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 3ef1_1_A DATA FIRST_RESID 139 DATA SEQUENCE SDLTVSLEEA SRLESENVKR LRQEKRLSLI VXLDQTIIHA TVDPTVGEWM DATA SEQUENCE SDPGNVNYDV LRDVRSFNLQ EGPSGYTSCY YIKFRPGLAQ FLQKISELYE DATA SEQUENCE LHIYTMGTKA YAKEVAKIID PTGKLFQDRV LSRDDSGSLA QKSLRRLFPC DATA SEQUENCE DTSMVVVIDD RGDVWDWNPN LIKVVPYEFF VGIGDINSXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXAL EEQNKERVTA LELQKSERPL AKQQNALLED EGKPTPSHTL DATA SEQUENCE LHNRDHELER LEKVLKDIHA VYYEEENDIS SRSGNHKHAN VGLIIPKMKQ DATA SEQUENCE KVLKGCRLLF SGVIPLGVDV LSSDIAKWAM SFGAEVVLDF SVPPTHLIAA DATA SEQUENCE KIRTEKVKKA VSMGNIKVVK LNWLTESLSQ WKRLPESDYL LY 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 139 S HA 0.000 nan 4.470 nan 0.000 0.327 139 S C 0.000 174.601 174.600 0.001 0.000 1.055 139 S CA 0.000 58.200 58.200 0.001 0.000 1.107 139 S CB 0.000 nan 63.200 nan 0.000 0.593 140 D N 0.795 121.196 120.400 0.000 0.000 2.355 140 D HA 0.149 4.790 4.640 0.000 0.000 0.253 140 D C 0.858 177.158 176.300 -0.000 0.000 1.187 140 D CA 0.488 54.488 54.000 -0.000 0.000 0.900 140 D CB 0.218 41.018 40.800 -0.001 0.000 0.915 140 D HN 0.336 nan 8.370 nan 0.000 0.516 141 L N -1.082 120.142 121.223 0.001 0.000 2.663 141 L HA 0.072 4.412 4.340 0.000 0.000 0.218 141 L C 2.060 178.931 176.870 0.002 0.000 1.043 141 L CA 0.819 55.660 54.840 0.001 0.000 0.876 141 L CB -0.157 41.902 42.059 0.001 0.000 1.263 141 L HN -0.218 nan 8.230 nan 0.000 0.486 142 T N -0.531 114.025 114.554 0.002 0.000 2.777 142 T HA -0.107 4.243 4.350 0.000 0.000 0.266 142 T C 1.843 176.545 174.700 0.004 0.000 1.040 142 T CA 1.833 63.934 62.100 0.003 0.000 1.141 142 T CB -0.226 68.644 68.868 0.003 0.000 0.868 142 T HN 0.143 nan 8.240 nan 0.000 0.444 143 V N 1.116 121.032 119.914 0.003 0.000 2.379 143 V HA -0.121 3.999 4.120 0.000 0.000 0.245 143 V C 2.693 178.790 176.094 0.004 0.000 1.044 143 V CA 1.710 64.012 62.300 0.003 0.000 1.036 143 V CB -0.784 31.040 31.823 0.003 0.000 0.664 143 V HN 0.471 nan 8.190 nan 0.000 0.453 144 S N -0.040 115.661 115.700 0.003 0.000 2.348 144 S HA -0.155 4.315 4.470 0.000 0.000 0.221 144 S C 1.978 176.580 174.600 0.004 0.000 1.033 144 S CA 1.727 59.929 58.200 0.002 0.000 1.010 144 S CB -0.346 62.855 63.200 0.001 0.000 0.891 144 S HN 0.501 nan 8.310 nan 0.000 0.442 145 L N 1.116 122.342 121.223 0.004 0.000 2.079 145 L HA -0.111 4.229 4.340 0.000 0.000 0.210 145 L C 2.783 179.658 176.870 0.008 0.000 1.081 145 L CA 1.946 56.790 54.840 0.006 0.000 0.752 145 L CB -0.636 41.427 42.059 0.006 0.000 0.896 145 L HN 0.521 nan 8.230 nan 0.000 0.433 146 E N 0.318 120.522 120.200 0.007 0.000 2.106 146 E HA -0.276 4.074 4.350 0.000 0.000 0.192 146 E C 2.031 178.637 176.600 0.009 0.000 0.984 146 E CA 1.183 57.588 56.400 0.008 0.000 0.806 146 E CB 0.179 29.883 29.700 0.007 0.000 0.750 146 E HN 0.318 nan 8.360 nan 0.000 0.458 147 E N 0.656 120.861 120.200 0.008 0.000 2.047 147 E HA -0.106 4.244 4.350 0.000 0.000 0.191 147 E C 1.779 178.386 176.600 0.011 0.000 0.987 147 E CA 1.561 57.967 56.400 0.009 0.000 0.799 147 E CB -0.410 29.294 29.700 0.006 0.000 0.752 147 E HN 0.326 nan 8.360 nan 0.000 0.449 148 A N -0.041 122.785 122.820 0.011 0.000 1.933 148 A HA -0.176 4.144 4.320 0.000 0.000 0.218 148 A C 2.441 180.037 177.584 0.020 0.000 1.175 148 A CA 2.045 54.090 52.037 0.013 0.000 0.628 148 A CB -0.988 18.017 19.000 0.009 0.000 0.814 148 A HN 0.328 nan 8.150 nan 0.000 0.444 149 S N -0.937 114.775 115.700 0.019 0.000 2.383 149 S HA -0.158 4.312 4.470 0.000 0.000 0.227 149 S C 2.197 176.811 174.600 0.023 0.000 1.026 149 S CA 1.366 59.580 58.200 0.023 0.000 0.981 149 S CB -0.348 62.864 63.200 0.018 0.000 0.818 149 S HN 0.631 nan 8.310 nan 0.000 0.472 150 R N 0.000 120.511 120.500 0.019 0.000 2.075 150 R HA 0.030 4.370 4.340 0.000 0.000 0.232 150 R C 2.395 178.708 176.300 0.023 0.000 1.126 150 R CA 1.408 57.518 56.100 0.018 0.000 0.963 150 R CB -0.485 29.823 30.300 0.014 0.000 0.858 150 R HN 0.466 nan 8.270 nan 0.000 0.435 151 L N 1.320 122.558 121.223 0.025 0.000 2.083 151 L HA -0.161 4.179 4.340 0.000 0.000 0.209 151 L C 2.260 179.157 176.870 0.045 0.000 1.083 151 L CA 1.793 56.651 54.840 0.031 0.000 0.752 151 L CB -0.265 41.810 42.059 0.026 0.000 0.899 151 L HN 0.272 nan 8.230 nan 0.000 0.433 152 E N -1.110 119.120 120.200 0.050 0.000 2.051 152 E HA -0.199 4.151 4.350 0.000 0.000 0.192 152 E C 2.138 178.778 176.600 0.066 0.000 0.991 152 E CA 1.368 57.814 56.400 0.076 0.000 0.799 152 E CB 0.019 29.765 29.700 0.078 0.000 0.748 152 E HN 0.496 nan 8.360 nan 0.000 0.449 153 S N 0.421 116.145 115.700 0.040 0.000 2.423 153 S HA -0.146 4.324 4.470 0.000 0.000 0.231 153 S C 1.674 176.285 174.600 0.019 0.000 1.014 153 S CA 0.904 59.117 58.200 0.021 0.000 0.965 153 S CB -0.114 63.093 63.200 0.012 0.000 0.785 153 S HN 0.226 nan 8.310 nan 0.000 0.495 154 E N 1.980 122.198 120.200 0.029 0.000 2.031 154 E HA -0.089 4.261 4.350 0.000 0.000 0.193 154 E C 1.791 178.413 176.600 0.036 0.000 0.994 154 E CA 1.368 57.786 56.400 0.029 0.000 0.800 154 E CB -0.293 29.425 29.700 0.030 0.000 0.752 154 E HN 0.537 nan 8.360 nan 0.000 0.447 155 N N -0.839 117.895 118.700 0.056 0.000 2.069 155 N HA -0.179 4.561 4.740 0.000 0.000 0.191 155 N C 1.767 177.309 175.510 0.053 0.000 1.031 155 N CA 1.335 54.431 53.050 0.077 0.000 0.852 155 N CB 0.012 38.581 38.487 0.136 0.000 1.018 155 N HN -0.007 nan 8.380 nan 0.000 0.423 156 V N 1.818 121.750 119.914 0.030 0.000 2.332 156 V HA -0.240 3.880 4.120 0.000 0.000 0.248 156 V C 2.184 178.265 176.094 -0.022 0.000 1.055 156 V CA 1.530 63.816 62.300 -0.023 0.000 1.038 156 V CB -0.362 31.428 31.823 -0.056 0.000 0.651 156 V HN 0.292 nan 8.190 nan 0.000 0.450 157 K