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 3h7a_1_C DATA FIRST_RESID 3 DATA SEQUENCE PRNATVAVIG AGDYIGAEIA KKFAAEGFTV FAGRRNGEKL APLVAEIEAA DATA SEQUENCE GGRIVARSLD ARNEDEVTAF LNAADAHAPL EVTIFNVGAN VNFPILETTD DATA SEQUENCE RVFRKVWEMA CWAGFVSGRE SARLMLAHGQ GKIFFTGATA SLRGGSGFAA DATA SEQUENCE FASAKFGLRA VAQSMARELM PKNIHVAHLI IDXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXM PPAAVAGAYW QLYQQPKSAW TFEMEIRPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.263 177.300 -0.061 0.000 1.155 3 P CA 0.000 63.068 63.100 -0.054 0.000 0.800 3 P CB 0.000 31.657 31.700 -0.071 0.000 0.726 4 R N 0.897 121.329 120.500 -0.114 0.000 2.560 4 R HA 0.465 4.805 4.340 -0.000 0.000 0.270 4 R C -0.013 176.238 176.300 -0.082 0.000 1.074 4 R CA -0.191 55.813 56.100 -0.160 0.000 1.140 4 R CB 0.325 30.382 30.300 -0.404 0.000 1.073 4 R HN 0.124 nan 8.270 nan 0.000 0.527 5 N N 0.784 119.449 118.700 -0.058 0.000 3.234 5 N HA 0.326 5.066 4.740 -0.000 0.000 0.272 5 N C -1.957 173.564 175.510 0.019 0.000 1.254 5 N CA -0.036 53.011 53.050 -0.005 0.000 1.087 5 N CB 0.820 39.298 38.487 -0.016 0.000 1.356 5 N HN 0.626 nan 8.380 nan 0.000 0.511 6 A N 0.255 123.125 122.820 0.084 0.000 2.567 6 A HA 0.613 4.933 4.320 -0.000 0.000 0.291 6 A C -0.813 176.937 177.584 0.276 0.000 1.048 6 A CA -0.799 51.328 52.037 0.150 0.000 0.661 6 A CB 0.374 19.496 19.000 0.204 0.000 1.288 6 A HN 0.327 nan 8.150 nan 0.000 0.424 7 T N -1.307 113.361 114.554 0.190 0.000 2.912 7 T HA 0.730 5.080 4.350 -0.000 0.000 0.288 7 T C -0.756 173.927 174.700 -0.030 0.000 1.030 7 T CA -0.763 61.407 62.100 0.116 0.000 1.020 7 T CB 1.604 70.438 68.868 -0.056 0.000 1.056 7 T HN 1.119 nan 8.240 nan 0.000 0.480 8 V N 1.548 121.400 119.914 -0.102 0.000 2.444 8 V HA 0.679 4.799 4.120 -0.000 0.000 0.294 8 V C 0.230 176.204 176.094 -0.201 0.000 1.022 8 V CA -1.021 61.080 62.300 -0.331 0.000 0.850 8 V CB 1.182 32.674 31.823 -0.551 0.000 0.992 8 V HN 1.259 nan 8.190 nan 0.000 0.426 9 A N 5.139 127.827 122.820 -0.220 0.000 2.269 9 A HA 0.661 4.981 4.320 -0.000 0.000 0.302 9 A C -0.318 177.226 177.584 -0.067 0.000 1.266 9 A CA -0.309 51.706 52.037 -0.037 0.000 0.894 9 A CB 0.587 19.591 19.000 0.005 0.000 1.147 9 A HN 0.708 nan 8.150 nan 0.000 0.537 10 V N 5.556 125.481 119.914 0.019 0.000 2.259 10 V HA 0.170 4.290 4.120 -0.000 0.000 0.267 10 V C -0.042 176.001 176.094 -0.085 0.000 1.051 10 V CA 0.013 62.253 62.300 -0.100 0.000 0.830 10 V CB 0.108 31.860 31.823 -0.117 0.000 1.080 10 V HN 0.743 nan 8.190 nan 0.000 0.467 11 I N 4.523 125.006 120.570 -0.145 0.000 2.293 11 I HA 0.509 4.679 4.170 -0.000 0.000 0.299 11 I C 1.127 177.044 176.117 -0.333 0.000 1.153 11 I CA 0.400 61.547 61.300 -0.257 0.000 1.302 11 I CB 0.324 38.235 38.000 -0.148 0.000 1.460 11 I HN 0.787 nan 8.210 nan 0.000 0.552 12 G N 4.388 113.018 108.800 -0.282 0.000 2.565 12 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.156 12 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.156 12 G C 0.307 175.106 174.900 -0.168 0.000 1.074 12 G CA -0.219 44.730 45.100 -0.252 0.000 0.804 12 G HN 0.731 nan 8.290 nan 0.000 0.496 13 A N -0.262 122.474 122.820 -0.140 0.000 2.337 13 A HA 0.625 4.945 4.320 -0.000 0.000 0.227 13 A C 2.189 179.712 177.584 -0.101 0.000 1.259 13 A CA 1.656 53.634 52.037 -0.098 0.000 0.870 13 A CB -0.083 18.875 19.000 -0.071 0.000 0.927 13 A HN 1.481 nan 8.150 nan 0.000 0.497 14 G N 0.605 109.337 108.800 -0.113 0.000 2.403 14 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.216 14 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.216 14 G C 0.720 175.529 174.900 -0.152 0.000 1.154 14 G CA 0.821 45.849 45.100 -0.120 0.000 0.784 14 G HN 0.666 nan 8.290 nan 0.000 0.538 15 D N -1.050 119.276 120.400 -0.123 0.000 2.478 15 D HA 0.116 4.755 4.640 -0.000 0.000 0.274 15 D C 1.088 177.301 176.300 -0.145 0.000 1.234 15 D CA -0.739 53.179 54.000 -0.136 0.000 1.069 15 D CB 0.127 40.930 40.800 0.005 0.000 1.113 15 D HN 0.203 nan 8.370 nan 0.000 0.571 16 Y N -0.692 119.601 120.300 -0.013 0.000 2.200 16 Y HA -0.013 4.537 4.550 -0.000 0.000 0.290 16 Y C 2.524 178.427 175.900 0.005 0.000 1.137 16 Y CA 0.640 58.737 58.100 -0.005 0.000 1.163 16 Y CB -0.431 38.025 38.460 -0.006 0.000 0.988 16 Y HN 0.201 nan 8.280 nan 0.000 0.518 17 I N -0.251 120.424 120.570 0.175 0.000 2.163 17 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 17 I C 2.655 178.826 176.117 0.091 0.000 1.085 17 I CA 1.684 63.055 61.300 0.119 0.000 1.347 17 I CB -0.832 37.230 38.000 0.102 0.000 1.044 17 I HN 0.322 nan 8.210 nan 0.000 0.408 18 G N 0.099 108.924 108.800 0.041 0.000 2.408 18 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 18 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 18 G C 1.837 176.737 174.900 -0.000 0.000 1.150 18 G CA 0.774 45.872 45.100 -0.002 0.000 0.776 18 G HN 0.497 nan 8.290 nan 0.000 0.542 19 A N 0.800 123.617 122.820 -0.004 0.000 1.877 19 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 19 A C 2.241 179.844 177.584 0.033 0.000 1.186 19 A CA 1.897 53.930 52.037 -0.005 0.000 0.620 19 A CB -0.353 18.629 19.000 -0.031 0.000 0.822 19 A HN 0.255 nan 8.150 nan 0.000 0.443 20 E N -0.032 120.207 120.200 0.064 0.000 2.110 20 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 20 E C 1.953 178.618 176.600 0.110 0.000 0.988 20 E CA 1.082 57.529 56.400 0.079 0.000 0.804 20 E CB -0.415 29.339 29.700 0.091 0.000 0.745 20 E HN 0.741 nan 8.360 nan 0.000 0.458 21 I N 0.899 121.556 120.570 0.145 0.000 2.226 21 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 21 I C 2.474 178.724 176.117 0.223 0.000 1.100 21 I CA 1.088 62.528 61.300 0.234 0.000 1.374 21 I CB -0.323 37.778 38.000 0.168 0.000 1.057 21 I HN -0.002 nan 8.210 nan 0.000 0.413 22 A N 0.816 123.694 122.820 0.096 0.000 1.877 22 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 22 A C 2.322 179.953 177.584 0.078 0.000 1.186 22 A CA 1.679 53.756 52.037 0.066 0.000 0.620 22 A CB -0.490 18.518 19.000 0.014 0.000 0.822 22 A HN 0.287 nan 8.150 nan 0.000 0.443 23 K N -0.494 119.936 120.400 0.051 0.000 2.044 23 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 23 K C 2.240 178.839 176.600 -0.001 0.000 1.049 23 K CA 1.911 58.210 56.287 0.020 0.000 0.927 23 K CB -0.145 32.362 32.500 0.011 0.000 0.713 23 K HN 0.353 nan 8.250 nan 0.000 0.443 24 K N 0.671 121.078 120.400 0.011 0.000 2.002 24 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 24 K C 1.708 178.171 176.600 -0.227 0.000 1.048 24 K CA 1.577 57.786 56.287 -0.131 0.000 0.930 24 K CB -0.353 32.081 32.500 -0.109 0.000 0.714 24 K HN 0.036 nan 8.250 nan 0.000 0.438 25 F N 0.091 119.989 119.950 -0.087 0.000 2.407 25 F HA 0.070 4.596 4.527 -0.000 0.000 0.299 25 F C 2.107 177.946 175.800 0.065 0.000 1.097 25 F CA 0.783 58.761 58.000 -0.037 0.000 1.422 25 F CB -0.185 38.748 39.000 -0.112 0.000 1.067 25 F HN 0.142 nan 8.300 nan 0.000 0.539 26 A N -0.036 122.875 122.820 0.153 0.000 1.898 26 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 26 A C 2.378 179.968 177.584 0.009 0.000 1.183 26 A CA 1.226 53.318 52.037 0.092 0.000 0.622 26 A CB -1.181 17.846 19.000 0.045 0.000 0.824 26 A HN 0.245 nan 8.150 nan 0.000 0.444 27 A N -0.313 122.472 122.820 -0.059 0.000 2.032 27 A HA -0.138 4.182 4.320 -0.000 0.000 0.221 27 A C 1.549 179.035 177.584 -0.163 0.000 1.165 27 A CA 1.604 53.571 52.037 -0.117 0.000 0.645 27 A CB -0.285 18.621 19.000 -0.157 0.000 0.807 27 A HN 0.440 nan 8.150 nan 0.000 0.453 28 E N -1.391 118.685 120.200 -0.207 0.000 2.419 