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 3ew4_1_A DATA FIRST_RESID 4 DATA SEQUENCE GSHPFDQAVV KDPTASYVDV KARRTFLQSG QLDDRLKAAL PKEYDcTTEA DATA SEQUENCE TPNPQQGEMV IPRRYLSGNH GPVNPDYEPV VTLYRDFEKI SATLGNLYVA DATA SEQUENCE TGKPVYATcL LNMLDKWAKA DALLNYDPKS QSWYQVEWSA ATAAFALSTM DATA SEQUENCE MAEPNVDTAQ RERVVKWLNR VARHQTSFPG GDTSCCNNHS YWRGQEATII DATA SEQUENCE GVISKDDELF RWGLGRYVQA MGLINEDGSF VHEMTRHEQS LHFQNYAMLP DATA SEQUENCE LTMIAETASR QGIDLYAYKE NGRDIHSARK FVFAAVKNPD LIKKYASEPQ DATA SEQUENCE DTRAFKPGRG DLNWIEYQRA RFGFADELGF MTVPIFDPRT GGSATLLAYK DATA SEQUENCE PQG 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 4 G C 0.000 174.920 174.900 0.033 0.000 0.946 4 G CA 0.000 45.116 45.100 0.026 0.000 0.502 5 S N 1.147 116.852 115.700 0.009 0.000 2.546 5 S HA 0.205 4.677 4.470 0.002 0.000 0.290 5 S C 1.005 175.549 174.600 -0.092 0.000 1.262 5 S CA -0.013 58.172 58.200 -0.026 0.000 1.083 5 S CB -0.317 62.832 63.200 -0.085 0.000 0.859 5 S HN 0.851 nan 8.310 nan 0.000 0.495 6 H N 3.488 122.516 119.070 -0.070 0.000 2.822 6 H HA 0.212 4.769 4.556 0.002 0.000 0.373 6 H C -1.927 173.267 175.328 -0.224 0.000 1.223 6 H CA -1.533 54.439 56.048 -0.127 0.000 1.436 6 H CB -0.199 29.505 29.762 -0.097 0.000 1.439 6 H HN 0.271 nan 8.280 nan 0.000 0.618 7 P HA -0.090 nan 4.420 nan 0.000 0.236 7 P C -0.306 176.578 177.300 -0.695 0.000 1.172 7 P CA 1.024 63.777 63.100 -0.578 0.000 0.759 7 P CB -0.164 31.106 31.700 -0.718 0.000 0.843 8 F N -0.213 119.765 119.950 0.047 0.000 2.654 8 F HA 0.119 4.647 4.527 0.002 0.000 0.303 8 F C 1.226 177.009 175.800 -0.027 0.000 1.099 8 F CA -0.441 57.610 58.000 0.085 0.000 1.270 8 F CB -0.211 38.875 39.000 0.145 0.000 1.024 8 F HN -0.099 nan 8.300 nan 0.000 0.548 9 D N -1.153 119.081 120.400 -0.276 0.000 2.363 9 D HA -0.106 4.535 4.640 0.002 0.000 0.220 9 D C 1.741 178.014 176.300 -0.044 0.000 0.994 9 D CA 0.636 54.494 54.000 -0.237 0.000 0.890 9 D CB -0.036 40.505 40.800 -0.432 0.000 0.906 9 D HN 0.062 nan 8.370 nan 0.000 0.530 10 Q N 0.071 119.867 119.800 -0.007 0.000 2.319 10 Q HA 0.395 4.736 4.340 0.002 0.000 0.209 10 Q C 0.175 176.237 176.000 0.104 0.000 0.884 10 Q CA -0.063 55.762 55.803 0.036 0.000 0.938 10 Q CB 0.450 29.196 28.738 0.013 0.000 1.098 10 Q HN 0.393 nan 8.270 nan 0.000 0.517 11 A N 0.600 123.518 122.820 0.163 0.000 2.462 11 A HA 0.421 4.743 4.320 0.002 0.000 0.243 11 A C 0.258 178.019 177.584 0.296 0.000 1.076 11 A CA -0.043 52.142 52.037 0.246 0.000 0.773 11 A CB 0.198 19.377 19.000 0.298 0.000 1.010 11 A HN 0.123 nan 8.150 nan 0.000 0.493 12 V N 0.044 120.120 119.914 0.270 0.000 3.141 12 V HA 0.736 4.857 4.120 0.002 0.000 0.312 12 V C -0.159 175.952 176.094 0.028 0.000 1.157 12 V CA -0.948 61.463 62.300 0.186 0.000 1.041 12 V CB 1.493 33.371 31.823 0.091 0.000 1.071 12 V HN 0.652 nan 8.190 nan 0.000 0.441 13 V N 2.575 122.383 119.914 -0.177 0.000 2.427 13 V HA 0.284 4.406 4.120 0.002 0.000 0.268 13 V C 1.117 177.108 176.094 -0.173 0.000 1.046 13 V CA 0.033 62.098 62.300 -0.392 0.000 0.970 13 V CB 0.416 31.985 31.823 -0.423 0.000 1.001 13 V HN 1.000 nan 8.190 nan 0.000 0.476 14 K N 2.198 122.517 120.400 -0.135 0.000 2.323 14 K HA 0.127 4.449 4.320 0.002 0.000 0.197 14 K C 0.081 176.648 176.600 -0.056 0.000 1.043 14 K CA 0.396 56.648 56.287 -0.059 0.000 0.997 14 K CB 0.369 32.857 32.500 -0.021 0.000 0.807 14 K HN 0.632 nan 8.250 nan 0.000 0.497 15 D N -0.346 120.006 120.400 -0.080 0.000 2.365 15 D HA 0.139 4.781 4.640 0.002 0.000 0.235 15 D C -2.496 173.770 176.300 -0.057 0.000 1.368 15 D CA -1.910 52.060 54.000 -0.049 0.000 1.001 15 D CB 1.729 42.516 40.800 -0.022 0.000 1.364 15 D HN -0.251 nan 8.370 nan 0.000 0.577 16 P HA 0.013 nan 4.420 nan 0.000 0.237 16 P C 1.017 178.314 177.300 -0.005 0.000 1.178 16 P CA 0.812 63.887 63.100 -0.041 0.000 0.766 16 P CB 0.189 31.871 31.700 -0.030 0.000 0.876 17 T N -5.076 109.481 114.554 0.006 0.000 3.069 17 T HA 0.369 4.720 4.350 0.002 0.000 0.252 17 T C 1.655 176.378 174.700 0.039 0.000 1.053 17 T CA 0.360 62.477 62.100 0.029 0.000 0.964 17 T CB -0.505 68.381 68.868 0.031 0.000 1.005 17 T HN -0.056 nan 8.240 nan 0.000 0.532 18 A N 1.217 124.053 122.820 0.027 0.000 2.067 18 A HA 0.353 4.674 4.320 0.002 0.000 0.219 18 A C 1.521 179.139 177.584 0.058 0.000 1.158 18 A CA 0.940 52.997 52.037 0.034 0.000 0.661 18 A CB -0.949 18.063 19.000 0.019 0.000 0.801 18 A HN 0.808 nan 8.150 nan 0.000 0.452 19 S N -2.700 113.056 115.700 0.094 0.000 3.251 19 S HA -0.299 4.173 4.470 0.002 0.000 0.633 19 S C 0.618 175.358 174.600 0.233 0.000 2.788 19 S CA 1.595 59.900 58.200 0.174 0.000 3.086 19 S CB -1.527 61.733 63.200 0.100 0.000 0.327 19 S HN 1.665 nan 8.310 nan 0.000 1.718 20 Y N -1.020 119.372 120.300 0.154 0.000 2.481 20 Y HA 0.823 5.374 4.550 0.002 0.000 0.247 20 Y C 0.333 176.295 175.900 0.103 0.000 1.151 20 Y CA 0.109 58.290 58.100 0.136 0.000 1.238 20 Y CB 0.263 38.830 38.460 0.177 0.000 1.179 20 Y HN 0.506 nan 8.280 nan 0.000 0.524 21 V N 0.614 120.406 119.914 -0.204 0.000 3.204 21 V HA 0.232 4.354 4.120 0.002 0.000 0.298 21 V C -1.576 174.460 176.094 -0.097 0.000 1.328 21 V CA -0.974 61.228 62.300 -0.163 0.000 1.035 21 V CB 2.205 33.854 31.823 -0.289 0.000 1.095 21 V HN 0.149 nan 8.190 nan 0.000 0.442 22 D N 3.080 123.451 120.400 -0.048 0.000 2.435 22 D HA 0.198 4.840 4.640 0.002 0.000 0.230 22 D C 1.061 177.347 176.300 -0.023 0.000 1.215 22 D CA 0.336 54.322 54.000 -0.024 0.000 0.947 22 D CB 1.231 42.022 40.800 -0.015 0.000 1.048 22 D HN 0.311 nan 8.370 nan 0.000 0.512 23 V N 4.847 124.752 119.914 -0.015 0.000 2.287 23 V HA -0.258 3.863 4.120 0.002 0.000 0.248 23 V C 2.507 178.601 176.094 0.001 0.000 1.053 23 V CA 1.453 63.754 62.300 0.000 0.000 1.027 23 V CB -0.282 31.576 31.823 0.058 0.000 0.646 23 V HN 0.517 nan 8.190 nan 0.000 0.447 24 K N 0.332 120.738 120.400 0.010 0.000 2.025 24 K HA -0.065 4.256 4.320 0.002 0.000 0.207 24 K C 2.325 178.930 176.600 0.009 0.000 1.049 24 K CA 1.579 57.869 56.287 0.005 0.000 0.933 24 K CB -0.623 31.885 32.500 0.014 0.000 0.714 24 K HN 0.473 nan 8.250 nan 0.000 0.438 25 A N 1.633 124.459 122.820 0.010 0.000 1.930 25 A HA -0.164 4.157 4.320 0.002 0.000 0.217 25 A C 2.197 179.805 177.584 0.041 0.000 1.175 25 A CA 1.513 53.561 52.037 0.019 0.000 0.627 25 A CB -0.323 18.677 19.000 0.001 0.000 0.815 25 A HN 0.156 nan 8.150 nan 0.000 0.443 26 R N 0.098 120.614 120.500 0.027 0.000 2.115 26 R HA -0.017 4.325 4.340 0.002 0.000 0.226 26 R C 2.191 178.548 176.300 0.094 0.000 1.100 26 R CA 1.680 57.817 56.100 0.062 0.000 0.980 26 R CB -0.566 29.746 30.300 0.020 0.000 0.875 26 R HN 0.553 nan 8.270 nan 0.000 0.445 27 R N -0.647 119.875 120.500 0.036 0.000 2.070 27 R HA -0.103 4.239 4.340 0.002 0.000 0.233 27 R C 1.620 177.931 176.300 0.018 0.000 1.137 27 R CA 2.189 58.294 56.100 0.008 0.000 0.945 27 R CB -0.559 29.717 30.300 -0.039 0.000 0.845 27 R HN 0.255 nan 8.270 nan 0.000 0.430 28 T N 0.830 115.402 114.554 0.029 0.000 2.653 28 T HA -0.236 4.116 4.350 0.002 0.000 0.268 28 T C 1.372 176.103 174.700 0.051 0.000 1.035 28 T CA 1.860 63.977 62.100 0.029 0.000 1.154 28 T CB -0.440 68.451 68.868 0.038 0.000 0.862 28 T HN 0.352 nan 8.240 nan 0.000 0.441 29 F N 1.337 121.264 119.950 -0.038 0.000 2.134 29 F HA 0.003 4.531 4.527 0.002 0.000 0.299 29 F C 1.953 177.729 175.800 -0.040 0.000 1.097 29 F CA 1.061 59.035 58.000 -0.042 0.000 1.264 29 F CB -0.308 38.661 39.000 -0.051 0.000 1.001 29 F HN 0.042 nan 8.300 nan 0.000 0.479 30 L N -0.183 121.006 121.223 -0.057 0.000 2.131 30 L HA -0.229 4.113 4.340 0.002 0.000 0.210 30 L C 2.260 179.007 176.870 -0.206 0.000 1.092 30 L CA 1.450 56.193 54.840 -0.161 0.000 0.759 30 L CB -0.633 41.415 42.059 -0.018 0.000 0.903 30 L HN 0.288 nan 8.230 nan 0.000 0.435 31 Q N -1.293 118.421 119.800 -0.145 0.000 2.339 31 Q HA -0.058 4.283 4.340 0.002 0.000 0.205 31 Q C 2.112 178.032 176.000 -0.133 0.000 0.925 31 Q CA 1.314 57.049 55.803 -0.114 0.000 0.898 31 Q CB 0.403 29.101 28.738 -0.066 0.000 1.013 31 Q HN 0.499 nan 8.270 nan 0.000 0.504 32 S N -1.620 113.981 115.700 -0.165 0.000 2.589 32 S HA 0.227 4.698 4.470 0.002 0.000 0.235 32 S C 0.918 175.392 174.600 -0.209 0.000 1.051 32 S CA -0.063 58.054 58.200 -0.138 0.000 0.978 32 S CB 0.577 63.735 63.200 -0.070 0.000 0.929 32 S HN 0.205 nan 8.310 nan 0.000 0.523 33 G N 0.996 109.538 108.800 -0.430 0.000 2.606 33 G HA2 0.358 4.319 3.960 0.002 0.000 0.252 33 G HA3 0.358 4.319 3.960 0.002 0.000 0.252 33 G C -0.616 174.008 174.900 -0.459 0.000 1.206 33 G CA -0.581 44.136 45.100 -0.640 0.000 0.861 33 G HN 0.456 nan 8.290 nan 0.000 0.561 34 Q N 0.299 119.932 119.800 -0.278 0.000 2.472 34 Q HA 0.227 4.569 4.340 0.002 0.000 0.227 34 Q C -0.598 175.329 176.000 -0.123 0.000 1.156 34 Q CA -0.757 54.961 55.803 -0.141 0.000 0.924 34 Q CB 0.145 28.857 28.738 -0.043 0.000 1.354 34 Q HN 0.142 nan 8.270 nan 0.000 0.525 35 L N 3.383 124.517 121.223 -0.148 0.000 2.418 35 L HA 0.243 4.584 4.340 0.002 0.000 0.265 35 L C 0.497 177.364 176.870 -0.004 0.000 1.143 35 L CA 0.069 54.862 54.840 -0.078 0.000 0.809 35 L CB 0.606 42.609 42.059 -0.092 0.000 1.124 35 L HN 0.680 nan 8.230 nan 0.000 0.456 36 D N -0.391 120.044 120.400 0.057 0.000 2.564 36 D HA 0.172 4.813 4.640 0.002 0.000 0.273 36 D C 0.300 176.639 176.300 0.064 0.000 1.192 36 D CA -0.495 53.547 54.000 0.070 0.000 1.080 36 D CB 0.517 41.386 40.800 0.116 0.000 1.160 36 D HN 0.385 nan 8.370 nan 0.000 0.607 37 D N -0.727 119.704 120.400 0.052 0.000 2.144 37 D HA -0.101 4.541 4.640 0.002 0.000 0.200 37 D C 1.908 178.227 176.300 0.032 0.000 0.978 37 D CA 0.666 54.684 54.000 0.030 0.000 0.833 37 D CB 0.108 40.917 40.800 0.016 0.000 0.961 37 D HN 0.332 nan 8.370 nan 0.000 0.470 38 R N 0.604 121.131 120.500 0.045 0.000 2.132 38 R HA -0.138 4.203 4.340 0.002 0.000 0.233 38 R C 2.598 178.925 176.300 0.045 0.000 1.125 38 R CA 0.957 57.062 56.100 0.008 0.000 0.914 38 R CB -0.720 29.543 30.300 -0.062 0.000 0.845 38 R HN 0.183 nan 8.270 nan 0.000 0.431 39 L N 0.861 122.180 121.223 0.160 0.000 2.013 39 L HA -0.278 4.064 4.340 0.002 0.000 0.212 39 L C 2.461 179.373 176.870 0.071 0.000 1.073 39 L CA 1.768 56.709 54.840 0.168 0.000 0.753 39 L CB -0.325 41.865 42.059 0.219 0.000 0.890 39 L HN 0.288 nan 8.230 nan 0.000 0.432 40 K N -0.566 119.861 120.400 0.045 0.000 2.103 40 K HA -0.172 4.149 4.320 0.002 0.000 0.207 40 K C 2.003 178.605 176.600 0.003 0.000 1.048 40 K CA 1.417 57.711 56.287 0.011 0.000 0.930 40 K CB -0.228 32.273 32.500 0.002 0.000 0.716 40 K HN 0.343 nan 8.250 nan 0.000 0.444 41 A N 0.948 123.770 122.820 0.004 0.000 2.066 41 A HA 0.023 4.345 4.320 0.002 0.000 0.218 41 A C 2.143 179.718 177.584 -0.015 0.000 1.157 41 A CA 1.428 53.458 52.037 -0.012 0.000 0.670 41 A CB -0.321 18.668 19.000 -0.019 0.000 0.804 41 A HN 0.310 nan 8.150 nan 0.000 0.453 42 A N -0.604 122.217 122.820 0.002 0.000 2.169 42 A HA 0.414 4.735 4.320 0.002 0.000 0.212 42 A C 0.814 178.401 177.584 0.004 0.000 1.153 42 A CA -0.195 51.846 52.037 0.007 0.000 0.756 42 A CB -0.380 18.640 19.000 0.032 0.000 0.813 42 A HN 0.422 nan 8.150 nan 0.000 0.471 43 L N 1.978 123.201 121.223 -0.001 0.000 2.453 43 L HA 0.231 4.573 4.340 0.002 0.000 0.272 43 L C -1.871 174.981 176.870 -0.030 0.000 1.182 43 L CA -1.459 53.375 54.840 -0.009 0.000 0.858 43 L CB 0.080 42.132 42.059 -0.012 0.000 1.120 43 L HN 0.189 nan 8.230 nan 0.000 0.474 44 P HA 0.193 nan 4.420 nan 0.000 0.284 44 P C -1.419 175.857 177.300 -0.040 0.000 1.253 44 P CA -0.853 62.211 63.100 -0.061 0.000 0.800 44 P CB 1.045 32.704 31.700 -0.069 0.000 0.961 45 K N 1.648 122.032 120.400 -0.027 0.000 2.276 45 K HA 0.243 4.564 4.320 0.002 0.000 0.283 45 K C 0.157 176.815 176.600 0.097 0.000 1.044 45 K CA -0.341 55.956 56.287 0.018 0.000 0.944 45 K CB 0.689 33.191 32.500 0.004 0.000 1.012 45 K HN 0.325 nan 8.250 nan 0.000 0.472 46 E N 1.938 122.204 120.200 0.111 0.000 2.422 46 E HA 0.077 4.428 4.350 0.002 0.000 0.260 46 E C -0.553 176.241 176.600 0.324 0.000 1.108 46 E CA -0.028 56.491 56.400 0.198 0.000 0.943 46 E CB 0.239 30.057 29.700 0.197 0.000 0.961 46 E HN 0.738 nan 8.360 nan 0.000 0.443 47 Y N -2.066 118.347 120.300 0.188 0.000 2.702 47 Y HA 0.202 4.753 4.550 0.002 0.000 0.336 47 Y C -1.318 174.676 175.900 0.157 0.000 1.203 47 Y CA -1.420 56.756 58.100 0.127 0.000 