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 2vtp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.204 55.300 -0.160 0.000 0.988 1 M CB 0.000 32.451 32.600 -0.249 0.000 1.302 2 E N 2.327 122.533 120.200 0.010 0.000 2.172 2 E HA -0.207 4.142 4.350 -0.002 0.000 0.213 2 E C 1.072 177.653 176.600 -0.032 0.000 1.051 2 E CA 2.065 58.461 56.400 -0.006 0.000 0.860 2 E CB -0.738 28.954 29.700 -0.012 0.000 0.755 2 E HN 0.533 nan 8.360 nan 0.000 0.462 3 N N -0.248 118.426 118.700 -0.044 0.000 2.575 3 N HA -0.025 4.713 4.740 -0.002 0.000 0.192 3 N C -0.567 174.578 175.510 -0.609 0.000 1.200 3 N CA 0.566 53.447 53.050 -0.282 0.000 0.897 3 N CB 0.094 38.378 38.487 -0.339 0.000 0.990 3 N HN 0.085 nan 8.380 nan 0.000 0.449 4 F N -0.177 119.717 119.950 -0.094 0.000 2.576 4 F HA 0.319 4.845 4.527 -0.002 0.000 0.313 4 F C 0.224 175.964 175.800 -0.101 0.000 1.078 4 F CA -0.989 56.954 58.000 -0.096 0.000 0.921 4 F CB 1.843 40.775 39.000 -0.113 0.000 1.232 4 F HN -0.287 nan 8.300 nan 0.000 0.459 5 Q N 2.971 122.823 119.800 0.087 0.000 2.381 5 Q HA 0.310 4.648 4.340 -0.002 0.000 0.263 5 Q C -1.161 174.839 176.000 0.000 0.000 1.030 5 Q CA -0.800 55.009 55.803 0.010 0.000 0.772 5 Q CB 0.949 29.675 28.738 -0.020 0.000 1.232 5 Q HN 0.553 nan 8.270 nan 0.000 0.476 6 K N 3.221 123.580 120.400 -0.069 0.000 2.366 6 K HA -0.044 4.274 4.320 -0.002 0.000 0.279 6 K C 1.197 177.753 176.600 -0.074 0.000 1.098 6 K CA 0.005 56.215 56.287 -0.129 0.000 1.087 6 K CB 0.425 32.688 32.500 -0.395 0.000 0.901 6 K HN 0.568 nan 8.250 nan 0.000 0.463 7 V N 1.070 120.970 119.914 -0.023 0.000 2.591 7 V HA -0.090 4.028 4.120 -0.002 0.000 0.249 7 V C 0.447 176.549 176.094 0.013 0.000 1.053 7 V CA 1.276 63.565 62.300 -0.018 0.000 1.068 7 V CB -0.736 31.063 31.823 -0.041 0.000 0.689 7 V HN 0.939 nan 8.190 nan 0.000 0.462 8 E N -0.677 119.564 120.200 0.069 0.000 2.389 8 E HA 0.280 4.629 4.350 -0.002 0.000 0.281 8 E C -1.129 175.648 176.600 0.296 0.000 1.111 8 E CA -0.908 55.572 56.400 0.133 0.000 0.869 8 E CB 0.749 30.503 29.700 0.091 0.000 1.259 8 E HN 0.153 nan 8.360 nan 0.000 0.434 9 K N 2.312 122.902 120.400 0.317 0.000 2.349 9 K HA 0.243 4.561 4.320 -0.002 0.000 0.289 9 K C 0.333 176.990 176.600 0.094 0.000 1.064 9 K CA -0.190 56.248 56.287 0.252 0.000 0.947 9 K CB 0.398 33.009 32.500 0.186 0.000 1.007 9 K HN 0.577 nan 8.250 nan 0.000 0.478 10 I N 2.781 123.376 120.570 0.042 0.000 3.059 10 I HA 0.070 4.239 4.170 -0.002 0.000 0.270 10 I C 1.050 177.162 176.117 -0.008 0.000 1.238 10 I CA 0.512 61.843 61.300 0.053 0.000 1.478 10 I CB 0.138 38.198 38.000 0.100 0.000 1.097 10 I HN 0.897 nan 8.210 nan 0.000 0.455 11 G N 0.708 109.465 108.800 -0.071 0.000 2.356 11 G HA2 0.046 4.005 3.960 -0.002 0.000 0.300 11 G HA3 0.046 4.005 3.960 -0.002 0.000 0.300 11 G C -1.326 173.502 174.900 -0.120 0.000 1.331 11 G CA -0.777 44.277 45.100 -0.076 0.000 0.905 11 G HN -0.039 nan 8.290 nan 0.000 0.587 12 E N 0.781 120.925 120.200 -0.094 0.000 2.167 12 E HA 0.448 4.797 4.350 -0.002 0.000 0.247 12 E C 1.004 177.548 176.600 -0.093 0.000 0.961 12 E CA -0.026 56.315 56.400 -0.098 0.000 0.797 12 E CB 1.015 30.670 29.700 -0.075 0.000 1.182 12 E HN 0.872 nan 8.360 nan 0.000 0.437 13 G N 1.354 110.099 108.800 -0.092 0.000 2.744 13 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.257 13 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.257 13 G C 1.016 175.846 174.900 -0.117 0.000 1.244 13 G CA -0.127 44.923 45.100 -0.083 0.000 0.916 13 G HN 0.275 nan 8.290 nan 0.000 0.564 14 T N -0.530 113.918 114.554 -0.177 0.000 2.777 14 T HA -0.088 4.261 4.350 -0.002 0.000 0.266 14 T C 1.319 175.802 174.700 -0.363 0.000 1.040 14 T CA 1.452 63.352 62.100 -0.332 0.000 1.141 14 T CB -0.217 68.333 68.868 -0.530 0.000 0.868 14 T HN 0.420 nan 8.240 nan 0.000 0.444 15 Y N 1.158 121.423 120.300 -0.058 0.000 2.571 15 Y HA 0.524 5.072 4.550 -0.002 0.000 0.275 15 Y C 1.293 177.113 175.900 -0.134 0.000 1.179 15 Y CA -0.440 57.587 58.100 -0.123 0.000 1.242 15 Y CB 0.147 38.520 38.460 -0.145 0.000 1.126 15 Y HN 0.355 nan 8.280 nan 0.000 0.524 16 G N -1.106 107.694 108.800 0.000 0.000 2.325 16 G HA2 0.084 4.043 3.960 -0.002 0.000 0.285 16 G HA3 0.084 4.043 3.960 -0.002 0.000 0.285 16 G C -1.614 173.250 174.900 -0.060 0.000 1.303 16 G CA -0.963 44.120 45.100 -0.029 0.000 0.970 16 G HN -0.129 nan 8.290 nan 0.000 0.490 17 V N -0.193 119.668 119.914 -0.088 0.000 2.732 17 V HA 0.549 4.668 4.120 -0.002 0.000 0.297 17 V C 0.605 176.517 176.094 -0.304 0.000 1.060 17 V CA -0.496 61.664 62.300 -0.234 0.000 1.038 17 V CB 1.421 33.050 31.823 -0.323 0.000 1.003 17 V HN 0.793 nan 8.190 nan 0.000 0.481 18 V N 4.302 123.983 119.914 -0.389 0.000 2.417 18 V HA 0.483 4.601 4.120 -0.002 0.000 0.291 18 V C -1.013 174.842 176.094 -0.398 0.000 1.024 18 V CA -0.616 61.531 62.300 -0.255 0.000 0.861 18 V CB 1.298 33.067 31.823 -0.089 0.000 0.985 18 V HN 0.711 nan 8.190 nan 0.000 0.436 19 Y N 2.435 122.784 120.300 0.081 0.000 2.446 19 Y HA 0.490 5.039 4.550 -0.002 0.000 0.345 19 Y C 0.250 176.198 175.900 0.079 0.000 0.984 19 Y CA -1.178 56.960 58.100 0.063 0.000 1.058 19 Y CB 1.742 40.222 38.460 0.033 0.000 1.220 19 Y HN 0.494 nan 8.280 nan 0.000 0.455 20 K N 2.120 122.661 120.400 0.236 0.000 2.297 20 K HA 0.761 5.080 4.320 -0.002 0.000 0.286 20 K C -0.991 175.639 176.600 0.050 0.000 1.053 20 K CA -0.112 56.224 56.287 0.082 0.000 0.940 20 K CB 0.334 32.795 32.500 -0.066 0.000 1.019 20 K HN 0.832 nan 8.250 nan 0.000 0.475 21 A N 4.114 126.952 122.820 0.029 0.000 2.566 21 A HA 0.547 4.866 4.320 -0.002 0.000 0.292 21 A C -1.456 176.183 177.584 0.092 0.000 1.112 21 A CA -0.926 51.154 52.037 0.073 0.000 0.707 21 A CB 1.499 20.575 19.000 0.126 0.000 1.302 21 A HN 0.822 nan 8.150 nan 0.000 0.409 22 R N 1.564 122.125 120.500 0.102 0.000 2.437 22 R HA 0.267 4.605 4.340 -0.002 0.000 0.310 22 R C -0.974 175.337 176.300 0.018 0.000 0.955 22 R CA -0.647 55.484 56.100 0.051 0.000 0.851 22 R CB 0.951 31.240 30.300 -0.018 0.000 1.161 22 R HN 0.805 nan 8.270 nan 0.000 0.446 23 N N 4.067 122.727 118.700 -0.066 0.000 2.416 23 N HA -0.042 4.696 4.740 -0.002 0.000 0.271 23 N C 0.171 175.500 175.510 -0.303 0.000 1.245 23 N CA 0.511 53.315 53.050 -0.410 0.000 0.940 23 N CB 0.853 39.159 38.487 -0.301 0.000 1.175 23 N HN 0.651 nan 8.380 nan 0.000 0.483 24 K N 2.626 122.827 120.400 -0.332 0.000 2.286 24 K HA -0.164 4.154 4.320 -0.002 0.000 0.203 24 K C 1.527 178.030 176.600 -0.162 0.000 1.045 24 K CA 1.373 57.543 56.287 -0.196 0.000 0.935 24 K CB 0.073 32.468 32.500 -0.175 0.000 0.737 24 K HN 0.618 nan 8.250 nan 0.000 0.460 25 L N -2.421 118.685 121.223 -0.196 0.000 2.265 25 L HA 0.097 4.436 4.340 -0.002 0.000 0.195 25 L C 2.447 179.253 176.870 -0.107 0.000 1.083 25 L CA 0.794 55.552 54.840 -0.136 0.000 0.798 25 L CB -1.417 40.563 42.059 -0.132 0.000 0.989 25 L HN -0.079 nan 8.230 nan 0.000 0.472 26 T N -2.568 111.915 114.554 -0.118 0.000 3.007 26 T HA 0.135 4.484 4.350 -0.002 0.000 0.270 26 T C 1.693 176.360 174.700 -0.055 0.000 1.107 26 T CA 0.908 62.965 62.100 -0.073 0.000 1.118 26 T CB -0.457 68.376 68.868 -0.059 0.000 0.889 26 T HN 0.838 nan 8.240 nan 0.000 0.506 27 G N 0.897 109.655 108.800 -0.071 0.000 2.257 27 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.267 27 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.267 27 G C -0.018 174.867 174.900 -0.026 0.000 0.984 27 G CA 0.466 45.537 45.100 -0.048 0.000 0.626 27 G HN 0.892 nan 8.290 nan 0.000 0.540 28 E N 0.888 121.080 120.200 -0.012 0.000 2.384 28 E HA 0.430 4.778 4.350 -0.002 0.000 0.266 28 E C 0.964 177.587 176.600 0.038 0.000 1.012 28 E CA 0.208 56.623 56.400 0.024 0.000 0.901 28 E CB 1.010 30.738 29.700 0.048 0.000 0.967 28 E HN 1.191 nan 8.360 nan 0.000 0.435 29 V N 2.983 122.912 119.914 0.024 0.000 2.607 29 V HA 0.722 4.841 4.120 -0.002 0.000 0.289 29 V C -0.147 175.979 176.094 0.053 0.000 1.053 29 V CA -0.513 61.772 62.300 -0.025 0.000 0.996 29 V CB 1.384 33.105 31.823 -0.169 0.000 0.995 29 V HN 0.508 nan 8.190 nan 0.000 0.476 30 V N 3.064 123.020 119.914 0.069 0.000 3.232 30 V HA 0.885 5.004 4.120 -0.002 0.000 0.303 30 V C -0.160 176.081 176.094 0.244 0.000 1.311 30 V CA -0.151 62.269 62.300 0.199 0.000 1.061 30 V CB 2.480 34.429 31.823 0.210 0.000 1.085 30 V HN 1.540 nan 8.190 nan 0.000 0.447 31 A N 3.254 126.262 122.820 0.314 0.000 2.276 31 A HA 0.779 5.098 4.320 -0.002 0.000 0.316 31 A C -1.155 176.552 177.584 0.204 0.000 1.229 31 A CA -0.388 51.837 52.037 0.313 0.000 0.851 31 A CB 0.829 20.028 19.000 0.332 0.000 1.165 31 A HN 0.643 nan 8.150 nan 0.000 0.513 32 L N 2.871 124.181 121.223 0.145 0.000 2.298 32 L HA 0.456 4.795 4.340 -0.002 0.000 0.284 32 L C -0.158 176.809 176.870 0.162 0.000 1.013 32 L CA -0.090 54.783 54.840 0.054 0.000 0.824 32 L CB 1.241 43.273 42.059 -0.044 0.000 1.221 32 L HN 0.845 nan 8.230 nan 0.000 0.418 33 K N 5.319 125.829 120.400 0.183 0.000 2.339 33 K HA 0.364 4.682 4.320 -0.002 0.000 0.264 33 K C -0.619 176.088 176.600 0.180 0.000 0.986 33 K CA -0.605 55.795 56.287 0.189 0.000 0.866 33 K CB 1.105 33.773 32.500 0.280 0.000 1.103 33 K HN 0.488 nan 8.250 nan 0.000 0.441 34 K N 4.906 125.400 120.400 0.156 0.000 2.276 34 K HA 0.246 4.564 4.320 -0.002 0.000 0.283 34 K C 0.241 176.798 176.600 -0.071 0.000 1.044 34 K CA -0.650 55.660 56.287 0.039 0.000 0.944 34 K CB 0.798 33.373 32.500 0.124 0.000 1.012 34 K HN 0.419 nan 8.250 nan 0.000 0.472 45 P HA 0.209 nan 4.420 nan 0.000 0.271 45 P C 1.213 178.520 177.300 0.012 0.000 1.216 45 P CA 0.256 63.369 63.100 0.022 0.000 0.776 45 P CB 1.387 33.103 31.700 0.027 0.000 0.881 46 S N 1.568 117.282 115.700 