N -0.007 120.388 120.400 -0.009 0.000 2.025 157 K HA -0.131 4.189 4.320 0.000 0.000 0.207 157 K C 2.203 178.819 176.600 0.027 0.000 1.049 157 K CA 1.328 57.617 56.287 0.004 0.000 0.933 157 K CB -0.521 31.986 32.500 0.010 0.000 0.714 157 K HN 0.397 nan 8.250 nan 0.000 0.438 158 R N 1.175 121.692 120.500 0.029 0.000 2.094 158 R HA -0.093 4.247 4.340 0.000 0.000 0.239 158 R C 2.453 178.775 176.300 0.036 0.000 1.137 158 R CA 1.297 57.416 56.100 0.031 0.000 0.943 158 R CB -0.394 29.926 30.300 0.034 0.000 0.850 158 R HN 0.085 nan 8.270 nan 0.000 0.433 159 L N 0.229 121.476 121.223 0.041 0.000 2.042 159 L HA -0.194 4.146 4.340 0.000 0.000 0.210 159 L C 2.749 179.675 176.870 0.095 0.000 1.076 159 L CA 1.559 56.428 54.840 0.047 0.000 0.749 159 L CB -0.360 41.714 42.059 0.024 0.000 0.893 159 L HN 0.274 nan 8.230 nan 0.000 0.432 160 R N -0.753 119.820 120.500 0.122 0.000 2.189 160 R HA -0.160 4.180 4.340 0.000 0.000 0.218 160 R C 2.170 178.562 176.300 0.153 0.000 1.074 160 R CA 0.689 56.935 56.100 0.242 0.000 0.991 160 R CB -0.067 30.353 30.300 0.200 0.000 0.883 160 R HN 0.247 nan 8.270 nan 0.000 0.457 161 Q N 1.053 120.898 119.800 0.075 0.000 2.269 161 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 161 Q C 0.866 176.864 176.000 -0.003 0.000 0.946 161 Q CA 1.391 57.216 55.803 0.037 0.000 0.877 161 Q CB 0.394 29.149 28.738 0.028 0.000 0.963 161 Q HN 0.350 nan 8.270 nan 0.000 0.472 162 E N 0.055 120.250 120.200 -0.009 0.000 2.474 162 E HA 0.019 4.369 4.350 0.000 0.000 0.194 162 E C -0.343 176.192 176.600 -0.109 0.000 1.041 162 E CA -0.027 56.345 56.400 -0.046 0.000 0.874 162 E CB 0.120 29.801 29.700 -0.031 0.000 0.914 162 E HN 0.164 nan 8.360 nan 0.000 0.498 163 K N 1.357 121.664 120.400 -0.154 0.000 3.393 163 K HA -0.230 4.090 4.320 0.000 0.000 0.272 163 K C -1.022 175.369 176.600 -0.349 0.000 1.004 163 K CA 0.414 56.368 56.287 -0.555 0.000 0.764 163 K CB -0.752 31.399 32.500 -0.581 0.000 1.373 163 K HN 0.107 nan 8.250 nan 0.000 0.458 164 R N 0.031 120.516 120.500 -0.025 0.000 2.869 164 R HA 0.713 5.053 4.340 0.000 0.000 0.263 164 R C -0.336 175.976 176.300 0.020 0.000 1.066 164 R CA -1.117 55.005 56.100 0.036 0.000 0.960 164 R CB 1.060 31.336 30.300 -0.041 0.000 1.221 164 R HN 0.111 nan 8.270 nan 0.000 0.474 165 L N -0.694 120.419 121.223 -0.183 0.000 2.194 165 L HA 0.574 4.914 4.340 0.000 0.000 0.248 165 L C -0.526 176.352 176.870 0.013 0.000 1.071 165 L CA -1.017 53.683 54.840 -0.234 0.000 0.901 165 L CB 2.410 44.214 42.059 -0.425 0.000 1.497 165 L HN 0.500 nan 8.230 nan 0.000 0.442 166 S N 1.138 116.883 115.700 0.075 0.000 2.475 166 S HA 0.651 5.121 4.470 0.000 0.000 0.298 166 S C -1.019 173.772 174.600 0.317 0.000 1.119 166 S CA -0.378 57.954 58.200 0.220 0.000 1.085 166 S CB 1.726 64.937 63.200 0.018 0.000 1.028 166 S HN 0.307 nan 8.310 nan 0.000 0.489 167 L N 4.162 125.600 121.223 0.359 0.000 2.343 167 L HA 0.596 4.936 4.340 0.000 0.000 0.278 167 L C -1.239 175.785 176.870 0.256 0.000 0.996 167 L CA -0.318 54.622 54.840 0.165 0.000 0.831 167 L CB 0.796 42.818 42.059 -0.062 0.000 1.232 167 L HN 0.636 nan 8.230 nan 0.000 0.413 168 I N 5.943 126.615 120.570 0.171 0.000 2.312 168 I HA 0.361 4.531 4.170 0.000 0.000 0.291 168 I C -0.120 176.123 176.117 0.210 0.000 1.031 168 I CA -0.419 61.032 61.300 0.251 0.000 1.293 168 I CB 1.235 39.369 38.000 0.224 0.000 1.403 168 I HN 0.361 nan 8.210 nan 0.000 0.484 172 D N 3.214 123.749 120.400 0.225 0.000 2.520 172 D HA -0.008 4.632 4.640 0.000 0.000 0.243 172 D C 0.184 176.620 176.300 0.226 0.000 1.160 172 D CA 0.966 55.112 54.000 0.242 0.000 0.877 172 D CB 0.850 41.769 40.800 0.199 0.000 1.150 172 D HN 0.321 nan 8.370 nan 0.000 0.494 173 Q N 0.330 120.311 119.800 0.302 0.000 2.406 173 Q HA -0.224 4.116 4.340 0.000 0.000 0.236 173 Q C 0.630 176.748 176.000 0.196 0.000 0.799 173 Q CA 1.243 57.206 55.803 0.267 0.000 1.286 173 Q CB -1.454 27.397 28.738 0.190 0.000 1.615 173 Q HN 0.504 nan 8.270 nan 0.000 0.621 174 T N -0.800 113.852 114.554 0.163 0.000 3.151 174 T HA 0.190 4.540 4.350 0.000 0.000 0.239 174 T C 1.533 176.242 174.700 0.014 0.000 0.979 174 T CA 0.821 62.966 62.100 0.076 0.000 1.194 174 T CB 0.286 69.200 68.868 0.078 0.000 0.982 174 T HN 0.502 nan 8.240 nan 0.000 0.428 175 I N -0.238 120.373 120.570 0.069 0.000 4.227 175 I HA 0.546 4.716 4.170 0.000 0.000 0.334 175 I C 0.122 176.308 176.117 0.115 0.000 1.341 175 I CA -0.584 60.733 61.300 0.028 0.000 1.123 175 I CB 0.470 38.529 38.000 0.098 0.000 1.097 175 I HN 0.207 nan 8.210 nan 0.000 0.399 176 I N -2.072 118.633 120.570 0.224 0.000 3.279 176 I HA 0.566 4.736 4.170 0.000 0.000 0.315 176 I C -1.607 174.786 176.117 0.461 0.000 1.225 176 I CA -0.756 60.713 61.300 0.282 0.000 0.947 176 I CB 2.461 40.546 38.000 0.141 0.000 1.293 176 I HN -0.050 nan 8.210 nan 0.000 0.468 177 H N 1.295 120.517 119.070 0.255 0.000 2.856 177 H HA 0.783 5.339 4.556 0.000 0.000 0.355 177 H C -1.726 173.833 175.328 0.385 0.000 1.079 177 H CA -0.629 55.571 56.048 0.253 0.000 1.240 177 H CB 2.180 31.970 29.762 0.047 0.000 1.701 177 H HN 1.022 nan 8.280 nan 0.000 0.527 178 A N 3.257 126.121 122.820 0.073 0.000 2.423 178 A HA 0.679 4.999 4.320 0.000 0.000 0.304 178 A C -0.762 176.732 177.584 -0.150 0.000 1.104 178 A CA -0.591 51.513 52.037 0.112 0.000 0.757 178 A CB 2.315 21.473 19.000 0.263 0.000 1.313 178 A HN 0.577 nan 8.150 nan 0.000 0.423 179 T N -1.109 113.296 114.554 -0.249 0.000 2.840 179 T HA 0.455 4.805 4.350 0.000 0.000 0.317 179 T C -0.246 174.287 174.700 -0.278 0.000 1.401 179 T CA 0.341 62.217 62.100 -0.374 0.000 1.028 179 T CB 1.328 69.737 68.868 -0.765 0.000 1.317 179 T HN 1.710 nan 8.240 nan 0.000 0.495 180 V N -0.253 119.491 119.914 -0.283 0.000 3.380 180 V HA 0.458 4.578 4.120 0.000 0.000 0.307 180 V C 0.536 176.529 176.094 -0.167 0.000 1.434 180 V CA -0.117 62.002 62.300 -0.301 0.000 1.075 180 V CB 0.139 31.694 31.823 -0.447 0.000 0.954 180 V HN 0.806 nan 8.190 nan 0.000 0.444 181 D N 4.025 124.296 120.400 -0.215 0.000 2.389 181 D HA 0.103 4.743 4.640 0.000 0.000 0.263 181 D C -0.905 175.241 176.300 -0.258 0.000 1.255 181 D CA -1.530 52.322 54.000 -0.246 0.000 0.914 181 D CB 1.835 42.445 40.800 -0.317 0.000 1.116 181 D HN 0.261 nan 8.370 nan 0.000 0.502 182 P HA -0.125 nan 4.420 nan 0.000 0.226 182 P C 1.149 178.226 177.300 -0.371 0.000 1.146 182 P CA 0.666 63.672 63.100 -0.157 0.000 0.773 182 P CB 0.172 31.811 31.700 -0.103 0.000 0.772 183 T N 0.168 114.420 114.554 -0.504 0.000 2.737 183 T HA -0.106 4.244 4.350 0.000 0.000 0.269 183 T C 1.918 176.042 174.700 -0.960 0.000 1.040 183 T CA 1.364 62.990 62.100 -0.790 0.000 1.142 183 T CB -0.850 67.435 68.868 -0.972 0.000 0.861 183 T HN -0.041 nan 8.240 nan 0.000 0.456 184 V N 1.408 120.797 119.914 -0.874 0.000 2.287 184 V HA -0.136 3.984 4.120 0.000 0.000 0.248 184 V C 2.894 178.614 176.094 -0.625 0.000 1.053 184 V CA 2.028 63.864 62.300 -0.773 0.000 1.027 184 V CB -1.415 29.719 31.823 -1.149 0.000 0.646 184 V HN 0.588 nan 8.190 nan 0.000 0.447 185 G N -0.514 107.822 108.800 -0.774 0.000 2.422 185 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 185 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 185 G C 1.451 176.308 174.900 -0.073 0.000 1.146 185 G CA 0.888 45.857 45.100 -0.219 0.000 0.769 185 G HN 0.603 nan 8.290 nan 0.000 0.547 186 E N -0.429 119.682 120.200 -0.149 0.000 2.072 186 E HA -0.118 4.232 4.350 0.000 0.000 0.191 186 E C 2.308 178.998 176.600 0.151 0.000 0.985 186 E CA 0.847 57.226 56.400 -0.035 0.000 0.801 186 E CB -0.152 29.475 29.700 -0.121 0.000 0.750 186 E HN 0.539 nan 8.360 nan 0.000 0.452 187 W N 0.668 121.960 121.300 -0.013 0.000 2.402 187 W HA 0.013 4.673 4.660 0.000 0.000 0.286 187 W C 2.066 178.677 176.519 0.153 0.000 1.221 187 W CA 0.538 57.913 57.345 0.051 0.000 1.257 187 W CB -0.610 28.864 29.460 0.023 0.000 1.120 187 W HN 0.106 nan 8.180 nan 0.000 0.551 188 M N 0.197 119.989 119.600 0.319 0.000 2.374 188 M HA -0.122 4.358 4.480 0.000 0.000 0.264 188 M C 1.883 178.408 176.300 0.375 0.000 1.067 188 M CA 1.806 57.275 55.300 0.282 0.000 1.103 188 M CB -0.501 32.189 32.600 0.149 0.000 1.402 188 M HN -0.056 nan 8.290 nan 0.000 0.444 189 S N -1.506 114.354 115.700 0.268 0.000 2.575 189 S HA 0.017 4.487 4.470 0.000 0.000 0.215 189 S C 0.178 174.860 174.600 0.137 0.000 0.966 189 S CA -0.191 58.126 58.200 0.195 0.000 0.911 189 S CB -0.124 63.150 63.200 0.123 0.000 0.780 189 S HN 0.327 nan 8.310 nan 0.000 0.514 190 D N 1.456 121.953 120.400 0.162 0.000 2.408 190 D HA 0.455 5.095 4.640 0.000 0.000 0.261 190 D C -2.329 173.814 176.300 -0.262 0.000 1.190 190 D CA -2.355 51.644 54.000 -0.002 0.000 0.910 190 D CB 1.727 42.569 40.800 0.070 0.000 1.097 190 D HN -0.091 nan 8.370 nan 0.000 0.522 191 P HA 0.010 nan 4.420 nan 0.000 0.222 191 P C 1.134 178.124 177.300 -0.516 0.000 1.142 191 P CA 0.789 63.145 63.100 -1.240 0.000 0.788 191 P CB 0.385 31.626 31.700 -0.764 0.000 0.767 192 G N -1.975 106.670 108.800 -0.259 0.000 3.088 192 G HA2 -0.061 3.899 3.960 0.000 0.000 0.217 192 G HA3 -0.061 3.899 3.960 0.000 0.000 0.217 192 G C 0.596 175.447 174.900 -0.081 0.000 1.159 192 G CA -0.128 44.895 45.100 -0.129 0.000 0.760 192 G HN 0.247 nan 8.290 nan 0.000 0.550 193 N N 1.111 119.772 118.700 -0.064 0.000 2.518 193 N HA 0.025 4.765 4.740 0.000 0.000 0.266 193 N C 1.977 177.429 175.510 -0.097 0.000 1.196 193 N CA 0.183 53.182 53.050 -0.085 0.000 0.947 193 N CB 1.904 40.351 38.487 -0.067 0.000 1.098 193 N HN -0.012 nan 8.380 nan 0.000 0.450 194 V N 1.063 120.861 119.914 -0.194 0.000 2.720 194 V HA -0.097 4.023 4.120 0.000 0.000 0.256 194 V C 1.246 177.216 176.094 -0.206 0.000 1.082 194 V CA 1.341 63.537 62.300 -0.172 0.000 1.101 194 V CB -0.405 31.306 31.823 -0.188 0.000 0.693 194 V HN 0.608 nan 8.190 nan 0.000 0.479 195 N N -1.147 117.348 118.700 -0.342 0.000 2.280 195 N HA 0.051 4.791 4.740 0.000 0.000 0.192 195 N C 1.413 176.905 175.510 -0.029 0.000 1.109 195 N CA 0.768 53.648 53.050 -0.283 0.000 0.855 195 N CB 0.014 38.149 38.487 -0.586 0.000 0.974 195 N HN 0.687 nan 8.380 nan 0.000 0.482 196 Y N 2.749 123.004 120.300 -0.075 0.000 2.128 196 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 196 Y C 1.776 177.710 175.900 0.057 0.000 1.154 196 Y CA 1.769 59.886 58.100 0.028 0.000 1.149 196 Y CB -0.118 38.351 38.460 0.016 0.000 0.976 196 Y HN -0.021 nan 8.280 nan 0.000 0.505 197 D N -0.261 120.188 120.400 0.083 0.000 2.123 197 D HA -0.177 4.463 4.640 0.000 0.000 0.196 197 D C 2.151 178.433 176.300 -0.030 0.000 0.992 197 D CA 2.279 56.289 54.000 0.017 0.000 0.833 197 D CB -0.554 40.302 40.800 0.094 0.000 0.954 197 D HN 0.451 nan 8.370 nan 0.000 0.455 198 V N -1.048 118.886 119.914 0.032 0.000 3.380 198 V HA 0.013 4.133 4.120 0.000 0.000 0.268 198 V C 1.963 178.131 176.094 0.124 0.000 1.168 198 V CA 0.671 63.036 62.300 0.109 0.000 1.156 198 V CB -0.729 31.230 31.823 0.227 0.000 0.785 198 V HN 0.080 nan 8.190 nan 0.000 0.487 199 L N -0.869 120.378 121.223 0.040 0.000 2.640 199 L HA 0.321 4.661 4.340 0.000 0.000 0.230 199 L C 2.524 179.346 176.870 -0.080 0.000 1.123 199 L CA 0.054 54.928 54.840 0.057 0.000 0.900 199 L CB -0.202 41.931 42.059 0.123 0.000 1.146 199 L HN 0.167 nan 8.230 nan 0.000 0.484 200 R N 0.912 121.304 120.500 -0.180 0.000 2.127 200 R HA -0.156 4.184 4.340 0.000 0.000 0.238 200 R C 1.406 177.686 176.300 -0.032 0.000 1.134 200 R CA 1.662 57.659 56.100 -0.172 0.000 