 177.584 -0.361 0.000 1.146 176 A CA -0.621 51.096 52.037 -0.532 0.000 0.800 176 A CB 1.013 19.978 19.000 -0.058 0.000 1.220 176 A HN 0.546 nan 8.150 nan 0.000 0.472 177 I N 2.759 123.114 120.570 -0.359 0.000 2.355 177 I HA 0.294 4.464 4.170 0.000 0.000 0.288 177 I C 1.193 177.250 176.117 -0.100 0.000 0.999 177 I CA -0.212 60.945 61.300 -0.237 0.000 1.163 177 I CB 0.476 38.295 38.000 -0.303 0.000 1.316 177 I HN 0.817 nan 8.210 nan 0.000 0.454 178 G N 4.193 112.934 108.800 -0.099 0.000 2.647 178 G HA2 0.179 4.139 3.960 0.000 0.000 0.234 178 G HA3 0.179 4.139 3.960 0.000 0.000 0.234 178 G C 1.028 175.901 174.900 -0.046 0.000 1.252 178 G CA 0.273 45.331 45.100 -0.071 0.000 0.846 178 G HN 0.805 nan 8.290 nan 0.000 0.589 179 A N 1.109 123.906 122.820 -0.038 0.000 2.019 179 A HA -0.068 4.252 4.320 0.000 0.000 0.219 179 A C 2.355 179.921 177.584 -0.031 0.000 1.164 179 A CA 1.349 53.377 52.037 -0.014 0.000 0.644 179 A CB -0.171 18.821 19.000 -0.013 0.000 0.805 179 A HN 0.678 nan 8.150 nan 0.000 0.449 180 R N -0.639 119.827 120.500 -0.058 0.000 2.313 180 R HA 0.017 4.357 4.340 0.000 0.000 0.199 180 R C 0.883 177.113 176.300 -0.116 0.000 0.958 180 R CA 1.264 57.323 56.100 -0.069 0.000 1.047 180 R CB -0.033 30.231 30.300 -0.061 0.000 0.955 180 R HN 0.666 nan 8.270 nan 0.000 0.481 181 T N -5.581 108.875 114.554 -0.164 0.000 3.087 181 T HA 0.097 4.447 4.350 0.000 0.000 0.283 181 T C 1.431 176.052 174.700 -0.132 0.000 0.956 181 T CA -0.257 61.669 62.100 -0.291 0.000 0.894 181 T CB 0.586 68.979 68.868 -0.792 0.000 1.160 181 T HN -0.179 nan 8.240 nan 0.000 0.532 182 T N 2.615 117.162 114.554 -0.010 0.000 2.803 182 T HA -0.075 4.275 4.350 0.000 0.000 0.269 182 T C 1.629 176.309 174.700 -0.034 0.000 1.052 182 T CA 1.492 63.652 62.100 0.100 0.000 1.136 182 T CB -0.220 68.710 68.868 0.102 0.000 0.864 182 T HN 0.522 nan 8.240 nan 0.000 0.467 183 E N 0.697 120.869 120.200 -0.047 0.000 2.371 183 E HA 0.069 4.419 4.350 0.000 0.000 0.194 183 E C 0.806 177.382 176.600 -0.041 0.000 1.012 183 E CA -0.186 56.179 56.400 -0.059 0.000 0.860 183 E CB 0.168 29.841 29.700 -0.045 0.000 0.811 183 E HN 0.188 nan 8.360 nan 0.000 0.502 184 S N 1.071 116.761 115.700 -0.016 0.000 2.481 184 S HA -0.055 4.415 4.470 0.000 0.000 0.282 184 S C 0.952 175.569 174.600 0.028 0.000 1.243 184 S CA -0.156 58.064 58.200 0.033 0.000 1.078 184 S CB 1.031 64.305 63.200 0.123 0.000 0.916 184 S HN 0.241 nan 8.310 nan 0.000 0.495 185 Q N 4.525 124.307 119.800 -0.028 0.000 2.181 185 Q HA -0.109 4.231 4.340 0.000 0.000 0.205 185 Q C 1.518 177.421 176.000 -0.162 0.000 0.980 185 Q CA 1.640 57.388 55.803 -0.091 0.000 0.862 185 Q CB -0.158 28.532 28.738 -0.081 0.000 0.905 185 Q HN 0.919 nan 8.270 nan 0.000 0.429 186 L N -0.633 120.512 121.223 -0.129 0.000 2.141 186 L HA -0.175 4.165 4.340 0.000 0.000 0.209 186 L C 1.863 178.523 176.870 -0.350 0.000 1.094 186 L CA 1.242 55.917 54.840 -0.275 0.000 0.763 186 L CB -0.448 41.477 42.059 -0.223 0.000 0.908 186 L HN 0.356 nan 8.230 nan 0.000 0.437 187 H N -0.755 118.229 119.070 -0.144 0.000 2.512 187 H HA 0.037 4.593 4.556 0.000 0.000 0.279 187 H C 2.287 177.603 175.328 -0.020 0.000 0.999 187 H CA 0.616 56.617 56.048 -0.079 0.000 1.283 187 H CB 0.140 29.903 29.762 0.001 0.000 1.421 187 H HN 0.131 nan 8.280 nan 0.000 0.554 188 R N 0.401 120.920 120.500 0.033 0.000 2.115 188 R HA -0.061 4.279 4.340 0.000 0.000 0.226 188 R C 1.688 177.867 176.300 -0.202 0.000 1.100 188 R CA 1.183 57.287 56.100 0.007 0.000 0.980 188 R CB 0.093 30.328 30.300 -0.108 0.000 0.875 188 R HN 0.487 nan 8.270 nan 0.000 0.445 189 E N 0.639 120.563 120.200 -0.460 0.000 2.072 189 E HA -0.173 4.178 4.350 0.000 0.000 0.190 189 E C 1.904 178.279 176.600 -0.376 0.000 0.982 189 E CA 0.735 56.738 56.400 -0.660 0.000 0.803 189 E CB -0.062 28.981 29.700 -1.095 0.000 0.755 189 E HN 0.093 nan 8.360 nan 0.000 0.453 190 L N 1.317 122.312 121.223 -0.380 0.000 1.989 190 L HA -0.163 4.177 4.340 0.000 0.000 0.211 190 L C 2.276 179.093 176.870 -0.088 0.000 1.071 190 L CA 2.205 56.923 54.840 -0.204 0.000 0.749 190 L CB -0.644 41.266 42.059 -0.248 0.000 0.890 190 L HN 0.046 nan 8.230 nan 0.000 0.431 191 A N -0.758 122.024 122.820 -0.063 0.000 1.978 191 A HA -0.229 4.092 4.320 0.000 0.000 0.220 191 A C 2.456 180.037 177.584 -0.004 0.000 1.170 191 A CA 1.994 54.000 52.037 -0.052 0.000 0.636 191 A CB -1.224 17.794 19.000 0.030 0.000 0.810 191 A HN 0.718 nan 8.150 nan 0.000 0.448 192 S N -1.086 114.661 115.700 0.078 0.000 2.469 192 S HA 0.112 4.582 4.470 0.000 0.000 0.238 192 S C 1.462 176.107 174.600 0.076 0.000 0.998 192 S CA 1.237 59.524 58.200 0.146 0.000 0.957 192 S CB -0.409 63.018 63.200 0.378 0.000 0.764 192 S HN 0.760 nan 8.310 nan 0.000 0.514 193 G N 0.271 109.094 108.800 0.039 0.000 3.377 193 G HA2 0.448 4.409 3.960 0.000 0.000 0.257 193 G HA3 0.448 4.409 3.960 0.000 0.000 0.257 193 G C 0.020 174.843 174.900 -0.128 0.000 1.038 193 G CA -0.510 44.584 45.100 -0.010 0.000 0.809 193 G HN 0.424 nan 8.290 nan 0.000 0.526 194 L N 1.436 122.513 121.223 -0.243 0.000 2.305 194 L HA 0.253 4.593 4.340 0.000 0.000 0.281 194 L C 0.632 177.132 176.870 -0.617 0.000 1.085 194 L CA -0.379 54.126 54.840 -0.558 0.000 0.813 194 L CB 1.776 43.360 42.059 -0.791 0.000 1.157 194 L HN -0.049 nan 8.230 nan 0.000 0.436 195 S N 4.050 119.371 115.700 -0.632 0.000 2.815 195 S HA 0.298 4.768 4.470 0.000 0.000 0.254 195 S C -0.590 173.946 174.600 -0.106 0.000 1.197 195 S CA -0.236 57.798 58.200 -0.276 0.000 1.216 195 S CB -0.930 62.227 63.200 -0.071 0.000 0.871 195 S HN 0.448 nan 8.310 nan 0.000 0.473 196 F N -2.675 117.319 119.950 0.074 0.000 2.807 196 F HA 0.573 5.100 4.527 0.000 0.000 0.316 196 F C -3.528 172.353 175.800 0.135 0.000 1.162 196 F CA -3.138 54.924 58.000 0.104 0.000 0.910 196 F CB -0.150 38.890 39.000 0.066 0.000 1.314 196 F HN -0.288 nan 8.300 nan 0.000 0.454 197 P HA 0.288 nan 4.420 nan 0.000 0.266 197 P C -1.020 176.525 177.300 0.409 0.000 1.195 197 P CA -0.104 63.292 63.100 0.494 0.000 0.768 197 P CB 0.948 32.978 31.700 0.550 0.000 0.838 198 V N 3.241 123.259 119.914 0.174 0.000 2.483 198 V HA 0.594 4.715 4.120 0.000 0.000 0.297 198 V C 0.583 176.325 176.094 -0.585 0.000 1.027 198 V CA -0.502 61.653 62.300 -0.243 0.000 0.855 198 V CB 1.857 33.476 31.823 -0.339 0.000 0.995 198 V HN 0.689 nan 8.190 nan 0.000 0.424 199 G N 3.423 111.794 108.800 -0.715 0.000 2.335 199 G HA2 0.626 4.586 3.960 0.000 0.000 0.316 199 G HA3 0.626 4.586 3.960 0.000 0.000 0.316 199 G C -1.151 173.433 174.900 -0.526 0.000 1.129 199 G CA -0.251 44.295 45.100 -0.922 0.000 0.899 199 G HN 0.404 nan 8.290 nan 0.000 0.448 200 F N 2.770 122.565 119.950 -0.259 0.000 2.385 200 F HA 0.364 4.892 4.527 0.000 0.000 0.360 200 F C 0.835 176.606 175.800 -0.049 0.000 1.122 200 F CA -0.855 57.077 58.000 -0.114 0.000 1.090 200 F CB 1.699 40.652 39.000 -0.079 0.000 