28 E HA 0.273 4.623 4.350 -0.000 0.000 0.190 28 E C 1.130 177.670 176.600 -0.099 0.000 1.040 28 E CA 0.552 56.817 56.400 -0.226 0.000 0.900 28 E CB -0.094 29.253 29.700 -0.588 0.000 1.054 28 E HN 0.758 nan 8.360 nan 0.000 0.462 29 G N 0.971 109.733 108.800 -0.064 0.000 2.195 29 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.246 29 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.246 29 G C 0.137 174.975 174.900 -0.104 0.000 0.984 29 G CA -0.283 44.755 45.100 -0.104 0.000 0.633 29 G HN 0.225 nan 8.290 nan 0.000 0.525 30 F N 2.043 122.019 119.950 0.043 0.000 2.459 30 F HA 0.482 5.008 4.527 -0.000 0.000 0.346 30 F C 1.331 177.156 175.800 0.040 0.000 1.128 30 F CA 0.537 58.574 58.000 0.062 0.000 1.268 30 F CB 0.941 40.002 39.000 0.102 0.000 1.161 30 F HN -0.081 nan 8.300 nan 0.000 0.583 31 T N 3.167 117.870 114.554 0.249 0.000 2.739 31 T HA 0.284 4.634 4.350 -0.000 0.000 0.298 31 T C -0.139 174.646 174.700 0.141 0.000 0.929 31 T CA -0.492 61.684 62.100 0.128 0.000 1.014 31 T CB 0.158 69.072 68.868 0.076 0.000 0.914 31 T HN 0.224 nan 8.240 nan 0.000 0.509 32 V N 5.135 125.091 119.914 0.071 0.000 2.408 32 V HA 0.240 4.360 4.120 -0.000 0.000 0.267 32 V C -0.081 176.021 176.094 0.012 0.000 1.047 32 V CA -0.525 61.806 62.300 0.053 0.000 0.937 32 V CB -0.234 31.607 31.823 0.031 0.000 0.999 32 V HN 0.710 nan 8.190 nan 0.000 0.472 33 F N 4.309 124.173 119.950 -0.144 0.000 2.405 33 F HA 0.561 5.088 4.527 -0.000 0.000 0.358 33 F C 0.814 176.673 175.800 0.100 0.000 1.151 33 F CA -0.361 57.551 58.000 -0.147 0.000 1.161 33 F CB 0.719 39.449 39.000 -0.450 0.000 1.245 33 F HN 0.547 nan 8.300 nan 0.000 0.545 34 A N 2.760 125.685 122.820 0.176 0.000 2.327 34 A HA 0.761 5.081 4.320 -0.000 0.000 0.283 34 A C 0.315 178.038 177.584 0.233 0.000 1.127 34 A CA -0.129 52.005 52.037 0.161 0.000 0.810 34 A CB 0.439 19.453 19.000 0.023 0.000 1.066 34 A HN 0.818 nan 8.150 nan 0.000 0.492 35 G N 1.186 109.996 108.800 0.016 0.000 2.666 35 G HA2 0.617 4.577 3.960 -0.000 0.000 0.303 35 G HA3 0.617 4.577 3.960 -0.000 0.000 0.303 35 G C -0.524 174.248 174.900 -0.213 0.000 1.412 35 G CA -0.715 44.238 45.100 -0.244 0.000 0.979 35 G HN 1.123 nan 8.290 nan 0.000 0.507 36 R N 0.685 121.092 120.500 -0.155 0.000 2.846 36 R HA 0.560 4.900 4.340 -0.000 0.000 0.263 36 R C 0.415 176.654 176.300 -0.102 0.000 1.080 36 R CA -1.054 54.968 56.100 -0.131 0.000 0.961 36 R CB 1.395 31.634 30.300 -0.102 0.000 1.231 36 R HN 0.316 nan 8.270 nan 0.000 0.465 37 R N 0.089 120.541 120.500 -0.080 0.000 2.075 37 R HA -0.017 4.323 4.340 -0.000 0.000 0.230 37 R C 0.392 176.669 176.300 -0.039 0.000 1.140 37 R CA 1.351 57.420 56.100 -0.052 0.000 0.928 37 R CB -0.484 29.794 30.300 -0.037 0.000 0.834 37 R HN 0.492 nan 8.270 nan 0.000 0.429 38 N N 0.950 119.627 118.700 -0.038 0.000 2.663 38 N HA 0.009 4.749 4.740 -0.000 0.000 0.250 38 N C 0.490 175.979 175.510 -0.035 0.000 1.129 38 N CA 0.007 53.039 53.050 -0.030 0.000 0.995 38 N CB 1.113 39.583 38.487 -0.029 0.000 1.324 38 N HN 0.293 nan 8.380 nan 0.000 0.512 39 G N 1.843 110.626 108.800 -0.027 0.000 2.498 39 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 39 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 39 G C 1.063 175.947 174.900 -0.026 0.000 1.119 39 G CA 0.439 45.524 45.100 -0.024 0.000 0.766 39 G HN 0.563 nan 8.290 nan 0.000 0.552 40 E N -0.355 119.830 120.200 -0.024 0.000 2.478 40 E HA 0.096 4.446 4.350 -0.000 0.000 0.194 40 E C 2.023 178.604 176.600 -0.032 0.000 1.045 40 E CA 0.071 56.456 56.400 -0.025 0.000 0.868 40 E CB 0.190 29.879 29.700 -0.019 0.000 0.885 40 E HN 0.308 nan 8.360 nan 0.000 0.505 41 K N 0.255 120.632 120.400 -0.038 0.000 2.459 41 K HA 0.072 4.392 4.320 -0.000 0.000 0.193 41 K C 1.366 177.932 176.600 -0.057 0.000 1.030 41 K CA 0.206 56.465 56.287 -0.048 0.000 1.026 41 K CB 0.264 32.732 32.500 -0.054 0.000 0.809 41 K HN 0.135 nan 8.250 nan 0.000 0.504 42 L N 0.142 121.334 121.223 -0.052 0.000 2.552 42 L HA -0.025 4.315 4.340 -0.000 0.000 0.227 42 L C 2.217 179.057 176.870 -0.050 0.000 1.146 42 L CA 0.065 54.872 54.840 -0.055 0.000 0.858 42 L CB -0.318 41.711 42.059 -0.049 0.000 0.969 42 L HN 0.176 nan 8.230 nan 0.000 0.451 43 A N 1.244 124.038 122.820 -0.044 0.000 1.908 43 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 43 A C -0.080 177.482 177.584 -0.037 0.000 1.181 43 A CA 1.624 53.638 52.037 -0.038 0.000 0.627 43 A CB -1.638 17.342 19.000 -0.032 0.000 0.818 43 A HN 0.293 nan 8.150 nan 0.000 0.445 44 P HA -0.093 nan 4.420 nan 0.000 0.218 44 P C 1.565 178.844 177.300 -0.034 0.000 1.149 44 P CA 0.650 63.730 63.100 -0.033 0.000 0.817 44 P CB -0.053 31.626 31.700 -0.035 0.000 0.785 45 L N -0.521 120.676 121.223 -0.042 0.000 2.056 45 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 45 L C 2.128 178.976 176.870 -0.037 0.000 1.078 45 L CA 1.743 56.559 54.840 -0.039 0.000 0.749 45 L CB -1.083 40.948 42.059 -0.047 0.000 0.901 45 L HN -0.216 nan 8.230 nan 0.000 0.433 46 V N 0.066 119.954 119.914 -0.043 0.000 2.490 46 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 46 V C 2.744 178.815 176.094 -0.039 0.000 1.061 46 V CA 1.414 63.686 62.300 -0.047 0.000 1.064 46 V CB -1.332 30.458 31.823 -0.056 0.000 0.670 46 V HN 0.601 nan 8.190 nan 0.000 0.461 47 A N -0.075 122.725 122.820 -0.033 0.000 1.845 47 A HA -0.290 4.030 4.320 -0.000 0.000 0.215 47 A C 2.283 179.853 177.584 -0.024 0.000 1.195 47 A CA 2.060 54.081 52.037 -0.027 0.000 0.616 47 A CB -0.643 18.343 19.000 -0.023 0.000 0.832 47 A HN 0.571 nan 8.150 nan 0.000 0.443 48 E N -0.447 119.740 120.200 -0.022 0.000 2.118 48 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 48 E C 1.874 178.462 176.600 -0.020 0.000 0.992 48 E CA 1.394 57.783 56.400 -0.019 0.000 0.804 48 E CB -0.214 29.477 29.700 -0.016 0.000 0.741 48 E HN 0.676 nan 8.360 nan 0.000 0.458 49 I N 0.596 121.153 120.570 -0.023 0.000 2.233 49 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 49 I C 2.184 178.286 176.117 -0.024 0.000 1.093 49 I CA 1.145 62.431 61.300 -0.023 0.000 1.380 49 I CB -0.170 37.815 38.000 -0.024 0.000 1.067 49 I HN 0.134 nan 8.210 nan 0.000 0.413 50 E N 0.856 121.040 120.200 -0.027 0.000 2.208 50 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 50 E C 2.304 178.892 176.600 -0.021 0.000 0.988 50 E CA 0.927 57.312 56.400 -0.026 0.000 0.828 50 E CB -0.074 29.608 29.700 -0.030 0.000 0.763 50 E HN 0.467 nan 8.360 nan 0.000 0.478 51 A N 1.631 124.439 122.820 -0.020 0.000 1.908 51 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 51 A C 2.288 179.862 177.584 -0.017 0.000 1.181 51 A CA 1.703 53.729 52.037 -0.017 0.000 0.627 51 A CB -0.436 18.555 19.000 -0.016 0.000 0.818 51 A HN 0.263 nan 8.150 nan 0.000 0.445 52 A N -2.029 120.779 122.820 -0.019 0.000 2.259 52 A HA 0.427 4.747 4.320 -0.000 0.000 0.208 52 A C 1.706 179.277 177.584 -0.021 0.000 1.201 52 A CA 1.130 53.155 52.037 -0.020 0.000 0.824 52 A CB -0.984 18.002 19.000 -0.023 0.000 0.838 52 A HN 1.927 nan 8.150 nan 0.000 0.485 53 G N -1.925 106.864 108.800 -0.019 0.000 2.175 53 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.244 53 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.244 53 G C 0.703 175.593 174.900 -0.016 0.000 0.982 53 G CA 0.195 45.285 45.100 -0.017 0.000 0.641 53 G HN 1.396 nan 8.290 nan 0.000 0.527 54 G N -0.198 108.592 108.800 -0.018 0.000 2.507 54 G HA2 0.566 4.526 3.960 -0.000 0.000 0.271 54 G HA3 0.566 4.526 3.960 -0.000 0.000 0.271 54 G C 0.126 175.017 174.900 -0.015 0.000 1.189 54 G CA -0.645 44.447 45.100 -0.013 0.000 0.859 54 G HN 0.486 nan 8.290 nan 0.000 0.542 55 R N 0.638 121.134 120.500 -0.008 0.000 2.294 55 R HA 0.529 4.869 4.340 -0.000 0.000 0.319 55 R C -0.982 175.281 176.300 -0.062 0.000 0.984 55 R CA -0.607 55.477 56.100 -0.027 0.000 0.861 55 R CB 1.924 32.224 30.300 -0.000 0.000 1.104 55 R HN 0.472 nan 8.270 nan 0.000 0.451 56 I N 1.749 122.249 120.570 -0.117 0.000 2.607 56 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 56 I C -1.319 174.618 176.117 -0.299 0.000 1.129 56 I CA -1.033 60.162 61.300 -0.176 0.000 1.042 56 I CB 2.324 40.260 38.000 -0.106 0.000 1.242 56 I HN 0.286 nan 8.210 nan 0.000 0.421 57 V N 7.593 127.189 119.914 -0.529 0.000 2.311 57 V HA 0.571 4.691 4.120 -0.000 0.000 0.275 57 V C 0.555 176.401 176.094 -0.413 0.000 1.022 57 V CA -0.479 61.422 62.300 -0.666 0.000 0.830 57 V CB 1.047 31.980 31.823 -1.482 0.000 1.012 57 V HN 0.789 nan 8.190 nan 0.000 0.452 58 A N 6.314 129.008 122.820 -0.210 0.000 2.363 58 A HA 0.810 5.130 4.320 -0.000 0.000 0.270 58 A C 0.171 177.743 177.584 -0.020 0.000 1.121 58 A CA -0.301 51.687 52.037 -0.082 0.000 0.800 58 A CB 0.450 19.410 19.000 -0.066 0.000 1.052 58 A HN 0.836 nan 8.150 nan 0.000 0.493 59 R N 1.103 121.650 120.500 0.078 0.000 2.698 59 R HA 0.449 4.789 4.340 -0.000 0.000 0.275 59 R C -0.852 175.488 176.300 0.066 0.000 1.001 59 R CA -0.535 55.641 56.100 0.126 0.000 0.896 59 R CB 2.348 32.839 30.300 0.318 0.000 1.218 59 R HN 0.737 nan 8.270 nan 0.000 0.462 60 S N 1.939 117.665 115.700 0.043 0.000 2.548 60 S HA 0.390 4.859 4.470 -0.000 0.000 0.277 60 S C -0.853 173.739 174.600 -0.014 0.000 1.315 60 S CA -0.260 57.941 58.200 0.002 0.000 1.050 60 S CB 0.678 63.883 63.200 0.008 0.000 0.918 60 S HN 0.332 nan 8.310 nan 0.000 0.497 61 L N 3.209 124.386 121.223 -0.077 0.000 2.543 61 L HA 0.476 4.816 4.340 -0.000 0.000 0.265 61 L C -1.724 175.087 176.870 -0.099 0.000 0.945 61 L CA -0.394 54.369 54.840 -0.128 0.000 0.869 61 L CB 2.168 44.019 42.059 -0.346 0.000 1.294 61 L HN 0.556 nan 8.230 nan 0.000 0.405 62 D N 3.507 123.878 120.400 -0.049 0.000 2.373 62 D HA 0.585 5.225 4.640 -0.000 0.000 0.227 62 D C 0.782 177.079 176.300 -0.004 0.000 1.091 62 D CA 0.342 54.332 54.000 -0.017 0.000 0.840 62 D CB 2.101 42.912 40.800 0.018 0.000 1.060 62 D HN 0.678 nan 8.370 nan 0.000 0.502 63 A N 4.580 127.396 122.820 -0.007 0.000 2.014 63 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 63 A C 1.999 179.638 177.584 0.091 0.000 1.163 63 A CA 0.823 52.874 52.037 0.023 0.000 0.652 63 A CB -0.204 18.829 19.000 0.055 0.000 0.808 63 A HN 0.661 nan 8.150 nan 0.000 0.449 64 R N 0.130 120.715 120.500 0.141 0.000 2.127 64 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 64 R C 0.576 177.067 176.300 0.318 0.000 1.134 64 R CA 0.937 57.192 56.100 0.259 0.000 0.975 64 R CB -0.412 30.001 30.300 0.189 0.000 0.865 64 R HN 0.432 nan 8.270 nan 0.000 0.447 65 N N 2.092 120.903 118.700 0.186 0.000 2.399 65 N HA -0.069 4.670 4.740 -0.000 0.000 0.259 65 N C 0.887 176.490 175.510 0.155 0.000 1.160 65 N CA 0.103 53.259 53.050 0.176 0.000 0.946 65 N CB 0.876 39.426 38.487 0.105 0.000 1.156 65 N HN 0.255 nan 8.380 nan 0.000 0.489 66 E N 3.237 123.576 120.200 0.232 0.000 2.204 66 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 66 E C -0.030 176.608 176.600 0.063 0.000 0.990 66 E CA 1.255 57.727 56.400 0.119 0.000 0.821 66 E CB 0.039 29.885 29.700 0.244 0.000 0.750 66 E HN 0.605 nan 8.360 nan 0.000 0.477 67 D N 1.331 121.785 120.400 0.089 0.000 2.162 67 D HA -0.070 4.570 4.640 -0.000 0.000 0.203 67 D C 1.816 178.151 176.300 0.059 0.000 0.967 67 D CA 0.616 54.655 54.000 0.065 0.000 0.840 67 D CB -0.043 40.799 40.800 0.070 0.000 0.972 67 D HN 0.370 nan 8.370 nan 0.000 0.482 68 E N 0.871 121.109 120.200 0.065 0.000 2.051 68 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 68 E C 2.418 179.067 176.600 0.081 0.000 0.991 68 E CA 0.653 57.094 56.400 0.068 0.000 0.799 68 E CB 0.093 29.822 29.700 0.049 0.000 0.748 68 E HN 0.045 nan 8.360 nan 0.000 0.449 69 V N 1.284 121.222 119.914 0.040 0.000 2.295 69 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 69 V C 2.368 178.502 176.094 0.066 0.000 1.049 69 V CA 2.244 64.564 62.300 0.033 0.000 1.024 69 V CB -0.791 31.002 31.823 -0.050 0.000 0.648 69 V HN 0.351 nan 8.190 nan 0.000 0.447 70 T N 0.455 115.017 114.554 0.014 0.000 2.720 70 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 70 T C 2.039 176.750 174.700 0.018 0.000 1.037 70 T CA 1.676 63.772 62.100 -0.007 0.000 1.144 70 T CB -0.478 68.377 68.868 -0.021 0.000 0.864 70 T HN 0.575 nan 8.240 nan 0.000 0.444 71 A N 1.001 123.852 122.820 0.052 0.000 1.898 71 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 71 A C 2.022 179.650 177.584 0.074 0.000 1.181 71 A CA 1.260 53.330 52.037 0.055 0.000 0.620 71 A CB -0.995 18.048 19.000 0.072 0.000 0.819 71 A HN 0.465 nan 8.150 nan 0.000 0.442 72 F N 0.657 120.595 119.950 -0.020 0.000 2.095 72 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 72 F C 1.907 177.651 175.800 -0.093 0.000 1.104 72 F CA 1.943 59.935 58.000 -0.013 0.000 1.232 72 F CB -0.232 38.767 39.000 -0.002 0.000 0.987 72 F HN 0.143 nan 8.300 nan 0.000 0.475 73 L N -0.055 121.162 121.223 -0.010 0.000 2.109 73 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 73 L C 2.234 178.956 176.870 -0.246 0.000 1.086 73 L CA 0.963 55.703 54.840 -0.167 0.000 0.760 73 L CB -0.835 41.190 42.059 -0.056 0.000 0.910 73 L HN 0.160 nan 8.230 nan 0.000 0.437 74 N N 0.485 119.090 118.700 -0.158 0.000 2.166 74 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 74 N C 1.898 177.292 175.510 -0.193 0.000 1.019 74 N CA 1.512 54.475 53.050 -0.144 0.000 0.856 74 N CB -0.200 38.241 38.487 -0.077 0.000 0.993 74 N HN 0.303 nan 8.380 nan 0.000 0.426 75 A N 1.048 123.732 122.820 -0.227 0.000 1.902 75 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 75 A C 2.389 179.605 177.584 -0.613 0.000 1.181 75 A CA 1.927 53.823 52.037 -0.235 0.000 0.623 75 A CB -0.769 18.183 19.000 -0.080 0.000 0.818 75 A HN 0.321 nan 8.150 nan 0.000 0.443 76 A N -0.144 121.988 122.820 -1.147 0.000 1.858 76 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 76 A C 1.890 179.034 177.584 -0.734 0.000 1.190 76 A CA 2.159 53.147 52.037 -1.748 0.000 0.617 76 A CB -0.745 17.413 19.000 -1.403 0.000 0.827 76 A HN 0.501 nan 8.150 nan 0.000 0.443 77 D N -0.382 119.770 120.400 -0.413 0.000 2.144 77 D HA -0.007 4.633 4.640 -0.000 0.000 0.199 77 D C 1.987 178.240 176.300 -0.078 0.000 0.984 77 D CA 1.438 55.342 54.000 -0.160 0.000 0.834 77 D CB -0.180 40.570 40.800 -0.083 0.000 0.955 77 D HN 0.337 nan 8.370 nan 0.000 0.465 78 A N -0.965 121.794 122.820 -0.102 0.000 1.969 78 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 78 A C 2.066 179.655 177.584 0.009 0.000 1.169 78 A CA 1.864 53.881 52.037 -0.034 0.000 0.635 78 A CB -0.919 18.062 19.000 -0.031 0.000 0.810 78 A HN 0.508 nan 8.150 nan 0.000 0.445 79 H N -0.873 118.149 119.070 -0.078 0.000 2.333 79 H HA 0.374 4.930 4.556 -0.000 0.000 0.302 79 H C 0.595 175.928 175.328 0.009 0.000 1.075 79 H CA 1.280 57.340 56.048 0.019 0.000 1.348 79 H CB -0.032 29.832 29.762 0.169 0.000 1.393 79 H HN 0.557 nan 8.280 nan 0.000 0.509 80 A N -0.533 122.383 122.820 0.159 0.000 2.594 80 A HA 0.403 4.723 4.320 -0.000 0.000 0.296 80 A C -2.790 174.793 177.584 -0.002 0.000 1.061 80 A CA -1.510 50.579 52.037 0.086 0.000 0.689 80 A CB 0.904 20.021 19.000 0.195 0.000 1.280 80 A HN 0.049 nan 8.150 nan 0.000 0.406 81 P HA 