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 2sfp_1_B DATA FIRST_RESID 3 DATA SEQUENCE DFHRDTWAEV DLDAIYDNVE NLRRLLPDDT HIMAVVKANA YGHGDVQVAR DATA SEQUENCE TALEAGASRL AVAFLDEALA LREKGIEAPI LVLGASRPAD AALAAQQRIA DATA SEQUENCE LTVFRSDWLE EASALYSGPF PIHFHLXMDT GMGRLGVKDE EETKRIVALI DATA SEQUENCE ERHPHFVLEG LYTHFATADE VNTDYFSYQY TRFLHMLEWL PSRPPLVHCA DATA SEQUENCE NSAASLRFPD RTFNMVRFGI AMYGLAPSPG IKPLLPYPLK EAFSLHSRLV DATA SEQUENCE HVKKLQPGEK VSYGATYTAQ TEEWIGTIPI GYADGWLRRL QHFHVLVDGQ DATA SEQUENCE KAPIVGRICM DQCMIRLPGP LPVGTKVTLI GRQGDEVISI DDVARHLETI DATA SEQUENCE NYEVPCTISY RVPRIFFRHK RIMEVRNAI 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.258 176.300 -0.071 0.000 2.045 3 D CA 0.000 53.947 54.000 -0.088 0.000 0.868 3 D CB 0.000 40.621 40.800 -0.299 0.000 0.688 4 F N -2.792 116.923 119.950 -0.391 0.000 2.599 4 F HA 0.744 5.271 4.527 0.000 0.000 0.311 4 F C -0.174 175.291 175.800 -0.558 0.000 1.076 4 F CA -1.009 56.781 58.000 -0.350 0.000 0.937 4 F CB 1.797 40.711 39.000 -0.143 0.000 1.282 4 F HN 0.355 nan 8.300 nan 0.000 0.460 5 H N -0.291 118.822 119.070 0.072 0.000 2.510 5 H HA 0.406 4.963 4.556 0.000 0.000 0.266 5 H C -0.471 174.896 175.328 0.064 0.000 1.146 5 H CA -0.369 55.668 56.048 -0.019 0.000 0.993 5 H CB 0.527 30.278 29.762 -0.019 0.000 1.727 5 H HN 0.557 nan 8.280 nan 0.000 0.590 6 R N 0.539 121.190 120.500 0.251 0.000 2.686 6 R HA 0.184 4.524 4.340 0.000 0.000 0.283 6 R C -1.149 175.359 176.300 0.346 0.000 0.978 6 R CA -0.709 55.529 56.100 0.231 0.000 0.897 6 R CB 1.185 31.596 30.300 0.185 0.000 1.192 6 R HN 0.094 nan 8.270 nan 0.000 0.457 7 D N 2.808 123.373 120.400 0.276 0.000 3.085 7 D HA 0.137 4.777 4.640 0.000 0.000 0.243 7 D C -0.899 175.723 176.300 0.537 0.000 1.232 7 D CA 0.501 54.744 54.000 0.404 0.000 0.913 7 D CB 0.780 41.743 40.800 0.272 0.000 1.108 7 D HN 0.350 nan 8.370 nan 0.000 0.468 8 T N 0.902 115.755 114.554 0.499 0.000 3.011 8 T HA 0.481 4.831 4.350 0.000 0.000 0.303 8 T C -0.839 173.987 174.700 0.210 0.000 0.997 8 T CA -0.869 61.364 62.100 0.221 0.000 1.007 8 T CB 1.049 69.928 68.868 0.017 0.000 1.017 8 T HN 0.306 nan 8.240 nan 0.000 0.443 9 W N 2.026 123.201 121.300 -0.207 0.000 3.074 9 W HA 0.860 5.520 4.660 0.000 0.000 0.332 9 W C -1.570 174.792 176.519 -0.262 0.000 1.253 9 W CA -1.449 55.681 57.345 -0.357 0.000 1.180 9 W CB 0.772 29.911 29.460 -0.535 0.000 1.445 9 W HN 0.728 nan 8.180 nan 0.000 0.573 10 A N 1.295 123.962 122.820 -0.256 0.000 2.340 10 A HA 0.787 5.107 4.320 0.000 0.000 0.331 10 A C -1.006 176.394 177.584 -0.306 0.000 1.140 10 A CA -0.854 50.894 52.037 -0.483 0.000 0.801 10 A CB 1.338 19.983 19.000 -0.591 0.000 1.234 10 A HN 0.675 nan 8.150 nan 0.000 0.469 11 E N 0.589 120.585 120.200 -0.341 0.000 2.210 11 E HA 0.523 4.874 4.350 0.000 0.000 0.266 11 E C -1.488 175.005 176.600 -0.179 0.000 0.883 11 E CA -0.756 55.614 56.400 -0.051 0.000 0.761 11 E CB 2.395 32.222 29.700 0.213 0.000 1.156 11 E HN 0.321 nan 8.360 nan 0.000 0.412 12 V N 2.511 122.395 119.914 -0.050 0.000 2.378 12 V HA 0.124 4.245 4.120 0.000 0.000 0.288 12 V C -0.550 175.714 176.094 0.285 0.000 1.016 12 V CA -0.795 61.569 62.300 0.107 0.000 0.840 12 V CB 1.609 33.526 31.823 0.157 0.000 0.994 12 V HN 0.637 nan 8.190 nan 0.000 0.431 13 D N 4.334 124.879 120.400 0.242 0.000 2.393 13 D HA 0.256 4.897 4.640 0.000 0.000 0.232 13 D C 0.955 177.395 176.300 0.232 0.000 1.192 13 D CA -0.068 54.064 54.000 0.220 0.000 0.882 13 D CB 1.172 42.035 40.800 0.105 0.000 1.038 13 D HN 0.454 nan 8.370 nan 0.000 0.499 14 L N 2.522 123.895 121.223 0.250 0.000 2.362 14 L HA -0.080 4.260 4.340 0.000 0.000 0.219 14 L C 1.300 178.248 176.870 0.129 0.000 1.134 14 L CA 0.489 55.444 54.840 0.192 0.000 0.807 14 L CB 0.007 42.164 42.059 0.163 0.000 0.927 14 L HN 0.309 nan 8.230 nan 0.000 0.447 15 D N 0.455 120.914 120.400 0.098 0.000 2.117 15 D HA -0.111 4.529 4.640 0.000 0.000 0.198 15 D C 2.274 178.655 176.300 0.135 0.000 0.982 15 D CA 1.355 55.400 54.000 0.074 0.000 0.828 15 D CB 0.074 40.899 40.800 0.042 0.000 0.967 15 D HN 0.257 nan 8.370 nan 0.000 0.464 16 A N 0.576 123.470 122.820 0.123 0.000 1.877 16 A HA -0.145 4.175 4.320 0.000 0.000 0.216 16 A C 2.336 179.985 177.584 0.108 0.000 1.186 16 A CA 0.967 53.074 52.037 0.116 0.000 0.620 16 A CB -0.764 18.306 19.000 0.117 0.000 0.822 16 A HN 0.178 nan 8.150 nan 0.000 0.443 17 I N -2.083 118.550 120.570 0.105 0.000 2.179 17 I HA -0.266 3.904 4.170 0.000 0.000 0.242 17 I C 2.401 178.545 176.117 0.045 0.000 1.088 17 I CA 1.729 63.051 61.300 0.036 0.000 1.357 17 I CB -0.361 37.654 38.000 0.025 0.000 1.051 17 I HN 0.548 nan 8.210 nan 0.000 0.409 18 Y N 1.855 122.151 120.300 -0.007 0.000 2.081 18 Y HA -0.369 4.181 4.550 0.000 0.000 0.280 18 Y C 2.245 178.134 175.900 -0.017 0.000 1.163 18 Y CA 2.073 60.163 58.100 -0.016 0.000 1.135 18 Y CB -0.314 38.134 38.460 -0.020 0.000 0.970 18 Y HN 0.219 nan 8.280 nan 0.000 0.498 19 D N -0.115 120.365 120.400 0.132 0.000 2.117 19 D HA -0.193 4.447 4.640 0.000 0.000 0.197 19 D C 1.741 178.002 176.300 -0.064 0.000 0.987 19 D CA 1.414 55.435 54.000 0.034 0.000 0.829 19 D CB -0.495 40.364 40.800 0.099 0.000 0.961 19 D HN 0.441 nan 8.370 nan 0.000 0.460 20 N N 0.267 118.983 118.700 0.027 0.000 2.223 20 N HA -0.100 4.640 4.740 0.000 0.000 0.185 20 N C 1.942 177.516 175.510 0.106 0.000 1.016 20 N CA 0.451 53.589 53.050 0.147 0.000 0.863 20 N CB -0.216 38.373 38.487 0.170 0.000 0.983 20 N HN 0.132 nan 8.380 nan 0.000 0.429 21 V N 1.068 120.958 119.914 -0.040 0.000 2.535 21 V HA -0.063 4.058 4.120 0.000 0.000 0.246 21 V C 2.307 178.218 176.094 -0.304 0.000 1.045 21 V CA 0.991 63.209 62.300 -0.136 0.000 1.058 21 V CB -0.326 31.407 31.823 -0.150 0.000 0.689 21 V HN 0.275 nan 8.190 nan 0.000 0.461 22 E N 0.557 120.516 120.200 -0.402 0.000 2.110 22 E HA -0.248 4.103 4.350 0.000 0.000 0.193 22 E C 1.988 178.377 176.600 -0.353 0.000 0.988 22 E CA 1.251 57.410 56.400 -0.402 0.000 0.804 22 E CB -0.030 29.401 29.700 -0.448 0.000 0.745 22 E HN 0.531 nan 8.360 nan 0.000 0.458 23 N N 0.709 119.133 118.700 -0.460 0.000 2.244 23 N HA -0.153 4.587 4.740 0.000 0.000 0.183 23 N C 1.816 176.953 175.510 -0.622 0.000 1.016 23 N CA 0.532 53.157 53.050 -0.708 0.000 0.866 23 N CB -0.194 37.434 38.487 -1.432 0.000 0.980 23 N HN 0.193 nan 8.380 nan 0.000 0.430 24 L N 1.001 121.951 121.223 -0.456 0.000 2.109 24 L HA 0.026 4.366 4.340 0.000 0.000 0.207 24 L C 2.253 178.968 176.870 -0.259 0.000 1.086 24 L CA 1.305 55.964 54.840 -0.302 0.000 0.760 24 L CB -0.315 41.404 42.059 -0.567 0.000 0.910 24 L HN -0.109 nan 8.230 nan 0.000 0.437 25 R N -0.018 120.324 120.500 -0.263 0.000 2.120 25 R HA -0.137 4.203 4.340 0.000 0.000 0.234 25 R C 2.283 178.490 176.300 -0.155 0.000 1.123 25 R CA 1.664 57.647 56.100 -0.195 0.000 0.975 25 R CB -0.294 29.892 30.300 -0.190 0.000 0.866 25 R HN 0.318 nan 8.270 nan 0.000 0.446 26 R N -0.522 119.877 120.500 -0.169 0.000 2.119 26 R HA 0.089 4.429 4.340 0.000 0.000 0.222 26 R C 2.106 178.348 176.300 -0.096 0.000 1.088 26 R CA 0.851 56.875 56.100 -0.126 0.000 0.984 26 R CB -0.314 29.903 30.300 -0.139 0.000 0.884 26 R HN 0.195 nan 8.270 nan 0.000 0.447 27 L N 0.850 122.013 121.223 -0.100 0.000 2.027 27 L HA 0.023 4.363 4.340 0.000 0.000 0.206 27 L C 0.366 177.212 176.870 -0.040 0.000 1.074 27 L CA 1.249 56.064 54.840 -0.042 0.000 0.745 27 L CB -0.105 41.964 42.059 0.015 0.000 0.898 27 L HN 0.118 nan 8.230 nan 0.000 0.433 28 L N 0.876 122.061 121.223 -0.063 0.000 2.418 28 L HA 0.235 4.575 4.340 0.000 0.000 0.265 28 L C -1.969 174.872 176.870 -0.049 0.000 1.143 28 L CA -1.903 52.908 54.840 -0.049 0.000 0.809 28 L CB -0.079 41.943 42.059 -0.062 0.000 1.124 28 L HN 0.034 nan 8.230 nan 0.000 0.456 29 P HA 0.019 nan 4.420 nan 0.000 0.266 29 P C -0.442 176.822 177.300 -0.060 0.000 1.195 29 P CA -0.110 62.968 63.100 -0.037 0.000 0.768 29 P CB 0.406 32.093 31.700 -0.022 0.000 0.838 30 D N 0.779 121.142 120.400 -0.062 0.000 2.389 30 D HA -0.189 4.451 4.640 0.000 0.000 0.221 30 D C 0.821 177.051 176.300 -0.117 0.000 0.974 30 D CA 1.390 55.340 54.000 -0.082 0.000 0.923 30 D CB -0.509 40.254 40.800 -0.061 0.000 0.892 30 D HN 0.584 nan 8.370 nan 0.000 0.518 31 D N -1.502 118.835 120.400 -0.106 0.000 2.360 31 D HA -0.013 4.627 4.640 0.000 0.000 0.210 31 D C 0.006 176.186 176.300 -0.201 0.000 1.047 31 D CA 0.015 53.933 54.000 -0.136 0.000 0.854 31 D CB 0.108 40.876 40.800 -0.054 0.000 0.936 31 D HN -0.172 nan 8.370 nan 0.000 0.514 32 T N 1.024 115.489 114.554 -0.149 0.000 2.743 32 T HA 0.132 4.482 4.350 0.000 0.000 0.293 32 T C -0.335 174.269 174.700 -0.159 0.000 0.945 32 T CA -0.519 61.528 62.100 -0.089 0.000 1.030 32 T CB 0.680 69.550 68.868 0.003 0.000 0.912 32 T HN 0.181 nan 8.240 nan 0.000 0.483 33 H N 2.308 121.387 119.070 0.015 0.000 2.547 33 H HA 0.362 4.918 4.556 0.000 0.000 0.362 33 H C 0.047 175.357 175.328 -0.030 0.000 1.181 33 H CA -0.223 55.816 56.048 -0.016 0.000 1.376 33 H CB 1.045 30.795 29.762 -0.020 0.000 1.488 33 H HN 0.443 nan 8.280 nan 0.000 0.583 34 I N 2.754 123.370 120.570 0.077 0.000 2.355 34 I HA 0.149 4.319 4.170 0.000 0.000 0.288 34 I C 0.158 176.280 176.117 0.008 0.000 0.999 34 I CA -0.245 61.059 61.300 0.007 0.000 1.163 34 I CB 1.244 39.204 38.000 -0.067 0.000 1.316 34 I HN 0.282 nan 8.210 nan 0.000 0.454 35 M N 6.909 126.509 119.600 0.001 0.000 2.061 35 M HA 0.581 5.061 4.480 0.000 0.000 0.346 35 M C -0.386 175.921 176.300 0.011 0.000 1.112 35 M CA -0.435 54.842 55.300 -0.039 0.000 1.021 35 M CB 0.970 33.496 32.600 -0.123 0.000 1.530 35 M HN 0.666 nan 8.290 nan 0.000 0.437 36 A N 5.121 127.942 122.820 0.002 0.000 2.409 36 A HA 0.497 4.817 4.320 0.000 0.000 0.267 36 A C -0.456 177.125 177.584 -0.004 0.000 1.127 36 A CA -0.543 51.501 52.037 0.011 0.000 0.795 36 A CB 0.173 19.160 19.000 -0.022 0.000 1.061 36 A HN 0.694 nan 8.150 nan 0.000 0.502 37 V N 4.455 124.373 119.914 0.007 0.000 2.368 37 V HA 0.234 4.354 4.120 0.000 0.000 0.266 37 V C 0.788 176.937 176.094 0.091 0.000 1.045 37 V CA 0.208 62.543 62.300 0.059 0.000 0.899 37 V CB 0.880 32.780 31.823 0.129 0.000 1.006 37 V HN 0.933 nan 8.190 nan 0.000 0.470 38 V N 2.493 122.476 119.914 0.115 0.000 3.006 38 V HA 0.301 4.421 4.120 0.000 0.000 0.357 38 V C 0.753 176.957 176.094 0.184 0.000 1.377 38 V CA -0.694 61.708 62.300 0.169 0.000 1.198 38 V CB -0.510 31.370 31.823 0.097 0.000 1.216 38 V HN 0.831 nan 8.190 nan 0.000 0.520 39 K N 1.049 121.578 120.400 0.215 0.000 2.234 39 K HA 0.539 4.859 4.320 0.000 0.000 0.251 39 K C 0.742 177.426 176.600 0.140 0.000 1.011 39 K CA 0.422 56.780 56.287 0.119 0.000 0.889 39 K CB 0.490 33.050 32.500 0.102 0.000 1.011 39 K HN 1.265 nan 8.250 nan 0.000 0.505 40 A N 1.335 124.186 122.820 0.051 0.000 2.745 40 A HA -0.249 4.071 4.320 0.000 0.000 0.296 40 A C 0.379 178.018 177.584 0.091 0.000 1.500 40 A CA 1.224 53.292 52.037 0.050 0.000 0.766 40 A CB -2.459 16.523 19.000 -0.030 0.000 1.030 40 A HN 1.100 nan 8.150 nan 0.000 0.489 41 N N -2.500 116.254 118.700 0.091 0.000 2.738 41 N HA 0.070 4.810 4.740 0.000 0.000 0.249 41 N C 0.384 176.010 175.510 0.193 0.000 1.047 41 N CA 2.353 55.478 53.050 0.125 0.000 0.707 41 N CB -1.660 36.905 38.487 0.130 0.000 0.937 41 N HN 2.392 nan 8.380 nan 0.000 0.545 42 A N 0.394 123.347 122.820 0.222 0.000 2.578 42 A HA -0.194 4.126 4.320 0.000 0.000 0.298 42 A C 0.603 178.317 177.584 0.215 0.000 1.472 42 A CA 1.158 53.376 52.037 0.302 0.000 0.734 42 A CB -2.359 16.839 19.000 0.331 0.000 1.091 42 A HN 1.342 nan 8.150 nan 0.000 0.426 43 Y N -2.696 117.527 120.300 -0.128 0.000 3.225 43 Y HA -0.140 4.410 4.550 0.000 0.000 0.211 43 Y C 1.956 177.807 175.900 -0.081 0.000 1.223 43 Y CA 1.901 59.853 58.100 -0.248 0.000 1.284 43 Y CB -1.858 36.142 38.460 -0.766 0.000 1.367 43 Y HN 2.414 nan 8.280 nan 0.000 0.566 44 G N -1.607 107.269 108.800 0.127 0.000 2.168 44 G HA2 -0.416 3.544 3.960 0.000 0.000 0.263 44 G HA3 -0.416 3.544 3.960 0.000 0.000 0.263 44 G C 0.611 175.596 174.900 0.142 0.000 0.977 44 G CA 0.775 45.917 45.100 0.070 0.000 0.659 44 G HN 0.647 nan 8.290 nan 0.000 0.533 45 H N -0.109 119.054 119.070 0.156 0.000 2.595 45 H HA 0.462 5.018 4.556 0.000 0.000 0.265 45 H C 1.553 177.152 175.328 0.451 0.000 0.953 45 H CA 1.341 57.595 56.048 0.343 0.000 1.197 45 H CB 0.843 30.834 29.762 0.381 0.000 1.438 45 H HN 1.433 nan 8.280 nan 0.000 0.531 46 G N 1.511 110.585 108.800 0.456 0.000 3.152 46 G HA2 -0.170 3.791 3.960 0.000 0.000 0.666 46 G HA3 -0.170 3.791 3.960 0.000 0.000 0.666 46 G C 0.289 175.327 174.900 0.230 0.000 1.205 46 G CA -0.036 45.300 45.100 0.395 0.000 1.178 46 G HN 0.306 nan 8.290 nan 0.000 0.510 47 D N 1.467 121.960 120.400 0.155 0.000 2.103 47 D HA -0.189 4.452 4.640 0.000 0.000 0.190 47 D C 2.278 178.600 176.300 0.037 0.000 0.997 47 D CA 2.044 56.101 54.000 0.095 0.000 0.833 47 D CB -0.442 40.394 40.800 0.059 0.000 0.961 47 D HN 0.988 nan 8.370 nan 0.000 0.447 48 V N -0.020 119.889 119.914 -0.008 0.000 2.453 48 V HA -0.210 3.910 4.120 0.000 0.000 0.247 48 V C 2.301 178.339 176.094 -0.094 0.000 1.048 48 V CA 1.867 64.138 62.300 -0.048 0.000 1.049 