1.150 200 F HN 0.070 nan 8.300 nan 0.000 0.472 201 K N 3.768 124.254 120.400 0.143 0.000 2.295 201 K HA 0.073 4.394 4.320 0.000 0.000 0.270 201 K C 0.346 177.009 176.600 0.105 0.000 1.011 201 K CA -0.266 56.085 56.287 0.106 0.000 0.953 201 K CB 0.426 32.957 32.500 0.051 0.000 0.956 201 K HN 0.741 nan 8.250 nan 0.000 0.477 202 N N -0.169 118.585 118.700 0.090 0.000 2.326 202 N HA 0.036 4.776 4.740 0.000 0.000 0.239 202 N C 0.458 175.995 175.510 0.045 0.000 1.301 202 N CA -0.376 52.714 53.050 0.067 0.000 0.909 202 N CB 0.310 38.838 38.487 0.068 0.000 1.156 202 N HN 0.437 nan 8.380 nan 0.000 0.462 203 G N -0.995 107.822 108.800 0.028 0.000 2.614 203 G HA2 0.071 4.032 3.960 0.000 0.000 0.239 203 G HA3 0.071 4.032 3.960 0.000 0.000 0.239 203 G C 1.284 176.197 174.900 0.021 0.000 1.240 203 G CA 0.039 45.148 45.100 0.016 0.000 0.842 203 G HN 0.730 nan 8.290 nan 0.000 0.584 204 T N -1.511 113.052 114.554 0.015 0.000 2.977 204 T HA -0.162 4.189 4.350 0.000 0.000 0.271 204 T C 1.595 176.310 174.700 0.025 0.000 1.105 204 T CA 1.539 63.652 62.100 0.022 0.000 1.116 204 T CB -0.110 68.767 68.868 0.016 0.000 0.878 204 T HN 0.613 nan 8.240 nan 0.000 0.509 205 D N 1.460 121.871 120.400 0.019 0.000 2.363 205 D HA 0.122 4.762 4.640 0.000 0.000 0.220 205 D C 1.716 178.028 176.300 0.021 0.000 0.994 205 D CA 0.805 54.816 54.000 0.017 0.000 0.890 205 D CB -0.838 39.968 40.800 0.010 0.000 0.906 205 D HN 0.622 nan 8.370 nan 0.000 0.530 206 G N -0.033 108.784 108.800 0.028 0.000 2.175 206 G HA2 -0.232 3.729 3.960 0.000 0.000 0.244 206 G HA3 -0.232 3.729 3.960 0.000 0.000 0.244 206 G C 0.409 175.327 174.900 0.029 0.000 0.982 206 G CA 0.492 45.612 45.100 0.033 0.000 0.641 206 G HN 0.788 nan 8.290 nan 0.000 0.527 207 T N -1.563 113.005 114.554 0.023 0.000 2.943 207 T HA 0.724 5.074 4.350 0.000 0.000 0.284 207 T C 1.094 175.809 174.700 0.025 0.000 1.015 207 T CA -0.676 61.436 62.100 0.021 0.000 1.042 207 T CB 1.857 70.732 68.868 0.012 0.000 1.055 207 T HN 0.069 nan 8.240 nan 0.000 0.500 208 L N 1.493 122.732 121.223 0.026 0.000 2.375 208 L HA 0.228 4.568 4.340 0.000 0.000 0.215 208 L C 2.111 178.990 176.870 0.015 0.000 1.108 208 L CA 0.737 55.596 54.840 0.031 0.000 0.830 208 L CB -1.827 40.257 42.059 0.042 0.000 0.959 208 L HN 0.656 nan 8.230 nan 0.000 0.457 209 N N 0.327 119.030 118.700 0.006 0.000 2.049 209 N HA -0.239 4.501 4.740 0.000 0.000 0.198 209 N C 1.937 177.430 175.510 -0.029 0.000 1.030 209 N CA 2.177 55.222 53.050 -0.008 0.000 0.870 209 N CB -0.763 37.719 38.487 -0.008 0.000 1.045 209 N HN 0.342 nan 8.380 nan 0.000 0.434 210 V N -2.046 117.847 119.914 -0.034 0.000 2.392 210 V HA -0.086 4.034 4.120 0.000 0.000 0.249 210 V C 2.065 178.089 176.094 -0.116 0.000 1.059 210 V CA 1.850 64.110 62.300 -0.067 0.000 1.051 210 V CB -1.243 30.549 31.823 -0.051 0.000 0.658 210 V HN 0.339 nan 8.190 nan 0.000 0.455 211 A N 0.194 122.973 122.820 -0.068 0.000 1.929 211 A HA 0.006 4.326 4.320 0.000 0.000 0.216 211 A C 2.361 179.883 177.584 -0.104 0.000 1.176 211 A CA 1.780 53.772 52.037 -0.075 0.000 0.628 211 A CB -0.725 18.309 19.000 0.056 0.000 0.816 211 A HN 0.427 nan 8.150 nan 0.000 0.444 212 V N 0.874 120.763 119.914 -0.043 0.000 2.295 212 V HA -0.253 3.867 4.120 0.000 0.000 0.246 212 V C 2.156 178.211 176.094 -0.065 0.000 1.049 212 V CA 2.350 64.638 62.300 -0.021 0.000 1.024 212 V CB -0.790 31.036 31.823 0.004 0.000 0.648 212 V HN 0.505 nan 8.190 nan 0.000 0.447 213 D N 0.443 120.788 120.400 -0.093 0.000 2.117 213 D HA -0.126 4.514 4.640 0.000 0.000 0.197 213 D C 2.220 178.409 176.300 -0.185 0.000 0.987 213 D CA 1.638 55.576 54.000 -0.102 0.000 0.829 213 D CB -0.367 40.378 40.800 -0.092 0.000 0.961 213 D HN 0.450 nan 8.370 nan 0.000 0.460 214 A N 0.440 123.036 122.820 -0.374 0.000 1.902 214 A HA -0.186 4.134 4.320 0.000 0.000 0.217 214 A C 2.540 179.757 177.584 -0.611 0.000 1.181 214 A CA 1.263 52.858 52.037 -0.736 0.000 0.623 214 A CB -0.937 17.113 19.000 -1.583 0.000 0.818 214 A HN 0.343 nan 8.150 nan 0.000 0.443 215 C N -0.990 118.095 119.300 -0.359 0.000 2.429 215 C HA -0.119 4.341 4.460 0.000 0.000 0.277 215 C C 2.918 177.939 174.990 0.052 0.000 1.262 215 C CA 1.239 60.255 59.018 -0.002 0.000 1.733 215 C CB -1.346 26.452 27.740 0.097 0.000 2.010 215 C HN 0.676 nan 8.230 nan 0.000 0.483 216 Q N 0.459 120.274 119.800 0.025 0.000 2.083 216 Q HA -0.072 4.268 4.340 0.000 0.000 0.198 216 Q C 2.527 178.647 176.000 0.199 0.000 0.969 216 Q CA 1.565 57.425 55.803 0.095 0.000 0.838 216 Q CB -0.311 28.473 28.738 0.077 0.000 0.900 216 Q HN 0.728 nan 8.270 nan 0.000 0.436 217 A N 1.202 124.091 122.820 0.116 0.000 1.902 217 A HA -0.115 4.205 4.320 0.000 0.000 0.217 217 A C 2.238 180.035 177.584 0.355 0.000 1.181 217 A CA 1.631 53.781 52.037 0.187 0.000 0.623 217 A CB -0.725 18.299 19.000 0.041 0.000 0.818 217 A HN 0.384 nan 8.150 nan 0.000 0.443 218 A N -0.659 122.299 122.820 0.231 0.000 2.168 218 A HA 0.357 4.677 4.320 0.000 0.000 0.215 218 A C 2.135 179.857 177.584 0.230 0.000 1.152 218 A CA 1.375 53.582 52.037 0.284 0.000 0.716 218 A CB -0.618 18.574 19.000 0.320 0.000 0.794 218 A HN 0.990 nan 8.150 nan 0.000 0.465 219 A N -1.103 121.815 122.820 0.162 0.000 2.206 219 A HA 0.118 4.438 4.320 0.000 0.000 0.211 219 A C 0.962 178.479 177.584 -0.113 0.000 1.158 219 A CA 0.055 52.097 52.037 0.008 0.000 0.761 219 A CB -0.372 18.594 19.000 -0.057 0.000 0.801 219 A HN 0.619 nan 8.150 nan 0.000 0.473 220 H N 0.187 119.259 119.070 0.002 0.000 2.508 220 H HA 0.368 4.924 4.556 0.000 0.000 0.344 220 H C 0.306 175.506 175.328 -0.213 0.000 1.192 220 H CA 0.269 56.237 56.048 -0.133 0.000 1.290 220 H CB 1.430 31.052 29.762 -0.234 0.000 1.571 220 H HN 0.365 nan 8.280 nan 0.000 0.555 221 S N 1.548 117.189 115.700 -0.098 0.000 2.565 221 S HA 0.251 4.722 4.470 0.000 0.000 0.274 221 S C -0.270 174.174 174.600 -0.261 0.000 1.309 221 S CA -0.610 57.520 58.200 -0.117 0.000 1.043 221 S CB 1.002 64.148 63.200 -0.091 0.000 0.939 221 S HN 0.551 nan 8.310 nan 0.000 0.504 222 H N 0.718 119.814 119.070 0.044 0.000 2.821 222 H HA 0.453 5.010 4.556 0.000 0.000 0.373 222 H C -0.701 174.595 175.328 -0.053 0.000 1.165 222 H CA -0.588 55.557 56.048 0.162 0.000 1.154 222 H CB 1.720 31.692 29.762 0.351 0.000 1.765 222 H HN 0.761 nan 8.280 nan 0.000 0.549 223 H N 2.223 121.441 119.070 0.247 0.000 2.547 223 H HA 0.321 4.877 4.556 0.000 0.000 0.342 223 H C -0.794 174.625 175.328 0.151 0.000 1.048 223 H CA -0.447 55.611 56.048 0.017 0.000 1.204 223 H CB 1.570 31.341 29.762 0.015 0.000 1.493 223 H HN 0.486 nan 8.280 nan 0.000 0.511 224 F N -0.564 119.452 119.950 0.109 0.000 2.770 224 F HA 0.400 4.927 4.527 0.000 0.000 0.313 224 F C -1.588 174.226 175.800 0.023 0.000 1.154 224 F CA -1.333 56.701 58.000 0.056 0.000 0.923 224 F CB 0.933 39.948 39.000 0.025 0.000 1.301 224 F HN 0.205 nan 8.300 nan 0.000 0.449 225 M N 1.903 