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 1ys4_1_A DATA FIRST_RESID 8 DATA SEQUENCE KIKVGVLGAT GSVGQRFVQL LADHPXFELT ALAASERSAG KKYKDACYWF DATA SEQUENCE QDRDIPENIK DXVVIPTDPK HEEFEDVDIV FSALPSDLAK KFEPEFAKEG DATA SEQUENCE KLIFSNASAY RXEEDVPLVI PEVNADHLEL IEIQREKRGW DGAIITNPNC DATA SEQUENCE STICAVITLK PIXDKFGLEA VFIATXQAVS GAGYNGVPSX AILDNLIPFI DATA SEQUENCE KNEEEKXQTE SLKLLGTLKD GKVELANFKI SASCNRVAVI DGHTESIFVK DATA SEQUENCE TKEGAEPEEI KEVXDKFDPL KDLNLPTYAK PIVIREEIDR PQPRLDRNEG DATA SEQUENCE NGXSIVVGRI RKDPIFDVKY TALEHNTIRG AAGASVLNAE YFVKKYI 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.665 176.600 0.109 0.000 0.988 8 K CA 0.000 56.332 56.287 0.076 0.000 0.838 8 K CB 0.000 32.532 32.500 0.053 0.000 1.064 9 I N 2.166 122.833 120.570 0.162 0.000 2.517 9 I HA 0.016 4.186 4.170 -0.000 0.000 0.285 9 I C 0.324 176.577 176.117 0.227 0.000 1.106 9 I CA 0.103 61.535 61.300 0.220 0.000 1.402 9 I CB 0.373 38.574 38.000 0.335 0.000 1.399 9 I HN 0.037 nan 8.210 nan 0.000 0.535 10 K N 6.390 126.873 120.400 0.138 0.000 2.349 10 K HA 0.358 4.678 4.320 -0.000 0.000 0.288 10 K C -0.498 176.141 176.600 0.064 0.000 1.058 10 K CA -0.333 56.010 56.287 0.093 0.000 0.953 10 K CB 0.960 33.498 32.500 0.063 0.000 0.997 10 K HN 0.510 nan 8.250 nan 0.000 0.477 11 V N -0.527 119.413 119.914 0.044 0.000 2.960 11 V HA 0.867 4.987 4.120 -0.000 0.000 0.315 11 V C 0.110 176.221 176.094 0.028 0.000 1.087 11 V CA -0.874 61.423 62.300 -0.006 0.000 0.982 11 V CB 1.851 33.657 31.823 -0.027 0.000 1.039 11 V HN 0.750 nan 8.190 nan 0.000 0.437 12 G N 0.652 109.491 108.800 0.064 0.000 2.537 12 G HA2 0.681 4.641 3.960 -0.000 0.000 0.308 12 G HA3 0.681 4.641 3.960 -0.000 0.000 0.308 12 G C -1.470 173.461 174.900 0.051 0.000 1.237 12 G CA -0.904 44.265 45.100 0.115 0.000 0.968 12 G HN 1.078 nan 8.290 nan 0.000 0.481 13 V N 1.191 121.106 119.914 0.001 0.000 2.483 13 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 13 V C -0.787 175.276 176.094 -0.052 0.000 1.027 13 V CA -0.753 61.487 62.300 -0.099 0.000 0.855 13 V CB 1.442 33.188 31.823 -0.128 0.000 0.995 13 V HN 0.527 nan 8.190 nan 0.000 0.424 14 L N 3.682 124.828 121.223 -0.129 0.000 2.292 14 L HA 0.722 5.062 4.340 -0.000 0.000 0.284 14 L C 1.113 177.969 176.870 -0.023 0.000 1.065 14 L CA 0.904 55.668 54.840 -0.127 0.000 0.806 14 L CB 0.817 42.698 42.059 -0.296 0.000 1.175 14 L HN 0.984 nan 8.230 nan 0.000 0.431 15 G N 2.851 111.659 108.800 0.013 0.000 2.272 15 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.280 15 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.280 15 G C 0.935 175.923 174.900 0.146 0.000 1.067 15 G CA 0.491 45.640 45.100 0.083 0.000 0.902 15 G HN 1.015 nan 8.290 nan 0.000 0.500 16 A N -0.526 122.387 122.820 0.156 0.000 2.066 16 A HA 0.219 4.538 4.320 -0.000 0.000 0.218 16 A C 2.507 180.325 177.584 0.390 0.000 1.157 16 A CA 2.453 54.633 52.037 0.239 0.000 0.670 16 A CB -0.412 18.699 19.000 0.185 0.000 0.804 16 A HN 1.523 nan 8.150 nan 0.000 0.453 17 T N -3.037 111.692 114.554 0.291 0.000 3.054 17 T HA 0.322 4.671 4.350 -0.000 0.000 0.259 17 T C 1.200 175.997 174.700 0.161 0.000 1.092 17 T CA 0.520 62.740 62.100 0.200 0.000 1.121 17 T CB -0.298 68.621 68.868 0.084 0.000 0.912 17 T HN 0.367 nan 8.240 nan 0.000 0.489 18 G N 0.606 109.510 108.800 0.174 0.000 2.553 18 G HA2 0.335 4.295 3.960 -0.000 0.000 0.278 18 G HA3 0.335 4.295 3.960 -0.000 0.000 0.278 18 G C 1.061 176.058 174.900 0.163 0.000 1.349 18 G CA 0.041 45.254 45.100 0.187 0.000 1.037 18 G HN 0.182 nan 8.290 nan 0.000 0.508 19 S N -1.905 113.938 115.700 0.238 0.000 2.353 19 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 19 S C 2.484 177.094 174.600 0.016 0.000 1.035 19 S CA 1.692 60.032 58.200 0.234 0.000 1.025 19 S CB -0.329 63.075 63.200 0.340 0.000 0.902 19 S HN 0.292 nan 8.310 nan 0.000 0.440 20 V N 1.413 121.346 119.914 0.031 0.000 2.453 20 V HA 0.021 4.141 4.120 -0.000 0.000 0.247 20 V C 2.717 178.793 176.094 -0.031 0.000 1.048 20 V CA 1.543 63.798 62.300 -0.075 0.000 1.049 20 V CB -1.480 30.306 31.823 -0.062 0.000 0.672 20 V HN 0.618 nan 8.190 nan 0.000 0.457 21 G N -0.692 108.202 108.800 0.156 0.000 2.469 21 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 21 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 21 G C 1.497 176.519 174.900 0.203 0.000 1.150 21 G CA 0.933 46.201 45.100 0.280 0.000 0.763 21 G HN 0.545 nan 8.290 nan 0.000 0.561 22 Q N -0.547 119.276 119.800 0.038 0.000 2.167 22 Q HA 0.009 4.348 4.340 -0.000 0.000 0.202 22 Q C 2.848 178.779 176.000 -0.116 0.000 0.970 22 Q CA 0.587 56.332 55.803 -0.095 0.000 0.855 22 Q CB -0.035 28.274 28.738 -0.714 0.000 0.911 22 Q HN 0.223 nan 8.270 nan 0.000 0.438 23 R N -0.248 120.146 120.500 -0.176 0.000 2.115 23 R HA -0.045 4.294 4.340 -0.000 0.000 0.226 23 R C 1.965 178.187 176.300 -0.129 0.000 1.100 23 R CA 0.869 56.858 56.100 -0.187 0.000 0.980 23 R CB -0.499 29.641 30.300 -0.266 0.000 0.875 23 R HN 0.241 nan 8.270 nan 0.000 0.445 24 F N 0.762 120.652 119.950 -0.099 0.000 2.069 24 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 24 F C 2.584 178.306 175.800 -0.131 0.000 1.113 24 F CA 0.977 58.879 58.000 -0.163 0.000 1.214 24 F CB -1.004 37.903 39.000 -0.155 0.000 0.978 24 F HN -0.270 nan 8.300 nan 0.000 0.474 25 V N -0.221 119.783 119.914 0.149 0.000 2.287 25 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 25 V C 2.341 178.486 176.094 0.085 0.000 1.053 25 V CA 2.077 64.413 62.300 0.061 0.000 1.027 25 V CB -0.752 31.100 31.823 0.048 0.000 0.646 25 V HN 0.387 nan 8.190 nan 0.000 0.447 26 Q N -0.745 119.146 119.800 0.153 0.000 2.096 26 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 26 Q C 2.283 178.320 176.000 0.061 0.000 0.982 26 Q CA 1.692 57.570 55.803 0.126 0.000 0.850 26 Q CB -0.238 28.569 28.738 0.114 0.000 0.901 26 Q HN 0.553 nan 8.270 nan 0.000 0.422 27 L N -0.181 121.065 121.223 0.039 0.000 2.156 27 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 27 L C 1.947 178.891 176.870 0.123 0.000 1.095 27 L CA 0.755 55.630 54.840 0.058 0.000 0.770 27 L CB -0.019 42.049 42.059 0.015 0.000 0.914 27 L HN 0.203 nan 8.230 nan 0.000 0.439 28 L N -1.449 119.808 121.223 0.057 0.000 2.554 28 L HA 0.159 4.499 4.340 -0.000 0.000 0.225 28 L C 2.579 179.491 176.870 0.070 0.000 1.104 28 L CA 0.216 55.085 54.840 0.048 0.000 0.866 28 L CB -0.356 41.658 42.059 -0.074 0.000 1.047 28 L HN 0.105 nan 8.230 nan 0.000 0.468 29 A N -0.380 122.464 122.820 0.039 0.000 1.902 29 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 29 A C 1.030 178.634 177.584 0.034 0.000 1.181 29 A CA 1.715 53.758 52.037 0.009 0.000 0.623 29 A CB -0.154 18.834 19.000 -0.020 0.000 0.818 29 A HN 0.317 nan 8.150 nan 0.000 0.443 30 D N -1.113 119.322 120.400 0.058 0.000 2.513 30 D HA 0.198 4.838 4.640 -0.000 0.000 0.295 30 D C -1.026 175.317 176.300 0.072 0.000 1.202 30 D CA -0.345 53.683 54.000 0.047 0.000 0.849 30 D CB -0.259 40.548 40.800 0.011 0.000 1.116 30 D HN 0.392 nan 8.370 nan 0.000 0.502 31 H N 2.017 121.094 119.070 0.011 0.000 2.469 31 H HA 0.481 5.037 4.556 -0.000 0.000 0.342 31 H C -2.183 173.127 175.328 -0.030 0.000 1.115 31 H CA -1.495 54.556 56.048 0.006 0.000 1.204 31 H CB 1.924 31.727 29.762 0.068 0.000 1.492 31 H HN 0.218 nan 8.280 nan 0.000 0.499 35 E N 2.954 123.294 120.200 0.233 0.000 2.145 35 E HA 0.516 4.866 4.350 -0.000 0.000 0.270 35 E C -1.370 175.279 176.600 0.082 0.000 0.906 35 E CA -0.658 55.818 56.400 0.126 0.000 0.761 35 E CB 1.502 31.253 29.700 0.085 0.000 1.116 35 E HN 0.732 nan 8.360 nan 0.000 0.408 36 L N 5.081 126.328 121.223 0.040 0.000 2.369 36 L HA 0.136 4.476 4.340 -0.000 0.000 0.279 36 L C 0.844 177.692 176.870 -0.037 0.000 1.108 36 L CA 0.468 55.302 54.840 -0.010 0.000 0.852 36 L CB 0.548 42.579 42.059 -0.046 0.000 1.169 36 L HN 0.827 nan 8.230 nan 0.000 0.452 37 T N -0.292 114.232 114.554 -0.050 0.000 2.954 37 T HA 0.349 4.699 4.350 -0.000 0.000 0.252 37 T C 0.309 174.923 174.700 -0.142 0.000 0.983 37 T CA 0.213 62.268 62.100 -0.074 0.000 0.941 37 T CB 0.605 69.445 68.868 -0.046 0.000 1.141 37 T HN 0.484 nan 8.240 nan 0.000 0.500 38 A N 1.408 124.113 122.820 -0.190 0.000 2.356 38 A HA 0.791 5.111 4.320 -0.000 0.000 0.310 38 A C -1.158 176.292 177.584 -0.223 0.000 1.075 38 A CA -0.791 51.044 52.037 -0.337 0.000 0.746 38 A CB 1.079 19.617 19.000 -0.769 0.000 1.221 38 A HN 0.442 nan 8.150 nan 0.000 0.443 39 L N 2.440 123.548 121.223 -0.191 0.000 2.342 39 L HA 0.667 5.007 4.340 -0.000 0.000 0.276 39 L C 0.287 177.127 176.870 -0.049 0.000 0.997 39 L CA -0.423 54.364 54.840 -0.088 0.000 0.838 39 L CB 1.756 43.775 42.059 -0.066 0.000 1.224 39 L HN 0.810 nan 8.230 nan 0.000 0.416 40 A N 2.865 125.691 122.820 0.010 0.000 2.324 40 A HA 0.984 5.304 4.320 -0.000 0.000 0.330 40 A C -0.244 177.352 177.584 0.019 0.000 1.165 40 A CA 0.056 52.108 52.037 0.024 0.000 0.813 40 A CB 1.635 20.709 19.000 0.122 0.000 1.197 40 A HN 0.820 nan 8.150 nan 0.000 0.484 41 A N 0.633 123.454 122.820 0.001 0.000 2.765 41 A HA 0.845 5.165 4.320 -0.000 0.000 0.305 41 A C 0.320 177.900 177.584 -0.008 0.000 1.229 41 A CA 0.239 52.285 52.037 0.014 0.000 0.653 41 A CB -0.252 18.783 19.000 0.060 0.000 1.375 41 A HN 2.108 nan 8.150 nan 0.000 0.540 42 S N -0.645 115.071 115.700 0.025 0.000 2.608 42 S HA 0.283 4.752 4.470 -0.000 0.000 0.261 42 S C 0.671 175.292 174.600 0.035 0.000 1.314 42 S CA 0.819 59.042 58.200 0.039 0.000 0.992 42 S CB 0.887 64.124 63.200 0.061 0.000 0.935 42 S HN 0.708 nan 8.310 nan 0.000 0.564 43 E N 0.329 120.557 120.200 0.048 0.000 2.268 43 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 43 E C 2.075 178.699 176.600 0.041 0.000 0.995 43 E CA 0.877 57.304 56.400 0.046 0.000 0.836 43 E CB -0.118 29.616 29.700 0.058 0.000 0.763 43 E HN 0.544 nan 8.360 nan 0.000 0.491 44 R N -0.413 120.112 120.500 0.042 0.000 2.091 44 R HA -0.043 4.297 4.340 -0.000 0.000 0.238 44 R C 2.181 178.500 176.300 0.032 0.000 1.136 44 R CA 1.502 57.624 56.100 0.037 0.000 0.959 44 R CB -0.438 29.886 30.300 0.039 0.000 0.856 44 R HN 0.127 nan 8.270 nan 0.000 0.437 45 S N 0.291 116.011 115.700 0.033 0.000 2.446 45 S HA 0.129 4.598 4.470 -0.000 0.000 0.225 45 S C 0.693 175.308 174.600 0.026 0.000 1.016 45 S CA 0.263 58.480 58.200 0.029 0.000 0.943 45 S CB 0.164 63.385 63.200 0.036 0.000 0.786 45 S HN 0.403 nan 8.310 nan 0.000 0.508 46 A N 0.762 123.596 122.820 0.022 0.000 2.548 46 A HA 0.472 4.792 4.320 -0.000 0.000 0.247 46 A C 1.471 179.067 177.584 0.021 0.000 1.067 46 A CA 0.624 52.669 52.037 0.013 0.000 0.757 46 A CB -0.643 18.364 19.000 0.012 0.000 0.996 46 A HN 0.835 nan 8.150 nan 0.000 0.504 47 G N 2.083 110.893 108.800 0.018 0.000 2.254 47 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.225 47 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.225 47 G C 0.357 175.269 174.900 0.021 0.000 1.003 47 G CA 0.406 45.520 45.100 0.023 0.000 0.622 47 G HN 0.835 nan 8.290 nan 0.000 0.507 48 K N 1.200 121.613 120.400 0.021 0.000 2.154 48 K HA 0.502 4.822 4.320 -0.000 0.000 0.264 48 K C 0.380 176.997 176.600 0.028 0.000 1.008 48 K CA -0.514 55.784 56.287 0.019 0.000 0.937 48 K CB 0.932 33.440 32.500 0.014 0.000 1.002 48 K HN 0.173 nan 8.250 nan 0.000 0.469 49 K N 1.477 121.891 120.400 0.024 0.000 2.382 49 K HA -0.079 4.241 4.320 -0.000 0.000 0.275 49 K C 0.770 