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 3ez1_1_A DATA FIRST_RESID 5 DATA SEQUENCE ASRPALDLAR QAYEAFKARG LNLNXQRGQP ADADFDLSNG LLTVLGAEDV DATA SEQUENCE RXDGLDLRNY PGGVAGLPSA RALFAGYLDV KAENVLVWNN SSLELQGLVL DATA SEQUENCE TFALLHGVRG STGPWLSQTP KXIVTVPGYD RHFLLLQTLG FELLTVDXQS DATA SEQUENCE DGPDVDAVER LAGTDPSVKG ILFVPTYSNP GGETISLEKA RRLAGLQAAA DATA SEQUENCE PDFTIFADDA YRVHHLVEED RAEPVNFVVL ARDAGYPDRA FVFASTSKIT DATA SEQUENCE FAGAGLGFVA SSEDNIRWLS KYLGAQSIGP NKVEQARHVK FLTEYPGGLE DATA SEQUENCE GLXRDHAAII APKFRAVDEV LRAELGEGGE YATWTLPKGG YFISLDTAEP DATA SEQUENCE VADRVVKLAE AAGVSLTPAG ATYPAGQDPH NRNLRLAPTR PPVEEVRTAX DATA SEQUENCE QVVAACIRLA TEEYRAGH 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.605 177.584 0.035 0.000 1.274 5 A CA 0.000 52.056 52.037 0.032 0.000 0.836 5 A CB 0.000 19.013 19.000 0.021 0.000 0.831 6 S N -0.097 115.629 115.700 0.044 0.000 2.616 6 S HA 0.474 4.943 4.470 -0.001 0.000 0.276 6 S C 0.438 175.063 174.600 0.040 0.000 1.159 6 S CA -0.318 57.907 58.200 0.041 0.000 1.000 6 S CB 1.373 64.601 63.200 0.046 0.000 1.117 6 S HN 1.156 nan 8.310 nan 0.000 0.464 7 R N 4.867 125.386 120.500 0.033 0.000 2.073 7 R HA 0.210 4.550 4.340 -0.001 0.000 0.229 7 R C -1.288 175.024 176.300 0.019 0.000 1.120 7 R CA 1.628 57.742 56.100 0.024 0.000 0.967 7 R CB -1.382 28.933 30.300 0.026 0.000 0.862 7 R HN 0.488 nan 8.270 nan 0.000 0.436 8 P HA -0.074 nan 4.420 nan 0.000 0.215 8 P C 0.782 178.099 177.300 0.030 0.000 1.153 8 P CA 2.032 65.146 63.100 0.023 0.000 0.853 8 P CB -0.211 31.504 31.700 0.025 0.000 0.788 9 A N -0.703 122.142 122.820 0.041 0.000 1.933 9 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 9 A C 2.125 179.739 177.584 0.049 0.000 1.175 9 A CA 1.392 53.464 52.037 0.058 0.000 0.628 9 A CB -1.628 17.423 19.000 0.084 0.000 0.814 9 A HN 0.159 nan 8.150 nan 0.000 0.444 10 L N -0.058 121.184 121.223 0.032 0.000 2.093 10 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 10 L C 1.504 178.370 176.870 -0.006 0.000 1.085 10 L CA 2.276 57.119 54.840 0.004 0.000 0.755 10 L CB -0.550 41.491 42.059 -0.030 0.000 0.904 10 L HN 0.317 nan 8.230 nan 0.000 0.435 11 D N -0.604 119.796 120.400 0.001 0.000 2.103 11 D HA -0.144 4.495 4.640 -0.001 0.000 0.199 11 D C 2.326 178.635 176.300 0.016 0.000 0.978 11 D CA 1.447 55.449 54.000 0.004 0.000 0.829 11 D CB -0.214 40.589 40.800 0.005 0.000 0.981 11 D HN 0.340 nan 8.370 nan 0.000 0.464 12 L N 0.708 121.944 121.223 0.022 0.000 2.083 12 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 12 L C 2.482 179.373 176.870 0.035 0.000 1.083 12 L CA 1.144 55.999 54.840 0.026 0.000 0.752 12 L CB -0.383 41.694 42.059 0.029 0.000 0.899 12 L HN -0.019 nan 8.230 nan 0.000 0.433 13 A N -0.040 122.802 122.820 0.037 0.000 1.929 13 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 13 A C 2.382 180.013 177.584 0.078 0.000 1.176 13 A CA 1.190 53.255 52.037 0.046 0.000 0.628 13 A CB -0.368 18.648 19.000 0.026 0.000 0.816 13 A HN 0.281 nan 8.150 nan 0.000 0.444 14 R N -0.530 120.002 120.500 0.053 0.000 2.073 14 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 14 R C 2.515 178.887 176.300 0.121 0.000 1.134 14 R CA 1.842 57.990 56.100 0.080 0.000 0.952 14 R CB -0.350 29.967 30.300 0.029 0.000 0.850 14 R HN 0.665 nan 8.270 nan 0.000 0.433 15 Q N -0.243 119.597 119.800 0.066 0.000 2.124 15 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 15 Q C 2.175 178.191 176.000 0.026 0.000 0.977 15 Q CA 1.512 57.337 55.803 0.037 0.000 0.850 15 Q CB -0.107 28.637 28.738 0.010 0.000 0.901 15 Q HN 0.372 nan 8.270 nan 0.000 0.429 16 A N 0.231 123.083 122.820 0.052 0.000 1.898 16 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 16 A C 1.897 179.567 177.584 0.144 0.000 1.181 16 A CA 1.304 53.367 52.037 0.043 0.000 0.620 16 A CB -0.825 18.232 19.000 0.095 0.000 0.819 16 A HN 0.517 nan 8.150 nan 0.000 0.442 17 Y N 0.796 121.164 120.300 0.112 0.000 2.181 17 Y HA -0.166 4.384 4.550 -0.001 0.000 0.288 17 Y C 2.257 178.228 175.900 0.118 0.000 1.146 17 Y CA 2.064 60.263 58.100 0.166 0.000 1.164 17 Y CB -0.048 38.463 38.460 0.085 0.000 0.982 17 Y HN 0.320 nan 8.280 nan 0.000 0.515 18 E N 0.343 120.571 120.200 0.046 0.000 2.153 18 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 18 E C 2.354 178.881 176.600 -0.121 0.000 0.988 18 E CA 0.952 57.315 56.400 -0.062 0.000 0.811 18 E CB -0.486 29.229 29.700 0.025 0.000 0.746 18 E HN 0.610 nan 8.360 nan 0.000 0.466 19 A N 0.673 123.405 122.820 -0.147 0.000 1.877 19 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 19 A C 1.992 179.406 177.584 -0.282 0.000 1.186 19 A CA 1.162 53.051 52.037 -0.247 0.000 0.620 19 A CB -0.777 18.002 19.000 -0.368 0.000 0.822 19 A HN 0.143 nan 8.150 nan 0.000 0.443 20 F N 0.094 119.954 119.950 -0.149 0.000 2.146 20 F HA -0.070 4.457 4.527 -0.001 0.000 0.298 20 F C 2.288 177.960 175.800 -0.214 0.000 1.096 20 F CA 1.686 59.587 58.000 -0.166 0.000 1.275 20 F CB -0.264 38.638 39.000 -0.165 0.000 1.008 20 F HN 0.144 nan 8.300 nan 0.000 0.480 21 K N 0.575 120.880 120.400 -0.160 0.000 2.097 21 K HA -0.152 4.167 4.320 -0.001 0.000 0.206 21 K C 2.207 178.744 176.600 -0.105 0.000 1.049 21 K CA 1.155 57.316 56.287 -0.211 0.000 0.933 21 K CB -0.330 31.955 32.500 -0.360 0.000 0.717 21 K HN 0.231 nan 8.250 nan 0.000 0.442 22 A N 1.481 124.243 122.820 -0.097 0.000 2.019 22 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 22 A C 1.973 179.527 177.584 -0.049 0.000 1.164 22 A CA 1.137 53.133 52.037 -0.068 0.000 0.644 22 A CB -0.374 18.581 19.000 -0.074 0.000 0.805 22 A HN 0.338 nan 8.150 nan 0.000 0.449 23 R N -1.260 119.216 120.500 -0.041 0.000 2.115 23 R HA 0.046 4.386 4.340 -0.001 0.000 0.230 23 R C 1.274 177.566 176.300 -0.013 0.000 1.111 23 R CA 0.628 56.715 56.100 -0.020 0.000 0.976 23 R CB -0.437 29.869 30.300 0.009 0.000 0.870 23 R HN 0.770 nan 8.270 nan 0.000 0.445 24 G N 1.547 110.337 108.800 -0.017 0.000 2.326 24 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.286 24 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.286 24 G C -0.027 174.869 174.900 -0.006 0.000 1.096 24 G CA -0.252 44.840 45.100 -0.014 0.000 1.003 24 G HN 0.101 nan 8.290 nan 0.000 0.503 25 L N -0.459 120.762 121.223 -0.003 0.000 2.476 25 L HA 0.394 4.733 4.340 -0.001 0.000 0.255 25 L C 1.272 178.139 176.870 -0.004 0.000 1.218 25 L CA -0.292 54.548 54.840 -0.000 0.000 0.819 25 L CB 0.610 42.670 42.059 0.003 0.000 1.119 25 L HN 0.377 nan 8.230 nan 0.000 0.485 26 N N 1.104 119.801 118.700 -0.004 0.000 2.673 26 N HA 0.312 5.051 4.740 -0.001 0.000 0.265 26 N C -1.290 174.218 175.510 -0.004 0.000 1.709 26 N CA -0.146 52.903 53.050 -0.002 0.000 0.792 26 N CB 0.594 39.082 38.487 0.001 0.000 1.286 26 N HN 0.422 nan 8.380 nan 0.000 0.506 27 L N 0.315 121.531 121.223 -0.011 0.000 2.358 27 L HA 0.577 4.916 4.340 -0.001 0.000 0.268 27 L C 0.294 177.156 176.870 -0.013 0.000 1.032 27 L CA -0.752 54.078 54.840 -0.016 0.000 0.805 27 L CB 1.555 43.595 42.059 -0.032 0.000 1.253 27 L HN 0.278 nan 8.230 nan 0.000 0.452 31 R N 1.668 122.243 120.500 0.124 0.000 2.288 31 R HA 0.379 4.718 4.340 -0.001 0.000 0.330 31 R C 0.503 176.899 176.300 0.160 0.000 1.069 31 R CA 0.554 56.738 56.100 0.141 0.000 0.941 31 R CB 0.702 31.064 30.300 0.103 0.000 0.998 31 R HN 0.307 nan 8.270 nan 0.000 0.452 32 G N 3.772 112.717 108.800 0.242 0.000 3.458 32 G HA2 0.041 4.001 3.960 -0.001 0.000 0.256 32 G HA3 0.041 4.001 3.960 -0.001 0.000 0.256 32 G C -0.219 174.789 174.900 0.181 0.000 0.938 32 G CA -0.273 44.936 45.100 0.182 0.000 1.890 32 G HN 0.540 nan 8.290 nan 0.000 0.639 33 Q N 0.532 120.447 119.800 0.192 0.000 2.365 33 Q HA 0.340 4.679 4.340 -0.001 0.000 0.269 33 Q C -2.597 173.551 176.000 0.247 0.000 1.061 33 Q CA -2.087 53.852 55.803 0.227 0.000 0.816 33 Q CB 2.939 31.809 28.738 0.220 0.000 1.325 33 Q HN 0.123 nan 8.270 nan 0.000 0.446 34 P HA 0.052 nan 4.420 nan 0.000 0.272 34 P C -1.016 176.119 177.300 -0.275 0.000 1.230 34 P CA -0.037 63.066 63.100 0.004 0.000 0.788 34 P CB 0.540 32.135 31.700 -0.175 0.000 0.949 35 A N 1.500 124.171 122.820 -0.249 0.000 2.280 35 A HA 0.113 4.432 4.320 -0.001 0.000 0.268 35 A C 1.305 178.729 177.584 -0.266 0.000 1.111 35 A CA -0.089 51.842 52.037 -0.177 0.000 0.814 35 A CB -0.370 18.570 19.000 -0.098 0.000 1.093 35 A HN 0.545 nan 8.150 nan 0.000 0.498 36 D N 0.277 120.660 120.400 -0.029 0.000 2.123 36 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 36 D C 2.130 178.459 176.300 0.048 0.000 0.992 36 D CA 1.957 56.018 54.000 0.102 0.000 0.833 36 D CB -0.363 40.498 40.800 0.101 0.000 0.954 36 D HN 0.611 nan 8.370 nan 0.000 0.455 37 A N 0.978 123.784 122.820 -0.023 0.000 1.972 37 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 37 A C 1.789 179.314 177.584 -0.098 0.000 1.169 37 A CA 1.814 53.832 52.037 -0.033 0.000 0.635 37 A CB -0.455 18.520 19.000 -0.041 0.000 0.810 37 A HN 0.106 nan 8.150 nan 0.000 0.446 38 D N -0.881 119.386 120.400 -0.222 0.000 2.117 38 D HA -0.096 4.543 4.640 -0.001 0.000 0.198 38 D C 1.377 177.588 176.300 -0.149 0.000 0.982 38 D CA 1.315 55.099 54.000 -0.359 0.000 0.828 38 D CB -0.283 40.317 40.800 -0.332 0.000 0.967 38 D HN 0.486 nan 8.370 nan 0.000 0.464 39 F N 1.129 121.165 119.950 0.145 0.000 2.259 39 F HA -0.033 4.493 4.527 -0.001 0.000 0.298 39 F C 1.948 177.890 175.800 0.236 0.000 1.088 39 F CA 0.604 58.763 58.000 0.265 0.000 1.358 39 F CB -0.628 38.525 39.000 0.254 0.000 1.040 39 F HN -0.132 nan 8.300 nan 0.000 0.505 40 D N 0.486 121.060 120.400 0.290 0.000 2.182 40 D HA -0.145 4.495 4.640 -0.001 0.000 0.201 40 D C 2.376 178.792 176.300 0.194 0.000 0.986 40 D CA 0.958 55.081 54.000 0.204 0.000 0.847 40 D CB -0.488 40.387 40.800 0.124 0.000 0.942 40 D HN 0.255 nan 8.370 nan 0.000 0.467 41 L N 0.085 121.409 121.223 0.167 0.000 2.191 41 L HA -0.103 4.236 4.340 -0.001 0.000 0.212 41 L C 1.585 178.675 176.870 0.366 0.000 1.103 41 L CA 0.895 55.877 54.840 0.237 0.000 0.769 41 L CB -0.121 42.018 42.059 0.134 0.000 0.908 41 L HN -0.121 nan 8.230 nan 0.000 0.438 42 S N -0.819 115.006 115.700 0.208 0.000 2.575 42 S HA 0.096 4.566 4.470 -0.001 0.000 0.237 42 S C 1.111 175.618 174.600 -0.156 0.000 0.975 42 S CA -0.333 57.763 58.200 -0.173 0.000 0.960 42 S CB -0.052 62.814 63.200 -0.558 0.000 0.822 42 S HN 0.338 nan 8.310 nan 0.000 0.472 43 N N 2.275 121.062 118.700 0.145 0.000 2.289 43 N HA -0.056 4.684 4.740 -0.001 0.000 0.184 43 N C 1.887 177.439 175.510 0.070 0.000 1.016 43 N CA 1.097 54.250 53.050 0.171 0.000 0.872 43 N CB -0.553 38.023 38.487 0.148 0.000 0.973 43 N HN 0.537 nan 8.380 nan 0.000 0.433 44 G N 0.733 109.561 108.800 0.046 0.000 2.448 44 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.219 44 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.219 44 G C 1.517 176.383 174.900 -0.056 0.000 1.127 44 G CA 0.323 45.476 45.100 0.088 0.000 0.766 44 G HN 0.256 nan 8.290 nan 0.000 0.552 45 L N 0.543 121.487 121.223 -0.464 0.000 2.043 45 L HA -0.022 4.317 4.340 -0.001 0.000 0.212 45 L C 2.719 179.522 176.870 -0.112 0.000 1.075 45 L CA 1.393 55.946 54.840 -0.477 0.000 0.752 45 L CB -0.386 41.143 42.059 -0.883 0.000 0.891 45 L HN 0.234 nan 8.230 nan 0.000 0.432 46 L N -1.038 120.193 121.223 0.013 0.000 2.042 46 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 46 L C 1.832 178.716 176.870 0.023 0.000 1.076 46 L CA 1.895 56.764 54.840 0.048 0.000 0.749 46 L CB -1.002 41.084 42.059 0.046 0.000 0.893 46 L HN 0.548 nan 8.230 nan 0.000 0.432 47 T N -5.184 109.385 114.554 0.025 0.000 3.174 47 T HA 0.127 4.476 4.350 -0.001 0.000 0.269 47 T C 1.266 175.991 174.700 0.042 0.000 1.017 47 T CA 0.001 62.119 62.100 0.030 0.000 0.899 47 T CB 0.440 69.326 68.868 0.031 0.000 1.077 47 T HN 0.010 nan 8.240 nan 0.000 0.552 48 V N 1.070 121.013 119.914 0.048 0.000 2.427 48 V HA 0.279 4.398 4.120 -0.001 0.000 0.248 48 V C 0.763 176.891 176.094 0.057 0.000 1.051 48 V CA 1.194 63.540 62.300 0.076 0.000 1.048 48 V CB -0.262 31.631 31.823 0.116 0.000 0.666 48 V HN 0.578 nan 8.190 nan 0.000 0.456 49 L N -0.306 120.942 121.223 0.041 0.000 2.334 49 L HA 0.753 5.093 4.340 -0.001 0.000 0.275 49 L C 0.395 177.279 176.870 0.023 0.000 1.036 49 L CA 0.202 55.061 54.840 0.032 0.000 0.807 49 L CB 1.432 43.508 42.059 0.030 0.000 1.231 49 L HN 0.232 nan 8.230 nan 0.000 0.438 50 G N -0.113 108.698 108.800 0.018 0.000 3.021 50 G HA2 0.513 4.472 3.960 -0.001 0.000 0.290 50 G HA3 0.513 4.472 3.960 -0.001 0.000 0.290 50 G C 0.352 175.257 174.900 0.008 0.000 1.291 50 G CA 0.169 45.277 45.100 0.012 0.000 0.834 50 G HN 0.619 nan 8.290 nan 0.000 0.564 51 A N -1.392 121.431 122.820 0.005 0.000 2.019 51 A HA 0.259 4.579 4.320 -0.001 0.000 0.219 51 A C 2.198 179.783 177.584 0.003 0.000 1.164 51 A CA 2.613 54.651 52.037 0.002 0.000 0.644 51 A CB -0.850 18.150 19.000 0.000 0.000 0.805 51 A HN 1.132 nan 8.150 nan 0.000 0.449 52 E N -0.004 120.199 120.200 0.005 0.000 2.299 52 E HA -0.061 4.288 4.350 -0.001 0.000 0.193 52 E C 0.799 177.403 176.600 0.007 0.000 0.998 52 E CA 0.981 57.384 56.400 0.005 0.000 0.851 52 E CB -0.377 29.327 29.700 0.006 0.000 0.795 52 E HN 0.640 nan 8.360 nan 0.000 0.492 53 D N -0.042 120.364 120.400 0.009 0.000 2.525 53 D HA 0.155 4.794 4.640 -0.001 0.000 0.229 53 D C 1.270 177.576 176.300 0.010 0.000 1.202 53 D CA -0.097 53.910 54.000 0.012 0.000 0.828 53 D CB 1.102 41.913 40.800 0.018 0.000 1.008 53 D HN 0.248 nan 8.370 nan 0.000 0.493 54 V N 0.460 120.377 119.914 0.005 0.000 2.515 54 V HA -0.136 3.984 4.120 -0.001 0.000 0.250 54 V C 1.424 177.520 176.094 0.002 0.000 1.058 54 V CA 1.375 63.676 62.300 0.002 0.000 1.064 54 V CB -0.111 31.709 31.823 -0.003 0.000 0.675 54 V HN 0.174 nan 8.190 nan 0.000 0.461 58 G N 0.919 109.724 108.800 0.008 0.000 2.179 58 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.257 58 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.257 58 G C 0.090 174.997 174.900 0.010 0.000 1.010 58 G CA 0.609 45.714 45.100 0.008 0.000 0.736 58 G HN 0.380 nan 8.290 nan 0.000 0.513 59 L N -0.403 120.826 121.223 0.011 0.000 2.370 59 L HA 0.525 4.864 4.340 -0.001 0.000 0.266 59 L C -0.623 176.252 176.870 0.008 0.000 1.002 59 L CA -1.204 53.644 54.840 