48 V CB -0.395 31.394 31.823 -0.057 0.000 0.672 48 V HN 0.054 nan 8.190 nan 0.000 0.457 49 Q N -0.295 119.394 119.800 -0.184 0.000 2.084 49 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 49 Q C 2.137 178.083 176.000 -0.091 0.000 0.978 49 Q CA 2.252 57.883 55.803 -0.287 0.000 0.844 49 Q CB -0.525 27.716 28.738 -0.828 0.000 0.898 49 Q HN 0.568 nan 8.270 nan 0.000 0.426 50 V N 0.515 120.439 119.914 0.016 0.000 2.323 50 V HA -0.229 3.891 4.120 0.000 0.000 0.244 50 V C 2.144 178.243 176.094 0.008 0.000 1.041 50 V CA 1.562 63.900 62.300 0.063 0.000 1.025 50 V CB -1.131 30.785 31.823 0.154 0.000 0.656 50 V HN 0.425 nan 8.190 nan 0.000 0.451 51 A N 0.200 123.023 122.820 0.005 0.000 1.873 51 A HA -0.287 4.034 4.320 0.000 0.000 0.218 51 A C 2.373 179.948 177.584 -0.015 0.000 1.193 51 A CA 2.191 54.221 52.037 -0.011 0.000 0.629 51 A CB -0.610 18.382 19.000 -0.013 0.000 0.826 51 A HN 0.481 nan 8.150 nan 0.000 0.447 52 R N -1.137 119.350 120.500 -0.020 0.000 2.096 52 R HA -0.127 4.213 4.340 0.000 0.000 0.240 52 R C 2.341 178.649 176.300 0.014 0.000 1.139 52 R CA 1.983 58.075 56.100 -0.013 0.000 0.952 52 R CB -1.018 29.264 30.300 -0.030 0.000 0.854 52 R HN 0.614 nan 8.270 nan 0.000 0.436 53 T N 0.978 115.545 114.554 0.022 0.000 2.708 53 T HA -0.123 4.228 4.350 0.000 0.000 0.266 53 T C 1.988 176.723 174.700 0.059 0.000 1.037 53 T CA 1.402 63.547 62.100 0.075 0.000 1.146 53 T CB -0.302 68.615 68.868 0.082 0.000 0.865 53 T HN 0.387 nan 8.240 nan 0.000 0.435 54 A N 1.354 124.173 122.820 -0.002 0.000 1.908 54 A HA -0.040 4.280 4.320 0.000 0.000 0.218 54 A C 2.296 179.858 177.584 -0.038 0.000 1.181 54 A CA 1.362 53.373 52.037 -0.043 0.000 0.627 54 A CB -0.928 18.039 19.000 -0.054 0.000 0.818 54 A HN 0.494 nan 8.150 nan 0.000 0.445 55 L N -1.108 120.107 121.223 -0.014 0.000 2.201 55 L HA -0.139 4.201 4.340 0.000 0.000 0.212 55 L C 2.538 179.415 176.870 0.013 0.000 1.105 55 L CA 1.231 56.065 54.840 -0.009 0.000 0.775 55 L CB -0.434 41.621 42.059 -0.006 0.000 0.913 55 L HN 0.470 nan 8.230 nan 0.000 0.440 56 E N 0.168 120.400 120.200 0.053 0.000 2.107 56 E HA -0.150 4.200 4.350 0.000 0.000 0.191 56 E C 2.211 178.898 176.600 0.146 0.000 0.982 56 E CA 0.989 57.467 56.400 0.129 0.000 0.809 56 E CB 0.000 29.825 29.700 0.208 0.000 0.756 56 E HN 0.473 nan 8.360 nan 0.000 0.459 57 A N -0.284 122.519 122.820 -0.029 0.000 2.119 57 A HA 0.120 4.440 4.320 0.000 0.000 0.216 57 A C 1.687 179.115 177.584 -0.260 0.000 1.152 57 A CA 1.312 53.093 52.037 -0.428 0.000 0.708 57 A CB 0.129 18.708 19.000 -0.701 0.000 0.805 57 A HN 0.388 nan 8.150 nan 0.000 0.460 58 G N -2.856 105.868 108.800 -0.127 0.000 2.613 58 G HA2 0.284 4.245 3.960 0.000 0.000 0.199 58 G HA3 0.284 4.245 3.960 0.000 0.000 0.199 58 G C 0.341 175.199 174.900 -0.071 0.000 0.991 58 G CA 0.022 45.062 45.100 -0.100 0.000 0.756 58 G HN 1.239 nan 8.290 nan 0.000 0.515 59 A N 0.791 123.571 122.820 -0.066 0.000 2.407 59 A HA 0.702 5.022 4.320 0.000 0.000 0.248 59 A C 1.420 178.994 177.584 -0.017 0.000 1.082 59 A CA 1.163 53.177 52.037 -0.039 0.000 0.785 59 A CB 0.656 19.634 19.000 -0.038 0.000 1.020 59 A HN 1.494 nan 8.150 nan 0.000 0.489 60 S N 1.034 116.733 115.700 -0.002 0.000 2.604 60 S HA 0.324 4.794 4.470 0.000 0.000 0.235 60 S C 0.614 175.188 174.600 -0.044 0.000 1.043 60 S CA -0.349 57.850 58.200 -0.002 0.000 0.997 60 S CB 0.240 63.474 63.200 0.056 0.000 0.956 60 S HN 0.734 nan 8.310 nan 0.000 0.535 61 R N -0.161 120.305 120.500 -0.057 0.000 2.817 61 R HA 0.730 5.070 4.340 0.000 0.000 0.268 61 R C -1.715 174.537 176.300 -0.079 0.000 1.027 61 R CA -0.786 55.259 56.100 -0.091 0.000 0.928 61 R CB 1.518 31.734 30.300 -0.140 0.000 1.228 61 R HN 0.152 nan 8.270 nan 0.000 0.469 62 L N 0.260 121.428 121.223 -0.091 0.000 2.350 62 L HA 0.850 5.190 4.340 0.000 0.000 0.260 62 L C -0.856 175.957 176.870 -0.095 0.000 1.015 62 L CA -1.034 53.762 54.840 -0.073 0.000 0.821 62 L CB 2.267 44.292 42.059 -0.056 0.000 1.370 62 L HN 0.722 nan 8.230 nan 0.000 0.416 63 A N 1.315 124.095 122.820 -0.067 0.000 2.422 63 A HA 0.883 5.203 4.320 0.000 0.000 0.302 63 A C -0.906 176.661 177.584 -0.029 0.000 1.041 63 A CA -0.567 51.425 52.037 -0.074 0.000 0.708 63 A CB 1.932 20.881 19.000 -0.084 0.000 1.257 63 A HN 0.556 nan 8.150 nan 0.000 0.414 64 V N -1.325 118.563 119.914 -0.044 0.000 3.158 64 V HA 0.907 5.027 4.120 0.000 0.000 0.311 64 V C 0.911 176.989 176.094 -0.026 0.000 1.181 64 V CA -0.048 62.224 62.300 -0.046 0.000 1.054 64 V CB 1.131 32.885 31.823 -0.115 0.000 1.085 64 V HN 1.557 nan 8.190 nan 0.000 0.446 65 A N 0.975 123.778 122.820 -0.030 0.000 1.874 65 A HA 0.499 4.819 4.320 0.000 0.000 0.214 65 A C 0.729 178.438 177.584 0.209 0.000 1.189 65 A CA 1.735 53.831 52.037 0.100 0.000 0.615 65 A CB -0.458 18.667 19.000 0.208 0.000 0.830 65 A HN 1.485 nan 8.150 nan 0.000 0.443 66 F N -5.404 114.562 119.950 0.026 0.000 2.650 66 F HA 0.636 5.163 4.527 0.000 0.000 0.320 66 F C 0.346 176.165 175.800 0.031 0.000 1.091 66 F CA -1.316 56.704 58.000 0.033 0.000 0.962 66 F CB 0.434 39.456 39.000 0.037 0.000 1.363 66 F HN -0.081 nan 8.300 nan 0.000 0.482 67 L N 1.631 122.987 121.223 0.223 0.000 2.021 67 L HA -0.180 4.160 4.340 0.000 0.000 0.215 67 L C 1.485 178.373 176.870 0.031 0.000 1.074 67 L CA 2.292 57.195 54.840 0.105 0.000 0.760 67 L CB -1.177 40.968 42.059 0.143 0.000 0.889 67 L HN 0.829 nan 8.230 nan 0.000 0.433 68 D N -0.922 119.551 120.400 0.121 0.000 2.158 68 D HA -0.222 4.418 4.640 0.000 0.000 0.197 68 D C 2.031 178.239 176.300 -0.153 0.000 0.995 68 D CA 1.647 55.672 54.000 0.042 0.000 0.846 68 D CB -0.086 40.867 40.800 0.256 0.000 0.941 68 D HN 0.535 nan 8.370 nan 0.000 0.456 69 E N 0.203 120.140 120.200 -0.439 0.000 2.106 69 E HA -0.112 4.238 4.350 0.000 0.000 0.192 69 E C 2.164 178.653 176.600 -0.185 0.000 0.984 69 E CA 0.894 57.075 56.400 -0.366 0.000 0.806 69 E CB -0.090 29.284 29.700 -0.543 0.000 0.750 69 E HN 0.295 nan 8.360 nan 0.000 0.458 70 A N 1.173 123.901 122.820 -0.153 0.000 1.930 70 A HA -0.110 4.210 4.320 0.000 0.000 0.217 70 A C 2.173 179.718 177.584 -0.065 0.000 1.175 70 A CA 0.830 52.812 52.037 -0.092 0.000 0.627 70 A CB -0.501 18.455 19.000 -0.074 0.000 0.815 70 A HN 0.114 nan 8.150 nan 0.000 0.443 71 L N -0.809 120.383 121.223 -0.052 0.000 2.093 71 L HA -0.173 4.167 4.340 0.000 0.000 0.208 71 L C 3.039 179.892 176.870 -0.030 0.000 1.085 71 L CA 0.979 55.800 54.840 -0.032 0.000 0.755 71 L CB -0.521 41.532 42.059 -0.011 0.000 0.904 71 L HN 0.440 nan 8.230 nan 0.000 0.435 72 A N -0.042 122.756 122.820 -0.037 0.000 1.969 72 A HA -0.126 4.195 4.320 0.000 0.000 0.218 72 A C 2.250 179.818 177.584 -0.026 0.000 1.169 72 A CA 1.214 53.236 52.037 -0.025 0.000 0.635 72 A CB -0.487 18.497 19.000 -0.027 0.000 0.810 72 A HN 0.354 nan 8.150 nan 0.000 0.445 73 L N -1.233 119.968 121.223 -0.037 0.000 2.072 73 L HA -0.113 4.227 4.340 0.000 0.000 0.205 73 L C 2.832 179.682 176.870 -0.032 0.000 1.079 73 L CA 0.780 55.600 54.840 -0.034 0.000 0.752 73 L CB -0.403 41.632 42.059 -0.041 0.000 0.906 73 L HN 0.275 nan 8.230 nan 0.000 0.436 74 R N 0.247 120.726 120.500 -0.035 0.000 2.096 74 R HA -0.164 4.176 4.340 0.000 0.000 0.235 74 R C 2.026 178.311 176.300 -0.026 0.000 1.127 74 R CA 1.258 57.337 56.100 -0.034 0.000 0.968 74 R CB -0.407 29.869 30.300 -0.040 0.000 0.861 74 R HN 0.498 nan 8.270 nan 0.000 0.440 75 E N 0.551 120.738 120.200 -0.021 0.000 2.106 75 E HA -0.134 4.216 4.350 0.000 0.000 0.192 75 E C 1.357 177.950 176.600 -0.012 0.000 0.984 75 E CA 0.945 57.337 56.400 -0.013 0.000 0.806 75 E CB 0.075 29.770 29.700 -0.007 0.000 0.750 75 E HN 0.245 nan 8.360 nan 0.000 0.458 76 K N -0.672 119.719 120.400 -0.015 0.000 2.505 76 K HA 0.046 4.366 4.320 0.000 0.000 0.192 76 K C 0.743 177.331 176.600 -0.020 0.000 1.025 76 K CA 0.439 56.716 56.287 -0.015 0.000 1.086 76 K CB 0.628 33.117 32.500 -0.018 0.000 0.840 76 K HN 0.230 nan 8.250 nan 0.000 0.514 77 G N 1.141 109.929 108.800 -0.020 0.000 2.144 77 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 77 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 77 G C -0.030 174.857 174.900 -0.023 0.000 0.988 77 G CA -0.586 44.503 45.100 -0.020 0.000 0.659 77 G HN 0.132 nan 8.290 nan 0.000 0.522 78 I N 1.402 121.956 120.570 -0.027 0.000 2.396 78 I HA 0.276 4.446 4.170 0.000 0.000 0.289 78 I C 0.891 176.989 176.117 -0.032 0.000 1.056 78 I CA -0.123 61.159 61.300 -0.029 0.000 1.365 78 I CB 1.237 39.218 38.000 -0.032 0.000 1.407 78 I HN 0.061 nan 8.210 nan 0.000 0.509 79 E N 3.950 124.133 120.200 -0.029 0.000 2.476 79 E HA 0.194 4.544 4.350 0.000 0.000 0.199 79 E C 0.752 177.330 176.600 -0.036 0.000 1.021 79 E CA -0.071 56.310 56.400 -0.031 0.000 0.907 79 E CB 0.584 30.270 29.700 -0.023 0.000 0.974 79 E HN 0.671 nan 8.360 nan 0.000 0.489 80 A N 2.985 125.782 122.820 -0.038 0.000 2.406 80 A HA 0.325 4.645 4.320 0.000 0.000 0.243 80 A C -2.231 175.317 177.584 -0.061 0.000 1.082 80 A CA -0.954 51.055 52.037 -0.046 0.000 0.786 80 A CB -0.374 18.600 19.000 -0.044 0.000 1.029 80 A HN -0.142 nan 8.150 nan 0.000 0.495 81 P HA 0.338 nan 4.420 nan 0.000 0.268 81 P C -0.933 176.306 177.300 -0.102 0.000 1.205 81 P CA 0.506 63.549 63.100 -0.095 0.000 0.771 81 P CB 0.346 31.973 31.700 -0.122 0.000 0.858 82 I N 2.840 123.349 120.570 -0.102 0.000 2.466 82 I HA 0.329 4.499 4.170 0.000 0.000 0.289 82 I C -0.611 175.427 176.117 -0.130 0.000 1.026 82 I CA -1.023 60.212 61.300 -0.107 0.000 1.078 82 I CB 1.929 39.879 38.000 -0.083 0.000 1.249 82 I HN 0.142 nan 8.210 nan 0.000 0.429 83 L N 7.851 128.973 121.223 -0.168 0.000 2.307 83 L HA 0.560 4.900 4.340 0.000 0.000 0.284 83 L C -0.794 176.000 176.870 -0.127 0.000 1.023 83 L CA -0.383 54.333 54.840 -0.206 0.000 0.810 83 L CB 1.737 43.564 42.059 -0.387 0.000 1.231 83 L HN 0.318 nan 8.230 nan 0.000 0.423 84 V N 7.252 127.122 119.914 -0.073 0.000 2.368 84 V HA 0.142 4.262 4.120 0.000 0.000 0.266 84 V C 1.254 177.364 176.094 0.027 0.000 1.045 84 V CA -0.144 62.149 62.300 -0.011 0.000 0.899 84 V CB 0.961 32.800 31.823 0.026 0.000 1.006 84 V HN 0.849 nan 8.190 nan 0.000 0.470 85 L N 4.147 125.392 121.223 0.037 0.000 2.156 85 L HA 0.130 4.470 4.340 0.000 0.000 0.208 85 L C 1.738 178.683 176.870 0.126 0.000 1.095 85 L CA 1.281 56.179 54.840 0.097 0.000 0.770 85 L CB -0.371 41.721 42.059 0.056 0.000 0.914 85 L HN 0.763 nan 8.230 nan 0.000 0.439 86 G N -0.751 108.117 108.800 0.114 0.000 2.574 86 G HA2 0.581 4.541 3.960 0.000 0.000 0.248 86 G HA3 0.581 4.541 3.960 0.000 0.000 0.248 86 G C -0.409 174.593 174.900 0.171 0.000 1.422 86 G CA 0.044 45.215 45.100 0.117 0.000 1.051 86 G HN 0.218 nan 8.290 nan 0.000 0.560 87 A N -1.034 121.899 122.820 0.188 0.000 2.287 87 A HA 0.705 5.025 4.320 0.000 0.000 0.273 87 A C 0.523 178.217 177.584 0.183 0.000 1.091 87 A CA 0.550 52.719 52.037 0.220 0.000 0.817 87 A CB 0.460 19.620 19.000 0.266 0.000 1.069 87 A HN 1.920 nan 8.150 nan 0.000 0.492 88 S N -0.274 115.552 115.700 0.211 0.000 2.615 88 S HA 0.647 5.118 4.470 0.000 0.000 0.269 88 S C -0.899 173.979 174.600 0.465 0.000 1.161 88 S CA -1.063 57.308 58.200 0.285 0.000 0.817 88 S CB 0.964 64.323 63.200 0.265 0.000 1.131 88 S HN 0.765 nan 8.310 nan 0.000 0.467 89 R N 0.618 121.317 120.500 0.331 0.000 2.410 89 R HA 0.386 4.726 4.340 0.000 0.000 0.288 89 R C -2.074 174.279 176.300 0.089 0.000 1.051 89 R CA -2.045 54.186 56.100 0.219 0.000 1.021 89 R CB 0.199 30.556 30.300 0.095 0.000 1.032 89 R HN 0.424 nan 8.270 nan 0.000 0.481 90 P HA -0.161 nan 4.420 nan 0.000 0.220 90 P C 0.861 177.956 177.300 -0.340 0.000 1.148 90 P CA 1.201 63.774 63.100 -0.879 0.000 0.803 90 P CB 0.183 31.267 31.700 -1.028 0.000 0.782 91 A N -0.252 122.470 122.820 -0.162 0.000 2.015 91 A HA -0.151 4.169 4.320 0.000 0.000 0.219 91 A C 1.750 179.330 177.584 -0.007 0.000 1.163 91 A CA 1.558 53.561 52.037 -0.057 0.000 0.646 91 A CB -1.082 17.902 19.000 -0.027 0.000 0.806 91 A HN 0.063 nan 8.150 nan 0.000 0.448 92 D N -0.180 120.230 120.400 0.015 0.000 2.349 92 D HA 0.224 4.864 4.640 0.000 0.000 0.224 92 D C 1.924 178.246 176.300 0.037 0.000 1.029 92 D CA 0.796 54.825 54.000 0.049 0.000 0.879 92 D CB -0.003 40.851 40.800 0.089 0.000 0.906 92 D HN 0.414 nan 8.370 nan 0.000 0.528 93 A N 1.103 123.929 122.820 0.010 0.000 1.940 93 A HA -0.153 4.168 4.320 0.000 0.000 0.219 93 A C 2.311 179.765 177.584 -0.217 0.000 1.176 93 A CA 1.985 53.993 52.037 -0.049 0.000 0.631 93 A CB -0.476 18.489 19.000 -0.058 0.000 0.814 93 A HN 0.256 nan 8.150 nan 0.000 0.446 94 A N -0.590 122.145 122.820 -0.142 0.000 1.898 94 A HA 0.008 4.329 4.320 0.000 0.000 0.216 94 A C 2.134 179.712 177.584 -0.010 0.000 1.181 94 A CA 1.680 53.673 52.037 -0.073 0.000 0.620 94 A CB -0.580 18.543 19.000 0.205 0.000 0.819 94 A HN 0.788 nan 8.150 nan 0.000 0.442 95 L N -0.223 121.000 121.223 0.001 0.000 2.056 95 L HA -0.017 4.323 4.340 0.000 0.000 0.207 95 L C 2.590 179.433 176.870 -0.044 0.000 1.078 95 L CA 2.226 57.064 54.840 -0.003 0.000 0.749 95 L CB -0.795 41.273 42.059 0.016 0.000 0.901 95 L HN 0.315 nan 8.230 nan 0.000 0.433 96 A N -0.268 122.520 122.820 -0.053 0.000 