121.668 119.600 0.276 0.000 2.185 225 M HA 0.627 5.107 4.480 0.000 0.000 0.357 225 M C 0.204 176.646 176.300 0.237 0.000 1.260 225 M CA 0.166 55.558 55.300 0.154 0.000 1.124 225 M CB 0.918 33.579 32.600 0.103 0.000 1.600 225 M HN 0.949 nan 8.290 nan 0.000 0.467 226 G N 1.655 110.530 108.800 0.126 0.000 2.695 226 G HA2 0.608 4.568 3.960 0.000 0.000 0.290 226 G HA3 0.608 4.568 3.960 0.000 0.000 0.290 226 G C -1.568 173.360 174.900 0.046 0.000 1.410 226 G CA -0.655 44.527 45.100 0.136 0.000 0.844 226 G HN 0.489 nan 8.290 nan 0.000 0.478 227 V N 1.333 121.270 119.914 0.038 0.000 2.498 227 V HA 0.491 4.611 4.120 0.000 0.000 0.279 227 V C 1.227 177.297 176.094 -0.040 0.000 1.048 227 V CA -0.024 62.280 62.300 0.006 0.000 0.967 227 V CB 0.833 32.672 31.823 0.026 0.000 0.988 227 V HN 1.085 nan 8.190 nan 0.000 0.473 228 T N 2.079 116.590 114.554 -0.072 0.000 2.814 228 T HA 0.291 4.642 4.350 0.000 0.000 0.284 228 T C 0.897 175.477 174.700 -0.201 0.000 0.998 228 T CA -0.552 61.459 62.100 -0.149 0.000 0.935 228 T CB 0.734 69.490 68.868 -0.186 0.000 1.167 228 T HN 0.559 nan 8.240 nan 0.000 0.545 229 K N -0.570 119.647 120.400 -0.305 0.000 2.504 229 K HA -0.028 4.292 4.320 0.000 0.000 0.195 229 K C 1.570 178.061 176.600 -0.182 0.000 1.036 229 K CA 0.831 56.941 56.287 -0.295 0.000 0.984 229 K CB -0.249 32.083 32.500 -0.280 0.000 0.788 229 K HN 0.688 nan 8.250 nan 0.000 0.488 230 H N -0.885 118.131 119.070 -0.092 0.000 2.539 230 H HA 0.083 4.639 4.556 0.000 0.000 0.269 230 H C 1.086 176.381 175.328 -0.056 0.000 0.980 230 H CA 0.024 56.033 56.048 -0.065 0.000 1.152 230 H CB 0.676 30.410 29.762 -0.046 0.000 1.407 230 H HN 0.385 nan 8.280 nan 0.000 0.564 231 G N 1.236 110.047 108.800 0.018 0.000 2.143 231 G HA2 -0.299 3.661 3.960 0.000 0.000 0.249 231 G HA3 -0.299 3.661 3.960 0.000 0.000 0.249 231 G C 0.336 175.254 174.900 0.030 0.000 0.981 231 G CA 0.393 45.504 45.100 0.018 0.000 0.665 231 G HN 0.391 nan 8.290 nan 0.000 0.528 232 V N -2.493 117.440 119.914 0.032 0.000 2.994 232 V HA 0.971 5.092 4.120 0.000 0.000 0.318 232 V C 0.521 176.621 176.094 0.010 0.000 1.085 232 V CA -0.706 61.608 62.300 0.024 0.000 0.998 232 V CB 1.773 33.617 31.823 0.035 0.000 1.063 232 V HN 1.687 nan 8.190 nan 0.000 0.447 233 A N 1.671 124.496 122.820 0.009 0.000 2.328 233 A HA 0.940 5.260 4.320 0.000 0.000 0.284 233 A C 0.222 177.806 177.584 0.001 0.000 1.160 233 A CA 0.197 52.239 52.037 0.009 0.000 0.818 233 A CB 0.358 19.367 19.000 0.015 0.000 1.087 233 A HN 2.241 nan 8.150 nan 0.000 0.504 234 A N 1.969 124.784 122.820 -0.010 0.000 2.564 234 A HA 0.738 5.059 4.320 0.000 0.000 0.288 234 A C -0.795 176.764 177.584 -0.042 0.000 1.164 234 A CA -0.619 51.403 52.037 -0.024 0.000 0.712 234 A CB 0.684 19.661 19.000 -0.038 0.000 1.303 234 A HN 0.733 nan 8.150 nan 0.000 0.418 235 I N 1.907 122.445 120.570 -0.054 0.000 2.322 235 I HA 0.257 4.427 4.170 0.000 0.000 0.292 235 I C 0.040 176.055 176.117 -0.170 0.000 1.060 235 I CA 0.163 61.416 61.300 -0.080 0.000 1.309 235 I CB 1.220 39.202 38.000 -0.031 0.000 1.415 235 I HN 0.553 nan 8.210 nan 0.000 0.492 236 T N 4.330 118.675 114.554 -0.347 0.000 2.909 236 T HA 0.361 4.711 4.350 0.000 0.000 0.286 236 T C 0.087 174.432 174.700 -0.591 0.000 1.002 236 T CA -0.369 61.431 62.100 -0.501 0.000 1.074 236 T CB 1.178 69.603 68.868 -0.738 0.000 0.984 236 T HN 0.473 nan 8.240 nan 0.000 0.495 237 T N 2.707 116.996 114.554 -0.442 0.000 2.840 237 T HA 0.560 4.910 4.350 0.000 0.000 0.287 237 T C 0.304 174.803 174.700 -0.336 0.000 0.991 237 T CA -0.871 60.939 62.100 -0.483 0.000 0.964 237 T CB 1.253 69.887 68.868 -0.390 0.000 0.954 237 T HN 0.787 nan 8.240 nan 0.000 0.438 238 T N -0.395 113.998 114.554 -0.269 0.000 2.936 238 T HA 0.501 4.852 4.350 0.000 0.000 0.282 238 T C 1.066 175.708 174.700 -0.097 0.000 1.003 238 T CA -0.941 61.095 62.100 -0.107 0.000 1.005 238 T CB 1.648 70.554 68.868 0.062 0.000 1.097 238 T HN 0.603 nan 8.240 nan 0.000 0.532 239 K N -0.269 120.094 120.400 -0.061 0.000 2.348 239 K HA 0.539 4.859 4.320 0.000 0.000 0.194 239 K C 0.887 177.459 176.600 -0.046 0.000 1.052 239 K CA 0.048 56.298 56.287 -0.062 0.000 1.004 239 K CB -0.040 32.422 32.500 -0.062 0.000 0.873 239 K HN 1.254 nan 8.250 nan 0.000 0.523 240 G N 1.098 109.892 108.800 -0.010 0.000 2.674 240 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 240 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 240 G C -1.936 172.949 174.900 -0.024 0.000 1.195 240 G CA -0.715 44.391 45.100 0.010 0.000 0.776 240 G HN 0.254 nan 8.290 nan 0.000 0.654 241 N N 0.904 119.607 118.700 0.005 0.000 2.446 241 N HA 0.336 5.076 4.740 0.000 0.000 0.265 241 N C 1.214 176.705 175.510 -0.032 0.000 0.975 241 N CA -0.235 52.797 53.050 -0.030 0.000 0.928 241 N CB 1.419 39.913 38.487 0.012 0.000 1.160 241 N HN 0.734 nan 8.380 nan 0.000 0.495 242 E N 2.814 122.920 120.200 -0.156 0.000 2.479 242 E HA -0.042 4.308 4.350 0.000 0.000 0.193 242 E C -0.428 176.174 176.600 0.004 0.000 1.049 242 E CA 0.497 56.825 56.400 -0.120 0.000 0.870 242 E CB -0.355 29.227 29.700 -0.197 0.000 0.944 242 E HN 0.648 nan 8.360 nan 0.000 0.492 243 H N 0.054 119.200 119.070 0.127 0.000 2.539 243 H HA 0.326 4.882 4.556 0.000 0.000 0.293 243 H C -0.618 174.879 175.328 0.281 0.000 1.156 243 H CA -0.815 55.349 56.048 0.193 0.000 1.012 243 H CB 0.112 29.979 29.762 0.176 0.000 1.600 243 H HN 0.072 nan 8.280 nan 0.000 0.538 244 C N 1.873 121.386 119.300 0.355 0.000 2.341 244 C HA 0.494 4.954 4.460 0.000 0.000 0.338 244 C C -0.168 175.057 174.990 0.393 0.000 1.257 244 C CA -0.734 58.466 59.018 0.303 0.000 1.883 244 C CB -0.841 27.096 27.740 0.328 0.000 2.334 244 C HN 0.586 nan 8.230 nan 0.000 0.524 245 F N 0.656 120.763 119.950 0.263 0.000 2.629 245 F HA 0.833 5.360 4.527 0.000 0.000 0.316 245 F C -0.807 175.144 175.800 0.252 0.000 1.081 245 F CA -1.367 56.766 58.000 0.222 0.000 0.954 245 F CB 0.284 39.387 39.000 0.172 0.000 1.337 245 F HN 0.220 nan 8.300 nan 0.000 0.474 246 V N 2.724 122.849 119.914 0.352 0.000 2.546 246 V HA 0.373 4.493 4.120 0.000 0.000 0.284 246 V C 0.092 176.367 176.094 0.303 0.000 1.050 246 V CA -0.540 61.909 62.300 0.249 0.000 0.981 246 V CB 1.303 33.245 31.823 0.198 0.000 0.990 246 V HN 0.626 nan 8.190 nan 0.000 0.474 247 I N 5.265 125.963 120.570 0.214 0.000 2.362 247 I HA 0.373 4.543 4.170 0.000 0.000 0.289 247 I C -0.453 175.771 176.117 0.179 0.000 0.994 247 I CA -0.456 60.981 61.300 0.228 0.000 1.158 247 I CB 1.581 39.702 38.000 0.201 0.000 1.315 247 I HN 0.356 nan 8.210 nan 0.000 0.451 248 L N 7.313 128.645 121.223 0.182 0.000 2.278 248 L HA 0.335 4.675 4.340 0.000 0.000 0.287 248 L C 0.522 177.501 176.870 0.182 0.000 1.072 248 L CA -0.317 54.621 54.840 0.164 0.000 0.819 248 L CB 0.312 42.470 42.059 0.165 0.000 1.176 248 L HN 0.697 nan 8.230 nan 0.000 0.435 249 R N 1.494 122.091 120.500 0.162 0.000 2.616 249 R