177.407 176.600 0.061 0.000 1.009 49 K CA 0.108 56.419 56.287 0.040 0.000 0.970 49 K CB 0.195 32.706 32.500 0.018 0.000 0.934 49 K HN 0.508 nan 8.250 nan 0.000 0.479 50 Y N 3.987 124.270 120.300 -0.028 0.000 2.151 50 Y HA -0.345 4.205 4.550 -0.000 0.000 0.284 50 Y C 2.018 177.908 175.900 -0.016 0.000 1.166 50 Y CA 2.076 60.166 58.100 -0.016 0.000 1.163 50 Y CB -0.021 38.422 38.460 -0.028 0.000 0.974 50 Y HN 0.610 nan 8.280 nan 0.000 0.511 51 K N -0.983 119.397 120.400 -0.033 0.000 2.152 51 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 51 K C 1.369 177.895 176.600 -0.123 0.000 1.048 51 K CA 1.937 58.151 56.287 -0.123 0.000 0.933 51 K CB -0.307 32.141 32.500 -0.087 0.000 0.721 51 K HN 0.291 nan 8.250 nan 0.000 0.447 52 D N 0.987 121.341 120.400 -0.078 0.000 2.216 52 D HA 0.038 4.677 4.640 -0.000 0.000 0.208 52 D C 2.031 178.303 176.300 -0.048 0.000 0.960 52 D CA 1.206 55.178 54.000 -0.047 0.000 0.861 52 D CB 0.062 40.850 40.800 -0.019 0.000 0.985 52 D HN 0.377 nan 8.370 nan 0.000 0.493 53 A N 0.353 123.128 122.820 -0.075 0.000 1.929 53 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 53 A C 1.462 178.987 177.584 -0.098 0.000 1.176 53 A CA 0.432 52.431 52.037 -0.062 0.000 0.628 53 A CB -0.300 18.678 19.000 -0.037 0.000 0.816 53 A HN 0.376 nan 8.150 nan 0.000 0.444 54 C N -0.438 118.712 119.300 -0.251 0.000 2.307 54 C HA 0.581 5.041 4.460 -0.000 0.000 0.340 54 C C -0.035 174.921 174.990 -0.056 0.000 1.275 54 C CA -1.046 57.831 59.018 -0.235 0.000 1.811 54 C CB -0.897 26.446 27.740 -0.663 0.000 2.372 54 C HN 0.490 nan 8.230 nan 0.000 0.531 55 Y N 7.304 127.569 120.300 -0.058 0.000 2.594 55 Y HA 0.259 4.809 4.550 -0.000 0.000 0.344 55 Y C 0.403 176.321 175.900 0.031 0.000 1.185 55 Y CA -0.230 57.841 58.100 -0.049 0.000 1.565 55 Y CB -0.067 38.302 38.460 -0.151 0.000 1.415 55 Y HN 0.866 nan 8.280 nan 0.000 0.488 56 W N 8.538 129.619 121.300 -0.365 0.000 2.303 56 W HA 0.071 4.731 4.660 -0.000 0.000 0.318 56 W C -0.917 175.445 176.519 -0.262 0.000 1.362 56 W CA -0.252 56.904 57.345 -0.315 0.000 1.234 56 W CB 0.464 29.767 29.460 -0.262 0.000 1.248 56 W HN 0.740 nan 8.180 nan 0.000 0.546 57 F N 2.629 122.292 119.950 -0.478 0.000 2.815 57 F HA 0.313 4.840 4.527 -0.000 0.000 0.323 57 F C 0.125 175.763 175.800 -0.269 0.000 1.151 57 F CA -0.790 57.058 58.000 -0.253 0.000 1.191 57 F CB -0.591 38.381 39.000 -0.046 0.000 1.069 57 F HN -0.008 nan 8.300 nan 0.000 0.514 58 Q N 2.084 121.454 119.800 -0.717 0.000 2.259 58 Q HA 0.113 4.453 4.340 -0.000 0.000 0.246 58 Q C 0.624 176.642 176.000 0.029 0.000 0.920 58 Q CA 0.099 55.683 55.803 -0.364 0.000 0.895 58 Q CB 1.303 29.724 28.738 -0.530 0.000 1.220 58 Q HN 0.466 nan 8.270 nan 0.000 0.439 59 D N -0.078 120.360 120.400 0.064 0.000 2.378 59 D HA -0.063 4.577 4.640 -0.000 0.000 0.227 59 D C -0.209 176.164 176.300 0.122 0.000 1.012 59 D CA 0.369 54.429 54.000 0.100 0.000 0.905 59 D CB 0.303 41.150 40.800 0.078 0.000 0.895 59 D HN 0.034 nan 8.370 nan 0.000 0.532 60 R N 0.410 121.015 120.500 0.175 0.000 2.637 60 R HA 0.368 4.708 4.340 -0.000 0.000 0.291 60 R C -0.811 175.669 176.300 0.299 0.000 0.963 60 R CA -0.862 55.346 56.100 0.180 0.000 0.901 60 R CB 1.153 31.536 30.300 0.138 0.000 1.160 60 R HN -0.099 nan 8.270 nan 0.000 0.457 61 D N 1.370 121.843 120.400 0.121 0.000 2.378 61 D HA 0.024 4.664 4.640 -0.000 0.000 0.238 61 D C 0.123 176.249 176.300 -0.289 0.000 1.180 61 D CA -0.015 53.952 54.000 -0.054 0.000 0.895 61 D CB 0.663 41.405 40.800 -0.098 0.000 1.192 61 D HN 0.376 nan 8.370 nan 0.000 0.438 62 I N 2.925 122.961 120.570 -0.889 0.000 2.826 62 I HA -0.034 4.136 4.170 -0.000 0.000 0.295 62 I C -1.737 174.103 176.117 -0.462 0.000 1.213 62 I CA -1.133 59.502 61.300 -1.108 0.000 1.436 62 I CB -0.076 37.303 38.000 -1.034 0.000 1.348 62 I HN 0.275 nan 8.210 nan 0.000 0.570 63 P HA -0.037 nan 4.420 nan 0.000 0.262 63 P C 0.489 177.690 177.300 -0.165 0.000 1.182 63 P CA 0.059 63.059 63.100 -0.168 0.000 0.761 63 P CB 0.474 32.107 31.700 -0.111 0.000 0.795 64 E N 3.028 123.157 120.200 -0.119 0.000 2.130 64 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 64 E C 1.430 177.978 176.600 -0.087 0.000 0.998 64 E CA 1.382 57.722 56.400 -0.100 0.000 0.806 64 E CB -0.456 29.200 29.700 -0.072 0.000 0.738 64 E HN 0.581 nan 8.360 nan 0.000 0.459 65 N N 0.593 119.247 118.700 -0.077 0.000 2.459 65 N HA -0.124 4.616 4.740 -0.000 0.000 0.181 65 N C 1.421 176.884 175.510 -0.079 0.000 1.046 65 N CA 0.707 53.717 53.050 -0.065 0.000 0.904 65 N CB -0.009 38.448 38.487 -0.050 0.000 0.964 65 N HN 0.169 nan 8.380 nan 0.000 0.444 66 I N 0.509 121.013 120.570 -0.111 0.000 3.708 66 I HA 0.081 4.251 4.170 -0.000 0.000 0.302 66 I C 1.934 178.000 176.117 -0.085 0.000 1.255 66 I CA 0.063 61.277 61.300 -0.143 0.000 1.362 66 I CB -0.522 37.333 38.000 -0.241 0.000 1.100 66 I HN 0.026 nan 8.210 nan 0.000 0.434 67 K N 0.960 121.315 120.400 -0.075 0.000 2.034 67 K HA -0.167 4.153 4.320 -0.000 0.000 0.214 67 K C 0.441 177.045 176.600 0.006 0.000 1.051 67 K CA 1.339 57.605 56.287 -0.036 0.000 0.931 67 K CB -0.041 32.407 32.500 -0.088 0.000 0.715 67 K HN 0.333 nan 8.250 nan 0.000 0.446 71 V N 5.814 125.744 119.914 0.028 0.000 2.655 71 V HA 0.360 4.480 4.120 -0.000 0.000 0.300 71 V C 0.328 176.393 176.094 -0.049 0.000 1.044 71 V CA 0.257 62.566 62.300 0.015 0.000 1.095 71 V CB 1.044 32.908 31.823 0.068 0.000 0.952 71 V HN 0.755 nan 8.190 nan 0.000 0.485 72 I N 4.070 124.563 120.570 -0.128 0.000 2.863 72 I HA 0.718 4.888 4.170 -0.000 0.000 0.311 72 I C -2.453 173.557 176.117 -0.178 0.000 1.026 72 I CA -2.821 58.324 61.300 -0.258 0.000 1.077 72 I CB 2.051 39.681 38.000 -0.616 0.000 1.262 72 I HN 0.355 nan 8.210 nan 0.000 0.461 73 P HA 0.054 nan 4.420 nan 0.000 0.272 73 P C -0.392 176.892 177.300 -0.026 0.000 1.230 73 P CA -0.068 62.999 63.100 -0.055 0.000 0.788 73 P CB 0.282 31.993 31.700 0.018 0.000 0.949 74 T N 1.504 116.002 114.554 -0.094 0.000 3.474 74 T HA 0.176 4.525 4.350 -0.000 0.000 0.270 74 T C -0.142 174.513 174.700 -0.075 0.000 1.079 74 T CA 0.556 62.546 62.100 -0.183 0.000 1.110 74 T CB -1.167 67.251 68.868 -0.750 0.000 1.087 74 T HN 0.406 nan 8.240 nan 0.000 0.784 75 D N 2.835 123.317 120.400 0.135 0.000 2.736 75 D HA 0.295 4.935 4.640 -0.000 0.000 0.243 75 D C -1.844 174.371 176.300 -0.141 0.000 1.304 75 D CA -2.255 51.775 54.000 0.049 0.000 0.934 75 D CB 2.023 42.906 40.800 0.139 0.000 1.382 75 D HN -0.005 nan 8.370 nan 0.000 0.571 76 P HA -0.096 nan 4.420 nan 0.000 0.223 76 P C 0.759 177.828 177.300 -0.384 0.000 1.151 76 P CA 0.567 62.958 63.100 -1.180 0.000 0.787 76 P CB 0.381 31.188 31.700 -1.487 0.000 0.788 77 K N -0.983 119.319 120.400 -0.163 0.000 2.459 77 K HA -0.023 4.297 4.320 -0.000 0.000 0.193 77 K C 0.649 177.288 176.600 0.065 0.000 1.030 77 K CA -0.065 56.197 56.287 -0.042 0.000 1.026 77 K CB -0.787 31.689 32.500 -0.041 0.000 0.809 77 K HN 0.367 nan 8.250 nan 0.000 0.504 78 H N 1.698 120.823 119.070 0.091 0.000 2.948 78 H HA -0.056 4.500 4.556 -0.000 0.000 0.351 78 H C 1.469 176.850 175.328 0.089 0.000 1.079 78 H CA 0.793 56.911 56.048 0.117 0.000 1.407 78 H CB 0.820 30.695 29.762 0.188 0.000 1.373 78 H HN 0.109 nan 8.280 nan 0.000 0.605 79 E N 2.451 122.505 120.200 -0.244 0.000 2.130 79 E HA -0.240 4.109 4.350 -0.000 0.000 0.196 79 E C 1.012 177.634 176.600 0.037 0.000 0.998 79 E CA 1.283 57.622 56.400 -0.101 0.000 0.806 79 E CB 0.200 29.785 29.700 -0.191 0.000 0.738 79 E HN 0.697 nan 8.360 nan 0.000 0.459 80 E N -0.594 119.701 120.200 0.159 0.000 2.418 80 E HA -0.114 4.235 4.350 -0.000 0.000 0.197 80 E C 1.022 177.539 176.600 -0.138 0.000 1.026 80 E CA 0.472 56.863 56.400 -0.016 0.000 0.862 80 E CB 0.010 29.645 29.700 -0.108 0.000 0.799 80 E HN 0.332 nan 8.360 nan 0.000 0.518 81 F N 0.856 120.868 119.950 0.103 0.000 2.727 81 F HA 0.157 4.684 4.527 -0.000 0.000 0.302 81 F C 1.921 177.733 175.800 0.020 0.000 1.097 81 F CA -0.147 57.888 58.000 0.058 0.000 1.330 81 F CB 0.287 39.319 39.000 0.054 0.000 1.084 81 F HN -0.044 nan 8.300 nan 0.000 0.578 82 E N 0.125 120.419 120.200 0.157 0.000 2.031 82 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 82 E C 0.858 177.504 176.600 0.076 0.000 0.994 82 E CA 1.367 57.820 56.400 0.089 0.000 0.800 82 E CB -0.052 29.676 29.700 0.047 0.000 0.752 82 E HN 0.270 nan 8.360 nan 0.000 0.447 83 D N 0.319 120.761 120.400 0.070 0.000 2.325 83 D HA 0.042 4.682 4.640 -0.000 0.000 0.225 83 D C -0.510 175.836 176.300 0.077 0.000 1.096 83 D CA 0.206 54.243 54.000 0.061 0.000 0.844 83 D CB 0.670 41.497 40.800 0.045 0.000 0.925 83 D HN -0.086 nan 8.370 nan 0.000 0.513 84 V N 1.754 121.736 119.914 0.113 0.000 2.350 84 V HA 0.119 4.239 4.120 -0.000 0.000 0.276 84 V C 0.758 176.913 176.094 0.102 0.000 1.028 84 V CA -0.387 61.992 62.300 0.130 0.000 0.860 84 V CB 2.098 34.064 31.823 0.239 0.000 0.990 84 V HN -0.099 nan 8.190 nan 0.000 0.453 85 D N 3.285 123.717 120.400 0.054 0.000 2.394 85 D HA 0.234 4.874 4.640 -0.000 0.000 0.226 85 D C 0.555 176.827 176.300 -0.046 0.000 0.990 85 D CA 0.761 54.772 54.000 0.019 0.000 0.902 85 D CB 0.842 41.671 40.800 0.047 0.000 1.038 85 D HN 0.410 nan 8.370 nan 0.000 0.499 86 I N 1.871 122.385 120.570 -0.094 0.000 2.304 86 I HA 0.149 4.318 4.170 -0.000 0.000 0.291 86 I C -0.606 175.286 176.117 -0.375 0.000 1.018 86 I CA -0.415 60.727 61.300 -0.263 0.000 1.260 86 I CB 1.893 39.636 38.000 -0.429 0.000 1.390 86 I HN -0.380 nan 8.210 nan 0.000 0.475 87 V N 7.385 127.058 119.914 -0.401 0.000 2.444 87 V HA 0.381 4.501 4.120 -0.000 0.000 0.294 87 V C -0.336 175.432 176.094 -0.542 0.000 1.022 87 V CA -0.614 61.455 62.300 -0.384 0.000 0.850 87 V CB 1.375 33.020 31.823 -0.298 0.000 0.992 87 V HN 0.342 nan 8.190 nan 0.000 0.426 88 F N 2.396 122.125 119.950 -0.369 0.000 2.384 88 F HA 0.550 5.077 4.527 -0.000 0.000 0.338 88 F C 0.838 176.320 175.800 -0.530 0.000 1.103 88 F CA 0.050 57.717 58.000 -0.555 0.000 1.157 88 F CB 1.656 39.966 39.000 -1.150 0.000 1.167 88 F HN 0.426 nan 8.300 nan 0.000 0.529 89 S N 1.549 117.163 115.700 -0.143 0.000 2.552 89 S HA 0.715 5.185 4.470 -0.000 0.000 0.314 89 S C -0.017 174.699 174.600 0.193 0.000 1.099 89 S CA -0.408 57.759 58.200 -0.055 0.000 1.070 89 S CB 1.022 64.170 63.200 -0.087 0.000 0.998 89 S HN 0.764 nan 8.310 nan 0.000 0.474 90 A N 5.518 128.464 122.820 0.210 0.000 2.637 90 A HA 0.451 4.771 4.320 -0.000 0.000 0.293 90 A C 0.132 177.813 177.584 0.162 0.000 1.216 90 A CA -0.338 51.872 52.037 0.290 0.000 0.956 90 A CB -0.155 19.080 19.000 0.391 0.000 1.174 90 A HN 0.726 nan 8.150 nan 0.000 0.525 91 L N 1.028 122.319 121.223 0.114 0.000 2.439 91 L HA 0.265 4.605 4.340 -0.000 0.000 0.269 91 L C -2.103 174.829 176.870 0.103 0.000 1.179 91 L CA -1.775 53.127 54.840 0.104 0.000 0.828 91 L CB 0.520 42.641 42.059 0.104 0.000 1.106 91 L HN 0.129 nan 8.230 nan 0.000 0.467 92 P HA 0.101 nan 4.420 nan 0.000 0.272 92 P C 0.294 177.633 177.300 0.065 0.000 1.223 92 P CA -0.168 62.978 63.100 0.077 0.000 0.784 92 P CB 0.813 32.557 31.700 0.075 0.000 0.923 93 S N 1.516 117.237 115.700 0.036 0.000 2.372 93 S HA -0.234 4.236 4.470 -0.000 0.000 0.227 93 S C 1.351 175.944 174.600 -0.012 0.000 1.044 93 S CA 2.210 60.412 58.200 0.003 0.000 1.050 93 S CB -0.977 62.210 63.200 -0.021 0.000 0.901 93 S HN 0.736 nan 8.310 nan 0.000 0.447 94 D N 