0.130 nan 4.420 nan 0.000 0.258 81 P C -0.312 176.932 177.300 -0.093 0.000 1.172 81 P CA 0.216 63.161 63.100 -0.258 0.000 0.762 81 P CB 0.180 31.476 31.700 -0.673 0.000 0.764 82 L N 4.348 125.578 121.223 0.011 0.000 2.433 82 L HA 0.040 4.380 4.340 -0.000 0.000 0.275 82 L C 1.062 177.934 176.870 0.004 0.000 1.128 82 L CA 0.990 55.810 54.840 -0.033 0.000 0.875 82 L CB -0.259 41.750 42.059 -0.084 0.000 1.171 82 L HN 0.400 nan 8.230 nan 0.000 0.463 83 E N 2.801 122.982 120.200 -0.032 0.000 2.372 83 E HA 0.213 4.562 4.350 -0.000 0.000 0.201 83 E C -0.749 175.760 176.600 -0.152 0.000 0.938 83 E CA 0.166 56.567 56.400 0.002 0.000 0.944 83 E CB 0.847 30.658 29.700 0.185 0.000 0.937 83 E HN 0.460 nan 8.360 nan 0.000 0.495 84 V N 1.091 120.801 119.914 -0.340 0.000 2.623 84 V HA 0.294 4.414 4.120 -0.000 0.000 0.304 84 V C -0.552 175.214 176.094 -0.547 0.000 1.054 84 V CA -0.849 61.116 62.300 -0.559 0.000 0.882 84 V CB 1.951 33.282 31.823 -0.820 0.000 1.002 84 V HN -0.058 nan 8.190 nan 0.000 0.424 85 T N 5.915 120.143 114.554 -0.543 0.000 2.779 85 T HA 0.705 5.055 4.350 -0.000 0.000 0.280 85 T C -0.375 173.993 174.700 -0.554 0.000 0.987 85 T CA -0.131 61.696 62.100 -0.455 0.000 0.966 85 T CB 1.133 69.797 68.868 -0.340 0.000 0.933 85 T HN 0.429 nan 8.240 nan 0.000 0.442 86 I N 3.526 123.803 120.570 -0.487 0.000 2.382 86 I HA 0.348 4.518 4.170 -0.000 0.000 0.285 86 I C -0.649 175.303 176.117 -0.275 0.000 1.007 86 I CA -0.752 60.265 61.300 -0.472 0.000 1.142 86 I CB 0.929 38.542 38.000 -0.645 0.000 1.289 86 I HN 0.544 nan 8.210 nan 0.000 0.453 87 F N 6.964 126.697 119.950 -0.360 0.000 2.421 87 F HA 0.343 4.870 4.527 -0.000 0.000 0.358 87 F C 0.339 176.110 175.800 -0.049 0.000 1.115 87 F CA -0.199 57.692 58.000 -0.181 0.000 1.160 87 F CB 0.448 39.382 39.000 -0.111 0.000 1.123 87 F HN 0.443 nan 8.300 nan 0.000 0.508 88 N N 5.421 123.758 118.700 -0.605 0.000 2.752 88 N HA 0.256 4.996 4.740 -0.000 0.000 0.260 88 N C -2.093 173.148 175.510 -0.448 0.000 1.562 88 N CA -0.282 52.557 53.050 -0.351 0.000 0.788 88 N CB 0.744 39.133 38.487 -0.164 0.000 1.192 88 N HN 0.240 nan 8.380 nan 0.000 0.503 89 V N 2.254 121.817 119.914 -0.585 0.000 2.257 89 V HA 0.486 4.606 4.120 -0.000 0.000 0.269 89 V C 1.743 177.815 176.094 -0.036 0.000 1.040 89 V CA -0.274 61.814 62.300 -0.353 0.000 0.813 89 V CB 0.462 32.007 31.823 -0.465 0.000 1.065 89 V HN 0.654 nan 8.190 nan 0.000 0.457 90 G N 4.413 113.213 108.800 0.001 0.000 3.725 90 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.331 90 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.331 90 G C 1.175 176.175 174.900 0.167 0.000 0.871 90 G CA 1.538 46.682 45.100 0.073 0.000 0.725 90 G HN 2.209 nan 8.290 nan 0.000 1.346 91 A N -2.112 120.753 122.820 0.075 0.000 3.021 91 A HA -0.225 4.095 4.320 -0.000 0.000 0.257 91 A C 0.937 178.362 177.584 -0.266 0.000 1.277 91 A CA 1.464 53.545 52.037 0.073 0.000 1.012 91 A CB -2.196 16.966 19.000 0.270 0.000 1.147 91 A HN 1.500 nan 8.150 nan 0.000 0.861 92 N N 0.354 118.707 118.700 -0.578 0.000 2.399 92 N HA 0.306 5.046 4.740 -0.000 0.000 0.284 92 N C -0.035 175.162 175.510 -0.521 0.000 1.283 92 N CA 1.304 53.684 53.050 -1.118 0.000 0.972 92 N CB 0.128 38.258 38.487 -0.594 0.000 1.328 92 N HN 1.275 nan 8.380 nan 0.000 0.486 93 V N 1.275 120.949 119.914 -0.401 0.000 2.914 93 V HA 0.631 4.751 4.120 -0.000 0.000 0.314 93 V C -0.379 175.627 176.094 -0.146 0.000 1.084 93 V CA -1.197 60.997 62.300 -0.177 0.000 0.963 93 V CB 2.174 33.992 31.823 -0.007 0.000 1.025 93 V HN 0.525 nan 8.190 nan 0.000 0.432 94 N N 2.083 120.505 118.700 -0.464 0.000 2.410 94 N HA 0.609 5.349 4.740 -0.000 0.000 0.287 94 N C -2.228 172.848 175.510 -0.723 0.000 1.044 94 N CA -0.184 52.504 53.050 -0.604 0.000 0.881 94 N CB 1.882 39.912 38.487 -0.762 0.000 1.405 94 N HN 0.694 nan 8.380 nan 0.000 0.490 95 F N 2.375 122.241 119.950 -0.140 0.000 2.574 95 F HA 0.455 4.982 4.527 -0.000 0.000 0.313 95 F C -1.958 173.801 175.800 -0.069 0.000 1.130 95 F CA -1.537 56.418 58.000 -0.074 0.000 0.936 95 F CB 1.947 40.940 39.000 -0.011 0.000 1.219 95 F HN 0.303 nan 8.300 nan 0.000 0.445 96 P HA -0.029 nan 4.420 nan 0.000 0.269 96 P C 1.049 178.399 177.300 0.083 0.000 1.205 96 P CA 0.120 63.259 63.100 0.065 0.000 0.780 96 P CB 0.732 32.461 31.700 0.048 0.000 0.858 97 I N 2.142 122.741 120.570 0.048 0.000 2.208 97 I HA -0.220 3.949 4.170 -0.000 0.000 0.245 97 I C 1.757 177.880 176.117 0.010 0.000 1.097 97 I CA 1.713 63.033 61.300 0.034 0.000 1.363 97 I CB -0.678 37.330 38.000 0.012 0.000 1.051 97 I HN 0.300 nan 8.210 nan 0.000 0.413 98 L N -0.253 120.972 121.223 0.005 0.000 2.291 98 L HA -0.105 4.235 4.340 -0.000 0.000 0.214 98 L C 1.642 178.501 176.870 -0.017 0.000 1.120 98 L CA 0.995 55.827 54.840 -0.012 0.000 0.799 98 L CB -0.618 41.435 42.059 -0.009 0.000 0.925 98 L HN 0.311 nan 8.230 nan 0.000 0.446 99 E N -0.835 119.370 120.200 0.007 0.000 2.444 99 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 99 E C -0.053 176.478 176.600 -0.115 0.000 1.041 99 E CA -0.123 56.267 56.400 -0.016 0.000 0.883 99 E CB 0.335 30.082 29.700 0.080 0.000 1.024 99 E HN 0.211 nan 8.360 nan 0.000 0.470 100 T N 2.235 116.752 114.554 -0.062 0.000 2.747 100 T HA 0.125 4.475 4.350 -0.000 0.000 0.301 100 T C 0.332 174.965 174.700 -0.111 0.000 0.952 100 T CA -0.435 61.612 62.100 -0.088 0.000 0.983 100 T CB 0.807 69.729 68.868 0.090 0.000 0.930 100 T HN 0.140 nan 8.240 nan 0.000 0.494 101 T N 0.506 114.945 114.554 -0.192 0.000 2.882 101 T HA 0.216 4.566 4.350 -0.000 0.000 0.287 101 T C 0.935 175.613 174.700 -0.035 0.000 1.014 101 T CA -0.824 61.201 62.100 -0.126 0.000 1.049 101 T CB 0.863 69.633 68.868 -0.162 0.000 1.001 101 T HN 0.261 nan 8.240 nan 0.000 0.525 102 D N 0.252 120.633 120.400 -0.030 0.000 2.116 102 D HA -0.138 4.501 4.640 -0.000 0.000 0.193 102 D C 2.056 178.392 176.300 0.060 0.000 0.998 102 D CA 1.386 55.392 54.000 0.010 0.000 0.836 102 D CB -0.241 40.549 40.800 -0.017 0.000 0.951 102 D HN 0.664 nan 8.370 nan 0.000 0.449 103 R N 0.528 121.042 120.500 0.023 0.000 2.075 103 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 103 R C 2.131 178.472 176.300 0.068 0.000 1.126 103 R CA 0.881 57.004 56.100 0.038 0.000 0.963 103 R CB -0.271 30.035 30.300 0.010 0.000 0.858 103 R HN 0.055 nan 8.270 nan 0.000 0.435 104 V N 0.866 120.802 119.914 0.036 0.000 2.295 104 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 104 V C 2.064 178.259 176.094 0.168 0.000 1.049 104 V CA 1.985 64.328 62.300 0.070 0.000 1.024 104 V CB -0.663 31.122 31.823 -0.065 0.000 0.648 104 V HN 0.301 nan 8.190 nan 0.000 0.447 105 F N 1.143 121.126 119.950 0.055 0.000 2.069 105 F HA -0.239 4.287 4.527 -0.000 0.000 0.298 105 F C 2.701 178.585 175.800 0.140 0.000 1.113 105 F CA 2.448 60.506 58.000 0.096 0.000 1.214 105 F CB -0.261 38.759 39.000 0.033 0.000 0.978 105 F HN -0.026 nan 8.300 nan 0.000 0.474 106 R N 0.657 121.307 120.500 0.250 0.000 2.075 106 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 106 R C 2.456 178.897 176.300 0.234 0.000 1.126 106 R CA 1.739 57.961 56.100 0.204 0.000 0.963 106 R CB -0.463 29.927 30.300 0.149 0.000 0.858 106 R HN 0.270 nan 8.270 nan 0.000 0.435 107 K N 0.381 120.885 120.400 0.173 0.000 2.025 107 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 107 K C 1.864 178.566 176.600 0.171 0.000 1.049 107 K CA 1.591 57.974 56.287 0.160 0.000 0.933 107 K CB -0.012 32.561 32.500 0.121 0.000 0.714 107 K HN 0.138 nan 8.250 nan 0.000 0.438 108 V N 0.584 120.595 