1.902 96 A HA -0.094 4.226 4.320 0.000 0.000 0.217 96 A C 2.472 179.987 177.584 -0.114 0.000 1.181 96 A CA 1.878 53.873 52.037 -0.070 0.000 0.623 96 A CB -1.246 17.721 19.000 -0.056 0.000 0.818 96 A HN 0.601 nan 8.150 nan 0.000 0.443 97 A N -1.089 121.640 122.820 -0.152 0.000 1.902 97 A HA -0.231 4.089 4.320 0.000 0.000 0.217 97 A C 2.181 179.660 177.584 -0.174 0.000 1.181 97 A CA 1.779 53.736 52.037 -0.133 0.000 0.623 97 A CB -0.558 18.342 19.000 -0.168 0.000 0.818 97 A HN 0.634 nan 8.150 nan 0.000 0.443 98 Q N -1.326 118.342 119.800 -0.220 0.000 2.230 98 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 98 Q C 1.422 177.185 176.000 -0.395 0.000 0.963 98 Q CA 0.969 56.455 55.803 -0.529 0.000 0.866 98 Q CB 0.042 28.622 28.738 -0.262 0.000 0.931 98 Q HN 0.581 nan 8.270 nan 0.000 0.452 99 Q N -0.072 119.601 119.800 -0.211 0.000 2.360 99 Q HA 0.098 4.438 4.340 0.000 0.000 0.202 99 Q C -0.399 175.528 176.000 -0.121 0.000 0.915 99 Q CA 0.049 55.763 55.803 -0.147 0.000 0.943 99 Q CB 0.559 29.242 28.738 -0.092 0.000 1.064 99 Q HN 0.285 nan 8.270 nan 0.000 0.511 100 R N 0.304 120.728 120.500 -0.126 0.000 3.261 100 R HA -0.161 4.179 4.340 0.000 0.000 0.257 100 R C -0.852 175.419 176.300 -0.049 0.000 1.014 100 R CA 0.285 56.348 56.100 -0.062 0.000 0.681 100 R CB -2.014 28.253 30.300 -0.056 0.000 1.155 100 R HN 0.178 nan 8.270 nan 0.000 0.424 101 I N 0.798 121.334 120.570 -0.057 0.000 2.382 101 I HA 0.379 4.549 4.170 0.000 0.000 0.286 101 I C 0.760 176.841 176.117 -0.060 0.000 1.002 101 I CA -0.517 60.747 61.300 -0.059 0.000 1.135 101 I CB 1.779 39.744 38.000 -0.058 0.000 1.288 101 I HN 0.224 nan 8.210 nan 0.000 0.448 102 A N 7.776 130.564 122.820 -0.053 0.000 2.425 102 A HA 0.711 5.032 4.320 0.000 0.000 0.249 102 A C -0.452 177.101 177.584 -0.052 0.000 1.084 102 A CA -0.070 51.947 52.037 -0.034 0.000 0.781 102 A CB 0.359 19.359 19.000 0.001 0.000 1.019 102 A HN 0.702 nan 8.150 nan 0.000 0.490 103 L N 1.116 122.311 121.223 -0.046 0.000 2.342 103 L HA 0.464 4.804 4.340 0.000 0.000 0.271 103 L C 0.205 177.162 176.870 0.144 0.000 1.008 103 L CA -0.641 54.206 54.840 0.012 0.000 0.818 103 L CB 2.250 44.294 42.059 -0.024 0.000 1.296 103 L HN 0.641 nan 8.230 nan 0.000 0.427 104 T N 1.667 116.289 114.554 0.112 0.000 2.845 104 T HA 0.437 4.787 4.350 0.000 0.000 0.288 104 T C -0.619 174.067 174.700 -0.023 0.000 0.980 104 T CA -0.188 62.029 62.100 0.196 0.000 1.071 104 T CB 1.705 70.736 68.868 0.271 0.000 0.941 104 T HN 0.294 nan 8.240 nan 0.000 0.487 105 V N 5.287 125.171 119.914 -0.050 0.000 2.789 105 V HA 0.755 4.875 4.120 0.000 0.000 0.311 105 V C -1.104 174.871 176.094 -0.199 0.000 1.073 105 V CA -0.792 61.241 62.300 -0.444 0.000 0.921 105 V CB 1.570 33.024 31.823 -0.615 0.000 1.009 105 V HN 0.942 nan 8.190 nan 0.000 0.426 106 F N 3.176 122.975 119.950 -0.253 0.000 3.083 106 F HA 0.610 5.137 4.527 0.000 0.000 0.355 106 F C 0.112 175.850 175.800 -0.103 0.000 1.194 106 F CA -0.714 57.192 58.000 -0.157 0.000 1.027 106 F CB 0.067 38.978 39.000 -0.148 0.000 1.386 106 F HN 0.281 nan 8.300 nan 0.000 0.513 107 R N 0.598 120.862 120.500 -0.394 0.000 2.673 107 R HA 0.441 4.781 4.340 0.000 0.000 0.281 107 R C 0.775 177.013 176.300 -0.102 0.000 0.991 107 R CA 0.041 56.040 56.100 -0.169 0.000 0.896 107 R CB 2.089 32.285 30.300 -0.173 0.000 1.201 107 R HN 0.159 nan 8.270 nan 0.000 0.457 108 S N 0.108 115.791 115.700 -0.030 0.000 2.446 108 S HA -0.128 4.342 4.470 0.000 0.000 0.225 108 S C 1.206 175.826 174.600 0.034 0.000 1.016 108 S CA 1.264 59.461 58.200 -0.005 0.000 0.943 108 S CB -0.067 63.132 63.200 -0.003 0.000 0.786 108 S HN 0.752 nan 8.310 nan 0.000 0.508 109 D N -0.051 120.373 120.400 0.040 0.000 2.312 109 D HA -0.117 4.524 4.640 0.000 0.000 0.211 109 D C 1.436 177.778 176.300 0.070 0.000 0.964 109 D CA 0.323 54.351 54.000 0.046 0.000 0.877 109 D CB -0.882 39.940 40.800 0.037 0.000 0.924 109 D HN 0.669 nan 8.370 nan 0.000 0.515 110 W N 0.944 122.170 121.300 -0.123 0.000 2.407 110 W HA 0.115 4.776 4.660 0.000 0.000 0.305 110 W C 1.918 178.374 176.519 -0.106 0.000 1.196 110 W CA 0.813 58.075 57.345 -0.138 0.000 1.311 110 W CB -0.137 29.168 29.460 -0.257 0.000 1.135 110 W HN -0.099 nan 8.180 nan 0.000 0.514 111 L N 0.447 121.834 121.223 0.273 0.000 2.093 111 L HA -0.192 4.148 4.340 0.000 0.000 0.208 111 L C 2.404 179.354 176.870 0.134 0.000 1.085 111 L CA 1.566 56.514 54.840 0.181 0.000 0.755 111 L CB -0.761 41.343 42.059 0.076 0.000 0.904 111 L HN 0.033 nan 8.230 nan 0.000 0.435 112 E N -0.018 120.229 120.200 0.079 0.000 2.058 112 E HA -0.259 4.091 4.350 0.000 0.000 0.194 112 E C 2.079 178.696 176.600 0.027 0.000 0.997 112 E CA 1.558 57.994 56.400 0.061 0.000 0.801 112 E CB 0.047 29.766 29.700 0.032 0.000 0.746 112 E HN 0.530 nan 8.360 nan 0.000 0.450 113 E N 0.078 120.245 120.200 -0.055 0.000 2.072 113 E HA -0.135 4.215 4.350 0.000 0.000 0.190 113 E C 2.037 178.562 176.600 -0.126 0.000 0.982 113 E CA 0.804 57.134 56.400 -0.117 0.000 0.803 113 E CB -0.085 29.485 29.700 -0.216 0.000 0.755 113 E HN 0.209 nan 8.360 nan 0.000 0.453 114 A N 0.899 123.583 122.820 -0.225 0.000 1.969 114 A HA -0.142 4.178 4.320 0.000 0.000 0.218 114 A C 2.294 180.051 177.584 0.289 0.000 1.169 114 A CA 1.295 53.266 52.037 -0.110 0.000 0.635 114 A CB -0.359 18.432 19.000 -0.349 0.000 0.810 114 A HN 0.083 nan 8.150 nan 0.000 0.445 115 S N -0.505 115.409 115.700 0.356 0.000 2.382 115 S HA -0.024 4.446 4.470 0.000 0.000 0.228 115 S C 2.201 176.944 174.600 0.239 0.000 1.027 115 S CA 1.142 59.567 58.200 0.374 0.000 0.991 115 S CB -0.293 63.105 63.200 0.330 0.000 0.823 115 S HN 0.780 nan 8.310 nan 0.000 0.469 116 A N 0.566 123.469 122.820 0.138 0.000 2.016 116 A HA 0.178 4.498 4.320 0.000 0.000 0.217 116 A C 1.900 179.534 177.584 0.084 0.000 1.162 116 A CA 0.761 52.844 52.037 0.078 0.000 0.662 116 A CB -0.323 18.699 19.000 0.037 0.000 0.812 116 A HN 0.480 nan 8.150 nan 0.000 0.450 117 L N -2.544 118.746 121.223 0.111 0.000 2.416 117 L HA 0.169 4.509 4.340 0.000 0.000 0.216 117 L C 0.663 177.663 176.870 0.217 0.000 1.098 117 L CA 0.167 55.077 54.840 0.116 0.000 0.840 117 L CB -0.050 42.049 42.059 0.067 0.000 0.981 117 L HN 0.444 nan 8.230 nan 0.000 0.462 118 Y N -0.815 119.567 120.300 0.137 0.000 2.409 118 Y HA 0.400 4.950 4.550 0.000 0.000 0.339 118 Y C 0.330 176.369 175.900 0.233 0.000 1.033 118 Y CA -1.082 57.121 58.100 0.173 0.000 1.094 118 Y CB 1.949 40.548 38.460 0.232 0.000 1.210 118 Y HN -0.264 nan 8.280 nan 0.000 0.456 119 S N 3.356 118.736 115.700 -0.533 0.000 2.801 119 S HA 0.503 4.973 4.470 0.000 0.000 0.236 119 S C -0.389 173.898 174.600 -0.521 0.000 0.852 119 S CA 0.290 58.301 58.200 -0.316 0.000 1.089 119 S CB -1.063 62.033 63.200 -0.173 0.000 1.376 119 S HN 1.631 nan 8.310 nan 0.000 0.470 120 G N 2.607 110.718 108.800 -1.149 0.000 2.712 120 G HA2 -0.105 3.855 3.960 0.000 0.000 0.683 120 G HA3 -0.105 3.855 3.960 0.000 0.000 0.683 120 G C -2.299 172.149 174.900 -0.753 0.000 1.320 120 G CA -0.170 44.167 45.100 -1.273 0.000 0.847 120 G HN 0.267 nan 8.290 nan 0.000 0.553 121 P HA 0.285 nan 4.420 nan 0.000 0.257 121 P C 0.292 177.273 177.300 -0.531 0.000 1.241 121 P CA 0.238 62.897 63.100 -0.734 0.000 0.816 121 P CB 0.191 31.529 31.700 -0.602 0.000 1.150 122 F N 3.361 123.296 119.950 -0.025 0.000 2.399 122 F HA 0.378 4.905 4.527 0.000 0.000 0.342 122 F C -1.748 174.168 175.800 0.193 0.000 1.106 122 F CA -2.975 55.083 58.000 0.098 0.000 1.196 122 F CB -0.265 38.804 39.000 0.114 0.000 1.163 122 F HN -0.133 nan 8.300 nan 0.000 0.547 123 P HA 0.349 nan 4.420 nan 0.000 0.284 123 P C -0.717 176.566 177.300 -0.028 0.000 1.253 123 P CA -0.166 63.044 63.100 0.184 0.000 0.800 123 P CB 1.430 33.149 31.700 0.032 0.000 0.961 124 I N 3.202 123.717 120.570 -0.090 0.000 2.339 124 I HA 0.278 4.448 4.170 0.000 0.000 0.290 124 I C 0.352 176.135 176.117 -0.558 0.000 0.994 124 I CA -0.765 60.311 61.300 -0.373 0.000 1.191 124 I CB 0.673 38.344 38.000 -0.548 0.000 1.343 124 I HN 0.350 nan 8.210 nan 0.000 0.458 125 H N 5.718 124.599 119.070 -0.316 0.000 2.562 125 H HA 0.436 4.992 4.556 0.000 0.000 0.314 125 H C -0.982 174.179 175.328 -0.279 0.000 1.079 125 H CA 0.011 55.952 56.048 -0.178 0.000 1.349 125 H CB 0.865 30.612 29.762 -0.024 0.000 1.432 125 H HN 0.315 nan 8.280 nan 0.000 0.479 126 F N 1.520 121.562 119.950 0.153 0.000 2.492 126 F HA 0.301 4.829 4.527 0.000 0.000 0.327 126 F C 0.423 176.306 175.800 0.138 0.000 1.079 126 F CA -0.540 57.518 58.000 0.097 0.000 0.967 126 F CB 1.296 40.276 39.000 -0.034 0.000 1.169 126 F HN 0.521 nan 8.300 nan 0.000 0.472 127 H N 3.464 122.715 119.070 0.302 0.000 2.708 127 H HA 0.285 4.842 4.556 0.000 0.000 0.320 127 H C -0.632 174.858 175.328 0.270 0.000 0.991 127 H CA -0.793 55.434 56.048 0.299 0.000 1.243 127 H CB 2.118 32.081 29.762 0.335 0.000 1.446 127 H HN 0.460 nan 8.280 nan 0.000 0.502 131 D N 2.061 122.395 120.400 -0.111 0.000 2.313 131 D HA 0.388 5.029 4.640 0.000 0.000 0.239 131 D C 0.588 176.848 176.300 -0.068 0.000 1.142 131 D CA 0.278 54.217 54.000 -0.101 0.000 0.847 131 D CB 1.250 42.017 40.800 -0.056 0.000 1.082 131 D HN 0.717 nan 8.370 nan 0.000 0.480 132 T N 0.269 114.756 114.554 -0.112 0.000 3.132 132 T HA 0.451 4.801 4.350 0.000 0.000 0.274 132 T C 1.079 175.738 174.700 -0.067 0.000 1.011 132 T CA 0.123 62.145 62.100 -0.130 0.000 0.899 132 T CB 0.473 69.202 68.868 -0.233 0.000 1.089 132 T HN 0.457 nan 8.240 nan 0.000 0.543 133 G N 1.110 109.944 108.800 0.056 0.000 3.288 133 G HA2 -0.086 3.874 3.960 0.000 0.000 0.219 133 G HA3 -0.086 3.874 3.960 0.000 0.000 0.219 133 G C 0.456 175.534 174.900 0.297 0.000 0.944 133 G CA 0.190 45.431 45.100 0.234 0.000 0.854 133 G HN 0.339 nan 8.290 nan 0.000 0.632 134 M N 1.092 120.781 119.600 0.148 0.000 2.435 134 M HA 0.453 4.933 4.480 0.000 0.000 0.265 134 M C 1.950 178.299 176.300 0.082 0.000 1.104 134 M CA 2.187 57.568 55.300 0.135 0.000 1.140 134 M CB 0.094 32.748 32.600 0.090 0.000 1.372 134 M HN 1.290 nan 8.290 nan 0.000 0.456 135 G N 0.800 109.631 108.800 0.051 0.000 2.155 135 G HA2 -0.351 3.609 3.960 0.000 0.000 0.257 135 G HA3 -0.351 3.609 3.960 0.000 0.000 0.257 135 G C 0.911 175.796 174.900 -0.024 0.000 0.983 135 G CA 0.919 46.032 45.100 0.022 0.000 0.676 135 G HN 0.529 nan 8.290 nan 0.000 0.528 136 R N -0.915 119.553 120.500 -0.053 0.000 1.991 136 R HA 0.658 4.998 4.340 0.000 0.000 0.205 136 R C 0.950 177.126 176.300 -0.205 0.000 1.356 136 R CA 0.492 56.530 56.100 -0.103 0.000 1.066 136 R CB 0.008 30.255 30.300 -0.088 0.000 0.854 136 R HN 0.324 nan 8.270 nan 0.000 0.487 137 L N -0.586 120.453 121.223 -0.306 0.000 2.319 137 L HA 0.621 4.961 4.340 0.000 0.000 0.267 137 L C -0.474 176.121 176.870 -0.458 0.000 1.011 137 L CA -0.568 53.923 54.840 -0.583 0.000 0.818 137 L CB 2.224 43.778 42.059 -0.843 0.000 1.316 137 L HN 0.748 nan 8.230 nan 0.000 0.432 138 G N 0.349 108.868 108.800 -0.468 0.000 2.402 138 G HA2 0.072 4.032 3.960 0.000 0.000 0.666 138 G HA3 0.072 4.032 3.960 0.000 0.000 0.666 138 G C -1.728 173.167 174.900 -0.009 0.000 1.402 138 G CA -0.660 44.332 45.100 -0.180 0.000 0.920 138 G HN 0.455 nan 8.290 nan 0.000 0.651 139 V N 0.838 120.784 119.914 0.054 0.000 2.881 139 V HA 0.669 4.789 4.120 0.000 0.000 0.303 139 V C 1.008 177.167 176.094 0.108 0.000 1.070 139 V CA 0.565 62.922 62.300 0.096 0.000 1.074 139 V CB 1.416 33.303 31.823 0.106 0.000 1.012 139 V HN 0.834 nan 8.190 nan 0.000 0.482 140 K N 2.104 122.583 120.400 0.132 0.000 2.481 140 K HA 0.264 4.584 4.320 0.000 0.000 0.210 140 K C -0.694 176.051 176.600 0.243 0.000 1.161 140 K CA 0.132 56.524 56.287 0.175 0.000 1.023 140 K CB 0.594 33.162 32.500 0.114 0.000 0.971 140 K HN 0.945 nan 8.250 nan 0.000 0.577 141 D N -1.100 119.377 120.400 0.129 0.000 2.581 141 D HA 0.060 4.700 4.640 0.000 0.000 0.232 141 D C 0.480 176.467 176.300 -0.521 0.000 1.143 141 D CA -0.835 53.077 54.000 -0.147 0.000 0.881 141 D CB 1.535 42.260 40.800 -0.123 0.000 1.500 141 D HN -0.092 nan 8.370 nan 0.000 0.458 142 E N 0.271 119.745 120.200 -1.209 0.000 2.058 142 E HA -0.292 4.059 4.350 0.000 0.000 0.194 142 E C 1.218 177.507 176.600 -0.520 0.000 0.997 142 E CA 1.578 57.210 56.400 -1.281 0.000 0.801 142 E CB 0.114 28.938 29.700 -1.460 0.000 0.746 142 E HN 0.596 nan 8.360 nan 0.000 0.450 143 E N 0.163 120.147 120.200 -0.360 0.000 2.077 143 E HA -0.236 4.114 4.350 0.000 0.000 0.193 143 E C 1.953 178.476 176.600 -0.129 0.000 0.989 143 E CA 1.481 57.761 56.400 -0.199 0.000 0.800 143 E CB -0.058 29.553 29.700 -0.149 0.000 0.746 143 E HN 0.232 nan 8.360 nan 0.000 0.452 144 E N -0.053 120.080 120.200 -0.112 0.000 2.110 144 E HA -0.148 4.202 4.350 0.000 0.000 0.193 144 E C 1.846 178.426 176.600 -0.033 0.000 0.988 144 E CA 1.760 58.129 56.400 -0.052 0.000 0.804 144 E CB -0.264 29.422 29.700 -0.024 0.000 0.745 144 E HN 0.115 nan 8.360 nan 0.000 0.458 145 T N 0.509 115.045 114.554 -0.030 0.000 2.746 145 T HA -0.105 4.245 4.350 0.000 0.000 0.267 145 T C 1.616 176.320 174.700 0.007 0.000 1.039 145 T CA 1.531 63.651 62.100 0.033 0.000 1.142 145 T CB -0.130 68.834 68.868 0.159 0.000 0.866 145 T HN 