0.023 0.000 2.400 46 S HA -0.212 4.256 4.470 -0.002 0.000 0.232 46 S C 1.697 176.295 174.600 -0.002 0.000 1.025 46 S CA 1.849 60.061 58.200 0.019 0.000 0.993 46 S CB -1.682 61.533 63.200 0.025 0.000 0.808 46 S HN 0.694 nan 8.310 nan 0.000 0.478 47 T N 1.061 115.611 114.554 -0.007 0.000 2.652 47 T HA 0.003 4.351 4.350 -0.002 0.000 0.267 47 T C 2.103 176.768 174.700 -0.058 0.000 1.039 47 T CA 1.415 63.500 62.100 -0.025 0.000 1.153 47 T CB -1.285 67.571 68.868 -0.019 0.000 0.863 47 T HN 0.646 nan 8.240 nan 0.000 0.428 48 A N 1.897 124.686 122.820 -0.052 0.000 1.948 48 A HA -0.022 4.297 4.320 -0.002 0.000 0.220 48 A C 2.435 179.965 177.584 -0.091 0.000 1.177 48 A CA 1.646 53.627 52.037 -0.094 0.000 0.636 48 A CB -0.839 18.215 19.000 0.090 0.000 0.815 48 A HN 0.528 nan 8.150 nan 0.000 0.449 49 I N -0.912 119.625 120.570 -0.056 0.000 2.226 49 I HA -0.160 4.008 4.170 -0.002 0.000 0.245 49 I C 2.513 178.608 176.117 -0.036 0.000 1.100 49 I CA 1.481 62.753 61.300 -0.046 0.000 1.374 49 I CB -1.234 36.757 38.000 -0.014 0.000 1.057 49 I HN 0.201 nan 8.210 nan 0.000 0.413 50 R N 0.953 121.431 120.500 -0.036 0.000 2.090 50 R HA -0.072 4.267 4.340 -0.002 0.000 0.228 50 R C 2.176 178.447 176.300 -0.047 0.000 1.110 50 R CA 0.810 56.892 56.100 -0.030 0.000 0.973 50 R CB -0.320 29.967 30.300 -0.021 0.000 0.869 50 R HN 0.335 nan 8.270 nan 0.000 0.440 51 E N 0.272 120.421 120.200 -0.084 0.000 2.028 51 E HA -0.121 4.227 4.350 -0.002 0.000 0.191 51 E C 2.070 178.610 176.600 -0.100 0.000 0.988 51 E CA 1.122 57.456 56.400 -0.111 0.000 0.799 51 E CB -0.230 29.349 29.700 -0.202 0.000 0.755 51 E HN 0.334 nan 8.360 nan 0.000 0.447 52 I N 1.226 121.725 120.570 -0.118 0.000 2.361 52 I HA -0.221 3.948 4.170 -0.002 0.000 0.251 52 I C 2.270 178.368 176.117 -0.030 0.000 1.133 52 I CA 0.728 61.985 61.300 -0.072 0.000 1.413 52 I CB -0.243 37.722 38.000 -0.059 0.000 1.073 52 I HN -0.037 nan 8.210 nan 0.000 0.424 53 S N 1.006 116.690 115.700 -0.026 0.000 2.368 53 S HA -0.075 4.394 4.470 -0.002 0.000 0.224 53 S C 2.020 176.618 174.600 -0.003 0.000 1.029 53 S CA 1.015 59.209 58.200 -0.009 0.000 0.988 53 S CB -0.279 62.919 63.200 -0.002 0.000 0.838 53 S HN 0.351 nan 8.310 nan 0.000 0.462 54 L N 1.244 122.462 121.223 -0.008 0.000 2.081 54 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 54 L C 2.153 179.025 176.870 0.004 0.000 1.080 54 L CA 1.146 55.985 54.840 -0.002 0.000 0.754 54 L CB -0.664 41.391 42.059 -0.007 0.000 0.893 54 L HN 0.325 nan 8.230 nan 0.000 0.433 55 L N -0.575 120.653 121.223 0.009 0.000 2.141 55 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 55 L C 2.475 179.370 176.870 0.041 0.000 1.094 55 L CA 1.172 56.033 54.840 0.035 0.000 0.763 55 L CB -0.489 41.608 42.059 0.063 0.000 0.908 55 L HN 0.231 nan 8.230 nan 0.000 0.437 56 K N -0.173 120.241 120.400 0.024 0.000 2.280 56 K HA -0.188 4.131 4.320 -0.002 0.000 0.202 56 K C 1.847 178.460 176.600 0.023 0.000 1.047 56 K CA 0.984 57.283 56.287 0.020 0.000 0.942 56 K CB 0.076 32.581 32.500 0.007 0.000 0.739 56 K HN 0.175 nan 8.250 nan 0.000 0.457 57 E N 0.331 120.543 120.200 0.021 0.000 2.140 57 E HA -0.027 4.322 4.350 -0.002 0.000 0.191 57 E C 0.212 176.832 176.600 0.034 0.000 0.973 57 E CA 0.396 56.810 56.400 0.023 0.000 0.829 57 E CB 0.141 29.852 29.700 0.020 0.000 0.781 57 E HN 0.113 nan 8.360 nan 0.000 0.466 58 L N 1.590 122.830 121.223 0.029 0.000 2.448 58 L HA 0.380 4.719 4.340 -0.002 0.000 0.278 58 L C -0.927 176.013 176.870 0.117 0.000 1.201 58 L CA 0.246 55.159 54.840 0.122 0.000 1.036 58 L CB -1.360 40.714 42.059 0.024 0.000 1.325 58 L HN -0.116 nan 8.230 nan 0.000 0.441 59 N N 2.515 121.229 118.700 0.024 0.000 2.438 59 N HA 0.579 5.318 4.740 -0.002 0.000 0.282 59 N C -0.829 174.450 175.510 -0.385 0.000 1.037 59 N CA -0.344 52.639 53.050 -0.110 0.000 0.942 59 N CB 1.091 39.535 38.487 -0.071 0.000 1.136 59 N HN 0.692 nan 8.380 nan 0.000 0.481 60 H N 1.048 119.841 119.070 -0.462 0.000 3.085 60 H HA 0.252 4.806 4.556 -0.002 0.000 0.356 60 H C -2.318 172.823 175.328 -0.312 0.000 1.178 60 H CA -1.532 54.155 56.048 -0.601 0.000 1.214 60 H CB 1.808 31.029 29.762 -0.902 0.000 1.881 60 H HN 0.324 nan 8.280 nan 0.000 0.538 61 P HA -0.075 nan 4.420 nan 0.000 0.220 61 P C -0.285 176.961 177.300 -0.090 0.000 1.144 61 P CA 1.358 64.281 63.100 -0.295 0.000 0.800 61 P CB 0.178 31.651 31.700 -0.378 0.000 0.772 62 N N -1.210 117.582 118.700 0.153 0.000 2.273 62 N HA 0.230 4.968 4.740 -0.002 0.000 0.231 62 N C -0.247 175.305 175.510 0.071 0.000 1.134 62 N CA -0.077 53.054 53.050 0.135 0.000 0.856 62 N CB 0.232 38.800 38.487 0.136 0.000 1.068 62 N HN 0.124 nan 8.380 nan 0.000 0.510 63 I N 0.818 121.416 120.570 0.046 0.000 2.466 63 I HA 0.247 4.415 4.170 -0.002 0.000 0.289 63 I C -0.209 175.926 176.117 0.029 0.000 1.026 63 I CA -1.187 60.128 61.300 0.024 0.000 1.078 63 I CB 2.213 40.193 38.000 -0.034 0.000 1.249 63 I HN -0.220 nan 8.210 nan 0.000 0.429 64 V N 6.288 126.220 119.914 0.030 0.000 2.509 64 V HA -0.072 4.047 4.120 -0.002 0.000 0.297 64 V C 0.709 176.893 176.094 0.150 0.000 1.014 64 V CA 0.121 62.439 62.300 0.030 0.000 1.127 64 V CB 0.202 31.973 31.823 -0.087 0.000 0.925 64 V HN 0.667 nan 8.190 nan 0.000 0.480 65 K N 4.680 125.173 120.400 0.156 0.000 2.379 65 K HA 0.197 4.516 4.320 -0.002 0.000 0.284 65 K C -0.374 176.399 176.600 0.287 0.000 1.044 65 K CA -0.747 55.639 56.287 0.166 0.000 0.974 65 K CB 0.575 33.129 32.500 0.089 0.000 0.962 65 K HN 0.524 nan 8.250 nan 0.000 0.474 66 L N 6.738 128.101 121.223 0.233 0.000 2.433 66 L HA 0.067 4.406 4.340 -0.002 0.000 0.284 66 L C 0.293 177.132 176.870 -0.052 0.000 1.120 66 L CA 0.147 54.998 54.840 0.018 0.000 0.879 66 L CB 0.313 42.383 42.059 0.019 0.000 1.232 66 L HN 0.793 nan 8.230 nan 0.000 0.454 67 L N 3.366 124.539 121.223 -0.083 0.000 2.072 67 L HA 0.184 4.522 4.340 -0.002 0.000 0.205 67 L C 0.503 177.353 176.870 -0.032 0.000 1.079 67 L CA 1.059 55.887 54.840 -0.020 0.000 0.752 67 L CB -0.561 41.514 42.059 0.026 0.000 0.906 67 L HN 0.639 nan 8.230 nan 0.000 0.436 68 D N -2.393 117.953 120.400 -0.089 0.000 2.663 68 D HA 0.375 5.013 4.640 -0.002 0.000 0.233 68 D C -1.395 174.853 176.300 -0.088 0.000 1.240 68 D CA -0.254 53.720 54.000 -0.044 0.000 0.774 68 D CB 3.084 43.904 40.800 0.034 0.000 1.443 68 D HN -0.399 nan 8.370 nan 0.000 0.441 69 V N 2.129 122.026 119.914 -0.030 0.000 2.376 69 V HA 0.441 4.560 4.120 -0.002 0.000 0.287 69 V C 0.072 176.201 176.094 0.059 0.000 1.015 69 V CA -0.564 61.730 62.300 -0.010 0.000 0.834 69 V CB 1.384 33.201 31.823 -0.010 0.000 1.001 69 V HN 0.379 nan 8.190 nan 0.000 0.428 70 I N 4.582 125.213 120.570 0.102 0.000 2.337 70 I HA 0.341 4.510 4.170 -0.002 0.000 0.285 70 I C 0.079 176.342 176.117 0.244 0.000 1.041 70 I CA -0.236 61.168 61.300 0.173 0.000 1.199 70 I CB 0.624 38.738 38.000 0.190 0.000 1.370 70 I HN 0.673 nan 8.210 nan 0.000 0.470 71 H N 6.002 125.120 119.070 0.080 0.000 2.746 71 H HA 0.387 4.942 4.556 -0.002 0.000 0.269 71 H C -0.916 174.454 175.328 0.070 0.000 1.248 71 H CA -0.276 55.806 56.048 0.058 0.000 1.258 71 H CB 0.564 30.345 29.762 0.032 0.000 1.441 71 H HN 0.456 nan 8.280 nan 0.000 0.508 72 T N 3.737 118.403 114.554 0.186 0.000 2.861 72 T HA 0.054 4.403 4.350 -0.002 0.000 0.287 72 T C 0.003 174.751 174.700 0.080 0.000 1.003 72 T CA -0.703 61.447 62.100 0.083 0.000 0.977 72 T CB 1.438 70.383 68.868 0.128 0.000 0.996 72 T HN 0.692 nan 8.240 nan 0.000 0.448 73 E N 1.978 122.182 120.200 0.006 0.000 2.440 73 E HA -0.213 4.136 4.350 -0.002 0.000 0.246 73 E C -0.018 176.600 176.600 0.029 0.000 1.165 73 E CA 0.662 57.074 56.400 0.018 0.000 0.726 73 E CB -1.950 27.783 29.700 0.055 0.000 1.271 73 E HN 0.806 nan 8.360 nan 0.000 0.397 74 N N -1.014 117.683 118.700 -0.005 0.000 2.740 74 N HA -0.221 4.517 4.740 -0.002 0.000 0.248 74 N C -0.944 174.649 175.510 0.137 0.000 1.062 74 N CA 1.580 54.691 53.050 0.102 0.000 0.704 74 N CB -0.108 38.415 38.487 0.060 0.000 0.968 74 N HN 0.219 nan 8.380 nan 0.000 0.547 75 K N 0.056 120.551 120.400 0.159 0.000 2.444 75 K HA 0.596 4.915 4.320 -0.002 0.000 0.252 75 K C -0.492 176.065 176.600 -0.071 0.000 0.993 75 K CA -0.605 55.668 56.287 -0.024 0.000 0.847 75 K CB 2.118 34.573 32.500 -0.075 0.000 1.340 75 K HN 0.066 nan 8.250 nan 0.000 0.446 76 L N 2.287 123.291 121.223 -0.365 0.000 2.376 76 L HA 0.455 4.794 4.340 -0.002 0.000 0.275 76 L C -1.596 174.965 176.870 -0.516 0.000 0.987 76 L CA -0.850 53.801 54.840 -0.316 0.000 0.828 76 L CB 1.004 42.905 42.059 -0.263 0.000 1.249 76 L HN 0.538 nan 8.230 nan 0.000 0.409 77 Y N 4.412 124.701 120.300 -0.018 0.000 2.361 77 Y HA 0.472 5.021 4.550 -0.002 0.000 0.337 77 Y C -0.312 175.533 175.900 -0.091 0.000 0.965 77 Y CA -0.649 57.421 58.100 -0.050 0.000 1.091 77 Y CB 1.915 40.329 38.460 -0.077 0.000 1.182 77 Y HN 0.322 nan 8.280 nan 0.000 0.450 78 L N 4.255 125.497 121.223 0.031 0.000 2.295 78 L HA 0.656 4.995 4.340 -0.002 0.000 0.285 78 L C -0.675 176.021 176.870 -0.290 0.000 1.035 78 L CA -1.165 53.564 54.840 -0.185 0.000 0.806 78 L CB 1.196 43.118 42.059 -0.228 0.000 1.214 78 L HN 0.301 nan 8.230 nan 0.000 0.426 79 V N 3.323 123.003 119.914 -0.390 0.000 2.370 79 V HA 0.418 4.537 4.120 -0.002 0.000 0.279 79 V C -0.371 175.491 176.094 -0.387 0.000 1.029 79 V CA -0.280 61.838 62.300 -0.303 0.000 0.870 79 V CB 0.965 32.684 31.823 -0.173 0.000 0.984 79 V HN 0.370 nan 8.190 nan 0.000 0.451 80 F N 2.272 122.254 119.950 0.053 0.000 2.538 80 F HA 0.466 4.992 4.527 -0.002 0.000 0.325 80 F C 0.679 176.529 175.800 0.083 0.000 1.066 80 F CA -1.261 56.776 58.000 0.061 0.000 0.946 80 F CB 1.552 40.583 39.000 0.052 0.000 1.199 