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 2b4r_1_P DATA FIRST_RESID 3 DATA SEQUENCE ATKLGINGFG RIGRLVFRAA FGRKDIEVVA INDPFMDLNH LCYLLKYDSV DATA SEQUENCE HGQFPCEVTH ADGFLLIGEK KVSVFAEKDP SQIPWGKCQV DVVCESTGVF DATA SEQUENCE LTKELASSHL KGGAKKVIMS APPKDDTPIY VMGINHHQYD TKQLIVSNAS DATA SEQUENCE CTTNCLAPLA KVINDRFGIV EGLMTTVHAS TANQLVVDGP SKGGKDWRAG DATA SEQUENCE RCALSNIIPA STGAAKAVGK VLPELNGKLT GVAFRVPIGT VSVVDLVCRL DATA SEQUENCE QKPAKYEEVA LEIKKAAEGP LKGILGYTED EVVSQDFVHD NRSSIFDMKA DATA SEQUENCE GLALNDNFFK LVSWYDNEWG YSNRVLDLAV HITT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.579 177.584 -0.009 0.000 1.274 3 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 3 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 4 T N 3.064 117.608 114.554 -0.018 0.000 2.817 4 T HA 0.310 3.786 4.350 -1.457 0.000 0.295 4 T C -0.139 174.554 174.700 -0.011 0.000 0.958 4 T CA 0.456 62.543 62.100 -0.021 0.000 1.157 4 T CB 0.265 69.110 68.868 -0.038 0.000 0.898 4 T HN 0.281 nan 8.240 nan 0.000 0.536 5 K N 3.386 123.785 120.400 -0.002 0.000 2.263 5 K HA 0.329 3.775 4.320 -1.457 0.000 0.282 5 K C -0.514 176.089 176.600 0.004 0.000 1.089 5 K CA -0.680 55.619 56.287 0.020 0.000 0.907 5 K CB 0.744 33.269 32.500 0.040 0.000 1.148 5 K HN 0.313 nan 8.250 nan 0.000 0.470 6 L N 2.059 123.290 121.223 0.014 0.000 2.325 6 L HA 0.504 3.970 4.340 -1.457 0.000 0.279 6 L C 0.054 176.946 176.870 0.036 0.000 1.054 6 L CA 0.122 54.957 54.840 -0.009 0.000 0.804 6 L CB 1.579 43.639 42.059 0.003 0.000 1.200 6 L HN 0.635 nan 8.230 nan 0.000 0.436 7 G N 4.751 113.507 108.800 -0.073 0.000 2.453 7 G HA2 0.679 3.765 3.960 -1.457 0.000 0.323 7 G HA3 0.679 3.765 3.960 -1.457 0.000 0.323 7 G C -1.275 173.575 174.900 -0.083 0.000 1.198 7 G CA -0.531 44.553 45.100 -0.026 0.000 0.959 7 G HN 0.566 nan 8.290 nan 0.000 0.482 8 I N 0.941 121.618 120.570 0.180 0.000 2.465 8 I HA 0.271 3.566 4.170 -1.457 0.000 0.291 8 I C -0.893 175.447 176.117 0.372 0.000 1.014 8 I CA -0.906 60.524 61.300 0.217 0.000 1.093 8 I CB 2.463 40.668 38.000 0.343 0.000 1.267 8 I HN 0.318 nan 8.210 nan 0.000 0.431 9 N N 4.139 123.016 118.700 0.295 0.000 2.476 9 N HA 0.621 4.486 4.740 -1.457 0.000 0.257 9 N C -0.369 175.356 175.510 0.358 0.000 0.970 9 N CA 0.098 53.394 53.050 0.411 0.000 0.938 9 N CB 1.509 40.273 38.487 0.461 0.000 1.144 9 N HN 0.873 nan 8.380 nan 0.000 0.500 10 G N 2.871 111.887 108.800 0.360 0.000 2.897 10 G HA2 -0.208 2.878 3.960 -1.457 0.000 0.436 10 G HA3 -0.208 2.878 3.960 -1.457 0.000 0.436 10 G C -0.753 174.351 174.900 0.341 0.000 1.079 10 G CA -0.753 44.542 45.100 0.325 0.000 1.090 10 G HN 0.498 nan 8.290 nan 0.000 0.480 11 F N 3.751 123.778 119.950 0.129 0.000 2.752 11 F HA 0.536 4.189 4.527 -1.456 0.000 0.332 11 F C 1.148 176.991 175.800 0.073 0.000 1.188 11 F CA -0.069 57.980 58.000 0.082 0.000 1.296 11 F CB -0.099 38.913 39.000 0.020 0.000 1.526 11 F HN 0.591 nan 8.300 nan 0.000 0.576 12 G N 1.309 110.134 108.800 0.041 0.000 2.945 12 G HA2 0.150 3.235 3.960 -1.457 0.000 0.156 12 G HA3 0.150 3.235 3.960 -1.457 0.000 0.156 12 G C 1.075 175.946 174.900 -0.048 0.000 1.375 12 G CA -0.358 44.741 45.100 -0.002 0.000 1.039 12 G HN 0.129 nan 8.290 nan 0.000 0.586 13 R N -0.600 119.914 120.500 0.023 0.000 2.081 13 R HA -0.013 3.452 4.340 -1.457 0.000 0.235 13 R C 2.360 178.708 176.300 0.080 0.000 1.131 13 R CA 0.803 56.939 56.100 0.060 0.000 0.960 13 R CB -0.827 29.534 30.300 0.101 0.000 0.856 13 R HN 0.376 nan 8.270 nan 0.000 0.436 14 I N -0.258 120.370 120.570 0.095 0.000 2.333 14 I HA -0.029 3.266 4.170 -1.457 0.000 0.246 14 I C 2.393 178.575 176.117 0.108 0.000 1.106 14 I CA 1.173 62.553 61.300 0.133 0.000 1.411 14 I CB -1.789 36.316 38.000 0.176 0.000 1.082 14 I HN 0.167 nan 8.210 nan 0.000 0.420 15 G N 1.389 110.238 108.800 0.082 0.000 2.476 15 G HA2 -0.255 2.830 3.960 -1.457 0.000 0.218 15 G HA3 -0.255 2.830 3.960 -1.457 0.000 0.218 15 G C 1.882 176.763 174.900 -0.032 0.000 1.164 15 G CA 0.506 45.671 45.100 0.109 0.000 0.768 15 G HN 0.323 nan 8.290 nan 0.000 0.560 16 R N -0.328 119.949 120.500 -0.372 0.000 2.090 16 R HA 0.184 3.649 4.340 -1.457 0.000 0.228 16 R C 2.586 178.935 176.300 0.081 0.000 1.110 16 R CA 0.548 56.341 56.100 -0.511 0.000 0.973 16 R CB -0.349 29.560 30.300 -0.653 0.000 0.869 16 R HN 0.333 nan 8.270 nan 0.000 0.440 17 L N 0.244 121.544 121.223 0.128 0.000 2.240 17 L HA -0.063 3.402 4.340 -1.457 0.000 0.211 17 L C 2.241 179.230 176.870 0.197 0.000 1.106 17 L CA 0.399 55.403 54.840 0.273 0.000 0.793 17 L CB -0.140 42.070 42.059 0.252 0.000 0.927 17 L HN -0.015 nan 8.230 nan 0.000 0.446 18 V N -0.322 119.676 119.914 0.141 0.000 2.307 18 V HA -0.306 2.939 4.120 -1.457 0.000 0.245 18 V C 2.245 178.458 176.094 0.198 0.000 1.045 18 V CA 1.854 64.207 62.300 0.089 0.000 1.024 18 V CB -0.504 31.378 31.823 0.099 0.000 0.651 18 V HN 0.340 nan 8.190 nan 0.000 0.449 19 F N 1.094 121.167 119.950 0.205 0.000 2.126 19 F HA -0.238 3.414 4.527 -1.458 0.000 0.299 19 F C 2.581 178.620 175.800 0.399 0.000 1.096 19 F CA 2.306 60.493 58.000 0.311 0.000 1.255 19 F CB -0.179 39.075 39.000 0.424 0.000 0.997 19 F HN -0.040 nan 8.300 nan 0.000 0.479 20 R N 0.153 120.999 120.500 0.577 0.000 2.062 20 R HA -0.077 3.389 4.340 -1.457 0.000 0.231 20 R C 2.458 178.989 176.300 0.385 0.000 1.136 20 R CA 1.367 57.811 56.100 0.574 0.000 0.948 20 R CB -0.765 29.912 30.300 0.628 0.000 0.845 20 R HN 0.308 nan 8.270 nan 0.000 0.430 21 A N 0.668 123.635 122.820 0.244 0.000 1.908 21 A HA -0.165 3.280 4.320 -1.457 0.000 0.218 21 A C 2.349 179.929 177.584 -0.006 0.000 1.181 21 A CA 1.888 53.917 52.037 -0.013 0.000 0.627 21 A CB -0.972 17.738 19.000 -0.484 0.000 0.818 21 A HN 0.553 nan 8.150 nan 0.000 0.445 22 A N -1.453 121.362 122.820 -0.010 0.000 2.019 22 A HA -0.037 3.409 4.320 -1.457 0.000 0.219 22 A C 1.973 179.541 177.584 -0.027 0.000 1.164 22 A CA 1.545 53.553 52.037 -0.047 0.000 0.644 22 A CB -0.672 18.288 19.000 -0.067 0.000 0.805 22 A HN 0.755 nan 8.150 nan 0.000 0.449 23 F N 1.191 121.066 119.950 -0.125 0.000 2.234 23 F HA 0.036 3.688 4.527 -1.458 0.000 0.299 23 F C 2.081 177.852 175.800 -0.047 0.000 1.087 23 F CA 1.249 59.195 58.000 -0.090 0.000 1.340 23 F CB -0.570 38.417 39.000 -0.022 0.000 1.031 23 F HN 0.169 nan 8.300 nan 0.000 0.500 24 G N 0.697 109.393 108.800 -0.174 0.000 2.650 24 G HA2 -0.028 3.058 3.960 -1.457 0.000 0.214 24 G HA3 -0.028 3.058 3.960 -1.457 0.000 0.214 24 G C 0.765 175.551 174.900 -0.189 0.000 1.136 24 G CA -0.188 44.773 45.100 -0.232 0.000 0.789 24 G HN 0.062 nan 8.290 nan 0.000 0.536 25 R N 0.097 120.505 120.500 -0.153 0.000 2.460 25 R HA 0.280 3.745 4.340 -1.457 0.000 0.303 25 R C 0.861 177.091 176.300 -0.117 0.000 0.968 25 R CA -0.391 55.639 56.100 -0.117 0.000 0.889 25 R CB 1.703 31.946 30.300 -0.095 0.000 1.123 25 R HN 0.397 nan 8.270 nan 0.000 0.455 26 K N 0.696 121.038 120.400 -0.098 0.000 2.166 26 K HA -0.064 3.382 4.320 -1.457 0.000 0.201 26 K C 0.834 177.401 176.600 -0.055 0.000 1.052 26 K CA 1.095 57.336 56.287 -0.077 0.000 0.969 26 K CB 0.090 32.550 32.500 -0.067 0.000 0.761 26 K HN 0.418 nan 8.250 nan 0.000 0.459 27 D N 1.125 121.493 120.400 -0.054 0.000 2.378 27 D HA -0.090 3.675 4.640 -1.457 0.000 0.222 27 D C 0.511 176.785 176.300 -0.043 0.000 0.980 27 D CA 0.473 54.447 54.000 -0.043 0.000 0.907 27 D CB 0.008 40.782 40.800 -0.042 0.000 0.899 27 D HN 0.415 nan 8.370 nan 0.000 0.527 28 I N -0.561 119.979 120.570 -0.050 0.000 2.656 28 I HA 0.307 3.603 4.170 -1.457 0.000 0.292 28 I C -1.703 174.392 176.117 -0.037 0.000 1.144 28 I CA -0.828 60.446 61.300 -0.044 0.000 1.038 28 I CB 2.616 40.581 38.000 -0.058 0.000 1.244 28 I HN -0.187 nan 8.210 nan 0.000 0.420 29 E N 5.796 125.986 120.200 -0.016 0.000 2.293 29 E HA 0.535 4.011 4.350 -1.457 0.000 0.270 29 E C -1.831 174.787 176.600 0.030 0.000 0.879 29 E CA -0.751 55.649 56.400 -0.000 0.000 0.756 29 E CB 2.362 32.072 29.700 0.018 0.000 1.208 29 E HN 0.393 nan 8.360 nan 0.000 0.428 30 V N 5.307 125.246 119.914 0.043 0.000 2.348 30 V HA 0.099 3.345 4.120 -1.457 0.000 0.270 30 V C 1.073 177.288 176.094 0.202 0.000 1.037 30 V CA -0.186 62.202 62.300 0.147 0.000 0.872 30 V CB 0.838 32.815 31.823 0.257 0.000 1.002 30 V HN 0.707 nan 8.190 nan 0.000 0.464 31 V N 2.074 122.103 119.914 0.191 0.000 3.431 31 V HA 0.697 3.942 4.120 -1.457 0.000 0.253 31 V C 0.687 176.920 176.094 0.233 0.000 1.184 31 V CA 0.818 63.236 62.300 0.196 0.000 1.104 31 V CB 0.202 32.126 31.823 0.167 0.000 0.799 31 V HN 0.819 nan 8.190 nan 0.000 0.462 32 A N -0.141 122.848 122.820 0.282 0.000 2.587 32 A HA 0.893 4.338 4.320 -1.457 0.000 0.293 32 A C -1.184 176.587 177.584 0.313 0.000 1.087 32 A CA -0.655 51.570 52.037 0.312 0.000 0.692 32 A CB 1.918 21.248 19.000 0.551 0.000 1.291 32 A HN 0.308 nan 8.150 nan 0.000 0.407 33 I N 0.770 121.425 120.570 0.143 0.000 2.722 33 I HA 0.402 3.697 4.170 -1.457 0.000 0.295 33 I C -0.899 175.261 176.117 0.071 0.000 1.161 33 I CA -0.620 60.718 61.300 0.064 0.000 1.032 33 I CB 2.758 40.532 38.000 -0.376 0.000 1.244 33 I HN 0.737 nan 8.210 nan 0.000 0.421 34 N N 3.274 122.085 118.700 0.184 0.000 2.352 34 N HA 0.472 4.338 4.740 -1.457 0.000 0.291 34 N C -2.000 173.597 175.510 0.146 0.000 1.040 34 N CA -0.374 52.757 53.050 0.135 0.000 0.864 34 N CB 1.886 40.445 38.487 0.119 0.000 1.440 34 N HN 0.534 nan 8.380 nan 0.000 0.483 35 D N 3.209 123.651 120.400 0.071 0.000 2.738 35 D HA 0.234 3.999 4.640 -1.457 0.000 0.218 35 D C -2.416 173.881 176.300 -0.005 0.000 1.345 35 D CA -1.161 52.901 54.000 0.105 0.000 0.943 35 D CB 2.550 43.447 40.800 0.163 0.000 1.514 35 D HN 0.369 nan 8.370 nan 0.000 0.585 36 P HA 0.167 nan 4.420 nan 0.000 0.255 36 P C 0.508 177.517 177.300 -0.485 0.000 1.248 36 P CA 0.055 62.946 63.100 -0.348 0.000 0.807 36 P CB -0.040 31.351 31.700 -0.515 0.000 1.150 37 F N -0.174 119.799 119.950 0.039 0.000 2.750 37 F HA 0.471 4.123 4.527 -1.457 0.000 0.297 37 F C 0.935 176.735 175.800 0.000 0.000 1.138 37 F CA -0.116 57.903 58.000 0.030 0.000 1.346 37 F CB 0.321 39.342 39.000 0.034 0.000 0.965 37 F HN -0.165 nan 8.300 nan 0.000 0.514 38 M N 2.122 121.771 119.600 0.082 0.000 2.356 38 M HA 0.150 3.756 4.480 -1.457 0.000 0.215 38 M C -1.489 174.816 176.300 0.008 0.000 0.978 38 M CA -0.677 54.627 55.300 0.007 0.000 0.972 38 M CB 0.756 33.347 32.600 -0.015 0.000 2.529 38 M HN 0.131 nan 8.290 nan 0.000 0.447 39 D N 2.468 122.907 120.400 0.065 0.000 2.363 39 D HA 0.020 3.786 4.640 -1.457 0.000 0.240 39 D C 0.770 177.036 176.300 -0.058 0.000 1.236 39 D CA -0.465 53.535 54.000 0.000 0.000 0.927 39 D CB 0.886 41.700 40.800 0.023 0.000 1.150 39 D HN 0.558 nan 8.370 nan 0.000 0.458 40 L N 1.383 122.501 121.223 -0.174 0.000 2.083 40 L HA -0.139 3.327 4.340 -1.457 0.000 0.209 40 L C 1.603 178.223 176.870 -0.417 0.000 1.083 40 L CA 1.837 56.477 54.840 -0.334 0.000 0.752 40 L CB -1.249 40.541 42.059 -0.448 0.000 0.899 40 L HN 0.452 nan 8.230 nan 0.000 0.433 41 N N -1.433 117.071 118.700 -0.326 0.000 2.084 41 N HA -0.217 3.648 4.740 -1.457 0.000 0.190 41 N C 1.905 177.471 175.510 0.094 0.000 1.030 41 N CA 1.599 54.583 53.050 -0.111 0.000 0.849 41 N CB -0.361 38.134 38.487 0.014 0.000 1.012 41 N HN 0.552 nan 8.380 nan 0.000 0.423 42 H N -0.116 118.957 119.070 0.006 0.000 2.352 42 H HA -0.063 3.619 4.556 -1.457 0.000 0.299 42 H C 2.183 177.601 175.328 0.151 0.000 1.097 42 H CA 0.965 57.072 56.048 0.099 0.000 1.311 42 H CB -0.010 29.796 29.762 0.074 0.000 1.377 42 H HN 0.153 nan 8.280 nan 0.000 0.504 43 L N -0.172 121.142 121.223 0.151 0.000 2.046 43 L HA -0.196 3.270 4.340 -1.457 0.000 0.208 43 L C 2.364 179.295 176.870 0.102 0.000 1.077 43 L CA 1.408 56.301 54.840 0.087 0.000 0.747 43 L CB -0.407 41.616 