0.975 200 R CB -0.134 30.070 30.300 -0.160 0.000 0.865 200 R HN 0.455 nan 8.270 nan 0.000 0.447 201 D N -0.511 119.889 120.400 -0.001 0.000 2.349 201 D HA -0.008 4.632 4.640 0.000 0.000 0.214 201 D C 0.069 176.447 176.300 0.130 0.000 1.063 201 D CA -0.022 54.017 54.000 0.065 0.000 0.847 201 D CB 0.094 40.929 40.800 0.059 0.000 0.933 201 D HN -0.118 nan 8.370 nan 0.000 0.513 202 V N 0.942 120.913 119.914 0.095 0.000 2.637 202 V HA 0.204 4.324 4.120 0.000 0.000 0.296 202 V C 0.648 176.861 176.094 0.198 0.000 1.046 202 V CA -0.153 62.231 62.300 0.141 0.000 1.066 202 V CB 0.777 32.721 31.823 0.202 0.000 0.968 202 V HN 0.016 nan 8.190 nan 0.000 0.483 203 R N 2.157 122.786 120.500 0.215 0.000 2.873 203 R HA 0.778 5.118 4.340 0.000 0.000 0.264 203 R C -0.464 175.915 176.300 0.132 0.000 1.026 203 R CA -0.264 55.975 56.100 0.232 0.000 1.002 203 R CB 2.123 32.654 30.300 0.386 0.000 1.174 203 R HN 0.937 nan 8.270 nan 0.000 0.488 204 S N 0.701 116.449 115.700 0.081 0.000 2.607 204 S HA 0.818 5.289 4.470 0.000 0.000 0.273 204 S C -1.198 173.381 174.600 -0.035 0.000 1.148 204 S CA -0.857 57.245 58.200 -0.164 0.000 0.833 204 S CB 1.511 64.534 63.200 -0.294 0.000 1.130 204 S HN 0.494 nan 8.310 nan 0.000 0.470 205 F N -1.331 118.584 119.950 -0.058 0.000 2.713 205 F HA 0.678 5.205 4.527 0.000 0.000 0.311 205 F C -1.429 174.368 175.800 -0.005 0.000 1.141 205 F CA -1.130 56.855 58.000 -0.026 0.000 0.939 205 F CB 0.581 39.571 39.000 -0.015 0.000 1.325 205 F HN 0.551 nan 8.300 nan 0.000 0.453 206 N N 1.457 120.356 118.700 0.333 0.000 2.417 206 N HA 0.738 5.478 4.740 0.000 0.000 0.300 206 N C -1.526 174.168 175.510 0.307 0.000 1.102 206 N CA -0.451 52.731 53.050 0.220 0.000 0.886 206 N CB 2.406 40.937 38.487 0.073 0.000 1.203 206 N HN 0.643 nan 8.380 nan 0.000 0.496 207 L N 1.334 122.721 121.223 0.273 0.000 2.455 207 L HA 0.348 4.689 4.340 0.000 0.000 0.264 207 L C -0.759 176.179 176.870 0.113 0.000 0.968 207 L CA -0.732 54.242 54.840 0.223 0.000 0.827 207 L CB 2.408 44.668 42.059 0.335 0.000 1.317 207 L HN 0.490 nan 8.230 nan 0.000 0.407 208 Q N 1.906 121.748 119.800 0.070 0.000 2.337 208 Q HA 0.723 5.063 4.340 0.000 0.000 0.270 208 Q C -1.507 174.534 176.000 0.069 0.000 1.043 208 Q CA -0.933 54.894 55.803 0.041 0.000 0.794 208 Q CB 3.043 31.793 28.738 0.020 0.000 1.281 208 Q HN 0.524 nan 8.270 nan 0.000 0.446 209 E N 1.096 121.356 120.200 0.100 0.000 2.433 209 E HA 0.463 4.813 4.350 0.000 0.000 0.273 209 E C 0.303 176.954 176.600 0.085 0.000 0.950 209 E CA -0.757 55.699 56.400 0.092 0.000 0.796 209 E CB 1.537 31.302 29.700 0.108 0.000 1.330 209 E HN 0.809 nan 8.360 nan 0.000 0.455 210 G N 1.612 110.446 108.800 0.056 0.000 2.990 210 G HA2 -0.349 3.611 3.960 0.000 0.000 0.359 210 G HA3 -0.349 3.611 3.960 0.000 0.000 0.359 210 G C -1.130 173.794 174.900 0.040 0.000 0.951 210 G CA 1.285 46.409 45.100 0.040 0.000 0.794 210 G HN 0.588 nan 8.290 nan 0.000 0.982 211 P HA -0.114 nan 4.420 nan 0.000 0.240 211 P C 1.058 178.379 177.300 0.034 0.000 0.874 211 P CA 2.148 65.263 63.100 0.026 0.000 1.103 211 P CB -0.362 31.348 31.700 0.018 0.000 0.713 212 S N -1.122 114.606 115.700 0.046 0.000 2.438 212 S HA 0.444 4.914 4.470 0.000 0.000 0.227 212 S C 0.628 175.272 174.600 0.073 0.000 1.265 212 S CA 0.132 58.361 58.200 0.048 0.000 1.265 212 S CB -0.229 62.992 63.200 0.035 0.000 0.987 212 S HN 0.781 nan 8.310 nan 0.000 0.502 213 G N 1.811 110.657 108.800 0.077 0.000 2.305 213 G HA2 -0.332 3.628 3.960 0.000 0.000 0.287 213 G HA3 -0.332 3.628 3.960 0.000 0.000 0.287 213 G C -0.117 174.847 174.900 0.107 0.000 1.036 213 G CA -0.117 45.028 45.100 0.075 0.000 0.887 213 G HN 0.685 nan 8.290 nan 0.000 0.505 214 Y N 1.952 122.259 120.300 0.012 0.000 2.677 214 Y HA 0.424 4.974 4.550 0.000 0.000 0.335 214 Y C 0.804 176.718 175.900 0.023 0.000 1.162 214 Y CA 0.597 58.702 58.100 0.009 0.000 1.483 214 Y CB 0.369 38.833 38.460 0.005 0.000 1.209 214 Y HN 0.176 nan 8.280 nan 0.000 0.528 215 T N 5.049 119.358 114.554 -0.409 0.000 2.902 215 T HA 0.628 4.978 4.350 0.000 0.000 0.283 215 T C -0.768 173.578 174.700 -0.591 0.000 1.009 215 T CA -0.736 61.147 62.100 -0.361 0.000 1.051 215 T CB 1.155 69.921 68.868 -0.170 0.000 0.999 215 T HN 0.568 nan 8.240 nan 0.000 0.474 216 S N 0.636 116.111 115.700 -0.375 0.000 2.541 216 S HA 0.453 4.923 4.470 0.000 0.000 0.271 216 S C -0.947 173.455 174.600 -0.330 0.000 1.133 216 S CA -0.693 57.236 58.200 -0.453 0.000 0.876 216 S CB 1.508 64.330 63.200 -0.631 0.000 1.105 216 S HN 0.921 nan 8.310 nan 0.000 0.470 217 C N 4.229 123.269 119.300 -0.434 0.000 2.265 217 C HA 0.648 5.109 4.460 0.000 0.000 0.332 217 C C -0.938 173.597 174.990 -0.758 0.000 1.248 217 C CA -0.507 58.230 59.018 -0.467 0.000 1.727 217 C CB -1.824 25.650 27.740 -0.443 0.000 2.348 217 C HN 0.785 nan 8.230 nan 0.000 0.519 218 Y N 4.501 124.352 120.300 -0.748 0.000 2.320 218 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 218 Y C -0.110 175.220 175.900 -0.950 0.000 1.055 218 Y CA -0.039 57.577 58.100 -0.806 0.000 1.143 218 Y CB 0.705 38.616 38.460 -0.915 0.000 1.193 218 Y HN 0.622 nan 8.280 nan 0.000 0.477 219 Y N 3.865 124.000 120.300 -0.274 0.000 2.331 219 Y HA 0.417 4.967 4.550 0.000 0.000 0.338 219 Y C -0.427 175.427 175.900 -0.077 0.000 0.976 219 Y CA -0.992 56.988 58.100 -0.200 0.000 1.137 219 Y CB 0.765 39.062 38.460 -0.272 0.000 1.172 219 Y HN 0.291 nan 8.280 nan 0.000 0.478 220 I N 3.841 124.449 120.570 0.063 0.000 2.406 220 I HA 0.305 4.475 4.170 0.000 0.000 0.290 220 I C -0.440 175.556 176.117 -0.201 0.000 0.999 220 I CA -1.258 60.002 61.300 -0.068 0.000 1.124 220 I CB 1.628 39.453 38.000 -0.291 0.000 1.289 220 I HN 0.425 nan 8.210 nan 0.000 0.441 221 K N 