119.914 0.163 0.000 2.332 108 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 108 V C 2.059 178.263 176.094 0.184 0.000 1.055 108 V CA 2.153 64.560 62.300 0.179 0.000 1.038 108 V CB -0.703 31.235 31.823 0.191 0.000 0.651 108 V HN 0.572 nan 8.190 nan 0.000 0.450 109 W N 1.157 122.422 121.300 -0.059 0.000 2.363 109 W HA -0.171 4.489 4.660 -0.000 0.000 0.296 109 W C 2.323 178.917 176.519 0.126 0.000 1.212 109 W CA 1.980 59.307 57.345 -0.030 0.000 1.260 109 W CB -0.097 29.288 29.460 -0.125 0.000 1.131 109 W HN 0.292 nan 8.180 nan 0.000 0.530 110 E N -0.648 119.645 120.200 0.155 0.000 2.047 110 E HA -0.256 4.093 4.350 -0.000 0.000 0.191 110 E C 2.294 178.951 176.600 0.094 0.000 0.987 110 E CA 1.520 57.935 56.400 0.026 0.000 0.799 110 E CB -0.407 29.383 29.700 0.149 0.000 0.752 110 E HN 0.184 nan 8.360 nan 0.000 0.449 111 M N -0.263 119.414 119.600 0.128 0.000 2.156 111 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 111 M C 2.172 178.605 176.300 0.222 0.000 1.067 111 M CA 1.222 56.617 55.300 0.158 0.000 1.131 111 M CB -0.442 32.240 32.600 0.137 0.000 1.368 111 M HN 0.108 nan 8.290 nan 0.000 0.416 112 A N -2.492 120.440 122.820 0.187 0.000 2.115 112 A HA -0.021 4.299 4.320 -0.000 0.000 0.211 112 A C 2.194 179.870 177.584 0.152 0.000 1.169 112 A CA 0.779 52.971 52.037 0.258 0.000 0.787 112 A CB -0.435 18.714 19.000 0.249 0.000 0.858 112 A HN 0.575 nan 8.150 nan 0.000 0.474 113 C N -2.273 116.981 119.300 -0.077 0.000 2.403 113 C HA 0.185 4.645 4.460 -0.000 0.000 0.380 113 C C 2.203 176.972 174.990 -0.368 0.000 1.490 113 C CA 0.748 59.635 59.018 -0.219 0.000 2.457 113 C CB -1.019 26.616 27.740 -0.175 0.000 2.341 113 C HN 0.738 nan 8.230 nan 0.000 0.626 114 W N 2.410 123.148 121.300 -0.937 0.000 2.318 114 W HA -0.116 4.544 4.660 -0.000 0.000 0.313 114 W C 2.067 178.404 176.519 -0.304 0.000 1.221 114 W CA 2.243 59.111 57.345 -0.796 0.000 1.266 114 W CB -0.797 27.864 29.460 -1.331 0.000 1.150 114 W HN 0.484 nan 8.180 nan 0.000 0.496 115 A N 1.243 123.832 122.820 -0.386 0.000 1.972 115 A HA -0.087 4.232 4.320 -0.000 0.000 0.219 115 A C 2.282 179.512 177.584 -0.590 0.000 1.169 115 A CA 2.270 54.103 52.037 -0.341 0.000 0.635 115 A CB -1.583 17.498 19.000 0.134 0.000 0.810 115 A HN 0.434 nan 8.150 nan 0.000 0.446 116 G N -1.247 107.008 108.800 -0.908 0.000 2.394 116 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.215 116 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.215 116 G C 1.425 176.007 174.900 -0.529 0.000 1.165 116 G CA 1.049 45.326 45.100 -1.372 0.000 0.784 116 G HN 0.544 nan 8.290 nan 0.000 0.535 117 F N 1.655 121.279 119.950 -0.543 0.000 2.102 117 F HA -0.093 4.433 4.527 -0.000 0.000 0.298 117 F C 2.539 178.094 175.800 -0.408 0.000 1.105 117 F CA 1.525 59.287 58.000 -0.397 0.000 1.239 117 F CB -0.450 38.344 39.000 -0.344 0.000 0.991 117 F HN 0.003 nan 8.300 nan 0.000 0.474 118 V N -0.020 119.339 119.914 -0.925 0.000 2.261 118 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 118 V C 2.543 178.308 176.094 -0.548 0.000 1.047 118 V CA 2.107 63.865 62.300 -0.903 0.000 1.015 118 V CB -1.186 30.126 31.823 -0.851 0.000 0.642 118 V HN 0.407 nan 8.190 nan 0.000 0.446 119 S N 0.602 116.056 115.700 -0.410 0.000 2.387 119 S HA -0.183 4.287 4.470 -0.000 0.000 0.230 119 S C 2.001 176.463 174.600 -0.230 0.000 1.035 119 S CA 1.566 59.623 58.200 -0.239 0.000 1.014 119 S CB -0.724 62.395 63.200 -0.135 0.000 0.836 119 S HN 0.721 nan 8.310 nan 0.000 0.466 120 G N 1.303 109.975 108.800 -0.214 0.000 2.404 120 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.214 120 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.214 120 G C 1.318 176.118 174.900 -0.168 0.000 1.189 120 G CA 0.511 45.570 45.100 -0.068 0.000 0.789 120 G HN 0.423 nan 8.290 nan 0.000 0.533 121 R N 0.251 120.546 120.500 -0.342 0.000 2.096 121 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 121 R C 2.279 178.432 176.300 -0.245 0.000 1.127 121 R CA 1.463 57.365 56.100 -0.330 0.000 0.968 121 R CB -0.103 29.845 30.300 -0.587 0.000 0.861 121 R HN 0.208 nan 8.270 nan 0.000 0.440 122 E N 0.139 120.179 120.200 -0.265 0.000 2.112 122 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 122 E C 2.059 178.568 176.600 -0.152 0.000 0.979 122 E CA 0.972 57.259 56.400 -0.189 0.000 0.814 122 E CB -0.207 29.387 29.700 -0.178 0.000 0.762 122 E HN 0.233 nan 8.360 nan 0.000 0.460 123 S N 1.272 116.878 115.700 -0.158 0.000 2.359 123 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 123 S C 2.092 176.618 174.600 -0.123 0.000 1.035 123 S CA 1.289 59.401 58.200 -0.147 0.000 1.018 123 S CB -0.265 62.828 63.200 -0.177 0.000 0.876 123 S HN 0.419 nan 8.310 nan 0.000 0.448 124 A N 1.600 124.354 122.820 -0.111 0.000 1.908 124 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 124 A C 2.107 179.643 177.584 -0.080 0.000 1.181 124 A CA 1.688 53.678 52.037 -0.078 0.000 0.627 124 A CB -0.586 18.380 19.000 -0.057 0.000 0.818 124 A HN 0.422 nan 8.150 nan 0.000 0.445 125 R N -0.603 119.839 120.500 -0.097 0.000 2.083 125 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 125 R C 2.072 178.300 176.300 -0.119 0.000 1.137 125 R CA 1.755 57.798 56.100 -0.095 0.000 0.951 125 R CB -0.398 29.844 30.300 -0.097 0.000 0.851 125 R HN 0.568 nan 8.270 nan 0.000 0.434 126 L N -0.302 120.841 121.223 -0.133 0.000 2.056 126 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 126 L C 2.578 179.315 176.870 -0.222 0.000 1.078 126 L CA 1.257 55.990 54.840 -0.177 0.000 0.749 126 L CB -0.266 41.712 42.059 -0.134 0.000 0.901 126 L HN 0.252 nan 8.230 nan 0.000 0.433 127 M N -0.693 118.841 119.600 -0.110 0.000 2.229 127 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 127 M C 2.199 178.477 176.300 -0.038 0.000 1.063 127 M CA 1.520 56.803 55.300 -0.029 0.000 1.114 127 M CB -0.182 32.409 32.600 -0.016 0.000 1.387 127 M HN 0.215 nan 8.290 nan 0.000 0.420 128 L N -0.376 120.809 121.223 -0.063 0.000 2.201 128 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 128 L C 2.749 179.579 176.870 -0.066 0.000 1.105 128 L CA 0.683 55.500 54.840 -0.038 0.000 0.775 128 L CB -0.721 41.320 42.059 -0.031 0.000 0.913 128 L HN 0.291 nan 8.230 nan 0.000 0.440 129 A N -0.526 122.198 122.820 -0.161 0.000 1.877 129 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 129 A C 1.959 179.454 177.584 -0.150 0.000 1.186 129 A CA 1.358 53.275 52.037 -0.201 0.000 0.620 129 A CB -0.650 18.154 19.000 -0.328 0.000 0.822 129 A HN 0.438 nan 8.150 nan 0.000 0.443 130 H N -0.925 118.146 119.070 0.002 0.000 2.555 130 H HA 0.176 4.732 4.556 -0.000 0.000 0.269 130 H C 1.745 177.089 175.328 0.027 0.000 0.988 130 H CA 0.521 56.577 56.048 0.014 0.000 1.178 130 H CB -0.437 29.334 29.762 0.016 0.000 1.373 130 H HN 0.659 nan 8.280 nan 0.000 0.588 131 G N 1.091 109.954 108.800 0.106 0.000 2.155 131 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 131 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 131 G C 0.163 175.130 174.900 0.112 0.000 0.983 131 G CA 0.726 45.879 45.100 0.089 0.000 0.676 131 G HN 0.647 nan 8.290 nan 0.000 0.528 132 Q N -2.202 117.677 119.800 0.132 0.000 2.756 132 Q HA 0.650 4.990 4.340 -0.000 0.000 0.295 132 Q C -0.246 175.828 176.000 0.124 0.000 0.903 132 Q CA -0.333 55.558 55.803 0.146 0.000 0.768 132 Q CB 1.474 30.305 28.738 0.156 0.000 1.472 132 Q HN 1.909 nan 8.270 nan 0.000 0.416 133 G N 0.693 109.558 108.800 0.108 0.000 2.352 133 G HA2 0.263 4.223 3.960 -0.000 0.000 0.302 133 G HA3 0.263 4.223 3.960 -0.000 0.000 0.302 133 G C -2.067 172.793 174.900 -0.066 0.000 1.370 133 G CA -0.956 44.164 45.100 0.033 0.000 0.918 133 G HN 0.462 nan 8.290 nan 0.000 0.610 134 K N 0.051 120.326 120.400 -0.209 0.000 2.471 134 K HA 0.584 4.904 4.320 -0.000 0.000 0.252 134 K C -0.993 175.212 176.600 -0.658 0.000 0.938 134 K CA -0.709 55.305 56.287 -0.455 0.000 0.796 134 K CB 2.541 34.686 32.500 -0.591 0.000 1.161 134 K HN 0.419 nan 8.250 nan 0.000 0.425 135 I N 3.665 123.918 120.570 -0.527 0.000 2.382 135 I HA 0.338 4.508 4.170 -0.000 0.000 0.285 135 I C -0.991 174.912 176.117 -0.357 0.000 1.007 135 I CA -0.776 60.224 61.300 -0.499 0.000 1.142 135 I CB 0.544 38.364 38.000 -0.301 0.000 1.289 135 I HN 0.294 nan 8.210 nan 0.000 0.453 136 F N 5.811 125.446 119.950 -0.526 0.000 2.469 136 F HA 0.575 5.102 4.527 -0.000 0.000 0.332 136 F C -0.342 175.186 175.800 -0.453 0.000 1.103 136 F CA -1.524 56.252 58.000 -0.374 0.000 0.979 136 F CB 1.184 39.986 39.000 -0.330 0.000 1.137 136 F HN 0.138 nan 8.300 nan 0.000 0.463 137 F N 0.450 120.564 119.950 0.272 0.000 2.495 137 F HA 0.471 4.998 4.527 -0.000 0.000 0.327 137 F C 0.363 176.296 175.800 0.223 0.000 1.103 137 F CA -0.887 57.284 58.000 0.286 0.000 0.949 137 F CB 1.893 41.089 39.000 0.325 0.000 1.142 137 F HN 0.234 nan 8.300 nan 0.000 0.457 138 T N 2.367 117.156 114.554 0.392 0.000 2.749 138 T HA 0.545 4.895 4.350 -0.000 0.000 0.295 138 T C 0.446 175.195 174.700 0.081 0.000 0.936 138 T CA -0.524 61.695 62.100 0.199 0.000 1.060 138 T CB 0.915 69.895 68.868 0.186 0.000 0.904 138 T HN 0.819 nan 8.240 nan 0.000 0.500 139 G N 1.172 109.855 108.800 -0.195 0.000 2.820 139 G HA2 0.845 4.805 3.960 -0.000 0.000 0.291 139 G HA3 0.845 4.805 3.960 -0.000 0.000 0.291 139 G C -1.138 173.699 174.900 -0.105 0.000 1.323 139 G CA -0.714 44.265 45.100 -0.201 0.000 1.055 139 G HN 0.964 nan 8.290 nan 0.000 0.520 140 A N -1.729 121.054 122.820 -0.061 0.000 2.583 140 A HA 0.691 5.011 4.320 -0.000 0.000 0.289 140 A C 1.190 178.746 177.584 -0.046 0.000 1.151 140 A CA 0.586 52.607 52.037 -0.027 0.000 0.695 140 A CB 0.500 19.536 19.000 0.059 0.000 1.290 140 A HN 1.415 nan 8.150 nan 0.000 0.419 141 T N -1.966 112.565 114.554 -0.039 0.000 2.803 141 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 141 T C 1.646 176.322 174.700 -0.041 0.000 1.052 141 T CA 2.129 64.204 62.100 -0.042 0.000 1.136 141 T CB -0.531 68.311 68.868 -0.043 0.000 0.864 141 T HN 1.453 nan 8.240 nan 0.000 0.467 142 A N 1.354 124.126 122.820 -0.079 0.000 2.168 142 A HA 0.124 4.444 4.320 -0.000 0.000 0.215 142 A C 2.534 180.137 177.584 0.032 0.000 1.152 142 A CA 1.210 53.192 52.037 -0.091 0.000 0.716 142 A CB -0.749 18.082 19.000 -0.280 0.000 0.794 142 A HN 0.566 nan 8.150 nan 0.000 0.465 143 S N -0.274 115.402 115.700 -0.040 0.000 2.453 143 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 143 S C 1.521 175.887 174.600 -0.390 0.000 1.005 143 S CA 1.107 59.264 58.200 -0.073 0.000 0.949 143 S CB -0.178 63.047 63.200 0.042 0.000 0.774 143 S HN 0.573 nan 8.310 nan 0.000 0.510 144 L N 0.296 121.400 121.223 -0.199 0.000 2.467 144 L HA 0.281 4.621 4.340 -0.000 0.000 0.213 144 L C 0.843 177.707 176.870 -0.010 0.000 1.053 144 L CA 0.136 54.831 54.840 -0.242 0.000 0.847 144 L CB 0.119 42.125 42.059 -0.088 0.000 1.075 144 L HN 0.226 nan 8.230 nan 0.000 0.479 145 R N 0.142 120.781 120.500 0.231 0.000 2.651 145 R HA 0.545 4.884 4.340 -0.000 0.000 0.278 145 R C -0.661 175.815 176.300 0.294 0.000 1.010 145 R CA -0.674 55.630 56.100 0.339 0.000 0.896 145 R CB 1.310 31.712 30.300 0.169 0.000 1.211 145 R HN -0.074 nan 8.270 nan 0.000 0.456 146 G N 1.249 110.172 108.800 0.205 0.000 2.350 146 G HA2 0.467 4.427 3.960 -0.000 0.000 0.306 146 G HA3 0.467 4.427 3.960 -0.000 0.000 0.306 146 G C 0.046 175.051 174.900 0.176 0.000 1.094 146 G CA -0.401 44.768 45.100 0.115 0.000 0.953 146 G HN 0.741 nan 8.290 nan 0.000 0.420 147 G N 0.754 109.725 108.800 0.285 0.000 2.557 147 G HA2 0.413 4.373 3.960 -0.000 0.000 0.292 147 G HA3 0.413 4.373 3.960 -0.000 0.000 0.292 147 G C 0.399 175.498 174.900 0.332 0.000 1.237 147 G CA -0.276 45.027 45.100 0.339 0.000 0.978 147 G HN 0.766 nan 8.290 nan 0.000 0.498 148 S N -1.048 114.776 115.700 0.207 0.000 2.525 148 S HA 0.410 4.880 4.470 -0.000 0.000 0.285 148 S C 1.509 176.093 174.600 -0.027 0.000 1.283 148 S CA 1.149 59.403 58.200 0.090 0.000 1.072 148 S CB -0.072 63.158 63.200 0.050 0.000 0.867 148 S HN 2.188 nan 8.310 nan 0.000 0.492 149 G N 4.018 112.787 108.800 -0.052 0.000 2.195 149 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.246 149 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.246 149 G C 0.241 175.010 174.900 -0.219 0.000 0.984 149 G CA 0.289 45.276 45.100 -0.189 0.000 0.633 149 G HN 0.696 nan 8.290 nan 0.000 0.525 150 F N 1.483 121.515 119.950 0.136 0.000 2.668 150 F HA 0.624 5.151 4.527 -0.000 0.000 0.297 150 F C 2.231 178.148 175.800 0.196 0.000 1.124 150 F CA 0.359 58.475 58.000 0.193 0.000 1.353 150 F CB 0.118 39.243 39.000 0.208 0.000 0.992 150 F HN 0.272 nan 8.300 nan 0.000 0.524 151 A N 0.543 123.545 122.820 0.304 0.000 1.892 151 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 151 A C 2.504 180.324 177.584 0.393 0.000 1.188 151 A CA 2.218 54.426 52.037 0.286 0.000 0.631 151 A CB -0.982 18.155 19.000 0.228 0.000 0.822 151 A HN 0.357 nan 8.150 nan 0.000 0.447 152 A N -1.490 121.591 122.820 0.436 0.000 1.855 152 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 152 A C 2.088 179.800 177.584 0.214 0.000 1.191 152 A CA 1.663 53.884 52.037 0.308 0.000 0.613 152 A CB -0.736 18.474 19.000 0.349 0.000 0.829 152 A HN 0.644 nan 8.150 nan 0.000 0.442 153 F N 0.967 121.041 119.950 0.206 0.000 2.084 153 F HA 0.010 4.536 4.527 -0.000 0.000 0.296 153 F C 2.574 178.475 175.800 0.168 0.000 1.111 153 F CA 1.003 59.121 58.000 0.197 0.000 1.224 153 F CB -0.737 38.441 39.000 0.297 0.000 0.991 153 F HN 0.237 nan 8.300 nan 0.000 0.471 154 A N -0.967 121.922 122.820 0.115 0.000 1.933 154 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 154 A C 2.403 179.961 177.584 -0.044 0.000 1.175 154 A CA 1.951 53.974 52.037 -0.024 0.000 0.628 154 A CB -1.473 17.538 19.000 0.018 0.000 0.814 154 A HN 0.450 nan 8.150 nan 0.000 0.444 155 S N -0.584 115.105 115.700 -0.020 0.000 2.383 155 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 155 S C 2.099 176.735 174.600 0.060 0.000 1.030 155 S CA 1.661 59.859 58.200 -0.004 0.000 1.002 155 S CB -0.400 62.858 63.200 0.097 0.000 0.829 155 S HN 0.805 nan 8.310 nan 0.000 0.467 156 A N 1.326 124.162 122.820 0.026 0.000 1.930 156 A HA 0.063 4.383 4.320 -0.000 0.000 0.215 156 A C 2.156 179.768 177.584 0.046 0.000 1.176 156 A CA 0.934 53.019 52.037 0.080 0.000 0.632 156 A CB -0.319 18.732 19.000 0.084 0.000 0.819 156 A HN 0.392 nan 8.150 nan 0.000 0.445 157 K N -0.717 119.648 120.400 -0.058 0.000 2.103 157 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 157 K C 1.575 178.231 176.600 0.093 0.000 1.052 157 K CA 0.866 57.126 56.287 -0.046 0.000 0.945 157 K CB -0.722 31.618 32.500 -0.267 0.000 0.722 157 K HN 0.457 nan 8.250 nan 0.000 0.443 158 F N 1.405 121.310 119.950 -0.076 0.000 2.126 158 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 158 F C 2.502 178.279 175.800 -0.039 0.000 1.096 158 F CA 1.718 59.694 58.000 -0.040 0.000 1.255 158 F CB -1.086 37.909 39.000 -0.008 0.000 0.997 158 F HN 0.166 nan 8.300 nan 0.000 0.479 159 G N -0.506 108.416 108.800 0.203 0.000 2.418 159 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.217 159 