1.325 121.725 120.400 -0.000 0.000 2.178 94 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 94 D C 1.641 177.940 176.300 -0.002 0.000 0.974 94 D CA 0.807 54.800 54.000 -0.012 0.000 0.841 94 D CB -0.659 40.139 40.800 -0.004 0.000 0.953 94 D HN 0.376 nan 8.370 nan 0.000 0.478 95 L N -0.101 121.154 121.223 0.054 0.000 2.240 95 L HA 0.144 4.484 4.340 -0.000 0.000 0.211 95 L C 2.551 179.518 176.870 0.161 0.000 1.106 95 L CA 0.756 55.665 54.840 0.116 0.000 0.793 95 L CB -0.331 41.880 42.059 0.253 0.000 0.927 95 L HN 0.111 nan 8.230 nan 0.000 0.446 96 A N 0.187 123.084 122.820 0.127 0.000 1.930 96 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 96 A C 2.287 179.979 177.584 0.180 0.000 1.175 96 A CA 1.364 53.493 52.037 0.152 0.000 0.627 96 A CB -0.256 18.813 19.000 0.114 0.000 0.815 96 A HN 0.252 nan 8.150 nan 0.000 0.443 97 K N -0.488 119.945 120.400 0.056 0.000 2.209 97 K HA -0.146 4.173 4.320 -0.000 0.000 0.204 97 K C 2.114 178.770 176.600 0.093 0.000 1.048 97 K CA 1.623 57.942 56.287 0.054 0.000 0.940 97 K CB -0.053 32.393 32.500 -0.090 0.000 0.729 97 K HN 0.528 nan 8.250 nan 0.000 0.451 98 K N -0.264 120.108 120.400 -0.046 0.000 2.078 98 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 98 K C 1.634 178.132 176.600 -0.169 0.000 1.043 98 K CA 0.913 57.071 56.287 -0.215 0.000 0.960 98 K CB 0.082 32.263 32.500 -0.531 0.000 0.761 98 K HN -0.062 nan 8.250 nan 0.000 0.448 99 F N 1.766 121.775 119.950 0.098 0.000 2.270 99 F HA 0.091 4.617 4.527 -0.000 0.000 0.295 99 F C 2.034 177.905 175.800 0.119 0.000 1.087 99 F CA 0.745 58.820 58.000 0.125 0.000 1.365 99 F CB -0.197 38.864 39.000 0.102 0.000 1.056 99 F HN 0.096 nan 8.300 nan 0.000 0.506 100 E N 0.311 120.625 120.200 0.192 0.000 2.077 100 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 100 E C -0.600 175.884 176.600 -0.194 0.000 0.989 100 E CA 1.300 57.692 56.400 -0.012 0.000 0.800 100 E CB -1.347 28.349 29.700 -0.006 0.000 0.746 100 E HN 0.294 nan 8.360 nan 0.000 0.452 101 P HA -0.153 nan 4.420 nan 0.000 0.218 101 P C 0.773 177.927 177.300 -0.244 0.000 1.149 101 P CA 1.209 64.092 63.100 -0.361 0.000 0.817 101 P CB 0.054 31.773 31.700 0.032 0.000 0.785 102 E N -1.539 118.639 120.200 -0.037 0.000 2.110 102 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 102 E C 1.693 178.202 176.600 -0.152 0.000 0.988 102 E CA 1.041 57.422 56.400 -0.031 0.000 0.804 102 E CB -0.488 29.258 29.700 0.077 0.000 0.745 102 E HN 0.255 nan 8.360 nan 0.000 0.458 103 F N 0.605 120.397 119.950 -0.263 0.000 2.206 103 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 103 F C 2.378 177.927 175.800 -0.418 0.000 1.090 103 F CA 0.952 58.749 58.000 -0.338 0.000 1.323 103 F CB -0.417 38.362 39.000 -0.369 0.000 1.028 103 F HN -0.017 nan 8.300 nan 0.000 0.492 104 A N -0.079 122.474 122.820 -0.446 0.000 1.933 104 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 104 A C 2.203 179.453 177.584 -0.556 0.000 1.175 104 A CA 1.558 53.113 52.037 -0.803 0.000 0.628 104 A CB -0.589 17.335 19.000 -1.793 0.000 0.814 104 A HN 0.304 nan 8.150 nan 0.000 0.444 105 K N -0.460 119.729 120.400 -0.351 0.000 2.211 105 K HA -0.075 4.244 4.320 -0.000 0.000 0.203 105 K C 1.117 177.674 176.600 -0.072 0.000 1.050 105 K CA 1.008 57.266 56.287 -0.048 0.000 0.945 105 K CB 0.012 32.529 32.500 0.029 0.000 0.732 105 K HN 0.320 nan 8.250 nan 0.000 0.451 106 E N -0.263 119.841 120.200 -0.159 0.000 2.494 106 E HA 0.000 4.350 4.350 -0.000 0.000 0.193 106 E C 0.798 177.330 176.600 -0.112 0.000 1.074 106 E CA 0.344 56.654 56.400 -0.150 0.000 0.867 106 E CB 0.528 30.077 29.700 -0.252 0.000 0.924 106 E HN 0.491 nan 8.360 nan 0.000 0.502 107 G N 1.652 110.389 108.800 -0.105 0.000 2.136 107 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.242 107 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.242 107 G C 0.176 175.024 174.900 -0.088 0.000 0.989 107 G CA 0.326 45.387 45.100 -0.065 0.000 0.682 107 G HN 0.220 nan 8.290 nan 0.000 0.522 108 K N -0.321 119.994 120.400 -0.141 0.000 2.110 108 K HA 0.673 4.993 4.320 -0.000 0.000 0.263 108 K C 0.529 176.993 176.600 -0.227 0.000 0.975 108 K CA -0.711 55.495 56.287 -0.135 0.000 0.895 108 K CB 1.214 33.665 32.500 -0.082 0.000 1.060 108 K HN 0.155 nan 8.250 nan 0.000 0.448 109 L N 4.078 125.152 121.223 -0.250 0.000 2.278 109 L HA 0.267 4.607 4.340 -0.000 0.000 0.287 109 L C -0.294 176.270 176.870 -0.510 0.000 1.072 109 L CA -0.539 54.040 54.840 -0.436 0.000 0.819 109 L CB 0.403 42.178 42.059 -0.474 0.000 1.176 109 L HN 0.383 nan 8.230 nan 0.000 0.435 110 I N 4.155 124.375 120.570 -0.582 0.000 2.312 110 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 110 I C -0.272 175.464 176.117 -0.635 0.000 1.031 110 I CA 0.016 61.011 61.300 -0.508 0.000 1.293 110 I CB 0.717 38.472 38.000 -0.407 0.000 1.403 110 I HN 0.365 nan 8.210 nan 0.000 0.484 111 F N 4.657 124.379 119.950 -0.379 0.000 2.308 111 F HA 0.257 4.784 4.527 -0.000 0.000 0.370 111 F C 0.784 176.570 175.800 -0.024 0.000 1.100 111 F CA -0.255 57.621 58.000 -0.206 0.000 1.108 111 F CB 1.290 40.137 39.000 -0.254 0.000 1.293 111 F HN 0.338 nan 8.300 nan 0.000 0.478 112 S N 2.130 117.906 115.700 0.126 0.000 2.472 112 S HA 0.257 4.727 4.470 -0.000 0.000 0.303 112 S C 0.573 175.293 174.600 0.200 0.000 1.099 112 S CA -0.590 57.693 58.200 0.138 0.000 1.077 112 S CB 1.021 64.256 63.200 0.060 0.000 1.031 112 S HN 0.658 nan 8.310 nan 0.000 0.487 113 N N 3.264 122.103 118.700 0.232 0.000 2.373 113 N HA 0.261 5.001 4.740 -0.000 0.000 0.181 113 N C 0.352 175.937 175.510 0.125 0.000 1.082 113 N CA 0.342 53.499 53.050 0.179 0.000 0.885 113 N CB 0.107 38.702 38.487 0.180 0.000 0.977 113 N HN 0.694 nan 8.380 nan 0.000 0.462 114 A N -0.151 122.742 122.820 0.121 0.000 2.445 114 A HA 0.238 4.558 4.320 -0.000 0.000 0.242 114 A C 1.347 178.973 177.584 0.070 0.000 1.075 114 A CA 0.288 52.378 52.037 0.089 0.000 0.777 114 A CB 0.079 19.131 19.000 0.088 0.000 1.013 114 A HN 0.465 nan 8.150 nan 0.000 0.493 115 S N 1.748 117.471 115.700 0.038 0.000 2.522 115 S HA 0.096 4.566 4.470 -0.000 0.000 0.227 115 S C 1.795 176.382 174.600 -0.021 0.000 0.986 115 S CA 0.884 59.096 58.200 0.020 0.000 0.929 115 S CB -0.508 62.697 63.200 0.008 0.000 0.769 115 S HN 1.324 nan 8.310 nan 0.000 0.529 116 A N 1.396 124.174 122.820 -0.070 0.000 1.884 116 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 116 A C 1.760 179.121 177.584 -0.372 0.000 1.197 116 A CA 1.759 53.639 52.037 -0.261 0.000 0.637 116 A CB -1.094 17.689 19.000 -0.362 0.000 0.827 116 A HN 0.686 nan 8.150 nan 0.000 0.450 117 Y N -0.643 119.677 120.300 0.033 0.000 2.458 117 Y HA 0.251 4.801 4.550 -0.000 0.000 0.256 117 Y C 1.361 177.284 175.900 0.038 0.000 1.159 117 Y CA -0.547 57.577 58.100 0.039 0.000 1.261 117 Y CB 0.006 38.493 38.460 0.044 0.000 1.119 117 Y HN 0.195 nan 8.280 nan 0.000 0.524 121 E N 0.657 120.885 120.200 0.047 0.000 2.338 121 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 121 E C 0.595 177.206 176.600 0.017 0.000 1.007 121 E CA 1.064 57.478 56.400 0.024 0.000 0.849 121 E CB 0.243 29.948 29.700 0.009 0.000 0.774 121 E HN 0.366 nan 8.360 nan 0.000 0.506 122 D N 0.019 120.434 120.400 0.025 0.000 2.363 122 D HA 0.010 4.649 4.640 -0.000 0.000 0.214 122 D C 0.189 176.512 176.300 0.039 0.000 1.093 122 D CA -0.043 53.967 54.000 0.016 0.000 0.837 122 D CB 0.298 41.091 40.800 -0.012 0.000 0.948 122 D HN -0.141 nan 8.370 nan 0.000 0.507 123 V N 1.843 121.793 119.914 0.061 0.000 2.384 123 V HA 0.322 4.442 4.120 -0.000 0.000 0.287 123 V C -2.368 173.767 176.094 0.069 0.000 1.020 123 V CA -1.870 60.471 62.300 0.069 0.000 0.850 123 V CB 1.897 33.787 31.823 0.112 0.000 0.987 123 V HN -0.102 nan 8.190 nan 0.000 0.436 124 P HA 0.160 nan 4.420 nan 0.000 0.267 124 P C -0.777 176.582 177.300 0.098 0.000 1.205 124 P CA -0.182 62.972 63.100 0.091 0.000 0.765 124 P CB 0.552 32.291 31.700 0.065 0.000 0.828 125 L N 5.941 127.245 121.223 0.135 0.000 2.337 125 L HA 0.415 4.755 4.340 -0.000 0.000 0.269 125 L C -1.204 175.729 176.870 0.104 0.000 1.018 125 L CA -0.339 54.571 54.840 0.117 0.000 0.876 125 L CB 0.827 42.956 42.059 0.116 0.000 1.236 125 L HN 0.034 nan 8.230 nan 0.000 0.436 126 V N 6.094 126.061 119.914 0.088 0.000 2.540 126 V HA 0.522 4.642 4.120 -0.000 0.000 0.302 126 V C -0.114 176.009 176.094 0.048 0.000 1.035 126 V CA -0.466 61.867 62.300 0.054 0.000 0.873 126 V CB 2.075 33.939 31.823 0.068 0.000 0.992 126 V HN 0.516 nan 8.190 nan 0.000 0.428 127 I N 6.429 127.006 120.570 0.012 0.000 2.382 127 I HA 0.342 4.511 4.170 -0.000 0.000 0.286 127 I C -1.737 174.358 176.117 -0.037 0.000 1.002 127 I CA -1.857 59.454 61.300 0.018 0.000 1.135 127 I CB 2.476 40.502 38.000 0.044 0.000 1.288 127 I HN 0.431 nan 8.210 nan 0.000 0.448 128 P HA -0.152 nan 4.420 nan 0.000 0.218 128 P C 0.895 178.091 177.300 -0.173 0.000 1.148 128 P CA 1.239 64.184 63.100 -0.259 0.000 0.822 128 P CB 0.285 31.844 31.700 -0.234 0.000 0.784 129 E N -1.347 118.831 120.200 -0.037 0.000 2.347 129 E HA -0.060 4.289 4.350 -0.000 0.000 0.196 129 E C 1.667 178.364 176.600 0.162 0.000 1.008 129 E CA 0.667 57.071 56.400 0.007 0.000 0.852 129 E CB -0.388 29.312 29.700 0.001 0.000 0.783 129 E HN 0.122 nan 8.360 nan 0.000 0.505 130 V N 1.017 120.994 119.914 0.106 0.000 2.743 130 V HA 0.032 4.152 4.120 -0.000 0.000 0.237 130 V C 0.495 176.579 176.094 -0.017 0.000 1.113 130 V CA 0.968 63.331 62.300 0.106 0.000 1.141 130 V CB 0.070 31.935 31.823 0.070 0.000 0.873 130 V HN 0.362 nan 8.190 nan 0.000 0.486 131 N N -0.005 118.624 118.700 -0.118 0.000 2.628 131 N HA 0.280 5.020 4.740 -0.000 0.000 0.299 131 N C 0.557 175.956 175.510 -0.186 0.000 1.834 131 N CA 0.451 53.332 53.050 -0.283 0.000 0.871 131 N CB 0.528 38.604 38.487 -0.685 0.000 1.377 131 N HN 0.201 nan 8.380 nan 0.000 0.493 132 A N 1.106 123.854 122.820 -0.120 0.000 2.024 132 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 132 A C 1.795 179.445 177.584 0.109 0.000 1.164 132 A CA 1.806 53.763 52.037 -0.134 0.000 0.643 132 A CB -0.417 18.348 19.000 -0.392 0.000 0.806 132 A HN 0.594 nan 8.150 nan 0.000 0.451 133 D N -1.021 119.479 120.400 0.168 0.000 2.264 133 D HA -0.201 4.439 4.640 -0.000 0.000 0.208 133 D C 1.138 177.642 176.300 0.341 0.000 0.966 133 D CA 1.344 55.504 54.000 0.267 0.000 0.864 133 D CB -0.801 40.143 40.800 0.239 0.000 0.933 133 D HN 0.536 nan 8.370 nan 0.000 0.499 134 H N 0.413 119.546 119.070 0.105 0.000 2.545 134 H HA 0.134 4.690 4.556 -0.000 0.000 0.282 134 H C 2.071 177.453 175.328 0.089 0.000 1.020 134 H CA 0.140 56.242 56.048 0.089 0.000 1.243 134 H CB -0.400 29.404 29.762 0.069 0.000 1.377 134 H HN 0.212 nan 8.280 nan 0.000 0.581 135 L N 0.066 121.423 121.223 0.223 0.000 2.191 135 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 135 L C 1.981 178.908 176.870 0.094 0.000 1.103 135 L CA 1.090 55.987 54.840 0.095 0.000 0.769 135 L CB -0.255 41.824 42.059 0.033 0.000 0.908 135 L HN 0.313 nan 8.230 nan 0.000 0.438 136 E N 0.177 120.541 120.200 0.273 0.000 2.267 136 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 136 E C 2.204 178.907 176.600 0.172 0.000 0.998 136 E CA 0.800 57.380 56.400 0.300 0.000 0.830 136 E CB -0.145 29.695 29.700 0.233 0.000 0.751 136 E HN 0.515 nan 8.360 nan 0.000 0.491 137 L N 0.903 122.190 121.223 0.106 0.000 2.261 137 L HA -0.176 4.164 