6.437 126.744 120.400 -0.156 0.000 2.339 221 K HA 0.523 4.843 4.320 0.000 0.000 0.264 221 K C -1.345 175.062 176.600 -0.321 0.000 0.986 221 K CA -0.205 55.878 56.287 -0.340 0.000 0.866 221 K CB 0.583 32.700 32.500 -0.637 0.000 1.103 221 K HN 0.173 nan 8.250 nan 0.000 0.441 222 F N 2.865 122.832 119.950 0.027 0.000 2.410 222 F HA 0.415 4.942 4.527 0.000 0.000 0.348 222 F C 1.216 176.971 175.800 -0.076 0.000 1.106 222 F CA -0.619 57.397 58.000 0.025 0.000 1.163 222 F CB 0.923 39.929 39.000 0.011 0.000 1.129 222 F HN 0.390 nan 8.300 nan 0.000 0.516 223 R N 3.571 124.015 120.500 -0.093 0.000 2.640 223 R HA 0.092 4.432 4.340 0.000 0.000 0.270 223 R C -2.421 173.731 176.300 -0.248 0.000 1.024 223 R CA -1.254 54.491 56.100 -0.591 0.000 1.085 223 R CB 0.187 30.023 30.300 -0.774 0.000 0.963 223 R HN 0.267 nan 8.270 nan 0.000 0.426 224 P HA -0.029 nan 4.420 nan 0.000 0.261 224 P C 0.041 177.306 177.300 -0.059 0.000 1.183 224 P CA 1.248 64.303 63.100 -0.075 0.000 0.761 224 P CB 0.686 32.371 31.700 -0.025 0.000 0.785 225 G N 2.492 111.286 108.800 -0.011 0.000 2.159 225 G HA2 -0.324 3.636 3.960 0.000 0.000 0.256 225 G HA3 -0.324 3.636 3.960 0.000 0.000 0.256 225 G C 0.704 175.635 174.900 0.050 0.000 0.977 225 G CA 0.234 45.345 45.100 0.019 0.000 0.652 225 G HN 0.559 nan 8.290 nan 0.000 0.531 226 L N 0.906 122.147 121.223 0.030 0.000 2.013 226 L HA 0.204 4.545 4.340 0.000 0.000 0.212 226 L C 2.999 179.941 176.870 0.119 0.000 1.073 226 L CA 3.309 58.200 54.840 0.086 0.000 0.753 226 L CB -0.990 41.118 42.059 0.081 0.000 0.890 226 L HN 0.813 nan 8.230 nan 0.000 0.432 227 A N -1.217 121.625 122.820 0.037 0.000 1.892 227 A HA -0.261 4.059 4.320 0.000 0.000 0.218 227 A C 2.165 179.761 177.584 0.021 0.000 1.188 227 A CA 1.912 53.952 52.037 0.004 0.000 0.631 227 A CB -0.647 18.333 19.000 -0.034 0.000 0.822 227 A HN 0.633 nan 8.150 nan 0.000 0.447 228 Q N -1.632 118.191 119.800 0.039 0.000 2.119 228 Q HA -0.128 4.212 4.340 0.000 0.000 0.201 228 Q C 1.922 177.950 176.000 0.047 0.000 0.972 228 Q CA 1.407 57.228 55.803 0.029 0.000 0.847 228 Q CB -0.604 28.154 28.738 0.035 0.000 0.903 228 Q HN 0.746 nan 8.270 nan 0.000 0.433 229 F N 1.435 121.364 119.950 -0.035 0.000 2.069 229 F HA -0.202 4.325 4.527 0.000 0.000 0.298 229 F C 2.001 177.776 175.800 -0.042 0.000 1.113 229 F CA 1.271 59.250 58.000 -0.035 0.000 1.214 229 F CB -0.337 38.645 39.000 -0.031 0.000 0.978 229 F HN -0.034 nan 8.300 nan 0.000 0.474 230 L N -0.329 120.877 121.223 -0.028 0.000 2.046 230 L HA -0.223 4.117 4.340 0.000 0.000 0.208 230 L C 2.540 179.277 176.870 -0.222 0.000 1.077 230 L CA 1.464 56.206 54.840 -0.163 0.000 0.747 230 L CB -0.864 41.186 42.059 -0.015 0.000 0.896 230 L HN 0.216 nan 8.230 nan 0.000 0.432 231 Q N 0.228 119.943 119.800 -0.143 0.000 2.030 231 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 231 Q C 2.271 178.176 176.000 -0.158 0.000 0.986 231 Q CA 1.654 57.377 55.803 -0.133 0.000 0.843 231 Q CB 0.073 28.760 28.738 -0.085 0.000 0.904 231 Q HN 0.180 nan 8.270 nan 0.000 0.420 232 K N -0.164 120.136 120.400 -0.166 0.000 2.057 232 K HA -0.082 4.238 4.320 0.000 0.000 0.206 232 K C 2.041 178.506 176.600 -0.225 0.000 1.050 232 K CA 0.753 56.940 56.287 -0.168 0.000 0.935 232 K CB -0.467 31.955 32.500 -0.129 0.000 0.715 232 K HN 0.225 nan 8.250 nan 0.000 0.439 233 I N 1.580 121.929 120.570 -0.369 0.000 2.493 233 I HA -0.146 4.024 4.170 0.000 0.000 0.254 233 I C 1.864 177.870 176.117 -0.186 0.000 1.160 233 I CA 0.999 62.081 61.300 -0.363 0.000 1.445 233 I CB -0.234 37.285 38.000 -0.802 0.000 1.086 233 I HN -0.019 nan 8.210 nan 0.000 0.433 234 S N -0.269 115.302 115.700 -0.216 0.000 2.442 234 S HA -0.204 4.266 4.470 0.000 0.000 0.236 234 S C 1.966 176.488 174.600 -0.130 0.000 1.007 234 S CA 1.024 59.125 58.200 -0.165 0.000 0.965 234 S CB -0.328 62.754 63.200 -0.198 0.000 0.773 234 S HN 0.550 nan 8.310 nan 0.000 0.504 235 E N 0.373 120.485 120.200 -0.146 0.000 2.208 235 E HA -0.030 4.320 4.350 0.000 0.000 0.193 235 E C 1.316 177.792 176.600 -0.207 0.000 0.988 235 E CA 0.734 57.040 56.400 -0.156 0.000 0.828 235 E CB 0.109 29.716 29.700 -0.156 0.000 0.763 235 E HN 0.471 nan 8.360 nan 0.000 0.478 236 L N -0.792 120.295 121.223 -0.227 0.000 2.672 236 L HA 0.235 4.575 4.340 0.000 0.000 0.236 236 L C -0.199 176.435 176.870 -0.394 0.000 1.092 236 L CA -0.137 54.431 54.840 -0.453 0.000 0.887 236 L CB 0.541 42.183 42.059 -0.695 0.000 1.168 236 L HN -0.009 nan 8.230 nan 0.000 0.502 237 Y N -0.292 119.943 120.300 -0.109 0.000 2.524 237 Y HA 0.343 4.893 4.550 0.000 0.000 0.347 237 Y C -0.178 175.692 175.900 -0.050 0.000 1.005 237 Y CA -0.954 57.123 58.100 -0.040 0.000 1.025 237 Y CB 1.863 40.302 38.460 -0.036 0.000 1.275 237 Y HN -0.154 nan 8.280 nan 0.000 0.460 238 E N 3.318 123.618 120.200 0.167 0.000 2.200 238 E HA 0.421 4.771 4.350 0.000 0.000 0.283 238 E C -1.393 175.289 176.600 0.136 0.000 1.015 238 E CA -0.396 56.054 56.400 0.084 0.000 0.819 238 E CB 0.673 30.437 29.700 0.106 0.000 1.081 238 E HN 0.551 nan 8.360 nan 0.000 0.397 239 L N 5.121 126.331 121.223 -0.022 0.000 2.326 239 L HA 0.394 4.734 4.340 0.000 0.000 0.278 239 L C 0.194 177.143 176.870 0.132 0.000 1.092 239 L CA -0.535 54.346 54.840 0.068 0.000 0.810 239 L CB 0.799 42.712 42.059 -0.243 0.000 1.153 239 L HN 0.508 nan 8.230 nan 0.000 0.439 240 H N 3.434 122.743 119.070 0.398 0.000 2.768 240 H HA 0.530 5.086 4.556 0.000 0.000 0.371 240 H C -0.808 174.703 175.328 0.305 0.000 1.151 240 H CA -0.673 55.584 56.048 0.348 0.000 1.165 240 H CB 2.952 32.867 29.762 0.254 0.000 1.722 240 H HN 0.408 nan 8.280 nan 0.000 0.543 241 I N 2.248 122.954 120.570 0.226 0.000 2.460 241 I HA 0.204 4.374 4.170 0.000 0.000 0.298 