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.217 159 G C 1.651 176.556 174.900 0.008 0.000 1.158 159 G CA 0.877 46.054 45.100 0.128 0.000 0.771 159 G HN 0.327 nan 8.290 nan 0.000 0.545 160 L N 0.445 121.649 121.223 -0.032 0.000 2.141 160 L HA 0.160 4.500 4.340 -0.000 0.000 0.209 160 L C 2.696 179.389 176.870 -0.295 0.000 1.094 160 L CA 1.767 56.509 54.840 -0.162 0.000 0.763 160 L CB -0.487 41.536 42.059 -0.061 0.000 0.908 160 L HN 0.232 nan 8.230 nan 0.000 0.437 161 R N -0.720 119.617 120.500 -0.271 0.000 2.081 161 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 161 R C 2.149 178.294 176.300 -0.258 0.000 1.131 161 R CA 1.362 57.185 56.100 -0.463 0.000 0.960 161 R CB -0.309 29.745 30.300 -0.410 0.000 0.856 161 R HN 0.477 nan 8.270 nan 0.000 0.436 162 A N -0.013 122.713 122.820 -0.157 0.000 1.930 162 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 162 A C 2.202 179.717 177.584 -0.114 0.000 1.175 162 A CA 1.269 53.245 52.037 -0.102 0.000 0.627 162 A CB -0.341 18.634 19.000 -0.041 0.000 0.815 162 A HN 0.216 nan 8.150 nan 0.000 0.443 163 V N -0.079 119.743 119.914 -0.153 0.000 2.261 163 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 163 V C 3.089 179.066 176.094 -0.195 0.000 1.047 163 V CA 1.944 64.150 62.300 -0.156 0.000 1.015 163 V CB -1.277 30.429 31.823 -0.194 0.000 0.642 163 V HN 0.601 nan 8.190 nan 0.000 0.446 164 A N -0.982 121.630 122.820 -0.347 0.000 1.917 164 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 164 A C 2.181 179.840 177.584 0.125 0.000 1.182 164 A CA 2.276 54.237 52.037 -0.126 0.000 0.633 164 A CB -0.534 18.381 19.000 -0.142 0.000 0.819 164 A HN 0.651 nan 8.150 nan 0.000 0.448 165 Q N -0.628 119.140 119.800 -0.053 0.000 2.016 165 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 165 Q C 2.524 178.372 176.000 -0.254 0.000 0.978 165 Q CA 1.744 57.320 55.803 -0.378 0.000 0.833 165 Q CB -0.211 28.349 28.738 -0.298 0.000 0.895 165 Q HN 0.666 nan 8.270 nan 0.000 0.427 166 S N 0.581 116.205 115.700 -0.128 0.000 2.382 166 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 166 S C 1.920 176.503 174.600 -0.028 0.000 1.027 166 S CA 1.109 59.267 58.200 -0.070 0.000 0.991 166 S CB -0.121 63.058 63.200 -0.036 0.000 0.823 166 S HN 0.299 nan 8.310 nan 0.000 0.469 167 M N 1.004 120.606 119.600 0.004 0.000 2.099 167 M HA -0.094 4.386 4.480 -0.000 0.000 0.262 167 M C 2.568 178.906 176.300 0.062 0.000 1.067 167 M CA 1.475 56.810 55.300 0.058 0.000 1.124 167 M CB -0.589 32.081 32.600 0.116 0.000 1.353 167 M HN 0.406 nan 8.290 nan 0.000 0.410 168 A N 0.397 123.249 122.820 0.053 0.000 1.908 168 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 168 A C 2.125 179.711 177.584 0.003 0.000 1.181 168 A CA 1.492 53.560 52.037 0.052 0.000 0.627 168 A CB -0.604 18.378 19.000 -0.030 0.000 0.818 168 A HN 0.356 nan 8.150 nan 0.000 0.445 169 R N -0.429 120.030 120.500 -0.069 0.000 2.120 169 R HA -0.126 4.213 4.340 -0.000 0.000 0.234 169 R C 2.027 178.331 176.300 0.006 0.000 1.123 169 R CA 1.588 57.661 56.100 -0.045 0.000 0.975 169 R CB -0.557 29.701 30.300 -0.071 0.000 0.866 169 R HN 0.853 nan 8.270 nan 0.000 0.446 170 E N 0.209 120.420 120.200 0.018 0.000 2.102 170 E HA 0.005 4.355 4.350 -0.000 0.000 0.190 170 E C 1.770 178.403 176.600 0.056 0.000 0.971 170 E CA 0.332 56.752 56.400 0.033 0.000 0.821 170 E CB 0.274 29.992 29.700 0.030 0.000 0.777 170 E HN 0.200 nan 8.360 nan 0.000 0.460 171 L N 0.078 121.346 121.223 0.075 0.000 2.463 171 L HA 0.131 4.471 4.340 -0.000 0.000 0.219 171 L C 2.467 179.428 176.870 0.152 0.000 1.088 171 L CA -0.059 54.839 54.840 0.096 0.000 0.849 171 L CB -0.073 42.035 42.059 0.081 0.000 1.012 171 L HN 0.157 nan 8.230 nan 0.000 0.468 172 M N 0.579 120.292 119.600 0.187 0.000 2.108 172 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 172 M C -0.435 176.038 176.300 0.289 0.000 1.066 172 M CA 2.129 57.622 55.300 0.322 0.000 1.107 172 M CB -1.249 31.568 32.600 0.362 0.000 1.356 172 M HN 0.081 nan 8.290 nan 0.000 0.406 173 P HA -0.113 nan 4.420 nan 0.000 0.228 173 P C 0.264 177.624 177.300 0.100 0.000 1.151 173 P CA 1.214 64.377 63.100 0.105 0.000 0.770 173 P CB -0.110 31.630 31.700 0.066 0.000 0.786 174 K N -1.028 119.446 120.400 0.124 0.000 2.498 174 K HA 0.148 4.468 4.320 -0.000 0.000 0.207 174 K C 0.027 176.716 176.600 0.148 0.000 1.033 174 K CA -0.174 56.176 56.287 0.105 0.000 1.138 174 K CB -0.369 32.178 32.500 0.078 0.000 0.860 174 K HN -0.115 nan 8.250 nan 0.000 0.490 175 N N 1.301 120.140 118.700 0.231 0.000 2.776 175 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 175 N C -1.167 174.564 175.510 0.368 0.000 1.112 175 N CA 0.534 53.791 53.050 0.344 0.000 0.733 175 N CB -1.198 37.414 38.487 0.208 0.000 1.097 175 N HN 0.271 nan 8.380 nan 0.000 0.558 176 I N 0.895 121.627 120.570 0.271 0.000 2.389 176 I HA 0.112 4.282 4.170 -0.000 0.000 0.288 176 I C 0.424 176.506 176.117 -0.058 0.000 0.999 176 I CA -0.777 60.579 61.300 0.093 0.000 1.129 176 I CB 1.280 39.312 38.000 0.054 0.000 1.288 176 I HN 0.217 nan 8.210 nan 0.000 0.444 177 H N 6.996 125.723 119.070 -0.572 0.000 3.067 177 H HA 0.320 4.876 4.556 -0.000 0.000 0.265 177 H C -1.010 174.173 175.328 -0.241 0.000 1.234 177 H CA -0.699 54.810 56.048 -0.899 0.000 1.452 177 H CB 0.610 29.435 29.762 -1.562 0.000 1.527 177 H HN 0.297 nan 8.280 nan 0.000 0.486 178 V N 4.655 124.601 119.914 0.054 0.000 2.461 178 V HA 0.482 4.602 4.120 -0.000 0.000 0.275 178 V C 0.339 176.590 176.094 0.262 0.000 1.047 178 V CA -0.172 62.239 62.300 0.186 0.000 0.955 178 V CB 0.738 32.746 31.823 0.310 0.000 0.988 178 V HN 0.862 nan 8.190 nan 0.000 0.471 179 A N 3.529 126.474 122.820 0.207 0.000 2.556 179 A HA 0.732 5.052 4.320 -0.000 0.000 0.294 179 A C -0.999 176.613 177.584 0.048 0.000 1.091 179 A CA -0.596 51.423 52.037 -0.030 0.000 0.704 179 A CB 1.748 20.515 19.000 -0.389 0.000 1.300 179 A HN 0.913 nan 8.150 nan 0.000 0.406 180 H N 1.936 120.759 119.070 -0.410 0.000 2.970 180 H HA 0.459 5.015 4.556 -0.000 0.000 0.315 180 H C -1.971 173.207 175.328 -0.249 0.000 0.992 180 H CA -0.475 55.416 56.048 -0.262 0.000 1.363 180 H CB 1.236 30.688 29.762 -0.517 0.000 1.532 180 H HN 0.532 nan 8.280 nan 0.000 0.514 181 L N 7.560 128.571 121.223 -0.352 0.000 2.259 181 L HA 0.376 4.716 4.340 -0.000 0.000 0.288 181 L C -0.898 175.720 176.870 -0.420 0.000 1.051 181 L CA -0.255 54.348 54.840 -0.396 0.000 0.824 181 L CB 0.223 41.967 42.059 -0.525 0.000 1.206 181 L HN 0.526 nan 8.230 nan 0.000 0.429 182 I N 6.197 126.545 120.570 -0.370 0.000 2.371 182 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 182 I C -0.213 175.794 176.117 -0.182 0.000 1.028 182 I CA -0.062 61.073 61.300 -0.275 0.000 1.345 182 I CB 0.893 38.777 38.000 -0.194 0.000 1.407 182 I HN 0.505 nan 8.210 nan 0.000 0.501 183 I N 5.823 126.311 120.570 -0.136 0.000 2.404 183 I HA 0.284 4.454 4.170 -0.000 0.000 0.293 183 I C -0.470 175.605 176.117 -0.070 0.000 0.992 183 I CA -0.640 60.600 61.300 -0.100 0.000 1.149 183 I CB 1.462 39.414 38.000 -0.079 0.000 1.315 183 I HN 0.491 nan 8.210 nan 0.000 0.446 213 P HA -0.146 nan 4.420 nan 0.000 0.210 213 P C -2.279 175.018 177.300 -0.004 0.000 0.974 213 P CA -0.239 62.851 63.100 -0.017 0.000 0.899 213 P CB -0.312 31.384 31.700 -0.007 0.000 0.907 214 P HA -0.250 nan 4.420 nan 0.000 0.218 214 P C 1.312 178.648 177.300 0.059 0.000 1.146 214 P CA 1.922 65.050 63.100 0.048 0.000 0.813 214 P CB -0.045 31.710 31.700 0.093 0.000 0.778 215 A N 0.041 122.888 122.820 0.045 0.000 1.933 215 