1.072 47 Y CB 0.845 39.350 38.460 0.076 0.000 1.327 47 Y HN 0.252 nan 8.280 nan 0.000 0.456 48 D N 1.880 122.328 120.400 0.081 0.000 2.470 48 D HA 0.145 4.787 4.640 0.002 0.000 0.226 48 D C 1.051 177.319 176.300 -0.053 0.000 1.196 48 D CA -0.070 53.907 54.000 -0.038 0.000 0.979 48 D CB 0.397 41.215 40.800 0.031 0.000 1.059 48 D HN 0.809 nan 8.370 nan 0.000 0.515 49 c N 1.112 119.528 118.600 -0.305 0.000 2.448 49 c HA -0.066 4.505 4.570 0.002 0.000 0.280 49 c C 2.404 176.495 174.090 0.001 0.000 1.398 49 c CA 0.714 56.961 56.329 -0.137 0.000 1.774 49 c CB -1.568 40.820 42.510 -0.203 0.000 1.888 49 c HN 0.622 nan 8.230 nan 0.000 0.519 50 T N 0.092 114.619 114.554 -0.045 0.000 2.929 50 T HA -0.157 4.195 4.350 0.002 0.000 0.271 50 T C 1.501 176.214 174.700 0.021 0.000 1.085 50 T CA 2.317 64.407 62.100 -0.016 0.000 1.125 50 T CB -1.013 67.831 68.868 -0.041 0.000 0.874 50 T HN 0.791 nan 8.240 nan 0.000 0.494 51 T N -1.270 113.309 114.554 0.042 0.000 3.037 51 T HA 0.188 4.539 4.350 0.002 0.000 0.252 51 T C 0.718 175.468 174.700 0.083 0.000 1.073 51 T CA -0.211 61.922 62.100 0.056 0.000 1.091 51 T CB -0.296 68.604 68.868 0.053 0.000 0.935 51 T HN 0.652 nan 8.240 nan 0.000 0.488 52 E N 1.697 121.974 120.200 0.128 0.000 2.502 52 E HA 0.279 4.630 4.350 0.002 0.000 0.261 52 E C -0.324 176.342 176.600 0.110 0.000 0.974 52 E CA -0.302 56.189 56.400 0.151 0.000 0.936 52 E CB 0.304 30.157 29.700 0.255 0.000 0.926 52 E HN 0.510 nan 8.360 nan 0.000 0.459 53 A N 4.103 126.978 122.820 0.092 0.000 2.289 53 A HA 0.367 4.688 4.320 0.002 0.000 0.298 53 A C -0.036 177.606 177.584 0.097 0.000 1.208 53 A CA -0.193 51.893 52.037 0.083 0.000 0.845 53 A CB 0.731 19.769 19.000 0.063 0.000 1.125 53 A HN 0.682 nan 8.150 nan 0.000 0.517 54 T N 0.787 115.411 114.554 0.117 0.000 2.918 54 T HA 0.714 5.065 4.350 0.002 0.000 0.286 54 T C -2.921 171.896 174.700 0.196 0.000 1.026 54 T CA -2.177 60.013 62.100 0.149 0.000 1.031 54 T CB 1.210 70.172 68.868 0.157 0.000 1.046 54 T HN 0.332 nan 8.240 nan 0.000 0.479 55 P HA 0.240 nan 4.420 nan 0.000 0.266 55 P C -0.539 176.995 177.300 0.390 0.000 1.195 55 P CA -0.295 62.981 63.100 0.293 0.000 0.768 55 P CB 0.293 32.220 31.700 0.378 0.000 0.838 56 N N 3.062 121.860 118.700 0.164 0.000 2.487 56 N HA 0.356 5.097 4.740 0.002 0.000 0.292 56 N C -2.377 172.941 175.510 -0.320 0.000 1.108 56 N CA -1.854 51.192 53.050 -0.007 0.000 0.956 56 N CB 0.071 38.526 38.487 -0.052 0.000 1.176 56 N HN 0.300 nan 8.380 nan 0.000 0.484 57 P HA 0.080 nan 4.420 nan 0.000 0.274 57 P C -0.584 176.339 177.300 -0.628 0.000 1.231 57 P CA -0.271 62.023 63.100 -1.344 0.000 0.790 57 P CB 0.806 31.492 31.700 -1.689 0.000 0.951 58 Q N 0.894 120.414 119.800 -0.466 0.000 2.349 58 Q HA -0.065 4.276 4.340 0.002 0.000 0.287 58 Q C 0.907 176.794 176.000 -0.189 0.000 1.044 58 Q CA 0.194 55.867 55.803 -0.216 0.000 0.918 58 Q CB 0.236 28.933 28.738 -0.069 0.000 1.242 58 Q HN 0.423 nan 8.270 nan 0.000 0.405 59 Q N 1.524 121.247 119.800 -0.129 0.000 2.424 59 Q HA 0.069 4.410 4.340 0.002 0.000 0.204 59 Q C 0.524 176.484 176.000 -0.066 0.000 0.933 59 Q CA 1.225 56.961 55.803 -0.111 0.000 0.929 59 Q CB 0.419 29.101 28.738 -0.092 0.000 1.037 59 Q HN 0.776 nan 8.270 nan 0.000 0.511 60 G N -0.635 108.142 108.800 -0.039 0.000 3.244 60 G HA2 0.190 4.152 3.960 0.002 0.000 0.197 60 G HA3 0.190 4.152 3.960 0.002 0.000 0.197 60 G C -1.110 173.797 174.900 0.012 0.000 1.531 60 G CA -0.449 44.642 45.100 -0.015 0.000 0.747 60 G HN 0.231 nan 8.290 nan 0.000 0.763 61 E N 0.586 120.798 120.200 0.021 0.000 2.324 61 E HA 0.288 4.639 4.350 0.002 0.000 0.271 61 E C 0.296 176.940 176.600 0.073 0.000 1.028 61 E CA -0.132 56.295 56.400 0.045 0.000 0.890 61 E CB 0.536 30.255 29.700 0.031 0.000 1.004 61 E HN 0.284 nan 8.360 nan 0.000 0.431 62 M N 5.379 125.052 119.600 0.121 0.000 2.364 62 M HA 0.137 4.619 4.480 0.002 0.000 0.342 62 M C -1.428 174.934 176.300 0.103 0.000 1.601 62 M CA -0.148 55.232 55.300 0.134 0.000 1.156 62 M CB 0.129 32.832 32.600 0.171 0.000 1.912 62 M HN 0.312 nan 8.290 nan 0.000 0.460 63 V N 7.432 127.399 119.914 0.088 0.000 2.407 63 V HA 0.547 4.668 4.120 0.002 0.000 0.291 63 V C -0.395 175.746 176.094 0.078 0.000 1.018 63 V CA -0.604 61.739 62.300 0.071 0.000 0.842 63 V CB 1.392 33.250 31.823 0.059 0.000 0.996 63 V HN 0.734 nan 8.190 nan 0.000 0.426 64 I N 6.021 126.635 120.570 0.073 0.000 2.512 64 I HA 0.449 4.620 4.170 0.002 0.000 0.287 64 I C -2.527 173.675 176.117 0.142 0.000 1.069 64 I CA -1.876 59.487 61.300 0.104 0.000 1.056 64 I CB 3.119 41.167 38.000 0.081 0.000 1.229 64 I HN 0.444 nan 8.210 nan 0.000 0.429 65 P HA 0.093 nan 4.420 nan 0.000 0.270 65 P C -0.678 176.751 177.300 0.215 0.000 1.223 65 P CA -0.489 62.719 63.100 0.179 0.000 0.785 65 P CB 0.396 32.208 31.700 0.187 0.000 0.923 66 R N 2.629 123.195 120.500 0.111 0.000 2.734 66 R HA 0.099 4.440 4.340 0.002 0.000 0.266 66 R C 1.081 177.291 176.300 -0.151 0.000 1.044 66 R CA 0.037 56.158 56.100 0.036 0.000 1.128 66 R CB 0.370 30.702 30.300 0.053 0.000 1.010 66 R HN 0.466 nan 8.270 nan 0.000 0.461 67 R N 1.822 122.060 120.500 -0.437 0.000 2.062 67 R HA -0.035 4.307 4.340 0.002 0.000 0.229 67 R C -0.091 175.855 176.300 -0.591 0.000 1.128 67 R CA 0.939 56.434 56.100 -1.009 0.000 0.960 67 R CB -0.046 29.581 30.300 -1.121 0.000 0.855 67 R HN 0.660 nan 8.270 nan 0.000 0.432 68 Y N 0.381 120.582 120.300 -0.164 0.000 2.323 68 Y HA 0.122 4.673 4.550 0.002 0.000 0.331 68 Y C 0.879 176.741 175.900 -0.063 0.000 1.092 68 Y CA -0.926 57.119 58.100 -0.092 0.000 1.150 68 Y CB 1.525 39.949 38.460 -0.060 0.000 1.200 68 Y HN -0.041 nan 8.280 nan 0.000 0.472 69 L N 1.723 123.001 121.223 0.091 0.000 2.081 69 L HA -0.173 4.169 4.340 0.002 0.000 0.212 69 L C 0.562 177.452 176.870 0.034 0.000 1.080 69 L CA 1.438 56.304 54.840 0.043 0.000 0.754 69 L CB -0.850 41.222 42.059 0.022 0.000 0.893 69 L HN 0.733 nan 8.230 nan 0.000 0.433 70 S N -3.578 112.140 115.700 0.030 0.000 2.543 70 S HA 0.614 5.085 4.470 0.002 0.000 0.274 70 S C -0.036 174.533 174.600 -0.052 0.000 1.149 70 S CA -0.496 57.699 58.200 -0.009 0.000 0.866 70 S CB 1.181 64.356 63.200 -0.041 0.000 1.111 70 S HN 0.818 nan 8.310 nan 0.000 0.457 71 G N 2.851 111.634 108.800 -0.027 0.000 2.601 71 G HA2 -0.252 3.710 3.960 0.002 0.000 0.252 71 G HA3 -0.252 3.710 3.960 0.002 0.000 0.252 71 G C -0.007 174.858 174.900 -0.058 0.000 1.294 71 G CA 0.515 45.596 45.100 -0.031 0.000 0.912 71 G HN 1.941 nan 8.290 nan 0.000 0.574 72 N N 0.767 119.430 118.700 -0.062 0.000 2.238 72 N HA 0.245 4.987 4.740 0.002 0.000 0.222 72 N C 0.570 175.690 175.510 -0.650 0.000 1.133 72 N CA 1.127 54.022 53.050 -0.259 0.000 0.854 72 N CB 0.042 38.446 38.487 -0.138 0.000 1.041 72 N HN 1.275 nan 8.380 nan 0.000 0.510 73 H N -3.362 115.251 119.070 -0.762 0.000 3.001 73 H HA 0.603 5.160 4.556 0.003 0.000 0.266 73 H C 0.386 175.596 175.328 -0.197 0.000 1.532 73 H CA -0.293 55.351 56.048 -0.675 0.000 1.187 73 H CB 0.528 30.144 29.762 -0.244 0.000 1.881 73 H HN 0.196 nan 8.280 nan 0.000 0.643 74 G N 0.352 109.074 108.800 -0.130 0.000 2.584 74 G HA2 -0.155 3.806 3.960 0.002 0.000 0.229 74 G HA3 -0.155 3.806 3.960 0.002 0.000 0.229 74 G C -2.584 172.384 174.900 0.113 0.000 1.320 74 G CA -0.420 44.629 45.100 -0.084 0.000 0.891 74 G HN 0.779 nan 8.290 nan 0.000 0.573 75 P HA 0.388 nan 4.420 nan 0.000 0.266 75 P C 0.400 177.740 177.300 0.066 0.000 1.195 75 P CA -0.116 63.016 63.100 0.053 0.000 0.768 75 P CB 0.704 32.415 31.700 0.018 0.000 0.838 76 V N 3.501 123.417 119.914 0.004 0.000 2.775 76 V HA 0.037 4.158 4.120 0.002 0.000 0.299 76 V C 1.248 177.329 176.094 -0.022 0.000 1.062 76 V CA -0.345 61.905 62.300 -0.082 0.000 1.063 76 V CB 0.116 31.880 31.823 -0.099 0.000 0.994 76 V HN 0.613 nan 8.190 nan 0.000 0.483 77 N N 4.500 123.182 118.700 -0.029 0.000 2.431 77 N HA 0.111 4.852 4.740 0.002 0.000 0.265 77 N C -1.756 173.808 175.510 0.090 0.000 1.184 77 N CA -1.280 51.792 53.050 0.036 0.000 0.943 77 N CB 1.243 39.755 38.487 0.042 0.000 1.080 77 N HN 0.379 nan 8.380 nan 0.000 0.477 78 P HA -0.146 nan 4.420 nan 0.000 0.217 78 P C 0.177 177.517 177.300 0.066 0.000 1.148 78 P CA 1.083 64.216 63.100 0.055 0.000 0.828 78 P CB 0.246 31.967 31.700 0.036 0.000 0.783 79 D N -2.490 117.958 120.400 0.079 0.000 2.312 79 D HA -0.142 4.500 4.640 0.002 0.000 0.211 79 D C 1.698 178.062 176.300 0.107 0.000 0.964 79 D CA 0.712 54.759 54.000 0.078 0.000 0.877 79 D CB -0.625 40.221 40.800 0.077 0.000 0.924 79 D HN 0.223 nan 8.370 nan 0.000 0.515 80 Y N 1.844 122.149 120.300 0.008 0.000 2.092 80 Y HA -0.160 4.391 4.550 0.002 0.000 0.282 80 Y C 2.334 178.247 175.900 0.022 0.000 1.126 80 Y CA 1.882 59.989 58.100 0.012 0.000 1.111 80 Y CB -0.396 38.052 38.460 -0.019 0.000 0.987 80 Y HN -0.114 nan 8.280 nan 0.000 0.489 81 E N -0.131 119.978 120.200 -0.152 0.000 2.070 81 E HA -0.215 4.136 4.350 0.002 0.000 0.197 81 E C -0.588 175.911 176.600 -0.169 0.000 1.004 81 E CA 1.926 58.176 56.400 -0.249 0.000 0.805 81 E CB -0.915 28.742 29.700 -0.071 0.000 0.744 81 E HN 0.367 nan 8.360 nan 0.000 0.451 82 P HA -0.171 nan 4.420 nan 0.000 0.217 82 P C 1.127 178.406 177.300 -0.035 0.000 1.148 82 P CA 1.160 64.236 63.100 -0.040 0.000 0.828 82 P CB 0.107 31.801 31.700 -0.011 0.000 0.783 83 V N -0.768 119.115 119.914 -0.051 0.000 2.599 83 V HA -0.107 4.014 4.120 0.002 0.000 0.245 83 V C 2.389 178.514 176.094 0.051 0.000 1.046 83 V CA 1.553 63.858 62.300 0.008 0.000 1.065 83 V CB -1.205 30.640 31.823 0.035 0.000 0.703 83 V HN 0.022 nan 8.190 nan 0.000 0.464 84 V N -2.461 117.404 119.914 -0.082 0.000 3.141 84 V HA -0.131 3.990 4.120 0.002 0.000 0.265 84 V C 2.162 178.329 176.094 0.120 0.000 1.126 84 V CA 1.868 64.193 62.300 0.042 0.000 1.141 84 V CB -1.466 30.216 31.823 -0.234 0.000 0.743 84 V HN 0.494 nan 8.190 nan 0.000 0.492 85 T N 1.668 116.235 114.554 0.023 0.000 2.685 85 T HA -0.247 4.104 4.350 0.002 0.000 0.268 85 T C 1.794 176.536 174.700 0.071 0.000 1.034 85 T CA 2.450 64.568 62.100 0.031 0.000 1.149 85 T CB -0.460 68.411 68.868 0.005 0.000 0.860 85 T HN 0.532 nan 8.240 nan 0.000 0.449 86 L N 0.093 121.344 121.223 0.046 0.000 2.012 86 L HA -0.114 4.228 4.340 0.002 0.000 0.210 86 L C 2.075 178.944 176.870 -0.002 0.000 1.073 86 L CA 1.787 56.606 54.840 -0.034 0.000 0.748 86 L CB -0.725 41.205 42.059 -0.216 0.000 0.891 86 L HN 0.323 nan 8.230 nan 0.000 0.431 87 Y N -0.290 120.136 120.300 0.210 0.000 2.200 87 Y HA -0.109 4.442 4.550 0.002 0.000 0.290 87 Y C 2.664 178.704 175.900 0.233 0.000 1.137 87 Y CA 1.383 59.636 58.100 0.254 0.000 1.163 87 Y CB -0.399 38.185 38.460 0.207 0.000 0.988 87 Y HN 0.105 nan 8.280 nan 0.000 0.518 88 R N 0.143 120.808 120.500 0.274 0.000 2.105 88 R HA -0.168 4.173 4.340 0.002 0.000 0.239 88 R C 1.448 177.837 176.300 0.150 0.000 1.135 88 R CA 1.567 57.769 56.100 0.169 0.000 0.967 88 R CB -0.445 29.908 30.300 0.089 0.000 0.861 88 R HN 0.374 nan 8.270 nan 0.000 0.442 89 D N 0.559 121.046 120.400 0.145 0.000 2.084 89 D HA -0.177 4.464 4.640 0.002 0.000 0.194 89 D C 1.573 177.954 176.300 0.135 0.000 0.990 89 D CA 1.031 55.105 54.000 0.122 0.000 0.826 89 D CB -0.409 40.458 40.800 0.112 0.000 0.971 89 D HN 0.069 nan 8.370 nan 0.000 0.453 90 F N 1.833 121.783 119.950 -0.000 0.000 2.087 90 F HA -0.239 4.289 4.527 0.002 0.000 0.299 90 F C 2.195 177.953 175.800 -0.070 0.000 1.100 90 F CA 1.797 59.724 58.000 -0.123 0.000 1.226 90 F CB -0.138 38.656 39.000 -0.343 0.000 0.983 90 F HN -0.050 nan 8.300 nan 0.000 0.479 91 E N -0.049 120.210 120.200 0.097 0.000 2.072 91 E HA -0.230 4.121 4.350 0.002 0.000 0.191 91 E C 2.238 178.830 176.600 -0.013 0.000 0.985 91 E CA 1.249 57.657 56.400 0.014 0.000 0.801 91 E CB -0.219 29.570 29.700 0.147 0.000 0.750 91 E HN 0.380 nan 8.360 nan 0.000 0.452 92 K N 0.752 121.189 120.400 0.062 0.000 2.057 92 K HA -0.118 4.204 4.320 0.002 0.000 0.206 92 K C 2.033 178.704 176.600 0.118 0.000 1.050 92 K CA 0.974 57.353 56.287 0.152 0.000 0.935 92 K CB -0.008 32.585 32.500 0.155 0.000 0.715 92 K HN 0.090 nan 8.250 nan 0.000 0.439 93 I N 0.603 121.185 120.570 0.019 0.000 2.315 93 I HA -0.236 3.935 4.170 0.002 0.000 0.248 93 I C 2.298 178.405 176.117 -0.017 0.000 1.117 93 I CA 0.784 62.092 61.300 0.013 0.000 1.404 93 I CB -0.192 37.806 38.000 -0.002 0.000 1.071 93 I HN 