42.059 -0.061 0.000 0.896 43 L HN 0.420 nan 8.230 nan 0.000 0.432 44 C N -0.925 118.409 119.300 0.058 0.000 2.425 44 C HA -0.178 3.407 4.460 -1.457 0.000 0.277 44 C C 2.570 177.626 174.990 0.110 0.000 1.280 44 C CA 0.804 59.855 59.018 0.054 0.000 1.744 44 C CB -1.074 26.736 27.740 0.115 0.000 1.989 44 C HN 0.744 nan 8.230 nan 0.000 0.491 45 Y N 1.418 121.787 120.300 0.115 0.000 2.145 45 Y HA -0.112 3.564 4.550 -1.456 0.000 0.286 45 Y C 2.104 178.125 175.900 0.202 0.000 1.145 45 Y CA 1.530 59.745 58.100 0.192 0.000 1.148 45 Y CB -0.592 38.008 38.460 0.234 0.000 0.981 45 Y HN 0.220 nan 8.280 nan 0.000 0.507 46 L N -0.443 120.811 121.223 0.052 0.000 2.275 46 L HA -0.161 3.304 4.340 -1.457 0.000 0.215 46 L C 2.188 178.998 176.870 -0.099 0.000 1.119 46 L CA 0.773 55.570 54.840 -0.071 0.000 0.790 46 L CB -0.422 41.670 42.059 0.055 0.000 0.919 46 L HN 0.342 nan 8.230 nan 0.000 0.443 47 L N -0.277 120.899 121.223 -0.078 0.000 2.202 47 L HA -0.079 3.387 4.340 -1.457 0.000 0.205 47 L C 2.404 179.178 176.870 -0.161 0.000 1.083 47 L CA 1.488 56.245 54.840 -0.138 0.000 0.790 47 L CB -0.391 41.554 42.059 -0.189 0.000 0.942 47 L HN 0.056 nan 8.230 nan 0.000 0.452 48 K N -1.334 118.924 120.400 -0.236 0.000 2.097 48 K HA -0.140 3.305 4.320 -1.457 0.000 0.205 48 K C -0.480 175.847 176.600 -0.456 0.000 1.050 48 K CA 1.068 57.131 56.287 -0.372 0.000 0.938 48 K CB -0.029 32.122 32.500 -0.581 0.000 0.718 48 K HN 0.223 nan 8.250 nan 0.000 0.442 49 Y N 0.429 120.657 120.300 -0.120 0.000 2.341 49 Y HA 0.338 4.014 4.550 -1.458 0.000 0.338 49 Y C -0.719 175.114 175.900 -0.111 0.000 0.965 49 Y CA -1.518 56.502 58.100 -0.133 0.000 1.108 49 Y CB 1.680 39.986 38.460 -0.258 0.000 1.180 49 Y HN -0.052 nan 8.280 nan 0.000 0.458 50 D N 0.863 121.338 120.400 0.125 0.000 2.787 50 D HA 0.236 4.001 4.640 -1.457 0.000 0.246 50 D C -0.046 176.290 176.300 0.060 0.000 1.150 50 D CA -0.180 53.876 54.000 0.092 0.000 0.864 50 D CB 2.257 43.141 40.800 0.139 0.000 1.481 50 D HN 0.540 nan 8.370 nan 0.000 0.509 51 S N 1.418 117.139 115.700 0.035 0.000 2.453 51 S HA -0.035 3.560 4.470 -1.457 0.000 0.231 51 S C 1.664 176.235 174.600 -0.048 0.000 1.005 51 S CA 0.390 58.590 58.200 0.001 0.000 0.949 51 S CB 0.493 63.696 63.200 0.006 0.000 0.774 51 S HN 0.432 nan 8.310 nan 0.000 0.510 52 V N -0.067 119.795 119.914 -0.087 0.000 3.048 52 V HA 0.121 3.366 4.120 -1.457 0.000 0.241 52 V C 1.286 177.145 176.094 -0.392 0.000 1.129 52 V CA 0.596 62.738 62.300 -0.264 0.000 1.128 52 V CB -0.223 31.366 31.823 -0.390 0.000 0.849 52 V HN 0.475 nan 8.190 nan 0.000 0.475 53 H N 0.259 119.296 119.070 -0.056 0.000 2.652 53 H HA 0.462 4.142 4.556 -1.459 0.000 0.274 53 H C 1.218 176.412 175.328 -0.224 0.000 1.021 53 H CA 0.912 56.859 56.048 -0.168 0.000 1.187 53 H CB 0.783 30.483 29.762 -0.103 0.000 1.505 53 H HN 0.473 nan 8.280 nan 0.000 0.530 54 G N 1.463 110.241 108.800 -0.037 0.000 2.796 54 G HA2 -0.234 2.852 3.960 -1.457 0.000 0.571 54 G HA3 -0.234 2.852 3.960 -1.457 0.000 0.571 54 G C -0.456 174.454 174.900 0.016 0.000 1.370 54 G CA -0.755 44.325 45.100 -0.033 0.000 0.856 54 G HN 0.337 nan 8.290 nan 0.000 0.538 55 Q N -1.143 118.674 119.800 0.029 0.000 2.474 55 Q HA 0.412 3.877 4.340 -1.457 0.000 0.256 55 Q C 0.414 176.432 176.000 0.031 0.000 1.048 55 Q CA -0.173 55.650 55.803 0.032 0.000 0.922 55 Q CB 0.592 29.343 28.738 0.021 0.000 1.288 55 Q HN 0.531 nan 8.270 nan 0.000 0.484 56 F N 3.490 123.380 119.950 -0.100 0.000 2.529 56 F HA 0.065 3.718 4.527 -1.457 0.000 0.365 56 F C -1.302 174.461 175.800 -0.061 0.000 1.102 56 F CA -1.900 56.062 58.000 -0.065 0.000 1.271 56 F CB 0.766 39.717 39.000 -0.081 0.000 1.120 56 F HN 0.464 nan 8.300 nan 0.000 0.579 57 P HA -0.036 nan 4.420 nan 0.000 0.242 57 P C -0.350 176.903 177.300 -0.078 0.000 1.198 57 P CA 0.670 63.641 63.100 -0.216 0.000 0.756 57 P CB -0.667 30.939 31.700 -0.157 0.000 0.911 58 C N -3.626 115.651 119.300 -0.039 0.000 3.336 58 C HA 0.564 4.150 4.460 -1.457 0.000 0.339 58 C C -0.079 174.977 174.990 0.109 0.000 1.468 58 C CA -1.534 57.514 59.018 0.049 0.000 1.287 58 C CB 0.887 28.625 27.740 -0.005 0.000 1.682 58 C HN 0.092 nan 8.230 nan 0.000 0.451 59 E N 0.237 120.475 120.200 0.063 0.000 2.413 59 E HA 0.480 3.956 4.350 -1.457 0.000 0.263 59 E C -1.064 175.547 176.600 0.018 0.000 1.015 59 E CA -0.018 56.404 56.400 0.037 0.000 0.916 59 E CB 0.660 30.379 29.700 0.031 0.000 0.947 59 E HN 0.563 nan 8.360 nan 0.000 0.440 60 V N 5.026 124.927 119.914 -0.021 0.000 2.447 60 V HA 0.352 3.597 4.120 -1.457 0.000 0.292 60 V C -0.150 175.930 176.094 -0.023 0.000 1.021 60 V CA -0.446 61.814 62.300 -0.066 0.000 0.850 60 V CB 1.348 33.065 31.823 -0.177 0.000 1.005 60 V HN 0.909 nan 8.190 nan 0.000 0.426 61 T N 0.956 115.510 114.554 -0.001 0.000 2.864 61 T HA 0.845 4.321 4.350 -1.457 0.000 0.289 61 T C -0.795 173.945 174.700 0.068 0.000 1.082 61 T CA -0.849 61.257 62.100 0.009 0.000 1.009 61 T CB 2.192 71.037 68.868 -0.039 0.000 1.234 61 T HN 0.894 nan 8.240 nan 0.000 0.526 62 H N -1.261 117.806 119.070 -0.005 0.000 2.747 62 H HA 0.879 4.561 4.556 -1.458 0.000 0.371 62 H C -1.033 174.310 175.328 0.025 0.000 1.161 62 H CA -1.306 54.743 56.048 0.002 0.000 1.167 62 H CB 1.754 31.501 29.762 -0.026 0.000 1.732 62 H HN 1.040 nan 8.280 nan 0.000 0.544 63 A N 1.884 124.779 122.820 0.124 0.000 2.532 63 A HA 0.455 3.901 4.320 -1.457 0.000 0.296 63 A C -0.795 176.904 177.584 0.193 0.000 1.058 63 A CA -0.233 51.856 52.037 0.087 0.000 0.729 63 A CB 0.776 19.800 19.000 0.041 0.000 1.285 63 A HN 1.022 nan 8.150 nan 0.000 0.396 64 D N 1.142 121.627 120.400 0.143 0.000 2.772 64 D HA -0.065 3.701 4.640 -1.457 0.000 0.233 64 D C 1.309 177.621 176.300 0.019 0.000 1.143 64 D CA 3.179 57.267 54.000 0.147 0.000 0.700 64 D CB -0.998 39.960 40.800 0.262 0.000 1.076 64 D HN 2.455 nan 8.370 nan 0.000 0.430 65 G N -2.080 106.691 108.800 -0.048 0.000 2.184 65 G HA2 -0.324 2.762 3.960 -1.457 0.000 0.264 65 G HA3 -0.324 2.762 3.960 -1.457 0.000 0.264 65 G C 0.371 175.019 174.900 -0.421 0.000 0.975 65 G CA 0.451 45.393 45.100 -0.263 0.000 0.642 65 G HN 0.474 nan 8.290 nan 0.000 0.536 66 F N -0.956 118.961 119.950 -0.054 0.000 2.411 66 F HA 0.774 4.426 4.527 -1.458 0.000 0.324 66 F C 0.459 176.236 175.800 -0.037 0.000 1.086 66 F CA -1.215 56.742 58.000 -0.071 0.000 1.028 66 F CB 1.307 40.285 39.000 -0.037 0.000 1.284 66 F HN 0.052 nan 8.300 nan 0.000 0.501 67 L N 2.546 123.864 121.223 0.159 0.000 2.298 67 L HA 0.501 3.967 4.340 -1.457 0.000 0.284 67 L C -1.252 175.682 176.870 0.106 0.000 1.013 67 L CA -0.203 54.680 54.840 0.073 0.000 0.824 67 L CB 0.682 42.700 42.059 -0.069 0.000 1.221 67 L HN 0.391 nan 8.230 nan 0.000 0.418 68 L N 6.476 127.751 121.223 0.087 0.000 2.265 68 L HA 0.441 3.907 4.340 -1.457 0.000 0.288 68 L C -0.449 176.462 176.870 0.067 0.000 1.058 68 L CA -0.377 54.506 54.840 0.071 0.000 0.809 68 L CB 0.989 43.076 42.059 0.046 0.000 1.179 68 L HN 0.510 nan 8.230 nan 0.000 0.429 69 I N 3.728 124.358 120.570 0.099 0.000 2.862 69 I HA 0.381 3.677 4.170 -1.457 0.000 0.285 69 I C 0.803 176.999 176.117 0.131 0.000 1.339 69 I CA -0.014 61.347 61.300 0.103 0.000 1.002 69 I CB 0.087 38.180 38.000 0.156 0.000 1.618 69 I HN 0.931 nan 8.210 nan 0.000 0.593 70 G N 4.540 113.400 108.800 0.101 0.000 2.509 70 G HA2 -0.212 2.873 3.960 -1.457 0.000 0.256 70 G HA3 -0.212 2.873 3.960 -1.457 0.000 0.256 70 G C 0.337 175.282 174.900 0.076 0.000 1.152 70 G CA -0.343 44.820 45.100 0.106 0.000 0.951 70 G HN 0.465 nan 8.290 nan 0.000 0.559 71 E N 1.948 122.193 120.200 0.076 0.000 2.351 71 E HA 0.202 3.678 4.350 -1.457 0.000 0.236 71 E C 0.051 176.675 176.600 0.040 0.000 1.341 71 E CA 0.376 56.802 56.400 0.043 0.000 1.579 71 E CB 0.161 29.883 29.700 0.036 0.000 1.393 71 E HN 0.241 nan 8.360 nan 0.000 0.438 72 K N 0.712 121.146 120.400 0.056 0.000 2.469 72 K HA 0.458 3.904 4.320 -1.457 0.000 0.254 72 K C -0.352 176.277 176.600 0.048 0.000 0.939 72 K CA -0.627 55.697 56.287 0.061 0.000 0.812 72 K CB 2.427 34.997 32.500 0.117 0.000 1.301 72 K HN -0.094 nan 8.250 nan 0.000 0.433 73 K N 1.316 121.730 120.400 0.022 0.000 2.507 73 K HA 0.436 3.881 4.320 -1.457 0.000 0.252 73 K C -0.892 175.787 176.600 0.132 0.000 0.943 73 K CA -0.800 55.495 56.287 0.013 0.000 0.808 73 K CB 2.174 34.510 32.500 -0.273 0.000 1.142 73 K HN 0.184 nan 8.250 nan 0.000 0.426 74 V N 2.166 122.204 119.914 0.207 0.000 2.384 74 V HA 0.208 3.454 4.120 -1.457 0.000 0.287 74 V C 0.093 176.270 176.094 0.139 0.000 1.020 74 V CA -0.865 61.549 62.300 0.191 0.000 0.850 74 V CB 1.494 33.425 31.823 0.179 0.000 0.987 74 V HN 0.749 nan 8.190 nan 0.000 0.436 75 S N 3.635 119.391 115.700 0.093 0.000 2.560 75 S HA 0.377 3.972 4.470 -1.457 0.000 0.284 75 S C -0.074 174.184 174.600 -0.570 0.000 1.327 75 S CA -0.283 57.745 58.200 -0.287 0.000 1.055 75 S CB 0.996 64.043 63.200 -0.255 0.000 0.868 75 S HN 0.525 nan 8.310 nan 0.000 0.506 76 V N 4.347 123.750 119.914 -0.851 0.000 2.588 76 V HA 0.586 3.832 4.120 -1.457 0.000 0.304 76 V C -0.912 174.610 176.094 -0.954 0.000 1.042 76 V CA -0.620 61.239 62.300 -0.735 0.000 0.877 76 V CB 1.078 32.616 31.823 -0.475 0.000 0.996 76 V HN 0.734 nan 8.190 nan 0.000 0.425 77 F N 1.756 121.576 119.950 -0.216 0.000 2.598 77 F HA 0.853 4.505 4.527 -1.458 0.000 0.327 77 F C 0.370 176.062 175.800 -0.181 0.000 1.057 77 F CA -1.055 56.814 58.000 -0.218 0.000 0.957 77 F CB 2.141 40.971 39.000 -0.282 0.000 1.278 77 F HN 0.473 nan 8.300 nan 0.000 0.484 78 A N 1.667 124.509 122.820 0.036 0.000 3.216 78 A HA 0.614 4.059 4.320 -1.457 0.000 0.321 78 A C -1.043 176.496 177.584 -0.076 0.000 1.042 78 A CA -0.292 51.716 52.037 -0.048 0.000 0.838 78 A CB 0.053 19.006 19.000 -0.079 0.000 1.136 78 A HN 0.615 nan 8.150 nan 0.000 0.483 79 E N 0.460 120.617 120.200 -0.071 0.000 2.210 79 E HA 0.439 3.915 4.350 -1.457 0.000 0.266 79 E C 0.757 177.319 176.600 -0.064 0.000 0.883 79 E CA -0.567 55.778 56.400 -0.093 0.000 0.761 79 E CB 1.357 30.976 29.700 -0.135 0.000 1.156 79 E HN 0.170 nan 8.360 nan 0.000 0.412 80 K N 1.901 122.263 120.400 -0.063 0.000 2.116 80 K HA -0.019 3.427 4.320 -1.457 0.000 0.203 80 K C -0.141 176.511 176.600 0.087 0.000 1.052 80 K CA 0.577 56.873 56.287 0.015 0.000 0.952 80 K CB 0.252 32.747 32.500 -0.007 0.000 0.729 80 K HN 0.547 nan 8.250 nan 0.000 0.446 81 D N 1.030 121.430 120.400 0.001 0.000 2.325 81 D HA 0.071 3.837 4.640 -1.457 0.000 0.251 81 D C -2.000 174.217 176.300 -0.138 0.000 1.196 81 D CA -2.183 51.791 54.000 -0.042 0.000 0.866 81 D CB 1.628 42.397 40.800 -0.051 0.000 1.101 81 D HN -0.086 nan 8.370 nan 0.000 0.476 82 P HA -0.044 nan 4.420 nan 0.000 0.223 82 P C 1.014 178.188 177.300 -0.209 0.000 1.151 82 P CA 0.592 63.500 63.100 -0.321 0.000 0.787 82 P CB 0.317 31.523 31.700 -0.823 0.000 0.788 83 S N -0.510 115.077 115.700 -0.188 0.000 2.481 83 S HA -0.097 3.499 4.470 -1.457 0.000 0.231 83 S C 1.572 176.089 174.600 -0.140 0.000 0.996 83 S CA 0.920 59.046 58.200 -0.124 0.000 0.942 83 S CB -0.588 62.555 63.200 -0.095 0.000 0.768 83 S HN 0.381 nan 8.310 nan 0.000 0.520 84 Q N 0.095 119.788 119.800 -0.178 0.000 2.319 84 Q HA 0.293 3.759 4.340 -1.457 0.000 0.202 84 Q C -0.389 175.403 176.000 -0.347 0.000 0.896 84 Q CA 0.018 55.696 55.803 -0.209 0.000 0.942 84 Q CB 0.254 28.896 28.738 -0.160 0.000 1.083 84 Q HN 0.512 nan 8.270 nan 0.000 0.510 85 I N 3.367 123.660 120.570 -0.462 0.000 2.371 85 I HA 0.134 3.430 4.170 -1.457 0.000 0.290 85 I C -1.935 173.633 176.117 -0.915 0.000 1.028 85 I CA -2.120 58.666 61.300 -0.858 0.000 1.345 85 I CB 0.975 38.306 38.000 -1.116 0.000 1.407 85 I HN -0.157 nan 8.210 nan 0.000 0.501 86 P HA 0.047 nan 4.420 nan 0.000 0.220 86 P C 0.343 177.421 177.300 -0.370 0.000 1.806 86 