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 3iko_1_E DATA FIRST_RESID 130 DATA SEQUENCE DEIDNAKLIM KERRFTASYT FAKFSTGSML LTKDIVGKSG VSIKRLPTEL DATA SEQUENCE QRKFLFDDVY LDKEIEKVTI EARKSNPYPQ ISESSLLFKD ALDYMEKTSS DATA SEQUENCE DYNLWKLSSI LFDPVSYPYK TDNDQVKMAL LKKERHCRLT SWIVSQIGPE DATA SEQUENCE IEEKIRNSSN EIEQIFLYLL LNDVVRASKL AIESKNGHLS VLISYLGSND DATA SEQUENCE PRIRDLAELQ LQKWSTGGCS IDKNISKIYK LLSGSPFEGL FSLKELESEF DATA SEQUENCE SWLCLLNLTL CYGQIDEYSL ESLVQSHLDK FSLPYDDPIG VIFQLYAANE DATA SEQUENCE NTEKLYKEVR QRTNALDVQF CWYLIQTLRF NGTRVFSKET SDEATFAFAA DATA SEQUENCE QLEFAQLHGH SLFVSCFLND DKAAEDTIKR LVMREITLLR ASTNDHILNR DATA SEQUENCE LKIPSQLIFN AQALKDRYEG NYL 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 130 D HA 0.000 nan 4.640 nan 0.000 0.175 130 D C 0.000 176.297 176.300 -0.005 0.000 2.045 130 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 130 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 131 E N 0.352 120.549 120.200 -0.006 0.000 2.939 131 E HA 0.416 4.766 4.350 -0.000 0.000 0.215 131 E C 0.609 177.204 176.600 -0.008 0.000 1.025 131 E CA 0.113 56.508 56.400 -0.007 0.000 1.259 131 E CB 0.090 29.785 29.700 -0.008 0.000 1.228 131 E HN 0.443 nan 8.360 nan 0.000 0.443 132 I N -0.774 119.792 120.570 -0.007 0.000 4.327 132 I HA 0.083 4.253 4.170 -0.000 0.000 0.331 132 I C 0.854 176.968 176.117 -0.006 0.000 1.348 132 I CA -0.094 61.202 61.300 -0.007 0.000 1.152 132 I CB 0.527 38.524 38.000 -0.004 0.000 1.151 132 I HN -0.009 nan 8.210 nan 0.000 0.410 133 D N 1.940 122.337 120.400 -0.005 0.000 2.097 133 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 133 D C 1.560 177.858 176.300 -0.003 0.000 0.989 133 D CA 1.279 55.277 54.000 -0.003 0.000 0.827 133 D CB -0.233 40.565 40.800 -0.003 0.000 0.966 133 D HN 0.330 nan 8.370 nan 0.000 0.456 134 N N 0.921 119.617 118.700 -0.007 0.000 2.309 134 N HA -0.064 4.676 4.740 -0.000 0.000 0.182 134 N C 1.789 177.293 175.510 -0.010 0.000 1.018 134 N CA 0.706 53.751 53.050 -0.008 0.000 0.876 134 N CB 0.037 38.517 38.487 -0.013 0.000 0.972 134 N HN 0.108 nan 8.380 nan 0.000 0.434 135 A N 1.569 124.381 122.820 -0.013 0.000 1.930 135 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 135 A C 2.104 179.687 177.584 -0.003 0.000 1.175 135 A CA 1.190 53.217 52.037 -0.017 0.000 0.627 135 A CB -0.076 18.913 19.000 -0.018 0.000 0.815 135 A HN 0.215 nan 8.150 nan 0.000 0.443 136 K N -0.614 119.788 120.400 0.003 0.000 2.284 136 K HA 0.245 4.565 4.320 -0.000 0.000 0.198 136 K C 1.744 178.353 176.600 0.015 0.000 1.048 136 K CA 0.379 56.673 56.287 0.011 0.000 0.987 136 K CB -0.165 32.340 32.500 0.008 0.000 0.800 136 K HN 0.396 nan 8.250 nan 0.000 0.486 137 L N 1.112 122.341 121.223 0.011 0.000 2.017 137 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 137 L C 2.119 179.002 176.870 0.021 0.000 1.073 137 L CA 1.375 56.222 54.840 0.012 0.000 0.745 137 L CB -0.395 41.669 42.059 0.007 0.000 0.894 137 L HN 0.117 nan 8.230 nan 0.000 0.432 138 I N -1.238 119.348 120.570 0.028 0.000 3.564 138 I HA -0.123 4.047 4.170 -0.000 0.000 0.294 138 I C 2.081 178.257 176.117 0.099 0.000 1.289 138 I CA 0.485 61.816 61.300 0.051 0.000 1.325 138 I CB -0.035 37.989 38.000 0.041 0.000 1.039 138 I HN 0.317 nan 8.210 nan 0.000 0.474 139 M N 0.208 119.856 119.600 0.080 0.000 2.429 139 M HA -0.041 4.439 4.480 -0.000 0.000 0.265 139 M C 2.326 178.657 176.300 0.052 0.000 1.120 139 M CA 1.134 56.501 55.300 0.111 0.000 1.173 139 M CB 0.005 32.653 32.600 0.080 0.000 1.343 139 M HN 0.023 nan 8.290 nan 0.000 0.464 140 K N 1.017 121.432 120.400 0.025 0.000 2.148 140 K HA -0.185 4.135 4.320 -0.000 0.000 0.204 140 K C 1.603 178.193 176.600 -0.017 0.000 1.050 140 K CA 1.696 57.984 56.287 0.001 0.000 0.942 140 K CB 0.113 32.614 32.500 0.003 0.000 0.724 140 K HN 0.502 nan 8.250 nan 0.000 0.446 141 E N -0.822 119.372 120.200 -0.010 0.000 2.230 141 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 141 E C 1.746 178.313 176.600 -0.056 0.000 0.987 141 E CA 0.474 56.860 56.400 -0.023 0.000 0.841 141 E CB 0.069 29.766 29.700 -0.005 0.000 0.783 141 E HN -0.001 nan 8.360 nan 0.000 0.481 142 R N 0.465 120.925 120.500 -0.067 0.000 2.334 142 R HA 0.155 4.495 4.340 -0.000 0.000 0.216 142 R C -0.055 175.952 176.300 -0.489 0.000 0.905 142 R CA 0.151 56.126 56.100 -0.208 0.000 1.064 142 R CB 0.138 30.434 30.300 -0.008 0.000 1.046 142 R HN 0.095 nan 8.270 nan 0.000 0.508 143 R N -1.156 119.182 120.500 -0.270 0.000 3.875 143 R HA -0.222 4.118 4.340 -0.000 0.000 0.321 143 R C -0.982 175.166 176.300 -0.253 0.000 1.196 143 R CA 0.811 56.767 56.100 -0.240 0.000 0.868 143 R CB -3.370 26.791 30.300 -0.231 0.000 1.333 143 R HN 0.187 nan 8.270 nan 0.000 0.522 144 F N 1.622 121.541 119.950 -0.051 0.000 2.438 144 F HA 0.206 4.733 4.527 -0.000 0.000 0.360 144 F C 1.825 177.589 175.800 -0.061 0.000 1.118 144 F CA 0.108 58.051 58.000 -0.096 0.000 1.164 144 F CB 0.968 39.860 39.000 -0.181 0.000 1.131 144 F HN -0.050 nan 8.300 nan 0.000 0.527 145 T N 1.167 115.812 114.554 0.152 0.000 3.210 145 T HA 0.456 4.806 4.350 -0.000 0.000 0.290 145 T C 1.130 175.890 174.700 0.099 0.000 1.229 145 T CA -0.024 62.137 62.100 0.102 0.000 0.920 145 T CB 0.470 69.390 68.868 0.086 0.000 2.279 145 T HN 0.492 nan 8.240 nan 0.000 0.552 146 A N 0.658 123.534 122.820 0.093 0.000 2.382 146 A HA 0.361 4.681 4.320 -0.000 0.000 0.228 146 A C 1.316 178.966 177.584 0.110 0.000 1.217 146 A CA 0.045 52.134 52.037 0.088 0.000 0.923 146 A CB -0.047 18.986 19.000 0.056 0.000 0.979 146 A HN 0.618 nan 8.150 nan 0.000 0.515 147 S N -0.161 115.615 115.700 0.126 0.000 2.979 147 S HA 0.447 4.917 4.470 -0.000 0.000 0.210 147 S C -0.604 174.101 174.600 0.176 0.000 1.364 147 S CA -0.559 57.708 58.200 0.112 0.000 1.208 147 S CB -0.723 62.520 63.200 0.072 0.000 1.167 147 S HN 0.285 nan 8.310 nan 0.000 0.519 148 Y N 2.026 122.360 120.300 0.057 0.000 2.310 148 Y HA 0.586 5.136 4.550 -0.000 0.000 0.326 148 Y C -0.051 175.882 175.900 0.055 0.000 1.151 148 Y CA -0.150 58.000 58.100 0.085 0.000 1.195 148 Y CB 1.540 40.069 38.460 0.115 0.000 1.210 148 Y HN 0.419 nan 8.280 nan 0.000 0.483 149 T N 7.683 121.906 114.554 -0.552 0.000 3.105 149 T HA 0.434 4.784 4.350 -0.000 0.000 0.321 149 T C -1.552 172.798 174.700 -0.583 0.000 1.135 149 T CA -0.536 61.275 62.100 -0.482 0.000 1.053 149 T CB 0.449 69.145 68.868 -0.286 0.000 1.133 149 T HN 0.435 nan 8.240 nan 0.000 0.463 150 F N 0.745 120.428 119.950 -0.445 0.000 2.546 150 F HA 0.991 5.518 4.527 -0.000 0.000 0.320 150 F C -0.567 175.119 175.800 -0.190 0.000 1.076 150 F CA -1.515 56.297 58.000 -0.313 0.000 0.928 150 F CB 1.390 40.262 39.000 -0.212 0.000 1.189 150 F HN 0.796 nan 8.300 nan 0.000 0.465 151 A N 2.858 125.703 122.820 0.041 0.000 2.562 151 A HA 0.620 4.940 4.320 -0.000 0.000 0.305 151 A C -1.587 175.964 177.584 -0.055 0.000 1.059 151 A CA -1.000 51.003 52.037 -0.057 0.000 0.835 151 A CB 1.019 19.884 19.000 -0.224 0.000 1.299 151 A HN 0.856 nan 8.150 nan 0.000 0.392 152 K N 1.000 121.377 120.400 -0.039 0.000 2.477 152 K HA 0.605 4.925 4.320 -0.000 0.000 0.255 152 K C -1.247 175.315 176.600 -0.063 0.000 0.952 152 K CA -0.624 55.643 56.287 -0.034 0.000 0.826 152 K CB 2.130 34.663 32.500 0.054 0.000 1.331 152 K HN 0.552 nan 8.250 nan 0.000 0.437 153 F N 1.340 121.300 119.950 0.018 0.000 2.538 153 F HA 0.011 4.538 4.527 -0.000 0.000 0.371 153 F C 1.438 177.246 175.800 0.014 0.000 1.087 153 F CA 0.476 58.481 58.000 0.008 0.000 1.250 153 F CB 1.115 40.125 39.000 0.016 0.000 1.110 153 F HN 0.400 nan 8.300 nan 0.000 0.570 154 S N 2.355 118.200 115.700 0.243 0.000 2.587 154 S HA 0.011 4.481 4.470 -0.000 0.000 0.260 154 S C 1.318 175.992 174.600 0.123 0.000 1.353 154 S CA -0.229 58.054 58.200 0.139 0.000 0.995 154 S CB 0.979 64.241 63.200 0.103 0.000 0.912 154 S HN 0.745 nan 8.310 nan 0.000 0.568 155 T N 2.650 117.247 114.554 0.072 0.000 2.701 155 T HA 0.074 4.423 4.350 -0.000 0.000 0.263 155 T C 1.254 175.985 174.700 0.051 0.000 1.040 155 T CA 1.292 63.419 62.100 0.044 0.000 1.147 155 T CB -0.822 68.052 68.868 0.010 0.000 0.865 155 T HN 0.813 nan 8.240 nan 0.000 0.426 156 G N 1.884 110.715 108.800 0.052 0.000 3.213 156 G HA2 0.315 4.275 3.960 -0.000 0.000 0.263 156 G HA3 0.315 4.275 3.960 -0.000 0.000 0.263 156 G C 0.020 174.985 174.900 0.109 0.000 0.829 156 G CA -0.401 44.742 45.100 0.072 0.000 1.983 156 G HN 0.281 nan 8.290 nan 0.000 0.616 157 S N 0.641 116.420 115.700 0.132 0.000 4.045 157 S HA -0.100 4.370 4.470 -0.000 0.000 0.208 157 S C 0.447 175.101 174.600 0.089 0.000 0.369 157 S CA 1.558 59.850 58.200 0.154 0.000 1.395 157 S CB -1.109 62.239 63.200 0.247 0.000 1.660 157 S HN 0.951 nan 8.310 nan 0.000 0.307 158 M N 0.723 120.428 119.600 0.174 0.000 3.012 158 M HA 0.614 5.094 4.480 -0.000 0.000 0.272 158 M C -2.289 174.042 176.300 0.052 0.000 1.187 158 M CA -1.147 54.189 55.300 0.061 0.000 0.813 158 M CB 1.026 33.619 32.600 -0.012 0.000 1.626 158 M HN 0.164 nan 8.290 nan 0.000 0.507 159 L N 1.723 122.898 121.223 -0.080 0.000 2.323 159 L HA 0.780 5.119 4.340 -0.000 0.000 0.265 159 L C -1.450 175.354 176.870 -0.110 0.000 1.012 159 L CA -0.794 53.948 54.840 -0.163 0.000 0.820 159 L CB 2.225 44.086 42.059 -0.330 0.000 1.334 159 L HN 0.812 nan 8.230 nan 0.000 0.427 160 L N 1.551 122.715 121.223 -0.098 0.000 2.409 160 L HA 0.584 4.924 4.340 -0.000 0.000 0.272 160 L C -0.648 176.137 176.870 -0.140 0.000 0.980 160 L CA -0.243 54.562 54.840 -0.060 0.000 0.826 160 L CB 2.294 44.380 42.059 0.045 0.000 1.268 160 L HN 0.555 nan 8.230 nan 0.000 0.407 161 T N 1.199 115.594 114.554 -0.266 0.000 2.909 161 T HA 0.199 4.549 4.350 -0.000 0.000 0.299 161 T C -0.464 173.821 174.700 -0.691 0.000 1.073 161 T CA -0.800 60.965 62.100 -0.558 0.000 0.999 161 T CB 2.282 70.909 68.868 -0.401 0.000 1.098 161 T HN 0.419 nan 8.240 nan 0.000 0.477 162 K N 2.389 122.015 120.400 -1.291 0.000 2.321 162 K HA -0.103 4.217 4.320 -0.000 0.000 0.266 162 K C -0.731 175.691 176.600 -0.296 0.000 1.215 162 K CA 0.550 56.389 56.287 -0.747 0.000 1.225 162 K CB -0.170 31.977 32.500 -0.589 0.000 0.827 162 K HN 0.508 nan 8.250 nan 0.000 0.478 163 D N 5.715 126.024 120.400 -0.151 0.000 2.464 163 D HA 0.118 4.758 4.640 -0.000 0.000 0.243 163 D C 0.495 176.776 176.300 -0.032 0.000 1.104 163 D CA -0.631 53.316 54.000 -0.089 0.000 0.883 163 D CB 0.598 41.351 40.800 -0.079 0.000 1.050 163 D HN 0.376 nan 8.370 nan 0.000 0.524 164 I N 4.111 124.666 120.570 -0.025 0.000 3.607 164 I HA 0.025 4.195 4.170 -0.000 0.000 0.303 164 I C 0.490 176.604 176.117 -0.005 0.000 1.261 164 I CA 0.278 61.577 61.300 -0.001 0.000 1.215 164 I CB -0.668 37.335 38.000 0.005 0.000 1.043 164 I HN 0.317 nan 8.210 nan 0.000 0.465 165 V N -0.587 119.321 119.914 -0.011 0.000 3.372 165 V HA 0.315 4.435 4.120 -0.000 0.000 0.304 165 V C 1.416 177.505 176.094 -0.008 0.000 1.530 165 V CA 0.380 62.673 62.300 -0.010 0.000 1.080 165 V CB 0.677 32.490 31.823 -0.017 0.000 0.929 165 V HN 0.448 nan 8.190 nan 0.000 0.455 166 G N -0.095 108.702 108.800 -0.005 0.000 3.226 166 G HA2 0.235 4.195 3.960 -0.000 0.000 0.190 166 G HA3 0.235 4.195 3.960 -0.000 0.000 0.190 166 G C 0.758 175.660 174.900 0.003 0.000 1.988 166 G CA 0.603 45.702 45.100 -0.003 0.000 0.859 166 G HN 0.165 nan 8.290 nan 0.000 0.631 167 K N -0.909 119.496 120.400 0.008 0.000 2.618 167 K HA 0.160 4.480 4.320 -0.000 0.000 0.205 167 K C 0.787 177.397 176.600 0.016 0.000 1.445 167 K CA 0.629 56.922 56.287 0.010 0.000 1.034 167 K CB 0.617 33.121 32.500 0.007 0.000 1.209 167 K HN 0.364 nan 8.250 nan 0.000 0.627 168 S N -1.371 114.344 115.700 0.024 0.000 2.648 168 S HA 0.236 4.706 4.470 -0.000 0.000 0.270 168 S C 0.874 175.510 174.600 0.059 0.000 1.080 168 S CA 1.076 59.298 58.200 0.036 0.000 1.159 168 S CB 0.571 63.793 63.200 0.037 0.000 1.091 168 S HN 0.457 nan 8.310 nan 0.000 0.605 169 G N 0.874 109.709 108.800 0.058 0.000 2.141 169 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.242 169 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.242 169 G C 0.105 175.078 174.900 0.120 0.000 0.982 169 G CA 0.422 45.575 45.100 0.088 0.000 0.662 169 G HN 1.587 nan 8.290 nan 0.000 0.527 170 V N -2.370 117.594 119.914 0.083 0.000 3.078 170 V HA 0.973 5.093 4.120 -0.000 0.000 0.311 170 V C -0.108 175.985 176.094 -0.002 0.000 1.138 170 V CA -0.216 62.121 62.300 0.062 0.000 1.007 170 V CB 1.980 33.898 31.823 0.159 0.000 1.045 170 V HN 1.480 nan 8.190 nan 0.000 0.432 171 S N 1.988 117.662 115.700 -0.044 0.000 2.478 171 S HA 0.738 5.208 4.470 -0.000 0.000 0.312 171 S C -0.627 173.948 174.600 -0.041 0.000 1.094 171 S CA -0.571 57.599 58.200 -0.049 0.000 1.081 171 S CB 1.155 64.307 63.200 -0.079 0.000 1.007 171 S HN 0.771 nan 8.310 nan 0.000 0.475 172 I N 3.319 123.874 120.570 -0.026 0.000 2.268 172 I HA 0.170 4.340 4.170 -0.000 0.000 0.298 172 I C 0.361 176.455 176.117 -0.037 0.000 1.185 172 I CA 0.065 61.352 61.300 -0.021 0.000 1.548 172 I CB -0.488 37.507 38.000 -0.009 0.000 1.492 172 I HN 0.403 nan 8.210 nan 0.000 0.711 173 K N 4.344 124.710 120.400 -0.056 0.000 2.349 173 K HA 0.142 4.462 4.320 -0.000 0.000 0.288 173 K C 0.588 177.147 176.600 -0.069 0.000 1.058 173 K CA -0.441 55.804 56.287 -0.070 0.000 0.953 173 K CB 0.524 32.964 32.500 -0.099 0.000 0.997 173 K HN 0.214 nan 8.250 nan 0.000 0.477 174 R N 3.844 124.305 120.500 -0.066 0.000 3.710 174 R HA 0.032 4.372 4.340 -0.000 0.000 0.201 174 R C -0.258 175.983 176.300 -0.099 0.000 1.641 174 R CA -0.512 55.547 56.100 -0.069 0.000 1.390 174 R CB -0.995 29.272 30.300 -0.054 0.000 1.341 174 R HN 0.401 nan 8.270 nan 0.000 0.728 175 L N 4.992 126.127 121.223 -0.147 0.000 2.906 175 L HA -0.070 4.270 4.340 -0.000 0.000 0.292 175 L C -1.879 174.889 176.870 -0.170 0.000 1.130 175 L CA -0.336 54.378 54.840 -0.210 0.000 0.940 175 L CB -0.388 41.416 42.059 -0.425 0.000 1.336 175 L HN 0.509 nan 8.230 nan 0.000 0.469 176 P HA -0.047 nan 4.420 nan 0.000 0.261 176 P C -0.593 176.729 177.300 0.036 0.000 1.165 176 P CA 0.213 63.302 63.100 -0.018 0.000 0.759 176 P CB 0.023 31.722 31.700 -0.002 0.000 0.772 177 T N 3.470 118.068 114.554 0.073 0.000 2.743 177 T HA 0.106 4.456 4.350 -0.000 0.000 0.293 177 T C 1.329 176.110 174.700 0.135 0.000 0.945 177 T CA -0.213 61.976 62.100 0.147 0.000 1.030 177 T CB 0.742 69.699 68.868 0.149 0.000 0.912 177 T HN 0.382 nan 8.240 nan 0.000 0.483 178 E N 1.785 122.078 120.200 0.156 0.000 2.230 178 E HA 0.038 4.388 4.350 -0.000 0.000 0.192 178 E C 0.605 177.266 176.600 0.101 0.000 0.987 178 E CA 0.020 56.492 56.400 0.121 0.000 0.841 178 E CB 0.178 29.957 29.700 0.131 0.000 0.783 178 E HN 0.347 nan 8.360 nan 0.000 0.481 179 L N 2.722 124.011 121.223 0.110 0.000 2.600 179 L HA -0.039 4.301 4.340 -0.000 0.000 0.278 179 L C -0.657 176.219 176.870 0.010 0.000 1.139 179 L CA 0.799 55.678 54.840 0.064 0.000 0.933 179 L CB -0.035 42.059 42.059 0.058 0.000 1.266 179 L HN -0.055 nan 8.230 nan 0.000 0.471 180 Q N 6.556 126.340 119.800 -0.026 0.000 2.508 180 Q HA 0.464 4.804 4.340 -0.000 0.000 0.247 180 Q C -0.583 175.322 176.000 -0.159 0.000 1.047 180 Q CA -0.283 55.485 55.803 -0.059 0.000 0.783 180 Q CB 1.188 29.932 28.738 0.011 0.000 1.172 180 Q HN 0.493 nan 8.270 nan 0.000 0.515 181 R N 2.261 122.539 120.500 -0.370 0.000 3.130 181 R HA 0.110 4.450 4.340 -0.000 