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_D 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 0.000 177.248 177.300 -0.087 0.000 1.155 3 P CA 0.000 63.062 63.100 -0.062 0.000 0.800 3 P CB 0.000 31.682 31.700 -0.031 0.000 0.726 4 R N 0.776 121.196 120.500 -0.133 0.000 2.589 4 R HA 0.476 4.816 4.340 0.000 0.000 0.293 4 R C 0.216 176.479 176.300 -0.061 0.000 0.963 4 R CA -0.774 55.237 56.100 -0.148 0.000 0.905 4 R CB 1.537 31.621 30.300 -0.360 0.000 1.144 4 R HN 0.388 nan 8.270 nan 0.000 0.459 5 N N 1.644 120.324 118.700 -0.033 0.000 3.050 5 N HA 0.211 4.952 4.740 0.000 0.000 0.289 5 N C -1.495 174.024 175.510 0.016 0.000 1.209 5 N CA 0.019 53.065 53.050 -0.007 0.000 1.154 5 N CB 0.319 38.793 38.487 -0.022 0.000 1.444 5 N HN 0.608 nan 8.380 nan 0.000 0.529 6 A N 1.015 123.884 122.820 0.081 0.000 2.605 6 A HA 0.449 4.769 4.320 0.000 0.000 0.294 6 A C -0.491 177.259 177.584 0.276 0.000 1.062 6 A CA -0.765 51.368 52.037 0.161 0.000 0.682 6 A CB 1.144 20.303 19.000 0.266 0.000 1.278 6 A HN 0.347 nan 8.150 nan 0.000 0.410 7 T N -1.296 113.367 114.554 0.182 0.000 2.940 7 T HA 0.763 5.114 4.350 0.000 0.000 0.288 7 T C -0.686 173.997 174.700 -0.029 0.000 1.033 7 T CA -0.786 61.398 62.100 0.139 0.000 1.033 7 T CB 1.614 70.493 68.868 0.020 0.000 1.079 7 T HN 1.042 nan 8.240 nan 0.000 0.496 8 V N 1.287 121.145 119.914 -0.093 0.000 2.487 8 V HA 0.708 4.829 4.120 0.000 0.000 0.298 8 V C 0.130 176.107 176.094 -0.195 0.000 1.028 8 V CA -1.022 61.077 62.300 -0.336 0.000 0.860 8 V CB 1.389 32.861 31.823 -0.584 0.000 0.991 8 V HN 1.285 nan 8.190 nan 0.000 0.427 9 A N 4.994 127.680 122.820 -0.224 0.000 2.260 9 A HA 0.720 5.041 4.320 0.000 0.000 0.308 9 A C -0.519 177.036 177.584 -0.049 0.000 1.254 9 A CA -0.369 51.644 52.037 -0.040 0.000 0.874 9 A CB 0.810 19.808 19.000 -0.005 0.000 1.153 9 A HN 0.695 nan 8.150 nan 0.000 0.527 10 V N 5.288 125.244 119.914 0.069 0.000 2.293 10 V HA 0.210 4.330 4.120 0.000 0.000 0.275 10 V C -0.120 175.961 176.094 -0.023 0.000 1.021 10 V CA -0.013 62.263 62.300 -0.041 0.000 0.815 10 V CB 0.561 32.347 31.823 -0.062 0.000 1.025 10 V HN 0.750 nan 8.190 nan 0.000 0.448 11 I N 4.826 125.334 120.570 -0.104 0.000 2.278 11 I HA 0.541 4.711 4.170 0.000 0.000 0.296 11 I C 1.038 176.984 176.117 -0.286 0.000 1.121 11 I CA 0.250 61.416 61.300 -0.224 0.000 1.267 11 I CB 0.594 38.533 38.000 -0.102 0.000 1.447 11 I HN 0.841 nan 8.210 nan 0.000 0.509 12 G N 4.565 113.212 108.800 -0.254 0.000 2.932 12 G HA2 -0.016 3.944 3.960 0.000 0.000 0.180 12 G HA3 -0.016 3.944 3.960 0.000 0.000 0.180 12 G C 0.194 175.001 174.900 -0.154 0.000 1.072 12 G CA -0.243 44.721 45.100 -0.228 0.000 0.997 12 G HN 0.775 nan 8.290 nan 0.000 0.541 13 A N -0.202 122.544 122.820 -0.123 0.000 2.462 13 A HA 0.669 4.989 4.320 0.000 0.000 0.261 13 A C 2.044 179.570 177.584 -0.096 0.000 1.323 13 A CA 1.451 53.438 52.037 -0.083 0.000 0.913 13 A CB -0.080 18.890 19.000 -0.050 0.000 1.028 13 A HN 1.560 nan 8.150 nan 0.000 0.511 14 G N 0.616 109.346 108.800 -0.117 0.000 2.404 14 G HA2 -0.003 3.957 3.960 0.000 0.000 0.213 14 G HA3 -0.003 3.957 3.960 0.000 0.000 0.213 14 G C 0.650 175.439 174.900 -0.185 0.000 1.189 14 G CA 0.747 45.767 45.100 -0.134 0.000 0.796 14 G HN 0.648 nan 8.290 nan 0.000 0.532 15 D N -0.839 119.461 120.400 -0.167 0.000 2.414 15 D HA 0.081 4.721 4.640 0.000 0.000 0.259 15 D C 1.081 177.251 176.300 -0.217 0.000 1.269 15 D CA -0.619 53.250 54.000 -0.219 0.000 1.028 15 D CB -0.011 40.737 40.800 -0.086 0.000 1.093 15 D HN 0.218 nan 8.370 nan 0.000 0.545 16 Y N -0.933 119.361 120.300 -0.010 0.000 2.242 16 Y HA 0.011 4.561 4.550 0.000 0.000 0.291 16 Y C 2.361 178.265 175.900 0.008 0.000 1.137 16 Y CA 0.592 58.690 58.100 -0.004 0.000 1.181 16 Y CB -0.580 37.876 38.460 -0.006 0.000 0.989 16 Y HN 0.232 nan 8.280 nan 0.000 0.527 17 I N -0.380 120.284 120.570 0.158 0.000 2.099 17 I HA -0.280 3.890 4.170 0.000 0.000 0.239 17 I C 2.724 178.898 176.117 0.095 0.000 1.066 17 I CA 1.693 63.062 61.300 0.115 0.000 1.324 17 I CB -0.982 37.074 38.000 0.095 0.000 1.037 17 I HN 0.285 nan 8.210 nan 0.000 0.401 18 G N 0.316 109.141 108.800 0.041 0.000 2.440 18 G HA2 -0.276 3.685 3.960 0.000 0.000 0.218 18 G HA3 -0.276 3.685 3.960 0.000 0.000 0.218 18 G C 1.846 176.757 174.900 0.018 0.000 1.154 18 G CA 0.923 46.027 45.100 0.007 0.000 0.767 18 G HN 0.512 nan 8.290 nan 0.000 0.552 19 A N 0.493 123.320 122.820 0.012 0.000 1.908 19 A HA -0.043 4.277 4.320 0.000 0.000 0.218 19 A C 2.261 179.880 177.584 0.058 0.000 1.181 19 A CA 2.008 54.058 52.037 0.021 0.000 0.627 19 A CB -0.336 18.669 19.000 0.008 0.000 0.818 19 A HN 0.290 nan 8.150 nan 0.000 0.445 20 E N -0.052 120.199 120.200 0.086 0.000 2.077 20 E HA -0.147 4.203 4.350 0.000 0.000 0.193 20 E C 1.970 178.643 176.600 0.122 0.000 0.989 20 E CA 1.099 57.555 56.400 0.093 0.000 0.800 20 E CB -0.408 29.351 29.700 0.098 0.000 0.746 20 E HN 0.741 nan 8.360 nan 0.000 0.452 21 I N 1.052 121.719 120.570 0.162 0.000 2.208 21 I HA -0.285 3.885 4.170 0.000 0.000 0.245 21 I C 2.506 178.776 176.117 0.254 0.000 1.097 21 I CA 1.186 62.642 61.300 0.259 0.000 1.363 21 I CB -0.383 37.739 38.000 0.204 0.000 1.051 21 I HN -0.001 nan 8.210 nan 0.000 0.413 22 A N 0.870 123.765 122.820 0.126 0.000 1.883 22 A HA -0.249 4.071 4.320 0.000 0.000 0.217 22 A C 2.339 179.985 177.584 0.103 0.000 1.186 22 A CA 1.824 53.917 52.037 0.095 0.000 0.624 22 A CB -0.540 18.484 19.000 0.039 0.000 0.822 22 A HN 0.314 nan 8.150 nan 0.000 0.444 23 K N -0.541 119.902 120.400 0.071 0.000 2.020 23 K HA -0.237 4.083 4.320 0.000 0.000 0.212 23 K C 2.254 178.861 176.600 0.011 0.000 1.050 23 K CA 1.896 58.204 56.287 0.034 0.000 0.929 23 K CB -0.180 32.333 32.500 0.021 0.000 0.714 23 K HN 0.372 nan 8.250 nan 0.000 0.443 24 K N 0.832 121.239 120.400 0.011 0.000 2.009 24 K HA -0.133 4.187 4.320 0.000 0.000 0.210 24 K C 1.776 178.238 176.600 -0.231 0.000 1.049 24 K CA 1.645 57.849 56.287 -0.138 0.000 0.929 24 K CB -0.397 32.022 32.500 -0.136 0.000 0.714 24 K HN 0.042 nan 8.250 nan 0.000 0.440 25 F N 0.231 120.155 119.950 -0.044 0.000 2.325 25 F HA 0.044 4.571 4.527 0.000 0.000 0.299 25 F C 2.219 178.095 175.800 0.126 0.000 1.090 25 F CA 0.862 58.881 58.000 0.032 0.000 1.392 25 F CB -0.402 38.554 39.000 -0.073 0.000 1.053 25 F HN 0.149 nan 8.300 nan 0.000 0.521 26 A N 0.181 123.117 122.820 0.193 0.000 1.873 26 A HA -0.059 4.262 4.320 0.000 0.000 0.215 26 A C 2.413 180.012 177.584 0.024 0.000 1.186 26 A CA 1.531 53.637 52.037 0.114 0.000 0.616 26 A CB -1.285 17.752 19.000 0.061 0.000 0.823 26 A HN 0.275 nan 8.150 nan 0.000 0.442 27 A N -0.368 122.424 122.820 -0.046 0.000 1.986 27 A HA -0.153 4.167 4.320 0.000 0.000 0.220 27 A C 1.645 179.128 177.584 -0.168 0.000 1.171 27 A CA 1.672 53.641 52.037 -0.114 0.000 0.640 27 A CB -0.336 18.570 19.000 -0.156 0.000 0.811 27 A HN 0.465 nan 8.150 nan 0.000 0.451 28 E N -1.254 118.814 120.200 -0.220 0.000 2.445 28 E HA 0.228 4.579 4.350 0.000 0.000 0.189 28 E C 1.082 177.588 176.600 -0.156 0.000 1.069 28 E CA 0.602 56.846 56.400 -0.260 0.000 0.871 28 E CB -0.222 29.128 29.700 -0.583 0.000 0.991 28 E HN 0.810 nan 8.360 nan 0.000 0.481 29 G N 1.173 109.918 108.800 -0.092 0.000 2.141 29 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 29 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 