0.097 nan 8.210 nan 0.000 0.419 94 S N 0.762 116.366 115.700 -0.160 0.000 2.359 94 S HA -0.212 4.259 4.470 0.002 0.000 0.224 94 S C 2.274 176.878 174.600 0.006 0.000 1.035 94 S CA 1.604 59.701 58.200 -0.171 0.000 1.018 94 S CB -0.358 62.614 63.200 -0.381 0.000 0.876 94 S HN 0.555 nan 8.310 nan 0.000 0.448 95 A N 0.910 123.771 122.820 0.067 0.000 1.898 95 A HA -0.095 4.227 4.320 0.002 0.000 0.216 95 A C 2.318 180.061 177.584 0.266 0.000 1.181 95 A CA 2.025 54.160 52.037 0.163 0.000 0.620 95 A CB -1.318 17.744 19.000 0.104 0.000 0.819 95 A HN 0.490 nan 8.150 nan 0.000 0.442 96 T N 0.623 115.341 114.554 0.273 0.000 2.684 96 T HA -0.129 4.222 4.350 0.002 0.000 0.267 96 T C 1.792 176.559 174.700 0.110 0.000 1.036 96 T CA 1.628 63.834 62.100 0.177 0.000 1.148 96 T CB -0.404 68.522 68.868 0.096 0.000 0.863 96 T HN 0.372 nan 8.240 nan 0.000 0.436 97 L N 0.502 121.793 121.223 0.113 0.000 2.141 97 L HA 0.046 4.388 4.340 0.002 0.000 0.209 97 L C 2.973 179.916 176.870 0.122 0.000 1.094 97 L CA 1.106 56.002 54.840 0.093 0.000 0.763 97 L CB -0.823 41.310 42.059 0.124 0.000 0.908 97 L HN 0.360 nan 8.230 nan 0.000 0.437 98 G N -0.308 108.581 108.800 0.148 0.000 2.402 98 G HA2 -0.233 3.729 3.960 0.002 0.000 0.216 98 G HA3 -0.233 3.729 3.960 0.002 0.000 0.216 98 G C 1.347 176.378 174.900 0.217 0.000 1.162 98 G CA 0.723 45.944 45.100 0.201 0.000 0.777 98 G HN 0.417 nan 8.290 nan 0.000 0.539 99 N N -0.048 118.759 118.700 0.178 0.000 2.142 99 N HA 0.018 4.759 4.740 0.002 0.000 0.186 99 N C 2.240 177.777 175.510 0.045 0.000 1.023 99 N CA 0.389 53.525 53.050 0.143 0.000 0.852 99 N CB -0.113 38.481 38.487 0.179 0.000 0.998 99 N HN 0.202 nan 8.380 nan 0.000 0.424 100 L N 0.177 121.364 121.223 -0.062 0.000 2.042 100 L HA -0.235 4.106 4.340 0.002 0.000 0.210 100 L C 2.385 179.173 176.870 -0.138 0.000 1.076 100 L CA 1.321 55.990 54.840 -0.285 0.000 0.749 100 L CB -0.495 41.071 42.059 -0.822 0.000 0.893 100 L HN 0.287 nan 8.230 nan 0.000 0.432 101 Y N -0.201 120.070 120.300 -0.048 0.000 2.181 101 Y HA -0.262 4.289 4.550 0.002 0.000 0.288 101 Y C 2.354 178.297 175.900 0.072 0.000 1.146 101 Y CA 1.785 59.949 58.100 0.107 0.000 1.164 101 Y CB -0.125 38.413 38.460 0.131 0.000 0.982 101 Y HN -0.134 nan 8.280 nan 0.000 0.515 102 V N 0.332 120.280 119.914 0.056 0.000 2.358 102 V HA -0.292 3.830 4.120 0.002 0.000 0.246 102 V C 2.576 178.612 176.094 -0.097 0.000 1.047 102 V CA 1.781 64.057 62.300 -0.040 0.000 1.035 102 V CB -1.356 30.507 31.823 0.066 0.000 0.658 102 V HN 0.576 nan 8.190 nan 0.000 0.452 103 A N 0.136 122.922 122.820 -0.057 0.000 2.067 103 A HA -0.111 4.211 4.320 0.002 0.000 0.217 103 A C 2.332 179.877 177.584 -0.065 0.000 1.156 103 A CA 2.031 54.039 52.037 -0.049 0.000 0.683 103 A CB -0.418 18.563 19.000 -0.032 0.000 0.808 103 A HN 0.633 nan 8.150 nan 0.000 0.455 104 T N -6.482 108.024 114.554 -0.080 0.000 2.964 104 T HA 0.413 4.764 4.350 0.002 0.000 0.249 104 T C 1.491 176.138 174.700 -0.088 0.000 1.000 104 T CA 1.148 63.229 62.100 -0.031 0.000 0.992 104 T CB 0.146 69.072 68.868 0.096 0.000 1.087 104 T HN 1.633 nan 8.240 nan 0.000 0.489 105 G N 1.920 110.568 108.800 -0.253 0.000 2.162 105 G HA2 -0.262 3.700 3.960 0.002 0.000 0.260 105 G HA3 -0.262 3.700 3.960 0.002 0.000 0.260 105 G C -0.086 174.731 174.900 -0.138 0.000 0.976 105 G CA 0.279 45.157 45.100 -0.369 0.000 0.655 105 G HN 0.696 nan 8.290 nan 0.000 0.533 106 K N 0.741 121.156 120.400 0.024 0.000 2.349 106 K HA 0.370 4.691 4.320 0.002 0.000 0.289 106 K C -1.421 175.275 176.600 0.159 0.000 1.064 106 K CA -1.586 54.742 56.287 0.067 0.000 0.947 106 K CB 1.325 33.830 32.500 0.009 0.000 1.007 106 K HN -0.029 nan 8.250 nan 0.000 0.478 107 P HA -0.187 nan 4.420 nan 0.000 0.226 107 P C 1.160 178.471 177.300 0.018 0.000 1.146 107 P CA 0.490 63.678 63.100 0.147 0.000 0.773 107 P CB 0.248 31.993 31.700 0.076 0.000 0.772 108 V N -1.596 118.231 119.914 -0.144 0.000 2.515 108 V HA -0.251 3.871 4.120 0.002 0.000 0.250 108 V C 1.673 177.618 176.094 -0.248 0.000 1.058 108 V CA 1.798 63.942 62.300 -0.260 0.000 1.064 108 V CB -1.037 30.535 31.823 -0.419 0.000 0.675 108 V HN 0.040 nan 8.190 nan 0.000 0.461 109 Y N 0.720 121.045 120.300 0.041 0.000 2.314 109 Y HA 0.090 4.641 4.550 0.002 0.000 0.293 109 Y C 2.547 178.463 175.900 0.026 0.000 1.129 109 Y CA 1.015 59.134 58.100 0.032 0.000 1.201 109 Y CB -1.203 37.313 38.460 0.093 0.000 0.999 109 Y HN 0.311 nan 8.280 nan 0.000 0.541 110 A N -0.401 122.502 122.820 0.138 0.000 1.877 110 A HA -0.182 4.140 4.320 0.002 0.000 0.216 110 A C 2.300 179.877 177.584 -0.013 0.000 1.186 110 A CA 2.307 54.320 52.037 -0.040 0.000 0.620 110 A CB -1.208 17.684 19.000 -0.179 0.000 0.822 110 A HN 0.386 nan 8.150 nan 0.000 0.443 111 T N -1.002 113.548 114.554 -0.005 0.000 2.867 111 T HA -0.135 4.217 4.350 0.002 0.000 0.268 111 T C 1.837 176.541 174.700 0.007 0.000 1.057 111 T CA 1.366 63.462 62.100 -0.006 0.000 1.136 111 T CB -0.588 68.269 68.868 -0.018 0.000 0.874 111 T HN 0.573 nan 8.240 nan 0.000 0.466 112 c N 0.855 119.464 118.600 0.015 0.000 2.446 112 c HA 0.060 4.631 4.570 0.002 0.000 0.277 112 c C 2.574 176.692 174.090 0.046 0.000 1.275 112 c CA 0.089 56.438 56.329 0.034 0.000 1.727 112 c CB -1.242 41.296 42.510 0.048 0.000 2.010 112 c HN 0.468 nan 8.230 nan 0.000 0.486 113 L N 0.604 121.854 121.223 0.046 0.000 2.017 113 L HA -0.094 4.247 4.340 0.002 0.000 0.208 113 L C 2.303 179.192 176.870 0.031 0.000 1.073 113 L CA 1.865 56.721 54.840 0.027 0.000 0.745 113 L CB -0.731 41.340 42.059 0.021 0.000 0.894 113 L HN 0.279 nan 8.230 nan 0.000 0.432 114 L N -0.339 120.903 121.223 0.032 0.000 2.083 114 L HA -0.217 4.124 4.340 0.002 0.000 0.209 114 L C 2.337 179.236 176.870 0.050 0.000 1.083 114 L CA 1.135 56.001 54.840 0.043 0.000 0.752 114 L CB -0.778 41.296 42.059 0.026 0.000 0.899 114 L HN 0.381 nan 8.230 nan 0.000 0.433 115 N N -0.262 118.465 118.700 0.044 0.000 2.120 115 N HA -0.233 4.508 4.740 0.002 0.000 0.188 115 N C 1.825 177.383 175.510 0.081 0.000 1.024 115 N CA 1.581 54.662 53.050 0.052 0.000 0.852 115 N CB -0.244 38.270 38.487 0.045 0.000 1.003 115 N HN 0.377 nan 8.380 nan 0.000 0.424 116 M N 0.532 120.186 119.600 0.089 0.000 2.123 116 M HA -0.036 4.445 4.480 0.002 0.000 0.263 116 M C 1.812 178.226 176.300 0.191 0.000 1.069 116 M CA 1.129 56.515 55.300 0.143 0.000 1.133 116 M CB 0.037 32.683 32.600 0.077 0.000 1.356 116 M HN 0.014 nan 8.290 nan 0.000 0.415 117 L N 0.015 121.313 121.223 0.124 0.000 2.046 117 L HA -0.252 4.090 4.340 0.002 0.000 0.208 117 L C 2.206 179.095 176.870 0.030 0.000 1.077 117 L CA 1.580 56.516 54.840 0.160 0.000 0.747 117 L CB -1.149 41.040 42.059 0.217 0.000 0.896 117 L HN 0.374 nan 8.230 nan 0.000 0.432 118 D N 0.511 120.934 120.400 0.039 0.000 2.116 118 D HA -0.247 4.394 4.640 0.002 0.000 0.193 118 D C 2.177 178.445 176.300 -0.052 0.000 0.998 118 D CA 1.393 55.382 54.000 -0.017 0.000 0.836 118 D CB 0.031 40.839 40.800 0.014 0.000 0.951 118 D HN 0.079 nan 8.370 nan 0.000 0.449 119 K N -0.876 119.549 120.400 0.043 0.000 2.063 119 K HA -0.174 4.147 4.320 0.002 0.000 0.208 119 K C 2.247 178.837 176.600 -0.016 0.000 1.048 119 K CA 1.247 57.564 56.287 0.050 0.000 0.928 119 K CB -0.324 32.273 32.500 0.162 0.000 0.713 119 K HN 0.225 nan 8.250 nan 0.000 0.442 120 W N 0.523 121.665 121.300 -0.263 0.000 2.381 120 W HA -0.040 4.622 4.660 0.002 0.000 0.301 120 W C 2.417 178.435 176.519 -0.836 0.000 1.205 120 W CA 1.366 58.461 57.345 -0.417 0.000 1.285 120 W CB -0.729 28.548 29.460 -0.304 0.000 1.133 120 W HN 0.208 nan 8.180 nan 0.000 0.521 121 A N 0.366 122.597 122.820 -0.981 0.000 1.908 121 A HA -0.231 4.090 4.320 0.002 0.000 0.218 121 A C 1.915 179.158 177.584 -0.569 0.000 1.181 121 A CA 2.022 53.263 52.037 -1.326 0.000 0.627 121 A CB -0.670 17.904 19.000 -0.710 0.000 0.818 121 A HN 0.321 nan 8.150 nan 0.000 0.445 122 K N -0.445 119.765 120.400 -0.316 0.000 2.288 122 K HA 0.116 4.437 4.320 0.002 0.000 0.201 122 K C 1.702 178.208 176.600 -0.157 0.000 1.048 122 K CA 0.754 56.938 56.287 -0.172 0.000 0.956 122 K CB -0.149 32.284 32.500 -0.111 0.000 0.746 122 K HN 0.418 nan 8.250 nan 0.000 0.461 123 A N 1.205 123.900 122.820 -0.208 0.000 2.259 123 A HA -0.034 4.287 4.320 0.002 0.000 0.208 123 A C -0.284 177.230 177.584 -0.117 0.000 1.201 123 A CA 0.211 52.142 52.037 -0.177 0.000 0.824 123 A CB -0.050 18.794 19.000 -0.261 0.000 0.838 123 A HN 0.275 nan 8.150 nan 0.000 0.485 124 D N -0.946 119.400 120.400 -0.090 0.000 2.708 124 D HA -0.179 4.462 4.640 0.002 0.000 0.236 124 D C 0.495 176.910 176.300 0.191 0.000 1.146 124 D CA 1.057 55.102 54.000 0.075 0.000 0.662 124 D CB -1.515 39.322 40.800 0.061 0.000 1.059 124 D HN 0.717 nan 8.370 nan 0.000 0.428 125 A N -0.469 122.467 122.820 0.193 0.000 2.406 125 A HA 0.435 4.756 4.320 0.002 0.000 0.243 125 A C 1.651 179.564 177.584 0.549 0.000 1.082 125 A CA 0.467 52.666 52.037 0.270 0.000 0.786 125 A CB 0.346 19.424 19.000 0.130 0.000 1.029 125 A HN 0.635 nan 8.150 nan 0.000 0.495 126 L N -0.900 120.573 121.223 0.418 0.000 4.560 126 L HA -0.232 4.109 4.340 0.002 0.000 0.415 126 L C 0.695 177.840 176.870 0.459 0.000 1.123 126 L CA 0.526 55.592 54.840 0.376 0.000 0.991 126 L CB -1.920 40.346 42.059 0.346 0.000 2.127 126 L HN 0.743 nan 8.230 nan 0.000 0.765 127 L N -1.547 119.934 121.223 0.430 0.000 2.766 127 L HA 0.274 4.615 4.340 0.002 0.000 0.241 127 L C 0.815 177.735 176.870 0.084 0.000 1.080 127 L CA 0.201 55.226 54.840 0.309 0.000 0.909 127 L CB 0.335 42.483 42.059 0.149 0.000 1.277 127 L HN 0.211 nan 8.230 nan 0.000 0.510 128 N N 0.999 119.795 118.700 0.160 0.000 2.501 128 N HA 0.430 5.172 4.740 0.002 0.000 0.245 128 N C -1.478 174.124 175.510 0.153 0.000 0.974 128 N CA -0.071 52.991 53.050 0.019 0.000 0.941 128 N CB 1.259 39.762 38.487 0.027 0.000 1.122 128 N HN 0.076 nan 8.380 nan 0.000 0.507 129 Y N -1.863 118.464 120.300 0.046 0.000 2.641 129 Y HA 0.315 4.867 4.550 0.002 0.000 0.333 129 Y C -0.985 174.876 175.900 -0.065 0.000 1.174 129 Y CA -1.550 56.547 58.100 -0.005 0.000 1.057 129 Y CB 0.614 39.071 38.460 -0.006 0.000 1.322 129 Y HN 0.103 nan 8.280 nan 0.000 0.457 130 D N 3.820 124.255 120.400 0.059 0.000 2.339 130 D HA 0.242 4.883 4.640 0.002 0.000 0.256 130 D C -1.637 174.585 176.300 -0.130 0.000 1.214 130 D CA -2.591 51.357 54.000 -0.088 0.000 0.877 130 D CB 1.433 42.192 40.800 -0.069 0.000 1.111 130 D HN 0.388 nan 8.370 nan 0.000 0.478 131 P HA -0.128 nan 4.420 nan 0.000 0.228 131 P C 0.553 177.421 177.300 -0.721 0.000 1.151 131 P CA 0.738 63.344 63.100 -0.824 0.000 0.770 131 P CB 0.331 30.979 31.700 -1.752 0.000 0.786 132 K N 0.086 120.220 120.400 -0.444 0.000 2.404 132 K HA 0.123 4.444 4.320 0.002 0.000 0.194 132 K C 1.279 177.759 176.600 -0.199 0.000 1.023 132 K CA 0.213 56.303 56.287 -0.328 0.000 1.094 132 K CB 0.275 32.635 32.500 -0.234 0.000 0.841 132 K HN 0.264 nan 8.250 nan 0.000 0.523 133 S N -0.463 115.137 115.700 -0.167 0.000 2.730 133 S HA 0.119 4.590 4.470 0.002 0.000 0.284 133 S C 1.211 175.743 174.600 -0.114 0.000 1.153 133 S CA -0.525 57.625 58.200 -0.083 0.000 0.995 133 S CB 1.906 65.087 63.200 -0.032 0.000 1.058 133 S HN -0.020 nan 8.310 nan 0.000 0.552 134 Q N 1.063 120.867 119.800 0.007 0.000 2.248 134 Q HA -0.083 4.258 4.340 0.002 0.000 0.208 134 Q C 1.904 177.886 176.000 -0.030 0.000 0.984 134 Q CA 2.184 58.050 55.803 0.104 0.000 0.875 134 Q CB -0.952 27.898 28.738 0.186 0.000 0.910 134 Q HN 0.761 nan 8.270 nan 0.000 0.433 135 S N -0.708 114.928 115.700 -0.106 0.000 2.419 135 S HA -0.140 4.331 4.470 0.002 0.000 0.233 135 S C 1.058 175.359 174.600 -0.499 0.000 1.016 135 S CA 0.913 58.964 58.200 -0.248 0.000 0.974 135 S CB -0.553 62.544 63.200 -0.171 0.000 0.786 135 S HN 0.665 nan 8.310 nan 0.000 0.492 136 W N 1.844 122.712 121.300 -0.721 0.000 2.363 136 W HA -0.137 4.525 4.660 0.002 0.000 0.296 136 W C 1.434 177.526 176.519 -0.712 0.000 1.212 136 W CA 0.888 57.743 57.345 -0.817 0.000 1.260 136 W CB -0.632 28.416 29.460 -0.688 0.000 1.131 136 W HN 0.294 nan 8.180 nan 0.000 0.530 137 Y N 0.304 120.272 120.300 -0.555 0.000 2.133 137 Y HA -0.223 4.328 4.550 0.002 0.000 0.287 137 Y C 2.644 177.949 175.900 -0.992 0.000 1.134 137 Y CA 1.907 59.445 58.100 -0.937 0.000 1.133 137 Y CB -1.683 36.306 38.460 -0.784 0.000 0.987 137 Y HN -0.022 nan 