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 1eyk_1_B DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EEGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGSTNVTGD QVKKLDVLSN DLVINVLKSS FATCVLVSEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR DVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.530 175.510 0.033 0.000 1.280 9 N CA 0.000 53.066 53.050 0.027 0.000 0.885 9 N CB 0.000 38.506 38.487 0.031 0.000 1.341 10 I N 2.312 122.903 120.570 0.035 0.000 2.588 10 I HA 0.234 4.404 4.170 -0.000 0.000 0.283 10 I C -0.647 175.509 176.117 0.066 0.000 1.119 10 I CA 0.040 61.366 61.300 0.043 0.000 1.419 10 I CB 0.813 38.836 38.000 0.040 0.000 1.394 10 I HN 0.194 nan 8.210 nan 0.000 0.562 11 V N 7.057 127.020 119.914 0.083 0.000 2.407 11 V HA 0.289 4.409 4.120 -0.000 0.000 0.291 11 V C 0.351 176.556 176.094 0.187 0.000 1.018 11 V CA -0.668 61.714 62.300 0.135 0.000 0.842 11 V CB 1.723 33.640 31.823 0.156 0.000 0.996 11 V HN 0.887 nan 8.190 nan 0.000 0.426 12 T N 2.060 116.730 114.554 0.194 0.000 2.918 12 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 12 T C 1.188 176.052 174.700 0.274 0.000 1.001 12 T CA -0.574 61.657 62.100 0.218 0.000 1.041 12 T CB 1.460 70.413 68.868 0.142 0.000 1.028 12 T HN 0.387 nan 8.240 nan 0.000 0.511 13 L N 0.754 122.104 121.223 0.212 0.000 2.131 13 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 13 L C 2.559 179.454 176.870 0.043 0.000 1.092 13 L CA 1.650 56.454 54.840 -0.059 0.000 0.759 13 L CB -0.879 40.930 42.059 -0.417 0.000 0.903 13 L HN 0.910 nan 8.230 nan 0.000 0.435 14 T N -0.874 113.721 114.554 0.069 0.000 2.746 14 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 14 T C 2.032 176.774 174.700 0.069 0.000 1.039 14 T CA 0.879 63.008 62.100 0.048 0.000 1.142 14 T CB -0.168 68.726 68.868 0.044 0.000 0.866 14 T HN 0.217 nan 8.240 nan 0.000 0.444 15 R N 0.351 120.919 120.500 0.113 0.000 2.066 15 R HA 0.018 4.358 4.340 -0.000 0.000 0.232 15 R C 2.193 178.573 176.300 0.133 0.000 1.131 15 R CA 1.212 57.378 56.100 0.109 0.000 0.955 15 R CB -1.002 29.375 30.300 0.128 0.000 0.851 15 R HN 0.462 nan 8.270 nan 0.000 0.432 16 F N 1.380 121.373 119.950 0.072 0.000 2.075 16 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 16 F C 2.230 178.050 175.800 0.033 0.000 1.113 16 F CA 2.143 60.198 58.000 0.093 0.000 1.218 16 F CB -0.460 38.678 39.000 0.230 0.000 0.984 16 F HN -0.095 nan 8.300 nan 0.000 0.472 17 V N -0.786 119.187 119.914 0.098 0.000 2.295 17 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 17 V C 2.314 178.335 176.094 -0.120 0.000 1.049 17 V CA 1.961 64.230 62.300 -0.053 0.000 1.024 17 V CB -1.327 30.485 31.823 -0.018 0.000 0.648 17 V HN 0.536 nan 8.190 nan 0.000 0.447 18 M N 1.148 120.709 119.600 -0.066 0.000 2.080 18 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 18 M C 2.031 178.279 176.300 -0.087 0.000 1.068 18 M CA 2.495 57.758 55.300 -0.061 0.000 1.109 18 M CB -0.797 31.786 32.600 -0.028 0.000 1.342 18 M HN 0.502 nan 8.290 nan 0.000 0.405 19 E N -0.050 120.085 120.200 -0.109 0.000 2.072 19 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 19 E C 1.875 178.370 176.600 -0.176 0.000 0.985 19 E CA 1.394 57.721 56.400 -0.120 0.000 0.801 19 E CB -0.210 29.427 29.700 -0.106 0.000 0.750 19 E HN 0.489 nan 8.360 nan 0.000 0.452 20 E N -0.540 119.479 120.200 -0.302 0.000 2.204 20 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 20 E C 1.944 178.450 176.600 -0.157 0.000 0.990 20 E CA 1.050 57.272 56.400 -0.296 0.000 0.821 20 E CB -0.525 28.896 29.700 -0.464 0.000 0.750 20 E HN 0.407 nan 8.360 nan 0.000 0.477 21 G N 1.140 109.863 108.800 -0.128 0.000 2.394 21 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 21 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 21 G C 1.679 176.547 174.900 -0.053 0.000 1.165 21 G CA 0.214 45.270 45.100 -0.074 0.000 0.784 21 G HN 0.156 nan 8.290 nan 0.000 0.535 22 R N 0.526 120.991 120.500 -0.058 0.000 2.073 22 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 22 R C 2.548 178.826 176.300 -0.037 0.000 1.134 22 R CA 1.259 57.334 56.100 -0.041 0.000 0.952 22 R CB -0.338 29.938 30.300 -0.040 0.000 0.850 22 R HN 0.287 nan 8.270 nan 0.000 0.433 23 K N 0.229 120.598 120.400 -0.052 0.000 2.209 23 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 23 K C 1.773 178.356 176.600 -0.028 0.000 1.048 23 K CA 1.308 57.570 56.287 -0.042 0.000 0.940 23 K CB 0.026 32.492 32.500 -0.057 0.000 0.729 23 K HN 0.151 nan 8.250 nan 0.000 0.451 24 A N 0.559 123.361 122.820 -0.029 0.000 2.275 24 A HA 0.067 4.387 4.320 -0.000 0.000 0.212 24 A C 0.127 177.710 177.584 -0.002 0.000 1.201 24 A CA -0.120 51.910 52.037 -0.011 0.000 0.843 24 A CB -0.033 18.962 19.000 -0.009 0.000 0.873 24 A HN 0.278 nan 8.150 nan 0.000 0.492 25 R N -1.003 119.493 120.500 -0.007 0.000 3.422 25 R HA -0.162 4.178 4.340 -0.000 0.000 0.267 25 R C 0.643 176.947 176.300 0.007 0.000 1.074 25 R CA 0.290 56.389 56.100 -0.001 0.000 0.718 25 R CB -2.348 27.953 30.300 0.001 0.000 1.157 25 R HN 0.614 nan 8.270 nan 0.000 0.440 26 G N -0.263 108.542 108.800 0.009 0.000 2.572 26 G HA2 0.236 4.196 3.960 -0.000 0.000 0.261 26 G HA3 0.236 4.196 3.960 -0.000 0.000 0.261 26 G C 1.191 176.104 174.900 0.022 0.000 1.197 26 G CA 0.105 45.220 45.100 0.025 0.000 0.870 26 G HN 0.261 nan 8.290 nan 0.000 0.548 27 T N -2.820 111.755 114.554 0.034 0.000 3.085 27 T HA 0.287 4.637 4.350 -0.000 0.000 0.263 27 T C 1.772 176.487 174.700 0.025 0.000 1.127 27 T CA 1.095 63.212 62.100 0.027 0.000 1.103 27 T CB 0.031 68.918 68.868 0.032 0.000 0.921 27 T HN 2.066 nan 8.240 nan 0.000 0.510 28 G N 0.839 109.656 108.800 0.029 0.000 2.201 28 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.212 28 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.212 28 G C 0.605 175.522 174.900 0.028 0.000 0.994 28 G CA 0.487 45.596 45.100 0.015 0.000 0.644 28 G HN 0.546 nan 8.290 nan 0.000 0.508 29 E N -0.256 119.988 120.200 0.073 0.000 2.051 29 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 29 E C 2.404 179.047 176.600 0.072 0.000 0.991 29 E CA 1.364 57.833 56.400 0.116 0.000 0.799 29 E CB -0.158 29.665 29.700 0.205 0.000 0.748 29 E HN 0.600 nan 8.360 nan 0.000 0.449 30 M N 0.046 119.672 119.600 0.044 0.000 2.296 30 M HA -0.121 4.359 4.480 -0.000 0.000 0.265 30 M C 1.867 178.061 176.300 -0.177 0.000 1.064 30 M CA 1.273 56.433 55.300 -0.233 0.000 1.109 30 M CB 0.119 32.576 32.600 -0.238 0.000 1.396 30 M HN 0.072 nan 8.290 nan 0.000 0.430 31 T N -0.117 114.385 114.554 -0.086 0.000 2.777 31 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 31 T C 1.589 176.242 174.700 -0.080 0.000 1.040 31 T CA 1.395 63.447 62.100 -0.081 0.000 1.141 31 T CB -0.118 68.719 68.868 -0.051 0.000 0.868 31 T HN 0.383 nan 8.240 nan 0.000 0.444 32 Q N 0.577 120.344 119.800 -0.054 0.000 2.167 32 Q HA 0.018 4.358 4.340 -0.000 0.000 0.202 32 Q C 2.046 178.007 176.000 -0.066 0.000 0.970 32 Q CA 0.838 56.616 55.803 -0.041 0.000 0.855 32 Q CB -0.507 28.230 28.738 -0.002 0.000 0.911 32 Q HN 0.428 nan 8.270 nan 0.000 0.438 33 L N -0.599 120.562 121.223 -0.104 0.000 2.027 33 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 33 L C 1.779 178.526 176.870 -0.206 0.000 1.074 33 L CA 1.716 56.464 54.840 -0.154 0.000 0.745 33 L CB -0.692 41.221 42.059 -0.243 0.000 0.898 33 L HN 0.326 nan 8.230 nan 0.000 0.433 34 L N -0.316 120.775 121.223 -0.220 0.000 2.046 34 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 34 L C 2.310 179.058 176.870 -0.203 0.000 1.077 34 L CA 1.772 56.466 54.840 -0.244 0.000 0.747 34 L CB -0.741 41.197 42.059 -0.201 0.000 0.896 34 L HN 0.445 nan 8.230 nan 0.000 0.432 35 N N -0.757 117.860 118.700 -0.138 0.000 2.104 35 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 35 N C 1.910 177.362 175.510 -0.097 0.000 1.024 35 N CA 1.411 54.402 53.050 -0.098 0.000 0.853 35 N CB -0.018 38.432 38.487 -0.063 0.000 1.008 35 N HN 0.171 nan 8.380 nan 0.000 0.424 36 S N 0.745 116.381 115.700 -0.106 0.000 2.402 36 S HA -0.023 4.446 4.470 -0.000 0.000 0.229 36 S C 1.741 176.255 174.600 -0.144 0.000 1.021 36 S CA 0.441 58.581 58.200 -0.100 0.000 0.974 36 S CB -0.135 63.013 63.200 -0.087 0.000 0.800 36 S HN 0.280 nan 8.310 nan 0.000 0.484 37 L N 1.178 122.269 121.223 -0.220 0.000 2.093 37 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 37 L C 2.517 179.252 176.870 -0.226 0.000 1.085 37 L CA 1.514 56.171 54.840 -0.305 0.000 0.755 37 L CB -1.355 40.393 42.059 -0.518 0.000 0.904 37 L HN 0.477 nan 8.230 nan 0.000 0.435 38 C N -0.234 118.956 119.300 -0.184 0.000 2.429 38 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 38 C C 2.795 177.826 174.990 0.068 0.000 1.262 38 C CA 1.641 60.615 59.018 -0.073 0.000 1.733 38 C CB -0.843 26.864 27.740 -0.055 0.000 2.010 38 C HN 0.591 nan 8.230 nan 0.000 0.483 39 T N 0.813 115.369 114.554 0.004 0.000 2.777 39 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 39 T C 2.149 176.855 174.700 0.009 0.000 1.040 39 T CA 1.671 63.779 62.100 0.013 0.000 1.141 39 T CB -0.550 68.308 68.868 -0.017 0.000 0.868 39 T HN 0.710 nan 8.240 nan 0.000 0.444 40 A N 1.116 123.918 122.820 -0.030 0.000 1.883 40 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 40 A C 2.580 180.180 177.584 0.026 0.000 1.186 40 A CA 1.556 53.571 52.037 -0.037 0.000 0.624 40 A CB -1.142 17.796 19.000 -0.103 0.000 0.822 40 A HN 0.344 nan 8.150 nan 0.000 0.444 41 V N 0.250 120.209 119.914 0.076 0.000 2.332 41 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 41 V C 2.477 178.726 176.094 0.259 0.000 1.055 41 V CA 2.432 64.864 62.300 0.220 0.000 1.038 41 V CB -0.726 31.241 31.823 0.239 0.000 0.651 41 V HN 0.549 nan 8.190 nan 0.000 0.450 42 K N 0.122 120.645 120.400 0.205 0.000 2.026 42 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 42 K C 2.353 178.963 176.600 0.017 0.000 1.048 42 K CA 1.503 57.842 56.287 0.087 0.000 0.929 42 K CB -0.448 32.060 32.500 0.015 0.000 0.713 42 K HN 0.478 nan 8.250 nan 0.000 0.439 43 A N 1.647 124.471 122.820 0.006 0.000 1.877 43 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 43 A C 2.137 179.684 177.584 -0.061 0.000 1.186 43 A CA 1.393 53.412 52.037 -0.030 0.000 0.620 43 A CB -0.657 18.327 19.000 -0.028 0.000 0.822 43 A HN 0.189 nan 8.150 nan 0.000 0.443 44 I N 0.791 121.326 120.570 -0.058 0.000 2.226 44 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 44 I C 2.887 178.786 176.117 -0.364 0.000 1.100 44 I CA 1.637 62.842 61.300 -0.157 0.000 1.374 44 I CB -0.433 37.515 38.000 -0.086 0.000 1.057 44 I HN 0.508 nan 8.210 nan 0.000 0.413 45 S N -0.180 115.306 115.700 -0.357 0.000 2.368 45 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 45 S C 2.014 176.489 174.600 -0.208 0.000 1.030 45 S CA 1.764 59.713 58.200 -0.418 0.000 0.999 45 S CB -1.047 62.150 63.200 -0.006 0.000 0.844 45 S HN 0.344 nan 8.310 nan 0.000 0.459 46 T N 2.539 117.020 114.554 -0.122 0.000 2.759 46 T HA 0.009 4.359 4.350 -0.000 0.000 0.269 46 T C 2.118 176.764 174.700 -0.090 0.000 1.042 46 T CA 1.494 63.543 62.100 -0.085 0.000 1.140 46 T CB -0.735 68.094 68.868 -0.064 0.000 0.864 46 T HN 0.641 nan 8.240 nan 0.000 0.455 47 A N 0.586 123.338 122.820 -0.112 0.000 1.929 47 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 47 A C 2.547 180.069 177.584 -0.103 0.000 1.176 47 A CA 0.979 52.961 52.037 -0.092 0.000 0.628 47 A CB -0.795 18.153 19.000 -0.087 0.000 0.816 47 A HN 0.354 nan 8.150 nan 0.000 0.444 48 V N 0.054 119.861 119.914 -0.178 0.000 2.343 48 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 48 V C 2.444 178.485 176.094 -0.088 0.000 1.051 48 V CA 2.169 64.370 62.300 -0.165 0.000 1.036 48 V CB -0.783 30.847 31.823 -0.322 0.000 0.654 48 V HN 0.438 nan 8.190 nan 0.000 0.451 49 R N 0.154 120.604 120.500 -0.083 0.000 2.357 49 R HA 0.040 4.380 4.340 -0.000 0.000 0.202 49 R C 0.805 177.089 176.300 -0.027 0.000 1.047 49 R CA 0.116 56.192 56.100 -0.039 0.000 1.034 49 R CB -0.410 29.870 30.300 -0.033 0.000 0.875 49 R HN 0.300 nan 8.270 nan 0.000 0.473 50 K N -1.817 118.566 120.400 -0.028 0.000 3.192 50 K HA -0.173 4.147 4.320 -0.000 0.000 0.278 50 K C -0.505 176.094 176.600 -0.000 0.000 1.164 50 K CA 0.928 57.211 56.287 -0.008 0.000 0.816 50 K CB -2.512 29.988 32.500 -0.000 0.000 1.256 50 K HN 0.349 nan 8.250 nan 0.000 0.497 51 A N 0.269 123.081 122.820 -0.012 0.000 2.524 51 A HA 0.439 4.759 4.320 -0.000 0.000 0.250 51 A C 1.552 179.143 177.584 0.011 0.000 1.078 51 A CA 1.259 53.293 52.037 -0.005 0.000 0.761 51 A CB -0.000 18.987 19.000 -0.021 0.000 1.012 51 A HN 1.225 nan 8.150 nan 0.000 0.500 52 G N 1.763 110.588 108.800 0.042 0.000 2.136 52 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 52 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 52 G C 0.694 175.679 174.900 0.142 0.000 0.989 52 G CA 0.532 45.685 45.100 0.089 0.000 0.682 52 G HN 1.308 nan 8.290 nan 0.000 0.522 53 I N 1.032 121.669 120.570 0.112 0.000 2.614 53 I HA 0.229 4.399 4.170 -0.000 0.000 0.258 53 I C 2.699 178.952 176.117 0.225 0.000 1.189 53 I CA 2.091 63.485 61.300 0.157 0.000 1.462 53 I CB -0.401 37.659 38.000 0.099 0.000 1.092 53 I HN 0.503 nan 8.210 nan 0.000 0.442 54 A N -0.401 122.509 122.820 0.151 0.000 1.978 54 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 54 A C 2.242 179.891 177.584 0.108 0.000 1.170 54 A CA 1.827 53.926 52.037 0.103 0.000 0.636 54 A CB -1.092 17.921 19.000 0.021 0.000 0.810 54 A HN 0.618 nan 8.150 nan 0.000 0.448 55 H N -0.847 118.277 119.070 0.089 0.000 2.357 55 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 55 H C 1.948 177.311 175.328 0.058 0.000 1.082 55 H CA 1.407 57.491 56.048 0.061 0.000 1.342 55 H CB -0.112 29.670 29.762 0.033 0.000 1.389 55 H HN 0.287 nan 8.280 nan 0.000 0.511 56 L N 0.318 121.659 121.223 0.196 0.000 2.127 56 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 56 L C 1.128 177.926 176.870 -0.121 0.000 1.089 56 L CA 1.504 56.364 54.840 0.034 0.000 0.757 56 L CB -0.957 41.122 42.059 0.032 0.000 0.899 56 L HN 0.319 nan 8.230 nan 0.000 0.434 57 Y N -0.065 120.242 120.300 0.012 0.000 2.596 57 Y HA 0.311 4.861 4.550 -0.000 0.000 0.316 57 Y C 1.587 177.474 175.900 -0.023 0.000 1.156 57 Y CA 0.094 58.191 58.100 -0.005 0.000 1.300 57 Y CB -0.494 37.962 38.460 -0.007 0.000 1.130 57 Y HN 0.308 nan 8.280 nan 0.000 0.518 58 G N 0.981 109.803 108.800 0.036 0.000 2.273 58 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.280 58 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.280 58 G C 1.101 175.983 174.900 -0.030 0.000 1.047 58 G CA 0.617 45.715 45.100 -0.003 0.000 0.869 58 G HN 0.642 nan 8.290 nan 0.000 0.502 59 I N -0.960 119.559 120.570 -0.085 0.000 2.614 59 I HA 0.218 4.388 4.170 -0.000 0.000 0.258 59 I C 2.034 178.068 176.117 -0.139 0.000 1.189 59 I CA 1.694 62.919 61.300 -0.125 0.000 1.462 59 I CB 0.047 37.928 38.000 -0.199 0.000 1.092 59 I HN 0.457 nan 8.210 nan 0.000 0.442 60 A N 0.264 122.996 122.820 -0.148 0.000 2.631 60 A HA 0.617 4.937 4.320 -0.000 0.000 0.294 60 A C 0.608 178.174 177.584 -0.031 0.000 1.156 60 A CA 0.256 52.243 52.037 -0.084 0.000 0.963 60 A CB -0.278 18.675 19.000 -0.079 0.000 1.202 60 A HN 0.562 nan 8.150 nan 0.000 0.523 61 G N -0.761 108.023 108.800 -0.027 0.000 2.428 61 G HA2 0.180 4.139 3.960 -0.000 0.000 0.202 61 G HA3 0.180 4.139 3.960 -0.000 0.000 0.202 61 G C 0.095 174.991 174.900 -0.007 0.000 1.247 61 G CA 0.136 45.229 45.100 -0.011 0.000 1.020 61 G HN 1.266 nan 8.290 nan 0.000 0.529 62 S N -0.879 114.819 115.700 -0.003 0.000 2.701 62 S HA 0.586 5.056 4.470 -0.000 0.000 0.228 62 S C 0.488 175.087 174.600 -0.002 0.000 0.948 62 S CA 1.053 59.250 58.200 -0.005 0.000 1.129 62 S CB -0.169 63.025 63.200 -0.011 0.000 1.352 62 S HN 1.388 nan 8.310 nan 0.000 0.446 63 T N 0.515 115.071 114.554 0.004 0.000 3.328 63 T HA 0.105 4.455 4.350 -0.000 0.000 0.297 63 T C 1.195 175.901 174.700 0.010 0.000 0.882 63 T CA -0.064 62.039 62.100 0.005 0.000 0.906 63 T CB -0.094 68.775 68.868 0.003 0.000 1.210 63 T HN 0.423 nan 8.240 nan 0.000 0.631 64 N N 1.764 120.475 118.700 0.019 0.000 2.205 64 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 64 N C 0.469 175.991 175.510 0.019 0.000 1.015 64 N CA 1.093 54.160 53.050 0.028 0.000 0.862 64 N CB -0.065 38.456 38.487 0.056 0.000 0.986 64 N HN 0.203 nan 8.380 nan 0.000 0.429 65 V N -0.244 119.678 119.914 0.013 0.000 2.837 65 V HA 0.239 4.359 4.120 -0.000 0.000 0.310 65 V C 1.172 177.267 176.094 0.001 0.000 1.059 65 V CA 0.030 62.334 62.300 0.005 0.000 1.004 65 V CB 1.527 33.351 31.823 0.002 0.000 1.045 65 V HN 0.450 nan 8.190 nan 0.000 0.465 66 T N -1.395 113.159 114.554 -0.001 0.000 3.129 66 T HA 0.563 4.913 4.350 -0.000 0.000 0.267 66 T C 0.359 175.057 174.700 -0.004 0.000 1.018 66 T CA 0.316 62.415 62.100 -0.002 0.000 0.903 66 T CB 0.052 68.919 68.868 -0.002 0.000 1.067 66 T HN 1.128 nan 8.240 nan 0.000 0.549 67 G N 0.165 108.962 108.800 -0.005 0.000 2.548 67 G HA2 0.505 4.465 3.960 -0.000 0.000 0.301 67 G HA3 0.505 4.465 3.960 -0.000 0.000 0.301 67 G C -2.271 172.624 174.900 -0.009 0.000 1.349 67 G CA -0.902 44.194 45.100 -0.006 0.000 0.792 67 G HN 0.098 nan 8.290 nan 0.000 0.481 68 D N 1.369 121.763 120.400 -0.010 0.000 2.518 68 D HA 0.352 4.992 4.640 -0.000 0.000 0.230 68 D C -0.153 176.140 176.300 -0.012 0.000 1.138 68 D CA -0.178 53.814 54.000 -0.013 0.000 0.964 68 D CB 1.161 41.953 40.800 -0.013 0.000 1.011 68 D HN 0.094 nan 8.370 nan 0.000 0.517 69 Q N 1.338 121.130 119.800 -0.012 0.000 2.842 69 Q HA 0.193 4.533 4.340 -0.000 0.000 0.323 69 Q C -0.206 175.786 176.000 -0.013 0.000 1.111 69 Q CA -0.359 55.438 55.803 -0.011 0.000 1.047 69 Q CB 1.029 29.761 28.738 -0.010 0.000 1.280 69 Q HN 0.173 nan 8.270 nan 0.000 0.475 70 V N 1.671 121.577 119.914 -0.015 0.000 2.056 70 V HA 0.073 4.193 4.120 -0.000 0.000 0.267 70 V C 0.541 176.630 176.094 -0.009 0.000 1.535 70 V CA -0.255 62.035 62.300 -0.016 0.000 1.475 70 V CB -0.767 31.041 31.823 -0.025 0.000 1.441 70 V HN 0.325 nan 8.190 nan 0.000 0.500 71 K N 2.716 123.113 120.400 -0.006 0.000 2.430 71 K HA 0.068 4.388 4.320 -0.000 0.000 0.280 71 K C 0.358 176.959 176.600 0.001 0.000 1.063 71 K CA 0.228 56.514 56.287 -0.002 0.000 1.071 71 K CB 0.386 32.883 32.500 -0.004 0.000 0.899 71 K HN 0.504 nan 8.250 nan 0.000 0.473 72 K N 2.476 122.878 120.400 0.004 0.000 2.436 72 K HA -0.068 4.252 4.320 -0.000 0.000 0.275 72 K C 1.221 177.826 176.600 0.009 0.000 0.999 72 K CA -0.471 55.821 56.287 0.008 0.000 0.980 72 K CB 0.394 32.900 32.500 0.010 0.000 0.919 72 K HN 0.352 nan 8.250 nan 0.000 0.484 73 L N 2.555 123.783 121.223 0.009 0.000 2.051 73 L HA -0.285 4.055 4.340 -0.000 0.000 0.214 73 L C 1.717 178.593 176.870 0.011 0.000 1.076 73 L CA 1.959 56.800 54.840 0.003 0.000 0.758 73 L CB -0.467 41.593 42.059 0.002 0.000 0.890 73 L HN 0.780 nan 8.230 nan 0.000 0.433 74 D N -1.438 118.974 120.400 0.021 0.000 2.144 74 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 74 D C 2.134 178.454 176.300 0.033 0.000 0.978 74 D CA 1.277 55.297 54.000 0.032 0.000 0.833 74 D CB 0.370 41.188 40.800 0.030 0.000 0.961 74 D HN 0.280 nan 8.370 nan 0.000 0.470 75 V N 1.320 121.247 119.914 0.022 0.000 2.379 75 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 75 V C 2.518 178.625 176.094 0.022 0.000 1.044 75 V CA 0.886 63.200 62.300 0.022 0.000 1.036 75 V CB -0.360 31.471 31.823 0.013 0.000 0.664 75 V HN 0.206 nan 8.190 nan 0.000 0.453 76 L N 0.259 121.489 121.223 0.012 0.000 2.046 76 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 76 L C 2.442 179.315 176.870 0.005 0.000 1.077 76 L CA 2.148 56.989 54.840 0.003 0.000 0.747 76 L CB -0.958 41.096 42.059 -0.009 0.000 0.896 76 L HN 0.292 nan 8.230 nan 0.000 0.432 77 S N -0.172 115.537 115.700 0.015 0.000 2.382 77 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 77 S C 1.800 176.434 174.600 0.056 0.000 1.027 77 S CA 1.379 59.596 58.200 0.028 0.000 0.991 77 S CB -0.534 62.697 63.200 0.050 0.000 0.823 77 S HN 0.620 nan 8.310 nan 0.000 0.469 78 N N 1.480 120.230 118.700 0.084 0.000 2.216 78 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 78 N C 1.109 176.670 175.510 0.085 0.000 1.017 78 N CA 1.246 54.383 53.050 0.144 0.000 0.861 78 N CB -0.206 38.361 38.487 0.133 0.000 0.986 78 N HN 0.168 nan 8.380 nan 0.000 0.428 79 D N 0.076 120.501 120.400 0.041 0.000 2.117 79 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 79 D C 1.968 178.260 176.300 -0.013 0.000 0.987 79 D CA 0.653 54.663 54.000 0.016 0.000 0.829 79 D CB -0.216 40.588 40.800 0.006 0.000 0.961 79 D HN 0.326 nan 8.370 nan 0.000 0.460 80 L N 0.349 121.558 121.223 -0.023 0.000 2.017 80 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 80 L C 2.565 179.377 176.870 -0.098 0.000 1.073 80 L CA 0.626 55.437 54.840 -0.049 0.000 0.745 80 L CB -0.332 41.702 42.059 -0.041 0.000 0.894 80 L HN -0.064 nan 8.230 nan 0.000 0.432 81 V N -0.134 119.693 119.914 -0.145 0.000 2.295 81 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 81 V C 2.429 178.329 176.094 -0.324 0.000 1.049 81 V CA 1.438 63.538 62.300 -0.334 0.000 1.024 81 V CB -0.409 31.016 31.823 -0.664 0.000 0.648 81 V HN 0.261 nan 8.190 nan 0.000 0.447 82 I N 0.710 121.172 120.570 -0.181 0.000 2.127 82 I HA -0.216 3.954 4.170 -0.000 0.000 0.241 82 I C 2.383 178.454 176.117 -0.077 0.000 1.075 82 I CA 1.762 63.015 61.300 -0.078 0.000 1.334 82 I CB -1.499 36.520 38.000 0.032 0.000 1.040 82 I HN 0.419 nan 8.210 nan 0.000 0.405 83 N N 0.699 119.362 118.700 -0.062 0.000 2.142 83 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 83 N C 2.010 177.483 175.510 -0.062 0.000 1.023 83 N CA 1.094 54.113 53.050 -0.052 0.000 0.852 83 N CB -0.167 38.299 38.487 -0.035 0.000 0.998 83 N HN 0.191 nan 8.380 nan 0.000 0.424 84 V N 2.095 121.961 119.914 -0.080 0.000 2.358 84 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 84 V C 2.478 178.519 176.094 -0.089 0.000 1.047 84 V CA 1.067 63.322 62.300 -0.076 0.000 1.035 84 V CB -0.451 31.318 31.823 -0.090 0.000 0.658 84 V HN 0.226 nan 8.190 nan 0.000 0.452 85 L N -0.497 120.646 121.223 -0.134 0.000 2.056 85 L HA -0.180 4.159 4.340 -0.000 0.000 0.207 85 L C 2.589 179.408 176.870 -0.085 0.000 1.078 85 L CA 1.698 56.461 54.840 -0.128 0.000 0.749 85 L CB -0.574 41.380 42.059 -0.176 0.000 0.901 85 L HN 0.285 nan 8.230 nan 0.000 0.433 86 K N -0.359 119.984 120.400 -0.094 0.000 2.147 86 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 86 K C 1.946 178.441 176.600 -0.175 0.000 1.049 86 K CA 1.290 57.498 56.287 -0.131 0.000 0.936 86 K CB -0.068 32.359 32.500 -0.122 0.000 0.722 86 K HN 0.123 nan 8.250 nan 0.000 0.446 87 S N 0.566 116.230 115.700 -0.061 0.000 2.607 87 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 87 S C 1.613 176.365 174.600 0.253 0.000 0.969 87 S CA 0.831 59.077 58.200 0.076 0.000 0.927 87 S CB 0.007 63.255 63.200 0.081 0.000 0.772 87 S HN 0.372 nan 8.310 nan 0.000 0.533 88 S N 0.505 116.287 115.700 0.138 0.000 2.524 88 S HA 0.124 4.594 4.470 -0.000 0.000 0.216 88 S C 0.566 175.359 174.600 0.323 0.000 0.987 88 S CA -0.282 58.024 58.200 0.176 0.000 0.909 88 S CB -0.760 62.465 63.200 0.042 0.000 0.781 88 S HN 0.308 nan 8.310 nan 0.000 0.521 89 F N 0.442 120.390 119.950 -0.003 0.000 3.100 89 F HA -0.259 4.268 4.527 -0.000 0.000 