4.340 -0.000 0.000 0.216 137 L C 2.441 179.349 176.870 0.064 0.000 1.114 137 L CA 0.670 55.546 54.840 0.060 0.000 0.777 137 L CB -0.601 41.479 42.059 0.035 0.000 0.910 137 L HN 0.335 nan 8.230 nan 0.000 0.440 138 I N -3.031 117.585 120.570 0.077 0.000 2.454 138 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 138 I C 2.160 178.344 176.117 0.111 0.000 1.156 138 I CA 1.190 62.540 61.300 0.082 0.000 1.433 138 I CB -0.343 37.691 38.000 0.057 0.000 1.082 138 I HN 0.127 nan 8.210 nan 0.000 0.432 139 E N 1.692 121.971 120.200 0.132 0.000 2.107 139 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 139 E C 2.231 178.862 176.600 0.052 0.000 0.982 139 E CA 1.224 57.690 56.400 0.109 0.000 0.809 139 E CB -0.378 29.397 29.700 0.125 0.000 0.756 139 E HN 0.561 nan 8.360 nan 0.000 0.459 140 I N 1.558 122.151 120.570 0.039 0.000 2.315 140 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 140 I C 2.707 178.805 176.117 -0.032 0.000 1.117 140 I CA 1.117 62.418 61.300 0.002 0.000 1.404 140 I CB -0.324 37.677 38.000 0.001 0.000 1.071 140 I HN 0.090 nan 8.210 nan 0.000 0.419 141 Q N 0.600 120.390 119.800 -0.016 0.000 2.084 141 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 141 Q C 2.409 178.309 176.000 -0.167 0.000 0.978 141 Q CA 1.610 57.378 55.803 -0.058 0.000 0.844 141 Q CB 0.017 28.785 28.738 0.050 0.000 0.898 141 Q HN 0.399 nan 8.270 nan 0.000 0.426 142 R N 0.001 120.465 120.500 -0.060 0.000 2.096 142 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 142 R C 2.332 178.548 176.300 -0.139 0.000 1.127 142 R CA 1.220 57.270 56.100 -0.083 0.000 0.968 142 R CB -0.054 30.281 30.300 0.059 0.000 0.861 142 R HN 0.290 nan 8.270 nan 0.000 0.440 143 E N 0.844 120.987 120.200 -0.095 0.000 2.031 143 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 143 E C 1.846 178.359 176.600 -0.144 0.000 0.994 143 E CA 1.468 57.813 56.400 -0.092 0.000 0.800 143 E CB 0.114 29.781 29.700 -0.054 0.000 0.752 143 E HN 0.066 nan 8.360 nan 0.000 0.447 144 K N 0.158 120.454 120.400 -0.173 0.000 2.025 144 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 144 K C 2.108 178.526 176.600 -0.304 0.000 1.049 144 K CA 1.098 57.267 56.287 -0.196 0.000 0.933 144 K CB 0.061 32.462 32.500 -0.166 0.000 0.714 144 K HN -0.042 nan 8.250 nan 0.000 0.438 145 R N -1.336 118.851 120.500 -0.522 0.000 2.210 145 R HA 0.150 4.490 4.340 -0.000 0.000 0.203 145 R C 1.001 176.903 176.300 -0.663 0.000 1.010 145 R CA 0.928 56.523 56.100 -0.842 0.000 1.008 145 R CB 0.097 29.274 30.300 -1.871 0.000 0.923 145 R HN 0.423 nan 8.270 nan 0.000 0.469 146 G N 1.687 110.207 108.800 -0.468 0.000 2.147 146 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 146 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 146 G C -0.333 174.521 174.900 -0.076 0.000 1.005 146 G CA 0.648 45.620 45.100 -0.215 0.000 0.713 146 G HN 0.400 nan 8.290 nan 0.000 0.515 147 W N 0.059 121.338 121.300 -0.035 0.000 2.576 147 W HA 0.752 5.412 4.660 -0.000 0.000 0.360 147 W C 0.480 176.980 176.519 -0.032 0.000 1.109 147 W CA -1.464 55.858 57.345 -0.039 0.000 1.237 147 W CB 0.587 30.013 29.460 -0.057 0.000 1.369 147 W HN 0.019 nan 8.180 nan 0.000 0.609 148 D N -0.548 120.029 120.400 0.295 0.000 2.379 148 D HA 0.180 4.820 4.640 -0.000 0.000 0.208 148 D C 0.978 177.356 176.300 0.131 0.000 1.065 148 D CA 0.144 54.252 54.000 0.179 0.000 0.848 148 D CB -0.411 40.450 40.800 0.101 0.000 0.949 148 D HN 0.517 nan 8.370 nan 0.000 0.509 149 G N 0.099 108.932 108.800 0.054 0.000 2.531 149 G HA2 0.596 4.556 3.960 -0.000 0.000 0.253 149 G HA3 0.596 4.556 3.960 -0.000 0.000 0.253 149 G C -0.638 174.203 174.900 -0.098 0.000 1.439 149 G CA -0.033 44.998 45.100 -0.115 0.000 1.056 149 G HN 0.466 nan 8.290 nan 0.000 0.555 150 A N -1.669 120.976 122.820 -0.290 0.000 2.612 150 A HA 0.635 4.955 4.320 -0.000 0.000 0.293 150 A C -1.361 175.980 177.584 -0.406 0.000 1.075 150 A CA -0.582 51.324 52.037 -0.218 0.000 0.680 150 A CB 1.022 19.933 19.000 -0.148 0.000 1.279 150 A HN 0.578 nan 8.150 nan 0.000 0.411 151 I N 1.555 121.948 120.570 -0.295 0.000 2.355 151 I HA 0.427 4.596 4.170 -0.000 0.000 0.288 151 I C -1.022 174.935 176.117 -0.266 0.000 0.999 151 I CA -0.190 60.909 61.300 -0.336 0.000 1.163 151 I CB 1.321 39.122 38.000 -0.331 0.000 1.316 151 I HN 0.450 nan 8.210 nan 0.000 0.454 152 I N 5.833 126.171 120.570 -0.387 0.000 2.389 152 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 152 I C 0.216 176.261 176.117 -0.119 0.000 0.999 152 I CA -0.380 60.741 61.300 -0.299 0.000 1.129 152 I CB 2.020 39.677 38.000 -0.572 0.000 1.288 152 I HN 0.524 nan 8.210 nan 0.000 0.444 153 T N 1.743 116.301 114.554 0.007 0.000 2.895 153 T HA 0.544 4.894 4.350 -0.000 0.000 0.283 153 T C -0.424 174.345 174.700 0.115 0.000 1.014 153 T CA -0.945 61.203 62.100 0.080 0.000 1.037 153 T CB 1.551 70.477 68.868 0.097 0.000 1.006 153 T HN 0.624 nan 8.240 nan 0.000 0.468 154 N N 1.441 120.224 118.700 0.139 0.000 2.489 154 N HA 0.690 5.430 4.740 -0.000 0.000 0.284 154 N C -3.003 172.566 175.510 0.100 0.000 1.158 154 N CA -1.908 51.217 53.050 0.125 0.000 0.965 154 N CB 0.872 39.444 38.487 0.141 0.000 1.195 154 N HN 0.289 nan 8.380 nan 0.000 0.506 155 P HA 0.096 nan 4.420 nan 0.000 0.279 155 P C -0.593 176.748 177.300 0.067 0.000 1.282 155 P CA -0.592 62.553 63.100 0.074 0.000 0.788 155 P CB 0.382 32.124 31.700 0.070 0.000 1.139 156 N N 0.266 119.002 118.700 0.061 0.000 2.356 156 N HA -0.088 4.652 4.740 -0.000 0.000 0.252 156 N C 1.246 176.798 175.510 0.071 0.000 1.241 156 N CA -0.014 53.071 53.050 0.059 0.000 0.861 156 N CB 0.412 38.928 38.487 0.047 0.000 1.075 156 N HN 0.528 nan 8.380 nan 0.000 0.461 157 C N 2.183 121.532 119.300 0.082 0.000 2.398 157 C HA -0.122 4.338 4.460 -0.000 0.000 0.276 157 C C 2.684 177.761 174.990 0.144 0.000 1.222 157 C CA 0.963 60.037 59.018 0.095 0.000 1.746 157 C CB -1.420 26.373 27.740 0.088 0.000 2.039 157 C HN 0.739 nan 8.230 nan 0.000 0.470 158 S N 1.065 116.865 115.700 0.167 0.000 2.382 158 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 158 S C 1.909 176.563 174.600 0.090 0.000 1.027 158 S CA 2.028 60.307 58.200 0.132 0.000 0.991 158 S CB -0.765 62.464 63.200 0.049 0.000 0.823 158 S HN 0.801 nan 8.310 nan 0.000 0.469 159 T N 2.836 117.436 114.554 0.077 0.000 2.746 159 T HA 0.042 4.392 4.350 -0.000 0.000 0.267 159 T C 1.760 176.508 174.700 0.079 0.000 1.039 159 T CA 1.046 63.190 62.100 0.074 0.000 1.142 159 T CB -0.444 68.464 68.868 0.066 0.000 0.866 159 T HN 0.308 nan 8.240 nan 0.000 0.444 160 I N 0.860 121.476 120.570 0.077 0.000 2.127 160 I HA -0.251 3.918 4.170 -0.000 0.000 0.241 160 I C 2.929 179.092 176.117 0.077 0.000 1.075 160 I CA 0.981 62.325 61.300 0.073 0.000 1.334 160 I CB -0.571 37.467 38.000 0.063 0.000 1.040 160 I HN 0.386 nan 8.210 nan 0.000 0.405 161 C N 1.090 120.439 119.300 0.081 0.000 2.393 161 C HA -0.217 4.243 4.460 -0.000 0.000 0.276 161 C C 3.205 178.250 174.990 0.091 0.000 1.215 161 C CA 1.331 60.400 59.018 0.085 0.000 1.743 161 C CB -1.077 26.719 27.740 0.093 0.000 2.044 161 C HN 0.578 nan 8.230 nan 0.000 0.464 162 A N -0.323 122.549 122.820 0.088 0.000 1.873 162 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 162 A C 2.370 180.004 177.584 0.083 0.000 1.186 162 A CA 2.227 54.318 52.037 0.090 0.000 0.616 162 A CB -0.965 18.084 19.000 0.082 0.000 0.823 162 A HN 0.488 nan 8.150 nan 0.000 0.442 163 V N 0.317 120.278 119.914 0.078 0.000 2.343 163 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 163 V C 2.424 178.532 176.094 0.023 0.000 1.051 163 V CA 1.980 64.316 62.300 0.061 0.000 1.036 163 V CB -0.677 31.193 31.823 0.078 0.000 0.654 163 V HN 0.570 nan 8.190 nan 0.000 0.451 164 I N 0.942 121.543 120.570 0.051 0.000 2.194 164 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 164 I C 2.716 178.809 176.117 -0.039 0.000 1.093 164 I CA 2.211 63.548 61.300 0.061 0.000 1.355 164 I CB -0.664 37.410 38.000 0.124 0.000 1.046 164 I HN 0.554 nan 8.210 nan 0.000 0.413 165 T N -0.879 113.676 114.554 0.001 0.000 2.857 165 T HA -0.049 4.300 4.350 -0.000 0.000 0.266 165 T C 1.811 176.458 174.700 -0.089 0.000 1.048 165 T CA 0.747 62.829 62.100 -0.030 0.000 1.139 165 T CB -0.528 68.415 68.868 0.126 0.000 0.874 165 T HN 0.275 nan 8.240 nan 0.000 0.455 166 L N 0.305 121.494 121.223 -0.056 0.000 2.217 166 L HA 0.129 4.469 4.340 -0.000 0.000 0.211 166 L C 2.821 179.572 176.870 -0.198 0.000 1.107 166 L CA 0.903 55.679 54.840 -0.106 0.000 0.783 166 L CB -0.450 41.540 42.059 -0.115 0.000 0.919 166 L HN 0.243 nan 8.230 nan 0.000 0.442 167 K N 1.267 121.514 120.400 -0.255 0.000 1.991 167 K HA -0.142 4.178 4.320 -0.000 0.000 0.212 167 K C -0.565 175.789 176.600 -0.410 0.000 1.049 167 K CA 1.744 57.839 56.287 -0.320 0.000 0.932 167 K CB -1.430 30.866 32.500 -0.340 0.000 0.717 167 K HN 0.111 nan 8.250 nan 0.000 0.441 168 P HA -0.098 nan 4.420 nan 0.000 0.220 168 P C 0.595 177.782 177.300 -0.189 0.000 1.148 168 P CA 1.013 63.846 63.100 -0.445 0.000 0.803 168 P CB -0.026 31.372 31.700 -0.503 0.000 0.782 172 K N -0.198 120.047 120.400 -0.259 0.000 2.168 172 K HA 0.243 4.563 4.320 -0.000 0.000 0.201 172 K C 1.008 177.235 176.600 -0.622 0.000 1.049 172 K CA 1.080 57.043 56.287 -0.541 0.000 0.974 172 K CB 0.082 32.059 32.500 -0.872 0.000 0.792 172 K HN 0.027 nan 8.250 nan 0.000 0.463 173 F N -0.127 119.793 119.950 -0.049 0.000 2.728 173 F HA 0.425 4.952 4.527 -0.000 0.000 0.314 173 F C 0.823 176.590 175.800 -0.054 0.000 1.094 173 F CA 0.030 58.002 58.000 -0.046 0.000 1.217 173 F CB 0.660 39.631 39.000 -0.047 0.000 1.056 173 F HN 0.163 nan 8.300 nan 0.000 0.577 174 G N 1.511 110.348 108.800 0.062 0.000 2.846 174 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.660 174 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.660 174 G C -1.127 173.755 174.900 -0.030 0.000 1.464 174 G CA -0.816 44.290 45.100 0.009 0.000 0.891 174 G HN 0.174 nan 8.290 nan 0.000 0.552 175 L N 0.527 121.699 121.223 -0.085 0.000 2.386 175 L HA 0.539 4.879 4.340 -0.000 0.000 0.271 175 L C 0.905 177.745 176.870 -0.051 0.000 0.993 175 L CA -0.995 53.739 54.840 -0.176 0.000 0.819 175 L CB 1.896 43.622 42.059 -0.554 0.000 1.294 175 L HN 0.764 nan 8.230 nan 0.000 0.414 176 E N 1.814 121.965 120.200 -0.081 0.000 2.192 176 E HA 0.345 4.695 4.350 -0.000 0.000 0.196 176 E C -0.049 176.537 176.600 -0.025 0.000 0.922 176 E CA 0.357 56.728 56.400 -0.049 0.000 0.924 176 E CB 1.065 30.683 29.700 -0.136 0.000 0.911 176 E HN 0.599 nan 8.360 nan 0.000 0.478 177 A N 0.866 123.587 122.820 -0.164 0.000 2.520 177 A HA 0.582 4.902 4.320 -0.000 0.000 0.298 177 A C -1.173 176.378 177.584 -0.055 0.000 1.051 177 A CA -0.536 51.421 52.037 -0.133 0.000 0.690 177 A CB 1.839 20.679 19.000 -0.266 0.000 1.281 177 A HN -0.044 nan 8.150 nan 0.000 0.402 178 V N 1.810 121.757 119.914 0.056 0.000 2.569 178 V HA 0.524 4.644 4.120 -0.000 0.000 0.301 178 V C -1.317 174.804 176.094 0.046 0.000 1.044 178 V CA -0.331 62.055 62.300 0.145 0.000 0.874 178 V CB 1.330 33.238 31.823 0.142 0.000 1.002 178 V HN 0.736 nan 8.190 nan 0.000 0.424 179 F N 4.850 125.005 119.950 0.342 0.000 2.420 179 F HA 0.714 5.241 4.527 -0.000 0.000 0.342 179 F C 0.136 176.106 175.800 0.285 0.000 1.113 179 F CA -0.582 57.579 58.000 0.268 0.000 1.059 179 F CB 1.573 40.669 39.000 0.161 0.000 1.128 179 F HN 0.259 nan 8.300 