HA 0.469 4.809 4.340 0.000 0.000 0.427 249 R C 0.297 176.701 176.300 0.173 0.000 1.030 249 R CA -0.095 56.114 56.100 0.182 0.000 1.133 249 R CB 0.124 30.514 30.300 0.150 0.000 1.444 249 R HN 0.621 nan 8.270 nan 0.000 0.578 250 G N -0.742 108.148 108.800 0.151 0.000 2.752 250 G HA2 0.238 4.198 3.960 0.000 0.000 0.234 250 G HA3 0.238 4.198 3.960 0.000 0.000 0.234 250 G C 0.121 175.076 174.900 0.092 0.000 1.367 250 G CA -0.124 45.050 45.100 0.123 0.000 0.879 250 G HN 1.142 nan 8.290 nan 0.000 0.563 251 G N -2.287 106.558 108.800 0.075 0.000 2.327 251 G HA2 0.565 4.525 3.960 0.000 0.000 0.291 251 G HA3 0.565 4.525 3.960 0.000 0.000 0.291 251 G C 0.491 175.418 174.900 0.044 0.000 1.290 251 G CA 0.466 45.601 45.100 0.058 0.000 0.857 251 G HN 0.933 nan 8.290 nan 0.000 0.520 252 K N -0.036 120.385 120.400 0.035 0.000 2.074 252 K HA -0.182 4.138 4.320 0.000 0.000 0.209 252 K C 2.296 178.908 176.600 0.020 0.000 1.048 252 K CA 2.008 58.311 56.287 0.027 0.000 0.926 252 K CB -0.180 32.333 32.500 0.021 0.000 0.713 252 K HN 0.470 nan 8.250 nan 0.000 0.444 253 K N -0.036 120.375 120.400 0.017 0.000 2.525 253 K HA 0.085 4.406 4.320 0.000 0.000 0.192 253 K C 0.407 177.010 176.600 0.005 0.000 1.029 253 K CA 0.612 56.904 56.287 0.009 0.000 1.029 253 K CB 0.480 32.985 32.500 0.007 0.000 0.814 253 K HN 0.182 nan 8.250 nan 0.000 0.503 254 G N -0.012 108.795 108.800 0.011 0.000 2.362 254 G HA2 -0.022 3.939 3.960 0.000 0.000 0.656 254 G HA3 -0.022 3.939 3.960 0.000 0.000 0.656 254 G C -0.623 174.278 174.900 0.001 0.000 1.376 254 G CA -0.617 44.484 45.100 0.001 0.000 0.971 254 G HN 0.446 nan 8.290 nan 0.000 0.636 255 T N -1.288 113.256 114.554 -0.016 0.000 2.900 255 T HA 0.457 4.807 4.350 0.000 0.000 0.307 255 T C 0.697 175.318 174.700 -0.132 0.000 1.065 255 T CA 0.509 62.597 62.100 -0.020 0.000 1.105 255 T CB 1.123 69.971 68.868 -0.032 0.000 0.979 255 T HN 1.732 nan 8.240 nan 0.000 0.544 256 N N 0.337 118.998 118.700 -0.065 0.000 2.622 256 N HA 0.119 4.860 4.740 0.000 0.000 0.304 256 N C -0.352 175.157 175.510 -0.002 0.000 1.844 256 N CA -0.901 52.107 53.050 -0.070 0.000 0.886 256 N CB -0.414 38.084 38.487 0.018 0.000 1.366 256 N HN 0.862 nan 8.380 nan 0.000 0.491 257 Y N -1.557 118.775 120.300 0.054 0.000 2.467 257 Y HA 0.412 4.962 4.550 0.000 0.000 0.250 257 Y C -0.410 175.510 175.900 0.033 0.000 1.155 257 Y CA -1.501 56.634 58.100 0.059 0.000 1.249 257 Y CB -0.428 38.068 38.460 0.061 0.000 1.146 257 Y HN 0.042 nan 8.280 nan 0.000 0.524 258 D N 0.548 120.816 120.400 -0.220 0.000 2.354 258 D HA 0.423 5.063 4.640 0.000 0.000 0.247 258 D C 1.471 177.759 176.300 -0.020 0.000 1.138 258 D CA -0.056 53.883 54.000 -0.102 0.000 0.958 258 D CB 1.530 42.200 40.800 -0.216 0.000 1.144 258 D HN 0.124 nan 8.370 nan 0.000 0.458 259 A N 0.770 123.592 122.820 0.004 0.000 1.978 259 A HA -0.227 4.093 4.320 0.000 0.000 0.220 259 A C 1.997 179.581 177.584 -0.000 0.000 1.170 259 A CA 1.548 53.592 52.037 0.013 0.000 0.636 259 A CB -0.782 18.227 19.000 0.015 0.000 0.810 259 A HN 0.672 nan 8.150 nan 0.000 0.448 260 K N -0.327 120.062 120.400 -0.019 0.000 2.031 260 K HA -0.076 4.244 4.320 0.000 0.000 0.205 260 K C 2.215 178.804 176.600 -0.017 0.000 1.049 260 K CA 1.428 57.703 56.287 -0.018 0.000 0.939 260 K CB -0.171 32.312 32.500 -0.029 0.000 0.717 260 K HN 0.426 nan 8.250 nan 0.000 0.438 261 S N 0.677 116.356 115.700 -0.034 0.000 2.356 261 S HA -0.122 4.348 4.470 0.000 0.000 0.223 261 S C 1.980 176.585 174.600 0.008 0.000 1.032 261 S CA 1.362 59.547 58.200 -0.024 0.000 1.005 261 S CB -0.215 62.952 63.200 -0.055 0.000 0.867 261 S HN 0.123 nan 8.310 nan 0.000 0.449 262 V N 2.079 122.004 119.914 0.020 0.000 2.332 262 V HA -0.241 3.880 4.120 0.000 0.000 0.248 262 V C 2.642 178.757 176.094 0.035 0.000 1.055 262 V CA 1.781 64.107 62.300 0.042 0.000 1.038 262 V CB -1.240 30.615 31.823 0.053 0.000 0.651 262 V HN 0.550 nan 8.190 nan 0.000 0.450 263 A N -0.327 122.507 122.820 0.024 0.000 1.902 263 A HA -0.246 4.074 4.320 0.000 0.000 0.217 263 A C 2.164 179.760 177.584 0.021 0.000 1.181 263 A CA 1.894 53.944 52.037 0.021 0.000 0.623 263 A CB -0.462 18.547 19.000 0.014 0.000 0.818 263 A HN 0.653 nan 8.150 nan 0.000 0.443 264 E N -0.145 120.065 120.200 0.016 0.000 2.106 264 E HA -0.084 4.266 4.350 0.000 0.000 0.192 264 E C 2.313 178.927 176.600 0.025 0.000 0.984 264 E CA 0.831 57.241 56.400 0.016 0.000 0.806 264 E CB -0.299 29.407 29.700 0.009 0.000 0.750 264 E HN 0.628 nan 8.360 nan 0.000 0.458 265 A N 2.252 125.092 122.820 0.033 0.000 1.858 265 A HA -0.224 4.096 4.320 0.000 0.000 0.216 265 A C 1.992 179.604 177.584 0.047 0.000 1.190 265 A CA 1.492 53.556 52.037 0.045 0.000 0.617 265 A CB -0.355 18.681 19.000 0.060 0.000 0.827 265 A HN 0.048 nan 8.150 nan 0.000 0.443 266 K N -0.094 120.334 120.400 0.046 0.000 2.160 266 K HA -0.132 4.188 4.320 0.000 0.000 0.206 266 K C 2.169 178.791 176.600 0.037 0.000 1.047 266 K CA 1.112 57.426 56.287 0.044 0.000 0.930 266 K CB -0.393 32.130 32.500 0.039 0.000 0.720 266 K HN 0.463 nan 8.250 nan 0.000 0.450 267 A N 2.176 125.014 122.820 0.030 0.000 1.972 267 A HA -0.213 4.108 4.320 0.000 0.000 0.219 267 A C 1.974 179.573 177.584 0.026 0.000 1.169 267 A CA 1.500 53.552 52.037 0.025 0.000 0.635 267 A CB -0.367 18.645 19.000 0.020 0.000 0.810 267 A HN 0.541 nan 8.150 nan 0.000 0.446 268 Q N -0.734 119.084 119.800 0.030 0.000 2.282 268 Q HA 0.392 4.732 4.340 0.000 0.000 0.206 268 Q C -0.174 175.847 176.000 0.036 0.000 0.878 268 Q CA -0.261 55.559 55.803 0.029 0.000 0.944 268 Q CB -0.177 28.576 28.738 0.025 0.000 1.100 268 Q HN 0.498 nan 8.270 nan 0.000 0.509 269 L N 4.117 125.367 121.223 0.044 0.000 2.361 269 L HA 0.286 4.626 4.340 0.000 0.000 0.278 269 L C -1.655 175.243 176.870 0.046 0.000 1.113 269 L CA -1.704 53.168 54.840 0.053 0.000 0.849 269 L CB 0.426 42.524 42.059 0.065 0.000 1.155 269 L HN 0.140 nan 8.230 nan 0.000 0.452 270 P HA 0.144 nan 4.420 nan 0.000 0.333 270 P C -0.716 176.609 177.300 0.041 0.000 1.343 270 P CA -0.489 62.635 63.100 0.039 0.000 0.761 270 P CB 0.529 32.252 31.700 0.038 0.000 1.701 271 A N -1.794 121.048 122.820 0.036 0.000 2.354 271 A HA 0.506 4.826 4.320 0.000 0.000 0.269 271 A C 1.128 178.736 177.584 0.039 0.000 1.109 271 A CA 0.231 52.289 52.037 0.034 0.000 0.800 271 A CB -0.903 18.113 19.000 0.027 0.000 1.045 271 A HN 0.840 nan 8.150 nan 0.000 0.489 272 G N 1.424 110.248 108.800 0.041 0.000 2.155 272 G HA2 -0.218 3.743 3.960 0.000 0.000 0.257 272 G HA3 -0.218 3.743 3.960 0.000 0.000 0.257 272 G C 0.470 175.411 174.900 0.069 0.000 0.983 272 G CA 0.465 45.594 45.100 0.049 0.000 0.676 272 G HN 1.091 nan 8.290 nan 0.000 0.528 273 S N 1.220 116.963 115.700 0.071 0.000 2.533 273 S HA 0.335 4.805 4.470 0.000 0.000 0.282 273 S C 0.856 175.520 174.600 0.106 0.000 1.304 273 S CA -0.509 57.747 58.200 0.094 0.000 1.063 273 S CB 0.531 63.782 