29 G C -0.049 174.755 174.900 -0.160 0.000 0.982 29 G CA -0.283 44.742 45.100 -0.125 0.000 0.662 29 G HN 0.180 nan 8.290 nan 0.000 0.527 30 F N 1.264 121.248 119.950 0.056 0.000 2.375 30 F HA 0.537 5.064 4.527 0.000 0.000 0.333 30 F C 1.280 177.118 175.800 0.062 0.000 1.104 30 F CA -0.121 57.925 58.000 0.076 0.000 1.149 30 F CB 1.307 40.372 39.000 0.109 0.000 1.190 30 F HN -0.081 nan 8.300 nan 0.000 0.533 31 T N 3.273 117.992 114.554 0.275 0.000 2.752 31 T HA 0.282 4.632 4.350 0.000 0.000 0.295 31 T C -0.138 174.667 174.700 0.175 0.000 0.923 31 T CA -0.362 61.844 62.100 0.177 0.000 1.112 31 T CB 0.184 69.175 68.868 0.205 0.000 0.884 31 T HN 0.218 nan 8.240 nan 0.000 0.525 32 V N 5.348 125.310 119.914 0.081 0.000 2.432 32 V HA 0.324 4.444 4.120 0.000 0.000 0.275 32 V C -0.181 175.911 176.094 -0.003 0.000 1.043 32 V CA -0.629 61.709 62.300 0.064 0.000 0.925 32 V CB 0.307 32.158 31.823 0.047 0.000 0.985 32 V HN 0.702 nan 8.190 nan 0.000 0.466 33 F N 3.894 123.758 119.950 -0.143 0.000 2.371 33 F HA 0.634 5.162 4.527 0.000 0.000 0.363 33 F C 0.638 176.493 175.800 0.092 0.000 1.122 33 F CA -0.364 57.531 58.000 -0.175 0.000 1.129 33 F CB 1.131 39.818 39.000 -0.523 0.000 1.173 33 F HN 0.532 nan 8.300 nan 0.000 0.489 34 A N 2.867 125.818 122.820 0.219 0.000 2.304 34 A HA 0.830 5.150 4.320 0.000 0.000 0.323 34 A C -0.018 177.726 177.584 0.266 0.000 1.195 34 A CA -0.405 51.761 52.037 0.216 0.000 0.826 34 A CB 0.764 19.794 19.000 0.050 0.000 1.184 34 A HN 0.836 nan 8.150 nan 0.000 0.496 35 G N 1.509 110.343 108.800 0.057 0.000 2.643 35 G HA2 0.660 4.620 3.960 0.000 0.000 0.305 35 G HA3 0.660 4.620 3.960 0.000 0.000 0.305 35 G C -0.587 174.192 174.900 -0.201 0.000 1.387 35 G CA -0.776 44.208 45.100 -0.194 0.000 0.982 35 G HN 1.097 nan 8.290 nan 0.000 0.501 36 R N 0.737 121.153 120.500 -0.141 0.000 2.831 36 R HA 0.562 4.902 4.340 0.000 0.000 0.266 36 R C 0.683 176.925 176.300 -0.097 0.000 1.051 36 R CA -1.059 54.966 56.100 -0.126 0.000 0.943 36 R CB 1.617 31.857 30.300 -0.100 0.000 1.228 36 R HN 0.395 nan 8.270 nan 0.000 0.467 37 R N 0.484 120.936 120.500 -0.080 0.000 2.113 37 R HA -0.084 4.256 4.340 0.000 0.000 0.231 37 R C 0.290 176.567 176.300 -0.039 0.000 1.129 37 R CA 1.736 57.805 56.100 -0.053 0.000 0.915 37 R CB -0.408 29.868 30.300 -0.039 0.000 0.837 37 R HN 0.598 nan 8.270 nan 0.000 0.430 38 N N 0.395 119.072 118.700 -0.038 0.000 2.663 38 N HA -0.007 4.733 4.740 0.000 0.000 0.250 38 N C 0.344 175.834 175.510 -0.033 0.000 1.129 38 N CA -0.092 52.940 53.050 -0.030 0.000 0.995 38 N CB 1.159 39.629 38.487 -0.029 0.000 1.324 38 N HN 0.374 nan 8.380 nan 0.000 0.512 39 G N 2.041 110.826 108.800 -0.026 0.000 2.625 39 G HA2 -0.186 3.775 3.960 0.000 0.000 0.214 39 G HA3 -0.186 3.775 3.960 0.000 0.000 0.214 39 G C 1.156 176.043 174.900 -0.022 0.000 1.132 39 G CA 0.434 45.521 45.100 -0.022 0.000 0.782 39 G HN 0.550 nan 8.290 nan 0.000 0.538 40 E N 0.670 120.858 120.200 -0.021 0.000 2.152 40 E HA -0.007 4.343 4.350 0.000 0.000 0.192 40 E C 2.155 178.739 176.600 -0.027 0.000 0.983 40 E CA 0.691 57.078 56.400 -0.021 0.000 0.818 40 E CB -0.038 29.652 29.700 -0.016 0.000 0.758 40 E HN 0.320 nan 8.360 nan 0.000 0.467 41 K N 0.441 120.821 120.400 -0.032 0.000 2.574 41 K HA -0.007 4.313 4.320 0.000 0.000 0.193 41 K C 1.405 177.977 176.600 -0.046 0.000 1.035 41 K CA 0.444 56.707 56.287 -0.040 0.000 0.982 41 K CB 0.042 32.512 32.500 -0.049 0.000 0.795 41 K HN 0.176 nan 8.250 nan 0.000 0.491 42 L N 0.036 121.234 121.223 -0.042 0.000 2.492 42 L HA 0.008 4.348 4.340 0.000 0.000 0.223 42 L C 2.291 179.139 176.870 -0.036 0.000 1.132 42 L CA 0.015 54.830 54.840 -0.042 0.000 0.850 42 L CB -0.259 41.777 42.059 -0.038 0.000 0.966 42 L HN 0.151 nan 8.230 nan 0.000 0.454 43 A N 1.059 123.860 122.820 -0.032 0.000 1.908 43 A HA -0.126 4.195 4.320 0.000 0.000 0.218 43 A C -0.072 177.497 177.584 -0.024 0.000 1.181 43 A CA 1.451 53.471 52.037 -0.029 0.000 0.627 43 A CB -1.579 17.407 19.000 -0.024 0.000 0.818 43 A HN 0.265 nan 8.150 nan 0.000 0.445 44 P HA -0.171 nan 4.420 nan 0.000 0.215 44 P C 1.693 178.985 177.300 -0.014 0.000 1.157 44 P CA 1.057 64.149 63.100 -0.015 0.000 0.874 44 P CB -0.109 31.583 31.700 -0.012 0.000 0.790 45 L N -0.562 120.650 121.223 -0.018 0.000 2.017 45 L HA -0.146 4.194 4.340 0.000 0.000 0.208 45 L C 2.174 179.032 176.870 -0.020 0.000 1.073 45 L CA 1.811 56.642 54.840 -0.016 0.000 0.745 45 L CB -1.142 40.904 42.059 -0.021 0.000 0.894 45 L HN -0.204 nan 8.230 nan 0.000 0.432 46 V N 0.205 120.101 119.914 -0.030 0.000 2.287 46 V HA -0.340 3.780 4.120 0.000 0.000 0.248 46 V C 2.812 178.887 176.094 -0.031 0.000 1.053 46 V CA 1.806 64.083 62.300 -0.038 0.000 1.027 46 V CB -1.551 30.243 31.823 -0.049 0.000 0.646 46 V HN 0.631 nan 8.190 nan 0.000 0.447 47 A N -0.567 122.239 122.820 -0.024 0.000 1.877 47 A HA -0.281 4.039 4.320 0.000 0.000 0.216 47 A C 2.319 179.894 177.584 -0.016 0.000 1.186 47 A CA 2.042 54.068 52.037 -0.020 0.000 0.620 47 A CB -0.540 18.450 19.000 -0.016 0.000 0.822 47 A HN 0.626 nan 8.150 nan 0.000 0.443 48 E N -0.328 119.864 120.200 -0.013 0.000 2.077 48 E HA -0.162 4.189 4.350 0.000 0.000 0.193 48 E C 1.913 178.506 176.600 -0.012 0.000 0.989 48 E CA 1.256 57.651 56.400 -0.009 0.000 0.800 48 E CB -0.193 29.505 29.700 -0.003 0.000 0.746 48 E HN 0.665 nan 8.360 nan 0.000 0.452 49 I N 0.869 121.430 120.570 -0.014 0.000 2.315 49 I HA -0.219 3.951 4.170 0.000 0.000 0.248 49 I C 2.197 178.303 176.117 -0.018 0.000 1.117 49 I CA 1.135 62.426 61.300 -0.015 0.000 1.404 49 I CB -0.156 37.836 38.000 -0.014 0.000 1.071 49 I HN 0.152 nan 8.210 nan 0.000 0.419 50 E N 0.736 120.923 120.200 -0.022 0.000 2.158 50 E HA -0.090 4.260 4.350 0.000 0.000 0.191 50 E C 2.275 178.864 176.600 -0.018 0.000 0.982 50 E CA 0.936 57.323 56.400 -0.022 0.000 0.823 50 E CB -0.035 29.649 29.700 -0.027 0.000 0.766 50 E HN 0.457 nan 8.360 nan 0.000 0.468 51 A N 1.380 124.190 122.820 -0.016 0.000 2.015 51 A HA 0.007 4.327 4.320 0.000 0.000 0.219 51 A C 2.256 179.832 177.584 -0.015 0.000 1.163 51 A CA 1.299 53.328 52.037 -0.014 0.000 0.646 51 A CB -0.238 18.754 19.000 -0.013 0.000 0.806 51 A HN 0.238 nan 8.150 nan 0.000 0.448 52 A N -1.800 121.010 122.820 -0.016 0.000 2.238 52 A HA 0.409 4.730 4.320 0.000 0.000 0.208 52 A C 1.727 179.299 177.584 -0.020 0.000 1.177 52 A CA 1.195 53.220 52.037 -0.019 0.000 0.804 52 A CB -0.814 18.173 19.000 -0.022 0.000 0.823 52 A HN 1.812 nan 8.150 nan 0.000 0.482 53 G N -2.214 106.575 108.800 -0.018 0.000 2.141 53 G HA2 -0.003 3.957 3.960 0.000 0.000 0.231 53 G HA3 -0.003 3.957 3.960 0.000 0.000 0.231 53 G C 0.593 175.484 174.900 -0.015 0.000 0.984 53 G CA 0.197 45.287 45.100 -0.016 0.000 0.660 53 G HN 1.358 nan 8.290 nan 0.000 0.525 54 G N -0.676 108.115 108.800 -0.015 0.000 2.462 54 G HA2 0.654 4.615 3.960 0.000 0.000 0.319 54 G HA3 0.654 4.615 3.960 0.000 0.000 0.319 54 G C -0.124 174.771 174.900 -0.008 0.000 1.171 54 G CA -0.929 44.166 45.100 -0.008 0.000 0.920 54 G HN 0.411 nan 8.290 nan 0.000 0.499 55 R N -0.070 120.431 120.500 0.002 0.000 2.338 55 R HA 0.557 4.897 4.340 0.000 0.000 0.317 55 R C -1.002 175.269 176.300 -0.049 0.000 0.968 55 R CA -0.530 55.561 56.100 -0.015 0.000 0.849 55 R CB 1.994 32.307 30.300 0.021 0.000 1.128 55 R HN 0.461 