nan 0.000 0.475 180 I N 2.965 123.755 120.570 0.367 0.000 2.533 180 I HA 0.642 4.812 4.170 -0.000 0.000 0.290 180 I C -0.769 175.464 176.117 0.194 0.000 1.056 180 I CA -0.870 60.559 61.300 0.216 0.000 1.057 180 I CB 2.002 40.068 38.000 0.110 0.000 1.240 180 I HN 0.618 nan 8.210 nan 0.000 0.423 181 A N 4.016 126.929 122.820 0.154 0.000 2.319 181 A HA 0.797 5.117 4.320 -0.000 0.000 0.310 181 A C -0.088 177.515 177.584 0.032 0.000 1.152 181 A CA -0.481 51.617 52.037 0.101 0.000 0.783 181 A CB 1.111 20.189 19.000 0.130 0.000 1.184 181 A HN 0.742 nan 8.150 nan 0.000 0.474 185 A N 0.978 123.928 122.820 0.217 0.000 2.409 185 A HA 0.381 4.701 4.320 -0.000 0.000 0.246 185 A C 1.104 178.757 177.584 0.116 0.000 1.099 185 A CA 0.451 52.578 52.037 0.149 0.000 0.789 185 A CB 0.182 19.252 19.000 0.116 0.000 1.053 185 A HN 0.852 nan 8.150 nan 0.000 0.503 186 V N -1.563 118.376 119.914 0.041 0.000 3.174 186 V HA -0.018 4.102 4.120 -0.000 0.000 0.254 186 V C 1.929 178.027 176.094 0.007 0.000 1.120 186 V CA 1.604 63.907 62.300 0.005 0.000 1.114 186 V CB -0.883 30.914 31.823 -0.043 0.000 0.756 186 V HN 1.099 nan 8.190 nan 0.000 0.467 187 S N 1.622 117.339 115.700 0.028 0.000 2.442 187 S HA -0.028 4.442 4.470 -0.000 0.000 0.236 187 S C 1.998 176.648 174.600 0.084 0.000 1.007 187 S CA 1.403 59.642 58.200 0.064 0.000 0.965 187 S CB -1.015 62.246 63.200 0.101 0.000 0.773 187 S HN 0.791 nan 8.310 nan 0.000 0.504 188 G N 1.406 110.248 108.800 0.069 0.000 2.422 188 G HA2 0.126 4.086 3.960 -0.000 0.000 0.218 188 G HA3 0.126 4.086 3.960 -0.000 0.000 0.218 188 G C 1.491 176.428 174.900 0.061 0.000 1.140 188 G CA 0.483 45.626 45.100 0.072 0.000 0.775 188 G HN 0.786 nan 8.290 nan 0.000 0.545 189 A N -0.234 122.607 122.820 0.035 0.000 2.239 189 A HA 0.501 4.820 4.320 -0.000 0.000 0.209 189 A C 1.504 179.096 177.584 0.013 0.000 1.171 189 A CA 1.399 53.443 52.037 0.012 0.000 0.768 189 A CB -0.692 18.297 19.000 -0.018 0.000 0.790 189 A HN 1.796 nan 8.150 nan 0.000 0.478 190 G N -2.603 106.218 108.800 0.036 0.000 2.710 190 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.668 190 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.668 190 G C 0.196 175.042 174.900 -0.090 0.000 1.320 190 G CA 0.087 45.222 45.100 0.058 0.000 0.860 190 G HN 0.727 nan 8.290 nan 0.000 0.538 191 Y N 1.054 121.172 120.300 -0.303 0.000 2.242 191 Y HA 0.023 4.573 4.550 -0.000 0.000 0.291 191 Y C 2.271 177.994 175.900 -0.295 0.000 1.137 191 Y CA 2.371 60.134 58.100 -0.561 0.000 1.181 191 Y CB 0.196 38.299 38.460 -0.595 0.000 0.989 191 Y HN 0.457 nan 8.280 nan 0.000 0.527 192 N N 0.107 118.717 118.700 -0.149 0.000 2.376 192 N HA 0.132 4.872 4.740 -0.000 0.000 0.249 192 N C 1.106 176.544 175.510 -0.120 0.000 1.140 192 N CA 0.672 53.623 53.050 -0.165 0.000 0.870 192 N CB 0.584 39.038 38.487 -0.055 0.000 1.124 192 N HN 0.475 nan 8.380 nan 0.000 0.505 193 G N 0.038 108.759 108.800 -0.131 0.000 2.564 193 G HA2 0.011 3.970 3.960 -0.000 0.000 0.212 193 G HA3 0.011 3.970 3.960 -0.000 0.000 0.212 193 G C 0.415 175.264 174.900 -0.084 0.000 1.199 193 G CA 0.266 45.319 45.100 -0.079 0.000 0.832 193 G HN 0.132 nan 8.290 nan 0.000 0.565 194 V N 3.925 123.773 119.914 -0.110 0.000 2.348 194 V HA 0.321 4.441 4.120 -0.000 0.000 0.270 194 V C -1.779 174.242 176.094 -0.121 0.000 1.037 194 V CA -1.531 60.714 62.300 -0.092 0.000 0.872 194 V CB 1.136 32.913 31.823 -0.077 0.000 1.002 194 V HN 0.269 nan 8.190 nan 0.000 0.464 195 P HA 0.204 nan 4.420 nan 0.000 0.272 195 P C 0.272 177.518 177.300 -0.091 0.000 1.223 195 P CA -0.123 62.916 63.100 -0.102 0.000 0.784 195 P CB 0.736 32.394 31.700 -0.070 0.000 0.923 199 I N -2.058 118.496 120.570 -0.028 0.000 4.240 199 I HA 0.505 4.675 4.170 -0.000 0.000 0.331 199 I C -0.118 175.985 176.117 -0.022 0.000 1.381 199 I CA -0.472 60.814 61.300 -0.024 0.000 1.136 199 I CB 0.537 38.520 38.000 -0.029 0.000 1.137 199 I HN 0.051 nan 8.210 nan 0.000 0.411 200 L N 3.204 124.413 121.223 -0.024 0.000 2.385 200 L HA 0.326 4.666 4.340 -0.000 0.000 0.281 200 L C 0.311 177.172 176.870 -0.015 0.000 1.106 200 L CA 0.301 55.129 54.840 -0.020 0.000 0.856 200 L CB -0.606 41.440 42.059 -0.022 0.000 1.186 200 L HN 0.465 nan 8.230 nan 0.000 0.453 201 D N 2.613 123.005 120.400 -0.012 0.000 2.686 201 D HA -0.271 4.369 4.640 -0.000 0.000 0.235 201 D C -0.688 175.605 176.300 -0.010 0.000 1.160 201 D CA 1.153 55.147 54.000 -0.010 0.000 0.645 201 D CB -0.711 40.083 40.800 -0.009 0.000 1.039 201 D HN 0.735 nan 8.370 nan 0.000 0.423 202 N N -1.194 117.500 118.700 -0.011 0.000 3.185 202 N HA 0.696 5.436 4.740 -0.000 0.000 0.238 202 N C -1.927 173.578 175.510 -0.009 0.000 1.451 202 N CA -0.300 52.744 53.050 -0.009 0.000 0.888 202 N CB 0.811 39.292 38.487 -0.011 0.000 1.413 202 N HN 0.200 nan 8.380 nan 0.000 0.511 203 L N -1.331 119.889 121.223 -0.005 0.000 2.469 203 L HA 0.766 5.106 4.340 -0.000 0.000 0.256 203 L C -1.484 175.391 176.870 0.008 0.000 1.006 203 L CA -0.806 54.032 54.840 -0.003 0.000 0.832 203 L CB 1.416 43.472 42.059 -0.004 0.000 1.421 203 L HN 0.295 nan 8.230 nan 0.000 0.410 204 I N 1.864 122.443 120.570 0.016 0.000 2.362 204 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 204 I C -2.000 174.152 176.117 0.059 0.000 0.994 204 I CA -1.748 59.580 61.300 0.046 0.000 1.158 204 I CB 1.612 39.651 38.000 0.065 0.000 1.315 204 I HN 0.587 nan 8.210 nan 0.000 0.451 205 P HA 0.158 nan 4.420 nan 0.000 0.249 205 P C -0.575 176.830 177.300 0.175 0.000 1.593 205 P CA 0.180 63.332 63.100 0.086 0.000 0.896 205 P CB -0.336 31.402 31.700 0.063 0.000 1.581 206 F N 0.537 120.473 119.950 -0.023 0.000 2.639 206 F HA 0.489 5.016 4.527 -0.000 0.000 0.320 206 F C -2.016 173.768 175.800 -0.026 0.000 1.128 206 F CA -1.024 56.963 58.000 -0.021 0.000 1.037 206 F CB 1.270 40.259 39.000 -0.017 0.000 1.288 206 F HN -0.302 nan 8.300 nan 0.000 0.463 207 I N 5.915 126.020 120.570 -0.776 0.000 2.468 207 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 207 I C -0.597 174.938 176.117 -0.970 0.000 1.039 207 I CA -0.941 59.924 61.300 -0.725 0.000 1.074 207 I CB 1.950 39.748 38.000 -0.337 0.000 1.228 207 I HN 0.552 nan 8.210 nan 0.000 0.436 208 K N 6.371 126.169 120.400 -1.003 0.000 2.466 208 K HA -0.040 4.280 4.320 -0.000 0.000 0.278 208 K C 0.476 176.918 176.600 -0.264 0.000 1.048 208 K CA 0.686 56.628 56.287 -0.575 0.000 1.088 208 K CB 0.192 32.618 32.500 -0.123 0.000 0.884 208 K HN 0.702 nan 8.250 nan 0.000 0.478 209 N N 1.848 120.453 118.700 -0.159 0.000 2.936 209 N HA -0.225 4.515 4.740 -0.000 0.000 0.236 209 N C 0.572 176.033 175.510 -0.082 0.000 0.930 209 N CA 1.543 54.549 53.050 -0.074 0.000 0.966 209 N CB -0.827 37.636 38.487 -0.040 0.000 1.090 209 N HN 0.749 nan 8.380 nan 0.000 0.592 210 E N 1.209 121.326 120.200 -0.138 0.000 2.072 210 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 210 E C 1.583 178.148 176.600 -0.058 0.000 0.985 210 E CA 1.742 58.079 56.400 -0.104 0.000 0.801 210 E CB -0.010 29.599 29.700 -0.151 0.000 0.750 210 E HN 0.563 nan 8.360 nan 0.000 0.452 211 E N 0.010 120.179 120.200 -0.053 0.000 2.072 211 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 211 E C 2.048 178.646 176.600 -0.003 0.000 0.985 211 E CA 1.187 57.580 56.400 -0.012 0.000 0.801 211 E CB -0.131 29.575 29.700 0.009 0.000 0.750 211 E HN 0.377 nan 8.360 nan 0.000 0.452 212 E N 1.892 122.089 120.200 -0.006 0.000 2.058 212 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 212 E C 0.447 177.044 176.600 -0.006 0.000 0.997 212 E CA 1.020 57.419 56.400 -0.003 0.000 0.801 212 E CB 0.108 29.808 29.700 -0.000 0.000 0.746 212 E HN 0.000 nan 8.360 nan 0.000 0.450 216 T N -2.332 112.205 114.554 -0.028 0.000 3.071 216 T HA 0.152 4.502 4.350 -0.000 0.000 0.239 216 T C 1.437 176.131 174.700 -0.011 0.000 0.997 216 T CA 0.578 62.660 62.100 -0.031 0.000 1.134 216 T CB -0.039 68.818 68.868 -0.017 0.000 0.928 216 T HN 0.053 nan 8.240 nan 0.000 0.453 217 E N 1.797 122.005 120.200 0.013 0.000 2.118 217 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 217 E C 2.432 179.062 176.600 0.050 0.000 0.992 217 E CA 1.354 57.776 56.400 0.036 0.000 0.804 217 E CB -0.228 29.499 29.700 0.045 0.000 0.741 217 E HN 0.455 nan 8.360 nan 0.000 0.458 218 S N 1.012 116.743 115.700 0.051 0.000 2.383 218 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 218 S C 1.986 176.639 174.600 0.088 0.000 1.030 218 S CA 0.884 59.143 58.200 0.099 0.000 1.002 218 S CB -0.158 63.128 63.200 0.144 0.000 0.829 218 S HN 0.219 nan 8.310 nan 0.000 0.467 219 L N 0.903 122.111 121.223 -0.025 0.000 2.156 219 L HA -0.028 4.311 4.340 -0.000 0.000 0.208 219 L C 2.511 179.399 176.870 0.030 0.000 1.095 219 L CA 1.062 55.854 54.840 -0.079 0.000 0.770 219 L CB -0.416 41.532 42.059 -0.185 0.000 0.914 219 L HN 0.264 nan 8.230 nan 0.000 0.439 220 K N 0.932 121.365 120.400 0.054 0.000 2.031 220 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 220 K C 2.198 178.905 176.600 0.178 0.000 1.049 220 K CA 1.057 57.410 56.287 0.110 0.000 0.939 220 K CB -0.022 32.535 32.500 0.095 0.000 0.717 220 K HN 0.151 nan 8.250 nan 0.000 0.438 221 L N 0.832 122.129 121.223 0.123 0.000 2.079 221 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 221 L C 1.889 178.788 176.870 0.048 0.000 1.081 221 L CA 1.116 55.998 54.840 0.069 0.000 0.752 221 L CB -0.096 42.001 42.059 0.063 0.000 0.896 221 L HN 0.222 nan 8.230 nan 0.000 0.433 222 L N -0.993 120.306 121.223 0.126 0.000 2.628 222 L HA 0.220 4.560 4.340 -0.000 0.000 0.229 222 L C 1.178 178.152 176.870 0.174 0.000 1.137 222 L CA -0.517 54.413 54.840 0.150 0.000 0.909 222 L CB -0.274 41.936 42.059 0.252 0.000 1.137 222 L HN 0.132 nan 8.230 nan 0.000 0.470 223 G N -0.403 108.515 108.800 0.197 0.000 2.557 223 G HA2 0.392 4.352 3.960 -0.000 0.000 0.292 223 G HA3 0.392 4.352 3.960 -0.000 0.000 0.292 223 G C -0.506 174.539 174.900 0.243 0.000 1.237 223 G CA -0.139 45.075 45.100 0.189 0.000 0.978 223 G HN -0.008 nan 8.290 nan 0.000 0.498 224 T N 0.659 115.304 114.554 0.152 0.000 2.770 224 T HA 0.316 4.666 4.350 -0.000 0.000 0.283 224 T C -0.157 174.568 174.700 0.042 0.000 0.988 224 T CA -0.332 61.848 62.100 0.133 0.000 0.957 224 T CB 1.518 70.440 68.868 0.089 0.000 0.930 224 T HN 0.383 nan 8.240 nan 0.000 0.443 225 L N 3.995 125.222 121.223 0.006 0.000 2.477 225 L HA 0.411 4.751 4.340 -0.000 0.000 0.272 225 L C 0.114 176.973 176.870 -0.019 0.000 1.157 225 L CA 0.831 55.608 54.840 -0.105 0.000 0.889 225 L CB -0.157 41.822 42.059 -0.133 0.000 1.158 225 L HN 0.538 nan 8.230 nan 0.000 0.473 226 K N 4.149 124.533 120.400 -0.027 0.000 2.588 226 K HA 0.220 4.540 4.320 -0.000 0.000 0.250 226 K C -1.154 175.440 176.600 -0.009 0.000 0.972 226 K CA -0.544 55.740 56.287 -0.004 0.000 0.821 226 K CB 1.071 33.573 32.500 0.004 0.000 1.249 226 K HN 0.688 nan 8.250 nan 0.000 0.442 227 D N 2.840 123.239 120.400 -0.002 0.000 2.723 227 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 227 D C 0.569 176.864 176.300 -0.007 0.000 1.138 227 D CA 1.816 55.815 54.000 -0.002 0.000 0.676 227 D CB -1.222 39.577 40.800 -0.002 0.000 1.069 227 D HN 1.110 nan 8.370 nan 0.000 0.430 228 G N -0.566 108.229 108.800 -0.008 0.000 2.153 228 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.252 228 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.252 228 G C 0.240 175.124 174.900 -0.026 