0.000 0.261 181 R C 0.034 175.855 176.300 -0.799 0.000 1.683 181 R CA -0.070 55.728 56.100 -0.504 0.000 1.095 181 R CB 0.482 30.453 30.300 -0.549 0.000 1.421 181 R HN 0.390 nan 8.270 nan 0.000 0.454 182 K N 1.819 121.933 120.400 -0.476 0.000 1.989 182 K HA -0.323 3.997 4.320 -0.000 0.000 0.230 182 K C 1.322 177.664 176.600 -0.430 0.000 0.983 182 K CA 2.801 58.887 56.287 -0.335 0.000 1.003 182 K CB -0.671 31.784 32.500 -0.075 0.000 0.756 182 K HN 0.568 nan 8.250 nan 0.000 0.465 183 F N 1.013 120.822 119.950 -0.234 0.000 2.304 183 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 183 F C 1.656 177.221 175.800 -0.391 0.000 1.052 183 F CA 1.148 58.978 58.000 -0.283 0.000 1.389 183 F CB -0.732 38.042 39.000 -0.377 0.000 1.081 183 F HN 0.031 nan 8.300 nan 0.000 0.538 184 L N -0.923 119.772 121.223 -0.880 0.000 2.291 184 L HA -0.072 4.268 4.340 -0.000 0.000 0.214 184 L C 1.631 178.346 176.870 -0.258 0.000 1.120 184 L CA 0.830 55.284 54.840 -0.643 0.000 0.799 184 L CB -0.511 40.993 42.059 -0.924 0.000 0.925 184 L HN 0.209 nan 8.230 nan 0.000 0.446 185 F N -1.238 118.636 119.950 -0.128 0.000 2.692 185 F HA 0.076 4.603 4.527 -0.000 0.000 0.303 185 F C 0.786 176.594 175.800 0.013 0.000 1.114 185 F CA -0.419 57.548 58.000 -0.054 0.000 1.361 185 F CB 0.283 39.245 39.000 -0.063 0.000 1.063 185 F HN 0.006 nan 8.300 nan 0.000 0.550 186 D N 0.521 121.039 120.400 0.197 0.000 2.256 186 D HA 0.070 4.710 4.640 -0.000 0.000 0.246 186 D C 0.132 176.553 176.300 0.201 0.000 1.042 186 D CA -0.210 53.899 54.000 0.182 0.000 0.841 186 D CB 1.552 42.454 40.800 0.170 0.000 1.223 186 D HN 0.090 nan 8.370 nan 0.000 0.470 187 D N 2.408 122.903 120.400 0.160 0.000 2.347 187 D HA -0.046 4.594 4.640 -0.000 0.000 0.213 187 D C 2.016 178.384 176.300 0.113 0.000 0.985 187 D CA 0.382 54.464 54.000 0.137 0.000 0.879 187 D CB 0.902 41.761 40.800 0.097 0.000 0.919 187 D HN 0.181 nan 8.370 nan 0.000 0.526 188 V N 1.003 120.994 119.914 0.128 0.000 2.244 188 V HA -0.281 3.839 4.120 -0.000 0.000 0.244 188 V C 2.232 178.382 176.094 0.093 0.000 1.042 188 V CA 1.406 63.773 62.300 0.113 0.000 1.006 188 V CB -0.701 31.214 31.823 0.154 0.000 0.641 188 V HN 0.135 nan 8.190 nan 0.000 0.446 189 Y N 0.676 120.945 120.300 -0.051 0.000 2.040 189 Y HA -0.342 4.208 4.550 -0.000 0.000 0.275 189 Y C 2.313 178.182 175.900 -0.053 0.000 1.171 189 Y CA 2.366 60.349 58.100 -0.196 0.000 1.123 189 Y CB -0.558 37.746 38.460 -0.260 0.000 0.963 189 Y HN 0.207 nan 8.280 nan 0.000 0.493 190 L N 0.617 121.913 121.223 0.122 0.000 2.129 190 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 190 L C 1.993 178.750 176.870 -0.188 0.000 1.087 190 L CA 2.304 57.105 54.840 -0.066 0.000 0.757 190 L CB -1.002 41.037 42.059 -0.034 0.000 0.896 190 L HN 0.378 nan 8.230 nan 0.000 0.434 191 D N -0.426 119.904 120.400 -0.115 0.000 2.091 191 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 191 D C 2.056 178.259 176.300 -0.163 0.000 0.980 191 D CA 1.189 55.110 54.000 -0.131 0.000 0.831 191 D CB 0.142 40.906 40.800 -0.059 0.000 0.987 191 D HN 0.379 nan 8.370 nan 0.000 0.460 192 K N 0.537 120.857 120.400 -0.134 0.000 2.160 192 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 192 K C 1.991 178.483 176.600 -0.181 0.000 1.047 192 K CA 0.854 57.068 56.287 -0.122 0.000 0.930 192 K CB -0.081 32.386 32.500 -0.055 0.000 0.720 192 K HN 0.218 nan 8.250 nan 0.000 0.450 193 E N 0.656 120.681 120.200 -0.291 0.000 2.482 193 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 193 E C 1.432 177.921 176.600 -0.186 0.000 1.047 193 E CA 0.305 56.566 56.400 -0.232 0.000 0.869 193 E CB 0.229 29.746 29.700 -0.304 0.000 0.836 193 E HN 0.304 nan 8.360 nan 0.000 0.520 194 I N 0.025 120.393 120.570 -0.337 0.000 3.462 194 I HA -0.041 4.129 4.170 -0.000 0.000 0.290 194 I C 1.560 177.524 176.117 -0.254 0.000 1.236 194 I CA 0.279 61.290 61.300 -0.481 0.000 1.418 194 I CB -0.108 37.534 38.000 -0.597 0.000 1.102 194 I HN 0.046 nan 8.210 nan 0.000 0.441 195 E N 1.709 121.803 120.200 -0.176 0.000 2.265 195 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 195 E C 1.480 178.031 176.600 -0.082 0.000 0.996 195 E CA 0.701 57.033 56.400 -0.114 0.000 0.832 195 E CB 0.086 29.736 29.700 -0.084 0.000 0.756 195 E HN 0.394 nan 8.360 nan 0.000 0.491 196 K N 0.567 120.923 120.400 -0.074 0.000 2.426 196 K HA 0.085 4.405 4.320 -0.000 0.000 0.193 196 K C 0.585 177.163 176.600 -0.037 0.000 1.028 196 K CA 0.248 56.513 56.287 -0.036 0.000 1.047 196 K CB 0.676 33.169 32.500 -0.012 0.000 0.821 196 K HN -0.023 nan 8.250 nan 0.000 0.513 197 V N 0.608 120.487 119.914 -0.059 0.000 2.975 197 V HA 0.336 4.456 4.120 -0.000 0.000 0.318 197 V C 0.159 176.204 176.094 -0.082 0.000 1.077 197 V CA -0.784 61.474 62.300 -0.070 0.000 1.000 197 V CB 1.895 33.698 31.823 -0.035 0.000 1.066 197 V HN -0.089 nan 8.190 nan 0.000 0.452 198 T N 4.307 118.815 114.554 -0.077 0.000 3.009 198 T HA 0.478 4.828 4.350 -0.000 0.000 0.346 198 T C -0.479 174.190 174.700 -0.051 0.000 1.092 198 T CA -0.206 61.864 62.100 -0.050 0.000 1.080 198 T CB 0.120 68.980 68.868 -0.013 0.000 1.037 198 T HN 0.434 nan 8.240 nan 0.000 0.487 199 I N 2.539 123.070 120.570 -0.065 0.000 2.395 199 I HA 0.492 4.662 4.170 -0.000 0.000 0.289 199 I C 0.499 176.596 176.117 -0.033 0.000 1.023 199 I CA -0.640 60.626 61.300 -0.057 0.000 1.350 199 I CB 0.774 38.734 38.000 -0.066 0.000 1.409 199 I HN 0.626 nan 8.210 nan 0.000 0.507 200 E N 4.589 124.778 120.200 -0.018 0.000 2.266 200 E HA 0.670 5.020 4.350 -0.000 0.000 0.268 200 E C -1.210 175.389 176.600 -0.000 0.000 0.879 200 E CA -0.865 55.530 56.400 -0.007 0.000 0.762 200 E CB 2.436 32.139 29.700 0.004 0.000 1.199 200 E HN 0.759 nan 8.360 nan 0.000 0.422 201 A N 4.042 126.861 122.820 -0.001 0.000 2.425 201 A HA 0.305 4.625 4.320 -0.000 0.000 0.249 201 A C 0.340 177.937 177.584 0.022 0.000 1.084 201 A CA -0.501 51.541 52.037 0.007 0.000 0.781 201 A CB 0.413 19.407 19.000 -0.010 0.000 1.019 201 A HN 0.625 nan 8.150 nan 0.000 0.490 202 R N 0.704 121.230 120.500 0.044 0.000 2.924 202 R HA 0.019 4.359 4.340 -0.000 0.000 0.272 202 R C 0.250 176.571 176.300 0.035 0.000 1.012 202 R CA 0.438 56.566 56.100 0.047 0.000 1.171 202 R CB 0.040 30.384 30.300 0.073 0.000 1.086 202 R HN 0.735 nan 8.270 nan 0.000 0.489 203 K N 0.236 120.655 120.400 0.032 0.000 2.576 203 K HA 0.119 4.439 4.320 -0.000 0.000 0.209 203 K C -0.025 176.592 176.600 0.029 0.000 1.049 203 K CA 0.226 56.528 56.287 0.025 0.000 1.140 203 K CB 0.455 32.966 32.500 0.019 0.000 0.871 203 K HN 0.596 nan 8.250 nan 0.000 0.479 204 S N -0.459 115.265 115.700 0.039 0.000 2.967 204 S HA 0.075 4.545 4.470 -0.000 0.000 0.236 204 S C -0.653 173.984 174.600 0.061 0.000 0.804 204 S CA -0.775 57.451 58.200 0.043 0.000 1.223 204 S CB -0.694 62.530 63.200 0.039 0.000 1.268 204 S HN 0.448 nan 8.310 nan 0.000 0.573 205 N N -0.786 117.956 118.700 0.070 0.000 5.613 205 N HA 0.133 4.873 4.740 -0.000 0.000 0.169 205 N C -3.393 172.167 175.510 0.083 0.000 1.041 205 N CA -0.738 52.373 53.050 0.100 0.000 0.945 205 N CB -0.265 38.330 38.487 0.179 0.000 1.566 205 N HN -0.126 nan 8.380 nan 0.000 0.668 206 P HA 0.040 nan 4.420 nan 0.000 0.269 206 P C -0.804 176.400 177.300 -0.159 0.000 1.376 206 P CA 0.618 63.669 63.100 -0.082 0.000 0.775 206 P CB -0.541 31.073 31.700 -0.143 0.000 1.345 207 Y N 2.274 122.573 120.300 -0.002 0.000 2.310 207 Y HA 0.279 4.829 4.550 -0.000 0.000 0.326 207 Y C -1.310 174.585 175.900 -0.008 0.000 1.151 207 Y CA -2.511 55.586 58.100 -0.005 0.000 1.195 207 Y CB 0.497 38.956 38.460 -0.001 0.000 1.210 207 Y HN -0.015 nan 8.280 nan 0.000 0.483 208 P HA -0.036 nan 4.420 nan 0.000 0.273 208 P C -1.416 175.920 177.300 0.060 0.000 1.252 208 P CA 0.072 63.212 63.100 0.066 0.000 0.809 208 P CB 0.737 32.467 31.700 0.050 0.000 1.017 209 Q N -1.120 118.683 119.800 0.005 0.000 3.482 209 Q HA 0.155 4.495 4.340 -0.000 0.000 0.150 209 Q C -1.049 174.917 176.000 -0.057 0.000 0.936 209 Q CA -0.352 55.437 55.803 -0.023 0.000 1.338 209 Q CB -0.396 28.354 28.738 0.019 0.000 1.407 209 Q HN 0.224 nan 8.270 nan 0.000 0.638 210 I N 1.314 121.775 120.570 -0.182 0.000 3.076 210 I HA -0.192 3.978 4.170 -0.000 0.000 0.321 210 I C 1.263 177.419 176.117 0.064 0.000 1.216 210 I CA 1.264 62.444 61.300 -0.200 0.000 1.460 210 I CB 0.569 38.175 38.000 -0.656 0.000 1.313 210 I HN 0.682 nan 8.210 nan 0.000 0.546 211 S N 4.053 119.806 115.700 0.088 0.000 2.566 211 S HA 0.220 4.690 4.470 -0.000 0.000 0.234 211 S C 0.493 175.274 174.600 0.301 0.000 1.075 211 S CA 0.155 58.451 58.200 0.161 0.000 0.926 211 S CB 0.283 63.523 63.200 0.066 0.000 0.811 211 S HN 0.633 nan 8.310 nan 0.000 0.518 212 E N 1.214 121.533 120.200 0.197 0.000 2.272 212 E HA 0.515 4.865 4.350 -0.000 0.000 0.269 212 E C -1.575 175.003 176.600 -0.037 0.000 0.877 212 E CA -0.260 56.258 56.400 0.197 0.000 0.755 212 E CB 1.909 31.667 29.700 0.097 0.000 1.192 212 E HN 0.197 nan 8.360 nan 0.000 0.422 213 S N 0.521 116.174 115.700 -0.079 0.000 2.536 213 S HA 0.460 4.930 4.470 -0.000 0.000 0.287 213 S C -0.277 174.301 174.600 -0.037 0.000 1.101 213 S CA -0.419 57.609 58.200 -0.286 0.000 0.950 213 S CB 0.950 63.618 63.200 -0.887 0.000 1.056 213 S HN 0.417 nan 8.310 nan 0.000 0.481 214 S N 4.193 119.880 115.700 -0.022 0.000 2.941 214 S HA 0.365 4.835 4.470 -0.000 0.000 0.251 214 S C -0.351 174.274 174.600 0.042 0.000 1.029 214 S CA -0.547 57.671 58.200 0.031 0.000 1.062 214 S CB -0.124 63.093 63.200 0.029 0.000 0.977 214 S HN 0.519 nan 8.310 nan 0.000 0.552 215 L N 2.531 123.769 121.223 0.025 0.000 2.380 215 L HA 0.561 4.901 4.340 -0.000 0.000 0.273 215 L C -0.112 176.842 176.870 0.140 0.000 1.138 215 L CA 0.133 55.029 54.840 0.095 0.000 0.832 215 L CB 0.598 42.655 42.059 -0.003 0.000 1.124 215 L HN 0.473 nan 8.230 nan 0.000 0.454 216 L N 2.556 123.881 121.223 0.169 0.000 2.422 216 L HA 0.354 4.694 4.340 -0.000 0.000 0.264 216 L C 0.684 177.569 176.870 0.025 0.000 0.984 216 L CA -0.695 54.200 54.840 0.091 0.000 0.819 216 L CB 1.606 43.744 42.059 0.132 0.000 1.330 216 L HN 0.270 nan 8.230 nan 0.000 0.410 217 F N 0.502 120.358 119.950 -0.158 0.000 2.184 217 F HA -0.244 4.283 4.527 -0.000 0.000 0.301 217 F C 2.461 178.328 175.800 0.112 0.000 1.076 217 F CA 1.575 59.503 58.000 -0.121 0.000 1.295 217 F CB -0.418 38.462 39.000 -0.200 0.000 1.026 217 F HN 0.602 nan 8.300 nan 0.000 0.494 218 K N 0.697 121.247 120.400 0.250 0.000 2.034 218 K HA -0.274 4.046 4.320 -0.000 0.000 0.214 218 K C 1.700 178.397 176.600 0.162 0.000 1.051 218 K CA 2.245 58.631 56.287 0.164 0.000 0.931 218 K CB -0.402 32.167 32.500 0.115 0.000 0.715 218 K HN 0.156 nan 8.250 nan 0.000 0.446 219 D N 0.362 120.862 120.400 0.167 0.000 2.205 219 D HA -0.233 4.407 4.640 -0.000 0.000 0.190 219 D C 1.722 178.129 176.300 0.179 0.000 1.002 219 D CA 1.931 56.031 54.000 0.167 0.000 0.848 219 D CB -0.693 40.233 40.800 0.209 0.000 0.975 219 D HN 0.437 nan 8.370 nan 0.000 0.449 220 A N 0.369 123.320 122.820 0.217 0.000 2.298 220 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 220 A C 2.328 179.890 177.584 -0.038 0.000 1.193 220 A CA 0.724 52.786 52.037 0.042 0.000 0.697 220 A CB -0.862 17.918 19.000 -0.366 0.000 0.774 220 A HN 0.276 nan 8.150 nan 0.000 0.492 221 L N -0.986 120.293 121.223 0.093 0.000 2.156 221 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 221 L C 1.794 178.722 176.870 0.096 0.000 1.095 221 L CA 1.101 56.074 54.840 0.221 0.000 0.770 221 L CB -0.555 41.704 42.059 0.333 0.000 0.914 221 L HN 0.329 nan 8.230 nan 0.000 0.439 222 D N -0.099 120.230 120.400 -0.119 0.000 2.178 222 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 222 D C 1.471 177.537 176.300 -0.390 0.000 0.980 222 D CA 1.527 55.338 54.000 -0.315 0.000 0.842 222 D CB -0.061 40.426 40.800 -0.522 0.000 0.948 222 D HN 0.439 nan 8.370 nan 0.000 0.472 223 Y N -0.127 120.099 120.300 -0.124 0.000 2.462 223 Y HA 0.215 4.765 4.550 -0.000 0.000 0.293 223 Y C 1.032 176.896 175.900 -0.058 0.000 1.195 223 Y CA -0.189 57.819 58.100 -0.153 0.000 1.276 223 Y CB -0.228 37.951 38.460 -0.468 0.000 1.082 223 Y HN -0.188 nan 8.280 nan 0.000 0.514 224 M N -0.908 118.720 119.600 0.046 0.000 2.658 224 M HA 0.341 4.821 4.480 -0.000 0.000 0.295 224 M C -0.610 175.646 176.300 -0.074 0.000 1.248 224 M CA -0.911 54.432 55.300 0.072 0.000 0.843 224 M CB 2.119 34.815 32.600 0.159 0.000 1.749 224 M HN -0.095 nan 8.290 nan 0.000 0.464 225 E N 1.417 121.584 120.200 -0.055 0.000 2.316 225 E HA 0.106 4.456 4.350 -0.000 0.000 0.275 225 E C -0.065 176.323 176.600 -0.352 0.000 1.029 225 E CA -0.034 56.277 56.400 -0.147 0.000 0.871 225 E CB 1.068 30.742 29.700 -0.043 0.000 1.022 225 E HN 0.491 nan 8.360 nan 0.000 0.418 226 K N 1.376 121.440 120.400 -0.560 0.000 2.633 226 K HA -0.066 4.254 4.320 -0.000 0.000 0.193 226 K C 1.167 177.680 176.600 -0.146 0.000 1.033 226 K CA 0.624 56.426 56.287 -0.809 0.000 0.980 226 K CB 0.199 32.399 32.500 -0.501 0.000 0.800 226 K HN 0.311 nan 8.250 nan 0.000 0.493 227 T N 0.059 114.577 114.554 -0.060 0.000 2.978 227 T HA -0.013 4.337 4.350 -0.000 0.000 0.248 227 T C 0.445 175.203 174.700 0.096 0.000 1.018 227 T CA -0.053 62.070 62.100 0.038 0.000 1.026 227 T CB 0.326 69.198 68.868 0.007 0.000 1.032 227 T HN 0.288 nan 8.240 nan 0.000 0.485 228 S N 1.928 117.693 115.700 0.109 0.000 2.560 228 S HA 0.092 4.562 4.470 -0.000 0.000 0.284 228 S C 1.631 176.353 174.600 0.204 0.000 1.327 228 S CA 0.081 58.365 58.200 0.140 0.000 1.055 228 S CB 1.141 64.424 63.200 0.137 0.000 0.868 228 S HN 0.402 nan 8.310 nan 0.000 0.506 229 S N 0.693 116.490 115.700 0.163 0.000 2.442 229 S HA -0.198 4.272 4.470 -0.000 0.000 0.236 229 S C 1.216 175.946 174.600 0.217 0.000 1.007 229 S CA 1.254 59.556 58.200 0.170 0.000 0.965 229 S CB -0.590 62.685 63.200 0.124 0.000 0.773 229 S HN 0.806 nan 8.310 nan 0.000 0.504 230 D N 0.619 121.166 120.400 0.244 0.000 2.117 230 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 230 D C 1.652 178.230 176.300 0.464 0.000 0.982 230 D CA 1.028 55.229 54.000 0.335 0.000 0.828 230 D CB -0.517 40.461 40.800 0.297 0.000 0.967 230 D HN 0.481 nan 8.370 nan 0.000 0.464 231 Y N 1.506 121.955 120.300 0.249 0.000 2.128 231 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 231 Y C 1.934 178.012 175.900 0.296 0.000 1.154 231 Y CA 1.783 60.032 58.100 0.248 0.000 1.149 231 Y CB -0.619 37.939 38.460 0.163 0.000 0.976 231 Y HN -0.013 nan 8.280 nan 0.000 0.505 232 N N 0.459 119.331 118.700 0.286 0.000 2.094 232 N HA -0.234 4.506 4.740 -0.000 0.000 0.191 232 N C 2.127 177.723 175.510 0.144 0.000 1.023 232 N CA 1.525 54.734 53.050 0.265 0.000 0.857 232 N CB -0.775 37.908 38.487 0.326 0.000 1.013 232 N HN 0.462 nan 8.380 nan 0.000 0.426 233 L N -0.809 120.493 121.223 0.132 0.000 1.994 233 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 233 L C 1.930 178.743 176.870 -0.095 0.000 1.071 233 L CA 1.389 56.199 54.840 -0.049 0.000 0.745 233 L CB -0.277 41.709 42.059 -0.123 0.000 0.892 233 L HN 0.197 nan 8.230 nan 0.000 0.431 234 W N 0.374 121.695 121.300 0.035 0.000 2.358 234 W HA -0.237 4.423 4.660 -0.000 0.000 0.303 234 W C 2.635 179.070 176.519 -0.140 0.000 1.208 234 W CA 1.378 58.776 57.345 0.089 0.000 1.274 234 W CB -0.528 29.018 29.460 0.143 0.000 1.138 234 W HN 0.081 nan 8.180 nan 0.000 0.515 235 