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 3mxl_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAADLRAPLT PAGRTVVDLL AGVIPRISAE AADRDRTGTF PVEAFEQFAK DATA SEQUENCE LGLMGATVPA ELGGLGLTRL YDVATALMRL AEADASTALA WHVQLSRGLT DATA SEQUENCE LTYEWQHGTP PVRAMAERLL RAMAEGEAAV CGALKDAPGV VTEXXXXXXX DATA SEQUENCE XXXXXXRKVL VSMAPIATHF FVHAQXXXXX XXVFLAVPVV HRDAPGLTVL DATA SEQUENCE DNWDGLGMRA SGTLEVVXXX XPVRADELLE RGPVXARRDA VLAGQTVSSI DATA SEQUENCE TMLGIYAGIA QAARDIAVGF CAGRGGEPRA GARALVAGLD TRLYALRTTV DATA SEQUENCE GAALTNADAA SVDLSGDPDE RGRRMMTPFQ YAKMTVNELA PAVVDDCLSL DATA SEQUENCE VGGLAYTAGH PLSRLYRDVR AGGFMQPYSY VDAVDYLSGQ ALGL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N 2.672 125.501 122.820 0.015 0.000 1.757 2 A HA 0.791 5.109 4.320 -0.004 0.000 0.205 2 A C 1.031 178.623 177.584 0.013 0.000 1.791 2 A CA 0.877 52.934 52.037 0.034 0.000 1.282 2 A CB 0.236 19.276 19.000 0.067 0.000 1.297 2 A HN 2.056 nan 8.150 nan 0.000 0.422 3 A N 0.493 123.318 122.820 0.008 0.000 3.095 3 A HA -0.097 4.220 4.320 -0.004 0.000 0.248 3 A C 0.033 177.682 177.584 0.109 0.000 1.369 3 A CA 1.443 53.467 52.037 -0.021 0.000 0.843 3 A CB -2.398 16.541 19.000 -0.100 0.000 1.064 3 A HN 1.266 nan 8.150 nan 0.000 0.636 4 D N -0.877 119.609 120.400 0.143 0.000 2.804 4 D HA 0.425 5.063 4.640 -0.004 0.000 0.308 4 D C 0.634 176.972 176.300 0.064 0.000 1.371 4 D CA 0.048 54.072 54.000 0.040 0.000 0.823 4 D CB -0.874 39.878 40.800 -0.081 0.000 1.126 4 D HN 1.037 nan 8.370 nan 0.000 0.467 5 L N -2.223 119.077 121.223 0.129 0.000 3.976 5 L HA -0.377 3.960 4.340 -0.004 0.000 0.418 5 L C 2.138 178.997 176.870 -0.017 0.000 1.177 5 L CA 0.779 55.573 54.840 -0.077 0.000 0.968 5 L CB -2.088 39.898 42.059 -0.121 0.000 1.933 5 L HN 0.465 nan 8.230 nan 0.000 0.976 6 R N 0.234 120.772 120.500 0.062 0.000 2.055 6 R HA 0.550 4.888 4.340 -0.004 0.000 0.228 6 R C 1.010 177.337 176.300 0.045 0.000 1.143 6 R CA 1.900 58.034 56.100 0.056 0.000 0.945 6 R CB -0.242 30.105 30.300 0.079 0.000 0.841 6 R HN 0.744 nan 8.270 nan 0.000 0.429 7 A N 0.161 123.024 122.820 0.073 0.000 2.515 7 A HA 0.694 5.011 4.320 -0.004 0.000 0.298 7 A C -2.838 174.807 177.584 0.101 0.000 1.059 7 A CA -1.559 50.516 52.037 0.063 0.000 0.698 7 A CB 1.751 20.789 19.000 0.064 0.000 1.289 7 A HN 0.313 nan 8.150 nan 0.000 0.404 8 P HA 0.298 nan 4.420 nan 0.000 0.272 8 P C -0.129 177.248 177.300 0.130 0.000 1.230 8 P CA -0.164 62.994 63.100 0.098 0.000 0.788 8 P CB 0.847 32.575 31.700 0.047 0.000 0.949 9 L N 0.212 121.530 121.223 0.158 0.000 2.296 9 L HA 0.156 4.494 4.340 -0.004 0.000 0.193 9 L C 1.651 178.563 176.870 0.070 0.000 1.123 9 L CA 1.348 56.251 54.840 0.105 0.000 0.805 9 L CB -1.653 40.460 42.059 0.091 0.000 1.004 9 L HN 0.407 nan 8.230 nan 0.000 0.478 10 T N 2.682 117.278 114.554 0.070 0.000 2.933 10 T HA 0.003 4.350 4.350 -0.004 0.000 0.306 10 T C -1.448 173.279 174.700 0.045 0.000 1.045 10 T CA -0.949 61.181 62.100 0.050 0.000 1.143 10 T CB 0.593 69.491 68.868 0.049 0.000 1.003 10 T HN 0.081 nan 8.240 nan 0.000 0.540 11 P HA -0.022 nan 4.420 nan 0.000 0.222 11 P C 1.235 178.556 177.300 0.034 0.000 1.147 11 P CA 0.992 64.113 63.100 0.034 0.000 0.790 11 P CB -0.065 31.653 31.700 0.029 0.000 0.780 12 A N 0.713 123.554 122.820 0.035 0.000 1.898 12 A HA -0.010 4.308 4.320 -0.004 0.000 0.216 12 A C 2.537 180.143 177.584 0.036 0.000 1.181 12 A CA 1.886 53.944 52.037 0.034 0.000 0.620 12 A CB -1.766 17.253 19.000 0.033 0.000 0.819 12 A HN 0.319 nan 8.150 nan 0.000 0.442 13 G N -1.408 107.414 108.800 0.037 0.000 2.712 13 G HA2 -0.018 3.940 3.960 -0.004 0.000 0.212 13 G HA3 -0.018 3.940 3.960 -0.004 0.000 0.212 13 G C 1.522 176.446 174.900 0.040 0.000 1.142 13 G CA 0.669 45.790 45.100 0.035 0.000 0.789 13 G HN 0.501 nan 8.290 nan 0.000 0.535 14 R N -0.022 120.502 120.500 0.041 0.000 2.236 14 R HA 0.051 4.388 4.340 -0.004 0.000 0.208 14 R C 2.059 178.382 176.300 0.038 0.000 1.036 14 R CA 1.326 57.450 56.100 0.039 0.000 1.001 14 R CB -0.123 30.200 30.300 0.038 0.000 0.896 14 R HN 0.215 nan 8.270 nan 0.000 0.464 15 T N -0.861 113.716 114.554 0.039 0.000 3.054 15 T HA 0.030 4.378 4.350 -0.004 0.000 0.259 15 T C 1.467 176.195 174.700 0.048 0.000 1.092 15 T CA 0.757 62.880 62.100 0.038 0.000 1.121 15 T CB 0.292 69.181 68.868 0.035 0.000 0.912 15 T HN -0.010 nan 8.240 nan 0.000 0.489 16 V N 1.092 121.042 119.914 0.060 0.000 2.591 16 V HA -0.043 4.075 4.120 -0.004 0.000 0.249 16 V C 2.548 178.697 176.094 0.091 0.000 1.053 16 V CA 0.848 63.201 62.300 0.089 0.000 1.068 16 V CB -0.425 31.466 31.823 0.114 0.000 0.689 16 V HN 0.301 nan 8.190 nan 0.000 0.462 17 V N 2.012 121.967 119.914 0.068 0.000 2.307 17 V HA -0.226 3.891 4.120 -0.004 0.000 0.245 17 V C 2.319 178.440 176.094 0.044 0.000 1.045 17 V CA 2.324 64.659 62.300 0.059 0.000 1.024 17 V CB -0.806 31.042 31.823 0.042 0.000 0.651 17 V HN 0.833 nan 8.190 nan 0.000 0.449 18 D N 0.037 120.458 120.400 0.036 0.000 2.224 18 D HA -0.141 4.496 4.640 -0.004 0.000 0.205 18 D C 1.912 178.225 176.300 0.022 0.000 0.965 18 D CA 0.968 54.983 54.000 0.026 0.000 0.852 18 D CB -0.500 40.313 40.800 0.023 0.000 0.947 18 D HN 0.383 nan 8.370 nan 0.000 0.494 19 L N -0.587 120.653 121.223 0.029 0.000 2.201 19 L HA -0.010 4.328 4.340 -0.004 0.000 0.212 19 L C 2.055 178.937 176.870 0.021 0.000 1.105 19 L CA 0.350 55.204 54.840 0.024 0.000 0.775 19 L CB -0.159 41.921 42.059 0.034 0.000 0.913 19 L HN 0.127 nan 8.230 nan 0.000 0.440 20 L N -0.281 120.957 121.223 0.024 0.000 2.270 20 L HA 0.065 4.403 4.340 -0.004 0.000 0.210 20 L C 2.558 179.435 176.870 0.012 0.000 1.104 20 L CA 1.400 56.248 54.840 0.015 0.000 0.804 20 L CB -0.541 41.525 42.059 0.011 0.000 0.937 20 L HN 0.095 nan 8.230 nan 0.000 0.450 21 A N -0.631 122.197 122.820 0.012 0.000 2.076 21 A HA -0.100 4.218 4.320 -0.004 0.000 0.220 21 A C 2.197 179.776 177.584 -0.009 0.000 1.160 21 A CA 1.476 53.516 52.037 0.005 0.000 0.653 21 A CB -1.219 17.786 19.000 0.009 0.000 0.801 21 A HN 0.495 nan 8.150 nan 0.000 0.455 22 G N -1.432 107.359 108.800 -0.016 0.000 2.623 22 G HA2 0.153 4.110 3.960 -0.004 0.000 0.214 22 G HA3 0.153 4.110 3.960 -0.004 0.000 0.214 22 G C 1.121 175.985 174.900 -0.061 0.000 1.138 22 G CA 1.049 46.129 45.100 -0.034 0.000 0.794 22 G HN 0.362 nan 8.290 nan 0.000 0.535 23 V N 1.078 120.952 119.914 -0.066 0.000 3.565 23 V HA 0.137 4.254 4.120 -0.004 0.000 0.260 23 V C 2.451 178.491 176.094 -0.090 0.000 1.231 23 V CA -0.175 62.050 62.300 -0.125 0.000 1.100 23 V CB 0.052 31.765 31.823 -0.183 0.000 0.807 23 V HN 0.155 nan 8.190 nan 0.000 0.454 24 I N 1.796 122.340 120.570 -0.043 0.000 2.099 24 I HA -0.127 4.040 4.170 -0.004 0.000 0.239 24 I C 0.512 176.606 176.117 -0.038 0.000 1.066 24 I CA 2.049 63.332 61.300 -0.028 0.000 1.324 24 I CB -2.369 35.625 38.000 -0.009 0.000 1.037 24 I HN 0.313 nan 8.210 nan 0.000 0.401 25 P HA -0.226 nan 4.420 nan 0.000 0.215 25 P C 1.697 178.967 177.300 -0.049 0.000 1.157 25 P CA 2.892 65.970 63.100 -0.037 0.000 0.874 25 P CB -0.335 31.345 31.700 -0.033 0.000 0.790 26 R N -0.077 120.382 120.500 -0.069 0.000 2.091 26 R HA -0.145 4.193 4.340 -0.004 0.000 0.238 26 R C 2.238 178.487 176.300 -0.085 0.000 1.136 26 R CA 2.019 58.069 56.100 -0.083 0.000 0.959 26 R CB -2.174 28.057 30.300 -0.115 0.000 0.856 26 R HN 0.272 nan 8.270 nan 0.000 0.437 27 I N -0.274 120.242 120.570 -0.091 0.000 2.716 27 I HA 0.085 4.252 4.170 -0.004 0.000 0.259 27 I C 2.363 178.451 176.117 -0.048 0.000 1.172 27 I CA 1.372 62.624 61.300 -0.081 0.000 1.478 27 I CB 0.068 38.015 38.000 -0.088 0.000 1.104 27 I HN 0.314 nan 8.210 nan 0.000 0.439 28 S N 0.032 115.709 115.700 -0.038 0.000 2.447 28 S HA -0.005 4.462 4.470 -0.004 0.000 0.233 28 S C 2.146 176.731 174.600 -0.025 0.000 1.006 28 S CA 1.094 59.279 58.200 -0.024 0.000 0.957 28 S CB -0.296 62.893 63.200 -0.018 0.000 0.773 28 S HN 0.576 nan 8.310 nan 0.000 0.507 29 A N 0.911 123.712 122.820 -0.031 0.000 1.935 29 A HA 0.162 4.480 4.320 -0.004 0.000 0.214 29 A C 1.835 179.403 177.584 -0.027 0.000 1.178 29 A CA 0.822 52.842 52.037 -0.028 0.000 0.640 29 A CB -0.349 18.633 19.000 -0.031 0.000 0.825 29 A HN 0.615 nan 8.150 nan 0.000 0.447 30 E N 0.141 120.321 120.200 -0.033 0.000 2.481 30 E HA 0.136 4.483 4.350 -0.004 0.000 0.195 30 E C 2.006 178.593 176.600 -0.021 0.000 1.047 30 E CA 0.321 56.704 56.400 -0.029 0.000 0.867 30 E CB -0.136 29.540 29.700 -0.039 0.000 0.858 30 E HN 0.602 nan 8.360 nan 0.000 0.513 31 A N 1.932 124.740 122.820 -0.019 0.000 1.859 31 A HA -0.266 4.052 4.320 -0.004 0.000 0.217 31 A C 2.459 180.044 177.584 0.001 0.000 1.198 31 A CA 2.043 54.076 52.037 -0.008 0.000 0.629 31 A CB -0.855 18.142 19.000 -0.005 0.000 0.830 31 A HN 0.334 nan 8.150 nan 0.000 0.446 32 A N -0.207 122.611 122.820 -0.003 0.000 1.908 32 A HA -0.215 4.103 4.320 -0.004 0.000 0.218 32 A C 1.728 179.315 177.584 0.005 0.000 1.181 32 A CA 2.229 54.266 52.037 0.000 0.000 0.627 32 A CB -0.811 18.183 19.000 -0.010 0.000 0.818 32 A HN 0.547 nan 8.150 nan 0.000 0.445 33 D N -0.716 119.685 120.400 0.001 0.000 2.084 33 D HA -0.097 4.541 4.640 -0.004 0.000 0.196 33 D C 2.191 178.499 176.300 0.013 0.000 0.985 33 D CA 1.357 55.360 54.000 0.004 0.000 0.826 33 D CB -0.284 40.516 40.800 -0.001 0.000 0.978 33 D HN 0.410 nan 8.370 nan 0.000 0.456 34 R N 0.161 120.668 120.500 0.012 0.000 2.120 34 R HA -0.121 4.216 4.340 -0.004 0.000 0.234 34 R C 1.669 177.994 176.300 0.043 0.000 1.123 34 R CA 1.347 57.461 56.100 0.024 0.000 0.975 34 R CB -0.187 30.118 30.300 0.009 0.000 0.866 34 R HN 0.247 nan 8.270 nan 0.000 0.446 35 D N 0.409 120.831 120.400 0.038 0.000 2.097 35 D HA -0.155 4.482 4.640 -0.004 0.000 0.197 35 D C 1.994 178.316 176.300 0.038 0.000 0.984 35 D CA 1.079 55.108 54.000 0.049 0.000 0.826 35 D CB 0.135 40.961 40.800 0.042 0.000 0.973 35 D HN -0.009 nan 8.370 nan 0.000 0.460 36 R N -0.596 119.919 120.500 0.025 0.000 2.073 36 R HA -0.117 4.221 4.340 -0.004 0.000 0.234 36 R C 2.269 178.580 176.300 0.019 0.000 1.134 36 R CA 2.258 58.367 56.100 0.016 0.000 0.952 36 R CB -0.535 29.772 30.300 0.011 0.000 0.850 36 R HN 0.390 nan 8.270 nan 0.000 0.433 37 T N -3.572 110.998 114.554 0.026 0.000 2.896 37 T HA 0.120 4.468 4.350 -0.004 0.000 0.263 37 T C 1.254 175.982 174.700 0.047 0.000 1.050 37 T CA 0.627 62.745 62.100 0.031 0.000 1.140 37 T CB -0.141 68.747 68.868 0.033 0.000 0.877 37 T HN 0.431 nan 8.240 nan 0.000 0.457 38 G N 2.083 110.922 108.800 0.065 0.000 2.370 38 G HA2 -0.088 3.869 3.960 -0.004 0.000 0.268 38 G HA3 -0.088 3.869 3.960 -0.004 0.000 0.268 38 G C 0.002 174.982 174.900 0.133 0.000 1.122 38 G CA 0.021 45.183 45.100 0.104 0.000 0.963 38 G HN 1.276 nan 8.290 nan 0.000 0.500 39 T N -1.783 112.843 114.554 0.121 0.000 2.809 39 T HA 0.615 4.963 4.350 -0.004 0.000 0.284 39 T C 0.018 174.814 174.700 0.160 0.000 0.992 39 T CA -0.902 61.281 62.100 0.139 0.000 0.957 39 T CB 1.712 70.636 68.868 0.094 0.000 0.942 39 T HN 1.059 nan 8.240 nan 0.000 0.439 40 F N 6.152 126.149 119.950 0.078 0.000 2.629 40 F HA 0.286 4.811 4.527 -0.003 0.000 0.377 40 F C -1.494 174.356 175.800 0.084 0.000 1.101 40 F CA -1.618 56.430 58.000 0.079 0.000 1.301 40 F CB 0.786 39.813 39.000 0.044 0.000 1.062 40 F HN 0.434 nan 8.300 nan 0.000 0.583 41 P HA 0.032 nan 4.420 nan 0.000 0.237 41 P C 0.774 178.045 177.300 -0.049 0.000 1.788 41 P CA 0.138 63.100 63.100 -0.229 0.000 1.061 41 P CB 0.269 31.817 31.700 -0.252 0.000 1.967 42 V N 2.714 122.737 119.914 0.182 0.000 2.233 42 V HA -0.262 3.856 4.120 -0.004 0.000 0.247 42 V C 2.757 178.951 176.094 0.166 0.000 1.050 42 V CA 2.373 64.839 62.300 0.277 0.000 1.010 42 V CB -0.998 30.951 31.823 0.211 0.000 0.637 42 V HN 0.395 nan 8.190 nan 0.000 0.444 43 E N 1.583 121.825 120.200 0.071 0.000 2.204 43 E HA -0.132 4.216 4.350 -0.004 0.000 0.194 43 E C 2.087 178.650 176.600 -0.061 0.000 0.989 43 E CA 1.568 57.974 56.400 0.011 0.000 0.824 43 E CB -0.530 29.163 29.700 -0.011 0.000 0.756 43 E HN 0.544 nan 8.360 nan 0.000 0.477 44 A N 0.358 123.126 122.820 -0.086 0.000 2.016 44 A HA 0.020 4.338 4.320 -0.004 0.000 0.217 44 A C 1.847 179.201 177.584 -0.384 0.000 1.162 44 A CA 0.624 52.522 52.037 -0.232 0.000 0.662 44 A CB -0.612 18.268 19.000 -0.199 0.000 0.812 44 A HN 0.216 nan 8.150 nan 0.000 0.450 45 F N 1.004 120.824 119.950 -0.217 0.000 2.219 45 F HA -0.016 4.508 4.527 -0.004 0.000 0.294 45 F C 2.411 178.204 175.800 -0.012 0.000 1.086 45 F CA 1.483 59.460 58.000 -0.039 0.000 1.330 45 F CB -0.069 39.031 39.000 0.166 0.000 1.047 45 F HN 0.505 nan 8.300 nan 0.000 0.495 46 E N -0.206 120.120 120.200 0.211 0.000 2.338 46 E HA -0.276 4.071 4.350 -0.004 0.000 0.197 46 E C 1.893 178.488 176.600 -0.009 0.000 1.007 46 E CA 0.964 57.448 56.400 0.140 0.000 0.849 46 E CB -0.730 29.030 29.700 0.100 0.000 0.774 46 E HN 0.573 nan 8.360 nan 0.000 0.506 47 Q N -0.320 119.365 119.800 -0.192 0.000 2.364 47 Q HA -0.113 4.224 4.340 -0.004 0.000 0.207 47 Q C 1.058 176.897 176.000 -0.269 0.000 0.970 47 Q CA 0.775 56.419 55.803 -0.265 0.000 0.888 47 Q CB -0.014 28.490 28.738 -0.390 0.000 0.951 47 Q HN 0.319 nan 8.270 nan 0.000 0.469 48 F N -0.050 119.806 119.950 -0.156 0.000 2.163 48 F HA 0.009 4.533 4.527 -0.005 0.000 0.297 48 F C 2.393 178.139 175.800 -0.090 0.000 1.094 48 F CA 0.910 58.782 58.000 -0.213 0.000 1.290 48 F CB -0.897 37.864 39.000 -0.398 0.000 1.017 48 F HN 0.131 nan 8.300 nan 0.000 0.483 49 A N 0.501 123.418 122.820 0.162 0.000 1.940 49 A HA -0.226 4.092 4.320 -0.004 0.000 0.219 49 A C 2.380 180.001 177.584 0.062 0.000 1.176 49 A CA 2.595 54.701 52.037 0.115 0.000 0.631 49 A CB -1.230 17.836 19.000 0.111 0.000 0.814 49 A HN 0.326 nan 8.150 nan 0.000 0.446 50 K N -0.805 119.613 120.400 0.029 0.000 2.097 50 K HA 0.068 4.386 4.320 -0.004 0.000 0.206 50 K C 1.816 178.422 176.600 0.009 0.000 1.049 50 K CA 1.763 58.053 56.287 0.005 0.000 0.933 50 K CB -0.833 31.652 32.500 -0.025 0.000 0.717 50 K HN 0.373 nan 8.250 nan 0.000 0.442 51 L N -1.759 119.475 121.223 0.017 0.000 2.168 51 L HA 0.314 4.652 4.340 -0.004 0.000 0.203 51 L C 2.125 179.020 176.870 0.041 0.000 1.078 51 L CA 1.770 56.624 54.840 0.024 0.000 0.780 51 L CB 0.385 42.459 42.059 0.026 0.000 0.939 51 L HN 0.630 nan 8.230 nan 0.000 0.451 52 G N -2.273 106.564 108.800 0.062 0.000 2.227 52 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.168 52 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.168 52 G C 0.760 175.711 174.900 0.084 0.000 1.006 52 G CA 0.140 45.279 45.100 0.065 0.000 0.684 52 G HN 0.120 nan 8.290 nan 0.000 0.489 53 L N 0.322 121.593 121.223 0.080 0.000 2.131 53 L HA 0.173 4.510 4.340 -0.004 0.000 0.210 53 L C 2.704 179.661 176.870 0.146 0.000 1.092 53 L CA 2.309 57.188 54.840 0.064 0.000 0.759 53 L CB -0.466 41.467 42.059 -0.211 0.000 0.903 53 L HN 0.384 nan 8.230 nan 0.000 0.435 54 M N -0.364 119.312 119.600 0.126 0.000 2.539 54 M HA 0.001 4.478 4.480 -0.004 0.000 0.261 54 M C 1.577 177.992 176.300 0.192 0.000 1.069 54 M CA 1.197 56.626 55.300 0.215 0.000 1.081 54 M CB -0.561 32.175 32.600 0.227 0.000 1.412 54 M HN 0.123 nan 8.290 nan 0.000 0.482 55 G N -0.965 107.918 108.800 0.138 0.000 3.453 55 G HA2 0.542 4.500 3.960 -0.004 0.000 0.263 55 G HA3 0.542 4.500 3.960 -0.004 0.000 0.263 55 G C 0.454 175.397 174.900 0.070 0.000 1.060 55 G CA 0.186 45.337 45.100 0.085 0.000 0.793 55 G HN 0.641 nan 8.290 nan 0.000 0.532 56 A N 0.433 123.319 122.820 0.111 0.000 2.307 56 A HA 0.475 4.793 4.320 -0.004 0.000 0.271 56 A C 1.831 179.426 177.584 0.018 0.000 1.188 56 A CA 1.196 53.278 52.037 0.075 0.000 0.810 56 A CB -0.510 18.562 19.000 0.121 0.000 1.123 56 A HN 1.629 nan 8.150 nan 0.000 0.509 57 T N -4.539 110.009 114.554 -0.009 0.000 4.093 57 T HA -0.153 4.195 4.350 -0.004 0.000 0.334 57 T C -0.055 174.633 174.700 -0.020 0.000 0.773 57 T CA 0.935 63.018 62.100 -0.030 0.000 1.900 57 T CB -2.683 66.141 68.868 -0.075 0.000 1.911 57 T HN 1.562 nan 8.240 nan 0.000 0.844 58 V N 1.119 121.023 119.914 -0.016 0.000 2.588 58 V HA 0.568 4.685 4.120 -0.004 0.000 0.304 58 V C -2.210 173.860 176.094 -0.040 0.000 1.042 58 V CA -2.363 59.911 62.300 -0.045 0.000 0.877 58 V CB 2.085 33.873 31.823 -0.058 0.000 0.996 58 V HN 0.106 nan 8.190 nan 0.000 0.425 59 P HA -0.047 nan 4.420 nan 0.000 0.263 59 P C 0.651 177.936 177.300 -0.025 0.000 1.168 59 P CA 0.564 63.653 63.100 -0.019 0.000 0.759 59 P CB 0.615 32.287 31.700 -0.046 0.000 0.782 60 A N 4.396 127.225 122.820 0.014 0.000 1.978 60 A HA -0.219 4.099 4.320 -0.004 0.000 0.220 60 A C 1.728 179.315 177.584 0.005 0.000 1.170 60 A CA 1.738 53.782 52.037 0.012 0.000 0.636 60 A CB -0.941 18.075 19.000 0.027 0.000 0.810 60 A HN 0.725 nan 8.150 nan 0.000 0.448 61 E N -0.677 119.534 120.200 0.019 0.000 2.482 61 E HA 0.006 4.354 4.350 -0.004 0.000 0.196 61 E C 1.204 177.785 176.600 -0.033 0.000 1.047 61 E CA 0.366 56.781 56.400 0.024 0.000 0.869 61 E CB -0.084 29.672 29.700 0.093 0.000 0.836 61 E HN 0.471 nan 8.360 nan 0.000 0.520 62 L N -0.345 120.814 121.223 -0.105 0.000 2.515 62 L HA 0.311 4.648 4.340 -0.004 0.000 0.223 62 L C 1.595 178.396 176.870 -0.115 0.000 1.079 62 L CA 1.367 56.098 54.840 -0.181 0.000 0.857 62 L CB 0.666 42.507 42.059 -0.362 0.000 1.050 62 L HN 0.445 nan 8.230 nan 0.000 0.476 63 G N -1.328 107.428 108.800 -0.074 0.000 4.213 63 G HA2 0.384 4.341 3.960 -0.004 0.000 0.206 63 G HA3 0.384 4.341 3.960 -0.004 0.000 0.206 63 G C 0.319 175.208 174.900 -0.018 0.000 1.421 63 G CA 0.536 45.610 45.100 -0.043 0.000 0.997 63 G HN 0.428 nan 8.290 nan 0.000 0.456 64 G N -0.694 108.097 108.800 -0.014 0.000 2.347 64 G HA2 0.506 4.464 3.960 -0.004 0.000 0.303 64 G HA3 0.506 4.464 3.960 -0.004 0.000 0.303 64 G C -0.459 174.449 174.900 0.013 0.000 1.481 64 G CA -0.346 44.756 45.100 0.004 0.000 0.914 64 G HN 1.296 nan 8.290 nan 0.000 0.638 65 L N -1.062 120.174 121.223 0.021 0.000 3.423 65 L HA -0.135 4.203 4.340 -0.004 0.000 0.671 65 L C 1.129 178.013 176.870 0.023 0.000 1.083 65 L CA 0.498 55.356 54.840 0.029 0.000 1.201 65 L CB -0.945 41.139 42.059 0.041 0.000 1.578 65 L HN 1.386 nan 8.230 nan 0.000 0.839 66 G N 3.337 112.152 108.800 0.025 0.000 2.865 66 G HA2 0.415 4.372 3.960 -0.004 0.000 0.292 66 G HA3 0.415 4.372 3.960 -0.004 0.000 0.292 66 G C -0.329 174.588 174.900 0.028 0.000 0.800 66 G CA -0.363 44.753 45.100 0.027 0.000 1.838 66 G HN 0.262 nan 8.290 nan 0.000 0.535 67 L N 3.132 124.366 121.223 0.019 0.000 2.257 67 L HA 0.544 4.881 4.340 -0.004 0.000 0.290 67 L C 1.318 178.192 176.870 0.007 0.000 1.044 67 L CA 0.050 54.897 54.840 0.012 0.000 0.810 67 L CB 1.631 43.688 42.059 -0.003 0.000 1.193 67 L HN 0.386 nan 8.230 nan 0.000 0.425 68 T N 0.243 114.808 114.554 0.019 0.000 2.986 68 T HA 0.243 4.590 4.350 -0.004 0.000 0.264 68 T C 0.814 175.524 174.700 0.017 0.000 0.964 68 T CA -0.433 61.680 62.100 0.021 0.000 0.895 68 T CB -0.045 68.850 68.868 0.045 0.000 1.163 68 T HN 0.237 nan 8.240 nan 0.000 0.517 69 R N 2.207 122.722 120.500 0.025 0.000 2.291 69 R HA 0.432 4.770 4.340 -0.004 0.000 0.333 69 R C 1.213 177.535 176.300 0.037 0.000 1.082 69 R CA -0.941 55.185 56.100 0.044 0.000 0.948 69 R CB -0.910 29.432 30.300 0.070 0.000 1.009 69 R HN 0.343 nan 8.270 nan 0.000 0.460 70 L N 3.670 124.910 121.223 0.028 0.000 2.127 70 L HA -0.257 4.080 4.340 -0.004 0.000 0.211 70 L C 1.363 178.256 176.870 0.038 0.000 1.089 70 L CA 1.382 56.225 54.840 0.005 0.000 0.757 70 L CB -0.428 41.623 42.059 -0.013 0.000 0.899 70 L HN 0.723 nan 8.230 nan 0.000 0.434 71 Y N 1.061 121.342 120.300 -0.031 0.000 2.224 71 Y HA -0.273 4.274 4.550 -0.004 0.000 0.289 71 Y C 2.044 177.930 175.900 -0.023 0.000 1.146 71 Y CA 1.937 60.024 58.100 -0.021 0.000 1.182 71 Y CB -0.076 38.377 38.460 -0.011 0.000 0.983 71 Y HN 0.236 nan 8.280 nan 0.000 0.524 72 D N -0.885 119.521 120.400 0.010 0.000 2.194 72 D HA -0.120 4.518 4.640 -0.004 0.000 0.204 72 D C 2.302 178.528 176.300 -0.123 0.000 0.964 72 D CA 1.172 55.130 54.000 -0.071 0.000 0.846 72 D CB -0.268 40.551 40.800 0.032 0.000 0.962 72 D HN 0.266 nan 8.370 nan 0.000 0.490 73 V N 0.991 120.836 119.914 -0.114 0.000 2.407 73 V HA -0.218 3.900 4.120 -0.004 0.000 0.248 73 V C 2.341 178.313 176.094 -0.202 0.000 1.055 73 V CA 1.833 64.030 62.300 -0.171 0.000 1.049 73 V CB -0.668 31.062 31.823 -0.155 0.000 0.662 73 V HN 0.234 nan 8.190 nan 0.000 0.455 74 A N -0.777 121.932 122.820 -0.186 0.000 1.930 74 A HA -0.127 4.190 4.320 -0.004 0.000 0.215 74 A C 2.359 179.819 177.584 -0.207 0.000 1.176 74 A CA 1.854 53.781 52.037 -0.183 0.000 0.632 74 A CB -0.731 18.172 19.000 -0.162 0.000 0.819 74 A HN 0.453 nan 8.150 nan 0.000 0.445 75 T N 0.298 114.685 114.554 -0.278 0.000 2.833 75 T HA -0.003 4.345 4.350 -0.004 0.000 0.269 75 T C 2.121 176.752 174.700 -0.115 0.000 1.054 75 T CA 1.386 63.344 62.100 -0.237 0.000 1.135 75 T CB -0.282 68.423 68.868 -0.272 0.000 0.869 75 T HN 0.562 nan 8.240 nan 0.000 0.466 76 A N 1.247 124.005 122.820 -0.103 0.000 1.854 76 A HA 0.071 4.389 4.320 -0.004 0.000 0.214 76 A C 2.063 179.658 177.584 0.017 0.000 1.192 76 A CA 1.004 53.031 52.037 -0.016 0.000 0.611 76 A CB -0.784 18.186 19.000 -0.050 0.000 0.832 76 A HN 0.354 nan 8.150 nan 0.000 0.442 77 L N -0.624 120.543 121.223 -0.093 0.000 2.261 77 L HA -0.142 4.195 4.340 -0.004 0.000 0.216 77 L C 2.565 179.421 176.870 -0.023 0.000 1.114 77 L CA 2.069 56.877 54.840 -0.054 0.000 0.777 77 L CB -0.658 41.319 42.059 -0.136 0.000 0.910 77 L HN 0.625 nan 8.230 nan 0.000 0.440 78 M N -1.727 117.846 119.600 -0.045 0.000 2.193 78 M HA -0.114 4.363 4.480 -0.004 0.000 0.265 78 M C 2.329 178.626 176.300 -0.005 0.000 1.071 78 M CA 1.206 56.484 55.300 -0.037 0.000 1.140 78 M CB -0.069 32.498 32.600 -0.055 0.000 1.369 78 M HN 0.038 nan 8.290 nan 0.000 0.423 79 R N 0.635 121.141 120.500 0.010 0.000 2.091 79 R HA -0.132 4.205 4.340 -0.004 0.000 0.238 79 R C 2.194 178.519 176.300 0.041 0.000 1.136 79 R CA 1.353 57.469 56.100 0.027 0.000 0.959 79 R CB -1.413 28.910 30.300 0.039 0.000 0.856 79 R HN 0.419 nan 8.270 nan 0.000 0.437 80 L N 0.625 121.893 121.223 0.074 0.000 2.109 80 L HA 0.053 4.390 4.340 -0.004 0.000 0.207 80 L C 2.191 179.090 176.870 0.049 0.000 1.086 80 L CA 1.756 56.644 54.840 0.080 0.000 0.760 80 L CB -0.614 41.545 42.059 0.167 0.000 0.910 80 L HN 0.119 nan 8.230 nan 0.000 0.437 81 A N -0.867 121.970 122.820 0.029 0.000 2.019 81 A HA -0.210 4.107 4.320 -0.004 0.000 0.219 81 A C 2.133 179.718 177.584 0.000 0.000 1.164 81 A CA 1.673 53.706 52.037 -0.005 0.000 0.644 81 A CB -0.594 18.373 19.000 -0.055 0.000 0.805 81 A HN 0.608 nan 8.150 nan 0.000 0.449 82 E N -0.393 119.813 120.200 0.009 0.000 2.204 82 E HA -0.101 4.247 4.350 -0.004 0.000 0.195 82 E C 2.162 178.771 176.600 0.015 0.000 0.990 82 E CA 0.787 57.196 56.400 0.015 0.000 0.821 82 E CB -0.176 29.534 29.700 0.018 0.000 0.750 82 E HN 0.679 nan 8.360 nan 0.000 0.477 83 A N 0.956 123.785 122.820 0.014 0.000 1.844 83 A HA -0.038 4.280 4.320 -0.004 0.000 0.212 83 A C 0.851 178.440 177.584 0.008 0.000 1.221 83 A CA 0.739 52.781 52.037 0.008 0.000 0.607 83 A CB 0.358 19.361 19.000 0.005 0.000 0.878 83 A HN 0.121 nan 8.150 nan 0.000 0.451 84 D N -2.811 117.597 120.400 0.013 0.000 2.855 84 D HA 0.607 5.245 4.640 -0.004 0.000 0.241 84 D C 0.480 176.792 176.300 0.021 0.000 1.277 84 D CA 0.214 54.223 54.000 0.016 0.000 0.918 84 D CB 1.727 42.533 40.800 0.012 0.000 1.462 84 D HN 0.153 nan 8.370 nan 0.000 0.559 85 A N 2.542 125.370 122.820 0.013 0.000 1.877 85 A HA -0.114 4.204 4.320 -0.004 0.000 0.216 85 A C 2.090 179.685 177.584 0.019 0.000 1.186 85 A CA 1.754 53.782 52.037 -0.015 0.000 0.620 85 A CB -0.421 18.560 19.000 -0.033 0.000 0.822 85 A HN 0.535 nan 8.150 nan 0.000 0.443 86 S N -0.294 115.439 115.700 0.055 0.000 2.365 86 S HA -0.201 4.266 4.470 -0.004 0.000 0.225 86 S C 2.268 176.942 174.600 0.123 0.000 1.039 86 S CA 2.270 60.527 58.200 0.095 0.000 1.033 86 S CB -0.705 62.559 63.200 0.106 0.000 0.887 86 S HN 0.908 nan 8.310 nan 0.000 0.447 87 T N 0.688 115.302 114.554 0.100 0.000 2.821 87 T HA 0.083 4.430 4.350 -0.004 0.000 0.267 87 T C 1.910 176.759 174.700 0.250 0.000 1.046 87 T CA 1.114 63.311 62.100 0.162 0.000 1.139 87 T CB -0.574 68.335 68.868 0.068 0.000 0.871 87 T HN 0.346 nan 8.240 nan 0.000 0.454 88 A N 1.468 124.390 122.820 0.170 0.000 1.933 88 A HA 0.097 4.414 4.320 -0.004 0.000 0.218 88 A C 2.313 180.007 177.584 0.184 0.000 1.175 88 A CA 1.473 53.626 52.037 0.193 0.000 0.628 88 A CB -0.965 18.083 19.000 0.080 0.000 0.814 88 A HN 0.446 nan 8.150 nan 0.000 0.444 89 L N -0.508 120.790 121.223 0.125 0.000 2.083 89 L HA -0.078 4.260 4.340 -0.004 0.000 0.209 89 L C 2.717 179.729 176.870 0.235 0.000 1.083 89 L CA 1.997 56.900 54.840 0.105 0.000 0.752 89 L CB -0.583 41.514 42.059 0.062 0.000 0.899 89 L HN 0.362 nan 8.230 nan 0.000 0.433 90 A N -1.598 121.418 122.820 0.326 0.000 1.872 90 A HA -0.249 4.069 4.320 -0.004 0.000 0.214 90 A C 2.077 179.981 177.584 0.533 0.000 1.187 90 A CA 1.287 53.574 52.037 0.418 0.000 0.614 90 A CB -1.450 17.909 19.000 0.597 0.000 0.826 90 A HN 0.668 nan 8.150 nan 0.000 0.442 91 W N 1.052 122.598 121.300 0.409 0.000 2.424 91 W HA -0.205 4.451 4.660 -0.006 0.000 0.264 91 W C 1.872 178.475 176.519 0.141 0.000 1.229 91 W CA 1.457 58.980 57.345 0.296 0.000 1.208 91 W CB -0.742 28.685 29.460 -0.056 0.000 1.127 91 W HN 0.707 nan 8.180 nan 0.000 0.588 92 H N -0.765 118.327 