0.000 0.994 228 G CA 0.958 46.052 45.100 -0.011 0.000 0.698 228 G HN 0.551 nan 8.290 nan 0.000 0.521 229 K N -0.945 119.432 120.400 -0.039 0.000 2.502 229 K HA 0.577 4.897 4.320 -0.000 0.000 0.257 229 K C -0.282 176.271 176.600 -0.080 0.000 0.938 229 K CA -0.908 55.350 56.287 -0.049 0.000 0.819 229 K CB 2.785 35.268 32.500 -0.028 0.000 1.333 229 K HN 0.023 nan 8.250 nan 0.000 0.434 230 V N 2.395 122.250 119.914 -0.098 0.000 2.432 230 V HA 0.102 4.222 4.120 -0.000 0.000 0.271 230 V C 0.092 176.166 176.094 -0.032 0.000 1.046 230 V CA -0.296 61.936 62.300 -0.112 0.000 0.945 230 V CB 0.992 32.736 31.823 -0.132 0.000 0.992 230 V HN 0.710 nan 8.190 nan 0.000 0.471 231 E N 5.719 125.913 120.200 -0.011 0.000 2.105 231 E HA 0.297 4.646 4.350 -0.000 0.000 0.285 231 E C -0.482 176.134 176.600 0.027 0.000 1.055 231 E CA -0.614 55.791 56.400 0.008 0.000 0.843 231 E CB 0.615 30.322 29.700 0.013 0.000 1.067 231 E HN 0.620 nan 8.360 nan 0.000 0.398 232 L N 3.410 124.641 121.223 0.013 0.000 2.525 232 L HA 0.063 4.403 4.340 -0.000 0.000 0.278 232 L C 0.865 177.737 176.870 0.003 0.000 1.218 232 L CA -0.192 54.651 54.840 0.006 0.000 0.878 232 L CB 0.296 42.338 42.059 -0.028 0.000 1.127 232 L HN 0.643 nan 8.230 nan 0.000 0.492 233 A N 3.177 126.003 122.820 0.011 0.000 2.507 233 A HA 0.033 4.353 4.320 -0.000 0.000 0.235 233 A C 0.570 178.104 177.584 -0.084 0.000 1.070 233 A CA 0.067 52.124 52.037 0.034 0.000 0.768 233 A CB -0.110 18.988 19.000 0.163 0.000 1.011 233 A HN 0.913 nan 8.150 nan 0.000 0.502 234 N N -0.727 117.975 118.700 0.004 0.000 2.187 234 N HA 0.232 4.972 4.740 -0.000 0.000 0.212 234 N C -0.304 175.198 175.510 -0.014 0.000 1.152 234 N CA -0.156 52.874 53.050 -0.032 0.000 0.872 234 N CB 0.211 38.708 38.487 0.015 0.000 1.025 234 N HN 0.699 nan 8.380 nan 0.000 0.514 235 F N 0.369 120.306 119.950 -0.021 0.000 2.406 235 F HA 0.459 4.986 4.527 -0.000 0.000 0.327 235 F C 0.282 176.052 175.800 -0.050 0.000 1.153 235 F CA -1.142 56.833 58.000 -0.041 0.000 1.218 235 F CB 0.682 39.657 39.000 -0.042 0.000 1.215 235 F HN -0.339 nan 8.300 nan 0.000 0.570 236 K N 2.856 123.298 120.400 0.070 0.000 2.143 236 K HA 0.626 4.945 4.320 -0.000 0.000 0.272 236 K C -1.078 175.528 176.600 0.010 0.000 1.001 236 K CA -0.642 55.617 56.287 -0.047 0.000 0.915 236 K CB 1.781 34.253 32.500 -0.048 0.000 1.047 236 K HN 0.796 nan 8.250 nan 0.000 0.458 237 I N 0.672 121.189 120.570 -0.089 0.000 2.607 237 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 237 I C -1.530 174.526 176.117 -0.102 0.000 1.129 237 I CA -0.174 61.099 61.300 -0.045 0.000 1.042 237 I CB 1.930 39.959 38.000 0.048 0.000 1.242 237 I HN 0.536 nan 8.210 nan 0.000 0.421 238 S N 5.889 121.500 115.700 -0.148 0.000 2.647 238 S HA 0.885 5.355 4.470 -0.000 0.000 0.300 238 S C -0.865 173.788 174.600 0.089 0.000 1.129 238 S CA -0.282 57.886 58.200 -0.053 0.000 1.029 238 S CB 1.384 64.527 63.200 -0.095 0.000 1.007 238 S HN 0.801 nan 8.310 nan 0.000 0.484 239 A N 3.052 125.927 122.820 0.092 0.000 2.355 239 A HA 0.847 5.167 4.320 -0.000 0.000 0.324 239 A C -0.334 177.309 177.584 0.098 0.000 1.117 239 A CA -0.702 51.397 52.037 0.104 0.000 0.785 239 A CB 1.748 20.784 19.000 0.060 0.000 1.254 239 A HN 0.767 nan 8.150 nan 0.000 0.453 240 S N 0.495 116.252 115.700 0.096 0.000 2.659 240 S HA 0.545 5.015 4.470 -0.000 0.000 0.312 240 S C -0.845 173.774 174.600 0.033 0.000 1.114 240 S CA -0.422 57.818 58.200 0.067 0.000 1.063 240 S CB 0.121 63.364 63.200 0.072 0.000 0.996 240 S HN 0.844 nan 8.310 nan 0.000 0.478 241 C N 5.165 124.467 119.300 0.004 0.000 2.411 241 C HA 0.707 5.166 4.460 -0.000 0.000 0.330 241 C C -0.083 174.881 174.990 -0.044 0.000 1.224 241 C CA -0.927 58.064 59.018 -0.045 0.000 1.770 241 C CB 0.593 28.277 27.740 -0.093 0.000 2.297 241 C HN 0.883 nan 8.230 nan 0.000 0.507 242 N N 1.212 119.873 118.700 -0.065 0.000 2.277 242 N HA 0.444 5.184 4.740 -0.000 0.000 0.286 242 N C -1.263 174.200 175.510 -0.078 0.000 1.140 242 N CA -0.762 52.261 53.050 -0.045 0.000 0.799 242 N CB 2.262 40.737 38.487 -0.020 0.000 1.596 242 N HN 0.613 nan 8.380 nan 0.000 0.473 243 R N 1.090 121.558 120.500 -0.054 0.000 2.294 243 R HA 0.565 4.905 4.340 -0.000 0.000 0.319 243 R C -0.571 175.709 176.300 -0.034 0.000 0.984 243 R CA -0.575 55.490 56.100 -0.058 0.000 0.861 243 R CB 0.836 31.107 30.300 -0.047 0.000 1.104 243 R HN 0.475 nan 8.270 nan 0.000 0.451 244 V N 0.711 120.605 119.914 -0.033 0.000 3.126 244 V HA 0.763 4.883 4.120 -0.000 0.000 0.314 244 V C -0.105 175.979 176.094 -0.017 0.000 1.138 244 V CA -1.027 61.261 62.300 -0.021 0.000 1.034 244 V CB 1.848 33.661 31.823 -0.017 0.000 1.075 244 V HN 0.835 nan 8.190 nan 0.000 0.442 245 A N 1.697 124.508 122.820 -0.015 0.000 3.026 245 A HA 0.624 4.944 4.320 -0.000 0.000 0.272 245 A C -0.100 177.477 177.584 -0.011 0.000 1.782 245 A CA -0.059 51.969 52.037 -0.016 0.000 1.451 245 A CB -1.302 17.689 19.000 -0.015 0.000 1.081 245 A HN 1.083 nan 8.150 nan 0.000 0.611 246 V N 2.418 122.327 119.914 -0.008 0.000 2.709 246 V HA 0.277 4.397 4.120 -0.000 0.000 0.308 246 V C 1.019 177.109 176.094 -0.007 0.000 1.062 246 V CA -0.466 61.831 62.300 -0.005 0.000 0.901 246 V CB 1.810 33.635 31.823 0.003 0.000 1.003 246 V HN 0.705 nan 8.190 nan 0.000 0.425 247 I N 0.949 121.510 120.570 -0.014 0.000 2.188 247 I HA 0.049 4.219 4.170 -0.000 0.000 0.237 247 I C 0.298 176.392 176.117 -0.037 0.000 1.073 247 I CA 1.343 62.636 61.300 -0.011 0.000 1.359 247 I CB 0.247 38.252 38.000 0.009 0.000 1.083 247 I HN 0.586 nan 8.210 nan 0.000 0.412 248 D N 0.246 120.587 120.400 -0.098 0.000 2.619 248 D HA 0.526 5.166 4.640 -0.000 0.000 0.241 248 D C -0.444 175.699 176.300 -0.262 0.000 1.087 248 D CA 0.186 54.034 54.000 -0.255 0.000 0.851 248 D CB 2.111 42.653 40.800 -0.429 0.000 1.474 248 D HN 0.315 nan 8.370 nan 0.000 0.478 249 G N 1.465 110.079 108.800 -0.309 0.000 3.435 249 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.683 249 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.683 249 G C -1.161 173.749 174.900 0.018 0.000 1.189 249 G CA -0.953 44.037 45.100 -0.184 0.000 1.069 249 G HN 0.604 nan 8.290 nan 0.000 0.508 250 H N 1.045 120.081 119.070 -0.057 0.000 2.527 250 H HA 0.582 5.138 4.556 -0.000 0.000 0.321 250 H C 0.195 175.511 175.328 -0.020 0.000 1.087 250 H CA -0.174 55.854 56.048 -0.032 0.000 1.337 250 H CB 1.387 31.137 29.762 -0.020 0.000 1.440 250 H HN 0.399 nan 8.280 nan 0.000 0.490 251 T N 3.833 118.444 114.554 0.095 0.000 2.823 251 T HA 0.246 4.596 4.350 -0.000 0.000 0.279 251 T C -0.164 174.543 174.700 0.012 0.000 0.998 251 T CA -0.900 61.225 62.100 0.041 0.000 0.994 251 T CB 1.345 70.224 68.868 0.018 0.000 0.960 251 T HN 0.598 nan 8.240 nan 0.000 0.448 252 E N 1.441 121.640 120.200 -0.002 0.000 2.224 252 E HA 0.408 4.758 4.350 -0.000 0.000 0.265 252 E C -0.936 175.597 176.600 -0.111 0.000 0.878 252 E CA -0.711 55.667 56.400 -0.036 0.000 0.759 252 E CB 1.802 31.492 29.700 -0.017 0.000 1.164 252 E HN 0.387 nan 8.360 nan 0.000 0.414 253 S N 3.148 118.766 115.700 -0.137 0.000 2.411 253 S HA 0.377 4.847 4.470 -0.000 0.000 0.294 253 S C -0.060 174.266 174.600 -0.456 0.000 1.115 253 S CA -0.411 57.605 58.200 -0.306 0.000 1.071 253 S CB 0.055 63.133 63.200 -0.204 0.000 0.967 253 S HN 0.332 nan 8.310 nan 0.000 0.488 254 I N 3.748 123.872 120.570 -0.744 0.000 2.433 254 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 254 I C -1.163 174.453 176.117 -0.835 0.000 1.001 254 I CA -0.679 60.212 61.300 -0.681 0.000 1.119 254 I CB 1.404 38.930 38.000 -0.790 0.000 1.289 254 I HN 0.468 nan 8.210 nan 0.000 0.438 255 F N 5.364 125.281 119.950 -0.055 0.000 2.477 255 F HA 0.569 5.096 4.527 -0.000 0.000 0.335 255 F C -0.286 175.695 175.800 0.301 0.000 1.130 255 F CA -0.999 57.060 58.000 0.099 0.000 0.948 255 F CB 1.693 40.752 39.000 0.099 0.000 1.154 255 F HN -0.019 nan 8.300 nan 0.000 0.439 256 V N 3.309 123.480 119.914 0.429 0.000 2.487 256 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 256 V C -0.427 175.786 176.094 0.198 0.000 1.028 256 V CA -1.127 61.346 62.300 0.289 0.000 0.860 256 V CB 1.929 33.860 31.823 0.180 0.000 0.991 256 V HN 0.657 nan 8.190 nan 0.000 0.427 257 K N 3.411 123.714 120.400 -0.162 0.000 2.293 257 K HA 0.534 4.854 4.320 -0.000 0.000 0.267 257 K C 0.243 176.704 176.600 -0.231 0.000 1.010 257 K CA -0.333 55.709 56.287 -0.408 0.000 0.875 257 K CB 1.220 33.020 32.500 -1.166 0.000 1.106 257 K HN 0.920 nan 8.250 nan 0.000 0.450 258 T N 0.529 115.006 114.554 -0.129 0.000 2.847 258 T HA 0.257 4.607 4.350 -0.000 0.000 0.279 258 T C 1.031 175.701 174.700 -0.050 0.000 0.984 258 T CA -0.531 61.528 62.100 -0.069 0.000 0.988 258 T CB 1.393 70.246 68.868 -0.026 0.000 1.040 258 T HN 0.556 nan 8.240 nan 0.000 0.528 259 K N -0.046 120.355 120.400 0.001 0.000 2.021 259 K HA -0.003 4.316 4.320 -0.000 0.000 0.205 259 K C 2.167 178.788 176.600 0.034 0.000 1.047 259 K CA 0.936 57.230 56.287 0.012 0.000 0.943 259 K CB 0.042 32.556 32.500 0.024 0.000 0.725 259 K HN 0.567 nan 8.250 nan 0.000 0.439 260 E N -0.042 120.210 120.200 0.086 0.000 2.371 260 E HA 0.065 4.414 4.350 -0.000 0.000 0.194 260 E C 0.600 177.246 176.600 0.076 0.000 1.012 260 E CA 0.407 56.870 56.400 0.105 0.000 0.860 260 E CB 0.346 30.155 29.700 0.181 0.000 0.811 260 E HN 0.407 nan 8.360 nan 0.000 0.502 261 G N 0.652 109.467 108.800 0.024 0.000 2.777 261 G HA2 0.165 4.125 3.960 -0.000 0.000 0.686 261 G HA3 0.165 4.125 3.960 -0.000 0.000 0.686 261 G C -0.618 174.173 174.900 -0.181 0.000 1.177 261 G CA -0.431 44.638 45.100 -0.052 0.000 0.775 261 G HN 0.493 nan 8.290 nan 0.000 0.613 262 A N 1.601 124.242 122.820 -0.298 0.000 2.589 262 A HA 0.823 5.142 4.320 -0.000 0.000 0.296 262 A C -0.443 176.964 177.584 -0.295 0.000 1.062 262 A CA -0.566 51.147 52.037 -0.541 0.000 0.686 262 A CB 1.619 19.883 19.000 -1.226 0.000 1.282 262 A HN 0.804 nan 8.150 nan 0.000 0.404 263 E N 1.301 121.359 120.200 -0.235 0.000 2.283 263 E HA 0.347 4.697 4.350 -0.000 0.000 0.271 263 E C -1.790 174.737 176.600 -0.121 0.000 1.031 263 E CA -1.976 54.351 56.400 -0.122 0.000 0.868 263 E CB 0.763 30.425 29.700 -0.063 0.000 1.094 263 E HN 0.281 nan 8.360 nan 0.000 0.401 264 P HA -0.197 nan 4.420 nan 0.000 0.216 264 P C 0.577 177.849 177.300 -0.047 0.000 1.154 264 P CA 1.576 64.647 63.100 -0.047 0.000 0.865 264 P CB 0.347 32.038 31.700 -0.015 0.000 0.789 265 E N -0.174 120.007 120.200 -0.031 0.000 2.110 265 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 265 E C 1.910 178.512 176.600 0.002 0.000 0.988 265 E CA 1.107 57.501 56.400 -0.012 0.000 0.804 265 E CB -0.841 28.859 29.700 0.000 0.000 0.745 265 E HN 0.438 nan 8.360 nan 0.000 0.458 266 E N 0.349 120.546 120.200 -0.005 0.000 2.072 266 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 266 E C 1.957 178.612 176.600 0.091 0.000 0.985 266 E CA 0.695 57.136 56.400 0.068 0.000 0.801 266 E CB -0.043 29.681 29.700 0.040 0.000 0.750 266 E HN 0.199 nan 8.360 nan 0.000 0.452 267 I N 1.569 122.109 120.570 -0.050 0.000 2.179 267 I HA -0.253 3.916 4.170 -0.000 0.000 0.242 267 I C 2.448 178.533 176.117 -0.053 0.000 1.088 267 I CA 1.354 62.623 61.300 -0.051 0.000 1.357 267 I CB -0.882 37.035 38.000 -0.138 0.000 1.051 267 I HN 0.090 nan 8.210 nan 0.000 0.409 268 K N 1.016 121.380 120.400 -0.061 0.000 2.063 268 K HA -0.264 