nan 8.270 nan 0.000 0.448 56 I N 1.925 122.427 120.570 -0.113 0.000 2.607 56 I HA 0.293 4.464 4.170 0.000 0.000 0.290 56 I C -1.399 174.533 176.117 -0.309 0.000 1.129 56 I CA -0.990 60.205 61.300 -0.174 0.000 1.042 56 I CB 2.206 40.145 38.000 -0.100 0.000 1.242 56 I HN 0.287 nan 8.210 nan 0.000 0.421 57 V N 7.399 126.986 119.914 -0.545 0.000 2.334 57 V HA 0.640 4.760 4.120 0.000 0.000 0.281 57 V C 0.445 176.276 176.094 -0.438 0.000 1.016 57 V CA -0.474 61.417 62.300 -0.682 0.000 0.832 57 V CB 1.093 32.035 31.823 -1.468 0.000 0.999 57 V HN 0.787 nan 8.190 nan 0.000 0.439 58 A N 6.249 128.936 122.820 -0.222 0.000 2.309 58 A HA 0.860 5.180 4.320 0.000 0.000 0.298 58 A C 0.079 177.651 177.584 -0.020 0.000 1.165 58 A CA -0.480 51.507 52.037 -0.082 0.000 0.821 58 A CB 0.592 19.553 19.000 -0.063 0.000 1.102 58 A HN 0.848 nan 8.150 nan 0.000 0.500 59 R N 1.216 121.769 120.500 0.089 0.000 2.725 59 R HA 0.490 4.830 4.340 0.000 0.000 0.277 59 R C -0.737 175.609 176.300 0.077 0.000 0.987 59 R CA -0.575 55.603 56.100 0.130 0.000 0.901 59 R CB 2.317 32.804 30.300 0.312 0.000 1.207 59 R HN 0.706 nan 8.270 nan 0.000 0.463 60 S N 1.711 117.439 115.700 0.045 0.000 2.565 60 S HA 0.398 4.868 4.470 0.000 0.000 0.276 60 S C -0.827 173.770 174.600 -0.005 0.000 1.326 60 S CA -0.252 57.952 58.200 0.006 0.000 1.045 60 S CB 0.568 63.772 63.200 0.007 0.000 0.918 60 S HN 0.372 nan 8.310 nan 0.000 0.505 61 L N 3.304 124.488 121.223 -0.064 0.000 2.614 61 L HA 0.431 4.771 4.340 0.000 0.000 0.264 61 L C -1.764 175.049 176.870 -0.095 0.000 0.940 61 L CA -0.361 54.413 54.840 -0.110 0.000 0.903 61 L CB 1.952 43.826 42.059 -0.309 0.000 1.306 61 L HN 0.481 nan 8.230 nan 0.000 0.410 62 D N 3.819 124.192 120.400 -0.045 0.000 2.359 62 D HA 0.498 5.138 4.640 0.000 0.000 0.230 62 D C 0.779 177.072 176.300 -0.011 0.000 1.118 62 D CA 0.416 54.405 54.000 -0.019 0.000 0.844 62 D CB 2.234 43.043 40.800 0.015 0.000 1.059 62 D HN 0.740 nan 8.370 nan 0.000 0.493 63 A N 4.948 127.760 122.820 -0.015 0.000 2.066 63 A HA -0.087 4.233 4.320 0.000 0.000 0.218 63 A C 2.009 179.637 177.584 0.073 0.000 1.157 63 A CA 0.633 52.676 52.037 0.010 0.000 0.670 63 A CB -0.111 18.914 19.000 0.042 0.000 0.804 63 A HN 0.632 nan 8.150 nan 0.000 0.453 64 R N 0.014 120.584 120.500 0.117 0.000 2.152 64 R HA -0.080 4.260 4.340 0.000 0.000 0.232 64 R C 0.387 176.861 176.300 0.289 0.000 1.117 64 R CA 0.799 57.032 56.100 0.222 0.000 0.981 64 R CB -0.266 30.136 30.300 0.170 0.000 0.870 64 R HN 0.422 nan 8.270 nan 0.000 0.451 65 N N 1.981 120.783 118.700 0.171 0.000 2.415 65 N HA -0.062 4.678 4.740 0.000 0.000 0.246 65 N C 0.902 176.493 175.510 0.135 0.000 1.078 65 N CA 0.071 53.223 53.050 0.169 0.000 0.942 65 N CB 0.937 39.485 38.487 0.101 0.000 1.140 65 N HN 0.205 nan 8.380 nan 0.000 0.501 66 E N 2.919 123.246 120.200 0.212 0.000 2.204 66 E HA -0.203 4.147 4.350 0.000 0.000 0.195 66 E C -0.087 176.539 176.600 0.043 0.000 0.990 66 E CA 1.172 57.617 56.400 0.075 0.000 0.821 66 E CB 0.064 29.865 29.700 0.168 0.000 0.750 66 E HN 0.487 nan 8.360 nan 0.000 0.477 67 D N 1.632 122.082 120.400 0.082 0.000 2.103 67 D HA -0.098 4.542 4.640 0.000 0.000 0.199 67 D C 1.904 178.234 176.300 0.051 0.000 0.978 67 D CA 1.110 55.147 54.000 0.060 0.000 0.829 67 D CB -0.242 40.599 40.800 0.069 0.000 0.981 67 D HN 0.407 nan 8.370 nan 0.000 0.464 68 E N 0.409 120.642 120.200 0.056 0.000 2.077 68 E HA -0.107 4.243 4.350 0.000 0.000 0.193 68 E C 2.278 178.920 176.600 0.070 0.000 0.989 68 E CA 0.564 57.001 56.400 0.061 0.000 0.800 68 E CB 0.090 29.817 29.700 0.045 0.000 0.746 68 E HN 0.061 nan 8.360 nan 0.000 0.452 69 V N 1.308 121.236 119.914 0.024 0.000 2.295 69 V HA -0.269 3.851 4.120 0.000 0.000 0.246 69 V C 2.348 178.472 176.094 0.050 0.000 1.049 69 V CA 2.260 64.567 62.300 0.012 0.000 1.024 69 V CB -0.783 30.996 31.823 -0.073 0.000 0.648 69 V HN 0.350 nan 8.190 nan 0.000 0.447 70 T N 0.467 115.021 114.554 -0.002 0.000 2.720 70 T HA -0.199 4.151 4.350 0.000 0.000 0.268 70 T C 2.037 176.744 174.700 0.012 0.000 1.037 70 T CA 1.683 63.772 62.100 -0.018 0.000 1.144 70 T CB -0.488 68.360 68.868 -0.033 0.000 0.864 70 T HN 0.575 nan 8.240 nan 0.000 0.444 71 A N 1.027 123.874 122.820 0.046 0.000 1.902 71 A HA -0.003 4.318 4.320 0.000 0.000 0.217 71 A C 2.021 179.649 177.584 0.073 0.000 1.181 71 A CA 1.312 53.380 52.037 0.052 0.000 0.623 71 A CB -1.011 18.031 19.000 0.069 0.000 0.818 71 A HN 0.465 nan 8.150 nan 0.000 0.443 72 F N 0.636 120.570 119.950 -0.027 0.000 2.069 72 F HA -0.187 4.340 4.527 0.000 0.000 0.298 72 F C 1.937 177.673 175.800 -0.107 0.000 1.113 72 F CA 2.007 59.996 58.000 -0.018 0.000 1.214 72 F CB -0.255 38.743 39.000 -0.003 0.000 0.978 72 F HN 0.145 nan 8.300 nan 0.000 0.474 73 L N -0.046 121.177 121.223 0.000 0.000 2.072 73 L HA -0.215 4.126 4.340 0.000 0.000 0.205 73 L C 2.247 178.975 176.870 -0.237 0.000 1.079 73 L CA 1.041 55.785 54.840 -0.161 0.000 0.752 73 L CB -0.857 41.169 42.059 -0.056 0.000 0.906 73 L HN 0.159 nan 8.230 nan 0.000 0.436 74 N N 0.435 119.043 118.700 -0.152 0.000 2.166 74 N HA -0.158 4.582 4.740 0.000 0.000 0.186 74 N C 1.859 177.254 175.510 -0.192 0.000 1.019 74 N CA 1.552 54.518 53.050 -0.140 0.000 0.856 74 N CB -0.227 38.213 38.487 -0.078 0.000 0.993 74 N HN 0.319 nan 8.380 nan 0.000 0.426 75 A N 1.022 123.700 122.820 -0.237 0.000 1.873 75 A HA 0.042 4.362 4.320 0.000 0.000 0.215 75 A C 2.399 179.636 177.584 -0.577 0.000 1.186 75 A CA 1.896 53.784 52.037 -0.249 0.000 0.616 75 A CB -0.923 18.007 19.000 -0.117 0.000 0.823 75 A HN 0.301 nan 8.150 nan 0.000 0.442 76 A N 0.012 122.138 122.820 -1.156 0.000 1.892 76 A HA -0.276 4.044 4.320 0.000 0.000 0.218 76 A C 1.857 179.035 177.584 -0.678 0.000 1.188 76 A CA 2.378 53.396 52.037 -1.698 0.000 0.631 76 A CB -0.880 17.269 19.000 -1.418 0.000 0.822 76 A HN 0.547 nan 8.150 nan 0.000 0.447 77 D N -0.826 119.338 120.400 -0.393 0.000 2.219 77 D HA 0.068 4.708 4.640 0.000 0.000 0.205 77 D C 1.885 178.142 176.300 -0.073 0.000 0.970 77 D CA 1.205 55.114 54.000 -0.150 0.000 0.851 77 D CB -0.117 40.641 40.800 -0.070 0.000 0.943 77 D HN 0.369 nan 8.370 nan 0.000 0.488 78 A N -1.036 121.724 122.820 -0.100 0.000 1.970 78 A HA -0.109 4.211 4.320 0.000 0.000 0.216 78 A C 1.990 179.583 177.584 0.015 0.000 1.170 78 A CA 1.494 53.513 52.037 -0.029 0.000 0.645 78 A CB -0.805 18.180 19.000 -0.025 0.000 0.816 78 A HN 0.426 nan 8.150 nan 0.000 0.447 79 H N -0.454 118.577 119.070 -0.064 0.000 2.326 79 H HA 0.339 4.895 4.556 0.000 0.000 0.301 79 H C 0.602 175.942 175.328 0.019 0.000 1.081 79 H CA 1.446 57.514 56.048 0.034 0.000 1.334 79 H CB -0.035 29.844 29.762 0.195 0.000 1.385 79 H HN 0.556 nan 8.280 nan 0.000 0.504 80 A N -0.900 121.975 122.820 0.093 0.000 2.605 80 A HA 0.420 4.741 4.320 0.000 0.000 0.294 80 A C -2.775 174.792 177.584 -0.028 0.000 1.062 80 A CA -1.458 50.591 52.037 0.021 0.000 0.682 80 A CB 0.783 19.839 19.000 0.092 0.000 1.278 80 A HN 0.045 nan 8.150 nan 0.000 0.410 81 P HA 0.144 nan 4.420 nan 0.000 0.260 81 P C -0.412 176.786 177.300 -0.170 0.000 1.172 81 P CA 0.242 63.150 63.100 -0.320 0.000 0.760 81 P CB 0.203 31.493 31.700 -0.684 0.000 0.773 82 L N 4.384 125.560 121.223 -0.078 0.000 2.369 82 L HA 0.080 4.420 4.340 0.000 0.000 0.279 82 L C 1.018 177.853 176.870 -0.058 0.000 1.108 82 