K N 0.888 121.218 120.400 -0.117 0.000 1.969 235 K HA -0.221 4.099 4.320 -0.000 0.000 0.216 235 K C 1.963 178.276 176.600 -0.478 0.000 1.048 235 K CA 1.882 57.971 56.287 -0.330 0.000 0.948 235 K CB -1.294 30.956 32.500 -0.416 0.000 0.726 235 K HN 0.064 nan 8.250 nan 0.000 0.442 236 L N 0.795 121.590 121.223 -0.714 0.000 2.081 236 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 236 L C 1.887 178.275 176.870 -0.802 0.000 1.080 236 L CA 2.095 56.278 54.840 -1.094 0.000 0.754 236 L CB -0.867 40.371 42.059 -1.369 0.000 0.893 236 L HN 0.256 nan 8.230 nan 0.000 0.433 237 S N -1.319 114.003 115.700 -0.630 0.000 2.423 237 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 237 S C 2.043 176.176 174.600 -0.779 0.000 1.014 237 S CA 1.180 58.938 58.200 -0.736 0.000 0.965 237 S CB -0.336 62.309 63.200 -0.924 0.000 0.785 237 S HN 0.689 nan 8.310 nan 0.000 0.495 238 S N 1.488 116.895 115.700 -0.489 0.000 2.336 238 S HA 0.056 4.526 4.470 -0.000 0.000 0.216 238 S C 1.806 176.229 174.600 -0.294 0.000 1.032 238 S CA 0.628 58.685 58.200 -0.238 0.000 0.973 238 S CB -0.476 62.673 63.200 -0.086 0.000 0.888 238 S HN 0.443 nan 8.310 nan 0.000 0.455 239 I N 1.578 121.918 120.570 -0.384 0.000 2.181 239 I HA -0.266 3.904 4.170 -0.000 0.000 0.247 239 I C 2.073 177.911 176.117 -0.464 0.000 1.081 239 I CA 1.556 62.621 61.300 -0.392 0.000 1.340 239 I CB -0.350 37.344 38.000 -0.510 0.000 1.036 239 I HN 0.369 nan 8.210 nan 0.000 0.417 240 L N -1.646 119.163 121.223 -0.689 0.000 2.307 240 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 240 L C 1.994 178.323 176.870 -0.901 0.000 1.099 240 L CA 0.912 55.148 54.840 -1.007 0.000 0.816 240 L CB -0.237 40.900 42.059 -1.537 0.000 0.952 240 L HN 0.142 nan 8.230 nan 0.000 0.455 241 F N -1.415 118.325 119.950 -0.349 0.000 2.557 241 F HA 0.122 4.649 4.527 -0.000 0.000 0.278 241 F C 0.803 176.578 175.800 -0.041 0.000 1.051 241 F CA -0.769 57.134 58.000 -0.161 0.000 1.357 241 F CB 0.209 39.082 39.000 -0.211 0.000 1.104 241 F HN -0.151 nan 8.300 nan 0.000 0.654 242 D N 3.745 124.230 120.400 0.141 0.000 2.488 242 D HA 0.030 4.670 4.640 -0.000 0.000 0.238 242 D C -2.094 174.255 176.300 0.081 0.000 1.138 242 D CA -0.798 53.287 54.000 0.142 0.000 0.873 242 D CB 0.141 41.009 40.800 0.112 0.000 1.183 242 D HN 0.016 nan 8.370 nan 0.000 0.458 243 P HA 0.011 nan 4.420 nan 0.000 0.269 243 P C -0.407 176.920 177.300 0.045 0.000 1.209 243 P CA -0.279 62.862 63.100 0.068 0.000 0.776 243 P CB 0.803 32.548 31.700 0.075 0.000 0.876 244 V N 2.469 122.405 119.914 0.036 0.000 2.617 244 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 244 V C 0.746 176.868 176.094 0.046 0.000 1.048 244 V CA -0.268 62.051 62.300 0.032 0.000 0.964 244 V CB 1.455 33.296 31.823 0.029 0.000 1.004 244 V HN 0.756 nan 8.190 nan 0.000 0.466 245 S N 2.744 118.468 115.700 0.040 0.000 2.472 245 S HA 0.667 5.137 4.470 -0.000 0.000 0.303 245 S C -1.193 173.435 174.600 0.047 0.000 1.099 245 S CA -0.633 57.587 58.200 0.034 0.000 1.077 245 S CB 1.305 64.501 63.200 -0.005 0.000 1.031 245 S HN 0.594 nan 8.310 nan 0.000 0.487 246 Y N 4.273 124.512 120.300 -0.102 0.000 2.447 246 Y HA 0.411 4.961 4.550 -0.000 0.000 0.325 246 Y C -1.625 174.142 175.900 -0.222 0.000 0.976 246 Y CA -2.091 55.908 58.100 -0.168 0.000 1.280 246 Y CB 1.409 39.815 38.460 -0.091 0.000 1.104 246 Y HN 0.606 nan 8.280 nan 0.000 0.486 247 P HA -0.179 nan 4.420 nan 0.000 0.216 247 P C -0.395 176.618 177.300 -0.479 0.000 1.150 247 P CA 1.228 63.953 63.100 -0.625 0.000 0.837 247 P CB 0.191 31.434 31.700 -0.762 0.000 0.786 248 Y N 0.987 121.010 120.300 -0.462 0.000 2.359 248 Y HA 0.228 4.778 4.550 -0.000 0.000 0.334 248 Y C 1.261 177.156 175.900 -0.009 0.000 1.058 248 Y CA -1.224 56.740 58.100 -0.227 0.000 1.244 248 Y CB 0.593 38.903 38.460 -0.251 0.000 1.187 248 Y HN -0.255 nan 8.280 nan 0.000 0.510 249 K N 2.655 123.161 120.400 0.177 0.000 2.350 249 K HA 0.209 4.529 4.320 -0.000 0.000 0.279 249 K C -0.340 176.368 176.600 0.180 0.000 1.027 249 K CA -0.239 56.141 56.287 0.155 0.000 0.969 249 K CB 0.681 33.239 32.500 0.096 0.000 0.954 249 K HN 0.598 nan 8.250 nan 0.000 0.474 250 T N 2.057 116.710 114.554 0.164 0.000 2.829 250 T HA 0.063 4.413 4.350 -0.000 0.000 0.282 250 T C 0.765 175.512 174.700 0.078 0.000 0.990 250 T CA -0.832 61.345 62.100 0.129 0.000 1.028 250 T CB 1.198 70.130 68.868 0.107 0.000 0.951 250 T HN 0.464 nan 8.240 nan 0.000 0.460 251 D N 1.678 122.115 120.400 0.062 0.000 2.149 251 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 251 D C 0.882 177.203 176.300 0.034 0.000 1.001 251 D CA 1.591 55.616 54.000 0.042 0.000 0.849 251 D CB 0.191 41.010 40.800 0.032 0.000 0.939 251 D HN 0.470 nan 8.370 nan 0.000 0.449 252 N N 0.102 118.820 118.700 0.031 0.000 2.328 252 N HA -0.014 4.726 4.740 -0.000 0.000 0.299 252 N C -0.303 175.220 175.510 0.022 0.000 1.179 252 N CA -0.420 52.643 53.050 0.021 0.000 0.793 252 N CB 2.328 40.822 38.487 0.012 0.000 1.366 252 N HN -0.293 nan 8.380 nan 0.000 0.493 253 D N 0.427 120.837 120.400 0.017 0.000 2.350 253 D HA 0.054 4.694 4.640 -0.000 0.000 0.213 253 D C 0.606 176.908 176.300 0.004 0.000 1.031 253 D CA 0.601 54.611 54.000 0.016 0.000 0.861 253 D CB 0.660 41.471 40.800 0.017 0.000 0.926 253 D HN 0.582 nan 8.370 nan 0.000 0.520 254 Q N -0.328 119.471 119.800 -0.001 0.000 2.354 254 Q HA 0.016 4.356 4.340 -0.000 0.000 0.203 254 Q C 2.225 178.213 176.000 -0.020 0.000 0.933 254 Q CA 0.396 56.194 55.803 -0.010 0.000 0.901 254 Q CB 0.713 29.446 28.738 -0.009 0.000 1.007 254 Q HN 0.125 nan 8.270 nan 0.000 0.495 255 V N 1.466 121.369 119.914 -0.018 0.000 2.488 255 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 255 V C 2.274 178.328 176.094 -0.066 0.000 1.046 255 V CA 1.578 63.858 62.300 -0.033 0.000 1.053 255 V CB -0.407 31.407 31.823 -0.014 0.000 0.679 255 V HN 0.281 nan 8.190 nan 0.000 0.458 256 K N -0.280 120.092 120.400 -0.047 0.000 2.001 256 K HA -0.238 4.082 4.320 -0.000 0.000 0.214 256 K C 2.335 178.868 176.600 -0.111 0.000 1.050 256 K CA 1.857 58.096 56.287 -0.079 0.000 0.934 256 K CB -0.213 32.288 32.500 0.002 0.000 0.718 256 K HN 0.171 nan 8.250 nan 0.000 0.443 257 M N 0.630 120.196 119.600 -0.055 0.000 2.113 257 M HA -0.245 4.235 4.480 -0.000 0.000 0.255 257 M C 2.407 178.667 176.300 -0.067 0.000 1.073 257 M CA 2.078 57.351 55.300 -0.045 0.000 1.091 257 M CB -1.462 31.124 32.600 -0.023 0.000 1.309 257 M HN 0.370 nan 8.290 nan 0.000 0.407 258 A N -0.081 122.695 122.820 -0.073 0.000 1.908 258 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 258 A C 2.316 179.829 177.584 -0.117 0.000 1.181 258 A CA 1.571 53.562 52.037 -0.077 0.000 0.627 258 A CB -0.923 18.038 19.000 -0.065 0.000 0.818 258 A HN 0.526 nan 8.150 nan 0.000 0.445 259 L N -0.839 120.262 121.223 -0.204 0.000 2.141 259 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 259 L C 2.447 179.138 176.870 -0.300 0.000 1.094 259 L CA 0.709 55.350 54.840 -0.333 0.000 0.763 259 L CB -0.483 41.163 42.059 -0.688 0.000 0.908 259 L HN 0.365 nan 8.230 nan 0.000 0.437 260 L N -0.030 121.054 121.223 -0.231 0.000 2.141 260 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 260 L C 2.688 179.534 176.870 -0.040 0.000 1.094 260 L CA 1.221 55.997 54.840 -0.107 0.000 0.763 260 L CB -0.447 41.580 42.059 -0.053 0.000 0.908 260 L HN 0.268 nan 8.230 nan 0.000 0.437 261 K N 0.083 120.461 120.400 -0.037 0.000 2.062 261 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 261 K C 2.166 178.785 176.600 0.031 0.000 1.051 261 K CA 0.898 57.191 56.287 0.010 0.000 0.941 261 K CB 0.209 32.712 32.500 0.005 0.000 0.719 261 K HN -0.001 nan 8.250 nan 0.000 0.440 262 K N 1.277 121.670 120.400 -0.011 0.000 2.057 262 K HA -0.159 4.160 4.320 -0.000 0.000 0.207 262 K C 1.987 178.631 176.600 0.073 0.000 1.049 262 K CA 1.423 57.719 56.287 0.016 0.000 0.931 262 K CB -0.365 32.123 32.500 -0.020 0.000 0.714 262 K HN 0.219 nan 8.250 nan 0.000 0.440 263 E N 1.193 121.416 120.200 0.038 0.000 2.021 263 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 263 E C 2.126 178.757 176.600 0.053 0.000 1.015 263 E CA 1.615 58.051 56.400 0.061 0.000 0.824 263 E CB -0.155 29.584 29.700 0.065 0.000 0.762 263 E HN 0.193 nan 8.360 nan 0.000 0.454 264 R N -0.643 119.877 120.500 0.034 0.000 2.091 264 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 264 R C 2.637 178.941 176.300 0.007 0.000 1.136 264 R CA 1.837 57.934 56.100 -0.004 0.000 0.959 264 R CB -0.550 29.739 30.300 -0.018 0.000 0.856 264 R HN 0.461 nan 8.270 nan 0.000 0.437 265 H N -0.101 118.956 119.070 -0.022 0.000 2.387 265 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 265 H C 2.117 177.438 175.328 -0.012 0.000 1.090 265 H CA 1.765 57.805 56.048 -0.014 0.000 1.332 265 H CB -0.447 29.315 29.762 -0.000 0.000 1.386 265 H HN 0.375 nan 8.280 nan 0.000 0.516 266 C N 1.623 121.002 119.300 0.131 0.000 2.446 266 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 266 C C 3.002 177.993 174.990 0.000 0.000 1.275 266 C CA 0.521 59.588 59.018 0.081 0.000 1.727 266 C CB -0.829 26.974 27.740 0.105 0.000 2.010 266 C HN 0.506 nan 8.230 nan 0.000 0.486 267 R N 0.544 121.039 120.500 -0.008 0.000 2.062 267 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 267 R C 2.046 178.331 176.300 -0.025 0.000 1.136 267 R CA 1.282 57.373 56.100 -0.015 0.000 0.948 267 R CB -1.601 28.673 30.300 -0.044 0.000 0.845 267 R HN 0.551 nan 8.270 nan 0.000 0.430 268 L N 1.022 122.187 121.223 -0.097 0.000 2.042 268 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 268 L C 2.316 179.178 176.870 -0.013 0.000 1.076 268 L CA 2.264 57.051 54.840 -0.089 0.000 0.749 268 L CB -1.119 40.845 42.059 -0.158 0.000 0.893 268 L HN 0.180 nan 8.230 nan 0.000 0.432 269 T N -1.898 112.564 114.554 -0.154 0.000 2.867 269 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 269 T C 1.901 176.568 174.700 -0.055 0.000 1.057 269 T CA 1.541 63.540 62.100 -0.168 0.000 1.136 269 T CB -0.220 68.454 68.868 -0.323 0.000 0.874 269 T HN 0.552 nan 8.240 nan 0.000 0.466 270 S N -0.277 115.420 115.700 -0.004 0.000 2.406 270 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 270 S C 1.362 176.001 174.600 0.064 0.000 1.020 270 S CA 0.921 59.135 58.200 0.023 0.000 0.965 270 S CB -0.364 62.859 63.200 0.038 0.000 0.798 270 S HN 0.774 nan 8.310 nan 0.000 0.488 271 W N 2.370 123.620 121.300 -0.083 0.000 2.407 271 W HA 0.069 4.729 4.660 -0.000 0.000 0.305 271 W C 1.611 178.084 176.519 -0.078 0.000 1.196 271 W CA 0.795 58.096 57.345 -0.074 0.000 1.311 271 W CB -0.386 29.022 29.460 -0.088 0.000 1.135 271 W HN 0.122 nan 8.180 nan 0.000 0.514 272 I N 0.552 121.222 120.570 0.167 0.000 2.315 272 I HA -0.334 3.836 4.170 -0.000 0.000 0.251 272 I C 1.950 177.912 176.117 -0.259 0.000 1.125 272 I CA 1.339 62.583 61.300 -0.094 0.000 1.392 272 I CB -0.859 37.145 38.000 0.007 0.000 1.065 272 I HN -0.130 nan 8.210 nan 0.000 0.424 273 V N -0.078 119.732 119.914 -0.174 0.000 2.667 273 V HA -0.196 3.924 4.120 -0.000 0.000 0.252 273 V C 2.415 178.388 176.094 -0.202 0.000 1.065 273 V CA 1.638 63.837 62.300 -0.168 0.000 1.083 273 V CB -0.434 31.326 31.823 -0.106 0.000 0.692 273 V HN 0.367 nan 8.190 nan 0.000 0.468 274 S N -0.233 115.307 115.700 -0.268 0.000 2.348 274 S HA -0.215 4.255 4.470 -0.000 0.000 0.221 274 S C 2.041 176.447 174.600 -0.323 0.000 1.033 274 S CA 1.317 59.352 58.200 -0.274 0.000 1.010 274 S CB -0.313 62.682 63.200 -0.341 0.000 0.891 274 S HN 0.592 nan 8.310 nan 0.000 0.442 275 Q N 1.421 120.916 119.800 -0.509 0.000 1.975 275 Q HA -0.120 4.220 4.340 -0.000 0.000 0.205 275 Q C 2.432 178.258 176.000 -0.291 0.000 0.990 275 Q CA 1.546 57.076 55.803 -0.456 0.000 0.845 275 Q CB -1.024 27.315 28.738 -0.665 0.000 0.913 275 Q HN 0.802 nan 8.270 nan 0.000 0.420 276 I N -1.865 118.539 120.570 -0.276 0.000 2.756 276 I HA 0.004 4.174 4.170 -0.000 0.000 0.262 276 I C 1.950 177.987 176.117 -0.134 0.000 1.225 276 I CA 1.017 62.204 61.300 -0.188 0.000 1.472 276 I CB -0.972 36.920 38.000 -0.180 0.000 1.094 276 I HN 0.036 nan 8.210 nan 0.000 0.454 277 G N 3.387 112.101 108.800 -0.143 0.000 2.875 277 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.227 277 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.227 277 G C -0.103 174.751 174.900 -0.076 0.000 1.259 277 G CA 1.864 46.903 45.100 -0.101 0.000 0.780 277 G HN 0.414 nan 8.290 nan 0.000 0.685 278 P HA -0.187 nan 4.420 nan 0.000 0.216 278 P C 1.574 178.847 177.300 -0.046 0.000 1.157 278 P CA 2.106 65.174 63.100 -0.053 0.000 0.880 278 P CB -0.251 31.417 31.700 -0.052 0.000 0.791 279 E N -0.285 119.885 120.200 -0.050 0.000 2.065 279 E HA -0.209 4.141 4.350 -0.000 0.000 0.201 279 E C 2.078 178.675 176.600 -0.005 0.000 1.016 279 E CA 1.551 57.933 56.400 -0.030 0.000 0.818 279 E CB -0.360 29.322 29.700 -0.029 0.000 0.749 279 E HN 0.025 nan 8.360 nan 0.000 0.453 280 I N 1.004 121.572 120.570 -0.003 0.000 2.252 280 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 280 I C 2.343 178.437 176.117 -0.038 0.000 1.102 280 I CA 1.333 62.640 61.300 0.012 0.000 1.385 280 I CB -1.226 36.760 38.000 -0.023 0.000 1.064 280 I HN 0.243 nan 8.210 nan 0.000 0.414 281 E N 0.414 120.580 120.200 -0.057 0.000 2.118 281 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 281 E C 2.131 178.701 176.600 -0.050 0.000 0.992 281 E CA 1.107 57.467 56.400 -0.067 0.000 0.804 281 E CB 0.073 29.745 29.700 -0.046 0.000 0.741 281 E HN 0.266 nan 8.360 nan 0.000 0.458 282 E N 0.903 121.082 120.200 -0.035 0.000 2.031 282 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 282 E C 1.809 178.394 176.600 -0.025 0.000 0.994 282 E CA 1.266 57.650 56.400 -0.028 0.000 0.800 282 E CB -0.002 29.682 29.700 -0.027 0.000 0.752 282 E HN 0.159 nan 8.360 nan 0.000 0.447 283 K N 0.049 120.439 120.400 -0.017 0.000 2.152 283 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 283 K C 2.279 178.874 176.600 -0.009 0.000 1.048 283 K CA 0.984 57.270 56.287 -0.001 0.000 0.933 283 K CB -0.120 32.411 32.500 0.052 0.000 0.721 283 K HN 0.191 nan 8.250 nan 0.000 0.447 284 I N 0.249 120.790 120.570 -0.049 0.000 2.439 284 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 284 I C 2.528 178.617 176.117 -0.047 0.000 1.139 284 I CA 0.747 61.991 61.300 -0.093 0.000 1.438 284 I CB -0.181 37.682 38.000 -0.229 0.000 1.085 284 I HN 0.142 nan 8.210 nan 0.000 0.427 285 R N 1.172 121.652 120.500 -0.034 0.000 2.091 285 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 285 R C 1.738 178.034 176.300 -0.007 0.000 1.136 285 R CA 1.769 57.860 56.100 -0.015 0.000 0.959 285 R CB -0.067 30.225 30.300 -0.014 0.000 0.856 285 R HN 0.443 nan 8.270 nan 0.000 0.437 286 N N 0.078 118.773 118.700 -0.008 0.000 2.392 286 N HA -0.053 4.687 4.740 -0.000 0.000 0.177 286 N C 0.203 175.715 175.510 0.003 0.000 1.066 286 N CA 0.545 53.593 53.050 -0.004 0.000 0.895 286 N CB 0.080 38.561 38.487 -0.009 0.000 0.988 286 N HN 0.106 nan 8.380 nan 0.000 0.457 287 S N 0.179 115.884 115.700 0.008 0.000 2.563 287 S HA 0.080 4.550 4.470 -0.000 0.000 0.294 287 S C 0.852 175.464 174.600 0.021 0.000 1.279 287 S CA -0.342 57.870 58.200 0.020 0.000 1.069 287 S CB 0.699 63.917 63.200 0.031 0.000 0.828 287 S HN 0.101 nan 8.310 nan 0.000 0.497 288 S N 1.840 117.552 115.700 0.020 0.000 2.554 288 S HA 0.212 4.682 4.470 -0.000 0.000 0.226 288 