63.200 0.085 0.000 0.881 273 S HN 0.468 nan 8.310 nan 0.000 0.493 274 N N 1.492 120.280 118.700 0.147 0.000 2.354 274 N HA 0.201 4.941 4.740 0.000 0.000 0.246 274 N C 0.738 176.316 175.510 0.113 0.000 1.285 274 N CA -0.049 53.087 53.050 0.142 0.000 0.925 274 N CB 0.246 38.867 38.487 0.224 0.000 1.174 274 N HN 0.678 nan 8.380 nan 0.000 0.478 275 G N -0.244 108.578 108.800 0.036 0.000 2.554 275 G HA2 0.356 4.316 3.960 0.000 0.000 0.238 275 G HA3 0.356 4.316 3.960 0.000 0.000 0.238 275 G C -0.016 174.906 174.900 0.036 0.000 1.259 275 G CA -0.217 44.884 45.100 0.002 0.000 0.843 275 G HN 0.451 nan 8.290 nan 0.000 0.582 276 L N 0.183 121.447 121.223 0.069 0.000 2.343 276 L HA 0.806 5.147 4.340 0.000 0.000 0.275 276 L C 0.178 177.111 176.870 0.106 0.000 1.056 276 L CA -1.067 53.864 54.840 0.153 0.000 0.804 276 L CB 1.577 43.725 42.059 0.148 0.000 1.203 276 L HN 0.566 nan 8.230 nan 0.000 0.440 277 M N 2.905 122.636 119.600 0.219 0.000 2.578 277 M HA 0.664 5.144 4.480 0.000 0.000 0.321 277 M C -1.502 174.899 176.300 0.168 0.000 1.182 277 M CA -0.485 54.907 55.300 0.153 0.000 0.965 277 M CB 1.706 34.468 32.600 0.269 0.000 1.694 277 M HN 0.683 nan 8.290 nan 0.000 0.461 278 I N 2.705 123.346 120.570 0.118 0.000 2.436 278 I HA 0.272 4.442 4.170 0.000 0.000 0.289 278 I C -1.050 175.136 176.117 0.115 0.000 1.010 278 I CA -0.804 60.598 61.300 0.171 0.000 1.098 278 I CB 1.834 39.984 38.000 0.249 0.000 1.266 278 I HN 0.610 nan 8.210 nan 0.000 0.434 279 D N 5.198 125.700 120.400 0.169 0.000 2.249 279 D HA 0.136 4.776 4.640 0.000 0.000 0.246 279 D C 0.291 176.752 176.300 0.270 0.000 1.114 279 D CA 0.037 54.124 54.000 0.145 0.000 0.854 279 D CB 0.901 41.825 40.800 0.206 0.000 1.132 279 D HN 0.264 nan 8.370 nan 0.000 0.461 280 Y N 1.558 121.876 120.300 0.030 0.000 2.519 280 Y HA 0.091 4.641 4.550 0.000 0.000 0.287 280 Y C 1.672 177.549 175.900 -0.039 0.000 1.128 280 Y CA -0.099 57.973 58.100 -0.046 0.000 1.282 280 Y CB -0.464 37.950 38.460 -0.077 0.000 1.027 280 Y HN 0.250 nan 8.280 nan 0.000 0.551 281 S N -2.207 113.579 115.700 0.143 0.000 2.623 281 S HA 0.426 4.896 4.470 0.000 0.000 0.287 281 S C -0.137 174.493 174.600 0.050 0.000 1.123 281 S CA 0.231 58.426 58.200 -0.009 0.000 1.016 281 S CB 0.287 63.344 63.200 -0.238 0.000 1.233 281 S HN 0.509 nan 8.310 nan 0.000 0.512 282 H N -0.640 118.481 119.070 0.085 0.000 1.452 282 H HA -0.239 4.318 4.556 0.000 0.000 0.090 282 H C 1.489 176.872 175.328 0.090 0.000 0.836 282 H CA 1.422 57.519 56.048 0.081 0.000 1.901 282 H CB -1.602 28.206 29.762 0.077 0.000 2.257 282 H HN 0.707 nan 8.280 nan 0.000 0.961 283 G N -0.242 108.714 108.800 0.259 0.000 2.462 283 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 283 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 283 G C 1.264 176.270 174.900 0.177 0.000 1.121 283 G CA 1.397 46.601 45.100 0.175 0.000 0.758 283 G HN 0.529 nan 8.290 nan 0.000 0.559 284 N N 0.367 119.195 118.700 0.213 0.000 2.424 284 N HA -0.048 4.692 4.740 0.000 0.000 0.178 284 N C 2.465 178.071 175.510 0.160 0.000 1.060 284 N CA 1.103 54.313 53.050 0.266 0.000 0.901 284 N CB 0.130 38.818 38.487 0.335 0.000 0.979 284 N HN 0.455 nan 8.380 nan 0.000 0.451 285 S N 0.397 116.154 115.700 0.094 0.000 2.496 285 S HA -0.037 4.434 4.470 0.000 0.000 0.224 285 S C 0.758 175.383 174.600 0.042 0.000 0.996 285 S CA 0.272 58.492 58.200 0.033 0.000 0.927 285 S CB -0.171 63.041 63.200 0.021 0.000 0.774 285 S HN 0.246 nan 8.310 nan 0.000 0.524 286 N N 1.882 120.627 118.700 0.075 0.000 2.758 286 N HA -0.202 4.539 4.740 0.000 0.000 0.248 286 N C 0.004 175.539 175.510 0.041 0.000 1.076 286 N CA 1.045 54.134 53.050 0.065 0.000 0.696 286 N CB -1.899 36.627 38.487 0.064 0.000 0.979 286 N HN 0.719 nan 8.380 nan 0.000 0.550 287 K N -2.912 117.516 120.400 0.047 0.000 3.553 287 K HA -0.228 4.092 4.320 0.000 0.000 0.303 287 K C -0.765 175.853 176.600 0.031 0.000 1.327 287 K CA 1.398 57.712 56.287 0.043 0.000 0.983 287 K CB -0.955 31.568 32.500 0.037 0.000 1.275 287 K HN 0.548 nan 8.250 nan 0.000 0.453 288 D N -0.171 120.229 120.400 0.000 0.000 2.620 288 D HA 0.178 4.818 4.640 0.000 0.000 0.252 288 D C 0.733 176.981 176.300 -0.086 0.000 1.207 288 D CA -0.697 53.257 54.000 -0.077 0.000 0.884 288 D CB 0.749 41.465 40.800 -0.140 0.000 1.262 288 D HN -0.004 nan 8.370 nan 0.000 0.552 289 F N 3.392 123.325 119.950 -0.028 0.000 2.269 289 F HA 0.055 4.582 4.527 0.000 0.000 0.301 289 F C 1.665 177.444 175.800 -0.036 0.000 1.082 289 F CA 0.515 58.492 58.000 -0.038 0.000 1.360 289 F CB -0.380 38.599 39.000 -0.036 0.000 1.041 289 F HN 0.179 nan 8.300 nan 0.000 0.512 290 R N 0.707 120.763 120.500 -0.741 0.000 2.341 290 R HA -0.070 4.270 4.340 0.000 0.000 0.213 290 R C 1.131 177.300 176.300 -0.218 0.000 1.082 290 R CA 0.884 56.694 56.100 -0.482 0.000 1.017 290 R CB -0.677 29.276 30.300 -0.578 0.000 0.860 290 R HN 0.370 nan 8.270 nan 0.000 0.473 291 N N 0.712 119.309 118.700 -0.171 0.000 2.424 291 N HA -0.059 4.682 4.740 0.000 0.000 0.178 291 N C 1.354 176.768 175.510 -0.159 0.000 1.060 291 N CA 0.552 53.518 53.050 -0.140 0.000 0.901 291 N CB 0.190 38.615 38.487 -0.104 0.000 0.979 291 N HN 0.368 nan 8.380 nan 0.000 0.451 292 Q N 0.694 120.442 119.800 -0.088 0.000 2.077 292 Q HA -0.107 4.233 4.340 0.000 0.000 0.206 292 Q C -0.767 175.117 176.000 -0.194 0.000 0.989 292 Q CA 1.396 57.155 55.803 -0.073 0.000 0.853 292 Q CB -1.006 27.784 28.738 0.087 0.000 0.907 292 Q HN 0.404 nan 8.270 nan 0.000 0.418 293 P HA -0.136 nan 4.420 nan 0.000 0.221 293 P C 0.535 177.702 177.300 -0.222 0.000 1.150 293 P CA 1.321 64.332 63.100 -0.148 0.000 0.800 293 P CB 0.013 31.665 31.700 -0.080 0.000 0.787 294 K N -0.291 119.972 120.400 -0.228 0.000 2.103 294 K HA -0.005 4.316 4.320 0.000 0.000 0.204 294 K C 2.148 178.534 176.600 -0.358 0.000 1.052 294 K CA 0.821 56.974 56.287 -0.224 0.000 0.945 294 K CB -0.592 31.810 32.500 -0.163 0.000 0.722 294 K HN -0.034 nan 8.250 nan 0.000 0.443 295 V N 2.176 121.748 119.914 -0.569 0.000 2.407 295 V HA -0.255 3.865 4.120 0.000 0.000 0.248 295 V C 2.086 177.667 176.094 -0.855 0.000 1.055 295 V CA 1.880 63.616 62.300 -0.940 0.000 1.049 295 V CB -0.659 30.514 31.823 -1.083 0.000 0.662 295 V HN 0.381 nan 8.190 nan 0.000 0.455 296 N N 0.782 118.916 118.700 -0.944 0.000 2.069 296 N HA -0.203 4.537 4.740 0.000 0.000 0.191 296 N C 1.518 176.840 175.510 -0.313 0.000 1.031 296 N CA 2.015 54.618 53.050 -0.745 0.000 0.852 296 N CB -0.315 37.918 38.487 -0.422 0.000 1.018 296 N HN 0.465 nan 8.380 nan 0.000 0.423 297 D N -0.312 119.946 120.400 -0.238 0.000 2.104 297 D HA -0.124 4.517 4.640 0.000 0.000 0.194 297 D C 2.035 178.279 176.300 -0.092 0.000 0.994 297 D CA 1.116 55.040 54.000 -0.127 0.000 0.830 297 D CB -0.487 40.252 40.800 -0.102 0.000 0.959 297 D HN 0.163 nan 8.370 nan 0.000 0.452 298 V N 0.911 120.762 119.914 -0.105 0.000 2.490 298 V HA -0.187 3.933 4.120 0.000 0.000 0.250 298 V C 2.622 178.727 176.094 0.018 0.000 1.061 298 V CA 0.960 63.258 62.300 -0.004 0.000 1.064 298 V CB -0.401 31.488 31.823 0.110 0.000 0.670 298 V HN 0.049 nan 8.190 nan 0.000 0.461 299 V N -1.151 118.736 119.914 -0.044 0.000 2.302 299 V HA -0.217 3.903 4.120 0.000 0.000 0.243 299 V C 2.534 178.648 176.094 0.033 0.000 1.036 299 V CA 2.007 64.324 62.300 0.029 0.000 1.020 299 V CB -0.729 31.128 31.823 0.056 0.000 0.657 299 V HN 0.607 nan 8.190 nan 0.000 0.453 300 C N 0.098 119.401 119.300 0.005 0.000 2.403 300 C HA -0.182 4.279 4.460 0.000 0.000 0.279 300 C C 2.775 177.770 174.990 0.009 0.000 1.269 300 C CA 1.228 60.252 59.018 0.011 0.000 1.774 300 C CB -1.012 26.725 27.740 -0.006 0.000 1.993 300 C HN 0.649 nan 8.230 nan 0.000 0.496 301 E N 1.000 121.203 120.200 0.004 0.000 2.038 301 E HA -0.239 4.111 4.350 0.000 0.000 0.195 301 E C 2.118 178.728 176.600 0.016 0.000 1.000 301 E CA 1.706 58.111 56.400 0.007 0.000 0.803 301 E CB -0.335 29.370 29.700 0.008 0.000 0.750 301 E HN 0.717 nan 8.360 nan 0.000 0.448 302 Q N -0.026 119.790 119.800 0.027 0.000 2.079 302 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 302 Q C 2.531 178.547 176.000 0.026 0.000 0.974 302 Q CA 1.341 57.162 55.803 0.030 0.000 0.840 302 Q CB -0.079 28.686 28.738 0.045 0.000 0.898 302 Q HN 0.358 nan 8.270 nan 0.000 0.430 303 I N 0.855 121.442 120.570 0.029 0.000 2.142 303 I HA -0.297 3.873 4.170 0.000 0.000 0.240 303 I C 2.464 178.589 176.117 0.013 0.000 1.078 303 I CA 1.104 62.417 61.300 0.023 0.000 1.343 303 I CB -0.470 37.546 38.000 0.026 0.000 1.046 303 I HN 0.177 nan 8.210 nan 0.000 0.405 304 A N 0.693 123.519 122.820 0.011 0.000 1.933 304 A HA -0.189 4.132 4.320 0.000 0.000 0.218 304 A C 1.875 179.462 177.584 0.006 0.000 1.175 304 A CA 1.700 53.740 52.037 0.006 0.000 0.628 304 A CB -0.616 18.386 19.000 0.003 0.000 0.814 304 A HN 0.457 nan 8.150 nan 0.000 0.444 305 N N -0.640 118.065 118.700 0.008 0.000 2.461 305 N HA 0.120 4.860 4.740 0.000 0.000 0.188 305 N C 0.904 176.419 175.510 0.008 0.000 1.134 305 N CA 1.039 54.094 53.050 0.008 0.000 0.878 305 N CB 0.358 38.850 38.487 0.009 0.000 0.972 305 N HN 0.682 nan 8.380 nan 0.000 0.456 306 G N 1.215 110.020 108.800 0.009 0.000 2.145 306 G HA2 -0.222 3.739 3.960 0.000 0.000 0.176 306 G HA3 -0.222 3.739 3.960 0.000 0.000 0.176 306 G C -0.320 174.587 174.900 0.012 0.000 1.013 306 G CA -0.397 44.708 45.100 0.009 0.000 0.689 306 G HN 0.273 nan 8.290 nan 0.000 0.506 307 E N 0.643 120.852 120.200 0.016 0.000 1.996 307 E HA 0.417 4.767 4.350 0.000 0.000 0.280 307 E C 1.111 177.721 176.600 0.017 0.000 1.092 307 E CA -0.290 56.122 56.400 0.020 0.000 0.862 307 E CB -0.392 29.325 29.700 0.029 0.000 1.066 307 E HN 0.456 nan 8.360 nan 0.000 0.396 308 N N 2.898 121.606 118.700 0.013 0.000 2.373 308 N HA 0.028 4.768 4.740 0.000 0.000 0.181 308 N C 1.043 176.558 175.510 0.009 0.000 1.082 308 N CA 0.478 53.532 53.050 0.008 0.000 0.885 308 N CB 0.356 38.847 38.487 0.006 0.000 0.977 308 N HN 0.494 nan 8.380 nan 0.000 0.462 309 A N 1.023 123.854 122.820 0.018 0.000 1.970 309 A HA 0.072 4.393 4.320 0.000 0.000 0.216 309 A C 0.964 178.562 177.584 0.024 0.000 1.170 309 A CA 0.379 52.431 52.037 0.025 0.000 0.645 309 A CB -0.183 18.839 19.000 0.036 0.000 0.816 309 A HN 0.152 nan 8.150 nan 0.000 0.447 310 I N 1.807 122.393 120.570 0.027 0.000 2.406 310 I HA 0.045 4.215 4.170 0.000 0.000 0.293 310 I C 1.313 177.426 176.117 -0.007 0.000 1.101 310 I CA 0.402 61.718 61.300 0.028 0.000 1.334 310 I CB 0.914 38.944 38.000 0.050 0.000 1.421 310 I HN 0.345 nan 8.210 nan 0.000 0.513 311 T N 0.921 115.449 114.554 -0.044 0.000 3.010 311 T HA 0.370 4.720 4.350 0.000 0.000 0.257 311 T C 0.536 175.152 174.700 -0.140 0.000 1.020 311 T CA -0.139 61.905 62.100 -0.093 0.000 0.938 311 T CB 0.597 69.386 68.868 -0.131 0.000 1.049 311 T HN 0.641 nan 8.240 nan 0.000 0.522 312 G N 0.720 109.446 108.800 -0.125 0.000 2.677 312 G HA2 0.607 4.567 3.960 0.000 0.000 0.291 312 G HA3 0.607 4.567 3.960 0.000 0.000 0.291 312 G C -1.519 173.318 174.900 -0.106 0.000 1.435 312 G CA -0.254 44.753 45.100 -0.156 0.000 0.826 312 G HN 0.919 nan 8.290 nan 0.000 0.491 313 V N -2.184 117.628 119.914 -0.170 0.000 3.114 313 V HA 0.903 5.023 4.120 0.000 0.000 0.308 313 V C -0.607 175.293 176.094 -0.323 0.000 1.168 313 V CA -1.137 61.001 62.300 -0.270 0.000 1.015 313 V CB 1.928 33.492 31.823 -0.431 0.000 1.050 313 V HN 1.064 nan 8.190 nan 0.000 0.433 314 M N 3.261 122.635 119.600 -0.377 0.000 2.395 314 M HA 0.780 5.260 4.480 0.000 0.000 0.307 314 M C -1.989 174.119 176.300 -0.320 0.000 1.091 314 M CA -0.597 54.555 55.300 -0.247 0.000 0.919 314 M CB 1.818 34.383 32.600 -0.059 0.000 1.662 314 M HN 0.792 nan 8.290 nan 0.000 0.440 315 I N 3.396 123.843 120.570 -0.204 0.000 2.534 315 I HA 0.316 4.486 4.170 0.000 0.000 0.288 315 I C -0.812 175.266 176.117 -0.066 0.000 1.077 315 I CA -0.605 60.621 61.300 -0.123 0.000 1.051 315 I CB 2.309 40.248 38.000 -0.101 0.000 1.234 315 I HN 0.666 nan 8.210 nan 0.000 0.425 316 E N 5.017 125.182 120.200 -0.059 0.000 2.014 316 E HA 0.342 4.692 4.350 0.000 0.000 0.275 316 E C -0.746 175.816 176.600 -0.062 0.000 0.997 316 E CA -0.302 56.040 56.400 -0.097 0.000 0.804 316 E CB 1.244 30.855 29.700 -0.149 0.000 1.090 316 E HN 0.622 nan 8.360 nan 0.000 0.401 317 S N 3.195 118.860 115.700 -0.058 0.000 2.541 317 S HA 0.514 4.984 4.470 0.000 0.000 0.280 317 S C -0.630 173.887 174.600 -0.138 0.000 1.112 317 S CA -0.980 57.214 58.200 -0.011 0.000 0.925 317 S CB 2.109 65.393 63.200 0.140 0.000 1.067 317 S HN 0.299 nan 8.310 nan 0.000 0.479 318 N N 0.599 119.254 118.700 -0.075 0.000 3.002 318 N HA 0.542 5.282 4.740 0.000 0.000 0.331 318 N C 1.018 176.636 175.510 0.181 0.000 1.384 318 N CA -0.917 52.038 53.050 -0.157 0.000 0.780 318 N CB 1.256 39.655 38.487 -0.146 0.000 1.492 318 N HN 0.706 nan 8.380 nan 0.000 0.608 319 I N 0.193 120.869 120.570 0.176 0.000 2.394 319 I HA -0.103 4.067 4.170 0.000 0.000 0.251 319 I C -0.085 176.163 176.117 0.219 0.000 1.136 319 I CA 0.958 62.428 61.300 0.283 0.000 1.425 319 I CB -0.050 38.054 38.000 0.172 0.000 1.079 319 I HN 0.227 nan 8.210 nan 0.000 0.425 320 N N 1.214 119.980 118.700 0.111 0.000 2.295 320 N HA 0.182 4.922 4.740 0.000 0.000 0.293 320 N C -0.804 174.693 175.510 -0.021 0.000 1.040 320 N CA -0.474 52.619 53.050 0.071 0.000 0.840 320 N CB 1.510 40.038 38.487 0.068 0.000 1.468 320 N HN 0.198 nan 8.380 nan 0.000 0.478 321 E N 0.731 120.901 120.200 -0.049 0.000 2.447 321 E HA 0.386 4.736 4.350 0.000 0.000 0.259 321 E C 0.777 177.148 176.600 -0.381 0.000 1.196 321 E CA -0.310 55.942 56.400 -0.247 0.000 0.995 321 E CB 0.335 29.959 29.700 -0.127 0.000 0.974 321 E HN 0.654 nan 8.360 nan 0.000 0.465 322 G N 1.018 109.298 108.800 -0.867 0.000 2.584 322 G HA2 -0.191 3.769 3.960 0.000 0.000 0.229 322 G