241 I C -0.942 175.286 176.117 0.185 0.000 0.989 241 I CA -0.568 60.767 61.300 0.060 0.000 1.173 241 I CB 1.658 39.503 38.000 -0.259 0.000 1.338 241 I HN 0.510 nan 8.210 nan 0.000 0.456 242 Y N 4.983 125.344 120.300 0.102 0.000 2.359 242 Y HA 0.280 4.830 4.550 0.000 0.000 0.336 242 Y C -0.458 175.493 175.900 0.086 0.000 1.098 242 Y CA -0.538 57.628 58.100 0.110 0.000 1.272 242 Y CB 1.547 40.135 38.460 0.213 0.000 1.112 242 Y HN 0.546 nan 8.280 nan 0.000 0.481 243 T N 4.559 119.320 114.554 0.346 0.000 2.932 243 T HA 0.298 4.648 4.350 0.000 0.000 0.289 243 T C 0.593 175.392 174.700 0.165 0.000 1.039 243 T CA -0.690 61.538 62.100 0.213 0.000 1.024 243 T CB 1.450 70.427 68.868 0.183 0.000 1.090 243 T HN 0.695 nan 8.240 nan 0.000 0.496 244 M N 2.115 121.760 119.600 0.076 0.000 2.495 244 M HA 0.268 4.748 4.480 0.000 0.000 0.237 244 M C 1.296 177.596 176.300 -0.000 0.000 1.131 244 M CA 0.037 55.349 55.300 0.019 0.000 1.032 244 M CB -0.887 31.692 32.600 -0.035 0.000 1.513 244 M HN 0.736 nan 8.290 nan 0.000 0.488 245 G N 0.756 109.569 108.800 0.021 0.000 2.599 245 G HA2 0.310 4.270 3.960 0.000 0.000 0.264 245 G HA3 0.310 4.270 3.960 0.000 0.000 0.264 245 G C 0.159 175.072 174.900 0.022 0.000 1.200 245 G CA -0.317 44.748 45.100 -0.058 0.000 0.896 245 G HN 0.390 nan 8.290 nan 0.000 0.536 246 T N -1.928 112.627 114.554 0.001 0.000 2.813 246 T HA 0.146 4.496 4.350 0.000 0.000 0.297 246 T C 1.432 176.172 174.700 0.066 0.000 1.036 246 T CA -0.004 62.115 62.100 0.033 0.000 1.044 246 T CB 1.319 70.202 68.868 0.026 0.000 0.993 246 T HN 0.597 nan 8.240 nan 0.000 0.535 247 K N 0.735 121.148 120.400 0.021 0.000 2.063 247 K HA -0.114 4.206 4.320 0.000 0.000 0.208 247 K C 2.481 179.065 176.600 -0.025 0.000 1.048 247 K CA 1.309 57.592 56.287 -0.007 0.000 0.928 247 K CB -0.874 31.612 32.500 -0.023 0.000 0.713 247 K HN 0.757 nan 8.250 nan 0.000 0.442 248 A N 0.471 123.280 122.820 -0.018 0.000 1.908 248 A HA -0.219 4.101 4.320 0.000 0.000 0.218 248 A C 2.069 179.589 177.584 -0.107 0.000 1.181 248 A CA 1.600 53.602 52.037 -0.057 0.000 0.627 248 A CB -0.961 18.025 19.000 -0.024 0.000 0.818 248 A HN 0.596 nan 8.150 nan 0.000 0.445 249 Y N 0.641 120.832 120.300 -0.180 0.000 2.097 249 Y HA -0.138 4.412 4.550 0.000 0.000 0.282 249 Y C 2.701 178.472 175.900 -0.215 0.000 1.152 249 Y CA 1.523 59.486 58.100 -0.229 0.000 1.136 249 Y CB -0.713 37.643 38.460 -0.173 0.000 0.975 249 Y HN 0.307 nan 8.280 nan 0.000 0.498 250 A N 0.421 123.195 122.820 -0.076 0.000 1.908 250 A HA -0.248 4.072 4.320 0.000 0.000 0.218 250 A C 2.222 179.663 177.584 -0.238 0.000 1.181 250 A CA 2.205 54.148 52.037 -0.156 0.000 0.627 250 A CB -0.647 18.326 19.000 -0.044 0.000 0.818 250 A HN 0.572 nan 8.150 nan 0.000 0.445 251 K N -0.665 119.607 120.400 -0.215 0.000 2.026 251 K HA -0.131 4.189 4.320 0.000 0.000 0.208 251 K C 2.027 178.451 176.600 -0.294 0.000 1.048 251 K CA 1.327 57.488 56.287 -0.210 0.000 0.929 251 K CB -0.154 32.247 32.500 -0.166 0.000 0.713 251 K HN 0.380 nan 8.250 nan 0.000 0.439 252 E N 0.675 120.588 120.200 -0.479 0.000 2.058 252 E HA -0.158 4.192 4.350 0.000 0.000 0.194 252 E C 2.201 178.501 176.600 -0.500 0.000 0.997 252 E CA 1.022 57.002 56.400 -0.700 0.000 0.801 252 E CB -0.388 28.345 29.700 -1.612 0.000 0.746 252 E HN 0.054 nan 8.360 nan 0.000 0.450 253 V N 1.599 121.231 119.914 -0.469 0.000 2.343 253 V HA -0.253 3.867 4.120 0.000 0.000 0.247 253 V C 2.444 178.484 176.094 -0.089 0.000 1.051 253 V CA 1.835 64.028 62.300 -0.178 0.000 1.036 253 V CB -0.892 30.777 31.823 -0.257 0.000 0.654 253 V HN 0.256 nan 8.190 nan 0.000 0.451 254 A N -0.391 122.331 122.820 -0.164 0.000 1.933 254 A HA -0.234 4.086 4.320 0.000 0.000 0.218 254 A C 2.279 179.834 177.584 -0.049 0.000 1.175 254 A CA 1.896 53.866 52.037 -0.112 0.000 0.628 254 A CB -0.435 18.480 19.000 -0.142 0.000 0.814 254 A HN 0.546 nan 8.150 nan 0.000 0.444 255 K N -0.414 119.933 120.400 -0.088 0.000 2.063 255 K HA -0.101 4.219 4.320 0.000 0.000 0.208 255 K C 1.718 178.299 176.600 -0.032 0.000 1.048 255 K CA 1.690 57.939 56.287 -0.063 0.000 0.928 255 K CB -0.342 32.099 32.500 -0.099 0.000 0.713 255 K HN 0.594 nan 8.250 nan 0.000 0.442 256 I N 0.981 121.543 120.570 -0.014 0.000 2.277 256 I HA -0.190 3.980 4.170 0.000 0.000 0.243 256 I C 2.350 178.397 176.117 -0.118 0.000 1.094 256 I CA 0.954 62.245 61.300 -0.014 0.000 1.393 256 I CB -0.326 37.754 38.000 0.134 0.000 1.078 256 I HN 0.155 nan 8.210 nan 0.000 0.417 257 I N -1.513 119.005 120.570 -0.087 0.000 2.761 257 I HA -0.003 4.167 4.170 0.000 0.000 0.261 257 I C 0.409 176.545 176.117 0.032 0.000 1.198 257 I CA 1.198 62.443 61.300 -0.092 0.000 1.482 257 I CB -0.076 37.945 38.000 0.035 0.000 1.100 257 I HN 0.086 nan 8.210 nan 0.000 0.445 258 D N 1.855 122.297 120.400 0.070 0.000 2.739 258 D HA 0.244 4.884 4.640 0.000 0.000 0.335 258 D C -1.446 174.874 176.300 0.033 0.000 1.216 258 D CA -2.147 51.911 54.000 0.096 0.000 0.808 258 D CB 0.687 41.657 40.800 0.283 0.000 1.121 258 D HN 0.085 nan 8.370 nan 0.000 0.499 259 P HA -0.163 nan 4.420 nan 0.000 0.218 259 P C 1.201 178.493 177.300 -0.014 0.000 1.148 259 P CA 1.271 64.362 63.100 -0.015 0.000 0.822 259 P CB 0.041 31.726 31.700 -0.026 0.000 0.784 260 T N -5.424 109.121 114.554 -0.016 0.000 3.081 260 T HA 0.289 4.639 4.350 0.000 0.000 0.255 260 T C 1.633 176.325 174.700 -0.014 0.000 1.113 260 T CA 0.765 62.853 62.100 -0.019 0.000 1.082 260 T CB -0.992 67.859 68.868 -0.029 0.000 0.939 260 T HN 0.245 nan 8.240 nan 0.000 0.506 261 G N 1.719 110.520 108.800 0.001 0.000 2.155 261 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 261 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 261 G C 0.799 175.696 174.900 -0.004 0.000 0.983 261 G CA 0.640 45.749 45.100 0.016 0.000 0.676 261 G HN 0.588 nan 8.290 nan 0.000 0.528 262 K N -0.526 119.854 120.400 -0.035 0.000 2.243 262 K HA 0.324 4.644 4.320 0.000 0.000 0.201 262 K C 2.490 179.016 176.600 -0.123 0.000 1.051 262 K CA 0.818 57.065 56.287 -0.066 0.000 0.970 262 K CB -0.026 32.432 32.500 -0.070 0.000 0.755 262 K HN 0.433 nan 8.250 nan 0.000 0.465 263 L N -0.543 120.573 121.223 -0.177 0.000 2.044 263 L HA -0.088 4.252 4.340 0.000 0.000 0.205 263 L C 1.614 178.150 176.870 -0.557 0.000 1.075 263 L CA 1.457 56.044 54.840 -0.422 0.000 0.747 263 L CB -0.107 41.600 42.059 -0.587 0.000 0.903 263 L HN 0.108 nan 8.230 nan 0.000 0.435 264 F N -2.675 117.243 119.950 -0.054 0.000 2.712 264 F HA 0.140 4.667 4.527 0.000 0.000 0.297 264 F C 1.315 177.066 175.800 -0.081 0.000 1.114 264 F CA -0.443 57.517 58.000 -0.068 0.000 1.305 264 F CB 0.130 39.108 39.000 -0.037 0.000 1.086 264 F HN -0.063 nan 8.300 nan 0.000 0.599 265 Q N 0.808 120.666 119.800 0.096 0.000 1.675 265 Q HA -0.304 4.036 4.340 0.000 0.000 0.365 265 Q C 0.762 176.789 176.000 0.045 0.000 0.856 265 Q CA 1.972 57.797 55.803 0.036 0.000 0.832 265 Q CB -1.617 27.118 28.738 -0.005 0.000 3.604 265 Q HN 0.511 nan 8.270 nan 0.000 0.678 266 D N 0.676 121.085 120.400 0.016 0.000 2.369 266 D HA 0.034 4.674 4.640 0.000 0.000 0.211 266 D C 0.164 176.467 176.300 0.005 0.000 1.077 266 D CA -0.000 54.002 54.000 0.004 0.000 0.842 266 D CB -0.068 40.726 40.800 -0.009 0.000 0.947 266 D HN 0.266 nan 8.370 nan 0.000 0.509 267 R N 0.937 121.449 120.500 0.020 0.000 4.113 267 R HA 0.271 4.611 4.340 0.000 0.000 0.179 267 R C -0.685 175.651 176.300 0.061 0.000 1.781 267 R CA -0.002 56.118 56.100 0.033 0.000 1.402 267 R CB 0.149 30.384 30.300 -0.109 0.000 1.375 267 R HN -0.004 nan 8.270 nan 0.000 0.786 268 V N 3.578 123.493 119.914 0.001 0.000 2.482 268 V HA 0.320 4.440 4.120 0.000 0.000 0.295 268 V C -0.223 175.825 176.094 -0.078 0.000 1.026 268 V CA -0.703 61.570 62.300 -0.045 0.000 0.856 268 V CB 2.167 33.942 31.823 -0.081 0.000 1.001 268 V HN 0.461 nan 8.190 nan 0.000 0.424 269 L N 4.595 125.750 121.223 -0.114 0.000 2.322 269 L HA 0.778 5.119 4.340 0.000 0.000 0.281 269 L C 0.332 177.139 176.870 -0.104 0.000 1.014 269 L CA -0.027 54.682 54.840 -0.219 0.000 0.815 269 L CB 2.211 43.909 42.059 -0.601 0.000 1.247 269 L HN 0.857 nan 8.230 nan 0.000 0.421 270 S N 1.531 117.187 115.700 -0.073 0.000 2.745 270 S HA 0.445 4.916 4.470 0.000 0.000 0.306 270 S C 0.540 175.142 174.600 0.003 0.000 1.137 270 S CA -0.940 57.262 58.200 0.004 0.000 0.900 270 S CB 1.591 64.794 63.200 0.005 0.000 1.176 270 S HN 0.732 nan 8.310 nan 0.000 0.520 271 R N -0.188 120.324 120.500 0.020 0.000 2.285 271 R HA 0.068 4.408 4.340 0.000 0.000 0.213 271 R C 0.078 176.372 176.300 -0.010 0.000 1.068 271 R CA 1.346 57.451 56.100 0.008 0.000 1.004 271 R CB -0.701 29.598 30.300 -0.001 0.000 0.873 271 R HN 0.496 nan 8.270 nan 0.000 0.467 272 D N 1.305 121.696 120.400 -0.015 0.000 2.277 272 D HA -0.102 4.538 4.640 0.000 0.000 0.208 272 D C 0.523 176.803 176.300 -0.033 0.000 0.962 272 D CA 1.360 55.347 54.000 -0.021 0.000 0.865 272 D CB 0.092 40.881 40.800 -0.019 0.000 0.939 272 D HN 0.606 nan 8.370 nan 0.000 0.510 273 D N -1.394 118.977 120.400 -0.048 0.000 2.538 273 D HA -0.013 4.627 4.640 0.000 0.000 0.241 273 D C 1.216 177.461 176.300 -0.092 0.000 1.297 273 D CA 0.183 54.145 54.000 -0.065 0.000 0.804 273 D CB -0.357 40.401 40.800 -0.071 0.000 1.122 273 D HN 0.053 nan 8.370 nan 0.000 0.519 274 S N 0.083 115.730 115.700 -0.087 0.000 2.414 274 S HA 0.283 4.753 4.470 0.000 0.000 0.227 274 S C 1.957 176.531 174.600 -0.043 0.000 1.022 274 S CA 1.186 59.321 58.200 -0.108 0.000 0.958 274 S CB -0.295 62.900 63.200 -0.008 0.000 0.797 274 S HN 0.704 nan 8.310 nan 0.000 0.493 275 G N -0.277 108.506 108.800 -0.028 0.000 2.179 275 G HA2 -0.107 3.853 3.960 0.000 0.000 0.220 275 G HA3 -0.107 3.853 3.960 0.000 0.000 0.220 275 G C -0.002 174.888 174.900 -0.017 0.000 0.990 275 G CA 0.165 45.252 45.100 -0.021 0.000 0.646 275 G HN 1.237 nan 8.290 nan 0.000 0.517 276 S N -1.276 114.416 115.700 -0.014 0.000 2.537 276 S HA 0.664 5.135 4.470 0.000 0.000 0.270 276 S C 0.625 175.204 174.600 -0.035 0.000 1.142 276 S CA -0.441 57.741 58.200 -0.029 0.000 0.870 276 S CB 1.179 64.351 63.200 -0.047 0.000 1.112 276 S HN 0.493 nan 8.310 nan 0.000 0.466 277 L N 2.594 123.791 121.223 -0.042 0.000 2.590 277 L HA 0.403 4.743 4.340 0.000 0.000 0.227 277 L C 1.925 178.756 176.870 -0.065 0.000 1.099 277 L CA 0.693 55.505 54.840 -0.045 0.000 0.872 277 L CB -0.069 41.968 42.059 -0.036 0.000 1.088 277 L HN 0.748 nan 8.230 nan 0.000 0.479 278 A N -1.216 121.556 122.820 -0.079 0.000 2.127 278 A HA 0.275 4.595 4.320 0.000 0.000 0.204 278 A C 0.757 178.249 177.584 -0.154 0.000 1.243 278 A CA 0.158 52.137 52.037 -0.097 0.000 0.887 278 A CB 0.493 19.449 19.000 -0.072 0.000 0.933 278 A HN 0.280 nan 8.150 nan 0.000 0.479 279 Q N -0.480 119.212 119.800 -0.180 0.000 2.495 279 Q HA 0.490 4.830 4.340 0.000 0.000 0.287 279 Q C -1.517 174.246 176.000 -0.394 0.000 1.078 279 Q CA -0.764 54.864 55.803 -0.292 0.000 0.793 279 Q CB 2.118 30.724 28.738 -0.220 0.000 1.459 279 Q HN 0.227 nan 8.270 nan 0.000 0.422 280 K N 0.506 120.459 120.400 -0.745 0.000 2.203 280 K HA 0.634 4.954 4.320 0.000 0.000 0.251 280 K C -0.903 175.231 176.600 -0.777 0.000 0.944 280 K CA -0.561 55.074 56.287 -1.086 0.000 0.829 280 K CB 2.101 33.162 32.500 -2.397 0.000 1.125 280 K HN 0.401 nan 8.250 nan 0.000 0.430 281 S N 2.032 117.573 115.700 -0.266 0.000 2.538 281 S HA 0.305 4.775 4.470 0.000 0.000 0.288 281 S C 0.741 175.575 174.600 0.392 0.000 1.108 281 S CA -0.767 57.491 58.200 