0.013 0.000 0.818 59 L CB 1.942 44.011 42.059 0.018 0.000 1.325 59 L HN 0.050 nan 8.230 nan 0.000 0.418 60 D N 1.943 122.346 120.400 0.005 0.000 2.316 60 D HA 0.215 4.855 4.640 -0.001 0.000 0.245 60 D C 0.834 177.130 176.300 -0.007 0.000 1.171 60 D CA -0.076 53.923 54.000 -0.003 0.000 0.856 60 D CB 1.548 42.344 40.800 -0.008 0.000 1.090 60 D HN 0.412 nan 8.370 nan 0.000 0.476 61 L N 3.566 124.784 121.223 -0.007 0.000 2.191 61 L HA -0.079 4.260 4.340 -0.001 0.000 0.212 61 L C 2.195 179.047 176.870 -0.031 0.000 1.103 61 L CA 0.821 55.656 54.840 -0.010 0.000 0.769 61 L CB -0.113 41.945 42.059 -0.001 0.000 0.908 61 L HN 0.281 nan 8.230 nan 0.000 0.438 62 R N -0.745 119.729 120.500 -0.042 0.000 2.299 62 R HA 0.032 4.372 4.340 -0.001 0.000 0.197 62 R C 0.531 176.758 176.300 -0.122 0.000 0.971 62 R CA -0.025 56.031 56.100 -0.072 0.000 1.030 62 R CB -0.189 30.075 30.300 -0.061 0.000 0.932 62 R HN 0.232 nan 8.270 nan 0.000 0.477 63 N N -0.801 117.839 118.700 -0.100 0.000 2.459 63 N HA 0.052 4.791 4.740 -0.001 0.000 0.288 63 N C 0.337 175.800 175.510 -0.079 0.000 1.186 63 N CA -0.517 52.456 53.050 -0.129 0.000 0.917 63 N CB 0.753 39.211 38.487 -0.049 0.000 1.219 63 N HN -0.222 nan 8.380 nan 0.000 0.525 64 Y N 0.390 120.687 120.300 -0.006 0.000 2.128 64 Y HA 0.019 4.568 4.550 -0.001 0.000 0.284 64 Y C -1.013 174.886 175.900 -0.003 0.000 1.154 64 Y CA 0.914 59.010 58.100 -0.006 0.000 1.149 64 Y CB -1.781 36.676 38.460 -0.004 0.000 0.976 64 Y HN 0.469 nan 8.280 nan 0.000 0.505 65 P HA 0.157 nan 4.420 nan 0.000 0.265 65 P C 0.803 178.143 177.300 0.068 0.000 1.187 65 P CA 1.765 64.920 63.100 0.092 0.000 0.766 65 P CB 0.634 32.373 31.700 0.066 0.000 0.820 66 G N 0.446 109.280 108.800 0.056 0.000 3.465 66 G HA2 0.351 4.310 3.960 -0.001 0.000 0.219 66 G HA3 0.351 4.310 3.960 -0.001 0.000 0.219 66 G C 0.253 175.185 174.900 0.052 0.000 0.984 66 G CA 0.653 45.782 45.100 0.049 0.000 0.864 66 G HN 0.979 nan 8.290 nan 0.000 0.485 67 G N -1.267 107.567 108.800 0.057 0.000 2.675 67 G HA2 0.179 4.138 3.960 -0.001 0.000 0.686 67 G HA3 0.179 4.138 3.960 -0.001 0.000 0.686 67 G C 0.683 175.640 174.900 0.095 0.000 1.215 67 G CA -0.044 45.092 45.100 0.061 0.000 0.777 67 G HN 1.139 nan 8.290 nan 0.000 0.638 68 V N 1.084 121.067 119.914 0.114 0.000 2.626 68 V HA -0.010 4.109 4.120 -0.001 0.000 0.252 68 V C 3.120 179.384 176.094 0.284 0.000 1.067 68 V CA 3.169 65.598 62.300 0.215 0.000 1.081 68 V CB -0.748 31.177 31.823 0.170 0.000 0.686 68 V HN 1.749 nan 8.190 nan 0.000 0.468 69 A N -0.787 122.142 122.820 0.181 0.000 2.209 69 A HA 0.435 4.755 4.320 -0.001 0.000 0.212 69 A C 1.339 179.035 177.584 0.187 0.000 1.158 69 A CA 1.143 53.290 52.037 0.183 0.000 0.742 69 A CB -0.616 18.454 19.000 0.117 0.000 0.790 69 A HN 1.131 nan 8.150 nan 0.000 0.472 70 G N -1.799 107.097 108.800 0.159 0.000 2.566 70 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.599 70 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.599 70 G C -0.455 174.496 174.900 0.085 0.000 1.292 70 G CA -0.535 44.637 45.100 0.121 0.000 0.922 70 G HN 0.564 nan 8.290 nan 0.000 0.514 71 L N 1.378 122.643 121.223 0.070 0.000 2.490 71 L HA 0.180 4.520 4.340 -0.001 0.000 0.274 71 L C -0.775 176.120 176.870 0.042 0.000 1.201 71 L CA -1.134 53.736 54.840 0.049 0.000 0.869 71 L CB 1.047 43.130 42.059 0.041 0.000 1.123 71 L HN 0.419 nan 8.230 nan 0.000 0.484 72 P HA -0.164 nan 4.420 nan 0.000 0.216 72 P C 1.416 178.717 177.300 0.001 0.000 1.153 72 P CA 1.214 64.326 63.100 0.020 0.000 0.858 72 P CB 0.273 31.982 31.700 0.015 0.000 0.789 73 S N -0.825 114.869 115.700 -0.009 0.000 2.383 73 S HA -0.094 4.375 4.470 -0.001 0.000 0.227 73 S C 2.026 176.577 174.600 -0.082 0.000 1.026 73 S CA 1.251 59.427 58.200 -0.040 0.000 0.981 73 S CB -0.973 62.206 63.200 -0.034 0.000 0.818 73 S HN 0.144 nan 8.310 nan 0.000 0.472 74 A N 2.025 124.820 122.820 -0.042 0.000 1.877 74 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 74 A C 2.134 179.713 177.584 -0.007 0.000 1.186 74 A CA 1.339 53.353 52.037 -0.039 0.000 0.620 74 A CB -0.488 18.574 19.000 0.104 0.000 0.822 74 A HN 0.407 nan 8.150 nan 0.000 0.443 75 R N -0.423 120.102 120.500 0.042 0.000 2.091 75 R HA -0.090 4.249 4.340 -0.001 0.000 0.238 75 R C 2.428 178.735 176.300 0.012 0.000 1.136 75 R CA 1.322 57.457 56.100 0.058 0.000 0.959 75 R CB -0.469 29.869 30.300 0.062 0.000 0.856 75 R HN 0.520 nan 8.270 nan 0.000 0.437 76 A N 0.892 123.695 122.820 -0.029 0.000 1.898 76 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 76 A C 2.049 179.578 177.584 -0.092 0.000 1.181 76 A CA 0.947 52.959 52.037 -0.043 0.000 0.620 76 A CB -0.410 18.565 19.000 -0.041 0.000 0.819 76 A HN 0.222 nan 8.150 nan 0.000 0.442 77 L N -1.348 119.748 121.223 -0.212 0.000 2.005 77 L HA -0.016 4.324 4.340 -0.001 0.000 0.207 77 L C 1.956 178.614 176.870 -0.354 0.000 1.072 77 L CA 1.958 56.584 54.840 -0.357 0.000 0.744 77 L CB -0.736 40.946 42.059 -0.628 0.000 0.895 77 L HN 0.340 nan 8.230 nan 0.000 0.433 78 F N -0.289 119.551 119.950 -0.183 0.000 2.699 78 F HA 0.100 4.627 4.527 -0.001 0.000 0.298 78 F C 2.302 178.082 175.800 -0.033 0.000 1.154 78 F CA 0.533 58.357 58.000 -0.294 0.000 1.457 78 F CB -1.407 37.010 39.000 -0.972 0.000 1.106 78 F HN 0.175 nan 8.300 nan 0.000 0.585 79 A N 0.483 123.369 122.820 0.110 0.000 1.873 79 A HA 0.008 4.327 4.320 -0.001 0.000 0.215 79 A C 2.644 180.304 177.584 0.127 0.000 1.186 79 A CA 1.620 53.726 52.037 0.115 0.000 0.616 79 A CB -1.446 17.589 19.000 0.059 0.000 0.823 79 A HN 0.370 nan 8.150 nan 0.000 0.442 80 G N -1.819 107.034 108.800 0.089 0.000 2.422 80 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.218 80 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.218 80 G C 1.522 176.512 174.900 0.149 0.000 1.146 80 G CA 1.268 46.418 45.100 0.083 0.000 0.769 80 G HN 0.550 nan 8.290 nan 0.000 0.547 81 Y N 0.990 121.349 120.300 0.097 0.000 2.070 81 Y HA -0.028 4.521 4.550 -0.001 0.000 0.280 81 Y C 2.271 178.292 175.900 0.201 0.000 1.148 81 Y CA 1.511 59.726 58.100 0.191 0.000 1.125 81 Y CB -0.161 38.507 38.460 0.347 0.000 0.975 81 Y HN 0.079 nan 8.280 nan 0.000 0.492 82 L N 0.554 122.068 121.223 0.485 0.000 2.627 82 L HA 0.036 4.375 4.340 -0.001 0.000 0.232 82 L C -0.254 176.722 176.870 0.176 0.000 1.150 82 L CA 0.453 55.498 54.840 0.341 0.000 0.917 82 L CB -0.413 41.872 42.059 0.376 0.000 1.104 82 L HN 0.207 nan 8.230 nan 0.000 0.445 83 D N 0.088 120.567 120.400 0.131 0.000 2.772 83 D HA -0.138 4.501 4.640 -0.001 0.000 0.233 83 D C 0.029 176.368 176.300 0.064 0.000 1.143 83 D CA 1.154 55.199 54.000 0.074 0.000 0.700 83 D CB -1.522 39.305 40.800 0.045 0.000 1.076 83 D HN 0.326 nan 8.370 nan 0.000 0.430 84 V N -4.383 115.578 119.914 0.079 0.000 3.139 84 V HA 0.672 4.791 4.120 -0.001 0.000 0.310 84 V C 0.437 176.561 176.094 0.050 0.000 1.260 84 V CA -1.051 61.284 62.300 0.059 0.000 1.064 84 V CB 2.104 33.967 31.823 0.066 0.000 1.160 84 V HN -0.099 nan 8.190 nan 0.000 0.470 85 K N -0.203 120.220 120.400 0.039 0.000 2.177 85 K HA 0.752 5.071 4.320 -0.001 0.000 0.238 85 K C 1.193 177.815 176.600 0.037 0.000 1.015 85 K CA -0.160 56.145 56.287 0.031 0.000 0.922 85 K CB 1.617 34.130 32.500 0.020 0.000 1.127 85 K HN 0.817 nan 8.250 nan 0.000 0.469 86 A N 1.407 124.244 122.820 0.030 0.000 1.933 86 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 86 A C 1.885 179.493 177.584 0.040 0.000 1.175 86 A CA 1.772 53.829 52.037 0.034 0.000 0.628 86 A CB -0.608 18.405 19.000 0.022 0.000 0.814 86 A HN 0.889 nan 8.150 nan 0.000 0.444 87 E N 0.707 120.926 120.200 0.031 0.000 2.204 87 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 87 E C 1.241 177.859 176.600 0.029 0.000 0.990 87 E CA 1.670 58.088 56.400 0.029 0.000 0.821 87 E CB -0.776 28.936 29.700 0.019 0.000 0.750 87 E HN 0.783 nan 8.360 nan 0.000 0.477 88 N N 0.421 119.138 118.700 0.028 0.000 2.354 88 N HA 0.012 4.751 4.740 -0.001 0.000 0.179 88 N C 0.159 175.691 175.510 0.036 0.000 1.021 88 N CA 0.414 53.474 53.050 0.017 0.000 0.887 88 N CB 0.455 38.951 38.487 0.015 0.000 0.974 88 N HN -0.064 nan 8.380 nan 0.000 0.437 89 V N 1.463 121.420 119.914 0.072 0.000 2.644 89 V HA 0.340 4.459 4.120 -0.001 0.000 0.295 89 V C -0.240 175.928 176.094 0.123 0.000 1.053 89 V CA -0.668 61.701 62.300 0.115 0.000 0.987 89 V CB 1.743 33.650 31.823 0.139 0.000 1.006 89 V HN 0.108 nan 8.190 nan 0.000 0.472 90 L N 4.478 125.797 121.223 0.160 0.000 2.441 90 L HA 0.649 4.988 4.340 -0.001 0.000 0.270 90 L C -1.092 175.930 176.870 0.253 0.000 0.973 90 L CA -0.329 54.622 54.840 0.186 0.000 0.842 90 L CB 1.821 43.979 42.059 0.165 0.000 1.239 90 L HN 0.449 nan 8.230 nan 0.000 0.406 91 V N 5.554 125.621 119.914 0.255 0.000 2.394 91 V HA 0.335 4.455 4.120 -0.001 0.000 0.282 91 V C -0.158 176.148 176.094 0.353 0.000 1.031 91 V CA -0.274 62.181 62.300 0.259 0.000 0.881 91 V CB 1.273 33.198 31.823 0.169 0.000 0.982 91 V HN 0.851 nan 8.190 nan 0.000 0.451 92 W N 3.708 125.059 121.300 0.085 0.000 2.127 92 W HA 0.339 4.998 4.660 -0.001 0.000 0.639 92 W C 0.326 176.871 176.519 0.042 0.000 1.437 92 W CA -0.369 57.018 57.345 0.070 0.000 0.964 92 W CB 1.326 30.836 29.460 0.083 0.000 3.456 92 W HN 0.523 nan 8.180 nan 0.000 0.747 93 N N 0.468 119.082 118.700 -0.143 0.000 2.725 93 N HA -0.041 4.699 4.740 -0.001 0.000 0.285 93 N C 0.726 176.227 175.510 -0.014 0.000 1.353 93 N CA 0.260 53.211 53.050 -0.164 0.000 0.805 93 N CB -0.974 37.355 38.487 -0.265 0.000 1.114 93 N HN 0.295 nan 8.380 nan 0.000 0.441 94 N N -0.282 118.421 118.700 0.004 0.000 2.398 94 N HA -0.007 4.733 4.740 -0.001 0.000 0.188 94 N C -0.480 175.044 175.510 0.024 0.000 1.122 94 N CA 0.161 53.220 53.050 0.016 0.000 0.866 94 N CB 0.249 38.751 38.487 0.025 0.000 0.970 94 N HN 0.115 nan 8.380 nan 0.000 0.462 95 S N -0.784 114.945 115.700 0.049 0.000 2.614 95 S HA 0.327 4.796 4.470 -0.001 0.000 0.288 95 S C 0.384 174.992 174.600 0.014 0.000 1.137 95 S CA -0.642 57.571 58.200 0.021 0.000 0.992 95 S CB 1.554 64.768 63.200 0.025 0.000 1.026 95 S HN 0.144 nan 8.310 nan 0.000 0.486 96 S N 3.807 119.471 115.700 -0.059 0.000 2.387 96 S HA -0.039 4.430 4.470 -0.001 0.000 0.226 96 S C 1.763 176.284 174.600 -0.133 0.000 1.026 96 S CA 1.086 59.231 58.200 -0.092 0.000 0.972 96 S CB -0.429 62.664 63.200 -0.178 0.000 0.814 96 S HN 0.708 nan 8.310 nan 0.000 0.477 97 L N 2.185 123.333 121.223 -0.124 0.000 2.083 97 L HA 0.023 4.363 4.340 -0.001 0.000 0.209 97 L C 2.319 179.096 176.870 -0.156 0.000 1.083 97 L CA 2.118 56.867 54.840 -0.151 0.000 0.752 97 L CB -0.738 41.259 42.059 -0.104 0.000 0.899 97 L HN 0.429 nan 8.230 nan 0.000 0.433 98 E N -0.920 119.229 120.200 -0.085 0.000 2.051 98 E HA -0.256 4.094 4.350 -0.001 0.000 0.192 98 E C 2.159 178.699 176.600 -0.099 0.000 0.991 98 E CA 1.285 57.650 56.400 -0.059 0.000 0.799 98 E CB -0.179 29.547 29.700 0.042 0.000 0.748 98 E HN 0.395 nan 8.360 nan 0.000 0.449 99 L N 1.293 122.485 121.223 -0.051 0.000 2.131 99 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 99 L C 2.107 178.950 176.870 -0.045 0.000 1.092 99 L CA 1.647 56.480 54.840 -0.012 0.000 0.759 99 L CB -0.290 41.872 42.059 0.170 0.000 0.903 99 L HN 0.157 nan 8.230 nan 0.000 0.435 100 Q N -1.230 118.333 119.800 -0.394 0.000 2.083 100 Q HA -0.076 4.264 4.340 -0.001 0.000 0.198 100 Q C 2.131 177.893 176.000 -0.396 0.000 0.969 100 Q CA 1.272 56.643 55.803 -0.720 0.000 0.838 100 Q CB -0.549 27.644 28.738 -0.909 0.000 0.900 100 Q HN 0.621 nan 8.270 nan 0.000 0.436 101 G N 0.849 109.461 108.800 -0.314 0.000 2.422 101 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 101 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 101 G C 1.387 176.080 174.900 -0.345 0.000 1.146 101 G CA 0.527 45.464 45.100 -0.271 0.000 0.769 101 G HN 0.144 nan 8.290 nan 0.000 0.547 102 L N 0.060 121.043 121.223 -0.400 0.000 2.027 102 L HA -0.055 4.284 4.340 -0.001 0.000 0.206 102 L C 3.001 179.311 176.870 -0.933 0.000 1.074 102 L CA 0.472 54.871 54.840 -0.736 0.000 0.745 102 L CB -0.521 41.184 42.059 -0.591 0.000 0.898 102 L HN 0.078 nan 8.230 nan 0.000 0.433 103 V N 0.163 119.865 119.914 -0.353 0.000 2.343 103 V HA -0.286 3.834 4.120 -0.001 0.000 0.247 103 V C 2.384 178.431 176.094 -0.078 0.000 1.051 103 V CA 1.654 63.933 62.300 -0.034 0.000 1.036 103 V CB -0.401 31.544 31.823 0.204 0.000 0.654 103 V HN 0.339 nan 8.190 nan 0.000 0.451 104 L N -0.420 120.682 121.223 -0.202 0.000 2.093 104 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 104 L C 2.591 179.386 176.870 -0.125 0.000 1.085 104 L CA 1.796 56.528 54.840 -0.180 0.000 0.755 104 L CB -0.885 41.032 42.059 -0.237 0.000 0.904 104 L HN 0.350 nan 8.230 nan 0.000 0.435 105 T N -0.403 113.988 114.554 -0.272 0.000 2.777 105 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 105 T C 1.592 176.143 174.700 -0.249 0.000 1.040 105 T CA 1.162 63.088 62.100 -0.290 0.000 1.141 105 T CB -0.234 68.401 68.868 -0.389 0.000 0.868 105 T HN 0.075 nan 8.240 nan 0.000 0.444 106 F N 1.925 121.773 119.950 -0.171 0.000 2.171 106 F HA 0.122 4.649 4.527 -0.001 0.000 0.300 106 F C 2.651 178.381 175.800 -0.116 0.000 1.090 106 F CA 0.056 57.942 58.000 -0.190 0.000 1.293 106 F CB -1.394 37.415 39.000 -0.318 0.000 1.013 106 F HN 0.144 nan 8.300 nan 0.000 0.486 107 A N 0.237 123.070 122.820 0.022 0.000 1.933 107 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 107 A C 2.309 179.633 177.584 -0.433 0.000 1.175 107 A CA 1.383 53.131 52.037 -0.483 0.000 0.628 107 A CB -1.062 17.248 19.000 -1.151 0.000 0.814 107 A HN 0.379 nan 8.150 nan 0.000 0.444 108 L N -1.267 119.831 121.223 -0.208 0.000 2.027 108 L HA -0.144 4.195 4.340 -0.001 0.000 0.206 108 L C 2.388 179.148 176.870 -0.183 0.000 1.074 108 L CA 0.784 55.549 54.840 -0.125 0.000 0.745 108 L CB -0.450 41.513 42.059 -0.160 0.000 0.898 108 L HN 0.281 nan 8.230 nan 0.000 0.433 109 L N -1.312 119.708 121.223 -0.338 0.000 2.109 109 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 109 L C 2.307 178.818 176.870 -0.599 0.000 1.086 109 L CA 1.655 56.166 54.840 -0.548 0.000 0.760 109 L CB -0.696 40.854 42.059 -0.848 0.000 0.910 109 L HN 0.313 nan 8.230 nan 0.000 0.437 110 H N -2.095 116.908 