HA3 -0.191 3.769 3.960 0.000 0.000 0.229 322 G C -0.720 173.976 174.900 -0.340 0.000 1.320 322 G CA -0.083 44.648 45.100 -0.615 0.000 0.891 322 G HN 1.274 nan 8.290 nan 0.000 0.573 323 N N -0.693 117.904 118.700 -0.172 0.000 3.106 323 N HA 0.605 5.346 4.740 0.000 0.000 0.253 323 N C -0.605 174.858 175.510 -0.078 0.000 1.506 323 N CA 0.115 53.096 53.050 -0.115 0.000 0.876 323 N CB 1.352 39.786 38.487 -0.088 0.000 1.452 323 N HN 1.525 nan 8.380 nan 0.000 0.542 324 Q N -1.158 118.589 119.800 -0.087 0.000 2.693 324 Q HA 0.694 5.034 4.340 0.000 0.000 0.306 324 Q C -0.972 174.970 176.000 -0.097 0.000 0.969 324 Q CA -1.254 54.501 55.803 -0.081 0.000 0.757 324 Q CB 1.333 30.018 28.738 -0.087 0.000 1.494 324 Q HN 0.698 nan 8.270 nan 0.000 0.459 325 G N 0.389 109.138 108.800 -0.086 0.000 2.509 325 G HA2 0.611 4.571 3.960 0.000 0.000 0.328 325 G HA3 0.611 4.571 3.960 0.000 0.000 0.328 325 G C -0.456 174.369 174.900 -0.125 0.000 1.194 325 G CA -1.211 43.834 45.100 -0.091 0.000 0.967 325 G HN 0.716 nan 8.290 nan 0.000 0.488 326 I N 0.033 120.525 120.570 -0.130 0.000 2.315 326 I HA 0.491 4.661 4.170 0.000 0.000 0.291 326 I C -1.709 174.349 176.117 -0.098 0.000 1.006 326 I CA -1.707 59.502 61.300 -0.151 0.000 1.265 326 I CB 1.381 39.266 38.000 -0.192 0.000 1.387 326 I HN 0.288 nan 8.210 nan 0.000 0.475 327 P HA 0.369 nan 4.420 nan 0.000 0.312 327 P C 0.651 177.919 177.300 -0.054 0.000 1.308 327 P CA -0.390 62.674 63.100 -0.060 0.000 0.743 327 P CB 0.938 32.606 31.700 -0.053 0.000 1.364 328 A N -0.946 121.850 122.820 -0.040 0.000 1.968 328 A HA -0.056 4.264 4.320 0.000 0.000 0.217 328 A C 1.184 178.746 177.584 -0.037 0.000 1.169 328 A CA 0.920 52.937 52.037 -0.033 0.000 0.638 328 A CB -0.858 18.127 19.000 -0.024 0.000 0.812 328 A HN 0.676 nan 8.150 nan 0.000 0.446 329 E N -0.810 119.366 120.200 -0.039 0.000 2.605 329 E HA 0.402 4.752 4.350 0.000 0.000 0.255 329 E C 0.883 177.450 176.600 -0.056 0.000 1.369 329 E CA -0.179 56.197 56.400 -0.040 0.000 1.017 329 E CB 0.192 29.870 29.700 -0.035 0.000 1.086 329 E HN 0.332 nan 8.360 nan 0.000 0.605 330 G N 0.265 109.032 108.800 -0.056 0.000 2.849 330 G HA2 0.017 3.978 3.960 0.000 0.000 0.174 330 G HA3 0.017 3.978 3.960 0.000 0.000 0.174 330 G C 0.278 175.126 174.900 -0.087 0.000 1.370 330 G CA -0.424 44.632 45.100 -0.075 0.000 1.040 330 G HN 0.466 nan 8.290 nan 0.000 0.582 331 K N 0.214 120.561 120.400 -0.089 0.000 2.632 331 K HA 0.235 4.555 4.320 0.000 0.000 0.196 331 K C 1.387 177.966 176.600 -0.035 0.000 1.023 331 K CA 0.965 57.201 56.287 -0.084 0.000 1.098 331 K CB 0.006 32.466 32.500 -0.066 0.000 0.862 331 K HN 0.283 nan 8.250 nan 0.000 0.504 332 A N 0.933 123.733 122.820 -0.034 0.000 1.901 332 A HA 0.197 4.517 4.320 0.000 0.000 0.210 332 A C 1.693 179.270 177.584 -0.012 0.000 1.208 332 A CA 0.696 52.725 52.037 -0.014 0.000 0.644 332 A CB -0.282 18.708 19.000 -0.016 0.000 0.863 332 A HN 0.401 nan 8.150 nan 0.000 0.454 333 G N 0.933 109.717 108.800 -0.027 0.000 3.506 333 G HA2 0.509 4.469 3.960 0.000 0.000 0.268 333 G HA3 0.509 4.469 3.960 0.000 0.000 0.268 333 G C -0.384 174.497 174.900 -0.031 0.000 0.959 333 G CA 0.015 45.101 45.100 -0.024 0.000 1.823 333 G HN 0.801 nan 8.290 nan 0.000 0.615 334 L N -2.756 118.458 121.223 -0.016 0.000 2.582 334 L HA 0.675 5.016 4.340 0.000 0.000 0.257 334 L C -0.777 176.108 176.870 0.025 0.000 0.974 334 L CA -1.688 53.139 54.840 -0.022 0.000 0.851 334 L CB 1.343 43.358 42.059 -0.073 0.000 1.424 334 L HN -0.273 nan 8.230 nan 0.000 0.412 335 K N 1.523 121.937 120.400 0.023 0.000 2.489 335 K HA 0.022 4.342 4.320 0.000 0.000 0.278 335 K C 0.362 177.037 176.600 0.125 0.000 1.000 335 K CA 0.129 56.456 56.287 0.067 0.000 1.012 335 K CB 0.228 32.752 32.500 0.040 0.000 0.903 335 K HN 0.717 nan 8.250 nan 0.000 0.485 336 Y N 2.274 122.582 120.300 0.013 0.000 2.043 336 Y HA -0.221 4.329 4.550 0.000 0.000 0.208 336 Y C 1.782 177.698 175.900 0.027 0.000 0.977 336 Y CA 2.590 60.700 58.100 0.017 0.000 0.958 336 Y CB -0.728 37.734 38.460 0.003 0.000 0.921 336 Y HN 0.721 nan 8.280 nan 0.000 0.542 337 G N 0.334 109.123 108.800 -0.019 0.000 3.392 337 G HA2 0.376 4.336 3.960 0.000 0.000 0.247 337 G HA3 0.376 4.336 3.960 0.000 0.000 0.247 337 G C -1.083 173.795 174.900 -0.036 0.000 1.161 337 G CA 0.471 45.493 45.100 -0.131 0.000 1.739 337 G HN 0.461 nan 8.290 nan 0.000 0.619 338 V N -2.249 117.660 119.914 -0.007 0.000 2.577 338 V HA 0.730 4.850 4.120 0.000 0.000 0.303 338 V C 0.170 176.266 176.094 0.004 0.000 1.042 338 V CA -1.141 61.147 62.300 -0.021 0.000 0.872 338 V CB 1.277 33.081 31.823 -0.030 0.000 0.998 338 V HN 0.177 nan 8.190 nan 0.000 0.423 339 S N 4.013 119.693 115.700 -0.034 0.000 2.558 339 S HA 0.182 4.653 4.470 0.000 0.000 0.291 339 S C 0.889 175.411 174.600 -0.129 0.000 1.306 339 S CA 0.431 58.614 58.200 -0.029 0.000 1.056 339 S CB 0.124 63.293 63.200 -0.051 0.000 0.836 339 S HN 1.337 nan 8.310 nan 0.000 0.504 340 I N 1.761 122.186 120.570 -0.241 0.000 3.928 340 I HA 0.236 4.406 4.170 0.000 0.000 0.335 340 I C 0.772 176.814 176.117 -0.125 0.000 1.325 340 I CA -0.288 60.824 61.300 -0.314 0.000 1.107 340 I CB -0.481 37.125 38.000 -0.656 0.000 1.014 340 I HN 0.650 nan 8.210 nan 0.000 0.400 341 T N -2.202 112.349 114.554 -0.006 0.000 1.594 341 T HA 0.324 4.675 4.350 0.000 0.000 0.179 341 T C -0.043 174.682 174.700 0.042 0.000 0.686 341 T CA -0.219 61.933 62.100 0.087 0.000 1.183 341 T CB -0.204 68.784 68.868 0.200 0.000 3.378 341 T HN -0.003 nan 8.240 nan 0.000 0.412 342 D N 1.674 122.104 120.400 0.049 0.000 2.339 342 D HA 0.612 5.253 4.640 0.000 0.000 0.245 342 D C -0.090 176.184 176.300 -0.044 0.000 1.115 342 D CA -0.041 53.969 54.000 0.015 0.000 0.917 342 D CB 0.906 41.716 40.800 0.017 0.000 1.192 342 D HN 0.798 nan 8.370 nan 0.000 0.428 343 A N 1.055 123.843 122.820 -0.054 0.000 2.388 343 A HA 0.444 4.764 4.320 0.000 0.000 0.257 343 A C -0.126 177.310 177.584 -0.248 0.000 1.095 343 A CA -0.378 51.549 52.037 -0.183 0.000 0.791 343 A CB 0.102 19.027 19.000 -0.125 0.000 1.029 343 A HN 0.659 nan 8.150 nan 0.000 0.489 344 C N 1.197 120.255 119.300 -0.404 0.000 2.822 344 C HA 0.724 5.184 4.460 0.000 0.000 0.341 344 C C 0.417 175.163 174.990 -0.406 0.000 1.301 344 C CA -0.692 58.156 59.018 -0.284 0.000 1.706 344 C CB 0.906 28.534 27.740 -0.186 0.000 2.178 344 C HN 0.853 nan 8.230 nan 0.000 0.481 345 I N 0.830 121.347 120.570 -0.089 0.000 2.612 345 I HA 0.676 4.846 4.170 0.000 0.000 0.295 345 I C 0.585 176.715 176.117 0.021 0.000 1.011 345 I CA 0.052 61.379 61.300 0.046 0.000 1.326 345 I CB 0.335 38.424 38.000 0.148 0.000 1.427 345 I HN 0.738 nan 8.210 nan 0.000 0.537 346 G N 3.133 111.970 108.800 0.062 0.000 2.634 346 G HA2 -0.022 3.938 3.960 0.000 0.000 0.255 346 G HA3 -0.022 3.938 3.960 0.000 0.000 0.255 346 G C 0.271 175.279 174.900 0.180 0.000 1.205 346 G CA -0.573 44.598 45.100 0.117 