S C 0.346 174.959 174.600 0.022 0.000 0.980 288 S CA -0.602 57.609 58.200 0.018 0.000 0.939 288 S CB -0.373 62.834 63.200 0.011 0.000 0.832 288 S HN 0.859 nan 8.310 nan 0.000 0.486 289 N N 1.307 120.024 118.700 0.029 0.000 2.284 289 N HA 0.178 4.918 4.740 -0.000 0.000 0.300 289 N C 0.368 175.908 175.510 0.050 0.000 1.047 289 N CA -0.263 52.806 53.050 0.033 0.000 0.821 289 N CB 1.505 40.007 38.487 0.025 0.000 1.337 289 N HN -0.115 nan 8.380 nan 0.000 0.482 290 E N 2.542 122.773 120.200 0.052 0.000 2.017 290 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 290 E C 1.602 178.257 176.600 0.090 0.000 0.997 290 E CA 1.362 57.804 56.400 0.070 0.000 0.804 290 E CB -0.019 29.714 29.700 0.055 0.000 0.757 290 E HN 0.631 nan 8.360 nan 0.000 0.448 291 I N 1.802 122.416 120.570 0.074 0.000 2.315 291 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 291 I C 2.425 178.613 176.117 0.118 0.000 1.125 291 I CA 1.267 62.618 61.300 0.086 0.000 1.392 291 I CB -0.524 37.510 38.000 0.057 0.000 1.065 291 I HN 0.152 nan 8.210 nan 0.000 0.424 292 E N 0.508 120.767 120.200 0.098 0.000 2.152 292 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 292 E C 2.068 178.777 176.600 0.181 0.000 0.983 292 E CA 0.919 57.389 56.400 0.117 0.000 0.818 292 E CB 0.077 29.820 29.700 0.072 0.000 0.758 292 E HN 0.637 nan 8.360 nan 0.000 0.467 293 Q N 0.164 120.052 119.800 0.146 0.000 2.096 293 Q HA -0.072 4.268 4.340 -0.000 0.000 0.197 293 Q C 2.372 178.516 176.000 0.241 0.000 0.964 293 Q CA 0.960 56.836 55.803 0.121 0.000 0.838 293 Q CB -0.040 28.779 28.738 0.134 0.000 0.906 293 Q HN 0.353 nan 8.270 nan 0.000 0.444 294 I N 0.562 121.297 120.570 0.276 0.000 2.248 294 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 294 I C 2.216 178.478 176.117 0.243 0.000 1.107 294 I CA 1.372 62.836 61.300 0.272 0.000 1.373 294 I CB -0.265 37.828 38.000 0.155 0.000 1.055 294 I HN 0.170 nan 8.210 nan 0.000 0.418 295 F N 1.448 121.446 119.950 0.079 0.000 2.113 295 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 295 F C 2.246 178.060 175.800 0.023 0.000 1.103 295 F CA 1.517 59.538 58.000 0.036 0.000 1.248 295 F CB -0.254 38.761 39.000 0.025 0.000 0.999 295 F HN -0.148 nan 8.300 nan 0.000 0.475 296 L N -0.860 120.444 121.223 0.136 0.000 2.079 296 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 296 L C 2.310 179.081 176.870 -0.166 0.000 1.081 296 L CA 1.524 56.335 54.840 -0.047 0.000 0.752 296 L CB -0.918 41.118 42.059 -0.039 0.000 0.896 296 L HN 0.218 nan 8.230 nan 0.000 0.433 297 Y N -0.437 119.835 120.300 -0.047 0.000 2.242 297 Y HA -0.203 4.347 4.550 -0.000 0.000 0.291 297 Y C 2.411 178.252 175.900 -0.099 0.000 1.137 297 Y CA 0.890 58.957 58.100 -0.056 0.000 1.181 297 Y CB -0.165 38.277 38.460 -0.031 0.000 0.989 297 Y HN 0.069 nan 8.280 nan 0.000 0.527 298 L N -0.545 120.676 121.223 -0.004 0.000 2.191 298 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 298 L C 2.090 178.893 176.870 -0.111 0.000 1.103 298 L CA 0.958 55.761 54.840 -0.062 0.000 0.769 298 L CB -0.509 41.435 42.059 -0.193 0.000 0.908 298 L HN 0.331 nan 8.230 nan 0.000 0.438 299 L N -0.486 120.565 121.223 -0.286 0.000 2.275 299 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 299 L C 1.926 178.690 176.870 -0.178 0.000 1.119 299 L CA 0.854 55.511 54.840 -0.304 0.000 0.790 299 L CB -0.020 41.804 42.059 -0.391 0.000 0.919 299 L HN 0.330 nan 8.230 nan 0.000 0.443 300 L N -0.721 120.439 121.223 -0.105 0.000 2.628 300 L HA 0.088 4.428 4.340 -0.000 0.000 0.229 300 L C 0.646 177.491 176.870 -0.041 0.000 1.137 300 L CA -0.106 54.692 54.840 -0.069 0.000 0.909 300 L CB -0.110 41.934 42.059 -0.025 0.000 1.137 300 L HN 0.339 nan 8.230 nan 0.000 0.470 301 N N 0.943 119.625 118.700 -0.030 0.000 2.776 301 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 301 N C -0.152 175.383 175.510 0.042 0.000 1.112 301 N CA 0.622 53.674 53.050 0.003 0.000 0.733 301 N CB -1.081 37.365 38.487 -0.068 0.000 1.097 301 N HN 0.270 nan 8.380 nan 0.000 0.558 302 D N 0.255 120.691 120.400 0.060 0.000 2.493 302 D HA 0.297 4.937 4.640 -0.000 0.000 0.235 302 D C 1.302 177.620 176.300 0.031 0.000 1.117 302 D CA -0.365 53.666 54.000 0.051 0.000 0.930 302 D CB 0.545 41.391 40.800 0.077 0.000 1.010 302 D HN 0.037 nan 8.370 nan 0.000 0.514 303 V N 2.885 122.814 119.914 0.025 0.000 2.295 303 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 303 V C 2.554 178.616 176.094 -0.052 0.000 1.049 303 V CA 1.111 63.407 62.300 -0.007 0.000 1.024 303 V CB -0.306 31.521 31.823 0.007 0.000 0.648 303 V HN 0.425 nan 8.190 nan 0.000 0.447 304 V N -0.220 119.663 119.914 -0.051 0.000 2.332 304 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 304 V C 2.561 178.577 176.094 -0.129 0.000 1.055 304 V CA 2.332 64.585 62.300 -0.077 0.000 1.038 304 V CB -0.799 30.990 31.823 -0.058 0.000 0.651 304 V HN 0.440 nan 8.190 nan 0.000 0.450 305 R N -0.564 119.832 120.500 -0.173 0.000 2.115 305 R HA -0.061 4.279 4.340 -0.000 0.000 0.226 305 R C 2.343 178.391 176.300 -0.420 0.000 1.100 305 R CA 1.219 57.116 56.100 -0.338 0.000 0.980 305 R CB -0.324 29.690 30.300 -0.478 0.000 0.875 305 R HN 0.548 nan 8.270 nan 0.000 0.445 306 A N -0.281 122.386 122.820 -0.255 0.000 1.873 306 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 306 A C 2.149 179.663 177.584 -0.117 0.000 1.186 306 A CA 1.659 53.614 52.037 -0.137 0.000 0.616 306 A CB -0.642 18.342 19.000 -0.026 0.000 0.823 306 A HN 0.290 nan 8.150 nan 0.000 0.442 307 S N -0.584 115.045 115.700 -0.117 0.000 2.359 307 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 307 S C 2.074 176.611 174.600 -0.106 0.000 1.035 307 S CA 1.893 60.028 58.200 -0.108 0.000 1.018 307 S CB -0.265 62.870 63.200 -0.109 0.000 0.876 307 S HN 0.605 nan 8.310 nan 0.000 0.448 308 K N 0.297 120.621 120.400 -0.126 0.000 2.002 308 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 308 K C 2.084 178.620 176.600 -0.107 0.000 1.048 308 K CA 1.323 57.540 56.287 -0.116 0.000 0.930 308 K CB -0.453 31.967 32.500 -0.134 0.000 0.714 308 K HN 0.235 nan 8.250 nan 0.000 0.438 309 L N 1.392 122.531 121.223 -0.141 0.000 2.042 309 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 309 L C 2.183 179.031 176.870 -0.038 0.000 1.076 309 L CA 1.977 56.766 54.840 -0.085 0.000 0.749 309 L CB -0.896 41.117 42.059 -0.077 0.000 0.893 309 L HN 0.167 nan 8.230 nan 0.000 0.432 310 A N -0.164 122.632 122.820 -0.040 0.000 1.883 310 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 310 A C 2.213 179.779 177.584 -0.030 0.000 1.186 310 A CA 2.078 54.102 52.037 -0.022 0.000 0.624 310 A CB -0.833 18.147 19.000 -0.033 0.000 0.822 310 A HN 0.449 nan 8.150 nan 0.000 0.444 311 I N 0.275 120.815 120.570 -0.050 0.000 2.151 311 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 311 I C 2.358 178.453 176.117 -0.036 0.000 1.080 311 I CA 1.953 63.223 61.300 -0.051 0.000 1.339 311 I CB -1.601 36.362 38.000 -0.061 0.000 1.039 311 I HN 0.502 nan 8.210 nan 0.000 0.409 312 E N 0.468 120.648 120.200 -0.033 0.000 2.204 312 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 312 E C 1.735 178.330 176.600 -0.008 0.000 0.989 312 E CA 1.384 57.771 56.400 -0.022 0.000 0.824 312 E CB -0.084 29.602 29.700 -0.023 0.000 0.756 312 E HN 0.508 nan 8.360 nan 0.000 0.477 313 S N 0.432 116.131 115.700 -0.002 0.000 2.660 313 S HA 0.175 4.645 4.470 -0.000 0.000 0.227 313 S C 0.821 175.428 174.600 0.012 0.000 0.948 313 S CA 0.059 58.266 58.200 0.011 0.000 0.948 313 S CB 0.367 63.581 63.200 0.023 0.000 0.779 313 S HN 0.105 nan 8.310 nan 0.000 0.487 314 K N 1.302 121.704 120.400 0.003 0.000 3.547 314 K HA -0.172 4.148 4.320 -0.000 0.000 0.309 314 K C -0.913 175.698 176.600 0.018 0.000 1.324 314 K CA 1.074 57.364 56.287 0.005 0.000 0.988 314 K CB -2.514 29.994 32.500 0.012 0.000 1.261 314 K HN 0.500 nan 8.250 nan 0.000 0.444 315 N N 0.525 119.238 118.700 0.021 0.000 3.245 315 N HA 0.147 4.887 4.740 -0.000 0.000 0.296 315 N C 1.121 176.642 175.510 0.018 0.000 1.254 315 N CA 0.729 53.805 53.050 0.043 0.000 1.190 315 N CB 0.545 39.059 38.487 0.045 0.000 1.460 315 N HN 0.456 nan 8.380 nan 0.000 0.538 316 G N 0.223 109.012 108.800 -0.017 0.000 2.404 316 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 316 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 316 G C 1.228 176.056 174.900 -0.121 0.000 1.174 316 G CA 0.777 45.814 45.100 -0.104 0.000 0.780 316 G HN 0.486 nan 8.290 nan 0.000 0.537 317 H N -0.191 118.877 119.070 -0.003 0.000 2.290 317 H HA 0.035 4.591 4.556 -0.000 0.000 0.298 317 H C 2.472 177.781 175.328 -0.031 0.000 1.087 317 H CA 1.325 57.372 56.048 -0.001 0.000 1.291 317 H CB -0.312 29.476 29.762 0.044 0.000 1.369 317 H HN 0.207 nan 8.280 nan 0.000 0.492 318 L N -0.228 121.069 121.223 0.123 0.000 2.021 318 L HA -0.307 4.033 4.340 -0.000 0.000 0.215 318 L C 2.573 179.402 176.870 -0.068 0.000 1.074 318 L CA 1.632 56.485 54.840 0.021 0.000 0.760 318 L CB -0.407 41.681 42.059 0.048 0.000 0.889 318 L HN 0.311 nan 8.230 nan 0.000 0.433 319 S N -1.032 114.630 115.700 -0.062 0.000 2.374 319 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 319 S C 1.846 176.343 174.600 -0.172 0.000 1.037 319 S CA 1.784 59.920 58.200 -0.106 0.000 1.024 319 S CB -0.317 62.827 63.200 -0.093 0.000 0.861 319 S HN 0.351 nan 8.310 nan 0.000 0.456 320 V N 2.374 122.179 119.914 -0.181 0.000 2.261 320 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 320 V C 2.435 178.221 176.094 -0.514 0.000 1.047 320 V CA 1.982 64.113 62.300 -0.282 0.000 1.015 320 V CB -0.859 30.846 31.823 -0.196 0.000 0.642 320 V HN 0.499 nan 8.190 nan 0.000 0.446 321 L N -0.391 120.592 121.223 -0.400 0.000 2.081 321 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 321 L C 2.523 179.136 176.870 -0.429 0.000 1.080 321 L CA 1.403 55.968 54.840 -0.457 0.000 0.754 321 L CB -0.722 41.180 42.059 -0.261 0.000 0.893 321 L HN 0.280 nan 8.230 nan 0.000 0.433 322 I N 0.408 120.792 120.570 -0.310 0.000 2.264 322 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 322 I C 2.826 178.812 176.117 -0.218 0.000 1.111 322 I CA 1.975 63.137 61.300 -0.229 0.000 1.382 322 I CB -1.096 36.804 38.000 -0.167 0.000 1.060 322 I HN 0.422 nan 8.210 nan 0.000 0.418 323 S N 0.154 115.677 115.700 -0.296 0.000 2.440 323 S HA -0.211 4.259 4.470 -0.000 0.000 0.238 323 S C 1.987 176.543 174.600 -0.074 0.000 1.010 323 S CA 0.983 59.060 58.200 -0.205 0.000 0.972 323 S CB -1.007 62.044 63.200 -0.249 0.000 0.774 323 S HN 0.551 nan 8.310 nan 0.000 0.501 324 Y N 1.303 121.560 120.300 -0.072 0.000 2.395 324 Y HA 0.262 4.812 4.550 -0.000 0.000 0.293 324 Y C 0.949 176.812 175.900 -0.061 0.000 1.123 324 Y CA -0.445 57.618 58.100 -0.063 0.000 1.227 324 Y CB -0.201 38.212 38.460 -0.078 0.000 1.012 324 Y HN 0.183 nan 8.280 nan 0.000 0.552 325 L N 1.311 122.556 121.223 0.037 0.000 2.742 325 L HA -0.034 4.306 4.340 -0.000 0.000 0.275 325 L C 1.062 178.014 176.870 0.136 0.000 1.141 325 L CA 1.114 55.929 54.840 -0.041 0.000 0.987 325 L CB -0.388 41.485 42.059 -0.309 0.000 1.319 325 L HN 0.549 nan 8.230 nan 0.000 0.478 326 G N 1.579 110.497 108.800 0.196 0.000 2.624 326 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.190 326 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.190 326 G C 0.262 175.225 174.900 0.104 0.000 1.008 326 G CA -0.432 44.779 45.100 0.185 0.000 0.731 326 G HN 0.456 nan 8.290 nan 0.000 0.478 327 S N 1.347 117.100 115.700 0.088 0.000 2.464 327 S HA 0.301 4.771 4.470 -0.000 0.000 0.313 327 S C 0.740 175.355 174.600 0.025 0.000 1.078 327 S CA -0.367 57.861 58.200 0.047 0.000 1.096 327 S CB 0.813 64.042 63.200 0.049 0.000 1.032 327 S HN 0.436 nan 8.310 nan 0.000 0.498 328 N N 2.905 121.617 118.700 0.020 0.000 2.726 328 N HA -0.128 4.612 4.740 -0.000 0.000 0.203 328 N C -0.008 175.495 175.510 -0.012 0.000 1.517 328 N CA -0.056 53.005 53.050 0.018 0.000 0.921 328 N CB 0.025 38.524 38.487 0.020 0.000 1.166 328 N HN 0.593 nan 8.380 nan 0.000 0.464 329 D N 1.688 122.063 120.400 -0.042 0.000 2.419 329 D HA -0.058 4.582 4.640 -0.000 0.000 0.281 329 D C -1.095 175.160 176.300 -0.075 0.000 1.398 329 D CA -1.254 52.698 54.000 -0.080 0.000 1.047 329 D CB 0.937 41.644 40.800 -0.154 0.000 1.115 329 D HN 0.360 nan 8.370 nan 0.000 0.540 330 P HA -0.217 nan 4.420 nan 0.000 0.217 330 P C 1.213 178.484 177.300 -0.049 0.000 1.148 330 P CA 1.046 64.125 63.100 -0.035 0.000 0.834 330 P CB 0.287 31.972 31.700 -0.025 0.000 0.783 331 R N -0.588 119.868 120.500 -0.072 0.000 2.070 331 R HA -0.078 4.261 4.340 -0.000 0.000 0.232 331 R C 2.578 178.824 176.300 -0.091 0.000 1.138 331 R CA 1.231 57.284 56.100 -0.079 0.000 0.936 331 R CB -0.855 29.386 30.300 -0.098 0.000 0.839 331 R HN 0.159 nan 8.270 nan 0.000 0.429 332 I N 0.983 121.468 120.570 -0.142 0.000 2.264 332 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 332 I C 2.439 178.514 176.117 -0.070 0.000 1.111 332 I CA 1.391 62.600 61.300 -0.153 0.000 1.382 332 I CB -0.815 37.008 38.000 -0.295 0.000 1.060 332 I HN 0.213 nan 8.210 nan 0.000 0.418 333 R N 0.718 121.186 120.500 -0.052 0.000 2.080 333 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 333 R C 1.906 178.202 176.300 -0.006 0.000 1.137 333 R CA 1.983 58.074 56.100 -0.015 0.000 0.943 333 R CB -0.093 30.206 30.300 -0.002 0.000 0.846 333 R HN 0.359 nan 8.270 nan 0.000 0.431 334 D N 0.051 120.442 120.400 -0.015 0.000 2.183 334 D HA -0.128 4.512 4.640 -0.000 0.000 0.203 334 D C 1.804 178.092 176.300 -0.021 0.000 0.969 334 D CA 0.619 54.612 54.000 -0.013 0.000 0.842 334 D CB -0.043 40.747 40.800 -0.017 0.000 0.957 334 D HN 0.101 nan 8.370 nan 0.000 0.484 335 L N 1.182 122.388 121.223 -0.028 0.000 2.046 335 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 335 L C 2.427 179.285 176.870 -0.020 0.000 1.077 335 L CA 1.174 55.995 54.840 -0.032 0.000 0.747 335 L CB -1.392 40.650 42.059 -0.029 0.000 0.896 335 L HN -0.063 nan 8.230 nan 0.000 0.432 336 A N -0.738 122.094 122.820 0.020 0.000 1.902 336 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 336 A C 2.287 179.888 177.584 0.028 0.000 1.181 336 A CA 1.759 53.851 52.037 0.092 0.000 0.623 336 A CB -0.490 18.568 19.000 0.095 0.000 0.818 336 A HN 0.415 nan 8.150 nan 0.000 0.443 337 E N -0.366 119.840 120.200 0.011 0.000 2.077 337 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 337 E C 1.775 178.353 176.600 -0.036 0.000 0.989 337 E CA 1.215 57.619 56.400 0.008 0.000 0.800 337 E CB -0.376 29.338 29.700 0.022 0.000 0.746 337 E HN 0.400 nan 8.360 nan 0.000 0.452 338 L N 0.771 121.957 121.223 -0.061 0.000 2.012 338 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 338 L C 2.342 179.091 176.870 -0.202 0.000 1.073 338 L CA 2.152 56.933 54.840 -0.097 0.000 0.748 338 L CB -0.956 41.050 42.059 -0.089 0.000 0.891 338 L HN 0.217 nan 8.230 nan 0.000 0.431 339 Q N -0.509 119.103 119.800 -0.312 0.000 2.124 339 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 339 Q C 2.201 177.715 176.000 -0.812 0.000 0.977 339 Q CA 2.018 57.406 55.803 -0.692 0.000 0.850 339 Q CB -0.549 27.691 28.738 -0.831 0.000 0.901 339 Q HN 0.613 nan 8.270 nan 0.000 0.429 340 L N -0.287 120.693 121.223 -0.404 0.000 2.046 340 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 340 L C 2.506 179.461 176.870 0.141 0.000 1.077 340 L CA 1.482 56.275 54.840 -0.079 0.000 0.747 340 L CB -0.208 41.859 42.059 0.012 0.000 0.896 340 L HN 0.349 nan 8.230 nan 0.000 0.432 341 Q N -0.396 119.428 119.800 0.040 0.000 1.990 341 Q HA -0.227 4.113 4.340 -0.000 0.000 0.200 341 Q C 2.187 178.222 176.000 0.059 0.000 0.980 341 Q CA 1.600 57.448 55.803 0.076 0.000 0.832 341 Q CB -0.055 28.697 28.738 0.025 0.000 0.897 341 Q HN 0.360 nan 8.270 nan 0.000 0.427 342 K N -0.215 120.156 120.400 -0.049 0.000 2.107 342 K HA -0.231 4.089 4.320 -0.000 0.000 0.211 342 K C 1.844 178.497 176.600 0.089 0.000 1.049 342 K CA 1.541 57.802 56.287 -0.043 0.000 0.927 342 K CB -0.244 32.157 32.500 -0.163 0.000 0.714 342 K HN 0.310 nan 8.250 nan 0.000 0.452 343 W N 1.356 122.666 121.300 0.017 0.000 2.352 343 W HA -0.090 4.569 4.660 -0.000 0.000 0.322 343 W C 2.230 178.810 176.519 0.100 0.000 1.208 343 W CA 1.463 58.837 57.345 0.049 0.000 1.286 343 W CB -1.330 28.157 29.460 0.044 0.000 1.167 343 W HN 0.076 nan 8.180 nan 0.000 0.469 344 S N -0.276 115.676 115.700 0.421 0.000 3.048 344 S HA 0.068 4.538 4.470 -0.000 0.000 0.254 344 S C 0.220 174.878 174.600 0.095 0.000 1.084 344 S CA 0.488 58.802 58.200 0.190 0.000 1.195 344 S CB -0.795 62.441 63.200 0.061 0.000 0.870 344 S HN 0.065 nan 8.310 nan 0.000 0.483 345 T N 0.045 114.665 114.554 0.110 0.000 3.748 345 T HA 0.611 4.961 4.350 -0.000 0.000 0.281 345 T C 0.813 175.552 174.700 0.064 0.000 0.977 345 T CA -0.186 61.952 62.100 0.063 0.000 1.056 345 T CB 0.479 69.379 68.868 0.053 0.000 1.138 345 T HN 0.686 nan 8.240 nan 0.000 0.498 346 G N 1.167 110.008 108.800 0.069 0.000 1.828 346 G HA2 0.160 4.120 3.960 -0.000 0.000 0.128 346 G HA3 0.160 4.120 3.960 -0.000 0.000 0.128 346 G C 0.701 175.645 174.900 0.073 0.000 2.299 346 G CA 0.027 45.163 45.100 0.060 0.000 1.389 346 G HN 0.998 nan 8.290 nan 0.000 0.437 347 G N 0.939 109.815 108.800 0.127 0.000 2.113 347 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.253 347 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.253 347 G C 2.031 176.940 174.900 0.016 0.000 0.781 347 G CA 1.727 46.905 45.100 0.130 0.000 1.077 347 G HN 2.361 nan 8.290 nan 0.000 0.396 348 C N -0.805 118.502 119.300 0.011 0.000 2.410 348 C HA 0.053 4.513 4.460 -0.000 0.000 0.282 348 C C 1.104 176.066 174.990 -0.045 0.000 1.173 348 C CA 0.709 59.719 59.018 -0.013 0.000 1.866 348 C CB -1.082 26.653 27.740 -0.009 0.000 2.167 348 C HN 1.146 nan 8.230 nan 0.000 0.494 349 S N -0.415 115.232 115.700 -0.089 0.000 2.596 349 S HA 0.598 5.068 4.470 -0.000 0.000 0.305 349 S C -1.315 173.134 174.600 -0.252 0.000 1.086 349 S CA -0.341 57.781 58.200 -0.130 0.000 0.909 349 S CB 1.079 64.224 63.200 -0.092 0.000 1.106 349 S HN 0.432 nan 8.310 nan 0.000 0.450 350 I N 2.898 123.277 120.570 -0.317 0.000 2.569 350 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 350 I C -0.575 175.343 176.117 -0.331 0.000 1.088 350 I CA -0.696 60.280 61.300 -0.539 0.000 1.047 350 I CB 1.831 39.132 38.000 -1.164 0.000 1.237 350 I HN 0.818 nan 8.210 nan 0.000 0.421 351 D N 6.324 126.560 120.400 -0.272 0.000 2.583 351 D HA -0.088 4.552 4.640 -0.000 0.000 0.232 351 D C 0.979 177.200 176.300 -0.131 0.000 1.128 351 D CA 0.510 54.418 54.000 -0.153 0.000 0.859 351 D CB 1.119 41.856 40.800 -0.104 0.000 1.169 351 D HN 0.529 nan 8.370 nan 0.000 0.481 352 K N 2.925 123.280 120.400 -0.076 0.000 2.218 352 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 352 K C 1.369 177.920 176.600 -0.083 0.000 1.046 352 K CA 1.071 57.329 56.287 -0.048 0.000 0.933 352 K CB 0.151 32.631 32.500 -0.034 0.000 0.728 352 K HN 0.427 nan 8.250 nan 0.000 0.454 353 N N 0.288 118.936 118.700 -0.086 0.000 2.415 353 N HA 0.072 4.812 4.740 -0.000 0.000 0.174 353 N C 1.743 177.242 175.510 -0.019 0.000 1.048 353 N CA 0.488 53.476 53.050 -0.103 0.000 0.895 353 N CB 0.238 38.690 38.487 -0.059 0.000 1.036 353 N HN 0.109 nan 8.380 nan 0.000 0.449 354 I N 1.399 121.968 120.570 -0.003 0.000 2.286 354 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 354 I C 2.366 178.578 176.117 0.159 0.000 1.115 354 I CA 1.055 62.414 61.300 0.099 0.000 1.392 354 I CB -0.104 37.930 38.000 0.058 0.000 1.065 354 I HN 0.138 nan 8.210 nan 0.000 0.418 355 S N 0.452 116.113 115.700 -0.066 0.000 2.402 355 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 355 S C 1.949 176.499 174.600 -0.085 0.000 1.021 355 S CA 0.711 58.797 58.200 -0.190 0.000 0.974 355 S CB -0.302 62.563 63.200 -0.559 0.000 0.800 355 S HN 0.370 nan 8.310 nan 0.000 0.484 356 K N 0.903 121.275 120.400 -0.046 0.000 2.097 356 K HA 0.115 4.435 4.320 -0.000 0.000 0.205 356 K C 2.016 178.726 176.600 0.183 0.000 1.050 356 K CA 1.561 57.848 56.287 -0.000 0.000 0.938 356 K CB -0.384 31.919 32.500 -0.327 0.000 0.718 356 K HN 0.465 nan 8.250 nan 0.000 0.442 357 I N -0.328 120.363 120.570 0.202 0.000 2.353 357 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 357 I C 1.829 177.967 176.117 0.035 0.000 1.119 357 I CA 1.182 62.569 61.300 0.145 0.000 1.417 357 I CB -0.265 37.790 38.000 0.091 0.000 1.078 357 I HN 0.104 nan 8.210 nan 0.000 0.421 358 Y N 1.168 121.477 120.300 0.014 0.000 2.242 358 Y HA -0.230 4.320 4.550 -0.000 0.000 0.291 358 Y C 2.587 178.465 175.900 -0.038 0.000 1.137 358 Y CA 1.428 59.527 58.100 -0.002 0.000 1.181 358 Y CB -0.243 38.244 38.460 0.044 0.000 0.989 358 Y HN -0.027 nan 8.280 nan 0.000 0.527 359 K N 0.705 121.171 120.400 0.111 0.000 2.152 359 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 359 K C 1.744 178.352 176.600 0.013 0.000 1.048 359 K CA 1.325 57.642 56.287 0.049 0.000 0.933 359 K CB -0.613 31.912 32.500 0.041 0.000 0.721 359 K HN 0.321 nan 8.250 nan 0.000 0.447 360 L N -0.208 121.011 121.223 -0.007 0.000 2.109 360 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 360 L C 2.113 178.904 176.870 -0.132 0.000 1.086 360 L CA 0.823 55.609 54.840 -0.090 0.000 0.760 360 L CB -0.297 41.631 42.059 -0.218 0.000 0.910 360 L HN 0.155 nan 8.230 nan 0.000 0.437 361 L N -0.363 120.786 121.223 -0.122 0.000 2.275 361 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 361 L C 2.770 179.626 176.870 -0.022 0.000 1.119 361 L CA 1.147 55.928 54.840 -0.098 0.000 0.790 361 L CB -0.463 41.532 42.059 -0.107 0.000 0.919 361 L HN 0.362 nan 8.230 nan 0.000 0.443 362 S N -0.409 115.296 115.700 0.009 0.000 2.469 362 S HA -0.064 4.406 4.470 -0.000 0.000 0.238 362 S C 1.755 176.379 174.600 0.039 0.000 0.998 362 S CA 0.863 59.081 58.200 0.031 0.000 0.957 362 S CB -0.162 63.066 63.200 0.046 0.000 0.764 362 S HN 0.575 nan 8.310 nan 0.000 0.514 363 G N -0.105 108.722 108.800 0.045 0.000 2.199 363 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 363 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 363 G C 0.218 175.169 174.900 0.085 0.000 0.982 363 G CA 0.173 45.320 45.100 0.079 0.000 0.632 363 G HN 1.096 nan 8.290 nan 0.000 0.529 364 S N 1.174 116.910 115.700 0.060 0.000 2.293 364 S HA 0.482 4.952 4.470 -0.000 0.000 0.154 364 S C -1.375 173.228 174.600 0.005 0.000 1.602 364 S CA -0.217 58.023 58.200 0.067 0.000 1.260 364 S CB 2.387 65.639 63.200 0.088 0.000 1.270 364 S HN 0.246 nan 8.310 nan 0.000 0.416 365 P HA 0.030 nan 4.420 nan 0.000 0.230 365 P C 0.276 177.251 177.300 -0.542 0.000 1.158 365 P CA 0.936 63.802 63.100 -0.391 0.000 0.769 365 P CB -0.075 31.275 31.700 -0.583 0.000 0.807 366 F N 0.167 120.233 119.950 0.194 0.000 2.581 366 F HA 0.190 4.717 4.527 -0.000 0.000 0.278 366 F C 1.523 177.364 175.800 0.068 0.000 1.000 366 F CA -0.308 57.789 58.000 0.162 0.000 1.230 366 F CB -0.837 38.297 39.000 0.223 0.000 1.008 366 F HN -0.241 nan 8.300 nan 0.000 0.695 367 E N 1.821 122.167 120.200 0.243 0.000 2.608 367 E HA 0.268 4.618 4.350 -0.000 0.000 0.213 367 E C 0.734 177.393 176.600 0.100 0.000 1.356 367 E CA 0.385 56.866 56.400 0.134 0.000 1.201 367 E CB -0.793 28.985 29.700 0.130 0.000 1.210 367 E HN 0.501 nan 8.360 nan 0.000 0.456 368 G N 0.969 109.831 108.800 0.103 0.000 2.677 368 G HA2 0.399 4.359 3.960 -0.000 0.000 0.283 368 G HA3 0.399 4.359 3.960 -0.000 0.000 0.283 368 G C -1.383 173.577 174.900 0.099 0.000 1.221 368 G CA -0.949 44.207 45.100 0.094 0.000 0.851 368 G HN 0.212 nan 8.290 nan 0.000 0.504 369 L N -2.069 119.228 121.223 0.123 0.000 2.581 369 L HA 0.872 5.212 4.340 -0.000 0.000 0.241 369 L C -0.662 176.331 176.870 0.206 0.000 1.265 369 L CA -0.427 54.480 54.840 0.113 0.000 0.954 369 L CB 0.050 42.159 42.059 0.083 0.000 1.269 369 L HN 0.641 nan 8.230 nan 0.000 0.475 370 F N -0.062 119.922 119.950 0.057 0.000 1.786 370 F HA -0.073 4.454 4.527 -0.000 0.000 0.218 370 F C 0.708 176.546 175.800 0.063 0.000 1.058 370 F CA -0.246 57.791 58.000 0.061 0.000 2.527 370 F CB -0.527 38.521 39.000 0.079 0.000 3.509 370 F HN 0.448 nan 8.300 nan 0.000 0.244 371 S N 1.518 117.360 115.700 0.237 0.000 2.593 371 S HA 0.039 4.509 4.470 -0.000 0.000 0.303 371 S C 0.981 175.717 174.600 0.227 0.000 1.267 371 S CA 0.182 58.501 58.200 0.198 0.000 1.047 371 S CB 0.439 63.743 63.200 0.173 0.000 0.777 371 S HN 0.390 nan 8.310 nan 0.000 0.498 372 L N 4.489 125.851 121.223 0.230 0.000 2.653 372 L HA 0.180 4.520 4.340 -0.000 0.000 0.232 372 L C 2.112 179.344 176.870 0.603 0.000 1.169 372 L CA 0.079 55.107 54.840 0.313 0.000 0.951 372 L CB -0.290 41.862 42.059 0.155 0.000 1.181 372 L HN 0.727 nan 8.230 nan 0.000 0.460 373 K N 1.383 122.124 120.400 0.568 0.000 2.148 373 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 373 K C 1.918 178.756 176.600 0.397 0.000 1.050 373 K CA 1.443 58.062 56.287 0.552 0.000 0.942 373 K CB 0.200 32.846 32.500 0.244 0.000 0.724 373 K HN 0.510 nan 8.250 nan 0.000 0.446 374 E N 0.685 121.056 120.200 0.285 0.000 2.333 374 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 374 E C 1.485 178.234 176.600 0.248 0.000 1.007 374 E CA 0.739 57.266 56.400 0.213 0.000 0.845 374 E CB -0.297 29.494 29.700 0.151 0.000 0.766 374 E HN 0.340 nan 8.360 nan 0.000 0.507 375 L N 1.193 122.620 121.223 0.339 0.000 2.622 375 L HA -0.036 4.304 4.340 -0.000 0.000 0.233 375 L C 2.402 179.509 176.870 0.394 0.000 1.156 375 L CA 0.826 55.911 54.840 0.410 0.000 0.866 375 L CB -0.553 41.818 42.059 0.520 0.000 0.980 375 L HN 0.302 nan 8.230 nan 0.000 0.448 376 E N 1.004 121.401 120.200 0.328 0.000 2.209 376 E HA -0.217 4.132 4.350 -0.000 0.000 0.196 376 E C 1.703 178.412 176.600 0.181 0.000 0.993 376 E CA 1.434 57.988 56.400 0.257 0.000 0.819 376 E CB 0.208 30.099 29.700 0.320 0.000 0.745 376 E HN 0.485 nan 8.360 nan 0.000 0.477 377 S N -0.955 114.834 115.700 0.150 0.000 2.582 377 S HA 0.172 4.642 4.470 -0.000 0.000 0.234 377 S C 0.822 175.423 174.600 0.001 0.000 0.961 377 S CA -0.494 57.751 58.200 0.076 0.000 0.953 377 S CB 0.508 63.746 63.200 0.062 0.000 0.800 377 S HN 0.158 nan 8.310 nan 0.000 0.471 378 E N 0.278 120.459 120.200 -0.031 0.000 2.441 378 E HA 0.362 4.712 4.350 -0.000 0.000 0.212 378 E C -0.622 175.573 176.600 -0.675 0.000 0.840 378 E CA 0.326 56.508 56.400 -0.364 0.000 1.143 378 E CB 0.356 29.774 29.700 -0.469 0.000 1.153 378 E HN 0.540 nan 8.360 nan 0.000 0.539 379 F N 0.386 120.364 119.950 0.048 0.000 2.598 379 F HA 0.376 4.903 4.527 -0.000 0.000 0.327 379 F C 0.761 176.549 175.800 -0.021 0.000 1.057 379 F CA -1.279 56.729 58.000 0.013 0.000 0.957 379 F CB 1.172 40.188 39.000 0.028 0.000 1.278 379 F HN -0.347 nan 8.300 nan 0.000 0.484 380 S N 2.344 118.114 115.700 0.117 0.000 2.558 380 S HA -0.058 4.412 4.470 -0.000 0.000 0.288 380 S C 1.226 175.769 174.600 -0.096 0.000 1.318 380 S CA -0.465 57.706 58.200 -0.048 0.000 1.056 380 S CB 0.229 63.319 63.200 -0.183 0.000 0.853 380 S HN 0.774 nan 8.310 nan 0.000 0.505 381 W N 4.927 126.206 121.300 -0.034 0.000 2.364 381 W HA -0.118 4.542 4.660 -0.000 0.000 0.281 381 W C 1.165 177.602 176.519 -0.137 0.000 1.219 381 W CA 0.412 57.687 57.345 -0.117 0.000 1.220 381 W CB -0.920 28.491 29.460 -0.082 0.000 1.127 381 W HN 0.644 nan 8.180 nan 0.000 0.556 382 L N 1.837 122.428 121.223 -1.054 0.000 2.109 382 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 382 L C 2.863 179.433 176.870 -0.499 0.000 1.086 382 L CA 2.180 56.404 54.840 -1.026 0.000 0.760 382 L CB -1.251 40.135 42.059 -1.121 0.000 0.910 382 L HN 0.211 nan 8.230 nan 0.000 0.437 383 C N -0.616 118.475 119.300 -0.348 0.000 2.413 383 C HA -0.169 4.291 4.460 -0.000 0.000 0.276 383 C C 2.675 177.535 174.990 -0.217 0.000 1.236 383 C CA 0.994 59.880 59.018 -0.222 0.000 1.735 383 C CB -1.030 26.670 27.740 -0.068 0.000 2.031 383 C HN 0.570 nan 8.230 nan 0.000 0.474 384 L N 0.511 121.624 121.223 -0.184 0.000 2.141 384 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 384 L C 2.559 179.227 176.870 -0.336 0.000 1.094 384 L CA 1.119 55.883 54.840 -0.126 0.000 0.763 384 L CB -0.927 40.967 42.059 -0.275 0.000 0.908 384 L HN 0.420 nan 8.230 nan 0.000 0.437 385 L N 0.575 121.421 121.223 -0.628 0.000 2.083 385 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 385 L C 2.129 178.641 176.870 -0.597 0.000 1.083 385 L CA 1.717 55.887 54.840 -1.116 0.000 0.752 385 L CB -0.838 40.808 42.059 -0.690 0.000 0.899 385 L HN 0.202 nan 8.230 nan 0.000 0.433 386 N N -0.125 118.333 118.700 -0.404 0.000 2.043 386 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 386 N C 1.836 177.164 175.510 -0.304 0.000 1.037 386 N CA 2.186 55.045 53.050 -0.319 0.000 0.851 386 N CB -0.414 37.908 38.487 -0.275 0.000 1.027 386 N HN 0.475 nan 8.380 nan 0.000 0.422 387 L N -0.231 120.869 121.223 -0.204 0.000 1.997 387 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 387 L C 2.220 179.048 176.870 -0.069 0.000 1.074 387 L CA 1.898 56.673 54.840 -0.108 0.000 0.763 387 L CB -1.152 40.992 42.059 0.142 0.000 0.890 387 L HN 0.283 nan 8.230 nan 0.000 0.434 388 T N 0.159 114.760 114.554 0.078 0.000 2.708 388 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 388 T C 1.952 176.636 174.700 -0.028 0.000 1.037 388 T CA 1.228 63.402 62.100 0.122 0.000 1.146 388 T CB -0.277 68.737 68.868 0.244 0.000 0.865 388 T HN 0.206 nan 8.240 nan 0.000 0.435 389 L N 0.236 121.378 121.223 -0.135 0.000 2.191 389 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 389 L C 2.561 179.405 176.870 -0.043 0.000 1.103 389 L CA 0.768 55.552 54.840 -0.094 0.000 0.769 389 L CB -0.526 41.416 42.059 -0.196 0.000 0.908 389 L HN 0.426 nan 8.230 nan 0.000 0.438 390 C N -2.062 117.065 119.300 -0.289 0.000 2.504 390 C HA -0.014 4.446 4.460 -0.000 0.000 0.279 390 C C 2.290 177.039 174.990 -0.402 0.000 1.358 390 C CA 0.055 58.792 59.018 -0.469 0.000 1.747 390 C CB -0.444 26.693 27.740 -1.005 0.000 2.037 390 C HN 0.482 nan 8.230 nan 0.000 0.503 391 Y N -0.442 119.880 120.300 0.037 0.000 2.678 391 Y HA 0.231 4.780 4.550 -0.000 0.000 0.274 391 Y C 2.663 178.585 175.900 0.035 0.000 1.114 391 Y CA 0.442 58.556 58.100 0.022 0.000 1.274 391 Y CB -1.123 37.331 38.460 -0.009 0.000 1.438 391 Y HN 0.169 nan 8.280 nan 0.000 0.493 392 G N 0.657 109.555 108.800 0.164 0.000 4.735 392 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.223 392 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.223 392 G C 0.675 175.637 174.900 0.102 0.000 1.024 392 G CA 2.060 47.228 45.100 0.114 0.000 0.595 392 G HN 0.534 nan 8.290 nan 0.000 0.832 393 Q N -2.215 117.659 119.800 0.123 0.000 2.187 393 Q HA -0.100 4.240 4.340 -0.000 0.000 0.275 393 Q C 1.286 177.392 176.000 0.177 0.000 1.088 393 Q CA 0.322 56.219 55.803 0.157 0.000 