0.283 89 F C 1.165 176.983 175.800 0.031 0.000 0.900 89 F CA 0.367 58.373 58.000 0.011 0.000 1.010 89 F CB -1.733 37.271 39.000 0.006 0.000 1.029 89 F HN 0.459 nan 8.300 nan 0.000 0.637 90 A N -1.488 121.417 122.820 0.141 0.000 2.551 90 A HA 0.470 4.790 4.320 -0.000 0.000 0.252 90 A C 0.905 178.598 177.584 0.183 0.000 1.199 90 A CA 0.667 52.809 52.037 0.174 0.000 0.972 90 A CB 0.276 19.375 19.000 0.165 0.000 1.153 90 A HN 0.402 nan 8.150 nan 0.000 0.559 91 T N -3.878 110.731 114.554 0.092 0.000 2.942 91 T HA 0.477 4.826 4.350 -0.000 0.000 0.289 91 T C 0.622 175.345 174.700 0.038 0.000 1.044 91 T CA -0.017 62.137 62.100 0.090 0.000 1.023 91 T CB 1.491 70.399 68.868 0.066 0.000 1.123 91 T HN 0.743 nan 8.240 nan 0.000 0.512 92 C N 0.012 119.340 119.300 0.046 0.000 3.685 92 C HA 0.653 5.113 4.460 -0.000 0.000 0.513 92 C C -0.152 174.854 174.990 0.027 0.000 1.448 92 C CA -0.349 58.680 59.018 0.019 0.000 2.275 92 C CB -0.536 27.209 27.740 0.008 0.000 3.373 92 C HN 0.664 nan 8.230 nan 0.000 0.627 93 V N 2.406 122.352 119.914 0.054 0.000 2.623 93 V HA 0.564 4.684 4.120 -0.000 0.000 0.304 93 V C -0.962 175.192 176.094 0.100 0.000 1.054 93 V CA -0.159 62.176 62.300 0.059 0.000 0.882 93 V CB 1.767 33.617 31.823 0.044 0.000 1.002 93 V HN 0.397 nan 8.190 nan 0.000 0.424 94 L N 5.017 126.303 121.223 0.105 0.000 2.356 94 L HA 0.730 5.070 4.340 -0.000 0.000 0.277 94 L C -0.870 176.065 176.870 0.110 0.000 0.996 94 L CA -0.847 54.099 54.840 0.176 0.000 0.822 94 L CB 2.242 44.444 42.059 0.238 0.000 1.256 94 L HN 0.346 nan 8.230 nan 0.000 0.413 95 V N 1.858 121.812 119.914 0.068 0.000 2.409 95 V HA 0.448 4.567 4.120 -0.000 0.000 0.291 95 V C -0.123 175.728 176.094 -0.405 0.000 1.020 95 V CA -0.294 61.962 62.300 -0.075 0.000 0.848 95 V CB 1.790 33.613 31.823 0.000 0.000 0.990 95 V HN 0.802 nan 8.190 nan 0.000 0.430 96 S N 2.657 118.051 115.700 -0.510 0.000 2.503 96 S HA 0.345 4.815 4.470 -0.000 0.000 0.301 96 S C 0.785 175.004 174.600 -0.635 0.000 1.087 96 S CA -0.521 57.105 58.200 -0.957 0.000 1.042 96 S CB 1.854 64.617 63.200 -0.729 0.000 1.043 96 S HN 0.838 nan 8.310 nan 0.000 0.489 97 E N 1.881 121.515 120.200 -0.943 0.000 2.409 97 E HA -0.114 4.235 4.350 -0.000 0.000 0.198 97 E C 0.827 177.262 176.600 -0.275 0.000 1.024 97 E CA 0.918 56.909 56.400 -0.682 0.000 0.861 97 E CB 0.233 29.539 29.700 -0.655 0.000 0.788 97 E HN 0.714 nan 8.360 nan 0.000 0.521 98 E N 0.385 120.440 120.200 -0.241 0.000 2.415 98 E HA 0.015 4.365 4.350 -0.000 0.000 0.197 98 E C -0.731 175.824 176.600 -0.075 0.000 1.007 98 E CA 0.205 56.534 56.400 -0.118 0.000 0.890 98 E CB 0.407 30.070 29.700 -0.062 0.000 0.891 98 E HN 0.043 nan 8.360 nan 0.000 0.496 99 D N -0.551 119.817 120.400 -0.054 0.000 2.375 99 D HA 0.076 4.715 4.640 -0.000 0.000 0.247 99 D C 0.588 176.948 176.300 0.101 0.000 1.061 99 D CA -0.325 53.680 54.000 0.008 0.000 0.834 99 D CB 1.692 42.502 40.800 0.018 0.000 1.247 99 D HN 0.045 nan 8.370 nan 0.000 0.489 100 K N 1.233 121.673 120.400 0.066 0.000 2.103 100 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 100 K C -0.056 176.709 176.600 0.275 0.000 1.048 100 K CA 0.809 57.181 56.287 0.141 0.000 0.930 100 K CB -0.106 32.419 32.500 0.043 0.000 0.716 100 K HN 0.210 nan 8.250 nan 0.000 0.444 101 N N 0.171 118.952 118.700 0.135 0.000 2.432 101 N HA 0.419 5.159 4.740 -0.000 0.000 0.292 101 N C -1.359 174.175 175.510 0.041 0.000 1.193 101 N CA -0.579 52.517 53.050 0.076 0.000 0.878 101 N CB 1.667 40.181 38.487 0.044 0.000 1.252 101 N HN 0.325 nan 8.380 nan 0.000 0.520 102 A N 0.585 123.409 122.820 0.006 0.000 2.386 102 A HA 0.380 4.700 4.320 -0.000 0.000 0.248 102 A C -0.202 177.394 177.584 0.019 0.000 1.082 102 A CA -0.160 51.877 52.037 0.000 0.000 0.789 102 A CB -0.179 18.815 19.000 -0.011 0.000 1.025 102 A HN 0.633 nan 8.150 nan 0.000 0.490 103 I N 2.774 123.364 120.570 0.034 0.000 2.321 103 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 103 I C -0.565 175.571 176.117 0.031 0.000 0.998 103 I CA -0.375 60.948 61.300 0.038 0.000 1.227 103 I CB 1.044 39.080 38.000 0.061 0.000 1.368 103 I HN 0.378 nan 8.210 nan 0.000 0.466 104 I N 7.577 128.156 120.570 0.016 0.000 2.297 104 I HA 0.178 4.347 4.170 -0.000 0.000 0.291 104 I C 0.401 176.516 176.117 -0.003 0.000 1.033 104 I CA -0.510 60.795 61.300 0.008 0.000 1.253 104 I CB 0.966 38.967 38.000 0.002 0.000 1.396 104 I HN 0.166 nan 8.210 nan 0.000 0.476 105 V N 6.812 126.720 119.914 -0.009 0.000 2.673 105 V HA -0.083 4.037 4.120 -0.000 0.000 0.303 105 V C 0.703 176.771 176.094 -0.044 0.000 1.046 105 V CA -0.431 61.847 62.300 -0.036 0.000 1.126 105 V CB -0.127 31.665 31.823 -0.052 0.000 0.934 105 V HN 0.676 nan 8.190 nan 0.000 0.487 106 E N 6.313 126.477 120.200 -0.059 0.000 2.413 106 E HA 0.075 4.425 4.350 -0.000 0.000 0.263 106 E C -1.777 174.790 176.600 -0.055 0.000 1.015 106 E CA -1.198 55.172 56.400 -0.051 0.000 0.916 106 E CB -0.264 29.404 29.700 -0.055 0.000 0.947 106 E HN 0.390 nan 8.360 nan 0.000 0.440 107 P HA -0.304 nan 4.420 nan 0.000 0.218 107 P C 1.082 178.373 177.300 -0.014 0.000 1.152 107 P CA 1.630 64.719 63.100 -0.018 0.000 0.857 107 P CB 0.116 31.812 31.700 -0.006 0.000 0.787 108 E N 0.512 120.700 120.200 -0.019 0.000 2.150 108 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 108 E C 1.081 177.660 176.600 -0.035 0.000 0.985 108 E CA 1.330 57.740 56.400 0.016 0.000 0.814 108 E CB -0.631 29.092 29.700 0.037 0.000 0.752 108 E HN 0.305 nan 8.360 nan 0.000 0.466 109 K N 0.761 121.021 120.400 -0.234 0.000 2.372 109 K HA 0.173 4.493 4.320 -0.000 0.000 0.200 109 K C 0.572 176.999 176.600 -0.288 0.000 1.022 109 K CA -0.374 55.552 56.287 -0.601 0.000 1.125 109 K CB 0.549 32.608 32.500 -0.736 0.000 0.855 109 K HN -0.062 nan 8.250 nan 0.000 0.524 110 R N 1.174 121.609 120.500 -0.108 0.000 2.442 110 R HA 0.114 4.453 4.340 -0.000 0.000 0.291 110 R C -0.077 176.231 176.300 0.014 0.000 1.069 110 R CA 0.099 56.175 56.100 -0.040 0.000 1.022 110 R CB 0.510 30.797 30.300 -0.021 0.000 0.976 110 R HN 0.186 nan 8.270 nan 0.000 0.443 111 G N 1.805 110.621 108.800 0.026 0.000 3.042 111 G HA2 0.205 4.165 3.960 -0.000 0.000 0.278 111 G HA3 0.205 4.165 3.960 -0.000 0.000 0.278 111 G C -0.574 174.333 174.900 0.013 0.000 1.371 111 G CA -0.709 44.426 45.100 0.058 0.000 1.009 111 G HN 0.680 nan 8.290 nan 0.000 0.523 112 K N -1.120 119.249 120.400 -0.052 0.000 2.410 112 K HA 0.275 4.595 4.320 -0.000 0.000 0.200 112 K C -0.893 175.529 176.600 -0.297 0.000 1.023 112 K CA -0.194 55.982 56.287 -0.186 0.000 1.149 112 K CB 0.090 32.425 32.500 -0.275 0.000 0.859 112 K HN 0.311 nan 8.250 nan 0.000 0.514 113 Y N 0.744 121.064 120.300 0.034 0.000 2.387 113 Y HA 0.341 4.891 4.550 -0.000 0.000 0.330 113 Y C -0.037 175.903 175.900 0.066 0.000 1.133 113 Y CA -1.148 56.982 58.100 0.049 0.000 1.152 113 Y CB 1.840 40.319 38.460 0.032 0.000 1.215 113 Y HN -0.268 nan 8.280 nan 0.000 0.466 114 V N 4.041 124.125 119.914 0.284 0.000 2.398 114 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 114 V C -0.700 175.565 176.094 0.285 0.000 1.026 114 V CA -0.854 61.588 62.300 0.237 0.000 0.868 114 V CB 1.369 33.320 31.823 0.214 0.000 0.982 114 V HN 0.495 nan 8.190 nan 0.000 0.443 115 V N 3.576 123.641 119.914 0.250 0.000 2.531 115 V HA 0.412 4.532 4.120 -0.000 0.000 0.301 115 V C -0.348 175.956 176.094 0.349 0.000 1.034 115 V CA -0.467 61.999 62.300 0.277 0.000 0.865 115 V CB 1.818 33.766 31.823 0.207 0.000 0.995 115 V HN 0.967 nan 8.190 nan 0.000 0.424 116 C N 6.395 125.910 119.300 0.358 0.000 2.298 116 C HA 0.853 5.313 4.460 -0.000 0.000 0.323 116 C C -0.234 174.989 174.990 0.389 0.000 1.284 116 C CA -0.821 58.393 59.018 0.326 0.000 1.577 116 C CB -0.444 27.504 27.740 0.347 0.000 2.249 116 C HN 0.829 nan 8.230 nan 0.000 0.497 117 F N 0.538 120.583 119.950 0.159 0.000 2.626 117 F HA 0.696 5.223 4.527 -0.000 0.000 0.311 117 F C -0.871 174.908 175.800 -0.036 0.000 1.088 117 F CA -1.132 56.946 58.000 0.129 0.000 0.949 117 F CB 1.112 40.177 39.000 0.109 0.000 1.322 117 F HN 0.308 nan 8.300 nan 0.000 0.461 118 D N 3.226 123.732 120.400 0.177 0.000 2.464 118 D HA 0.414 5.054 4.640 -0.000 0.000 0.243 118 D C -2.043 174.386 176.300 0.216 0.000 1.104 118 D CA -2.459 51.560 54.000 0.032 0.000 0.883 118 D CB 1.748 42.632 40.800 0.140 0.000 1.050 118 D HN 0.199 nan 8.370 nan 0.000 0.524 119 P HA -0.151 nan 4.420 nan 0.000 0.217 119 P C 0.015 177.441 177.300 0.210 0.000 1.162 119 P CA 0.912 64.186 63.100 0.290 0.000 0.901 119 P CB 0.303 32.134 31.700 0.219 0.000 0.793 120 L N -1.383 119.931 121.223 0.152 0.000 2.617 120 L HA 0.356 4.696 4.340 -0.000 0.000 0.259 120 L C -1.233 175.705 176.870 0.114 0.000 0.995 120 L CA -0.739 54.195 54.840 0.157 0.000 0.899 120 L CB 1.073 43.205 42.059 0.121 0.000 1.181 120 L HN -0.294 nan 8.230 nan 0.000 0.437 121 D N 3.201 123.666 120.400 0.109 0.000 2.350 121 D HA 0.596 5.236 4.640 -0.000 0.000 0.249 121 D C 0.954 177.286 176.300 0.053 0.000 1.119 121 D CA 1.381 55.422 54.000 0.068 0.000 0.886 121 D CB 1.119 41.943 40.800 0.040 0.000 1.195 121 D HN 0.867 nan 8.370 nan 0.000 0.437 122 G N 2.293 111.121 108.800 0.046 0.000 2.237 122 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.153 122 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.153 122 G C 1.016 175.947 174.900 0.051 0.000 1.039 122 G CA 0.456 45.579 45.100 0.039 0.000 0.719 122 G HN 0.654 nan 8.290 nan 0.000 0.491 123 S N -0.072 115.662 115.700 0.056 0.000 2.392 123 S HA -0.215 4.255 4.470 -0.000 0.000 0.232 123 S C 2.593 177.225 174.600 0.054 0.000 1.041 123 S CA 2.339 60.571 58.200 0.054 0.000 1.026 123 S CB -0.571 62.659 63.200 0.050 0.000 0.845 123 S HN 1.899 nan 8.310 nan 0.000 0.465 124 S N 1.625 117.363 115.700 0.063 0.000 2.522 124 S HA 0.118 4.587 4.470 -0.000 0.000 0.227 124 S C 1.252 175.885 174.600 0.055 0.000 0.986 124 S CA 0.351 58.590 58.200 0.065 0.000 0.929 124 S CB -0.410 62.843 63.200 0.088 0.000 0.769 124 S HN 0.515 nan 8.310 nan 0.000 0.529 125 N N 0.682 119.410 118.700 0.047 0.000 2.203 125 N HA 0.384 5.124 4.740 -0.000 0.000 0.207 125 N C 1.013 176.547 175.510 0.039 0.000 1.130 125 N CA 0.024 53.098 53.050 0.039 0.000 0.861 125 N CB 0.116 38.620 38.487 0.028 0.000 1.005 125 N HN 0.451 nan 8.380 nan 0.000 0.507 126 I N 0.698 121.293 120.570 0.042 0.000 2.202 126 I HA -0.202 3.967 4.170 -0.000 0.000 0.242 126 I C 1.347 177.484 176.117 0.035 0.000 1.091 126 I CA 1.168 62.492 61.300 0.040 0.000 1.368 126 I CB 0.043 38.066 38.000 0.039 0.000 1.058 126 I HN -0.065 nan 8.210 nan 0.000 0.410 127 D N 0.412 120.833 120.400 0.035 0.000 2.224 127 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 127 D C 1.953 178.271 176.300 0.030 0.000 0.965 127 D CA 1.192 55.212 54.000 0.033 0.000 0.852 127 D CB -0.183 40.637 40.800 0.034 0.000 0.947 127 D HN 0.496 nan 8.370 nan 0.000 0.494 128 C N -0.165 119.154 119.300 0.031 0.000 2.673 128 C HA 0.404 4.864 4.460 -0.000 0.000 0.274 128 C C 1.511 176.516 174.990 0.026 0.000 1.276 128 C CA -0.540 58.495 59.018 0.028 0.000 1.701 128 C CB -1.468 26.290 27.740 0.030 0.000 1.836 128 C HN 0.353 nan 8.230 nan 0.000 0.596 129 L N -0.802 120.437 121.223 0.027 0.000 4.232 129 L HA -0.167 4.173 4.340 -0.000 0.000 0.415 129 L C 0.425 177.312 176.870 0.028 0.000 1.168 129 L CA -0.014 54.842 54.840 0.026 0.000 0.966 129 L CB -2.344 39.727 42.059 0.020 0.000 2.052 129 L HN 0.418 nan 8.230 nan 0.000 0.887 130 V N -0.341 119.590 119.914 0.028 0.000 3.133 130 V HA 0.197 4.317 4.120 -0.000 0.000 0.305 130 V C 1.326 177.438 176.094 0.029 0.000 1.084 130 V CA 0.002 62.315 62.300 0.023 0.000 1.089 130 