8.280 nan 0.000 0.502 138 Q N 0.597 120.177 119.800 -0.367 0.000 2.152 138 Q HA -0.141 4.200 4.340 0.002 0.000 0.206 138 Q C 2.183 178.045 176.000 -0.229 0.000 0.985 138 Q CA 1.861 57.581 55.803 -0.140 0.000 0.863 138 Q CB -0.676 27.951 28.738 -0.184 0.000 0.904 138 Q HN 0.343 nan 8.270 nan 0.000 0.422 139 V N 1.644 121.324 119.914 -0.390 0.000 2.407 139 V HA -0.255 3.867 4.120 0.002 0.000 0.248 139 V C 2.294 178.241 176.094 -0.244 0.000 1.055 139 V CA 2.175 64.305 62.300 -0.284 0.000 1.049 139 V CB -0.989 30.615 31.823 -0.365 0.000 0.662 139 V HN 0.656 nan 8.190 nan 0.000 0.455 140 E N -0.737 119.206 120.200 -0.429 0.000 2.153 140 E HA -0.245 4.106 4.350 0.002 0.000 0.194 140 E C 2.049 178.546 176.600 -0.172 0.000 0.988 140 E CA 1.610 57.802 56.400 -0.346 0.000 0.811 140 E CB -0.287 29.124 29.700 -0.481 0.000 0.746 140 E HN 0.693 nan 8.360 nan 0.000 0.466 141 W N 1.387 122.637 121.300 -0.083 0.000 2.481 141 W HA 0.148 4.809 4.660 0.002 0.000 0.293 141 W C 2.502 179.040 176.519 0.032 0.000 1.201 141 W CA 0.655 57.956 57.345 -0.072 0.000 1.328 141 W CB -0.764 28.602 29.460 -0.156 0.000 1.112 141 W HN 0.111 nan 8.180 nan 0.000 0.546 142 S N 0.540 116.412 115.700 0.287 0.000 2.387 142 S HA -0.021 4.450 4.470 0.002 0.000 0.226 142 S C 2.071 176.841 174.600 0.283 0.000 1.026 142 S CA 1.313 59.716 58.200 0.338 0.000 0.972 142 S CB -0.441 62.975 63.200 0.359 0.000 0.814 142 S HN 0.174 nan 8.310 nan 0.000 0.477 143 A N 1.572 124.470 122.820 0.130 0.000 1.898 143 A HA 0.182 4.504 4.320 0.002 0.000 0.216 143 A C 2.323 179.908 177.584 0.001 0.000 1.181 143 A CA 1.569 53.619 52.037 0.021 0.000 0.620 143 A CB -0.982 17.960 19.000 -0.096 0.000 0.819 143 A HN 0.495 nan 8.150 nan 0.000 0.442 144 A N -1.044 121.790 122.820 0.023 0.000 1.898 144 A HA -0.038 4.283 4.320 0.002 0.000 0.216 144 A C 2.283 179.889 177.584 0.037 0.000 1.181 144 A CA 2.179 54.174 52.037 -0.069 0.000 0.620 144 A CB -1.256 17.773 19.000 0.048 0.000 0.819 144 A HN 0.410 nan 8.150 nan 0.000 0.442 145 T N 0.543 115.218 114.554 0.203 0.000 2.635 145 T HA -0.154 4.197 4.350 0.002 0.000 0.267 145 T C 2.232 177.012 174.700 0.133 0.000 1.040 145 T CA 2.048 64.281 62.100 0.222 0.000 1.156 145 T CB -0.556 68.413 68.868 0.168 0.000 0.863 145 T HN 0.618 nan 8.240 nan 0.000 0.430 146 A N 1.245 124.117 122.820 0.087 0.000 1.933 146 A HA 0.122 4.443 4.320 0.002 0.000 0.218 146 A C 2.613 180.228 177.584 0.051 0.000 1.175 146 A CA 1.952 54.012 52.037 0.038 0.000 0.628 146 A CB -1.047 18.043 19.000 0.150 0.000 0.814 146 A HN 0.534 nan 8.150 nan 0.000 0.444 147 A N -1.279 121.534 122.820 -0.012 0.000 1.930 147 A HA 0.076 4.397 4.320 0.002 0.000 0.217 147 A C 1.896 179.462 177.584 -0.031 0.000 1.175 147 A CA 1.366 53.360 52.037 -0.072 0.000 0.627 147 A CB -0.676 18.201 19.000 -0.205 0.000 0.815 147 A HN 0.420 nan 8.150 nan 0.000 0.443 148 F N 0.389 120.343 119.950 0.007 0.000 2.095 148 F HA -0.132 4.397 4.527 0.002 0.000 0.298 148 F C 2.811 178.721 175.800 0.183 0.000 1.104 148 F CA 0.866 58.860 58.000 -0.011 0.000 1.232 148 F CB -0.866 37.970 39.000 -0.274 0.000 0.987 148 F HN 0.265 nan 8.300 nan 0.000 0.475 149 A N -0.028 122.979 122.820 0.311 0.000 1.851 149 A HA -0.203 4.118 4.320 0.002 0.000 0.216 149 A C 2.134 179.820 177.584 0.170 0.000 1.195 149 A CA 1.762 53.939 52.037 0.233 0.000 0.622 149 A CB -1.310 17.768 19.000 0.130 0.000 0.831 149 A HN 0.335 nan 8.150 nan 0.000 0.444 150 L N 1.071 122.362 121.223 0.114 0.000 2.187 150 L HA -0.137 4.204 4.340 0.002 0.000 0.213 150 L C 2.567 179.486 176.870 0.081 0.000 1.100 150 L CA 2.667 57.548 54.840 0.068 0.000 0.765 150 L CB -0.716 41.385 42.059 0.069 0.000 0.904 150 L HN 0.530 nan 8.230 nan 0.000 0.437 151 S N -2.279 113.512 115.700 0.152 0.000 2.507 151 S HA -0.132 4.340 4.470 0.002 0.000 0.235 151 S C 1.757 176.452 174.600 0.158 0.000 0.988 151 S CA 1.035 59.331 58.200 0.160 0.000 0.944 151 S CB -1.135 62.207 63.200 0.237 0.000 0.762 151 S HN 0.686 nan 8.310 nan 0.000 0.526 152 T N -0.275 114.378 114.554 0.164 0.000 3.100 152 T HA 0.260 4.611 4.350 0.002 0.000 0.253 152 T C 1.202 175.972 174.700 0.117 0.000 1.118 152 T CA 0.252 62.457 62.100 0.175 0.000 1.058 152 T CB -0.483 68.544 68.868 0.266 0.000 0.953 152 T HN 0.667 nan 8.240 nan 0.000 0.515 153 M N -1.016 118.535 119.600 -0.081 0.000 2.603 153 M HA 0.522 5.003 4.480 0.002 0.000 0.380 153 M C 0.993 177.234 176.300 -0.098 0.000 1.158 153 M CA -0.450 54.680 55.300 -0.284 0.000 0.921 153 M CB 0.377 32.585 32.600 -0.653 0.000 1.417 153 M HN -0.094 nan 8.290 nan 0.000 0.523 154 M N 0.909 120.504 119.600 -0.008 0.000 2.394 154 M HA 0.137 4.618 4.480 0.002 0.000 0.264 154 M C 1.893 178.205 176.300 0.020 0.000 1.073 154 M CA 1.095 56.401 55.300 0.009 0.000 1.111 154 M CB -0.664 31.951 32.600 0.025 0.000 1.401 154 M HN 0.587 nan 8.290 nan 0.000 0.448 155 A N -0.403 122.441 122.820 0.039 0.000 2.238 155 A HA 0.056 4.377 4.320 0.002 0.000 0.210 155 A C 0.764 178.384 177.584 0.061 0.000 1.179 155 A CA -0.038 52.030 52.037 0.051 0.000 0.827 155 A CB -0.275 18.765 19.000 0.067 0.000 0.856 155 A HN 0.318 nan 8.150 nan 0.000 0.488 156 E N 1.642 121.875 120.200 0.055 0.000 2.328 156 E HA 0.142 4.493 4.350 0.002 0.000 0.265 156 E C -1.475 175.152 176.600 0.045 0.000 1.057 156 E CA -1.948 54.497 56.400 0.075 0.000 0.916 156 E CB 0.787 30.503 29.700 0.026 0.000 0.993 156 E HN 0.230 nan 8.360 nan 0.000 0.446 157 P HA -0.019 nan 4.420 nan 0.000 0.224 157 P C -0.373 176.944 177.300 0.029 0.000 1.157 157 P CA 0.508 63.629 63.100 0.035 0.000 0.799 157 P CB 0.328 32.050 31.700 0.036 0.000 0.809 158 N N 0.829 119.552 118.700 0.038 0.000 3.303 158 N HA 0.199 4.940 4.740 0.002 0.000 0.304 158 N C -0.183 175.338 175.510 0.017 0.000 1.302 158 N CA -0.086 52.980 53.050 0.027 0.000 1.213 158 N CB -0.213 38.293 38.487 0.031 0.000 1.481 158 N HN 0.094 nan 8.380 nan 0.000 0.546 159 V N -3.017 116.904 119.914 0.011 0.000 3.181 159 V HA 0.494 4.616 4.120 0.002 0.000 0.308 159 V C -0.336 175.762 176.094 0.006 0.000 1.214 159 V CA -1.272 61.030 62.300 0.003 0.000 1.053 159 V CB 2.086 33.905 31.823 -0.006 0.000 1.069 159 V HN -0.012 nan 8.190 nan 0.000 0.441 160 D N 2.118 122.522 120.400 0.006 0.000 2.346 160 D HA 0.129 4.770 4.640 0.002 0.000 0.267 160 D C 1.534 177.842 176.300 0.013 0.000 1.320 160 D CA 0.903 54.909 54.000 0.010 0.000 0.951 160 D CB 1.353 42.159 40.800 0.011 0.000 1.079 160 D HN 0.979 nan 8.370 nan 0.000 0.509 161 T N 1.312 115.875 114.554 0.014 0.000 2.904 161 T HA -0.065 4.286 4.350 0.002 0.000 0.267 161 T C 1.883 176.596 174.700 0.022 0.000 1.059 161 T CA 0.810 62.920 62.100 0.017 0.000 1.137 161 T CB -0.082 68.796 68.868 0.016 0.000 0.879 161 T HN 0.289 nan 8.240 nan 0.000 0.467 162 A N 1.666 124.498 122.820 0.020 0.000 1.877 162 A HA -0.165 4.156 4.320 0.002 0.000 0.216 162 A C 2.468 180.070 177.584 0.030 0.000 1.186 162 A CA 1.885 53.936 52.037 0.023 0.000 0.620 162 A CB -1.037 17.974 19.000 0.019 0.000 0.822 162 A HN 0.648 nan 8.150 nan 0.000 0.443 163 Q N -0.601 119.215 119.800 0.027 0.000 2.124 163 Q HA -0.211 4.131 4.340 0.002 0.000 0.202 163 Q C 2.323 178.351 176.000 0.047 0.000 0.977 163 Q CA 1.657 57.480 55.803 0.033 0.000 0.850 163 Q CB -0.186 28.568 28.738 0.026 0.000 0.901 163 Q HN 0.663 nan 8.270 nan 0.000 0.429 164 R N 0.002 120.526 120.500 0.040 0.000 2.115 164 R HA -0.156 4.186 4.340 0.002 0.000 0.230 164 R C 1.559 177.897 176.300 0.063 0.000 1.111 164 R CA 1.466 57.596 56.100 0.050 0.000 0.976 164 R CB 0.087 30.405 30.300 0.030 0.000 0.870 164 R HN 0.211 nan 8.270 nan 0.000 0.445 165 E N 0.708 120.940 120.200 0.054 0.000 2.051 165 E HA -0.152 4.199 4.350 0.002 0.000 0.192 165 E C 2.086 178.734 176.600 0.081 0.000 0.991 165 E CA 1.689 58.124 56.400 0.058 0.000 0.799 165 E CB 0.014 29.740 29.700 0.044 0.000 0.748 165 E HN 0.394 nan 8.360 nan 0.000 0.449 166 R N -0.263 120.285 120.500 0.080 0.000 2.115 166 R HA -0.040 4.301 4.340 0.002 0.000 0.230 166 R C 2.274 178.678 176.300 0.173 0.000 1.111 166 R CA 1.203 57.365 56.100 0.103 0.000 0.976 166 R CB -0.489 29.854 30.300 0.072 0.000 0.870 166 R HN 0.052 nan 8.270 nan 0.000 0.445 167 V N 1.019 121.039 119.914 0.178 0.000 2.358 167 V HA -0.184 3.938 4.120 0.002 0.000 0.246 167 V C 2.417 178.705 176.094 0.323 0.000 1.047 167 V CA 1.389 63.870 62.300 0.303 0.000 1.035 167 V CB -0.239 31.729 31.823 0.242 0.000 0.658 167 V HN 0.099 nan 8.190 nan 0.000 0.452 168 V N -0.091 119.934 119.914 0.185 0.000 2.255 168 V HA -0.308 3.813 4.120 0.002 0.000 0.247 168 V C 2.540 178.706 176.094 0.120 0.000 1.051 168 V CA 2.090 64.464 62.300 0.123 0.000 1.018 168 V CB -0.729 31.140 31.823 0.076 0.000 0.641 168 V HN 0.522 nan 8.190 nan 0.000 0.445 169 K N -1.224 119.256 120.400 0.134 0.000 2.044 169 K HA -0.298 4.024 4.320 0.002 0.000 0.210 169 K C 1.955 178.657 176.600 0.170 0.000 1.049 169 K CA 2.335 58.696 56.287 0.125 0.000 0.927 169 K CB -0.493 32.080 32.500 0.121 0.000 0.713 169 K HN 0.680 nan 8.250 nan 0.000 0.443 170 W N 1.974 123.307 121.300 0.057 0.000 2.338 170 W HA -0.184 4.478 4.660 0.002 0.000 0.304 170 W C 1.607 178.176 176.519 0.083 0.000 1.212 170 W CA 1.266 58.655 57.345 0.073 0.000 1.264 170 W CB -0.476 29.043 29.460 0.097 0.000 1.142 170 W HN -0.040 nan 8.180 nan 0.000 0.512 171 L N 0.593 121.734 121.223 -0.137 0.000 2.156 171 L HA -0.190 4.152 4.340 0.002 0.000 0.208 171 L C 2.365 179.104 176.870 -0.218 0.000 1.095 171 L CA 1.785 56.388 54.840 -0.395 0.000 0.770 171 L CB -1.010 40.933 42.059 -0.193 0.000 0.914 171 L HN 0.141 nan 8.230 nan 0.000 0.439 172 N N 0.002 118.651 118.700 -0.085 0.000 2.069 172 N HA -0.201 4.541 4.740 0.002 0.000 0.191 172 N C 2.049 177.522 175.510 -0.062 0.000 1.031 172 N CA 1.185 54.203 53.050 -0.054 0.000 0.852 172 N CB 0.097 38.579 38.487 -0.008 0.000 1.018 172 N HN 0.062 nan 8.380 nan 0.000 0.423 173 R N 0.084 120.556 120.500 -0.045 0.000 2.083 173 R HA -0.099 4.242 4.340 0.002 0.000 0.237 173 R C 2.119 178.398 176.300 -0.034 0.000 1.137 173 R CA 1.312 57.399 56.100 -0.021 0.000 0.951 173 R CB -0.923 29.396 30.300 0.031 0.000 0.851 173 R HN 0.207 nan 8.270 nan 0.000 0.434 174 V N 1.060 120.882 119.914 -0.153 0.000 2.287 174 V HA -0.272 3.849 4.120 0.002 0.000 0.248 174 V C 2.521 178.596 176.094 -0.031 0.000 1.053 174 V CA 2.097 64.323 62.300 -0.123 0.000 1.027 174 V CB -0.777 30.807 31.823 -0.398 0.000 0.646 174 V HN 0.406 nan 8.190 nan 0.000 0.447 175 A N -0.599 122.161 122.820 -0.100 0.000 1.968 175 A HA -0.134 4.187 4.320 0.002 0.000 0.217 175 A C 2.371 179.893 177.584 -0.103 0.000 1.169 175 A CA 1.221 53.201 52.037 -0.095 0.000 0.638 175 A CB -0.397 18.538 19.000 -0.108 0.000 0.812 175 A HN 0.486 nan 8.150 nan 0.000 0.446 176 R N -1.533 118.920 120.500 -0.078 0.000 2.075 176 R HA -0.127 4.214 4.340 0.002 0.000 0.232 176 R C 2.226 178.472 176.300 -0.091 0.000 1.126 176 R CA 1.587 57.618 56.100 -0.114 0.000 0.963 176 R CB -0.537 29.719 30.300 -0.074 0.000 0.858 176 R HN 0.760 nan 8.270 nan 0.000 0.435 177 H N 0.998 120.018 119.070 -0.082 0.000 2.293 177 H HA -0.080 4.477 4.556 0.002 0.000 0.300 177 H C 2.203 177.595 175.328 0.106 0.000 1.082 177 H CA 1.642 57.669 56.048 -0.036 0.000 1.308 177 H CB -0.009 29.783 29.762 0.050 0.000 1.375 177 H HN 0.031 nan 8.280 nan 0.000 0.495 178 Q N -0.212 119.689 119.800 0.167 0.000 2.096 178 Q HA -0.121 4.220 4.340 0.002 0.000 0.204 178 Q C 1.891 178.056 176.000 0.275 0.000 0.982 178 Q CA 2.213 58.208 55.803 0.319 0.000 0.850 178 Q CB -0.246 28.553 28.738 0.101 0.000 0.901 178 Q HN 0.725 nan 8.270 nan 0.000 0.422 179 T N -2.303 112.189 114.554 -0.103 0.000 3.129 179 T HA 0.024 4.375 4.350 0.002 0.000 0.251 179 T C 1.697 176.176 174.700 -0.369 0.000 1.117 179 T CA 0.729 62.622 62.100 -0.345 0.000 1.034 179 T CB -0.102 68.144 68.868 -1.036 0.000 0.968 179 T HN 0.245 nan 8.240 nan 0.000 0.526 180 S N 0.446 115.921 115.700 -0.377 0.000 2.515 180 S HA 0.155 4.626 4.470 0.002 0.000 0.231 180 S C 0.135 174.413 174.600 -0.537 0.000 0.987 180 S CA -0.401 57.484 58.200 -0.525 0.000 0.936 180 S CB -0.882 61.906 63.200 -0.687 0.000 0.766 180 S HN 0.519 nan 8.310 nan 0.000 0.528 181 F N 2.642 122.549 119.950 -0.072 0.000 2.415 181 F HA 0.436 4.965 4.527 0.003 0.000 0.348 181 F C -1.115 174.708 175.800 0.038 0.000 1.119 181 F CA -2.387 55.514 58.000 -0.164 0.000 1.069 181 F CB 1.416 40.071 39.000 -0.575 0.000 1.124 181 F HN -0.066 nan 8.300 nan 0.000 0.472 182 P HA 0.110 nan 4.420 nan 0.000 0.220 182 P C 0.494 177.925 177.300 0.218 0.000 1.152 182 P CA 1.067 64.282 63.100 0.191 0.000 0.812 182 P CB 0.455 32.213 31.700 0.097 0.000 0.792 183 G N -0.728 108.114 108.800 0.071 0.000 2.707 183 G HA2 0.102 4.063 3.960 0.002 0.000 0.686 183 G HA3 0.102 4.063 3.960 0.002 0.000 0.686 183 G C 0.171 175.102 174.900 0.052 0.000 1.315 183 G CA -0.727 44.440 45.100 0.111 0.000 0.832 183 G HN 0.457 nan 8.290 nan 0.000 0.573 184 G N -1.264 107.575 108.800 0.064 0.000 2.525 184 G HA2 0.429 4.391 3.960 0.002 0.000 0.276 184 G HA3 0.429 4.391 3.960 0.002 0.000 0.276 184 G C 0.688 175.602 174.900 0.023 0.000 1.388 184 G CA 0.730 45.848 45.100 0.031 0.000 1.050 184 G HN 0.675 nan 8.290 nan 0.000 0.520 185 D N -0.930 119.475 120.400 0.008 0.000 2.371 185 D HA -0.005 4.636 4.640 0.002 0.000 0.221 185 D C 2.326 178.587 176.300 -0.064 0.000 0.986 185 D CA 1.491 55.489 54.000 -0.004 0.000 0.899 185 D CB 0.250 41.059 40.800 0.014 0.000 0.902 185 D HN 0.416 nan 8.370 nan 0.000 0.530 186 T N -3.122 111.381 114.554 -0.084 0.000 3.182 186 T HA -0.038 4.313 4.350 0.002 0.000 0.244 186 T C 1.978 176.576 174.700 -0.170 0.000 0.981 186 T CA 0.521 62.496 62.100 -0.208 0.000 1.182 186 T CB -0.432 68.370 68.868 -0.109 0.000 1.043 186 T HN 0.021 nan 8.240 nan 0.000 0.424 187 S N 2.241 117.951 115.700 0.015 0.000 2.469 187 S HA -0.146 4.326 4.470 0.002 0.000 0.238 187 S C 2.353 177.039 174.600 0.143 0.000 0.998 187 S CA 0.937 59.226 58.200 0.148 0.000 0.957 187 S CB -1.702 61.724 63.200 0.377 0.000 0.764 187 S HN 0.856 nan 8.310 nan 0.000 0.514 188 C N -0.291 119.058 119.300 0.081 0.000 2.411 188 C HA 0.103 4.564 4.460 0.002 0.000 0.279 188 C C 2.137 177.128 174.990 0.001 0.000 1.288 188 C CA 0.175 59.245 59.018 0.086 0.000 1.764 188 C CB -2.005 25.764 27.740 0.048 0.000 1.974 188 C HN 0.707 nan 8.230 nan 0.000 0.498 189 C N 0.477 119.695 119.300 -0.138 0.000 4.100 189 C HA 0.250 4.711 4.460 0.002 0.000 0.393 189 C C 1.137 175.949 174.990 -0.298 0.000 1.619 189 C CA -0.129 58.791 59.018 -0.164 0.000 1.976 189 C CB -1.929 25.707 27.740 -0.173 0.000 2.992 189 C HN 0.878 nan 8.230 nan 0.000 0.694 190 N N 2.064 120.488 118.700 -0.460 0.000 2.547 190 N HA 0.083 4.824 4.740 0.002 0.000 0.301 190 N C 1.101 175.920 175.510 -1.152 0.000 1.328 190 N CA -0.007 52.714 53.050 -0.550 0.000 0.932 190 N CB -0.045 38.245 38.487 -0.328 0.000 1.104 190 N HN 0.250 nan 8.380 nan 0.000 0.548 191 N N -0.119 118.105 118.700 -0.794 0.000 2.205 191 N HA -0.268 4.473 4.740 0.002 0.000 0.186 191 N C 1.193 176.490 175.510 -0.355 0.000 1.015 191 N CA 1.469 54.110 53.050 -0.681 0.000 0.862 191 N CB -0.887 37.568 38.487 -0.055 0.000 0.986 191 N HN 0.518 nan 8.380 nan 0.000 0.429 192 H N 0.666 119.666 119.070 -0.118 0.000 2.422 192 H HA -0.041 4.516 4.556 0.002 0.000 0.298 192 H C 2.292 177.560 175.328 -0.101 0.000 1.098 192 H CA 1.284 57.326 56.048 -0.010 0.000 1.315 192 H CB -0.220 29.481 29.762 -0.102 0.000 1.382 192 H HN 0.372 nan 8.280 nan 0.000 0.523 193 S N 0.270 115.866 115.700 -0.172 0.000 2.383 193 S HA -0.166 4.305 4.470 0.002 0.000 0.229 193 S C 1.840 176.429 174.600 -0.018 0.000 1.030 193 S CA 1.147 59.282 58.200 -0.108 0.000 1.002 193 S CB -0.199 62.887 63.200 -0.189 0.000 0.829 193 S HN 0.345 nan 8.310 nan 0.000 0.467 194 Y N -0.533 119.691 120.300 -0.126 0.000 2.286 194 Y HA 0.146 4.697 4.550 0.002 0.000 0.293 194 Y C 2.090 177.866 175.900 -0.207 0.000 1.124 194 Y CA -0.507 57.437 58.100 -0.261 0.000 1.178 194 Y CB -1.454 36.740 38.460 -0.442 0.000 1.010 194 Y HN 0.333 nan 8.280 nan 0.000 0.536 195 W N 1.067 122.378 121.300 0.019 0.000 2.335 195 W HA -0.162 4.499 4.660 0.002 0.000 0.311 195 W C 2.498 179.018 176.519 0.000 0.000 1.213 195 W CA 1.545 58.900 57.345 0.016 0.000 1.274 195 W CB -0.352 29.115 29.460 0.013 0.000 1.148 195 W HN -0.123 nan 8.180 nan 0.000 0.498 196 R N -0.181 120.445 120.500 0.210 0.000 2.096 196 R HA -0.109 4.232 4.340 0.002 0.000 0.235 196 R C 2.466 178.953 176.300 0.311 0.000 1.127 196 R CA 1.337 57.554 56.100 0.194 0.000 0.968 196 R CB -1.292 29.157 30.300 0.248 0.000 0.861 196 R HN 0.327 nan 8.270 nan 0.000 0.440 197 G N 1.864 110.799 108.800 0.225 0.000 2.459 197 G HA2 -0.369 3.592 3.960 0.002 0.000 0.217 197 G HA3 -0.369 3.592 3.960 0.002 0.000 0.217 197 G C 1.399 176.352 174.900 0.088 0.000 1.183 197 G CA 1.006 46.175 45.100 0.115 0.000 0.776 197 G HN 0.503 nan 8.290 nan 0.000 0.552 198 Q N 0.272 120.110 119.800 0.063 0.000 2.124 198 Q HA -0.118 4.223 4.340 0.002 0.000 0.202 198 Q C 2.258 178.276 176.000 0.030 0.000 0.977 198 Q CA 1.873 57.711 55.803 0.057 0.000 0.850 198 Q CB -0.463 28.337 28.738 0.103 0.000 0.901 198 Q HN 0.642 nan 8.270 nan 0.000 0.429 199 E N 0.446 120.687 120.200 0.069 0.000 2.058 199 E HA -0.235 4.117 4.350 0.002 0.000 0.194 199 E C 1.899 178.494 176.600 -0.007 0.000 0.997 199 E CA 1.319 57.715 56.400 -0.006 0.000 0.801 199 E CB -0.250 29.456 29.700 0.011 0.000 0.746 199 E HN 0.528 nan 8.360 nan 0.000 0.450 200 A N 0.256 123.134 122.820 0.096 0.000 1.969 200 A HA -0.108 4.213 4.320 0.002 0.000 0.218 200 A C 2.331 179.990 177.584 0.125 0.000 1.169 200 A CA 1.782 53.895 52.037 0.127 0.000 0.635 200 A CB -0.671 18.537 19.000 0.347 0.000 0.810 200 A HN 0.353 nan 8.150 nan 0.000 0.445 201 T N -0.021 114.592 114.554 0.098 0.000 2.770 201 T HA -0.095 4.256 4.350 0.002 0.000 0.263 201 T C 1.835 176.627 174.700 0.153 0.000 1.039 201 T CA 1.479 63.670 62.100 0.151 0.000 1.142 201 T CB -0.284 68.615 68.868 0.052 0.000 0.868 201 T HN 0.341 nan 8.240 nan 0.000 0.435 202 I N 1.061 121.612 120.570 -0.030 0.000 2.353 202 I HA 0.059 4.230 4.170 0.002 0.000 0.248 202 I C 1.914 177.979 176.117 -0.088 0.000 1.119 202 I CA 0.811 62.039 61.300 -0.118 0.000 1.417 202 I CB -0.396 37.299 38.000 -0.507 0.000 1.078 202 I HN 0.224 nan 8.210 nan 0.000 0.421 203 I N 0.092 120.607 120.570 -0.091 0.000 2.439 203 I HA -0.120 4.051 4.170 0.002 0.000 0.251 203 I C 2.431 178.544 176.117 -0.008 0.000 1.139 203 I CA 1.096 62.358 61.300 -0.063 0.000 1.438 203 I CB -0.958 36.992 38.000 -0.083 0.000 1.085 203 I HN 0.324 nan 8.210 nan 0.000 0.427 204 G N 0.533 109.366 108.800 0.055 0.000 2.422 204 G HA2 -0.150 3.812 3.960 0.002 0.000 0.218 204 G HA3 -0.150 3.812 3.960 0.002 0.000 0.218 204 G C 1.690 176.591 174.900 0.000 0.000 1.140 204 G CA 0.598 45.754 45.100 0.093 0.000 0.775 204 G HN 0.203 nan 8.290 nan 0.000 0.545 205 V N 2.305 122.201 119.914 -0.030 0.000 2.223 205 V HA -0.190 3.931 4.120 0.002 0.000 0.244 205 V C 2.816 178.863 176.094 -0.079 0.000 1.045 205 V CA 1.902 64.114 62.300 -0.147 0.000 1.000 205 V CB -0.575 31.191 31.823 -0.096 0.000 0.635 205 V HN 0.612 nan 8.190 nan 0.000 0.445 206 I N 0.351 120.901 120.570 -0.033 0.000 2.567 206 I HA -0.133 4.038 4.170 0.002 0.000 0.257 206 I C 2.101 178.211 176.117 -0.011 0.000 1.184 206 I CA 2.071 63.363 61.300 -0.012 0.000 1.451 206 I CB -0.521 37.482 38.000 0.005 0.000 1.089 206 I HN 0.421 nan 8.210 nan 0.000 0.441 207 S N -0.559 115.132 115.700 -0.015 0.000 2.556 207 S HA 0.182 4.653 4.470 0.002 0.000 0.216 207 S C 0.846 175.440 174.600 -0.010 0.000 0.970 207 S CA -0.392 57.806 58.200 -0.003 0.000 0.912 207 S CB 0.028 63.229 63.200 0.002 0.000 0.790 207 S HN 0.372 nan 8.310 nan 0.000 0.504 208 K N 1.683 122.063 120.400 -0.034 0.000 3.162 208 K HA -0.131 4.190 4.320 0.002 0.000 0.268 208 K C -1.107 175.486 176.600 -0.012 0.000 1.062 208 K CA 0.742 57.004 56.287 -0.041 0.000 0.769 208 K CB -2.089 30.395 32.500 -0.026 0.000 1.274 208 K HN 0.665 nan 8.250 nan 0.000 0.478 209 D N 0.843 121.247 120.400 0.007 0.000 2.472 209 D HA 0.165 4.806 4.640 0.002 0.000 0.234 209 D C 0.598 176.964 176.300 0.111 0.000 1.088 209 D CA -0.406 53.623 54.000 0.048 0.000 0.882 209 D CB 0.621 41.448 40.800 0.044 0.000 1.037 209 D HN 0.027 nan 8.370 nan 0.000 0.520 210 D N 2.260 122.729 120.400 0.115 0.000 2.144 210 D HA -0.155 4.486 4.640 0.002 0.000 0.199 210 D C 1.427 177.885 176.300 0.263 0.000 0.984 210 D CA 0.705 54.835 54.000 0.218 0.000 0.834 210 D CB 0.590 41.490 40.800 0.167 0.000 0.955 210 D HN 0.513 nan 8.370 nan 0.000 0.465 211 E N 0.725 121.027 120.200 0.171 0.000 2.031 211 E HA -0.138 4.213 4.350 0.002 0.000 0.193 211 E C 2.272 178.992 176.600 0.200 0.000 0.994 211 E CA 0.286 56.783 56.400 0.162 0.000 0.800 211 E CB -0.422 29.339 29.700 0.101 0.000 0.752 211 E HN 0.172 nan 8.360 nan 0.000 0.447 212 L N 0.622 121.940 121.223 0.158 0.000 2.013 212 L HA -0.177 4.165 4.340 0.002 0.000 0.212 212 L C 2.314 179.342 176.870 0.264 0.000 1.073 212 L CA 1.558 56.492 54.840 0.158 0.000 0.753 212 L CB -0.909 41.200 42.059 0.083 0.000 0.890 212 L HN 0.121 nan 8.230 nan 0.000 0.432 213 F N 0.234 120.241 119.950 0.096 0.000 2.043 213 F HA -0.353 4.175 4.527 0.002 0.000 0.297 213 F C 2.572 178.438 175.800 0.111 0.000 1.121 213 F CA 1.947 59.995 58.000 0.080 0.000 1.199 213 F CB -0.128 38.904 39.000 0.053 0.000 0.968 213 F HN 0.041 nan 8.300 nan 0.000 0.478 214 R N -0.901 119.640 120.500 0.068 0.000 2.081 214 R HA -0.241 4.101 4.340 0.002 0.000 0.235 214 R C 2.013 178.351 176.300 0.064 0.000 1.131 214 R CA 1.832 57.945 56.100 0.022 0.000 0.960 214 R CB -1.187 29.230 30.300 0.196 0.000 0.856 214 R HN 0.552 nan 8.270 nan 0.000 0.436 215 W N 1.578 122.875 121.300 -0.005 0.000 2.321 215 W HA -0.160 4.501 4.660 0.002 0.000 0.306 215 W C 2.211 178.665 176.519 -0.109 0.000 1.217 215 W CA 2.016 59.351 57.345 -0.017 0.000 1.257 215 W CB -0.581 28.884 29.460 0.008 0.000 1.145 215 W HN 0.141 nan 8.180 nan 0.000 0.509 216 G N 0.414 109.301 108.800 0.145 0.000 2.418 216 G HA2 -0.274 3.687 3.960 0.002 0.000 0.217 216 G HA3 -0.274 3.687 3.960 0.002 0.000 0.217 216 G C 1.470 176.186 174.900 -0.305 0.000 1.158 216 G CA 1.314 46.401 45.100 -0.021 0.000 0.771 216 G HN 0.335 nan 8.290 nan 0.000 0.545 217 L N 0.815 121.773 121.223 -0.442 0.000 2.093 217 L HA 0.024 4.365 4.340 0.002 0.000 0.208 217 L C 3.170 179.664 176.870 -0.628 0.000 1.085 217 L CA 0.852 55.349 54.840 -0.572 0.000 0.755 217 L CB -0.876 40.805 42.059 -0.631 0.000 0.904 217 L HN 0.312 nan 8.230 nan 0.000 0.435 218 G N 0.275 108.590 108.800 -0.807 0.000 2.475 218 G HA2 -0.258 3.703 3.960 0.002 0.000 0.220 218 G HA3 -0.258 3.703 3.960 0.002 0.000 0.220 218 G C 1.689 176.239 174.900 -0.583 0.000 1.125 218 G CA 0.471 45.034 45.100 -0.895 0.000 0.755 218 G HN 0.208 nan 8.290 nan 0.000 0.565 219 R N -0.659 119.515 120.500 -0.543 0.000 2.115 219 R HA 0.012 4.354 4.340 0.002 0.000 0.226 219 R C 2.092 178.227 176.300 -0.276 0.000 1.100 219 R CA 0.712 56.585 56.100 -0.378 0.000 0.980 219 R CB -1.297 28.811 30.300 -0.320 0.000 0.875 219 R HN 0.578 nan 8.270 nan 0.000 0.445 220 Y N 1.225 121.271 120.300 -0.423 0.000 2.200 220 Y HA -0.192 4.359 4.550 0.002 0.000 0.290 220 Y C 2.207 177.893 175.900 -0.356 0.000 1.137 220 Y CA 1.293 59.139 58.100 -0.423 0.000 1.163 220 Y CB -0.045 38.146 38.460 -0.448 0.000 0.988 220 Y HN -0.240 nan 8.280 nan 0.000 0.518 221 V N 0.863 120.662 119.914 -0.193 0.000 2.287 221 V HA -0.385 3.736 4.120 0.002 0.000 0.248 221 V C 2.410 178.423 176.094 -0.134 0.000 1.053 221 V CA 2.348 64.518 62.300 -0.217 0.000 1.027 221 V CB -0.933 30.719 31.823 -0.286 0.000 0.646 221 V HN 0.513 nan 8.190 nan 0.000 0.447 222 Q N 0.008 119.709 119.800 -0.165 0.000 2.096 222 Q HA -0.306 4.035 4.340 0.002 0.000 0.208 222 Q C 2.219 178.162 176.000 -0.095 0.000 0.993 222 Q CA 2.571 58.318 55.803 -0.093 0.000 0.862 222 Q CB -0.318 28.371 28.738 -0.083 0.000 0.915 222 Q HN 0.637 nan 8.270 nan 0.000 0.416 223 A N 0.494 123.148 122.820 -0.277 0.000 1.902 223 A HA -0.165 4.156 4.320 0.002 0.000 0.217 223 A C 2.025 179.470 177.584 -0.231 0.000 1.181 223 A CA 1.541 53.324 52.037 -0.423 0.000 0.623 223 A CB -0.450 17.853 19.000 -1.160 0.000 0.818 223 A HN 0.445 nan 8.150 nan 0.000 0.443 224 M N -0.322 119.122 119.600 -0.260 0.000 2.267 224 M HA -0.115 4.366 4.480 0.002 0.000 0.263 224 M C 1.891 178.163 176.300 -0.046 0.000 1.063 224 M CA 1.270 56.494 55.300 -0.125 0.000 1.090 224 M CB -1.590 31.042 32.600 0.052 0.000 1.392 224 M HN 0.470 nan 8.290 nan 0.000 0.422 225 G N -0.758 108.034 