0.665 393 Q CB -1.701 27.180 28.738 0.240 0.000 1.028 393 Q HN 0.409 nan 8.270 nan 0.000 0.397 394 I N -0.019 120.603 120.570 0.087 0.000 2.143 394 I HA -0.379 3.791 4.170 -0.000 0.000 0.245 394 I C 1.789 177.921 176.117 0.026 0.000 1.068 394 I CA 2.000 63.310 61.300 0.015 0.000 1.326 394 I CB -0.262 37.658 38.000 -0.133 0.000 1.028 394 I HN 0.495 nan 8.210 nan 0.000 0.412 395 D N 0.529 120.940 120.400 0.017 0.000 2.097 395 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 395 D C 2.075 178.386 176.300 0.017 0.000 0.984 395 D CA 1.329 55.330 54.000 0.002 0.000 0.826 395 D CB -0.269 40.524 40.800 -0.011 0.000 0.973 395 D HN 0.374 nan 8.370 nan 0.000 0.460 396 E N -0.665 119.555 120.200 0.035 0.000 2.268 396 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 396 E C 0.082 176.582 176.600 -0.167 0.000 0.995 396 E CA 0.652 57.015 56.400 -0.062 0.000 0.836 396 E CB 0.006 29.655 29.700 -0.085 0.000 0.763 396 E HN 0.375 nan 8.360 nan 0.000 0.491 397 Y N -0.792 119.511 120.300 0.004 0.000 2.654 397 Y HA 0.390 4.940 4.550 -0.000 0.000 0.327 397 Y C 0.554 176.459 175.900 0.009 0.000 1.122 397 Y CA -1.157 56.949 58.100 0.011 0.000 1.227 397 Y CB 1.284 39.761 38.460 0.029 0.000 1.370 397 Y HN -0.240 nan 8.280 nan 0.000 0.528 398 S N 0.342 116.177 115.700 0.224 0.000 2.638 398 S HA 0.271 4.741 4.470 -0.000 0.000 0.298 398 S C 0.539 175.223 174.600 0.139 0.000 1.111 398 S CA -0.761 57.513 58.200 0.123 0.000 1.027 398 S CB 1.200 64.439 63.200 0.066 0.000 1.064 398 S HN 0.619 nan 8.310 nan 0.000 0.525 399 L N 1.102 122.411 121.223 0.142 0.000 2.081 399 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 399 L C 2.244 179.199 176.870 0.141 0.000 1.080 399 L CA 2.050 57.013 54.840 0.204 0.000 0.754 399 L CB -1.654 40.589 42.059 0.305 0.000 0.893 399 L HN 0.822 nan 8.230 nan 0.000 0.433 400 E N -0.228 119.948 120.200 -0.040 0.000 1.998 400 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 400 E C 2.189 178.748 176.600 -0.069 0.000 1.003 400 E CA 1.800 58.045 56.400 -0.257 0.000 0.829 400 E CB -0.467 29.021 29.700 -0.353 0.000 0.777 400 E HN 0.532 nan 8.360 nan 0.000 0.460 401 S N 0.637 116.346 115.700 0.015 0.000 2.420 401 S HA -0.190 4.280 4.470 -0.000 0.000 0.237 401 S C 1.957 176.581 174.600 0.039 0.000 1.023 401 S CA 1.070 59.326 58.200 0.094 0.000 0.991 401 S CB -0.348 62.989 63.200 0.228 0.000 0.792 401 S HN 0.158 nan 8.310 nan 0.000 0.488 402 L N 1.588 122.812 121.223 0.000 0.000 2.044 402 L HA 0.101 4.441 4.340 -0.000 0.000 0.205 402 L C 2.513 179.343 176.870 -0.067 0.000 1.075 402 L CA 1.319 56.050 54.840 -0.181 0.000 0.747 402 L CB -0.632 41.389 42.059 -0.063 0.000 0.903 402 L HN 0.197 nan 8.230 nan 0.000 0.435 403 V N -0.449 119.477 119.914 0.020 0.000 2.407 403 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 403 V C 2.595 178.727 176.094 0.063 0.000 1.055 403 V CA 1.778 64.110 62.300 0.053 0.000 1.049 403 V CB -0.635 31.275 31.823 0.146 0.000 0.662 403 V HN 0.544 nan 8.190 nan 0.000 0.455 404 Q N 0.562 120.379 119.800 0.029 0.000 2.030 404 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 404 Q C 2.512 178.524 176.000 0.021 0.000 0.986 404 Q CA 2.372 58.189 55.803 0.024 0.000 0.843 404 Q CB -0.919 27.825 28.738 0.009 0.000 0.904 404 Q HN 0.593 nan 8.270 nan 0.000 0.420 405 S N -0.992 114.700 115.700 -0.013 0.000 2.381 405 S HA -0.322 4.148 4.470 -0.000 0.000 0.230 405 S C 1.959 176.583 174.600 0.041 0.000 1.052 405 S CA 2.000 60.182 58.200 -0.030 0.000 1.068 405 S CB -0.645 62.444 63.200 -0.185 0.000 0.918 405 S HN 0.747 nan 8.310 nan 0.000 0.448 406 H N 0.082 119.158 119.070 0.010 0.000 2.326 406 H HA 0.086 4.642 4.556 -0.000 0.000 0.301 406 H C 1.916 177.316 175.328 0.120 0.000 1.081 406 H CA 1.748 57.851 56.048 0.092 0.000 1.334 406 H CB -0.488 29.301 29.762 0.045 0.000 1.385 406 H HN 0.308 nan 8.280 nan 0.000 0.504 407 L N 0.978 122.254 121.223 0.088 0.000 2.079 407 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 407 L C 1.601 178.443 176.870 -0.046 0.000 1.081 407 L CA 1.714 56.567 54.840 0.023 0.000 0.752 407 L CB -0.858 41.221 42.059 0.033 0.000 0.896 407 L HN 0.433 nan 8.230 nan 0.000 0.433 408 D N -0.855 119.514 120.400 -0.053 0.000 2.351 408 D HA -0.161 4.479 4.640 -0.000 0.000 0.216 408 D C 1.924 178.128 176.300 -0.160 0.000 0.968 408 D CA 0.719 54.670 54.000 -0.082 0.000 0.899 408 D CB 0.268 41.038 40.800 -0.051 0.000 0.907 408 D HN 0.259 nan 8.370 nan 0.000 0.514 409 K N -0.873 119.369 120.400 -0.263 0.000 2.308 409 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 409 K C -0.066 176.055 176.600 -0.799 0.000 1.049 409 K CA 0.333 56.277 56.287 -0.571 0.000 0.991 409 K CB 0.536 32.538 32.500 -0.830 0.000 0.836 409 K HN -0.034 nan 8.250 nan 0.000 0.500 410 F N -0.340 119.430 119.950 -0.300 0.000 2.556 410 F HA 0.443 4.970 4.527 -0.000 0.000 0.314 410 F C -0.075 175.603 175.800 -0.204 0.000 1.106 410 F CA -1.268 56.590 58.000 -0.237 0.000 0.911 410 F CB 1.926 40.766 39.000 -0.266 0.000 1.190 410 F HN -0.394 nan 8.300 nan 0.000 0.448 411 S N 2.807 118.508 115.700 0.002 0.000 2.586 411 S HA 0.699 5.169 4.470 -0.000 0.000 0.274 411 S C -0.259 174.250 174.600 -0.151 0.000 1.281 411 S CA -0.664 57.474 58.200 -0.105 0.000 1.035 411 S CB 0.824 63.954 63.200 -0.116 0.000 0.962 411 S HN 0.405 nan 8.310 nan 0.000 0.512 412 L N 2.080 123.134 121.223 -0.282 0.000 2.332 412 L HA 0.487 4.827 4.340 -0.000 0.000 0.269 412 L C -2.277 174.403 176.870 -0.317 0.000 1.016 412 L CA -2.549 52.037 54.840 -0.424 0.000 0.809 412 L CB 0.410 42.045 42.059 -0.708 0.000 1.280 412 L HN 0.354 nan 8.230 nan 0.000 0.447 413 P HA 0.034 nan 4.420 nan 0.000 0.264 413 P C 0.114 177.388 177.300 -0.043 0.000 1.229 413 P CA 0.167 63.216 63.100 -0.085 0.000 0.780 413 P CB 0.160 31.852 31.700 -0.013 0.000 0.808 414 Y N 1.905 122.170 120.300 -0.058 0.000 2.133 414 Y HA -0.318 4.232 4.550 -0.000 0.000 0.279 414 Y C 1.736 177.617 175.900 -0.030 0.000 1.209 414 Y CA 1.466 59.541 58.100 -0.043 0.000 1.152 414 Y CB -0.009 38.436 38.460 -0.025 0.000 0.961 414 Y HN 0.413 nan 8.280 nan 0.000 0.512 415 D N -0.264 120.235 120.400 0.165 0.000 2.349 415 D HA -0.074 4.566 4.640 -0.000 0.000 0.224 415 D C -0.068 176.276 176.300 0.074 0.000 1.029 415 D CA 0.454 54.513 54.000 0.099 0.000 0.879 415 D CB -0.166 40.680 40.800 0.077 0.000 0.906 415 D HN 0.309 nan 8.370 nan 0.000 0.528 416 D N 1.482 121.919 120.400 0.060 0.000 2.295 416 D HA 0.049 4.689 4.640 -0.000 0.000 0.248 416 D C -1.311 175.027 176.300 0.064 0.000 1.154 416 D CA -1.996 52.054 54.000 0.082 0.000 0.857 416 D CB 2.385 43.252 40.800 0.112 0.000 1.117 416 D HN -0.040 nan 8.370 nan 0.000 0.468 417 P HA -0.123 nan 4.420 nan 0.000 0.214 417 P C 1.726 179.032 177.300 0.011 0.000 1.162 417 P CA 0.796 63.892 63.100 -0.008 0.000 0.874 417 P CB 0.094 31.760 31.700 -0.056 0.000 0.784 418 I N -2.310 118.331 120.570 0.118 0.000 2.756 418 I HA -0.006 4.164 4.170 -0.000 0.000 0.262 418 I C 2.154 178.469 176.117 0.330 0.000 1.225 418 I CA 1.721 63.116 61.300 0.159 0.000 1.472 418 I CB -2.304 35.888 38.000 0.320 0.000 1.094 418 I HN -0.101 nan 8.210 nan 0.000 0.454 419 G N 1.617 110.605 108.800 0.312 0.000 2.408 419 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.213 419 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.213 419 G C 1.696 176.621 174.900 0.043 0.000 1.177 419 G CA 0.774 45.914 45.100 0.067 0.000 0.802 419 G HN 0.290 nan 8.290 nan 0.000 0.533 420 V N 1.119 121.047 119.914 0.023 0.000 2.392 420 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 420 V C 2.752 178.895 176.094 0.083 0.000 1.059 420 V CA 1.393 63.719 62.300 0.043 0.000 1.051 420 V CB -0.379 31.467 31.823 0.038 0.000 0.658 420 V HN 0.264 nan 8.190 nan 0.000 0.455 421 I N -0.834 119.752 120.570 0.027 0.000 2.163 421 I HA -0.167 4.003 4.170 -0.000 0.000 0.240 421 I C 2.167 178.327 176.117 0.072 0.000 1.081 421 I CA 1.635 62.942 61.300 0.012 0.000 1.353 421 I CB -0.638 37.245 38.000 -0.194 0.000 1.054 421 I HN 0.162 nan 8.210 nan 0.000 0.407 422 F N 0.658 120.673 119.950 0.109 0.000 2.120 422 F HA -0.338 4.189 4.527 -0.000 0.000 0.300 422 F C 2.633 178.527 175.800 0.157 0.000 1.095 422 F CA 1.535 59.622 58.000 0.145 0.000 1.249 422 F CB -0.466 38.643 39.000 0.181 0.000 0.995 422 F HN 0.191 nan 8.300 nan 0.000 0.480 423 Q N 0.052 120.018 119.800 0.276 0.000 2.084 423 Q HA -0.191 4.148 4.340 -0.000 0.000 0.202 423 Q C 2.314 178.423 176.000 0.181 0.000 0.978 423 Q CA 1.394 57.298 55.803 0.170 0.000 0.844 423 Q CB -0.447 28.343 28.738 0.086 0.000 0.898 423 Q HN 0.495 nan 8.270 nan 0.000 0.426 424 L N -0.289 121.071 121.223 0.228 0.000 2.093 424 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 424 L C 2.483 179.561 176.870 0.347 0.000 1.085 424 L CA 1.082 56.083 54.840 0.269 0.000 0.755 424 L CB -0.431 41.810 42.059 0.303 0.000 0.904 424 L HN 0.244 nan 8.230 nan 0.000 0.435 425 Y N 0.721 121.162 120.300 0.235 0.000 2.163 425 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 425 Y C 2.424 178.369 175.900 0.075 0.000 1.136 425 Y CA 1.254 59.408 58.100 0.090 0.000 1.147 425 Y CB -0.361 37.992 38.460 -0.178 0.000 0.987 425 Y HN 0.083 nan 8.280 nan 0.000 0.509 426 A N 0.549 123.347 122.820 -0.037 0.000 1.930 426 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 426 A C 2.270 179.798 177.584 -0.092 0.000 1.175 426 A CA 1.300 53.255 52.037 -0.137 0.000 0.627 426 A CB -1.385 17.635 19.000 0.032 0.000 0.815 426 A HN 0.572 nan 8.150 nan 0.000 0.443 427 A N 0.527 123.341 122.820 -0.009 0.000 2.248 427 A HA -0.119 4.201 4.320 -0.000 0.000 0.210 427 A C 1.687 179.254 177.584 -0.029 0.000 1.174 427 A CA 1.172 53.207 52.037 -0.003 0.000 0.750 427 A CB -0.965 18.056 19.000 0.036 0.000 0.780 427 A HN 0.692 nan 8.150 nan 0.000 0.478 428 N N 0.823 119.485 118.700 -0.064 0.000 1.766 428 N HA -0.376 4.364 4.740 -0.000 0.000 0.130 428 N C 1.263 176.742 175.510 -0.051 0.000 0.518 428 N CA 2.858 55.869 53.050 -0.065 0.000 0.812 428 N CB -0.765 37.653 38.487 -0.114 0.000 0.765 428 N HN 0.738 nan 8.380 nan 0.000 1.327 429 E N 0.042 120.214 120.200 -0.048 0.000 2.077 429 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 429 E C 0.158 176.724 176.600 -0.056 0.000 0.989 429 E CA 1.321 57.694 56.400 -0.045 0.000 0.800 429 E CB -0.205 29.476 29.700 -0.032 0.000 0.746 429 E HN 0.626 nan 8.360 nan 0.000 0.452 430 N N 0.511 119.181 118.700 -0.050 0.000 2.757 430 N HA 0.111 4.851 4.740 -0.000 0.000 0.296 430 N C -0.088 175.387 175.510 -0.059 0.000 1.874 430 N CA 0.013 53.029 53.050 -0.057 0.000 0.885 430 N CB 1.192 39.662 38.487 -0.028 0.000 1.242 430 N HN -0.105 nan 8.380 nan 0.000 0.488 431 T N 0.513 115.001 114.554 -0.110 0.000 2.674 431 T HA -0.211 4.139 4.350 -0.000 0.000 0.265 431 T C 1.657 176.304 174.700 -0.089 0.000 1.039 431 T CA 1.439 63.485 62.100 -0.090 0.000 1.150 431 T CB 0.171 68.943 68.868 -0.160 0.000 0.864 431 T HN 0.532 nan 8.240 nan 0.000 0.427 432 E N 1.379 121.399 120.200 -0.301 0.000 2.049 432 E HA -0.282 4.068 4.350 -0.000 0.000 0.198 432 E C 2.237 178.900 176.600 0.104 0.000 1.007 432 E CA 1.657 57.986 56.400 -0.118 0.000 0.809 432 E CB -0.180 29.392 29.700 -0.214 0.000 0.749 432 E HN 0.453 nan 8.360 nan 0.000 0.450 433 K N 0.104 120.519 120.400 0.026 0.000 2.052 433 K HA -0.252 4.068 4.320 -0.000 0.000 0.215 433 K C 2.311 178.953 176.600 0.071 0.000 1.053 433 K CA 1.923 58.236 56.287 0.042 0.000 0.934 433 K CB -0.388 32.121 32.500 0.014 0.000 0.717 433 K HN 0.240 nan 8.250 nan 0.000 0.450 434 L N 0.606 121.879 121.223 0.083 0.000 2.046 434 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 434 L C 2.220 179.189 176.870 0.167 0.000 1.077 434 L CA 1.765 56.669 54.840 0.106 0.000 0.747 434 L CB -1.068 41.053 42.059 0.102 0.000 0.896 434 L HN 0.363 nan 8.230 nan 0.000 0.432 435 Y N 0.864 121.231 120.300 0.111 0.000 2.081 435 Y HA -0.327 4.223 4.550 -0.000 0.000 0.280 435 Y C 2.481 178.462 175.900 0.136 0.000 1.163 435 Y CA 2.371 60.572 58.100 0.169 0.000 1.135 435 Y CB -0.442 38.212 38.460 0.323 0.000 0.970 435 Y HN 0.235 nan 8.280 nan 0.000 0.498 436 K N -0.013 120.350 120.400 -0.062 0.000 2.032 436 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 436 K C 2.139 178.675 176.600 -0.107 0.000 1.048 436 K CA 1.893 58.080 56.287 -0.167 0.000 0.927 436 K CB -0.265 32.225 32.500 -0.018 0.000 0.712 436 K HN 0.437 nan 8.250 nan 0.000 0.441 437 E N 0.273 120.464 120.200 -0.015 0.000 2.049 437 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 437 E C 1.984 178.602 176.600 0.030 0.000 1.007 437 E CA 1.624 58.037 56.400 0.021 0.000 0.809 437 E CB -0.007 29.727 29.700 0.056 0.000 0.749 437 E HN 0.042 nan 8.360 nan 0.000 0.450 438 V N 0.856 120.794 119.914 0.040 0.000 2.282 438 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 438 V C 2.297 178.391 176.094 -0.001 0.000 1.057 438 V CA 1.964 64.305 62.300 0.069 0.000 1.032 438 V CB -0.550 31.338 31.823 0.109 0.000 0.645 438 V HN 0.144 nan 8.190 nan 0.000 0.447 439 R N 0.797 121.223 120.500 -0.123 0.000 2.115 439 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 439 R C 2.103 178.352 176.300 -0.086 0.000 1.133 439 R CA 1.710 57.712 56.100 -0.162 0.000 0.935 439 R CB -0.701 29.404 30.300 -0.325 0.000 0.853 439 R HN 0.691 nan 8.270 nan 0.000 0.433 440 Q N -0.235 119.519 119.800 -0.077 0.000 2.307 440 Q HA 0.082 4.422 4.340 -0.000 0.000 0.216 440 Q C 0.712 176.665 176.000 -0.078 0.000 0.931 440 Q CA 0.388 56.154 55.803 -0.062 0.000 0.953 440 Q CB 0.281 28.990 28.738 -0.048 0.000 1.006 440 Q HN 0.239 nan 8.270 nan 0.000 0.472 441 R N -1.633 118.817 120.500 -0.083 0.000 2.729 441 R HA 0.160 4.500 4.340 -0.000 0.000 0.215 441 R C -0.008 176.189 176.300 -0.172 0.000 0.970 441 R CA 0.421 56.407 56.100 -0.190 0.000 1.196 441 R CB 1.288 31.496 30.300 -0.153 0.000 1.670 441 R HN 0.023 nan 8.270 nan 0.000 0.575 442 T N -0.477 114.050 114.554 -0.046 0.000 2.787 442 T HA 0.325 4.675 4.350 -0.000 0.000 0.297 442 T C -0.548 174.155 174.700 0.004 0.000 1.221 442 T CA -0.706 61.389 62.100 -0.009 0.000 1.006 442 T CB 1.880 70.783 68.868 0.059 0.000 1.328 442 T HN -0.055 nan 8.240 nan 0.000 0.509 443 N N -0.131 118.577 118.700 0.014 0.000 2.241 443 N HA 0.239 4.979 4.740 -0.000 0.000 0.238 443 N C 1.400 176.925 175.510 0.026 0.000 1.244 443 N CA 0.073 53.136 53.050 0.022 0.000 0.880 443 N CB 0.795 39.294 38.487 0.020 0.000 1.179 443 N HN 0.630 nan 8.380 nan 0.000 0.513 444 A N 0.709 123.542 122.820 0.022 0.000 1.948 444 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 444 A C 1.064 178.627 177.584 -0.034 0.000 1.177 444 A CA 0.855 52.893 52.037 0.001 0.000 0.636 444 A CB -0.293 18.709 19.000 0.003 0.000 0.815 444 A HN 0.239 nan 8.150 nan 0.000 0.449 445 L N 2.075 123.292 121.223 -0.010 0.000 2.295 445 L HA 0.192 4.532 4.340 -0.000 0.000 0.288 445 L C -0.341 176.580 176.870 0.084 0.000 1.079 445 L CA -0.772 54.068 54.840 -0.001 0.000 0.830 445 L CB 0.364 42.495 42.059 0.120 0.000 1.200 445 L HN 0.507 nan 8.230 nan 0.000 0.438 446 D N 2.109 122.563 120.400 0.089 0.000 2.363 446 D HA 0.079 4.719 4.640 -0.000 0.000 0.240 446 D C 1.152 177.531 176.300 0.131 0.000 1.236 446 D CA -0.719 53.348 54.000 0.111 0.000 0.927 446 D CB 0.954 41.822 40.800 0.112 0.000 1.150 446 D HN 0.177 nan 8.370 nan 0.000 0.458 447 V N -0.214 119.752 119.914 0.085 0.000 2.332 447 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 447 V C 2.544 178.576 176.094 -0.103 0.000 1.055 447 V CA 2.178 64.510 62.300 0.054 0.000 1.038 447 V CB -1.319 30.555 31.823 0.085 0.000 0.651 447 V HN 0.712 nan 8.190 nan 0.000 0.450 448 Q N -0.382 119.281 119.800 -0.228 0.000 2.016 448 Q HA -0.219 4.121 4.340 -0.000 0.000 0.200 448 Q C 2.204 178.097 176.000 -0.179 0.000 0.978 448 Q CA 2.108 57.507 55.803 -0.675 0.000 0.833 448 Q CB -0.260 28.263 28.738 -0.357 0.000 0.895 448 Q HN 0.565 nan 8.270 nan 0.000 0.427 449 F N 1.027 120.959 119.950 -0.029 0.000 2.025 449 F HA -0.353 4.174 4.527 -0.000 0.000 0.297 449 F C 2.453 178.168 175.800 -0.141 0.000 1.132 449 F CA 1.944 59.909 58.000 -0.058 0.000 1.191 449 F CB -0.812 38.139 39.000 -0.082 0.000 0.963 449 F HN 0.260 nan 8.300 nan 0.000 0.481 450 C N -0.503 118.874 119.300 0.129 0.000 2.392 450 C HA -0.278 4.182 4.460 -0.000 0.000 0.276 450 C C 2.509 177.358 174.990 -0.235 0.000 1.212 450 C CA 1.173 60.189 59.018 -0.003 0.000 1.791 450 C CB -2.028 25.850 27.740 0.229 0.000 2.063 450 C HN 0.862 nan 8.230 nan 0.000 0.481 451 W N -0.398 120.706 121.300 -0.327 0.000 2.413 451 W HA -0.116 4.544 4.660 -0.000 0.000 0.315 451 W C 2.564 178.827 176.519 -0.427 0.000 1.186 451 W CA 1.543 58.664 57.345 -0.374 0.000 1.326 451 W CB -1.129 28.094 29.460 -0.395 0.000 1.153 451 W HN 0.477 nan 8.180 nan 0.000 0.489 452 Y N 0.586 120.417 120.300 -0.780 0.000 2.114 452 Y HA -0.388 4.162 4.550 -0.000 0.000 0.282 452 Y C 2.614 177.808 175.900 -1.177 0.000 1.165 452 Y CA 1.878 59.338 58.100 -1.067 0.000 1.148 452 Y CB -0.503 37.593 38.460 -0.607 0.000 0.972 452 Y HN 0.082 nan 8.280 nan 0.000 0.504 453 L N 0.173 120.838 121.223 -0.929 0.000 1.970 453 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 453 L C 2.248 178.688 176.870 -0.717 0.000 1.071 453 L CA 1.915 56.247 54.840 -0.847 0.000 0.751 453 L CB -0.570 41.035 42.059 -0.758 0.000 0.889 453 L HN 0.296 nan 8.230 nan 0.000 0.432 454 I N -0.407 119.644 120.570 -0.865 0.000 2.248 454 I HA -0.336 3.834 4.170 -0.000 0.000 0.248 454 I C 2.582 178.318 176.117 -0.634 0.000 1.107 454 I CA 1.043 61.729 61.300 -1.024 0.000 1.373 454 I CB -0.342 36.993 38.000 -1.109 0.000 1.055 454 I HN 0.454 nan 8.210 nan 0.000 0.418 455 Q N 0.431 119.811 119.800 -0.701 0.000 2.046 455 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 455 Q C 2.305 178.206 176.000 -0.166 0.000 0.975 455 Q CA 2.071 57.578 55.803 -0.493 0.000 0.836 455 Q CB -0.756 27.299 28.738 -1.139 0.000 0.896 455 Q HN 0.436 nan 8.270 nan 0.000 0.428 456 T N 1.151 115.533 114.554 -0.287 0.000 2.674 456 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 456 T C 1.796 176.493 174.700 -0.006 0.000 1.039 456 T CA 1.047 63.078 62.100 -0.115 0.000 1.150 456 T CB -0.339 68.383 68.868 -0.244 0.000 0.864 456 T HN 0.172 nan 8.240 nan 0.000 0.427 457 L N 0.494 121.670 121.223 -0.079 0.000 2.081 457 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 457 L C 2.866 179.768 176.870 0.052 0.000 1.080 457 L CA 1.544 56.389 54.840 0.008 0.000 0.754 457 L CB -0.657 41.408 42.059 0.011 0.000 0.893 457 L HN 0.232 nan 8.230 nan 0.000 0.433 458 R N 0.074 120.586 120.500 0.020 0.000 2.061 458 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 458 R C 2.004 178.239 176.300 -0.108 0.000 1.140 458 R CA 1.402 57.482 56.100 -0.034 0.000 0.940 458 R CB -0.215 30.031 30.300 -0.090 0.000 0.839 458 R HN 0.138 nan 8.270 nan 0.000 0.429 459 F N 0.387 120.331 119.950 -0.011 0.000 2.802 459 F HA 0.028 4.555 4.527 -0.000 0.000 0.302 459 F C 0.714 176.527 175.800 0.022 0.000 1.211 459 F CA 0.843 58.850 58.000 0.013 0.000 1.431 459 F CB 0.008 39.020 39.000 0.021 0.000 1.114 459 F HN 0.168 nan 8.300 nan 0.000 0.567 460 N N -1.680 117.096 118.700 0.128 0.000 2.116 460 N HA 0.193 4.933 4.740 -0.000 0.000 0.230 460 N C 1.459 177.016 175.510 0.077 0.000 1.326 460 N CA 0.424 53.541 53.050 0.112 0.000 0.867 460 N CB 1.014 39.578 38.487 0.128 0.000 1.174 460 N HN 0.124 nan 8.380 nan 0.000 0.506 461 G N 0.356 109.183 108.800 0.045 0.000 2.257 461 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.267 461 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.267 461 G C 1.241 176.174 174.900 0.055 0.000 0.984 461 G CA 1.490 46.610 45.100 0.033 0.000 0.626 461 G HN 0.334 nan 8.290 nan 0.000 0.540 462 T N -0.298 114.310 114.554 0.090 0.000 2.649 462 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 462 T C 1.444 176.213 174.700 0.114 0.000 1.036 462 T CA 2.102 64.282 62.100 0.133 0.000 1.157 462 T CB -0.035 68.950 68.868 0.195 0.000 0.861 462 T HN 0.674 nan 8.240 nan 0.000 0.445 463 R N -1.169 119.381 120.500 0.084 0.000 2.870 463 R HA 0.616 4.956 4.340 -0.000 0.000 0.262 463 R C -1.829 174.472 176.300 0.002 0.000 1.112 463 R CA -0.709 55.410 56.100 0.031 0.000 0.976 463 R CB 1.486 31.811 30.300 0.042 0.000 1.261 463 R HN 0.093 nan 8.270 nan 0.000 0.453 464 V N -1.311 118.526 119.914 -0.129 0.000 2.789 464 V HA 0.798 4.918 4.120 -0.000 0.000 0.311 464 V C -1.127 174.794 176.094 -0.288 0.000 1.073 464 V CA -0.707 61.529 62.300 -0.105 0.000 0.921 464 V CB 1.827 33.591 31.823 -0.098 0.000 1.009 464 V HN 0.512 nan 8.190 nan 0.000 0.426 465 F N 0.517 120.440 119.950 -0.046 0.000 2.599 465 F HA 0.681 5.208 4.527 -0.000 0.000 0.311 465 F C 0.740 176.536 175.800 -0.007 0.000 1.076 465 F CA -0.585 57.400 58.000 -0.027 0.000 0.937 465 F CB 2.549 41.513 39.000 -0.061 0.000 1.282 465 F HN 0.624 nan 8.300 nan 0.000 0.460 466 S N 2.231 118.064 115.700 0.222 0.000 2.560 466 S HA 0.045 4.515 4.470 -0.000 0.000 0.284 466 S C 1.198 175.876 174.600 0.130 0.000 1.327 466 S CA -0.657 57.627 58.200 0.140 0.000 1.055 466 S CB 0.831 64.114 63.200 0.138 0.000 0.868 466 S HN 0.493 nan 8.310 nan 0.000 0.506 467 K N 2.261 122.713 120.400 0.087 0.000 2.074 467 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 467 K C 2.052 178.707 176.600 0.091 0.000 1.048 467 K CA 1.528 57.859 56.287 0.073 0.000 0.926 467 K CB -0.328 32.206 32.500 0.056 0.000 0.713 467 K HN 0.773 nan 8.250 nan 0.000 0.444 468 E N -0.027 120.236 120.200 0.105 0.000 2.072 468 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 468 E C 1.812 178.501 176.600 0.149 0.000 0.985 468 E CA 1.179 57.654 56.400 0.124 0.000 0.801 468 E CB -0.846 28.921 29.700 0.112 0.000 0.750 468 E HN 0.154 nan 8.360 nan 0.000 0.452 469 T N 1.142 115.798 114.554 0.171 0.000 2.951 469 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 469 T C 1.968 176.762 174.700 0.156 0.000 1.073 469 T CA 1.357 63.587 62.100 0.216 0.000 1.134 469 T CB -0.151 68.919 68.868 0.337 0.000 0.884 469 T HN 0.210 nan 8.240 nan 0.000 0.479 470 S N 0.592 116.357 115.700 0.108 0.000 2.428 470 S HA -0.099 4.371 4.470 -0.000 0.000 0.230 470 S C 1.603 176.244 174.600 0.069 0.000 1.014 470 S CA 0.834 59.052 58.200 0.031 0.000 0.957 470 S CB -0.275 62.946 63.200 0.034 0.000 0.784 470 S HN 0.317 nan 8.310 nan 0.000 0.499 471 D N 1.018 121.460 120.400 0.071 0.000 2.149 471 D HA -0.001 4.639 4.640 -0.000 0.000 0.206 471 D C 1.906 178.240 176.300 0.057 0.000 0.967 471 D CA 0.764 54.753 54.000 -0.019 0.000 0.848 471 D CB -0.511 40.282 40.800 -0.011 0.000 0.998 471 D HN 0.567 nan 8.370 nan 0.000 0.474 472 E N 0.664 120.989 120.200 0.208 0.000 2.097 472 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 472 E C 1.818 178.559 176.600 0.234 0.000 1.000 472 E CA 1.276 57.847 56.400 0.285 0.000 0.804 472 E CB 0.041 29.867 29.700 0.211 0.000 0.740 472 E HN 0.168 nan 8.360 nan 0.000 0.454 473 A N -0.058 122.876 122.820 0.190 0.000 1.968 473 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 473 A C 2.295 180.016 177.584 0.228 0.000 1.169 473 A CA 1.690 53.849 52.037 0.203 0.000 0.638 473 A CB -0.544 18.545 19.000 0.148 0.000 0.812 473 A HN 0.319 nan 8.150 nan 0.000 0.446 474 T N -0.657 114.000 114.554 0.171 0.000 2.732 474 T HA -0.043 4.307 4.350 -0.000 0.000 0.261 474 T C 1.574 176.201 174.700 -0.121 0.000 1.040 474 T CA 1.316 63.406 62.100 -0.017 0.000 1.145 474 T CB -0.484 68.347 68.868 -0.063 0.000 0.866 474 T HN 0.424 nan 8.240 nan 0.000 0.427 475 F N 1.952 121.898 119.950 -0.006 0.000 2.027 475 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 475 F C 2.906 178.656 175.800 -0.083 0.000 1.129 475 F CA 1.132 59.098 58.000 -0.057 0.000 1.195 475 F CB -0.725 38.255 39.000 -0.033 0.000 0.960 475 F HN 0.128 nan 8.300 nan 0.000 0.485 476 A N -0.372 122.566 122.820 0.197 0.000 1.940 476 A HA -0.316 4.004 4.320 -0.000 0.000 0.221 476 A C 1.995 179.629 177.584 0.083 0.000 1.190 476 A CA 2.212 54.309 52.037 0.101 0.000 0.647 476 A CB -1.269 17.806 19.000 0.124 0.000 0.821 476 A HN 0.469 nan 8.150 nan 0.000 0.457 477 F N 0.237 120.093 119.950 -0.157 0.000 2.219 477 F HA 0.235 4.762 4.527 -0.000 0.000 0.294 477 F C 2.539 178.144 175.800 -0.325 0.000 1.086 477 F CA 0.382 58.221 58.000 -0.267 0.000 1.330 477 F CB -0.822 37.920 39.000 -0.429 0.000 1.047 477 F HN 0.246 nan 8.300 nan 0.000 0.495 478 A N 0.297 122.926 122.820 -0.317 0.000 1.978 478 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 478 A C 2.392 179.793 177.584 -0.305 0.000 1.170 478 A CA 1.990 53.810 52.037 -0.362 0.000 0.636 478 A CB -1.371 17.502 19.000 -0.212 0.000 0.810 478 A HN 0.444 nan 8.150 nan 0.000 0.448 479 A N -1.330 121.325 122.820 -0.275 0.000 1.835 479 A HA -0.069 4.251 4.320 -0.000 0.000 0.213 479 A C 2.007 179.244 177.584 -0.578 0.000 1.210 479 A CA 1.314 53.077 52.037 -0.456 0.000 0.605 479 A CB -0.557 18.161 19.000 -0.470 0.000 0.860 479 A HN 0.401 nan 8.150 nan 0.000 0.447 480 Q N -0.019 119.562 119.800 -0.366 0.000 2.268 480 Q HA -0.184 4.156 4.340 -0.000 0.000 0.210 480 Q C 2.020 177.927 176.000 -0.155 0.000 0.988 480 Q CA 1.331 57.031 55.803 -0.173 0.000 0.883 480 Q CB -0.621 28.136 28.738 0.031 0.000 0.911 480 Q HN 0.715 nan 8.270 nan 0.000 0.430 481 L N -0.133 120.899 121.223 -0.317 0.000 2.095 481 L HA -0.107 4.233 4.340 -0.000 0.000 0.204 481 L C 2.489 179.219 176.870 -0.233 0.000 1.080 481 L CA 0.842 55.474 54.840 -0.346 0.000 0.759 481 L CB -0.276 41.421 42.059 -0.603 0.000 0.914 481 L HN 0.230 nan 8.230 nan 0.000 0.439 482 E N 0.461 120.523 120.200 -0.230 0.000 2.077 482 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 482 E C 2.232 178.844 176.600 0.021 0.000 0.989 482 E CA 1.280 57.594 56.400 -0.142 0.000 0.800 482 E CB -0.135 29.538 29.700 -0.044 0.000 0.746 482 E HN 0.429 nan 8.360 nan 0.000 0.452 483 F N -0.012 119.887 119.950 -0.085 0.000 2.307 483 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 483 F C 2.058 177.821 175.800 -0.061 0.000 1.076 483 F CA 0.122 58.096 58.000 -0.044 0.000 1.383 483 F CB 0.044 39.036 39.000 -0.013 0.000 1.055 483 F HN 0.163 nan 8.300 nan 0.000 0.526 484 A N -0.809 122.070 122.820 0.099 0.000 2.307 484 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 484 A C 1.127 178.661 177.584 -0.084 0.000 1.228 484 A CA 0.124 52.183 52.037 0.038 0.000 0.857 484 A CB -0.027 19.070 19.000 0.162 0.000 0.897 484 A HN 0.391 nan 8.150 nan 0.000 0.495 485 Q N -2.401 117.292 119.800 -0.179 0.000 2.342 485 Q HA -0.199 4.141 4.340 -0.000 0.000 0.196 485 Q C 0.099 175.823 176.000 -0.460 0.000 0.629 485 Q CA 1.291 56.899 55.803 -0.324 0.000 1.365 485 Q CB -2.331 26.344 28.738 -0.105 0.000 1.406 485 Q HN 0.666 nan 8.270 nan 0.000 0.840 486 L N 2.559 123.602 121.223 -0.300 0.000 2.416 486 L HA 0.098 4.438 4.340 -0.000 0.000 0.243 486 L C 1.731 178.494 176.870 -0.177 0.000 1.373 486 L CA -0.266 54.489 54.840 -0.142 0.000 1.227 486 L CB -0.283 41.755 42.059 -0.035 0.000 1.428 486 L HN 0.118 nan 8.230 nan 0.000 0.425 487 H N 1.427 120.521 119.070 0.039 0.000 2.423 487 H HA -0.068 4.488 4.556 -0.000 0.000 0.297 487 H C 1.994 177.347 175.328 0.042 0.000 1.075 487 H CA 1.229 57.294 56.048 0.027 0.000 1.342 487 H CB 0.111 29.887 29.762 0.024 0.000 1.395 487 H HN 0.646 nan 8.280 nan 0.000 0.530 488 G N 0.737 109.631 108.800 0.157 0.000 2.484 488 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.215 488 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.215 488 G C 1.656 176.634 174.900 0.129 0.000 1.219 488 G CA 0.898 46.071 45.100 0.121 0.000 0.791 488 G HN 0.410 nan 8.290 nan 0.000 0.550 489 H N 0.947 120.044 119.070 0.045 0.000 2.319 489 H HA -0.131 4.425 4.556 -0.000 0.000 0.297 489 H C 2.812 178.087 175.328 -0.089 0.000 1.097 489 H CA 1.873 57.944 56.048 0.037 0.000 1.285 489 H CB -0.522 29.227 29.762 -0.022 0.000 1.368 489 H HN 0.377 nan 8.280 nan 0.000 0.495 490 S N -0.348 115.367 115.700 0.026 0.000 2.474 490 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 490 S C 2.143 176.707 174.600 -0.059 0.000 0.997 490 S CA 0.887 59.004 58.200 -0.138 0.000 0.949 490 S CB -0.267 62.841 63.200 -0.154 0.000 0.766 490 S HN 0.314 nan 8.310 nan 0.000 0.517 491 L N 0.803 122.055 121.223 0.048 0.000 2.102 491 L HA 0.255 4.595 4.340 -0.000 0.000 0.202 491 L C 1.847 178.795 176.870 0.130 0.000 1.076 491 L CA 1.643 56.527 54.840 0.074 0.000 0.761 491 L CB -1.190 40.925 42.059 0.093 0.000 0.921 491 L HN 0.508 nan 8.230 nan 0.000 0.444 492 F N -0.389 119.541 119.950 -0.033 0.000 2.015 492 F HA -0.373 4.154 4.527 -0.000 0.000 0.297 492 F C 2.237 178.091 175.800 0.090 0.000 1.141 492 F CA 2.416 60.411 58.000 -0.008 0.000 1.192 492 F CB -0.314 38.634 39.000 -0.086 0.000 0.957 492 F HN -0.058 nan 8.300 nan 0.000 0.491 493 V N 0.667 120.452 119.914 -0.216 0.000 2.277 493 V HA -0.412 3.708 4.120 -0.000 0.000 0.253 493 V C 2.377 178.434 176.094 -0.062 0.000 1.067 493 V CA 2.229 64.261 62.300 -0.447 0.000 1.047 493 V CB -1.189 30.119 31.823 -0.858 0.000 0.649 493 V HN 0.495 nan 8.190 nan 0.000 0.447 494 S N -0.812 114.838 115.700 -0.083 0.000 2.400 494 S HA -0.305 4.165 4.470 -0.000 0.000 0.234 494 S C 1.995 176.602 174.600 0.012 0.000 1.049 494 S CA 1.878 60.043 58.200 -0.058 0.000 1.039 494 S CB -0.757 62.424 63.200 -0.032 0.000 0.856 494 S HN 0.741 nan 8.310 nan 0.000 0.465 495 C N 0.820 120.170 119.300 0.083 0.000 2.413 495 C HA -0.059 4.401 4.460 -0.000 0.000 0.276 495 C C 2.048 177.047 174.990 0.014 0.000 1.248 495 C CA 0.069 59.102 59.018 0.026 0.000 1.742 495 C CB -1.919 25.809 27.740 -0.019 0.000 2.017 495 C HN 0.551 nan 8.230 nan 0.000 0.481 496 F N 0.961 120.948 119.950 0.062 0.000 2.549 496 F HA -0.001 4.526 4.527 -0.000 0.000 0.295 496 F C 1.053 176.897 175.800 0.073 0.000 1.124 496 F CA 0.200 58.286 58.000 0.144 0.000 1.482 496 F CB -1.108 38.064 39.000 0.286 0.000 1.108 496 F HN 0.093 nan 8.300 nan 0.000 0.602 497 L N 0.347 121.631 121.223 0.103 0.000 2.456 497 L HA -0.009 4.331 4.340 -0.000 0.000 0.272 497 L C 1.178 178.058 176.870 0.016 0.000 1.189 497 L CA 0.674 55.495 54.840 -0.032 0.000 0.846 497 L CB 0.127 42.084 42.059 -0.170 0.000 1.111 497 L HN 0.020 nan 8.230 nan 0.000 0.475 498 N N 0.421 119.130 118.700 0.016 0.000 2.368 498 N HA -0.068 4.672 4.740 -0.000 0.000 0.176 498 N C -0.200 175.326 175.510 0.026 0.000 1.021 498 N CA 0.231 53.299 53.050 0.030 0.000 0.888 498 N CB 0.148 38.657 38.487 0.036 0.000 0.995 498 N HN 0.591 nan 8.380 nan 0.000 0.437 499 D N 0.952 121.368 120.400 0.026 0.000 2.346 499 D HA -0.018 4.622 4.640 -0.000 0.000 0.260 499 D C 0.307 176.624 176.300 0.028 0.000 1.252 499 D CA 0.081 54.107 54.000 