119.070 0.036 0.000 2.395 92 H HA -0.121 4.433 4.556 -0.003 0.000 0.299 92 H C 1.994 177.279 175.328 -0.072 0.000 1.070 92 H CA 2.865 58.829 56.048 -0.139 0.000 1.356 92 H CB -0.383 29.330 29.762 -0.081 0.000 1.401 92 H HN -0.074 nan 8.280 nan 0.000 0.524 93 V N 0.699 120.556 119.914 -0.095 0.000 2.324 93 V HA -0.301 3.816 4.120 -0.004 0.000 0.250 93 V C 2.543 178.555 176.094 -0.137 0.000 1.060 93 V CA 2.217 64.433 62.300 -0.141 0.000 1.042 93 V CB -0.927 30.903 31.823 0.011 0.000 0.650 93 V HN 0.443 nan 8.190 nan 0.000 0.450 94 Q N 0.529 120.317 119.800 -0.019 0.000 1.990 94 Q HA -0.107 4.230 4.340 -0.004 0.000 0.200 94 Q C 2.074 178.020 176.000 -0.090 0.000 0.980 94 Q CA 1.845 57.660 55.803 0.021 0.000 0.832 94 Q CB -0.532 28.339 28.738 0.222 0.000 0.897 94 Q HN 0.605 nan 8.270 nan 0.000 0.427 95 L N 0.525 121.621 121.223 -0.212 0.000 2.187 95 L HA -0.198 4.139 4.340 -0.004 0.000 0.213 95 L C 2.563 179.274 176.870 -0.265 0.000 1.100 95 L CA 1.117 55.780 54.840 -0.294 0.000 0.765 95 L CB -0.699 41.035 42.059 -0.541 0.000 0.904 95 L HN 0.314 nan 8.230 nan 0.000 0.437 96 S N 0.334 115.826 115.700 -0.347 0.000 2.349 96 S HA -0.223 4.245 4.470 -0.004 0.000 0.216 96 S C 2.095 176.584 174.600 -0.186 0.000 1.033 96 S CA 1.451 59.446 58.200 -0.341 0.000 1.021 96 S CB -0.061 62.847 63.200 -0.488 0.000 0.968 96 S HN 0.266 nan 8.310 nan 0.000 0.426 97 R N 0.791 121.207 120.500 -0.139 0.000 2.170 97 R HA -0.003 4.335 4.340 -0.004 0.000 0.242 97 R C 2.342 178.612 176.300 -0.049 0.000 1.145 97 R CA 1.207 57.265 56.100 -0.071 0.000 0.984 97 R CB -1.227 29.062 30.300 -0.019 0.000 0.869 97 R HN 0.576 nan 8.270 nan 0.000 0.455 98 G N 0.352 109.111 108.800 -0.068 0.000 2.513 98 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.219 98 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.219 98 G C 1.088 175.971 174.900 -0.027 0.000 1.160 98 G CA 0.730 45.801 45.100 -0.050 0.000 0.767 98 G HN 0.142 nan 8.290 nan 0.000 0.571 99 L N 0.612 121.808 121.223 -0.044 0.000 2.162 99 L HA 0.033 4.371 4.340 -0.004 0.000 0.205 99 L C 3.058 179.946 176.870 0.029 0.000 1.086 99 L CA 1.640 56.473 54.840 -0.012 0.000 0.778 99 L CB -1.625 40.401 42.059 -0.055 0.000 0.928 99 L HN 0.208 nan 8.230 nan 0.000 0.446 100 T N 0.769 115.320 114.554 -0.006 0.000 2.708 100 T HA -0.148 4.200 4.350 -0.004 0.000 0.266 100 T C 2.139 176.901 174.700 0.103 0.000 1.037 100 T CA 1.187 63.301 62.100 0.023 0.000 1.146 100 T CB -0.207 68.631 68.868 -0.050 0.000 0.865 100 T HN 0.178 nan 8.240 nan 0.000 0.435 101 L N 0.523 121.791 121.223 0.075 0.000 2.056 101 L HA -0.069 4.268 4.340 -0.004 0.000 0.207 101 L C 2.936 179.905 176.870 0.165 0.000 1.078 101 L CA 1.169 56.072 54.840 0.106 0.000 0.749 101 L CB -1.274 40.817 42.059 0.054 0.000 0.901 101 L HN 0.248 nan 8.230 nan 0.000 0.433 102 T N -1.078 113.566 114.554 0.151 0.000 2.849 102 T HA -0.252 4.095 4.350 -0.004 0.000 0.270 102 T C 1.617 176.490 174.700 0.289 0.000 1.066 102 T CA 1.431 63.669 62.100 0.231 0.000 1.130 102 T CB -0.280 68.689 68.868 0.169 0.000 0.864 102 T HN 0.348 nan 8.240 nan 0.000 0.481 103 Y N 1.143 121.522 120.300 0.132 0.000 2.448 103 Y HA 0.162 4.710 4.550 -0.004 0.000 0.289 103 Y C 2.245 178.231 175.900 0.145 0.000 1.114 103 Y CA 0.813 59.000 58.100 0.144 0.000 1.235 103 Y CB 0.062 38.581 38.460 0.099 0.000 1.045 103 Y HN 0.067 nan 8.280 nan 0.000 0.554 104 E N -0.642 119.632 120.200 0.123 0.000 2.158 104 E HA -0.158 4.189 4.350 -0.004 0.000 0.191 104 E C 1.735 178.369 176.600 0.058 0.000 0.982 104 E CA 1.265 57.692 56.400 0.046 0.000 0.823 104 E CB -0.595 29.179 29.700 0.123 0.000 0.766 104 E HN 0.560 nan 8.360 nan 0.000 0.468 105 W N 1.136 122.390 121.300 -0.077 0.000 2.418 105 W HA -0.068 4.588 4.660 -0.007 0.000 0.292 105 W C 1.738 178.164 176.519 -0.155 0.000 1.213 105 W CA 1.508 58.801 57.345 -0.088 0.000 1.283 105 W CB -0.073 29.354 29.460 -0.056 0.000 1.119 105 W HN 0.100 nan 8.180 nan 0.000 0.542 106 Q N -1.937 117.682 119.800 -0.301 0.000 2.250 106 Q HA -0.051 4.286 4.340 -0.004 0.000 0.200 106 Q C 0.342 175.868 176.000 -0.789 0.000 0.941 106 Q CA 0.866 56.271 55.803 -0.663 0.000 0.872 106 Q CB -0.017 28.357 28.738 -0.606 0.000 0.965 106 Q HN 0.240 nan 8.270 nan 0.000 0.480 107 H N -0.456 118.384 119.070 -0.383 0.000 2.500 107 H HA 0.453 5.007 4.556 -0.004 0.000 0.243 107 H C -0.432 174.697 175.328 -0.332 0.000 1.318 107 H CA -0.003 55.801 56.048 -0.406 0.000 1.077 107 H CB 0.573 29.957 29.762 -0.631 0.000 1.748 107 H HN 0.120 nan 8.280 nan 0.000 0.556 108 G N 0.477 109.184 108.800 -0.154 0.000 2.619 108 G HA2 0.332 4.290 3.960 -0.004 0.000 0.296 108 G HA3 0.332 4.290 3.960 -0.004 0.000 0.296 108 G C -0.081 174.781 174.900 -0.065 0.000 1.334 108 G CA -0.773 44.276 45.100 -0.085 0.000 0.934 108 G HN 0.160 nan 8.290 nan 0.000 0.476 109 T N 0.170 114.702 114.554 -0.036 0.000 2.903 109 T HA 0.211 4.559 4.350 -0.004 0.000 0.314 109 T C -1.422 173.262 174.700 -0.027 0.000 1.078 109 T CA -0.619 61.462 62.100 -0.031 0.000 1.114 109 T CB 1.498 70.354 68.868 -0.020 0.000 0.987 109 T HN 0.134 nan 8.240 nan 0.000 0.548 110 P HA -0.105 nan 4.420 nan 0.000 0.216 110 P C -1.051 176.246 177.300 -0.006 0.000 1.154 110 P CA 1.348 64.435 63.100 -0.022 0.000 0.865 110 P CB -0.961 30.724 31.700 -0.025 0.000 0.789 111 P HA -0.118 nan 4.420 nan 0.000 0.216 111 P C 1.549 178.854 177.300 0.009 0.000 1.153 111 P CA 1.767 64.866 63.100 -0.001 0.000 0.848 111 P CB -0.551 31.145 31.700 -0.006 0.000 0.787 112 V N -2.494 117.429 119.914 0.016 0.000 3.235 112 V HA 0.167 4.284 4.120 -0.004 0.000 0.259 112 V C 2.655 178.782 176.094 0.056 0.000 1.133 112 V CA 0.849 63.171 62.300 0.036 0.000 1.128 112 V CB -1.342 30.509 31.823 0.047 0.000 0.757 112 V HN -0.072 nan 8.190 nan 0.000 0.469 113 R N 0.787 121.315 120.500 0.047 0.000 2.193 113 R HA 0.157 4.494 4.340 -0.004 0.000 0.213 113 R C 2.125 178.508 176.300 0.137 0.000 1.055 113 R CA 1.225 57.376 56.100 0.085 0.000 0.995 113 R CB -0.286 30.018 30.300 0.007 0.000 0.893 113 R HN 0.566 nan 8.270 nan 0.000 0.459 114 A N 1.184 124.051 122.820 0.077 0.000 1.897 114 A HA -0.144 4.173 4.320 -0.004 0.000 0.215 114 A C 2.072 179.687 177.584 0.051 0.000 1.181 114 A CA 1.311 53.390 52.037 0.070 0.000 0.620 114 A CB -0.328 18.692 19.000 0.034 0.000 0.821 114 A HN 0.512 nan 8.150 nan 0.000 0.443 115 M N -0.698 118.918 119.600 0.027 0.000 2.476 115 M HA 0.341 4.818 4.480 -0.004 0.000 0.262 115 M C 1.735 178.026 176.300 -0.015 0.000 1.079 115 M CA 1.444 56.736 55.300 -0.013 0.000 1.104 115 M CB -0.659 31.920 32.600 -0.035 0.000 1.409 115 M HN 0.165 nan 8.290 nan 0.000 0.467 116 A N 0.522 123.368 122.820 0.044 0.000 1.930 116 A HA -0.099 4.219 4.320 -0.004 0.000 0.217 116 A C 2.186 179.726 177.584 -0.073 0.000 1.175 116 A CA 1.621 53.684 52.037 0.043 0.000 0.627 116 A CB -0.592 18.511 19.000 0.171 0.000 0.815 116 A HN 0.579 nan 8.150 nan 0.000 0.443 117 E N 0.129 120.297 120.200 -0.052 0.000 2.023 117 E HA -0.204 4.143 4.350 -0.004 0.000 0.196 117 E C 2.246 178.762 176.600 -0.140 0.000 1.003 117 E CA 1.320 57.627 56.400 -0.154 0.000 0.809 117 E CB -0.361 29.332 29.700 -0.011 0.000 0.755 117 E HN 0.614 nan 8.360 nan 0.000 0.449 118 R N 0.296 120.744 120.500 -0.086 0.000 2.119 118 R HA -0.144 4.193 4.340 -0.004 0.000 0.246 118 R C 2.569 178.795 176.300 -0.123 0.000 1.146 118 R CA 1.271 57.318 56.100 -0.088 0.000 0.962 118 R CB -0.350 29.904 30.300 -0.076 0.000 0.863 118 R HN 0.184 nan 8.270 nan 0.000 0.442 119 L N -0.521 120.609 121.223 -0.155 0.000 2.145 119 L HA -0.061 4.277 4.340 -0.004 0.000 0.201 119 L C 2.256 179.043 176.870 -0.138 0.000 1.075 119 L CA 0.246 54.975 54.840 -0.186 0.000 0.773 119 L CB -0.309 41.619 42.059 -0.218 0.000 0.936 119 L HN 0.130 nan 8.230 nan 0.000 0.451 120 L N 0.300 121.429 121.223 -0.156 0.000 2.079 120 L HA -0.198 4.139 4.340 -0.004 0.000 0.210 120 L C 2.699 179.465 176.870 -0.173 0.000 1.081 120 L CA 1.712 56.445 54.840 -0.178 0.000 0.752 120 L CB -0.515 41.370 42.059 -0.289 0.000 0.896 120 L HN 0.126 nan 8.230 nan 0.000 0.433 121 R N -1.163 119.229 120.500 -0.180 0.000 2.153 121 R HA -0.027 4.310 4.340 -0.004 0.000 0.218 121 R C 2.077 178.330 176.300 -0.077 0.000 1.072 121 R CA 0.943 56.960 56.100 -0.138 0.000 0.990 121 R CB -0.140 30.080 30.300 -0.134 0.000 0.889 121 R HN 0.447 nan 8.270 nan 0.000 0.452 122 A N 1.467 124.248 122.820 -0.065 0.000 1.929 122 A HA -0.116 4.202 4.320 -0.004 0.000 0.216 122 A C 2.070 179.652 177.584 -0.002 0.000 1.176 122 A CA 1.293 53.317 52.037 -0.023 0.000 0.628 122 A CB -0.332 18.663 19.000 -0.009 0.000 0.816 122 A HN 0.523 nan 8.150 nan 0.000 0.444 123 M N -1.918 117.675 119.600 -0.012 0.000 2.561 123 M HA 0.450 4.927 4.480 -0.004 0.000 0.238 123 M C 1.685 177.994 176.300 0.015 0.000 1.131 123 M CA 0.805 56.114 55.300 0.016 0.000 1.046 123 M CB -0.128 32.482 32.600 0.017 0.000 1.532 123 M HN 0.176 nan 8.290 nan 0.000 0.497 124 A N 1.339 124.152 122.820 -0.012 0.000 1.898 124 A HA -0.141 4.176 4.320 -0.004 0.000 0.216 124 A C 2.114 179.706 177.584 0.013 0.000 1.181 124 A CA 2.101 54.130 52.037 -0.013 0.000 0.620 124 A CB -0.383 18.591 19.000 -0.044 0.000 0.819 124 A HN 0.547 nan 8.150 nan 0.000 0.442 125 E N -1.972 118.237 120.200 0.016 0.000 2.251 125 E HA 0.265 4.612 4.350 -0.004 0.000 0.194 125 E C 1.072 177.700 176.600 0.046 0.000 0.964 125 E CA 1.137 57.553 56.400 0.027 0.000 0.868 125 E CB 0.261 29.971 29.700 0.017 0.000 0.828 125 E HN 0.746 nan 8.360 nan 0.000 0.481 126 G N 0.224 109.054 108.800 0.050 0.000 2.198 126 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.156 126 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.156 126 G C 0.802 175.734 174.900 0.053 0.000 1.012 126 G CA 0.224 45.366 45.100 0.071 0.000 0.692 126 G HN 0.154 nan 8.290 nan 0.000 0.492 127 E N 0.089 120.311 120.200 0.038 0.000 2.110 127 E HA 0.150 4.497 4.350 -0.004 0.000 0.193 127 E C 1.359 177.974 176.600 0.026 0.000 0.988 127 E CA 1.385 57.804 56.400 0.032 0.000 0.804 127 E CB 0.133 29.852 29.700 0.032 0.000 0.745 127 E HN 1.036 nan 8.360 nan 0.000 0.458 128 A N 0.354 123.197 122.820 0.039 0.000 2.356 128 A HA 0.666 4.983 4.320 -0.004 0.000 0.310 128 A C -0.914 176.688 177.584 0.030 0.000 1.075 128 A CA -0.260 51.800 52.037 0.039 0.000 0.746 128 A CB 1.715 20.836 19.000 0.202 0.000 1.221 128 A HN 0.047 nan 8.150 nan 0.000 0.443 129 A N 1.972 124.759 122.820 -0.055 0.000 2.258 129 A HA 0.623 4.941 4.320 -0.004 0.000 0.316 129 A C -0.298 177.217 177.584 -0.116 0.000 1.279 129 A CA -0.493 51.508 52.037 -0.061 0.000 0.876 129 A CB 0.701 19.637 19.000 -0.106 0.000 1.170 129 A HN 1.747 nan 8.150 nan 0.000 0.520 130 V N 3.241 123.129 119.914 -0.043 0.000 2.567 130 V HA 0.555 4.673 4.120 -0.004 0.000 0.289 130 V C -0.184 175.881 176.094 -0.048 0.000 1.049 130 V CA -0.195 62.082 62.300 -0.039 0.000 0.969 130 V CB 0.769 32.611 31.823 0.032 0.000 0.995 130 V HN 1.037 nan 8.190 nan 0.000 0.471 131 C N 3.808 123.084 119.300 -0.039 0.000 2.913 131 C HA 0.905 5.362 4.460 -0.004 0.000 0.322 131 C C 0.487 175.598 174.990 0.203 0.000 1.292 131 C CA -0.461 58.600 59.018 0.072 0.000 1.649 131 C CB 1.708 29.542 27.740 0.156 0.000 2.139 131 C HN 1.083 nan 8.230 nan 0.000 0.475 132 G N 0.457 109.364 108.800 0.179 0.000 2.675 132 G HA2 0.594 4.551 3.960 -0.004 0.000 0.297 132 G HA3 0.594 4.551 3.960 -0.004 0.000 0.297 132 G C -0.578 174.405 174.900 0.139 0.000 1.399 132 G CA -0.051 45.155 45.100 0.178 0.000 0.981 132 G HN 1.161 nan 8.290 nan 0.000 0.519 133 A N 3.120 126.057 122.820 0.195 0.000 2.798 133 A HA 0.515 4.832 4.320 -0.004 0.000 0.316 133 A C 0.857 178.477 177.584 0.059 0.000 1.506 133 A CA -0.380 51.712 52.037 0.090 0.000 1.162 133 A CB 0.324 19.362 19.000 0.064 0.000 1.138 133 A HN 0.722 nan 8.150 nan 0.000 0.532 134 L N 2.166 123.331 121.223 -0.097 0.000 2.194 134 L HA 0.301 4.639 4.340 -0.004 0.000 0.197 134 L C 1.137 177.910 176.870 -0.162 0.000 1.106 134 L CA 1.400 56.046 54.840 -0.323 0.000 0.785 134 L CB -0.564 41.234 42.059 -0.435 0.000 0.960 134 L HN 0.533 nan 8.230 nan 0.000 0.465 135 K N 1.324 121.660 120.400 -0.107 0.000 2.447 135 K HA 0.003 4.320 4.320 -0.004 0.000 0.281 135 K C -0.793 175.792 176.600 -0.025 0.000 1.031 135 K CA 0.008 56.262 56.287 -0.054 0.000 1.019 135 K CB 0.105 32.582 32.500 -0.039 0.000 0.918 135 K HN 0.290 nan 8.250 nan 0.000 0.476 136 D N 1.875 122.271 120.400 -0.007 0.000 2.313 136 D HA 0.215 4.852 4.640 -0.004 0.000 0.247 136 D C -0.360 175.942 176.300 0.003 0.000 1.094 136 D CA -0.042 53.961 54.000 0.004 0.000 0.925 136 D CB 1.187 41.995 40.800 0.015 0.000 1.188 136 D HN 0.606 nan 8.370 nan 0.000 0.430 137 A