108.800 -0.013 0.000 3.262 225 G HA2 0.319 4.281 3.960 0.002 0.000 0.228 225 G HA3 0.319 4.281 3.960 0.002 0.000 0.228 225 G C 0.981 175.873 174.900 -0.013 0.000 1.197 225 G CA -0.120 44.978 45.100 -0.003 0.000 0.819 225 G HN 0.438 nan 8.290 nan 0.000 0.531 226 L N 0.496 121.715 121.223 -0.007 0.000 3.358 226 L HA 0.450 4.791 4.340 0.002 0.000 0.301 226 L C -0.233 176.625 176.870 -0.019 0.000 1.276 226 L CA -0.150 54.695 54.840 0.008 0.000 1.028 226 L CB 0.671 42.798 42.059 0.113 0.000 1.421 226 L HN 0.035 nan 8.230 nan 0.000 0.604 227 I N 0.530 121.025 120.570 -0.124 0.000 2.321 227 I HA 0.216 4.387 4.170 0.002 0.000 0.291 227 I C 0.166 176.125 176.117 -0.262 0.000 0.998 227 I CA -0.469 60.651 61.300 -0.300 0.000 1.227 227 I CB 0.943 38.721 38.000 -0.370 0.000 1.368 227 I HN 0.166 nan 8.210 nan 0.000 0.466 228 N N 4.074 122.584 118.700 -0.316 0.000 2.371 228 N HA -0.064 4.677 4.740 0.002 0.000 0.243 228 N C 1.112 176.490 175.510 -0.220 0.000 1.287 228 N CA 0.054 52.958 53.050 -0.244 0.000 0.911 228 N CB 0.685 39.012 38.487 -0.268 0.000 1.142 228 N HN 0.546 nan 8.380 nan 0.000 0.451 229 E N 0.877 120.992 120.200 -0.142 0.000 2.114 229 E HA -0.241 4.110 4.350 0.002 0.000 0.199 229 E C 0.449 176.975 176.600 -0.123 0.000 1.008 229 E CA 1.923 58.257 56.400 -0.110 0.000 0.810 229 E CB -0.126 29.534 29.700 -0.068 0.000 0.739 229 E HN 0.666 nan 8.360 nan 0.000 0.456 230 D N -2.174 118.136 120.400 -0.151 0.000 2.340 230 D HA 0.114 4.755 4.640 0.002 0.000 0.220 230 D C 1.311 177.460 176.300 -0.251 0.000 1.039 230 D CA 0.814 54.737 54.000 -0.127 0.000 0.866 230 D CB 0.130 40.904 40.800 -0.044 0.000 0.913 230 D HN 0.333 nan 8.370 nan 0.000 0.523 231 G N -0.036 108.531 108.800 -0.388 0.000 2.213 231 G HA2 -0.251 3.711 3.960 0.002 0.000 0.226 231 G HA3 -0.251 3.711 3.960 0.002 0.000 0.226 231 G C 0.390 174.826 174.900 -0.772 0.000 0.992 231 G CA 0.160 44.998 45.100 -0.438 0.000 0.632 231 G HN 0.768 nan 8.290 nan 0.000 0.511 232 S N 0.218 115.251 115.700 -1.112 0.000 2.592 232 S HA 0.697 5.169 4.470 0.002 0.000 0.271 232 S C 0.057 174.208 174.600 -0.749 0.000 1.326 232 S CA -0.590 56.924 58.200 -1.144 0.000 1.024 232 S CB 1.019 63.344 63.200 -1.459 0.000 0.921 232 S HN 0.386 nan 8.310 nan 0.000 0.527 233 F N 1.451 121.211 119.950 -0.316 0.000 2.427 233 F HA 0.236 4.764 4.527 0.002 0.000 0.352 233 F C 1.652 177.301 175.800 -0.252 0.000 1.100 233 F CA -0.621 57.254 58.000 -0.208 0.000 1.191 233 F CB 0.762 39.729 39.000 -0.056 0.000 1.128 233 F HN 0.390 nan 8.300 nan 0.000 0.533 234 V N 2.336 122.204 119.914 -0.077 0.000 2.287 234 V HA -0.323 3.798 4.120 0.002 0.000 0.248 234 V C 1.745 177.708 176.094 -0.218 0.000 1.053 234 V CA 2.165 64.321 62.300 -0.240 0.000 1.027 234 V CB -0.848 30.767 31.823 -0.345 0.000 0.646 234 V HN 0.821 nan 8.190 nan 0.000 0.447 235 H N -0.661 118.422 119.070 0.022 0.000 2.535 235 H HA 0.023 4.581 4.556 0.002 0.000 0.273 235 H C 2.159 177.465 175.328 -0.036 0.000 0.983 235 H CA 0.755 56.791 56.048 -0.020 0.000 1.238 235 H CB 0.229 29.968 29.762 -0.037 0.000 1.412 235 H HN 0.383 nan 8.280 nan 0.000 0.562 236 E N 0.245 120.517 120.200 0.119 0.000 2.285 236 E HA -0.048 4.304 4.350 0.002 0.000 0.194 236 E C 1.380 178.032 176.600 0.086 0.000 0.997 236 E CA 0.383 56.859 56.400 0.126 0.000 0.845 236 E CB 0.064 29.915 29.700 0.252 0.000 0.782 236 E HN 0.460 nan 8.360 nan 0.000 0.491 237 M N 0.946 120.530 119.600 -0.028 0.000 2.686 237 M HA -0.016 4.465 4.480 0.002 0.000 0.246 237 M C 1.491 177.758 176.300 -0.055 0.000 1.096 237 M CA 0.921 56.156 55.300 -0.108 0.000 1.076 237 M CB -1.105 31.227 32.600 -0.447 0.000 1.504 237 M HN 0.056 nan 8.290 nan 0.000 0.524 238 T N -3.608 110.914 114.554 -0.055 0.000 3.105 238 T HA 0.172 4.523 4.350 0.002 0.000 0.253 238 T C 1.207 175.818 174.700 -0.148 0.000 1.047 238 T CA -0.214 61.820 62.100 -0.109 0.000 0.944 238 T CB 0.176 69.018 68.868 -0.042 0.000 1.016 238 T HN 0.097 nan 8.240 nan 0.000 0.544 239 R N 1.167 121.628 120.500 -0.065 0.000 2.391 239 R HA 0.255 4.596 4.340 0.002 0.000 0.249 239 R C 0.542 176.853 176.300 0.018 0.000 0.957 239 R CA -0.198 55.900 56.100 -0.003 0.000 1.093 239 R CB -0.997 29.374 30.300 0.119 0.000 1.156 239 R HN 0.602 nan 8.270 nan 0.000 0.526 240 H N 0.819 119.805 119.070 -0.141 0.000 1.452 240 H HA -0.237 4.320 4.556 0.003 0.000 0.090 240 H C 1.271 176.609 175.328 0.016 0.000 0.625 240 H CA 1.805 57.767 56.048 -0.144 0.000 1.901 240 H CB -0.832 28.631 29.762 -0.498 0.000 2.257 240 H HN 0.317 nan 8.280 nan 0.000 0.961 241 E N 2.627 122.958 120.200 0.219 0.000 2.478 241 E HA -0.103 4.248 4.350 0.002 0.000 0.198 241 E C 0.803 177.525 176.600 0.203 0.000 1.046 241 E CA 1.059 57.575 56.400 0.195 0.000 0.870 241 E CB -0.040 29.774 29.700 0.191 0.000 0.818 241 E HN 0.538 nan 8.360 nan 0.000 0.527 242 Q N 0.497 120.443 119.800 0.245 0.000 2.188 242 Q HA 0.256 4.597 4.340 0.002 0.000 0.212 242 Q C 1.177 177.440 176.000 0.437 0.000 0.846 242 Q CA -0.046 55.941 55.803 0.307 0.000 0.989 242 Q CB 0.928 29.903 28.738 0.394 0.000 1.114 242 Q HN 0.168 nan 8.270 nan 0.000 0.488 243 S N 1.194 117.084 115.700 0.318 0.000 2.368 243 S HA -0.106 4.366 4.470 0.002 0.000 0.224 243 S C 1.783 176.586 174.600 0.338 0.000 1.029 243 S CA 0.675 59.055 58.200 0.299 0.000 0.988 243 S CB 0.012 63.319 63.200 0.178 0.000 0.838 243 S HN 0.298 nan 8.310 nan 0.000 0.462 244 L N 1.491 122.906 121.223 0.319 0.000 2.056 244 L HA -0.026 4.315 4.340 0.002 0.000 0.207 244 L C 2.093 179.250 176.870 0.478 0.000 1.078 244 L CA 1.984 57.026 54.840 0.336 0.000 0.749 244 L CB -0.892 41.305 42.059 0.230 0.000 0.901 244 L HN 0.354 nan 8.230 nan 0.000 0.433 245 H N -1.339 117.932 119.070 0.335 0.000 2.352 245 H HA -0.223 4.335 4.556 0.003 0.000 0.299 245 H C 1.662 177.030 175.328 0.066 0.000 1.097 245 H CA 2.540 58.667 56.048 0.132 0.000 1.311 245 H CB -0.226 29.436 29.762 -0.166 0.000 1.377 245 H HN 0.389 nan 8.280 nan 0.000 0.504 246 F N -0.252 119.869 119.950 0.284 0.000 2.664 246 F HA 0.045 4.574 4.527 0.002 0.000 0.296 246 F C 2.564 178.498 175.800 0.223 0.000 1.125 246 F CA 0.784 58.920 58.000 0.227 0.000 1.444 246 F CB -0.181 38.945 39.000 0.209 0.000 1.114 246 F HN 0.273 nan 8.300 nan 0.000 0.576 247 Q N 0.933 120.986 119.800 0.421 0.000 2.084 247 Q HA -0.212 4.129 4.340 0.002 0.000 0.202 247 Q C 2.111 178.313 176.000 0.338 0.000 0.978 247 Q CA 2.008 58.068 55.803 0.429 0.000 0.844 247 Q CB -0.540 28.456 28.738 0.431 0.000 0.898 247 Q HN 0.375 nan 8.270 nan 0.000 0.426 248 N N -0.969 117.925 118.700 0.322 0.000 2.106 248 N HA -0.216 4.525 4.740 0.002 0.000 0.188 248 N C 1.781 177.352 175.510 0.102 0.000 1.029 248 N CA 1.319 54.532 53.050 0.271 0.000 0.848 248 N CB -0.344 38.406 38.487 0.437 0.000 1.007 248 N HN 0.465 nan 8.380 nan 0.000 0.423 249 Y N 1.268 121.533 120.300 -0.057 0.000 2.256 249 Y HA -0.200 4.351 4.550 0.003 0.000 0.288 249 Y C 2.429 178.314 175.900 -0.026 0.000 1.155 249 Y CA 1.527 59.623 58.100 -0.007 0.000 1.203 249 Y CB -0.123 38.344 38.460 0.013 0.000 0.980 249 Y HN 0.213 nan 8.280 nan 0.000 0.530 250 A N -0.308 122.495 122.820 -0.029 0.000 1.969 250 A HA -0.175 4.147 4.320 0.002 0.000 0.218 250 A C 2.060 179.348 177.584 -0.493 0.000 1.169 250 A CA 1.468 53.327 52.037 -0.297 0.000 0.635 250 A CB -0.530 18.174 19.000 -0.493 0.000 0.810 250 A HN 0.441 nan 8.150 nan 0.000 0.445 251 M N -0.327 118.970 119.600 -0.505 0.000 2.267 251 M HA -0.108 4.374 4.480 0.002 0.000 0.263 251 M C 1.981 177.887 176.300 -0.656 0.000 1.063 251 M CA 1.134 55.962 55.300 -0.786 0.000 1.090 251 M CB -1.394 30.169 32.600 -1.729 0.000 1.392 251 M HN 0.411 nan 8.290 nan 0.000 0.422 252 L N 0.095 120.989 121.223 -0.549 0.000 1.973 252 L HA -0.147 4.194 4.340 0.002 0.000 0.208 252 L C -0.236 176.306 176.870 -0.546 0.000 1.073 252 L CA 1.481 56.112 54.840 -0.350 0.000 0.746 252 L CB -2.255 39.658 42.059 -0.244 0.000 0.891 252 L HN 0.159 nan 8.230 nan 0.000 0.433 253 P HA -0.141 nan 4.420 nan 0.000 0.219 253 P C 1.937 178.996 177.300 -0.401 0.000 1.150 253 P CA 1.386 64.033 63.100 -0.755 0.000 0.814 253 P CB 0.067 31.118 31.700 -1.082 0.000 0.787 254 L N -0.787 120.188 121.223 -0.412 0.000 2.141 254 L HA -0.111 4.231 4.340 0.002 0.000 0.209 254 L C 2.444 179.248 176.870 -0.111 0.000 1.094 254 L CA 1.630 56.313 54.840 -0.262 0.000 0.763 254 L CB -1.357 40.453 42.059 -0.415 0.000 0.908 254 L HN 0.022 nan 8.230 nan 0.000 0.437 255 T N -0.697 113.790 114.554 -0.112 0.000 2.821 255 T HA -0.113 4.238 4.350 0.002 0.000 0.267 255 T C 1.917 176.571 174.700 -0.078 0.000 1.046 255 T CA 1.023 63.137 62.100 0.023 0.000 1.139 255 T CB -0.014 68.995 68.868 0.236 0.000 0.871 255 T HN 0.114 nan 8.240 nan 0.000 0.454 256 M N 0.559 120.071 119.600 -0.147 0.000 2.254 256 M HA 0.182 4.664 4.480 0.002 0.000 0.265 256 M C 2.176 178.443 176.300 -0.055 0.000 1.066 256 M CA 0.876 56.081 55.300 -0.159 0.000 1.123 256 M CB -1.177 31.362 32.600 -0.102 0.000 1.388 256 M HN 0.275 nan 8.290 nan 0.000 0.425 257 I N 0.247 120.760 120.570 -0.096 0.000 2.179 257 I HA -0.256 3.915 4.170 0.002 0.000 0.242 257 I C 2.602 178.565 176.117 -0.256 0.000 1.088 257 I CA 1.251 62.467 61.300 -0.140 0.000 1.357 257 I CB -0.627 37.273 38.000 -0.168 0.000 1.051 257 I HN 0.212 nan 8.210 nan 0.000 0.409 258 A N 0.418 123.001 122.820 -0.395 0.000 1.883 258 A HA -0.209 4.113 4.320 0.002 0.000 0.217 258 A C 2.249 179.701 177.584 -0.219 0.000 1.186 258 A CA 1.594 53.285 52.037 -0.577 0.000 0.624 258 A CB -0.467 17.859 19.000 -1.123 0.000 0.822 258 A HN 0.343 nan 8.150 nan 0.000 0.444 259 E N -0.301 119.863 120.200 -0.060 0.000 2.077 259 E HA -0.121 4.230 4.350 0.002 0.000 0.193 259 E C 2.207 178.858 176.600 0.085 0.000 0.989 259 E CA 1.769 58.212 56.400 0.072 0.000 0.800 259 E CB -0.875 28.828 29.700 0.004 0.000 0.746 259 E HN 0.644 nan 8.360 nan 0.000 0.452 260 T N 1.358 115.964 114.554 0.087 0.000 2.737 260 T HA -0.090 4.261 4.350 0.002 0.000 0.265 260 T C 1.998 176.772 174.700 0.123 0.000 1.038 260 T CA 1.551 63.746 62.100 0.158 0.000 1.144 260 T CB -0.286 68.700 68.868 0.197 0.000 0.866 260 T HN 0.268 nan 8.240 nan 0.000 0.434 261 A N 2.000 124.848 122.820 0.046 0.000 2.019 261 A HA -0.108 4.214 4.320 0.002 0.000 0.219 261 A C 2.565 180.174 177.584 0.041 0.000 1.164 261 A CA 2.042 54.106 52.037 0.045 0.000 0.644 261 A CB -0.904 17.977 19.000 -0.199 0.000 0.805 261 A HN 0.607 nan 8.150 nan 0.000 0.449 262 S N -0.037 115.681 115.700 0.029 0.000 2.419 262 S HA -0.144 4.328 4.470 0.002 0.000 0.233 262 S C 1.725 176.366 174.600 0.067 0.000 1.016 262 S CA 0.971 59.207 58.200 0.061 0.000 0.974 262 S CB -0.414 62.846 63.200 0.100 0.000 0.786 262 S HN 0.609 nan 8.310 nan 0.000 0.492 263 R N 0.492 121.037 120.500 0.074 0.000 2.313 263 R HA 0.216 4.558 4.340 0.002 0.000 0.199 263 R C 0.916 177.246 176.300 0.049 0.000 0.958 263 R CA 0.329 56.465 56.100 0.060 0.000 1.047 263 R CB -0.182 30.158 30.300 0.066 0.000 0.955 263 R HN 0.509 nan 8.270 nan 0.000 0.481 264 Q N -0.454 119.386 119.800 0.067 0.000 2.194 264 Q HA 0.173 4.515 4.340 0.002 0.000 0.214 264 Q C 0.650 176.699 176.000 0.081 0.000 0.838 264 Q CA 0.270 56.106 55.803 0.056 0.000 0.972 264 Q CB 1.375 30.153 28.738 0.067 0.000 1.131 264 Q HN 0.479 nan 8.270 nan 0.000 0.498 265 G N 1.422 110.268 108.800 0.076 0.000 2.142 265 G HA2 -0.235 3.726 3.960 0.002 0.000 0.225 265 G HA3 -0.235 3.726 3.960 0.002 0.000 0.225 265 G C -0.059 174.896 174.900 0.092 0.000 1.015 265 G CA -0.151 44.996 45.100 0.078 0.000 0.716 265 G HN 0.290 nan 8.290 nan 0.000 0.508 266 I N 0.400 121.014 120.570 0.074 0.000 2.433 266 I HA 0.386 4.558 4.170 0.002 0.000 0.292 266 I C -0.699 175.419 176.117 0.001 0.000 1.001 266 I CA -0.826 60.500 61.300 0.042 0.000 1.119 266 I CB 1.956 39.927 38.000 -0.048 0.000 1.289 266 I HN 0.001 nan 8.210 nan 0.000 0.438 267 D N 6.512 126.945 120.400 0.055 0.000 2.518 267 D HA 0.258 4.899 4.640 0.002 0.000 0.230 267 D C 0.826 177.138 176.300 0.020 0.000 1.138 267 D CA -0.032 54.020 54.000 0.087 0.000 0.964 267 D CB 0.761 41.665 40.800 0.174 0.000 1.011 267 D HN 0.456 nan 8.370 nan 0.000 0.517 268 L N 2.206 123.278 121.223 -0.252 0.000 2.201 268 L HA -0.143 4.198 4.340 0.002 0.000 0.212 268 L C 1.452 178.171 176.870 -0.253 0.000 1.105 268 L CA 0.700 55.214 54.840 -0.543 