80 F HN 0.666 nan 8.300 nan 0.000 0.473 81 E N 1.511 121.878 120.200 0.279 0.000 2.442 81 E HA 0.038 4.386 4.350 -0.002 0.000 0.262 81 E C -1.159 175.562 176.600 0.201 0.000 1.004 81 E CA -0.226 56.294 56.400 0.200 0.000 0.928 81 E CB 0.619 30.400 29.700 0.134 0.000 0.937 81 E HN 0.444 nan 8.360 nan 0.000 0.446 82 F N 3.394 123.374 119.950 0.051 0.000 2.404 82 F HA 0.387 4.913 4.527 -0.002 0.000 0.345 82 F C -1.244 174.521 175.800 -0.059 0.000 1.110 82 F CA -0.704 57.286 58.000 -0.015 0.000 1.130 82 F CB 0.590 39.552 39.000 -0.064 0.000 1.129 82 F HN 0.398 nan 8.300 nan 0.000 0.500 83 L N 5.552 126.200 121.223 -0.957 0.000 2.323 83 L HA 0.350 4.688 4.340 -0.002 0.000 0.265 83 L C 0.278 176.482 176.870 -1.110 0.000 1.012 83 L CA -0.516 53.889 54.840 -0.725 0.000 0.820 83 L CB 1.783 43.642 42.059 -0.333 0.000 1.334 83 L HN 0.600 nan 8.230 nan 0.000 0.427 84 H N -1.078 117.726 119.070 -0.443 0.000 2.544 84 H HA 0.265 4.819 4.556 -0.002 0.000 0.269 84 H C -0.072 175.175 175.328 -0.134 0.000 0.970 84 H CA 0.459 56.390 56.048 -0.196 0.000 1.219 84 H CB 0.487 30.278 29.762 0.049 0.000 1.421 84 H HN 0.460 nan 8.280 nan 0.000 0.555 85 Q N 0.508 120.258 119.800 -0.082 0.000 2.482 85 Q HA 0.217 4.556 4.340 -0.002 0.000 0.286 85 Q C -1.661 174.271 176.000 -0.114 0.000 1.007 85 Q CA -1.007 54.760 55.803 -0.059 0.000 0.801 85 Q CB 2.155 30.894 28.738 0.002 0.000 1.455 85 Q HN 0.337 nan 8.270 nan 0.000 0.398 86 D N 0.471 120.827 120.400 -0.074 0.000 2.340 86 D HA 0.226 4.864 4.640 -0.002 0.000 0.243 86 D C 0.517 176.799 176.300 -0.029 0.000 0.988 86 D CA -0.749 53.197 54.000 -0.090 0.000 0.959 86 D CB 0.987 41.733 40.800 -0.090 0.000 1.226 86 D HN 0.420 nan 8.370 nan 0.000 0.509 87 L N 0.407 121.598 121.223 -0.054 0.000 2.191 87 L HA -0.047 4.292 4.340 -0.002 0.000 0.212 87 L C 1.905 178.828 176.870 0.088 0.000 1.103 87 L CA 1.793 56.651 54.840 0.029 0.000 0.769 87 L CB -0.872 41.159 42.059 -0.046 0.000 0.908 87 L HN 0.600 nan 8.230 nan 0.000 0.438 88 K N 0.282 120.699 120.400 0.028 0.000 2.025 88 K HA -0.205 4.114 4.320 -0.002 0.000 0.207 88 K C 2.213 178.852 176.600 0.064 0.000 1.049 88 K CA 1.845 58.154 56.287 0.037 0.000 0.933 88 K CB -0.449 32.049 32.500 -0.002 0.000 0.714 88 K HN 0.264 nan 8.250 nan 0.000 0.438 89 K N -0.858 119.583 120.400 0.068 0.000 2.147 89 K HA -0.149 4.170 4.320 -0.002 0.000 0.205 89 K C 2.016 178.702 176.600 0.143 0.000 1.049 89 K CA 1.391 57.730 56.287 0.088 0.000 0.936 89 K CB -0.279 32.270 32.500 0.080 0.000 0.722 89 K HN 0.225 nan 8.250 nan 0.000 0.446 90 F N 1.342 121.299 119.950 0.012 0.000 2.206 90 F HA -0.059 4.467 4.527 -0.002 0.000 0.298 90 F C 1.978 177.797 175.800 0.032 0.000 1.090 90 F CA 1.166 59.180 58.000 0.024 0.000 1.323 90 F CB -0.088 38.931 39.000 0.033 0.000 1.028 90 F HN -0.034 nan 8.300 nan 0.000 0.492 91 M N -0.151 119.457 119.600 0.013 0.000 2.086 91 M HA -0.214 4.264 4.480 -0.002 0.000 0.261 91 M C 1.851 178.100 176.300 -0.085 0.000 1.067 91 M CA 1.810 57.067 55.300 -0.072 0.000 1.116 91 M CB -0.616 32.003 32.600 0.032 0.000 1.348 91 M HN 0.016 nan 8.290 nan 0.000 0.407 92 D N 0.724 121.110 120.400 -0.023 0.000 2.117 92 D HA -0.120 4.518 4.640 -0.002 0.000 0.197 92 D C 1.926 178.202 176.300 -0.040 0.000 0.987 92 D CA 1.703 55.696 54.000 -0.013 0.000 0.829 92 D CB -0.259 40.551 40.800 0.017 0.000 0.961 92 D HN 0.357 nan 8.370 nan 0.000 0.460 93 A N 0.319 123.108 122.820 -0.053 0.000 2.125 93 A HA -0.067 4.251 4.320 -0.002 0.000 0.219 93 A C 1.956 179.454 177.584 -0.142 0.000 1.156 93 A CA 1.105 53.106 52.037 -0.060 0.000 0.671 93 A CB 0.002 19.001 19.000 -0.001 0.000 0.794 93 A HN 0.110 nan 8.150 nan 0.000 0.459 94 S N -1.084 114.464 115.700 -0.253 0.000 2.664 94 S HA 0.461 4.930 4.470 -0.002 0.000 0.245 94 S C 1.517 176.028 174.600 -0.150 0.000 1.019 94 S CA 0.211 58.247 58.200 -0.274 0.000 0.996 94 S CB 0.530 63.402 63.200 -0.547 0.000 0.878 94 S HN 0.689 nan 8.310 nan 0.000 0.493 95 A N 1.965 124.727 122.820 -0.096 0.000 1.930 95 A HA 0.014 4.332 4.320 -0.002 0.000 0.217 95 A C 1.998 179.555 177.584 -0.045 0.000 1.175 95 A CA 0.905 52.907 52.037 -0.059 0.000 0.627 95 A CB -0.478 18.499 19.000 -0.037 0.000 0.815 95 A HN 0.436 nan 8.150 nan 0.000 0.443 96 L N 0.022 121.223 121.223 -0.036 0.000 1.971 96 L HA -0.186 4.153 4.340 -0.002 0.000 0.215 96 L C 2.843 179.699 176.870 -0.023 0.000 1.072 96 L CA 2.818 57.644 54.840 -0.023 0.000 0.758 96 L CB -1.347 40.704 42.059 -0.013 0.000 0.889 96 L HN 0.683 nan 8.230 nan 0.000 0.433 97 T N -3.740 110.800 114.554 -0.023 0.000 2.990 97 T HA 0.361 4.710 4.350 -0.002 0.000 0.250 97 T C 0.870 175.554 174.700 -0.027 0.000 1.041 97 T CA 0.559 62.649 62.100 -0.016 0.000 1.010 97 T CB 0.582 69.452 68.868 0.004 0.000 1.003 97 T HN 0.586 nan 8.240 nan 0.000 0.499 98 G N 1.327 110.097 108.800 -0.051 0.000 2.712 98 G HA2 -0.064 3.894 3.960 -0.002 0.000 0.686 98 G HA3 -0.064 3.894 3.960 -0.002 0.000 0.686 98 G C -0.626 174.231 174.900 -0.070 0.000 1.321 98 G CA -0.610 44.454 45.100 -0.059 0.000 0.813 98 G HN 0.640 nan 8.290 nan 0.000 0.599 99 I N 2.431 122.957 120.570 -0.072 0.000 2.556 99 I HA 0.192 4.360 4.170 -0.002 0.000 0.284 99 I C -1.445 174.672 176.117 0.000 0.000 1.114 99 I CA -1.421 59.852 61.300 -0.044 0.000 1.418 99 I CB 0.780 38.797 38.000 0.029 0.000 1.394 99 I HN 0.258 nan 8.210 nan 0.000 0.552 100 P HA -0.070 nan 4.420 nan 0.000 0.266 100 P C 0.543 177.852 177.300 0.015 0.000 1.195 100 P CA -0.244 62.861 63.100 0.008 0.000 0.768 100 P CB 0.622 32.325 31.700 0.005 0.000 0.838 101 L N 6.350 127.591 121.223 0.030 0.000 2.079 101 L HA -0.077 4.261 4.340 -0.002 0.000 0.210 101 L C -0.984 175.900 176.870 0.024 0.000 1.081 101 L CA 2.403 57.282 54.840 0.065 0.000 0.752 101 L CB -1.904 40.205 42.059 0.082 0.000 0.896 101 L HN 0.382 nan 8.230 nan 0.000 0.433 102 P HA -0.153 nan 4.420 nan 0.000 0.218 102 P C 1.832 179.074 177.300 -0.096 0.000 1.149 102 P CA 1.063 64.121 63.100 -0.070 0.000 0.817 102 P CB -0.032 31.630 31.700 -0.064 0.000 0.785 103 L N -1.017 120.138 121.223 -0.114 0.000 2.131 103 L HA -0.012 4.327 4.340 -0.002 0.000 0.206 103 L C 2.142 178.845 176.870 -0.279 0.000 1.087 103 L CA 1.439 56.121 54.840 -0.263 0.000 0.767 103 L CB -1.087 40.813 42.059 -0.264 0.000 0.917 103 L HN -0.148 nan 8.230 nan 0.000 0.441 104 I N -0.287 120.253 120.570 -0.049 0.000 2.163 104 I HA -0.362 3.806 4.170 -0.002 0.000 0.243 104 I C 2.551 178.773 176.117 0.174 0.000 1.085 104 I CA 1.740 63.117 61.300 0.129 0.000 1.347 104 I CB -0.389 37.753 38.000 0.236 0.000 1.044 104 I HN 0.299 nan 8.210 nan 0.000 0.408 105 K N 0.404 120.880 120.400 0.127 0.000 2.057 105 K HA -0.224 4.094 4.320 -0.002 0.000 0.207 105 K C 2.349 179.059 176.600 0.183 0.000 1.049 105 K CA 1.857 58.218 56.287 0.124 0.000 0.931 105 K CB -0.101 32.290 32.500 -0.181 0.000 0.714 105 K HN 0.169 nan 8.250 nan 0.000 0.440 106 S N -0.564 115.168 115.700 0.053 0.000 2.355 106 S HA -0.135 4.334 4.470 -0.002 0.000 0.222 106 S C 1.881 176.623 174.600 0.237 0.000 1.031 106 S CA 0.788 59.034 58.200 0.077 0.000 0.993 106 S CB -0.369 62.804 63.200 -0.046 0.000 0.859 106 S HN 0.372 nan 8.310 nan 0.000 0.453 107 Y N 1.424 121.777 120.300 0.088 0.000 2.097 107 Y HA -0.058 4.490 4.550 -0.002 0.000 0.282 107 Y C 2.392 178.327 175.900 0.058 0.000 1.152 107 Y CA 0.764 58.902 58.100 0.062 0.000 1.136 107 Y CB -1.417 37.083 38.460 0.068 0.000 0.975 107 Y HN 0.302 nan 8.280 nan 0.000 0.498 108 L N -0.652 120.727 121.223 0.260 0.000 2.043 108 L HA -0.259 4.079 4.340 -0.002 0.000 0.212 108 L C 2.251 179.162 176.870 0.067 0.000 1.075 108 L CA 1.675 56.601 54.840 0.143 0.000 0.752 108 L CB -1.221 40.877 42.059 0.065 0.000 0.891 108 L HN 0.155 nan 8.230 nan 0.000 0.432 109 F N -0.092 119.765 119.950 -0.155 0.000 2.146 109 F HA -0.200 4.325 4.527 -0.002 0.000 0.298 109 F C 2.473 178.116 175.800 -0.261 0.000 1.096 109 F CA 1.828 59.512 58.000 -0.527 0.000 1.275 109 F CB -0.236 38.464 39.000 -0.501 0.000 1.008 109 F HN 0.233 nan 8.300 nan 0.000 0.480 110 Q N -0.572 119.227 119.800 -0.003 0.000 2.123 110 Q HA -0.143 4.195 4.340 -0.002 0.000 0.199 110 Q C 2.111 178.047 176.000 -0.106 0.000 0.966 110 Q CA 1.056 56.825 55.803 -0.055 0.000 0.845 110 Q CB -0.252 28.526 28.738 0.066 0.000 0.907 110 Q HN 0.302 nan 8.270 nan 0.000 0.439 111 L N 0.563 121.744 121.223 -0.071 0.000 2.017 111 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 111 L C 2.139 178.937 176.870 -0.121 0.000 1.073 111 L CA 1.628 56.423 54.840 -0.075 0.000 0.745 111 L CB -1.019 41.015 42.059 -0.042 0.000 0.894 111 L HN 0.257 nan 8.230 nan 0.000 0.432 112 L N -1.215 119.906 121.223 -0.169 0.000 2.079 112 L HA -0.284 4.055 4.340 -0.002 0.000 0.210 112 L C 2.640 179.350 176.870 -0.268 0.000 1.081 112 L CA 1.163 55.879 54.840 -0.205 0.000 0.752 112 L CB -0.447 41.460 42.059 -0.253 0.000 0.896 112 L HN 0.396 nan 8.230 nan 0.000 0.433 113 Q N -0.444 119.144 119.800 -0.353 0.000 2.030 113 Q HA -0.186 4.152 4.340 -0.002 0.000 0.204 113 Q C 2.334 178.135 176.000 -0.332 0.000 0.986 113 Q CA 1.591 57.219 55.803 -0.292 0.000 0.843 113 Q CB -0.549 28.053 28.738 -0.227 0.000 0.904 113 Q HN 0.629 nan 8.270 nan 0.000 0.420 114 G N 0.890 109.494 108.800 -0.327 0.000 2.476 114 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.218 114 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.218 114 G C 1.311 176.013 174.900 -0.329 0.000 1.164 114 G CA 0.845 45.686 45.100 -0.432 0.000 0.768 114 G HN 0.123 nan 8.290 nan 0.000 0.560 115 L N 1.236 122.316 121.223 -0.237 0.000 2.056 115 L HA 0.136 4.475 4.340 -0.002 0.000 0.207 115 L C 3.292 179.899 176.870 -0.439 