0.184 nan 8.240 nan 0.000 0.444 146 K N 0.476 120.855 120.400 -0.035 0.000 2.155 146 K HA 0.075 4.395 4.320 0.000 0.000 0.203 146 K C 2.559 179.147 176.600 -0.020 0.000 1.052 146 K CA 0.546 56.816 56.287 -0.028 0.000 0.948 146 K CB -0.072 32.393 32.500 -0.059 0.000 0.728 146 K HN 0.146 nan 8.250 nan 0.000 0.448 147 R N 1.184 121.667 120.500 -0.029 0.000 2.073 147 R HA -0.062 4.278 4.340 0.000 0.000 0.234 147 R C 2.250 178.546 176.300 -0.006 0.000 1.134 147 R CA 1.156 57.246 56.100 -0.016 0.000 0.952 147 R CB -0.186 30.102 30.300 -0.021 0.000 0.850 147 R HN 0.126 nan 8.270 nan 0.000 0.433 148 I N 0.119 120.679 120.570 -0.017 0.000 2.163 148 I HA -0.290 3.880 4.170 0.000 0.000 0.243 148 I C 2.170 178.275 176.117 -0.021 0.000 1.085 148 I CA 1.192 62.471 61.300 -0.036 0.000 1.347 148 I CB -0.111 37.854 38.000 -0.058 0.000 1.044 148 I HN 0.060 nan 8.210 nan 0.000 0.408 149 V N 0.875 120.787 119.914 -0.003 0.000 2.407 149 V HA -0.291 3.829 4.120 0.000 0.000 0.248 149 V C 2.620 178.738 176.094 0.039 0.000 1.055 149 V CA 1.908 64.220 62.300 0.019 0.000 1.049 149 V CB -0.990 30.846 31.823 0.022 0.000 0.662 149 V HN 0.502 nan 8.190 nan 0.000 0.455 150 A N -0.226 122.612 122.820 0.030 0.000 1.898 150 A HA -0.123 4.197 4.320 0.000 0.000 0.216 150 A C 2.205 179.828 177.584 0.065 0.000 1.181 150 A CA 1.634 53.694 52.037 0.038 0.000 0.620 150 A CB -0.499 18.513 19.000 0.020 0.000 0.819 150 A HN 0.491 nan 8.150 nan 0.000 0.442 151 L N -0.537 120.730 121.223 0.074 0.000 2.083 151 L HA -0.156 4.184 4.340 0.000 0.000 0.209 151 L C 2.448 179.454 176.870 0.227 0.000 1.083 151 L CA 1.083 56.000 54.840 0.128 0.000 0.752 151 L CB -0.436 41.694 42.059 0.119 0.000 0.899 151 L HN 0.379 nan 8.230 nan 0.000 0.433 152 I N -0.489 120.198 120.570 0.195 0.000 2.315 152 I HA -0.251 3.919 4.170 0.000 0.000 0.248 152 I C 2.493 178.770 176.117 0.267 0.000 1.117 152 I CA 0.979 62.459 61.300 0.299 0.000 1.404 152 I CB -0.082 38.009 38.000 0.152 0.000 1.071 152 I HN 0.249 nan 8.210 nan 0.000 0.419 153 E N 1.380 121.675 120.200 0.158 0.000 2.077 153 E HA -0.224 4.126 4.350 0.000 0.000 0.193 153 E C 2.181 178.836 176.600 0.092 0.000 0.989 153 E CA 1.306 57.773 56.400 0.113 0.000 0.800 153 E CB -0.031 29.711 29.700 0.070 0.000 0.746 153 E HN 0.441 nan 8.360 nan 0.000 0.452 154 R N -1.086 119.464 120.500 0.084 0.000 2.236 154 R HA 0.017 4.357 4.340 0.000 0.000 0.208 154 R C 0.522 176.821 176.300 -0.002 0.000 1.036 154 R CA 0.598 56.716 56.100 0.030 0.000 1.001 154 R CB -0.523 29.786 30.300 0.014 0.000 0.896 154 R HN 0.183 nan 8.270 nan 0.000 0.464 155 H N 2.612 121.645 119.070 -0.062 0.000 2.620 155 H HA 0.155 4.711 4.556 0.000 0.000 0.313 155 H C -1.468 173.745 175.328 -0.192 0.000 1.075 155 H CA -2.126 53.780 56.048 -0.236 0.000 1.397 155 H CB 1.538 30.926 29.762 -0.624 0.000 1.446 155 H HN -0.112 nan 8.280 nan 0.000 0.493 156 P HA -0.158 nan 4.420 nan 0.000 0.222 156 P C 0.096 177.225 177.300 -0.286 0.000 1.147 156 P CA 1.500 64.427 63.100 -0.288 0.000 0.790 156 P CB 0.283 31.658 31.700 -0.541 0.000 0.780 157 H N -2.958 116.317 119.070 0.342 0.000 2.594 157 H HA 0.237 4.794 4.556 0.000 0.000 0.279 157 H C 0.054 175.633 175.328 0.419 0.000 1.042 157 H CA -0.499 55.739 56.048 0.316 0.000 1.177 157 H CB -0.055 29.924 29.762 0.362 0.000 1.524 157 H HN -0.005 nan 8.280 nan 0.000 0.537 158 F N 1.741 121.836 119.950 0.243 0.000 2.408 158 F HA 0.399 4.926 4.527 0.000 0.000 0.344 158 F C 0.107 176.033 175.800 0.210 0.000 1.112 158 F CA -1.534 56.617 58.000 0.252 0.000 1.096 158 F CB 1.136 40.323 39.000 0.312 0.000 1.129 158 F HN -0.249 nan 8.300 nan 0.000 0.486 159 V N 5.124 125.239 119.914 0.335 0.000 2.638 159 V HA 0.291 4.411 4.120 0.000 0.000 0.306 159 V C -0.703 175.562 176.094 0.285 0.000 1.052 159 V CA -0.902 61.535 62.300 0.227 0.000 0.885 159 V CB 2.349 34.209 31.823 0.061 0.000 0.999 159 V HN 0.467 nan 8.190 nan 0.000 0.424 160 L N 3.798 125.162 121.223 0.235 0.000 2.334 160 L HA 0.372 4.713 4.340 0.000 0.000 0.286 160 L C 1.233 178.168 176.870 0.109 0.000 1.108 160 L CA 0.727 55.676 54.840 0.180 0.000 0.875 160 L CB 0.370 42.499 42.059 0.115 0.000 1.246 160 L HN 0.867 nan 8.230 nan 0.000 0.439 161 E N 2.780 123.025 120.200 0.076 0.000 2.250 161 E HA 0.203 4.553 4.350 0.000 0.000 0.192 161 E C 0.525 176.963 176.600 -0.271 0.000 0.986 161 E CA 0.585 56.965 56.400 -0.033 0.000 0.849 161 E CB 0.378 30.093 29.700 0.025 0.000 0.797 161 E HN 0.767 nan 8.360 nan 0.000 0.482 162 G N 0.329 108.833 108.800 -0.493 0.000 2.600 162 G HA2 0.492 4.452 3.960 0.000 0.000 0.293 162 G HA3 0.492 4.452 3.960 0.000 0.000 0.293 162 G C -1.761 173.055 174.900 -0.140 0.000 1.408 162 G CA -0.553 44.300 45.100 -0.410 0.000 0.782 162 G HN 0.215 nan 8.290 nan 0.000 0.482 163 L N -1.111 120.129 121.223 0.028 0.000 2.506 163 L HA 0.951 5.291 4.340 0.000 0.000 0.257 163 L C -1.207 175.700 176.870 0.061 0.000 0.964 163 L CA -1.089 53.804 54.840 0.088 0.000 0.836 163 L CB 2.197 44.264 42.059 0.013 0.000 1.384 163 L HN 1.217 nan 8.230 nan 0.000 0.410 164 Y N -0.312 119.847 120.300 -0.235 0.000 2.853 164 Y HA 0.921 5.471 4.550 0.000 0.000 0.326 164 Y C -0.908 174.724 175.900 -0.447 0.000 1.384 164 Y CA -0.470 57.342 58.100 -0.480 0.000 1.077 164 Y CB 1.271 39.132 38.460 -0.998 0.000 1.395 164 Y HN 0.861 nan 8.280 nan 0.000 0.451 165 T N -0.848 113.309 114.554 -0.662 0.000 2.754 165 T HA 0.517 4.868 4.350 0.000 0.000 0.296 165 T C -2.474 171.943 174.700 -0.473 0.000 1.205 165 T CA -0.452 61.213 62.100 -0.725 0.000 1.009 165 T CB 1.372 69.633 68.868 -1.012 0.000 1.368 165 T HN 1.020 nan 8.240 nan 0.000 0.509 166 H N -0.086 118.640 119.070 -0.573 0.000 2.865 166 H HA 0.635 5.191 4.556 0.000 0.000 0.362 166 H C -1.538 173.549 175.328 -0.402 0.000 1.114 166 H CA -0.686 55.120 56.048 -0.404 0.000 1.208 166 H CB 0.638 30.317 29.762 -0.139 0.000 1.727 166 H HN 0.375 nan 8.280 nan 0.000 0.534 167 F N 2.425 122.155 119.950 -0.366 0.000 2.385 167 F HA 0.444 4.971 4.527 0.000 0.000 0.336 167 F C 1.322 177.038 175.800 -0.139 0.000 1.100 167 F CA 0.050 57.959 58.000 -0.151 0.000 1.116 167 F CB 1.443 40.488 39.000 0.075 0.000 1.166 167 F HN 0.746 nan 8.300 nan 0.000 0.511 168 A N 0.989 123.985 122.820 0.294 0.000 2.095 168 A HA 0.082 4.402 4.320 0.000 0.000 0.212 168 A C 1.254 178.977 177.584 0.232 0.000 1.162 168 A CA 1.157 53.336 52.037 0.236 0.000 0.753 168 A CB -0.533 18.649 19.000 0.304 0.000 0.840 168 A HN 0.743 nan 8.150 nan 0.000 0.468 169 T N -4.645 110.109 114.554 0.333 0.000 3.442 169 T HA 0.543 4.893 4.350 0.000 0.000 0.295 169 T C 1.034 175.862 174.700 0.215 0.000 1.007 169 T CA 0.559 62.809 62.100 0.249 0.000 0.962 169 T CB 0.281 69.315 68.868 0.277 0.000 1.187 169 T HN 0.371 nan 8.240 nan 0.000 0.490 170 A N 2.460 125.418 122.820 0.229 0.000 2.070 170 A HA -0.049 4.271 4.320 0.000 0.000 0.220 170 A C 2.056 179.614 177.584 -0.044 0.000 1.159 170 A CA 1.423 53.498 52.037 0.063 0.000 0.656 170 A CB -0.413 18.696 19.000 0.181 0.000 0.800 170 A HN 0.748 nan 8.150 nan 0.000 0.453 171 D N 0.111 120.531 120.400 0.034 0.000 2.340 171 D HA -0.026 4.615 4.640 0.000 0.000 0.220 171 D C -0.209 176.090 176.300 -0.002 0.000 1.039 171 D CA 0.044 54.051 54.000 0.011 0.000 0.866 171 D CB -0.233 40.605 40.800 0.063 0.000 0.913 171 D HN 0.485 nan 8.370 nan 0.000 0.523 172 E N 1.130 121.337 120.200 0.011 0.000 2.227 172 E HA 0.142 4.492 4.350 0.000 0.000 0.282 172 E C 1.289 177.885 176.600 -0.007 0.000 1.015 172 E CA -0.468 55.940 56.400 0.013 0.000 0.823 172 E CB 2.915 32.640 29.700 0.042 0.000 1.081 172 E HN -0.147 nan 8.360 nan 0.000 0.396 173 V N 2.547 122.454 119.914 -0.012 0.000 2.317 173 V HA -0.268 3.852 4.120 0.000 0.000 0.251 173 V C 1.340 177.437 176.094 0.006 0.000 1.065 173 V CA 1.521 63.811 62.300 -0.017 0.000 1.049 173 V CB -0.669 31.145 31.823 -0.014 0.000 0.651 173 V HN 0.739 nan 8.190 nan 0.000 0.450 174 N N 1.306 120.019 118.700 0.022 0.000 2.475 174 N HA -0.037 4.704 4.740 0.000 0.000 0.267 174 N C 0.816 176.367 175.510 0.068 0.000 1.169 174 N CA 0.772 53.847 53.050 0.042 0.000 0.947 174 N CB 1.228 39.742 38.487 0.044 0.000 1.061 174 N HN 0.496 nan 8.380 nan 0.000 0.466 175 T N 0.018 114.618 114.554 0.076 0.000 3.186 175 T HA 0.092 4.442 4.350 0.000 0.000 0.257 175 T C 0.711 175.514 174.700 0.171 0.000 1.029 175 T CA -0.348 61.821 62.100 0.115 0.000 0.916 175 T CB 0.231 69.134 68.868 0.059 0.000 1.041 175 T HN 0.332 nan 8.240 nan 0.000 0.562 176 D N 1.463 121.955 120.400 0.154 0.000 2.108 176 D HA -0.136 4.504 4.640 0.000 0.000 0.190 176 D C 1.397 177.847 176.300 0.250 0.000 0.995 176 D CA 1.364 55.464 54.000 0.166 0.000 0.834 176 D CB -0.424 40.459 40.800 0.139 0.000 0.967 176 D HN 0.433 nan 8.370 nan 0.000 0.446 177 Y N -0.079 120.313 120.300 0.153 0.000 2.242 177 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 177 Y C 2.167 178.220 175.900 0.256 0.000 1.137 177 Y CA 0.905 59.131 58.100 0.209 0.000 1.181 177 Y CB -0.571 37.989 38.460 0.168 0.000 0.989 177 Y HN -0.038 nan 8.280 nan 0.000 0.527 178 F N -0.011 119.996 119.950 0.095 0.000 2.095 178 F HA -0.265 4.262 4.527 0.000 0.000 0.298 178 F C 2.461 178.187 175.800 -0.122 0.000 1.104 178 F CA 2.155 60.092 58.000 -0.104 0.000 1.232 178 F CB -0.733 38.165 39.000 -0.171 0.000 0.987 178 F HN -0.094 nan 8.300 nan 0.000 0.475 179 S N -0.588 115.145 115.700 0.055 0.000 2.370 179 S HA -0.255 4.215 4.470 0.000 0.000 0.226 179 S C 1.737 176.320 174.600 -0.028 0.000 1.033 179 S CA 1.375 59.560 58.200 -0.024 0.000 1.011 179 S CB -0.912 62.316 63.200 0.047 0.000 0.852 179 S HN 0.663 nan 8.310 nan 0.000 0.457 180 Y N 2.305 122.542 120.300 -0.105 0.000 2.145 180 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 180 Y C 2.342 178.142 175.900 -0.168 0.000 1.145 180 Y CA 1.696 59.714 58.100 -0.137 0.000 1.148 180 Y CB -0.713 37.628 38.460 -0.199 0.000 0.981 180 Y HN 0.247 nan 8.280 nan 0.000 0.507 181 Q N -1.342 118.149 119.800 -0.515 0.000 2.050 181 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 181 Q C 2.159 178.045 176.000 -0.189 0.000 0.980 181 Q CA 1.969 57.510 55.803 -0.437 0.000 0.840 181 Q CB -0.648 28.031 28.738 -0.099 0.000 0.898 181 Q HN 0.683 nan 8.270 nan 0.000 0.424 182 Y N 1.398 121.545 120.300 -0.256 0.000 2.165 182 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 182 Y C 2.344 178.217 175.900 -0.045 0.000 1.155 182 Y CA 1.956 59.990 58.100 -0.111 0.000 1.164 182 Y CB -0.290 37.952 38.460 -0.364 0.000 0.978 182 Y HN 0.006 nan 8.280 nan 0.000 0.513 183 T N 0.751 115.284 114.554 -0.035 0.000 2.777 183 T HA -0.138 4.212 4.350 0.000 0.000 0.266 183 T C 2.014 176.600 174.700 -0.191 0.000 1.040 183 T CA 1.163 63.211 62.100 -0.087 0.000 1.141 183 T CB -0.182 68.655 68.868 -0.051 0.000 0.868 183 T HN 0.225 nan 8.240 nan 0.000 0.444 184 R N 0.080 120.391 120.500 -0.315 0.000 2.081 184 R HA -0.033 4.307 4.340 0.000 0.000 0.235 184 R C 2.195 178.362 176.300 -0.222 0.000 1.131 184 R CA 1.031 56.943 56.100 -0.313 0.000 0.960 184 R CB -0.774 29.211 30.300 -0.524 0.000 0.856 184 R HN 0.380 nan 8.270 nan 0.000 0.436 185 F N 1.622 121.336 119.950 -0.392 0.000 2.095 185 F HA -0.178 4.349 4.527 0.000 0.000 0.298 185 F C 2.093 177.642 175.800 -0.418 0.000 1.104 185 F CA 1.334 59.084 58.000 -0.416 0.000 1.232 185 F CB -0.625 38.127 39.000 -0.413 0.000 0.987 185 F HN -0.067 nan 8.300 nan 0.000 0.475 186 L N -0.785 120.198 121.223 -0.400 0.000 2.131 186 L HA -0.273 4.067 4.340 0.000 0.000 0.210 186 L C 2.737 179.395 176.870 -0.353 0.000 1.092 186 L CA 1.762 56.354 54.840 -0.413 0.000 0.759 186 L CB -0.982 40.926 42.059 -0.251 0.000 0.903 186 L HN 0.325 nan 8.230 nan 0.000 0.435 187 H N 0.021 118.844 119.070 -0.412 0.000 2.363 187 H HA -0.119 4.437 4.556 0.000 0.000 0.301 187 H C 2.333 177.203 175.328 -0.763 0.000 1.074 187 H CA 1.451 57.243 56.048 -0.426 0.000 1.354 187 H CB 0.202 29.772 29.762 -0.320 0.000 1.397 187 H HN 0.272 nan 8.280 nan 0.000 0.516 188 M N 0.427 119.423 119.600 -1.006 0.000 2.229 188 M HA -0.131 4.349 4.480 0.000 0.000 0.264 188 M C 2.495 178.191 176.300 -1.007 0.000 1.063 188 M CA 0.875 55.232 55.300 -1.572 0.000 1.114 188 M CB -0.021 31.948 32.600 -1.052 0.000 1.387 188 M HN 0.248 nan 8.290 nan 0.000 0.420 189 L N -0.009 120.753 121.223 -0.768 0.000 2.187 189 L HA -0.202 4.138 4.340 0.000 0.000 0.213 189 L C 2.081 178.723 176.870 -0.380 0.000 1.100 189 L CA 0.808 55.294 54.840 -0.590 0.000 0.765 189 L CB -0.637 41.010 42.059 -0.686 0.000 0.904 189 L HN 0.282 nan 8.230 nan 0.000 0.437 190 E N -0.989 118.968 120.200 -0.406 0.000 2.478 190 E HA -0.157 4.193 4.350 0.000 0.000 0.198 190 E C 1.706 178.290 176.600 -0.027 0.000 1.046 190 E CA 0.529 56.806 56.400 -0.205 0.000 0.870 190 E CB -0.097 29.490 29.700 -0.188 0.000 0.818 190 E HN 0.529 nan 8.360 nan 0.000 0.527 191 W N 0.539 121.719 121.300 -0.200 0.000 2.800 191 W HA 0.138 4.798 4.660 0.000 0.000 0.249 191 W C 0.466 176.917 176.519 -0.113 0.000 1.294 191 W CA -0.166 57.086 57.345 -0.155 0.000 1.402 191 W CB -0.444 28.921 29.460 -0.159 0.000 1.126 191 W HN -0.072 nan 8.180 nan 0.000 0.652 192 L N 