L CA 0.937 55.727 54.840 -0.082 0.000 0.852 82 L CB -0.166 41.832 42.059 -0.102 0.000 1.169 82 L HN 0.409 nan 8.230 nan 0.000 0.452 83 E N 3.324 123.474 120.200 -0.083 0.000 2.399 83 E HA 0.199 4.550 4.350 0.000 0.000 0.205 83 E C -0.681 175.811 176.600 -0.180 0.000 0.906 83 E CA 0.171 56.543 56.400 -0.047 0.000 0.998 83 E CB 0.981 30.752 29.700 0.118 0.000 1.002 83 E HN 0.430 nan 8.360 nan 0.000 0.501 84 V N 1.278 120.978 119.914 -0.357 0.000 2.686 84 V HA 0.303 4.423 4.120 0.000 0.000 0.306 84 V C -0.498 175.267 176.094 -0.549 0.000 1.065 84 V CA -0.772 61.190 62.300 -0.564 0.000 0.894 84 V CB 2.040 33.372 31.823 -0.818 0.000 1.004 84 V HN -0.048 nan 8.190 nan 0.000 0.424 85 T N 5.516 119.735 114.554 -0.558 0.000 2.807 85 T HA 0.739 5.089 4.350 0.000 0.000 0.279 85 T C -0.589 173.788 174.700 -0.538 0.000 0.993 85 T CA -0.178 61.647 62.100 -0.458 0.000 0.970 85 T CB 1.283 69.951 68.868 -0.334 0.000 0.950 85 T HN 0.386 nan 8.240 nan 0.000 0.441 86 I N 3.440 123.738 120.570 -0.454 0.000 2.382 86 I HA 0.384 4.554 4.170 0.000 0.000 0.286 86 I C -0.683 175.293 176.117 -0.236 0.000 1.002 86 I CA -0.629 60.407 61.300 -0.440 0.000 1.135 86 I CB 1.008 38.655 38.000 -0.587 0.000 1.288 86 I HN 0.546 nan 8.210 nan 0.000 0.448 87 F N 6.838 126.596 119.950 -0.320 0.000 2.404 87 F HA 0.455 4.982 4.527 0.000 0.000 0.358 87 F C 0.335 176.124 175.800 -0.018 0.000 1.120 87 F CA -0.241 57.673 58.000 -0.144 0.000 1.144 87 F CB 0.554 39.516 39.000 -0.063 0.000 1.133 87 F HN 0.483 nan 8.300 nan 0.000 0.495 88 N N 5.315 123.644 118.700 -0.619 0.000 2.703 88 N HA 0.255 4.995 4.740 0.000 0.000 0.283 88 N C -2.125 173.100 175.510 -0.475 0.000 1.851 88 N CA -0.187 52.641 53.050 -0.370 0.000 0.826 88 N CB 0.695 39.080 38.487 -0.170 0.000 1.239 88 N HN 0.250 nan 8.380 nan 0.000 0.495 89 V N 0.954 120.424 119.914 -0.741 0.000 2.304 89 V HA 0.691 4.812 4.120 0.000 0.000 0.278 89 V C 1.080 177.098 176.094 -0.126 0.000 1.018 89 V CA -0.698 61.328 62.300 -0.457 0.000 0.814 89 V CB 0.976 32.471 31.823 -0.548 0.000 1.021 89 V HN 0.429 nan 8.190 nan 0.000 0.440 90 G N 3.045 111.830 108.800 -0.025 0.000 2.543 90 G HA2 0.659 4.619 3.960 0.000 0.000 0.290 90 G HA3 0.659 4.619 3.960 0.000 0.000 0.290 90 G C 0.106 175.080 174.900 0.123 0.000 1.310 90 G CA 0.024 45.194 45.100 0.117 0.000 1.025 90 G HN 1.351 nan 8.290 nan 0.000 0.502 91 A N -0.232 122.659 122.820 0.119 0.000 2.822 91 A HA 0.211 4.531 4.320 0.000 0.000 0.208 91 A C 0.034 177.349 177.584 -0.448 0.000 1.653 91 A CA -0.548 51.486 52.037 -0.005 0.000 1.521 91 A CB -0.756 18.358 19.000 0.189 0.000 1.031 91 A HN 0.506 nan 8.150 nan 0.000 0.756 92 N N 1.652 119.908 118.700 -0.740 0.000 2.423 92 N HA 0.266 5.007 4.740 0.000 0.000 0.275 92 N C -0.040 175.161 175.510 -0.515 0.000 1.283 92 N CA 1.289 53.643 53.050 -1.159 0.000 0.932 92 N CB 0.630 38.760 38.487 -0.595 0.000 1.185 92 N HN 0.935 nan 8.380 nan 0.000 0.483 93 V N 1.369 121.051 119.914 -0.386 0.000 2.962 93 V HA 0.630 4.750 4.120 0.000 0.000 0.313 93 V C -0.387 175.638 176.094 -0.116 0.000 1.099 93 V CA -1.191 61.015 62.300 -0.156 0.000 0.971 93 V CB 2.233 34.078 31.823 0.035 0.000 1.028 93 V HN 0.552 nan 8.190 nan 0.000 0.430 94 N N 1.910 120.327 118.700 -0.472 0.000 2.410 94 N HA 0.628 5.368 4.740 0.000 0.000 0.287 94 N C -2.240 172.786 175.510 -0.807 0.000 1.044 94 N CA -0.169 52.519 53.050 -0.605 0.000 0.881 94 N CB 1.886 39.941 38.487 -0.720 0.000 1.405 94 N HN 0.693 nan 8.380 nan 0.000 0.490 95 F N 2.409 122.288 119.950 -0.117 0.000 2.574 95 F HA 0.450 4.977 4.527 0.000 0.000 0.313 95 F C -1.975 173.789 175.800 -0.061 0.000 1.130 95 F CA -1.573 56.390 58.000 -0.062 0.000 0.936 95 F CB 1.911 40.909 39.000 -0.003 0.000 1.219 95 F HN 0.289 nan 8.300 nan 0.000 0.445 96 P HA -0.015 nan 4.420 nan 0.000 0.267 96 P C 1.064 178.416 177.300 0.087 0.000 1.201 96 P CA 0.115 63.254 63.100 0.064 0.000 0.775 96 P CB 0.757 32.485 31.700 0.047 0.000 0.854 97 I N 2.383 122.983 120.570 0.051 0.000 2.264 97 I HA -0.213 3.957 4.170 0.000 0.000 0.248 97 I C 1.696 177.819 176.117 0.010 0.000 1.111 97 I CA 1.659 62.981 61.300 0.036 0.000 1.382 97 I CB -0.542 37.465 38.000 0.012 0.000 1.060 97 I HN 0.309 nan 8.210 nan 0.000 0.418 98 L N -0.394 120.834 121.223 0.007 0.000 2.217 98 L HA -0.085 4.255 4.340 0.000 0.000 0.211 98 L C 1.631 178.492 176.870 -0.015 0.000 1.107 98 L CA 0.948 55.782 54.840 -0.011 0.000 0.783 98 L CB -0.518 41.536 42.059 -0.008 0.000 0.919 98 L HN 0.249 nan 8.230 nan 0.000 0.442 99 E N -0.828 119.379 120.200 0.013 0.000 2.444 99 E HA 0.048 4.398 4.350 0.000 0.000 0.191 99 E C -0.118 176.420 176.600 -0.103 0.000 1.041 99 E CA -0.130 56.266 56.400 -0.007 0.000 0.883 99 E CB 0.379 30.134 29.700 0.092 0.000 1.024 99 E HN 0.174 nan 8.360 nan 0.000 0.470 100 T N 2.076 116.598 114.554 -0.053 0.000 2.811 100 T HA 0.112 4.463 4.350 0.000 0.000 0.309 100 T C 0.297 174.932 174.700 -0.108 0.000 1.005 100 T CA -0.469 61.583 62.100 -0.080 0.000 0.955 100 T CB 0.712 69.640 68.868 0.099 0.000 0.970 100 T HN 0.155 nan 8.240 nan 0.000 0.496 101 T N 0.675 115.117 114.554 -0.187 0.000 2.868 101 T HA 0.170 4.521 4.350 0.000 0.000 0.292 101 T C 0.970 175.650 174.700 -0.033 0.000 1.028 101 T CA -0.758 61.271 62.100 -0.119 0.000 1.059 101 T CB 0.775 69.554 68.868 -0.147 0.000 0.991 101 T HN 0.252 nan 8.240 nan 0.000 0.531 102 D N 0.160 120.543 120.400 -0.029 0.000 2.133 102 D HA -0.123 4.517 4.640 0.000 0.000 0.195 102 D C 2.094 178.435 176.300 0.068 0.000 0.997 102 D CA 1.288 55.295 54.000 0.013 0.000 0.840 102 D CB -0.263 40.527 40.800 -0.018 0.000 0.947 102 D HN 0.652 nan 8.370 nan 0.000 0.452 103 R N 0.510 121.027 120.500 0.029 0.000 2.083 103 R HA -0.116 4.225 4.340 0.000 0.000 0.237 103 R C 2.099 178.442 176.300 0.072 0.000 1.137 103 R CA 1.067 57.191 56.100 0.040 0.000 0.951 103 R CB -0.302 30.002 30.300 0.006 0.000 0.851 103 R HN 0.069 nan 8.270 nan 0.000 0.434 104 V N 0.610 120.553 119.914 0.048 0.000 2.307 104 V HA -0.226 3.894 4.120 0.000 0.000 0.245 104 V C 2.037 178.240 176.094 0.182 0.000 1.045 104 V CA 1.820 64.169 62.300 0.082 0.000 1.024 104 V CB -0.634 31.164 31.823 -0.043 0.000 0.651 104 V HN 0.292 nan 8.190 nan 0.000 0.449 105 F N 1.240 121.227 119.950 0.062 0.000 2.095 105 F HA -0.222 4.305 4.527 0.000 0.000 0.298 105 F C 2.627 178.514 175.800 0.144 0.000 1.104 105 F CA 2.319 60.379 58.000 0.100 0.000 1.232 105 F CB -0.194 38.830 39.000 0.039 0.000 0.987 105 F HN -0.004 nan 8.300 nan 0.000 0.475 106 R N 0.797 121.451 120.500 0.256 0.000 2.075 106 R HA -0.157 4.183 4.340 0.000 0.000 0.232 106 R C 2.356 178.795 176.300 0.232 0.000 1.126 106 R CA 1.878 58.106 56.100 0.214 0.000 0.963 106 R CB -0.542 29.851 30.300 0.155 0.000 0.858 106 R HN 0.249 nan 8.270 nan 0.000 0.435 107 K N -0.223 120.279 120.400 0.171 0.000 2.026 107 K HA -0.095 4.225 4.320 0.000 0.000 0.208 107 K C 1.809 178.508 176.600 0.165 0.000 1.048 107 K CA 1.685 58.064 56.287 0.153 0.000 0.929 107 K CB -0.031 32.541 32.500 0.119 0.000 0.713 107 K HN 0.123 nan 8.250 nan 0.000 0.439 108 V N 0.249 120.260 119.914 0.161 0.000 2.343 108 V HA -0.235 3.886 4.120 0.000 0.000 0.247 108 V C 1.934 178.137 176.094 0.181 0.000 1.051 108 V CA 1.942 64.349 62.300 0.177 0.000 1.036 108 V CB -0.597 31.344 31.823 0.196 0.000 0.654 108 V HN 0.558 