0.000 1.078 115 L CA 1.687 56.308 54.840 -0.364 0.000 0.749 115 L CB -0.872 41.011 42.059 -0.294 0.000 0.901 115 L HN 0.280 nan 8.230 nan 0.000 0.433 116 A N -1.166 121.518 122.820 -0.228 0.000 1.940 116 A HA -0.275 4.044 4.320 -0.002 0.000 0.219 116 A C 2.285 179.838 177.584 -0.050 0.000 1.176 116 A CA 1.744 53.726 52.037 -0.092 0.000 0.631 116 A CB -0.952 18.011 19.000 -0.062 0.000 0.814 116 A HN 0.400 nan 8.150 nan 0.000 0.446 117 F N 0.346 120.138 119.950 -0.263 0.000 2.075 117 F HA -0.223 4.303 4.527 -0.002 0.000 0.297 117 F C 2.522 178.255 175.800 -0.111 0.000 1.113 117 F CA 1.778 59.659 58.000 -0.199 0.000 1.218 117 F CB -0.760 37.970 39.000 -0.449 0.000 0.984 117 F HN 0.295 nan 8.300 nan 0.000 0.472 118 C N 0.350 119.486 119.300 -0.273 0.000 2.413 118 C HA -0.220 4.238 4.460 -0.002 0.000 0.276 118 C C 2.731 177.713 174.990 -0.013 0.000 1.236 118 C CA 1.354 60.183 59.018 -0.315 0.000 1.735 118 C CB -1.630 25.802 27.740 -0.514 0.000 2.031 118 C HN 0.541 nan 8.230 nan 0.000 0.474 119 H N 1.154 120.217 119.070 -0.012 0.000 2.421 119 H HA -0.077 4.477 4.556 -0.002 0.000 0.298 119 H C 2.524 177.831 175.328 -0.034 0.000 1.087 119 H CA 1.880 57.944 56.048 0.026 0.000 1.330 119 H CB -0.787 29.009 29.762 0.057 0.000 1.388 119 H HN 0.636 nan 8.280 nan 0.000 0.526 120 S N 0.107 115.827 115.700 0.032 0.000 2.423 120 S HA -0.140 4.329 4.470 -0.002 0.000 0.231 120 S C 1.270 175.735 174.600 -0.226 0.000 1.014 120 S CA 0.938 59.086 58.200 -0.087 0.000 0.965 120 S CB -0.314 62.811 63.200 -0.124 0.000 0.785 120 S HN 0.484 nan 8.310 nan 0.000 0.495 121 H N 1.344 120.269 119.070 -0.242 0.000 2.519 121 H HA 0.459 5.014 4.556 -0.002 0.000 0.289 121 H C 0.383 175.652 175.328 -0.098 0.000 1.040 121 H CA -0.015 55.906 56.048 -0.211 0.000 1.165 121 H CB -0.034 29.527 29.762 -0.336 0.000 1.462 121 H HN 0.373 nan 8.280 nan 0.000 0.555 122 R N -1.359 119.162 120.500 0.035 0.000 3.875 122 R HA -0.124 4.215 4.340 -0.002 0.000 0.321 122 R C -0.960 175.397 176.300 0.095 0.000 1.196 122 R CA 0.555 56.684 56.100 0.047 0.000 0.868 122 R CB -2.472 27.833 30.300 0.009 0.000 1.333 122 R HN 0.047 nan 8.270 nan 0.000 0.522 123 V N 2.567 122.573 119.914 0.153 0.000 2.370 123 V HA 0.426 4.545 4.120 -0.002 0.000 0.283 123 V C 0.606 176.967 176.094 0.445 0.000 1.023 123 V CA -0.694 61.740 62.300 0.223 0.000 0.857 123 V CB 1.335 33.245 31.823 0.145 0.000 0.985 123 V HN 0.190 nan 8.190 nan 0.000 0.443 124 L N 1.845 123.299 121.223 0.385 0.000 2.352 124 L HA 0.620 4.959 4.340 -0.002 0.000 0.269 124 L C 1.169 178.190 176.870 0.252 0.000 1.034 124 L CA -0.714 54.391 54.840 0.441 0.000 0.806 124 L CB 0.719 42.936 42.059 0.264 0.000 1.244 124 L HN 0.560 nan 8.230 nan 0.000 0.447 125 H N 1.009 119.950 119.070 -0.215 0.000 2.317 125 H HA 0.033 4.588 4.556 -0.002 0.000 0.304 125 H C 0.793 176.005 175.328 -0.194 0.000 1.067 125 H CA 1.999 57.640 56.048 -0.679 0.000 1.352 125 H CB 0.304 29.451 29.762 -1.025 0.000 1.398 125 H HN 0.764 nan 8.280 nan 0.000 0.510 126 R N -1.711 118.890 120.500 0.170 0.000 3.749 126 R HA -0.189 4.150 4.340 -0.002 0.000 0.476 126 R C -0.439 175.955 176.300 0.156 0.000 0.814 126 R CA 1.235 57.435 56.100 0.168 0.000 1.494 126 R CB -1.842 28.575 30.300 0.195 0.000 2.164 126 R HN 0.415 nan 8.270 nan 0.000 0.473 127 D N 0.426 121.006 120.400 0.300 0.000 2.940 127 D HA 0.273 4.912 4.640 -0.002 0.000 0.366 127 D C -0.464 175.800 176.300 -0.060 0.000 1.446 127 D CA -0.261 53.836 54.000 0.161 0.000 0.780 127 D CB 0.354 41.243 40.800 0.149 0.000 1.206 127 D HN 0.132 nan 8.370 nan 0.000 0.454 128 L N 1.592 122.647 121.223 -0.281 0.000 2.490 128 L HA 0.212 4.551 4.340 -0.002 0.000 0.274 128 L C 0.613 177.271 176.870 -0.353 0.000 1.201 128 L CA 0.592 55.145 54.840 -0.479 0.000 0.869 128 L CB 0.330 42.163 42.059 -0.377 0.000 1.123 128 L HN 0.180 nan 8.230 nan 0.000 0.484 129 K N 1.931 122.053 120.400 -0.462 0.000 2.642 129 K HA 0.368 4.686 4.320 -0.002 0.000 0.290 129 K C -2.817 173.495 176.600 -0.481 0.000 1.006 129 K CA -1.403 54.467 56.287 -0.695 0.000 0.869 129 K CB 1.361 33.606 32.500 -0.426 0.000 1.499 129 K HN -0.089 nan 8.250 nan 0.000 0.403 130 P HA -0.126 nan 4.420 nan 0.000 0.220 130 P C 0.709 177.908 177.300 -0.168 0.000 1.148 130 P CA 1.206 64.166 63.100 -0.234 0.000 0.803 130 P CB 0.193 31.825 31.700 -0.114 0.000 0.782 131 Q N 0.017 119.717 119.800 -0.166 0.000 2.170 131 Q HA -0.139 4.199 4.340 -0.002 0.000 0.203 131 Q C 1.087 177.008 176.000 -0.133 0.000 0.976 131 Q CA 1.470 57.198 55.803 -0.126 0.000 0.858 131 Q CB -1.093 27.574 28.738 -0.119 0.000 0.907 131 Q HN 0.457 nan 8.270 nan 0.000 0.433 132 N N -0.759 117.847 118.700 -0.157 0.000 2.320 132 N HA 0.131 4.869 4.740 -0.002 0.000 0.237 132 N C -1.057 174.361 175.510 -0.153 0.000 1.129 132 N CA -0.015 52.953 53.050 -0.137 0.000 0.854 132 N CB 0.336 38.775 38.487 -0.080 0.000 1.083 132 N HN -0.021 nan 8.380 nan 0.000 0.504 133 L N 1.067 122.187 121.223 -0.172 0.000 2.316 133 L HA 0.502 4.840 4.340 -0.002 0.000 0.280 133 L C -0.557 176.197 176.870 -0.194 0.000 1.006 133 L CA -0.686 54.044 54.840 -0.183 0.000 0.836 133 L CB 1.273 43.213 42.059 -0.199 0.000 1.221 133 L HN 0.164 nan 8.230 nan 0.000 0.418 134 L N 5.021 126.125 121.223 -0.198 0.000 2.325 134 L HA 0.709 5.047 4.340 -0.002 0.000 0.278 134 L C -0.099 176.627 176.870 -0.240 0.000 1.023 134 L CA -0.746 53.968 54.840 -0.210 0.000 0.811 134 L CB 1.856 43.791 42.059 -0.206 0.000 1.249 134 L HN 0.523 nan 8.230 nan 0.000 0.431 135 I N -0.510 119.915 120.570 -0.242 0.000 2.892 135 I HA 0.675 4.844 4.170 -0.002 0.000 0.306 135 I C -0.984 175.036 176.117 -0.161 0.000 1.078 135 I CA -0.696 60.446 61.300 -0.263 0.000 1.032 135 I CB 2.217 39.989 38.000 -0.381 0.000 1.229 135 I HN 0.641 nan 8.210 nan 0.000 0.435 136 N N 0.495 119.128 118.700 -0.112 0.000 3.091 136 N HA 0.389 5.127 4.740 -0.002 0.000 0.329 136 N C 0.443 175.921 175.510 -0.053 0.000 1.430 136 N CA -0.119 52.901 53.050 -0.050 0.000 0.755 136 N CB 0.502 38.982 38.487 -0.011 0.000 1.626 136 N HN 0.720 nan 8.380 nan 0.000 0.614 137 T N -3.431 111.102 114.554 -0.035 0.000 3.085 137 T HA 0.078 4.427 4.350 -0.002 0.000 0.263 137 T C 0.553 175.242 174.700 -0.019 0.000 1.127 137 T CA 0.772 62.850 62.100 -0.037 0.000 1.103 137 T CB -0.380 68.463 68.868 -0.042 0.000 0.921 137 T HN 0.618 nan 8.240 nan 0.000 0.510 138 E N 0.905 121.099 120.200 -0.010 0.000 2.465 138 E HA 0.346 4.695 4.350 -0.002 0.000 0.191 138 E C 1.399 178.006 176.600 0.011 0.000 1.053 138 E CA 0.058 56.458 56.400 0.000 0.000 0.869 138 E CB -0.023 29.678 29.700 0.002 0.000 0.977 138 E HN 0.657 nan 8.360 nan 0.000 0.483 139 G N 1.157 109.971 108.800 0.024 0.000 2.175 139 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.244 139 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.244 139 G C 0.323 175.316 174.900 0.154 0.000 0.982 139 G CA 0.012 45.155 45.100 0.072 0.000 0.641 139 G HN 0.445 nan 8.290 nan 0.000 0.527 140 A N -0.318 122.546 122.820 0.075 0.000 2.316 140 A HA 0.845 5.163 4.320 -0.002 0.000 0.284 140 A C -0.042 177.508 177.584 -0.057 0.000 1.115 140 A CA 0.053 52.112 52.037 0.037 0.000 0.812 140 A CB 1.003 19.999 19.000 -0.008 0.000 1.064 140 A HN 1.378 nan 8.150 nan 0.000 0.489 141 I N 0.666 121.166 120.570 -0.117 0.000 2.582 141 I HA 0.527 4.695 4.170 -0.002 0.000 0.292 141 I C -0.968 175.054 176.117 -0.158 0.000 1.066 141 I CA -0.567 60.561 61.300 -0.286 0.000 1.053 141 I CB 1.809 39.450 38.000 -0.599 0.000 1.241 141 I HN 0.705 nan 8.210 nan 0.000 0.421 142 K N 7.183 127.491 120.400 -0.153 0.000 2.422 142 K HA 0.508 4.826 4.320 -0.002 0.000 0.251 142 K C -1.480 175.081 176.600 -0.065 0.000 0.933 142 K CA -0.832 55.407 56.287 -0.080 0.000 0.798 142 K CB 2.545 35.008 32.500 -0.063 0.000 1.238 142 K HN 0.477 nan 8.250 nan 0.000 0.428 143 L N 2.500 123.732 121.223 0.016 0.000 2.418 143 L HA 0.249 4.587 4.340 -0.002 0.000 0.274 143 L C 0.200 177.145 176.870 0.125 0.000 1.135 143 L CA -0.103 54.800 54.840 0.105 0.000 0.870 143 L CB 0.703 42.973 42.059 0.351 0.000 1.154 143 L HN 0.693 nan 8.230 nan 0.000 0.462 144 A N 2.180 125.025 122.820 0.042 0.000 2.306 144 A HA 0.539 4.858 4.320 -0.002 0.000 0.330 144 A C 0.240 177.839 177.584 0.026 0.000 1.146 144 A CA -0.463 51.532 52.037 -0.071 0.000 0.827 144 A CB 0.686 19.568 19.000 -0.197 0.000 1.178 144 A HN 0.839 nan 8.150 nan 0.000 0.490 145 D N -1.184 119.116 120.400 -0.167 0.000 3.041 145 D HA -0.161 4.478 4.640 -0.002 0.000 0.220 145 D C -0.412 175.737 176.300 -0.252 0.000 1.157 145 D CA 1.068 55.004 54.000 -0.107 0.000 0.876 145 D CB -1.655 39.130 40.800 -0.024 0.000 1.107 145 D HN 0.421 nan 8.370 nan 0.000 0.422 146 F N 0.881 120.695 119.950 -0.226 0.000 2.608 146 F HA 0.335 4.861 4.527 -0.002 0.000 0.380 146 F C 1.981 177.674 175.800 -0.178 0.000 1.083 146 F CA 1.873 59.709 58.000 -0.274 0.000 1.266 146 F CB 0.567 39.564 39.000 -0.005 0.000 1.076 146 F HN 0.207 nan 8.300 nan 0.000 0.574 147 G N 3.984 112.792 108.800 0.012 0.000 2.302 147 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.263 147 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.263 147 G C 1.052 175.906 174.900 -0.078 0.000 0.995 147 G CA 0.595 45.732 45.100 0.062 0.000 0.622 147 G HN 0.618 nan 8.290 nan 0.000 0.538 148 L N 0.971 122.150 121.223 -0.073 0.000 2.261 148 L HA 0.229 4.568 4.340 -0.002 0.000 0.216 148 L C 3.132 179.952 176.870 -0.083 0.000 1.114 148 L CA 2.538 57.321 54.840 -0.095 0.000 0.777 148 L CB -0.707 41.468 42.059 0.192 0.000 0.910 148 L HN 0.528 nan 8.230 nan 0.000 0.440 149 A N -0.676 122.171 122.820 0.045 0.000 1.872 149 A HA -0.184 4.135 4.320 -0.002 0.000 0.214 149 A C 2.524 180.142 177.584 0.056 0.000 1.187 149 A CA 1.363 53.504 52.037 0.173 0.000 0.614 149 A CB -0.458 18.617 19.000 0.126 0.000 0.826 149 A HN 0.317 nan 8.150 nan 0.000 0.442 150 R N -0.381 120.099 120.500 -0.033 0.000 2.091 150 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 150 R C 2.286 178.476 176.300 -0.184 0.000 1.136 150 R CA 1.396 57.459 56.100 -0.062 0.000 0.959 150 R CB -0.382 29.885 30.300 -0.055 0.000 0.856 150 R HN 0.458 nan 8.270 nan 0.000 0.437 151 A N -0.011 122.558 122.820 -0.418 0.000 1.972 151 A HA -0.053 4.266 4.320 -0.002 0.000 0.219 151 A C 0.311 177.400 177.584 -0.824 0.000 1.169 151 A CA 1.120 52.694 52.037 -0.772 0.000 0.635 151 A CB -0.104 18.137 19.000 -1.264 0.000 0.810 151 A HN 0.240 nan 8.150 nan 0.000 0.446 163 V N 1.364 121.236 119.914 -0.069 0.000 2.521 163 V HA 0.072 4.191 4.120 -0.002 0.000 0.286 163 V C 0.892 176.923 176.094 -0.105 0.000 1.034 163 V CA -0.362 61.894 62.300 -0.074 0.000 1.045 163 V CB 1.274 33.061 31.823 -0.061 0.000 0.974 163 V HN 0.234 nan 8.190 nan 0.000 0.480 164 V N 4.433 124.288 119.914 -0.099 0.000 2.555 164 V HA 0.133 4.251 4.120 -0.002 0.000 0.286 164 V C 0.818 176.833 176.094 -0.131 0.000 1.044 164 V CA 0.026 62.257 62.300 -0.115 0.000 1.026 164 V CB 1.385 33.149 31.823 -0.098 0.000 0.981 164 V HN 0.998 nan 8.190 nan 0.000 0.480 165 T N 4.599 119.042 114.554 -0.185 0.000 2.919 165 T HA 0.238 4.587 4.350 -0.002 0.000 0.302 165 T C 0.532 175.173 174.700 -0.098 0.000 1.031 165 T CA -0.282 61.641 62.100 -0.294 0.000 1.127 165 T CB 0.314 68.876 68.868 -0.510 0.000 0.952 165 T HN 0.417 nan 8.240 nan 0.000 0.540 166 L N 4.372 125.586 121.223 -0.014 0.000 2.693 166 L HA 0.336 4.675 4.340 -0.002 0.000 0.235 166 L C 1.422 178.408 176.870 0.193 0.000 1.127 166 L CA 0.034 54.929 54.840 0.093 0.000 0.914 166 L CB -0.600 41.511 42.059 0.086 0.000 1.193 166 L HN 0.728 nan 8.230 nan 0.000 0.502 167 W N -0.461 120.735 121.300 -0.175 0.000 2.364 167 W HA -0.178 4.481 4.660 -0.003 0.000 0.281 167 W C 1.472 177.684 176.519 -0.510 0.000 1.219 167 W CA 0.709 57.801 57.345 -0.421 0.000 1.220 167 W CB -1.082 27.929 29.460 -0.748 0.000 1.127 167 W HN 0.240 nan 8.180 nan 0.000 0.556 168 Y N -0.947 119.570 120.300 0.361 0.000 2.555 168 Y HA 0.306 4.854 4.550 -0.002 0.000 0.259 168 Y C 1.029 177.139 175.900 0.349 0.000 1.179 168 Y CA -0.868 57.427 58.100 0.326 0.000 1.230 168 Y CB -0.541 38.031 38.460 0.185 0.000 1.146 168 Y HN -0.333 nan 8.280 nan 0.000 0.526 169 R N 1.713 122.396 120.500 0.305 0.000 2.298 169 R HA 0.555 4.894 4.340 -0.002 0.000 0.310 169 R C 0.245 176.498 176.300 -0.079 0.000 1.068 169 R CA -0.240 55.932 56.100 0.120 0.000 0.957 169 R CB 0.451 30.765 30.300 0.023 0.000 1.003 169 R HN 0.269 nan 8.270 nan 0.000 0.454 170 A N 6.157 128.795 122.820 -0.303 0.000 2.483 170 A HA 0.186 4.505 4.320 -0.002 0.000 0.238 170 A C -1.599 175.582 177.584 -0.671 0.000 1.070 170 A CA -1.164 50.301 52.037 -0.954 0.000 0.770 170 A CB 0.121 18.819 19.000 -0.502 0.000 1.008 170 A HN 0.693 nan 8.150 nan 0.000 0.497 171 P HA -0.145 nan 4.420 nan 0.000 0.221 171 P C 1.024 178.392 177.300 0.114 0.000 1.150 171 P CA 1.296 64.272 63.100 -0.207 0.000 0.800 171 P CB 0.088 31.817 31.700 0.047 0.000 0.787 172 E N 0.622 120.929 120.200 0.178 0.000 2.204 172 E HA -0.121 4.228 4.350 -0.002 0.000 0.194 172 E C 2.053 178.721 176.600 0.113 0.000 0.989 172 E CA 0.867 57.467 56.400 0.335 0.000 0.824 172 E CB -1.120 28.822 29.700 0.403 0.000 0.756 172 E HN 0.293 nan 8.360 nan 0.000 0.477 173 I N 0.470 121.002 120.570 -0.064 0.000 2.202 173 I HA -0.233 3.936 4.170 -0.002 0.000 0.242 173 I C 2.248 178.330 176.117 -0.059 0.000 1.091 173 I CA 0.619 61.831 61.300 -0.147 0.000 1.368 173 I CB -0.213 37.582 38.000 -0.342 0.000 1.058 173 I HN 0.068 nan 8.210 nan 0.000 0.410 174 L N 0.239 121.425 121.223 -0.061 0.000 2.191 174 L HA -0.135 4.203 4.340 -0.002 0.000 0.212 174 L C 2.123 179.007 176.870 0.023 0.000 1.103 174 L CA 1.696 56.510 54.840 -0.042 0.000 0.769 174 L CB -0.799 41.209 42.059 -0.084 0.000 0.908 174 L HN 0.244 nan 8.230 nan 0.000 0.438 175 L N -1.124 120.148 121.223 0.081 0.000 2.591 175 L HA 0.171 4.509 4.340 -0.002 0.000 0.228 175 L C 1.380 178.304 176.870 0.091 0.000 1.133 175 L CA 0.576 55.492 54.840 0.127 0.000 0.880 175 L CB -0.392 41.750 42.059 0.139 0.000 1.033 175 L HN 0.504 nan 8.230 nan 0.000 0.450 176 G N -0.777 108.062 108.800 0.066 0.000 2.157 176 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.239 176 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.239 176 G C 0.365 175.304 174.900 0.066 0.000 0.982 176 G CA -0.022 45.111 45.100 0.054 0.000 0.650 176 G HN 0.327 nan 8.290 nan 0.000 0.527 177 C N 1.414 120.777 119.300 0.104 0.000 2.648 177 C HA 0.440 4.899 4.460 -0.002 0.000 0.406 177 C C 2.028 177.120 174.990 0.170 0.000 1.406 177 C CA 0.837 59.944 59.018 0.148 0.000 1.610 177 C CB -0.374 27.500 27.740 0.224 0.000 2.451 177 C HN 0.537 nan 8.230 nan 0.000 0.608 178 K N 3.367 123.759 120.400 -0.014 0.000 2.262 178 K HA 0.023 4.341 4.320 -0.002 0.000 0.200 178 K C -0.281 176.017 176.600 -0.503 0.000 1.049 178 K CA 1.194 57.325 56.287 -0.259 0.000 0.979 178 K CB 0.179 32.370 32.500 -0.514 0.000 0.773 178 K HN 0.757 nan 8.250 nan 0.000 0.474 179 Y N 1.166 121.455 120.300 -0.018 0.000 2.723 179 Y HA 0.161 4.710 4.550 -0.002 0.000 0.374 179 Y C -0.392 175.448 175.900 -0.101 0.000 1.062 179 Y CA -1.690 56.328 58.100 -0.136 0.000 1.321 179 Y CB -0.633 37.794 38.460 -0.054 0.000 1.405 179 Y HN -0.003 nan 8.280 nan 0.000 0.583 180 Y N -1.359 119.019 120.300 0.129 0.000 2.295 180 Y HA 0.661 5.209 4.550 -0.002 0.000 0.331 180 Y C 0.755 176.707 175.900 0.088 0.000 1.311 180 Y CA -1.246 56.919 58.100 0.108 0.000 1.430 180 Y CB 0.379 38.885 38.460 0.076 0.000 1.339 180 Y HN 0.182 nan 8.280 nan 0.000 0.552 181 S N -1.158 114.701 115.700 0.265 0.000 2.753 181 S HA 0.273 4.741 4.470 -0.002 0.000 0.302 181 S C 0.968 175.628 174.600 0.100 0.000 1.104 181 S CA -0.181 58.092 58.200 0.122 0.000 0.968 181 S CB 0.652 63.898 63.200 0.078 0.000 1.278 181 S HN 0.904 nan 8.310 nan 0.000 0.549 182 T N -2.008 112.502 114.554 -0.073 0.000 3.007 182 T HA 0.064 4.413 4.350 -0.002 0.000 0.270 182 T C 1.843 176.469 174.700 -0.123 0.000 1.107 182 T CA 0.888 62.784 62.100 -0.340 0.000 1.118 182 T CB -0.958 67.391 68.868 -0.865 0.000 0.889 182 T HN 0.891 nan 8.240 nan 0.000 0.506 183 A N 1.839 124.668 122.820 0.016 0.000 2.076 183 A HA 0.058 4.377 4.320 -0.002 0.000 0.220 183 A C 2.616 180.303 177.584 0.171 0.000 1.160 183 A CA 1.552 53.653 52.037 0.107 0.000 0.653 183 A CB -1.037 18.023 19.000 0.099 0.000 0.801 183 A HN 0.796 nan 8.150 nan 0.000 0.455 184 V N -2.539 117.468 119.914 0.156 0.000 2.667 184 V HA -0.145 3.974 4.120 -0.002 0.000 0.252 184 V C 1.578 177.807 176.094 0.226 0.000 1.065 184 V CA 2.176 64.566 62.300 0.150 0.000 1.083 184 V CB -0.656 31.193 31.823 0.043 0.000 0.692 184 V HN 0.366 nan 8.190 nan 0.000 0.468 185 D N 0.566 121.110 120.400 0.239 0.000 2.194 185 D HA 0.013 4.651 4.640 -0.002 0.000 0.204 185 D C 2.206 178.653 176.300 0.245 0.000 0.964 185 D CA 1.069 55.218 54.000 0.248 0.000 0.846 185 D CB -0.000 41.014 40.800 0.357 0.000 0.962 185 D HN 0.390 nan 8.370 nan 0.000 0.490 186 I N 0.676 121.411 120.570 0.275 0.000 2.226 186 I HA -0.221 3.947 4.170 -0.002 0.000 0.245 186 I C 2.370 178.624 176.117 0.227 0.000 1.100 186 I CA 0.790 62.224 61.300 0.224 0.000 1.374 186 I CB -1.097 37.029 38.000 0.209 0.000 1.057 186 I HN 0.274 nan 8.210 nan 0.000 0.413 187 W N 2.187 123.545 121.300 0.097 0.000 2.333 187 W HA -0.248 4.411 4.660 -0.002 0.000 0.316 187 W C 2.602 179.202 176.519 0.136 0.000 1.215 187 W CA 2.077 59.481 57.345 0.099 0.000 1.278 187 W CB -0.482 29.026 29.460 0.080 0.000 1.154 187 W HN 0.105 nan 8.180 nan 0.000 0.486 188 S N 1.415 117.371 115.700 0.427 0.000 2.365 188 S HA -0.264 4.205 4.470 -0.002 0.000 0.225 188 S C 1.727 176.420 174.600 0.156 0.000 1.039 188 S CA 1.753 60.150 58.200 0.329 0.000 1.033 188 S CB -1.089 62.256 63.200 0.241 0.000 0.887 188 S HN 0.262 nan 8.310 nan 0.000 0.447 189 L N 2.227 123.510 121.223 0.101 0.000 2.083 189 L HA 0.012 4.351 4.340 -0.002 0.000 0.209 189 L C 2.259 179.185 176.870 0.092 0.000 1.083 189 L CA 1.922 56.800 54.840 0.063 0.000 0.752 189 L CB -1.450 40.643 42.059 0.056 0.000 0.899 189 L HN 0.320 nan 8.230 nan 0.000 0.433 190 G N -1.446 107.383 108.800 0.048 0.000 2.422 190 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.218 190 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.218 190 G C 1.602 176.469 174.900 -0.055 0.000 1.146 190 G CA 1.014 46.124 45.100 0.017 0.000 0.769 190 G HN 0.532 nan 8.290 nan 0.000 0.547 191 C N 0.284 119.526 119.300 -0.096 0.000 2.440 191 C HA 0.111 4.570 4.460 -0.002 0.000 0.278 191 C C 2.798 177.849 174.990 0.100 0.000 1.295 191 C CA 0.280 59.263 59.018 -0.057 0.000 1.738 191 C CB -0.863 26.955 27.740 0.130 0.000 1.987 191 C HN 0.466 nan 8.230 nan 0.000 0.492 192 I N -0.124 120.549 120.570 0.170 0.000 2.353 192 I HA -0.131 4.037 4.170 -0.002 0.000 0.248 192 I C 2.441 178.665 176.117 0.179 0.000 1.119 192 I CA 1.177 62.565 61.300 0.147 0.000 1.417 192 I CB -0.551 37.461 38.000 0.021 0.000 1.078 192 I HN 0.239 nan 8.210 nan 0.000 0.421 193 F N 2.588 122.537 119.950 -0.001 0.000 2.046 193 F HA -0.255 4.271 4.527 -0.002 0.000 0.297 193 F C 2.530 178.303 175.800 -0.044 0.000 1.123 193 F CA 1.485 59.487 58.000 0.002 0.000 1.199 193 F CB -0.938 38.052 39.000 -0.017 0.000 0.972 193 F HN 0.024 nan 8.300 nan 0.000 0.474 194 A N -0.178 122.493 122.820 -0.247 0.000 1.948 