4.055 4.320 -0.000 0.000 0.208 268 K C 2.094 178.687 176.600 -0.011 0.000 1.048 268 K CA 1.983 58.237 56.287 -0.055 0.000 0.928 268 K CB -0.040 32.437 32.500 -0.037 0.000 0.713 268 K HN 0.279 nan 8.250 nan 0.000 0.442 269 E N 0.518 120.732 120.200 0.024 0.000 2.047 269 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 269 E C 0.854 177.488 176.600 0.057 0.000 0.987 269 E CA 1.100 57.526 56.400 0.045 0.000 0.799 269 E CB -0.023 29.713 29.700 0.060 0.000 0.752 269 E HN 0.254 nan 8.360 nan 0.000 0.449 273 K N 0.227 120.685 120.400 0.096 0.000 2.400 273 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 273 K C 0.551 177.237 176.600 0.144 0.000 1.033 273 K CA -0.211 56.133 56.287 0.096 0.000 1.021 273 K CB 0.223 32.769 32.500 0.077 0.000 0.808 273 K HN 0.111 nan 8.250 nan 0.000 0.505 274 F N 3.010 122.967 119.950 0.011 0.000 2.506 274 F HA -0.014 4.513 4.527 -0.000 0.000 0.369 274 F C -0.149 175.674 175.800 0.038 0.000 1.114 274 F CA -0.273 57.737 58.000 0.016 0.000 1.121 274 F CB 0.176 39.178 39.000 0.004 0.000 1.104 274 F HN -0.097 nan 8.300 nan 0.000 0.564 275 D N 7.858 128.067 120.400 -0.318 0.000 3.602 275 D HA 0.162 4.801 4.640 -0.000 0.000 0.275 275 D C -1.921 174.268 176.300 -0.184 0.000 1.348 275 D CA -0.666 53.197 54.000 -0.228 0.000 0.768 275 D CB 0.541 41.327 40.800 -0.024 0.000 1.373 275 D HN 0.243 nan 8.370 nan 0.000 0.683 276 P HA 0.007 nan 4.420 nan 0.000 0.223 276 P C 1.222 178.507 177.300 -0.025 0.000 1.151 276 P CA 0.348 63.368 63.100 -0.134 0.000 0.787 276 P CB 0.550 32.161 31.700 -0.149 0.000 0.788 277 L N -0.453 120.780 121.223 0.018 0.000 2.667 277 L HA 0.164 4.504 4.340 -0.000 0.000 0.232 277 L C 1.245 178.099 176.870 -0.026 0.000 1.138 277 L CA -0.419 54.483 54.840 0.103 0.000 0.921 277 L CB -0.429 41.765 42.059 0.224 0.000 1.180 277 L HN 0.032 nan 8.230 nan 0.000 0.487 278 K N -0.446 119.894 120.400 -0.100 0.000 2.319 278 K HA 0.002 4.321 4.320 -0.000 0.000 0.265 278 K C -0.171 176.269 176.600 -0.266 0.000 1.000 278 K CA -0.222 55.853 56.287 -0.353 0.000 0.943 278 K CB 0.541 32.935 32.500 -0.176 0.000 0.950 278 K HN -0.026 nan 8.250 nan 0.000 0.485 279 D N 0.523 120.731 120.400 -0.320 0.000 3.059 279 D HA -0.181 4.458 4.640 -0.000 0.000 0.220 279 D C 0.464 176.672 176.300 -0.152 0.000 1.169 279 D CA 1.062 54.945 54.000 -0.195 0.000 0.902 279 D CB -1.092 39.632 40.800 -0.126 0.000 1.116 279 D HN 0.590 nan 8.370 nan 0.000 0.417 280 L N -0.263 120.858 121.223 -0.169 0.000 2.585 280 L HA 0.105 4.444 4.340 -0.000 0.000 0.226 280 L C 1.028 177.836 176.870 -0.103 0.000 1.113 280 L CA -0.008 54.766 54.840 -0.109 0.000 0.876 280 L CB -0.023 41.998 42.059 -0.064 0.000 1.072 280 L HN 0.019 nan 8.230 nan 0.000 0.468 281 N N 1.161 119.778 118.700 -0.140 0.000 2.725 281 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 281 N C -0.140 175.334 175.510 -0.061 0.000 1.103 281 N CA 0.601 53.586 53.050 -0.108 0.000 0.707 281 N CB -1.194 37.239 38.487 -0.090 0.000 1.043 281 N HN 0.275 nan 8.380 nan 0.000 0.553 282 L N 0.869 122.079 121.223 -0.021 0.000 2.534 282 L HA 0.030 4.370 4.340 -0.000 0.000 0.271 282 L C -0.746 176.160 176.870 0.059 0.000 1.178 282 L CA -1.119 53.755 54.840 0.057 0.000 0.907 282 L CB 0.313 42.465 42.059 0.155 0.000 1.164 282 L HN -0.086 nan 8.230 nan 0.000 0.482 283 P HA -0.133 nan 4.420 nan 0.000 0.216 283 P C 0.953 178.250 177.300 -0.005 0.000 1.150 283 P CA 1.253 64.301 63.100 -0.087 0.000 0.843 283 P CB 0.195 31.697 31.700 -0.331 0.000 0.787 284 T N -2.480 112.125 114.554 0.084 0.000 3.163 284 T HA 0.064 4.414 4.350 -0.000 0.000 0.252 284 T C 0.217 174.972 174.700 0.092 0.000 1.056 284 T CA -0.346 61.806 62.100 0.087 0.000 0.947 284 T CB -0.868 68.075 68.868 0.126 0.000 1.016 284 T HN 0.045 nan 8.240 nan 0.000 0.554 285 Y N 2.771 123.079 120.300 0.013 0.000 2.702 285 Y HA 0.361 4.911 4.550 -0.000 0.000 0.336 285 Y C 0.029 175.925 175.900 -0.006 0.000 1.235 285 Y CA -0.592 57.512 58.100 0.008 0.000 1.492 285 Y CB 0.183 38.643 38.460 0.001 0.000 1.308 285 Y HN 0.229 nan 8.280 nan 0.000 0.589 286 A N 5.742 127.985 122.820 -0.963 0.000 2.606 286 A HA 0.438 4.758 4.320 -0.000 0.000 0.293 286 A C -1.158 175.754 177.584 -1.120 0.000 1.082 286 A CA -1.211 50.292 52.037 -0.890 0.000 0.685 286 A CB 0.977 19.770 19.000 -0.345 0.000 1.284 286 A HN 0.791 nan 8.150 nan 0.000 0.408 287 K N 1.514 121.537 120.400 -0.628 0.000 2.491 287 K HA 0.140 4.460 4.320 -0.000 0.000 0.279 287 K C -1.778 174.700 176.600 -0.203 0.000 1.026 287 K CA -0.604 55.511 56.287 -0.285 0.000 1.070 287 K CB 0.487 32.940 32.500 -0.077 0.000 0.887 287 K HN 0.305 nan 8.250 nan 0.000 0.481 288 P HA -0.121 nan 4.420 nan 0.000 0.215 288 P C -0.380 176.949 177.300 0.048 0.000 1.157 288 P CA 1.290 64.375 63.100 -0.026 0.000 0.868 288 P CB 0.207 31.928 31.700 0.035 0.000 0.788 289 I N -1.292 119.322 120.570 0.073 0.000 2.439 289 I HA 0.199 4.369 4.170 -0.000 0.000 0.285 289 I C -0.863 175.272 176.117 0.029 0.000 1.021 289 I CA -0.956 60.381 61.300 0.061 0.000 1.091 289 I CB 2.747 40.796 38.000 0.083 0.000 1.242 289 I HN -0.409 nan 8.210 nan 0.000 0.439 290 V N 6.686 126.608 119.914 0.013 0.000 2.370 290 V HA 0.385 4.505 4.120 -0.000 0.000 0.283 290 V C 0.238 176.335 176.094 0.005 0.000 1.023 290 V CA -0.608 61.696 62.300 0.007 0.000 0.857 290 V CB 1.611 33.435 31.823 0.002 0.000 0.985 290 V HN 0.404 nan 8.190 nan 0.000 0.443 291 I N 5.827 126.397 120.570 0.001 0.000 2.371 291 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 291 I C 0.392 176.509 176.117 0.001 0.000 1.028 291 I CA -0.431 60.866 61.300 -0.006 0.000 1.345 291 I CB 0.908 38.901 38.000 -0.012 0.000 1.407 291 I HN 0.463 nan 8.210 nan 0.000 0.501 292 R N 5.162 125.665 120.500 0.004 0.000 2.368 292 R HA 0.284 4.624 4.340 -0.000 0.000 0.302 292 R C 0.694 176.998 176.300 0.006 0.000 1.002 292 R CA -0.539 55.565 56.100 0.007 0.000 0.929 292 R CB 1.492 31.799 30.300 0.011 0.000 1.073 292 R HN 0.464 nan 8.270 nan 0.000 0.464 293 E N 1.184 121.387 120.200 0.006 0.000 2.452 293 E HA 0.030 4.380 4.350 -0.000 0.000 0.197 293 E C -0.351 176.253 176.600 0.007 0.000 1.022 293 E CA 0.270 56.674 56.400 0.006 0.000 0.890 293 E CB 0.445 30.148 29.700 0.005 0.000 0.918 293 E HN 0.501 nan 8.360 nan 0.000 0.496 294 E N 0.546 120.750 120.200 0.007 0.000 2.404 294 E HA -0.003 4.347 4.350 -0.000 0.000 0.261 294 E C 1.527 178.132 176.600 0.008 0.000 1.074 294 E CA -0.028 56.376 56.400 0.007 0.000 0.917 294 E CB 0.508 30.212 29.700 0.008 0.000 0.965 294 E HN 0.112 nan 8.360 nan 0.000 0.433 295 I N -1.020 119.554 120.570 0.007 0.000 2.614 295 I HA -0.089 4.080 4.170 -0.000 0.000 0.258 295 I C 0.560 176.681 176.117 0.007 0.000 1.189 295 I CA 0.987 62.291 61.300 0.007 0.000 1.462 295 I CB -0.169 37.835 38.000 0.006 0.000 1.092 295 I HN 0.302 nan 8.210 nan 0.000 0.442 296 D N 0.478 120.882 120.400 0.007 0.000 2.696 296 D HA 0.213 4.852 4.640 -0.000 0.000 0.269 296 D C 0.134 176.438 176.300 0.007 0.000 1.319 296 D CA -0.392 53.611 54.000 0.006 0.000 0.826 296 D CB 0.256 41.059 40.800 0.005 0.000 1.086 296 D HN 0.203 nan 8.370 nan 0.000 0.481 297 R N 1.001 121.507 120.500 0.009 0.000 2.803 297 R HA 0.553 4.893 4.340 -0.000 0.000 0.276 297 R C -2.777 173.533 176.300 0.016 0.000 0.978 297 R CA -1.775 54.332 56.100 0.012 0.000 0.939 297 R CB 1.572 31.879 30.300 0.012 0.000 1.179 297 R HN 0.067 nan 8.270 nan 0.000 0.472 298 P HA 0.199 nan 4.420 nan 0.000 0.276 298 P C -1.063 176.245 177.300 0.013 0.000 1.244 298 P CA -0.428 62.683 63.100 0.018 0.000 0.801 298 P CB 0.966 32.680 31.700 0.024 0.000 1.006 299 Q N 1.702 121.509 119.800 0.011 0.000 2.353 299 Q HA 0.280 4.620 4.340 -0.000 0.000 0.268 299 Q C -1.842 174.161 176.000 0.005 0.000 1.045 299 Q CA -1.904 53.904 55.803 0.008 0.000 0.811 299 Q CB 1.938 30.680 28.738 0.006 0.000 1.305 299 Q HN 0.254 nan 8.270 nan 0.000 0.447 300 P HA -0.249 nan 4.420 nan 0.000 0.215 300 P C 0.943 178.235 177.300 -0.013 0.000 1.163 300 P CA 1.430 64.522 63.100 -0.012 0.000 0.894 300 P CB 0.257 31.947 31.700 -0.016 0.000 0.791 301 R N -0.464 120.032 120.500 -0.006 0.000 2.115 301 R HA -0.023 4.316 4.340 -0.000 0.000 0.230 301 R C 2.209 178.514 176.300 0.010 0.000 1.111 301 R CA 1.007 57.107 56.100 0.001 0.000 0.976 301 R CB -0.591 29.712 30.300 0.004 0.000 0.870 301 R HN 0.181 nan 8.270 nan 0.000 0.445 302 L N -0.492 120.737 121.223 0.010 0.000 2.209 302 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 302 L C 0.958 177.838 176.870 0.017 0.000 1.094 302 L CA 0.888 55.736 54.840 0.013 0.000 0.790 302 L CB -0.059 42.007 42.059 0.011 0.000 0.932 302 L HN 0.157 nan 8.230 nan 0.000 0.447 303 D N -0.673 119.738 120.400 0.017 0.000 2.500 303 D HA 0.021 4.661 4.640 -0.000 0.000 0.218 303 D C 1.987 178.307 176.300 0.032 0.000 1.140 303 D CA 0.039 54.052 54.000 0.021 0.000 0.830 303 D CB 0.430 41.241 40.800 0.018 0.000 1.055 303 D HN 0.340 nan 8.370 nan 0.000 0.512 304 R N 1.257 121.780 120.500 0.038 0.000 2.189 304 R HA -0.039 4.300 4.340 -0.000 0.000 0.223 304 R C 1.382 177.774 176.300 0.154 0.000 1.092 304 R CA 1.023 57.168 56.100 0.076 0.000 0.989 304 R CB -0.488 29.813 30.300 0.003 0.000 0.876 304 R HN -0.086 nan 8.270 nan 0.000 0.457 305 N N 1.239 119.999 118.700 0.101 0.000 2.515 305 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 305 N C -0.254 175.269 175.510 0.022 0.000 1.109 305 N CA 0.025 53.113 53.050 0.064 0.000 0.903 305 N CB 0.071 38.586 38.487 0.047 0.000 0.969 305 N HN 0.241 nan 8.380 nan 0.000 0.450 306 E N -0.011 120.202 120.200 0.022 0.000 2.558 306 E HA 0.177 4.527 4.350 -0.000 0.000 0.255 306 E C 0.869 177.457 176.600 -0.021 0.000 0.968 306 E CA 1.010 57.412 56.400 0.002 0.000 0.939 306 E CB -0.348 29.356 29.700 0.006 0.000 0.921 306 E HN 0.324 nan 8.360 nan 0.000 0.477 307 G N 4.774 113.554 108.800 -0.034 0.000 2.249 307 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.273 307 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.273 307 G C 0.297 175.158 174.900 -0.065 0.000 1.036 307 G CA 0.555 45.617 45.100 -0.063 0.000 0.824 307 G HN 0.959 nan 8.290 nan 0.000 0.504 308 N N -1.839 116.832 118.700 -0.049 0.000 2.725 308 N HA 0.001 4.741 4.740 -0.000 0.000 0.249 308 N C 1.217 176.658 175.510 -0.115 0.000 1.103 308 N CA 1.705 54.717 53.050 -0.065 0.000 0.707 308 N CB -0.810 37.642 38.487 -0.058 0.000 1.043 308 N HN 2.391 nan 8.380 nan 0.000 0.553 312 I N 2.774 123.352 120.570 0.013 0.000 2.441 312 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 312 I C 0.007 176.143 176.117 0.032 0.000 1.049 312 I CA -0.313 61.009 61.300 0.037 0.000 1.381 312 I CB 0.763 38.798 38.000 0.059 0.000 1.409 312 I HN 0.354 nan 8.210 nan 0.000 0.523 313 V N 7.503 127.439 119.914 0.036 0.000 2.370 313 V HA 0.440 4.559 4.120 -0.000 0.000 0.283 313 V C 0.141 176.261 176.094 0.043 0.000 1.023 313 V CA -0.657 61.661 62.300 0.030 0.000 0.857 313 V CB 2.015 33.854 31.823 0.026 0.000 0.985 313 V HN 0.444 nan 8.190 nan 0.000 0.443 314 V N 3.743 123.676 119.914 0.032 0.000 2.604 314 V HA 0.967 5.087 4.120 -0.000 0.000 0.305 314 V C 0.528 176.640 176.094 0.030 0.000 1.043 314 V CA -0.039 62.289 62.300 0.045 0.000 0.888 314 V CB 1.821 33.632 31.823 -0.019 0.000 0.995 314 V HN 1.023 nan 8.190 nan 0.000 0.429 315 G N 2.223 111.056 108.800 0.056 0.000 2.725 315 G HA2 0.621 4.581 