2.779 124.046 121.223 0.073 0.000 2.276 192 L HA 0.165 4.505 4.340 0.000 0.000 0.286 192 L C -0.505 176.370 176.870 0.009 0.000 1.061 192 L CA -1.679 53.176 54.840 0.024 0.000 0.807 192 L CB 0.758 42.800 42.059 -0.027 0.000 1.177 192 L HN -0.347 nan 8.230 nan 0.000 0.429 193 P HA -0.098 nan 4.420 nan 0.000 0.215 193 P C 0.228 177.530 177.300 0.003 0.000 1.157 193 P CA 0.929 64.035 63.100 0.010 0.000 0.868 193 P CB 0.156 31.864 31.700 0.013 0.000 0.788 194 S N -1.891 113.811 115.700 0.003 0.000 2.599 194 S HA 0.581 5.051 4.470 0.000 0.000 0.287 194 S C -0.511 174.083 174.600 -0.009 0.000 1.105 194 S CA -1.064 57.137 58.200 0.001 0.000 0.899 194 S CB 2.457 65.665 63.200 0.013 0.000 1.100 194 S HN -0.080 nan 8.310 nan 0.000 0.482 195 R N 1.303 121.796 120.500 -0.012 0.000 2.265 195 R HA 0.530 4.870 4.340 0.000 0.000 0.314 195 R C -2.546 173.752 176.300 -0.003 0.000 1.053 195 R CA -1.513 54.573 56.100 -0.023 0.000 0.931 195 R CB 0.114 30.401 30.300 -0.023 0.000 1.024 195 R HN 0.488 nan 8.270 nan 0.000 0.457 196 P HA 0.111 nan 4.420 nan 0.000 0.272 196 P C -2.135 175.176 177.300 0.017 0.000 1.230 196 P CA -1.257 61.845 63.100 0.003 0.000 0.788 196 P CB 0.398 32.087 31.700 -0.018 0.000 0.949 197 P HA -0.093 nan 4.420 nan 0.000 0.217 197 P C -0.017 177.322 177.300 0.064 0.000 1.148 197 P CA 1.457 64.582 63.100 0.042 0.000 0.828 197 P CB 0.196 31.915 31.700 0.031 0.000 0.783 198 L N -0.423 120.832 121.223 0.054 0.000 2.333 198 L HA 0.401 4.741 4.340 0.000 0.000 0.280 198 L C -0.508 176.483 176.870 0.201 0.000 1.004 198 L CA -0.893 54.030 54.840 0.139 0.000 0.820 198 L CB 2.601 44.744 42.059 0.141 0.000 1.247 198 L HN -0.383 nan 8.230 nan 0.000 0.416 199 V N 2.550 122.609 119.914 0.242 0.000 2.444 199 V HA 0.498 4.618 4.120 0.000 0.000 0.294 199 V C -0.814 175.465 176.094 0.308 0.000 1.022 199 V CA -0.614 61.775 62.300 0.149 0.000 0.850 199 V CB 1.532 33.308 31.823 -0.077 0.000 0.992 199 V HN 0.905 nan 8.190 nan 0.000 0.426 200 H N 1.454 120.625 119.070 0.169 0.000 2.980 200 H HA 0.744 5.300 4.556 0.000 0.000 0.367 200 H C 0.267 175.650 175.328 0.092 0.000 1.206 200 H CA -0.385 55.779 56.048 0.192 0.000 1.126 200 H CB 1.746 31.591 29.762 0.138 0.000 1.838 200 H HN 0.624 nan 8.280 nan 0.000 0.552 201 C N -0.644 118.774 119.300 0.197 0.000 4.673 201 C HA 0.762 5.222 4.460 0.000 0.000 0.528 201 C C 0.905 175.978 174.990 0.138 0.000 1.406 201 C CA 0.216 59.171 59.018 -0.105 0.000 2.438 201 C CB -0.476 27.070 27.740 -0.322 0.000 3.494 201 C HN 1.019 nan 8.230 nan 0.000 0.537 202 A N 3.498 126.566 122.820 0.415 0.000 2.363 202 A HA 0.629 4.949 4.320 0.000 0.000 0.270 202 A C 0.295 178.124 177.584 0.407 0.000 1.121 202 A CA 0.196 52.534 52.037 0.501 0.000 0.800 202 A CB 0.289 19.575 19.000 0.476 0.000 1.052 202 A HN 0.801 nan 8.150 nan 0.000 0.493 203 N N 1.344 120.299 118.700 0.425 0.000 2.717 203 N HA 0.277 5.017 4.740 0.000 0.000 0.314 203 N C 0.892 176.614 175.510 0.353 0.000 1.324 203 N CA -0.057 53.225 53.050 0.386 0.000 0.902 203 N CB -0.350 38.379 38.487 0.404 0.000 1.126 203 N HN 0.276 nan 8.380 nan 0.000 0.579 204 S N -0.502 115.382 115.700 0.307 0.000 2.353 204 S HA -0.106 4.364 4.470 0.000 0.000 0.222 204 S C 1.903 176.626 174.600 0.205 0.000 1.035 204 S CA 1.622 59.992 58.200 0.284 0.000 1.025 204 S CB -0.906 62.324 63.200 0.050 0.000 0.902 204 S HN 0.722 nan 8.310 nan 0.000 0.440 205 A N 1.646 124.553 122.820 0.144 0.000 1.865 205 A HA 0.043 4.363 4.320 0.000 0.000 0.217 205 A C 2.389 179.957 177.584 -0.026 0.000 1.191 205 A CA 1.922 53.979 52.037 0.034 0.000 0.623 205 A CB -1.285 17.736 19.000 0.034 0.000 0.826 205 A HN 0.536 nan 8.150 nan 0.000 0.444 206 A N 0.175 123.058 122.820 0.105 0.000 1.940 206 A HA -0.113 4.207 4.320 0.000 0.000 0.219 206 A C 2.481 180.155 177.584 0.149 0.000 1.176 206 A CA 2.515 54.644 52.037 0.153 0.000 0.631 206 A CB -0.926 18.394 19.000 0.533 0.000 0.814 206 A HN 1.023 nan 8.150 nan 0.000 0.446 207 S N -0.614 115.196 115.700 0.184 0.000 2.436 207 S HA 0.101 4.571 4.470 0.000 0.000 0.228 207 S C 1.708 176.325 174.600 0.028 0.000 1.014 207 S CA 0.990 59.275 58.200 0.142 0.000 0.950 207 S CB -0.424 62.879 63.200 0.171 0.000 0.784 207 S HN 0.427 nan 8.310 nan 0.000 0.504 208 L N 0.195 121.409 121.223 -0.016 0.000 2.341 208 L HA 0.206 4.546 4.340 0.000 0.000 0.214 208 L C 3.002 179.740 176.870 -0.221 0.000 1.115 208 L CA 0.563 55.348 54.840 -0.091 0.000 0.820 208 L CB -0.160 41.844 42.059 -0.091 0.000 0.944 208 L HN 0.264 nan 8.230 nan 0.000 0.452 209 R N -0.555 119.711 120.500 -0.390 0.000 2.128 209 R HA 0.093 4.433 4.340 0.000 0.000 0.211 209 R C -0.118 175.622 176.300 -0.933 0.000 1.067 209 R CA 0.671 56.293 56.100 -0.797 0.000 1.010 209 R CB 0.395 29.942 30.300 -1.254 0.000 0.922 209 R HN 0.132 nan 8.270 nan 0.000 0.457 210 F N 1.003 120.907 119.950 -0.076 0.000 2.584 210 F HA 0.335 4.862 4.527 -0.000 0.000 0.328 210 F C -1.821 173.982 175.800 0.004 0.000 1.407 210 F CA -2.663 55.305 58.000 -0.052 0.000 1.145 210 F CB 1.307 40.264 39.000 -0.071 0.000 1.440 210 F HN -0.138 nan 8.300 nan 0.000 0.580 211 P HA -0.154 nan 4.420 nan 0.000 0.228 211 P C 0.832 178.176 177.300 0.073 0.000 1.151 211 P CA 1.392 64.535 63.100 0.073 0.000 0.770 211 P CB 0.236 31.951 31.700 0.025 0.000 0.786 212 D N -0.684 119.762 120.400 0.076 0.000 2.354 212 D HA -0.050 4.590 4.640 0.000 0.000 0.209 212 D C 0.858 177.159 176.300 0.002 0.000 1.015 212 D CA 0.271 54.290 54.000 0.032 0.000 0.867 212 D CB -0.103 40.710 40.800 0.022 0.000 0.933 212 D HN 0.121 nan 8.370 nan 0.000 0.520 213 R N 1.233 121.762 120.500 0.048 0.000 2.791 213 R HA 0.161 4.502 4.340 0.000 0.000 0.357 213 R C 0.852 177.230 176.300 0.129 0.000 1.173 213 R CA 0.081 56.183 56.100 0.003 0.000 1.060 213 R CB -0.393 29.859 30.300 -0.081 0.000 1.406 213 R HN 0.211 nan 8.270 nan 0.000 0.580 214 T N -3.242 111.380 114.554 0.113 0.000 3.054 214 T HA 0.220 4.570 4.350 0.000 0.000 0.255 214 T C 0.633 175.580 174.700 0.410 0.000 1.035 214 T CA -0.284 61.999 62.100 0.306 0.000 0.941 214 T CB -0.298 68.723 68.868 0.255 0.000 1.026 214 T HN 0.127 nan 8.240 nan 0.000 0.533 215 F N 2.378 122.472 119.950 0.240 0.000 2.183 215 F HA -0.327 4.200 4.527 0.000 0.000 0.318 215 F C 1.190 177.090 175.800 0.167 0.000 0.287 215 F CA 1.682 59.803 58.000 0.201 0.000 0.912 215 F CB -1.399 37.748 39.000 0.244 0.000 4.135 215 F HN 0.410 nan 8.300 nan 0.000 0.137 216 N N 0.385 119.330 118.700 0.408 0.000 2.205 216 N HA 0.361 5.101 4.740 0.000 0.000 0.201 216 N C -0.322 175.359 175.510 0.284 0.000 1.128 216 N CA 0.478 53.694 53.050 0.277 0.000 0.867 216 N CB 0.990 39.633 38.487 0.260 0.000 0.996 216 N HN 0.593 nan 8.380 nan 0.000 0.503 217 M N 0.364 120.143 119.600 0.297 0.000 2.365 217 M HA 0.421 4.901 4.480 0.000 0.000 0.287 217 M C -2.079 174.348 176.300 0.213 0.000 1.154 217 M CA -0.755 54.672 55.300 0.212 0.000 0.941 217 M CB 2.262 34.911 32.600 0.082 0.000 1.704 217 M HN -0.220 nan 8.290 nan 0.000 0.479 218 V N 4.013 124.013 119.914 0.144 0.000 2.715 218 V HA 0.606 4.726 4.120 0.000 0.000 0.310 218 V C -0.594 175.577 176.094 0.128 0.000 1.054 218 V CA -0.687 61.714 62.300 0.168 0.000 0.928 218 V CB 2.328 34.229 31.823 0.131 0.000 1.007 218 V HN 0.805 nan 8.190 nan 0.000 0.437 219 R N 3.804 124.416 120.500 0.188 0.000 2.471 219 R HA 0.334 4.674 4.340 0.000 0.000 0.292 219 R C -1.148 175.311 176.300 0.266 0.000 1.192 219 R CA -0.381 55.818 56.100 0.164 0.000 1.257 219 R CB 0.683 31.071 30.300 0.147 0.000 1.130 219 R HN 0.506 nan 8.270 nan 0.000 0.558 220 F N 2.132 122.102 119.950 0.033 0.000 2.438 220 F HA 0.320 4.847 4.527 0.000 0.000 0.360 220 F C 0.776 176.552 175.800 -0.041 0.000 1.118 220 F CA -0.093 57.909 58.000 0.004 0.000 1.164 220 F CB 0.788 39.763 39.000 -0.041 0.000 1.131 220 F HN 0.502 nan 8.300 nan 0.000 0.527 221 G N 4.888 113.550 108.800 -0.230 0.000 2.887 221 G HA2 0.019 3.979 3.960 0.000 0.000 0.210 221 G HA3 0.019 3.979 3.960 0.000 0.000 0.210 221 G C 1.073 175.658 174.900 -0.524 0.000 1.964 221 G CA 0.134 45.058 45.100 -0.293 0.000 0.738 221 G HN 0.548 nan 8.290 nan 0.000 0.790 222 I N 1.945 122.374 120.570 -0.234 0.000 2.182 222 I HA -0.291 3.880 4.170 0.000 0.000 0.248 222 I C 2.874 178.784 176.117 -0.346 0.000 1.073 222 I CA 2.193 63.346 61.300 -0.245 0.000 1.335 222 I CB -0.256 37.456 38.000 -0.481 0.000 1.031 222 I HN 0.281 nan 8.210 nan 0.000 0.420 223 A N -0.530 121.955 122.820 -0.558 0.000 2.067 223 A HA -0.226 4.094 4.320 0.000 0.000 0.219 223 A C 2.396 179.600 177.584 -0.633 0.000 1.158 223 A CA 1.652 53.371 52.037 -0.530 0.000 0.661 223 A CB -0.814 17.948 19.000 -0.398 0.000 0.801 223 A HN 0.641 nan 8.150 nan 0.000 0.452 224 M N -1.439 117.500 119.600 -1.102 0.000 2.213 224 M HA -0.157 4.323 4.480 0.000 0.000 0.263 224 M C 0.984 176.877 176.300 -0.678 0.000 1.062 224 M CA 1.670 56.497 55.300 -0.788 0.000 1.105 224 M CB -0.206 31.803 32.600 -0.984 0.000 1.385 224 M HN 0.465 nan 8.290 nan 0.000 0.417 225 Y N 0.105 120.174 120.300 -0.385 0.000 2.490 225 Y HA 0.345 4.895 4.550 0.000 0.000 0.281 225 Y C 1.554 177.382 175.900 -0.120 0.000 1.174 225 Y CA 0.386 58.294 58.100 -0.320 0.000 1.295 225 Y CB -0.439 37.696 38.460 -0.541 0.000 1.062 225 Y HN 0.486 nan 8.280 nan 0.000 0.522 226 G N 0.590 109.371 108.800 -0.032 0.000 2.147 226 G HA2 -0.279 3.682 3.960 0.000 0.000 0.244 226 G HA3 -0.279 3.682 3.960 0.000 0.000 0.244 226 G C -0.289 174.618 174.900 0.012 0.000 1.005 226 G CA -0.067 45.047 45.100 0.024 0.000 0.713 226 G HN 0.293 nan 8.290 nan 0.000 0.515 227 L N 0.462 121.664 121.223 -0.035 0.000 2.322 227 L HA 0.749 5.090 4.340 0.000 0.000 0.281 227 L C 0.919 177.726 176.870 -0.105 0.000 1.014 227 L CA -0.693 54.111 54.840 -0.059 0.000 0.815 227 L CB 1.883 43.891 42.059 -0.085 0.000 1.247 227 L HN 0.284 nan 8.230 nan 0.000 0.421 228 A N 4.568 127.345 122.820 -0.071 0.000 2.488 228 A HA 0.317 4.637 4.320 0.000 0.000 0.249 228 A C -1.630 175.920 177.584 -0.058 0.000 1.083 228 A CA -0.968 51.029 52.037 -0.066 0.000 0.768 228 A CB 0.018 18.994 19.000 -0.041 0.000 1.017 228 A HN 0.628 nan 8.150 nan 0.000 0.496 229 P HA -0.110 nan 4.420 nan 0.000 0.217 229 P C 0.437 177.816 177.300 0.131 0.000 1.148 229 P CA 2.042 65.179 63.100 0.063 0.000 0.828 229 P CB 0.126 31.869 31.700 0.072 0.000 0.783 230 S N -5.515 110.219 115.700 0.057 0.000 2.588 230 S HA 0.444 4.914 4.470 0.000 0.000 0.269 230 S C -2.617 171.994 174.600 0.018 0.000 1.157 230 S CA -1.288 56.946 58.200 0.057 0.000 0.824 230 S CB 1.359 64.588 63.200 0.049 0.000 1.126 230 S HN -0.286 nan 8.310 nan 0.000 0.464 231 P HA 0.130 nan 4.420 nan 0.000 0.216 231 P C 1.652 178.948 177.300 -0.006 0.000 1.153 231 P CA 1.775 64.878 63.100 0.005 0.000 0.844 231 P CB -0.470 31.235 31.700 0.008 0.000 0.787 232 G N -0.335 108.461 108.800 -0.007 0.000 2.443 232 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 232 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 232 G C 1.460 176.341 174.900 -0.031 0.000 1.131 232 G CA 0.091 45.182 45.100 -0.016 0.000 0.775 232 G HN 0.291 nan 8.290 nan 0.000 0.547 233 I N -0.635 119.912 120.570 -0.038 0.000 3.428 233 I HA 0.133 4.303 4.170 0.000 0.000 0.286 233 I C 2.465 178.538 176.117 -0.073 0.000 1.287 233 I CA 0.221 61.481 61.300 -0.067 0.000 1.396 233 I CB 0.001 37.957 38.000 -0.075 0.000 1.062 233 I HN 0.066 nan 8.210 nan 0.000 0.471 234 K N 1.506 121.875 120.400 -0.052 0.000 2.034 234 K HA -0.175 4.145 4.320 0.000 0.000 0.214 234 K C -0.699 175.867 176.600 -0.058 0.000 1.051 234 K CA 2.171 58.427 56.287 -0.052 0.000 0.931 234 K CB -0.985 31.497 32.500 -0.030 0.000 0.715 234 K HN 0.344 nan 8.250 nan 0.000 0.446 235 P HA -0.081 nan 4.420 nan 0.000 0.233 235 P C 0.684 177.947 177.300 -0.062 0.000 1.167 235 P CA 1.045 64.118 63.100 -0.046 0.000 0.770 235 P CB 0.040 31.721 31.700 -0.033 0.000 0.837 236 L N -1.568 119.605 121.223 -0.083 0.000 2.599 236 L HA 0.069 4.410 4.340 0.000 0.000 0.230 236 L C 0.657 177.445 176.870 -0.137 0.000 1.141 236 L CA -0.315 54.460 54.840 -0.109 0.000 0.877 236 L CB -0.551 41.428 42.059 -0.134 0.000 1.009 236 L HN -0.068 nan 8.230 nan 0.000 0.447 237 L N 1.988 123.130 121.223 -0.135 0.000 2.410 237 L HA 0.121 4.461 4.340 0.000 0.000 0.273 237 L C -0.640 176.132 176.870 -0.163 0.000 1.152 237 L CA -1.284 53.445 54.840 -0.184 0.000 0.855 237 L CB 0.128 42.067 42.059 -0.200 0.000 1.129 237 L HN -0.107 nan 8.230 nan 0.000 0.463 238 P HA -0.127 nan 4.420 nan 0.000 0.217 238 P C -0.555 176.765 177.300 0.034 0.000 1.150 238 P CA 1.380 64.441 63.100 -0.064 0.000 0.832 238 P CB 0.089 31.781 31.700 -0.014 0.000 0.787 239 Y N -2.267 118.020 120.300 -0.020 0.000 2.581 239 Y HA 0.776 5.326 4.550 0.000 0.000 0.345 239 Y C -2.955 172.945 175.900 0.001 0.000 1.036 239 Y CA -3.751 54.343 58.100 -0.010 0.000 1.042 239 Y CB -0.502 37.951 38.460 -0.013 0.000 1.289 239 Y HN -0.305 nan 8.280 nan 0.000 0.471 240 P HA 0.248 nan 4.420 nan 0.000 0.276 240 P C -0.847 176.559 177.300 0.177 0.000 1.235 240 P CA -0.005 63.163 63.100 0.113 0.000 0.772 240 P CB 1.297 33.056 31.700 0.098 0.000 0.871 241 L N 