194 A HA -0.270 4.049 4.320 -0.002 0.000 0.220 194 A C 2.305 179.747 177.584 -0.236 0.000 1.177 194 A CA 1.929 53.723 52.037 -0.405 0.000 0.636 194 A CB -1.092 17.634 19.000 -0.458 0.000 0.815 194 A HN 0.622 nan 8.150 nan 0.000 0.449 195 E N -0.768 119.369 120.200 -0.105 0.000 2.072 195 E HA -0.162 4.186 4.350 -0.002 0.000 0.191 195 E C 2.094 178.693 176.600 -0.002 0.000 0.985 195 E CA 1.160 57.536 56.400 -0.039 0.000 0.801 195 E CB -0.187 29.557 29.700 0.073 0.000 0.750 195 E HN 0.671 nan 8.360 nan 0.000 0.452 196 M N 0.032 119.667 119.600 0.058 0.000 2.080 196 M HA -0.201 4.277 4.480 -0.002 0.000 0.260 196 M C 2.357 178.677 176.300 0.033 0.000 1.068 196 M CA 1.255 56.609 55.300 0.089 0.000 1.109 196 M CB -0.221 32.499 32.600 0.200 0.000 1.342 196 M HN 0.098 nan 8.290 nan 0.000 0.405 197 V N 0.221 120.124 119.914 -0.018 0.000 2.270 197 V HA -0.242 3.877 4.120 -0.002 0.000 0.245 197 V C 2.616 178.655 176.094 -0.092 0.000 1.043 197 V CA 2.415 64.673 62.300 -0.071 0.000 1.014 197 V CB -1.010 30.689 31.823 -0.205 0.000 0.645 197 V HN 0.661 nan 8.190 nan 0.000 0.447 198 T N -2.985 111.492 114.554 -0.128 0.000 3.054 198 T HA -0.016 4.332 4.350 -0.002 0.000 0.259 198 T C 1.126 175.770 174.700 -0.093 0.000 1.092 198 T CA 0.483 62.507 62.100 -0.127 0.000 1.121 198 T CB -0.115 68.647 68.868 -0.177 0.000 0.912 198 T HN 0.520 nan 8.240 nan 0.000 0.489 199 R N -0.254 120.203 120.500 -0.071 0.000 3.872 199 R HA -0.104 4.235 4.340 -0.002 0.000 0.341 199 R C -0.012 176.255 176.300 -0.054 0.000 1.172 199 R CA 0.651 56.721 56.100 -0.050 0.000 0.901 199 R CB -2.041 28.230 30.300 -0.049 0.000 1.422 199 R HN 0.516 nan 8.270 nan 0.000 0.523 200 R N 0.175 120.625 120.500 -0.082 0.000 2.604 200 R HA 0.585 4.924 4.340 -0.002 0.000 0.281 200 R C -0.815 175.399 176.300 -0.142 0.000 1.020 200 R CA 0.017 56.053 56.100 -0.107 0.000 0.899 200 R CB 1.616 31.832 30.300 -0.140 0.000 1.205 200 R HN 0.187 nan 8.270 nan 0.000 0.450 201 A N 4.134 126.862 122.820 -0.153 0.000 2.565 201 A HA 0.012 4.331 4.320 -0.002 0.000 0.237 201 A C 1.177 178.531 177.584 -0.384 0.000 1.053 201 A CA -0.018 51.881 52.037 -0.230 0.000 0.755 201 A CB 0.189 18.941 19.000 -0.414 0.000 0.980 201 A HN 0.935 nan 8.150 nan 0.000 0.506 202 L N 1.177 122.134 121.223 -0.443 0.000 1.961 202 L HA -0.023 4.316 4.340 -0.002 0.000 0.210 202 L C 0.020 176.393 176.870 -0.829 0.000 1.072 202 L CA 1.485 55.871 54.840 -0.757 0.000 0.749 202 L CB -0.125 41.334 42.059 -1.001 0.000 0.889 202 L HN 0.736 nan 8.230 nan 0.000 0.432 203 F N 0.194 119.929 119.950 -0.359 0.000 2.564 203 F HA 0.325 4.851 4.527 -0.002 0.000 0.361 203 F C -2.113 173.314 175.800 -0.623 0.000 1.161 203 F CA -2.810 54.970 58.000 -0.367 0.000 1.198 203 F CB 0.365 39.252 39.000 -0.189 0.000 1.424 203 F HN -0.034 nan 8.300 nan 0.000 0.517 204 P HA 0.160 nan 4.420 nan 0.000 0.225 204 P C 0.594 177.433 177.300 -0.768 0.000 1.813 204 P CA 0.180 62.256 63.100 -1.706 0.000 1.013 204 P CB 0.383 31.168 31.700 -1.525 0.000 1.961 205 G N 2.001 110.605 108.800 -0.326 0.000 2.483 205 G HA2 0.204 4.162 3.960 -0.002 0.000 0.248 205 G HA3 0.204 4.162 3.960 -0.002 0.000 0.248 205 G C 0.386 175.395 174.900 0.182 0.000 1.248 205 G CA -0.370 44.713 45.100 -0.029 0.000 0.838 205 G HN 0.320 nan 8.290 nan 0.000 0.566 206 D N -1.609 118.843 120.400 0.088 0.000 2.513 206 D HA 0.160 4.799 4.640 -0.002 0.000 0.222 206 D C 0.613 176.935 176.300 0.036 0.000 1.210 206 D CA 0.214 54.281 54.000 0.112 0.000 0.825 206 D CB 0.164 41.022 40.800 0.096 0.000 1.037 206 D HN 0.487 nan 8.370 nan 0.000 0.506 207 S N -1.640 114.058 115.700 -0.003 0.000 2.643 207 S HA 0.322 4.790 4.470 -0.002 0.000 0.270 207 S C 0.436 174.987 174.600 -0.081 0.000 1.166 207 S CA -0.796 57.379 58.200 -0.042 0.000 0.815 207 S CB 1.528 64.689 63.200 -0.064 0.000 1.139 207 S HN -0.138 nan 8.310 nan 0.000 0.472 208 E N -0.321 119.819 120.200 -0.100 0.000 2.106 208 E HA -0.059 4.289 4.350 -0.002 0.000 0.192 208 E C 1.492 177.949 176.600 -0.239 0.000 0.984 208 E CA 1.082 57.402 56.400 -0.133 0.000 0.806 208 E CB -0.204 29.434 29.700 -0.102 0.000 0.750 208 E HN 0.536 nan 8.360 nan 0.000 0.458 209 I N 1.474 121.869 120.570 -0.292 0.000 2.286 209 I HA -0.200 3.968 4.170 -0.002 0.000 0.245 209 I C 1.879 177.648 176.117 -0.581 0.000 1.104 209 I CA 1.400 62.371 61.300 -0.549 0.000 1.397 209 I CB -0.061 37.612 38.000 -0.544 0.000 1.072 209 I HN -0.038 nan 8.210 nan 0.000 0.417 210 D N -0.690 119.519 120.400 -0.318 0.000 2.144 210 D HA -0.272 4.367 4.640 -0.002 0.000 0.199 210 D C 2.138 178.314 176.300 -0.206 0.000 0.984 210 D CA 1.185 55.062 54.000 -0.206 0.000 0.834 210 D CB -0.013 40.722 40.800 -0.108 0.000 0.955 210 D HN 0.324 nan 8.370 nan 0.000 0.465 211 Q N -0.286 119.394 119.800 -0.200 0.000 2.020 211 Q HA -0.093 4.245 4.340 -0.002 0.000 0.202 211 Q C 2.010 177.826 176.000 -0.307 0.000 0.982 211 Q CA 1.139 56.835 55.803 -0.178 0.000 0.838 211 Q CB -0.686 27.992 28.738 -0.099 0.000 0.899 211 Q HN 0.361 nan 8.270 nan 0.000 0.423 212 L N -0.443 120.531 121.223 -0.415 0.000 2.042 212 L HA -0.130 4.208 4.340 -0.002 0.000 0.210 212 L C 1.937 178.303 176.870 -0.840 0.000 1.076 212 L CA 1.750 56.193 54.840 -0.662 0.000 0.749 212 L CB -0.703 40.911 42.059 -0.743 0.000 0.893 212 L HN 0.290 nan 8.230 nan 0.000 0.432 213 F N -0.372 119.110 119.950 -0.780 0.000 2.325 213 F HA -0.018 4.508 4.527 -0.003 0.000 0.299 213 F C 2.575 177.991 175.800 -0.641 0.000 1.090 213 F CA 0.668 58.250 58.000 -0.697 0.000 1.392 213 F CB -0.887 37.902 39.000 -0.352 0.000 1.053 213 F HN 0.118 nan 8.300 nan 0.000 0.521 214 R N 0.158 120.489 120.500 -0.282 0.000 2.075 214 R HA -0.116 4.223 4.340 -0.002 0.000 0.232 214 R C 2.263 178.377 176.300 -0.310 0.000 1.126 214 R CA 1.341 57.292 56.100 -0.248 0.000 0.963 214 R CB -0.461 29.769 30.300 -0.117 0.000 0.858 214 R HN 0.235 nan 8.270 nan 0.000 0.435 215 I N 0.210 120.449 120.570 -0.551 0.000 2.127 215 I HA -0.303 3.865 4.170 -0.002 0.000 0.241 215 I C 1.875 177.989 176.117 -0.005 0.000 1.075 215 I CA 1.239 62.113 61.300 -0.709 0.000 1.334 215 I CB -0.352 37.367 38.000 -0.469 0.000 1.040 215 I HN 0.053 nan 8.210 nan 0.000 0.405 216 F N 1.390 121.278 119.950 -0.102 0.000 2.120 216 F HA -0.208 4.318 4.527 -0.002 0.000 0.300 216 F C 2.707 178.427 175.800 -0.133 0.000 1.095 216 F CA 1.369 59.378 58.000 0.014 0.000 1.249 216 F CB -1.313 37.723 39.000 0.060 0.000 0.995 216 F HN 0.063 nan 8.300 nan 0.000 0.480 217 R N -0.865 119.441 120.500 -0.323 0.000 2.115 217 R HA -0.095 4.243 4.340 -0.002 0.000 0.230 217 R C 2.067 178.302 176.300 -0.109 0.000 1.111 217 R CA 1.777 57.572 56.100 -0.508 0.000 0.976 217 R CB -0.656 29.213 30.300 -0.718 0.000 0.870 217 R HN 0.221 nan 8.270 nan 0.000 0.445 218 T N 0.402 114.965 114.554 0.015 0.000 2.901 218 T HA 0.044 4.393 4.350 -0.002 0.000 0.252 218 T C 1.228 176.020 174.700 0.154 0.000 1.035 218 T CA 0.634 62.791 62.100 0.096 0.000 1.142 218 T CB 0.152 69.168 68.868 0.246 0.000 0.869 218 T HN -0.027 nan 8.240 nan 0.000 0.442 219 L N 0.425 121.788 121.223 0.234 0.000 2.616 219 L HA 0.452 4.791 4.340 -0.002 0.000 0.229 219 L C 1.143 178.256 176.870 0.405 0.000 1.110 219 L CA 0.365 55.386 54.840 0.303 0.000 0.884 219 L CB -0.698 41.493 42.059 0.220 0.000 1.115 219 L HN 0.427 nan 8.230 nan 0.000 0.481 220 G N -0.475 108.536 108.800 0.352 0.000 2.777 220 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.686 220 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.686 220 G C -0.051 174.987 174.900 0.230 0.000 1.177 220 G CA -0.489 44.793 45.100 0.304 0.000 0.775 220 G HN -0.032 nan 8.290 nan 0.000 0.613 221 T N 5.111 119.715 114.554 0.083 0.000 2.822 221 T HA 0.377 4.725 4.350 -0.002 0.000 0.288 221 T C -1.124 173.345 174.700 -0.385 0.000 0.991 221 T CA 0.645 62.530 62.100 -0.359 0.000 1.176 221 T CB 0.710 69.453 68.868 -0.209 0.000 0.951 221 T HN 0.652 nan 8.240 nan 0.000 0.526 222 P HA 0.293 nan 4.420 nan 0.000 0.272 222 P C -0.831 176.330 177.300 -0.231 0.000 1.223 222 P CA -0.390 62.385 63.100 -0.543 0.000 0.784 222 P CB 0.833 32.095 31.700 -0.731 0.000 0.923 223 D N -0.250 120.079 120.400 -0.119 0.000 2.781 223 D HA 0.186 4.825 4.640 -0.002 0.000 0.295 223 D C 0.763 177.019 176.300 -0.073 0.000 1.143 223 D CA -0.561 53.381 54.000 -0.096 0.000 1.076 223 D CB 0.127 40.897 40.800 -0.050 0.000 1.444 223 D HN 0.111 nan 8.370 nan 0.000 0.567 224 E N -0.440 119.707 120.200 -0.088 0.000 2.274 224 E HA -0.024 4.325 4.350 -0.002 0.000 0.194 224 E C 2.039 178.639 176.600 -0.000 0.000 0.996 224 E CA 0.477 56.839 56.400 -0.064 0.000 0.840 224 E CB -0.120 29.529 29.700 -0.085 0.000 0.772 224 E HN 0.347 nan 8.360 nan 0.000 0.491 225 V N 1.440 121.358 119.914 0.007 0.000 2.237 225 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 225 V C 2.661 178.788 176.094 0.055 0.000 1.046 225 V CA 2.044 64.359 62.300 0.025 0.000 1.007 225 V CB -0.891 30.944 31.823 0.021 0.000 0.638 225 V HN 0.237 nan 8.190 nan 0.000 0.445 226 V N -4.729 115.235 119.914 0.082 0.000 2.951 226 V HA 0.020 4.138 4.120 -0.002 0.000 0.255 226 V C 0.903 177.121 176.094 0.208 0.000 1.088 226 V CA 0.707 63.081 62.300 0.123 0.000 1.109 226 V CB -0.148 31.772 31.823 0.162 0.000 0.724 226 V HN 0.619 nan 8.190 nan 0.000 0.471 227 W N 3.320 124.605 121.300 -0.024 0.000 2.162 227 W HA 0.547 5.206 4.660 -0.002 0.000 0.292 227 W C -3.138 173.352 176.519 -0.048 0.000 0.998 227 W CA -3.278 54.058 57.345 -0.015 0.000 1.570 227 W CB 0.765 30.209 29.460 -0.027 0.000 1.644 227 W HN 0.103 nan 8.180 nan 0.000 0.360 228 P HA 0.159 nan 4.420 nan 0.000 0.261 228 P C 0.975 178.286 177.300 0.018 0.000 1.183 