119.070 -0.112 0.000 3.091 110 H HA 0.512 5.067 4.556 -0.001 0.000 0.249 110 H C 0.991 176.343 175.328 0.041 0.000 0.985 110 H CA 0.615 56.620 56.048 -0.071 0.000 1.177 110 H CB 0.449 30.014 29.762 -0.328 0.000 1.456 110 H HN 0.144 nan 8.280 nan 0.000 0.467 111 G N 1.699 110.536 108.800 0.060 0.000 2.719 111 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.686 111 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.686 111 G C 0.038 174.904 174.900 -0.057 0.000 1.201 111 G CA -0.272 44.801 45.100 -0.046 0.000 0.768 111 G HN 0.475 nan 8.290 nan 0.000 0.629 112 V N 0.664 120.364 119.914 -0.358 0.000 3.546 112 V HA 0.594 4.714 4.120 -0.001 0.000 0.296 112 V C 2.143 177.925 176.094 -0.519 0.000 1.082 112 V CA 0.950 62.794 62.300 -0.759 0.000 1.086 112 V CB 0.836 32.302 31.823 -0.595 0.000 1.174 112 V HN 1.346 nan 8.190 nan 0.000 0.464 113 R N 1.159 121.247 120.500 -0.687 0.000 2.112 113 R HA -0.117 4.222 4.340 -0.001 0.000 0.242 113 R C 1.713 177.973 176.300 -0.067 0.000 1.137 113 R CA 2.379 58.312 56.100 -0.280 0.000 0.944 113 R CB -1.073 29.115 30.300 -0.187 0.000 0.857 113 R HN 1.018 nan 8.270 nan 0.000 0.435 114 G N -0.132 108.654 108.800 -0.024 0.000 3.314 114 G HA2 0.113 4.073 3.960 -0.001 0.000 0.238 114 G HA3 0.113 4.073 3.960 -0.001 0.000 0.238 114 G C -0.471 174.489 174.900 0.100 0.000 1.184 114 G CA -0.328 44.804 45.100 0.054 0.000 0.806 114 G HN 0.196 nan 8.290 nan 0.000 0.536 115 S N -0.208 115.559 115.700 0.112 0.000 2.601 115 S HA 0.321 4.790 4.470 -0.001 0.000 0.271 115 S C 1.652 176.339 174.600 0.145 0.000 1.305 115 S CA 0.082 58.391 58.200 0.182 0.000 1.022 115 S CB 1.526 64.877 63.200 0.252 0.000 0.940 115 S HN 0.403 nan 8.310 nan 0.000 0.525 116 T N -1.113 113.529 114.554 0.147 0.000 3.065 116 T HA 0.450 4.800 4.350 -0.001 0.000 0.252 116 T C 0.712 175.484 174.700 0.120 0.000 1.099 116 T CA 0.235 62.403 62.100 0.114 0.000 1.063 116 T CB 0.049 68.972 68.868 0.092 0.000 0.948 116 T HN 0.787 nan 8.240 nan 0.000 0.506 117 G N 1.128 110.023 108.800 0.157 0.000 2.495 117 G HA2 0.557 4.517 3.960 -0.001 0.000 0.294 117 G HA3 0.557 4.517 3.960 -0.001 0.000 0.294 117 G C -3.465 171.556 174.900 0.203 0.000 1.397 117 G CA -1.299 43.892 45.100 0.151 0.000 0.790 117 G HN -0.070 nan 8.290 nan 0.000 0.486 118 P HA 0.172 nan 4.420 nan 0.000 0.271 118 P C 0.173 177.623 177.300 0.249 0.000 1.216 118 P CA -0.384 62.802 63.100 0.143 0.000 0.771 118 P CB 0.702 32.430 31.700 0.046 0.000 0.864 119 W N 2.401 123.699 121.300 -0.003 0.000 2.350 119 W HA -0.078 4.582 4.660 -0.001 0.000 0.289 119 W C 2.109 178.561 176.519 -0.111 0.000 1.215 119 W CA 0.492 57.821 57.345 -0.026 0.000 1.236 119 W CB -1.686 27.782 29.460 0.015 0.000 1.130 119 W HN 0.359 nan 8.180 nan 0.000 0.541 120 L N 1.134 122.400 121.223 0.072 0.000 2.081 120 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 120 L C 2.116 178.962 176.870 -0.039 0.000 1.080 120 L CA 2.316 57.122 54.840 -0.057 0.000 0.754 120 L CB -0.624 41.383 42.059 -0.087 0.000 0.893 120 L HN 0.005 nan 8.230 nan 0.000 0.433 121 S N -1.927 113.775 115.700 0.002 0.000 2.679 121 S HA 0.103 4.572 4.470 -0.001 0.000 0.233 121 S C 0.918 175.522 174.600 0.008 0.000 0.951 121 S CA -0.341 57.859 58.200 0.001 0.000 0.973 121 S CB 0.149 63.357 63.200 0.012 0.000 0.778 121 S HN 0.662 nan 8.310 nan 0.000 0.477 122 Q N 1.411 121.212 119.800 0.003 0.000 2.112 122 Q HA 0.141 4.481 4.340 -0.001 0.000 0.222 122 Q C -0.298 175.681 176.000 -0.034 0.000 0.798 122 Q CA 0.246 56.044 55.803 -0.008 0.000 1.060 122 Q CB 0.854 29.593 28.738 0.001 0.000 1.184 122 Q HN 0.809 nan 8.270 nan 0.000 0.475 123 T N -0.223 114.305 114.554 -0.043 0.000 3.506 123 T HA -0.124 4.226 4.350 -0.001 0.000 0.407 123 T C -2.431 172.238 174.700 -0.053 0.000 0.766 123 T CA -0.137 61.933 62.100 -0.050 0.000 2.070 123 T CB -1.595 67.254 68.868 -0.033 0.000 1.712 123 T HN 0.141 nan 8.240 nan 0.000 0.692 124 P HA 0.543 nan 4.420 nan 0.000 0.276 124 P C -0.047 177.312 177.300 0.098 0.000 1.230 124 P CA -0.272 62.805 63.100 -0.039 0.000 0.776 124 P CB 0.982 32.623 31.700 -0.098 0.000 0.888 128 V N 1.261 121.201 119.914 0.044 0.000 2.960 128 V HA 0.880 4.999 4.120 -0.001 0.000 0.315 128 V C 0.040 176.198 176.094 0.108 0.000 1.087 128 V CA -0.626 61.748 62.300 0.122 0.000 0.982 128 V CB 1.847 33.814 31.823 0.240 0.000 1.039 128 V HN 0.799 nan 8.190 nan 0.000 0.437 129 T N 0.738 115.395 114.554 0.171 0.000 2.837 129 T HA 0.754 5.103 4.350 -0.001 0.000 0.285 129 T C -0.231 174.540 174.700 0.118 0.000 0.984 129 T CA -0.305 61.861 62.100 0.109 0.000 1.049 129 T CB 1.106 70.043 68.868 0.116 0.000 0.947 129 T HN 1.893 nan 8.240 nan 0.000 0.472 130 V N 0.153 120.063 119.914 -0.006 0.000 2.531 130 V HA 0.720 4.839 4.120 -0.001 0.000 0.301 130 V C -3.031 172.941 176.094 -0.204 0.000 1.034 130 V CA -2.861 59.318 62.300 -0.202 0.000 0.865 130 V CB 1.166 32.804 31.823 -0.307 0.000 0.995 130 V HN 0.724 nan 8.190 nan 0.000 0.424 131 P HA 0.557 nan 4.420 nan 0.000 0.271 131 P C 0.282 177.548 177.300 -0.057 0.000 1.216 131 P CA 0.548 63.432 63.100 -0.360 0.000 0.771 131 P CB 1.266 32.860 31.700 -0.178 0.000 0.864 132 G N 1.073 109.926 108.800 0.089 0.000 3.222 132 G HA2 0.392 4.352 3.960 -0.001 0.000 0.263 132 G HA3 0.392 4.352 3.960 -0.001 0.000 0.263 132 G C -1.814 173.092 174.900 0.010 0.000 1.312 132 G CA -0.328 44.879 45.100 0.178 0.000 0.934 132 G HN 0.343 nan 8.290 nan 0.000 0.577 133 Y N 1.881 121.931 120.300 -0.417 0.000 2.350 133 Y HA 0.260 4.809 4.550 -0.001 0.000 0.340 133 Y C 1.582 176.914 175.900 -0.947 0.000 1.006 133 Y CA -1.530 56.231 58.100 -0.566 0.000 1.166 133 Y CB 1.133 39.285 38.460 -0.513 0.000 1.168 133 Y HN 0.612 nan 8.280 nan 0.000 0.502 134 D N 4.069 124.109 120.400 -0.601 0.000 2.182 134 D HA -0.228 4.411 4.640 -0.001 0.000 0.201 134 D C 1.361 177.286 176.300 -0.624 0.000 0.986 134 D CA 1.494 55.214 54.000 -0.467 0.000 0.847 134 D CB -0.084 40.615 40.800 -0.167 0.000 0.942 134 D HN 0.677 nan 8.370 nan 0.000 0.467 135 R N -0.591 119.255 120.500 -1.090 0.000 2.115 135 R HA 0.006 4.345 4.340 -0.001 0.000 0.226 135 R C 2.389 178.298 176.300 -0.652 0.000 1.100 135 R CA 0.984 56.556 56.100 -0.881 0.000 0.980 135 R CB -0.571 29.095 30.300 -1.057 0.000 0.875 135 R HN 0.474 nan 8.270 nan 0.000 0.445 136 H N -0.331 118.291 119.070 -0.748 0.000 2.353 136 H HA -0.102 4.453 4.556 -0.001 0.000 0.300 136 H C 1.610 176.778 175.328 -0.266 0.000 1.090 136 H CA 1.367 57.144 56.048 -0.451 0.000 1.327 136 H CB 0.026 29.554 29.762 -0.391 0.000 1.383 136 H HN 0.105 nan 8.280 nan 0.000 0.508 137 F N -0.011 119.912 119.950 -0.044 0.000 2.146 137 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 137 F C 2.301 178.064 175.800 -0.061 0.000 1.096 137 F CA 0.387 58.360 58.000 -0.045 0.000 1.275 137 F CB -0.987 37.994 39.000 -0.031 0.000 1.008 137 F HN 0.107 nan 8.300 nan 0.000 0.480 138 L N 0.103 121.358 121.223 0.053 0.000 2.017 138 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 138 L C 2.259 179.113 176.870 -0.026 0.000 1.073 138 L CA 1.427 56.263 54.840 -0.006 0.000 0.745 138 L CB -1.098 40.916 42.059 -0.074 0.000 0.894 138 L HN 0.155 nan 8.230 nan 0.000 0.432 139 L N -0.840 120.339 121.223 -0.072 0.000 2.017 139 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 139 L C 2.313 179.172 176.870 -0.019 0.000 1.073 139 L CA 1.901 56.696 54.840 -0.075 0.000 0.745 139 L CB -0.730 41.253 42.059 -0.126 0.000 0.894 139 L HN 0.304 nan 8.230 nan 0.000 0.432 140 L N -1.068 120.155 121.223 -0.001 0.000 2.056 140 L HA -0.213 4.126 4.340 -0.001 0.000 0.207 140 L C 2.644 179.633 176.870 0.198 0.000 1.078 140 L CA 1.374 56.266 54.840 0.087 0.000 0.749 140 L CB -0.571 41.461 42.059 -0.046 0.000 0.901 140 L HN 0.375 nan 8.230 nan 0.000 0.433 141 Q N -0.845 119.024 119.800 0.114 0.000 2.167 141 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 141 Q C 2.181 178.208 176.000 0.044 0.000 0.970 141 Q CA 1.805 57.658 55.803 0.083 0.000 0.855 141 Q CB -0.140 28.635 28.738 0.061 0.000 0.911 141 Q HN 0.488 nan 8.270 nan 0.000 0.438 142 T N 1.429 115.999 114.554 0.026 0.000 2.737 142 T HA -0.088 4.261 4.350 -0.001 0.000 0.265 142 T C 1.778 176.470 174.700 -0.013 0.000 1.038 142 T CA 0.867 62.964 62.100 -0.005 0.000 1.144 142 T CB -0.162 68.692 68.868 -0.023 0.000 0.866 142 T HN 0.188 nan 8.240 nan 0.000 0.434 143 L N 0.294 121.525 121.223 0.013 0.000 2.362 143 L HA 0.127 4.467 4.340 -0.001 0.000 0.219 143 L C 2.005 178.805 176.870 -0.117 0.000 1.134 143 L CA 0.878 55.708 54.840 -0.017 0.000 0.807 143 L CB -0.401 41.705 42.059 0.079 0.000 0.927 143 L HN 0.580 nan 8.230 nan 0.000 0.447 144 G N -1.537 107.212 108.800 -0.085 0.000 2.175 144 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.182 144 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.182 144 G C 0.046 174.824 174.900 -0.203 0.000 1.003 144 G CA -0.734 44.267 45.100 -0.164 0.000 0.666 144 G HN 0.091 nan 8.290 nan 0.000 0.506 145 F N 1.214 121.150 119.950 -0.024 0.000 2.382 145 F HA 0.574 5.100 4.527 -0.001 0.000 0.331 145 F C 0.908 176.693 175.800 -0.026 0.000 1.121 145 F CA -0.357 57.628 58.000 -0.025 0.000 1.183 145 F CB 1.027 40.006 39.000 -0.035 0.000 1.207 145 F HN 0.083 nan 8.300 nan 0.000 0.555 146 E N 3.077 123.382 120.200 0.176 0.000 2.134 146 E HA 0.357 4.707 4.350 -0.001 0.000 0.278 146 E C -1.298 175.347 176.600 0.076 0.000 0.959 146 E CA -0.578 55.873 56.400 0.084 0.000 0.783 146 E CB 0.759 30.483 29.700 0.040 0.000 1.095 146 E HN 0.538 nan 8.360 nan 0.000 0.399 147 L N 5.965 127.210 121.223 0.037 0.000 2.313 147 L HA 0.274 4.614 4.340 -0.001 0.000 0.282 147 L C -0.302 176.557 176.870 -0.019 0.000 1.092 147 L CA -0.362 54.478 54.840 0.001 0.000 0.831 147 L CB 0.351 42.384 42.059 -0.044 0.000 1.159 147 L HN 0.473 nan 8.230 nan 0.000 0.442 148 L N 3.845 125.063 121.223 -0.009 0.000 2.276 148 L HA 0.366 4.705 4.340 -0.001 0.000 0.286 148 L C 0.511 177.374 176.870 -0.013 0.000 1.024 148 L CA -0.539 54.296 54.840 -0.009 0.000 0.826 148 L CB 1.605 43.667 42.059 0.006 0.000 1.211 148 L HN 0.619 nan 8.230 nan 0.000 0.422 149 T N 0.555 115.095 114.554 -0.022 0.000 2.909 149 T HA 0.600 4.949 4.350 -0.001 0.000 0.289 149 T C -0.067 174.636 174.700 0.004 0.000 1.005 149 T CA -0.705 61.385 62.100 -0.018 0.000 1.084 149 T CB 1.752 70.606 68.868 -0.024 0.000 0.975 149 T HN 0.360 nan 8.240 nan 0.000 0.509 150 V N -0.634 119.284 119.914 0.007 0.000 2.789 150 V HA 0.616 4.735 4.120 -0.001 0.000 0.311 150 V C -0.739 175.362 176.094 0.012 0.000 1.073 150 V CA -1.187 61.116 62.300 0.005 0.000 0.921 150 V CB 1.800 33.613 31.823 -0.016 0.000 1.009 150 V HN 0.847 nan 8.190 nan 0.000 0.426 154 S N 0.501 116.221 115.700 0.033 0.000 2.383 154 S HA -0.153 4.317 4.470 -0.001 0.000 0.229 154 S C 0.876 175.507 174.600 0.052 0.000 1.030 154 S CA 2.429 60.654 58.200 0.041 0.000 1.002 154 S CB -0.113 63.105 63.200 0.029 0.000 0.829 154 S HN 0.686 nan 8.310 nan 0.000 0.467 155 D N -0.571 119.855 120.400 0.044 0.000 2.463 155 D HA 0.433 5.072 4.640 -0.001 0.000 0.224 155 D C 0.716 177.053 176.300 0.061 0.000 1.174 155 D CA 0.492 54.522 54.000 0.050 0.000 0.829 155 D CB -0.100 40.721 40.800 0.036 0.000 0.993 155 D HN 0.504 nan 8.370 nan 0.000 0.497 156 G N 0.248 109.088 108.800 0.067 0.000 2.331 156 G HA2 0.044 4.003 3.960 -0.001 0.000 0.402 156 G HA3 0.044 4.003 3.960 -0.001 0.000 0.402 156 G C -3.132 171.773 174.900 0.009 0.000 1.275 156 G CA -1.010 44.133 45.100 0.071 0.000 1.003 156 G HN 0.061 nan 8.290 nan 0.000 0.500 157 P HA 0.307 nan 4.420 nan 0.000 0.272 157 P C -0.644 176.608 177.300 -0.081 0.000 1.240 157 P CA -0.207 62.820 63.100 -0.121 0.000 0.791 157 P CB 0.541 32.051 31.700 -0.316 0.000 0.978 158 D N 0.778 121.143 120.400 -0.058 0.000 2.416 158 D HA 0.009 4.648 4.640 -0.001 0.000 0.240 158 D C 0.965 177.235 176.300 -0.050 0.000 1.250 158 D CA 0.188 54.166 54.000 -0.036 0.000 0.967 158 D CB -0.360 40.431 40.800 -0.016 0.000 1.059 158 D HN -0.108 nan 8.370 nan 0.000 0.512 159 V N 3.127 123.012 119.914 -0.049 0.000 2.594 159 V HA -0.220 3.899 4.120 -0.001 0.000 0.253 159 V C 1.549 177.618 176.094 -0.040 0.000 1.069 159 V CA 1.570 63.841 62.300 -0.049 0.000 1.082 159 V CB -0.403 31.401 31.823 -0.031 0.000 0.680 159 V HN 0.456 nan 8.190 nan 0.000 0.469 160 D N 0.995 121.377 120.400 -0.030 0.000 2.117 160 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 160 D C 2.223 178.505 176.300 -0.030 0.000 0.987 160 D CA 1.596 55.579 54.000 -0.028 0.000 0.829 160 D CB -0.374 40.415 40.800 -0.018 0.000 0.961 160 D HN 0.445 nan 8.370 nan 0.000 0.460 161 A N 0.316 123.121 122.820 -0.026 0.000 1.930 161 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 161 A C 2.376 179.943 177.584 -0.029 0.000 1.175 161 A CA 1.034 53.057 52.037 -0.022 0.000 0.627 161 A CB -0.716 18.276 19.000 -0.014 0.000 0.815 161 A HN 0.147 nan 8.150 nan 0.000 0.443 162 V N 0.176 120.068 119.914 -0.037 0.000 2.343 162 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 162 V C 2.394 178.445 176.094 -0.071 0.000 1.051 162 V CA 2.255 64.534 62.300 -0.034 0.000 1.036 162 V CB -0.844 30.958 31.823 -0.036 0.000 0.654 162 V HN 0.626 nan 8.190 nan 0.000 0.451 163 E N -0.143 120.005 120.200 -0.087 0.000 2.077 163 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 163 E C 2.437 178.977 176.600 -0.101 0.000 0.989 163 E CA 1.240 57.569 56.400 -0.119 0.000 0.800 163 E CB -0.187 29.457 29.700 -0.092 0.000 0.746 163 E HN 0.457 nan 8.360 nan 0.000 0.452 164 R N 0.852 121.313 120.500 -0.065 0.000 2.081 164 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 164 R C 2.304 178.575 176.300 -0.048 0.000 1.131 164 R CA 0.971 57.041 56.100 -0.050 0.000 0.960 164 R CB -0.100 30.180 30.300 -0.033 0.000 0.856 164 R HN 0.141 nan 8.270 nan 0.000 0.436 165 L N -0.269 120.930 121.223 -0.040 0.000 2.156 165 L HA -0.018 4.321 4.340 -0.001 0.000 0.208 165 L C 2.399 179.251 176.870 -0.030 0.000 1.095 165 L CA 1.119 55.946 54.840 -0.022 0.000 0.770 165 L CB -0.238 41.822 42.059 0.001 0.000 0.914 165 L HN 0.292 nan 8.230 nan 0.000 0.439 166 A N -0.413 122.357 122.820 -0.082 0.000 2.147 166 A HA 0.166 4.486 4.320 -0.001 0.000 0.211 