N 2.138 124.959 122.820 0.003 0.000 2.351 137 A HA 0.416 4.734 4.320 -0.004 0.000 0.257 137 A C -2.188 175.401 177.584 0.009 0.000 1.087 137 A CA -1.150 50.890 52.037 0.005 0.000 0.798 137 A CB -0.040 18.961 19.000 0.002 0.000 1.033 137 A HN 0.393 nan 8.150 nan 0.000 0.488 138 P HA 0.271 nan 4.420 nan 0.000 0.263 138 P C 1.086 178.392 177.300 0.010 0.000 1.195 138 P CA 1.901 65.008 63.100 0.012 0.000 0.762 138 P CB 0.698 32.405 31.700 0.012 0.000 0.799 139 G N 1.834 110.641 108.800 0.010 0.000 2.454 139 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.225 139 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.225 139 G C 0.091 174.996 174.900 0.008 0.000 1.138 139 G CA -0.019 45.086 45.100 0.009 0.000 0.667 139 G HN 0.536 nan 8.290 nan 0.000 0.512 140 V N 1.645 121.564 119.914 0.008 0.000 2.498 140 V HA 0.569 4.686 4.120 -0.004 0.000 0.279 140 V C 0.418 176.519 176.094 0.011 0.000 1.048 140 V CA -0.340 61.965 62.300 0.008 0.000 0.967 140 V CB 1.708 33.534 31.823 0.005 0.000 0.988 140 V HN 0.460 nan 8.190 nan 0.000 0.473 141 V N 4.266 124.188 119.914 0.013 0.000 2.325 141 V HA 0.221 4.338 4.120 -0.004 0.000 0.280 141 V C 0.432 176.539 176.094 0.022 0.000 1.016 141 V CA -0.522 61.789 62.300 0.018 0.000 0.818 141 V CB 1.460 33.293 31.823 0.017 0.000 1.019 141 V HN 1.013 nan 8.190 nan 0.000 0.434 142 T N 4.269 118.839 114.554 0.027 0.000 2.923 142 T HA 0.401 4.748 4.350 -0.004 0.000 0.320 142 T C 0.383 175.104 174.700 0.036 0.000 1.074 142 T CA 1.219 63.339 62.100 0.033 0.000 1.131 142 T CB 0.390 69.287 68.868 0.049 0.000 1.058 142 T HN 1.128 nan 8.240 nan 0.000 0.535 158 K N 2.369 122.740 120.400 -0.048 0.000 2.138 158 K HA 0.550 4.868 4.320 -0.004 0.000 0.263 158 K C 0.270 176.839 176.600 -0.053 0.000 0.965 158 K CA -0.802 55.459 56.287 -0.044 0.000 0.868 158 K CB 2.412 34.882 32.500 -0.050 0.000 1.083 158 K HN 0.541 nan 8.250 nan 0.000 0.443 159 V N -1.121 118.771 119.914 -0.037 0.000 3.019 159 V HA 0.456 4.574 4.120 -0.004 0.000 0.317 159 V C 0.466 176.529 176.094 -0.052 0.000 1.094 159 V CA -1.193 61.089 62.300 -0.030 0.000 1.000 159 V CB 1.263 33.090 31.823 0.006 0.000 1.060 159 V HN 0.596 nan 8.190 nan 0.000 0.443 160 L N -0.267 120.908 121.223 -0.080 0.000 3.898 160 L HA -0.120 4.218 4.340 -0.004 0.000 0.407 160 L C 0.103 176.881 176.870 -0.154 0.000 1.207 160 L CA 0.615 55.365 54.840 -0.151 0.000 0.931 160 L CB -2.429 39.580 42.059 -0.083 0.000 2.014 160 L HN 0.740 nan 8.230 nan 0.000 0.858 161 V N 0.179 120.007 119.914 -0.143 0.000 2.339 161 V HA 0.281 4.399 4.120 -0.004 0.000 0.261 161 V C 1.349 177.373 176.094 -0.117 0.000 1.058 161 V CA -0.160 62.083 62.300 -0.094 0.000 0.897 161 V CB 1.325 33.111 31.823 -0.061 0.000 1.052 161 V HN 0.396 nan 8.190 nan 0.000 0.480 162 S N 5.177 120.816 115.700 -0.102 0.000 2.568 162 S HA 0.269 4.737 4.470 -0.004 0.000 0.282 162 S C 0.768 175.326 174.600 -0.070 0.000 1.338 162 S CA -0.134 58.011 58.200 -0.091 0.000 1.045 162 S CB 0.155 63.348 63.200 -0.012 0.000 0.873 162 S HN 1.017 nan 8.310 nan 0.000 0.516 163 M N 1.185 120.714 119.600 -0.119 0.000 2.297 163 M HA -0.292 4.186 4.480 -0.004 0.000 0.200 163 M C 0.603 176.693 176.300 -0.349 0.000 0.414 163 M CA 0.694 55.801 55.300 -0.322 0.000 0.449 163 M CB -1.369 31.148 32.600 -0.139 0.000 1.436 163 M HN 0.793 nan 8.290 nan 0.000 0.912 164 A N 0.572 123.222 122.820 -0.284 0.000 1.943 164 A HA 0.168 4.485 4.320 -0.004 0.000 0.213 164 A C -0.369 177.127 177.584 -0.147 0.000 1.181 164 A CA 0.930 52.927 52.037 -0.066 0.000 0.653 164 A CB -0.832 18.158 19.000 -0.016 0.000 0.833 164 A HN 0.666 nan 8.150 nan 0.000 0.451 165 P HA -0.086 nan 4.420 nan 0.000 0.222 165 P C 0.927 178.058 177.300 -0.282 0.000 1.147 165 P CA 0.903 63.830 63.100 -0.288 0.000 0.790 165 P CB 0.023 31.529 31.700 -0.323 0.000 0.780 166 I N -1.562 118.744 120.570 -0.439 0.000 3.889 166 I HA 0.306 4.473 4.170 -0.004 0.000 0.332 166 I C 0.380 176.340 176.117 -0.263 0.000 1.493 166 I CA -0.649 60.482 61.300 -0.281 0.000 1.158 166 I CB 0.054 37.902 38.000 -0.253 0.000 1.117 166 I HN -0.203 nan 8.210 nan 0.000 0.411 167 A N -0.008 122.647 122.820 -0.276 0.000 2.287 167 A HA 0.515 4.833 4.320 -0.004 0.000 0.273 167 A C 1.032 178.352 177.584 -0.440 0.000 1.091 167 A CA 0.481 52.275 52.037 -0.404 0.000 0.817 167 A CB 0.436 19.088 19.000 -0.581 0.000 1.069 167 A HN 0.471 nan 8.150 nan 0.000 0.492 168 T N -3.226 110.937 114.554 -0.652 0.000 3.100 168 T HA 0.261 4.609 4.350 -0.004 0.000 0.255 168 T C 0.105 174.017 174.700 -1.313 0.000 0.893 168 T CA 0.172 61.803 62.100 -0.780 0.000 0.882 168 T CB -0.035 68.409 68.868 -0.705 0.000 1.266 168 T HN 0.670 nan 8.240 nan 0.000 0.528 169 H N 0.027 118.628 119.070 -0.782 0.000 2.679 169 H HA 0.625 5.177 4.556 -0.008 0.000 0.360 169 H C -1.818 173.088 175.328 -0.702 0.000 1.105 169 H CA -1.113 54.538 56.048 -0.662 0.000 1.196 169 H CB 1.464 30.966 29.762 -0.433 0.000 1.636 169 H HN 0.166 nan 8.280 nan 0.000 0.531 170 F N 1.898 121.866 119.950 0.029 0.000 2.518 170 F HA 0.227 4.752 4.527 -0.004 0.000 0.323 170 F C -0.152 175.704 175.800 0.094 0.000 1.129 170 F CA -0.806 57.230 58.000 0.059 0.000 0.920 170 F CB 1.168 40.186 39.000 0.030 0.000 1.160 170 F HN 0.365 nan 8.300 nan 0.000 0.440 171 F N 4.229 124.304 119.950 0.208 0.000 2.508 171 F HA 0.349 4.878 4.527 0.002 0.000 0.329 171 F C 0.361 176.264 175.800 0.172 0.000 1.198 171 F CA -0.835 57.245 58.000 0.132 0.000 1.268 171 F CB -0.049 39.005 39.000 0.090 0.000 1.584 171 F HN 0.190 nan 8.300 nan 0.000 0.570 172 V N 3.658 123.792 119.914 0.367 0.000 3.032 172 V HA -0.074 4.043 4.120 -0.004 0.000 0.307 172 V C 0.167 176.423 176.094 0.271 0.000 1.097 172 V CA 0.122 62.595 62.300 0.288 0.000 1.191 172 V CB 0.363 32.283 31.823 0.162 0.000 0.964 172 V HN 0.424 nan 8.190 nan 0.000 0.494 173 H N 5.583 124.719 119.070 0.110 0.000 2.700 173 H HA 0.582 5.136 4.556 -0.003 0.000 0.269 173 H C 0.105 175.473 175.328 0.068 0.000 1.222 173 H CA 0.064 56.163 56.048 0.086 0.000 1.254 173 H CB 1.139 30.932 29.762 0.051 0.000 1.413 173 H HN 0.847 nan 8.280 nan 0.000 0.507 174 A N 3.530 126.418 122.820 0.113 0.000 2.330 174 A HA 0.474 4.792 4.320 -0.004 0.000 0.329 174 A C -0.094 177.537 177.584 0.078 0.000 1.135 174 A CA -0.769 51.321 52.037 0.088 0.000 0.817 174 A CB 1.787 20.830 19.000 0.071 0.000 1.269 174 A HN 0.764 nan 8.150 nan 0.000 0.469 184 F N 4.257 124.219 119.950 0.019 0.000 2.450 184 F HA 0.650 5.175 4.527 -0.004 0.000 0.332 184 F C 0.073 175.886 175.800 0.022 0.000 1.093 184 F CA -1.231 56.780 58.000 0.019 0.000 1.003 184 F CB 1.651 40.661 39.000 0.016 0.000 1.151 184 F HN 0.291 nan 8.300 nan 0.000 0.474 185 L N 3.451 124.803 121.223 0.216 0.000 2.265 185 L HA 0.774 5.112 4.340 -0.004 0.000 0.288 185 L C -0.792 176.135 176.870 0.095 0.000 1.058 185 L CA -0.168 54.747 54.840 0.126 0.000 0.809 185 L CB 0.074 42.195 42.059 0.102 0.000 1.179 185 L HN 0.761 nan 8.230 nan 0.000 0.429 186 A N 5.278 128.140 122.820 0.070 0.000 2.422 186 A HA 0.641 4.959 4.320 -0.004 0.000 0.302 186 A C -0.839 176.755 177.584 0.017 0.000 1.041 186 A CA -0.505 51.559 52.037 0.045 0.000 0.708 186 A CB 1.791 20.827 19.000 0.061 0.000 1.257 186 A HN 0.702 nan 8.150 nan 0.000 0.414 187 V N 0.410 120.333 119.914 0.017 0.000 2.257 187 V HA 0.570 4.688 4.120 -0.004 0.000 0.269 187 V C -3.005 173.202 176.094 0.188 0.000 1.040 187 V CA -2.117 60.217 62.300 0.056 0.000 0.813 187 V CB 0.397 32.169 31.823 -0.086 0.000 1.065 187 V HN 0.553 nan 8.190 nan 0.000 0.457 188 P HA 0.362 nan 4.420 nan 0.000 0.282 188 P C -0.359 176.859 177.300 -0.136 0.000 1.249 188 P CA -0.263 62.824 63.100 -0.021 0.000 0.806 188 P CB 1.554 33.256 31.700 0.004 0.000 0.984 189 V N 4.184 123.897 119.914 -0.335 0.000 2.304 189 V HA 0.122 4.240 4.120 -0.004 0.000 0.262 189 V C 0.768 176.779 176.094 -0.138 0.000 1.061 189 V CA -0.442 61.594 62.300 -0.439 0.000 0.872 189 V CB 0.389 31.760 31.823 -0.753 0.000 1.077 189 V HN 0.365 nan 8.190 nan 0.000 0.480 190 V N 1.924 121.842 119.914 0.007 0.000 3.264 190 V HA 0.524 4.642 4.120 -0.004 0.000 0.304 190 V C 0.163 176.360 176.094 0.172 0.000 1.086 190 V CA -0.448 61.915 62.300 0.105 0.000 1.090 190 V CB 1.196 33.105 31.823 0.143 0.000 1.112 190 V HN 0.762 nan 8.190 nan 0.000 0.472 191 H N 0.522 119.658 119.070 0.109 0.000 2.651 191 H HA 0.528 5.081 4.556 -0.005 0.000 0.353 191 H C 0.830 176.205 175.328 0.079 0.000 1.178 191 H CA -0.585 55.504 56.048 0.068 0.000 1.224 191 H CB 2.132 31.916 29.762 0.037 0.000 1.702 191 H HN 0.736 nan 8.280 nan 0.000 0.550 192 R N 0.635 121.370 120.500 0.392 0.000 2.073 192 R HA -0.088 4.249 4.340 -0.004 0.000 0.234 192 R C 0.880 177.317 176.300 0.227 0.000 1.134 192 R CA 1.881 58.164 56.100 0.305 0.000 0.952 192 R CB -0.398 29.979 30.300 0.128 0.000 0.850 192 R HN 0.636 nan 8.270 nan 0.000 0.433 193 D N 1.007 121.501 120.400 0.156 0.000 2.390 193 D HA -0.014 4.624 4.640 -0.004 0.000 0.235 193 D C 0.120 176.415 176.300 -0.008 0.000 1.040 193 D CA 0.783 54.768 54.000 -0.026 0.000 0.923 193 D CB -0.213 40.457 40.800 -0.217 0.000 0.886 193 D HN 0.370 nan 8.370 nan 0.000 0.532 194 A N 2.328 125.186 122.820 0.062 0.000 2.536 194 A HA 0.064 4.382 4.320 -0.004 0.000 0.234 194 A C -0.572 177.027 177.584 0.025 0.000 1.076 194 A CA -0.645 51.422 52.037 0.051 0.000 0.769 194 A CB 0.272 19.324 19.000 0.087 0.000 1.020 194 A HN 0.026 nan 8.150 nan 0.000 0.508 195 P HA -0.015 nan 4.420 nan 0.000 0.218 195 P C 0.866 178.171 177.300 0.008 0.000 1.152 195 P CA 1.752 64.856 63.100 0.007 0.000 0.826 195 P CB 0.088 31.790 31.700 0.003 0.000 0.790 196 G N 0.276 109.083 108.800 0.011 0.000 4.486 196 G HA2 0.419 4.376 3.960 -0.004 0.000 0.306 196 G HA3 0.419 4.376 3.960 -0.004 0.000 0.306 196 G C -0.772 174.129 174.900 0.002 0.000 1.331 196 G CA 0.007 45.111 45.100 0.006 0.000 1.113 196 G HN 0.137 nan 8.290 nan 0.000 0.594 197 L N 1.392 122.619 121.223 0.007 0.000 2.342 197 L HA 0.662 5.000 4.340 -0.004 0.000 0.276 197 L C -0.572 176.288 176.870 -0.016 0.000 0.997 197 L CA -0.173 54.664 54.840 -0.006 0.000 0.838 197 L CB 1.987 44.068 42.059 0.037 0.000 1.224 197 L HN -0.010 nan 8.230 nan 0.000 0.416 198 T N 3.876 118.402 114.554 -0.046 0.000 2.824 198 T HA 0.475 4.822 4.350 -0.004 0.000 0.282 198 T C -0.952 173.702 174.700 -0.077 0.000 0.993 198 T CA -0.461 61.614 62.100 -0.042 0.000 0.967 198 T CB 1.908 70.758 68.868 -0.029 0.000 0.960 198 T HN 0.364 nan 8.240 nan 0.000 0.441 199 V N 5.794 125.672 119.914 -0.061 0.000 2.370 199 V HA 0.576 4.694 4.120 -0.004 0.000 0.283 199 V C -0.895 175.176 176.094 -0.039 0.000 1.023 199 V CA -0.814 61.439 62.300 -0.078 0.000 0.857 199 V CB 0.360 32.149 31.823 -0.056 0.000 0.985 199 V HN 0.782 nan 8.190 nan 0.000 0.443 200 L N 7.195 128.397 121.223 -0.035 0.000 2.272 200 L HA 0.519 4.856 4.340 -0.004 0.000 0.289 200 L C 0.183 177.065 176.870 0.020 0.000 1.032 200 L CA -0.594 54.244 54.840 -0.004 0.000 0.810 200 L CB 1.532 43.591 42.059 -0.000 0.000 1.205 200 L HN 0.726 nan 8.230 nan 0.000 0.422 201 D N 2.667 123.089 120.400 0.037 0.000 2.896 201 D HA -0.041 4.596 4.640 -0.004 0.000 0.240 201 D C 0.280 176.641 176.300 0.101 0.000 1.193 201 D CA -0.347 53.698 54.000 0.074 0.000 0.983 201 D CB -0.003 40.838 40.800 0.069 0.000 1.074 201 D HN 0.521 nan 8.370 nan 0.000 0.496 202 N N 0.321 119.086 118.700 0.108 0.000 2.276 202 N HA -0.089 4.649 4.740 -0.004 0.000 0.212 202 N C -0.072 175.530 175.510 0.154 0.000 1.127 202 N CA -0.722 52.386 53.050 0.097 0.000 0.834 202 N CB -0.293 38.232 38.487 0.063 0.000 1.014 202 N HN 0.478 nan 8.380 nan 0.000 0.491 203 W N 1.687 122.988 121.300 0.001 0.000 2.446 203 W HA 0.246 4.904 4.660 -0.003 0.000 0.316 203 W C -1.486 175.039 176.519 0.010 0.000 1.376 203 W CA -0.097 57.251 57.345 0.005 0.000 1.300 203 W CB 0.463 29.934 29.460 0.017 0.000 1.351 203 W HN 0.008 nan 8.180 nan 0.000 0.530 204 D N 4.885 124.945 120.400 -0.566 0.000 2.346 204 D HA 0.428 5.065 4.640 -0.004 0.000 0.255 204 D C -0.377 175.408 176.300 -0.859 0.000 1.276 204 D CA -0.113 53.529 54.000 -0.596 0.000 0.941 204 D CB 0.760 41.398 40.800 -0.271 0.000 1.199 204 D HN 0.414 nan 8.370 nan 0.000 0.537 205 G N 1.615 109.690 108.800 -1.208 0.000 2.533 205 G HA2 0.363 4.321 3.960 -0.004 0.000 0.304 205 G HA3 0.363 4.321 3.960 -0.004 0.000 0.304 205 G C 0.604 175.254 174.900 -0.418 0.000 1.263 205 G CA -0.721 43.819 45.100 -0.935 0.000 0.964 205 G HN 0.421 nan 8.290 nan 0.000 0.479 206 L N 1.227 122.312 121.223 -0.229 0.000 1.965 206 L HA 0.100 4.438 4.340 -0.004 0.000 0.226 206 L C 1.562 178.419 176.870 -0.023 0.000 1.083 206 L CA 2.927 57.712 54.840 -0.091 0.000 0.790 206 L CB -0.648 41.390 42.059 -0.035 0.000 0.898 206 L HN 0.690 nan 8.230 nan 0.000 0.439 207 G N -3.744 105.089 108.800 0.054 0.000 2.735 207 G HA2 0.502 4.460 3.960 -0.004 0.000 0.301 207 G HA3 0.502 4.460 3.960 -0.004 0.000 0.301 207 G C -0.611 174.427 174.900 0.231 0.000 1.279 207 G CA -0.335 44.836 45.100 0.119 0.000 1.019 207 G HN 0.150 nan 8.290 nan 0.000 0.497 208 M N -0.678 119.055 119.600 0.220 0.000 2.632 208 M HA -0.150 4.327 4.480 -0.004 0.000 0.184 208 M C 1.000 177.562 176.300 0.437 0.000 0.976 208 M CA 0.395 55.861 55.300 0.276 0.000 0.612 208 M CB -1.521 31.254 32.600 0.290 0.000 1.181 208 M HN 0.818 nan 8.290 nan 0.000 0.840 209 R N 0.242 120.929 120.500 0.312 0.000 2.156 209 R HA 0.284 4.622 4.340 -0.004 0.000 0.207 209 R C 1.841 178.336 176.300 0.325 0.000 1.040 209 R CA 1.131 57.431 56.100 0.334 0.000 1.013 209 R CB 0.237 30.621 30.300 0.140 0.000 0.931 209 R HN 0.581 nan 8.270 nan 0.000 0.465 210 A N 1.408 124.360 122.820 0.220 0.000 2.310 210 A HA 0.079 4.397 4.320 -0.004 0.000 0.230 210 A C 0.476 178.170 177.584 0.185 0.000 1.294 210 A CA -0.075 52.060 52.037 0.164 0.000 0.898 210 A CB -0.291 18.753 19.000 0.074 0.000 0.917 210 A HN 0.281 nan 8.150 nan 0.000 0.491 211 S N -1.770 114.096 115.700 0.275 0.000 2.681 211 S HA 0.580 5.047 4.470 -0.004 0.000 0.299 211 S C 0.656 175.488 174.600 0.386 0.000 1.113 211 S CA -0.023 58.374 58.200 0.328 0.000 1.013 211 S CB 1.523 64.824 63.200 0.168 0.000 1.076 211 S HN 0.558 nan 8.310 nan 0.000 0.534 212 G N 0.605 109.618 108.800 0.355 0.000 3.639 212 G HA2 0.299 4.256 3.960 -0.004 0.000 0.279 212 G HA3 0.299 4.256 3.960 -0.004 0.000 0.279 212 G C 0.065 174.849 174.900 -0.192 0.000 1.312 212 G CA -0.554 44.517 45.100 -0.048 0.000 1.355 212 G HN 0.739 nan 8.290 nan 0.000 0.595 213 T N 2.369 116.700 114.554 -0.372 0.000 4.729 213 T HA 0.179 4.527 4.350 -0.004 0.000 0.219 213 T C 0.936 175.336 174.700 -0.500 0.000 0.849 213 T CA 0.176 61.874 62.100 -0.670 0.000 0.968 213 T CB -0.456 67.535 68.868 -1.461 0.000 1.436 213 T HN 0.189 nan 8.240 nan 0.000 1.056 214 L N 0.709 121.803 121.223 -0.214 0.000 2.488 214 L HA 0.537 4.874 4.340 -0.004 0.000 0.249 214 L C 0.772 177.593 176.870 -0.082 0.000 1.151 214 L CA -0.963 53.835 54.840 -0.071 0.000 0.806 214 L CB 0.567 42.594 42.059 -0.052 0.000 1.261 214 L HN 0.315 nan 8.230 nan 0.000 0.484 215 E N 0.072 120.249 120.200 -0.039 0.000 2.221 215 E HA 0.569 4.917 4.350 -0.004 0.000 0.268 215 E C -1.805 174.735 176.600 -0.101 0.000 0.933 215 E CA -0.628 55.738 56.400 -0.056 0.000 0.809 215 E CB 2.654 32.351 29.700 -0.005 0.000 1.190 215 E HN 0.308 nan 8.360 nan 0.000 0.406 216 V N 4.235 124.066 119.914 -0.138 0.000 2.841 216 V HA 0.574 4.691 4.120 -0.004 0.000 0.310 216 V C -0.702 175.313 176.094 -0.132 0.000 1.090 216 V CA -0.441 61.748 62.300 -0.186 0.000 0.930 216 V CB 1.785 33.381 31.823 -0.378 0.000 1.014 216 V HN 0.619 nan 8.190 nan 0.000 0.425 223 V N 2.004 121.926 119.914 0.013 0.000 2.971 223 V HA 0.535 4.652 4.120 -0.004 0.000 0.281 223 V C -0.967 175.131 176.094 0.006 0.000 1.470 223 V CA -0.751 61.554 62.300 0.009 0.000 0.966 223 V CB 2.211 34.039 31.823 0.008 0.000 1.156 223 V HN 0.984 nan 8.190 nan 0.000 0.441 224 R N 4.943 125.443 120.500 0.001 0.000 2.583 224 R HA 0.658 4.995 4.340 -0.004 0.000 0.268 224 R C 1.062 177.361 176.300 -0.001 0.000 1.101 224 R CA 0.178 56.278 56.100 0.001 0.000 1.180 224 R CB 0.536 30.834 30.300 -0.002 0.000 1.128 224 R HN 1.108 nan 8.270 nan 0.000 0.568 225 A N 0.508 123.328 122.820 0.000 0.000 2.125 225 A HA -0.203 4.114 4.320 -0.004 0.000 0.219 225 A C 1.210 178.790 177.584 -0.006 0.000 1.156 225 A CA 1.696 53.732 52.037 -0.001 0.000 0.671 225 A CB -0.774 18.225 19.000 -0.001 0.000 0.794 225 A HN 0.873 nan 8.150 nan 0.000 0.459 226 D N -1.659 118.736 120.400 -0.008 0.000 2.349 226 D HA 0.235 4.872 4.640 -0.004 0.000 0.215 226 D C 1.278 177.568 176.300 -0.016 0.000 1.016 226 D CA 1.028 55.022 54.000 -0.011 0.000 0.870 226 D CB -0.136 40.658 40.800 -0.010 0.000 0.917 226 D HN 0.417 nan 8.370 nan 0.000 0.524 227 E N 0.021 120.209 120.200 -0.020 0.000 2.452 227 E HA 0.262 4.609 4.350 -0.004 0.000 0.197 227 E C 0.648 177.225 176.600 -0.039 0.000 1.022 227 E CA -0.029 56.349 56.400 -0.036 0.000 0.890 227 E CB -0.273 29.404 29.700 -0.038 0.000 0.918 227 E HN 0.169 nan 8.360 nan 0.000 0.496 228 L N 0.255 121.468 121.223 -0.016 0.000 2.371 228 L HA 0.558 4.895 4.340 -0.004 0.000 0.272 228 L C 0.540 177.418 176.870 0.014 0.000 1.124 228 L CA -0.046 54.794 54.840 0.001 0.000 0.816 228 L CB 1.277 43.343 42.059 0.010 0.000 1.129 228 L HN 0.355 nan 8.230 nan 0.000 0.448 229 L N 1.941 123.191 121.223 0.045 0.000 2.504 229 L HA 0.775 5.112 4.340 -0.004 0.000 0.249 229 L C 0.810 177.707 176.870 0.045 0.000 1.120 229 L CA -0.538 54.339 54.840 0.061 0.000 0.997 229 L CB -0.844 41.296 42.059 0.134 0.000 1.349 229 L HN 0.811 nan 8.230 nan 0.000 0.439 230 E N 0.304 120.514 120.200 0.017 0.000 2.537 230 E HA 0.568 4.916 4.350 -0.004 0.000 0.269 230 E C 0.466 177.070 176.600 0.007 0.000 1.038 230 E CA 1.075 57.476 56.400 0.003 0.000 0.977 230 E CB 0.031 29.705 29.700 -0.042 0.000 0.973 230 E HN 2.114 nan 8.360 nan 0.000 0.456 231 R N -0.185 120.326 120.500 0.018 0.000 2.906 231 R HA 0.840 5.177 4.340 -0.004 0.000 0.258 231 R C 0.834 177.163 176.300 0.048 0.000 1.156 231 R CA -0.152 55.965 56.100 0.028 0.000 0.996 231 R CB 0.247 30.566 30.300 0.032 0.000 1.259 231 R HN 1.600 nan 8.270 nan 0.000 0.462 232 G N 1.238 110.074 108.800 0.060 0.000 2.614 232 G HA2 0.469 4.427 3.960 -0.004 0.000 0.239 232 G HA3 0.469 4.427 3.960 -0.004 0.000 0.239 232 G C -1.887 173.103 174.900 0.150 0.000 1.240 232 G CA -0.422 44.730 45.100 0.086 0.000 0.842 232 G HN 0.685 nan 8.290 nan 0.000 0.584 233 P HA 0.199 nan 4.420 nan 0.000 0.272 233 P C 0.453 177.823 177.300 0.117 0.000 1.223 233 P CA -0.237 63.008 63.100 0.242 0.000 0.784 233 P CB 1.256 33.120 31.700 0.272 0.000 0.923 237 R N -0.731 119.797 120.500 0.045 0.000 2.752 237 R HA 0.969 5.306 4.340 -0.004 0.000 0.277 237 R C -0.178 176.150 176.300 0.046 0.000 1.024 237 R CA 0.752 56.882 56.100 0.050 0.000 0.866 237 R CB -0.327 30.008 30.300 0.059 0.000 1.278 237 R HN 2.559 nan 8.270 nan 0.000 0.473 238 R N 0.258 120.785 120.500 0.045 0.000 2.549 238 R HA 0.566 4.903 4.340 -0.004 0.000 0.259 238 R C 0.359 176.688 176.300 0.048 0.000 1.095 238 R CA 0.535 56.660 56.100 0.041 0.000 1.148 238 R CB -0.188 30.133 30.300 0.034 0.000 1.181 238 R HN 0.888 nan 8.270 nan 0.000 0.571 239 D N -0.255 120.172 120.400 0.045 0.000 2.349 239 D HA 0.145 4.783 4.640 -0.004 0.000 0.215 239 D C 1.676 178.000 176.300 0.041 0.000 1.016 239 D CA 1.188 55.221 54.000 0.057 0.000 0.870 239 D CB 0.500 41.334 40.800 0.056 0.000 0.917 239 D HN 0.686 nan 8.370 nan 0.000 0.524 240 A N 0.277 123.113 122.820 0.028 0.000 2.066 240 A HA -0.055 4.262 4.320 -0.004 0.000 0.218 240 A C 2.095 179.680 177.584 0.002 0.000 1.157 240 A CA 0.497 52.541 52.037 0.012 0.000 0.670 240 A CB -0.471 18.539 19.000 0.015 0.000 0.804 240 A HN 0.243 nan 8.150 nan 0.000 0.453 241 V N -0.072 119.851 119.914 0.017 0.000 2.809 241 V HA -0.115 4.003 4.120 -0.004 0.000 0.256 241 V C 2.118 178.206 176.094 -0.010 0.000 1.080 241 V CA 1.446 63.751 62.300 0.009 0.000 1.102 241 V CB -0.455 31.386 31.823 0.030 0.000 0.705 241 V HN 0.598 nan 8.190 nan 0.000 0.475 242 L N 0.093 121.321 121.223 0.008 0.000 2.191 242 L HA -0.109 4.229 4.340 -0.004 0.000 0.212 242 L C 2.731 179.564 176.870 -0.061 0.000 1.103 242 L CA 1.435 56.276 54.840 0.003 0.000 0.769 242 L CB -0.774 41.319 42.059 0.057 0.000 0.908 242 L HN 0.456 nan 8.230 nan 0.000 0.438 243 A N 0.255 123.027 122.820 -0.079 0.000 1.898 243 A HA -0.094 4.224 4.320 -0.004 0.000 0.216 243 A C 2.403 179.869 177.584 -0.196 0.000 1.181 243 A CA 1.616 53.569 52.037 -0.139 0.000 0.620 243 A CB -1.063 17.848 19.000 -0.149 0.000 0.819 243 A HN 0.424 nan 8.150 nan 0.000 0.442 244 G N -0.812 107.884 108.800 -0.174 0.000 2.404 244 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.215 244 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.215 244 G C 1.595 176.394 174.900 -0.168 0.000 1.174 244 G CA 0.948 45.939 45.100 -0.182 0.000 0.780 244 G HN 0.622 nan 8.290 nan 0.000 0.537 245 Q N -0.291 119.424 119.800 -0.141 0.000 2.124 245 Q HA -0.082 4.256 4.340 -0.004 0.000 0.202 245 Q C 2.807 178.655 176.000 -0.253 0.000 0.977 245 Q CA 1.618 57.327 55.803 -0.156 0.000 0.850 245 Q CB -0.287 28.377 28.738 -0.123 0.000 0.901 245 Q HN 0.404 nan 8.270 nan 0.000 0.429 246 T N 0.519 114.881 114.554 -0.319 0.000 2.643 246 T HA -0.132 4.216 4.350 -0.004 0.000 0.264 246 T C 1.864 176.217 174.700 -0.578 0.000 1.045 246 T CA 1.296 63.025 62.100 -0.618 0.000 1.155 246 T CB -0.408 68.174 68.868 -0.477 0.000 0.863 246 T HN 0.167 nan 8.240 nan 0.000 0.420 247 V N 1.396 121.095 119.914 -0.358 0.000 2.688 247 V HA -0.178 3.939 4.120 -0.004 0.000 0.256 247 V C 2.309 178.275 176.094 -0.214 0.000 1.084 247 V CA 2.155 64.294 62.300 -0.268 0.000 1.103 247 V CB -0.696 30.995 31.823 -0.219 0.000 0.688 247 V HN 0.467 nan 8.190 nan 0.000 0.480 248 S N 0.830 116.406 115.700 -0.207 0.000 2.355 248 S HA -0.103 4.365 4.470 -0.004 0.000 0.222 248 S C 1.573 176.158 174.600 -0.025 0.000 1.031 248 S CA 1.660 59.779 58.200 -0.134 0.000 0.993 248 S CB -0.143 62.983 63.200 -0.123 0.000 0.859 248 S HN 0.867 nan 8.310 nan 0.000 0.453 249 S N -0.164 115.507 115.700 -0.049 0.000 2.846 249 S HA 0.379 4.847 4.470 -0.004 0.000 0.249 249 S C 1.033 175.668 174.600 0.059 0.000 1.028 249 S CA -0.457 57.804 58.200 0.102 0.000 1.043 249 S CB -0.278 62.997 63.200 0.124 0.000 0.990 249 S HN 0.449 nan 8.310 nan 0.000 0.564 250 I N 2.782 123.226 120.570 -0.210 0.000 2.439 250 I HA -0.154 4.014 4.170 -0.004 0.000 0.251 250 I C 2.151 178.320 176.117 0.087 0.000 1.139 250 I CA 1.633 62.872 61.300 -0.102 0.000 1.438 250 I CB -0.194 37.489 38.000 -0.528 0.000 1.085 250 I HN 0.437 nan 8.210 nan 0.000 0.427 251 T N -1.242 113.316 114.554 0.006 0.000 3.051 251 T HA -0.085 4.262 4.350 -0.004 0.000 0.269 251 T C 1.658 176.323 174.700 -0.059 0.000 1.127 251 T CA 0.894 62.986 62.100 -0.013 0.000 1.107 251 T CB -0.389 68.470 68.868 -0.015 0.000 0.898 251 T HN 0.356 nan 8.240 nan 0.000 0.517 252 M N 0.188 119.720 119.600 -0.114 0.000 2.374 252 M HA 0.112 4.589 4.480 -0.004 0.000 0.264 252 M C 1.517 177.822 176.300 0.008 0.000 1.067 252 M CA 0.770 55.950 55.300 -0.200 0.000 1.103 252 M CB -0.556 31.895 32.600 -0.249 0.000 1.402 252 M HN 0.187 nan 8.290 nan 0.000 0.444 253 L N 0.194 121.480 121.223 0.105 0.000 2.187 253 L HA -0.090 4.247 4.340 -0.004 0.000 0.213 253 L C 2.589 179.512 176.870 0.088 0.000 1.100 253 L CA 1.648 56.585 54.840 0.161 0.000 0.765 253 L CB -1.597 40.544 42.059 0.136 0.000 0.904 253 L HN 0.319 nan 8.230 nan 0.000 0.437 254 G N 0.045 108.845 108.800 0.001 0.000 2.422 254 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.218 254 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.218 254 G C 1.588 176.448 174.900 -0.066 0.000 1.140 254 G CA 0.965 46.037 45.100 -0.046 0.000 0.775 254 G HN 0.546 nan 8.290 nan 0.000 0.545 255 I N -2.544 117.947 120.570 -0.133 0.000 2.315 255 I HA 0.026 4.194 4.170 -0.004 0.000 0.248 255 I C 2.379 178.337 176.117 -0.265 0.000 1.117 255 I CA 0.969 62.133 61.300 -0.226 0.000 1.404 255 I CB -0.564 37.220 38.000 -0.361 0.000 1.071 255 I HN 0.138 nan 8.210 nan 0.000 0.419 256 Y N 1.390 121.679 120.300 -0.019 0.000 2.263 256 Y HA 0.077 4.625 4.550 -0.004 0.000 0.292 256 Y C 2.761 178.658 175.900 -0.005 0.000 1.130 256 Y CA 1.250 59.343 58.100 -0.010 0.000 1.179 256 Y CB -0.556 37.892 38.460 -0.021 0.000 0.998 256 Y HN 0.261 nan 8.280 nan 0.000 0.532 257 A N 0.166 123.054 122.820 0.114 0.000 1.972 257 A HA -0.097 4.221 4.320 -0.004 0.000 0.219 257 A C 2.498 180.105 177.584 0.038 0.000 1.169 257 A CA 1.650 53.726 52.037 0.065 0.000 0.635 257 A CB -1.396 17.624 19.000 0.034 0.000 0.810 257 A HN 0.472 nan 8.150 nan 0.000 0.446 258 G N 0.194 108.998 108.800 0.007 0.000 2.404 258 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.215 258 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.215 258 G C 1.513 176.421 174.900 0.014 0.000 1.174 258 G CA 1.086 46.185 45.100 -0.002 0.000 0.780 258 G HN 0.475 nan 8.290 nan 0.000 0.537 259 I N 1.405 121.983 120.570 0.013 0.000 2.208 259 I HA -0.200 3.967 4.170 -0.004 0.000 0.245 259 I C 3.296 179.452 176.117 0.066 0.000 1.097 259 I CA 0.982 62.306 61.300 0.041 0.000 1.363 259 I CB -0.294 37.743 38.000 0.061 0.000 1.051 259 I HN 0.258 nan 8.210 nan 0.000 0.413 260 A N 0.366 123.231 122.820 0.076 0.000 