228 P CA 2.152 65.303 63.100 0.085 0.000 0.761 228 P CB 0.738 32.490 31.700 0.087 0.000 0.785 229 G N 2.009 110.735 108.800 -0.124 0.000 2.213 229 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.236 229 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.236 229 G C 0.912 175.561 174.900 -0.417 0.000 0.991 229 G CA 0.130 45.115 45.100 -0.191 0.000 0.629 229 G HN 0.485 nan 8.290 nan 0.000 0.517 230 V N 1.952 121.456 119.914 -0.683 0.000 2.250 230 V HA -0.209 3.910 4.120 -0.002 0.000 0.250 230 V C 3.161 178.731 176.094 -0.873 0.000 1.060 230 V CA 4.274 65.964 62.300 -1.017 0.000 1.030 230 V CB -0.728 30.430 31.823 -1.108 0.000 0.643 230 V HN 1.263 nan 8.190 nan 0.000 0.445 231 T N -2.906 111.086 114.554 -0.935 0.000 3.025 231 T HA -0.083 4.265 4.350 -0.002 0.000 0.270 231 T C 1.477 175.866 174.700 -0.518 0.000 1.126 231 T CA 1.544 62.918 62.100 -1.211 0.000 1.105 231 T CB -0.383 68.028 68.868 -0.763 0.000 0.884 231 T HN 0.505 nan 8.240 nan 0.000 0.522 232 S N 0.642 116.128 115.700 -0.357 0.000 2.540 232 S HA 0.408 4.877 4.470 -0.002 0.000 0.218 232 S C 0.630 175.158 174.600 -0.120 0.000 0.977 232 S CA -0.391 57.703 58.200 -0.176 0.000 0.918 232 S CB -0.225 62.894 63.200 -0.136 0.000 0.806 232 S HN 0.524 nan 8.310 nan 0.000 0.496 233 M N 1.825 121.332 119.600 -0.155 0.000 2.240 233 M HA 0.169 4.647 4.480 -0.002 0.000 0.333 233 M C -1.622 174.690 176.300 0.021 0.000 1.110 233 M CA -1.802 53.456 55.300 -0.070 0.000 1.173 233 M CB -0.111 32.415 32.600 -0.122 0.000 1.458 233 M HN -0.146 nan 8.290 nan 0.000 0.458 234 P HA -0.172 nan 4.420 nan 0.000 0.214 234 P C 0.190 177.521 177.300 0.052 0.000 1.163 234 P CA 1.510 64.631 63.100 0.035 0.000 0.889 234 P CB 0.143 31.862 31.700 0.033 0.000 0.790 235 D N -3.215 117.236 120.400 0.085 0.000 2.368 235 D HA 0.032 4.671 4.640 -0.002 0.000 0.218 235 D C 0.196 176.595 176.300 0.165 0.000 1.112 235 D CA -0.255 53.806 54.000 0.102 0.000 0.834 235 D CB -0.539 40.324 40.800 0.105 0.000 0.953 235 D HN 0.223 nan 8.370 nan 0.000 0.505 236 Y N 2.317 122.633 120.300 0.027 0.000 2.411 236 Y HA 0.139 4.687 4.550 -0.002 0.000 0.333 236 Y C -0.026 175.643 175.900 -0.386 0.000 1.186 236 Y CA 0.004 58.077 58.100 -0.045 0.000 1.381 236 Y CB 0.529 38.945 38.460 -0.073 0.000 1.273 236 Y HN -0.353 nan 8.280 nan 0.000 0.546 237 K N 7.489 126.774 120.400 -1.859 0.000 2.471 237 K HA 0.259 4.577 4.320 -0.002 0.000 0.252 237 K C -2.370 173.410 176.600 -1.368 0.000 0.938 237 K CA -1.994 53.529 56.287 -1.273 0.000 0.796 237 K CB 1.613 33.511 32.500 -1.003 0.000 1.161 237 K HN 0.373 nan 8.250 nan 0.000 0.425 238 P HA -0.204 nan 4.420 nan 0.000 0.219 238 P C 0.970 178.115 177.300 -0.258 0.000 1.144 238 P CA 1.329 64.283 63.100 -0.243 0.000 0.806 238 P CB 0.227 31.875 31.700 -0.086 0.000 0.771 239 S N -2.833 112.679 115.700 -0.315 0.000 2.603 239 S HA 0.011 4.480 4.470 -0.002 0.000 0.220 239 S C 0.584 175.157 174.600 -0.044 0.000 0.967 239 S CA -0.280 57.824 58.200 -0.161 0.000 0.920 239 S CB -1.065 62.070 63.200 -0.109 0.000 0.773 239 S HN -0.154 nan 8.310 nan 0.000 0.529 240 F N 3.723 123.601 119.950 -0.120 0.000 2.607 240 F HA 0.348 4.874 4.527 -0.002 0.000 0.374 240 F C -1.932 173.720 175.800 -0.247 0.000 1.104 240 F CA -2.711 55.259 58.000 -0.050 0.000 1.296 240 F CB -0.750 38.273 39.000 0.037 0.000 1.085 240 F HN 0.062 nan 8.300 nan 0.000 0.584 241 P HA 0.006 nan 4.420 nan 0.000 0.268 241 P C -0.817 176.095 177.300 -0.646 0.000 1.208 241 P CA -0.030 62.631 63.100 -0.732 0.000 0.777 241 P CB 0.363 31.129 31.700 -1.557 0.000 0.875 242 K N 2.623 122.708 120.400 -0.524 0.000 2.300 242 K HA 0.232 4.551 4.320 -0.002 0.000 0.264 242 K C -0.443 176.016 176.600 -0.236 0.000 1.083 242 K CA -0.239 55.886 56.287 -0.269 0.000 0.958 242 K CB 0.780 33.190 32.500 -0.151 0.000 1.318 242 K HN 0.499 nan 8.250 nan 0.000 0.448 243 W N 0.994 122.266 121.300 -0.047 0.000 2.375 243 W HA 0.390 5.048 4.660 -0.002 0.000 0.336 243 W C 0.365 176.894 176.519 0.016 0.000 1.160 243 W CA -0.887 56.452 57.345 -0.009 0.000 1.266 243 W CB 1.371 30.840 29.460 0.014 0.000 1.195 243 W HN 0.445 nan 8.180 nan 0.000 0.599 244 A N 2.733 125.720 122.820 0.278 0.000 2.316 244 A HA 0.428 4.747 4.320 -0.002 0.000 0.284 244 A C 0.183 177.881 177.584 0.190 0.000 1.115 244 A CA -0.640 51.505 52.037 0.180 0.000 0.812 244 A CB 0.463 19.540 19.000 0.130 0.000 1.064 244 A HN 0.682 nan 8.150 nan 0.000 0.489 245 R N 1.677 122.282 120.500 0.174 0.000 2.537 245 R HA 0.128 4.467 4.340 -0.002 0.000 0.280 245 R C -0.066 176.322 176.300 0.146 0.000 1.058 245 R CA 0.165 56.376 56.100 0.185 0.000 1.057 245 R CB 0.299 30.720 30.300 0.203 0.000 0.973 245 R HN 0.872 nan 8.270 nan 0.000 0.438 246 Q N 1.483 121.363 119.800 0.133 0.000 2.318 246 Q HA 0.081 4.420 4.340 -0.002 0.000 0.222 246 Q C -0.607 175.474 176.000 0.135 0.000 1.003 246 Q CA -0.331 55.530 55.803 0.096 0.000 0.936 246 Q CB 0.794 29.557 28.738 0.042 0.000 1.204 246 Q HN 0.573 nan 8.270 nan 0.000 0.524 247 D N -0.390 120.074 120.400 0.107 0.000 2.175 247 D HA 0.096 4.734 4.640 -0.002 0.000 0.248 247 D C 0.017 176.418 176.300 0.170 0.000 1.047 247 D CA -0.236 53.854 54.000 0.150 0.000 0.883 247 D CB 0.848 41.700 40.800 0.087 0.000 1.180 247 D HN 0.367 nan 8.370 nan 0.000 0.438 248 F N 1.203 121.128 119.950 -0.041 0.000 2.293 248 F HA -0.162 4.364 4.527 -0.002 0.000 0.300 248 F C 2.719 178.464 175.800 -0.092 0.000 1.086 248 F CA 0.786 58.738 58.000 -0.080 0.000 1.375 248 F CB -0.447 38.496 39.000 -0.095 0.000 1.045 248 F HN 0.371 nan 8.300 nan 0.000 0.516 249 S N -0.437 115.324 115.700 0.101 0.000 2.419 249 S HA -0.261 4.208 4.470 -0.002 0.000 0.235 249 S C 2.048 176.629 174.600 -0.031 0.000 1.019 249 S CA 1.321 59.534 58.200 0.020 0.000 0.982 249 S CB -0.602 62.611 63.200 0.023 0.000 0.789 249 S HN 0.480 nan 8.310 nan 0.000 0.490 250 K N 0.719 121.099 120.400 -0.034 0.000 2.305 250 K HA 0.108 4.427 4.320 -0.002 0.000 0.199 250 K C 1.666 178.189 176.600 -0.130 0.000 1.047 250 K CA 0.770 57.017 56.287 -0.066 0.000 0.976 250 K CB -0.008 32.467 32.500 -0.042 0.000 0.765 250 K HN 0.354 nan 8.250 nan 0.000 0.474 251 V N 0.783 120.579 119.914 -0.197 0.000 2.446 251 V HA -0.093 4.026 4.120 -0.002 0.000 0.244 251 V C 1.383 177.277 176.094 -0.333 0.000 1.039 251 V CA 1.256 63.363 62.300 -0.322 0.000 1.045 251 V CB 0.830 32.320 31.823 -0.555 0.000 0.681 251 V HN 0.316 nan 8.190 nan 0.000 0.459 252 V N -1.712 118.020 119.914 -0.302 0.000 2.727 252 V HA 0.462 4.581 4.120 -0.002 0.000 0.336 252 V C -2.590 173.388 176.094 -0.193 0.000 1.228 252 V CA -1.812 60.316 62.300 -0.287 0.000 1.270 252 V CB 0.142 31.732 31.823 -0.388 0.000 1.486 252 V HN 0.292 nan 8.190 nan 0.000 0.638 253 P HA 0.386 nan 4.420 nan 0.000 0.275 253 P C -2.558 174.683 177.300 -0.097 0.000 1.228 253 P CA -1.009 62.032 63.100 -0.099 0.000 0.786 253 P CB 1.085 32.739 31.700 -0.077 0.000 0.927 254 P HA 0.256 nan 4.420 nan 0.000 0.253 254 P C -0.339 176.938 177.300 -0.040 0.000 1.872 254 P CA -0.708 62.363 63.100 -0.049 0.000 1.148 254 P CB 0.125 31.807 31.700 -0.029 0.000 1.753 255 L N 2.277 123.455 121.223 -0.075 0.000 2.490 255 L HA 0.125 4.464 4.340 -0.002 0.000 0.274 255 L C 0.489 177.339 176.870 -0.032 0.000 1.201 255 L CA 0.389 55.188 54.840 -0.068 0.000 0.869 255 L CB -0.039 41.904 42.059 -0.193 0.000 1.123 255 L HN 0.129 nan 8.230 nan 0.000 0.484 256 D N 1.862 122.277 120.400 0.025 0.000 2.393 256 D HA 0.032 4.671 4.640 -0.002 0.000 0.246 256 D C 0.768 177.076 176.300 0.013 0.000 1.275 256 D CA -0.164 53.860 54.000 0.040 0.000 0.979 256 D CB 0.412 41.270 40.800 0.096 0.000 1.101 256 D HN 0.611 nan 8.370 nan 0.000 0.505 257 E N -0.543 119.674 120.200 0.028 0.000 2.077 257 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 257 E C 1.187 177.801 176.600 0.024 0.000 0.989 257 E CA 1.414 57.824 56.400 0.016 0.000 0.800 257 E CB -0.272 29.442 29.700 0.024 0.000 0.746 257 E HN 0.455 nan 8.360 nan 0.000 0.452 258 D N -0.600 119.851 120.400 0.084 0.000 2.087 258 D HA -0.153 4.486 4.640 -0.002 0.000 0.192 258 D C 1.896 178.125 176.300 -0.118 0.000 0.993 258 D CA 1.638 55.738 54.000 0.167 0.000 0.828 258 D CB -0.866 40.137 40.800 0.338 0.000 0.968 258 D HN 0.382 nan 8.370 nan 0.000 0.448 259 G N 0.777 109.324 108.800 -0.421 0.000 2.476 259 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.218 259 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.218 259 G C 1.763 176.421 174.900 -0.405 0.000 1.164 259 G CA 0.802 45.361 45.100 -0.901 0.000 0.768 259 G HN 0.240 nan 8.290 nan 0.000 0.560 260 R N 0.019 120.389 120.500 -0.216 0.000 2.081 260 R HA -0.029 4.310 4.340 -0.002 0.000 0.235 260 R C 2.975 179.189 176.300 -0.143 0.000 1.131 260 R CA 1.296 57.339 56.100 -0.094 0.000 0.960 260 R CB -0.505 29.789 30.300 -0.010 0.000 0.856 260 R HN 0.421 nan 8.270 nan 0.000 0.436 261 S N 1.072 116.694 115.700 -0.129 0.000 2.359 261 S HA -0.177 4.292 4.470 -0.002 0.000 0.223 261 S C 1.927 176.428 174.600 -0.166 0.000 1.039 261 S CA 1.458 59.603 58.200 -0.092 0.000 1.042 261 S CB -0.256 63.004 63.200 0.100 0.000 0.915 261 S HN 0.256 nan 8.310 nan 0.000 0.439 262 L N 1.335 122.331 121.223 -0.378 0.000 2.017 262 L HA 0.037 4.375 4.340 -0.002 0.000 0.208 262 L C 2.237 178.976 176.870 -0.217 0.000 1.073 262 L CA 1.932 56.444 54.840 -0.547 0.000 0.745 262 L CB -0.974 40.532 42.059 -0.921 0.000 0.894 262 L HN 0.485 nan 8.230 nan 0.000 0.432 263 L N -1.017 120.149 121.223 -0.094 0.000 2.042 263 L HA -0.193 4.145 4.340 -0.002 0.000 0.210 263 L C 2.666 179.535 176.870 -0.001 0.000 1.076 263 L CA 2.153 57.016 54.840 0.037 0.000 0.749 263 L CB -0.983 41.068 42.059 -0.013 0.000 0.893 263 L HN 0.461 nan 8.230 nan 0.000 0.432 264 S N -1.302 114.298 115.700 -0.166 0.000 2.382 264 S HA -0.219 4.250 4.470 -0.002 0.000 0.228 264 S C 1.921 176.214 174.600 -0.512 0.000 1.027 264 S CA 1.481 59.398 58.200 -0.473 0.000 0.991 264 S CB -0.201 62.477 63.200 -0.871 0.000 0.823 264 S HN 0.698 nan 8.310 nan 0.000 0.469 265 Q N -0.191 119.321 119.800 -0.479 0.000 2.172 265 Q HA 0.085 4.424 4.340 -0.002 0.000 0.200 265 Q C 2.102 177.890 176.000 -0.353 0.000 0.964 265 Q CA 1.131 56.556 55.803 -0.629 0.000 0.855 265 Q CB -0.162 28.428 28.738 -0.246 0.000 0.918 265 Q HN 0.608 nan 8.270 nan 0.000 0.444 266 M N -0.298 119.198 119.600 -0.174 0.000 2.492 266 M HA -0.059 4.420 4.480 -0.002 0.000 0.262 266 M C 0.554 176.817 176.300 -0.062 0.000 1.090 266 M CA 0.675 55.943 55.300 -0.052 0.000 1.110 266 M CB 0.340 32.937 32.600 -0.004 0.000 1.407 266 M HN 0.081 nan 8.290 nan 0.000 0.470 267 L N -0.872 120.263 121.223 -0.147 0.000 2.818 267 L HA 0.227 4.566 4.340 -0.002 0.000 0.243 267 L C 0.027 176.950 176.870 0.087 0.000 1.185 267 L CA -0.004 54.719 54.840 -0.194 0.000 0.988 267 L CB -1.324 40.556 42.059 -0.299 0.000 1.292 267 L HN 0.176 nan 8.230 nan 0.000 0.519 268 H N -1.621 117.495 119.070 0.076 0.000 2.964 268 H HA -0.078 4.476 4.556 -0.002 0.000 0.328 268 H C 0.655 176.000 175.328 0.029 0.000 1.030 268 H CA -0.046 56.028 56.048 0.043 0.000 1.445 268 H CB 0.900 30.675 29.762 0.022 0.000 1.449 268 H HN 0.064 nan 8.280 nan 0.000 0.581 269 Y N 1.042 121.406 120.300 0.107 0.000 2.081 269 Y HA -0.240 4.309 4.550 -0.002 0.000 0.280 269 Y C 1.525 176.789 175.900 -1.059 0.000 1.163 269 Y CA 1.536 59.432 58.100 -0.340 0.000 1.135 269 Y CB -0.132 38.255 38.460 -0.123 0.000 0.970 269 Y HN 0.647 nan 8.280 nan 0.000 0.498 270 D N 0.410 120.429 120.400 -0.635 0.000 2.358 270 D HA 0.031 4.669 4.640 -0.002 0.000 0.258 270 D C -1.959 174.131 176.300 -0.349 0.000 1.223 270 D CA -1.953 51.568 54.000 -0.798 0.000 0.886 270 D CB 1.217 41.848 40.800 -0.282 0.000 1.120 270 D HN 0.025 nan 8.370 nan 0.000 0.482 271 P HA -0.115 nan 4.420 nan 0.000 0.218 271 P C 0.485 177.797 177.300 0.019 0.000 1.148 271 P CA 1.174 64.240 63.100 -0.056 0.000 0.822 271 P CB 0.214 31.938 31.700 0.039 0.000 0.784 272 N N -0.878 117.836 118.700 0.023 0.000 2.396 272 N HA -0.065 4.674 4.740 -0.002 0.000 0.180 272 N C 1.441 176.981 175.510 0.050 0.000 1.028 272 N CA 0.771 53.850 53.050 0.049 0.000 0.893 272 N CB -0.289 38.235 38.487 0.062 0.000 0.967 272 N HN 0.196 nan 8.380 nan 0.000 0.440 273 K N 0.283 120.703 120.400 0.033 0.000 2.314 273 K HA 0.074 4.393 4.320 -0.002 0.000 0.198 273 K C 0.566 177.287 176.600 0.202 0.000 1.045 273 K CA -0.046 56.280 56.287 0.065 0.000 0.988 273 K CB 0.300 32.759 32.500 -0.069 0.000 0.783 273 K HN 0.089 nan 8.250 nan 0.000 0.484 274 R N 2.050 122.652 120.500 0.170 0.000 2.537 274 R HA 0.096 4.435 4.340 -0.002 0.000 0.280 274 R C -0.068 176.319 176.300 0.145 0.000 1.058 274 R CA -0.078 56.135 56.100 0.189 0.000 1.057 274 R CB 0.285 30.681 30.300 0.160 0.000 0.973 274 R HN 0.076 nan 8.270 nan 0.000 0.438 275 I N 3.414 124.054 120.570 0.116 0.000 2.815 275 I HA -0.099 4.070 4.170 -0.002 0.000 0.291 275 I C 0.290 176.479 176.117 0.120 0.000 1.209 275 I CA 0.523 61.889 61.300 0.111 0.000 1.431 275 I CB 0.729 38.783 38.000 0.089 0.000 1.351 275 I HN 0.830 nan 8.210 nan 0.000 0.585 276 S N 5.766 121.538 115.700 0.120 0.000 2.632 276 S HA 0.388 4.856 4.470 -0.002 0.000 0.267 276 S C 1.059 175.741 174.600 0.137 0.000 1.276 276 S CA -0.253 58.027 58.200 0.133 0.000 0.998 276 S CB 1.589 64.858 63.200 0.115 0.000 0.953 276 S HN 0.807 nan 8.310 nan 0.000 0.547 277 A N 1.348 124.265 122.820 0.161 0.000 1.883 277 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 277 A C 2.172 179.787 177.584 0.052 0.000 1.186 277 A CA 1.907 54.001 52.037 0.095 0.000 0.624 277 A CB -0.987 18.050 19.000 0.060 0.000 0.822 277 A HN 0.929 nan 8.150 nan 0.000 0.444 278 K N -0.557 119.882 120.400 0.064 0.000 2.026 278 K HA -0.098 4.221 4.320 -0.002 0.000 0.208 278 K C 2.181 178.827 176.600 0.076 0.000 1.048 278 K CA 1.230 57.546 56.287 0.048 0.000 0.929 278 K CB -0.319 32.213 32.500 0.053 0.000 0.713 278 K HN 0.391 nan 8.250 nan 0.000 0.439 279 A N 0.862 123.742 122.820 0.100 0.000 1.933 279 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 279 A C 2.257 179.949 177.584 0.180 0.000 1.175 279 A CA 1.741 53.853 52.037 0.125 0.000 0.628 279 A CB -0.650 18.421 19.000 0.118 0.000 0.814 279 A HN 0.466 nan 8.150 nan 0.000 0.444 280 A N -0.165 122.764 122.820 0.181 0.000 1.933 280 A HA -0.027 4.292 4.320 -0.002 0.000 0.218 280 A C 2.078 179.894 177.584 0.387 0.000 1.175 280 A CA 1.375 53.571 52.037 0.266 0.000 0.628 280 A CB -0.584 18.537 19.000 0.201 0.000 0.814 280 A HN 0.479 nan 8.150 nan 0.000 0.444 281 L N -0.995 120.343 121.223 0.192 0.000 2.187 281 L HA -0.185 4.154 4.340 -0.002 0.000 0.213 281 L C 2.682 179.761 176.870 0.348 0.000 1.100 281 L CA 0.971 55.886 54.840 0.125 0.000 0.765 281 L CB -0.327 41.681 42.059 -0.086 0.000 0.904 281 L HN 0.440 nan 8.230 nan 0.000 0.437 282 A N -2.333 120.664 122.820 0.295 0.000 2.251 282 A HA -0.038 4.280 4.320 -0.002 0.000 0.209 282 A C 0.944 178.702 177.584 0.291 0.000 1.187 282 A CA -0.136 52.053 52.037 0.254 0.000 0.823 282 A CB -0.595 18.499 19.000 0.158 0.000 0.846 282 A HN 0.309 nan 8.150 nan 0.000 0.486 283 H N 0.873 120.133 119.070 0.318 0.000 2.790 283 H HA 0.103 4.658 4.556 -0.002 0.000 0.358 283 H C -1.680 173.753 175.328 0.176 0.000 1.103 283 H CA -1.020 55.159 56.048 0.217 0.000 1.426 283 H CB 1.232 31.112 29.762 0.196 0.000 1.424 283 H HN 0.040 nan 8.280 nan 0.000 0.599 284 P HA -0.149 nan 4.420 nan 0.000 0.226 284 P C 1.502 178.894 177.300 0.154 0.000 1.153 284 P CA 0.558 63.668 63.100 0.017 0.000 0.777 284 P CB -0.195 31.450 31.700 -0.091 0.000 0.794 285 F N 0.526 120.566 119.950 0.151 0.000 2.147 285 F HA -0.191 4.335 4.527 -0.002 0.000 0.301 285 F C 1.492 177.067 175.800 -0.374 0.000 1.084 285 F CA 1.440 59.326 58.000 -0.191 0.000 1.268 285 F CB -0.776 37.931 39.000 -0.489 0.000 1.009 285 F HN -0.209 nan 8.300 nan 0.000 0.486 286 F N -0.225 119.771 119.950 0.076 0.000 2.797 286 F HA 0.070 4.596 4.527 -0.002 0.000 0.302 286 F C 2.270 177.966 175.800 -0.173 0.000 1.130 286 F CA 0.067 57.976 58.000 -0.153 0.000 1.387 286 F CB -1.132 37.877 39.000 0.015 0.000 1.107 286 F HN 0.025 nan 8.300 nan 0.000 0.577 287 Q N 1.189 120.999 119.800 0.017 0.000 2.156 287 Q HA -0.243 4.096 4.340 -0.002 0.000 0.211 287 Q C 0.567 176.529 176.000 -0.065 0.000 0.995 287 Q CA 2.140 57.939 55.803 -0.007 0.000 0.877 287 Q CB -0.276 28.457 28.738 -0.008 0.000 0.920 287 Q HN 0.499 nan 8.270 nan 0.000 0.416 288 D N -0.979 119.350 120.400 -0.119 0.000 2.755 288 D HA 0.131 4.769 4.640 -0.002 0.000 0.257 288 D C -0.134 176.060 176.300 -0.177 0.000 1.291 288 D CA -0.326 53.596 54.000 -0.130 0.000 0.836 288 D CB -0.226 40.506 40.800 -0.113 0.000 1.059 288 D HN -0.142 nan 8.370 nan 0.000 0.486 289 V N 0.930 120.711 119.914 -0.221 0.000 2.715 289 V HA 0.451 4.570 4.120 -0.002 0.000 0.299 289 V C 1.146 177.100 176.094 -0.234 0.000 1.054 289 V CA 0.119 62.251 62.300 -0.281 0.000 1.077 289 V CB 0.966 32.467 31.823 -0.537 0.000 0.972 289 V HN 0.587 nan 8.190 nan 0.000 0.484 290 T N 0.880 115.324 114.554 -0.183 0.000 2.831 290 T HA 0.553 4.902 4.350 -0.002 0.000 0.287 290 T C -0.606 174.034 174.700 -0.101 0.000 1.070 290 T CA -0.945 61.079 62.100 -0.127 0.000 1.010 290 T CB 2.025 70.836 68.868 -0.095 0.000 1.264 290 T HN 0.552 nan 8.240 nan 0.000 0.532 291 K N 1.834 122.195 120.400 -0.065 0.000 2.606 291 K HA 0.410 4.728 4.320 -0.002 0.000 0.196 291 K C -2.606 173.968 176.600 -0.043 0.000 1.048 291 K CA -1.744 54.519 56.287 -0.039 0.000 1.017 291 K CB 0.218 32.712 32.500 -0.011 0.000 1.413 291 K HN 0.409 nan 8.250 nan 0.000 0.568 292 P HA -0.052 nan 4.420 nan 0.000 0.269 292 P C -0.624 176.643 177.300 -0.055 0.000 1.215 292 P CA -0.597 62.466 63.100 -0.062 0.000 0.780 292 P CB 0.761 32.410 31.700 -0.085 0.000 0.898 293 V N 0.242 120.139 119.914 -0.029 0.000 2.432 293 V HA 0.547 4.666 4.120 -0.002 0.000 0.275 293 V C -2.194 173.891 176.094 -0.015 0.000 1.043 293 V CA -1.959 60.331 62.300 -0.016 0.000 0.925 293 V CB 0.575 32.401 31.823 0.004 0.000 0.985 293 V HN 0.454 nan 8.190 nan 0.000 0.466 294 P HA 0.315 nan 4.420 nan 0.000 0.278 294 P C -0.973 176.341 177.300 0.023 0.000 1.238 294 P CA -0.017 63.049 63.100 -0.057 0.000 0.794 294 P CB 0.529 32.089 31.700 -0.233 0.000 0.955 295 H N 2.351 121.501 119.070 0.133 0.000 2.846 295 H HA 0.529 5.083 4.556 -0.002 0.000 0.278 295 H C -0.413 175.031 175.328 0.193 0.000 1.117 295 H CA -0.985 55.136 56.048 0.121 0.000 1.406 295 H CB -0.416 29.406 29.762 0.100 0.000 1.445 295 H HN 0.197 nan 8.280 nan 0.000 0.469 296 L N 0.944 122.293 121.223 0.209 0.000 2.386 296 L HA 0.676 5.014 4.340 -0.002 0.000 0.271 296 L C -0.282 176.679 176.870 0.152 0.000 0.993 296 L CA -1.472 53.487 54.840 0.198 0.000 0.819 296 L CB 1.902 43.997 42.059 0.061 0.000 1.294 296 L HN 0.423 nan 8.230 nan 0.000 0.414 297 R N 2.738 123.336 120.500 0.162 0.000 2.215 297 R HA 0.744 5.082 4.340 -0.002 0.000 0.336 297 R C -1.100 175.258 176.300 0.097 0.000 0.996 297 R CA -0.487 55.680 56.100 0.111 0.000 0.847 297 R CB -0.047 30.317 30.300 0.107 0.000 1.127 297 R HN 0.895 nan 8.270 nan 0.000 0.465 298 L N 0.000 121.265 121.223 0.070 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 298 L CA 0.000 54.891 54.840 0.085 0.000 0.813 298 L CB 0.000 42.082 42.059 0.038 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502