nan 8.190 nan 0.000 0.451 109 W N 1.286 122.557 121.300 -0.048 0.000 2.338 109 W HA -0.185 4.475 4.660 0.000 0.000 0.304 109 W C 2.345 178.945 176.519 0.136 0.000 1.212 109 W CA 2.054 59.387 57.345 -0.019 0.000 1.264 109 W CB -0.118 29.271 29.460 -0.118 0.000 1.142 109 W HN 0.290 nan 8.180 nan 0.000 0.512 110 E N -0.464 119.805 120.200 0.116 0.000 2.106 110 E HA -0.243 4.107 4.350 0.000 0.000 0.192 110 E C 2.274 178.934 176.600 0.099 0.000 0.984 110 E CA 1.717 58.127 56.400 0.017 0.000 0.806 110 E CB -0.433 29.348 29.700 0.134 0.000 0.750 110 E HN 0.377 nan 8.360 nan 0.000 0.458 111 M N -0.245 119.428 119.600 0.121 0.000 2.123 111 M HA -0.061 4.419 4.480 0.000 0.000 0.263 111 M C 2.219 178.642 176.300 0.206 0.000 1.069 111 M CA 1.406 56.794 55.300 0.147 0.000 1.133 111 M CB 0.096 32.776 32.600 0.134 0.000 1.356 111 M HN 0.093 nan 8.290 nan 0.000 0.415 112 A N -2.243 120.687 122.820 0.182 0.000 2.197 112 A HA 0.010 4.331 4.320 0.000 0.000 0.210 112 A C 1.857 179.548 177.584 0.178 0.000 1.180 112 A CA 0.272 52.465 52.037 0.260 0.000 0.846 112 A CB -0.267 18.887 19.000 0.256 0.000 0.884 112 A HN 0.612 nan 8.150 nan 0.000 0.487 113 C N -2.335 116.938 119.300 -0.047 0.000 2.605 113 C HA 0.188 4.648 4.460 0.000 0.000 0.364 113 C C 2.156 176.951 174.990 -0.323 0.000 1.656 113 C CA 0.775 59.684 59.018 -0.182 0.000 2.400 113 C CB -1.043 26.613 27.740 -0.140 0.000 2.132 113 C HN 0.732 nan 8.230 nan 0.000 0.668 114 W N 2.425 123.189 121.300 -0.893 0.000 2.302 114 W HA -0.164 4.496 4.660 0.000 0.000 0.320 114 W C 2.076 178.411 176.519 -0.306 0.000 1.241 114 W CA 2.331 59.204 57.345 -0.787 0.000 1.264 114 W CB -0.794 27.871 29.460 -1.325 0.000 1.154 114 W HN 0.505 nan 8.180 nan 0.000 0.483 115 A N 1.110 123.707 122.820 -0.371 0.000 1.978 115 A HA -0.106 4.214 4.320 0.000 0.000 0.220 115 A C 2.255 179.492 177.584 -0.579 0.000 1.170 115 A CA 2.331 54.164 52.037 -0.339 0.000 0.636 115 A CB -1.557 17.513 19.000 0.117 0.000 0.810 115 A HN 0.450 nan 8.150 nan 0.000 0.448 116 G N -1.484 106.789 108.800 -0.878 0.000 2.408 116 G HA2 -0.072 3.888 3.960 0.000 0.000 0.215 116 G HA3 -0.072 3.888 3.960 0.000 0.000 0.215 116 G C 1.397 175.975 174.900 -0.536 0.000 1.156 116 G CA 0.923 45.194 45.100 -1.382 0.000 0.793 116 G HN 0.509 nan 8.290 nan 0.000 0.535 117 F N 1.815 121.442 119.950 -0.538 0.000 2.091 117 F HA -0.146 4.382 4.527 0.000 0.000 0.299 117 F C 2.537 178.101 175.800 -0.392 0.000 1.103 117 F CA 1.718 59.486 58.000 -0.388 0.000 1.228 117 F CB -0.492 38.310 39.000 -0.330 0.000 0.984 117 F HN 0.005 nan 8.300 nan 0.000 0.477 118 V N -0.035 119.332 119.914 -0.910 0.000 2.307 118 V HA -0.270 3.850 4.120 0.000 0.000 0.245 118 V C 2.503 178.258 176.094 -0.565 0.000 1.045 118 V CA 2.050 63.805 62.300 -0.909 0.000 1.024 118 V CB -1.096 30.222 31.823 -0.841 0.000 0.651 118 V HN 0.415 nan 8.190 nan 0.000 0.449 119 S N 0.768 116.209 115.700 -0.431 0.000 2.383 119 S HA -0.166 4.304 4.470 0.000 0.000 0.229 119 S C 2.033 176.491 174.600 -0.238 0.000 1.030 119 S CA 1.503 59.547 58.200 -0.260 0.000 1.002 119 S CB -0.731 62.365 63.200 -0.174 0.000 0.829 119 S HN 0.702 nan 8.310 nan 0.000 0.467 120 G N 1.472 110.148 108.800 -0.207 0.000 2.394 120 G HA2 -0.174 3.786 3.960 0.000 0.000 0.214 120 G HA3 -0.174 3.786 3.960 0.000 0.000 0.214 120 G C 1.331 176.130 174.900 -0.169 0.000 1.176 120 G CA 0.571 45.634 45.100 -0.062 0.000 0.786 120 G HN 0.428 nan 8.290 nan 0.000 0.533 121 R N 0.238 120.530 120.500 -0.346 0.000 2.083 121 R HA -0.086 4.254 4.340 0.000 0.000 0.237 121 R C 2.367 178.519 176.300 -0.246 0.000 1.137 121 R CA 1.624 57.518 56.100 -0.343 0.000 0.951 121 R CB -0.152 29.775 30.300 -0.622 0.000 0.851 121 R HN 0.203 nan 8.270 nan 0.000 0.434 122 E N 0.211 120.250 120.200 -0.268 0.000 2.107 122 E HA -0.070 4.280 4.350 0.000 0.000 0.191 122 E C 2.078 178.587 176.600 -0.152 0.000 0.982 122 E CA 1.070 57.356 56.400 -0.191 0.000 0.809 122 E CB -0.151 29.439 29.700 -0.183 0.000 0.756 122 E HN 0.282 nan 8.360 nan 0.000 0.459 123 S N 1.288 116.893 115.700 -0.159 0.000 2.359 123 S HA -0.166 4.304 4.470 0.000 0.000 0.224 123 S C 2.125 176.654 174.600 -0.119 0.000 1.035 123 S CA 1.217 59.330 58.200 -0.145 0.000 1.018 123 S CB -0.260 62.833 63.200 -0.178 0.000 0.876 123 S HN 0.417 nan 8.310 nan 0.000 0.448 124 A N 1.917 124.671 122.820 -0.110 0.000 1.908 124 A HA -0.181 4.139 4.320 0.000 0.000 0.218 124 A C 2.089 179.629 177.584 -0.074 0.000 1.181 124 A CA 1.836 53.828 52.037 -0.074 0.000 0.627 124 A CB -0.641 18.326 19.000 -0.055 0.000 0.818 124 A HN 0.466 nan 8.150 nan 0.000 0.445 125 R N -0.316 120.129 120.500 -0.091 0.000 2.080 125 R HA -0.127 4.213 4.340 0.000 0.000 0.236 125 R C 1.996 178.231 176.300 -0.109 0.000 1.137 125 R CA 1.908 57.953 56.100 -0.091 0.000 0.943 125 R CB -0.456 29.787 30.300 -0.095 0.000 0.846 125 R HN 0.519 nan 8.270 nan 0.000 0.431 126 L N -0.058 121.097 121.223 -0.115 0.000 2.093 126 L HA -0.144 4.196 4.340 0.000 0.000 0.208 126 L C 2.633 179.417 176.870 -0.142 0.000 1.085 126 L CA 1.285 56.043 54.840 -0.138 0.000 0.755 126 L CB -0.239 41.762 42.059 -0.097 0.000 0.904 126 L HN 0.292 nan 8.230 nan 0.000 0.435 127 M N -0.881 118.686 119.600 -0.056 0.000 2.236 127 M HA -0.133 4.347 4.480 0.000 0.000 0.266 127 M C 2.196 178.497 176.300 0.003 0.000 1.070 127 M CA 1.495 56.810 55.300 0.025 0.000 1.137 127 M CB -0.165 32.436 32.600 0.002 0.000 1.378 127 M HN 0.166 nan 8.290 nan 0.000 0.426 128 L N -0.212 120.989 121.223 -0.037 0.000 2.201 128 L HA -0.128 4.212 4.340 0.000 0.000 0.212 128 L C 2.705 179.543 176.870 -0.052 0.000 1.105 128 L CA 0.827 55.653 54.840 -0.023 0.000 0.775 128 L CB -0.679 41.366 42.059 -0.023 0.000 0.913 128 L HN 0.289 nan 8.230 nan 0.000 0.440 129 A N -0.974 121.763 122.820 -0.138 0.000 1.969 129 A HA -0.192 4.128 4.320 0.000 0.000 0.218 129 A C 1.974 179.443 177.584 -0.192 0.000 1.169 129 A CA 1.242 53.160 52.037 -0.199 0.000 0.635 129 A CB -0.546 18.270 19.000 -0.306 0.000 0.810 129 A HN 0.432 nan 8.150 nan 0.000 0.445 130 H N -1.424 117.643 119.070 -0.005 0.000 2.544 130 H HA 0.198 4.754 4.556 0.000 0.000 0.269 130 H C 1.791 177.130 175.328 0.019 0.000 0.970 130 H CA 0.674 56.725 56.048 0.006 0.000 1.219 130 H CB 0.008 29.773 29.762 0.006 0.000 1.421 130 H HN 0.621 nan 8.280 nan 0.000 0.555 131 G N 1.074 109.940 108.800 0.111 0.000 2.157 131 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 131 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 131 G C 0.115 175.078 174.900 0.106 0.000 0.979 131 G CA 0.519 45.672 45.100 0.087 0.000 0.650 131 G HN 0.600 nan 8.290 nan 0.000 0.529 132 Q N -1.997 117.878 119.800 0.124 0.000 2.633 132 Q HA 0.680 5.021 4.340 0.000 0.000 0.289 132 Q C -0.292 175.770 176.000 0.103 0.000 0.940 132 Q CA -0.565 55.316 55.803 0.130 0.000 0.785 132 Q CB 1.566 30.386 28.738 0.136 0.000 1.467 132 Q HN 1.825 nan 8.270 nan 0.000 0.401 133 G N 0.688 109.534 108.800 0.077 0.000 2.328 133 G HA2 0.377 4.337 3.960 0.000 0.000 0.299 133 G HA3 0.377 4.337 3.960 0.000 0.000 0.299 133 G C -2.085 172.748 174.900 -0.111 0.000 1.435 133 G CA -1.002 44.092 45.100 -0.010 0.000 0.865 133 G HN 0.446 nan 8.290 nan 0.000 0.601 134 K N 0.063 120.298 120.400 -0.274 0.000 2.482 134 K HA 0.611 4.931 4.320 0.000 0.000 0.251 134 K C -1.196 174.961 176.600 -0.739 0.000 0.936 134 K CA -0.742 55.211 56.287 -0.556 0.000 0.791 134 K CB 2.834 34.874 32.500 -0.767 0.000 1.213 134 K HN 0.413 nan 8.250 nan 0.000 0.428 135 I N 3.313 123.508 120.570 -0.625 0.000 2.439 135 I HA 0.357 4.527 4.170 0.000 0.000 0.283 135 I C -1.171 174.702 176.117 -0.407 0.000 1.023 135 I CA -0.775 60.194 61.300 -0.552 0.000 1.100 135 I CB 0.736 38.535 38.000 -0.335 0.000 1.238 135 I HN 0.335 nan 8.210 nan 0.000 0.445 136 F N 5.902 125.509 119.950 -0.572 0.000 2.482 136 F HA 0.566 5.093 4.527 0.000 0.000 0.331 136 F C -0.411 175.121 175.800 -0.446 0.000 1.115 136 F CA -1.458 56.303 58.000 -0.399 0.000 0.955 136 F CB 1.362 40.132 39.000 -0.383 0.000 1.136 136 F HN 0.129 nan 8.300 nan 0.000 0.452 137 F N 0.588 120.715 119.950 0.294 0.000 2.469 137 F HA 0.473 5.000 4.527 0.000 0.000 0.332 137 F C 0.516 176.488 175.800 0.287 0.000 1.103 137 F CA -0.889 57.306 58.000 0.326 0.000 0.979 137 F CB 1.800 41.016 39.000 0.359 0.000 1.137 137 F HN 0.217 nan 8.300 nan 0.000 0.463 138 T N 2.471 117.287 114.554 0.438 0.000 2.729 138 T HA 0.480 4.830 4.350 0.000 0.000 0.296 138 T C 0.519 175.303 174.700 0.139 0.000 0.928 138 T CA -0.490 61.754 62.100 0.239 0.000 1.045 138 T CB 0.678 69.659 68.868 0.188 0.000 0.902 138 T HN 0.815 nan 8.240 nan 0.000 0.500 139 G N 1.545 110.268 108.800 -0.128 0.000 2.557 139 G HA2 0.805 4.766 3.960 0.000 0.000 0.302 139 G HA3 0.805 4.766 3.960 0.000 0.000 0.302 139 G C -0.832 174.020 174.900 -0.081 0.000 1.311 139 G CA -0.575 44.436 45.100 -0.149 0.000 1.030 139 G HN 0.952 nan 8.290 nan 0.000 0.509 140 A N -1.912 120.873 122.820 -0.060 0.000 2.567 140 A HA 0.685 5.006 4.320 0.000 0.000 0.289 140 A C 1.118 178.667 177.584 -0.058 0.000 1.177 140 A CA 0.528 52.544 52.037 -0.034 0.000 0.694 140 A CB 0.418 19.441 19.000 0.038 0.000 1.292 140 A HN 1.178 nan 8.150 nan 0.000 0.425 141 T N -1.671 112.854 114.554 -0.049 0.000 2.962 141 T HA 0.039 4.390 4.350 0.000 0.000 0.270 141 T C 1.655 176.327 174.700 -0.046 0.000 1.088 141 T CA 1.759 63.830 62.100 -0.047 0.000 1.127 141 T CB -0.450 68.393 68.868 -0.041 0.000 0.883 141 T HN 1.299 nan 8.240 nan 0.000 0.493 142 A N 1.729 124.486 122.820 -0.106 0.000 2.121 142 A HA 0.067 4.388 4.320 0.000 0.000 0.218 142 A C 2.501 180.115 177.584 0.050 0.000 1.154 142 A CA 1.225 53.190 52.037 -0.120 0.000 0.679 142 A CB -0.798 17.959 19.000 -0.405 0.000 0.795 142 A HN 0.543 nan 8.150 nan 0.000 0.458 143 S N -0.311 115.372 115.700 -0.029 0.000 2.474 143 S HA 0.041 4.511 4.470 0.000 0.000 0.235 143 S C 1.465 175.824 174.600 -0.401 0.000 0.997 143 S CA 1.117 59.282 58.200 -0.059 0.000 0.949 143 S CB -0.176 63.047 63.200 0.038 0.000 0.766 143 S HN 0.568 nan 8.310 nan 0.000 0.517 144 L N 0.165 121.268 121.223 -0.200 0.000 2.547 144 L HA 0.306 4.646 4.340 0.000 0.000 0.218 144 L C 0.720 177.591 176.870 0.001 0.000 1.048 144 L CA 0.071 54.767 54.840 -0.239 0.000 0.859 144 L CB 0.174 42.184 42.059 -0.082 0.000 1.128 144 L HN 0.224 nan 8.230 nan 0.000 0.483 145 R N -0.090 120.576 120.500 0.277 0.000 2.626 145 R HA 0.571 4.911 4.340 0.000 0.000 0.274 145 R C -0.721 175.769 176.300 0.316 0.000 1.031 145 R CA -0.702 55.622 56.100 0.373 0.000 0.898 145 R CB 1.264 31.673 30.300 0.181 0.000 1.222 145 R HN -0.087 nan 8.270 nan 0.000 0.455 146 G N 1.003 109.920 108.800 0.194 0.000 2.356 146 G HA2 0.501 4.461 3.960 0.000 0.000 0.312 146 G HA3 0.501 4.461 3.960 0.000 0.000 0.312 146 G C -0.066 174.932 174.900 0.163 0.000 1.096 146 G CA -0.502 44.651 45.100 0.088 0.000 0.950 146 G HN 0.728 nan 8.290 nan 0.000 0.428 147 G N 0.711 109.679 108.800 0.280 0.000 2.547 147 G HA2 0.417 4.377 3.960 0.000 0.000 0.291 147 G HA3 0.417 4.377 3.960 0.000 0.000 0.291 147 G C 0.341 175.427 174.900 0.309 0.000 1.211 147 G CA -0.316 44.982 45.100 0.330 0.000 0.950 147 G HN 0.714 nan 8.290 nan 0.000 0.504 148 S N -0.950 114.856 115.700 0.176 0.000 2.525 148 S HA 0.405 4.875 4.470 0.000 0.000 0.285 148 S C 1.518 176.068 174.600 -0.083 0.000 1.283 148 S CA 1.229 59.464 58.200 0.057 0.000 1.072 148 S CB -0.099 63.118 63.200 0.029 0.000 0.867 148 S HN 2.131 nan 8.310 nan 0.000 0.492 149 G N 4.068 112.816 108.800 -0.087 0.000 2.195 149 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 149 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 149 G C 0.265 175.036 174.900 -0.215 0.000 0.984 149 G CA 0.272 45.241 45.100 -0.218 0.000 0.633 149 G HN 0.686 nan 8.290 nan 0.000 0.525 150 F N 1.394 121.424 119.950 0.132 0.000 2.647 150 F HA 0.632 5.159 4.527 0.000 0.000 0.300 150 F C 2.246 178.155 175.800 0.182 0.000 1.106 150 F CA 0.300 58.413 58.000 0.189 0.000 1.313 150 F CB 0.103 39.222 39.000 0.198 0.000 1.007 150 F HN 0.272 nan 8.300 nan 0.000 0.536 151 A N 0.571 123.570 122.820 0.299 0.000 1.892 151 A HA -0.182 4.138 4.320 0.000 0.000 0.218 151 A C 2.513 180.323 177.584 0.377 0.000 1.188 151 A CA 2.230 54.430 52.037 0.270 0.000 0.631 151 A CB -1.007 18.128 19.000 0.225 0.000 0.822 151 A HN 0.341 nan 8.150 nan 0.000 0.447 152 A N -1.415 121.666 122.820 0.434 0.000 1.855 152 A HA 0.014 4.334 4.320 0.000 0.000 0.215 152 A C 2.092 179.812 177.584 0.227 0.000 1.191 152 A CA 1.721 53.953 52.037 0.324 0.000 0.613 152 A CB -0.760 18.476 19.000 0.393 0.000 0.829 152 A HN 0.656 nan 8.150 nan 0.000 0.442 153 F N 0.927 121.000 119.950 0.205 0.000 2.084 153 F HA 0.014 4.541 4.527 0.000 0.000 0.296 153 F C 2.579 178.467 175.800 0.146 0.000 1.111 153 F CA 0.973 59.084 58.000 0.185 0.000 1.224 153 F CB -0.761 38.406 39.000 0.278 0.000 0.991 153 F HN 0.238 nan 8.300 nan 0.000 0.471 154 A N -0.995 121.852 122.820 0.045 0.000 1.933 154 A HA -0.196 4.124 4.320 0.000 0.000 0.218 154 A C 2.411 179.944 177.584 -0.086 0.000 1.175 154 A CA 1.904 53.889 52.037 -0.087 0.000 0.628 154 A CB -1.437 17.526 19.000 -0.061 0.000 0.814 154 A HN 0.448 nan 8.150 nan 0.000 0.444 155 S N -0.489 115.181 115.700 -0.051 0.000 2.359 155 S HA -0.118 4.352 4.470 0.000 0.000 0.224 155 S C 2.210 176.839 174.600 0.049 0.000 1.035 155 S CA 1.750 59.936 58.200 -0.024 0.000 1.018 155 S CB -0.476 62.739 63.200 0.024 0.000 0.876 155 S HN 0.835 nan 8.310 nan 0.000 0.448 156 A N 1.644 124.479 122.820 0.024 0.000 1.902 156 A HA -0.063 4.257 4.320 0.000 0.000 0.217 156 A C 2.154 179.772 177.584 0.057 0.000 1.181 156 A CA 1.366 53.458 52.037 0.091 0.000 0.623 156 A CB -0.431 18.630 19.000 0.101 0.000 0.818 156 A HN 0.435 nan 8.150 nan 0.000 0.443 157 K N -0.911 119.462 120.400 -0.046 0.000 2.103 157 K HA -0.024 4.296 4.320 0.000 0.000 0.204 157 K C 1.629 178.296 176.600 0.112 0.000 1.052 157 K CA 0.894 57.161 56.287 -0.034 0.000 0.945 157 K CB -0.708 31.638 32.500 -0.257 0.000 0.722 157 K HN 0.470 nan 8.250 nan 0.000 0.443 158 F N 1.456 121.363 119.950 -0.072 0.000 2.095 158 F HA -0.124 4.403 4.527 0.000 0.000 0.298 158 F C 2.576 178.356 175.800 -0.032 0.000 1.104 158 F CA 1.553 59.532 58.000 -0.034 0.000 1.232 158 F CB -1.284 37.713 39.000 -0.005 0.000 0.987 158 F HN 0.164 nan 8.300 nan 0.000 0.475 159 G N 0.001 108.927 108.800 0.209 0.000 2.529 159 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 159 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 159 G C 1.707 176.615 174.900 0.013 0.000 1.177 159 G CA 1.235 46.414 45.100 0.132 0.000 0.773 159 G HN 0.344 nan 8.290 nan 0.000 0.573 160 L N 0.495 