1.858 260 A HA -0.296 4.021 4.320 -0.004 0.000 0.216 260 A C 2.257 179.880 177.584 0.065 0.000 1.190 260 A CA 1.981 54.063 52.037 0.076 0.000 0.617 260 A CB -0.764 18.281 19.000 0.075 0.000 0.827 260 A HN 0.395 nan 8.150 nan 0.000 0.443 261 Q N -0.112 119.722 119.800 0.056 0.000 2.152 261 Q HA -0.123 4.215 4.340 -0.004 0.000 0.206 261 Q C 2.007 178.038 176.000 0.053 0.000 0.985 261 Q CA 2.281 58.116 55.803 0.053 0.000 0.863 261 Q CB -0.603 28.160 28.738 0.042 0.000 0.904 261 Q HN 0.591 nan 8.270 nan 0.000 0.422 262 A N 0.323 123.173 122.820 0.050 0.000 1.845 262 A HA -0.099 4.219 4.320 -0.004 0.000 0.215 262 A C 2.345 179.968 177.584 0.065 0.000 1.195 262 A CA 2.206 54.273 52.037 0.051 0.000 0.616 262 A CB -1.489 17.538 19.000 0.045 0.000 0.832 262 A HN 0.557 nan 8.150 nan 0.000 0.443 263 A N -0.422 122.442 122.820 0.074 0.000 1.917 263 A HA -0.248 4.069 4.320 -0.004 0.000 0.219 263 A C 2.299 179.930 177.584 0.079 0.000 1.182 263 A CA 2.050 54.138 52.037 0.085 0.000 0.633 263 A CB -0.626 18.429 19.000 0.092 0.000 0.819 263 A HN 0.569 nan 8.150 nan 0.000 0.448 264 R N -0.298 120.245 120.500 0.071 0.000 2.082 264 R HA -0.207 4.131 4.340 -0.004 0.000 0.234 264 R C 1.572 177.916 176.300 0.074 0.000 1.136 264 R CA 2.158 58.299 56.100 0.069 0.000 0.935 264 R CB -0.681 29.659 30.300 0.066 0.000 0.842 264 R HN 0.462 nan 8.270 nan 0.000 0.430 265 D N 0.633 121.075 120.400 0.070 0.000 2.149 265 D HA -0.206 4.431 4.640 -0.004 0.000 0.194 265 D C 1.938 178.291 176.300 0.088 0.000 1.001 265 D CA 1.225 55.267 54.000 0.070 0.000 0.849 265 D CB -0.175 40.660 40.800 0.059 0.000 0.939 265 D HN 0.232 nan 8.370 nan 0.000 0.449 266 I N 1.097 121.726 120.570 0.097 0.000 2.094 266 I HA -0.198 3.969 4.170 -0.004 0.000 0.234 266 I C 2.572 178.785 176.117 0.161 0.000 1.063 266 I CA 0.974 62.353 61.300 0.133 0.000 1.328 266 I CB -1.458 36.630 38.000 0.147 0.000 1.058 266 I HN -0.084 nan 8.210 nan 0.000 0.400 267 A N 0.499 123.388 122.820 0.114 0.000 1.917 267 A HA -0.177 4.141 4.320 -0.004 0.000 0.219 267 A C 2.466 180.130 177.584 0.134 0.000 1.182 267 A CA 2.269 54.355 52.037 0.081 0.000 0.633 267 A CB -1.019 17.997 19.000 0.026 0.000 0.819 267 A HN 0.311 nan 8.150 nan 0.000 0.448 268 V N -0.476 119.507 119.914 0.114 0.000 2.488 268 V HA -0.077 4.040 4.120 -0.004 0.000 0.246 268 V C 2.729 178.898 176.094 0.124 0.000 1.046 268 V CA 1.605 63.970 62.300 0.108 0.000 1.053 268 V CB -1.313 30.557 31.823 0.078 0.000 0.679 268 V HN 0.602 nan 8.190 nan 0.000 0.458 269 G N -0.804 108.075 108.800 0.132 0.000 2.443 269 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.219 269 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.219 269 G C 1.491 176.479 174.900 0.147 0.000 1.131 269 G CA 0.751 45.921 45.100 0.116 0.000 0.775 269 G HN 0.506 nan 8.290 nan 0.000 0.547 270 F N 0.379 120.357 119.950 0.046 0.000 2.270 270 F HA 0.098 4.623 4.527 -0.004 0.000 0.295 270 F C 2.465 178.283 175.800 0.031 0.000 1.087 270 F CA 0.674 58.701 58.000 0.046 0.000 1.365 270 F CB -0.501 38.537 39.000 0.063 0.000 1.056 270 F HN 0.174 nan 8.300 nan 0.000 0.506 271 C N 0.411 119.941 119.300 0.383 0.000 2.457 271 C HA 0.114 4.571 4.460 -0.004 0.000 0.278 271 C C 3.050 178.095 174.990 0.092 0.000 1.309 271 C CA 1.278 60.448 59.018 0.253 0.000 1.735 271 C CB -1.688 26.166 27.740 0.190 0.000 1.992 271 C HN 0.583 nan 8.230 nan 0.000 0.493 272 A N -0.159 122.702 122.820 0.069 0.000 1.968 272 A HA 0.169 4.486 4.320 -0.004 0.000 0.217 272 A C 2.190 179.767 177.584 -0.012 0.000 1.169 272 A CA 1.585 53.639 52.037 0.028 0.000 0.638 272 A CB -1.027 17.993 19.000 0.034 0.000 0.812 272 A HN 0.636 nan 8.150 nan 0.000 0.446 273 G N -1.019 107.756 108.800 -0.043 0.000 3.061 273 G HA2 0.065 4.022 3.960 -0.004 0.000 0.208 273 G HA3 0.065 4.022 3.960 -0.004 0.000 0.208 273 G C 1.294 176.100 174.900 -0.157 0.000 1.175 273 G CA 0.615 45.656 45.100 -0.098 0.000 0.812 273 G HN 0.445 nan 8.290 nan 0.000 0.523 274 R N 0.464 120.888 120.500 -0.126 0.000 2.189 274 R HA 0.328 4.666 4.340 -0.004 0.000 0.203 274 R C 1.331 177.592 176.300 -0.064 0.000 1.012 274 R CA 0.916 56.944 56.100 -0.121 0.000 1.015 274 R CB -0.358 29.902 30.300 -0.066 0.000 0.938 274 R HN 0.498 nan 8.270 nan 0.000 0.472 275 G N -1.011 107.765 108.800 -0.041 0.000 2.814 275 G HA2 0.245 4.202 3.960 -0.004 0.000 0.677 275 G HA3 0.245 4.202 3.960 -0.004 0.000 0.677 275 G C 0.514 175.405 174.900 -0.014 0.000 1.429 275 G CA -0.313 44.772 45.100 -0.025 0.000 0.868 275 G HN 1.010 nan 8.290 nan 0.000 0.553 276 G N -0.122 108.673 108.800 -0.009 0.000 2.528 276 G HA2 0.264 4.221 3.960 -0.004 0.000 0.262 276 G HA3 0.264 4.221 3.960 -0.004 0.000 0.262 276 G C 0.184 175.084 174.900 0.000 0.000 1.200 276 G CA 1.334 46.431 45.100 -0.005 0.000 0.951 276 G HN 2.470 nan 8.290 nan 0.000 0.566 277 E N 1.888 122.089 120.200 0.003 0.000 2.151 277 E HA 0.564 4.912 4.350 -0.004 0.000 0.275 277 E C -2.327 174.279 176.600 0.010 0.000 0.936 277 E CA -1.828 54.576 56.400 0.006 0.000 0.777 277 E CB 1.816 31.519 29.700 0.005 0.000 1.108 277 E HN 0.611 nan 8.360 nan 0.000 0.401 278 P HA 0.221 nan 4.420 nan 0.000 0.275 278 P C -0.216 177.095 177.300 0.018 0.000 1.228 278 P CA -0.570 62.543 63.100 0.021 0.000 0.786 278 P CB 0.936 32.651 31.700 0.025 0.000 0.927 279 R N 1.634 122.147 120.500 0.022 0.000 2.784 279 R HA 0.267 4.605 4.340 -0.004 0.000 0.266 279 R C 1.528 177.836 176.300 0.013 0.000 1.044 279 R CA 0.873 56.983 56.100 0.016 0.000 1.151 279 R CB -0.234 30.077 30.300 0.018 0.000 1.037 279 R HN 0.583 nan 8.270 nan 0.000 0.478 280 A N 2.561 125.387 122.820 0.009 0.000 1.841 280 A HA -0.127 4.191 4.320 -0.004 0.000 0.216 280 A C 2.100 179.689 177.584 0.007 0.000 1.199 280 A CA 1.993 54.034 52.037 0.007 0.000 0.621 280 A CB -1.726 17.277 19.000 0.004 0.000 0.835 280 A HN 0.877 nan 8.150 nan 0.000 0.445 281 G N -0.830 107.973 108.800 0.005 0.000 2.485 281 G HA2 -0.037 3.920 3.960 -0.004 0.000 0.221 281 G HA3 -0.037 3.920 3.960 -0.004 0.000 0.221 281 G C 1.643 176.547 174.900 0.007 0.000 1.115 281 G CA 1.645 46.747 45.100 0.004 0.000 0.751 281 G HN 0.895 nan 8.290 nan 0.000 0.567 282 A N 0.798 123.626 122.820 0.013 0.000 1.898 282 A HA 0.041 4.359 4.320 -0.004 0.000 0.216 282 A C 2.449 180.045 177.584 0.020 0.000 1.181 282 A CA 1.409 53.457 52.037 0.019 0.000 0.620 282 A CB -0.325 18.694 19.000 0.031 0.000 0.819 282 A HN 0.367 nan 8.150 nan 0.000 0.442 283 R N -0.387 120.124 120.500 0.017 0.000 2.096 283 R HA -0.060 4.278 4.340 -0.004 0.000 0.235 283 R C 2.410 178.718 176.300 0.012 0.000 1.127 283 R CA 1.114 57.224 56.100 0.016 0.000 0.968 283 R CB -0.443 29.864 30.300 0.012 0.000 0.861 283 R HN 0.508 nan 8.270 nan 0.000 0.440 284 A N 1.387 124.213 122.820 0.010 0.000 1.898 284 A HA -0.095 4.222 4.320 -0.004 0.000 0.216 284 A C 2.185 179.774 177.584 0.010 0.000 1.181 284 A CA 0.970 53.012 52.037 0.007 0.000 0.620 284 A CB -0.437 18.566 19.000 0.005 0.000 0.819 284 A HN 0.143 nan 8.150 nan 0.000 0.442 285 L N -0.932 120.297 121.223 0.011 0.000 1.976 285 L HA -0.153 4.184 4.340 -0.004 0.000 0.209 285 L C 2.583 179.464 176.870 0.019 0.000 1.071 285 L CA 1.571 56.418 54.840 0.012 0.000 0.746 285 L CB -0.635 41.429 42.059 0.009 0.000 0.890 285 L HN 0.329 nan 8.230 nan 0.000 0.432 286 V N 0.002 119.929 119.914 0.023 0.000 2.392 286 V HA -0.296 3.822 4.120 -0.004 0.000 0.249 286 V C 2.567 178.676 176.094 0.025 0.000 1.059 286 V CA 1.940 64.257 62.300 0.029 0.000 1.051 286 V CB -0.178 31.665 31.823 0.034 0.000 0.658 286 V HN 0.461 nan 8.190 nan 0.000 0.455 287 A N -0.172 122.659 122.820 0.018 0.000 1.898 287 A HA 0.023 4.341 4.320 -0.004 0.000 0.216 287 A C 2.353 179.946 177.584 0.015 0.000 1.181 287 A CA 1.745 53.790 52.037 0.013 0.000 0.620 287 A CB -1.313 17.691 19.000 0.007 0.000 0.819 287 A HN 0.633 nan 8.150 nan 0.000 0.442 288 G N 0.643 109.453 108.800 0.017 0.000 2.404 288 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.215 288 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.215 288 G C 1.477 176.395 174.900 0.030 0.000 1.174 288 G CA 1.304 46.416 45.100 0.020 0.000 0.780 288 G HN 0.810 nan 8.290 nan 0.000 0.537 289 L N -0.733 120.510 121.223 0.033 0.000 2.141 289 L HA 0.211 4.548 4.340 -0.004 0.000 0.209 289 L C 1.760 178.663 176.870 0.055 0.000 1.094 289 L CA 2.009 56.875 54.840 0.043 0.000 0.763 289 L CB -0.699 41.385 42.059 0.042 0.000 0.908 289 L HN -0.099 nan 8.230 nan 0.000 0.437 290 D N 0.163 120.593 120.400 0.050 0.000 2.144 290 D HA -0.135 4.503 4.640 -0.004 0.000 0.199 290 D C 2.113 178.461 176.300 0.079 0.000 0.984 290 D CA 1.724 55.761 54.000 0.062 0.000 0.834 290 D CB -0.165 40.660 40.800 0.041 0.000 0.955 290 D HN 0.427 nan 8.370 nan 0.000 0.465 291 T N 0.287 114.875 114.554 0.057 0.000 2.701 291 T HA -0.092 4.256 4.350 -0.004 0.000 0.263 291 T C 1.984 176.749 174.700 0.109 0.000 1.040 291 T CA 0.895 63.034 62.100 0.065 0.000 1.147 291 T CB -0.003 68.885 68.868 0.034 0.000 0.865 291 T HN 0.121 nan 8.240 nan 0.000 0.426 292 R N 0.319 120.866 120.500 0.079 0.000 2.091 292 R HA -0.051 4.286 4.340 -0.004 0.000 0.238 292 R C 2.390 178.744 176.300 0.089 0.000 1.136 292 R CA 1.042 57.186 56.100 0.073 0.000 0.959 292 R CB -0.633 29.697 30.300 0.050 0.000 0.856 292 R HN 0.228 nan 8.270 nan 0.000 0.437 293 L N 0.060 121.342 121.223 0.098 0.000 2.046 293 L HA -0.216 4.121 4.340 -0.004 0.000 0.208 293 L C 2.098 179.043 176.870 0.125 0.000 1.077 293 L CA 1.713 56.612 54.840 0.099 0.000 0.747 293 L CB -0.710 41.408 42.059 0.099 0.000 0.896 293 L HN 0.116 nan 8.230 nan 0.000 0.432 294 Y N -0.040 120.279 120.300 0.032 0.000 2.163 294 Y HA -0.196 4.352 4.550 -0.004 0.000 0.288 294 Y C 2.425 178.345 175.900 0.035 0.000 1.136 294 Y CA 1.995 60.115 58.100 0.034 0.000 1.147 294 Y CB -0.525 37.953 38.460 0.030 0.000 0.987 294 Y HN 0.248 nan 8.280 nan 0.000 0.509 295 A N 0.326 123.269 122.820 0.205 0.000 1.917 295 A HA -0.256 4.062 4.320 -0.004 0.000 0.219 295 A C 2.190 179.777 177.584 0.005 0.000 1.182 295 A CA 1.962 54.058 52.037 0.098 0.000 0.633 295 A CB -1.357 17.705 19.000 0.105 0.000 0.819 295 A HN 0.600 nan 8.150 nan 0.000 0.448 296 L N -0.204 121.031 121.223 0.020 0.000 2.012 296 L HA -0.176 4.161 4.340 -0.004 0.000 0.210 296 L C 2.471 179.332 176.870 -0.015 0.000 1.073 296 L CA 2.262 57.108 54.840 0.010 0.000 0.748 296 L CB -0.541 41.535 42.059 0.029 0.000 0.891 296 L HN 0.373 nan 8.230 nan 0.000 0.431 297 R N -1.433 119.037 120.500 -0.050 0.000 2.075 297 R HA -0.082 4.256 4.340 -0.004 0.000 0.232 297 R C 2.109 178.351 176.300 -0.098 0.000 1.126 297 R CA 1.672 57.732 56.100 -0.066 0.000 0.963 297 R CB -0.751 29.501 30.300 -0.079 0.000 0.858 297 R HN 0.400 nan 8.270 nan 0.000 0.435 298 T N 0.277 114.701 114.554 -0.216 0.000 2.708 298 T HA -0.133 4.215 4.350 -0.004 0.000 0.266 298 T C 1.851 176.516 174.700 -0.059 0.000 1.037 298 T CA 1.828 63.804 62.100 -0.206 0.000 1.146 298 T CB -0.251 68.412 68.868 -0.343 0.000 0.865 298 T HN 0.281 nan 8.240 nan 0.000 0.435 299 T N 2.286 116.821 114.554 -0.031 0.000 2.643 299 T HA -0.118 4.230 4.350 -0.004 0.000 0.264 299 T C 2.269 177.001 174.700 0.054 0.000 1.045 299 T CA 1.765 63.877 62.100 0.021 0.000 1.155 299 T CB -0.566 68.318 68.868 0.027 0.000 0.863 299 T HN 0.411 nan 8.240 nan 0.000 0.420 300 V N 0.386 120.331 119.914 0.052 0.000 2.720 300 V HA 0.058 4.176 4.120 -0.004 0.000 0.256 300 V C 2.507 178.670 176.094 0.116 0.000 1.082 300 V CA 1.737 64.087 62.300 0.083 0.000 1.101 300 V CB -1.599 30.263 31.823 0.066 0.000 0.693 300 V HN 0.461 nan 8.190 nan 0.000 0.479 301 G N 0.228 109.096 108.800 0.113 0.000 2.404 301 G HA2 -0.075 3.882 3.960 -0.004 0.000 0.215 301 G HA3 -0.075 3.882 3.960 -0.004 0.000 0.215 301 G C 1.716 176.723 174.900 0.178 0.000 1.174 301 G CA 1.081 46.322 45.100 0.234 0.000 0.780 301 G HN 0.807 nan 8.290 nan 0.000 0.537 302 A N 1.085 123.957 122.820 0.085 0.000 1.930 302 A HA 0.346 4.663 4.320 -0.004 0.000 0.217 302 A C 2.772 180.405 177.584 0.080 0.000 1.175 302 A CA 2.036 54.104 52.037 0.052 0.000 0.627 302 A CB -0.689 18.334 19.000 0.039 0.000 0.815 302 A HN 0.758 nan 8.150 nan 0.000 0.443 303 A N -0.249 122.639 122.820 0.114 0.000 1.972 303 A HA -0.013 4.305 4.320 -0.004 0.000 0.219 303 A C 2.146 179.809 177.584 0.132 0.000 1.169 303 A CA 1.449 53.569 52.037 0.139 0.000 0.635 303 A CB -0.496 18.609 19.000 0.175 0.000 0.810 303 A HN 0.483 nan 8.150 nan 0.000 0.446 304 L N -0.443 120.871 121.223 0.151 0.000 2.007 304 L HA -0.128 4.210 4.340 -0.004 0.000 0.205 304 L C 2.896 179.835 176.870 0.114 0.000 1.073 304 L CA 1.774 56.708 54.840 0.157 0.000 0.744 304 L CB -1.190 41.033 42.059 0.273 0.000 