0.000 0.884 346 G HN 1.068 nan 8.290 nan 0.000 0.549 347 W N 0.644 122.006 121.300 0.103 0.000 2.333 347 W HA -0.179 4.482 4.660 0.001 0.000 0.316 347 W C 2.230 178.783 176.519 0.057 0.000 1.215 347 W CA 1.958 59.365 57.345 0.103 0.000 1.278 347 W CB 0.124 29.634 29.460 0.084 0.000 1.154 347 W HN 0.768 nan 8.180 nan 0.000 0.486 348 E N 0.007 120.169 120.200 -0.063 0.000 2.085 348 E HA -0.230 4.120 4.350 0.000 0.000 0.194 348 E C 1.828 178.302 176.600 -0.209 0.000 0.994 348 E CA 2.257 58.556 56.400 -0.169 0.000 0.801 348 E CB -1.503 28.204 29.700 0.012 0.000 0.743 348 E HN 0.163 nan 8.360 nan 0.000 0.453 349 T N 1.353 115.845 114.554 -0.104 0.000 2.788 349 T HA -0.106 4.245 4.350 0.000 0.000 0.268 349 T C 1.925 176.540 174.700 -0.141 0.000 1.044 349 T CA 2.103 64.157 62.100 -0.077 0.000 1.139 349 T CB -0.539 68.335 68.868 0.010 0.000 0.867 349 T HN 0.319 nan 8.240 nan 0.000 0.454 350 T N 2.053 116.479 114.554 -0.214 0.000 2.788 350 T HA -0.086 4.264 4.350 0.000 0.000 0.268 350 T C 1.897 176.362 174.700 -0.391 0.000 1.044 350 T CA 1.016 62.959 62.100 -0.261 0.000 1.139 350 T CB -0.211 68.491 68.868 -0.276 0.000 0.867 350 T HN 0.527 nan 8.240 nan 0.000 0.454 351 E N 0.970 120.822 120.200 -0.580 0.000 2.077 351 E HA -0.148 4.203 4.350 0.000 0.000 0.193 351 E C 2.038 178.497 176.600 -0.234 0.000 0.989 351 E CA 1.141 57.259 56.400 -0.470 0.000 0.800 351 E CB -0.116 29.295 29.700 -0.482 0.000 0.746 351 E HN 0.524 nan 8.360 nan 0.000 0.452 352 D N 0.514 120.805 120.400 -0.181 0.000 2.117 352 D HA -0.128 4.512 4.640 0.000 0.000 0.197 352 D C 2.185 178.434 176.300 -0.084 0.000 0.987 352 D CA 0.835 54.770 54.000 -0.107 0.000 0.829 352 D CB -0.232 40.517 40.800 -0.084 0.000 0.961 352 D HN 0.043 nan 8.370 nan 0.000 0.460 353 V N 1.570 121.434 119.914 -0.083 0.000 2.255 353 V HA -0.231 3.890 4.120 0.000 0.000 0.247 353 V C 2.727 178.808 176.094 -0.022 0.000 1.051 353 V CA 1.296 63.577 62.300 -0.033 0.000 1.018 353 V CB -0.579 31.250 31.823 0.010 0.000 0.641 353 V HN 0.168 nan 8.190 nan 0.000 0.445 354 L N -0.930 120.256 121.223 -0.062 0.000 2.141 354 L HA -0.141 4.199 4.340 0.000 0.000 0.209 354 L C 2.758 179.598 176.870 -0.050 0.000 1.094 354 L CA 1.150 55.957 54.840 -0.055 0.000 0.763 354 L CB -0.501 41.501 42.059 -0.094 0.000 0.908 354 L HN 0.217 nan 8.230 nan 0.000 0.437 355 R N 0.740 121.200 120.500 -0.066 0.000 2.070 355 R HA -0.117 4.223 4.340 0.000 0.000 0.233 355 R C 2.231 178.511 176.300 -0.034 0.000 1.137 355 R CA 1.495 57.565 56.100 -0.050 0.000 0.945 355 R CB -0.280 29.984 30.300 -0.059 0.000 0.845 355 R HN 0.232 nan 8.270 nan 0.000 0.430 356 K N -0.031 120.349 120.400 -0.033 0.000 2.097 356 K HA -0.106 4.214 4.320 0.000 0.000 0.206 356 K C 2.106 178.699 176.600 -0.011 0.000 1.049 356 K CA 1.099 57.372 56.287 -0.024 0.000 0.933 356 K CB -0.249 32.233 32.500 -0.030 0.000 0.717 356 K HN 0.160 nan 8.250 nan 0.000 0.442 357 L N 0.732 121.955 121.223 -0.001 0.000 1.994 357 L HA -0.210 4.130 4.340 0.000 0.000 0.208 357 L C 2.466 179.337 176.870 0.001 0.000 1.071 357 L CA 1.347 56.197 54.840 0.016 0.000 0.745 357 L CB -0.412 41.667 42.059 0.033 0.000 0.892 357 L HN 0.189 nan 8.230 nan 0.000 0.431 358 A N -0.396 122.418 122.820 -0.010 0.000 1.940 358 A HA -0.240 4.080 4.320 0.000 0.000 0.219 358 A C 2.392 179.969 177.584 -0.011 0.000 1.176 358 A CA 1.820 53.849 52.037 -0.013 0.000 0.631 358 A CB -0.839 18.151 19.000 -0.018 0.000 0.814 358 A HN 0.572 nan 8.150 nan 0.000 0.446 359 A N -0.226 122.587 122.820 -0.011 0.000 1.902 359 A HA 0.167 4.487 4.320 0.000 0.000 0.217 359 A C 2.494 180.074 177.584 -0.007 0.000 1.181 359 A CA 2.023 54.054 52.037 -0.010 0.000 0.623 359 A CB -0.967 18.026 19.000 -0.012 0.000 0.818 359 A HN 1.082 nan 8.150 nan 0.000 0.443 360 A N -0.579 122.239 122.820 -0.004 0.000 1.933 360 A HA 0.022 4.342 4.320 0.000 0.000 0.218 360 A C 2.214 179.798 177.584 0.000 0.000 1.175 360 A CA 1.708 53.745 52.037 0.000 0.000 0.628 360 A CB -0.848 18.156 19.000 0.007 0.000 0.814 360 A HN 0.367 nan 8.150 nan 0.000 0.444 361 V N -0.116 119.796 119.914 -0.002 0.000 2.295 361 V HA -0.282 3.838 4.120 0.000 0.000 0.246 361 V C 2.637 178.727 176.094 -0.006 0.000 1.049 361 V CA 2.308 64.605 62.300 -0.005 0.000 1.024 361 V CB -0.800 31.017 31.823 -0.011 0.000 0.648 361 V HN 0.535 nan 8.190 nan 0.000 0.447 362 R N -0.647 119.849 120.500 -0.007 0.000 2.083 362 R HA -0.188 4.152 4.340 0.000 0.000 0.237 362 R C 2.524 178.821 176.300 -0.005 0.000 1.137 362 R CA 1.560 57.657 56.100 -0.007 0.000 0.951 362 R CB -0.389 29.907 30.300 -0.007 0.000 0.851 362 R HN 0.445 nan 8.270 nan 0.000 0.434 363 Q N 0.269 120.067 119.800 -0.004 0.000 2.096 363 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 363 Q C 2.084 178.083 176.000 -0.001 0.000 0.982 363 Q CA 1.347 57.148 55.803 -0.003 0.000 0.850 363 Q CB -0.231 28.506 28.738 -0.002 0.000 0.901 363 Q HN 0.279 nan 8.270 nan 0.000 0.422 364 R N 0.491 120.991 120.500 -0.001 0.000 2.096 364 R HA -0.087 4.253 4.340 0.000 0.000 0.235 364 R C 2.122 178.421 176.300 -0.001 0.000 1.127 364 R CA 0.995 57.095 56.100 0.000 0.000 0.968 364 R CB -0.068 30.233 30.300 0.001 0.000 0.861 364 R HN 0.124 nan 8.270 nan 0.000 0.440 365 R N 0.148 120.646 120.500 -0.003 0.000 2.105 365 R HA -0.167 4.173 4.340 0.000 0.000 0.239 365 R C 2.027 178.325 176.300 -0.003 0.000 1.135 365 R CA 1.746 57.843 56.100 -0.004 0.000 0.967 365 R CB -0.079 30.218 30.300 -0.005 0.000 0.861 365 R HN 0.166 nan 8.270 nan 0.000 0.442 366 E N -0.161 120.038 120.200 -0.002 0.000 2.028 366 E HA -0.121 4.229 4.350 0.000 0.000 0.191 366 E C 1.850 178.450 176.600 -0.001 0.000 0.988 366 E CA 1.128 57.527 56.400 -0.002 0.000 0.799 366 E CB -0.090 29.609 29.700 -0.002 0.000 0.755 366 E HN 0.041 nan 8.360 nan 0.000 0.447 367 V N 2.011 121.925 119.914 0.000 0.000 2.469 367 V HA -0.275 3.845 4.120 0.000 0.000 0.251 367 V C 1.687 177.782 176.094 0.001 0.000 1.064 367 V CA 1.851 64.152 62.300 0.001 0.000 1.066 367 V CB -0.660 31.165 31.823 0.002 0.000 0.667 367 V HN 0.307 nan 8.190 nan 0.000 0.461 368 N N 1.156 119.857 118.700 0.001 0.000 2.381 368 N HA -0.093 4.647 4.740 0.000 0.000 0.182 368 N C 0.947 176.458 175.510 0.001 0.000 1.025 368 N CA 0.767 53.817 53.050 0.001 0.000 0.888 368 N CB -0.151 38.336 38.487 -0.000 0.000 0.965 368 N HN 0.686 nan 8.380 nan 0.000 0.438 369 K N 1.039 121.439 120.400 0.000 0.000 2.319 369 K HA 0.276 4.596 4.320 0.000 0.000 0.237 369 K C -0.063 176.538 176.600 0.001 0.000 1.113 369 K CA -0.476 55.812 56.287 0.001 0.000 1.072 369 K CB 0.853 33.353 32.500 -0.000 0.000 1.734 369 K HN -0.252 nan 8.250 nan 0.000 0.429 370 K N 0.000 120.401 120.400 0.001 0.000 2.780 370 K HA 0.000 4.320 4.320 0.000 0.000 0.191 370 K CA 0.000 56.288 56.287 0.002 0.000 0.838 370 K CB 0.000 32.501 32.500 0.002 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543