3.393 124.661 121.223 0.075 0.000 2.350 241 L HA 0.326 4.666 4.340 0.000 0.000 0.275 241 L C 0.949 177.874 176.870 0.091 0.000 1.099 241 L CA -0.410 54.486 54.840 0.093 0.000 0.808 241 L CB 0.595 42.662 42.059 0.013 0.000 1.149 241 L HN 0.267 nan 8.230 nan 0.000 0.442 242 K N 2.621 123.085 120.400 0.106 0.000 2.367 242 K HA 0.242 4.562 4.320 0.000 0.000 0.263 242 K C -0.591 176.067 176.600 0.096 0.000 1.000 242 K CA -0.485 55.858 56.287 0.093 0.000 0.891 242 K CB 1.511 34.069 32.500 0.096 0.000 1.117 242 K HN 0.427 nan 8.250 nan 0.000 0.443 243 E N 1.761 122.018 120.200 0.096 0.000 2.366 243 E HA -0.001 4.349 4.350 0.000 0.000 0.266 243 E C 0.295 176.992 176.600 0.163 0.000 1.015 243 E CA -0.074 56.404 56.400 0.129 0.000 0.906 243 E CB 0.810 30.578 29.700 0.115 0.000 0.979 243 E HN 0.746 nan 8.360 nan 0.000 0.443 244 A N 5.236 128.204 122.820 0.247 0.000 2.115 244 A HA 0.079 4.399 4.320 0.000 0.000 0.211 244 A C 0.199 177.981 177.584 0.330 0.000 1.169 244 A CA -0.058 52.152 52.037 0.289 0.000 0.787 244 A CB 0.263 19.474 19.000 0.351 0.000 0.858 244 A HN 0.595 nan 8.150 nan 0.000 0.474 245 F N 1.729 121.781 119.950 0.171 0.000 2.408 245 F HA 0.517 5.044 4.527 0.000 0.000 0.344 245 F C 0.320 176.098 175.800 -0.037 0.000 1.112 245 F CA -0.260 57.751 58.000 0.019 0.000 1.096 245 F CB 1.399 40.334 39.000 -0.107 0.000 1.129 245 F HN 0.097 nan 8.300 nan 0.000 0.486 246 S N 5.946 121.413 115.700 -0.387 0.000 2.595 246 S HA 0.818 5.288 4.470 0.000 0.000 0.281 246 S C -1.711 172.451 174.600 -0.730 0.000 1.117 246 S CA -0.880 57.097 58.200 -0.371 0.000 0.873 246 S CB 2.174 65.263 63.200 -0.186 0.000 1.108 246 S HN 0.696 nan 8.310 nan 0.000 0.477 247 L N 1.609 122.341 121.223 -0.818 0.000 2.438 247 L HA 0.737 5.077 4.340 0.000 0.000 0.270 247 L C -1.607 174.590 176.870 -1.123 0.000 0.972 247 L CA -0.053 54.310 54.840 -0.795 0.000 0.831 247 L CB 1.437 43.270 42.059 -0.376 0.000 1.273 247 L HN 1.028 nan 8.230 nan 0.000 0.405 248 H N 1.766 120.299 119.070 -0.895 0.000 2.907 248 H HA 0.934 5.490 4.556 0.000 0.000 0.361 248 H C -0.805 173.875 175.328 -1.080 0.000 1.194 248 H CA -0.576 54.842 56.048 -1.050 0.000 1.152 248 H CB 2.165 31.100 29.762 -1.379 0.000 1.867 248 H HN 0.634 nan 8.280 nan 0.000 0.561 249 S N -0.497 114.846 115.700 -0.593 0.000 2.800 249 S HA 0.692 5.162 4.470 0.000 0.000 0.293 249 S C -1.600 172.997 174.600 -0.004 0.000 1.209 249 S CA -0.844 57.207 58.200 -0.249 0.000 0.884 249 S CB 1.287 64.356 63.200 -0.219 0.000 1.244 249 S HN 0.598 nan 8.310 nan 0.000 0.540 250 R N 0.504 121.051 120.500 0.079 0.000 2.643 250 R HA 0.452 4.792 4.340 0.000 0.000 0.269 250 R C -1.408 174.927 176.300 0.058 0.000 1.037 250 R CA -0.759 55.403 56.100 0.103 0.000 0.894 250 R CB 1.200 31.609 30.300 0.182 0.000 1.238 250 R HN 0.519 nan 8.270 nan 0.000 0.459 251 L N 2.489 123.739 121.223 0.045 0.000 2.462 251 L HA 0.055 4.395 4.340 0.000 0.000 0.272 251 L C 1.480 178.391 176.870 0.068 0.000 1.166 251 L CA -0.089 54.778 54.840 0.044 0.000 0.880 251 L CB 0.834 42.914 42.059 0.035 0.000 1.142 251 L HN 0.607 nan 8.230 nan 0.000 0.473 252 V N -1.236 118.728 119.914 0.083 0.000 3.661 252 V HA 0.275 4.395 4.120 0.000 0.000 0.271 252 V C 0.031 176.222 176.094 0.162 0.000 1.315 252 V CA 0.139 62.495 62.300 0.095 0.000 1.072 252 V CB -0.162 31.703 31.823 0.071 0.000 0.830 252 V HN 0.818 nan 8.190 nan 0.000 0.443 253 H N -0.561 118.526 119.070 0.029 0.000 3.086 253 H HA 0.772 5.328 4.556 0.000 0.000 0.353 253 H C -1.714 173.649 175.328 0.057 0.000 1.134 253 H CA -0.658 55.413 56.048 0.038 0.000 1.248 253 H CB 2.139 31.917 29.762 0.028 0.000 1.878 253 H HN 0.007 nan 8.280 nan 0.000 0.527 254 V N 5.296 125.135 119.914 -0.125 0.000 2.709 254 V HA 0.567 4.687 4.120 0.000 0.000 0.308 254 V C -0.802 175.192 176.094 -0.165 0.000 1.062 254 V CA -0.803 61.451 62.300 -0.076 0.000 0.901 254 V CB 1.930 33.799 31.823 0.076 0.000 1.003 254 V HN 0.880 nan 8.190 nan 0.000 0.425 255 K N 2.331 122.703 120.400 -0.048 0.000 2.597 255 K HA 0.615 4.935 4.320 0.000 0.000 0.282 255 K C -1.543 174.888 176.600 -0.282 0.000 0.975 255 K CA -1.111 55.106 56.287 -0.117 0.000 0.867 255 K CB 2.571 34.905 32.500 -0.277 0.000 1.465 255 K HN 0.433 nan 8.250 nan 0.000 0.417 256 K N 2.951 122.963 120.400 -0.647 0.000 2.235 256 K HA 0.361 4.681 4.320 0.000 0.000 0.266 256 K C -0.974 175.338 176.600 -0.480 0.000 0.980 256 K CA -0.669 55.023 56.287 -0.990 0.000 0.849 256 K CB 0.828 32.426 32.500 -1.504 0.000 1.098 256 K HN 0.641 nan 8.250 nan 0.000 0.445 257 L N 2.930 123.942 121.223 -0.352 0.000 2.375 257 L HA 0.339 4.680 4.340 0.000 0.000 0.268 257 L C 0.212 176.979 176.870 -0.173 0.000 1.058 257 L CA -1.049 53.677 54.840 -0.189 0.000 0.803 257 L CB 1.579 43.583 42.059 -0.092 0.000 1.212 257 L HN 0.551 nan 8.230 nan 0.000 0.451 258 Q N 1.639 121.371 119.800 -0.114 0.000 2.257 258 Q HA 0.406 4.746 4.340 0.000 0.000 0.262 258 Q C -2.335 173.625 176.000 -0.066 0.000 0.997 258 Q CA -2.224 53.524 55.803 -0.092 0.000 0.873 258 Q CB 1.407 30.100 28.738 -0.075 0.000 1.312 258 Q HN 0.249 nan 8.270 nan 0.000 0.450 259 P HA -0.054 nan 4.420 nan 0.000 0.260 259 P C 0.551 177.821 177.300 -0.049 0.000 1.172 259 P CA 1.242 64.312 63.100 -0.051 0.000 0.760 259 P CB 0.298 31.973 31.700 -0.042 0.000 0.773 260 G N 2.182 110.948 108.800 -0.058 0.000 2.232 260 G HA2 -0.183 3.778 3.960 0.000 0.000 0.226 260 G HA3 -0.183 3.778 3.960 0.000 0.000 0.226 260 G C -0.029 174.844 174.900 -0.044 0.000 0.996 260 G CA -0.392 44.677 45.100 -0.052 0.000 0.626 260 G HN 0.565 nan 8.290 nan 0.000 0.509 261 E N 1.612 121.789 120.200 -0.037 0.000 2.338 261 E HA 0.379 4.729 4.350 0.000 0.000 0.272 261 E C 0.153 176.754 176.600 0.001 0.000 1.029 261 E CA 0.078 56.467 56.400 -0.018 0.000 0.872 261 E CB 0.757 30.445 29.700 -0.020 0.000 1.015 261 E HN 0.390 nan 8.360 nan 0.000 0.417 262 K N 1.286 121.696 120.400 0.017 0.000 2.087 262 K HA 0.514 4.834 4.320 0.000 0.000 0.255 262 K C -0.567 176.087 176.600 0.090 0.000 0.988 262 K CA -0.744 55.574 56.287 0.051 0.000 0.915 262 K CB 1.558 34.078 32.500 0.034 0.000 1.043 262 K HN 0.165 nan 8.250 nan 0.000 0.457 263 V N 1.057 121.066 119.914 0.159 0.000 2.656 263 V HA 0.283 4.403 4.120 0.000 0.000 0.307 263 V C 0.083 176.216 176.094 0.065 0.000 1.051 263 V CA -0.509 61.858 62.300 0.113 0.000 0.893 263 V CB 1.469 33.377 31.823 0.141 0.000 0.999 263 V HN 1.060 nan 8.190 nan 0.000 0.426 264 S N 2.623 118.309 115.700 -0.023 0.000 3.654 264 S HA -0.195 4.276 4.470 0.000 0.000 0.640 264 S C -0.535 174.028 174.600 -0.060 0.000 2.223 264 S CA 0.001 58.143 58.200 -0.096 0.000 2.391 264 S CB -0.571 62.616 63.200 -0.022 0.000 0.328 264 S HN 0.713 nan 8.310 nan 0.000 1.790 265 Y N 1.523 121.861 120.300 0.064 0.000 2.805 265 Y HA 0.296 4.846 4.550 0.000 0.000 0.337 265 Y C 1.956 177.890 175.900 0.056 0.000 1.252 265 Y CA 1.346 59.482 58.100 0.059 0.000 1.515 265 Y CB -0.304 38.196 38.460 0.066 0.000 1.305 265 Y HN 1.417 nan 8.280 nan 0.000 0.600 266 G N 1.666 110.606 108.800 0.233 0.000 2.220 266 G HA2 -0.177 3.783 3.960 0.000 0.000 0.269 266 G HA3 -0.177 3.783 3.960 0.000 0.000 0.269 266 G C 0.758 175.722 174.900 0.107 0.000 0.977 266 G CA 0.441 45.626 45.100 0.141 0.000 0.634 266 G HN 1.939 nan 8.290 nan 0.000 0.539 267 A N -1.219 121.664 122.820 0.104 0.000 2.640 267 A HA 0.003 4.323 4.320 0.000 0.000 0.300 267 A C 2.169 179.806 177.584 0.089 0.000 1.499 267 A CA 2.572 54.658 52.037 0.082 0.000 0.759 267 A CB -2.343 16.691 19.000 0.058 0.000 1.048 267 A HN 2.451 nan 8.150 nan 0.000 0.450 268 T N -3.622 111.002 114.554 0.117 0.000 3.055 268 T HA 0.176 4.526 4.350 0.000 0.000 0.265 268 T C 0.477 175.270 174.700 0.155 0.000 1.111 268 T CA 1.418 63.590 62.100 0.121 0.000 1.118 268 T CB -0.099 68.847 68.868 0.129 0.000 0.909 268 T HN 1.201 nan 8.240 nan 0.000 0.501 269 Y N 1.707 122.030 120.300 0.038 0.000 2.352 269 Y HA 0.530 5.080 4.550 0.000 0.000 0.339 269 Y C -0.904 175.008 175.900 0.020 0.000 0.992 269 Y CA -0.843 57.278 58.100 0.034 0.000 1.100 269 Y CB 1.869 40.349 38.460 0.034 0.000 1.192 269 Y HN -0.040 nan 8.280 nan 0.000 0.458 270 T N 5.764 119.936 114.554 -0.636 0.000 2.812 270 T HA 0.634 4.984 4.350 0.000 0.000 0.282 270 T C -0.552 173.777 174.700 -0.619 0.000 0.990 270 T CA -0.596 61.247 62.100 -0.428 0.000 0.960 270 T CB 1.084 69.809 68.868 -0.238 0.000 0.948 270 T HN 0.847 nan 8.240 nan 0.000 0.438 271 A N 2.674 125.329 122.820 -0.276 0.000 2.492 271 A HA 0.260 4.580 4.320 0.000 0.000 0.254 271 A C 1.170 178.673 177.584 -0.136 0.000 1.091 271 A CA -0.109 51.849 52.037 -0.132 0.000 0.768 271 A CB 0.276 19.276 19.000 0.001 0.000 1.028 271 A HN 0.857 nan 8.150 nan 0.000 0.498 272 Q N 0.712 120.445 119.800 -0.112 0.000 2.339 272 Q HA 0.121 4.461 4.340 0.000 0.000 0.205 272 Q C 1.014 176.988 176.000 -0.043 0.000 0.925 272 Q CA 1.524 57.279 55.803 -0.080 0.000 0.898 272 Q CB 0.428 29.125 28.738 -0.068 0.000 1.013 272 Q HN 0.881 nan 8.270 nan 0.000 0.504 273 T N -1.461 113.077 114.554 -0.026 0.000 2.669 273 T HA 0.282 4.632 4.350 0.000 0.000 0.283 273 T C -1.306 173.377 174.700 -0.028 0.000 1.019 273 T CA -0.755 61.334 62.100 -0.018 0.000 1.039 273 T CB 1.106 69.975 68.868 0.002 0.000 1.374 273 T HN -0.052 nan 8.240 nan 0.000 0.523 274 E N 1.994 122.173 120.200 -0.035 0.000 2.081 274 E HA 0.190 4.541 4.350 0.000 0.000 0.270 274 E C -0.461 176.087 176.600 -0.086 0.000 1.180 274 E CA 0.113 56.462 56.400 -0.084 0.000 0.926 274 E CB 0.259 29.910 29.700 -0.081 0.000 1.035 274 E HN 0.401 nan 8.360 nan 0.000 0.418 275 E N 2.859 122.992 120.200 -0.113 0.000 2.227 275 E HA 0.291 4.641 4.350 0.000 0.000 0.268 275 E C -1.023 175.468 176.600 -0.182 0.000 0.907 275 E CA -0.912 55.456 56.400 -0.053 0.000 0.786 275 E CB 1.117 30.853 29.700 0.060 0.000 1.191 275 E HN 0.284 nan 8.360 nan 0.000 0.411 276 W N 2.477 123.777 121.300 0.000 0.000 2.335 276 W HA 0.282 4.942 4.660 0.000 0.000 0.306 276 W C -0.417 176.082 176.519 -0.033 0.000 1.216 276 W CA -0.424 56.907 57.345 -0.023 0.000 1.237 276 W CB 0.643 30.088 29.460 -0.025 0.000 1.243 276 W HN 0.274 nan 8.180 nan 0.000 0.493 277 I N 3.847 124.476 120.570 0.097 0.000 2.377 277 I HA 0.460 4.630 4.170 0.000 0.000 0.293 277 I C 0.697 176.825 176.117 0.018 0.000 0.987 277 I CA -0.562 60.757 61.300 0.031 0.000 1.185 277 I CB 0.887 38.870 38.000 -0.029 0.000 1.341 277 I HN 0.496 nan 8.210 nan 0.000 0.455 278 G N 3.989 112.797 108.800 0.012 0.000 2.400 278 G HA2 0.644 4.604 3.960 0.000 0.000 0.333 278 G HA3 0.644 4.604 3.960 0.000 0.000 0.333 278 G C -0.805 174.092 174.900 -0.005 0.000 1.143 278 G CA -0.230 44.873 45.100 0.005 0.000 0.914 278 G HN 0.506 nan 8.290 nan 0.000 0.480 279 T N 1.629 116.195 114.554 0.019 0.000 2.824 279 T HA 0.551 4.901 4.350 0.000 0.000 0.282 279 T C 0.110 174.826 174.700 0.028 0.000 0.993 279 T CA -0.203 61.916 62.100 0.032 0.000 0.967 279 T CB 1.072 69.990 68.868 0.084 0.000 0.960 279 T HN 0.599 nan 8.240 nan 0.000 0.441 280 I N 0.823 121.390 120.570 -0.006 0.000 2.646 280 I HA 0.637 4.807 4.170 0.000 0.000 0.299 280 I C -2.654 173.446 176.117 -0.029 0.000 1.036 280 I CA -3.395 57.890 61.300 -0.026 0.000 1.074 280 I CB 2.595 40.544 38.000 -0.085 0.000 1.258 280 I HN 0.254 nan 8.210 nan 0.000 0.430 281 P HA 0.426 nan 4.420 nan 0.000 0.225 281 P C -0.715 176.557 177.300 -0.046 0.000 1.830 281 P CA 0.179 63.271 63.100 -0.012 0.000 1.051 281 P CB 0.209 31.924 31.700 0.025 0.000 1.929 282 I N 0.480 121.004 120.570 -0.076 0.000 2.743 282 I HA 0.689 4.859 4.170 0.000 0.000 0.292 282 I C -0.920 175.173 176.117 -0.041 0.000 1.343 282 I CA -0.524 60.717 61.300 -0.099 0.000 1.038 282 I CB 2.173 40.039 38.000 -0.224 0.000 1.311 282 I HN 0.263 nan 8.210 nan 0.000 0.426 283 G N 3.970 112.773 108.800 0.006 0.000 3.021 283 G HA2 0.237 4.197 3.960 0.000 0.000 0.290 283 G HA3 0.237 4.197 3.960 0.000 0.000 0.290 283 G C -0.368 174.618 174.900 0.143 0.000 1.291 283 G CA -0.019 45.118 45.100 0.062 0.000 0.834 283 G HN 0.706 nan 8.290 nan 0.000 0.564 284 Y N -1.191 119.194 120.300 0.142 0.000 2.421 284 Y HA 0.311 4.861 4.550 0.000 0.000 0.292 284 Y C 2.442 178.389 175.900 0.078 0.000 1.136 284 Y CA 1.180 59.343 58.100 0.105 0.000 1.255 284 Y CB -0.628 37.868 38.460 0.060 0.000 0.991 284 Y HN 0.327 nan 8.280 nan 0.000 0.552 285 A N 0.360 123.152 122.820 -0.047 0.000 2.209 285 A HA -0.067 4.253 4.320 0.000 0.000 0.212 285 A C 1.368 178.958 177.584 0.009 0.000 1.158 285 A CA 1.252 53.299 52.037 0.016 0.000 0.742 285 A CB -0.503 18.448 19.000 -0.081 0.000 0.790 285 A HN 0.532 nan 8.150 nan 0.000 0.472 286 D N -1.570 118.842 120.400 0.021 0.000 2.369 286 D HA 0.253 4.893 4.640 0.000 0.000 0.211 286 D C 1.356 177.702 176.300 0.077 0.000 1.077 286 D CA 1.013 55.013 54.000 0.000 0.000 0.842 286 D CB 0.602 41.396 40.800 -0.010 0.000 0.947 286 D HN 0.535 nan 8.370 nan 0.000 0.509 287 G N 0.802 109.681 108.800 0.132 0.000 2.213 287 G HA2 -0.229 3.731 3.960 0.000 0.000 0.226 287 G HA3 -0.229 3.731 3.960 0.000 0.000 0.226 287 G C 0.076 175.088 174.900 0.187 0.000 0.992 287 G CA -0.276 44.903 45.100 