P CA -0.189 62.563 63.100 -0.579 0.000 0.976 86 P CB -0.275 31.123 31.700 -0.503 0.000 1.952 87 W N 1.600 122.822 121.300 -0.129 0.000 2.342 87 W HA -0.133 3.653 4.660 -1.457 0.000 0.297 87 W C 2.496 179.021 176.519 0.009 0.000 1.213 87 W CA 1.023 58.359 57.345 -0.015 0.000 1.251 87 W CB -1.299 28.163 29.460 0.003 0.000 1.136 87 W HN 0.201 nan 8.180 nan 0.000 0.526 88 G N 0.815 109.738 108.800 0.206 0.000 2.446 88 G HA2 -0.256 2.830 3.960 -1.457 0.000 0.217 88 G HA3 -0.256 2.830 3.960 -1.457 0.000 0.217 88 G C 1.489 176.452 174.900 0.104 0.000 1.168 88 G CA 0.990 46.168 45.100 0.131 0.000 0.771 88 G HN 0.180 nan 8.290 nan 0.000 0.551 89 K N -0.318 120.128 120.400 0.076 0.000 2.209 89 K HA -0.046 3.400 4.320 -1.457 0.000 0.204 89 K C 2.228 178.907 176.600 0.131 0.000 1.048 89 K CA 0.852 57.188 56.287 0.083 0.000 0.940 89 K CB -0.272 32.264 32.500 0.060 0.000 0.729 89 K HN 0.342 nan 8.250 nan 0.000 0.451 90 C N 0.538 119.945 119.300 0.179 0.000 2.562 90 C HA 0.062 3.648 4.460 -1.457 0.000 0.266 90 C C 0.403 175.493 174.990 0.167 0.000 1.382 90 C CA -0.213 58.931 59.018 0.210 0.000 1.742 90 C CB -0.852 27.070 27.740 0.302 0.000 1.812 90 C HN 0.548 nan 8.230 nan 0.000 0.559 91 Q N -1.054 118.832 119.800 0.142 0.000 2.493 91 Q HA -0.142 3.323 4.340 -1.457 0.000 0.278 91 Q C -0.271 175.788 176.000 0.099 0.000 1.216 91 Q CA 0.134 55.999 55.803 0.104 0.000 0.875 91 Q CB -1.993 26.792 28.738 0.079 0.000 1.262 91 Q HN 0.493 nan 8.270 nan 0.000 0.468 92 V N 1.320 121.313 119.914 0.131 0.000 2.479 92 V HA -0.042 3.204 4.120 -1.457 0.000 0.281 92 V C 1.343 177.442 176.094 0.007 0.000 1.031 92 V CA 0.547 62.896 62.300 0.082 0.000 1.038 92 V CB 1.012 32.900 31.823 0.108 0.000 0.981 92 V HN 0.330 nan 8.190 nan 0.000 0.478 93 D N 3.357 123.746 120.400 -0.018 0.000 2.110 93 D HA 0.012 3.778 4.640 -1.457 0.000 0.202 93 D C 0.419 176.666 176.300 -0.088 0.000 0.975 93 D CA 1.242 55.219 54.000 -0.039 0.000 0.839 93 D CB 0.353 41.133 40.800 -0.033 0.000 0.996 93 D HN 0.391 nan 8.370 nan 0.000 0.464 94 V N 1.014 120.851 119.914 -0.127 0.000 2.823 94 V HA 0.348 3.593 4.120 -1.457 0.000 0.312 94 V C -0.135 175.775 176.094 -0.307 0.000 1.072 94 V CA -0.867 61.322 62.300 -0.185 0.000 0.937 94 V CB 2.897 34.633 31.823 -0.146 0.000 1.013 94 V HN -0.218 nan 8.190 nan 0.000 0.430 95 V N 2.523 122.182 119.914 -0.426 0.000 2.384 95 V HA 0.250 3.495 4.120 -1.457 0.000 0.287 95 V C 0.110 175.963 176.094 -0.401 0.000 1.020 95 V CA -0.513 61.390 62.300 -0.662 0.000 0.850 95 V CB 1.516 32.659 31.823 -1.132 0.000 0.987 95 V HN 1.065 nan 8.190 nan 0.000 0.436 96 C N 5.590 124.728 119.300 -0.270 0.000 2.383 96 C HA 0.357 3.942 4.460 -1.457 0.000 0.350 96 C C 0.663 175.618 174.990 -0.059 0.000 1.173 96 C CA -0.514 58.443 59.018 -0.103 0.000 1.645 96 C CB -0.779 26.959 27.740 -0.003 0.000 2.221 96 C HN 0.922 nan 8.230 nan 0.000 0.528 97 E N 3.541 123.729 120.200 -0.020 0.000 1.936 97 E HA 0.217 3.692 4.350 -1.457 0.000 0.267 97 E C 0.438 177.152 176.600 0.189 0.000 1.076 97 E CA 0.028 56.496 56.400 0.114 0.000 0.870 97 E CB 0.075 29.883 29.700 0.180 0.000 1.093 97 E HN 0.737 nan 8.360 nan 0.000 0.411 98 S N 1.459 117.285 115.700 0.211 0.000 2.592 98 S HA 0.065 3.660 4.470 -1.457 0.000 0.243 98 S C 1.037 175.764 174.600 0.211 0.000 1.160 98 S CA -0.021 58.298 58.200 0.199 0.000 1.145 98 S CB -0.001 63.310 63.200 0.184 0.000 0.909 98 S HN 0.441 nan 8.310 nan 0.000 0.487 99 T N -2.155 112.553 114.554 0.256 0.000 2.976 99 T HA 0.433 3.908 4.350 -1.457 0.000 0.257 99 T C 1.800 176.565 174.700 0.108 0.000 1.051 99 T CA 1.129 63.366 62.100 0.228 0.000 1.141 99 T CB -0.540 68.529 68.868 0.334 0.000 0.881 99 T HN 1.299 nan 8.240 nan 0.000 0.461 100 G N 0.429 109.281 108.800 0.086 0.000 2.218 100 G HA2 -0.248 2.838 3.960 -1.457 0.000 0.216 100 G HA3 -0.248 2.838 3.960 -1.457 0.000 0.216 100 G C 0.793 175.663 174.900 -0.050 0.000 0.994 100 G CA 0.341 45.453 45.100 0.020 0.000 0.637 100 G HN 1.574 nan 8.290 nan 0.000 0.505 101 V N -3.200 116.617 119.914 -0.162 0.000 3.252 101 V HA 0.723 3.968 4.120 -1.457 0.000 0.320 101 V C 0.332 176.078 176.094 -0.579 0.000 1.459 101 V CA -0.163 61.912 62.300 -0.375 0.000 1.095 101 V CB -0.430 31.095 31.823 -0.498 0.000 0.997 101 V HN 0.348 nan 8.190 nan 0.000 0.469 102 F N 0.975 120.981 119.950 0.092 0.000 2.679 102 F HA 0.584 4.237 4.527 -1.458 0.000 0.354 102 F C 0.543 176.394 175.800 0.086 0.000 1.423 102 F CA -0.689 57.362 58.000 0.084 0.000 1.141 102 F CB 0.984 40.045 39.000 0.103 0.000 1.168 102 F HN 0.004 nan 8.300 nan 0.000 0.530 103 L N 1.124 122.444 121.223 0.163 0.000 2.851 103 L HA 0.241 3.706 4.340 -1.457 0.000 0.237 103 L C 0.482 177.412 176.870 0.099 0.000 1.257 103 L CA -0.021 54.893 54.840 0.123 0.000 1.061 103 L CB -0.438 41.664 42.059 0.073 0.000 1.372 103 L HN 0.327 nan 8.230 nan 0.000 0.493 104 T N -4.804 109.820 114.554 0.117 0.000 2.906 104 T HA 0.254 3.730 4.350 -1.457 0.000 0.295 104 T C 0.931 175.690 174.700 0.098 0.000 1.061 104 T CA -0.877 61.277 62.100 0.090 0.000 1.000 104 T CB 2.181 71.092 68.868 0.072 0.000 1.103 104 T HN 0.252 nan 8.240 nan 0.000 0.486 105 K N 0.926 121.373 120.400 0.077 0.000 2.074 105 K HA -0.244 3.201 4.320 -1.457 0.000 0.209 105 K C 1.631 178.269 176.600 0.064 0.000 1.048 105 K CA 1.885 58.216 56.287 0.072 0.000 0.926 105 K CB -0.317 32.218 32.500 0.058 0.000 0.713 105 K HN 0.548 nan 8.250 nan 0.000 0.444 106 E N 1.134 121.369 120.200 0.058 0.000 2.110 106 E HA -0.071 3.404 4.350 -1.457 0.000 0.193 106 E C 1.969 178.601 176.600 0.053 0.000 0.988 106 E CA 1.176 57.605 56.400 0.049 0.000 0.804 106 E CB -0.141 29.587 29.700 0.045 0.000 0.745 106 E HN 0.436 nan 8.360 nan 0.000 0.458 107 L N -0.735 120.542 121.223 0.090 0.000 2.068 107 L HA -0.003 3.462 4.340 -1.457 0.000 0.204 107 L C 2.374 179.262 176.870 0.030 0.000 1.076 107 L CA 1.027 55.946 54.840 0.131 0.000 0.753 107 L CB -0.484 41.748 42.059 0.290 0.000 0.910 107 L HN 0.137 nan 8.230 nan 0.000 0.439 108 A N -0.007 122.862 122.820 0.082 0.000 2.067 108 A HA -0.153 3.292 4.320 -1.457 0.000 0.219 108 A C 2.410 180.012 177.584 0.031 0.000 1.158 108 A CA 1.501 53.586 52.037 0.079 0.000 0.661 108 A CB -0.533 18.574 19.000 0.179 0.000 0.801 108 A HN 0.513 nan 8.150 nan 0.000 0.452 109 S N -0.326 115.386 115.700 0.020 0.000 2.515 109 S HA -0.069 3.527 4.470 -1.457 0.000 0.231 109 S C 1.719 176.310 174.600 -0.016 0.000 0.987 109 S CA 1.139 59.353 58.200 0.024 0.000 0.936 109 S CB -0.523 62.694 63.200 0.028 0.000 0.766 109 S HN 0.433 nan 8.310 nan 0.000 0.528 110 S N 1.805 117.441 115.700 -0.107 0.000 2.400 110 S HA -0.144 3.452 4.470 -1.457 0.000 0.232 110 S C 1.630 176.169 174.600 -0.103 0.000 1.025 110 S CA 1.324 59.427 58.200 -0.162 0.000 0.993 110 S CB -0.616 62.394 63.200 -0.317 0.000 0.808 110 S HN 0.689 nan 8.310 nan 0.000 0.478 111 H N 1.143 120.231 119.070 0.030 0.000 2.423 111 H HA 0.091 3.772 4.556 -1.457 0.000 0.297 111 H C 2.038 177.436 175.328 0.117 0.000 1.075 111 H CA 0.911 57.039 56.048 0.133 0.000 1.342 111 H CB -0.391 29.358 29.762 -0.023 0.000 1.395 111 H HN 0.360 nan 8.280 nan 0.000 0.530 112 L N 0.396 121.712 121.223 0.156 0.000 2.156 112 L HA -0.120 3.345 4.340 -1.457 0.000 0.208 112 L C 2.304 179.227 176.870 0.089 0.000 1.095 112 L CA 0.980 55.881 54.840 0.101 0.000 0.770 112 L CB -0.217 41.880 42.059 0.064 0.000 0.914 112 L HN 0.127 nan 8.230 nan 0.000 0.439 113 K N 0.259 120.698 120.400 0.065 0.000 2.211 113 K HA -0.052 3.394 4.320 -1.457 0.000 0.203 113 K C 2.028 178.656 176.600 0.047 0.000 1.050 113 K CA 1.055 57.364 56.287 0.037 0.000 0.945 113 K CB -0.312 32.190 32.500 0.003 0.000 0.732 113 K HN 0.355 nan 8.250 nan 0.000 0.451 114 G N 0.070 108.934 108.800 0.107 0.000 2.650 114 G HA2 0.039 3.125 3.960 -1.457 0.000 0.214 114 G HA3 0.039 3.125 3.960 -1.457 0.000 0.214 114 G C 0.902 175.894 174.900 0.153 0.000 1.136 114 G CA 0.585 45.751 45.100 0.109 0.000 0.789 114 G HN 0.419 nan 8.290 nan 0.000 0.536 115 G N -1.662 107.242 108.800 0.173 0.000 2.192 115 G HA2 0.191 3.276 3.960 -1.457 0.000 0.193 115 G HA3 0.191 3.276 3.960 -1.457 0.000 0.193 115 G C 0.423 175.417 174.900 0.157 0.000 0.999 115 G CA 0.147 45.330 45.100 0.138 0.000 0.659 115 G HN 1.208 nan 8.290 nan 0.000 0.503 116 A N 0.255 123.184 122.820 0.182 0.000 2.371 116 A HA 0.701 4.147 4.320 -1.457 0.000 0.257 116 A C 1.447 179.036 177.584 0.008 0.000 1.089 116 A CA 0.607 52.666 52.037 0.037 0.000 0.794 116 A CB 0.566 19.441 19.000 -0.208 0.000 1.029 116 A HN 0.104 nan 8.150 nan 0.000 0.488 117 K N 0.895 121.284 120.400 -0.018 0.000 2.044 117 K HA 0.069 3.514 4.320 -1.457 0.000 0.204 117 K C 0.341 176.934 176.600 -0.011 0.000 1.049 117 K CA 1.394 57.678 56.287 -0.004 0.000 0.945 117 K CB -0.159 32.338 32.500 -0.004 0.000 0.724 117 K HN 0.720 nan 8.250 nan 0.000 0.440 118 K N -0.078 120.292 120.400 -0.049 0.000 2.439 118 K HA 0.523 3.968 4.320 -1.457 0.000 0.260 118 K C -1.190 175.351 176.600 -0.099 0.000 1.032 118 K CA -0.817 55.447 56.287 -0.038 0.000 0.882 118 K CB 2.809 35.299 32.500 -0.017 0.000 1.420 118 K HN -0.301 nan 8.250 nan 0.000 0.455 119 V N 1.932 121.810 119.914 -0.059 0.000 2.733 119 V HA 0.435 3.681 4.120 -1.457 0.000 0.306 119 V C -0.971 175.102 176.094 -0.036 0.000 1.084 119 V CA -0.760 61.489 62.300 -0.084 0.000 0.905 119 V CB 1.783 33.602 31.823 -0.008 0.000 1.010 119 V HN 0.592 nan 8.190 nan 0.000 0.424 120 I N 4.825 125.358 120.570 -0.061 0.000 2.355 120 I HA 0.420 3.716 4.170 -1.457 0.000 0.288 120 I C 0.092 176.228 176.117 0.031 0.000 0.999 120 I CA -0.312 60.980 61.300 -0.013 0.000 1.163 120 I CB 1.622 39.592 38.000 -0.050 0.000 1.316 120 I HN 0.493 nan 8.210 nan 0.000 0.454 121 M N 4.860 124.509 119.600 0.081 0.000 2.217 121 M HA 0.065 3.670 4.480 -1.457 0.000 0.352 121 M C 1.033 177.421 176.300 0.147 0.000 1.376 121 M CA 0.082 55.455 55.300 0.122 0.000 1.107 121 M CB 0.768 33.444 32.600 0.127 0.000 1.723 121 M HN 0.661 nan 8.290 nan 0.000 0.461 122 S N 1.880 117.688 115.700 0.181 0.000 2.768 122 S HA 0.556 4.151 4.470 -1.457 0.000 0.246 122 S C 0.033 174.782 174.600 0.248 0.000 1.006 122 S CA -0.186 58.193 58.200 0.298 0.000 1.075 122 S CB -0.312 63.067 63.200 0.299 0.000 0.786 122 S HN 0.758 nan 8.310 nan 0.000 0.468 123 A N 1.396 124.319 122.820 0.171 0.000 2.601 123 A HA 0.779 4.225 4.320 -1.457 0.000 0.291 123 A C -3.205 174.425 177.584 0.076 0.000 1.075 123 A CA -1.679 50.402 52.037 0.074 0.000 0.671 123 A CB 0.624 19.646 19.000 0.037 0.000 1.277 123 A HN 0.271 nan 8.150 nan 0.000 0.417 124 P HA 0.315 nan 4.420 nan 0.000 0.268 124 P C -2.652 174.666 177.300 0.031 0.000 1.205 124 P CA -0.659 62.460 63.100 0.031 0.000 0.771 124 P CB -0.115 31.588 31.700 0.007 0.000 0.858 125 P HA 0.255 nan 4.420 nan 0.000 0.276 125 P C 0.186 177.498 177.300 0.021 0.000 1.244 125 P CA -0.332 62.789 63.100 0.036 0.000 0.801 125 P CB 1.155 32.876 31.700 0.036 0.000 1.006 126 K N 0.045 120.460 120.400 0.025 0.000 2.404 126 K HA 0.069 3.514 4.320 -1.457 0.000 0.194 126 K C 0.625 177.233 176.600 0.014 0.000 1.023 126 K CA 0.327 56.622 56.287 0.014 0.000 1.094 126 K CB 0.113 32.621 32.500 0.014 0.000 0.841 126 K HN 0.596 nan 8.250 nan 0.000 0.523 127 D N -0.670 119.742 120.400 0.020 0.000 2.784 127 D HA -0.046 3.719 4.640 -1.457 0.000 0.256 127 D C -0.065 176.243 176.300 0.013 0.000 1.129 127 D CA -0.541 53.470 54.000 0.018 0.000 1.102 127 D CB -0.005 40.811 40.800 0.027 0.000 1.330 127 D HN -0.100 nan 8.370 nan 0.000 0.626 128 D N -0.677 119.730 120.400 0.012 0.000 2.413 128 D HA 0.030 3.795 4.640 -1.457 0.000 0.237 128 D C -0.242 176.062 176.300 0.007 0.000 1.171 128 D CA -0.195 53.808 54.000 0.005 0.000 0.839 128 D CB -1.017 39.786 40.800 0.005 