0.000 0.775 268 L CB -0.194 41.102 42.059 -1.272 0.000 0.913 268 L HN 0.474 nan 8.230 nan 0.000 0.440 269 Y N -0.452 119.848 120.300 -0.001 0.000 2.333 269 Y HA -0.204 4.347 4.550 0.002 0.000 0.290 269 Y C 2.429 178.444 175.900 0.191 0.000 1.144 269 Y CA 0.873 59.063 58.100 0.151 0.000 1.228 269 Y CB -0.188 38.494 38.460 0.369 0.000 0.985 269 Y HN 0.163 nan 8.280 nan 0.000 0.542 270 A N -1.530 121.500 122.820 0.350 0.000 2.251 270 A HA -0.030 4.291 4.320 0.002 0.000 0.209 270 A C 0.036 177.771 177.584 0.251 0.000 1.187 270 A CA -0.255 51.950 52.037 0.280 0.000 0.823 270 A CB -0.834 18.312 19.000 0.243 0.000 0.846 270 A HN 0.413 nan 8.150 nan 0.000 0.486 271 Y N 2.872 123.288 120.300 0.193 0.000 2.436 271 Y HA 0.330 4.881 4.550 0.002 0.000 0.336 271 Y C 0.483 176.479 175.900 0.161 0.000 1.049 271 Y CA -0.357 57.870 58.100 0.213 0.000 1.294 271 Y CB 0.423 39.070 38.460 0.311 0.000 1.179 271 Y HN 0.298 nan 8.280 nan 0.000 0.520 272 K N 4.863 125.028 120.400 -0.391 0.000 2.328 272 K HA 0.543 4.865 4.320 0.002 0.000 0.246 272 K C -1.448 174.857 176.600 -0.492 0.000 0.955 272 K CA -1.005 55.114 56.287 -0.281 0.000 0.817 272 K CB 2.534 34.955 32.500 -0.132 0.000 1.208 272 K HN 0.664 nan 8.250 nan 0.000 0.432 273 E N 1.803 121.854 120.200 -0.249 0.000 2.224 273 E HA 0.090 4.441 4.350 0.002 0.000 0.265 273 E C -0.760 175.771 176.600 -0.115 0.000 0.878 273 E CA -0.542 55.745 56.400 -0.189 0.000 0.759 273 E CB 0.889 30.555 29.700 -0.055 0.000 1.164 273 E HN 0.838 nan 8.360 nan 0.000 0.414 274 N N 2.943 121.581 118.700 -0.103 0.000 2.714 274 N HA -0.291 4.450 4.740 0.002 0.000 0.252 274 N C 0.527 175.990 175.510 -0.078 0.000 1.014 274 N CA 0.416 53.420 53.050 -0.077 0.000 0.735 274 N CB -1.721 36.730 38.487 -0.060 0.000 0.924 274 N HN 0.851 nan 8.380 nan 0.000 0.540 275 G N -0.628 108.119 108.800 -0.087 0.000 2.225 275 G HA2 -0.360 3.602 3.960 0.002 0.000 0.267 275 G HA3 -0.360 3.602 3.960 0.002 0.000 0.267 275 G C -0.023 174.833 174.900 -0.073 0.000 1.024 275 G CA 0.728 45.785 45.100 -0.071 0.000 0.784 275 G HN 0.780 nan 8.290 nan 0.000 0.507 276 R N 0.240 120.686 120.500 -0.089 0.000 2.599 276 R HA 0.618 4.959 4.340 0.002 0.000 0.295 276 R C -0.519 175.720 176.300 -0.102 0.000 0.963 276 R CA -0.275 55.764 56.100 -0.102 0.000 0.883 276 R CB 1.623 31.848 30.300 -0.125 0.000 1.171 276 R HN 0.417 nan 8.270 nan 0.000 0.450 277 D N 0.688 121.026 120.400 -0.103 0.000 2.921 277 D HA 0.087 4.728 4.640 0.002 0.000 0.329 277 D C 0.567 176.757 176.300 -0.182 0.000 1.293 277 D CA -0.821 53.117 54.000 -0.105 0.000 0.964 277 D CB 0.238 41.027 40.800 -0.018 0.000 1.435 277 D HN 0.247 nan 8.370 nan 0.000 0.548 278 I N 0.151 120.585 120.570 -0.226 0.000 2.394 278 I HA -0.199 3.972 4.170 0.002 0.000 0.251 278 I C 1.586 177.543 176.117 -0.267 0.000 1.136 278 I CA 1.335 62.480 61.300 -0.258 0.000 1.425 278 I CB -0.628 37.274 38.000 -0.163 0.000 1.079 278 I HN 0.365 nan 8.210 nan 0.000 0.425 279 H N 0.207 119.220 119.070 -0.094 0.000 2.352 279 H HA -0.105 4.452 4.556 0.002 0.000 0.299 279 H C 2.465 177.685 175.328 -0.178 0.000 1.097 279 H CA 1.585 57.537 56.048 -0.160 0.000 1.311 279 H CB -0.597 29.064 29.762 -0.169 0.000 1.377 279 H HN 0.274 nan 8.280 nan 0.000 0.504 280 S N 0.570 116.233 115.700 -0.062 0.000 2.359 280 S HA -0.163 4.309 4.470 0.002 0.000 0.224 280 S C 2.466 176.963 174.600 -0.171 0.000 1.035 280 S CA 1.139 59.269 58.200 -0.118 0.000 1.018 280 S CB -0.311 62.791 63.200 -0.163 0.000 0.876 280 S HN 0.590 nan 8.310 nan 0.000 0.448 281 A N 1.535 124.193 122.820 -0.271 0.000 1.929 281 A HA -0.051 4.271 4.320 0.002 0.000 0.216 281 A C 2.062 179.527 177.584 -0.199 0.000 1.176 281 A CA 1.406 53.240 52.037 -0.339 0.000 0.628 281 A CB -0.514 18.142 19.000 -0.573 0.000 0.816 281 A HN 0.454 nan 8.150 nan 0.000 0.444 282 R N 0.037 120.392 120.500 -0.240 0.000 2.073 282 R HA -0.177 4.164 4.340 0.002 0.000 0.234 282 R C 2.021 178.033 176.300 -0.482 0.000 1.134 282 R CA 1.987 57.879 56.100 -0.348 0.000 0.952 282 R CB -0.268 29.810 30.300 -0.369 0.000 0.850 282 R HN 0.476 nan 8.270 nan 0.000 0.433 283 K N -0.307 119.922 120.400 -0.286 0.000 2.032 283 K HA -0.184 4.137 4.320 0.002 0.000 0.209 283 K C 1.882 178.465 176.600 -0.028 0.000 1.048 283 K CA 1.871 58.069 56.287 -0.148 0.000 0.927 283 K CB -0.389 32.071 32.500 -0.065 0.000 0.712 283 K HN 0.118 nan 8.250 nan 0.000 0.441 284 F N 1.238 121.108 119.950 -0.134 0.000 2.095 284 F HA -0.264 4.264 4.527 0.002 0.000 0.298 284 F C 1.874 177.655 175.800 -0.031 0.000 1.104 284 F CA 1.266 59.215 58.000 -0.085 0.000 1.232 284 F CB -0.323 38.595 39.000 -0.136 0.000 0.987 284 F HN -0.242 nan 8.300 nan 0.000 0.475 285 V N 0.227 120.134 119.914 -0.012 0.000 2.295 285 V HA -0.339 3.782 4.120 0.002 0.000 0.246 285 V C 2.421 178.565 176.094 0.082 0.000 1.049 285 V CA 2.188 64.503 62.300 0.024 0.000 1.024 285 V CB -0.943 31.029 31.823 0.248 0.000 0.648 285 V HN 0.381 nan 8.190 nan 0.000 0.447 286 F N 0.182 120.102 119.950 -0.051 0.000 2.102 286 F HA -0.224 4.305 4.527 0.002 0.000 0.298 286 F C 2.571 178.262 175.800 -0.182 0.000 1.105 286 F CA 0.844 58.781 58.000 -0.106 0.000 1.239 286 F CB -0.448 38.501 39.000 -0.084 0.000 0.991 286 F HN 0.196 nan 8.300 nan 0.000 0.474 287 A N 0.486 123.304 122.820 -0.004 0.000 1.845 287 A HA -0.167 4.154 4.320 0.002 0.000 0.215 287 A C 2.325 179.776 177.584 -0.220 0.000 1.195 287 A CA 1.819 53.790 52.037 -0.110 0.000 0.616 287 A CB -1.267 17.664 19.000 -0.114 0.000 0.832 287 A HN 0.327 nan 8.150 nan 0.000 0.443 288 A N -0.869 121.697 122.820 -0.422 0.000 2.019 288 A HA 0.054 4.375 4.320 0.002 0.000 0.219 288 A C 2.146 179.546 177.584 -0.306 0.000 1.164 288 A CA 1.696 53.468 52.037 -0.441 0.000 0.644 288 A CB -0.703 17.848 19.000 -0.748 0.000 0.805 288 A HN 0.390 nan 8.150 nan 0.000 0.449 289 V N -0.425 119.308 119.914 -0.301 0.000 2.453 289 V HA -0.185 3.936 4.120 0.002 0.000 0.247 289 V C 2.357 178.327 176.094 -0.207 0.000 1.048 289 V CA 2.177 64.278 62.300 -0.331 0.000 1.049 289 V CB -0.475 31.095 31.823 -0.421 0.000 0.672 289 V HN 0.533 nan 8.190 nan 0.000 0.457 290 K N 0.159 120.453 120.400 -0.177 0.000 2.155 290 K HA -0.024 4.298 4.320 0.002 0.000 0.203 290 K C 1.062 177.602 176.600 -0.101 0.000 1.052 290 K CA 0.824 57.032 56.287 -0.132 0.000 0.948 290 K CB 0.040 32.466 32.500 -0.123 0.000 0.728 290 K HN 0.447 nan 8.250 nan 0.000 0.448 291 N N 0.176 118.809 118.700 -0.111 0.000 2.690 291 N HA 0.126 4.868 4.740 0.002 0.000 0.255 291 N C -2.397 173.061 175.510 -0.087 0.000 1.195 291 N CA -1.448 51.553 53.050 -0.082 0.000 0.790 291 N CB 1.308 39.755 38.487 -0.066 0.000 1.216 291 N HN -0.170 nan 8.380 nan 0.000 0.528 292 P HA -0.029 nan 4.420 nan 0.000 0.226 292 P C 0.300 177.594 177.300 -0.010 0.000 1.153 292 P CA 0.756 63.827 63.100 -0.049 0.000 0.777 292 P CB 0.507 32.194 31.700 -0.023 0.000 0.794 293 D N 0.072 120.466 120.400 -0.009 0.000 2.190 293 D HA -0.145 4.497 4.640 0.002 0.000 0.200 293 D C 2.062 178.375 176.300 0.022 0.000 0.992 293 D CA 0.673 54.676 54.000 0.006 0.000 0.854 293 D CB -0.625 40.173 40.800 -0.003 0.000 0.936 293 D HN 0.003 nan 8.370 nan 0.000 0.462 294 L N 0.562 121.796 121.223 0.018 0.000 2.103 294 L HA -0.206 4.135 4.340 0.002 0.000 0.215 294 L C 2.075 179.064 176.870 0.198 0.000 1.080 294 L CA 1.366 56.254 54.840 0.080 0.000 0.764 294 L CB -0.784 41.264 42.059 -0.019 0.000 0.890 294 L HN 0.244 nan 8.230 nan 0.000 0.435 295 I N -0.984 119.687 120.570 0.167 0.000 2.876 295 I HA -0.189 3.982 4.170 0.002 0.000 0.264 295 I C 2.270 178.505 176.117 0.197 0.000 1.204 295 I CA 0.429 61.904 61.300 0.293 0.000 1.485 295 I CB -0.531 37.595 38.000 0.210 0.000 1.103 295 I HN 0.277 nan 8.210 nan 0.000 0.446 296 K N 1.368 121.819 120.400 0.085 0.000 2.127 296 K HA -0.262 4.060 4.320 0.002 0.000 0.208 296 K C 2.045 178.622 176.600 -0.039 0.000 1.047 296 K CA 1.600 57.904 56.287 0.029 0.000 0.927 296 K CB -0.147 32.358 32.500 0.008 0.000 0.716 296 K HN 0.151 nan 8.250 nan 0.000 0.450 297 K N -0.440 119.881 120.400 -0.132 0.000 2.228 297 K HA -0.214 4.107 4.320 0.002 0.000 0.205 297 K C 1.181 177.473 176.600 -0.514 0.000 1.045 297 K CA 1.715 57.773 56.287 -0.382 0.000 0.931 297 K CB 0.037 32.174 32.500 -0.606 0.000 0.727 297 K HN 0.291 nan 8.250 nan 0.000 0.458 298 Y N -1.880 118.428 120.300 0.013 0.000 2.581 298 Y HA 0.373 4.924 4.550 0.002 0.000 0.271 298 Y C 0.303 176.177 175.900 -0.042 0.000 1.100 298 Y CA -0.280 57.812 58.100 -0.013 0.000 1.281 298 Y CB 1.112 39.578 38.460 0.010 0.000 1.237 298 Y HN -0.003 nan 8.280 nan 0.000 0.514 299 A N -0.379 122.511 122.820 0.116 0.000 2.574 299 A HA 0.525 4.847 4.320 0.002 0.000 0.297 299 A C 0.126 177.743 177.584 0.055 0.000 1.062 299 A CA -0.104 51.959 52.037 0.044 0.000 0.686 299 A CB 0.617 19.638 19.000 0.034 0.000 1.285 299 A HN 0.096 nan 8.150 nan 0.000 0.403 300 S N 0.136 115.866 115.700 0.051 0.000 2.524 300 S HA 0.193 4.665 4.470 0.002 0.000 0.215 300 S C 0.202 174.847 174.600 0.074 0.000 0.986 300 S CA 0.054 58.287 58.200 0.056 0.000 0.911 300 S CB -0.126 63.102 63.200 0.046 0.000 0.805 300 S HN 0.668 nan 8.310 nan 0.000 0.501 301 E N 3.353 123.612 120.200 0.098 0.000 2.392 301 E HA 0.319 4.670 4.350 0.002 0.000 0.264 301 E C -2.683 173.975 176.600 0.097 0.000 1.024 301 E CA -1.651 54.815 56.400 0.110 0.000 0.903 301 E CB -0.156 29.633 29.700 0.149 0.000 0.963 301 E HN 0.199 nan 8.360 nan 0.000 0.432 302 P HA -0.044 nan 4.420 nan 0.000 0.263 302 P C -0.802 176.558 177.300 0.101 0.000 1.195 302 P CA 0.101 63.250 63.100 0.082 0.000 0.762 302 P CB 0.472 32.214 31.700 0.070 0.000 0.799 303 Q N 2.219 122.082 119.800 0.105 0.000 2.314 303 Q HA 0.083 4.424 4.340 0.002 0.000 0.258 303 Q C -0.000 176.087 176.000 0.145 0.000 0.954 303 Q CA 0.053 55.937 55.803 0.135 0.000 0.890 303 Q CB 0.405 29.225 28.738 0.137 0.000 1.210 303 Q HN 0.401 nan 8.270 nan 0.000 0.410 304 D N 1.613 122.106 120.400 0.155 0.000 2.363 304 D HA -0.015 4.627 4.640 0.002 0.000 0.263 304 D C 0.161 176.598 176.300 0.227 0.000 1.258 304 D CA 0.158 54.240 54.000 0.137 0.000 0.907 304 D CB 0.505 41.347 40.800 0.070 0.000 1.107 304 D HN 0.496 nan 8.370 nan 0.000 0.495 305 T N 0.754 115.453 114.554 0.243 0.000 3.269 305 T HA 0.109 4.460 4.350 0.002 0.000 0.269 305 T C 1.458 176.332 174.700 0.290 0.000 0.993 305 T CA -0.633 61.731 62.100 0.440 0.000 0.909 305 T CB -0.194 68.922 68.868 0.414 0.000 1.115 305 T HN 0.508 nan 8.240 nan 0.000 0.543 306 R N 0.671 121.243 120.500 0.121 0.000 2.200 306 R HA 0.092 4.433 4.340 0.002 0.000 0.234 306 R C 1.997 178.263 176.300 -0.057 0.000 1.127 306 R CA 1.338 57.450 56.100 0.020 0.000 0.989 306 R CB -0.657 29.625 30.300 -0.031 0.000 0.869 306 R HN 0.408 nan 8.270 nan 0.000 0.459 307 A N 0.995 123.710 122.820 -0.176 0.000 2.081 307 A HA 0.162 4.483 4.320 0.002 0.000 0.214 307 A C 0.312 177.575 177.584 -0.535 0.000 1.158 307 A CA -0.085 51.703 52.037 -0.415 0.000 0.724 307 A CB -0.007 18.635 19.000 -0.596 0.000 0.826 307 A HN 0.291 nan 8.150 nan 0.000 0.463 308 F N 1.170 121.169 119.950 0.082 0.000 2.541 308 F HA 0.426 4.954 4.527 0.002 0.000 0.351 308 F C 0.326 175.917 175.800 -0.348 0.000 1.209 308 F CA -0.115 57.928 58.000 0.072 0.000 1.277 308 F CB 0.122 39.368 39.000 0.412 0.000 1.632 308 F HN 0.153 nan 8.300 nan 0.000 0.619 309 K N 1.856 121.912 120.400 -0.573 0.000 2.543 309 K HA 0.523 4.844 4.320 0.002 0.000 0.255 309 K C -3.426 172.805 176.600 -0.615 0.000 0.934 309 K CA -2.044 53.889 56.287 -0.590 0.000 0.810 309 K CB 2.538 34.905 32.500 -0.222 0.000 1.315 309 K HN -0.076 nan 8.250 nan 0.000 0.433 310 P HA 0.066 nan 4.420 nan 0.000 0.266 310 P C 0.456 177.642 177.300 -0.189 0.000 1.195 310 P CA 1.359 64.271 63.100 -0.313 0.000 0.768 310 P CB 0.761 32.365 31.700 -0.160 0.000 0.838 311 G N 1.634 110.351 108.800 -0.138 0.000 2.199 311 G HA2 -0.232 3.729 3.960 0.002 0.000 0.254 311 G HA3 -0.232 3.729 3.960 0.002 0.000 0.254 311 G C 0.329 175.187 174.900 -0.070 0.000 0.982 311 G CA -0.421 44.629 45.100 -0.082 0.000 0.632 311 G HN 0.505 nan 8.290 nan 0.000 0.529 312 R N 1.040 121.471 120.500 -0.114 0.000 2.489 312 R HA 0.343 4.684 4.340 0.002 0.000 0.287 312 R C 1.850 178.127 176.300 -0.037 0.000 1.053 312 R CA 0.507 56.557 56.100 -0.083 0.000 1.036 312 R CB 0.512 30.733 30.300 -0.132 0.000 0.966 312 R HN 0.345 nan 8.270 nan 0.000 0.432 313 G N 2.815 111.614 108.800 -0.002 0.000 2.475 313 G HA2 -0.301 3.660 3.960 0.002 0.000 0.220 313 G HA3 -0.301 3.660 3.960 0.002 0.000 0.220 313 G C 0.655 175.589 174.900 0.056 0.000 1.125 313 G CA 0.848 45.960 45.100 0.019 0.000 0.755 313 G HN 0.597 nan 8.290 nan 0.000 0.565 314 D N 0.248 120.682 120.400 0.056 0.000 2.265 314 D HA -0.075 4.566 4.640 0.002 0.000 0.208 314 D C 2.018 178.427 176.300 0.182 0.000 0.977 314 D CA 0.523 54.594 54.000 0.120 0.000 0.871 314 D CB -0.112 40.682 40.800 -0.010 0.000 0.925 314 D HN 0.383 nan 8.370 nan 0.000 0.485 315 L N 0.033 121.294 121.223 0.064 0.000 2.629 315 L HA 0.159 4.501 4.340 0.002 0.000 0.230 315 L C 1.586 178.393 176.870 -0.105 0.000 1.151 315 L CA -0.190 54.636 54.840 -0.023 0.000 0.924 315 L CB -0.147 41.895 42.059 -0.028 0.000 1.137 315 L HN -0.082 nan 8.230 nan 0.000 0.457 316 N N 1.463 120.194 118.700 0.053 0.000 2.205 316 N HA -0.219 4.522 4.740 0.002 0.000 0.186 316 N C 1.816 177.433 175.510 0.179 0.000 1.015 316 N CA 1.492 54.589 53.050 0.078 0.000 0.862 316 N CB -0.051 38.524 38.487 0.147 0.000 0.986 316 N HN 0.578 nan 8.380 nan 0.000 0.429 317 W N 0.169 121.614 121.300 0.243 0.000 2.421 317 W HA -0.014 4.647 4.660 0.002 0.000 0.270 317 W C 1.180 177.920 176.519 0.369 0.000 1.233 317 W CA 0.238 57.781 57.345 0.331 0.000 1.226 317 W CB -1.008 28.577 29.460 0.207 0.000 1.121 317 W HN 0.027 nan 8.180 nan 0.000 0.579 318 I N 1.314 121.568 120.570 -0.528 0.000 2.394 318 I HA -0.228 3.943 4.170 0.002 0.000 0.251 318 I C 2.625 178.737 176.117 -0.008 0.000 1.136 318 I CA 1.329 62.423 61.300 -0.343 0.000 1.425 318 I CB -0.469 37.278 38.000 -0.423 0.000 1.079 318 I HN -0.123 nan 8.210 nan 0.000 0.425 319 E N 0.509 120.663 120.200 -0.076 0.000 2.077 319 E HA -0.206 4.146 4.350 0.002 0.000 0.193 319 E C 2.174 178.711 176.600 -0.105 0.000 0.989 319 E CA 1.544 57.863 56.400 -0.134 0.000 0.800 319 E CB -0.271 29.274 29.700 -0.258 0.000 0.746 319 E HN 0.585 nan 8.360 nan 0.000 0.452 320 Y N 1.473 121.844 120.300 0.119 0.000 2.163 320 Y HA -0.152 4.399 4.550 0.002 0.000 0.288 320 Y C 2.722 178.696 175.900 0.124 0.000 1.136 320 Y CA 1.208 59.389 58.100 0.135 0.000 1.147 320 Y CB -0.170 38.417 38.460 0.211 0.000 0.987 320 Y HN 0.043 nan 8.280 nan 0.000 0.509 321 Q N -0.074 119.987 119.800 0.435 0.000 2.046 321 Q HA -0.203 4.139 4.340 0.002 0.000 0.200 321 Q C 2.384 178.511 176.000 0.212 0.000 0.975 321 Q CA 1.273 57.373 55.803 0.495 0.000 0.836 321 Q CB -0.256 29.024 28.738 0.903 0.000 0.896 321 Q HN 0.406 nan 8.270 nan 0.000 0.428 322 R N 0.548 120.970 120.500 -0.131 0.000 2.105 322 R HA -0.151 4.190 4.340 0.002 0.000 0.239 322 R C 2.139 178.238 176.300 -0.335 0.000 1.135 322 R CA 1.198 56.862 56.100 -0.728 0.000 0.967 322 R CB -0.215 29.667 30.300 -0.696 0.000 0.861 322 R HN 0.224 nan 8.270 nan 0.000 0.442 323 A N 1.114 123.827 122.820 -0.178 0.000 1.908 323 A HA -0.210 4.112 4.320 0.002 0.000 0.218 323 A C 2.209 179.657 177.584 -0.227 0.000 1.181 323 A CA 1.639 53.578 52.037 -0.164 0.000 0.627 323 A CB -0.545 18.388 19.000 -0.111 0.000 0.818 323 A HN 0.435 nan 8.150 nan 0.000 0.445 324 R N -2.479 117.840 120.500 -0.302 0.000 2.161 324 R HA 0.055 4.396 4.340 0.002 0.000 0.213 324 R C 0.777 176.653 176.300 -0.708 0.000 1.055 324 R CA 1.224 56.975 56.100 -0.581 0.000 0.996 324 R CB -0.067 29.728 30.300 -0.841 0.000 0.901 324 R HN 0.473 nan 8.270 nan 0.000 0.456 325 F N -1.177 118.719 119.950 -0.090 0.000 2.746 325 F HA 0.396 4.925 4.527 0.002 0.000 0.313 325 F C 1.284 177.044 175.800 -0.066 0.000 1.095 325 F CA 0.275 58.262 58.000 -0.021 0.000 1.224 325 F CB 0.995 40.091 39.000 0.160 0.000 1.060 325 F HN 0.174 nan 8.300 nan 0.000 0.584 326 G N 1.720 110.455 108.800 -0.109 0.000 2.203 326 G HA2 -0.354 3.607 3.960 0.002 0.000 0.263 326 G HA3 -0.354 3.607 3.960 0.002 0.000 0.263 326 G C 0.413 175.272 174.900 -0.069 0.000 1.012 326 G CA 0.378 45.391 45.100 -0.145 0.000 0.749 326 G HN 0.398 nan 8.290 nan 0.000 0.512 327 F N -0.590 119.457 119.950 0.162 0.000 2.527 327 F HA 0.623 5.152 4.527 0.002 0.000 0.316 327 F C 0.835 176.705 175.800 0.117 0.000 1.258 327 F CA -0.983 57.104 58.000 0.146 0.000 1.314 327 F CB 0.105 39.228 39.000 0.205 0.000 1.200 327 F HN 0.497 nan 8.300 nan 0.000 0.577 328 A N 0.712 123.782 122.820 0.417 0.000 2.363 328 A HA 0.178 4.499 4.320 0.002 0.000 0.270 328 A C -0.231 177.503 177.584 0.251 0.000 1.121 328 A CA -0.370 51.804 52.037 0.227 0.000 0.800 328 A CB -0.125 18.954 19.000 0.130 0.000 1.052 328 A HN 0.781 nan 8.150 nan 0.000 0.493 329 D N 2.486 122.939 120.400 0.089 0.000 2.597 329 D HA 0.043 4.684 4.640 0.002 0.000 0.228 329 D C 1.049 177.239 176.300 -0.183 0.000 1.120 329 D CA 0.356 54.335 54.000 -0.034 0.000 1.083 329 D CB -0.171 40.610 40.800 -0.032 0.000 1.116 329 D HN 0.621 nan 8.370 nan 0.000 0.487 330 E N 1.281 121.292 120.200 -0.316 0.000 2.118 330 E HA -0.154 4.197 4.350 0.002 0.000 0.195 330 E C 1.183 177.543 176.600 -0.399 0.000 0.992 330 E CA 0.704 56.909 56.400 -0.326 0.000 0.804 330 E CB 0.199 29.679 29.700 -0.366 0.000 0.741 330 E HN 0.485 nan 8.360 nan 0.000 0.458 331 L N -0.530 120.324 121.223 -0.616 0.000 2.592 331 L HA 0.162 4.504 4.340 0.002 0.000 0.227 331 L C 1.185 177.715 176.870 -0.567 0.000 1.127 331 L CA 0.744 55.142 54.840 -0.737 0.000 0.884 331 L CB -1.005 40.284 42.059 -1.284 0.000 1.065 331 L HN 0.168 nan 8.230 nan 0.000 0.457 332 G N 0.197 108.813 108.800 -0.308 0.000 2.350 332 G HA2 -0.320 3.642 3.960 0.002 0.000 0.298 332 G HA3 -0.320 3.642 3.960 0.002 0.000 0.298 332 G C 0.554 175.529 174.900 0.125 0.000 1.037 332 G CA 0.186 45.233 45.100 -0.088 0.000 1.074 332 G HN 0.212 nan 8.290 nan 0.000 0.511 333 F N -0.709 119.190 119.950 -0.085 0.000 2.678 333 F HA 0.323 4.851 4.527 0.002 0.000 0.291 333 F C 1.969 177.722 175.800 -0.078 0.000 1.123 333 F CA -0.106 57.857 58.000 -0.061 0.000 1.395 333 F CB 0.049 39.023 39.000 -0.044 0.000 1.121 333 F HN 0.227 nan 8.300 nan 0.000 0.592 334 M N 1.508 121.161 119.600 0.089 0.000 3.742 334 M HA 0.101 4.583 4.480 0.002 0.000 0.197 334 M C 1.428 177.676 176.300 -0.086 0.000 1.417 334 M CA 0.115 55.389 55.300 -0.043 0.000 1.653 334 M CB -1.884 30.662 32.600 -0.089 0.000 1.079 334 M HN 0.108 nan 8.290 nan 0.000 0.558 335 T N -1.701 112.824 114.554 -0.047 0.000 3.065 335 T HA 0.170 4.521 4.350 0.002 0.000 0.234 335 T C 1.050 175.698 174.700 -0.087 0.000 1.017 335 T CA 0.261 62.327 62.100 -0.056 0.000 1.292 335 T CB -0.663 68.195 68.868 -0.017 0.000 1.005 335 T HN 0.322 nan 8.240 nan 0.000 0.423 336 V N 1.411 121.282 119.914 -0.072 0.000 3.237 336 V HA 0.465 4.586 4.120 0.002 0.000 0.305 336 V C -2.610 173.427 176.094 -0.096 0.000 1.096 336 V CA -2.054 60.201 62.300 -0.074 0.000 1.130 336 V CB -0.531 31.256 31.823 -0.060 0.000 1.048 336 V HN 0.359 nan 8.190 nan 0.000 0.484 337 P HA 0.521 nan 4.420 nan 0.000 0.274 337 P C -0.792 176.488 177.300 -0.033 0.000 1.231 337 P CA -0.205 62.851 63.100 -0.074 0.000 0.790 337 P CB 0.522 32.198 31.700 -0.040 0.000 0.951 338 I N 1.740 122.297 120.570 -0.022 0.000 2.474 338 I HA 0.465 4.636 4.170 0.002 0.000 0.294 338 I C -0.412 175.773 176.117 0.113 0.000 1.005 338 I CA -0.673 60.641 61.300 0.023 0.000 1.113 338 I CB 1.273 39.257 38.000 -0.027 0.000 1.289 338 I HN 0.226 nan 8.210 nan 0.000 0.436 339 F N 5.498 125.435 119.950 -0.021 0.000 2.536 339 F HA 0.527 5.055 4.527 0.002 0.000 0.322 339 F C -1.267 174.544 175.800 0.018 0.000 1.144 339 F CA -0.379 57.622 58.000 0.001 0.000 0.924 339 F CB 1.183 40.179 39.000 -0.007 0.000 1.181 339 F HN 0.405 nan 8.300 nan 0.000 0.438 340 D N 8.204 128.239 120.400 -0.609 0.000 2.479 340 D HA 0.399 5.040 4.640 0.002 0.000 0.246 340 D C -2.357 173.608 176.300 -0.559 0.000 1.336 340 D CA -2.233 51.482 54.000 -0.474 0.000 0.967 340 D CB 2.539 43.261 40.800 -0.130 0.000 1.275 340 D HN 0.139 nan 8.370 nan 0.000 0.577 341 P HA -0.143 nan 4.420 nan 0.000 0.216 341 P C 1.007 178.244 177.300 -0.105 0.000 1.157 341 P CA 1.222 64.130 63.100 -0.321 0.000 0.880 341 P CB 0.244 31.858 31.700 -0.143 0.000 0.791 342 R N -1.158 119.318 120.500 -0.039 0.000 2.285 342 R HA -0.001 4.340 4.340 0.002 0.000 0.213 342 R C 0.740 177.150 176.300 0.183 0.000 1.068 342 R CA 1.475 57.654 56.100 0.131 0.000 1.004 342 R CB -0.663 29.667 30.300 0.050 0.000 0.873 342 R HN 0.315 nan 8.270 nan 0.000 0.467 343 T N -3.790 110.740 114.554 -0.039 0.000 3.374 343 T HA 0.381 4.732 4.350 0.002 0.000 0.267 343 T C 0.780 175.160 174.700 -0.533 0.000 0.996 343 T CA -0.056 61.884 62.100 -0.268 0.000 0.977 343 T CB 1.119 69.965 68.868 -0.037 0.000 1.149 343 T HN 0.244 nan 8.240 nan 0.000 0.517 344 G N -0.044 108.380 108.800 -0.627 0.000 2.143 344 G HA2 0.199 4.160 3.960 0.002 0.000 0.249 344 G HA3 0.199 4.160 3.960 0.002 0.000 0.249 344 G C 0.954 175.836 174.900 -0.029 0.000 0.981 344 G CA 0.266 45.083 45.100 -0.472 0.000 0.665 344 G HN 1.927 nan 8.290 nan 0.000 0.528 345 G N -0.952 107.740 108.800 -0.181 0.000 2.578 345 G HA2 0.186 4.147 3.960 0.002 0.000 0.232 345 G HA3 0.186 4.147 3.960 0.002 0.000 0.232 345 G C 0.389 175.214 174.900 -0.125 0.000 1.176 345 G CA 0.937 45.865 45.100 -0.287 0.000 0.968 345 G HN 2.003 nan 8.290 nan 0.000 0.583 346 S N 1.356 117.182 115.700 0.210 0.000 2.400 346 S HA 0.593 5.064 4.470 0.002 0.000 0.295 346 S C 1.413 176.050 174.600 0.062 0.000 1.113 346 S CA 0.679 59.000 58.200 0.203 0.000 1.064 346 S CB 0.711 64.070 63.200 0.265 0.000 0.990 346 S HN 1.973 nan 8.310 nan 0.000 0.502 347 A N 4.624 127.408 122.820 -0.060 0.000 2.119 347 A HA 0.058 4.380 4.320 0.002 0.000 0.217 347 A C 2.058 179.520 177.584 -0.203 0.000 1.153 347 A CA 1.465 53.307 52.037 -0.326 0.000 0.692 347 A CB -0.881 17.685 19.000 -0.725 0.000 0.799 347 A HN 0.781 nan 8.150 nan 0.000 0.458 348 T N 0.282 114.788 114.554 -0.080 0.000 2.708 348 T HA -0.160 4.191 4.350 0.002 0.000 0.266 348 T C 1.816 176.557 174.700 0.068 0.000 1.037 348 T CA 1.609 63.694 62.100 -0.025 0.000 1.146 348 T CB -0.358 68.479 68.868 -0.052 0.000 0.865 348 T HN 0.356 nan 8.240 nan 0.000 0.435 349 L N 0.484 121.746 121.223 0.064 0.000 2.083 349 L HA 0.087 4.428 4.340 0.002 0.000 0.209 349 L C 1.889 178.805 176.870 0.076 0.000 1.083 349 L CA 1.649 56.542 54.840 0.087 0.000 0.752 349 L CB -0.382 41.730 42.059 0.089 0.000 0.899 349 L HN 0.253 nan 8.230 nan 0.000 0.433 350 L N -1.858 119.386 121.223 0.036 0.000 2.513 350 L HA 0.255 4.596 4.340 0.002 0.000 0.222 350 L C 1.870 178.733 176.870 -0.011 0.000 1.096 350 L CA 0.571 55.429 54.840 0.029 0.000 0.857 350 L CB -0.228 41.877 42.059 0.077 0.000 1.026 350 L HN 0.272 nan 8.230 nan 0.000 0.469 351 A N -1.781 120.998 122.820 -0.070 0.000 2.141 351 A HA 0.086 4.407 4.320 0.002 0.000 0.196 351 A C 0.324 177.867 177.584 -0.068 0.000 1.502 351 A CA -0.205 51.780 52.037 -0.087 0.000 1.075 351 A CB -0.019 18.876 19.000 -0.175 0.000 1.217 351 A HN 0.162 nan 8.150 nan 0.000 0.477 352 Y N 3.390 123.603 120.300 -0.144 0.000 2.620 352 Y HA 0.372 4.924 4.550 0.002 0.000 0.330 352 Y C -0.035 175.806 175.900 -0.099 0.000 1.186 352 Y CA -0.155 57.874 58.100 -0.117 0.000 1.467 352 Y CB 0.418 38.830 38.460 -0.079 0.000 1.262 352 Y HN 0.262 nan 8.280 nan 0.000 0.550 353 K N 7.210 127.154 120.400 -0.761 0.000 2.426 353 K HA 0.484 4.806 4.320 0.002 0.000 0.254 353 K C -3.008 173.009 176.600 -0.971 0.000 0.936 353 K CA -2.122 53.683 56.287 -0.802 0.000 0.801 353 K CB 1.688 33.851 32.500 -0.562 0.000 1.139 353 K HN 0.346 nan 8.250 nan 0.000 0.424 354 P HA -0.065 nan 4.420 nan 0.000 0.266 354 P C -0.916 176.275 177.300 -0.181 0.000 1.193 354 P CA -0.044 62.840 63.100 -0.361 0.000 0.770 354 P CB 0.504 32.147 31.700 -0.095 0.000 0.836 355 Q N 1.003 120.763 119.800 -0.067 0.000 2.345 355 Q HA 0.659 5.000 4.340 0.002 0.000 0.268 355 Q C -0.069 175.924 176.000 -0.011 0.000 1.054 355 Q CA -0.645 55.134 55.803 -0.041 0.000 0.835 355 Q CB 1.409 30.139 28.738 -0.014 0.000 1.339 355 Q HN 0.543 nan 8.270 nan 0.000 0.447 356 G N 0.000 108.791 108.800 -0.015 0.000 5.446 356 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 356 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 356 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 356 G HN 0.000 nan 8.290 nan 0.000 0.925