0.133 0.000 0.632 287 G HN 0.360 nan 8.290 nan 0.000 0.511 288 W N 4.134 125.448 121.300 0.023 0.000 1.836 288 W HA 0.545 5.205 4.660 0.000 0.000 0.449 288 W C 0.549 177.111 176.519 0.071 0.000 0.787 288 W CA -0.593 56.766 57.345 0.023 0.000 1.729 288 W CB -0.472 28.995 29.460 0.012 0.000 1.802 288 W HN 0.119 nan 8.180 nan 0.000 0.257 289 L N 4.232 125.405 121.223 -0.084 0.000 2.516 289 L HA -0.074 4.266 4.340 0.000 0.000 0.288 289 L C 1.938 178.738 176.870 -0.117 0.000 1.246 289 L CA 0.343 55.138 54.840 -0.074 0.000 0.844 289 L CB 0.241 42.217 42.059 -0.139 0.000 1.106 289 L HN 0.348 nan 8.230 nan 0.000 0.509 290 R N 0.906 121.359 120.500 -0.078 0.000 2.159 290 R HA -0.163 4.177 4.340 0.000 0.000 0.237 290 R C 2.052 178.286 176.300 -0.109 0.000 1.131 290 R CA 1.166 57.222 56.100 -0.073 0.000 0.982 290 R CB -0.248 29.959 30.300 -0.155 0.000 0.868 290 R HN 0.480 nan 8.270 nan 0.000 0.453 291 R N 0.924 121.339 120.500 -0.142 0.000 2.328 291 R HA -0.031 4.309 4.340 0.000 0.000 0.207 291 R C 1.105 177.314 176.300 -0.153 0.000 1.056 291 R CA 0.627 56.651 56.100 -0.125 0.000 1.016 291 R CB 0.033 30.256 30.300 -0.128 0.000 0.872 291 R HN 0.191 nan 8.270 nan 0.000 0.471 292 L N 0.559 121.632 121.223 -0.251 0.000 2.653 292 L HA 0.072 4.412 4.340 0.000 0.000 0.232 292 L C 1.916 178.731 176.870 -0.092 0.000 1.169 292 L CA 0.039 54.695 54.840 -0.307 0.000 0.951 292 L CB -0.037 41.555 42.059 -0.777 0.000 1.181 292 L HN 0.324 nan 8.230 nan 0.000 0.460 293 Q N 0.046 119.781 119.800 -0.109 0.000 2.181 293 Q HA -0.229 4.111 4.340 0.000 0.000 0.205 293 Q C 0.900 176.761 176.000 -0.231 0.000 0.980 293 Q CA 1.698 57.390 55.803 -0.185 0.000 0.862 293 Q CB 0.093 28.626 28.738 -0.342 0.000 0.905 293 Q HN 0.634 nan 8.270 nan 0.000 0.429 294 H N -1.752 117.397 119.070 0.131 0.000 2.505 294 H HA 0.147 4.703 4.556 0.000 0.000 0.289 294 H C -0.435 175.025 175.328 0.220 0.000 1.052 294 H CA -0.748 55.398 56.048 0.164 0.000 1.156 294 H CB 0.365 30.226 29.762 0.165 0.000 1.507 294 H HN 0.099 nan 8.280 nan 0.000 0.548 295 F N 1.516 121.486 119.950 0.032 0.000 2.251 295 F HA 0.277 4.804 4.527 0.000 0.000 0.302 295 F C 0.723 176.549 175.800 0.043 0.000 1.143 295 F CA -1.023 56.912 58.000 -0.109 0.000 1.104 295 F CB 0.632 39.475 39.000 -0.262 0.000 1.516 295 F HN 0.231 nan 8.300 nan 0.000 0.511 296 H N -1.027 117.633 119.070 -0.683 0.000 2.949 296 H HA 0.705 5.261 4.556 0.000 0.000 0.356 296 H C -1.469 173.626 175.328 -0.388 0.000 1.212 296 H CA -1.008 54.790 56.048 -0.417 0.000 1.136 296 H CB 1.150 30.675 29.762 -0.395 0.000 1.869 296 H HN 0.477 nan 8.280 nan 0.000 0.556 297 V N -0.756 119.086 119.914 -0.120 0.000 3.102 297 V HA 0.582 4.702 4.120 0.000 0.000 0.312 297 V C -1.051 175.025 176.094 -0.031 0.000 1.135 297 V CA -1.291 60.935 62.300 -0.124 0.000 1.022 297 V CB 1.857 33.603 31.823 -0.128 0.000 1.056 297 V HN 0.770 nan 8.190 nan 0.000 0.436 298 L N 2.247 123.440 121.223 -0.050 0.000 2.307 298 L HA 0.799 5.140 4.340 0.000 0.000 0.282 298 L C -0.554 176.296 176.870 -0.034 0.000 1.051 298 L CA -0.786 54.043 54.840 -0.019 0.000 0.804 298 L CB 1.617 43.668 42.059 -0.013 0.000 1.197 298 L HN 0.597 nan 8.230 nan 0.000 0.431 299 V N 2.760 122.660 119.914 -0.023 0.000 2.610 299 V HA 0.254 4.374 4.120 0.000 0.000 0.298 299 V C -0.555 175.526 176.094 -0.021 0.000 1.067 299 V CA -0.178 62.108 62.300 -0.024 0.000 0.894 299 V CB 1.640 33.447 31.823 -0.027 0.000 1.015 299 V HN 0.917 nan 8.190 nan 0.000 0.432 300 D N 4.909 125.299 120.400 -0.017 0.000 2.723 300 D HA -0.144 4.496 4.640 0.000 0.000 0.236 300 D C 1.157 177.447 176.300 -0.017 0.000 1.138 300 D CA 2.168 56.156 54.000 -0.019 0.000 0.676 300 D CB -1.089 39.694 40.800 -0.028 0.000 1.069 300 D HN 1.884 nan 8.370 nan 0.000 0.430 301 G N -0.518 108.274 108.800 -0.012 0.000 2.166 301 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 301 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 301 G C 0.213 175.104 174.900 -0.016 0.000 0.986 301 G CA 0.980 46.074 45.100 -0.011 0.000 0.683 301 G HN 0.619 nan 8.290 nan 0.000 0.527 302 Q N -0.878 118.910 119.800 -0.020 0.000 2.413 302 Q HA 0.578 4.918 4.340 0.000 0.000 0.276 302 Q C -0.377 175.604 176.000 -0.031 0.000 1.099 302 Q CA -0.980 54.806 55.803 -0.028 0.000 0.814 302 Q CB 1.769 30.490 28.738 -0.029 0.000 1.379 302 Q HN 0.246 nan 8.270 nan 0.000 0.436 303 K N 0.902 121.267 120.400 -0.058 0.000 2.339 303 K HA 0.501 4.821 4.320 0.000 0.000 0.286 303 K C -0.950 175.618 176.600 -0.054 0.000 1.050 303 K CA -0.130 56.109 56.287 -0.080 0.000 0.956 303 K CB 0.856 33.204 32.500 -0.253 0.000 0.990 303 K HN 0.553 nan 8.250 nan 0.000 0.475 304 A N 5.428 128.241 122.820 -0.013 0.000 2.319 304 A HA 0.461 4.781 4.320 0.000 0.000 0.310 304 A C -2.529 175.064 177.584 0.016 0.000 1.152 304 A CA -1.784 50.250 52.037 -0.006 0.000 0.783 304 A CB 0.745 19.739 19.000 -0.009 0.000 1.184 304 A HN 0.441 nan 8.150 nan 0.000 0.474 305 P HA 0.345 nan 4.420 nan 0.000 0.279 305 P C -0.408 176.896 177.300 0.007 0.000 1.239 305 P CA -0.103 63.019 63.100 0.036 0.000 0.789 305 P CB 0.897 32.623 31.700 0.044 0.000 0.933 306 I N 2.522 123.113 120.570 0.034 0.000 2.588 306 I HA 0.086 4.257 4.170 0.000 0.000 0.283 306 I C 0.785 176.856 176.117 -0.077 0.000 1.119 306 I CA -0.273 61.034 61.300 0.012 0.000 1.419 306 I CB 0.819 38.882 38.000 0.105 0.000 1.394 306 I HN 0.165 nan 8.210 nan 0.000 0.562 307 V N 3.541 123.339 119.914 -0.195 0.000 2.555 307 V HA 0.999 5.119 4.120 0.000 0.000 0.302 307 V C 0.275 176.190 176.094 -0.298 0.000 1.038 307 V CA -0.092 61.939 62.300 -0.448 0.000 0.887 307 V CB 0.705 31.928 31.823 -1.000 0.000 0.991 307 V HN 1.131 nan 8.190 nan 0.000 0.434 308 G N 4.098 112.798 108.800 -0.165 0.000 2.782 308 G HA2 -0.158 3.802 3.960 0.000 0.000 0.228 308 G HA3 -0.158 3.802 3.960 0.000 0.000 0.228 308 G C -0.263 174.644 174.900 0.013 0.000 1.372 308 G CA -0.231 44.874 45.100 0.009 0.000 0.862 308 G HN 1.134 nan 8.290 nan 0.000 0.547 309 R N -0.899 119.643 120.500 0.069 0.000 2.641 309 R HA 0.404 4.744 4.340 0.000 0.000 0.269 309 R C 0.675 177.057 176.300 0.137 0.000 1.074 309 R CA -0.241 55.919 56.100 0.099 0.000 1.133 309 R CB 0.480 30.882 30.300 0.170 0.000 1.029 309 R HN 0.454 nan 8.270 nan 0.000 0.488 310 I N 1.613 122.282 120.570 0.164 0.000 2.474 310 I HA 0.077 4.247 4.170 0.000 0.000 0.287 310 I C 0.395 176.723 176.117 0.353 0.000 1.048 310 I CA -0.377 61.063 61.300 0.233 0.000 1.383 310 I CB 0.967 39.123 38.000 0.260 0.000 1.412 310 I HN 0.529 nan 8.210 nan 0.000 0.531 311 C N 5.022 124.493 119.300 0.285 0.000 2.328 311 C HA 0.219 4.679 4.460 0.000 0.000 0.378 311 C C 1.908 176.858 174.990 -0.066 0.000 1.249 311 C CA -0.543 58.651 59.018 0.293 0.000 2.204 311 C CB 1.398 29.268 27.740 0.216 0.000 2.218 311 C HN 0.910 nan 8.230 nan 0.000 0.564 312 M N 1.118 120.454 119.600 -0.440 0.000 2.108 312 M HA -0.145 4.335 4.480 0.000 0.000 0.261 312 M C 0.759 176.775 176.300 -0.474 0.000 1.066 312 M CA 2.054 56.692 55.300 -1.103 0.000 1.107 312 M CB -0.128 32.083 32.600 -0.649 0.000 1.356 312 M HN 0.730 nan 8.290 nan 0.000 0.406 313 D N -1.252 119.028 120.400 -0.199 0.000 2.500 313 D HA 0.165 4.805 4.640 0.000 0.000 0.217 313 D C -0.134 176.139 176.300 -0.045 0.000 1.159 313 D CA 0.101 54.041 54.000 -0.100 0.000 0.828 313 D CB 0.711 41.474 40.800 -0.062 0.000 1.039 313 D HN 0.449 nan 8.370 nan 0.000 0.512 314 Q N 0.173 119.961 119.800 -0.020 0.000 2.511 314 Q HA 0.579 4.919 4.340 0.000 0.000 0.289 314 Q C -1.046 174.974 176.000 0.034 0.000 1.021 314 Q CA -0.888 54.916 55.803 0.001 0.000 0.785 314 Q CB 3.173 31.914 28.738 0.004 0.000 1.472 314 Q HN 0.287 nan 8.270 nan 0.000 0.411 315 C N -1.099 118.215 119.300 0.023 0.000 3.239 315 C HA 0.878 5.338 4.460 0.000 0.000 0.317 315 C C -1.259 173.734 174.990 0.005 0.000 1.310 315 C CA -0.816 58.228 59.018 0.043 0.000 1.371 315 C CB 0.783 28.589 27.740 0.110 0.000 1.714 315 C HN 0.844 nan 8.230 nan 0.000 0.473 316 M N 2.481 122.075 119.600 -0.009 0.000 2.644 316 M HA 0.846 5.326 4.480 0.000 0.000 0.316 316 M C -0.187 176.077 176.300 -0.059 0.000 1.200 316 M CA -0.713 54.563 55.300 -0.040 0.000 0.944 316 M CB 1.635 34.197 32.600 -0.062 0.000 1.691 316 M HN 0.859 nan 8.290 nan 0.000 0.471 317 I N -2.033 118.501 120.570 -0.060 0.000 2.894 317 I HA 0.647 4.817 4.170 0.000 0.000 0.302 317 I C -0.906 175.181 176.117 -0.050 0.000 1.188 317 I CA -1.088 60.177 61.300 -0.059 0.000 1.014 317 I CB 2.224 40.205 38.000 -0.031 0.000 1.242 317 I HN 0.600 nan 8.210 nan 0.000 0.430 318 R N 4.288 124.761 120.500 -0.046 0.000 2.234 318 R HA 0.603 4.944 4.340 0.000 0.000 0.324 318 R C -1.217 175.104 176.300 0.034 0.000 1.054 318 R CA -0.495 55.608 56.100 0.004 0.000 0.912 318 R CB 0.758 31.070 30.300 0.020 0.000 1.030 318 R HN 0.685 nan 8.270 nan 0.000 0.455 319 L N 6.499 127.767 121.223 0.075 0.000 2.379 319 L HA 0.383 4.723 4.340 0.000 0.000 0.269 319 L C -1.151 175.764 176.870 0.074 0.000 1.084 319 L CA -2.098 52.781 54.840 0.064 0.000 0.802 319 L CB 1.324 43.428 42.059 0.074 0.000 1.175 319 L HN 0.561 nan 8.230 nan 0.000 0.448 320 P HA 0.036 nan 4.420 nan 0.000 0.234 320 P C 0.423 177.723 177.300 -0.000 0.000 1.167 320 P CA 0.633 63.740 63.100 0.013 0.000 0.763 320 P CB 0.392 32.082 31.700 -0.016 0.000 0.835 321 G N -0.659 108.114 108.800 -0.045 0.000 2.333 321 G HA2 0.198 4.158 3.960 0.000 0.000 0.288 321 G HA3 0.198 4.158 3.960 0.000 0.000 0.288 321 G C -3.383 171.132 174.900 -0.642 0.000 1.286 321 G CA -0.817 44.133 45.100 -0.250 0.000 0.865 321 G HN -0.267 nan 8.290 nan 0.000 0.506 322 P HA 0.454 nan 4.420 nan 0.000 0.276 322 P C -0.600 176.366 177.300 -0.556 0.000 1.264 322 P CA 0.180 62.486 63.100 -1.322 0.000 0.769 322 P CB 0.945 31.687 31.700 -1.597 0.000 0.840 323 L N 6.233 127.254 121.223 -0.337 0.000 2.333 323 L HA 0.545 4.885 4.340 0.000 0.000 0.269 323 L C -2.060 174.741 176.870 -0.115 0.000 1.010 323 L CA -2.569 52.165 54.840 -0.177 0.000 0.818 323 L CB 2.391 44.386 42.059 -0.105 0.000 1.306 323 L HN 0.212 nan 8.230 nan 0.000 0.430 324 P HA 0.113 nan 4.420 nan 0.000 0.276 324 P C -0.428 176.870 177.300 -0.004 0.000 1.230 324 P CA -0.271 62.807 63.100 -0.037 0.000 0.776 324 P CB 1.005 32.685 31.700 -0.033 0.000 0.888 325 V N 2.623 122.551 119.914 0.022 0.000 2.788 325 V HA 0.233 4.353 4.120 0.000 0.000 0.307 325 V C 1.758 177.873 176.094 0.035 0.000 1.069 325 V CA 2.113 64.441 62.300 0.046 0.000 1.173 325 V CB -0.191 31.675 31.823 0.071 0.000 0.925 325 V HN 1.080 nan 8.190 nan 0.000 0.492 326 G N 3.377 112.204 108.800 0.044 0.000 2.176 326 G HA2 -0.222 3.738 3.960 0.000 0.000 0.232 326 G HA3 -0.222 3.738 3.960 0.000 0.000 0.232 326 G C 0.323 175.252 174.900 0.048 0.000 0.986 326 G CA 0.064 45.192 45.100 0.047 0.000 0.643 326 G HN 0.770 nan 8.290 nan 0.000 0.522 327 T N 1.566 116.139 114.554 0.032 0.000 2.853 327 T HA 0.354 4.704 4.350 0.000 0.000 0.298 327 T C 0.642 175.367 174.700 0.042 0.000 0.978 327 T CA 0.461 62.575 62.100 0.024 0.000 1.152 327 T CB 1.156 70.024 68.868 -0.000 0.000 0.914 327 T HN 0.476 nan 8.240 nan 0.000 0.539 328 K N 2.873 123.306 120.400 0.057 0.000 2.448 328 K HA 0.258 4.579 4.320 0.000 0.000 0.278 328 K C -0.829 175.784 176.600 0.020 0.000 1.009 328 K CA -0.229 56.104 56.287 0.077 0.000 0.995 328 K CB 0.325 32.883 32.500 0.097 0.000 0.917 328 K HN 0.301 nan 8.250 nan 0.000 0.481 329 V N 3.422 123.325 119.914 -0.017 0.000 2.604 329 V HA 0.269 4.389 4.120 0.000 0.000 0.305 329 V C -0.499 175.523 176.094 -0.120 0.000 1.043 329 V CA -0.770 61.486 62.300 -0.073 0.000 0.888 329 V CB 2.111 33.869 31.823 -0.109 0.000 0.995 329 V HN 0.841 nan 8.190 nan 0.000 0.429 330 T N 5.618 120.104 114.554 -0.113 0.000 2.786 330 T HA 0.491 4.841 4.350 0.000 0.000 0.283 330 T C 0.642 175.190 174.700 -0.254 0.000 0.992 330 T CA -0.216 61.780 62.100 -0.174 0.000 0.954 330 T CB 1.426 70.270 68.868 -0.040 0.000 0.934 330 T HN 0.381 nan 8.240 nan 0.000 0.440 331 L N 3.212 124.199 121.223 -0.393 0.000 2.253 331 L HA 0.459 4.800 4.340 0.000 0.000 0.205 331 L C 0.429 177.240 176.870 -0.098 0.000 1.078 331 L CA 0.914 55.538 54.840 -0.360 0.000 0.805 331 L CB 0.149 41.751 42.059 -0.763 0.000 0.963 331 L HN 0.551 nan 8.230 nan 0.000 0.459 332 I N -0.276 120.183 120.570 -0.185 0.000 2.497 332 I HA 0.622 4.792 4.170 0.000 0.000 0.284 332 I C 0.005 176.024 176.117 -0.162 0.000 1.060 332 I CA -0.429 60.843 61.300 -0.046 0.000 1.071 332 I CB 1.470 39.512 38.000 0.071 0.000 1.216 332 I HN 0.142 nan 8.210 nan 0.000 0.442 333 G N 5.203 113.963 108.800 -0.067 0.000 2.350 333 G HA2 0.145 4.105 3.960 0.000 0.000 0.282 333 G HA3 0.145 4.105 3.960 0.000 0.000 0.282 333 G C -1.922 172.978 174.900 -0.000 0.000 1.314 333 G CA -1.000 44.072 45.100 -0.047 0.000 0.915 333 G HN 0.608 nan 8.290 nan 0.000 0.499 334 R N 0.132 120.646 120.500 0.023 0.000 2.514 334 R HA 0.707 5.047 4.340 0.000 0.000 0.301 334 R C -1.053 175.265 176.300 0.029 0.000 0.962 334 R CA -0.562 55.553 56.100 0.026 0.000 0.882 334 R CB 1.510 31.824 30.300 0.024 0.000 1.143 334 R HN 0.517 nan 8.270 nan 0.000 0.452 335 Q N 3.057 