V CB 1.622 33.454 31.823 0.015 0.000 1.073 130 V HN 0.321 nan 8.190 nan 0.000 0.477 131 S N 3.607 119.319 115.700 0.020 0.000 2.561 131 S HA 0.257 4.727 4.470 -0.000 0.000 0.294 131 S C -0.079 174.540 174.600 0.031 0.000 1.294 131 S CA 0.176 58.392 58.200 0.027 0.000 1.055 131 S CB -0.336 62.857 63.200 -0.013 0.000 0.819 131 S HN 0.626 nan 8.310 nan 0.000 0.503 132 I N -1.697 118.925 120.570 0.087 0.000 3.467 132 I HA 1.033 5.203 4.170 -0.000 0.000 0.314 132 I C 0.156 176.364 176.117 0.152 0.000 1.177 132 I CA -1.212 60.153 61.300 0.107 0.000 0.943 132 I CB 1.821 39.905 38.000 0.140 0.000 1.338 132 I HN 0.712 nan 8.210 nan 0.000 0.482 133 G N 0.193 109.091 108.800 0.163 0.000 2.428 133 G HA2 0.556 4.516 3.960 -0.000 0.000 0.305 133 G HA3 0.556 4.516 3.960 -0.000 0.000 0.305 133 G C -1.742 173.259 174.900 0.167 0.000 1.260 133 G CA -0.414 44.699 45.100 0.022 0.000 0.853 133 G HN 0.713 nan 8.290 nan 0.000 0.480 134 T N 0.605 115.216 114.554 0.094 0.000 2.881 134 T HA 0.648 4.998 4.350 -0.000 0.000 0.290 134 T C -0.526 174.306 174.700 0.221 0.000 1.000 134 T CA -0.155 62.075 62.100 0.217 0.000 0.978 134 T CB 1.310 70.354 68.868 0.294 0.000 0.997 134 T HN 0.498 nan 8.240 nan 0.000 0.443 135 I N 3.951 124.662 120.570 0.235 0.000 2.530 135 I HA 0.733 4.903 4.170 -0.000 0.000 0.297 135 I C -0.861 175.427 176.117 0.286 0.000 1.011 135 I CA -1.168 60.242 61.300 0.184 0.000 1.107 135 I CB 1.578 39.645 38.000 0.112 0.000 1.285 135 I HN 0.656 nan 8.210 nan 0.000 0.436 136 F N 2.422 122.454 119.950 0.138 0.000 2.613 136 F HA 0.943 5.470 4.527 -0.000 0.000 0.310 136 F C -0.487 175.334 175.800 0.035 0.000 1.085 136 F CA -1.020 57.052 58.000 0.120 0.000 0.945 136 F CB 1.710 40.750 39.000 0.067 0.000 1.298 136 F HN 0.425 nan 8.300 nan 0.000 0.455 137 G N 3.049 111.993 108.800 0.240 0.000 2.732 137 G HA2 0.631 4.591 3.960 -0.000 0.000 0.295 137 G HA3 0.631 4.591 3.960 -0.000 0.000 0.295 137 G C -1.885 173.001 174.900 -0.024 0.000 1.456 137 G CA -0.793 44.297 45.100 -0.016 0.000 1.050 137 G HN 0.599 nan 8.290 nan 0.000 0.525 138 I N 1.575 122.035 120.570 -0.182 0.000 2.412 138 I HA 0.540 4.710 4.170 -0.000 0.000 0.296 138 I C -0.826 175.118 176.117 -0.288 0.000 0.987 138 I CA -1.305 59.924 61.300 -0.118 0.000 1.180 138 I CB 1.222 39.170 38.000 -0.085 0.000 1.340 138 I HN 0.401 nan 8.210 nan 0.000 0.455 139 Y N 3.846 124.235 120.300 0.147 0.000 2.576 139 Y HA 0.533 5.083 4.550 -0.000 0.000 0.346 139 Y C 0.320 176.340 175.900 0.200 0.000 1.018 139 Y CA -0.940 57.239 58.100 0.132 0.000 1.050 139 Y CB 1.748 40.252 38.460 0.074 0.000 1.280 139 Y HN 0.343 nan 8.280 nan 0.000 0.474 140 R N 1.230 121.898 120.500 0.279 0.000 2.368 140 R HA 0.293 4.633 4.340 -0.000 0.000 0.302 140 R C -0.515 175.793 176.300 0.014 0.000 1.002 140 R CA -1.051 55.067 56.100 0.030 0.000 0.929 140 R CB 1.346 31.633 30.300 -0.021 0.000 1.073 140 R HN 0.539 nan 8.270 nan 0.000 0.464 141 K N 2.074 122.431 120.400 -0.071 0.000 2.447 141 K HA -0.072 4.248 4.320 -0.000 0.000 0.281 141 K C -0.223 176.352 176.600 -0.043 0.000 1.031 141 K CA 0.245 56.507 56.287 -0.042 0.000 1.019 141 K CB 0.327 32.792 32.500 -0.058 0.000 0.918 141 K HN 0.396 nan 8.250 nan 0.000 0.476 142 N N 2.618 121.301 118.700 -0.027 0.000 2.914 142 N HA 0.105 4.845 4.740 -0.000 0.000 0.304 142 N C -2.199 173.295 175.510 -0.026 0.000 1.727 142 N CA -0.331 52.705 53.050 -0.023 0.000 0.986 142 N CB 0.573 39.052 38.487 -0.013 0.000 1.297 142 N HN 0.552 nan 8.380 nan 0.000 0.490 143 S N -1.347 114.336 115.700 -0.028 0.000 2.581 143 S HA 0.059 4.529 4.470 -0.000 0.000 0.306 143 S C 0.669 175.255 174.600 -0.024 0.000 1.080 143 S CA -0.491 57.694 58.200 -0.024 0.000 0.925 143 S CB -0.226 62.959 63.200 -0.026 0.000 1.128 143 S HN 0.197 nan 8.310 nan 0.000 0.451 144 T N -0.542 114.000 114.554 -0.020 0.000 3.007 144 T HA 0.021 4.370 4.350 -0.000 0.000 0.270 144 T C 0.383 175.073 174.700 -0.016 0.000 1.107 144 T CA 1.052 63.141 62.100 -0.018 0.000 1.118 144 T CB -0.804 68.056 68.868 -0.015 0.000 0.889 144 T HN 0.702 nan 8.240 nan 0.000 0.506 145 D N 1.740 122.130 120.400 -0.016 0.000 2.352 145 D HA 0.245 4.885 4.640 -0.000 0.000 0.238 145 D C 0.335 176.626 176.300 -0.014 0.000 1.286 145 D CA -0.193 53.798 54.000 -0.014 0.000 0.923 145 D CB 0.245 41.036 40.800 -0.015 0.000 1.146 145 D HN 0.246 nan 8.370 nan 0.000 0.471 146 E N 0.836 121.029 120.200 -0.012 0.000 2.360 146 E HA 0.151 4.501 4.350 -0.000 0.000 0.269 146 E C -2.159 174.434 176.600 -0.012 0.000 1.022 146 E CA -1.421 54.972 56.400 -0.011 0.000 0.887 146 E CB 0.365 30.060 29.700 -0.009 0.000 0.990 146 E HN 0.145 nan 8.360 nan 0.000 0.426 147 P HA -0.034 nan 4.420 nan 0.000 0.262 147 P C -1.044 176.251 177.300 -0.009 0.000 1.182 147 P CA 0.170 63.264 63.100 -0.010 0.000 0.761 147 P CB 0.693 32.389 31.700 -0.006 0.000 0.795 148 S N 0.912 116.605 115.700 -0.011 0.000 2.688 148 S HA 0.256 4.726 4.470 -0.000 0.000 0.275 148 S C 0.934 175.524 174.600 -0.017 0.000 1.175 148 S CA -0.865 57.328 58.200 -0.012 0.000 0.818 148 S CB 1.176 64.367 63.200 -0.015 0.000 1.157 148 S HN 0.377 nan 8.310 nan 0.000 0.482 149 E N 0.789 120.977 120.200 -0.020 0.000 2.171 149 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 149 E C 1.439 178.011 176.600 -0.046 0.000 0.997 149 E CA 1.200 57.581 56.400 -0.032 0.000 0.810 149 E CB -0.347 29.330 29.700 -0.038 0.000 0.738 149 E HN 0.521 nan 8.360 nan 0.000 0.467 150 K N 0.831 121.205 120.400 -0.043 0.000 2.113 150 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 150 K C 1.598 178.157 176.600 -0.069 0.000 1.047 150 K CA 1.395 57.651 56.287 -0.053 0.000 0.928 150 K CB -0.057 32.418 32.500 -0.042 0.000 0.716 150 K HN 0.132 nan 8.250 nan 0.000 0.446 151 D N 0.219 120.585 120.400 -0.056 0.000 2.350 151 D HA -0.103 4.537 4.640 -0.000 0.000 0.216 151 D C 1.276 177.519 176.300 -0.095 0.000 0.968 151 D CA 0.790 54.752 54.000 -0.062 0.000 0.894 151 D CB 0.166 40.948 40.800 -0.030 0.000 0.909 151 D HN 0.244 nan 8.370 nan 0.000 0.520 152 A N 0.011 122.776 122.820 -0.092 0.000 2.308 152 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 152 A C 1.210 178.677 177.584 -0.194 0.000 1.216 152 A CA -0.191 51.777 52.037 -0.114 0.000 0.864 152 A CB 0.054 19.034 19.000 -0.033 0.000 0.902 152 A HN 0.112 nan 8.150 nan 0.000 0.499 153 L N 1.311 122.426 121.223 -0.180 0.000 2.783 153 L HA 0.246 4.586 4.340 -0.000 0.000 0.235 153 L C -0.294 176.450 176.870 -0.210 0.000 1.260 153 L CA -0.085 54.653 54.840 -0.171 0.000 1.184 153 L CB -0.091 41.901 42.059 -0.111 0.000 1.472 153 L HN 0.401 nan 8.230 nan 0.000 0.426 154 Q N 1.599 121.185 119.800 -0.356 0.000 2.351 154 Q HA 0.504 4.844 4.340 -0.000 0.000 0.273 154 Q C -2.387 173.470 176.000 -0.239 0.000 1.077 154 Q CA -2.083 53.520 55.803 -0.332 0.000 0.843 154 Q CB 2.150 30.593 28.738 -0.492 0.000 1.367 154 Q HN 0.069 nan 8.270 nan 0.000 0.449 155 P HA -0.036 nan 4.420 nan 0.000 0.271 155 P C 0.376 177.761 177.300 0.143 0.000 1.216 155 P CA 0.150 63.259 63.100 0.015 0.000 0.776 155 P CB 0.795 32.510 31.700 0.025 0.000 0.881 156 G N 3.755 112.662 108.800 0.178 0.000 2.517 156 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.222 156 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.222 156 G C 1.467 176.533 174.900 0.276 0.000 1.109 156 G CA 0.689 45.950 45.100 0.269 0.000 0.746 156 G HN 0.713 nan 8.290 nan 0.000 0.576 157 R N 0.119 120.747 120.500 0.212 0.000 2.241 157 R HA 0.055 4.395 4.340 -0.000 0.000 0.224 157 R C 1.610 178.045 176.300 0.224 0.000 1.101 157 R CA 1.489 57.709 56.100 0.200 0.000 0.995 157 R CB -0.636 29.738 30.300 0.123 0.000 0.870 157 R HN 0.409 nan 8.270 nan 0.000 0.463 158 N N 0.563 119.428 118.700 0.275 0.000 2.398 158 N HA 0.090 4.830 4.740 -0.000 0.000 0.188 158 N C -0.265 175.413 175.510 0.279 0.000 1.122 158 N CA -0.322 52.901 53.050 0.290 0.000 0.866 158 N CB 0.132 38.789 38.487 0.283 0.000 0.970 158 N HN 0.113 nan 8.380 nan 0.000 0.462 159 L N 1.541 122.808 121.223 0.073 0.000 2.525 159 L HA -0.041 4.298 4.340 -0.000 0.000 0.278 159 L C 1.724 178.441 176.870 -0.254 0.000 1.218 159 L CA -0.296 54.277 54.840 -0.445 0.000 0.878 159 L CB 0.827 42.405 42.059 -0.801 0.000 1.127 159 L HN 0.038 nan 8.230 nan 0.000 0.492 160 V N 0.147 119.921 119.914 -0.233 0.000 2.992 160 V HA 0.492 4.612 4.120 -0.000 0.000 0.250 160 V C 0.645 176.652 176.094 -0.145 0.000 1.090 160 V CA 0.742 62.999 62.300 -0.070 0.000 1.101 160 V CB -0.027 31.824 31.823 0.047 0.000 0.743 160 V HN 0.770 nan 8.190 nan 0.000 0.468 161 A N -0.643 121.993 122.820 -0.307 0.000 2.555 161 A HA 0.930 5.250 4.320 -0.000 0.000 0.297 161 A C -0.723 176.681 177.584 -0.300 0.000 1.060 161 A CA 0.085 51.977 52.037 -0.240 0.000 0.710 161 A CB 1.172 20.143 19.000 -0.048 0.000 1.282 161 A HN 1.640 nan 8.150 nan 0.000 0.399 162 A N 0.339 122.967 122.820 -0.320 0.000 2.566 162 A HA 1.077 5.397 4.320 -0.000 0.000 0.292 162 A C 0.091 177.339 177.584 -0.559 0.000 1.112 162 A CA -0.030 51.758 52.037 -0.415 0.000 0.707 162 A CB 1.401 20.142 19.000 -0.431 0.000 1.302 162 A HN 2.800 nan 8.150 nan 0.000 0.409 163 G N -1.345 106.780 108.800 -1.126 0.000 2.323 163 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 163 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 163 G C -1.442 172.845 174.900 -1.021 0.000 1.278 163 G CA 0.378 44.870 45.100 -1.014 0.000 0.860 163 G HN 2.283 nan 8.290 nan 0.000 0.504 164 Y N -2.815 117.205 120.300 -0.466 0.000 2.713 164 Y HA 0.862 5.412 4.550 -0.000 0.000 0.335 164 Y C -0.431 175.419 175.900 -0.083 0.000 1.222 164 Y CA -1.376 56.607 58.100 -0.196 0.000 1.061 164 Y CB 1.112 39.461 38.460 -0.185 0.000 1.314 164 Y HN 1.612 nan 8.280 nan 0.000 0.453 165 A N 1.895 124.778 122.820 0.105 0.000 2.330 165 A HA 0.706 5.026 4.320 -0.000 0.000 0.313 165 A C -2.084 175.282 177.584 -0.362 0.000 1.124 165 A CA -0.674 51.290 52.037 -0.123 0.000 0.774 165 A CB 1.281 20.205 19.000 -0.127 0.000 1.198 165 A HN 0.916 nan 8.150 nan 0.000 0.465 166 L N 2.714 123.754 121.223 -0.304 0.000 2.296 166 L HA 0.657 4.997 4.340 -0.000 0.000 0.286 166 L C -1.561 175.089 176.870 -0.367 0.000 1.023 166 L CA -0.293 54.328 54.840 -0.365 0.000 0.812 166 L CB 0.629 42.529 42.059 -0.265 0.000 1.223 166 L HN 0.564 nan 8.230 nan 0.000 0.421 167 Y N 5.400 125.712 120.300 0.020 0.000 2.958 167 Y HA 0.638 5.188 4.550 -0.000 0.000 0.336 167 Y C 0.863 176.762 175.900 -0.001 0.000 1.160 167 Y CA -0.380 57.732 58.100 0.020 0.000 1.292 167 Y CB 0.375 38.852 38.460 0.029 0.000 1.306 167 Y HN 0.716 nan 8.280 nan 0.000 0.547 168 G N 0.319 109.165 108.800 0.076 0.000 3.134 168 G HA2 0.156 4.116 3.960 -0.000 0.000 0.158 168 G HA3 0.156 4.116 3.960 -0.000 0.000 0.158 168 G C 1.072 176.001 174.900 0.048 0.000 1.334 168 G CA 0.000 45.125 45.100 0.041 0.000 1.001 168 G HN 0.362 nan 8.290 nan 0.000 0.600 169 S N -0.584 115.134 115.700 0.031 0.000 2.419 169 S HA 0.313 4.783 4.470 -0.000 0.000 0.235 169 S C 0.949 175.571 174.600 0.037 0.000 1.019 169 S CA 1.241 59.461 58.200 0.033 0.000 0.982 169 S CB -0.320 62.898 63.200 0.030 0.000 0.789 169 S HN 1.393 nan 8.310 nan 0.000 0.490 170 A N 0.025 122.868 122.820 0.040 0.000 2.566 170 A HA 0.691 5.011 4.320 -0.000 0.000 0.292 170 A C -0.638 176.983 177.584 0.063 0.000 1.112 170 A CA -0.744 51.321 52.037 0.047 0.000 0.707 170 A CB 1.100 20.123 19.000 0.039 0.000 1.302 170 A HN 0.121 nan 8.150 nan 0.000 0.409 171 T N 1.794 116.403 114.554 0.093 0.000 2.749 171 T HA 0.567 4.917 4.350 -0.000 0.000 0.287 171 T C -0.351 174.443 174.700 0.158 0.000 0.970 171 T CA 0.112 62.298 62.100 0.144 0.000 0.980 171 