121.700 121.223 -0.029 0.000 2.093 160 L HA 0.103 4.443 4.340 0.000 0.000 0.208 160 L C 2.766 179.452 176.870 -0.307 0.000 1.085 160 L CA 2.136 56.873 54.840 -0.172 0.000 0.755 160 L CB -0.539 41.474 42.059 -0.077 0.000 0.904 160 L HN 0.282 nan 8.230 nan 0.000 0.435 161 R N -0.660 119.680 120.500 -0.267 0.000 2.081 161 R HA -0.159 4.181 4.340 0.000 0.000 0.235 161 R C 2.161 178.307 176.300 -0.257 0.000 1.131 161 R CA 1.413 57.236 56.100 -0.460 0.000 0.960 161 R CB -0.368 29.711 30.300 -0.369 0.000 0.856 161 R HN 0.478 nan 8.270 nan 0.000 0.436 162 A N 0.202 122.932 122.820 -0.150 0.000 1.933 162 A HA -0.095 4.225 4.320 0.000 0.000 0.218 162 A C 2.251 179.775 177.584 -0.100 0.000 1.175 162 A CA 1.526 53.508 52.037 -0.091 0.000 0.628 162 A CB -0.498 18.482 19.000 -0.034 0.000 0.814 162 A HN 0.231 nan 8.150 nan 0.000 0.444 163 V N -0.088 119.744 119.914 -0.137 0.000 2.295 163 V HA -0.276 3.844 4.120 0.000 0.000 0.246 163 V C 3.083 179.087 176.094 -0.151 0.000 1.049 163 V CA 2.029 64.250 62.300 -0.132 0.000 1.024 163 V CB -1.304 30.409 31.823 -0.183 0.000 0.648 163 V HN 0.621 nan 8.190 nan 0.000 0.447 164 A N -1.009 121.646 122.820 -0.274 0.000 1.908 164 A HA -0.311 4.009 4.320 0.000 0.000 0.218 164 A C 2.187 179.861 177.584 0.149 0.000 1.181 164 A CA 2.147 54.173 52.037 -0.018 0.000 0.627 164 A CB -0.527 18.459 19.000 -0.024 0.000 0.818 164 A HN 0.640 nan 8.150 nan 0.000 0.445 165 Q N -0.400 119.386 119.800 -0.024 0.000 2.020 165 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 165 Q C 2.528 178.390 176.000 -0.230 0.000 0.982 165 Q CA 1.909 57.509 55.803 -0.339 0.000 0.838 165 Q CB -0.260 28.337 28.738 -0.236 0.000 0.899 165 Q HN 0.679 nan 8.270 nan 0.000 0.423 166 S N 0.648 116.284 115.700 -0.107 0.000 2.382 166 S HA -0.130 4.341 4.470 0.000 0.000 0.228 166 S C 1.950 176.539 174.600 -0.019 0.000 1.027 166 S CA 1.124 59.291 58.200 -0.056 0.000 0.991 166 S CB -0.156 63.032 63.200 -0.021 0.000 0.823 166 S HN 0.301 nan 8.310 nan 0.000 0.469 167 M N 1.163 120.773 119.600 0.018 0.000 2.086 167 M HA -0.122 4.358 4.480 0.000 0.000 0.261 167 M C 2.582 178.922 176.300 0.067 0.000 1.067 167 M CA 1.563 56.904 55.300 0.070 0.000 1.116 167 M CB -0.637 32.046 32.600 0.139 0.000 1.348 167 M HN 0.420 nan 8.290 nan 0.000 0.407 168 A N 0.274 123.121 122.820 0.045 0.000 1.902 168 A HA -0.155 4.165 4.320 0.000 0.000 0.217 168 A C 2.154 179.732 177.584 -0.009 0.000 1.181 168 A CA 1.381 53.440 52.037 0.037 0.000 0.623 168 A CB -0.535 18.385 19.000 -0.134 0.000 0.818 168 A HN 0.327 nan 8.150 nan 0.000 0.443 169 R N -0.302 120.150 120.500 -0.080 0.000 2.091 169 R HA -0.144 4.196 4.340 0.000 0.000 0.238 169 R C 2.082 178.383 176.300 0.002 0.000 1.136 169 R CA 1.695 57.765 56.100 -0.050 0.000 0.959 169 R CB -0.761 29.497 30.300 -0.070 0.000 0.856 169 R HN 0.834 nan 8.270 nan 0.000 0.437 170 E N 0.247 120.456 120.200 0.014 0.000 2.076 170 E HA -0.053 4.297 4.350 0.000 0.000 0.190 170 E C 1.786 178.417 176.600 0.053 0.000 0.979 170 E CA 0.710 57.129 56.400 0.031 0.000 0.807 170 E CB 0.184 29.902 29.700 0.030 0.000 0.761 170 E HN 0.223 nan 8.360 nan 0.000 0.454 171 L N -0.165 121.102 121.223 0.073 0.000 2.515 171 L HA 0.122 4.462 4.340 0.000 0.000 0.223 171 L C 2.416 179.378 176.870 0.153 0.000 1.079 171 L CA -0.129 54.768 54.840 0.095 0.000 0.857 171 L CB -0.069 42.041 42.059 0.084 0.000 1.050 171 L HN 0.145 nan 8.230 nan 0.000 0.476 172 M N 0.725 120.437 119.600 0.186 0.000 2.108 172 M HA -0.133 4.347 4.480 0.000 0.000 0.261 172 M C -0.499 175.957 176.300 0.260 0.000 1.066 172 M CA 2.086 57.575 55.300 0.316 0.000 1.107 172 M CB -1.373 31.432 32.600 0.342 0.000 1.356 172 M HN 0.080 nan 8.290 nan 0.000 0.406 173 P HA -0.084 nan 4.420 nan 0.000 0.239 173 P C 0.149 177.498 177.300 0.081 0.000 1.184 173 P CA 1.160 64.310 63.100 0.083 0.000 0.760 173 P CB -0.129 31.601 31.700 0.050 0.000 0.884 174 K N -0.982 119.487 120.400 0.115 0.000 2.537 174 K HA 0.166 4.486 4.320 0.000 0.000 0.206 174 K C -0.011 176.671 176.600 0.136 0.000 1.041 174 K CA -0.251 56.093 56.287 0.096 0.000 1.090 174 K CB -0.162 32.382 32.500 0.073 0.000 0.833 174 K HN -0.161 nan 8.250 nan 0.000 0.493 175 N N 1.441 120.266 118.700 0.209 0.000 2.776 175 N HA -0.172 4.568 4.740 0.000 0.000 0.250 175 N C -1.077 174.648 175.510 0.359 0.000 1.112 175 N CA 0.584 53.821 53.050 0.311 0.000 0.733 175 N CB -1.191 37.405 38.487 0.180 0.000 1.097 175 N HN 0.308 nan 8.380 nan 0.000 0.558 176 I N 0.888 121.629 120.570 0.285 0.000 2.362 176 I HA 0.114 4.284 4.170 0.000 0.000 0.289 176 I C 0.467 176.577 176.117 -0.011 0.000 0.994 176 I CA -0.749 60.621 61.300 0.117 0.000 1.158 176 I CB 1.248 39.287 38.000 0.066 0.000 1.315 176 I HN 0.207 nan 8.210 nan 0.000 0.451 177 H N 6.817 125.582 119.070 -0.508 0.000 2.969 177 H HA 0.363 4.919 4.556 0.000 0.000 0.269 177 H C -0.997 174.183 175.328 -0.246 0.000 1.223 177 H CA -0.733 54.788 56.048 -0.878 0.000 1.400 177 H CB 0.671 29.480 29.762 -1.588 0.000 1.500 177 H HN 0.307 nan 8.280 nan 0.000 0.486 178 V N 4.505 124.516 119.914 0.162 0.000 2.498 178 V HA 0.498 4.618 4.120 0.000 0.000 0.279 178 V C 0.337 176.670 176.094 0.399 0.000 1.048 178 V CA -0.119 62.347 62.300 0.277 0.000 0.967 178 V CB 0.800 32.845 31.823 0.371 0.000 0.988 178 V HN 0.873 nan 8.190 nan 0.000 0.473 179 A N 3.431 126.428 122.820 0.295 0.000 2.566 179 A HA 0.754 5.074 4.320 0.000 0.000 0.292 179 A C -1.002 176.588 177.584 0.010 0.000 1.112 179 A CA -0.592 51.438 52.037 -0.012 0.000 0.707 179 A CB 1.816 20.589 19.000 -0.378 0.000 1.302 179 A HN 0.927 nan 8.150 nan 0.000 0.409 180 H N 1.619 120.411 119.070 -0.463 0.000 3.078 180 H HA 0.460 5.017 4.556 0.000 0.000 0.319 180 H C -2.082 173.095 175.328 -0.251 0.000 0.995 180 H CA -0.476 55.406 56.048 -0.277 0.000 1.417 180 H CB 1.214 30.672 29.762 -0.507 0.000 1.598 180 H HN 0.523 nan 8.280 nan 0.000 0.515 181 L N 7.418 128.436 121.223 -0.341 0.000 2.255 181 L HA 0.375 4.715 4.340 0.000 0.000 0.289 181 L C -0.841 175.778 176.870 -0.417 0.000 1.046 181 L CA -0.286 54.317 54.840 -0.394 0.000 0.816 181 L CB 0.334 42.085 42.059 -0.512 0.000 1.197 181 L HN 0.540 nan 8.230 nan 0.000 0.427 182 I N 6.225 126.563 120.570 -0.387 0.000 2.337 182 I HA 0.222 4.392 4.170 0.000 0.000 0.291 182 I C -0.219 175.783 176.117 -0.191 0.000 1.046 182 I CA -0.088 61.036 61.300 -0.293 0.000 1.324 182 I CB 0.858 38.720 38.000 -0.229 0.000 1.409 182 I HN 0.503 nan 8.210 nan 0.000 0.494 183 I N 6.527 127.010 120.570 -0.145 0.000 2.385 183 I HA 0.297 4.467 4.170 0.000 0.000 0.294 183 I C 0.053 176.124 176.117 -0.076 0.000 0.988 183 I CA 0.190 61.425 61.300 -0.107 0.000 1.265 183 I CB 1.205 39.158 38.000 -0.079 0.000 1.388 183 I HN 0.511 nan 8.210 nan 0.000 0.480 213 P HA 0.150 nan 4.420 nan 0.000 0.255 213 P C -2.154 175.138 177.300 -0.015 0.000 1.173 213 P CA -0.399 62.679 63.100 -0.036 0.000 0.780 213 P CB -0.292 31.392 31.700 -0.027 0.000 0.758 214 P HA -0.349 nan 4.420 nan 0.000 0.222 214 P C 1.223 178.551 177.300 0.047 0.000 1.155 214 P CA 2.284 65.413 63.100 0.048 0.000 0.890 214 P CB -0.159 31.596 31.700 0.091 0.000 0.790 215 A N -0.806 122.030 122.820 0.027 0.000 2.015 215 A HA -0.040 4.280 4.320 0.000 0.000 0.219 215 A C 2.297 179.896 177.584 0.024 0.000 1.163 215 A CA 1.877 53.930 52.037 0.026 0.000 0.646 