0.042 0.000 0.895 499 D CB 0.400 41.248 40.800 0.081 0.000 1.097 499 D HN 0.092 nan 8.370 nan 0.000 0.489 500 D N 3.498 123.914 120.400 0.028 0.000 2.097 500 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 500 D C 1.533 177.833 176.300 0.001 0.000 0.989 500 D CA 0.970 54.984 54.000 0.022 0.000 0.827 500 D CB 0.222 41.045 40.800 0.038 0.000 0.966 500 D HN 0.339 nan 8.370 nan 0.000 0.456 501 K N 1.268 121.676 120.400 0.013 0.000 2.001 501 K HA -0.135 4.185 4.320 -0.000 0.000 0.214 501 K C 2.017 178.609 176.600 -0.014 0.000 1.050 501 K CA 1.712 58.000 56.287 0.002 0.000 0.934 501 K CB -0.642 31.870 32.500 0.021 0.000 0.718 501 K HN 0.060 nan 8.250 nan 0.000 0.443 502 A N 0.224 123.066 122.820 0.037 0.000 1.902 502 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 502 A C 2.335 179.937 177.584 0.029 0.000 1.181 502 A CA 2.140 54.234 52.037 0.095 0.000 0.623 502 A CB -1.099 18.066 19.000 0.274 0.000 0.818 502 A HN 0.418 nan 8.150 nan 0.000 0.443 503 A N -0.095 122.708 122.820 -0.028 0.000 1.865 503 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 503 A C 2.010 179.445 177.584 -0.248 0.000 1.191 503 A CA 2.055 54.037 52.037 -0.092 0.000 0.623 503 A CB -0.727 18.238 19.000 -0.059 0.000 0.826 503 A HN 0.712 nan 8.150 nan 0.000 0.444 504 E N -0.114 119.863 120.200 -0.372 0.000 2.007 504 E HA -0.334 4.016 4.350 -0.000 0.000 0.203 504 E C 1.829 178.074 176.600 -0.592 0.000 1.020 504 E CA 1.871 57.752 56.400 -0.864 0.000 0.845 504 E CB -0.374 29.026 29.700 -0.501 0.000 0.779 504 E HN 0.543 nan 8.360 nan 0.000 0.466 505 D N -0.684 119.550 120.400 -0.276 0.000 2.177 505 D HA -0.232 4.408 4.640 -0.000 0.000 0.189 505 D C 1.901 178.128 176.300 -0.122 0.000 1.002 505 D CA 3.029 56.939 54.000 -0.150 0.000 0.845 505 D CB -0.667 40.092 40.800 -0.069 0.000 0.960 505 D HN 0.290 nan 8.370 nan 0.000 0.447 506 T N 0.648 115.159 114.554 -0.071 0.000 2.653 506 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 506 T C 1.979 176.651 174.700 -0.047 0.000 1.035 506 T CA 1.535 63.623 62.100 -0.019 0.000 1.154 506 T CB -0.239 68.665 68.868 0.061 0.000 0.862 506 T HN 0.190 nan 8.240 nan 0.000 0.441 507 I N 1.449 121.956 120.570 -0.104 0.000 2.072 507 I HA -0.167 4.003 4.170 -0.000 0.000 0.235 507 I C 2.523 178.638 176.117 -0.004 0.000 1.058 507 I CA 1.548 62.824 61.300 -0.040 0.000 1.320 507 I CB -1.207 36.781 38.000 -0.020 0.000 1.047 507 I HN 0.327 nan 8.210 nan 0.000 0.397 508 K N 1.410 121.788 120.400 -0.037 0.000 1.986 508 K HA -0.314 4.006 4.320 -0.000 0.000 0.230 508 K C 2.328 178.931 176.600 0.004 0.000 1.048 508 K CA 2.559 58.870 56.287 0.040 0.000 1.008 508 K CB -0.484 32.021 32.500 0.008 0.000 0.737 508 K HN 0.070 nan 8.250 nan 0.000 0.447 509 R N 0.181 120.667 120.500 -0.024 0.000 2.190 509 R HA -0.236 4.104 4.340 -0.000 0.000 0.255 509 R C 2.507 178.792 176.300 -0.026 0.000 1.143 509 R CA 2.299 58.384 56.100 -0.025 0.000 0.965 509 R CB -0.481 29.802 30.300 -0.029 0.000 0.889 509 R HN 0.477 nan 8.270 nan 0.000 0.448 510 L N 0.022 121.234 121.223 -0.017 0.000 2.179 510 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 510 L C 1.974 178.822 176.870 -0.037 0.000 1.096 510 L CA 1.208 56.033 54.840 -0.025 0.000 0.779 510 L CB -0.129 41.938 42.059 0.013 0.000 0.922 510 L HN -0.013 nan 8.230 nan 0.000 0.443 511 V N 0.145 120.057 119.914 -0.004 0.000 2.255 511 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 511 V C 2.569 178.648 176.094 -0.025 0.000 1.051 511 V CA 2.510 64.811 62.300 0.002 0.000 1.018 511 V CB -0.727 31.118 31.823 0.036 0.000 0.641 511 V HN 0.440 nan 8.190 nan 0.000 0.445 512 M N -0.375 119.208 119.600 -0.028 0.000 2.074 512 M HA -0.150 4.330 4.480 -0.000 0.000 0.259 512 M C 2.413 178.674 176.300 -0.066 0.000 1.079 512 M CA 1.793 57.069 55.300 -0.041 0.000 1.119 512 M CB -0.765 31.812 32.600 -0.038 0.000 1.297 512 M HN 0.100 nan 8.290 nan 0.000 0.416 513 R N 0.603 121.058 120.500 -0.076 0.000 2.407 513 R HA -0.176 4.164 4.340 -0.000 0.000 0.241 513 R C 0.300 176.513 176.300 -0.144 0.000 1.180 513 R CA 1.144 57.181 56.100 -0.104 0.000 1.048 513 R CB 0.101 30.347 30.300 -0.090 0.000 0.847 513 R HN 0.412 nan 8.270 nan 0.000 0.488 514 E N -1.120 118.996 120.200 -0.140 0.000 2.703 514 E HA 0.007 4.357 4.350 -0.000 0.000 0.214 514 E C 1.370 177.918 176.600 -0.087 0.000 0.944 514 E CA 0.180 56.479 56.400 -0.167 0.000 1.299 514 E CB 0.018 29.518 29.700 -0.334 0.000 1.189 514 E HN 0.342 nan 8.360 nan 0.000 0.597 515 I N -0.068 120.471 120.570 -0.052 0.000 2.285 515 I HA -0.362 3.808 4.170 -0.000 0.000 0.254 515 I C 1.973 178.087 176.117 -0.006 0.000 1.093 515 I CA 1.709 62.999 61.300 -0.017 0.000 1.368 515 I CB -1.446 36.552 38.000 -0.003 0.000 1.054 515 I HN -0.110 nan 8.210 nan 0.000 0.435 516 T N 2.356 116.902 114.554 -0.013 0.000 2.502 516 T HA -0.144 4.206 4.350 -0.000 0.000 0.258 516 T C 1.786 176.490 174.700 0.007 0.000 1.146 516 T CA 1.944 64.045 62.100 0.001 0.000 1.208 516 T CB -0.550 68.318 68.868 -0.000 0.000 0.864 516 T HN 0.202 nan 8.240 nan 0.000 0.402 517 L N 0.852 122.080 121.223 0.009 0.000 2.189 517 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 517 L C 2.001 178.894 176.870 0.039 0.000 1.097 517 L CA 1.279 56.138 54.840 0.031 0.000 0.764 517 L CB -1.056 41.037 42.059 0.057 0.000 0.900 517 L HN 0.278 nan 8.230 nan 0.000 0.436 518 L N -0.101 121.142 121.223 0.033 0.000 2.713 518 L HA 0.017 4.357 4.340 -0.000 0.000 0.245 518 L C 1.198 178.089 176.870 0.037 0.000 1.169 518 L CA 0.164 55.030 54.840 0.044 0.000 0.962 518 L CB -0.395 41.689 42.059 0.042 0.000 1.161 518 L HN 0.270 nan 8.230 nan 0.000 0.427 519 R N -1.266 119.245 120.500 0.019 0.000 2.549 519 R HA 0.294 4.634 4.340 -0.000 0.000 0.399 519 R C 1.298 177.577 176.300 -0.034 0.000 0.964 519 R CA 0.551 56.648 56.100 -0.004 0.000 1.173 519 R CB 0.674 30.971 30.300 -0.006 0.000 1.535 519 R HN 0.205 nan 8.270 nan 0.000 0.551 520 A N 1.260 124.072 122.820 -0.014 0.000 1.843 520 A HA 0.160 4.479 4.320 -0.000 0.000 0.213 520 A C 1.036 178.601 177.584 -0.032 0.000 1.239 520 A CA 0.888 52.912 52.037 -0.022 0.000 0.606 520 A CB -0.024 18.976 19.000 -0.000 0.000 0.903 520 A HN 0.147 nan 8.150 nan 0.000 0.455 521 S N -0.860 114.837 115.700 -0.005 0.000 2.693 521 S HA 0.358 4.828 4.470 -0.000 0.000 0.276 521 S C 0.931 175.545 174.600 0.024 0.000 1.192 521 S CA -0.037 58.166 58.200 0.005 0.000 0.994 521 S CB 1.333 64.546 63.200 0.022 0.000 1.012 521 S HN 0.373 nan 8.310 nan 0.000 0.550 522 T N 2.648 117.229 114.554 0.044 0.000 2.995 522 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 522 T C 1.909 176.664 174.700 0.092 0.000 1.091 522 T CA 1.035 63.204 62.100 0.114 0.000 1.128 522 T CB -0.436 68.489 68.868 0.096 0.000 0.891 522 T HN 0.729 nan 8.240 nan 0.000 0.492 523 N N 1.185 119.915 118.700 0.049 0.000 2.459 523 N HA -0.096 4.644 4.740 -0.000 0.000 0.181 523 N C 0.883 176.410 175.510 0.029 0.000 1.046 523 N CA 0.868 53.932 53.050 0.024 0.000 0.904 523 N CB -0.083 38.418 38.487 0.023 0.000 0.964 523 N HN 0.339 nan 8.380 nan 0.000 0.444 524 D N -0.606 119.827 120.400 0.055 0.000 2.355 524 D HA -0.027 4.613 4.640 -0.000 0.000 0.206 524 D C 1.324 177.690 176.300 0.110 0.000 1.010 524 D CA 0.198 54.235 54.000 0.061 0.000 0.875 524 D CB 0.184 41.012 40.800 0.047 0.000 0.966 524 D HN 0.503 nan 8.370 nan 0.000 0.512 525 H N 0.942 120.004 119.070 -0.013 0.000 2.276 525 H HA 0.045 4.601 4.556 -0.000 0.000 0.307 525 H C 2.363 177.673 175.328 -0.030 0.000 1.061 525 H CA 0.494 56.532 56.048 -0.016 0.000 1.336 525 H CB 0.298 30.052 29.762 -0.014 0.000 1.396 525 H HN -0.069 nan 8.280 nan 0.000 0.503 526 I N 1.281 121.853 120.570 0.004 0.000 2.367 526 I HA -0.349 3.821 4.170 -0.000 0.000 0.256 526 I C 2.203 178.265 176.117 -0.092 0.000 1.132 526 I CA 0.758 62.000 61.300 -0.097 0.000 1.397 526 I CB -0.309 37.637 38.000 -0.091 0.000 1.074 526 I HN 0.322 nan 8.210 nan 0.000 0.435 527 L N 0.549 121.749 121.223 -0.039 0.000 1.921 527 L HA -0.258 4.082 4.340 -0.000 0.000 0.219 527 L C 2.308 179.167 176.870 -0.018 0.000 1.081 527 L CA 1.791 56.612 54.840 -0.032 0.000 0.771 527 L CB -0.868 41.199 42.059 0.013 0.000 0.888 527 L HN 0.343 nan 8.230 nan 0.000 0.433 528 N N 0.221 118.936 118.700 0.025 0.000 2.430 528 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 528 N C 1.743 177.242 175.510 -0.018 0.000 1.032 528 N CA 1.020 54.086 53.050 0.026 0.000 0.893 528 N CB -0.217 38.312 38.487 0.069 0.000 0.957 528 N HN 0.368 nan 8.380 nan 0.000 0.442 529 R N 0.201 120.662 120.500 -0.065 0.000 2.276 529 R HA 0.059 4.399 4.340 -0.000 0.000 0.203 529 R C 1.630 177.871 176.300 -0.098 0.000 1.017 529 R CA -0.083 55.946 56.100 -0.118 0.000 1.010 529 R CB -0.043 30.134 30.300 -0.204 0.000 0.900 529 R HN 0.048 nan 8.270 nan 0.000 0.469 530 L N 0.959 122.132 121.223 -0.084 0.000 1.952 530 L HA -0.258 4.082 4.340 -0.000 0.000 0.231 530 L C 1.126 177.957 176.870 -0.066 0.000 1.088 530 L CA 2.015 56.802 54.840 -0.088 0.000 0.802 530 L CB 0.037 42.061 42.059 -0.059 0.000 0.903 530 L HN 0.054 nan 8.230 nan 0.000 0.439 531 K N -1.540 118.836 120.400 -0.040 0.000 2.664 531 K HA 0.193 4.513 4.320 -0.000 0.000 0.151 531 K C -0.802 175.775 176.600 -0.039 0.000 1.259 531 K CA -0.239 56.023 56.287 -0.040 0.000 1.140 531 K CB 0.213 32.694 32.500 -0.031 0.000 1.054 531 K HN 0.014 nan 8.250 nan 0.000 0.463 532 I N 3.572 124.130 120.570 -0.021 0.000 2.742 532 I HA 0.009 4.179 4.170 -0.000 0.000 0.287 532 I C -1.998 174.068 176.117 -0.085 0.000 1.186 532 I CA -1.726 59.562 61.300 -0.020 0.000 1.417 532 I CB -0.748 37.260 38.000 0.014 0.000 1.377 532 I HN -0.198 nan 8.210 nan 0.000 0.556 533 P HA 0.021 nan 4.420 nan 0.000 0.263 533 P C 0.895 178.131 177.300 -0.107 0.000 1.175 533 P CA 0.347 63.315 63.100 -0.220 0.000 0.761 533 P CB 0.535 31.968 31.700 -0.444 0.000 0.794 534 S N 1.827 117.502 115.700 -0.042 0.000 2.372 534 S HA -0.279 4.191 4.470 -0.000 0.000 0.227 534 S C 1.712 176.378 174.600 0.111 0.000 1.044 534 S CA 1.663 59.895 58.200 0.055 0.000 1.050 534 S CB -0.506 62.740 63.200 0.076 0.000 0.901 534 S HN 0.588 nan 8.310 nan 0.000 0.447 535 Q N 1.168 120.983 119.800 0.024 0.000 1.857 535 Q HA -0.140 4.200 4.340 -0.000 0.000 0.237 535 Q C 2.088 177.837 176.000 -0.419 0.000 1.004 535 Q CA 1.752 57.467 55.803 -0.146 0.000 0.881 535 Q CB -0.956 27.708 28.738 -0.123 0.000 0.946 535 Q HN 0.372 nan 8.270 nan 0.000 0.421 536 L N 0.025 121.090 121.223 -0.263 0.000 2.171 536 L HA -0.248 4.092 4.340 -0.000 0.000 0.216 536 L C 1.992 178.764 176.870 -0.163 0.000 1.084 536 L CA 1.890 56.616 54.840 -0.190 0.000 0.771 536 L CB -0.437 41.580 42.059 -0.069 0.000 0.890 536 L HN 0.523 nan 8.230 nan 0.000 0.437 537 I N -1.528 118.977 120.570 -0.109 0.000 2.193 537 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 537 I C 2.300 178.424 176.117 0.011 0.000 1.084 537 I CA 1.528 62.817 61.300 -0.018 0.000 1.365 537 I CB -0.656 37.372 38.000 0.046 0.000 1.064 537 I HN 0.400 nan 8.210 nan 0.000 0.410 538 F N 1.438 121.391 119.950 0.005 0.000 2.293 538 F HA 0.060 4.587 4.527 -0.000 0.000 0.297 538 F C 1.972 177.781 175.800 0.014 0.000 1.089 538 F CA 0.771 58.773 58.000 0.004 0.000 1.377 538 F CB -1.161 37.837 39.000 -0.005 0.000 1.051 538 F HN -0.073 nan 8.300 nan 0.000 0.511 539 N N 1.488 119.626 118.700 -0.937 0.000 2.025 539 N HA -0.186 4.554 4.740 -0.000 0.000 0.194 539 N C 2.091 177.490 175.510 -0.186 0.000 1.044 539 N CA 2.284 54.922 53.050 -0.687 0.000 0.851 539 N CB -0.837 37.262 38.487 -0.646 0.000 1.036 539 N HN 0.452 nan 8.380 nan 0.000 0.422 540 A N 0.038 122.777 122.820 -0.135 0.000 1.902 540 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 540 A C 2.147 179.740 177.584 0.015 0.000 1.181 540 A CA 1.775 53.786 52.037 -0.043 0.000 0.623 540 A CB -0.821 18.157 19.000 -0.038 0.000 0.818 540 A HN 0.385 nan 8.150 nan 0.000 0.443 541 Q N 0.080 119.902 119.800 0.037 0.000 2.135 541 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 541 Q C 2.015 178.085 176.000 0.117 0.000 0.981 541 Q CA 2.234 58.087 55.803 0.083 0.000 0.856 541 Q CB -0.678 28.131 28.738 0.117 0.000 0.902 541 Q HN 0.583 nan 8.270 nan 0.000 0.425 542 A N 0.142 123.057 122.820 0.158 0.000 1.851 542 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 542 A C 2.026 179.781 177.584 0.286 0.000 1.195 542 A CA 1.574 53.736 52.037 0.208 0.000 0.622 542 A CB -1.059 18.102 19.000 0.270 0.000 0.831 542 A HN 0.480 nan 8.150 nan 0.000 0.444 543 L N -0.657 120.685 121.223 0.199 0.000 2.450 543 L HA -0.080 4.260 4.340 -0.000 0.000 0.224 543 L C 1.990 178.963 176.870 0.172 0.000 1.149 543 L CA 2.138 57.080 54.840 0.170 0.000 0.816 543 L CB -0.259 41.846 42.059 0.077 0.000 0.932 543 L HN 0.348 nan 8.230 nan 0.000 0.449 544 K N -0.746 119.746 120.400 0.154 0.000 2.418 544 K HA -0.035 4.285 4.320 -0.000 0.000 0.195 544 K C 1.258 177.986 176.600 0.213 0.000 1.035 544 K CA 1.064 57.438 56.287 0.145 0.000 1.003 544 K CB -0.035 32.518 32.500 0.088 0.000 0.793 544 K HN 0.411 nan 8.250 nan 0.000 0.494 545 D N -0.638 119.921 120.400 0.264 0.000 2.490 545 D HA -0.019 4.621 4.640 -0.000 0.000 0.244 545 D C 1.401 177.974 176.300 0.454 0.000 0.979 545 D CA 0.386 54.574 54.000 0.313 0.000 0.924 545 D CB -0.121 40.792 40.800 0.189 0.000 1.075 545 D HN 0.150 nan 8.370 nan 0.000 0.488 546 R N -0.215 120.567 120.500 0.470 0.000 2.339 546 R HA -0.109 4.230 4.340 -0.000 0.000 0.199 546 R C 1.307 177.641 176.300 0.056 0.000 1.018 546 R CA 0.536 56.618 56.100 -0.030 0.000 1.036 546 R CB -0.086 29.923 30.300 -0.484 0.000 0.899 546 R HN 0.206 nan 8.270 nan 0.000 0.473 547 Y N -0.739 119.590 120.300 0.049 0.000 2.535 547 Y HA 0.262 4.812 4.550 -0.000 0.000 0.264 547 Y C 1.081 177.003 175.900 0.037 0.000 1.087 547 Y CA 0.215 58.330 58.100 0.025 0.000 1.285 547 Y CB 0.833 39.309 38.460 0.027 0.000 1.200 547 Y HN 0.026 nan 8.280 nan 0.000 0.514 548 E N -0.032 120.232 120.200 0.106 0.000 2.474 548 E HA 0.184 4.534 4.350 -0.000 0.000 0.195 548 E C 1.520 178.127 176.600 0.011 0.000 1.039 548 E CA 0.559 56.982 56.400 0.040 0.000 0.881 548 E CB 0.371 30.149 29.700 0.130 0.000 0.970 548 E HN 0.710 nan 8.360 nan 0.000 0.486 549 G N 3.007 111.820 108.800 0.021 0.000 4.148 549 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.221 549 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.221 549 G C 0.447 175.415 174.900 0.113 0.000 1.373 549 G CA 0.239 45.358 45.100 0.032 0.000 0.940 549 G HN 0.422 nan 8.290 nan 0.000 0.610 550 N N 1.557 120.311 118.700 0.090 0.000 2.374 550 N HA 0.109 4.849 4.740 -0.000 0.000 0.298 550 N C -0.473 175.115 175.510 0.129 0.000 1.273 550 N CA 0.544 53.646 53.050 0.087 0.000 1.093 550 N CB -0.190 38.324 38.487 0.045 0.000 1.486 550 N HN 0.508 nan 8.380 nan 0.000 0.488 551 Y N 2.606 122.914 120.300 0.013 0.000 2.308 551 Y HA 0.311 4.861 4.550 -0.000 0.000 0.329 551 Y C 1.192 177.103 175.900 0.018 0.000 1.111 551 Y CA -0.565 57.547 58.100 0.021 0.000 1.179 551 Y CB 0.552 39.026 38.460 0.022 0.000 1.201 551 Y HN 0.359 nan 8.280 nan 0.000 0.483 552 L N 0.000 120.889 121.223 -0.557 0.000 2.949 552 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 552 L CA 0.000 54.652 54.840 -0.314 0.000 0.813 552 L CB 0.000 41.957 42.059 -0.171 0.000 0.961 552 L HN 0.000 nan 8.230 nan 0.000 0.502