T CB 0.372 69.392 68.868 0.252 0.000 0.924 171 T HN 0.607 nan 8.240 nan 0.000 0.456 172 M N 4.909 124.557 119.600 0.080 0.000 2.326 172 M HA 0.594 5.074 4.480 -0.000 0.000 0.306 172 M C -1.799 174.507 176.300 0.009 0.000 1.054 172 M CA -0.966 54.386 55.300 0.087 0.000 0.922 172 M CB 1.586 34.167 32.600 -0.031 0.000 1.632 172 M HN 0.540 nan 8.290 nan 0.000 0.436 173 L N 5.956 127.172 121.223 -0.011 0.000 2.282 173 L HA 0.686 5.026 4.340 -0.000 0.000 0.288 173 L C -1.563 175.199 176.870 -0.180 0.000 1.033 173 L CA -0.685 54.016 54.840 -0.232 0.000 0.807 173 L CB 1.514 43.183 42.059 -0.651 0.000 1.209 173 L HN 0.585 nan 8.230 nan 0.000 0.423 174 V N 6.069 125.740 119.914 -0.404 0.000 2.417 174 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 174 V C -0.428 175.458 176.094 -0.347 0.000 1.024 174 V CA -0.555 61.499 62.300 -0.409 0.000 0.861 174 V CB 1.645 33.007 31.823 -0.770 0.000 0.985 174 V HN 0.574 nan 8.190 nan 0.000 0.436 175 L N 5.027 126.194 121.223 -0.094 0.000 2.362 175 L HA 0.956 5.296 4.340 -0.000 0.000 0.275 175 L C -0.154 176.746 176.870 0.049 0.000 0.998 175 L CA -0.282 54.553 54.840 -0.008 0.000 0.820 175 L CB 1.677 43.770 42.059 0.057 0.000 1.270 175 L HN 0.724 nan 8.230 nan 0.000 0.415 176 A N 6.336 129.200 122.820 0.073 0.000 2.343 176 A HA 0.919 5.239 4.320 -0.000 0.000 0.316 176 A C -0.813 176.951 177.584 0.300 0.000 1.104 176 A CA -0.578 51.568 52.037 0.183 0.000 0.768 176 A CB 1.111 20.246 19.000 0.224 0.000 1.213 176 A HN 0.790 nan 8.150 nan 0.000 0.456 177 M N 1.486 121.264 119.600 0.296 0.000 2.846 177 M HA 0.299 4.779 4.480 -0.000 0.000 0.282 177 M C 1.103 177.559 176.300 0.260 0.000 1.266 177 M CA -0.721 54.751 55.300 0.286 0.000 0.766 177 M CB 1.538 34.250 32.600 0.186 0.000 1.739 177 M HN 0.423 nan 8.290 nan 0.000 0.442 178 V N 1.946 121.990 119.914 0.216 0.000 2.370 178 V HA -0.267 3.853 4.120 -0.000 0.000 0.252 178 V C 1.544 177.684 176.094 0.076 0.000 1.068 178 V CA 2.795 65.178 62.300 0.138 0.000 1.061 178 V CB -0.612 31.277 31.823 0.110 0.000 0.656 178 V HN 0.936 nan 8.190 nan 0.000 0.455 179 N N 0.037 118.790 118.700 0.087 0.000 2.313 179 N HA 0.354 5.094 4.740 -0.000 0.000 0.207 179 N C 0.452 176.007 175.510 0.075 0.000 1.141 179 N CA 0.902 53.994 53.050 0.070 0.000 0.830 179 N CB 0.316 38.844 38.487 0.069 0.000 1.008 179 N HN 0.738 nan 8.380 nan 0.000 0.481 180 G N -1.224 107.619 108.800 0.071 0.000 2.371 180 G HA2 0.053 4.013 3.960 -0.000 0.000 0.663 180 G HA3 0.053 4.013 3.960 -0.000 0.000 0.663 180 G C -1.780 173.165 174.900 0.075 0.000 1.311 180 G CA -0.552 44.579 45.100 0.052 0.000 0.985 180 G HN 0.108 nan 8.290 nan 0.000 0.566 181 V N 0.611 120.543 119.914 0.031 0.000 2.547 181 V HA 0.741 4.861 4.120 -0.000 0.000 0.299 181 V C 0.130 176.204 176.094 -0.034 0.000 1.040 181 V CA -0.775 61.534 62.300 0.014 0.000 0.913 181 V CB 1.794 33.609 31.823 -0.012 0.000 0.992 181 V HN 0.792 nan 8.190 nan 0.000 0.449 182 N N 1.440 120.102 118.700 -0.064 0.000 2.287 182 N HA 0.574 5.314 4.740 -0.000 0.000 0.289 182 N C -1.401 173.956 175.510 -0.254 0.000 1.066 182 N CA -0.452 52.453 53.050 -0.243 0.000 0.841 182 N CB 1.769 39.990 38.487 -0.444 0.000 1.599 182 N HN 0.650 nan 8.380 nan 0.000 0.476 183 C N 1.809 120.871 119.300 -0.396 0.000 2.319 183 C HA 0.610 5.070 4.460 -0.000 0.000 0.335 183 C C -0.887 173.835 174.990 -0.446 0.000 1.274 183 C CA -0.740 58.137 59.018 -0.236 0.000 1.806 183 C CB -1.147 26.537 27.740 -0.093 0.000 2.329 183 C HN 0.570 nan 8.230 nan 0.000 0.524 184 F N 2.622 122.508 119.950 -0.107 0.000 2.518 184 F HA 0.563 5.090 4.527 -0.000 0.000 0.323 184 F C 0.100 175.975 175.800 0.125 0.000 1.129 184 F CA -0.978 57.012 58.000 -0.017 0.000 0.920 184 F CB 1.272 40.237 39.000 -0.058 0.000 1.160 184 F HN 0.389 nan 8.300 nan 0.000 0.440 185 M N 4.269 124.040 119.600 0.285 0.000 2.144 185 M HA 0.477 4.957 4.480 -0.000 0.000 0.356 185 M C -1.220 175.224 176.300 0.241 0.000 1.217 185 M CA -0.816 54.620 55.300 0.227 0.000 1.087 185 M CB 0.912 33.577 32.600 0.108 0.000 1.609 185 M HN 0.550 nan 8.290 nan 0.000 0.467 186 L N 5.179 126.496 121.223 0.157 0.000 2.360 186 L HA 0.336 4.676 4.340 -0.000 0.000 0.276 186 L C -0.704 176.088 176.870 -0.130 0.000 1.121 186 L CA 0.510 55.213 54.840 -0.227 0.000 0.845 186 L CB 0.392 42.193 42.059 -0.431 0.000 1.143 186 L HN 0.669 nan 8.230 nan 0.000 0.452 187 D N 7.312 127.621 120.400 -0.151 0.000 2.443 187 D HA 0.260 4.900 4.640 -0.000 0.000 0.221 187 D C -1.813 174.418 176.300 -0.115 0.000 1.097 187 D CA -2.001 51.948 54.000 -0.084 0.000 0.865 187 D CB 1.634 42.405 40.800 -0.048 0.000 1.034 187 D HN 0.422 nan 8.370 nan 0.000 0.511 188 P HA -0.144 nan 4.420 nan 0.000 0.219 188 P C 1.094 178.355 177.300 -0.065 0.000 1.146 188 P CA 0.681 63.729 63.100 -0.086 0.000 0.808 188 P CB 0.298 31.965 31.700 -0.055 0.000 0.779 189 A N 0.468 123.259 122.820 -0.049 0.000 2.019 189 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 189 A C 2.100 179.661 177.584 -0.038 0.000 1.164 189 A CA 1.621 53.636 52.037 -0.036 0.000 0.644 189 A CB -1.179 17.807 19.000 -0.024 0.000 0.805 189 A HN 0.435 nan 8.150 nan 0.000 0.449 190 I N -6.207 114.335 120.570 -0.048 0.000 4.240 190 I HA 0.500 4.670 4.170 -0.000 0.000 0.331 190 I C 0.961 177.042 176.117 -0.061 0.000 1.381 190 I CA 0.285 61.559 61.300 -0.043 0.000 1.136 190 I CB 0.088 38.071 38.000 -0.028 0.000 1.137 190 I HN 0.289 nan 8.210 nan 0.000 0.411 191 G N 2.255 110.997 108.800 -0.096 0.000 2.314 191 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.292 191 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.292 191 G C -0.388 174.421 174.900 -0.151 0.000 1.059 191 G CA 0.685 45.704 45.100 -0.136 0.000 0.982 191 G HN 0.658 nan 8.290 nan 0.000 0.505 192 E N -0.996 119.099 120.200 -0.174 0.000 2.275 192 E HA 0.687 5.037 4.350 -0.000 0.000 0.270 192 E C -0.582 175.937 176.600 -0.135 0.000 0.882 192 E CA -0.948 55.388 56.400 -0.106 0.000 0.758 192 E CB 0.739 30.428 29.700 -0.018 0.000 1.195 192 E HN 0.085 nan 8.360 nan 0.000 0.419 193 F N 4.363 124.336 119.950 0.037 0.000 2.424 193 F HA 0.337 4.864 4.527 -0.000 0.000 0.356 193 F C 0.030 175.926 175.800 0.160 0.000 1.110 193 F CA -0.532 57.516 58.000 0.079 0.000 1.161 193 F CB 0.578 39.586 39.000 0.014 0.000 1.115 193 F HN 0.303 nan 8.300 nan 0.000 0.507 194 I N 5.207 125.973 120.570 0.328 0.000 2.359 194 I HA 0.166 4.336 4.170 -0.000 0.000 0.294 194 I C -0.242 175.977 176.117 0.170 0.000 0.987 194 I CA -1.078 60.358 61.300 0.227 0.000 1.225 194 I CB 1.250 39.315 38.000 0.108 0.000 1.366 194 I HN 0.319 nan 8.210 nan 0.000 0.466 195 L N 8.471 129.733 121.223 0.064 0.000 2.500 195 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 195 L C 0.768 177.495 176.870 -0.237 0.000 1.149 195 L CA 0.564 55.179 54.840 -0.374 0.000 0.897 195 L CB 0.574 42.424 42.059 -0.348 0.000 1.178 195 L HN 0.525 nan 8.230 nan 0.000 0.473 196 V N 0.222 119.973 119.914 -0.271 0.000 3.432 196 V HA 0.534 4.653 4.120 -0.000 0.000 0.298 196 V C 0.018 176.023 176.094 -0.148 0.000 1.464 196 V CA -0.095 62.119 62.300 -0.143 0.000 1.046 196 V CB 0.246 32.030 31.823 -0.065 0.000 0.887 196 V HN 0.783 nan 8.190 nan 0.000 0.441 197 D N 1.053 121.314 120.400 -0.233 0.000 2.688 197 D HA 0.346 4.986 4.640 -0.000 0.000 0.210 197 D C -1.175 174.986 176.300 -0.232 0.000 1.333 197 D CA -0.271 53.624 54.000 -0.175 0.000 0.920 197 D CB 2.892 43.617 40.800 -0.124 0.000 1.554 197 D HN 0.281 nan 8.370 nan 0.000 0.579 198 R N 1.741 122.144 120.500 -0.161 0.000 2.540 198 R HA 0.218 4.558 4.340 -0.000 0.000 0.287 198 R C -0.437 175.818 176.300 -0.075 0.000 0.980 198 R CA -0.316 55.702 56.100 -0.138 0.000 0.966 198 R CB 0.851 31.101 30.300 -0.084 0.000 1.106 198 R HN 0.320 nan 8.270 nan 0.000 0.480 199 D N 1.690 122.060 120.400 -0.049 0.000 2.740 199 D HA -0.152 4.488 4.640 -0.000 0.000 0.231 199 D C -0.849 175.434 176.300 -0.029 0.000 1.194 199 D CA 0.513 54.503 54.000 -0.018 0.000 0.673 199 D CB -0.416 40.386 40.800 0.003 0.000 0.995 199 D HN 0.142 nan 8.370 nan 0.000 0.411 200 V N 2.181 122.069 119.914 -0.044 0.000 2.673 200 V HA 0.071 4.191 4.120 -0.000 0.000 0.303 200 V C 0.906 176.984 176.094 -0.027 0.000 1.046 200 V CA 0.457 62.733 62.300 -0.040 0.000 1.126 200 V CB 1.270 33.063 31.823 -0.050 0.000 0.934 200 V HN 0.133 nan 8.190 nan 0.000 0.487 201 K N 4.722 125.109 120.400 -0.021 0.000 2.471 201 K HA 0.513 4.833 4.320 -0.000 0.000 0.252 201 K C -0.502 176.093 176.600 -0.009 0.000 0.938 201 K CA -0.670 55.608 56.287 -0.015 0.000 0.796 201 K CB 2.655 35.148 32.500 -0.012 0.000 1.161 201 K HN 0.614 nan 8.250 nan 0.000 0.425 202 I N 2.005 122.572 120.570 -0.005 0.000 2.779 202 I HA 0.028 4.198 4.170 -0.000 0.000 0.285 202 I C 0.257 176.381 176.117 0.012 0.000 1.134 202 I CA -0.147 61.156 61.300 0.005 0.000 1.398 202 I CB 0.649 38.655 38.000 0.010 0.000 1.404 202 I HN 0.348 nan 8.210 nan 0.000 0.587 203 K N 6.146 126.557 120.400 0.019 0.000 2.382 203 K HA 0.069 4.389 4.320 -0.000 0.000 0.275 203 K C 0.682 177.299 176.600 0.029 0.000 1.009 203 K CA -0.283 56.016 56.287 0.019 0.000 0.970 203 K CB 0.646 33.156 32.500 0.017 0.000 0.934 203 K HN 0.511 nan 8.250 nan 0.000 0.479 204 K N 1.462 121.878 120.400 0.026 0.000 2.209 204 K HA -0.157 4.162 4.320 -0.000 0.000 0.204 204 K C 0.495 177.127 176.600 0.053 0.000 1.048 204 K CA 1.279 57.587 56.287 0.034 0.000 0.940 204 K CB 0.058 32.574 32.500 0.027 0.000 0.729 204 K HN 0.358 nan 8.250 nan 0.000 0.451 205 K N -0.111 120.321 120.400 0.055 0.000 2.553 205 K HA 0.269 4.589 4.320 -0.000 0.000 0.250 205 K C -0.872 175.760 176.600 0.054 0.000 0.953 205 K CA -0.556 55.781 56.287 0.083 0.000 0.800 205 K CB 1.957 34.511 32.500 0.089 0.000 1.243 205 K HN 0.074 nan 8.250 nan 0.000 0.435 206 G N 0.106 108.950 108.800 0.072 0.000 2.828 206 G HA2 0.413 4.373 3.960 -0.000 0.000 0.244 206 G HA3 0.413 4.373 3.960 -0.000 0.000 0.244 206 G C -0.364 174.352 174.900 -0.308 0.000 1.365 206 G CA -0.533 44.548 45.100 -0.030 0.000 1.041 206 G HN 0.601 nan 8.290 nan 0.000 0.560 207 S N -1.222 114.187 115.700 -0.485 0.000 3.025 207 S HA 0.461 4.931 4.470 -0.000 0.000 0.251 207 S C -0.302 173.937 174.600 -0.603 0.000 0.954 207 S CA -0.325 57.185 58.200 -1.150 0.000 1.092 207 S CB -0.358 62.469 63.200 -0.621 0.000 1.079 207 S HN 0.374 nan 8.310 nan 0.000 0.543 208 I N 2.554 123.062 120.570 -0.103 0.000 2.569 208 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 208 I C -1.336 175.049 176.117 0.446 0.000 1.088 208 I CA -1.186 60.235 61.300 0.202 0.000 1.047 208 I CB 2.183 40.262 38.000 0.131 0.000 1.237 208 I HN 0.431 nan 8.210 nan 0.000 0.421 209 Y N 3.767 124.262 120.300 0.326 0.000 2.393 209 Y HA 0.763 5.312 4.550 -0.000 0.000 0.341 209 Y C -0.505 175.524 175.900 0.216 0.000 0.988 209 Y CA -1.281 56.988 58.100 0.281 0.000 1.078 209 Y CB 1.756 40.350 38.460 0.223 0.000 1.203 209 Y HN 0.402 nan 8.280 nan 0.000 0.453 210 S N 6.488 122.309 115.700 0.201 0.000 2.707 210 S HA 0.773 5.243 4.470 -0.000 0.000 0.312 210 S C -1.292 173.380 174.600 0.120 0.000 1.116 210 S CA -0.524 57.795 58.200 0.197 0.000 1.078 210 S CB -0.002 63.454 63.200 0.426 0.000 0.997 210 S HN 0.868 nan 8.310 nan 0.000 0.477 211 I N 3.751 124.315 120.570 -0.010 0.000 2.842 211 I HA 0.366 4.536 4.170 -0.000 0.000 0.296 211 I C -1.615 173.982 176.117 -0.866 0.000 1.538 211 I CA -0.698 60.389 61.300 -0.355 0.000 0.994 211 I CB 1.849 39.713 38.000 -0.227 0.000 1.372 211 I HN 0.604 nan 8.210 nan 0.000 0.478 212 N N 4.826 122.831 118.700 -1.159 0.000 2.439 212 N HA 0.148 4.888 4.740 -0.000 0.000 0.243 212 N C 0.174 175.615 