215 A CB -1.368 17.636 19.000 0.007 0.000 0.806 215 A HN 0.242 nan 8.150 nan 0.000 0.448 216 A N -0.521 122.305 122.820 0.010 0.000 1.968 216 A HA 0.091 4.412 4.320 0.000 0.000 0.217 216 A C 2.156 179.735 177.584 -0.009 0.000 1.169 216 A CA 1.515 53.552 52.037 0.001 0.000 0.638 216 A CB -0.697 18.294 19.000 -0.014 0.000 0.812 216 A HN 0.352 nan 8.150 nan 0.000 0.446 217 V N 0.005 119.913 119.914 -0.010 0.000 2.295 217 V HA -0.236 3.884 4.120 0.000 0.000 0.246 217 V C 3.041 179.158 176.094 0.038 0.000 1.049 217 V CA 1.858 64.133 62.300 -0.043 0.000 1.024 217 V CB -1.343 30.476 31.823 -0.006 0.000 0.648 217 V HN 0.582 nan 8.190 nan 0.000 0.447 218 A N 0.771 123.674 122.820 0.138 0.000 1.908 218 A HA -0.117 4.203 4.320 0.000 0.000 0.218 218 A C 2.418 180.128 177.584 0.210 0.000 1.181 218 A CA 2.046 54.226 52.037 0.238 0.000 0.627 218 A CB -1.249 17.848 19.000 0.162 0.000 0.818 218 A HN 0.538 nan 8.150 nan 0.000 0.445 219 G N -0.715 108.155 108.800 0.118 0.000 2.408 219 G HA2 0.039 4.000 3.960 0.000 0.000 0.217 219 G HA3 0.039 4.000 3.960 0.000 0.000 0.217 219 G C 1.703 176.696 174.900 0.154 0.000 1.150 219 G CA 1.339 46.519 45.100 0.134 0.000 0.776 219 G HN 0.791 nan 8.290 nan 0.000 0.542 220 A N -0.031 122.818 122.820 0.048 0.000 1.930 220 A HA 0.052 4.372 4.320 0.000 0.000 0.217 220 A C 2.224 179.779 177.584 -0.049 0.000 1.175 220 A CA 1.347 53.351 52.037 -0.055 0.000 0.627 220 A CB -0.555 18.328 19.000 -0.194 0.000 0.815 220 A HN 0.344 nan 8.150 nan 0.000 0.443 221 Y N -1.548 118.810 120.300 0.096 0.000 2.242 221 Y HA -0.198 4.352 4.550 0.000 0.000 0.291 221 Y C 2.289 178.406 175.900 0.362 0.000 1.137 221 Y CA 0.527 58.730 58.100 0.171 0.000 1.181 221 Y CB -0.599 38.085 38.460 0.373 0.000 0.989 221 Y HN 0.620 nan 8.280 nan 0.000 0.527 222 W N 1.202 122.651 121.300 0.248 0.000 2.363 222 W HA -0.260 4.401 4.660 0.000 0.000 0.296 222 W C 2.200 178.847 176.519 0.213 0.000 1.212 222 W CA 2.039 59.450 57.345 0.110 0.000 1.260 222 W CB -0.259 29.134 29.460 -0.111 0.000 1.131 222 W HN 0.225 nan 8.180 nan 0.000 0.530 223 Q N 0.625 120.503 119.800 0.129 0.000 2.050 223 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 223 Q C 2.453 178.445 176.000 -0.013 0.000 0.980 223 Q CA 1.902 57.714 55.803 0.016 0.000 0.840 223 Q CB -0.583 28.181 28.738 0.044 0.000 0.898 223 Q HN 0.343 nan 8.270 nan 0.000 0.424 224 L N -0.154 121.057 121.223 -0.020 0.000 2.046 224 L HA -0.211 4.129 4.340 0.000 0.000 0.208 224 L C 2.498 179.450 176.870 0.137 0.000 1.077 224 L CA 1.489 56.280 54.840 -0.082 0.000 0.747 224 L CB -0.679 41.033 42.059 -0.579 0.000 0.896 224 L HN 0.346 nan 8.230 nan 0.000 0.432 225 Y N 0.891 121.292 120.300 0.168 0.000 2.114 225 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 225 Y C 2.642 178.507 175.900 -0.060 0.000 1.165 225 Y CA 1.692 59.891 58.100 0.164 0.000 1.148 225 Y CB -0.173 38.337 38.460 0.085 0.000 0.972 225 Y HN 0.199 nan 8.280 nan 0.000 0.504 226 Q N 0.723 120.290 119.800 -0.389 0.000 2.436 226 Q HA -0.084 4.256 4.340 0.000 0.000 0.209 226 Q C 0.125 176.053 176.000 -0.120 0.000 0.965 226 Q CA 0.581 56.158 55.803 -0.376 0.000 0.910 226 Q CB -0.231 28.303 28.738 -0.341 0.000 0.980 226 Q HN 0.648 nan 8.270 nan 0.000 0.491 227 Q N 2.667 122.487 119.800 0.033 0.000 2.286 227 Q HA 0.055 4.396 4.340 0.000 0.000 0.290 227 Q C -2.083 174.074 176.000 0.262 0.000 1.049 227 Q CA -1.002 54.908 55.803 0.179 0.000 0.923 227 Q CB 0.204 29.137 28.738 0.324 0.000 1.183 227 Q HN 0.105 nan 8.270 nan 0.000 0.383 228 P HA 0.014 nan 4.420 nan 0.000 0.276 228 P C -0.035 177.049 177.300 -0.361 0.000 1.244 228 P CA -0.281 62.803 63.100 -0.026 0.000 0.801 228 P CB 0.928 32.584 31.700 -0.074 0.000 1.006 229 K N 1.019 121.018 120.400 -0.668 0.000 2.228 229 K HA -0.150 4.170 4.320 0.000 0.000 0.205 229 K C 1.666 177.719 176.600 -0.913 0.000 1.045 229 K CA 2.079 57.532 56.287 -1.391 0.000 0.931 229 K CB -0.314 31.672 32.500 -0.858 0.000 0.727 229 K HN 0.511 nan 8.250 nan 0.000 0.458 230 S N -0.952 114.460 115.700 -0.480 0.000 2.522 230 S HA 0.073 4.543 4.470 0.000 0.000 0.227 230 S C 0.715 175.190 174.600 -0.207 0.000 0.986 230 S CA 0.363 58.392 58.200 -0.285 0.000 0.929 230 S CB 0.512 63.606 63.200 -0.178 0.000 0.769 230 S HN 0.289 nan 8.310 nan 0.000 0.529 231 A N 0.587 123.280 122.820 -0.210 0.000 3.422 231 A HA 0.474 4.794 4.320 0.000 0.000 0.271 231 A C -0.971 176.656 177.584 0.070 0.000 1.104 231 A CA -0.639 51.366 52.037 -0.054 0.000 0.899 231 A CB -0.058 18.931 19.000 -0.019 0.000 1.309 231 A HN 0.337 nan 8.150 nan 0.000 0.580 232 W N 0.785 122.011 121.300 -0.123 0.000 2.365 232 W HA 0.577 5.237 4.660 0.000 0.000 0.316 232 W C -0.029 176.469 176.519 -0.035 0.000 1.164 232 W CA -0.405 56.802 57.345 -0.230 0.000 1.204 232 W CB 1.520 30.674 29.460 -0.509 0.000 1.213 232 W HN 0.322 nan 8.180 nan 0.000 0.539 233 T N 4.969 119.701 114.554 0.297 0.000 2.767 233 T HA 0.107 4.457 4.350 0.000 0.000 0.284 233 T C 0.623 175.542 174.700 0.366 0.000 0.973 233 T CA -0.427 61.832 62.100 0.265 0.000 0.996 233 T CB 1.113 70.073 68.868 0.154 0.000 0.927 233 T HN 0.276 nan 8.240 nan 0.000 0.456 234 F N 2.831 122.903 119.950 0.202 0.000 2.147 234 F HA 0.307 4.834 4.527 0.000 0.000 0.291 234 F C 0.941 176.829 175.800 0.147 0.000 1.093 234 F CA 0.550 58.667 58.000 0.194 0.000 1.263 234 F CB 0.331 39.425 39.000 0.157 0.000 1.036 234 F HN 0.517 nan 8.300 nan 0.000 0.481 235 E N 1.046 121.173 120.200 -0.122 0.000 2.210 235 E HA 0.429 4.780 4.350 0.000 0.000 0.266 235 E C -1.439 175.100 176.600 -0.102 0.000 0.883 235 E CA -0.705 55.546 56.400 -0.249 0.000 0.761 235 E CB 1.592 31.246 29.700 -0.078 0.000 1.156 235 E HN 0.274 nan 8.360 nan 0.000 0.412 236 M N 3.102 122.604 119.600 -0.163 0.000 2.446 236 M HA 0.333 4.813 4.480 0.000 0.000 0.294 236 M C -1.540 174.668 176.300 -0.153 0.000 1.158 236 M CA -0.535 54.688 55.300 -0.127 0.000 0.899 236 M CB 2.209 34.719 32.600 -0.150 0.000 1.687 236 M HN 0.513 nan 8.290 nan 0.000 0.455 237 E N 4.477 124.616 120.200 -0.102 0.000 2.199 237 E HA 0.664 5.014 4.350 0.000 0.000 0.269 237 E C -1.597 174.955 176.600 -0.078 0.000 0.899 237 E CA -0.745 55.595 56.400 -0.101 0.000 0.772 237 E CB 1.464 31.128 29.700 -0.061 0.000 1.155 237 E HN 0.667 nan 8.360 nan 0.000 0.408 238 I N 0.723 121.233 120.570 -0.100 0.000 2.569 238 I HA 0.675 4.845 4.170 0.000 0.000 0.296 238 I C -0.648 175.416 176.117 -0.088 0.000 1.028 238 I CA -1.028 60.227 61.300 -0.075 0.000 1.082 238 I CB 1.880 39.819 38.000 -0.102 0.000 1.264 238 I HN 0.297 nan 8.210 nan 0.000 0.429 239 R N 3.922 124.365 120.500 -0.094 0.000 2.795 239 R HA 0.618 4.958 4.340 0.000 0.000 0.275 239 R C -2.848 173.200 176.300 -0.421 0.000 0.981 239 R CA -1.652 54.288 56.100 -0.266 0.000 0.917 239 R CB 2.720 32.823 30.300 -0.329 0.000 1.202 239 R HN 0.520 nan 8.270 nan 0.000 0.469 240 P HA 0.385 nan 4.420 nan 0.000 0.292 240 P C -1.332 175.585 177.300 -0.639 0.000 1.287 240 P CA -0.245 62.619 63.100 -0.394 0.000 0.800 240 P CB 0.658 32.231 31.700 -0.211 0.000 0.945 241 Y N 0.000 120.291 120.300 -0.015 0.000 2.660 241 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 241 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 241 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 241 Y HN 0.000 nan 8.280 nan 0.000 0.758