122.869 119.800 0.019 0.000 2.490 335 Q HA 0.284 4.624 4.340 0.000 0.000 0.255 335 Q C -0.125 175.879 176.000 0.007 0.000 0.997 335 Q CA 0.282 56.093 55.803 0.014 0.000 0.709 335 Q CB 1.794 30.538 28.738 0.011 0.000 1.255 335 Q HN 1.071 nan 8.270 nan 0.000 0.486 336 G N 3.124 111.927 108.800 0.005 0.000 2.557 336 G HA2 -0.347 3.613 3.960 0.000 0.000 0.292 336 G HA3 -0.347 3.613 3.960 0.000 0.000 0.292 336 G C 0.393 175.296 174.900 0.004 0.000 1.162 336 G CA 0.456 45.557 45.100 0.002 0.000 0.964 336 G HN 0.626 nan 8.290 nan 0.000 0.541 337 D N 2.018 122.420 120.400 0.003 0.000 2.327 337 D HA 0.165 4.805 4.640 0.000 0.000 0.205 337 D C 1.013 177.318 176.300 0.008 0.000 0.989 337 D CA 0.697 54.699 54.000 0.005 0.000 0.873 337 D CB 0.132 40.932 40.800 0.000 0.000 0.955 337 D HN 0.522 nan 8.370 nan 0.000 0.515 338 E N 0.562 120.767 120.200 0.008 0.000 2.318 338 E HA 0.391 4.741 4.350 0.000 0.000 0.265 338 E C -0.245 176.370 176.600 0.026 0.000 1.069 338 E CA -0.553 55.856 56.400 0.015 0.000 0.893 338 E CB 2.900 32.605 29.700 0.007 0.000 1.076 338 E HN -0.167 nan 8.360 nan 0.000 0.414 339 V N 1.888 121.828 119.914 0.043 0.000 3.077 339 V HA 0.478 4.599 4.120 0.000 0.000 0.299 339 V C -1.711 174.429 176.094 0.077 0.000 1.276 339 V CA -0.636 61.693 62.300 0.049 0.000 0.993 339 V CB 1.940 33.790 31.823 0.046 0.000 1.076 339 V HN 0.598 nan 8.190 nan 0.000 0.434 340 I N 5.639 126.252 120.570 0.072 0.000 2.439 340 I HA 0.531 4.701 4.170 0.000 0.000 0.285 340 I C 0.224 176.408 176.117 0.111 0.000 1.021 340 I CA -0.294 61.071 61.300 0.108 0.000 1.091 340 I CB 2.169 40.212 38.000 0.072 0.000 1.242 340 I HN 0.860 nan 8.210 nan 0.000 0.439 341 S N 5.331 121.108 115.700 0.128 0.000 2.713 341 S HA 0.523 4.993 4.470 0.000 0.000 0.283 341 S C 0.983 175.649 174.600 0.110 0.000 1.161 341 S CA -0.715 57.549 58.200 0.106 0.000 0.999 341 S CB 1.780 65.033 63.200 0.088 0.000 1.039 341 S HN 0.561 nan 8.310 nan 0.000 0.548 342 I N 0.689 121.310 120.570 0.085 0.000 2.394 342 I HA -0.139 4.031 4.170 0.000 0.000 0.251 342 I C 1.628 177.760 176.117 0.025 0.000 1.136 342 I CA 1.115 62.446 61.300 0.051 0.000 1.425 342 I CB -0.281 37.734 38.000 0.025 0.000 1.079 342 I HN 0.658 nan 8.210 nan 0.000 0.425 343 D N 0.679 121.104 120.400 0.041 0.000 2.178 343 D HA -0.168 4.472 4.640 0.000 0.000 0.202 343 D C 1.710 178.040 176.300 0.050 0.000 0.974 343 D CA 1.102 55.122 54.000 0.034 0.000 0.841 343 D CB -0.189 40.635 40.800 0.040 0.000 0.953 343 D HN 0.310 nan 8.370 nan 0.000 0.478 344 D N 0.065 120.525 120.400 0.100 0.000 2.097 344 D HA -0.091 4.549 4.640 0.000 0.000 0.197 344 D C 2.326 178.669 176.300 0.070 0.000 0.984 344 D CA 0.477 54.588 54.000 0.185 0.000 0.826 344 D CB -0.079 40.903 40.800 0.303 0.000 0.973 344 D HN 0.065 nan 8.370 nan 0.000 0.460 345 V N 1.609 121.488 119.914 -0.058 0.000 2.343 345 V HA -0.212 3.908 4.120 0.000 0.000 0.247 345 V C 2.583 178.509 176.094 -0.280 0.000 1.051 345 V CA 1.711 63.786 62.300 -0.373 0.000 1.036 345 V CB -0.874 30.814 31.823 -0.225 0.000 0.654 345 V HN 0.153 nan 8.190 nan 0.000 0.451 346 A N 0.223 122.963 122.820 -0.133 0.000 1.908 346 A HA -0.286 4.034 4.320 0.000 0.000 0.218 346 A C 2.437 179.960 177.584 -0.101 0.000 1.181 346 A CA 2.227 54.202 52.037 -0.104 0.000 0.627 346 A CB -0.617 18.357 19.000 -0.044 0.000 0.818 346 A HN 0.498 nan 8.150 nan 0.000 0.445 347 R N -1.374 119.084 120.500 -0.070 0.000 2.073 347 R HA -0.211 4.129 4.340 0.000 0.000 0.234 347 R C 2.000 178.198 176.300 -0.169 0.000 1.134 347 R CA 2.056 58.104 56.100 -0.086 0.000 0.952 347 R CB -0.427 29.850 30.300 -0.038 0.000 0.850 347 R HN 0.667 nan 8.270 nan 0.000 0.433 348 H N -0.314 118.621 119.070 -0.225 0.000 2.462 348 H HA 0.018 4.574 4.556 0.000 0.000 0.292 348 H C 1.591 176.766 175.328 -0.254 0.000 1.049 348 H CA 1.265 57.160 56.048 -0.255 0.000 1.334 348 H CB 0.189 29.657 29.762 -0.490 0.000 1.404 348 H HN 0.166 nan 8.280 nan 0.000 0.544 349 L N -0.131 120.979 121.223 -0.188 0.000 2.558 349 L HA 0.027 4.367 4.340 0.000 0.000 0.225 349 L C 0.144 176.936 176.870 -0.129 0.000 1.128 349 L CA 0.292 55.022 54.840 -0.183 0.000 0.868 349 L CB 0.154 42.081 42.059 -0.220 0.000 1.006 349 L HN 0.282 nan 8.230 nan 0.000 0.454 350 E N 0.596 120.725 120.200 -0.119 0.000 2.271 350 E HA -0.213 4.137 4.350 0.000 0.000 0.223 350 E C 0.121 176.675 176.600 -0.076 0.000 1.223 350 E CA 0.619 56.963 56.400 -0.092 0.000 0.704 350 E CB -1.041 28.609 29.700 -0.083 0.000 1.194 350 E HN 0.398 nan 8.360 nan 0.000 0.375 351 T N -1.278 113.233 114.554 -0.072 0.000 2.647 351 T HA 0.717 5.067 4.350 0.000 0.000 0.295 351 T C -0.663 174.021 174.700 -0.027 0.000 1.126 351 T CA -0.478 61.589 62.100 -0.054 0.000 1.040 351 T CB 1.140 69.969 68.868 -0.065 0.000 1.472 351 T HN 0.315 nan 8.240 nan 0.000 0.500 352 I N 1.231 121.803 120.570 0.004 0.000 2.783 352 I HA 0.522 4.692 4.170 0.000 0.000 0.312 352 I C 1.293 177.461 176.117 0.085 0.000 0.988 352 I CA -1.045 60.297 61.300 0.070 0.000 1.182 352 I CB 1.260 39.343 38.000 0.139 0.000 1.368 352 I HN 0.745 nan 8.210 nan 0.000 0.511 353 N N 2.285 121.041 118.700 0.093 0.000 2.272 353 N HA -0.263 4.477 4.740 0.000 0.000 0.185 353 N C 1.293 176.820 175.510 0.028 0.000 1.014 353 N CA 1.555 54.620 53.050 0.024 0.000 0.870 353 N CB -0.971 37.504 38.487 -0.019 0.000 0.975 353 N HN 0.789 nan 8.380 nan 0.000 0.433 354 Y N 0.920 121.201 120.300 -0.032 0.000 2.114 354 Y HA -0.177 4.373 4.550 0.000 0.000 0.282 354 Y C 2.626 178.450 175.900 -0.126 0.000 1.165 354 Y CA 1.847 59.912 58.100 -0.058 0.000 1.148 354 Y CB -0.448 37.970 38.460 -0.070 0.000 0.972 354 Y HN 0.237 nan 8.280 nan 0.000 0.504 355 E N -0.173 120.068 120.200 0.068 0.000 2.268 355 E HA -0.139 4.211 4.350 0.000 0.000 0.195 355 E C 2.027 178.583 176.600 -0.073 0.000 0.995 355 E CA 0.837 57.219 56.400 -0.029 0.000 0.836 355 E CB -0.016 29.661 29.700 -0.038 0.000 0.763 355 E HN 0.268 nan 8.360 nan 0.000 0.491 356 V N 1.883 121.744 119.914 -0.087 0.000 2.229 356 V HA -0.163 3.957 4.120 0.000 0.000 0.243 356 V C -0.796 175.174 176.094 -0.206 0.000 1.042 356 V CA 2.094 64.317 62.300 -0.128 0.000 1.000 356 V CB -1.406 30.345 31.823 -0.119 0.000 0.637 356 V HN 0.345 nan 8.190 nan 0.000 0.446 357 P HA -0.120 nan 4.420 nan 0.000 0.218 357 P C 1.733 178.837 177.300 -0.326 0.000 1.149 357 P CA 1.467 64.195 63.100 -0.620 0.000 0.817 357 P CB -0.304 30.879 31.700 -0.862 0.000 0.785 358 C N -0.714 118.474 119.300 -0.188 0.000 2.432 358 C HA -0.034 4.426 4.460 0.000 0.000 0.280 358 C C 2.629 177.588 174.990 -0.052 0.000 1.353 358 C CA 1.528 60.485 59.018 -0.101 0.000 1.766 358 C CB -1.963 25.715 27.740 -0.103 0.000 1.924 358 C HN 0.307 nan 8.230 nan 0.000 0.509 359 T N 0.637 115.155 114.554 -0.060 0.000 3.067 359 T HA 0.157 4.507 4.350 0.000 0.000 0.257 359 T C 0.603 175.314 174.700 0.017 0.000 1.105 359 T CA 0.369 62.461 62.100 -0.014 0.000 1.104 359 T CB -0.119 68.733 68.868 -0.026 0.000 0.925 359 T HN 0.183 nan 8.240 nan 0.000 0.498 360 I N 4.257 124.828 120.570 0.001 0.000 2.578 360 I HA 0.090 4.260 4.170 0.000 0.000 0.286 360 I C 1.267 177.410 176.117 0.044 0.000 1.126 360 I CA -0.363 60.969 61.300 0.054 0.000 1.380 360 I CB -0.921 37.150 38.000 0.118 0.000 1.408 360 I HN 0.229 nan 8.210 nan 0.000 0.532 361 S N 7.175 122.889 115.700 0.023 0.000 2.606 361 S HA 0.016 4.486 4.470 0.000 0.000 0.257 361 S C 1.402 175.965 174.600 -0.062 0.000 1.327 361 S CA -0.147 58.060 58.200 0.012 0.000 0.984 361 S CB 0.303 63.486 63.200 -0.029 0.000 0.941 361 S HN 0.573 nan 8.310 nan 0.000 0.576 362 Y N -0.233 120.102 120.300 0.058 0.000 2.384 362 Y HA 0.015 4.565 4.550 0.000 0.000 0.289 362 Y C 2.325 178.257 175.900 0.052 0.000 1.152 362 Y CA 1.200 59.336 58.100 0.059 0.000 1.258 362 Y CB -0.609 37.886 38.460 0.060 0.000 0.979 362 Y HN 0.588 nan 8.280 nan 0.000 0.549 363 R N 0.630 120.480 120.500 -1.083 0.000 2.152 363 R HA 0.023 4.363 4.340 0.000 0.000 0.232 363 R C -0.159 175.987 176.300 -0.257 0.000 1.117 363 R CA 0.758 56.455 56.100 -0.672 0.000 0.981 363 R CB -0.110 29.813 30.300 -0.628 0.000 0.870 363 R HN 0.221 nan 8.270 nan 0.000 0.451 364 V N 3.885 123.680 119.914 -0.198 0.000 2.406 364 V HA 0.185 4.305 4.120 0.000 0.000 0.272 364 V C -2.022 173.997 176.094 -0.125 0.000 1.043 364 V CA -1.863 60.356 62.300 -0.135 0.000 0.915 364 V CB 1.113 32.874 31.823 -0.103 0.000 0.988 364 V HN 0.123 nan 8.190 nan 0.000 0.466 365 P HA 0.315 nan 4.420 nan 0.000 0.272 365 P C -0.721 176.436 177.300 -0.239 0.000 1.223 365 P CA -0.582 62.384 63.100 -0.224 0.000 0.784 365 P CB 0.885 32.310 31.700 -0.458 0.000 0.923 366 R N 1.751 122.125 120.500 -0.210 0.000 2.387 366 R HA 0.542 4.882 4.340 0.000 0.000 0.314 366 R C -0.324 175.652 176.300 -0.541 0.000 0.958 366 R CA -0.432 55.429 56.100 -0.398 0.000 0.846 366 R CB 0.571 30.613 30.300 -0.430 0.000 1.147 366 R HN 0.456 nan 8.270 nan 0.000 0.447 367 I N 4.759 125.043 120.570 -0.476 0.000 2.339 367 I HA 0.321 4.491 4.170 0.000 0.000 0.290 367 I C -0.627 175.212 176.117 -0.463 0.000 0.994 367 I CA -0.594 60.494 61.300 -0.353 0.000 1.191 367 I CB 0.866 38.784 38.000 -0.136 0.000 1.343 367 I HN 0.377 nan 8.210 nan 0.000 0.458 368 F N 5.991 125.878 119.950 -0.105 0.000 2.408 368 F HA 0.465 4.992 4.527 0.000 0.000 0.344 368 F C -0.187 175.497 175.800 -0.193 0.000 1.112 368 F CA -0.396 57.587 58.000 -0.027 0.000 1.096 368 F CB 0.769 39.773 39.000 0.006 0.000 1.129 368 F HN 0.181 nan 8.300 nan 0.000 0.486 369 F N 2.277 122.331 119.950 0.173 0.000 2.469 369 F HA 0.713 5.241 4.527 0.000 0.000 0.332 369 F C -0.098 175.742 175.800 0.067 0.000 1.103 369 F CA -0.865 57.194 58.000 0.099 0.000 0.979 369 F CB 1.978 41.016 39.000 0.064 0.000 1.137 369 F HN 0.270 nan 8.300 nan 0.000 0.463 370 R N 0.890 121.494 120.500 0.172 0.000 2.548 370 R HA 0.403 4.743 4.340 0.000 0.000 0.280 370 R C -0.923 175.369 176.300 -0.013 0.000 1.061 370 R CA -1.037 55.046 56.100 -0.029 0.000 0.915 370 R CB 0.254 30.489 30.300 -0.110 0.000 1.210 370 R HN 0.744 nan 8.270 nan 0.000 0.442 371 H N 2.965 122.074 119.070 0.065 0.000 2.820 371 H HA -0.211 4.345 4.556 0.000 0.000 0.295 371 H C -0.302 175.068 175.328 0.070 0.000 1.187 371 H CA 1.144 57.214 56.048 0.036 0.000 1.144 371 H CB -0.814 28.951 29.762 0.006 0.000 1.354 371 H HN 0.779 nan 8.280 nan 0.000 0.395 372 K N -1.680 118.830 120.400 0.183 0.000 3.281 372 K HA -0.223 4.097 4.320 0.000 0.000 0.295 372 K C -0.065 176.685 176.600 0.251 0.000 1.233 372 K CA 1.369 57.768 56.287 0.187 0.000 0.866 372 K CB -0.454 32.115 32.500 0.116 0.000 1.265 372 K HN 0.486 nan 8.250 nan 0.000 0.482 373 R N 0.048 120.700 120.500 0.254 0.000 2.803 373 R HA 0.475 4.815 4.340 0.000 0.000 0.276 373 R C -0.132 176.215 176.300 0.078 0.000 0.978 373 R CA -1.025 55.180 56.100 0.175 0.000 0.939 373 R CB 1.319 31.684 30.300 0.108 0.000 1.179 373 R HN 0.016 nan 8.270 nan 0.000 0.472 374 I N 3.201 123.701 120.570 -0.117 0.000 2.517 374 I HA -0.071 4.099 4.170 0.000 0.000 0.285 374 I C 1.426 177.434 176.117 -0.182 0.000 1.106 374 I CA 0.484 61.522 61.300 -0.437 0.000 1.402 374 I CB 0.848 38.590 38.000 -0.429 0.000 1.399 374 I HN 0.624 nan 8.210 nan 0.000 0.535 375 M N 5.668 125.188 119.600 -0.133 0.000 2.257 375 M HA 0.095 4.575 4.480 0.000 0.000 0.260 375 M C 0.112 176.411 176.300 -0.002 0.000 1.102 375 M CA 1.476 56.764 55.300 -0.021 0.000 1.169 375 M CB 0.498 33.115 32.600 0.029 0.000 1.323 375 M HN 0.576 nan 8.290 nan 0.000 0.447 376 E N -1.220 119.019 120.200 0.065 0.000 2.449 376 E HA 0.510 4.860 4.350 0.000 0.000 0.278 376 E C -1.478 175.229 176.600 0.178 0.000 0.992 376 E CA -0.969 55.496 56.400 0.109 0.000 0.807 376 E CB 2.571 32.342 29.700 0.118 0.000 1.350 376 E HN -0.044 nan 8.360 nan 0.000 0.462 377 V N 0.936 120.937 119.914 0.146 0.000 2.588 377 V HA 0.492 4.612 4.120 0.000 0.000 0.304 377 V C -0.730 175.470 176.094 0.176 0.000 1.042 377 V CA -0.685 61.688 62.300 0.121 0.000 0.877 377 V CB 1.734 33.615 31.823 0.097 0.000 0.996 377 V HN 0.557 nan 8.190 nan 0.000 0.425 378 R N 3.747 124.361 120.500 0.190 0.000 2.358 378 R HA 0.405 4.745 4.340 0.000 0.000 0.309 378 R C -0.799 175.570 176.300 0.115 0.000 1.026 378 R CA -0.402 55.823 56.100 0.209 0.000 0.909 378 R CB 0.646 31.188 30.300 0.402 0.000 1.153 378 R HN 0.713 nan 8.270 nan 0.000 0.515 379 N N 3.085 121.850 118.700 0.108 0.000 2.501 379 N HA 0.187 4.927 4.740 0.000 0.000 0.245 379 N C 0.328 175.909 175.510 0.119 0.000 0.974 379 N CA -0.156 52.951 53.050 0.094 0.000 0.941 379 N CB 1.867 40.426 38.487 0.120 0.000 1.122 379 N HN 0.683 nan 8.380 nan 0.000 0.507 380 A N 3.955 126.856 122.820 0.134 0.000 2.178 380 A HA 0.015 4.335 4.320 0.000 0.000 0.218 380 A C 1.073 178.764 177.584 0.179 0.000 1.157 380 A CA 0.876 53.014 52.037 0.167 0.000 0.689 380 A CB -0.639 18.494 19.000 0.222 0.000 0.787 380 A HN 0.763 nan 8.150 nan 0.000 0.465 381 I N 0.000 120.677 120.570 0.179 0.000 2.984 381 I HA 0.000 4.170 4.170 0.000 0.000 0.288 381 I CA 0.000 61.404 61.300 0.173 0.000 1.566 381 I CB 0.000 38.136 38.000 0.226 0.000 1.214 381 I HN 0.000 nan 8.210 nan 0.000 0.494