166 A C 2.266 179.728 177.584 -0.202 0.000 1.160 166 A CA 0.773 52.709 52.037 -0.168 0.000 0.781 166 A CB -0.546 18.174 19.000 -0.468 0.000 0.842 166 A HN 0.369 nan 8.150 nan 0.000 0.475 167 G N -0.441 108.267 108.800 -0.153 0.000 2.404 167 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.215 167 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.215 167 G C 1.498 176.349 174.900 -0.082 0.000 1.174 167 G CA 1.784 46.808 45.100 -0.125 0.000 0.780 167 G HN 0.414 nan 8.290 nan 0.000 0.537 168 T N -0.246 114.272 114.554 -0.059 0.000 2.925 168 T HA 0.081 4.431 4.350 -0.001 0.000 0.245 168 T C 0.595 175.276 174.700 -0.032 0.000 1.025 168 T CA 0.416 62.493 62.100 -0.039 0.000 1.149 168 T CB -0.022 68.828 68.868 -0.030 0.000 0.866 168 T HN 0.147 nan 8.240 nan 0.000 0.437 169 D N 2.154 122.537 120.400 -0.029 0.000 2.325 169 D HA 0.201 4.841 4.640 -0.001 0.000 0.251 169 D C -1.855 174.434 176.300 -0.020 0.000 1.196 169 D CA -2.426 51.562 54.000 -0.021 0.000 0.866 169 D CB 1.661 42.452 40.800 -0.016 0.000 1.101 169 D HN 0.008 nan 8.370 nan 0.000 0.476 170 P HA -0.069 nan 4.420 nan 0.000 0.226 170 P C 1.318 178.591 177.300 -0.045 0.000 1.153 170 P CA 0.430 63.519 63.100 -0.019 0.000 0.777 170 P CB 0.315 32.009 31.700 -0.011 0.000 0.794 171 S N -0.644 115.030 115.700 -0.043 0.000 2.419 171 S HA -0.054 4.415 4.470 -0.001 0.000 0.233 171 S C 0.879 175.435 174.600 -0.072 0.000 1.016 171 S CA 0.440 58.603 58.200 -0.062 0.000 0.974 171 S CB -0.802 62.377 63.200 -0.036 0.000 0.786 171 S HN -0.123 nan 8.310 nan 0.000 0.492 172 V N 3.697 123.595 119.914 -0.027 0.000 2.381 172 V HA 0.159 4.279 4.120 -0.001 0.000 0.257 172 V C 0.894 176.996 176.094 0.013 0.000 1.057 172 V CA 0.038 62.348 62.300 0.017 0.000 1.013 172 V CB 0.769 32.636 31.823 0.073 0.000 1.069 172 V HN 0.258 nan 8.190 nan 0.000 0.484 173 K N 3.292 123.578 120.400 -0.190 0.000 2.393 173 K HA 0.339 4.658 4.320 -0.001 0.000 0.193 173 K C 0.804 177.066 176.600 -0.563 0.000 1.026 173 K CA 0.577 56.555 56.287 -0.515 0.000 1.064 173 K CB 0.938 32.669 32.500 -1.281 0.000 0.833 173 K HN 0.838 nan 8.250 nan 0.000 0.521 174 G N 0.313 108.808 108.800 -0.509 0.000 2.325 174 G HA2 0.318 4.277 3.960 -0.001 0.000 0.295 174 G HA3 0.318 4.277 3.960 -0.001 0.000 0.295 174 G C -1.883 172.806 174.900 -0.351 0.000 1.274 174 G CA -0.776 43.800 45.100 -0.874 0.000 0.857 174 G HN 0.040 nan 8.290 nan 0.000 0.499 175 I N -0.112 120.347 120.570 -0.185 0.000 2.619 175 I HA 0.776 4.946 4.170 -0.001 0.000 0.292 175 I C -1.511 174.715 176.117 0.182 0.000 1.100 175 I CA -1.233 60.101 61.300 0.056 0.000 1.043 175 I CB 1.979 40.056 38.000 0.129 0.000 1.239 175 I HN 0.590 nan 8.210 nan 0.000 0.420 176 L N 8.757 130.056 121.223 0.126 0.000 2.372 176 L HA 0.619 4.959 4.340 -0.001 0.000 0.273 176 L C -1.597 175.327 176.870 0.090 0.000 0.989 176 L CA -0.437 54.419 54.840 0.027 0.000 0.841 176 L CB 1.165 43.065 42.059 -0.264 0.000 1.225 176 L HN 0.706 nan 8.230 nan 0.000 0.414 177 F N 3.464 123.325 119.950 -0.148 0.000 2.789 177 F HA 0.695 5.221 4.527 -0.001 0.000 0.319 177 F C -1.823 173.977 175.800 -0.001 0.000 1.168 177 F CA -1.112 56.851 58.000 -0.061 0.000 0.934 177 F CB 1.179 40.182 39.000 0.004 0.000 1.375 177 F HN -0.104 nan 8.300 nan 0.000 0.480 178 V N 2.518 122.436 119.914 0.006 0.000 2.313 178 V HA 0.340 4.460 4.120 -0.001 0.000 0.278 178 V C -1.748 174.363 176.094 0.027 0.000 1.017 178 V CA -1.265 61.008 62.300 -0.046 0.000 0.823 178 V CB 1.102 33.016 31.823 0.153 0.000 1.010 178 V HN 0.734 nan 8.190 nan 0.000 0.443 179 P HA 0.038 nan 4.420 nan 0.000 0.236 179 P C 0.372 177.754 177.300 0.137 0.000 1.177 179 P CA 0.556 63.755 63.100 0.164 0.000 0.773 179 P CB 0.396 32.232 31.700 0.227 0.000 0.878 180 T N 0.565 115.154 114.554 0.060 0.000 2.890 180 T HA 0.312 4.662 4.350 -0.001 0.000 0.295 180 T C -1.152 173.552 174.700 0.007 0.000 0.993 180 T CA -0.297 61.744 62.100 -0.099 0.000 0.979 180 T CB 0.340 69.117 68.868 -0.152 0.000 0.967 180 T HN -0.135 nan 8.240 nan 0.000 0.441 181 Y N 0.220 120.592 120.300 0.120 0.000 3.001 181 Y HA -0.203 4.346 4.550 -0.001 0.000 0.187 181 Y C 1.128 177.066 175.900 0.062 0.000 1.462 181 Y CA -0.152 57.982 58.100 0.056 0.000 0.936 181 Y CB -2.516 35.931 38.460 -0.022 0.000 1.337 181 Y HN 0.683 nan 8.280 nan 0.000 0.428 182 S N 0.800 116.637 115.700 0.229 0.000 2.566 182 S HA 0.129 4.598 4.470 -0.001 0.000 0.280 182 S C 0.460 175.149 174.600 0.147 0.000 1.343 182 S CA -0.481 57.844 58.200 0.208 0.000 1.036 182 S CB 0.404 63.729 63.200 0.208 0.000 0.866 182 S HN 0.506 nan 8.310 nan 0.000 0.526 183 N N 3.009 121.778 118.700 0.116 0.000 2.414 183 N HA 0.359 5.098 4.740 -0.001 0.000 0.256 183 N C -1.748 173.745 175.510 -0.029 0.000 1.029 183 N CA -2.157 50.884 53.050 -0.016 0.000 0.948 183 N CB 1.604 39.965 38.487 -0.209 0.000 1.102 183 N HN 0.377 nan 8.380 nan 0.000 0.496 184 P HA 0.173 nan 4.420 nan 0.000 0.252 184 P C 1.017 178.389 177.300 0.121 0.000 1.211 184 P CA 0.224 63.325 63.100 0.001 0.000 0.824 184 P CB 0.373 32.053 31.700 -0.034 0.000 1.077 185 G N 0.680 109.545 108.800 0.108 0.000 2.509 185 G HA2 0.042 4.001 3.960 -0.001 0.000 0.218 185 G HA3 0.042 4.001 3.960 -0.001 0.000 0.218 185 G C 1.268 176.260 174.900 0.153 0.000 1.124 185 G CA 0.634 45.810 45.100 0.127 0.000 0.776 185 G HN 0.434 nan 8.290 nan 0.000 0.547 186 G N -0.278 108.623 108.800 0.169 0.000 2.160 186 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.251 186 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.251 186 G C -0.048 174.995 174.900 0.238 0.000 1.008 186 G CA 0.423 45.649 45.100 0.210 0.000 0.724 186 G HN 0.583 nan 8.290 nan 0.000 0.514 187 E N 0.629 120.939 120.200 0.183 0.000 2.283 187 E HA 0.577 4.926 4.350 -0.001 0.000 0.278 187 E C 0.373 177.055 176.600 0.137 0.000 1.027 187 E CA 0.034 56.525 56.400 0.152 0.000 0.843 187 E CB 1.032 30.807 29.700 0.125 0.000 1.062 187 E HN 0.146 nan 8.360 nan 0.000 0.401 188 T N 2.616 117.221 114.554 0.084 0.000 2.824 188 T HA 0.353 4.703 4.350 -0.001 0.000 0.280 188 T C 0.277 175.028 174.700 0.084 0.000 0.995 188 T CA -0.677 61.436 62.100 0.022 0.000 1.009 188 T CB 0.618 69.420 68.868 -0.110 0.000 0.955 188 T HN 0.397 nan 8.240 nan 0.000 0.452 189 I N 3.597 124.256 120.570 0.148 0.000 2.648 189 I HA 0.139 4.308 4.170 -0.001 0.000 0.284 189 I C 0.946 177.118 176.117 0.091 0.000 1.153 189 I CA -0.078 61.330 61.300 0.180 0.000 1.426 189 I CB 0.595 38.817 38.000 0.369 0.000 1.381 189 I HN 0.769 nan 8.210 nan 0.000 0.571 190 S N 6.519 122.260 115.700 0.068 0.000 2.603 190 S HA 0.078 4.547 4.470 -0.001 0.000 0.268 190 S C 0.806 175.414 174.600 0.013 0.000 1.317 190 S CA -0.770 57.449 58.200 0.032 0.000 1.012 190 S CB 1.570 64.787 63.200 0.027 0.000 0.926 190 S HN 0.712 nan 8.310 nan 0.000 0.539 191 L N 1.490 122.707 121.223 -0.011 0.000 2.017 191 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 191 L C 2.786 179.644 176.870 -0.020 0.000 1.073 191 L CA 2.248 57.067 54.840 -0.035 0.000 0.745 191 L CB -1.194 40.845 42.059 -0.034 0.000 0.894 191 L HN 0.961 nan 8.230 nan 0.000 0.432 192 E N -0.358 119.841 120.200 -0.002 0.000 2.110 192 E HA -0.276 4.074 4.350 -0.001 0.000 0.193 192 E C 1.995 178.608 176.600 0.022 0.000 0.988 192 E CA 1.466 57.871 56.400 0.007 0.000 0.804 192 E CB -0.517 29.187 29.700 0.007 0.000 0.745 192 E HN 0.553 nan 8.360 nan 0.000 0.458 193 K N 0.790 121.209 120.400 0.032 0.000 2.057 193 K HA 0.008 4.327 4.320 -0.001 0.000 0.206 193 K C 2.347 179.010 176.600 0.104 0.000 1.050 193 K CA 1.176 57.495 56.287 0.052 0.000 0.935 193 K CB -0.177 32.353 32.500 0.050 0.000 0.715 193 K HN 0.199 nan 8.250 nan 0.000 0.439 194 A N 1.691 124.570 122.820 0.098 0.000 1.877 194 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 194 A C 2.070 179.706 177.584 0.086 0.000 1.186 194 A CA 1.318 53.416 52.037 0.103 0.000 0.620 194 A CB -0.387 18.475 19.000 -0.230 0.000 0.822 194 A HN 0.201 nan 8.150 nan 0.000 0.443 195 R N -1.117 119.395 120.500 0.020 0.000 2.081 195 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 195 R C 2.497 178.841 176.300 0.072 0.000 1.131 195 R CA 1.619 57.741 56.100 0.036 0.000 0.960 195 R CB -0.262 30.045 30.300 0.013 0.000 0.856 195 R HN 0.557 nan 8.270 nan 0.000 0.436 196 R N 0.807 121.346 120.500 0.065 0.000 2.092 196 R HA -0.038 4.301 4.340 -0.001 0.000 0.231 196 R C 2.100 178.436 176.300 0.061 0.000 1.119 196 R CA 0.987 57.117 56.100 0.050 0.000 0.970 196 R CB -0.118 30.199 30.300 0.028 0.000 0.864 196 R HN 0.170 nan 8.270 nan 0.000 0.440 197 L N -0.084 121.211 121.223 0.120 0.000 2.056 197 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 197 L C 2.526 179.500 176.870 0.173 0.000 1.078 197 L CA 1.211 56.142 54.840 0.152 0.000 0.749 197 L CB -0.474 41.736 42.059 0.252 0.000 0.901 197 L HN 0.324 nan 8.230 nan 0.000 0.433 198 A N -0.364 122.598 122.820 0.237 0.000 2.019 198 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 198 A C 1.870 179.539 177.584 0.141 0.000 1.164 198 A CA 1.687 53.859 52.037 0.225 0.000 0.644 198 A CB -0.628 18.516 19.000 0.240 0.000 0.805 198 A HN 0.464 nan 8.150 nan 0.000 0.449 199 G N -0.469 108.387 108.800 0.095 0.000 3.863 199 G HA2 0.448 4.408 3.960 -0.001 0.000 0.290 199 G HA3 0.448 4.408 3.960 -0.001 0.000 0.290 199 G C 0.117 175.015 174.900 -0.004 0.000 1.018 199 G CA 0.000 45.164 45.100 0.107 0.000 0.824 199 G HN 0.466 nan 8.290 nan 0.000 0.507 200 L N -2.136 119.013 121.223 -0.123 0.000 2.439 200 L HA 0.716 5.055 4.340 -0.001 0.000 0.269 200 L C 0.432 177.148 176.870 -0.256 0.000 1.179 200 L CA -0.936 53.800 54.840 -0.173 0.000 0.828 200 L CB -0.342 41.589 42.059 -0.214 0.000 1.106 200 L HN 0.083 nan 8.230 nan 0.000 0.467 201 Q N 2.025 121.722 119.800 -0.171 0.000 2.431 201 Q HA 0.643 4.983 4.340 -0.001 0.000 0.234 201 Q C 0.134 175.990 176.000 -0.241 0.000 1.203 201 Q CA -0.019 55.700 55.803 -0.141 0.000 0.902 201 Q CB -0.612 28.089 28.738 -0.062 0.000 1.455 201 Q HN 1.211 nan 8.270 nan 0.000 0.515 202 A N 1.351 123.961 122.820 -0.351 0.000 2.331 202 A HA 0.743 5.062 4.320 -0.001 0.000 0.283 202 A C 1.487 178.960 177.584 -0.184 0.000 1.142 202 A CA 0.161 51.937 52.037 -0.435 0.000 0.812 202 A CB 0.671 19.230 19.000 -0.734 0.000 1.074 202 A HN 1.453 nan 8.150 nan 0.000 0.497 203 A N 2.548 125.286 122.820 -0.136 0.000 1.877 203 A HA 0.330 4.649 4.320 -0.001 0.000 0.216 203 A C 1.563 179.143 177.584 -0.007 0.000 1.186 203 A CA 1.480 53.486 52.037 -0.052 0.000 0.620 203 A CB -0.841 18.132 19.000 -0.044 0.000 0.822 203 A HN 1.894 nan 8.150 nan 0.000 0.443 204 A N 0.456 123.283 122.820 0.013 0.000 2.454 204 A HA 0.469 4.788 4.320 -0.001 0.000 0.260 204 A C -0.876 176.767 177.584 0.098 0.000 1.106 204 A CA -0.831 51.237 52.037 0.052 0.000 0.780 204 A CB 0.120 19.148 19.000 0.046 0.000 1.044 204 A HN 0.329 nan 8.150 nan 0.000 0.498 205 P HA -0.096 nan 4.420 nan 0.000 0.223 205 P C 0.113 177.526 177.300 0.190 0.000 1.151 205 P CA 1.139 64.330 63.100 0.150 0.000 0.787 205 P CB 0.054 31.828 31.700 0.124 0.000 0.788 206 D N -1.105 119.408 120.400 0.188 0.000 2.460 206 D HA -0.004 4.635 4.640 -0.001 0.000 0.229 206 D C 0.009 176.459 176.300 0.250 0.000 1.170 206 D CA -1.119 53.023 54.000 0.237 0.000 0.827 206 D CB -1.438 39.550 40.800 0.314 0.000 0.973 206 D HN 0.050 nan 8.370 nan 0.000 0.496 207 F N 1.766 121.741 119.950 0.042 0.000 2.578 207 F HA 0.255 4.782 4.527 -0.001 0.000 0.381 207 F C -0.060 175.760 175.800 0.032 0.000 1.069 207 F CA 0.441 58.433 58.000 -0.013 0.000 1.231 207 F CB 0.646 39.593 39.000 -0.088 0.000 1.086 207 F HN -0.209 nan 8.300 nan 0.000 0.564 208 T N 7.817 122.088 114.554 -0.471 0.000 2.861 208 T HA 0.487 4.836 4.350 -0.001 0.000 0.287 208 T C -0.258 174.096 174.700 -0.578 0.000 1.003 208 T CA -0.545 61.337 62.100 -0.363 0.000 0.977 208 T CB 1.197 69.916 68.868 -0.249 0.000 0.996 208 T HN 0.378 nan 8.240 nan 0.000 0.448 209 I N 3.324 123.663 120.570 -0.385 0.000 2.297 209 I HA 0.307 4.476 4.170 -0.001 0.000 0.291 209 I C -0.679 175.245 176.117 -0.322 0.000 1.033 209 I CA -0.539 60.610 61.300 -0.252 0.000 1.253 209 I CB 0.470 38.372 38.000 -0.164 0.000 1.396 209 I HN 0.590 nan 8.210 nan 0.000 0.476 210 F N 5.714 125.640 119.950 -0.039 0.000 2.425 210 F HA 0.379 4.906 4.527 -0.001 0.000 0.354 210 F C 0.937 176.671 175.800 -0.110 0.000 1.162 210 F CA -0.532 57.492 58.000 0.041 0.000 1.250 210 F CB 0.547 39.521 39.000 -0.043 0.000 1.579 210 F HN 0.476 nan 8.300 nan 0.000 0.589 211 A N 1.763 124.532 122.820 -0.084 0.000 2.539 211 A HA 0.139 4.459 4.320 -0.001 0.000 0.306 211 A C 0.118 177.661 177.584 -0.068 0.000 1.392 211 A CA -0.461 51.356 52.037 -0.367 0.000 1.060 211 A CB -0.345 18.361 19.000 -0.490 0.000 1.134 211 A HN 0.486 nan 8.150 nan 0.000 0.542 212 D N 2.523 122.848 120.400 -0.125 0.000 2.470 212 D HA 0.059 4.699 4.640 -0.001 0.000 0.226 212 D C -0.470 175.785 176.300 -0.074 0.000 1.196 212 D CA -0.019 53.970 54.000 -0.018 0.000 0.979 212 D CB 0.294 41.104 40.800 0.017 0.000 1.059 212 D HN 0.396 nan 8.370 nan 0.000 0.515 213 D N 2.522 122.898 120.400 -0.041 0.000 2.713 213 D HA 0.173 4.812 4.640 -0.001 0.000 0.229 213 D C 1.030 177.277 176.300 -0.088 0.000 1.136 213 D CA -0.243 53.742 54.000 -0.025 0.000 1.010 213 D CB 0.121 40.958 40.800 0.062 0.000 1.084 213 D HN 0.398 nan 8.370 nan 0.000 0.495 214 A N 1.514 124.177 122.820 -0.262 0.000 2.119 214 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 214 A C 0.444 177.461 177.584 -0.945 0.000 1.153 214 A CA 0.749 52.414 52.037 -0.621 0.000 0.692 214 A CB -0.183 18.279 19.000 -0.897 0.000 0.799 214 A HN 0.443 nan 8.150 nan 0.000 0.458 215 Y N -1.280 118.885 120.300 -0.226 0.000 2.578 215 Y HA 0.354 4.903 4.550 -0.001 0.000 0.317 215 Y C 1.347 177.279 175.900 0.053 0.000 0.940 215 Y CA -0.704 57.208 58.100 -0.314 0.000 1.174 215 Y CB -0.126 38.302 38.460 -0.054 0.000 1.198 215 Y HN 0.275 nan 8.280 nan 0.000 0.597 216 R N 0.828 121.446 120.500 0.197 0.000 2.073 216 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 216 R C 1.350 177.665 176.300 0.025 0.000 1.134 216 R CA 2.199 58.358 56.100 0.099 0.000 0.952 216 R CB -0.026 30.317 30.300 0.072 0.000 