0.000 0.950 128 D HN 0.124 nan 8.370 nan 0.000 0.499 129 T N 3.328 117.892 114.554 0.015 0.000 2.888 129 T HA 0.173 3.649 4.350 -1.457 0.000 0.301 129 T C -2.256 172.440 174.700 -0.006 0.000 1.001 129 T CA -0.836 61.279 62.100 0.026 0.000 1.147 129 T CB 1.079 69.976 68.868 0.048 0.000 0.931 129 T HN 0.202 nan 8.240 nan 0.000 0.541 130 P HA 0.200 nan 4.420 nan 0.000 0.264 130 P C -0.645 176.522 177.300 -0.221 0.000 1.193 130 P CA 0.071 63.097 63.100 -0.123 0.000 0.763 130 P CB 0.359 32.049 31.700 -0.017 0.000 0.810 131 I N 3.899 124.238 120.570 -0.385 0.000 2.441 131 I HA 0.340 3.636 4.170 -1.457 0.000 0.295 131 I C -0.274 175.506 176.117 -0.561 0.000 0.994 131 I CA -0.806 60.316 61.300 -0.298 0.000 1.144 131 I CB 1.065 38.979 38.000 -0.143 0.000 1.314 131 I HN 0.263 nan 8.210 nan 0.000 0.445 132 Y N 4.346 124.669 120.300 0.039 0.000 2.462 132 Y HA 0.600 4.275 4.550 -1.459 0.000 0.346 132 Y C -0.406 175.492 175.900 -0.004 0.000 0.976 132 Y CA -0.971 57.147 58.100 0.030 0.000 1.044 132 Y CB 2.142 40.622 38.460 0.034 0.000 1.230 132 Y HN 0.101 nan 8.280 nan 0.000 0.455 133 V N 4.806 124.812 119.914 0.153 0.000 2.444 133 V HA 0.306 3.552 4.120 -1.457 0.000 0.294 133 V C -0.296 175.803 176.094 0.008 0.000 1.022 133 V CA -1.072 61.257 62.300 0.048 0.000 0.850 133 V CB 1.433 33.274 31.823 0.031 0.000 0.992 133 V HN 0.687 nan 8.190 nan 0.000 0.426 134 M N 3.478 122.998 119.600 -0.134 0.000 2.252 134 M HA 0.264 3.870 4.480 -1.457 0.000 0.348 134 M C 1.429 177.599 176.300 -0.217 0.000 1.334 134 M CA 1.266 56.348 55.300 -0.363 0.000 1.071 134 M CB -0.428 31.907 32.600 -0.440 0.000 1.763 134 M HN 1.077 nan 8.290 nan 0.000 0.452 135 G N 2.633 111.334 108.800 -0.166 0.000 2.241 135 G HA2 -0.240 2.846 3.960 -1.457 0.000 0.244 135 G HA3 -0.240 2.846 3.960 -1.457 0.000 0.244 135 G C 0.546 175.515 174.900 0.115 0.000 0.998 135 G CA 0.337 45.452 45.100 0.025 0.000 0.621 135 G HN 0.559 nan 8.290 nan 0.000 0.519 136 I N 1.033 121.685 120.570 0.137 0.000 3.523 136 I HA 0.271 3.566 4.170 -1.457 0.000 0.244 136 I C 1.686 177.886 176.117 0.139 0.000 1.110 136 I CA 1.474 62.839 61.300 0.108 0.000 1.517 136 I CB -0.134 37.904 38.000 0.064 0.000 1.505 136 I HN 0.338 nan 8.210 nan 0.000 0.460 137 N N -0.457 118.351 118.700 0.181 0.000 2.194 137 N HA -0.017 3.848 4.740 -1.457 0.000 0.231 137 N C 1.191 176.853 175.510 0.252 0.000 1.247 137 N CA 0.146 53.315 53.050 0.199 0.000 0.884 137 N CB -0.822 37.784 38.487 0.198 0.000 1.146 137 N HN 0.532 nan 8.380 nan 0.000 0.516 138 H N -0.612 118.475 119.070 0.028 0.000 2.421 138 H HA 0.039 3.720 4.556 -1.457 0.000 0.298 138 H C 0.996 176.194 175.328 -0.218 0.000 1.087 138 H CA 1.570 57.497 56.048 -0.202 0.000 1.330 138 H CB -0.557 28.929 29.762 -0.460 0.000 1.388 138 H HN 0.322 nan 8.280 nan 0.000 0.526 139 H N 0.150 118.822 119.070 -0.664 0.000 2.521 139 H HA -0.031 3.650 4.556 -1.458 0.000 0.286 139 H C 1.701 176.999 175.328 -0.050 0.000 1.034 139 H CA 1.076 56.929 56.048 -0.325 0.000 1.278 139 H CB 0.200 29.750 29.762 -0.352 0.000 1.386 139 H HN 0.549 nan 8.280 nan 0.000 0.567 140 Q N -0.357 119.506 119.800 0.106 0.000 2.435 140 Q HA -0.064 3.401 4.340 -1.457 0.000 0.207 140 Q C -0.048 176.040 176.000 0.147 0.000 0.956 140 Q CA 0.123 56.015 55.803 0.148 0.000 0.917 140 Q CB 0.147 29.011 28.738 0.209 0.000 0.997 140 Q HN 0.493 nan 8.270 nan 0.000 0.497 141 Y N 2.842 123.067 120.300 -0.124 0.000 2.702 141 Y HA -0.045 3.630 4.550 -1.457 0.000 0.336 141 Y C -0.210 175.633 175.900 -0.095 0.000 1.235 141 Y CA -0.291 57.644 58.100 -0.275 0.000 1.492 141 Y CB 0.462 38.548 38.460 -0.623 0.000 1.308 141 Y HN 0.101 nan 8.280 nan 0.000 0.589 142 D N 2.526 122.339 120.400 -0.977 0.000 2.671 142 D HA 0.107 3.873 4.640 -1.457 0.000 0.232 142 D C 0.511 176.110 176.300 -1.169 0.000 1.114 142 D CA -0.489 53.018 54.000 -0.821 0.000 0.858 142 D CB 1.489 42.078 40.800 -0.351 0.000 1.544 142 D HN 0.599 nan 8.370 nan 0.000 0.471 143 T N 0.496 114.720 114.554 -0.550 0.000 2.760 143 T HA -0.286 3.190 4.350 -1.457 0.000 0.269 143 T C 1.611 176.216 174.700 -0.157 0.000 1.047 143 T CA 2.444 64.420 62.100 -0.206 0.000 1.139 143 T CB -0.366 68.473 68.868 -0.049 0.000 0.855 143 T HN 0.568 nan 8.240 nan 0.000 0.471 144 K N 0.707 120.992 120.400 -0.191 0.000 2.090 144 K HA -0.204 3.242 4.320 -1.457 0.000 0.218 144 K C 0.836 177.407 176.600 -0.049 0.000 1.055 144 K CA 1.713 57.939 56.287 -0.103 0.000 0.941 144 K CB -0.302 32.134 32.500 -0.107 0.000 0.722 144 K HN 0.644 nan 8.250 nan 0.000 0.458 145 Q N 1.082 120.841 119.800 -0.069 0.000 2.307 145 Q HA 0.116 3.582 4.340 -1.457 0.000 0.259 145 Q C 0.634 176.744 176.000 0.182 0.000 0.998 145 Q CA -0.232 55.614 55.803 0.071 0.000 0.923 145 Q CB 0.921 29.735 28.738 0.127 0.000 1.196 145 Q HN 0.317 nan 8.270 nan 0.000 0.416 146 L N 2.240 123.539 121.223 0.127 0.000 2.446 146 L HA 0.249 3.715 4.340 -1.457 0.000 0.219 146 L C 0.438 177.374 176.870 0.109 0.000 1.116 146 L CA 0.408 55.317 54.840 0.114 0.000 0.844 146 L CB 0.117 42.217 42.059 0.069 0.000 0.970 146 L HN 0.649 nan 8.230 nan 0.000 0.457 147 I N 0.939 121.586 120.570 0.128 0.000 2.447 147 I HA 0.362 3.657 4.170 -1.457 0.000 0.287 147 I C -0.519 175.688 176.117 0.149 0.000 1.023 147 I CA -0.691 60.677 61.300 0.114 0.000 1.083 147 I CB 2.103 40.162 38.000 0.099 0.000 1.245 147 I HN -0.252 nan 8.210 nan 0.000 0.434 148 V N 1.843 121.842 119.914 0.142 0.000 3.167 148 V HA 0.760 4.005 4.120 -1.457 0.000 0.310 148 V C -0.619 175.549 176.094 0.123 0.000 1.207 148 V CA -0.664 61.744 62.300 0.180 0.000 1.059 148 V CB 1.990 33.996 31.823 0.306 0.000 1.079 148 V HN 0.666 nan 8.190 nan 0.000 0.446 149 S N 0.193 115.963 115.700 0.116 0.000 2.513 149 S HA 0.482 4.078 4.470 -1.457 0.000 0.299 149 S C 0.071 174.734 174.600 0.104 0.000 1.087 149 S CA -0.409 57.848 58.200 0.096 0.000 1.012 149 S CB 1.401 64.641 63.200 0.068 0.000 1.044 149 S HN 0.997 nan 8.310 nan 0.000 0.485 150 N N 2.940 121.707 118.700 0.111 0.000 2.313 150 N HA 0.420 4.285 4.740 -1.457 0.000 0.207 150 N C 0.519 176.140 175.510 0.185 0.000 1.141 150 N CA 0.795 53.891 53.050 0.078 0.000 0.830 150 N CB -0.248 38.181 38.487 -0.096 0.000 1.008 150 N HN 0.993 nan 8.380 nan 0.000 0.481 151 A N -0.821 122.100 122.820 0.168 0.000 6.088 151 A HA -0.172 3.274 4.320 -1.457 0.000 0.261 151 A C 0.320 178.027 177.584 0.204 0.000 2.138 151 A CA 0.589 52.714 52.037 0.146 0.000 0.708 151 A CB -2.073 16.987 19.000 0.101 0.000 1.068 151 A HN 0.789 nan 8.150 nan 0.000 0.364 152 S N -1.382 114.374 115.700 0.093 0.000 2.722 152 S HA 0.520 4.115 4.470 -1.457 0.000 0.292 152 S C 1.504 176.095 174.600 -0.016 0.000 1.135 152 S CA 0.181 58.346 58.200 -0.058 0.000 1.003 152 S CB 0.878 64.043 63.200 -0.058 0.000 1.067 152 S HN 2.369 nan 8.310 nan 0.000 0.546 153 C N 0.170 119.361 119.300 -0.182 0.000 2.398 153 C HA -0.073 3.512 4.460 -1.457 0.000 0.276 153 C C 2.583 177.513 174.990 -0.101 0.000 1.222 153 C CA 1.399 60.455 59.018 0.063 0.000 1.746 153 C CB -2.393 25.488 27.740 0.236 0.000 2.039 153 C HN 0.912 nan 8.230 nan 0.000 0.470 154 T N 1.320 115.818 114.554 -0.094 0.000 2.720 154 T HA -0.151 3.325 4.350 -1.457 0.000 0.268 154 T C 1.843 176.393 174.700 -0.250 0.000 1.037 154 T CA 2.482 64.409 62.100 -0.288 0.000 1.144 154 T CB -0.755 68.120 68.868 0.012 0.000 0.864 154 T HN 0.729 nan 8.240 nan 0.000 0.444 155 T N 2.408 116.899 114.554 -0.105 0.000 2.788 155 T HA -0.070 3.405 4.350 -1.457 0.000 0.268 155 T C 1.944 176.606 174.700 -0.064 0.000 1.044 155 T CA 0.816 62.877 62.100 -0.063 0.000 1.139 155 T CB -0.324 68.537 68.868 -0.012 0.000 0.867 155 T HN 0.422 nan 8.240 nan 0.000 0.454 156 N N 0.402 119.079 118.700 -0.039 0.000 2.309 156 N HA -0.080 3.786 4.740 -1.457 0.000 0.182 156 N C 2.097 177.548 175.510 -0.098 0.000 1.018 156 N CA 0.733 53.768 53.050 -0.025 0.000 0.876 156 N CB -0.266 38.263 38.487 0.070 0.000 0.972 156 N HN 0.382 nan 8.380 nan 0.000 0.434 157 C N 0.469 119.617 119.300 -0.253 0.000 2.518 157 C HA 0.058 3.643 4.460 -1.457 0.000 0.279 157 C C 2.694 177.588 174.990 -0.159 0.000 1.279 157 C CA 0.127 58.967 59.018 -0.297 0.000 1.703 157 C CB -1.048 26.228 27.740 -0.774 0.000 2.072 157 C HN 0.313 nan 8.230 nan 0.000 0.487 158 L N 1.850 122.976 121.223 -0.161 0.000 2.027 158 L HA 0.095 3.561 4.340 -1.457 0.000 0.206 158 L C 2.731 179.574 176.870 -0.045 0.000 1.074 158 L CA 2.425 57.217 54.840 -0.080 0.000 0.745 158 L CB -0.929 41.088 42.059 -0.069 0.000 0.898 158 L HN 0.393 nan 8.230 nan 0.000 0.433 159 A N 0.013 122.807 122.820 -0.043 0.000 1.917 159 A HA -0.151 3.294 4.320 -1.457 0.000 0.219 159 A C -0.047 177.528 177.584 -0.014 0.000 1.182 159 A CA 2.113 54.137 52.037 -0.021 0.000 0.633 159 A CB -2.097 16.895 19.000 -0.013 0.000 0.819 159 A HN 0.434 nan 8.150 nan 0.000 0.448 160 P HA -0.111 nan 4.420 nan 0.000 0.216 160 P C 1.664 178.955 177.300 -0.016 0.000 1.153 160 P CA 0.761 63.855 63.100 -0.011 0.000 0.848 160 P CB -0.099 31.598 31.700 -0.005 0.000 0.787 161 L N 0.094 121.309 121.223 -0.012 0.000 1.994 161 L HA -0.122 3.343 4.340 -1.457 0.000 0.208 161 L C 2.326 179.180 176.870 -0.028 0.000 1.071 161 L CA 2.303 57.132 54.840 -0.019 0.000 0.745 161 L CB -1.607 40.462 42.059 0.015 0.000 0.892 161 L HN -0.103 nan 8.230 nan 0.000 0.431 162 A N -0.702 122.109 122.820 -0.015 0.000 1.933 162 A HA -0.273 3.172 4.320 -1.457 0.000 0.218 162 A C 2.456 180.033 177.584 -0.012 0.000 1.175 162 A CA 2.021 54.053 52.037 -0.009 0.000 0.628 162 A CB -0.698 18.299 19.000 -0.004 0.000 0.814 162 A HN 0.532 nan 8.150 nan 0.000 0.444 163 K N -0.205 120.186 120.400 -0.015 0.000 2.032 163 K HA -0.129 3.316 4.320 -1.457 0.000 0.209 163 K C 1.846 178.425 176.600 -0.034 0.000 1.048 163 K CA 1.890 58.166 56.287 -0.017 0.000 0.927 163 K CB -0.311 32.183 32.500 -0.011 0.000 0.712 163 K HN 0.255 nan 8.250 nan 0.000 0.441 164 V N 1.786 121.673 119.914 -0.046 0.000 2.307 164 V HA -0.247 2.999 4.120 -1.457 0.000 0.245 164 V C 2.424 178.474 176.094 -0.073 0.000 1.045 164 V CA 1.260 63.515 62.300 -0.074 0.000 1.024 164 V CB -0.336 31.433 31.823 -0.089 0.000 0.651 164 V HN 0.320 nan 8.190 nan 0.000 0.449 165 I N 0.806 121.357 120.570 -0.030 0.000 2.202 165 I HA -0.203 3.093 4.170 -1.457 0.000 0.242 165 I C 2.362 178.514 176.117 0.057 0.000 1.091 165 I CA 1.923 63.256 61.300 0.056 0.000 1.368 165 I CB -1.721 36.291 38.000 0.019 0.000 1.058 165 I HN 0.430 nan 8.210 nan 0.000 0.410 166 N N 1.238 119.947 118.700 0.016 0.000 2.104 166 N HA -0.216 3.649 4.740 -1.457 0.000 0.190 166 N C 1.452 176.946 175.510 -0.026 0.000 1.024 166 N CA 1.703 54.760 53.050 0.012 0.000 0.853 166 N CB -0.022 38.469 38.487 0.006 0.000 1.008 166 N HN 0.196 nan 8.380 nan 0.000 0.424 167 D N -0.673 119.690 120.400 -0.062 0.000 2.117 167 D HA -0.142 3.623 4.640 -1.457 0.000 0.197 167 D C 1.987 178.187 176.300 -0.167 0.000 0.987 167 D CA 0.925 54.868 54.000 -0.095 0.000 0.829 167 D CB -0.117 40.624 40.800 -0.098 0.000 0.961 167 D HN 0.255 nan 8.370 nan 0.000 0.460 168 R N -0.703 119.627 120.500 -0.283 0.000 2.090 168 R HA 0.076 3.541 4.340 -1.457 0.000 0.219 168 R C 1.506 177.416 176.300 -0.649 0.000 1.100 168 R CA 1.080 56.835 56.100 -0.574 0.000 0.991 168 R CB -0.341 29.401 30.300 -0.930 0.000 0.893 168 R HN 0.137 nan 8.270 nan 0.000 0.443 169 F N -0.904 119.008 119.950 -0.063 0.000 2.712 169 F HA 0.489 4.139 4.527 -1.463 0.000 0.297 169 F C 0.679 176.468 175.800 -0.017 0.000 1.114 169 F CA 0.251 58.224 58.000 -0.045 0.000 1.305 169 F CB 0.378 39.329 39.000 -0.082 0.000 1.086 169 F HN 0.196 nan 8.300 nan 0.000 0.599 170 G N 2.239 111.112 108.800 0.122 0.000 3.285 170 G HA2 -0.204 2.882 3.960 -1.457 0.000 0.685 170 G HA3 -0.204 2.882 3.960 -1.457 0.000 