175.510 -0.114 0.000 1.088 212 N CA 0.246 52.775 53.050 -0.868 0.000 0.940 212 N CB 0.544 38.735 38.487 -0.493 0.000 1.180 212 N HN 0.552 nan 8.380 nan 0.000 0.505 213 E N 1.565 121.731 120.200 -0.057 0.000 2.512 213 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 213 E C 1.226 177.805 176.600 -0.035 0.000 1.083 213 E CA 0.020 56.501 56.400 0.136 0.000 0.873 213 E CB 0.143 29.923 29.700 0.133 0.000 0.897 213 E HN 0.723 nan 8.360 nan 0.000 0.514 214 G N 0.047 108.741 108.800 -0.176 0.000 2.598 214 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 214 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 214 G C 0.733 175.322 174.900 -0.518 0.000 1.131 214 G CA 0.213 45.108 45.100 -0.340 0.000 0.785 214 G HN 0.288 nan 8.290 nan 0.000 0.539 215 Y N 0.140 120.203 120.300 -0.394 0.000 2.571 215 Y HA 0.461 5.011 4.550 -0.000 0.000 0.275 215 Y C 2.384 177.562 175.900 -1.203 0.000 1.179 215 Y CA -0.375 57.330 58.100 -0.658 0.000 1.242 215 Y CB 0.264 38.358 38.460 -0.611 0.000 1.126 215 Y HN 0.180 nan 8.280 nan 0.000 0.524 216 A N 1.476 123.848 122.820 -0.747 0.000 1.940 216 A HA -0.343 3.977 4.320 -0.000 0.000 0.221 216 A C 2.195 179.589 177.584 -0.317 0.000 1.190 216 A CA 2.477 54.223 52.037 -0.486 0.000 0.647 216 A CB -0.507 18.443 19.000 -0.083 0.000 0.821 216 A HN 0.641 nan 8.150 nan 0.000 0.457 217 K N -0.577 119.680 120.400 -0.238 0.000 2.486 217 K HA 0.035 4.355 4.320 -0.000 0.000 0.194 217 K C 0.898 177.435 176.600 -0.105 0.000 1.033 217 K CA 1.410 57.625 56.287 -0.121 0.000 1.004 217 K CB -0.007 32.442 32.500 -0.084 0.000 0.798 217 K HN 0.587 nan 8.250 nan 0.000 0.495 218 E N -0.007 120.076 120.200 -0.195 0.000 2.526 218 E HA 0.145 4.495 4.350 -0.000 0.000 0.208 218 E C -0.632 175.973 176.600 0.008 0.000 0.997 218 E CA -0.541 55.808 56.400 -0.085 0.000 0.961 218 E CB 0.265 29.938 29.700 -0.046 0.000 1.030 218 E HN 0.081 nan 8.360 nan 0.000 0.483 219 F N 2.694 122.671 119.950 0.046 0.000 2.490 219 F HA 0.067 4.594 4.527 -0.000 0.000 0.336 219 F C 1.141 176.957 175.800 0.027 0.000 1.178 219 F CA -1.485 56.532 58.000 0.028 0.000 1.301 219 F CB 0.127 39.139 39.000 0.019 0.000 1.175 219 F HN -0.041 nan 8.300 nan 0.000 0.593 220 D N 1.110 121.661 120.400 0.252 0.000 2.411 220 D HA 0.238 4.878 4.640 -0.000 0.000 0.251 220 D C -2.261 174.095 176.300 0.094 0.000 1.201 220 D CA -1.631 52.456 54.000 0.146 0.000 0.996 220 D CB 0.067 40.961 40.800 0.157 0.000 1.101 220 D HN 0.122 nan 8.370 nan 0.000 0.504 221 P HA -0.083 nan 4.420 nan 0.000 0.217 221 P C 1.165 178.511 177.300 0.077 0.000 1.150 221 P CA 2.169 65.299 63.100 0.050 0.000 0.832 221 P CB -0.056 31.625 31.700 -0.033 0.000 0.787 222 A N -0.258 122.522 122.820 -0.068 0.000 1.877 222 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 222 A C 2.097 179.488 177.584 -0.321 0.000 1.186 222 A CA 1.477 53.258 52.037 -0.427 0.000 0.620 222 A CB -1.536 16.621 19.000 -1.405 0.000 0.822 222 A HN 0.023 nan 8.150 nan 0.000 0.443 223 I N 0.302 120.704 120.570 -0.279 0.000 2.226 223 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 223 I C 2.510 178.553 176.117 -0.124 0.000 1.100 223 I CA 2.039 63.206 61.300 -0.221 0.000 1.374 223 I CB -1.995 35.805 38.000 -0.333 0.000 1.057 223 I HN 0.261 nan 8.210 nan 0.000 0.413 224 T N 0.169 114.705 114.554 -0.029 0.000 2.708 224 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 224 T C 1.865 176.570 174.700 0.007 0.000 1.037 224 T CA 1.496 63.620 62.100 0.040 0.000 1.146 224 T CB -0.200 68.721 68.868 0.088 0.000 0.865 224 T HN 0.386 nan 8.240 nan 0.000 0.435 225 E N -0.328 119.878 120.200 0.011 0.000 2.085 225 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 225 E C 1.996 178.583 176.600 -0.022 0.000 0.994 225 E CA 1.045 57.449 56.400 0.007 0.000 0.801 225 E CB -0.186 29.545 29.700 0.051 0.000 0.743 225 E HN 0.604 nan 8.360 nan 0.000 0.453 226 Y N 0.938 121.143 120.300 -0.157 0.000 2.181 226 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 226 Y C 2.002 177.756 175.900 -0.245 0.000 1.146 226 Y CA 1.372 59.354 58.100 -0.197 0.000 1.164 226 Y CB -0.073 38.261 38.460 -0.210 0.000 0.982 226 Y HN 0.078 nan 8.280 nan 0.000 0.515 227 I N 0.305 120.764 120.570 -0.185 0.000 2.163 227 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 227 I C 2.281 178.201 176.117 -0.329 0.000 1.085 227 I CA 1.430 62.531 61.300 -0.332 0.000 1.347 227 I CB -1.536 36.379 38.000 -0.142 0.000 1.044 227 I HN 0.342 nan 8.210 nan 0.000 0.408 228 Q N 0.255 119.969 119.800 -0.145 0.000 2.135 228 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 228 Q C 2.358 178.321 176.000 -0.061 0.000 0.981 228 Q CA 1.243 57.041 55.803 -0.009 0.000 0.856 228 Q CB -0.467 28.282 28.738 0.018 0.000 0.902 228 Q HN 0.485 nan 8.270 nan 0.000 0.425 229 R N 0.343 120.706 120.500 -0.228 0.000 2.148 229 R HA -0.083 4.257 4.340 -0.000 0.000 0.227 229 R C 1.660 177.704 176.300 -0.427 0.000 1.103 229 R CA 0.805 56.736 56.100 -0.283 0.000 0.983 229 R CB 0.297 30.392 30.300 -0.341 0.000 0.874 229 R HN -0.025 nan 8.270 nan 0.000 0.451 230 K N 0.285 120.304 120.400 -0.634 0.000 2.186 230 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 230 K C 1.676 178.028 176.600 -0.414 0.000 1.052 230 K CA 1.069 56.934 56.287 -0.704 0.000 0.965 230 K CB 0.152 32.007 32.500 -1.076 0.000 0.746 230 K HN 0.205 nan 8.250 nan 0.000 0.457 231 K N -0.533 119.641 120.400 -0.376 0.000 2.211 231 K HA 0.086 4.406 4.320 -0.000 0.000 0.201 231 K C 0.094 176.334 176.600 -0.600 0.000 1.052 231 K CA 0.578 56.611 56.287 -0.423 0.000 0.973 231 K CB 0.242 32.492 32.500 -0.416 0.000 0.766 231 K HN -0.046 nan 8.250 nan 0.000 0.466 232 F N 1.455 121.327 119.950 -0.129 0.000 2.531 232 F HA 0.288 4.815 4.527 -0.000 0.000 0.333 232 F C -2.526 173.213 175.800 -0.102 0.000 1.292 232 F CA -2.733 55.213 58.000 -0.090 0.000 1.184 232 F CB 0.921 39.875 39.000 -0.077 0.000 1.426 232 F HN -0.294 nan 8.300 nan 0.000 0.559 233 P HA -0.044 nan 4.420 nan 0.000 0.257 233 P C -1.630 175.680 177.300 0.017 0.000 1.189 233 P CA -0.702 62.389 63.100 -0.015 0.000 0.780 233 P CB 0.387 32.082 31.700 -0.007 0.000 0.772 234 P HA -0.222 nan 4.420 nan 0.000 0.216 234 P C 0.795 178.099 177.300 0.007 0.000 1.150 234 P CA 1.588 64.689 63.100 0.003 0.000 0.837 234 P CB -0.011 31.681 31.700 -0.013 0.000 0.786 235 D N -1.704 118.699 120.400 0.006 0.000 2.363 235 D HA -0.120 4.519 4.640 -0.000 0.000 0.226 235 D C 0.875 177.185 176.300 0.017 0.000 1.020 235 D CA 0.024 54.030 54.000 0.011 0.000 0.892 235 D CB -1.233 39.575 40.800 0.013 0.000 0.900 235 D HN 0.053 nan 8.370 nan 0.000 0.531 236 N N -0.063 118.649 118.700 0.021 0.000 2.828 236 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 236 N C -0.193 175.331 175.510 0.024 0.000 1.044 236 N CA 0.917 53.983 53.050 0.027 0.000 0.851 236 N CB -1.527 36.974 38.487 0.024 0.000 1.136 236 N HN 0.520 nan 8.380 nan 0.000 0.572 237 S N -0.585 115.130 115.700 0.025 0.000 2.632 237 S HA 0.611 5.081 4.470 -0.000 0.000 0.254 237 S C 0.740 175.358 174.600 0.030 0.000 1.291 237 S CA 0.047 58.265 58.200 0.030 0.000 0.974 237 S CB 0.882 64.108 63.200 0.044 0.000 1.016 237 S HN 0.530 nan 8.310 nan 0.000 0.579 238 A N 2.043 124.885 122.820 0.035 0.000 2.409 238 A HA 0.544 4.864 4.320 -0.000 0.000 0.262 238 A C -1.838 175.787 177.584 0.068 0.000 1.113 238 A CA -1.547 50.509 52.037 0.031 0.000 0.790 238 A CB -0.746 18.265 19.000 0.019 0.000 1.046 238 A HN 0.738 nan 8.150 nan 0.000 0.496 239 P HA 0.085 nan 4.420 nan 0.000 0.271 239 P C -0.853 176.569 177.300 0.204 0.000 1.218 239 P CA 0.057 63.198 63.100 0.068 0.000 0.780 239 P CB 0.303 31.972 31.700 -0.052 0.000 0.901 240 Y N 0.805 121.112 120.300 0.012 0.000 2.578 240 Y HA 0.268 4.818 4.550 -0.000 0.000 0.339 240 Y C 1.799 177.816 175.900 0.194 0.000 1.231 240 Y CA 0.532 58.704 58.100 0.120 0.000 1.461 240 Y CB -0.192 38.388 38.460 0.200 0.000 1.323 240 Y HN 0.442 nan 8.280 nan 0.000 0.590 241 G N 0.747 109.689 108.800 0.236 0.000 2.476 241 G HA2 0.535 4.495 3.960 -0.000 0.000 0.269 241 G HA3 0.535 4.495 3.960 -0.000 0.000 0.269 241 G C -1.003 173.928 174.900 0.052 0.000 1.195 241 G CA -0.336 44.843 45.100 0.131 0.000 0.843 241 G HN 0.821 nan 8.290 nan 0.000 0.545 242 A N 1.998 124.758 122.820 -0.101 0.000 2.312 242 A HA 0.877 5.197 4.320 -0.000 0.000 0.326 242 A C -0.003 177.480 177.584 -0.169 0.000 1.172 242 A CA -0.723 51.058 52.037 -0.426 0.000 0.821 242 A CB 1.078 19.776 19.000 -0.504 0.000 1.166 242 A HN 0.534 nan 8.150 nan 0.000 0.493 243 R N 0.887 121.308 120.500 -0.132 0.000 2.522 243 R HA 0.341 4.681 4.340 -0.000 0.000 0.283 243 R C -2.358 174.032 176.300 0.149 0.000 1.074 243 R CA -0.372 55.742 56.100 0.023 0.000 0.925 243 R CB 1.471 31.798 30.300 0.045 0.000 1.205 243 R HN 0.767 nan 8.270 nan 0.000 0.436 244 Y N 2.523 122.827 120.300 0.008 0.000 2.359 244 Y HA 0.158 4.708 4.550 -0.000 0.000 0.336 244 Y C 0.608 176.550 175.900 0.071 0.000 1.098 244 Y CA -0.437 57.702 58.100 0.065 0.000 1.272 244 Y CB 1.024 39.514 38.460 0.050 0.000 1.112 244 Y HN 0.339 nan 8.280 nan 0.000 0.481 245 V N 3.283 123.090 119.914 -0.177 0.000 2.427 245 V HA -0.033 4.087 4.120 -0.000 0.000 0.248 245 V C 1.806 177.779 176.094 -0.202 0.000 1.051 245 V CA 2.328 64.543 62.300 -0.143 0.000 1.048 245 V CB -0.776 30.973 31.823 -0.124 0.000 0.666 245 V HN 1.170 nan 8.190 nan 0.000 0.456 246 G N -0.576 107.940 108.800 -0.473 0.000 2.195 246 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.224 246 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.224 246 G C 0.318 175.139 174.900 -0.132 0.000 0.990 246 G CA 0.173 45.094 45.100 -0.297 0.000 0.639 246 G HN 0.515 nan 8.290 nan 0.000 0.514 247 S N 0.620 116.230 115.700 -0.150 0.000 2.474 247 S HA 0.572 5.042 4.470 -0.000 0.000 0.321 247 S C 1.099 175.606 174.600 -0.154 0.000 1.080 247 S CA 0.161 58.306 58.200 -0.092 0.000 1.106 247 S CB 1.515 64.668 63.200 -0.077 0.000 0.984 247 S HN 0.413 nan 8.310 nan 0.000 0.464 248 M N 4.106 123.640 119.600 -0.110 0.000 2.073 248 M HA -0.102 4.378 4.480 -0.000 0.000 0.258 248 M C 1.937 177.992 176.300 -0.408 0.000 1.070 248 M CA 2.091 57.244 55.300 -0.246 0.000 1.103 248 M CB -0.334 32.206 32.600 -0.101 0.000 1.321 248 M HN 0.555 nan 8.290 nan 0.000 0.405 249 V N 0.728 120.451 119.914 -0.319 0.000 2.380 249 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 249 V C 2.364 178.198 176.094 -0.434 0.000 1.063 249 V CA 2.307 64.334 62.300 -0.455 0.000 1.055 249 V CB -0.856 30.764 31.823 -0.337 0.000 0.657 249 V HN 0.657 nan 8.190 nan 0.000 0.455 250 A N -0.706 121.940 122.820 -0.290 0.000 1.854 250 A HA -0.178 4.142 4.320 -0.000 0.000 0.214 250 A C 2.037 179.481 177.584 -0.233 0.000 1.192 250 A CA 1.669 53.578 52.037 -0.214 0.000 0.611 250 A CB -0.748 18.164 19.000 -0.147 0.000 0.832 250 A HN 0.607 nan 8.150 nan 0.000 0.442 251 D N -0.223 119.995 120.400 -0.303 0.000 2.178 251 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 251 D C 2.035 178.086 176.300 -0.416 0.000 0.980 251 D CA 1.313 55.134 54.000 -0.299 0.000 0.842 251 D CB -0.195 40.465 40.800 -0.233 0.000 0.948 251 D HN 0.205 nan 8.370 nan 0.000 0.472 252 V N 0.613 120.161 119.914 -0.610 0.000 2.427 252 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 252 V C 2.317 178.238 176.094 -0.289 0.000 1.051 252 V CA 1.575 63.571 62.300 -0.506 0.000 1.048 252 V CB -0.470 31.023 31.823 -0.550 0.000 0.666 252 V HN 0.221 nan 8.190 nan 0.000 0.456 253 H N 0.686 119.534 119.070 -0.370 0.000 2.387 253 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 253 H C 2.417 177.640 175.328 -0.176 0.000 1.090 253 H CA 2.250 58.183 