0.850 216 R HN 0.360 nan 8.270 nan 0.000 0.433 217 V N -1.922 118.068 119.914 0.127 0.000 3.376 217 V HA 0.246 4.365 4.120 -0.001 0.000 0.313 217 V C -0.554 175.506 176.094 -0.058 0.000 1.393 217 V CA -0.317 61.974 62.300 -0.015 0.000 1.125 217 V CB -0.024 31.762 31.823 -0.063 0.000 1.037 217 V HN 0.158 nan 8.190 nan 0.000 0.440 218 H N 1.882 120.898 119.070 -0.089 0.000 2.799 218 H HA 0.446 5.002 4.556 -0.001 0.000 0.225 218 H C 0.114 175.344 175.328 -0.165 0.000 1.904 218 H CA -0.425 55.631 56.048 0.013 0.000 1.344 218 H CB -0.786 29.132 29.762 0.260 0.000 1.744 218 H HN 0.522 nan 8.280 nan 0.000 0.542 219 H N 1.355 120.498 119.070 0.122 0.000 2.548 219 H HA 0.118 4.674 4.556 -0.001 0.000 0.331 219 H C 0.938 176.183 175.328 -0.139 0.000 1.093 219 H CA -0.239 55.796 56.048 -0.020 0.000 1.367 219 H CB 1.954 31.764 29.762 0.080 0.000 1.455 219 H HN 0.491 nan 8.280 nan 0.000 0.519 220 L N 2.295 123.421 121.223 -0.162 0.000 2.693 220 L HA 0.176 4.516 4.340 -0.001 0.000 0.235 220 L C 0.514 177.314 176.870 -0.117 0.000 1.127 220 L CA 0.154 54.868 54.840 -0.210 0.000 0.914 220 L CB 0.851 42.631 42.059 -0.465 0.000 1.193 220 L HN 0.197 nan 8.230 nan 0.000 0.502 221 V N -0.695 119.186 119.914 -0.055 0.000 2.769 221 V HA 0.235 4.354 4.120 -0.001 0.000 0.312 221 V C 0.599 176.685 176.094 -0.013 0.000 1.061 221 V CA -0.336 61.946 62.300 -0.030 0.000 0.931 221 V CB 2.453 34.262 31.823 -0.024 0.000 1.010 221 V HN 0.170 nan 8.190 nan 0.000 0.433 222 E N 2.943 123.133 120.200 -0.016 0.000 2.005 222 E HA 0.047 4.397 4.350 -0.001 0.000 0.191 222 E C 0.871 177.450 176.600 -0.036 0.000 0.987 222 E CA 1.371 57.758 56.400 -0.022 0.000 0.814 222 E CB -0.053 29.639 29.700 -0.013 0.000 0.772 222 E HN 0.895 nan 8.360 nan 0.000 0.453 223 E N 0.498 120.684 120.200 -0.024 0.000 2.280 223 E HA 0.390 4.740 4.350 -0.001 0.000 0.264 223 E C 0.104 176.695 176.600 -0.015 0.000 1.064 223 E CA 0.266 56.651 56.400 -0.024 0.000 0.900 223 E CB -0.364 29.327 29.700 -0.014 0.000 1.123 223 E HN 0.389 nan 8.360 nan 0.000 0.418 224 D N 0.375 120.767 120.400 -0.013 0.000 2.716 224 D HA -0.159 4.480 4.640 -0.001 0.000 0.239 224 D C 0.370 176.687 176.300 0.028 0.000 1.125 224 D CA 1.305 55.309 54.000 0.006 0.000 0.681 224 D CB -2.040 38.769 40.800 0.014 0.000 1.070 224 D HN 0.649 nan 8.370 nan 0.000 0.432 225 R N -0.749 119.750 120.500 -0.001 0.000 2.583 225 R HA 0.757 5.096 4.340 -0.001 0.000 0.268 225 R C 1.082 177.444 176.300 0.103 0.000 1.101 225 R CA 0.210 56.333 56.100 0.038 0.000 1.180 225 R CB 0.934 31.088 30.300 -0.243 0.000 1.128 225 R HN 0.831 nan 8.270 nan 0.000 0.568 226 A N 1.245 124.214 122.820 0.249 0.000 2.363 226 A HA 0.142 4.461 4.320 -0.001 0.000 0.270 226 A C -0.515 177.111 177.584 0.071 0.000 1.121 226 A CA -0.305 51.788 52.037 0.093 0.000 0.800 226 A CB 0.284 19.170 19.000 -0.190 0.000 1.052 226 A HN 0.674 nan 8.150 nan 0.000 0.493 227 E N 2.784 122.990 120.200 0.010 0.000 2.055 227 E HA 0.344 4.693 4.350 -0.001 0.000 0.274 227 E C -2.390 174.198 176.600 -0.019 0.000 0.949 227 E CA -1.588 54.813 56.400 0.002 0.000 0.775 227 E CB 0.799 30.493 29.700 -0.010 0.000 1.097 227 E HN 0.484 nan 8.360 nan 0.000 0.404 228 P HA 0.005 nan 4.420 nan 0.000 0.272 228 P C -0.576 176.693 177.300 -0.050 0.000 1.223 228 P CA -0.507 62.576 63.100 -0.030 0.000 0.784 228 P CB 0.602 32.296 31.700 -0.009 0.000 0.923 229 V N -0.840 119.017 119.914 -0.093 0.000 2.716 229 V HA 0.541 4.661 4.120 -0.001 0.000 0.304 229 V C -0.024 175.938 176.094 -0.221 0.000 1.053 229 V CA -0.762 61.413 62.300 -0.208 0.000 0.984 229 V CB 1.611 33.206 31.823 -0.379 0.000 1.021 229 V HN 0.411 nan 8.190 nan 0.000 0.467 230 N N 1.999 120.572 118.700 -0.211 0.000 2.699 230 N HA 0.372 5.112 4.740 -0.001 0.000 0.232 230 N C 0.173 175.606 175.510 -0.128 0.000 1.027 230 N CA -0.576 52.415 53.050 -0.099 0.000 0.920 230 N CB 0.267 38.732 38.487 -0.037 0.000 1.148 230 N HN 0.724 nan 8.380 nan 0.000 0.509 231 F N 1.380 121.347 119.950 0.029 0.000 2.269 231 F HA -0.138 4.389 4.527 -0.001 0.000 0.301 231 F C 2.174 177.978 175.800 0.008 0.000 1.082 231 F CA 0.626 58.645 58.000 0.031 0.000 1.360 231 F CB -0.033 38.987 39.000 0.034 0.000 1.041 231 F HN 0.308 nan 8.300 nan 0.000 0.512 232 V N -0.950 119.051 119.914 0.144 0.000 2.358 232 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 232 V C 2.220 178.339 176.094 0.041 0.000 1.047 232 V CA 1.494 63.827 62.300 0.056 0.000 1.035 232 V CB -0.694 31.141 31.823 0.020 0.000 0.658 232 V HN 0.161 nan 8.190 nan 0.000 0.452 233 V N -0.347 119.586 119.914 0.031 0.000 2.323 233 V HA -0.177 3.943 4.120 -0.001 0.000 0.244 233 V C 2.285 178.393 176.094 0.022 0.000 1.041 233 V CA 1.653 63.963 62.300 0.016 0.000 1.025 233 V CB -0.469 31.354 31.823 0.000 0.000 0.656 233 V HN 0.414 nan 8.190 nan 0.000 0.451 234 L N 0.260 121.493 121.223 0.017 0.000 2.046 234 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 234 L C 2.737 179.666 176.870 0.097 0.000 1.077 234 L CA 1.646 56.504 54.840 0.030 0.000 0.747 234 L CB -0.803 41.239 42.059 -0.028 0.000 0.896 234 L HN 0.359 nan 8.230 nan 0.000 0.432 235 A N -0.097 122.806 122.820 0.138 0.000 1.902 235 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 235 A C 2.451 180.114 177.584 0.133 0.000 1.181 235 A CA 1.651 53.791 52.037 0.171 0.000 0.623 235 A CB -0.556 18.542 19.000 0.164 0.000 0.818 235 A HN 0.332 nan 8.150 nan 0.000 0.443 236 R N -0.299 120.246 120.500 0.074 0.000 2.073 236 R HA -0.173 4.167 4.340 -0.001 0.000 0.234 236 R C 1.314 177.632 176.300 0.030 0.000 1.134 236 R CA 1.946 58.069 56.100 0.038 0.000 0.952 236 R CB -0.371 29.940 30.300 0.018 0.000 0.850 236 R HN 0.426 nan 8.270 nan 0.000 0.433 237 D N 0.161 120.582 120.400 0.035 0.000 2.219 237 D HA -0.096 4.544 4.640 -0.001 0.000 0.205 237 D C 1.531 177.853 176.300 0.037 0.000 0.970 237 D CA 1.297 55.312 54.000 0.025 0.000 0.851 237 D CB -0.128 40.684 40.800 0.020 0.000 0.943 237 D HN 0.390 nan 8.370 nan 0.000 0.488 238 A N -0.302 122.567 122.820 0.080 0.000 2.119 238 A HA 0.323 4.643 4.320 -0.001 0.000 0.217 238 A C 1.905 179.529 177.584 0.067 0.000 1.153 238 A CA 1.489 53.603 52.037 0.129 0.000 0.692 238 A CB -0.190 18.953 19.000 0.237 0.000 0.799 238 A HN 0.294 nan 8.150 nan 0.000 0.458 239 G N -3.038 105.746 108.800 -0.026 0.000 2.179 239 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.220 239 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.220 239 G C -0.059 174.595 174.900 -0.409 0.000 0.990 239 G CA 0.226 45.186 45.100 -0.234 0.000 0.646 239 G HN 0.528 nan 8.290 nan 0.000 0.517 240 Y N 0.516 120.833 120.300 0.030 0.000 2.638 240 Y HA 0.375 4.924 4.550 -0.001 0.000 0.367 240 Y C -1.078 174.834 175.900 0.020 0.000 1.001 240 Y CA -1.751 56.370 58.100 0.036 0.000 1.133 240 Y CB 1.285 39.784 38.460 0.064 0.000 1.199 240 Y HN 0.081 nan 8.280 nan 0.000 0.642 241 P HA -0.155 nan 4.420 nan 0.000 0.218 241 P C 0.394 177.691 177.300 -0.005 0.000 1.149 241 P CA 1.528 64.647 63.100 0.032 0.000 0.817 241 P CB 0.550 32.249 31.700 -0.002 0.000 0.785 242 D N -0.868 119.536 120.400 0.006 0.000 2.349 242 D HA -0.011 4.628 4.640 -0.001 0.000 0.224 242 D C 2.035 178.309 176.300 -0.044 0.000 1.029 242 D CA 0.177 54.142 54.000 -0.058 0.000 0.879 242 D CB -0.247 40.537 40.800 -0.027 0.000 0.906 242 D HN 0.238 nan 8.370 nan 0.000 0.528 243 R N 1.022 121.543 120.500 0.036 0.000 2.066 243 R HA 0.025 4.364 4.340 -0.001 0.000 0.232 243 R C 0.688 176.961 176.300 -0.045 0.000 1.131 243 R CA 0.793 56.922 56.100 0.048 0.000 0.955 243 R CB 0.099 30.474 30.300 0.126 0.000 0.851 243 R HN 0.008 nan 8.270 nan 0.000 0.432 244 A N 0.633 123.406 122.820 -0.079 0.000 2.366 244 A HA 0.399 4.719 4.320 -0.001 0.000 0.272 244 A C -1.172 176.226 177.584 -0.308 0.000 1.135 244 A CA -0.245 51.722 52.037 -0.117 0.000 0.804 244 A CB 0.144 19.160 19.000 0.027 0.000 1.064 244 A HN 0.332 nan 8.150 nan 0.000 0.499 245 F N 2.522 122.297 119.950 -0.292 0.000 2.430 245 F HA 0.348 4.875 4.527 -0.001 0.000 0.362 245 F C -0.103 175.472 175.800 -0.375 0.000 1.103 245 F CA -0.408 57.369 58.000 -0.372 0.000 1.045 245 F CB 2.068 40.833 39.000 -0.391 0.000 1.276 245 F HN 0.268 nan 8.300 nan 0.000 0.444 246 V N 5.276 125.066 119.914 -0.206 0.000 2.320 246 V HA 0.223 4.342 4.120 -0.001 0.000 0.265 246 V C 0.015 175.998 176.094 -0.184 0.000 1.048 246 V CA -0.584 61.660 62.300 -0.093 0.000 0.865 246 V CB -0.416 31.432 31.823 0.042 0.000 1.043 246 V HN 0.395 nan 8.190 nan 0.000 0.474 247 F N 2.842 122.774 119.950 -0.030 0.000 2.370 247 F HA 0.785 5.311 4.527 -0.001 0.000 0.324 247 F C 0.663 176.294 175.800 -0.283 0.000 1.116 247 F CA -0.005 57.912 58.000 -0.139 0.000 1.123 247 F CB 1.256 40.190 39.000 -0.111 0.000 1.238 247 F HN 0.561 nan 8.300 nan 0.000 0.536 248 A N 0.756 123.321 122.820 -0.425 0.000 2.586 248 A HA 0.712 5.031 4.320 -0.001 0.000 0.290 248 A C -1.266 175.661 177.584 -1.095 0.000 1.086 248 A CA -0.563 51.034 52.037 -0.732 0.000 0.665 248 A CB 1.659 20.200 19.000 -0.764 0.000 1.279 248 A HN 0.635 nan 8.150 nan 0.000 0.423 249 S N -1.425 113.848 115.700 -0.713 0.000 2.556 249 S HA 0.641 5.110 4.470 -0.001 0.000 0.271 249 S C -0.021 174.510 174.600 -0.115 0.000 1.135 249 S CA 0.375 58.326 58.200 -0.416 0.000 0.858 249 S CB 1.640 64.669 63.200 -0.286 0.000 1.114 249 S HN 0.977 nan 8.310 nan 0.000 0.468 250 T N 2.122 116.664 114.554 -0.019 0.000 3.105 250 T HA 0.123 4.473 4.350 -0.001 0.000 0.253 250 T C 1.553 176.321 174.700 0.113 0.000 1.047 250 T CA 0.115 62.277 62.100 0.103 0.000 0.944 250 T CB 0.029 68.969 68.868 0.120 0.000 1.016 250 T HN 0.448 nan 8.240 nan 0.000 0.544 251 S N 2.245 117.980 115.700 0.058 0.000 2.383 251 S HA -0.060 4.410 4.470 -0.001 0.000 0.229 251 S C 1.529 176.208 174.600 0.132 0.000 1.030 251 S CA 1.085 59.336 58.200 0.086 0.000 1.002 251 S CB -0.090 63.115 63.200 0.008 0.000 0.829 251 S HN 0.495 nan 8.310 nan 0.000 0.467 252 K N 0.171 120.627 120.400 0.095 0.000 2.576 252 K HA 0.409 4.729 4.320 -0.001 0.000 0.209 252 K C 0.480 177.108 176.600 0.047 0.000 1.049 252 K CA -0.020 56.325 56.287 0.097 0.000 1.140 252 K CB 0.317 32.727 32.500 -0.149 0.000 0.871 252 K HN 0.335 nan 8.250 nan 0.000 0.479 253 I N -1.185 119.395 120.570 0.017 0.000 3.739 253 I HA -0.059 4.110 4.170 -0.001 0.000 0.272 253 I C 1.847 177.958 176.117 -0.009 0.000 1.167 253 I CA 0.435 61.645 61.300 -0.150 0.000 1.386 253 I CB 0.357 38.361 38.000 0.006 0.000 1.490 253 I HN 0.138 nan 8.210 nan 0.000 0.452 254 T N -0.596 114.001 114.554 0.070 0.000 3.608 254 T HA 0.281 4.630 4.350 -0.001 0.000 0.213 254 T C 0.033 174.689 174.700 -0.075 0.000 0.897 254 T CA 0.276 62.291 62.100 -0.142 0.000 1.533 254 T CB -0.213 68.489 68.868 -0.276 0.000 1.504 254 T HN -0.098 nan 8.240 nan 0.000 0.446 255 F N 1.473 121.565 119.950 0.237 0.000 2.551 255 F HA 0.779 5.306 4.527 -0.001 0.000 0.316 255 F C 0.160 176.053 175.800 0.156 0.000 1.089 255 F CA -2.242 55.863 58.000 0.175 0.000 0.915 255 F CB 1.607 40.596 39.000 -0.018 0.000 1.186 255 F HN 0.561 nan 8.300 nan 0.000 0.456 256 A N 1.418 124.459 122.820 0.369 0.000 2.376 256 A HA 0.526 4.845 4.320 -0.001 0.000 0.298 256 A C 1.056 178.698 177.584 0.097 0.000 1.271 256 A CA 0.593 52.774 52.037 0.240 0.000 0.926 256 A CB -0.862 18.340 19.000 0.338 0.000 1.141 256 A HN 1.646 nan 8.150 nan 0.000 0.539 257 G N 1.235 110.088 108.800 0.089 0.000 2.213 257 G HA2 0.037 3.996 3.960 -0.001 0.000 0.236 257 G HA3 0.037 3.996 3.960 -0.001 0.000 0.236 257 G C 0.730 175.664 174.900 0.058 0.000 0.991 257 G CA 0.412 45.539 45.100 0.046 0.000 0.629 257 G HN 2.066 nan 8.290 nan 0.000 0.517 258 A N 0.231 123.127 122.820 0.126 0.000 2.606 258 A HA 0.775 5.094 4.320 -0.001 0.000 0.290 258 A C 1.302 179.072 177.584 0.309 0.000 1.174 258 A CA 1.201 53.351 52.037 0.190 0.000 0.958 258 A CB -0.058 19.047 19.000 0.175 0.000 1.194 258 A HN 1.567 nan 8.150 nan 0.000 0.526 259 G N -0.374 108.555 108.800 0.215 0.000 2.882 259 G HA2 0.586 4.546 3.960 -0.001 0.000 0.164 259 G HA3 0.586 4.546 3.960 -0.001 0.000 0.164 259 G C -0.396 174.445 174.900 -0.097 0.000 1.429 259 G CA -0.563 44.640 45.100 0.171 0.000 1.059 259 G HN 0.282 nan 8.290 nan 0.000 0.581 260 L N -0.106 120.992 121.223 -0.209 0.000 2.436 260 L HA 0.586 4.925 4.340 -0.001 0.000 0.268 260 L C 0.037 176.861 176.870 -0.078 0.000 0.974 260 L CA -0.913 53.802 54.840 -0.207 0.000 0.826 260 L CB 2.421 44.249 42.059 -0.385 0.000 1.291 260 L HN 0.645 nan 8.230 nan 0.000 0.406 261 G N 2.210 111.009 108.800 -0.001 0.000 2.379 261 G HA2 0.740 4.699 3.960 -0.001 0.000 0.327 261 G HA3 0.740 4.699 3.960 -0.001 0.000 0.327 261 G C -1.206 173.768 174.900 0.123 0.000 1.145 261 G CA -0.243 44.847 45.100 -0.017 0.000 0.905 261 G HN 0.468 nan 8.290 nan 0.000 0.466 262 F N 0.376 120.261 119.950 -0.109 0.000 2.686 262 F HA 0.809 5.336 4.527 -0.001 0.000 0.311 262 F C -1.418 174.373 175.800 -0.015 0.000 1.128 262 F CA -1.702 56.250 58.000 -0.080 0.000 0.946 262 F CB 1.809 40.638 39.000 -0.284 0.000 1.336 262 F HN 0.562 nan 8.300 nan 0.000 0.457 263 V N 1.122 121.121 119.914 0.142 0.000 2.841 263 V HA 0.909 5.029 4.120 -0.001 0.000 0.310 263 V C -1.320 174.779 176.094 0.009 0.000 1.090 263 V CA -0.466 61.775 62.300 -0.098 0.000 0.930 263 V CB 1.727 33.347 31.823 -0.338 0.000 1.014 263 V HN 1.497 nan 8.190 nan 0.000 0.425 264 A N 4.174 126.961 122.820 -0.056 0.000 2.318 264 A HA 0.961 5.280 4.320 -0.001 0.000 0.324 264 A C -0.279 177.211 177.584 -0.157 0.000 1.170 264 A CA 0.063 52.090 52.037 -0.017 0.000 0.810 264 A CB 1.773 20.815 19.000 0.070 0.000 1.198 264 A HN 1.382 nan 8.150 nan 0.000 0.484 265 S N 0.310 115.902 115.700 -0.179 0.000 2.703 265 S HA 0.638 5.107 4.470 -0.001 0.000 0.273 265 S C -0.112 174.358 174.600 -0.216 0.000 1.178 265 S CA 0.119 58.111 58.200 -0.347 0.000 0.838 265 S CB 0.688 63.425 63.200 -0.772 0.000 1.178 265 S HN 1.900 nan 8.310 nan 0.000 0.494 266 S N 0.788 116.342 115.700 -0.243 0.000 2.568 266 S HA 0.198 4.667 4.470 -0.001 0.000 0.282 266 S C 1.000 175.553 174.600 -0.078 0.000 1.338 266 S CA 0.401 58.526 58.200 -0.126 0.000 1.045 266 S CB 0.625 63.758 63.200 -0.112 0.000 0.873 266 S HN 