0.685 170 G C -0.730 174.233 174.900 0.104 0.000 0.938 170 G CA -0.842 44.309 45.100 0.085 0.000 0.778 170 G HN 0.184 nan 8.290 nan 0.000 0.515 171 I N 2.870 123.485 120.570 0.076 0.000 2.331 171 I HA 0.236 3.532 4.170 -1.457 0.000 0.292 171 I C 1.609 177.770 176.117 0.073 0.000 0.998 171 I CA -0.988 60.358 61.300 0.078 0.000 1.267 171 I CB 1.451 39.485 38.000 0.058 0.000 1.386 171 I HN 0.330 nan 8.210 nan 0.000 0.476 172 V N 5.193 125.161 119.914 0.090 0.000 2.300 172 V HA -0.023 3.223 4.120 -1.457 0.000 0.241 172 V C 0.578 176.716 176.094 0.074 0.000 1.034 172 V CA 1.193 63.541 62.300 0.080 0.000 1.021 172 V CB -0.444 31.434 31.823 0.092 0.000 0.662 172 V HN 0.892 nan 8.190 nan 0.000 0.458 173 E N -0.822 119.434 120.200 0.093 0.000 2.390 173 E HA 0.649 4.125 4.350 -1.457 0.000 0.277 173 E C -0.641 176.014 176.600 0.091 0.000 0.939 173 E CA -0.728 55.723 56.400 0.085 0.000 0.769 173 E CB 2.312 32.066 29.700 0.091 0.000 1.251 173 E HN 0.200 nan 8.360 nan 0.000 0.450 174 G N 1.349 110.189 108.800 0.067 0.000 2.753 174 G HA2 0.566 3.652 3.960 -1.457 0.000 0.297 174 G HA3 0.566 3.652 3.960 -1.457 0.000 0.297 174 G C -1.428 173.496 174.900 0.040 0.000 1.430 174 G CA -0.702 44.428 45.100 0.050 0.000 1.040 174 G HN 0.350 nan 8.290 nan 0.000 0.530 175 L N 2.185 123.428 121.223 0.034 0.000 2.381 175 L HA 0.718 4.183 4.340 -1.457 0.000 0.268 175 L C -0.232 176.648 176.870 0.017 0.000 0.997 175 L CA -0.895 53.963 54.840 0.029 0.000 0.818 175 L CB 2.550 44.637 42.059 0.046 0.000 1.310 175 L HN 0.457 nan 8.230 nan 0.000 0.416 176 M N 2.104 121.715 119.600 0.017 0.000 2.327 176 M HA 0.472 4.077 4.480 -1.457 0.000 0.298 176 M C -1.514 174.806 176.300 0.032 0.000 1.065 176 M CA -0.143 55.168 55.300 0.018 0.000 0.916 176 M CB 2.230 34.836 32.600 0.010 0.000 1.630 176 M HN 0.506 nan 8.290 nan 0.000 0.442 177 T N 2.586 117.173 114.554 0.055 0.000 2.797 177 T HA 0.404 3.880 4.350 -1.457 0.000 0.279 177 T C -0.575 174.185 174.700 0.101 0.000 0.991 177 T CA -0.250 61.912 62.100 0.102 0.000 0.979 177 T CB 1.433 70.416 68.868 0.192 0.000 0.943 177 T HN 0.689 nan 8.240 nan 0.000 0.444 178 T N 2.832 117.461 114.554 0.124 0.000 2.779 178 T HA 0.492 3.967 4.350 -1.457 0.000 0.280 178 T C -0.444 174.379 174.700 0.205 0.000 0.987 178 T CA -0.584 61.615 62.100 0.166 0.000 0.966 178 T CB 0.372 69.387 68.868 0.245 0.000 0.933 178 T HN 0.322 nan 8.240 nan 0.000 0.442 179 V N 7.322 127.325 119.914 0.149 0.000 2.368 179 V HA 0.331 3.577 4.120 -1.457 0.000 0.266 179 V C 0.362 176.519 176.094 0.105 0.000 1.045 179 V CA -0.721 61.671 62.300 0.153 0.000 0.899 179 V CB 0.327 32.192 31.823 0.070 0.000 1.006 179 V HN 0.802 nan 8.190 nan 0.000 0.470 180 H N 3.516 122.629 119.070 0.072 0.000 2.469 180 H HA 0.664 4.348 4.556 -1.454 0.000 0.342 180 H C 0.159 175.503 175.328 0.027 0.000 1.115 180 H CA -0.184 55.883 56.048 0.030 0.000 1.204 180 H CB 2.078 31.872 29.762 0.054 0.000 1.492 180 H HN 0.755 nan 8.280 nan 0.000 0.499 181 A N 3.521 126.280 122.820 -0.102 0.000 2.429 181 A HA 0.155 3.600 4.320 -1.457 0.000 0.242 181 A C 0.415 178.123 177.584 0.207 0.000 1.088 181 A CA -0.148 51.906 52.037 0.029 0.000 0.784 181 A CB 0.090 19.049 19.000 -0.069 0.000 1.038 181 A HN 0.740 nan 8.150 nan 0.000 0.501 182 S N -0.067 115.709 115.700 0.127 0.000 2.572 182 S HA 0.456 4.051 4.470 -1.457 0.000 0.279 182 S C 0.663 175.336 174.600 0.122 0.000 1.341 182 S CA 0.427 58.697 58.200 0.116 0.000 1.043 182 S CB 0.303 63.546 63.200 0.072 0.000 0.887 182 S HN 1.056 nan 8.310 nan 0.000 0.516 183 T N -1.271 113.337 114.554 0.090 0.000 2.887 183 T HA 0.700 4.176 4.350 -1.457 0.000 0.292 183 T C 0.778 175.502 174.700 0.041 0.000 1.087 183 T CA -0.455 61.687 62.100 0.070 0.000 1.009 183 T CB 1.450 70.345 68.868 0.044 0.000 1.203 183 T HN 0.427 nan 8.240 nan 0.000 0.518 184 A N 0.556 123.397 122.820 0.034 0.000 2.168 184 A HA 0.024 3.470 4.320 -1.457 0.000 0.215 184 A C 1.857 179.444 177.584 0.004 0.000 1.152 184 A CA 1.172 53.221 52.037 0.021 0.000 0.716 184 A CB -1.367 17.645 19.000 0.021 0.000 0.794 184 A HN 0.976 nan 8.150 nan 0.000 0.465 185 N N -1.002 117.698 118.700 -0.000 0.000 2.494 185 N HA -0.062 3.803 4.740 -1.457 0.000 0.182 185 N C 0.763 176.273 175.510 0.000 0.000 1.076 185 N CA 0.085 53.131 53.050 -0.008 0.000 0.908 185 N CB -0.094 38.383 38.487 -0.017 0.000 0.967 185 N HN 0.591 nan 8.380 nan 0.000 0.449 186 Q N 0.378 120.183 119.800 0.009 0.000 2.318 186 Q HA 0.405 3.871 4.340 -1.457 0.000 0.222 186 Q C -0.647 175.361 176.000 0.014 0.000 1.003 186 Q CA -0.330 55.483 55.803 0.017 0.000 0.936 186 Q CB 1.633 30.387 28.738 0.027 0.000 1.204 186 Q HN 0.228 nan 8.270 nan 0.000 0.524 187 L N 0.318 121.551 121.223 0.016 0.000 2.354 187 L HA 0.286 3.751 4.340 -1.457 0.000 0.269 187 L C 0.798 177.676 176.870 0.013 0.000 1.005 187 L CA -0.535 54.311 54.840 0.010 0.000 0.819 187 L CB 1.801 43.863 42.059 0.005 0.000 1.311 187 L HN 0.503 nan 8.230 nan 0.000 0.423 188 V N 1.879 121.799 119.914 0.010 0.000 2.407 188 V HA -0.069 3.177 4.120 -1.457 0.000 0.245 188 V C 0.533 176.633 176.094 0.009 0.000 1.041 188 V CA 1.112 63.419 62.300 0.012 0.000 1.040 188 V CB 0.434 32.264 31.823 0.011 0.000 0.671 188 V HN 0.609 nan 8.190 nan 0.000 0.455 189 V N -2.739 117.178 119.914 0.004 0.000 3.019 189 V HA 0.577 3.823 4.120 -1.457 0.000 0.317 189 V C -0.773 175.319 176.094 -0.003 0.000 1.094 189 V CA -1.226 61.075 62.300 0.001 0.000 1.000 189 V CB 1.657 33.478 31.823 -0.003 0.000 1.060 189 V HN 0.153 nan 8.190 nan 0.000 0.443 190 D N 2.002 122.399 120.400 -0.006 0.000 2.487 190 D HA 0.513 4.279 4.640 -1.457 0.000 0.243 190 D C 0.363 176.647 176.300 -0.026 0.000 1.154 190 D CA 1.678 55.670 54.000 -0.013 0.000 0.876 190 D CB 0.988 41.778 40.800 -0.017 0.000 1.161 190 D HN 1.203 nan 8.370 nan 0.000 0.478 191 G N 1.798 110.578 108.800 -0.032 0.000 2.600 191 G HA2 0.488 3.574 3.960 -1.457 0.000 0.293 191 G HA3 0.488 3.574 3.960 -1.457 0.000 0.293 191 G C -3.045 171.819 174.900 -0.061 0.000 1.408 191 G CA -0.999 44.073 45.100 -0.047 0.000 0.782 191 G HN 0.220 nan 8.290 nan 0.000 0.482 192 P HA 0.266 nan 4.420 nan 0.000 0.276 192 P C 0.540 177.823 177.300 -0.029 0.000 1.253 192 P CA -0.044 63.004 63.100 -0.085 0.000 0.766 192 P CB 1.163 32.811 31.700 -0.086 0.000 0.845 193 S N 2.906 118.611 115.700 0.009 0.000 2.573 193 S HA 0.047 3.643 4.470 -1.457 0.000 0.277 193 S C 0.375 175.002 174.600 0.045 0.000 1.346 193 S CA -0.687 57.544 58.200 0.051 0.000 1.034 193 S CB 0.486 63.761 63.200 0.125 0.000 0.879 193 S HN 0.472 nan 8.310 nan 0.000 0.528 194 K N 0.990 121.407 120.400 0.028 0.000 2.453 194 K HA 0.233 3.679 4.320 -1.457 0.000 0.280 194 K C 1.298 177.918 176.600 0.033 0.000 1.045 194 K CA 0.902 57.198 56.287 0.015 0.000 1.059 194 K CB -0.785 31.712 32.500 -0.005 0.000 0.901 194 K HN 1.193 nan 8.250 nan 0.000 0.475 195 G N 3.308 112.127 108.800 0.030 0.000 2.296 195 G HA2 -0.285 2.800 3.960 -1.457 0.000 0.282 195 G HA3 -0.285 2.800 3.960 -1.457 0.000 0.282 195 G C 0.783 175.731 174.900 0.079 0.000 1.014 195 G CA 0.667 45.791 45.100 0.041 0.000 0.812 195 G HN 1.432 nan 8.290 nan 0.000 0.508 196 G N -1.120 107.753 108.800 0.122 0.000 2.196 196 G HA2 -0.245 2.841 3.960 -1.457 0.000 0.268 196 G HA3 -0.245 2.841 3.960 -1.457 0.000 0.268 196 G C 0.505 175.572 174.900 0.279 0.000 0.975 196 G CA 1.598 46.851 45.100 0.256 0.000 0.648 196 G HN 1.945 nan 8.290 nan 0.000 0.538 197 K N 0.046 120.531 120.400 0.142 0.000 2.174 197 K HA 0.544 3.989 4.320 -1.457 0.000 0.275 197 K C 0.293 176.944 176.600 0.084 0.000 1.015 197 K CA -0.113 56.209 56.287 0.058 0.000 0.933 197 K CB 1.123 33.631 32.500 0.015 0.000 1.025 197 K HN 0.046 nan 8.250 nan 0.000 0.463 198 D N 2.365 122.763 120.400 -0.003 0.000 2.927 198 D HA -0.150 3.616 4.640 -1.457 0.000 0.236 198 D C -0.301 176.101 176.300 0.170 0.000 1.163 198 D CA 0.305 54.316 54.000 0.020 0.000 0.801 198 D CB -0.531 40.274 40.800 0.007 0.000 0.975 198 D HN 0.688 nan 8.370 nan 0.000 0.413 199 W N 1.706 122.996 121.300 -0.017 0.000 2.321 199 W HA -0.116 3.669 4.660 -1.458 0.000 0.306 199 W C 2.453 178.967 176.519 -0.009 0.000 1.217 199 W CA 1.175 58.513 57.345 -0.011 0.000 1.257 199 W CB -0.943 28.512 29.460 -0.008 0.000 1.145 199 W HN 0.395 nan 8.180 nan 0.000 0.509 200 R N 0.128 120.765 120.500 0.229 0.000 2.103 200 R HA -0.141 3.324 4.340 -1.457 0.000 0.242 200 R C 2.396 178.750 176.300 0.089 0.000 1.142 200 R CA 2.009 58.188 56.100 0.131 0.000 0.960 200 R CB -1.005 29.345 30.300 0.082 0.000 0.858 200 R HN 0.078 nan 8.270 nan 0.000 0.439 201 A N 0.429 123.293 122.820 0.073 0.000 2.076 201 A HA -0.102 3.343 4.320 -1.457 0.000 0.220 201 A C 2.181 179.793 177.584 0.047 0.000 1.160 201 A CA 1.681 53.747 52.037 0.047 0.000 0.653 201 A CB -0.838 18.179 19.000 0.029 0.000 0.801 201 A HN 0.498 nan 8.150 nan 0.000 0.455 202 G N -1.063 107.773 108.800 0.060 0.000 2.744 202 G HA2 0.050 3.136 3.960 -1.457 0.000 0.211 202 G HA3 0.050 3.136 3.960 -1.457 0.000 0.211 202 G C 0.786 175.699 174.900 0.023 0.000 1.143 202 G CA -0.352 44.768 45.100 0.034 0.000 0.788 202 G HN 0.297 nan 8.290 nan 0.000 0.534 203 R N -0.067 120.455 120.500 0.037 0.000 2.490 203 R HA 0.150 3.616 4.340 -1.457 0.000 0.278 203 R C 0.220 176.537 176.300 0.028 0.000 1.069 203 R CA -0.958 55.161 56.100 0.031 0.000 1.080 203 R CB 0.425 30.753 30.300 0.046 0.000 1.030 203 R HN 0.071 nan 8.270 nan 0.000 0.491 204 C N 2.631 121.944 119.300 0.021 0.000 2.255 204 C HA -0.019 3.566 4.460 -1.457 0.000 0.401 204 C C 1.900 176.906 174.990 0.028 0.000 1.529 204 C CA 0.251 59.281 59.018 0.020 0.000 1.418 204 C CB -1.409 26.341 27.740 0.016 0.000 2.522 204 C HN 0.806 nan 8.230 nan 0.000 0.616 205 A N 5.014 127.851 122.820 0.028 0.000 2.014 205 A HA 0.036 3.482 4.320 -1.457 0.000 0.218 205 A C 1.820 179.424 177.584 0.033 0.000 1.163 205 A CA 1.159 53.217 52.037 0.035 0.000 0.652 205 A CB -0.263 18.758 19.000 0.034 0.000 0.808 205 A HN 0.860 nan 8.150 nan 0.000 0.449 206 L N 0.150 121.388 121.223 0.026 0.000 2.217 206 L HA -0.042 3.424 4.340 -1.457 0.000 0.211 206 L C 2.210 179.093 176.870 0.022 0.000 1.107 206 L CA 1.962 56.815 54.840 0.022 0.000 0.783 206 L CB -0.145 41.923 42.059 0.016 0.000 0.919 206 L HN 0.493 nan 8.230 nan 0.000 0.442 207 S N -3.057 112.657 115.700 0.023 0.000 2.730 207 S HA 0.307 3.902 4.470 -1.457 0.000 0.244 207 S C 0.371 174.987 174.600 0.026 0.000 1.022 207 S CA -0.635 57.578 58.200 0.020 0.000 1.014 207 S CB -0.066 63.144 63.200 0.016 0.000 0.963 207 S HN 0.177 nan 8.310 nan 0.000 0.540 208 N N 1.423 120.144 118.700 0.035 0.000 2.238 208 N HA 0.513 4.379 4.740 -1.457 0.000 0.302 208 N C -1.318 174.228 175.510 0.060 0.000 1.072 208 N CA -0.454 52.623 53.050 0.045 0.000 0.792 208 N CB 1.897 40.414 38.487 0.050 0.000 1.425 208 N HN 0.252 nan 8.380 nan 0.000 0.478 209 I N 2.505 123.114 120.570 0.066 0.000 2.371 209 I HA 0.343 3.639 4.170 -1.457 0.000 0.290 209 I C 0.103 176.309 176.117 0.149 0.000 1.028 209 I CA -0.163 61.198 61.300 0.102 0.000 1.345 209 I CB 0.615 38.648 38.000 0.055 0.000 1.407 209 I HN 0.248 nan 8.210 nan 0.000 0.501 210 I N 8.359 129.038 120.570 0.182 0.000 2.439 210 I HA 0.329 3.624 4.170 -1.457 0.000 0.283 210 I C -2.429 173.773 176.117 0.142 0.000 1.023 210 I CA -2.071 59.313 61.300 0.141 0.000 1.100 210 I CB 1.758 39.812 38.000 0.090 0.000 1.238 210 I HN 0.239 nan 8.210 nan 0.000 0.445 211 P HA 0.304 nan 4.420 nan 0.000 0.271 211 P C -0.892 176.328 177.300 -0.133 0.000 1.218 211 P CA -0.174 62.853 63.100 -0.121 0.000 0.780 211 P CB 1.013 32.666 31.700 -0.078 0.000 0.901 212 A N 1.695 124.379 122.820 -0.227 0.000 2.574 212 A HA 0.589 4.035 4.320 -1.457 0.000 0.297 212 A C -0.502 176.979 