0.898 304 L HN 0.546 nan 8.230 nan 0.000 0.435 305 T N -2.840 111.762 114.554 0.080 0.000 2.996 305 T HA -0.197 4.151 4.350 -0.004 0.000 0.271 305 T C 1.414 176.107 174.700 -0.012 0.000 1.126 305 T CA 1.653 63.731 62.100 -0.037 0.000 1.103 305 T CB -0.607 68.155 68.868 -0.177 0.000 0.870 305 T HN 0.307 nan 8.240 nan 0.000 0.528 306 N N 1.431 120.143 118.700 0.021 0.000 2.368 306 N HA 0.202 4.939 4.740 -0.004 0.000 0.176 306 N C 1.978 177.497 175.510 0.014 0.000 1.021 306 N CA 0.814 53.877 53.050 0.022 0.000 0.888 306 N CB -0.444 38.072 38.487 0.047 0.000 0.995 306 N HN 0.404 nan 8.380 nan 0.000 0.437 307 A N -0.170 122.658 122.820 0.013 0.000 2.014 307 A HA -0.008 4.310 4.320 -0.004 0.000 0.218 307 A C 1.551 179.119 177.584 -0.027 0.000 1.163 307 A CA 1.261 53.286 52.037 -0.021 0.000 0.652 307 A CB -0.267 18.703 19.000 -0.050 0.000 0.808 307 A HN 0.279 nan 8.150 nan 0.000 0.449 308 D N -0.002 120.394 120.400 -0.007 0.000 2.162 308 D HA 0.071 4.709 4.640 -0.004 0.000 0.203 308 D C 2.160 178.456 176.300 -0.008 0.000 0.967 308 D CA 1.312 55.310 54.000 -0.005 0.000 0.840 308 D CB -0.238 40.569 40.800 0.012 0.000 0.972 308 D HN 0.383 nan 8.370 nan 0.000 0.482 309 A N 0.511 123.326 122.820 -0.009 0.000 2.014 309 A HA 0.129 4.447 4.320 -0.004 0.000 0.218 309 A C 2.093 179.672 177.584 -0.008 0.000 1.163 309 A CA 1.588 53.620 52.037 -0.008 0.000 0.652 309 A CB -0.222 18.773 19.000 -0.009 0.000 0.808 309 A HN 0.200 nan 8.150 nan 0.000 0.449 310 A N -1.521 121.292 122.820 -0.012 0.000 2.238 310 A HA 0.254 4.572 4.320 -0.004 0.000 0.210 310 A C 2.125 179.689 177.584 -0.032 0.000 1.179 310 A CA 1.202 53.228 52.037 -0.018 0.000 0.827 310 A CB -0.373 18.617 19.000 -0.016 0.000 0.856 310 A HN 0.401 nan 8.150 nan 0.000 0.488 311 S N -0.684 114.995 115.700 -0.035 0.000 2.406 311 S HA 0.024 4.492 4.470 -0.004 0.000 0.224 311 S C 1.906 176.498 174.600 -0.014 0.000 1.030 311 S CA 1.229 59.400 58.200 -0.049 0.000 0.958 311 S CB -0.307 62.862 63.200 -0.053 0.000 0.811 311 S HN 0.710 nan 8.310 nan 0.000 0.489 312 V N 0.712 120.629 119.914 0.005 0.000 3.041 312 V HA 0.124 4.242 4.120 -0.004 0.000 0.260 312 V C 0.778 176.884 176.094 0.021 0.000 1.105 312 V CA 1.568 63.884 62.300 0.026 0.000 1.125 312 V CB -0.420 31.418 31.823 0.024 0.000 0.730 312 V HN 0.405 nan 8.190 nan 0.000 0.479 313 D N -0.435 119.967 120.400 0.004 0.000 2.373 313 D HA 0.510 5.147 4.640 -0.004 0.000 0.227 313 D C 0.225 176.519 176.300 -0.011 0.000 1.091 313 D CA -0.149 53.851 54.000 0.000 0.000 0.840 313 D CB 0.885 41.684 40.800 -0.002 0.000 1.060 313 D HN 0.256 nan 8.370 nan 0.000 0.502 314 L N 2.901 124.115 121.223 -0.014 0.000 3.069 314 L HA 0.128 4.465 4.340 -0.004 0.000 0.271 314 L C 1.515 178.367 176.870 -0.030 0.000 1.201 314 L CA -0.049 54.770 54.840 -0.035 0.000 1.015 314 L CB 0.325 42.335 42.059 -0.081 0.000 1.371 314 L HN 0.405 nan 8.230 nan 0.000 0.574 315 S N -1.457 114.234 115.700 -0.015 0.000 2.558 315 S HA 0.163 4.631 4.470 -0.004 0.000 0.217 315 S C 1.005 175.600 174.600 -0.009 0.000 0.975 315 S CA 0.165 58.359 58.200 -0.011 0.000 0.912 315 S CB 0.184 63.382 63.200 -0.004 0.000 0.776 315 S HN 0.260 nan 8.310 nan 0.000 0.526 316 G N 0.654 109.449 108.800 -0.009 0.000 2.671 316 G HA2 0.347 4.304 3.960 -0.004 0.000 0.275 316 G HA3 0.347 4.304 3.960 -0.004 0.000 0.275 316 G C -1.069 173.826 174.900 -0.007 0.000 1.368 316 G CA -0.650 44.446 45.100 -0.007 0.000 1.044 316 G HN 0.241 nan 8.290 nan 0.000 0.543 317 D N 0.483 120.881 120.400 -0.004 0.000 2.493 317 D HA 0.039 4.676 4.640 -0.004 0.000 0.240 317 D C -0.940 175.357 176.300 -0.004 0.000 1.142 317 D CA -1.063 52.935 54.000 -0.003 0.000 0.872 317 D CB 1.782 42.582 40.800 0.000 0.000 1.173 317 D HN 0.022 nan 8.370 nan 0.000 0.467 318 P HA -0.058 nan 4.420 nan 0.000 0.225 318 P C 0.326 177.626 177.300 0.000 0.000 1.156 318 P CA 0.583 63.681 63.100 -0.003 0.000 0.787 318 P CB 0.592 32.294 31.700 0.003 0.000 0.802 319 D N -0.296 120.107 120.400 0.005 0.000 2.240 319 D HA -0.066 4.572 4.640 -0.004 0.000 0.206 319 D C 2.045 178.353 176.300 0.013 0.000 0.963 319 D CA 0.724 54.731 54.000 0.012 0.000 0.863 319 D CB -0.216 40.592 40.800 0.014 0.000 0.973 319 D HN 0.114 nan 8.370 nan 0.000 0.501 320 E N 0.877 121.081 120.200 0.007 0.000 2.047 320 E HA -0.135 4.213 4.350 -0.004 0.000 0.191 320 E C 2.015 178.620 176.600 0.008 0.000 0.987 320 E CA 0.449 56.854 56.400 0.009 0.000 0.799 320 E CB -0.195 29.508 29.700 0.005 0.000 0.752 320 E HN 0.312 nan 8.360 nan 0.000 0.449 321 R N 0.757 121.255 120.500 -0.003 0.000 2.341 321 R HA -0.066 4.271 4.340 -0.004 0.000 0.213 321 R C 1.882 178.172 176.300 -0.018 0.000 1.082 321 R CA 1.297 57.388 56.100 -0.014 0.000 1.017 321 R CB -0.237 30.046 30.300 -0.028 0.000 0.860 321 R HN 0.108 nan 8.270 nan 0.000 0.473 322 G N 0.546 109.345 108.800 -0.003 0.000 2.441 322 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.212 322 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.212 322 G C 1.335 176.261 174.900 0.043 0.000 1.164 322 G CA -0.094 45.009 45.100 0.005 0.000 0.811 322 G HN 0.282 nan 8.290 nan 0.000 0.535 323 R N 0.142 120.679 120.500 0.061 0.000 2.075 323 R HA 0.109 4.446 4.340 -0.004 0.000 0.226 323 R C 2.958 179.307 176.300 0.081 0.000 1.114 323 R CA 1.097 57.259 56.100 0.104 0.000 0.972 323 R CB -0.433 29.910 30.300 0.071 0.000 0.869 323 R HN 0.293 nan 8.270 nan 0.000 0.437 324 R N 1.081 121.608 120.500 0.046 0.000 2.200 324 R HA -0.065 4.272 4.340 -0.004 0.000 0.234 324 R C 1.861 178.185 176.300 0.041 0.000 1.127 324 R CA 1.914 58.038 56.100 0.040 0.000 0.989 324 R CB -0.956 29.358 30.300 0.023 0.000 0.869 324 R HN 0.299 nan 8.270 nan 0.000 0.459 325 M N -1.832 117.786 119.600 0.029 0.000 2.556 325 M HA 0.179 4.656 4.480 -0.004 0.000 0.259 325 M C 2.449 178.782 176.300 0.055 0.000 1.175 325 M CA 1.211 56.519 55.300 0.013 0.000 1.202 325 M CB 0.144 32.714 32.600 -0.050 0.000 1.298 325 M HN 0.357 nan 8.290 nan 0.000 0.492 326 M N 0.491 120.131 119.600 0.067 0.000 2.159 326 M HA -0.123 4.355 4.480 -0.004 0.000 0.263 326 M C 1.791 178.175 176.300 0.140 0.000 1.063 326 M CA 1.995 57.371 55.300 0.127 0.000 1.110 326 M CB -0.662 31.978 32.600 0.067 0.000 1.374 326 M HN 0.111 nan 8.290 nan 0.000 0.411 327 T N 2.075 116.706 114.554 0.128 0.000 2.588 327 T HA -0.041 4.306 4.350 -0.004 0.000 0.261 327 T C -0.846 173.715 174.700 -0.232 0.000 1.069 327 T CA 2.117 64.212 62.100 -0.008 0.000 1.172 327 T CB -1.502 67.349 68.868 -0.028 0.000 0.863 327 T HN 0.375 nan 8.240 nan 0.000 0.408 328 P HA -0.115 nan 4.420 nan 0.000 0.221 328 P C 1.435 178.820 177.300 0.142 0.000 1.145 328 P CA 1.093 64.255 63.100 0.104 0.000 0.795 328 P CB -0.283 31.515 31.700 0.163 0.000 0.775 329 F N 1.520 121.452 119.950 -0.029 0.000 2.051 329 F HA -0.187 4.338 4.527 -0.004 0.000 0.296 329 F C 2.376 178.164 175.800 -0.020 0.000 1.122 329 F CA 1.312 59.299 58.000 -0.022 0.000 1.201 329 F CB -0.537 38.431 39.000 -0.054 0.000 0.978 329 F HN -0.227 nan 8.300 nan 0.000 0.472 330 Q N -0.205 119.415 119.800 -0.299 0.000 2.226 330 Q HA -0.204 4.134 4.340 -0.004 0.000 0.204 330 Q C 1.944 177.870 176.000 -0.123 0.000 0.975 330 Q CA 1.313 56.908 55.803 -0.346 0.000 0.866 330 Q CB -0.704 27.914 28.738 -0.199 0.000 0.915 330 Q HN 0.564 nan 8.270 nan 0.000 0.440 331 Y N 0.258 120.542 120.300 -0.027 0.000 2.220 331 Y HA -0.062 4.486 4.550 -0.004 0.000 0.291 331 Y C 2.398 178.278 175.900 -0.033 0.000 1.129 331 Y CA 0.573 58.670 58.100 -0.004 0.000 1.161 331 Y CB -0.916 37.562 38.460 0.030 0.000 0.997 331 Y HN 0.097 nan 8.280 nan 0.000 0.522 332 A N -0.104 122.789 122.820 0.122 0.000 1.898 332 A HA -0.192 4.126 4.320 -0.004 0.000 0.216 332 A C 2.316 179.878 177.584 -0.036 0.000 1.181 332 A CA 1.774 53.842 52.037 0.052 0.000 0.620 332 A CB -0.590 18.456 19.000 0.077 0.000 0.819 332 A HN 0.385 nan 8.150 nan 0.000 0.442 333 K N -1.236 119.067 120.400 -0.162 0.000 2.026 333 K HA -0.161 4.157 4.320 -0.004 0.000 0.208 333 K C 2.048 178.571 176.600 -0.128 0.000 1.048 333 K CA 1.828 57.981 56.287 -0.223 0.000 0.929 333 K CB -0.249 31.985 32.500 -0.445 0.000 0.713 333 K HN 0.344 nan 8.250 nan 0.000 0.439 334 M N 0.653 120.217 119.600 -0.061 0.000 2.149 334 M HA -0.172 4.305 4.480 -0.004 0.000 0.261 334 M C 1.755 178.055 176.300 -0.000 0.000 1.064 334 M CA 1.852 57.160 55.300 0.013 0.000 1.102 334 M CB -0.210 32.452 32.600 0.103 0.000 1.369 334 M HN 0.147 nan 8.290 nan 0.000 0.408 335 T N -1.032 113.524 114.554 0.004 0.000 2.732 335 T HA -0.111 4.237 4.350 -0.004 0.000 0.261 335 T C 1.765 176.449 174.700 -0.026 0.000 1.040 335 T CA 1.610 63.708 62.100 -0.002 0.000 1.145 335 T CB -0.619 68.258 68.868 0.015 0.000 0.866 335 T HN 0.326 nan 8.240 nan 0.000 0.427 336 V N 2.629 122.521 119.914 -0.037 0.000 2.490 336 V HA -0.160 3.957 4.120 -0.004 0.000 0.250 336 V C 2.009 178.038 176.094 -0.108 0.000 1.061 336 V CA 1.694 63.965 62.300 -0.047 0.000 1.064 336 V CB -0.644 31.160 31.823 -0.031 0.000 0.670 336 V HN 0.426 nan 8.190 nan 0.000 0.461 337 N N 0.717 119.326 118.700 -0.153 0.000 2.364 337 N HA -0.151 4.586 4.740 -0.004 0.000 0.183 337 N C 1.619 177.030 175.510 -0.165 0.000 1.022 337 N CA 1.799 54.723 53.050 -0.211 0.000 0.883 337 N CB -0.036 38.330 38.487 -0.202 0.000 0.965 337 N HN 0.924 nan 8.380 nan 0.000 0.438 338 E N -1.198 118.936 120.200 -0.110 0.000 2.453 338 E HA 0.066 4.414 4.350 -0.004 0.000 0.211 338 E C 1.455 178.022 176.600 -0.055 0.000 0.897 338 E CA -0.157 56.187 56.400 -0.093 0.000 1.063 338 E CB -0.265 29.381 29.700 -0.089 0.000 1.080 338 E HN -0.039 nan 8.360 nan 0.000 0.512 339 L N 1.079 122.279 121.223 -0.039 0.000 2.307 339 L HA 0.304 4.642 4.340 -0.004 0.000 0.211 339 L C 2.185 179.058 176.870 0.005 0.000 1.099 339 L CA 1.284 56.119 54.840 -0.010 0.000 0.816 339 L CB 0.038 42.099 42.059 0.002 0.000 0.952 339 L HN 0.291 nan 8.230 nan 0.000 0.455 340 A N 0.825 123.643 122.820 -0.004 0.000 1.843 340 A HA 0.046 4.364 4.320 -0.004 0.000 0.213 340 A C -0.406 177.196 177.584 0.030 0.000 1.202 340 A CA 1.311 53.365 52.037 0.028 0.000 0.607 340 A CB -1.856 17.172 19.000 0.047 0.000 0.847 340 A HN 0.371 nan 8.150 nan 0.000 0.445 341 P HA -0.029 nan 4.420 nan 0.000 0.234 341 P C 1.135 178.455 177.300 0.034 0.000 1.167 341 P CA 1.510 64.610 63.100 0.001 0.000 0.763 341 P CB 0.024 31.684 31.700 -0.067 0.000 0.835 342 A N 0.491 123.324 122.820 0.022 0.000 1.975 342 A HA -0.025 4.293 4.320 -0.004 0.000 0.215 342 A C 2.288 179.900 177.584 0.046 0.000 1.170 342 A CA 1.467 53.522 52.037 0.029 0.000 0.656 342 A CB -1.337 17.670 19.000 0.011 0.000 0.821 342 A HN 0.178 nan 8.150 nan 0.000 0.449 343 V N -1.107 118.837 119.914 0.050 0.000 2.535 343 V HA -0.095 4.023 4.120 -0.004 0.000 0.246 343 V C 2.283 178.419 176.094 0.070 0.000 1.045 343 V CA 1.653 63.987 62.300 0.056 0.000 1.058 343 V CB -1.151 30.707 31.823 0.059 0.000 0.689 343 V HN 0.567 nan 8.190 nan 0.000 0.461 344 V N -0.758 119.211 119.914 0.091 0.000 2.667 344 V HA -0.138 3.979 4.120 -0.004 0.000 0.252 344 V C 2.261 178.439 176.094 0.141 0.000 1.065 344 V CA 2.445 64.818 62.300 0.121 0.000 1.083 344 V CB -1.031 30.884 31.823 0.154 0.000 0.692 344 V HN 0.577 nan 8.190 nan 0.000 0.468 345 D N 0.559 121.045 120.400 0.143 0.000 2.224 345 D HA -0.134 4.504 4.640 -0.004 0.000 0.205 345 D C 1.759 178.087 176.300 0.045 0.000 0.965 345 D CA 1.326 55.404 54.000 0.129 0.000 0.852 345 D CB -0.111 40.774 40.800 0.142 0.000 0.947 345 D HN 0.499 nan 8.370 nan 0.000 0.494 346 D N -0.964 119.459 120.400 0.039 0.000 2.183 346 D HA -0.051 4.586 4.640 -0.004 0.000 0.205 346 D C 2.013 178.312 176.300 -0.001 0.000 0.962 346 D CA 0.413 54.422 54.000 0.014 0.000 0.849 346 D CB -0.309 40.504 40.800 0.021 0.000 0.978 346 D HN 0.296 nan 8.370 nan 0.000 0.488 347 C N 0.509 119.818 119.300 0.014 0.000 2.435 347 C HA -0.039 4.418 4.460 -0.004 0.000 0.279 347 C C 2.629 177.587 174.990 -0.054 0.000 1.321 347 C CA -0.043 58.974 59.018 -0.001 0.000 1.752 347 C CB -0.820 26.941 27.740 0.035 0.000 1.959 347 C HN 0.261 nan 8.230 nan 0.000 0.500 348 L N 1.721 122.917 121.223 -0.044 0.000 2.023 348 L HA -0.055 4.283 4.340 -0.004 0.000 0.205 348 L C 2.734 179.523 176.870 -0.135 0.000 1.073 348 L CA 2.379 57.157 54.840 -0.103 0.000 0.745 348 L CB -0.649 41.349 42.059 -0.101 0.000 0.900 348 L HN 0.398 nan 8.230 nan 0.000 0.435 349 S N -1.626 114.017 115.700 -0.096 0.000 2.607 349 S HA -0.070 4.397 4.470 -0.004 0.000 0.224 349 S C 1.691 176.234 174.600 -0.095 0.000 0.969 349 S CA 0.558 58.700 58.200 -0.096 0.000 0.927 349 S CB -0.330 62.831 63.200 -0.065 0.000 0.772 349 S HN 0.286 nan 8.310 nan 0.000 0.533 350 L N 0.682 121.843 