0.841 nan 8.310 nan 0.000 0.516 267 E N 1.176 121.356 120.200 -0.033 0.000 2.130 267 E HA -0.256 4.093 4.350 -0.001 0.000 0.196 267 E C 0.735 177.344 176.600 0.015 0.000 0.998 267 E CA 1.835 58.233 56.400 -0.003 0.000 0.806 267 E CB -0.160 29.542 29.700 0.003 0.000 0.738 267 E HN 0.784 nan 8.360 nan 0.000 0.459 268 D N 0.092 120.498 120.400 0.010 0.000 2.117 268 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 268 D C 1.602 177.956 176.300 0.090 0.000 0.982 268 D CA 0.726 54.750 54.000 0.040 0.000 0.828 268 D CB -0.447 40.367 40.800 0.023 0.000 0.967 268 D HN 0.170 nan 8.370 nan 0.000 0.464 269 N N 0.554 119.280 118.700 0.043 0.000 2.166 269 N HA -0.085 4.654 4.740 -0.001 0.000 0.186 269 N C 1.736 177.424 175.510 0.296 0.000 1.019 269 N CA 0.376 53.506 53.050 0.134 0.000 0.856 269 N CB -0.144 38.220 38.487 -0.205 0.000 0.993 269 N HN 0.167 nan 8.380 nan 0.000 0.426 270 I N 0.801 121.452 120.570 0.136 0.000 2.286 270 I HA -0.164 4.006 4.170 -0.001 0.000 0.248 270 I C 2.332 178.521 176.117 0.120 0.000 1.115 270 I CA 0.844 62.224 61.300 0.134 0.000 1.392 270 I CB -0.852 37.190 38.000 0.069 0.000 1.065 270 I HN 0.207 nan 8.210 nan 0.000 0.418 271 R N -0.027 120.538 120.500 0.107 0.000 2.081 271 R HA -0.242 4.097 4.340 -0.001 0.000 0.235 271 R C 2.445 178.785 176.300 0.067 0.000 1.131 271 R CA 1.833 57.970 56.100 0.062 0.000 0.960 271 R CB -0.470 29.862 30.300 0.053 0.000 0.856 271 R HN 0.418 nan 8.270 nan 0.000 0.436 272 W N 0.988 122.284 121.300 -0.007 0.000 2.355 272 W HA -0.236 4.423 4.660 -0.001 0.000 0.309 272 W C 1.710 178.239 176.519 0.017 0.000 1.206 272 W CA 1.226 58.579 57.345 0.014 0.000 1.284 272 W CB -0.534 28.994 29.460 0.113 0.000 1.145 272 W HN 0.166 nan 8.180 nan 0.000 0.502 273 L N 1.057 122.267 121.223 -0.022 0.000 2.046 273 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 273 L C 2.396 179.061 176.870 -0.341 0.000 1.077 273 L CA 2.634 57.290 54.840 -0.307 0.000 0.747 273 L CB -1.273 40.879 42.059 0.155 0.000 0.896 273 L HN -0.031 nan 8.230 nan 0.000 0.432 274 S N -0.540 115.051 115.700 -0.182 0.000 2.419 274 S HA -0.222 4.248 4.470 -0.001 0.000 0.233 274 S C 1.892 176.318 174.600 -0.289 0.000 1.016 274 S CA 1.458 59.559 58.200 -0.165 0.000 0.974 274 S CB -0.296 62.865 63.200 -0.064 0.000 0.786 274 S HN 0.507 nan 8.310 nan 0.000 0.492 275 K N 0.348 120.477 120.400 -0.450 0.000 2.001 275 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 275 K C 1.637 177.750 176.600 -0.811 0.000 1.048 275 K CA 1.494 57.398 56.287 -0.639 0.000 0.932 275 K CB -0.288 31.709 32.500 -0.839 0.000 0.715 275 K HN 0.333 nan 8.250 nan 0.000 0.437 276 Y N 0.991 120.794 120.300 -0.827 0.000 2.314 276 Y HA -0.032 4.517 4.550 -0.001 0.000 0.293 276 Y C 1.991 177.407 175.900 -0.806 0.000 1.129 276 Y CA 0.730 58.169 58.100 -1.102 0.000 1.201 276 Y CB -0.161 37.061 38.460 -2.064 0.000 0.999 276 Y HN -0.001 nan 8.280 nan 0.000 0.541 277 L N -0.985 119.937 121.223 -0.503 0.000 2.056 277 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 277 L C 2.674 179.525 176.870 -0.032 0.000 1.078 277 L CA 1.355 56.081 54.840 -0.188 0.000 0.749 277 L CB -1.097 40.761 42.059 -0.336 0.000 0.901 277 L HN 0.311 nan 8.230 nan 0.000 0.433 278 G N -0.366 108.372 108.800 -0.103 0.000 2.450 278 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.220 278 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.220 278 G C 1.731 176.588 174.900 -0.072 0.000 1.130 278 G CA 0.798 45.863 45.100 -0.059 0.000 0.760 278 G HN 0.471 nan 8.290 nan 0.000 0.557 279 A N 0.632 123.373 122.820 -0.131 0.000 2.015 279 A HA 0.001 4.321 4.320 -0.001 0.000 0.219 279 A C 2.190 179.768 177.584 -0.010 0.000 1.163 279 A CA 1.801 53.783 52.037 -0.092 0.000 0.646 279 A CB -0.220 18.703 19.000 -0.127 0.000 0.806 279 A HN 0.616 nan 8.150 nan 0.000 0.448 280 Q N -1.770 118.053 119.800 0.039 0.000 2.159 280 Q HA 0.435 4.775 4.340 -0.001 0.000 0.217 280 Q C -0.108 175.973 176.000 0.135 0.000 0.818 280 Q CA 0.357 56.217 55.803 0.095 0.000 1.008 280 Q CB 0.301 29.125 28.738 0.143 0.000 1.148 280 Q HN 0.267 nan 8.270 nan 0.000 0.491 281 S N -0.430 115.350 115.700 0.134 0.000 2.542 281 S HA 0.372 4.842 4.470 -0.001 0.000 0.276 281 S C 0.104 174.766 174.600 0.103 0.000 1.148 281 S CA -0.689 57.611 58.200 0.168 0.000 0.886 281 S CB 1.023 64.446 63.200 0.371 0.000 1.109 281 S HN 0.343 nan 8.310 nan 0.000 0.458 282 I N 2.702 123.295 120.570 0.037 0.000 2.439 282 I HA 0.257 4.427 4.170 -0.001 0.000 0.251 282 I C 1.373 177.525 176.117 0.059 0.000 1.139 282 I CA 1.087 62.375 61.300 -0.021 0.000 1.438 282 I CB -0.190 37.699 38.000 -0.185 0.000 1.085 282 I HN 0.790 nan 8.210 nan 0.000 0.427 283 G N 0.173 109.016 108.800 0.072 0.000 2.316 283 G HA2 0.276 4.236 3.960 -0.001 0.000 0.296 283 G HA3 0.276 4.236 3.960 -0.001 0.000 0.296 283 G C -3.062 171.708 174.900 -0.216 0.000 1.399 283 G CA -0.749 44.370 45.100 0.031 0.000 0.833 283 G HN -0.230 nan 8.290 nan 0.000 0.565 284 P HA 0.287 nan 4.420 nan 0.000 0.281 284 P C -0.653 176.475 177.300 -0.287 0.000 1.281 284 P CA -0.805 61.919 63.100 -0.627 0.000 0.811 284 P CB 0.870 32.206 31.700 -0.605 0.000 1.154 285 N N 0.860 119.398 118.700 -0.269 0.000 2.416 285 N HA -0.033 4.706 4.740 -0.001 0.000 0.271 285 N C 0.844 176.312 175.510 -0.070 0.000 1.245 285 N CA 0.352 53.323 53.050 -0.132 0.000 0.940 285 N CB 0.037 38.461 38.487 -0.106 0.000 1.175 285 N HN 0.338 nan 8.380 nan 0.000 0.483 286 K N 2.505 122.879 120.400 -0.042 0.000 2.243 286 K HA 0.043 4.362 4.320 -0.001 0.000 0.201 286 K C 1.477 178.085 176.600 0.014 0.000 1.051 286 K CA 0.417 56.700 56.287 -0.007 0.000 0.970 286 K CB 0.375 32.874 32.500 -0.003 0.000 0.755 286 K HN 0.318 nan 8.250 nan 0.000 0.465 287 V N 1.453 121.371 119.914 0.006 0.000 2.379 287 V HA -0.172 3.947 4.120 -0.001 0.000 0.245 287 V C 2.057 178.186 176.094 0.058 0.000 1.044 287 V CA 1.549 63.862 62.300 0.022 0.000 1.036 287 V CB -0.280 31.547 31.823 0.006 0.000 0.664 287 V HN 0.298 nan 8.190 nan 0.000 0.453 288 E N 0.161 120.401 120.200 0.067 0.000 2.110 288 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 288 E C 2.290 179.027 176.600 0.230 0.000 0.988 288 E CA 1.290 57.777 56.400 0.145 0.000 0.804 288 E CB -0.211 29.557 29.700 0.114 0.000 0.745 288 E HN 0.689 nan 8.360 nan 0.000 0.458 289 Q N 0.186 120.066 119.800 0.132 0.000 2.124 289 Q HA -0.085 4.255 4.340 -0.001 0.000 0.202 289 Q C 2.165 178.258 176.000 0.155 0.000 0.977 289 Q CA 1.382 57.273 55.803 0.146 0.000 0.850 289 Q CB -0.160 28.635 28.738 0.095 0.000 0.901 289 Q HN 0.214 nan 8.270 nan 0.000 0.429 290 A N 1.237 124.121 122.820 0.107 0.000 1.902 290 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 290 A C 1.989 179.632 177.584 0.098 0.000 1.181 290 A CA 1.197 53.282 52.037 0.080 0.000 0.623 290 A CB -0.345 18.686 19.000 0.052 0.000 0.818 290 A HN 0.199 nan 8.150 nan 0.000 0.443 291 R N -1.428 119.142 120.500 0.116 0.000 2.073 291 R HA -0.153 4.186 4.340 -0.001 0.000 0.234 291 R C 2.114 178.467 176.300 0.089 0.000 1.134 291 R CA 1.822 57.972 56.100 0.083 0.000 0.952 291 R CB -0.523 29.800 30.300 0.039 0.000 0.850 291 R HN 0.702 nan 8.270 nan 0.000 0.433 292 H N -0.397 118.737 119.070 0.107 0.000 2.389 292 H HA -0.065 4.490 4.556 -0.001 0.000 0.299 292 H C 2.061 177.445 175.328 0.094 0.000 1.081 292 H CA 1.460 57.595 56.048 0.146 0.000 1.345 292 H CB -0.031 29.845 29.762 0.190 0.000 1.393 292 H HN -0.061 nan 8.280 nan 0.000 0.520 293 V N 0.556 120.551 119.914 0.135 0.000 2.307 293 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 293 V C 2.338 178.445 176.094 0.021 0.000 1.045 293 V CA 1.942 64.242 62.300 -0.000 0.000 1.024 293 V CB -0.361 31.443 31.823 -0.031 0.000 0.651 293 V HN 0.337 nan 8.190 nan 0.000 0.449 294 K N -0.634 119.804 120.400 0.063 0.000 2.057 294 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 294 K C 2.138 178.796 176.600 0.096 0.000 1.050 294 K CA 1.679 58.004 56.287 0.064 0.000 0.935 294 K CB -0.248 32.294 32.500 0.071 0.000 0.715 294 K HN 0.377 nan 8.250 nan 0.000 0.439 295 F N 1.522 121.469 119.950 -0.005 0.000 2.084 295 F HA -0.114 4.413 4.527 -0.001 0.000 0.296 295 F C 1.614 177.446 175.800 0.053 0.000 1.111 295 F CA 1.348 59.355 58.000 0.012 0.000 1.224 295 F CB -0.222 38.744 39.000 -0.056 0.000 0.991 295 F HN -0.060 nan 8.300 nan 0.000 0.471 296 L N -0.483 120.685 121.223 -0.091 0.000 2.141 296 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 296 L C 2.284 179.080 176.870 -0.123 0.000 1.094 296 L CA 1.636 56.375 54.840 -0.169 0.000 0.763 296 L CB -1.120 40.925 42.059 -0.022 0.000 0.908 296 L HN 0.156 nan 8.230 nan 0.000 0.437 297 T N -0.817 113.688 114.554 -0.083 0.000 2.777 297 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 297 T C 1.550 176.214 174.700 -0.061 0.000 1.040 297 T CA 1.176 63.238 62.100 -0.062 0.000 1.141 297 T CB -0.118 68.721 68.868 -0.049 0.000 0.868 297 T HN 0.393 nan 8.240 nan 0.000 0.444 298 E N -0.319 119.835 120.200 -0.077 0.000 2.489 298 E HA 0.080 4.429 4.350 -0.001 0.000 0.193 298 E C -0.170 176.354 176.600 -0.126 0.000 1.057 298 E CA -0.267 56.085 56.400 -0.079 0.000 0.866 298 E CB 0.068 29.742 29.700 -0.044 0.000 0.916 298 E HN 0.520 nan 8.360 nan 0.000 0.500 299 Y N 2.269 122.372 120.300 -0.328 0.000 2.411 299 Y HA 0.097 4.647 4.550 -0.001 0.000 0.333 299 Y C -2.151 173.641 175.900 -0.179 0.000 1.186 299 Y CA -2.636 55.248 58.100 -0.360 0.000 1.381 299 Y CB 0.586 38.739 38.460 -0.512 0.000 1.273 299 Y HN -0.112 nan 8.280 nan 0.000 0.546 300 P HA 0.182 nan 4.420 nan 0.000 0.270 300 P C 0.233 177.494 177.300 -0.065 0.000 1.242 300 P CA 1.225 64.153 63.100 -0.286 0.000 0.768 300 P CB 0.416 31.900 31.700 -0.360 0.000 0.820 301 G N 2.554 111.355 108.800 0.003 0.000 2.157 301 G HA2 0.030 3.989 3.960 -0.001 0.000 0.248 301 G HA3 0.030 3.989 3.960 -0.001 0.000 0.248 301 G C 0.620 175.573 174.900 0.088 0.000 0.979 301 G CA 0.175 45.308 45.100 0.055 0.000 0.650 301 G HN 0.972 nan 8.290 nan 0.000 0.529 302 G N -0.997 107.865 108.800 0.103 0.000 2.562 302 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.250 302 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.250 302 G C 0.854 175.789 174.900 0.058 0.000 1.269 302 G CA 0.602 45.742 45.100 0.065 0.000 0.919 302 G HN 1.562 nan 8.290 nan 0.000 0.574 303 L N 0.642 121.870 121.223 0.008 0.000 2.056 303 L HA 0.163 4.502 4.340 -0.001 0.000 0.207 303 L C 2.685 179.558 176.870 0.005 0.000 1.078 303 L CA 3.025 57.858 54.840 -0.011 0.000 0.749 303 L CB -0.854 41.236 42.059 0.053 0.000 0.901 303 L HN 0.750 nan 8.230 nan 0.000 0.433 304 E N -0.717 119.504 120.200 0.036 0.000 2.153 304 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 304 E C 2.047 178.691 176.600 0.072 0.000 0.988 304 E CA 0.901 57.332 56.400 0.052 0.000 0.811 304 E CB -0.437 29.289 29.700 0.045 0.000 0.746 304 E HN 0.693 nan 8.360 nan 0.000 0.466 305 G N 1.336 110.198 108.800 0.103 0.000 2.402 305 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.216 305 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.216 305 G C 0.843 175.882 174.900 0.231 0.000 1.162 305 G CA 0.054 45.260 45.100 0.176 0.000 0.777 305 G HN 0.058 nan 8.290 nan 0.000 0.539 309 D N 0.076 120.562 120.400 0.144 0.000 2.149 309 D HA -0.071 4.569 4.640 -0.001 0.000 0.201 309 D C 1.229 177.563 176.300 0.057 0.000 0.972 309 D CA 1.398 55.465 54.000 0.113 0.000 0.835 309 D CB -0.118 40.782 40.800 0.167 0.000 0.966 309 D HN 0.377 nan 8.370 nan 0.000 0.476 310 H N 0.747 119.834 119.070 0.029 0.000 2.387 310 H HA 0.069 4.624 4.556 -0.001 0.000 0.299 310 H C 2.040 177.355 175.328 -0.021 0.000 1.090 310 H CA 1.427 57.480 56.048 0.008 0.000 1.332 310 H CB -0.189 29.585 29.762 0.020 0.000 1.386 310 H HN 0.101 nan 8.280 nan 0.000 0.516 311 A N 0.828 123.708 122.820 0.099 0.000 1.933 311 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 311 A C 2.530 180.114 177.584 -0.001 0.000 1.175 311 A CA 1.589 53.633 52.037 0.012 0.000 0.628 311 A CB -1.081 17.924 19.000 0.009 0.000 0.814 311 A HN 0.477 nan 8.150 nan 0.000 0.444 312 A N -0.318 122.511 122.820 0.015 0.000 1.972 312 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 312 A C 2.068 179.648 177.584 -0.006 0.000 1.169 312 A CA 1.603 53.643 52.037 0.005 0.000 0.635 312 A CB -0.509 18.498 19.000 0.012 0.000 0.810 312 A HN 0.541 nan 8.150 nan 0.000 0.446 313 I N -1.171 119.389 120.570 -0.017 0.000 2.429 313 I HA -0.075 4.094 4.170 -0.001 0.000 0.247 313 I C 2.197 178.300 176.117 -0.023 0.000 1.099 313 I CA 0.782 62.063 61.300 -0.031 0.000 1.422 313 I CB -0.209 37.751 38.000 -0.066 0.000 1.112 313 I HN 0.229 nan 8.210 nan 0.000 0.430 314 I N 0.972 121.528 120.570 -0.023 0.000 2.235 314 I HA -0.165 4.005 4.170 -0.001 0.000 0.241 314 I C 2.866 179.021 176.117 0.064 0.000 1.085 314 I CA 1.105 62.396 61.300 -0.014 0.000 1.378 314 I CB -0.495 37.444 38.000 -0.102 0.000 1.076 314 I HN 0.114 nan 8.210 nan 0.000 0.415 315 A N 1.659 124.472 122.820 -0.012 0.000 1.903 315 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 315 A C -0.010 177.617 177.584 0.073 0.000 1.191 315 A CA 2.119 54.149 52.037 -0.012 0.000 0.638 315 A CB -2.115 16.851 19.000 -0.058 0.000 0.823 315 A HN 0.287 nan 8.150 nan 0.000 0.451 316 P HA -0.126 nan 4.420 nan 0.000 0.219 316 P C 1.010 178.335 177.300 0.042 0.000 1.146 316 P CA 1.450 64.573 63.100 0.038 0.000 0.808 316 P CB -0.045 31.664 31.700 0.016 0.000 0.779 317 K N -1.743 118.686 120.400 0.048 0.000 2.103 317 K HA -0.045 4.275 4.320 -0.001 0.000 0.204 317 K C 1.845 178.425 176.600 -0.032 0.000 1.052 317 K CA 1.086 57.365 56.287 -0.013 0.000 0.945 317 K CB -0.561 31.904 32.500 -0.059 0.000 0.722 317 K HN 0.081 nan 8.250 nan 0.000 0.443 318 F N 1.648 121.546 119.950 -0.086 0.000 2.102 318 F HA -0.116 4.411 4.527 -0.001 0.000 0.298 318 F C 2.364 178.150 175.800 -0.023 0.000 1.105 318 F CA 1.351 59.311 58.000 -0.066 0.000 1.239 318 F CB -0.155 38.795 39.000 -0.084 0.000 0.991 318 F HN -0.089 nan 8.300 nan 0.000 0.474 319 R N -0.156 120.445 120.500 0.169 0.000 2.096 319 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 319 R C 2.385 178.722 176.300 0.060 0.000 1.127 319 R CA 1.112 