177.584 -0.170 0.000 1.062 212 A CA -0.455 51.491 52.037 -0.151 0.000 0.686 212 A CB 0.943 19.874 19.000 -0.114 0.000 1.285 212 A HN 0.347 nan 8.150 nan 0.000 0.403 213 S N 0.393 116.017 115.700 -0.127 0.000 2.592 213 S HA 0.674 4.269 4.470 -1.457 0.000 0.271 213 S C 0.195 174.735 174.600 -0.099 0.000 1.326 213 S CA 0.132 58.265 58.200 -0.112 0.000 1.024 213 S CB 1.129 64.274 63.200 -0.093 0.000 0.921 213 S HN 1.124 nan 8.310 nan 0.000 0.527 214 T N 0.050 114.553 114.554 -0.084 0.000 2.993 214 T HA 0.537 4.012 4.350 -1.457 0.000 0.312 214 T C 0.672 175.341 174.700 -0.051 0.000 1.115 214 T CA -0.383 61.676 62.100 -0.067 0.000 1.027 214 T CB 1.112 69.945 68.868 -0.058 0.000 1.116 214 T HN 0.589 nan 8.240 nan 0.000 0.464 215 G N 1.594 110.368 108.800 -0.043 0.000 3.141 215 G HA2 0.386 3.472 3.960 -1.457 0.000 0.218 215 G HA3 0.386 3.472 3.960 -1.457 0.000 0.218 215 G C 1.461 176.345 174.900 -0.027 0.000 1.170 215 G CA 0.570 45.650 45.100 -0.033 0.000 0.769 215 G HN 0.994 nan 8.290 nan 0.000 0.546 216 A N 1.095 123.898 122.820 -0.028 0.000 1.933 216 A HA 0.235 3.680 4.320 -1.457 0.000 0.218 216 A C 2.705 180.275 177.584 -0.024 0.000 1.175 216 A CA 2.104 54.126 52.037 -0.025 0.000 0.628 216 A CB -0.474 18.511 19.000 -0.024 0.000 0.814 216 A HN 0.612 nan 8.150 nan 0.000 0.444 217 A N -0.202 122.606 122.820 -0.021 0.000 1.897 217 A HA -0.074 3.372 4.320 -1.457 0.000 0.215 217 A C 2.097 179.673 177.584 -0.013 0.000 1.181 217 A CA 1.776 53.803 52.037 -0.017 0.000 0.620 217 A CB -0.395 18.599 19.000 -0.011 0.000 0.821 217 A HN 0.556 nan 8.150 nan 0.000 0.443 218 K N -0.001 120.390 120.400 -0.015 0.000 2.147 218 K HA -0.016 3.430 4.320 -1.457 0.000 0.205 218 K C 1.870 178.461 176.600 -0.015 0.000 1.049 218 K CA 1.176 57.455 56.287 -0.013 0.000 0.936 218 K CB -0.289 32.201 32.500 -0.016 0.000 0.722 218 K HN 0.327 nan 8.250 nan 0.000 0.446 219 A N 0.573 123.382 122.820 -0.017 0.000 2.066 219 A HA -0.022 3.424 4.320 -1.457 0.000 0.218 219 A C 2.050 179.623 177.584 -0.019 0.000 1.157 219 A CA 0.979 53.005 52.037 -0.019 0.000 0.670 219 A CB -0.303 18.687 19.000 -0.017 0.000 0.804 219 A HN 0.164 nan 8.150 nan 0.000 0.453 220 V N -0.058 119.847 119.914 -0.016 0.000 2.469 220 V HA -0.204 3.042 4.120 -1.457 0.000 0.251 220 V C 2.643 178.731 176.094 -0.010 0.000 1.064 220 V CA 1.837 64.130 62.300 -0.013 0.000 1.066 220 V CB -1.187 30.629 31.823 -0.011 0.000 0.667 220 V HN 0.615 nan 8.190 nan 0.000 0.461 221 G N -0.414 108.380 108.800 -0.010 0.000 2.598 221 G HA2 -0.232 2.854 3.960 -1.457 0.000 0.215 221 G HA3 -0.232 2.854 3.960 -1.457 0.000 0.215 221 G C 1.526 176.418 174.900 -0.014 0.000 1.131 221 G CA 0.873 45.968 45.100 -0.008 0.000 0.785 221 G HN 0.510 nan 8.290 nan 0.000 0.539 222 K N 0.750 121.137 120.400 -0.023 0.000 2.029 222 K HA 0.005 3.450 4.320 -1.457 0.000 0.205 222 K C 2.570 179.146 176.600 -0.041 0.000 1.042 222 K CA 1.490 57.755 56.287 -0.037 0.000 0.949 222 K CB -0.517 31.951 32.500 -0.053 0.000 0.740 222 K HN 0.193 nan 8.250 nan 0.000 0.442 223 V N -0.832 119.059 119.914 -0.037 0.000 2.809 223 V HA 0.159 3.405 4.120 -1.457 0.000 0.256 223 V C 0.775 176.874 176.094 0.007 0.000 1.080 223 V CA 0.930 63.219 62.300 -0.019 0.000 1.102 223 V CB -0.494 31.326 31.823 -0.004 0.000 0.705 223 V HN 0.109 nan 8.190 nan 0.000 0.475 224 L N 0.994 122.218 121.223 0.001 0.000 2.457 224 L HA 0.419 3.885 4.340 -1.457 0.000 0.252 224 L C -1.736 175.135 176.870 0.002 0.000 1.132 224 L CA -1.568 53.276 54.840 0.006 0.000 0.938 224 L CB 1.696 43.758 42.059 0.006 0.000 1.246 224 L HN 0.045 nan 8.230 nan 0.000 0.476 225 P HA -0.225 nan 4.420 nan 0.000 0.216 225 P C 1.244 178.546 177.300 0.003 0.000 1.154 225 P CA 1.316 64.416 63.100 0.000 0.000 0.865 225 P CB 0.324 32.025 31.700 0.002 0.000 0.789 226 E N -0.534 119.668 120.200 0.004 0.000 2.114 226 E HA -0.178 3.298 4.350 -1.457 0.000 0.199 226 E C 1.502 178.107 176.600 0.008 0.000 1.008 226 E CA 1.061 57.464 56.400 0.006 0.000 0.810 226 E CB -0.573 29.130 29.700 0.005 0.000 0.739 226 E HN 0.358 nan 8.360 nan 0.000 0.456 227 L N 1.498 122.725 121.223 0.007 0.000 2.672 227 L HA 0.083 3.548 4.340 -1.457 0.000 0.236 227 L C 0.540 177.414 176.870 0.007 0.000 1.186 227 L CA -0.503 54.343 54.840 0.010 0.000 0.977 227 L CB -0.473 41.591 42.059 0.009 0.000 1.203 227 L HN -0.054 nan 8.230 nan 0.000 0.448 228 N N 0.976 119.679 118.700 0.005 0.000 2.475 228 N HA 0.235 4.101 4.740 -1.457 0.000 0.267 228 N C 1.168 176.681 175.510 0.006 0.000 1.169 228 N CA 1.238 54.289 53.050 0.003 0.000 0.947 228 N CB 0.851 39.338 38.487 0.000 0.000 1.061 228 N HN 0.291 nan 8.380 nan 0.000 0.466 229 G N 2.931 111.733 108.800 0.005 0.000 2.179 229 G HA2 -0.304 2.782 3.960 -1.457 0.000 0.260 229 G HA3 -0.304 2.782 3.960 -1.457 0.000 0.260 229 G C 0.861 175.769 174.900 0.013 0.000 0.977 229 G CA 0.577 45.682 45.100 0.007 0.000 0.641 229 G HN 0.628 nan 8.290 nan 0.000 0.533 230 K N -0.731 119.678 120.400 0.016 0.000 2.354 230 K HA 0.459 3.905 4.320 -1.457 0.000 0.194 230 K C 0.629 177.244 176.600 0.026 0.000 1.045 230 K CA 0.300 56.602 56.287 0.024 0.000 1.026 230 K CB 0.466 32.982 32.500 0.027 0.000 0.866 230 K HN 0.379 nan 8.250 nan 0.000 0.530 231 L N 0.070 121.303 121.223 0.016 0.000 2.408 231 L HA 0.425 3.891 4.340 -1.457 0.000 0.268 231 L C -0.273 176.601 176.870 0.006 0.000 0.986 231 L CA -0.619 54.229 54.840 0.014 0.000 0.820 231 L CB 2.227 44.291 42.059 0.008 0.000 1.303 231 L HN -0.158 nan 8.230 nan 0.000 0.411 232 T N 0.585 115.143 114.554 0.007 0.000 2.645 232 T HA 0.905 4.381 4.350 -1.457 0.000 0.300 232 T C -0.876 173.822 174.700 -0.003 0.000 1.210 232 T CA 0.117 62.215 62.100 -0.003 0.000 1.034 232 T CB 2.109 70.974 68.868 -0.006 0.000 1.537 232 T HN 0.956 nan 8.240 nan 0.000 0.492 233 G N -0.441 108.351 108.800 -0.014 0.000 2.321 233 G HA2 0.549 3.635 3.960 -1.457 0.000 0.296 233 G HA3 0.549 3.635 3.960 -1.457 0.000 0.296 233 G C -1.307 173.565 174.900 -0.047 0.000 1.287 233 G CA 0.219 45.308 45.100 -0.018 0.000 0.846 233 G HN 1.619 nan 8.290 nan 0.000 0.508 234 V N -3.432 116.442 119.914 -0.066 0.000 3.167 234 V HA 1.041 4.286 4.120 -1.457 0.000 0.310 234 V C -0.120 175.878 176.094 -0.159 0.000 1.207 234 V CA -0.342 61.868 62.300 -0.149 0.000 1.059 234 V CB 1.300 32.978 31.823 -0.240 0.000 1.079 234 V HN 2.575 nan 8.190 nan 0.000 0.446 235 A N 0.615 123.277 122.820 -0.264 0.000 2.454 235 A HA 0.948 4.393 4.320 -1.457 0.000 0.302 235 A C -1.572 175.781 177.584 -0.384 0.000 1.079 235 A CA -0.476 51.458 52.037 -0.172 0.000 0.731 235 A CB 1.609 20.565 19.000 -0.072 0.000 1.299 235 A HN 0.946 nan 8.150 nan 0.000 0.413 236 F N 1.334 121.315 119.950 0.052 0.000 2.496 236 F HA 0.450 4.100 4.527 -1.461 0.000 0.341 236 F C 0.670 176.512 175.800 0.070 0.000 1.134 236 F CA -0.280 57.747 58.000 0.046 0.000 0.968 236 F CB 1.881 40.901 39.000 0.033 0.000 1.205 236 F HN 0.550 nan 8.300 nan 0.000 0.436 237 R N 2.512 123.133 120.500 0.201 0.000 2.490 237 R HA 0.709 4.174 4.340 -1.457 0.000 0.280 237 R C -0.621 175.771 176.300 0.153 0.000 1.077 237 R CA -0.654 55.546 56.100 0.167 0.000 1.065 237 R CB 1.215 31.577 30.300 0.102 0.000 1.003 237 R HN 0.495 nan 8.270 nan 0.000 0.470 238 V N -0.596 119.395 119.914 0.129 0.000 3.159 238 V HA 0.492 3.737 4.120 -1.457 0.000 0.308 238 V C -2.670 173.468 176.094 0.072 0.000 1.190 238 V CA -2.836 59.519 62.300 0.092 0.000 1.037 238 V CB 2.189 34.061 31.823 0.081 0.000 1.060 238 V HN 0.573 nan 8.190 nan 0.000 0.437 239 P HA 0.444 nan 4.420 nan 0.000 0.244 239 P C -0.878 176.442 177.300 0.033 0.000 1.769 239 P CA 0.270 63.394 63.100 0.041 0.000 1.102 239 P CB -0.460 31.258 31.700 0.031 0.000 1.937 240 I N 0.821 121.413 120.570 0.037 0.000 2.582 240 I HA 0.255 3.550 4.170 -1.457 0.000 0.292 240 I C 1.584 177.712 176.117 0.018 0.000 1.066 240 I CA -0.582 60.731 61.300 0.023 0.000 1.053 240 I CB 1.830 39.846 38.000 0.028 0.000 1.241 240 I HN 0.189 nan 8.210 nan 0.000 0.421 241 G N 3.997 112.797 108.800 -0.000 0.000 2.453 241 G HA2 -0.070 3.015 3.960 -1.457 0.000 0.215 241 G HA3 -0.070 3.015 3.960 -1.457 0.000 0.215 241 G C 0.668 175.568 174.900 0.000 0.000 1.201 241 G CA 1.130 46.227 45.100 -0.005 0.000 0.784 241 G HN 0.553 nan 8.290 nan 0.000 0.545 242 T N -2.531 112.011 114.554 -0.019 0.000 2.762 242 T HA 0.464 3.939 4.350 -1.457 0.000 0.301 242 T C -1.621 173.065 174.700 -0.023 0.000 1.299 242 T CA 0.350 62.446 62.100 -0.006 0.000 1.005 242 T CB 1.388 70.279 68.868 0.038 0.000 1.377 242 T HN 0.980 nan 8.240 nan 0.000 0.504 243 V N 1.424 121.311 119.914 -0.045 0.000 3.288 243 V HA 0.004 3.250 4.120 -1.457 0.000 0.473 243 V C -0.307 175.685 176.094 -0.169 0.000 0.682 243 V CA -0.082 62.186 62.300 -0.055 0.000 2.015 243 V CB -1.385 30.478 31.823 0.066 0.000 2.472 243 V HN 1.044 nan 8.190 nan 0.000 0.499 244 S N 2.575 118.005 115.700 -0.449 0.000 2.599 244 S HA 0.890 4.485 4.470 -1.457 0.000 0.287 244 S C -0.618 173.695 174.600 -0.478 0.000 1.105 244 S CA -0.350 57.464 58.200 -0.644 0.000 0.899 244 S CB 2.587 64.993 63.200 -1.322 0.000 1.100 244 S HN 1.433 nan 8.310 nan 0.000 0.482 245 V N 2.078 121.835 119.914 -0.262 0.000 2.656 245 V HA 0.702 3.948 4.120 -1.457 0.000 0.307 245 V C -1.100 174.963 176.094 -0.053 0.000 1.051 245 V CA -0.449 61.660 62.300 -0.317 0.000 0.893 245 V CB 1.916 33.188 31.823 -0.918 0.000 0.999 245 V HN 0.672 nan 8.190 nan 0.000 0.426 246 V N 5.039 124.942 119.914 -0.017 0.000 2.483 246 V HA 0.521 3.767 4.120 -1.457 0.000 0.295 246 V C -0.707 175.337 176.094 -0.084 0.000 1.035 246 V CA -0.290 62.017 62.300 0.013 0.000 0.896 246 V CB 1.924 33.763 31.823 0.027 0.000 0.986 246 V HN 1.005 nan 8.190 nan 0.000 0.447 247 D N 4.697 125.071 120.400 -0.043 0.000 2.408 247 D HA 0.280 4.046 4.640 -1.457 0.000 0.261 247 D C -1.024 175.268 176.300 -0.015 0.000 1.190 247 D CA -0.396 53.574 54.000 -0.051 0.000 0.910 247 D CB 1.172 41.941 40.800 -0.050 0.000 1.097 247 D HN 0.295 nan 8.370 nan 0.000 0.522 248 L N 4.489 125.710 121.223 -0.003 0.000 2.257 248 L HA 0.488 3.954 4.340 -1.457 0.000 0.290 248 L C -1.218 175.640 176.870 -0.021 0.000 1.044 248 L CA -0.583 54.258 54.840 0.002 0.000 0.810 248 L CB 1.332 43.403 42.059 0.021 0.000 1.193 248 L HN 0.181 nan 8.230 nan 0.000 0.425 249 V N 5.353 125.233 119.914 -0.056 0.000 2.383 249 V HA 0.517 3.763 4.120 -1.457 0.000 0.275 249 V C 0.063 176.074 176.094 -0.137 0.000 1.036 249 V CA -0.324 61.877 62.300 -0.164 0.000 0.889 249 V CB 0.812 32.521 31.823 -0.190 0.000 0.985 249 V HN 1.027 nan 8.190 nan 0.000 0.459 250 C N 3.857 123.054 119.300 -0.171 0.000 3.086 250 C HA 0.805 4.391 4.460 -1.457 0.000 0.311 250 C C -0.652 174.386 174.990 0.079 0.000 1.260 250 C CA -1.226 57.785 59.018 -0.012 0.000 1.426 250 C CB 1.780 29.543 27.740 0.038 0.000 1.826 250 C HN 0.893 nan 8.230 nan 0.000 0.474 251 R N 1.450 122.083 120.500 0.222 0.000 2.393 251 R HA 0.783 4.248 4.340 -1.457 0.000 0.310 251 R C -1.071 175.372 176.300 0.239 0.000 0.968 251 R CA -0.557 55.746 56.100 0.340 0.000 0.867 251 R CB 0.991 31.498 30.300 0.345 0.000 1.124 251 R HN 0.850 nan 8.270 nan 0.000 0.450 252 L N 3.148 124.533 121.223 0.270 0.000 2.344 252 L HA 0.288 3.754 4.340 -1.457 0.000 0.272 252 L C 1.069 178.044 176.870 0.176 0.000 1.035 252 L CA -0.609 54.353 54.840 0.202 0.000 0.807 252 L CB 1.803 43.969 42.059 0.178 0.000 1.237 252 L HN 0.642 nan 8.230 nan 0.000 0.442 253 Q N 1.550 121.441 119.800 0.151 0.000 1.994 253 Q HA 0.017 3.482 4.340 -1.457 0.000 0.198 253 Q C 0.083 176.161 176.000 0.130 0.000 0.976 253 Q CA 1.545 57.421 55.803 0.121 0.000 0.828 253 Q CB 0.299 29.095 28.738 0.097 0.000 0.894 253 Q HN 0.381 nan 8.270 nan 0.000 0.432 254 K N 2.322 122.821 120.400 0.165 0.000 