121.223 -0.105 0.000 2.357 350 L HA 0.428 4.766 4.340 -0.004 0.000 0.211 350 L C 2.132 178.890 176.870 -0.186 0.000 1.075 350 L CA 0.916 55.702 54.840 -0.091 0.000 0.830 350 L CB -0.155 41.877 42.059 -0.045 0.000 0.996 350 L HN 0.225 nan 8.230 nan 0.000 0.467 351 V N -0.337 119.370 119.914 -0.345 0.000 2.878 351 V HA 0.430 4.548 4.120 -0.004 0.000 0.250 351 V C 1.267 177.023 176.094 -0.562 0.000 1.075 351 V CA 0.749 62.593 62.300 -0.760 0.000 1.096 351 V CB -0.895 30.430 31.823 -0.830 0.000 0.724 351 V HN 0.621 nan 8.190 nan 0.000 0.467 352 G N -0.416 108.194 108.800 -0.318 0.000 2.610 352 G HA2 -0.002 3.956 3.960 -0.004 0.000 0.304 352 G HA3 -0.002 3.956 3.960 -0.004 0.000 0.304 352 G C 0.668 175.455 174.900 -0.188 0.000 1.309 352 G CA -0.267 44.711 45.100 -0.204 0.000 0.906 352 G HN 0.632 nan 8.290 nan 0.000 0.521 353 G N -0.661 108.064 108.800 -0.124 0.000 2.485 353 G HA2 0.260 4.218 3.960 -0.004 0.000 0.221 353 G HA3 0.260 4.218 3.960 -0.004 0.000 0.221 353 G C 2.401 177.273 174.900 -0.047 0.000 1.115 353 G CA 3.334 48.383 45.100 -0.085 0.000 0.751 353 G HN 2.192 nan 8.290 nan 0.000 0.567 354 L N 0.064 121.236 121.223 -0.084 0.000 2.261 354 L HA 0.505 4.842 4.340 -0.004 0.000 0.216 354 L C 2.936 179.703 176.870 -0.173 0.000 1.114 354 L CA 2.466 57.270 54.840 -0.061 0.000 0.777 354 L CB -1.365 40.686 42.059 -0.013 0.000 0.910 354 L HN 0.509 nan 8.230 nan 0.000 0.440 355 A N -3.220 119.395 122.820 -0.341 0.000 2.238 355 A HA 0.113 4.431 4.320 -0.004 0.000 0.208 355 A C 1.931 179.444 177.584 -0.119 0.000 1.177 355 A CA 0.647 52.398 52.037 -0.478 0.000 0.804 355 A CB -0.552 18.126 19.000 -0.537 0.000 0.823 355 A HN 0.818 nan 8.150 nan 0.000 0.482 356 Y N -0.102 120.098 120.300 -0.166 0.000 2.462 356 Y HA 0.184 4.732 4.550 -0.004 0.000 0.261 356 Y C 1.269 177.142 175.900 -0.046 0.000 1.146 356 Y CA 0.609 58.640 58.100 -0.115 0.000 1.283 356 Y CB 0.039 38.429 38.460 -0.117 0.000 1.090 356 Y HN 0.158 nan 8.280 nan 0.000 0.526 357 T N 0.138 114.713 114.554 0.035 0.000 2.884 357 T HA 0.334 4.682 4.350 -0.004 0.000 0.298 357 T C 1.438 176.136 174.700 -0.003 0.000 0.998 357 T CA 0.247 62.359 62.100 0.021 0.000 1.124 357 T CB 1.130 70.041 68.868 0.071 0.000 0.931 357 T HN 0.413 nan 8.240 nan 0.000 0.531 358 A N 4.207 127.005 122.820 -0.036 0.000 2.024 358 A HA 0.072 4.389 4.320 -0.004 0.000 0.220 358 A C 2.366 179.960 177.584 0.017 0.000 1.164 358 A CA 1.905 53.926 52.037 -0.026 0.000 0.643 358 A CB -1.072 17.909 19.000 -0.033 0.000 0.806 358 A HN 0.986 nan 8.150 nan 0.000 0.451 359 G N -1.691 107.130 108.800 0.035 0.000 2.422 359 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.218 359 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.218 359 G C 0.845 175.776 174.900 0.051 0.000 1.140 359 G CA 0.557 45.680 45.100 0.039 0.000 0.775 359 G HN 0.667 nan 8.290 nan 0.000 0.545 360 H N 1.577 120.650 119.070 0.005 0.000 2.732 360 H HA 0.120 4.674 4.556 -0.004 0.000 0.351 360 H C -1.105 174.231 175.328 0.013 0.000 1.090 360 H CA -1.347 54.709 56.048 0.013 0.000 1.431 360 H CB 2.197 31.963 29.762 0.006 0.000 1.447 360 H HN 0.028 nan 8.280 nan 0.000 0.582 361 P HA -0.152 nan 4.420 nan 0.000 0.221 361 P C 1.626 179.009 177.300 0.138 0.000 1.150 361 P CA 0.415 63.497 63.100 -0.031 0.000 0.800 361 P CB 0.412 32.037 31.700 -0.124 0.000 0.787 362 L N 0.042 121.500 121.223 0.392 0.000 2.362 362 L HA -0.035 4.302 4.340 -0.004 0.000 0.219 362 L C 2.643 179.629 176.870 0.194 0.000 1.134 362 L CA 1.452 56.468 54.840 0.293 0.000 0.807 362 L CB -1.409 40.801 42.059 0.251 0.000 0.927 362 L HN -0.032 nan 8.230 nan 0.000 0.447 363 S N -0.922 114.885 115.700 0.179 0.000 2.362 363 S HA -0.161 4.306 4.470 -0.004 0.000 0.221 363 S C 2.264 176.949 174.600 0.141 0.000 1.032 363 S CA 0.954 59.215 58.200 0.102 0.000 0.973 363 S CB -0.126 63.087 63.200 0.022 0.000 0.849 363 S HN 0.501 nan 8.310 nan 0.000 0.465 364 R N 0.655 121.221 120.500 0.111 0.000 2.080 364 R HA 0.001 4.338 4.340 -0.004 0.000 0.236 364 R C 2.294 178.663 176.300 0.115 0.000 1.137 364 R CA 1.755 57.911 56.100 0.094 0.000 0.943 364 R CB -0.550 29.790 30.300 0.066 0.000 0.846 364 R HN 0.436 nan 8.270 nan 0.000 0.431 365 L N -0.229 121.069 121.223 0.125 0.000 2.081 365 L HA -0.242 4.096 4.340 -0.004 0.000 0.212 365 L C 2.408 179.366 176.870 0.147 0.000 1.080 365 L CA 1.579 56.493 54.840 0.123 0.000 0.754 365 L CB -0.711 41.422 42.059 0.123 0.000 0.893 365 L HN 0.362 nan 8.230 nan 0.000 0.433 366 Y N 0.780 121.116 120.300 0.060 0.000 2.403 366 Y HA -0.187 4.361 4.550 -0.004 0.000 0.291 366 Y C 2.623 178.562 175.900 0.064 0.000 1.143 366 Y CA 1.332 59.465 58.100 0.056 0.000 1.257 366 Y CB -0.025 38.460 38.460 0.042 0.000 0.984 366 Y HN 0.019 nan 8.280 nan 0.000 0.550 367 R N -0.743 119.768 120.500 0.018 0.000 2.156 367 R HA -0.021 4.316 4.340 -0.004 0.000 0.207 367 R C 1.431 177.748 176.300 0.027 0.000 1.040 367 R CA 0.983 57.066 56.100 -0.027 0.000 1.013 367 R CB -0.026 30.305 30.300 0.051 0.000 0.931 367 R HN 0.247 nan 8.270 nan 0.000 0.465 368 D N 0.389 120.833 120.400 0.072 0.000 2.144 368 D HA -0.127 4.511 4.640 -0.004 0.000 0.200 368 D C 1.741 178.145 176.300 0.172 0.000 0.978 368 D CA 0.709 54.778 54.000 0.116 0.000 0.833 368 D CB -0.039 40.816 40.800 0.091 0.000 0.961 368 D HN -0.069 nan 8.370 nan 0.000 0.470 369 V N 0.605 120.598 119.914 0.132 0.000 2.490 369 V HA -0.148 3.969 4.120 -0.004 0.000 0.250 369 V C 1.961 178.122 176.094 0.111 0.000 1.061 369 V CA 1.436 63.851 62.300 0.193 0.000 1.064 369 V CB -0.198 31.681 31.823 0.093 0.000 0.670 369 V HN 0.123 nan 8.190 nan 0.000 0.461 370 R N -0.396 120.112 120.500 0.014 0.000 2.339 370 R HA 0.083 4.420 4.340 -0.004 0.000 0.199 370 R C 2.075 178.431 176.300 0.094 0.000 1.018 370 R CA 0.853 56.936 56.100 -0.029 0.000 1.036 370 R CB -0.456 29.815 30.300 -0.049 0.000 0.899 370 R HN 0.636 nan 8.270 nan 0.000 0.473 371 A N 0.254 123.213 122.820 0.232 0.000 1.873 371 A HA -0.072 4.246 4.320 -0.004 0.000 0.215 371 A C 2.301 180.007 177.584 0.203 0.000 1.186 371 A CA 1.633 53.884 52.037 0.357 0.000 0.616 371 A CB -0.885 18.364 19.000 0.415 0.000 0.823 371 A HN 0.397 nan 8.150 nan 0.000 0.442 372 G N -0.377 108.310 108.800 -0.188 0.000 2.503 372 G HA2 -0.086 3.871 3.960 -0.004 0.000 0.221 372 G HA3 -0.086 3.871 3.960 -0.004 0.000 0.221 372 G C 1.462 176.143 174.900 -0.365 0.000 1.131 372 G CA 1.285 46.007 45.100 -0.630 0.000 0.756 372 G HN 0.790 nan 8.290 nan 0.000 0.572 373 G N -0.232 108.323 108.800 -0.408 0.000 2.498 373 G HA2 -0.001 3.957 3.960 -0.004 0.000 0.219 373 G HA3 -0.001 3.957 3.960 -0.004 0.000 0.219 373 G C 1.270 175.906 174.900 -0.440 0.000 1.119 373 G CA 0.327 45.154 45.100 -0.456 0.000 0.766 373 G HN 0.458 nan 8.290 nan 0.000 0.552 374 F N -0.029 119.903 119.950 -0.031 0.000 2.721 374 F HA 0.443 4.968 4.527 -0.004 0.000 0.301 374 F C 1.358 177.164 175.800 0.010 0.000 1.096 374 F CA -0.319 57.687 58.000 0.010 0.000 1.308 374 F CB 0.238 39.262 39.000 0.041 0.000 1.086 374 F HN -0.069 nan 8.300 nan 0.000 0.587 375 M N 1.441 121.116 119.600 0.125 0.000 2.180 375 M HA 0.203 4.681 4.480 -0.004 0.000 0.358 375 M C -0.271 176.034 176.300 0.008 0.000 1.233 375 M CA -0.188 55.157 55.300 0.076 0.000 1.114 375 M CB 0.757 33.401 32.600 0.073 0.000 1.594 375 M HN -0.093 nan 8.290 nan 0.000 0.467 376 Q N 4.299 124.094 119.800 -0.008 0.000 2.230 376 Q HA 0.586 4.923 4.340 -0.004 0.000 0.253 376 Q C -2.253 173.658 176.000 -0.148 0.000 0.919 376 Q CA -1.503 54.246 55.803 -0.090 0.000 0.908 376 Q CB 1.243 29.946 28.738 -0.058 0.000 1.245 376 Q HN 0.439 nan 8.270 nan 0.000 0.437 377 P HA 0.488 nan 4.420 nan 0.000 0.296 377 P C -1.430 175.563 177.300 -0.513 0.000 1.310 377 P CA -0.480 62.172 63.100 -0.746 0.000 0.900 377 P CB 1.196 31.880 31.700 -1.693 0.000 1.111 378 Y N -0.947 119.263 120.300 -0.150 0.000 2.602 378 Y HA 0.406 4.954 4.550 -0.004 0.000 0.342 378 Y C 1.250 177.101 175.900 -0.082 0.000 1.029 378 Y CA -0.588 57.450 58.100 -0.103 0.000 1.080 378 Y CB 2.073 40.452 38.460 -0.135 0.000 1.284 378 Y HN 0.328 nan 8.280 nan 0.000 0.485 379 S N 0.214 115.994 115.700 0.134 0.000 2.608 379 S HA 0.004 4.472 4.470 -0.004 0.000 0.261 379 S C 0.935 175.586 174.600 0.085 0.000 1.314 379 S CA -0.196 58.054 58.200 0.083 0.000 0.992 379 S CB 0.242 63.503 63.200 0.102 0.000 0.935 379 S HN 0.663 nan 8.310 nan 0.000 0.564 380 Y N 2.802 123.085 120.300 -0.029 0.000 2.097 380 Y HA -0.125 4.423 4.550 -0.004 0.000 0.282 380 Y C 2.048 177.949 175.900 0.002 0.000 1.152 380 Y CA 2.368 60.452 58.100 -0.027 0.000 1.136 380 Y CB -1.031 37.397 38.460 -0.055 0.000 0.975 380 Y HN 0.410 nan 8.280 nan 0.000 0.498 381 V N 0.982 120.868 119.914 -0.046 0.000 2.324 381 V HA -0.354 3.763 4.120 -0.004 0.000 0.250 381 V C 2.135 178.143 176.094 -0.143 0.000 1.060 381 V CA 2.316 64.544 62.300 -0.120 0.000 1.042 381 V CB -0.685 31.154 31.823 0.026 0.000 0.650 381 V HN 0.485 nan 8.190 nan 0.000 0.450 382 D N 0.355 120.721 120.400 -0.056 0.000 2.110 382 D HA -0.060 4.578 4.640 -0.004 0.000 0.202 382 D C 2.287 178.515 176.300 -0.121 0.000 0.975 382 D CA 1.511 55.481 54.000 -0.049 0.000 0.839 382 D CB -0.171 40.683 40.800 0.090 0.000 0.996 382 D HN 0.441 nan 8.370 nan 0.000 0.464 383 A N 1.245 124.026 122.820 -0.066 0.000 1.986 383 A HA -0.161 4.156 4.320 -0.004 0.000 0.220 383 A C 2.398 179.921 177.584 -0.103 0.000 1.171 383 A CA 1.190 53.195 52.037 -0.054 0.000 0.640 383 A CB -0.823 18.178 19.000 0.001 0.000 0.811 383 A HN 0.186 nan 8.150 nan 0.000 0.451 384 V N 0.153 119.915 119.914 -0.254 0.000 2.307 384 V HA -0.230 3.888 4.120 -0.004 0.000 0.245 384 V C 1.984 177.985 176.094 -0.154 0.000 1.045 384 V CA 2.827 64.971 62.300 -0.260 0.000 1.024 384 V CB -0.615 30.936 31.823 -0.453 0.000 0.651 384 V HN 0.634 nan 8.190 nan 0.000 0.449 385 D N -1.366 118.946 120.400 -0.147 0.000 2.117 385 D HA -0.199 4.438 4.640 -0.004 0.000 0.197 385 D C 1.863 178.088 176.300 -0.125 0.000 0.987 385 D CA 1.873 55.803 54.000 -0.118 0.000 0.829 385 D CB -0.303 40.435 40.800 -0.102 0.000 0.961 385 D HN 0.671 nan 8.370 nan 0.000 0.460 386 Y N 0.852 120.999 120.300 -0.255 0.000 2.089 386 Y HA -0.205 4.343 4.550 -0.004 0.000 0.282 386 Y C 1.820 177.610 175.900 -0.184 0.000 1.139 386 Y CA 1.297 59.227 58.100 -0.282 0.000 1.123 386 Y CB -0.381 37.792 38.460 -0.478 0.000 0.980 386 Y HN -0.102 nan 8.280 nan 0.000 0.493 387 L N 0.315 121.472 121.223 -0.110 0.000 2.083 387 L HA -0.204 4.133 4.340 -0.004 0.000 0.209 387 L C 2.767 179.558 176.870 -0.131 0.000 1.083 387 L CA 2.129 56.898 54.840 -0.119 0.000 0.752 387 L CB -1.232 40.880 42.059 0.088 0.000 0.899 387 L HN 0.471 nan 8.230 nan 0.000 0.433 388 S N -1.538 114.093 115.700 -0.114 0.000 2.436 388 S HA -0.020 4.448 4.470 -0.004 0.000 0.228 388 S C 2.098 176.621 174.600 -0.129 0.000 1.014 388 S CA 0.605 58.751 58.200 -0.090 0.000 0.950 388 S CB -0.932 62.224 63.200 -0.073 0.000 0.784 388 S HN 0.363 nan 8.310 nan 0.000 0.504 389 G N 0.891 109.573 108.800 -0.197 0.000 2.448 389 G HA2 -0.062 3.896 3.960 -0.004 0.000 0.218 389 G HA3 -0.062 3.896 3.960 -0.004 0.000 0.218 389 G C 1.617 176.378 174.900 -0.232 0.000 1.135 389 G CA 0.311 45.289 45.100 -0.203 0.000 0.784 389 G HN 0.448 nan 8.290 nan 0.000 0.543 390 Q N 0.091 119.698 119.800 -0.321 0.000 2.250 390 Q HA 0.178 4.515 4.340 -0.004 0.000 0.200 390 Q C 2.835 178.755 176.000 -0.133 0.000 0.941 390 Q CA 0.920 56.560 55.803 -0.272 0.000 0.872 390 Q CB -0.064 28.432 28.738 -0.403 0.000 0.965 390 Q HN 0.447 nan 8.270 nan 0.000 0.480 391 A N 0.320 123.081 122.820 -0.097 0.000 2.066 391 A HA 0.059 4.376 4.320 -0.004 0.000 0.218 391 A C 1.421 178.980 177.584 -0.041 0.000 1.157 391 A CA 0.707 52.723 52.037 -0.035 0.000 0.670 391 A CB -0.018 18.978 19.000 -0.006 0.000 0.804 391 A HN 0.168 nan 8.150 nan 0.000 0.453 392 L N -3.674 117.513 121.223 -0.061 0.000 2.798 392 L HA 0.534 4.872 4.340 -0.004 0.000 0.230 392 L C 2.015 178.852 176.870 -0.055 0.000 1.868 392 L CA -0.330 54.480 54.840 -0.050 0.000 2.126 392 L CB -0.276 41.753 42.059 -0.049 0.000 2.569 392 L HN 0.190 nan 8.230 nan 0.000 0.592 393 G N -0.613 108.158 108.800 -0.048 0.000 2.658 393 G HA2 0.198 4.155 3.960 -0.004 0.000 0.217 393 G HA3 0.198 4.155 3.960 -0.004 0.000 0.217 393 G C 0.302 175.168 174.900 -0.057 0.000 1.319 393 G CA 0.064 45.137 45.100 -0.045 0.000 0.885 393 G HN 0.261 nan 8.290 nan 0.000 0.553 394 L N 0.000 121.192 121.223 -0.052 0.000 2.949 394 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 394 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 394 L CB 0.000 42.016 42.059 -0.071 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502