57.276 56.100 0.106 0.000 0.968 319 R CB -0.801 29.544 30.300 0.076 0.000 0.861 319 R HN 0.285 nan 8.270 nan 0.000 0.440 320 A N 0.763 123.598 122.820 0.024 0.000 1.933 320 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 320 A C 2.332 179.889 177.584 -0.045 0.000 1.175 320 A CA 1.315 53.345 52.037 -0.012 0.000 0.628 320 A CB -0.395 18.586 19.000 -0.031 0.000 0.814 320 A HN 0.112 nan 8.150 nan 0.000 0.444 321 V N 0.379 120.250 119.914 -0.072 0.000 2.358 321 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 321 V C 2.329 178.356 176.094 -0.112 0.000 1.047 321 V CA 2.370 64.589 62.300 -0.136 0.000 1.035 321 V CB -0.745 30.961 31.823 -0.195 0.000 0.658 321 V HN 0.696 nan 8.190 nan 0.000 0.452 322 D N 0.112 120.538 120.400 0.043 0.000 2.117 322 D HA -0.164 4.476 4.640 -0.001 0.000 0.198 322 D C 2.142 178.542 176.300 0.167 0.000 0.982 322 D CA 1.460 55.593 54.000 0.221 0.000 0.828 322 D CB -0.025 40.945 40.800 0.284 0.000 0.967 322 D HN 0.533 nan 8.370 nan 0.000 0.464 323 E N -0.470 119.784 120.200 0.089 0.000 2.051 323 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 323 E C 2.303 178.923 176.600 0.033 0.000 0.991 323 E CA 0.996 57.437 56.400 0.069 0.000 0.799 323 E CB 0.075 29.802 29.700 0.045 0.000 0.748 323 E HN 0.147 nan 8.360 nan 0.000 0.449 324 V N 1.004 120.904 119.914 -0.025 0.000 2.427 324 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 324 V C 2.169 178.197 176.094 -0.110 0.000 1.051 324 V CA 1.142 63.404 62.300 -0.063 0.000 1.048 324 V CB -0.239 31.525 31.823 -0.098 0.000 0.666 324 V HN 0.201 nan 8.190 nan 0.000 0.456 325 L N -0.370 120.728 121.223 -0.209 0.000 2.131 325 L HA 0.003 4.342 4.340 -0.001 0.000 0.206 325 L C 2.536 179.325 176.870 -0.136 0.000 1.087 325 L CA 1.697 56.278 54.840 -0.431 0.000 0.767 325 L CB -0.582 40.834 42.059 -1.072 0.000 0.917 325 L HN 0.162 nan 8.230 nan 0.000 0.441 326 R N -1.081 119.535 120.500 0.194 0.000 2.075 326 R HA -0.049 4.290 4.340 -0.001 0.000 0.232 326 R C 2.188 178.601 176.300 0.188 0.000 1.126 326 R CA 1.181 57.500 56.100 0.365 0.000 0.963 326 R CB -0.501 29.996 30.300 0.329 0.000 0.858 326 R HN 0.416 nan 8.270 nan 0.000 0.435 327 A N 1.034 123.917 122.820 0.105 0.000 1.969 327 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 327 A C 1.744 179.360 177.584 0.054 0.000 1.169 327 A CA 1.226 53.305 52.037 0.071 0.000 0.635 327 A CB -0.033 18.996 19.000 0.047 0.000 0.810 327 A HN 0.148 nan 8.150 nan 0.000 0.445 328 E N -0.472 119.741 120.200 0.022 0.000 2.216 328 E HA 0.130 4.480 4.350 -0.001 0.000 0.192 328 E C 1.651 178.235 176.600 -0.026 0.000 0.973 328 E CA 0.563 56.954 56.400 -0.014 0.000 0.851 328 E CB -0.065 29.600 29.700 -0.058 0.000 0.804 328 E HN 0.640 nan 8.360 nan 0.000 0.477 329 L N -0.295 120.948 121.223 0.033 0.000 2.616 329 L HA 0.298 4.638 4.340 -0.001 0.000 0.229 329 L C 0.986 178.049 176.870 0.322 0.000 1.110 329 L CA 0.175 55.107 54.840 0.153 0.000 0.884 329 L CB 0.113 42.272 42.059 0.167 0.000 1.115 329 L HN 0.063 nan 8.230 nan 0.000 0.481 330 G N 1.110 110.062 108.800 0.254 0.000 2.796 330 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.571 330 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.571 330 G C 0.086 175.129 174.900 0.239 0.000 1.370 330 G CA -0.144 45.090 45.100 0.224 0.000 0.856 330 G HN 0.309 nan 8.290 nan 0.000 0.538 331 E N 0.005 120.287 120.200 0.136 0.000 2.460 331 E HA 0.203 4.552 4.350 -0.001 0.000 0.200 331 E C 2.336 178.939 176.600 0.005 0.000 1.011 331 E CA 0.454 56.884 56.400 0.051 0.000 0.912 331 E CB 0.381 30.099 29.700 0.029 0.000 0.953 331 E HN 0.755 nan 8.360 nan 0.000 0.494 332 G N 0.784 109.606 108.800 0.036 0.000 2.744 332 G HA2 0.069 4.028 3.960 -0.001 0.000 0.211 332 G HA3 0.069 4.028 3.960 -0.001 0.000 0.211 332 G C 1.081 175.984 174.900 0.006 0.000 1.143 332 G CA 0.253 45.359 45.100 0.011 0.000 0.788 332 G HN 0.331 nan 8.290 nan 0.000 0.534 333 G N 0.168 108.992 108.800 0.039 0.000 2.256 333 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.272 333 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.272 333 G C 0.634 175.552 174.900 0.031 0.000 1.076 333 G CA 0.743 45.874 45.100 0.052 0.000 0.882 333 G HN 0.553 nan 8.290 nan 0.000 0.497 334 E N -1.329 118.875 120.200 0.007 0.000 2.046 334 E HA -0.048 4.301 4.350 -0.001 0.000 0.190 334 E C 1.819 178.256 176.600 -0.272 0.000 0.982 334 E CA 1.186 57.475 56.400 -0.185 0.000 0.800 334 E CB 0.046 29.551 29.700 -0.325 0.000 0.756 334 E HN 0.713 nan 8.360 nan 0.000 0.449 335 Y N -0.475 119.876 120.300 0.085 0.000 2.441 335 Y HA 0.415 4.964 4.550 -0.001 0.000 0.288 335 Y C 0.626 176.578 175.900 0.086 0.000 1.118 335 Y CA 0.344 58.487 58.100 0.072 0.000 1.215 335 Y CB 0.796 39.295 38.460 0.065 0.000 1.118 335 Y HN 0.067 nan 8.280 nan 0.000 0.547 336 A N -0.464 122.540 122.820 0.308 0.000 2.597 336 A HA 0.614 4.933 4.320 -0.001 0.000 0.292 336 A C -0.814 177.010 177.584 0.401 0.000 1.057 336 A CA -0.317 51.894 52.037 0.291 0.000 0.674 336 A CB 0.475 19.632 19.000 0.262 0.000 1.278 336 A HN 0.057 nan 8.150 nan 0.000 0.416 337 T N -1.591 113.154 114.554 0.319 0.000 2.908 337 T HA 0.857 5.207 4.350 -0.001 0.000 0.290 337 T C -0.679 174.238 174.700 0.361 0.000 1.034 337 T CA -0.288 61.925 62.100 0.188 0.000 1.010 337 T CB 1.228 70.103 68.868 0.012 0.000 1.068 337 T HN 1.931 nan 8.240 nan 0.000 0.481 338 W N 0.155 121.477 121.300 0.036 0.000 3.074 338 W HA 0.618 5.278 4.660 -0.001 0.000 0.332 338 W C -0.668 175.881 176.519 0.049 0.000 1.253 338 W CA -0.954 56.416 57.345 0.041 0.000 1.180 338 W CB 0.295 29.777 29.460 0.036 0.000 1.445 338 W HN 0.903 nan 8.180 nan 0.000 0.573 339 T N 0.312 115.009 114.554 0.239 0.000 2.910 339 T HA 0.545 4.894 4.350 -0.001 0.000 0.293 339 T C -0.696 174.132 174.700 0.214 0.000 1.015 339 T CA -0.383 61.806 62.100 0.149 0.000 1.094 339 T CB 1.027 69.994 68.868 0.166 0.000 0.968 339 T HN 0.466 nan 8.240 nan 0.000 0.521 340 L N 4.519 125.816 121.223 0.124 0.000 2.581 340 L HA 0.386 4.726 4.340 -0.001 0.000 0.241 340 L C -1.871 175.067 176.870 0.114 0.000 1.265 340 L CA -1.756 53.172 54.840 0.148 0.000 0.954 340 L CB 0.399 42.502 42.059 0.073 0.000 1.269 340 L HN 0.630 nan 8.230 nan 0.000 0.475 341 P HA 0.160 nan 4.420 nan 0.000 0.272 341 P C 0.099 177.340 177.300 -0.098 0.000 1.223 341 P CA -0.369 62.763 63.100 0.053 0.000 0.784 341 P CB 1.460 33.203 31.700 0.071 0.000 0.923 342 K N 0.328 120.669 120.400 -0.097 0.000 2.400 342 K HA 0.244 4.563 4.320 -0.001 0.000 0.194 342 K C 1.174 177.426 176.600 -0.580 0.000 1.033 342 K CA 0.411 56.600 56.287 -0.164 0.000 1.021 342 K CB 0.182 32.746 32.500 0.106 0.000 0.808 342 K HN 0.754 nan 8.250 nan 0.000 0.505 343 G N -1.061 107.053 108.800 -1.143 0.000 2.554 343 G HA2 0.459 4.419 3.960 -0.001 0.000 0.306 343 G HA3 0.459 4.419 3.960 -0.001 0.000 0.306 343 G C -0.425 173.830 174.900 -1.075 0.000 1.320 343 G CA -0.003 44.167 45.100 -1.550 0.000 0.800 343 G HN 0.252 nan 8.290 nan 0.000 0.481 344 G N -1.735 106.686 108.800 -0.633 0.000 2.660 344 G HA2 0.036 3.995 3.960 -0.001 0.000 0.215 344 G HA3 0.036 3.995 3.960 -0.001 0.000 0.215 344 G C -0.145 174.599 174.900 -0.261 0.000 1.345 344 G CA 0.542 45.386 45.100 -0.428 0.000 0.877 344 G HN 1.330 nan 8.290 nan 0.000 0.549 345 Y N -0.250 119.729 120.300 -0.536 0.000 2.557 345 Y HA 0.596 5.145 4.550 -0.001 0.000 0.247 345 Y C 0.566 176.037 175.900 -0.716 0.000 1.164 345 Y CA -0.244 57.603 58.100 -0.420 0.000 1.218 345 Y CB 0.487 38.630 38.460 -0.529 0.000 1.210 345 Y HN 0.414 nan 8.280 nan 0.000 0.529 346 F N -0.610 119.435 119.950 0.159 0.000 2.643 346 F HA 0.615 5.142 4.527 -0.001 0.000 0.314 346 F C -0.683 175.176 175.800 0.099 0.000 1.096 346 F CA -1.572 56.460 58.000 0.054 0.000 0.953 346 F CB 1.595 40.610 39.000 0.025 0.000 1.345 346 F HN -0.464 nan 8.300 nan 0.000 0.468 347 I N 0.937 121.641 120.570 0.224 0.000 2.545 347 I HA 0.352 4.521 4.170 -0.001 0.000 0.292 347 I C -0.776 175.446 176.117 0.175 0.000 1.040 347 I CA -0.693 60.714 61.300 0.179 0.000 1.068 347 I CB 2.191 40.226 38.000 0.058 0.000 1.251 347 I HN 0.453 nan 8.210 nan 0.000 0.424 348 S N 7.116 122.928 115.700 0.186 0.000 2.438 348 S HA 0.564 5.033 4.470 -0.001 0.000 0.316 348 S C -0.886 173.829 174.600 0.192 0.000 1.084 348 S CA -0.545 57.749 58.200 0.157 0.000 1.107 348 S CB 0.565 63.846 63.200 0.135 0.000 0.981 348 S HN 0.507 nan 8.310 nan 0.000 0.466 349 L N 4.866 126.186 121.223 0.162 0.000 2.313 349 L HA 0.645 4.984 4.340 -0.001 0.000 0.283 349 L C -1.243 175.716 176.870 0.148 0.000 1.013 349 L CA -0.419 54.533 54.840 0.188 0.000 0.816 349 L CB 1.172 43.288 42.059 0.094 0.000 1.236 349 L HN 0.537 nan 8.230 nan 0.000 0.419 350 D N 3.719 124.217 120.400 0.163 0.000 2.440 350 D HA 0.229 4.868 4.640 -0.001 0.000 0.239 350 D C -0.153 176.211 176.300 0.106 0.000 1.084 350 D CA -0.148 53.917 54.000 0.109 0.000 0.843 350 D CB 1.905 42.751 40.800 0.076 0.000 1.097 350 D HN 0.615 nan 8.370 nan 0.000 0.531 351 T N -1.244 113.353 114.554 0.073 0.000 2.900 351 T HA 0.332 4.682 4.350 -0.001 0.000 0.307 351 T C 1.437 176.156 174.700 0.032 0.000 1.065 351 T CA -0.557 61.580 62.100 0.062 0.000 1.105 351 T CB 1.649 70.533 68.868 0.027 0.000 0.979 351 T HN 0.283 nan 8.240 nan 0.000 0.544 352 A N 1.978 124.819 122.820 0.036 0.000 1.858 352 A HA 0.036 4.356 4.320 -0.001 0.000 0.216 352 A C 1.294 178.842 177.584 -0.059 0.000 1.190 352 A CA 0.827 52.863 52.037 -0.001 0.000 0.617 352 A CB -0.401 18.597 19.000 -0.004 0.000 0.827 352 A HN 0.857 nan 8.150 nan 0.000 0.443 353 E N -0.338 119.792 120.200 -0.118 0.000 2.250 353 E HA 0.325 4.675 4.350 -0.001 0.000 0.269 353 E C -2.620 173.781 176.600 -0.331 0.000 1.018 353 E CA -2.505 53.704 56.400 -0.319 0.000 0.873 353 E CB 0.322 29.727 29.700 -0.492 0.000 1.134 353 E HN 0.130 nan 8.360 nan 0.000 0.403 354 P HA 0.050 nan 4.420 nan 0.000 0.244 354 P C 0.241 177.403 177.300 -0.230 0.000 1.769 354 P CA 0.043 62.995 63.100 -0.247 0.000 1.102 354 P CB -0.258 31.341 31.700 -0.169 0.000 1.937 355 V N -1.016 118.804 119.914 -0.157 0.000 2.967 355 V HA 0.492 4.611 4.120 -0.001 0.000 0.364 355 V C 1.533 177.608 176.094 -0.032 0.000 1.373 355 V CA 0.282 62.535 62.300 -0.078 0.000 1.193 355 V CB 0.056 31.837 31.823 -0.071 0.000 1.236 355 V HN 0.174 nan 8.190 nan 0.000 0.582 356 A N 2.098 124.905 122.820 -0.022 0.000 1.877 356 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 356 A C 2.006 179.594 177.584 0.006 0.000 1.186 356 A CA 2.168 54.206 52.037 0.001 0.000 0.620 356 A CB -0.549 18.462 19.000 0.018 0.000 0.822 356 A HN 0.791 nan 8.150 nan 0.000 0.443 357 D N -0.201 120.202 120.400 0.004 0.000 2.144 357 D HA -0.225 4.414 4.640 -0.001 0.000 0.199 357 D C 1.890 178.194 176.300 0.007 0.000 0.984 357 D CA 1.626 55.631 54.000 0.009 0.000 0.834 357 D CB -0.532 40.273 40.800 0.007 0.000 0.955 357 D HN 0.340 nan 8.370 nan 0.000 0.465 358 R N 1.073 121.574 120.500 0.002 0.000 2.075 358 R HA -0.025 4.314 4.340 -0.001 0.000 0.232 358 R C 2.280 178.569 176.300 -0.017 0.000 1.126 358 R CA 1.093 57.190 56.100 -0.005 0.000 0.963 358 R CB -0.889 29.412 30.300 0.001 0.000 0.858 358 R HN 0.133 nan 8.270 nan 0.000 0.435 359 V N -0.098 119.807 119.914 -0.015 0.000 2.407 359 V HA -0.216 3.904 4.120 -0.001 0.000 0.248 359 V C 2.281 178.373 176.094 -0.002 0.000 1.055 359 V CA 1.775 64.065 62.300 -0.017 0.000 1.049 359 V CB -0.372 31.442 31.823 -0.015 0.000 0.662 359 V HN 0.175 nan 8.190 nan 0.000 0.455 360 V N -0.195 119.722 119.914 0.006 0.000 2.358 360 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 360 V C 2.385 178.493 176.094 0.025 0.000 1.047 360 V CA 2.297 64.607 62.300 0.016 0.000 1.035 360 V CB -0.637 31.198 31.823 0.020 0.000 0.658 360 V HN 0.534 nan 8.190 nan 0.000 0.452 361 K N -0.139 120.274 120.400 0.022 0.000 2.097 361 K HA -0.111 4.208 4.320 -0.001 0.000 0.205 361 K C 2.136 178.767 176.600 0.051 0.000 1.050 361 K CA 1.297 57.602 56.287 0.030 0.000 0.938 361 K CB -0.162 32.351 32.500 0.021 0.000 0.718 361 K HN 0.369 nan 8.250 nan 0.000 0.442 362 L N 0.347 121.589 121.223 0.032 0.000 2.017 362 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 362 L C 2.599 179.613 176.870 0.239 0.000 1.073 362 L CA 1.315 56.198 54.840 0.070 0.000 0.745 362 L CB -0.543 41.434 42.059 -0.137 0.000 0.894 362 L HN 0.267 nan 8.230 nan 0.000 0.432 363 A N -0.649 122.248 122.820 0.128 0.000 1.940 363 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 363 A C 2.315 179.938 177.584 0.064 0.000 1.176 363 A CA 1.729 53.818 52.037 0.087 0.000 0.631 363 A CB -0.474 18.538 19.000 0.021 0.000 0.814 363 A HN 0.410 nan 8.150 nan 0.000 0.446 364 E N 0.420 120.657 120.200 0.062 0.000 2.051 364 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 364 E C 2.181 178.815 176.600 0.057 0.000 0.991 364 E CA 1.337 57.766 56.400 0.047 0.000 0.799 364 E CB -0.359 29.366 29.700 0.041 0.000 0.748 364 E HN 0.468 nan 8.360 nan 0.000 0.449 365 A N 0.816 123.694 122.820 0.097 0.000 2.019 365 A HA 0.009 4.328 4.320 -0.001 0.000 0.219 365 A C 2.174 179.788 177.584 0.049 0.000 1.164 365 A CA 1.648 53.747 52.037 0.104 0.000 0.644 365 A CB -0.356 18.755 19.000 0.184 0.000 0.805 365 A HN 0.288 nan 8.150 nan 0.000 0.449 366 A N -1.699 121.141 122.820 0.035 0.000 2.307 366 A HA 0.442 4.762 4.320 -0.001 0.000 0.218 366 A C 1.552 179.112 177.584 -0.041 0.000 1.228 366 A CA 0.985 52.970 52.037 -0.086 0.000 0.857 366 A CB -0.895 18.012 19.000 -0.156 0.000 0.897 366 A HN 1.845 nan 8.150 nan 0.000 0.495 367 G N -1.363 107.431 108.800 -0.010 0.000 2.149 367 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.235 367 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.235 367 G C -0.112 174.778 174.900 -0.015 0.000 1.018 367 G CA 0.143 45.237 45.100 -0.009 0.000 0.728 367 G HN 0.930 nan 8.290 nan 0.000 0.508 368 V N 1.007 120.911 119.914 -0.015 0.000 2.357 368 V HA 0.493 4.612 4.120 -0.001 0.000 0.281 368 V C 0.524 176.613 176.094 -0.009 0.000 1.015 368 V CA -0.433 61.851 62.300 -0.026 0.000 0.827 368 V CB 1.639 33.427 31.823 -0.059 0.000 1.018 368 V HN 0.349 nan 8.190 nan 0.000 0.432 369 S N 6.682 122.381 115.700 -0.002 0.000 2.414 369 S HA 0.491 