56.048 -0.190 0.000 1.332 253 H CB -0.075 29.594 29.762 -0.154 0.000 1.386 253 H HN 0.306 nan 8.280 nan 0.000 0.516 254 R N -0.515 119.815 120.500 -0.283 0.000 2.115 254 R HA -0.097 4.243 4.340 -0.000 0.000 0.230 254 R C 1.736 177.857 176.300 -0.299 0.000 1.111 254 R CA 1.745 57.578 56.100 -0.444 0.000 0.976 254 R CB -0.229 29.841 30.300 -0.383 0.000 0.870 254 R HN 0.323 nan 8.270 nan 0.000 0.445 255 T N 1.694 116.152 114.554 -0.161 0.000 2.788 255 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 255 T C 1.645 176.315 174.700 -0.049 0.000 1.044 255 T CA 1.301 63.378 62.100 -0.038 0.000 1.139 255 T CB -0.189 68.687 68.868 0.013 0.000 0.867 255 T HN 0.182 nan 8.240 nan 0.000 0.454 256 L N 1.099 122.248 121.223 -0.123 0.000 2.027 256 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 256 L C 2.383 179.188 176.870 -0.108 0.000 1.074 256 L CA 1.563 56.341 54.840 -0.103 0.000 0.745 256 L CB -0.540 41.451 42.059 -0.113 0.000 0.898 256 L HN 0.064 nan 8.230 nan 0.000 0.433 257 V N -1.404 118.384 119.914 -0.210 0.000 2.488 257 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 257 V C 1.979 178.196 176.094 0.206 0.000 1.046 257 V CA 1.800 64.053 62.300 -0.078 0.000 1.053 257 V CB -0.658 31.040 31.823 -0.208 0.000 0.679 257 V HN 0.496 nan 8.190 nan 0.000 0.458 258 Y N -0.204 120.048 120.300 -0.080 0.000 2.481 258 Y HA 0.465 5.015 4.550 -0.000 0.000 0.258 258 Y C 1.549 177.428 175.900 -0.035 0.000 1.103 258 Y CA 0.016 58.086 58.100 -0.049 0.000 1.287 258 Y CB 0.700 39.138 38.460 -0.038 0.000 1.108 258 Y HN 0.415 nan 8.280 nan 0.000 0.529 259 G N 0.475 109.354 108.800 0.132 0.000 2.796 259 G HA2 0.186 4.146 3.960 -0.000 0.000 0.571 259 G HA3 0.186 4.146 3.960 -0.000 0.000 0.571 259 G C -0.011 174.957 174.900 0.114 0.000 1.370 259 G CA -0.549 44.605 45.100 0.090 0.000 0.856 259 G HN 0.974 nan 8.290 nan 0.000 0.538 260 G N -1.233 107.645 108.800 0.131 0.000 2.337 260 G HA2 0.438 4.398 3.960 -0.000 0.000 0.197 260 G HA3 0.438 4.398 3.960 -0.000 0.000 0.197 260 G C -0.609 174.433 174.900 0.238 0.000 1.238 260 G CA 0.149 45.371 45.100 0.203 0.000 1.119 260 G HN 2.227 nan 8.290 nan 0.000 0.514 261 I N -0.437 120.311 120.570 0.297 0.000 2.656 261 I HA 0.734 4.904 4.170 -0.000 0.000 0.292 261 I C -1.511 174.789 176.117 0.304 0.000 1.144 261 I CA -1.178 60.282 61.300 0.266 0.000 1.038 261 I CB 1.780 39.929 38.000 0.248 0.000 1.244 261 I HN 0.741 nan 8.210 nan 0.000 0.420 262 F N 8.235 128.253 119.950 0.113 0.000 2.495 262 F HA 0.754 5.280 4.527 -0.000 0.000 0.327 262 F C -1.290 174.575 175.800 0.107 0.000 1.103 262 F CA -0.606 57.466 58.000 0.120 0.000 0.949 262 F CB 1.653 40.706 39.000 0.088 0.000 1.142 262 F HN 0.283 nan 8.300 nan 0.000 0.457 263 M N 6.516 125.693 119.600 -0.705 0.000 2.378 263 M HA 0.294 4.774 4.480 -0.000 0.000 0.289 263 M C -2.014 173.953 176.300 -0.554 0.000 1.136 263 M CA -0.663 54.340 55.300 -0.495 0.000 0.917 263 M CB 2.533 34.971 32.600 -0.271 0.000 1.669 263 M HN 0.601 nan 8.290 nan 0.000 0.461 264 Y N 4.446 124.532 120.300 -0.357 0.000 2.520 264 Y HA 0.421 4.971 4.550 -0.000 0.000 0.339 264 Y C -2.718 173.125 175.900 -0.095 0.000 1.113 264 Y CA -2.048 55.944 58.100 -0.181 0.000 1.255 264 Y CB 0.877 39.293 38.460 -0.074 0.000 1.099 264 Y HN 0.345 nan 8.280 nan 0.000 0.628 265 P HA 0.388 nan 4.420 nan 0.000 0.279 265 P C -0.452 176.952 177.300 0.174 0.000 1.282 265 P CA -0.367 62.796 63.100 0.105 0.000 0.788 265 P CB 1.258 32.975 31.700 0.029 0.000 1.139 266 A N 0.956 123.852 122.820 0.127 0.000 2.386 266 A HA 0.385 4.705 4.320 -0.000 0.000 0.248 266 A C 0.509 178.150 177.584 0.095 0.000 1.082 266 A CA -0.268 51.829 52.037 0.100 0.000 0.789 266 A CB -0.571 18.471 19.000 0.071 0.000 1.025 266 A HN 0.805 nan 8.150 nan 0.000 0.490 267 N N -0.025 118.697 118.700 0.037 0.000 2.972 267 N HA 0.296 5.036 4.740 -0.000 0.000 0.262 267 N C 0.054 175.576 175.510 0.020 0.000 1.478 267 N CA -0.885 52.168 53.050 0.005 0.000 0.841 267 N CB 1.043 39.439 38.487 -0.152 0.000 1.512 267 N HN 0.401 nan 8.380 nan 0.000 0.548 268 K N 0.194 120.616 120.400 0.037 0.000 2.034 268 K HA -0.267 4.053 4.320 -0.000 0.000 0.214 268 K C 1.753 178.382 176.600 0.047 0.000 1.051 268 K CA 2.398 58.712 56.287 0.045 0.000 0.931 268 K CB -0.260 32.271 32.500 0.051 0.000 0.715 268 K HN 0.461 nan 8.250 nan 0.000 0.446 269 K N 0.947 121.387 120.400 0.067 0.000 2.148 269 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 269 K C 0.030 176.656 176.600 0.043 0.000 1.050 269 K CA 1.278 57.606 56.287 0.069 0.000 0.942 269 K CB 0.305 32.875 32.500 0.117 0.000 0.724 269 K HN -0.093 nan 8.250 nan 0.000 0.446 270 S N 2.327 118.043 115.700 0.027 0.000 2.252 270 S HA 0.251 4.720 4.470 -0.000 0.000 0.187 270 S C -2.291 172.321 174.600 0.019 0.000 1.587 270 S CA -1.136 57.073 58.200 0.015 0.000 1.215 270 S CB 1.604 64.807 63.200 0.005 0.000 1.085 270 S HN 0.220 nan 8.310 nan 0.000 0.466 271 P HA -0.085 nan 4.420 nan 0.000 0.223 271 P C 0.261 177.573 177.300 0.021 0.000 1.144 271 P CA 0.992 64.106 63.100 0.024 0.000 0.783 271 P CB 0.168 31.881 31.700 0.021 0.000 0.771 272 K N -0.340 120.066 120.400 0.010 0.000 2.646 272 K HA 0.397 4.717 4.320 -0.000 0.000 0.206 272 K C 0.555 177.150 176.600 -0.008 0.000 1.069 272 K CA 0.093 56.381 56.287 0.000 0.000 1.067 272 K CB 0.999 33.494 32.500 -0.009 0.000 0.807 272 K HN 0.121 nan 8.250 nan 0.000 0.482 273 G N 2.015 110.818 108.800 0.005 0.000 2.730 273 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.686 273 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.686 273 G C 0.001 174.842 174.900 -0.099 0.000 1.343 273 G CA -0.111 44.983 45.100 -0.010 0.000 0.826 273 G HN 0.238 nan 8.290 nan 0.000 0.582 274 K N -0.475 119.755 120.400 -0.283 0.000 2.190 274 K HA 0.287 4.607 4.320 -0.000 0.000 0.202 274 K C 1.429 177.860 176.600 -0.283 0.000 1.045 274 K CA 0.002 56.098 56.287 -0.318 0.000 0.976 274 K CB -0.138 32.071 32.500 -0.485 0.000 0.849 274 K HN 0.538 nan 8.250 nan 0.000 0.468 275 L N 3.405 124.401 121.223 -0.379 0.000 2.514 275 L HA 0.058 4.398 4.340 -0.000 0.000 0.280 275 L C 0.067 176.857 176.870 -0.133 0.000 1.223 275 L CA -0.275 54.444 54.840 -0.200 0.000 0.864 275 L CB 0.134 42.106 42.059 -0.144 0.000 1.118 275 L HN 0.133 nan 8.230 nan 0.000 0.494 276 R N 1.795 122.222 120.500 -0.122 0.000 2.390 276 R HA 0.194 4.534 4.340 -0.000 0.000 0.291 276 R C 0.928 177.048 176.300 -0.301 0.000 1.070 276 R CA -0.257 55.703 56.100 -0.235 0.000 1.014 276 R CB 0.598 30.676 30.300 -0.371 0.000 1.007 276 R HN 0.586 nan 8.270 nan 0.000 0.466 277 L N 2.316 123.378 121.223 -0.267 0.000 1.994 277 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 277 L C 1.439 178.180 176.870 -0.216 0.000 1.071 277 L CA 1.569 56.294 54.840 -0.192 0.000 0.745 277 L CB -0.101 41.878 42.059 -0.133 0.000 0.892 277 L HN 0.629 nan 8.230 nan 0.000 0.431 278 L N -0.852 120.164 121.223 -0.345 0.000 2.093 278 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 278 L C 1.771 178.590 176.870 -0.085 0.000 1.085 278 L CA 1.428 56.149 54.840 -0.198 0.000 0.755 278 L CB -0.734 41.233 42.059 -0.155 0.000 0.904 278 L HN 0.467 nan 8.230 nan 0.000 0.435 279 Y N -3.005 117.320 120.300 0.041 0.000 2.682 279 Y HA 0.464 5.013 4.550 -0.000 0.000 0.251 279 Y C 1.269 177.187 175.900 0.030 0.000 1.172 279 Y CA -0.692 57.434 58.100 0.043 0.000 1.186 279 Y CB -0.318 38.153 38.460 0.019 0.000 1.216 279 Y HN 0.023 nan 8.280 nan 0.000 0.540 280 E N -0.675 119.533 120.200 0.014 0.000 3.701 280 E HA 0.088 4.438 4.350 -0.000 0.000 0.206 280 E C 1.230 177.830 176.600 0.000 0.000 1.229 280 E CA 0.681 57.103 56.400 0.037 0.000 1.573 280 E CB -0.142 29.576 29.700 0.031 0.000 1.449 280 E HN 0.303 nan 8.360 nan 0.000 0.618 281 C N 1.754 121.034 119.300 -0.033 0.000 2.473 281 C HA -0.013 4.446 4.460 -0.000 0.000 0.279 281 C C 2.398 177.400 174.990 0.019 0.000 1.250 281 C CA 0.607 59.624 59.018 -0.002 0.000 1.713 281 C CB -1.061 26.666 27.740 -0.023 0.000 2.066 281 C HN 0.449 nan 8.230 nan 0.000 0.474 282 N N 1.202 119.911 118.700 0.015 0.000 2.043 282 N HA -0.102 4.638 4.740 -0.000 0.000 0.193 282 N C -0.562 174.985 175.510 0.063 0.000 1.037 282 N CA 1.830 54.914 53.050 0.057 0.000 0.851 282 N CB -1.844 36.696 38.487 0.089 0.000 1.027 282 N HN 0.349 nan 8.380 nan 0.000 0.422 283 P HA -0.096 nan 4.420 nan 0.000 0.215 283 P C 1.519 178.847 177.300 0.047 0.000 1.157 283 P CA 1.343 64.433 63.100 -0.018 0.000 0.874 283 P CB 0.012 31.679 31.700 -0.055 0.000 0.790 284 M N -1.456 118.171 119.600 0.045 0.000 2.296 284 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 284 M C 2.033 178.377 176.300 0.074 0.000 1.064 284 M CA 1.414 56.746 55.300 0.054 0.000 1.109 284 M CB -1.917 30.678 32.600 -0.010 0.000 1.396 284 M HN -0.103 nan 8.290 nan 0.000 0.430 285 A N -0.884 121.986 122.820 0.083 0.000 1.872 285 A HA -0.184 4.136 4.320 -0.000 0.000 0.214 285 A C 2.161 179.804 177.584 0.097 0.000 1.187 285 A CA 1.063 53.148 52.037 0.080 0.000 0.614 285 A CB -1.053 17.992 19.000 0.075 0.000 0.826 285 A HN 0.451 nan 8.150 nan 0.000 0.442 286 Y N 0.590 120.889 120.300 -0.002 0.000 2.181 286 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 286 Y C 2.360 178.253 175.900 -0.011 0.000 1.146 286 Y CA 1.931 60.025 58.100 -0.010 0.000 1.164 286 Y CB -0.281 38.159 38.460 -0.032 0.000 0.982 286 Y HN 0.067 nan 8.280 nan 0.000 0.515 287 V N 0.139 120.169 119.914 0.193 0.000 2.332 287 V HA -0.377 3.743 4.120 -0.000 0.000 0.248 287 V C 2.427 178.533 176.094 0.020 0.000 1.055 287 V CA 2.070 64.433 62.300 0.105 0.000 1.038 287 V CB -0.599 31.302 31.823 0.130 0.000 0.651 287 V HN 0.448 nan 8.190 nan 0.000 0.450 288 M N -0.745 118.871 119.600 0.026 0.000 2.086 288 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 288 M C 2.200 178.480 176.300 -0.033 0.000 1.067 288 M CA 1.730 57.034 55.300 0.006 0.000 1.116 288 M CB -1.110 31.505 32.600 0.025 0.000 1.348 288 M HN 0.427 nan 8.290 nan 0.000 0.407 289 E N -0.283 119.876 120.200 -0.067 0.000 2.106 289 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 289 E C 1.945 178.462 176.600 -0.138 0.000 0.984 289 E CA 0.737 57.078 56.400 -0.098 0.000 0.806 289 E CB 0.117 29.747 29.700 -0.116 0.000 0.750 289 E HN 0.243 nan 8.360 nan 0.000 0.458 290 K N 0.052 120.326 120.400 -0.211 0.000 2.283 290 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 290 K C 1.484 178.028 176.600 -0.093 0.000 1.048 290 K CA 0.741 56.909 56.287 -0.197 0.000 0.948 290 K CB 0.023 32.370 32.500 -0.256 0.000 0.742 290 K HN 0.042 nan 8.250 nan 0.000 0.458 291 A N -0.069 122.712 122.820 -0.064 0.000 2.337 291 A HA 0.344 4.664 4.320 -0.000 0.000 0.227 291 A C 1.071 178.638 177.584 -0.028 0.000 1.259 291 A CA 0.640 52.656 52.037 -0.035 0.000 0.870 291 A CB -0.178 18.809 19.000 -0.021 0.000 0.927 291 A HN 0.298 nan 8.150 nan 0.000 0.497 292 G N -1.553 107.224 108.800 -0.037 0.000 2.160 292 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.244 292 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.244 292 G C 0.601 175.493 174.900 -0.013 0.000 1.022 292 G CA 0.430 45.515 45.100 -0.025 0.000 0.741 292 G HN 1.339 nan 8.290 nan 0.000 0.508 293 G N -1.394 107.398 108.800 -0.014 0.000 2.887 293 G HA2 0.830 4.789 3.960 -0.000 0.000 0.277 293 G HA3 0.830 4.789 3.960 -0.000 0.000 0.277 293 G C -0.269 174.631 174.900 -0.000 0.000 1.346 293 G CA -1.091 44.011 45.100 0.003 0.000 1.058 293 G HN 0.629 nan 8.290 nan 0.000 0.535 294 L N -0.874 120.356 121.223 0.012 0.000 2.309 294 L HA 0.792 5.132 4.340 -0.000 0.000 0.261 294 L C -0.304 176.577 176.870 0.019 0.000 1.021 294 L CA -1.188 