2.276 254 K HA 0.230 3.676 4.320 -1.457 0.000 0.283 254 K C -2.337 174.377 176.600 0.190 0.000 1.044 254 K CA -1.795 54.599 56.287 0.178 0.000 0.944 254 K CB 0.769 33.402 32.500 0.222 0.000 1.012 254 K HN 0.250 nan 8.250 nan 0.000 0.472 255 P HA 0.124 nan 4.420 nan 0.000 0.272 255 P C -1.228 176.155 177.300 0.138 0.000 1.223 255 P CA -0.302 62.884 63.100 0.144 0.000 0.784 255 P CB 1.061 32.824 31.700 0.105 0.000 0.923 256 A N 1.273 124.184 122.820 0.151 0.000 2.605 256 A HA 0.537 3.983 4.320 -1.457 0.000 0.294 256 A C -0.966 176.748 177.584 0.218 0.000 1.062 256 A CA -0.762 51.325 52.037 0.082 0.000 0.682 256 A CB 1.229 19.997 19.000 -0.387 0.000 1.278 256 A HN 0.321 nan 8.150 nan 0.000 0.410 257 K N 0.498 120.991 120.400 0.154 0.000 2.098 257 K HA 0.237 3.683 4.320 -1.457 0.000 0.257 257 K C 0.489 177.252 176.600 0.272 0.000 0.999 257 K CA -0.402 56.011 56.287 0.210 0.000 0.924 257 K CB 0.629 33.217 32.500 0.145 0.000 1.028 257 K HN 0.774 nan 8.250 nan 0.000 0.466 258 Y N 1.979 122.421 120.300 0.237 0.000 2.256 258 Y HA -0.210 3.428 4.550 -1.520 0.000 0.288 258 Y C 1.700 177.687 175.900 0.144 0.000 1.155 258 Y CA 1.893 60.135 58.100 0.236 0.000 1.203 258 Y CB 0.256 38.856 38.460 0.233 0.000 0.980 258 Y HN 0.697 nan 8.280 nan 0.000 0.530 259 E N -0.237 120.031 120.200 0.115 0.000 2.110 259 E HA -0.216 3.260 4.350 -1.457 0.000 0.193 259 E C 1.988 178.584 176.600 -0.006 0.000 0.988 259 E CA 1.403 57.827 56.400 0.040 0.000 0.804 259 E CB -0.090 29.666 29.700 0.094 0.000 0.745 259 E HN 0.661 nan 8.360 nan 0.000 0.458 260 E N 0.257 120.468 120.200 0.019 0.000 2.107 260 E HA -0.127 3.349 4.350 -1.457 0.000 0.191 260 E C 2.235 178.868 176.600 0.055 0.000 0.982 260 E CA 0.773 57.209 56.400 0.059 0.000 0.809 260 E CB 0.131 29.907 29.700 0.126 0.000 0.756 260 E HN 0.065 nan 8.360 nan 0.000 0.459 261 V N 1.614 121.441 119.914 -0.144 0.000 2.261 261 V HA -0.286 2.960 4.120 -1.457 0.000 0.246 261 V C 2.399 178.349 176.094 -0.240 0.000 1.047 261 V CA 1.966 64.113 62.300 -0.255 0.000 1.015 261 V CB -0.749 30.730 31.823 -0.572 0.000 0.642 261 V HN 0.309 nan 8.190 nan 0.000 0.446 262 A N -0.436 122.210 122.820 -0.290 0.000 1.940 262 A HA -0.215 3.231 4.320 -1.457 0.000 0.219 262 A C 2.162 179.668 177.584 -0.131 0.000 1.176 262 A CA 2.157 54.108 52.037 -0.143 0.000 0.631 262 A CB -0.574 18.431 19.000 0.008 0.000 0.814 262 A HN 0.458 nan 8.150 nan 0.000 0.446 263 L N -0.419 120.731 121.223 -0.121 0.000 2.093 263 L HA -0.086 3.380 4.340 -1.457 0.000 0.208 263 L C 2.257 179.019 176.870 -0.180 0.000 1.085 263 L CA 2.488 57.234 54.840 -0.156 0.000 0.755 263 L CB -0.441 41.574 42.059 -0.073 0.000 0.904 263 L HN 0.466 nan 8.230 nan 0.000 0.435 264 E N 0.100 120.225 120.200 -0.125 0.000 2.051 264 E HA -0.207 3.269 4.350 -1.457 0.000 0.192 264 E C 2.087 178.577 176.600 -0.183 0.000 0.991 264 E CA 1.862 58.181 56.400 -0.135 0.000 0.799 264 E CB -0.405 29.247 29.700 -0.080 0.000 0.748 264 E HN 0.585 nan 8.360 nan 0.000 0.449 265 I N 0.523 120.950 120.570 -0.239 0.000 2.286 265 I HA -0.253 3.042 4.170 -1.457 0.000 0.248 265 I C 2.577 178.560 176.117 -0.222 0.000 1.115 265 I CA 1.301 62.443 61.300 -0.264 0.000 1.392 265 I CB -0.269 37.420 38.000 -0.518 0.000 1.065 265 I HN 0.113 nan 8.210 nan 0.000 0.418 266 K N 1.296 121.451 120.400 -0.409 0.000 2.097 266 K HA -0.219 3.227 4.320 -1.457 0.000 0.205 266 K C 2.229 178.650 176.600 -0.299 0.000 1.050 266 K CA 1.247 57.160 56.287 -0.624 0.000 0.938 266 K CB 0.018 31.848 32.500 -1.116 0.000 0.718 266 K HN 0.147 nan 8.250 nan 0.000 0.442 267 K N 0.343 120.609 120.400 -0.223 0.000 2.002 267 K HA -0.148 3.297 4.320 -1.457 0.000 0.209 267 K C 2.009 178.547 176.600 -0.103 0.000 1.048 267 K CA 1.389 57.592 56.287 -0.141 0.000 0.930 267 K CB -0.223 32.203 32.500 -0.124 0.000 0.714 267 K HN 0.186 nan 8.250 nan 0.000 0.438 268 A N 1.071 123.829 122.820 -0.102 0.000 1.908 268 A HA -0.131 3.314 4.320 -1.457 0.000 0.218 268 A C 2.312 179.875 177.584 -0.035 0.000 1.181 268 A CA 2.054 54.052 52.037 -0.067 0.000 0.627 268 A CB -0.795 18.162 19.000 -0.071 0.000 0.818 268 A HN 0.516 nan 8.150 nan 0.000 0.445 269 A N -0.619 122.186 122.820 -0.025 0.000 2.015 269 A HA -0.107 3.338 4.320 -1.457 0.000 0.219 269 A C 1.843 179.442 177.584 0.025 0.000 1.163 269 A CA 1.519 53.574 52.037 0.031 0.000 0.646 269 A CB -0.343 18.721 19.000 0.106 0.000 0.806 269 A HN 0.648 nan 8.150 nan 0.000 0.448 270 E N -1.141 119.053 120.200 -0.010 0.000 2.447 270 E HA 0.137 3.612 4.350 -1.457 0.000 0.195 270 E C 1.500 178.094 176.600 -0.010 0.000 1.028 270 E CA 0.277 56.674 56.400 -0.005 0.000 0.876 270 E CB 0.275 29.960 29.700 -0.026 0.000 0.885 270 E HN 0.572 nan 8.360 nan 0.000 0.500 271 G N 1.611 110.399 108.800 -0.019 0.000 2.694 271 G HA2 0.031 3.116 3.960 -1.457 0.000 0.212 271 G HA3 0.031 3.116 3.960 -1.457 0.000 0.212 271 G C -1.349 173.545 174.900 -0.010 0.000 2.030 271 G CA -0.185 44.904 45.100 -0.018 0.000 0.731 271 G HN -0.023 nan 8.290 nan 0.000 0.795 272 P HA 0.052 nan 4.420 nan 0.000 0.219 272 P C 1.106 178.411 177.300 0.008 0.000 1.150 272 P CA 0.879 63.978 63.100 -0.001 0.000 0.814 272 P CB 0.162 31.857 31.700 -0.009 0.000 0.787 273 L N -0.513 120.711 121.223 0.001 0.000 2.912 273 L HA 0.246 3.711 4.340 -1.457 0.000 0.240 273 L C 0.990 177.868 176.870 0.012 0.000 1.262 273 L CA -0.510 54.333 54.840 0.006 0.000 1.058 273 L CB -0.413 41.648 42.059 0.003 0.000 1.383 273 L HN -0.100 nan 8.230 nan 0.000 0.512 274 K N 0.845 121.252 120.400 0.012 0.000 2.412 274 K HA 0.269 3.715 4.320 -1.457 0.000 0.284 274 K C 1.213 177.821 176.600 0.013 0.000 1.046 274 K CA 0.987 57.286 56.287 0.020 0.000 0.999 274 K CB 0.453 32.962 32.500 0.016 0.000 0.941 274 K HN 0.298 nan 8.250 nan 0.000 0.474 275 G N 3.930 112.746 108.800 0.026 0.000 2.241 275 G HA2 -0.226 2.859 3.960 -1.457 0.000 0.244 275 G HA3 -0.226 2.859 3.960 -1.457 0.000 0.244 275 G C 0.565 175.467 174.900 0.003 0.000 0.998 275 G CA 0.213 45.322 45.100 0.015 0.000 0.621 275 G HN 0.549 nan 8.290 nan 0.000 0.519 276 I N -0.600 119.971 120.570 0.001 0.000 2.900 276 I HA 0.407 3.703 4.170 -1.457 0.000 0.251 276 I C 0.961 177.095 176.117 0.029 0.000 1.102 276 I CA 0.441 61.736 61.300 -0.008 0.000 1.457 276 I CB -0.563 37.416 38.000 -0.035 0.000 1.285 276 I HN 0.238 nan 8.210 nan 0.000 0.459 277 L N 1.324 122.572 121.223 0.042 0.000 2.296 277 L HA 0.733 4.199 4.340 -1.457 0.000 0.286 277 L C -0.023 176.915 176.870 0.114 0.000 1.023 277 L CA -0.046 54.838 54.840 0.073 0.000 0.812 277 L CB 1.259 43.348 42.059 0.051 0.000 1.223 277 L HN 0.111 nan 8.230 nan 0.000 0.421 278 G N 3.056 111.955 108.800 0.166 0.000 2.597 278 G HA2 0.498 3.584 3.960 -1.457 0.000 0.317 278 G HA3 0.498 3.584 3.960 -1.457 0.000 0.317 278 G C -2.187 172.910 174.900 0.328 0.000 1.230 278 G CA -0.412 44.820 45.100 0.221 0.000 0.996 278 G HN 0.589 nan 8.290 nan 0.000 0.490 279 Y N -0.350 120.068 120.300 0.195 0.000 2.396 279 Y HA 0.633 4.390 4.550 -1.321 0.000 0.332 279 Y C -0.527 175.507 175.900 0.223 0.000 1.034 279 Y CA -0.689 57.558 58.100 0.244 0.000 1.057 279 Y CB 2.447 41.017 38.460 0.184 0.000 1.220 279 Y HN 0.712 nan 8.280 nan 0.000 0.440 280 T N 4.426 118.798 114.554 -0.304 0.000 2.909 280 T HA 0.345 3.821 4.350 -1.457 0.000 0.299 280 T C -0.203 174.254 174.700 -0.405 0.000 1.073 280 T CA -0.444 61.522 62.100 -0.224 0.000 0.999 280 T CB 1.527 70.424 68.868 0.049 0.000 1.098 280 T HN 0.871 nan 8.240 nan 0.000 0.477 281 E N 1.570 121.648 120.200 -0.203 0.000 2.498 281 E HA 0.139 3.615 4.350 -1.457 0.000 0.203 281 E C -0.517 176.068 176.600 -0.024 0.000 1.013 281 E CA -0.240 56.100 56.400 -0.099 0.000 0.927 281 E CB 0.518 30.221 29.700 0.006 0.000 1.012 281 E HN 0.568 nan 8.360 nan 0.000 0.482 282 D N 1.327 121.716 120.400 -0.018 0.000 2.411 282 D HA 0.044 3.809 4.640 -1.457 0.000 0.251 282 D C 0.358 176.660 176.300 0.004 0.000 1.201 282 D CA 0.060 54.055 54.000 -0.008 0.000 0.996 282 D CB 0.637 41.420 40.800 -0.029 0.000 1.101 282 D HN -0.152 nan 8.370 nan 0.000 0.504 283 E N 0.743 120.940 120.200 -0.005 0.000 2.261 283 E HA 0.141 3.617 4.350 -1.457 0.000 0.308 283 E C -0.259 176.334 176.600 -0.013 0.000 1.400 283 E CA -0.274 56.130 56.400 0.007 0.000 1.542 283 E CB -0.307 29.393 29.700 0.000 0.000 1.369 283 E HN 0.226 nan 8.360 nan 0.000 0.493 284 V N -0.804 119.109 119.914 -0.001 0.000 2.834 284 V HA 0.497 3.743 4.120 -1.457 0.000 0.301 284 V C 0.697 176.733 176.094 -0.098 0.000 1.066 284 V CA -0.809 61.427 62.300 -0.107 0.000 1.052 284 V CB 1.158 32.903 31.823 -0.130 0.000 1.021 284 V HN 0.107 nan 8.190 nan 0.000 0.480 285 V N 0.680 120.437 119.914 -0.261 0.000 3.158 285 V HA 0.647 3.893 4.120 -1.457 0.000 0.315 285 V C 1.441 177.191 176.094 -0.572 0.000 1.148 285 V CA 0.069 62.206 62.300 -0.271 0.000 1.042 285 V CB 0.991 32.745 31.823 -0.114 0.000 1.101 285 V HN 1.234 nan 8.190 nan 0.000 0.448 286 S N -0.628 114.787 115.700 -0.475 0.000 2.387 286 S HA -0.234 3.361 4.470 -1.457 0.000 0.230 286 S C 1.567 176.036 174.600 -0.220 0.000 1.035 286 S CA 1.814 59.773 58.200 -0.402 0.000 1.014 286 S CB -0.702 62.507 63.200 0.014 0.000 0.836 286 S HN 0.824 nan 8.310 nan 0.000 0.466 287 Q N 1.192 120.873 119.800 -0.197 0.000 2.364 287 Q HA -0.051 3.415 4.340 -1.457 0.000 0.209 287 Q C 1.118 176.971 176.000 -0.245 0.000 0.977 287 Q CA 1.056 56.757 55.803 -0.169 0.000 0.885 287 Q CB -0.545 28.111 28.738 -0.138 0.000 0.941 287 Q HN 0.678 nan 8.270 nan 0.000 0.464 288 D N -0.691 119.458 120.400 -0.418 0.000 2.371 288 D HA -0.077 3.689 4.640 -1.457 0.000 0.221 288 D C 0.527 176.340 176.300 -0.812 0.000 0.986 288 D CA 0.590 54.210 54.000 -0.633 0.000 0.899 288 D CB -0.028 40.271 40.800 -0.835 0.000 0.902 288 D HN 0.250 nan 8.370 nan 0.000 0.530 289 F N -0.013 119.813 119.950 -0.207 0.000 2.661 289 F HA 0.131 3.776 4.527 -1.469 0.000 0.306 289 F C 0.698 176.494 175.800 -0.006 0.000 1.094 289 F CA -0.423 57.517 58.000 -0.100 0.000 1.254 289 F CB 0.303 39.229 39.000 -0.124 0.000 1.040 289 F HN -0.340 nan 8.300 nan 0.000 0.562 290 V N 1.277 121.229 119.914 0.064 0.000 2.493 290 V HA -0.092 3.153 4.120 -1.457 0.000 0.292 290 V C 0.732 176.911 176.094 0.142 0.000 1.016 290 V CA 0.754 63.095 62.300 0.068 0.000 1.097 290 V CB -0.349 31.439 31.823 -0.058 0.000 0.947 290 V HN 0.610 nan 8.190 nan 0.000 0.479 291 H N 1.087 120.200 119.070 0.071 0.000 2.992 291 H HA -0.160 3.522 4.556 -1.458 0.000 0.266 291 H C 0.470 175.849 175.328 0.085 0.000 1.200 291 H CA 1.060 57.008 56.048 -0.167 0.000 1.135 291 H CB -0.945 28.615 29.762 -0.337 0.000 1.282 291 H HN 0.811 nan 8.280 nan 0.000 0.351 292 D N 0.382 120.959 120.400 0.295 0.000 2.295 292 D HA 0.062 3.827 4.640 -1.457 0.000 0.248 292 D C 1.012 177.565 176.300 0.421 0.000 1.154 292 D CA 0.126 54.324 54.000 0.331 0.000 0.857 292 D CB 0.428 41.452 40.800 0.372 0.000 1.117 292 D HN 0.633 nan 8.370 nan 0.000 0.468 293 N N 2.788 121.696 118.700 0.347 0.000 2.383 293 N HA -0.027 3.838 4.740 -1.457 0.000 0.192 293 N C 0.084 175.632 175.510 0.064 0.000 1.141 293 N CA -0.039 53.110 53.050 0.165 0.000 0.851 293 N CB 0.107 38.631 38.487 0.061 0.000 0.976 293 N HN 0.176 nan 8.380 nan 0.000 0.465 294 R N -0.279 120.300 120.500 0.131 0.000 2.500 294 R HA 0.320 3.785 4.340 -1.457 0.000 0.275 294 R C 0.624 176.988 176.300 0.107 0.000 1.051 294 R CA -0.258 55.900 56.100 0.098 0.000 1.088 294 R CB 0.838 31.215 30.300 0.129 0.000 1.063 294 R HN 0.109 nan 8.270 nan 0.000 0.511 295 S N -0.073 115.665 115.700 0.064 0.000 2.428 295 S HA -0.059 3.536 4.470 -1.457 0.000 0.230 295 S C 0.615 175.267 174.600 0.087 0.000 1.014 295 S CA 0.649 58.889 58.200 0.068 0.000 0.957 295 S CB 0.219 63.425 63.200 0.009 0.000 0.784 295 S HN 