4.961 4.470 -0.001 0.000 0.290 369 S C -0.010 174.597 174.600 0.011 0.000 1.160 369 S CA -0.196 58.011 58.200 0.010 0.000 1.069 369 S CB -0.081 63.129 63.200 0.017 0.000 1.012 369 S HN 0.479 nan 8.310 nan 0.000 0.510 370 L N 2.232 123.463 121.223 0.014 0.000 2.358 370 L HA 0.447 4.786 4.340 -0.001 0.000 0.268 370 L C 0.786 177.676 176.870 0.033 0.000 1.032 370 L CA -0.975 53.876 54.840 0.018 0.000 0.805 370 L CB 0.785 42.848 42.059 0.007 0.000 1.253 370 L HN 0.346 nan 8.230 nan 0.000 0.452 371 T N 1.622 116.203 114.554 0.045 0.000 2.916 371 T HA 0.147 4.496 4.350 -0.001 0.000 0.303 371 T C -2.277 172.451 174.700 0.045 0.000 1.025 371 T CA -0.676 61.456 62.100 0.052 0.000 1.142 371 T CB 0.425 69.329 68.868 0.059 0.000 0.947 371 T HN 0.312 nan 8.240 nan 0.000 0.544 372 P HA 0.215 nan 4.420 nan 0.000 0.266 372 P C -0.723 176.609 177.300 0.052 0.000 1.195 372 P CA -0.349 62.776 63.100 0.042 0.000 0.768 372 P CB 0.296 32.019 31.700 0.039 0.000 0.838 373 A N 2.802 125.650 122.820 0.046 0.000 2.488 373 A HA 0.447 4.766 4.320 -0.001 0.000 0.249 373 A C 1.492 179.114 177.584 0.062 0.000 1.083 373 A CA 0.707 52.775 52.037 0.052 0.000 0.768 373 A CB -1.236 17.783 19.000 0.031 0.000 1.017 373 A HN 0.872 nan 8.150 nan 0.000 0.496 374 G N 0.849 109.710 108.800 0.101 0.000 2.175 374 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.244 374 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.244 374 G C 1.165 176.180 174.900 0.191 0.000 0.982 374 G CA 0.945 46.123 45.100 0.130 0.000 0.641 374 G HN 1.917 nan 8.290 nan 0.000 0.527 375 A N 0.442 123.357 122.820 0.158 0.000 1.972 375 A HA 0.143 4.463 4.320 -0.001 0.000 0.219 375 A C 2.562 180.278 177.584 0.221 0.000 1.169 375 A CA 2.900 55.027 52.037 0.150 0.000 0.635 375 A CB -0.936 18.113 19.000 0.082 0.000 0.810 375 A HN 1.580 nan 8.150 nan 0.000 0.446 376 T N -3.988 110.708 114.554 0.237 0.000 3.113 376 T HA 0.133 4.483 4.350 -0.001 0.000 0.263 376 T C 0.386 175.230 174.700 0.239 0.000 1.143 376 T CA 0.403 62.630 62.100 0.212 0.000 1.090 376 T CB -0.443 68.486 68.868 0.101 0.000 0.922 376 T HN 0.329 nan 8.240 nan 0.000 0.521 377 Y N 0.922 121.351 120.300 0.215 0.000 2.621 377 Y HA 0.576 5.125 4.550 -0.001 0.000 0.334 377 Y C -2.454 173.301 175.900 -0.242 0.000 1.074 377 Y CA -2.998 55.077 58.100 -0.042 0.000 1.149 377 Y CB 0.938 39.367 38.460 -0.051 0.000 1.302 377 Y HN -0.133 nan 8.280 nan 0.000 0.501 378 P HA 0.087 nan 4.420 nan 0.000 0.270 378 P C -1.104 176.156 177.300 -0.066 0.000 1.223 378 P CA -0.292 62.575 63.100 -0.390 0.000 0.785 378 P CB 0.370 31.812 31.700 -0.430 0.000 0.923 379 A N 2.436 125.254 122.820 -0.004 0.000 2.550 379 A HA 0.344 4.663 4.320 -0.001 0.000 0.263 379 A C 1.473 179.050 177.584 -0.011 0.000 1.065 379 A CA 0.760 52.806 52.037 0.015 0.000 0.786 379 A CB -1.835 17.177 19.000 0.020 0.000 0.985 379 A HN 0.899 nan 8.150 nan 0.000 0.518 380 G N 1.949 110.744 108.800 -0.009 0.000 2.198 380 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.260 380 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.260 380 G C 0.105 174.974 174.900 -0.052 0.000 1.025 380 G CA 0.503 45.586 45.100 -0.029 0.000 0.769 380 G HN 0.909 nan 8.290 nan 0.000 0.507 381 Q N 0.174 119.938 119.800 -0.060 0.000 2.506 381 Q HA 0.236 4.575 4.340 -0.001 0.000 0.380 381 Q C -0.797 175.115 176.000 -0.146 0.000 0.867 381 Q CA -0.309 55.443 55.803 -0.085 0.000 1.093 381 Q CB 1.078 29.775 28.738 -0.068 0.000 1.388 381 Q HN 0.486 nan 8.270 nan 0.000 0.400 382 D N 1.789 122.041 120.400 -0.247 0.000 2.454 382 D HA 0.241 4.880 4.640 -0.001 0.000 0.225 382 D C -1.344 174.684 176.300 -0.454 0.000 1.081 382 D CA -1.701 51.965 54.000 -0.556 0.000 0.864 382 D CB 1.412 41.975 40.800 -0.394 0.000 1.040 382 D HN -0.007 nan 8.370 nan 0.000 0.517 383 P HA 0.013 nan 4.420 nan 0.000 0.245 383 P C 0.469 177.432 177.300 -0.562 0.000 1.212 383 P CA 0.522 63.323 63.100 -0.498 0.000 0.774 383 P CB 0.491 31.869 31.700 -0.537 0.000 0.999 384 H N -1.253 117.674 119.070 -0.239 0.000 2.481 384 H HA 0.082 4.637 4.556 -0.001 0.000 0.291 384 H C 0.625 175.878 175.328 -0.125 0.000 1.009 384 H CA 0.471 56.431 56.048 -0.146 0.000 1.282 384 H CB -0.327 29.370 29.762 -0.109 0.000 1.457 384 H HN 0.076 nan 8.280 nan 0.000 0.525 385 N N 0.774 119.456 118.700 -0.031 0.000 2.758 385 N HA -0.180 4.559 4.740 -0.001 0.000 0.248 385 N C 0.496 176.005 175.510 -0.002 0.000 1.076 385 N CA 0.558 53.590 53.050 -0.030 0.000 0.696 385 N CB -0.744 37.718 38.487 -0.042 0.000 0.979 385 N HN 0.433 nan 8.380 nan 0.000 0.550 386 R N -0.874 119.648 120.500 0.037 0.000 2.350 386 R HA 0.220 4.559 4.340 -0.001 0.000 0.199 386 R C 0.488 176.831 176.300 0.072 0.000 0.876 386 R CA -0.322 55.800 56.100 0.036 0.000 1.062 386 R CB 0.059 30.373 30.300 0.023 0.000 1.263 386 R HN 0.260 nan 8.270 nan 0.000 0.641 387 N N 1.659 120.435 118.700 0.127 0.000 2.513 387 N HA 0.141 4.881 4.740 -0.001 0.000 0.268 387 N C -1.015 174.574 175.510 0.132 0.000 1.180 387 N CA 0.492 53.641 53.050 0.165 0.000 0.948 387 N CB 0.629 39.294 38.487 0.295 0.000 1.083 387 N HN -0.005 nan 8.380 nan 0.000 0.455 388 L N 2.901 124.188 121.223 0.106 0.000 2.476 388 L HA 0.360 4.699 4.340 -0.001 0.000 0.269 388 L C -0.048 176.867 176.870 0.076 0.000 0.965 388 L CA -0.701 54.186 54.840 0.079 0.000 0.845 388 L CB 2.348 44.437 42.059 0.050 0.000 1.259 388 L HN 0.484 nan 8.230 nan 0.000 0.403 389 R N 3.599 124.139 120.500 0.067 0.000 2.308 389 R HA 0.653 4.992 4.340 -0.001 0.000 0.305 389 R C -1.384 174.975 176.300 0.099 0.000 1.053 389 R CA -0.377 55.762 56.100 0.065 0.000 0.957 389 R CB 0.718 31.006 30.300 -0.020 0.000 1.022 389 R HN 0.572 nan 8.270 nan 0.000 0.461 390 L N 3.694 124.997 121.223 0.132 0.000 2.333 390 L HA 0.534 4.874 4.340 -0.001 0.000 0.280 390 L C -0.353 176.606 176.870 0.148 0.000 1.004 390 L CA -0.909 53.979 54.840 0.080 0.000 0.820 390 L CB 2.036 44.078 42.059 -0.027 0.000 1.247 390 L HN 0.712 nan 8.230 nan 0.000 0.416 391 A N 4.666 127.546 122.820 0.101 0.000 2.511 391 A HA 0.567 4.887 4.320 -0.001 0.000 0.340 391 A C -1.802 175.668 177.584 -0.190 0.000 1.396 391 A CA -1.118 50.901 52.037 -0.030 0.000 0.887 391 A CB 0.104 19.188 19.000 0.139 0.000 1.145 391 A HN 0.567 nan 8.150 nan 0.000 0.497 392 P HA -0.032 nan 4.420 nan 0.000 0.251 392 P C 1.264 178.380 177.300 -0.307 0.000 1.223 392 P CA 1.040 63.900 63.100 -0.400 0.000 0.796 392 P CB 0.106 31.394 31.700 -0.687 0.000 1.068 393 T N -2.180 112.203 114.554 -0.284 0.000 2.857 393 T HA -0.108 4.241 4.350 -0.001 0.000 0.266 393 T C 2.087 176.734 174.700 -0.088 0.000 1.048 393 T CA 0.759 62.745 62.100 -0.191 0.000 1.139 393 T CB -0.394 68.301 68.868 -0.287 0.000 0.874 393 T HN -0.047 nan 8.240 nan 0.000 0.455 394 R N 3.398 123.871 120.500 -0.045 0.000 2.064 394 R HA 0.157 4.497 4.340 -0.001 0.000 0.228 394 R C -1.485 174.805 176.300 -0.017 0.000 1.144 394 R CA 0.550 56.648 56.100 -0.003 0.000 0.932 394 R CB -1.503 28.821 30.300 0.040 0.000 0.833 394 R HN 0.402 nan 8.270 nan 0.000 0.429 395 P HA 0.247 nan 4.420 nan 0.000 0.276 395 P C -2.675 174.604 177.300 -0.035 0.000 1.261 395 P CA -1.470 61.615 63.100 -0.025 0.000 0.800 395 P CB 0.207 31.889 31.700 -0.030 0.000 1.066 396 P HA 0.016 nan 4.420 nan 0.000 0.272 396 P C 1.192 178.473 177.300 -0.033 0.000 1.240 396 P CA -0.124 62.961 63.100 -0.025 0.000 0.791 396 P CB 0.195 31.886 31.700 -0.015 0.000 0.978 397 V N 0.710 120.607 119.914 -0.029 0.000 2.469 397 V HA -0.242 3.877 4.120 -0.001 0.000 0.251 397 V C 1.963 178.040 176.094 -0.028 0.000 1.064 397 V CA 1.980 64.262 62.300 -0.030 0.000 1.066 397 V CB -1.275 30.537 31.823 -0.019 0.000 0.667 397 V HN 0.534 nan 8.190 nan 0.000 0.461 398 E N 0.381 120.569 120.200 -0.020 0.000 2.051 398 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 398 E C 2.239 178.826 176.600 -0.021 0.000 0.991 398 E CA 1.398 57.789 56.400 -0.015 0.000 0.799 398 E CB -0.274 29.421 29.700 -0.008 0.000 0.748 398 E HN 0.669 nan 8.360 nan 0.000 0.449 399 E N 0.083 120.268 120.200 -0.025 0.000 2.204 399 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 399 E C 2.027 178.596 176.600 -0.051 0.000 0.989 399 E CA 0.788 57.169 56.400 -0.031 0.000 0.824 399 E CB 0.090 29.775 29.700 -0.025 0.000 0.756 399 E HN 0.072 nan 8.360 nan 0.000 0.477 400 V N 1.356 121.234 119.914 -0.060 0.000 2.343 400 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 400 V C 2.261 178.300 176.094 -0.092 0.000 1.051 400 V CA 1.704 63.952 62.300 -0.086 0.000 1.036 400 V CB -0.442 31.322 31.823 -0.098 0.000 0.654 400 V HN 0.203 nan 8.190 nan 0.000 0.451 401 R N -0.137 120.322 120.500 -0.069 0.000 2.070 401 R HA -0.144 4.195 4.340 -0.001 0.000 0.233 401 R C 2.435 178.689 176.300 -0.076 0.000 1.137 401 R CA 2.028 58.089 56.100 -0.066 0.000 0.945 401 R CB -0.950 29.330 30.300 -0.034 0.000 0.845 401 R HN 0.494 nan 8.270 nan 0.000 0.430 402 T N 1.487 116.009 114.554 -0.053 0.000 2.720 402 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 402 T C 1.183 175.803 174.700 -0.132 0.000 1.037 402 T CA 1.221 63.290 62.100 -0.051 0.000 1.144 402 T CB -0.293 68.569 68.868 -0.010 0.000 0.864 402 T HN 0.398 nan 8.240 nan 0.000 0.444 406 V N 0.772 120.181 119.914 -0.841 0.000 2.307 406 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 406 V C 2.057 177.913 176.094 -0.396 0.000 1.045 406 V CA 1.982 63.764 62.300 -0.863 0.000 1.024 406 V CB -0.366 31.140 31.823 -0.529 0.000 0.651 406 V HN 0.151 nan 8.190 nan 0.000 0.449 407 V N 0.544 120.290 119.914 -0.280 0.000 2.332 407 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 407 V C 2.753 178.740 176.094 -0.178 0.000 1.055 407 V CA 2.094 64.287 62.300 -0.179 0.000 1.038 407 V CB -1.204 30.519 31.823 -0.166 0.000 0.651 407 V HN 0.557 nan 8.190 nan 0.000 0.450 408 A N 0.018 122.702 122.820 -0.227 0.000 1.908 408 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 408 A C 2.426 179.912 177.584 -0.163 0.000 1.181 408 A CA 2.260 54.175 52.037 -0.204 0.000 0.627 408 A CB -0.817 18.061 19.000 -0.205 0.000 0.818 408 A HN 0.593 nan 8.150 nan 0.000 0.445 409 A N -1.138 121.598 122.820 -0.140 0.000 1.930 409 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 409 A C 2.283 179.882 177.584 0.025 0.000 1.175 409 A CA 1.633 53.669 52.037 -0.001 0.000 0.627 409 A CB -1.211 17.881 19.000 0.153 0.000 0.815 409 A HN 0.614 nan 8.150 nan 0.000 0.443 410 C N -0.692 118.612 119.300 0.007 0.000 2.440 410 C HA -0.039 4.420 4.460 -0.001 0.000 0.278 410 C C 2.535 177.494 174.990 -0.052 0.000 1.295 410 C CA 0.834 59.847 59.018 -0.009 0.000 1.738 410 C CB -1.310 26.435 27.740 0.008 0.000 1.987 410 C HN 0.627 nan 8.230 nan 0.000 0.492 411 I N 0.576 121.111 120.570 -0.059 0.000 2.226 411 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 411 I C 2.786 178.894 176.117 -0.014 0.000 1.100 411 I CA 1.503 62.784 61.300 -0.030 0.000 1.374 411 I CB -0.481 37.501 38.000 -0.032 0.000 1.057 411 I HN 0.338 nan 8.210 nan 0.000 0.413 412 R N 0.121 120.546 120.500 -0.126 0.000 2.075 412 R HA -0.162 4.178 4.340 -0.001 0.000 0.232 412 R C 2.276 178.572 176.300 -0.007 0.000 1.126 412 R CA 1.156 57.151 56.100 -0.176 0.000 0.963 412 R CB -0.509 29.564 30.300 -0.377 0.000 0.858 412 R HN 0.227 nan 8.270 nan 0.000 0.435 413 L N 0.912 122.115 121.223 -0.032 0.000 2.017 413 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 413 L C 2.255 179.108 176.870 -0.029 0.000 1.073 413 L CA 1.973 56.785 54.840 -0.048 0.000 0.745 413 L CB -0.725 41.244 42.059 -0.151 0.000 0.894 413 L HN 0.120 nan 8.230 nan 0.000 0.432 414 A N -1.753 121.050 122.820 -0.028 0.000 1.972 414 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 414 A C 2.230 179.866 177.584 0.087 0.000 1.169 414 A CA 2.188 54.232 52.037 0.011 0.000 0.635 414 A CB -1.110 17.886 19.000 -0.007 0.000 0.810 414 A HN 0.533 nan 8.150 nan 0.000 0.446 415 T N -0.086 114.542 114.554 0.123 0.000 2.770 415 T HA -0.085 4.265 4.350 -0.001 0.000 0.263 415 T C 1.782 176.604 174.700 0.203 0.000 1.039 415 T CA 1.365 63.578 62.100 0.189 0.000 1.142 415 T CB -0.205 68.853 68.868 0.316 0.000 0.868 415 T HN 0.467 nan 8.240 nan 0.000 0.435 416 E N 1.348 121.653 120.200 0.175 0.000 2.150 416 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 416 E C 2.161 178.824 176.600 0.106 0.000 0.985 416 E CA 0.891 57.372 56.400 0.134 0.000 0.814 416 E CB -0.187 29.575 29.700 0.104 0.000 0.752 416 E HN 0.629 nan 8.360 nan 0.000 0.466 417 E N -0.070 120.188 120.200 0.097 0.000 2.047 417 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 417 E C 1.964 178.669 176.600 0.174 0.000 0.987 417 E CA 0.856 57.318 56.400 0.103 0.000 0.799 417 E CB -0.252 29.491 29.700 0.072 0.000 0.752 417 E HN 0.241 nan 8.360 nan 0.000 0.449 418 Y N 1.707 122.045 120.300 0.063 0.000 2.114 418 Y HA -0.218 4.331 4.550 -0.000 0.000 0.284 418 Y C 2.193 178.124 175.900 0.053 0.000 1.143 418 Y CA 1.726 59.858 58.100 0.054 0.000 1.135 418 Y CB 0.044 38.529 38.460 0.042 0.000 0.980 418 Y HN -0.160 nan 8.280 nan 0.000 0.499 419 R N -0.179 120.413 120.500 0.153 0.000 2.096 419 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 419 R C 2.114 178.418 176.300 0.005 0.000 1.127 419 R CA 1.087 57.221 56.100 0.057 0.000 0.968 419 R CB -0.514 29.851 30.300 0.107 0.000 0.861 419 R HN 0.385 nan 8.270 nan 0.000 0.440 420 A N -0.062 122.793 122.820 0.059 0.000 2.259 420 A HA 0.258 4.577 4.320 -0.001 0.000 0.208 420 A C 1.397 179.040 177.584 0.099 0.000 1.201 420 A CA 0.666 52.762 52.037 0.098 0.000 0.824 420 A CB -0.154 18.938 19.000 0.154 0.000 0.838 420 A HN 0.464 nan 8.150 nan 0.000 0.485 421 G N -1.371 107.413 108.800 -0.025 0.000 2.205 421 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.261 421 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.261 421 G C 0.310 175.122 174.900 -0.146 0.000 0.980 421 G CA 0.498 45.522 45.100 -0.125 0.000 0.632 421 G HN 0.711 nan 8.290 nan 0.000 0.533 422 H N 0.000 119.044 119.070 -0.043 0.000 2.539 422 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 422 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 422 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 422 H HN 0.000 nan 8.280 nan 0.000 0.496