53.656 54.840 0.008 0.000 0.823 294 L CB 2.435 44.497 42.059 0.004 0.000 1.366 294 L HN 0.684 nan 8.230 nan 0.000 0.423 295 A N 0.710 123.536 122.820 0.012 0.000 2.509 295 A HA 0.620 4.940 4.320 -0.000 0.000 0.282 295 A C -0.790 176.794 177.584 -0.000 0.000 1.054 295 A CA -0.318 51.732 52.037 0.022 0.000 0.820 295 A CB 1.723 20.745 19.000 0.037 0.000 1.333 295 A HN 0.595 nan 8.150 nan 0.000 0.409 296 T N -0.099 114.444 114.554 -0.019 0.000 2.887 296 T HA 0.618 4.968 4.350 -0.000 0.000 0.292 296 T C 1.227 175.880 174.700 -0.078 0.000 1.087 296 T CA 0.540 62.607 62.100 -0.055 0.000 1.009 296 T CB 1.566 70.385 68.868 -0.082 0.000 1.203 296 T HN 1.279 nan 8.240 nan 0.000 0.518 297 T N -0.992 113.494 114.554 -0.113 0.000 3.065 297 T HA 0.414 4.764 4.350 -0.000 0.000 0.252 297 T C 1.541 176.082 174.700 -0.265 0.000 1.099 297 T CA 1.148 63.169 62.100 -0.132 0.000 1.063 297 T CB -0.061 68.740 68.868 -0.111 0.000 0.948 297 T HN 1.532 nan 8.240 nan 0.000 0.506 298 G N 0.945 109.524 108.800 -0.368 0.000 2.380 298 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.197 298 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.197 298 G C 0.759 175.260 174.900 -0.666 0.000 1.001 298 G CA 0.142 44.757 45.100 -0.809 0.000 0.668 298 G HN 0.444 nan 8.290 nan 0.000 0.483 299 K N 0.525 120.706 120.400 -0.365 0.000 2.491 299 K HA 0.370 4.690 4.320 -0.000 0.000 0.211 299 K C 0.504 177.028 176.600 -0.127 0.000 1.210 299 K CA 0.937 57.095 56.287 -0.215 0.000 1.003 299 K CB 0.941 33.344 32.500 -0.163 0.000 1.009 299 K HN 0.784 nan 8.250 nan 0.000 0.577 300 E N -1.392 118.736 120.200 -0.120 0.000 2.439 300 E HA 0.574 4.924 4.350 -0.000 0.000 0.279 300 E C -1.445 175.119 176.600 -0.061 0.000 1.077 300 E CA -1.169 55.187 56.400 -0.074 0.000 0.849 300 E CB 0.874 30.541 29.700 -0.055 0.000 1.408 300 E HN -0.102 nan 8.360 nan 0.000 0.457 301 A N 1.371 124.169 122.820 -0.037 0.000 2.409 301 A HA 0.357 4.676 4.320 -0.000 0.000 0.267 301 A C 1.080 178.657 177.584 -0.011 0.000 1.127 301 A CA -0.392 51.633 52.037 -0.021 0.000 0.795 301 A CB 0.640 19.634 19.000 -0.009 0.000 1.061 301 A HN 0.482 nan 8.150 nan 0.000 0.502 302 V N 3.514 123.424 119.914 -0.005 0.000 2.324 302 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 302 V C 2.249 178.358 176.094 0.026 0.000 1.060 302 V CA 2.321 64.625 62.300 0.005 0.000 1.042 302 V CB -0.822 31.011 31.823 0.016 0.000 0.650 302 V HN 0.848 nan 8.190 nan 0.000 0.450 303 L N -0.329 120.920 121.223 0.043 0.000 2.551 303 L HA -0.073 4.267 4.340 -0.000 0.000 0.228 303 L C 1.700 178.606 176.870 0.060 0.000 1.153 303 L CA 0.800 55.684 54.840 0.075 0.000 0.851 303 L CB -0.445 41.672 42.059 0.097 0.000 0.959 303 L HN 0.344 nan 8.230 nan 0.000 0.451 304 D N -0.144 120.275 120.400 0.031 0.000 2.367 304 D HA 0.187 4.826 4.640 -0.000 0.000 0.207 304 D C 0.889 177.193 176.300 0.007 0.000 1.034 304 D CA 0.212 54.224 54.000 0.020 0.000 0.861 304 D CB 0.463 41.268 40.800 0.008 0.000 0.943 304 D HN 0.202 nan 8.370 nan 0.000 0.515 305 I N 1.571 122.141 120.570 0.001 0.000 2.598 305 I HA -0.044 4.126 4.170 -0.000 0.000 0.284 305 I C 0.166 176.274 176.117 -0.017 0.000 1.140 305 I CA -0.080 61.213 61.300 -0.013 0.000 1.420 305 I CB 1.052 39.040 38.000 -0.020 0.000 1.387 305 I HN -0.356 nan 8.210 nan 0.000 0.553 306 V N 9.018 128.918 119.914 -0.024 0.000 2.348 306 V HA 0.232 4.352 4.120 -0.000 0.000 0.270 306 V C -1.620 174.448 176.094 -0.045 0.000 1.037 306 V CA -1.454 60.825 62.300 -0.036 0.000 0.872 306 V CB 0.672 32.476 31.823 -0.032 0.000 1.002 306 V HN 0.650 nan 8.190 nan 0.000 0.464 307 P HA 0.205 nan 4.420 nan 0.000 0.272 307 P C 0.413 177.677 177.300 -0.060 0.000 1.223 307 P CA -0.047 63.015 63.100 -0.063 0.000 0.784 307 P CB 1.311 32.962 31.700 -0.083 0.000 0.923 308 T N -3.433 111.091 114.554 -0.051 0.000 2.975 308 T HA 0.168 4.518 4.350 -0.000 0.000 0.261 308 T C 0.037 174.712 174.700 -0.042 0.000 0.984 308 T CA -0.026 62.049 62.100 -0.042 0.000 0.911 308 T CB 0.030 68.880 68.868 -0.030 0.000 1.127 308 T HN 0.390 nan 8.240 nan 0.000 0.514 309 D N 1.028 121.399 120.400 -0.047 0.000 2.787 309 D HA 0.330 4.970 4.640 -0.000 0.000 0.246 309 D C 1.232 177.483 176.300 -0.082 0.000 1.150 309 D CA -1.046 52.928 54.000 -0.044 0.000 0.864 309 D CB 1.708 42.502 40.800 -0.011 0.000 1.481 309 D HN 0.264 nan 8.370 nan 0.000 0.509 310 I N 1.028 121.518 120.570 -0.133 0.000 2.454 310 I HA -0.085 4.085 4.170 -0.000 0.000 0.254 310 I C 0.567 176.524 176.117 -0.266 0.000 1.156 310 I CA 1.091 62.259 61.300 -0.220 0.000 1.433 310 I CB -0.294 37.526 38.000 -0.299 0.000 1.082 310 I HN 0.301 nan 8.210 nan 0.000 0.432 311 H N 0.744 119.824 119.070 0.017 0.000 2.505 311 H HA 0.262 4.818 4.556 -0.000 0.000 0.289 311 H C 0.600 175.902 175.328 -0.044 0.000 1.052 311 H CA -0.452 55.612 56.048 0.026 0.000 1.156 311 H CB 0.122 29.926 29.762 0.070 0.000 1.507 311 H HN 0.458 nan 8.280 nan 0.000 0.548 312 Q N 1.713 121.509 119.800 -0.006 0.000 2.386 312 Q HA 0.061 4.401 4.340 -0.000 0.000 0.282 312 Q C -0.246 175.714 176.000 -0.067 0.000 1.050 312 Q CA 0.170 55.954 55.803 -0.031 0.000 0.918 312 Q CB 0.759 29.465 28.738 -0.054 0.000 1.266 312 Q HN 0.441 nan 8.270 nan 0.000 0.423 313 R N 0.872 121.341 120.500 -0.051 0.000 2.875 313 R HA 0.887 5.227 4.340 -0.000 0.000 0.251 313 R C -1.335 174.926 176.300 -0.064 0.000 1.123 313 R CA -0.496 55.563 56.100 -0.069 0.000 1.064 313 R CB 1.936 32.203 30.300 -0.056 0.000 1.205 313 R HN 0.707 nan 8.270 nan 0.000 0.503 314 A N 1.034 123.813 122.820 -0.067 0.000 2.594 314 A HA 0.522 4.842 4.320 -0.000 0.000 0.296 314 A C -2.871 174.690 177.584 -0.038 0.000 1.056 314 A CA -1.445 50.563 52.037 -0.049 0.000 0.693 314 A CB 1.646 20.617 19.000 -0.048 0.000 1.278 314 A HN 0.390 nan 8.150 nan 0.000 0.408 315 P HA 0.652 nan 4.420 nan 0.000 0.278 315 P C -0.749 176.554 177.300 0.004 0.000 1.238 315 P CA -0.160 62.946 63.100 0.009 0.000 0.794 315 P CB 0.924 32.623 31.700 -0.001 0.000 0.955 316 I N 2.114 122.708 120.570 0.040 0.000 2.752 316 I HA 0.478 4.648 4.170 -0.000 0.000 0.295 316 I C -1.658 174.484 176.117 0.041 0.000 1.219 316 I CA -0.970 60.357 61.300 0.045 0.000 1.030 316 I CB 1.461 39.516 38.000 0.092 0.000 1.259 316 I HN 0.177 nan 8.210 nan 0.000 0.423 317 I N 8.111 128.694 120.570 0.023 0.000 2.468 317 I HA 0.417 4.586 4.170 -0.000 0.000 0.285 317 I C -1.224 174.926 176.117 0.054 0.000 1.039 317 I CA -0.573 60.732 61.300 0.009 0.000 1.074 317 I CB 1.716 39.686 38.000 -0.051 0.000 1.228 317 I HN 0.361 nan 8.210 nan 0.000 0.436 318 L N 4.180 125.478 121.223 0.126 0.000 2.341 318 L HA 1.172 5.512 4.340 -0.000 0.000 0.254 318 L C 0.047 176.996 176.870 0.132 0.000 1.040 318 L CA -0.385 54.527 54.840 0.121 0.000 0.837 318 L CB 1.560 43.705 42.059 0.142 0.000 1.425 318 L HN 0.749 nan 8.230 nan 0.000 0.414 319 G N -0.687 108.169 108.800 0.093 0.000 2.250 319 G HA2 0.129 4.089 3.960 -0.000 0.000 0.252 319 G HA3 0.129 4.089 3.960 -0.000 0.000 0.252 319 G C -1.120 173.823 174.900 0.072 0.000 1.325 319 G CA -0.427 44.730 45.100 0.095 0.000 1.091 319 G HN 0.840 nan 8.290 nan 0.000 0.476 320 S N 3.352 119.104 115.700 0.087 0.000 2.546 320 S HA 0.329 4.799 4.470 -0.000 0.000 0.290 320 S C -0.504 174.135 174.600 0.065 0.000 1.290 320 S CA 0.087 58.332 58.200 0.075 0.000 1.069 320 S CB 1.578 64.835 63.200 0.096 0.000 0.846 320 S HN 0.587 nan 8.310 nan 0.000 0.495 321 P HA -0.229 nan 4.420 nan 0.000 0.214 321 P C 1.030 178.356 177.300 0.043 0.000 1.169 321 P CA 1.476 64.597 63.100 0.034 0.000 0.908 321 P CB 0.183 31.897 31.700 0.023 0.000 0.791 322 E N -0.538 119.695 120.200 0.056 0.000 2.085 322 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 322 E C 1.935 178.590 176.600 0.091 0.000 0.994 322 E CA 1.187 57.628 56.400 0.067 0.000 0.801 322 E CB -0.372 29.373 29.700 0.076 0.000 0.743 322 E HN 0.303 nan 8.360 nan 0.000 0.453 323 D N 0.057 120.531 120.400 0.123 0.000 2.097 323 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 323 D C 2.112 178.445 176.300 0.055 0.000 0.984 323 D CA 0.871 54.970 54.000 0.165 0.000 0.826 323 D CB -0.141 40.803 40.800 0.239 0.000 0.973 323 D HN 0.033 nan 8.370 nan 0.000 0.460 324 V N 1.435 121.361 119.914 0.021 0.000 2.358 324 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 324 V C 2.766 178.834 176.094 -0.043 0.000 1.047 324 V CA 2.155 64.430 62.300 -0.040 0.000 1.035 324 V CB -0.992 30.825 31.823 -0.010 0.000 0.658 324 V HN 0.361 nan 8.190 nan 0.000 0.452 325 T N -1.300 113.250 114.554 -0.006 0.000 2.821 325 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 325 T C 1.745 176.445 174.700 -0.001 0.000 1.046 325 T CA 1.661 63.760 62.100 -0.003 0.000 1.139 325 T CB -0.353 68.521 68.868 0.010 0.000 0.871 325 T HN 0.623 nan 8.240 nan 0.000 0.454 326 E N 0.616 120.827 120.200 0.018 0.000 2.058 326 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 326 E C 2.131 178.731 176.600 -0.001 0.000 0.997 326 E CA 1.300 57.726 56.400 0.043 0.000 0.801 326 E CB -0.311 29.465 29.700 0.128 0.000 0.746 326 E HN 0.436 nan 8.360 nan 0.000 0.450 327 L N 0.845 121.996 121.223 -0.120 0.000 2.056 327 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 327 L C 2.128 178.980 176.870 -0.030 0.000 1.078 327 L CA 1.477 56.184 54.840 -0.222 0.000 0.749 327 L CB -0.494 41.255 42.059 -0.517 0.000 0.901 327 L HN 0.276 nan 8.230 nan 0.000 0.433 328 L N -0.622 120.602 121.223 0.001 0.000 2.191 328 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 328 L C 2.335 179.229 176.870 0.040 0.000 1.103 328 L CA 1.212 56.082 54.840 0.051 0.000 0.769 328 L CB -0.347 41.710 42.059 -0.004 0.000 0.908 328 L HN 0.409 nan 8.230 nan 0.000 0.438 329 E N -0.452 119.748 120.200 0.000 0.000 2.299 329 E HA -0.121 4.228 4.350 -0.000 0.000 0.193 329 E C 2.060 178.622 176.600 -0.065 0.000 0.998 329 E CA 0.400 56.791 56.400 -0.016 0.000 0.851 329 E CB 0.285 29.981 29.700 -0.007 0.000 0.795 329 E HN 0.374 nan 8.360 nan 0.000 0.492 330 I N 0.109 120.606 120.570 -0.122 0.000 2.333 330 I HA -0.199 3.971 4.170 -0.000 0.000 0.246 330 I C 1.901 177.704 176.117 -0.522 0.000 1.106 330 I CA 1.311 62.426 61.300 -0.309 0.000 1.411 330 I CB -1.138 36.662 38.000 -0.334 0.000 1.082 330 I HN 0.119 nan 8.210 nan 0.000 0.420 331 Y N 2.162 122.272 120.300 -0.316 0.000 2.097 331 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 331 Y C 2.787 178.583 175.900 -0.173 0.000 1.152 331 Y CA 2.051 60.000 58.100 -0.252 0.000 1.136 331 Y CB -0.648 37.727 38.460 -0.141 0.000 0.975 331 Y HN 0.388 nan 8.280 nan 0.000 0.498 332 Q N 0.414 120.247 119.800 0.055 0.000 2.515 332 Q HA -0.120 4.220 4.340 -0.000 0.000 0.212 332 Q C 1.732 177.740 176.000 0.013 0.000 0.970 332 Q CA 1.111 56.935 55.803 0.035 0.000 0.941 332 Q CB -0.182 28.571 28.738 0.025 0.000 0.998 332 Q HN 0.456 nan 8.270 nan 0.000 0.518 333 K N -0.170 120.206 120.400 -0.039 0.000 2.202 333 K HA -0.065 4.255 4.320 -0.000 0.000 0.201 333 K C 1.357 178.037 176.600 0.134 0.000 1.051 333 K CA 0.530 56.827 56.287 0.015 0.000 0.977 333 K CB 0.217 32.709 32.500 -0.014 0.000 0.792 333 K HN 0.228 nan 8.250 nan 0.000 0.469 334 H N 0.556 119.630 119.070 0.005 0.000 2.268 334 H HA 0.121 4.677 4.556 -0.000 0.000 0.304 334 H C 0.963 176.303 175.328 0.020 0.000 1.064 334 H CA 1.114 57.163 56.048 0.002 0.000 1.316 334 H CB -0.669 29.086 29.762 -0.012 0.000 1.386 334 H HN 0.260 nan 8.280 nan 0.000 0.496 335 A N 0.000 122.929 122.820 0.182 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.103 52.037 0.110 0.000 0.836 335 A CB 0.000 19.065 19.000 0.108 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486