3.960 -0.000 0.000 0.288 315 G HA3 0.621 4.581 3.960 -0.000 0.000 0.288 315 G C -0.365 174.567 174.900 0.054 0.000 1.399 315 G CA -0.887 44.235 45.100 0.037 0.000 0.859 315 G HN 0.578 nan 8.290 nan 0.000 0.479 316 R N -1.311 119.209 120.500 0.034 0.000 3.641 316 R HA -0.168 4.172 4.340 -0.000 0.000 0.286 316 R C 0.011 176.344 176.300 0.054 0.000 1.153 316 R CA 0.407 56.527 56.100 0.033 0.000 0.775 316 R CB -1.846 28.466 30.300 0.020 0.000 1.215 316 R HN 0.486 nan 8.270 nan 0.000 0.474 317 I N 2.417 123.018 120.570 0.051 0.000 2.664 317 I HA -0.028 4.142 4.170 -0.000 0.000 0.284 317 I C 1.226 177.365 176.117 0.037 0.000 1.154 317 I CA 0.846 62.178 61.300 0.053 0.000 1.402 317 I CB 0.054 38.040 38.000 -0.025 0.000 1.395 317 I HN 0.211 nan 8.210 nan 0.000 0.545 318 R N 4.517 125.049 120.500 0.054 0.000 2.752 318 R HA 0.515 4.855 4.340 -0.000 0.000 0.271 318 R C -1.291 175.038 176.300 0.049 0.000 1.026 318 R CA -1.252 54.871 56.100 0.038 0.000 0.901 318 R CB 1.105 31.424 30.300 0.032 0.000 1.243 318 R HN 0.230 nan 8.270 nan 0.000 0.463 319 K N 0.764 121.187 120.400 0.038 0.000 2.436 319 K HA 0.009 4.329 4.320 -0.000 0.000 0.275 319 K C -0.804 175.837 176.600 0.069 0.000 0.999 319 K CA 0.398 56.712 56.287 0.046 0.000 0.980 319 K CB 0.427 32.946 32.500 0.031 0.000 0.919 319 K HN 0.459 nan 8.250 nan 0.000 0.484 320 D N 2.377 122.834 120.400 0.095 0.000 2.233 320 D HA 0.179 4.819 4.640 -0.000 0.000 0.240 320 D C -1.838 174.512 176.300 0.083 0.000 1.074 320 D CA -2.155 51.916 54.000 0.119 0.000 0.838 320 D CB 1.425 42.344 40.800 0.199 0.000 1.124 320 D HN 0.141 nan 8.370 nan 0.000 0.475 321 P HA -0.023 nan 4.420 nan 0.000 0.225 321 P C 0.461 177.773 177.300 0.021 0.000 1.148 321 P CA 0.974 64.087 63.100 0.021 0.000 0.779 321 P CB 0.338 32.033 31.700 -0.008 0.000 0.780 322 I N -3.990 116.589 120.570 0.014 0.000 3.345 322 I HA 0.074 4.243 4.170 -0.000 0.000 0.258 322 I C 1.279 177.549 176.117 0.256 0.000 1.134 322 I CA 0.172 61.484 61.300 0.020 0.000 1.457 322 I CB -0.181 37.693 38.000 -0.211 0.000 1.425 322 I HN -0.241 nan 8.210 nan 0.000 0.461 323 F N 1.481 121.473 119.950 0.071 0.000 2.317 323 F HA 0.186 4.713 4.527 -0.000 0.000 0.266 323 F C 1.731 177.566 175.800 0.059 0.000 0.913 323 F CA -0.502 57.548 58.000 0.084 0.000 1.117 323 F CB -0.383 38.702 39.000 0.140 0.000 1.980 323 F HN -0.062 nan 8.300 nan 0.000 0.600 324 D N -0.836 119.723 120.400 0.265 0.000 2.290 324 D HA 0.090 4.730 4.640 -0.000 0.000 0.224 324 D C -0.176 176.189 176.300 0.108 0.000 0.967 324 D CA 1.099 55.164 54.000 0.109 0.000 0.893 324 D CB 0.553 41.355 40.800 0.002 0.000 1.037 324 D HN 0.021 nan 8.370 nan 0.000 0.477 325 V N 0.554 120.564 119.914 0.160 0.000 2.971 325 V HA 0.381 4.501 4.120 -0.000 0.000 0.309 325 V C -1.694 174.519 176.094 0.198 0.000 1.130 325 V CA -0.752 61.640 62.300 0.153 0.000 0.964 325 V CB 2.480 34.373 31.823 0.115 0.000 1.029 325 V HN 0.098 nan 8.190 nan 0.000 0.427 326 K N 5.187 125.669 120.400 0.137 0.000 2.375 326 K HA 0.845 5.165 4.320 -0.000 0.000 0.249 326 K C -1.643 174.972 176.600 0.025 0.000 0.942 326 K CA -0.692 55.564 56.287 -0.052 0.000 0.806 326 K CB 2.374 34.792 32.500 -0.138 0.000 1.227 326 K HN 0.785 nan 8.250 nan 0.000 0.430 327 Y N -2.756 117.418 120.300 -0.209 0.000 2.713 327 Y HA 0.456 5.006 4.550 -0.000 0.000 0.335 327 Y C -1.477 174.323 175.900 -0.167 0.000 1.222 327 Y CA -1.171 56.843 58.100 -0.144 0.000 1.061 327 Y CB 1.448 39.857 38.460 -0.085 0.000 1.314 327 Y HN 0.496 nan 8.280 nan 0.000 0.453 328 T N 2.016 116.611 114.554 0.068 0.000 2.779 328 T HA 0.807 5.157 4.350 -0.000 0.000 0.280 328 T C -0.591 174.184 174.700 0.125 0.000 0.987 328 T CA -0.292 61.809 62.100 0.002 0.000 0.966 328 T CB 1.035 69.897 68.868 -0.010 0.000 0.933 328 T HN 0.923 nan 8.240 nan 0.000 0.442 329 A N 3.162 126.034 122.820 0.087 0.000 2.350 329 A HA 0.860 5.180 4.320 -0.000 0.000 0.324 329 A C -1.097 176.529 177.584 0.070 0.000 1.118 329 A CA -0.711 51.399 52.037 0.122 0.000 0.783 329 A CB 1.000 20.104 19.000 0.173 0.000 1.236 329 A HN 0.719 nan 8.150 nan 0.000 0.457 330 L N 1.039 122.301 121.223 0.065 0.000 2.365 330 L HA 0.750 5.090 4.340 -0.000 0.000 0.273 330 L C -0.416 176.485 176.870 0.051 0.000 1.000 330 L CA -0.085 54.786 54.840 0.052 0.000 0.819 330 L CB 1.845 43.926 42.059 0.035 0.000 1.284 330 L HN 0.811 nan 8.230 nan 0.000 0.418 331 E N 2.521 122.748 120.200 0.045 0.000 2.272 331 E HA 0.214 4.564 4.350 -0.000 0.000 0.269 331 E C -1.451 175.144 176.600 -0.009 0.000 0.877 331 E CA -0.820 55.599 56.400 0.033 0.000 0.755 331 E CB 1.192 30.916 29.700 0.039 0.000 1.192 331 E HN 0.851 nan 8.360 nan 0.000 0.422 332 H N 4.506 123.533 119.070 -0.072 0.000 3.086 332 H HA 0.028 4.584 4.556 -0.000 0.000 0.265 332 H C 1.367 176.592 175.328 -0.171 0.000 1.092 332 H CA 0.197 56.179 56.048 -0.109 0.000 1.487 332 H CB 0.572 30.284 29.762 -0.083 0.000 1.514 332 H HN 0.481 nan 8.280 nan 0.000 0.497 333 N N 2.522 121.078 118.700 -0.239 0.000 2.381 333 N HA -0.160 4.580 4.740 -0.000 0.000 0.182 333 N C 1.304 176.740 175.510 -0.123 0.000 1.025 333 N CA 1.429 54.260 53.050 -0.366 0.000 0.888 333 N CB -0.117 37.732 38.487 -1.064 0.000 0.965 333 N HN 0.663 nan 8.380 nan 0.000 0.438 334 T N -2.741 111.857 114.554 0.073 0.000 3.015 334 T HA 0.321 4.671 4.350 -0.000 0.000 0.250 334 T C 1.881 176.533 174.700 -0.079 0.000 1.057 334 T CA -0.253 61.855 62.100 0.012 0.000 1.066 334 T CB 0.010 68.899 68.868 0.036 0.000 0.959 334 T HN 0.080 nan 8.240 nan 0.000 0.488 335 I N 0.674 121.208 120.570 -0.060 0.000 3.716 335 I HA 0.272 4.442 4.170 -0.000 0.000 0.229 335 I C 2.699 178.737 176.117 -0.131 0.000 1.022 335 I CA -0.032 61.133 61.300 -0.226 0.000 1.503 335 I CB -0.234 37.494 38.000 -0.454 0.000 1.378 335 I HN 0.050 nan 8.210 nan 0.000 0.449 336 R N 1.874 122.328 120.500 -0.078 0.000 2.117 336 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 336 R C 1.872 178.161 176.300 -0.019 0.000 1.143 336 R CA 1.937 58.017 56.100 -0.035 0.000 0.968 336 R CB -1.191 29.104 30.300 -0.008 0.000 0.863 336 R HN 0.506 nan 8.270 nan 0.000 0.444 337 G N -2.151 106.634 108.800 -0.024 0.000 2.650 337 G HA2 0.223 4.183 3.960 -0.000 0.000 0.214 337 G HA3 0.223 4.183 3.960 -0.000 0.000 0.214 337 G C 0.749 175.634 174.900 -0.027 0.000 1.136 337 G CA 0.629 45.716 45.100 -0.021 0.000 0.789 337 G HN 0.557 nan 8.290 nan 0.000 0.536 338 A N -0.422 122.355 122.820 -0.073 0.000 1.587 338 A HA 0.709 5.029 4.320 -0.000 0.000 0.144 338 A C 2.149 179.591 177.584 -0.235 0.000 1.543 338 A CA 1.196 53.167 52.037 -0.110 0.000 2.098 338 A CB -0.981 17.944 19.000 -0.125 0.000 2.085 338 A HN 0.653 nan 8.150 nan 0.000 1.270 339 A N -0.070 122.456 122.820 -0.490 0.000 1.877 339 A HA 0.205 4.524 4.320 -0.000 0.000 0.216 339 A C 2.272 179.589 177.584 -0.445 0.000 1.186 339 A CA 2.435 53.875 52.037 -0.995 0.000 0.620 339 A CB -1.432 16.871 19.000 -1.162 0.000 0.822 339 A HN 1.318 nan 8.150 nan 0.000 0.443 340 G N -0.645 108.001 108.800 -0.256 0.000 2.432 340 G HA2 0.037 3.997 3.960 -0.000 0.000 0.219 340 G HA3 0.037 3.997 3.960 -0.000 0.000 0.219 340 G C 1.700 176.589 174.900 -0.018 0.000 1.135 340 G CA 1.380 46.413 45.100 -0.110 0.000 0.767 340 G HN 0.786 nan 8.290 nan 0.000 0.550 341 A N 0.663 123.474 122.820 -0.014 0.000 1.908 341 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 341 A C 2.683 180.350 177.584 0.138 0.000 1.181 341 A CA 2.349 54.419 52.037 0.056 0.000 0.627 341 A CB -0.614 18.415 19.000 0.049 0.000 0.818 341 A HN 0.313 nan 8.150 nan 0.000 0.445 342 S N -0.936 114.883 115.700 0.198 0.000 2.395 342 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 342 S C 1.892 176.707 174.600 0.358 0.000 1.027 342 S CA 1.043 59.469 58.200 0.376 0.000 0.965 342 S CB -0.252 63.316 63.200 0.614 0.000 0.812 342 S HN 0.321 nan 8.310 nan 0.000 0.482 343 V N 2.213 122.255 119.914 0.213 0.000 2.343 343 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 343 V C 2.221 178.443 176.094 0.213 0.000 1.051 343 V CA 1.398 63.757 62.300 0.098 0.000 1.036 343 V CB -0.539 31.260 31.823 -0.039 0.000 0.654 343 V HN 0.446 nan 8.190 nan 0.000 0.451 344 L N -0.005 121.327 121.223 0.182 0.000 2.046 344 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 344 L C 2.339 179.353 176.870 0.240 0.000 1.077 344 L CA 2.089 57.051 54.840 0.204 0.000 0.747 344 L CB -0.704 41.443 42.059 0.147 0.000 0.896 344 L HN 0.518 nan 8.230 nan 0.000 0.432 345 N N -0.476 118.355 118.700 0.218 0.000 2.061 345 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 345 N C 1.792 177.442 175.510 0.233 0.000 1.030 345 N CA 1.307 54.522 53.050 0.275 0.000 0.856 345 N CB -0.091 38.620 38.487 0.372 0.000 1.023 345 N HN 0.385 nan 8.380 nan 0.000 0.424 346 A N 1.182 123.888 122.820 -0.189 0.000 1.930 346 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 346 A C 1.938 179.685 177.584 0.271 0.000 1.175 346 A CA 1.167 52.894 52.037 -0.516 0.000 0.627 346 A CB -0.295 18.095 19.000 -1.018 0.000 0.815 346 A HN 0.291 nan 8.150 nan 0.000 0.443 347 E N -1.575 118.855 120.200 0.384 0.000 2.047 347 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 347 E C 1.858 178.637 176.600 0.299 0.000 0.987 347 E CA 1.437 58.043 56.400 0.343 0.000 0.799 347 E CB -0.326 29.546 29.700 0.285 0.000 0.752 347 E HN 0.776 nan 8.360 nan 0.000 0.449 348 Y N 0.294 120.727 120.300 0.223 0.000 2.165 348 Y HA -0.287 4.263 4.550 -0.000 0.000 0.286 348 Y C 2.040 178.098 175.900 0.262 0.000 1.155 348 Y CA 1.510 59.736 58.100 0.210 0.000 1.164 348 Y CB -0.203 38.381 38.460 0.206 0.000 0.978 348 Y HN 0.030 nan 8.280 nan 0.000 0.513 349 F N -0.099 120.077 119.950 0.378 0.000 2.095 349 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 349 F C 2.533 178.488 175.800 0.257 0.000 1.104 349 F CA 2.177 60.392 58.000 0.359 0.000 1.232 349 F CB -0.755 38.490 39.000 0.409 0.000 0.987 349 F HN 0.021 nan 8.300 nan 0.000 0.475 350 V N -1.008 119.118 119.914 0.353 0.000 2.591 350 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 350 V C 1.997 178.112 176.094 0.034 0.000 1.053 350 V CA 1.829 64.249 62.300 0.202 0.000 1.068 350 V CB -0.594 31.384 31.823 0.259 0.000 0.689 350 V HN 0.335 nan 8.190 nan 0.000 0.462 351 K N -0.528 119.866 120.400 -0.010 0.000 2.365 351 K HA 0.109 4.429 4.320 -0.000 0.000 0.197 351 K C 1.841 178.319 176.600 -0.203 0.000 1.042 351 K CA 0.667 56.894 56.287 -0.099 0.000 0.987 351 K CB 0.089 32.531 32.500 -0.097 0.000 0.779 351 K HN 0.381 nan 8.250 nan 0.000 0.484 352 K N -1.533 118.693 120.400 -0.290 0.000 2.556 352 K HA 0.061 4.380 4.320 -0.000 0.000 0.201 352 K C 1.352 177.830 176.600 -0.203 0.000 1.423 352 K CA 0.201 56.269 56.287 -0.364 0.000 1.010 352 K CB 0.196 32.161 32.500 -0.891 0.000 1.409 352 K HN -0.003 nan 8.250 nan 0.000 0.538 353 Y N 2.698 122.808 120.300 -0.316 0.000 2.262 353 Y HA 0.109 4.659 4.550 -0.000 0.000 0.295 353 Y C 1.325 177.007 175.900 -0.363 0.000 1.121 353 Y CA 0.329 58.218 58.100 -0.352 0.000 1.144 353 Y CB 0.203 38.300 38.460 -0.605 0.000 1.043 353 Y HN -0.050 nan 8.280 nan 0.000 0.528 354 I N 0.000 120.394 120.570 -0.294 0.000 2.984 354 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 354 I CA 0.000 61.188 61.300 -0.186 0.000 1.566 354 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 354 I HN 0.000 nan 8.210 nan 0.000 0.494