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 215 A C 2.317 179.926 177.584 0.042 0.000 1.175 215 A CA 1.953 54.016 52.037 0.044 0.000 0.628 215 A CB -1.500 17.517 19.000 0.027 0.000 0.814 215 A HN 0.219 nan 8.150 nan 0.000 0.444 216 A N -0.526 122.309 122.820 0.025 0.000 1.969 216 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 216 A C 2.174 179.763 177.584 0.009 0.000 1.169 216 A CA 1.659 53.706 52.037 0.016 0.000 0.635 216 A CB -0.779 18.221 19.000 0.000 0.000 0.810 216 A HN 0.386 nan 8.150 nan 0.000 0.445 217 V N -0.162 119.756 119.914 0.006 0.000 2.343 217 V HA -0.232 3.887 4.120 -0.000 0.000 0.247 217 V C 3.011 179.145 176.094 0.067 0.000 1.051 217 V CA 1.845 64.132 62.300 -0.023 0.000 1.036 217 V CB -1.237 30.590 31.823 0.006 0.000 0.654 217 V HN 0.595 nan 8.190 nan 0.000 0.451 218 A N 0.617 123.532 122.820 0.158 0.000 1.930 218 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 218 A C 2.403 180.138 177.584 0.253 0.000 1.175 218 A CA 1.820 54.019 52.037 0.269 0.000 0.627 218 A CB -1.101 18.011 19.000 0.188 0.000 0.815 218 A HN 0.520 nan 8.150 nan 0.000 0.443 219 G N -0.450 108.440 108.800 0.150 0.000 2.402 219 G HA2 0.025 3.985 3.960 -0.000 0.000 0.216 219 G HA3 0.025 3.985 3.960 -0.000 0.000 0.216 219 G C 1.753 176.760 174.900 0.178 0.000 1.162 219 G CA 1.346 46.542 45.100 0.161 0.000 0.777 219 G HN 0.767 nan 8.290 nan 0.000 0.539 220 A N 0.044 122.903 122.820 0.065 0.000 1.908 220 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 220 A C 2.250 179.819 177.584 -0.024 0.000 1.181 220 A CA 1.583 53.596 52.037 -0.039 0.000 0.627 220 A CB -0.640 18.250 19.000 -0.183 0.000 0.818 220 A HN 0.369 nan 8.150 nan 0.000 0.445 221 Y N -1.665 118.709 120.300 0.123 0.000 2.242 221 Y HA -0.204 4.346 4.550 -0.000 0.000 0.291 221 Y C 2.285 178.431 175.900 0.409 0.000 1.137 221 Y CA 0.535 58.758 58.100 0.204 0.000 1.181 221 Y CB -0.586 38.115 38.460 0.402 0.000 0.989 221 Y HN 0.613 nan 8.280 nan 0.000 0.527 222 W N 1.147 122.627 121.300 0.300 0.000 2.358 222 W HA -0.252 4.407 4.660 -0.000 0.000 0.303 222 W C 1.777 178.429 176.519 0.223 0.000 1.208 222 W CA 1.864 59.302 57.345 0.155 0.000 1.274 222 W CB -0.158 29.274 29.460 -0.047 0.000 1.138 222 W HN 0.231 nan 8.180 nan 0.000 0.515 223 Q N 0.477 120.363 119.800 0.144 0.000 2.077 223 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 223 Q C 2.351 178.355 176.000 0.006 0.000 0.989 223 Q CA 2.294 58.112 55.803 0.024 0.000 0.853 223 Q CB -0.782 27.979 28.738 0.038 0.000 0.907 223 Q HN 0.363 nan 8.270 nan 0.000 0.418 224 L N -0.769 120.471 121.223 0.028 0.000 2.093 224 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 224 L C 2.392 179.424 176.870 0.270 0.000 1.085 224 L CA 1.036 55.881 54.840 0.007 0.000 0.755 224 L CB -0.448 41.318 42.059 -0.489 0.000 0.904 224 L HN 0.274 nan 8.230 nan 0.000 0.435 225 Y N 0.902 121.356 120.300 0.257 0.000 2.181 225 Y HA -0.253 4.297 4.550 -0.000 0.000 0.288 225 Y C 2.664 178.543 175.900 -0.035 0.000 1.146 225 Y CA 1.491 59.733 58.100 0.238 0.000 1.164 225 Y CB -0.167 38.371 38.460 0.130 0.000 0.982 225 Y HN 0.174 nan 8.280 nan 0.000 0.515 226 Q N 0.684 120.244 119.800 -0.400 0.000 2.364 226 Q HA -0.129 4.210 4.340 -0.000 0.000 0.207 226 Q C 0.204 176.101 176.000 -0.171 0.000 0.970 226 Q CA 0.721 56.276 55.803 -0.415 0.000 0.888 226 Q CB -0.288 28.231 28.738 -0.365 0.000 0.951 226 Q HN 0.634 nan 8.270 nan 0.000 0.469 227 Q N 2.600 122.389 119.800 -0.018 0.000 2.286 227 Q HA 0.053 4.393 4.340 -0.000 0.000 0.290 227 Q C -2.101 174.008 176.000 0.182 0.000 1.049 227 Q CA -1.057 54.814 55.803 0.113 0.000 0.923 227 Q CB 0.239 29.117 28.738 0.235 0.000 1.183 227 Q HN 0.108 nan 8.270 nan 0.000 0.383 228 P HA 0.020 nan 4.420 nan 0.000 0.277 228 P C -0.151 176.869 177.300 -0.467 0.000 1.240 228 P CA -0.238 62.797 63.100 -0.107 0.000 0.798 228 P CB 0.915 32.543 31.700 -0.119 0.000 0.979 229 K N 1.091 121.016 120.400 -0.793 0.000 2.281 229 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 229 K C 1.524 177.554 176.600 -0.950 0.000 1.046 229 K CA 1.652 56.976 56.287 -1.606 0.000 0.938 229 K CB -0.176 31.638 32.500 -1.143 0.000 0.737 229 K HN 0.488 nan 8.250 nan 0.000 0.458 230 S N -0.878 114.517 115.700 -0.508 0.000 2.527 230 S HA 0.108 4.578 4.470 -0.000 0.000 0.222 230 S C 0.783 175.263 174.600 -0.200 0.000 0.985 230 S CA 0.225 58.250 58.200 -0.292 0.000 0.921 230 S CB 0.643 63.728 63.200 -0.192 0.000 0.772 230 S HN 0.251 nan 8.310 nan 0.000 0.529 231 A N 0.826 123.525 122.820 -0.201 0.000 3.410 231 A HA 0.492 4.812 4.320 -0.000 0.000 0.276 231 A C -0.979 176.637 177.584 0.053 0.000 0.995 231 A CA -0.619 51.383 52.037 -0.057 0.000 0.934 231 A CB -0.017 18.966 19.000 -0.029 0.000 1.191 231 A HN 0.361 nan 8.150 nan 0.000 0.511 232 W N 1.656 122.879 121.300 -0.127 0.000 2.351 232 W HA 0.487 5.147 4.660 -0.000 0.000 0.311 232 W C 0.486 176.994 176.519 -0.018 0.000 1.168 232 W CA -0.400 56.807 57.345 -0.229 0.000 1.200 232 W CB 1.464 30.683 29.460 -0.402 0.000 1.221 232 W HN 0.527 nan 8.180 nan 0.000 0.519 233 T N 1.184 115.911 114.554 0.290 0.000 2.767 233 T HA 0.213 4.563 4.350 -0.000 0.000 0.284 233 T C 0.560 175.477 174.700 0.363 0.000 0.973 233 T CA -0.564 61.696 62.100 0.265 0.000 0.996 233 T CB 1.120 70.075 68.868 0.145 0.000 0.927 233 T HN 0.271 nan 8.240 nan 0.000 0.456 234 F N 2.480 122.554 119.950 0.208 0.000 2.074 234 F HA 0.254 4.781 4.527 -0.000 0.000 0.293 234 F C 0.914 176.793 175.800 0.131 0.000 1.116 234 F CA 0.780 58.888 58.000 0.180 0.000 1.212 234 F CB 0.026 39.111 39.000 0.142 0.000 0.998 234 F HN 0.694 nan 8.300 nan 0.000 0.471 235 E N 1.032 121.118 120.200 -0.189 0.000 2.176 235 E HA 0.399 4.749 4.350 -0.000 0.000 0.267 235 E C -1.348 175.182 176.600 -0.116 0.000 0.893 235 E CA -0.671 55.547 56.400 -0.305 0.000 0.761 235 E CB 1.356 30.977 29.700 -0.133 0.000 1.133 235 E HN 0.315 nan 8.360 nan 0.000 0.409 236 M N 3.549 123.050 119.600 -0.166 0.000 2.326 236 M HA 0.318 4.798 4.480 -0.000 0.000 0.292 236 M C -1.609 174.603 176.300 -0.147 0.000 1.081 236 M CA -0.506 54.719 55.300 -0.124 0.000 0.919 236 M CB 2.011 34.528 32.600 -0.139 0.000 1.634 236 M HN 0.508 nan 8.290 nan 0.000 0.451 237 E N 5.384 125.527 120.200 -0.095 0.000 2.187 237 E HA 0.647 4.997 4.350 -0.000 0.000 0.268 237 E C -1.617 174.943 176.600 -0.067 0.000 0.896 237 E CA -0.708 55.637 56.400 -0.092 0.000 0.766 237 E CB 1.417 31.084 29.700 -0.054 0.000 1.142 237 E HN 0.700 nan 8.360 nan 0.000 0.408 238 I N 1.356 121.874 120.570 -0.087 0.000 2.740 238 I HA 0.717 4.887 4.170 -0.000 0.000 0.303 238 I C -0.644 175.435 176.117 -0.064 0.000 1.044 238 I CA -1.038 60.226 61.300 -0.059 0.000 1.064 238 I CB 1.945 39.892 38.000 -0.089 0.000 1.249 238 I HN 0.562 nan 8.210 nan 0.000 0.433 239 R N 3.439 123.907 120.500 -0.054 0.000 2.664 239 R HA 0.642 4.982 4.340 -0.000 0.000 0.266 239 R C -3.334 172.787 176.300 -0.298 0.000 1.046 239 R CA -1.277 54.719 56.100 -0.173 0.000 0.885 239 R CB 1.727 31.902 30.300 -0.208 0.000 1.254 239 R HN 0.506 nan 8.270 nan 0.000 0.465 240 P HA 0.390 nan 4.420 nan 0.000 0.282 240 P C -1.439 175.483 177.300 -0.630 0.000 1.259 240 P CA -0.366 62.541 63.100 -0.321 0.000 0.826 240 P CB 0.784 32.379 31.700 -0.177 0.000 1.064 241 Y N 0.000 120.292 120.300 -0.013 0.000 2.660 241 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 241 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 241 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 241 Y HN 0.000 nan 8.280 nan 0.000 0.758