0.516 nan 8.310 nan 0.000 0.499 296 S N 0.194 115.948 115.700 0.089 0.000 2.649 296 S HA 0.592 4.188 4.470 -1.457 0.000 0.274 296 S C -1.723 172.951 174.600 0.122 0.000 1.176 296 S CA -0.693 57.561 58.200 0.091 0.000 0.988 296 S CB 0.501 63.731 63.200 0.051 0.000 1.071 296 S HN 0.142 nan 8.310 nan 0.000 0.478 297 I N 5.078 125.712 120.570 0.106 0.000 2.437 297 I HA 0.395 3.690 4.170 -1.457 0.000 0.279 297 I C -0.374 175.844 176.117 0.168 0.000 1.028 297 I CA -0.399 60.975 61.300 0.124 0.000 1.142 297 I CB 0.953 38.959 38.000 0.010 0.000 1.266 297 I HN 0.598 nan 8.210 nan 0.000 0.461 298 F N 5.731 125.733 119.950 0.086 0.000 2.538 298 F HA 0.222 4.767 4.527 0.030 0.000 0.371 298 F C 0.514 176.341 175.800 0.045 0.000 1.087 298 F CA 0.128 58.168 58.000 0.067 0.000 1.250 298 F CB 0.439 39.509 39.000 0.117 0.000 1.110 298 F HN 0.452 nan 8.300 nan 0.000 0.570 299 D N 7.753 127.725 120.400 -0.712 0.000 2.454 299 D HA 0.056 3.822 4.640 -1.457 0.000 0.225 299 D C 0.974 176.782 176.300 -0.820 0.000 1.081 299 D CA -0.299 53.417 54.000 -0.473 0.000 0.864 299 D CB 0.932 41.686 40.800 -0.076 0.000 1.040 299 D HN 0.709 nan 8.370 nan 0.000 0.517 300 M N 3.731 122.958 119.600 -0.622 0.000 2.067 300 M HA -0.149 3.456 4.480 -1.457 0.000 0.260 300 M C 0.982 177.316 176.300 0.056 0.000 1.069 300 M CA 1.610 56.770 55.300 -0.233 0.000 1.117 300 M CB 0.011 32.603 32.600 -0.014 0.000 1.334 300 M HN 0.259 nan 8.290 nan 0.000 0.407 301 K N -0.426 119.978 120.400 0.007 0.000 2.432 301 K HA 0.059 3.505 4.320 -1.457 0.000 0.196 301 K C 1.861 178.465 176.600 0.006 0.000 1.038 301 K CA 0.695 57.012 56.287 0.050 0.000 0.986 301 K CB -0.037 32.486 32.500 0.040 0.000 0.782 301 K HN 0.383 nan 8.250 nan 0.000 0.485 302 A N 1.694 124.492 122.820 -0.037 0.000 1.897 302 A HA 0.054 3.499 4.320 -1.457 0.000 0.215 302 A C 1.443 178.980 177.584 -0.079 0.000 1.181 302 A CA 1.242 53.249 52.037 -0.051 0.000 0.620 302 A CB -0.515 18.441 19.000 -0.073 0.000 0.821 302 A HN 0.330 nan 8.150 nan 0.000 0.443 303 G N -1.297 107.460 108.800 -0.072 0.000 2.537 303 G HA2 0.584 3.670 3.960 -1.457 0.000 0.297 303 G HA3 0.584 3.670 3.960 -1.457 0.000 0.297 303 G C -0.336 174.384 174.900 -0.300 0.000 1.310 303 G CA 0.108 45.167 45.100 -0.067 0.000 1.027 303 G HN 1.128 nan 8.290 nan 0.000 0.505 304 L N -4.187 116.779 121.223 -0.429 0.000 3.041 304 L HA 0.827 4.293 4.340 -1.457 0.000 0.278 304 L C -1.118 175.512 176.870 -0.400 0.000 1.051 304 L CA -1.357 53.035 54.840 -0.747 0.000 0.957 304 L CB 1.323 43.146 42.059 -0.392 0.000 1.538 304 L HN 0.926 nan 8.230 nan 0.000 0.393 305 A N 0.499 123.119 122.820 -0.333 0.000 2.330 305 A HA 0.640 4.086 4.320 -1.457 0.000 0.327 305 A C 0.140 177.587 177.584 -0.229 0.000 1.155 305 A CA -0.485 51.383 52.037 -0.280 0.000 0.803 305 A CB 1.649 20.465 19.000 -0.306 0.000 1.208 305 A HN 0.832 nan 8.150 nan 0.000 0.477 306 L N 1.918 123.025 121.223 -0.194 0.000 2.095 306 L HA 0.138 3.604 4.340 -1.457 0.000 0.204 306 L C 0.610 177.417 176.870 -0.105 0.000 1.080 306 L CA 2.284 57.081 54.840 -0.072 0.000 0.759 306 L CB -0.392 41.727 42.059 0.100 0.000 0.914 306 L HN 0.985 nan 8.230 nan 0.000 0.439 307 N N -4.413 114.175 118.700 -0.186 0.000 3.344 307 N HA 0.174 4.040 4.740 -1.457 0.000 0.296 307 N C -0.119 175.216 175.510 -0.292 0.000 1.571 307 N CA -0.266 52.683 53.050 -0.168 0.000 0.844 307 N CB -0.215 38.218 38.487 -0.090 0.000 1.718 307 N HN -0.269 nan 8.380 nan 0.000 0.589 308 D N -1.233 119.084 120.400 -0.138 0.000 2.309 308 D HA -0.033 3.732 4.640 -1.457 0.000 0.212 308 D C -0.074 176.227 176.300 0.003 0.000 0.968 308 D CA 1.375 55.344 54.000 -0.051 0.000 0.882 308 D CB -0.349 40.468 40.800 0.028 0.000 0.918 308 D HN 0.523 nan 8.370 nan 0.000 0.503 309 N N -1.524 117.140 118.700 -0.060 0.000 2.160 309 N HA 0.135 4.000 4.740 -1.457 0.000 0.226 309 N C -0.909 174.723 175.510 0.203 0.000 1.256 309 N CA -0.258 52.883 53.050 0.152 0.000 0.890 309 N CB 0.975 39.539 38.487 0.128 0.000 1.116 309 N HN -0.068 nan 8.380 nan 0.000 0.517 310 F N 0.937 120.639 119.950 -0.414 0.000 2.579 310 F HA 0.519 4.179 4.527 -1.445 0.000 0.325 310 F C -1.645 173.854 175.800 -0.501 0.000 1.162 310 F CA -1.372 56.479 58.000 -0.248 0.000 0.946 310 F CB 0.656 39.557 39.000 -0.166 0.000 1.211 310 F HN -0.237 nan 8.300 nan 0.000 0.447 311 F N 3.662 123.435 119.950 -0.294 0.000 2.588 311 F HA 0.494 4.142 4.527 -1.465 0.000 0.314 311 F C -0.507 175.137 175.800 -0.259 0.000 1.069 311 F CA -1.079 56.813 58.000 -0.179 0.000 0.931 311 F CB 2.173 41.157 39.000 -0.026 0.000 1.260 311 F HN 0.201 nan 8.300 nan 0.000 0.465 312 K N 3.257 123.677 120.400 0.034 0.000 2.339 312 K HA 0.674 4.120 4.320 -1.457 0.000 0.264 312 K C -1.737 174.947 176.600 0.139 0.000 0.986 312 K CA -0.347 55.941 56.287 0.002 0.000 0.866 312 K CB 0.775 33.233 32.500 -0.070 0.000 1.103 312 K HN 0.666 nan 8.250 nan 0.000 0.441 313 L N 4.516 125.832 121.223 0.156 0.000 2.313 313 L HA 0.502 3.967 4.340 -1.457 0.000 0.283 313 L C -0.759 176.194 176.870 0.139 0.000 1.013 313 L CA -1.266 53.748 54.840 0.290 0.000 0.816 313 L CB 1.902 44.152 42.059 0.317 0.000 1.236 313 L HN 0.283 nan 8.230 nan 0.000 0.419 314 V N 1.951 121.883 119.914 0.031 0.000 2.417 314 V HA 0.526 3.771 4.120 -1.457 0.000 0.291 314 V C -0.164 175.794 176.094 -0.227 0.000 1.024 314 V CA -0.291 61.903 62.300 -0.176 0.000 0.861 314 V CB 1.773 33.429 31.823 -0.279 0.000 0.985 314 V HN 0.791 nan 8.190 nan 0.000 0.436 315 S N 3.645 119.213 115.700 -0.219 0.000 2.547 315 S HA 0.707 4.303 4.470 -1.457 0.000 0.281 315 S C -1.506 172.951 174.600 -0.238 0.000 1.118 315 S CA -0.555 57.564 58.200 -0.135 0.000 0.947 315 S CB 0.979 64.219 63.200 0.065 0.000 1.053 315 S HN 0.557 nan 8.310 nan 0.000 0.482 316 W N 3.369 124.576 121.300 -0.155 0.000 2.509 316 W HA 0.676 4.422 4.660 -1.523 0.000 0.351 316 W C -0.718 175.778 176.519 -0.039 0.000 1.107 316 W CA -0.429 56.758 57.345 -0.262 0.000 1.264 316 W CB 0.981 29.875 29.460 -0.942 0.000 1.312 316 W HN 0.664 nan 8.180 nan 0.000 0.608 317 Y N -0.756 119.591 120.300 0.078 0.000 2.480 317 Y HA 0.267 3.934 4.550 -1.471 0.000 0.329 317 Y C -1.110 174.865 175.900 0.125 0.000 1.127 317 Y CA -2.086 56.058 58.100 0.074 0.000 1.037 317 Y CB 0.524 39.020 38.460 0.060 0.000 1.320 317 Y HN 0.311 nan 8.280 nan 0.000 0.446 318 D N 3.948 124.482 120.400 0.223 0.000 2.383 318 D HA 0.033 3.799 4.640 -1.457 0.000 0.245 318 D C 0.787 177.240 176.300 0.255 0.000 1.263 318 D CA 0.202 54.328 54.000 0.210 0.000 0.936 318 D CB 0.452 41.452 40.800 0.332 0.000 1.053 318 D HN 0.797 nan 8.370 nan 0.000 0.507 319 N N 3.396 122.170 118.700 0.123 0.000 2.272 319 N HA -0.214 3.652 4.740 -1.457 0.000 0.185 319 N C 0.915 176.582 175.510 0.262 0.000 1.014 319 N CA 1.084 54.275 53.050 0.235 0.000 0.870 319 N CB 0.054 38.585 38.487 0.072 0.000 0.975 319 N HN 0.559 nan 8.380 nan 0.000 0.433 320 E N -0.270 120.096 120.200 0.277 0.000 2.045 320 E HA -0.015 3.460 4.350 -1.457 0.000 0.190 320 E C 1.695 178.487 176.600 0.320 0.000 0.968 320 E CA 0.276 56.861 56.400 0.307 0.000 0.813 320 E CB -0.192 29.738 29.700 0.385 0.000 0.780 320 E HN 0.388 nan 8.360 nan 0.000 0.455 321 W N 1.292 122.655 121.300 0.106 0.000 2.443 321 W HA -0.020 3.762 4.660 -1.463 0.000 0.296 321 W C 1.973 178.499 176.519 0.013 0.000 1.202 321 W CA 1.357 58.683 57.345 -0.032 0.000 1.312 321 W CB -0.020 29.374 29.460 -0.110 0.000 1.120 321 W HN 0.116 nan 8.180 nan 0.000 0.536 322 G N -0.190 108.695 108.800 0.142 0.000 2.446 322 G HA2 -0.396 2.689 3.960 -1.457 0.000 0.217 322 G HA3 -0.396 2.689 3.960 -1.457 0.000 0.217 322 G C 1.267 176.155 174.900 -0.020 0.000 1.168 322 G CA 1.213 46.339 45.100 0.044 0.000 0.771 322 G HN 0.388 nan 8.290 nan 0.000 0.551 323 Y N 1.814 122.105 120.300 -0.014 0.000 2.200 323 Y HA -0.077 3.596 4.550 -1.461 0.000 0.290 323 Y C 3.138 178.978 175.900 -0.099 0.000 1.137 323 Y CA 1.715 59.800 58.100 -0.025 0.000 1.163 323 Y CB -0.101 38.392 38.460 0.055 0.000 0.988 323 Y HN 0.222 nan 8.280 nan 0.000 0.518 324 S N 0.446 116.117 115.700 -0.047 0.000 2.382 324 S HA -0.197 3.399 4.470 -1.457 0.000 0.228 324 S C 1.697 176.077 174.600 -0.367 0.000 1.027 324 S CA 1.382 59.475 58.200 -0.178 0.000 0.991 324 S CB -0.372 62.731 63.200 -0.162 0.000 0.823 324 S HN 0.591 nan 8.310 nan 0.000 0.469 325 N N 0.689 119.091 118.700 -0.497 0.000 2.270 325 N HA 0.015 3.880 4.740 -1.457 0.000 0.181 325 N C 1.714 177.016 175.510 -0.346 0.000 1.016 325 N CA 0.556 53.327 53.050 -0.465 0.000 0.870 325 N CB -0.031 38.143 38.487 -0.522 0.000 0.979 325 N HN 0.232 nan 8.380 nan 0.000 0.431 326 R N 1.086 121.372 120.500 -0.358 0.000 2.075 326 R HA 0.009 3.474 4.340 -1.457 0.000 0.232 326 R C 2.305 178.379 176.300 -0.377 0.000 1.126 326 R CA 0.454 56.339 56.100 -0.359 0.000 0.963 326 R CB -1.119 28.950 30.300 -0.385 0.000 0.858 326 R HN 0.079 nan 8.270 nan 0.000 0.435 327 V N 1.859 121.506 119.914 -0.445 0.000 2.324 327 V HA -0.245 3.001 4.120 -1.457 0.000 0.250 327 V C 2.492 178.449 176.094 -0.228 0.000 1.060 327 V CA 1.677 63.779 62.300 -0.329 0.000 1.042 327 V CB -0.478 31.186 31.823 -0.266 0.000 0.650 327 V HN 0.213 nan 8.190 nan 0.000 0.450 328 L N -0.490 120.599 121.223 -0.222 0.000 2.093 328 L HA -0.138 3.327 4.340 -1.457 0.000 0.208 328 L C 2.387 179.154 176.870 -0.171 0.000 1.085 328 L CA 1.381 56.115 54.840 -0.175 0.000 0.755 328 L CB -0.735 41.218 42.059 -0.177 0.000 0.904 328 L HN 0.345 nan 8.230 nan 0.000 0.435 329 D N 0.103 120.379 120.400 -0.206 0.000 2.117 329 D HA -0.193 3.573 4.640 -1.457 0.000 0.197 329 D C 2.079 178.266 176.300 -0.189 0.000 0.987 329 D CA 1.119 54.998 54.000 -0.203 0.000 0.829 329 D CB -0.115 40.528 40.800 -0.260 0.000 0.961 329 D HN 0.124 nan 8.370 nan 0.000 0.460 330 L N 1.092 122.188 121.223 -0.211 0.000 2.027 330 L HA -0.026 3.439 4.340 -1.457 0.000 0.206 330 L C 2.224 178.993 176.870 -0.169 0.000 1.074 330 L CA 1.654 56.379 54.840 -0.193 0.000 0.745 330 L CB -0.978 40.964 42.059 -0.195 0.000 0.898 330 L HN -0.026 nan 8.230 nan 0.000 0.433 331 A N -1.214 121.511 122.820 -0.159 0.000 1.948 331 A HA -0.194 3.252 4.320 -1.457 0.000 0.220 331 A C 2.290 179.802 177.584 -0.119 0.000 1.177 331 A CA 2.215 54.167 52.037 -0.142 0.000 0.636 331 A CB -1.114 17.813 19.000 -0.122 0.000 0.815 331 A HN 0.321 nan 8.150 nan 0.000 0.449 332 V N -0.721 119.136 119.914 -0.096 0.000 2.307 332 V HA -0.245 3.000 4.120 -1.457 0.000 0.245 332 V C 2.471 178.535 176.094 -0.050 0.000 1.045 332 V CA 2.045 64.306 62.300 -0.066 0.000 1.024 332 V CB -0.937 30.853 31.823 -0.056 0.000 0.651 332 V HN 0.784 nan 8.190 nan 0.000 0.449 333 H N 0.711 119.690 119.070 -0.151 0.000 2.321 333 H HA -0.150 3.533 4.556 -1.455 0.000 0.300 333 H C 2.314 177.538 175.328 -0.173 0.000 1.087 333 H CA 2.318 58.281 56.048 -0.141 0.000 1.319 333 H CB 0.095 29.762 29.762 -0.157 0.000 1.379 333 H HN 0.555 nan 8.280 nan 0.000 0.501 334 I N -1.266 119.117 120.570 -0.312 0.000 2.830 334 I HA -0.084 3.212 4.170 -1.457 0.000 0.263 334 I C 1.631 177.662 176.117 -0.143 0.000 1.230 334 I CA 1.322 62.359 61.300 -0.439 0.000 1.480 334 I CB -0.223 37.372 38.000 -0.674 0.000 1.095 334 I HN -0.004 nan 8.210 nan 0.000 0.455 335 T N 0.634 115.114 114.554 -0.124 0.000 3.009 335 T HA 0.095 3.571 4.350 -1.457 0.000 0.258 335 T C 0.991 175.653 174.700 -0.063 0.000 1.063 335 T CA 0.962 63.020 62.100 -0.069 0.000 1.139 335 T CB -0.041 68.790 68.868 -0.063 0.000 0.890 335 T HN 0.425 nan 8.240 nan 0.000 0.471 336 T N 0.000 114.499 114.554 -0.092 0.000 3.816 336 T HA 0.000 3.476 4.350 -1.457 0.000 0.228 336 T CA 0.000 62.051 62.100 -0.081 0.000 1.349 336 T CB 0.000 68.836 68.868 -0.054 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658