0.097 0.000 0.971 281 S CB 0.815 64.064 63.200 0.082 0.000 1.041 281 S HN 0.655 nan 8.310 nan 0.000 0.483 282 L N 3.560 125.071 121.223 0.479 0.000 2.201 282 L HA -0.004 4.336 4.340 0.000 0.000 0.212 282 L C 2.372 179.415 176.870 0.288 0.000 1.105 282 L CA 0.609 55.713 54.840 0.440 0.000 0.775 282 L CB -0.304 41.953 42.059 0.331 0.000 0.913 282 L HN 0.602 nan 8.230 nan 0.000 0.440 283 R N 0.226 120.849 120.500 0.205 0.000 2.193 283 R HA -0.152 4.188 4.340 0.000 0.000 0.229 283 R C 2.131 178.468 176.300 0.060 0.000 1.110 283 R CA 0.725 56.901 56.100 0.126 0.000 0.988 283 R CB -0.694 29.664 30.300 0.097 0.000 0.871 283 R HN 0.228 nan 8.270 nan 0.000 0.458 284 R N 0.864 121.404 120.500 0.066 0.000 2.189 284 R HA 0.036 4.376 4.340 0.000 0.000 0.223 284 R C 1.674 177.896 176.300 -0.130 0.000 1.092 284 R CA 1.228 57.318 56.100 -0.017 0.000 0.989 284 R CB -0.156 30.144 30.300 -0.000 0.000 0.876 284 R HN 0.255 nan 8.270 nan 0.000 0.457 285 L N -2.037 119.068 121.223 -0.198 0.000 2.577 285 L HA 0.325 4.665 4.340 0.000 0.000 0.225 285 L C -0.273 176.072 176.870 -0.876 0.000 1.053 285 L CA -0.012 54.472 54.840 -0.593 0.000 0.866 285 L CB 0.493 42.055 42.059 -0.829 0.000 1.132 285 L HN -0.029 nan 8.230 nan 0.000 0.486 286 F N 0.418 120.382 119.950 0.022 0.000 2.710 286 F HA 0.326 4.853 4.527 0.000 0.000 0.345 286 F C -1.695 174.123 175.800 0.030 0.000 1.362 286 F CA -2.020 55.991 58.000 0.017 0.000 1.175 286 F CB 0.291 39.294 39.000 0.005 0.000 1.561 286 F HN -0.205 nan 8.300 nan 0.000 0.593 287 P HA -0.164 nan 4.420 nan 0.000 0.216 287 P C 1.077 178.435 177.300 0.097 0.000 1.150 287 P CA 1.607 64.761 63.100 0.091 0.000 0.837 287 P CB 0.383 32.112 31.700 0.048 0.000 0.786 288 C N -1.637 117.726 119.300 0.105 0.000 2.525 288 C HA 0.261 4.721 4.460 0.000 0.000 0.291 288 C C 0.923 175.959 174.990 0.078 0.000 1.351 288 C CA 0.103 59.169 59.018 0.080 0.000 1.771 288 C CB -0.712 27.066 27.740 0.063 0.000 2.177 288 C HN 0.187 nan 8.230 nan 0.000 0.510 289 D N 0.465 120.923 120.400 0.097 0.000 2.575 289 D HA 0.249 4.889 4.640 0.000 0.000 0.250 289 D C 0.373 176.680 176.300 0.010 0.000 1.279 289 D CA 0.167 54.195 54.000 0.045 0.000 0.925 289 D CB 1.277 42.084 40.800 0.012 0.000 1.261 289 D HN 0.280 nan 8.370 nan 0.000 0.567 290 T N -0.654 113.899 114.554 -0.001 0.000 3.129 290 T HA 0.061 4.412 4.350 0.000 0.000 0.267 290 T C 1.509 176.149 174.700 -0.100 0.000 1.018 290 T CA 0.301 62.367 62.100 -0.057 0.000 0.903 290 T CB -0.118 68.772 68.868 0.037 0.000 1.067 290 T HN 0.187 nan 8.240 nan 0.000 0.549 291 S N 1.579 117.234 115.700 -0.075 0.000 2.469 291 S HA 0.036 4.506 4.470 0.000 0.000 0.238 291 S C 1.552 176.098 174.600 -0.091 0.000 0.998 291 S CA 0.441 58.621 58.200 -0.033 0.000 0.957 291 S CB -0.682 62.534 63.200 0.026 0.000 0.764 291 S HN 0.583 nan 8.310 nan 0.000 0.514 292 M N 1.087 120.544 119.600 -0.238 0.000 2.346 292 M HA 0.396 4.876 4.480 0.000 0.000 0.280 292 M C -0.139 175.953 176.300 -0.347 0.000 1.075 292 M CA -0.086 54.986 55.300 -0.380 0.000 0.989 292 M CB 1.569 33.927 32.600 -0.403 0.000 1.447 292 M HN 0.181 nan 8.290 nan 0.000 0.511 293 V N 1.886 121.611 119.914 -0.316 0.000 2.370 293 V HA 0.488 4.608 4.120 0.000 0.000 0.283 293 V C -0.659 175.369 176.094 -0.111 0.000 1.023 293 V CA -0.530 61.621 62.300 -0.248 0.000 0.857 293 V CB 1.683 33.291 31.823 -0.358 0.000 0.985 293 V HN -0.017 nan 8.190 nan 0.000 0.443 294 V N 6.925 126.817 119.914 -0.036 0.000 2.581 294 V HA 0.594 4.714 4.120 0.000 0.000 0.303 294 V C -0.241 175.774 176.094 -0.133 0.000 1.041 294 V CA -0.547 61.718 62.300 -0.058 0.000 0.907 294 V CB 1.937 33.769 31.823 0.015 0.000 0.994 294 V HN 0.666 nan 8.190 nan 0.000 0.442 295 V N 5.262 125.032 119.914 -0.240 0.000 2.555 295 V HA 0.572 4.692 4.120 0.000 0.000 0.302 295 V C -0.356 175.583 176.094 -0.258 0.000 1.038 295 V CA -0.545 61.541 62.300 -0.357 0.000 0.887 295 V CB 1.830 33.119 31.823 -0.890 0.000 0.991 295 V HN 0.802 nan 8.190 nan 0.000 0.434 296 I N 0.631 121.113 120.570 -0.146 0.000 2.418 296 I HA 0.812 4.982 4.170 0.000 0.000 0.287 296 I C -1.136 174.962 176.117 -0.031 0.000 1.008 296 I CA -0.154 61.104 61.300 -0.070 0.000 1.104 296 I CB 1.848 39.844 38.000 -0.007 0.000 1.264 296 I HN 0.519 nan 8.210 nan 0.000 0.438 297 D N 4.851 125.227 120.400 -0.040 0.000 2.736 297 D HA 0.076 4.717 4.640 0.000 0.000 0.223 297 D C -0.191 176.100 176.300 -0.015 0.000 1.231 297 D CA -0.247 53.770 54.000 0.028 0.000 0.818 297 D CB 2.671 43.554 40.800 0.139 0.000 1.587 297 D HN 0.803 nan 8.370 nan 0.000 0.463 298 D N 1.211 121.611 120.400 0.001 0.000 2.347 298 D HA -0.041 4.599 4.640 0.000 0.000 0.213 298 D C 0.067 176.302 176.300 -0.109 0.000 0.985 298 D CA 0.287 54.269 54.000 -0.030 0.000 0.879 298 D CB 0.720 41.530 40.800 0.018 0.000 0.919 298 D HN 0.144 nan 8.370 nan 0.000 0.526 299 R N -0.118 120.310 120.500 -0.120 0.000 2.437 299 R HA 0.496 4.836 4.340 0.000 0.000 0.310 299 R C 0.849 176.910 176.300 -0.399 0.000 0.955 299 R CA -0.392 55.574 56.100 -0.223 0.000 0.851 299 R CB 1.958 32.169 30.300 -0.148 0.000 1.161 299 R HN 0.020 nan 8.270 nan 0.000 0.446 300 G N 1.575 109.835 108.800 -0.900 0.000 2.744 300 G HA2 -0.159 3.801 3.960 0.000 0.000 0.211 300 G HA3 -0.159 3.801 3.960 0.000 0.000 0.211 300 G C 0.839 174.822 174.900 -1.529 0.000 1.146 300 G CA 0.062 44.109 45.100 -1.756 0.000 0.787 300 G HN 0.692 nan 8.290 nan 0.000 0.534 301 D N 1.678 121.608 120.400 -0.785 0.000 2.144 301 D HA -0.160 4.480 4.640 0.000 0.000 0.200 301 D C 2.518 178.651 176.300 -0.278 0.000 0.978 301 D CA 1.518 55.325 54.000 -0.322 0.000 0.833 301 D CB -1.028 39.749 40.800 -0.039 0.000 0.961 301 D HN 0.397 nan 8.370 nan 0.000 0.470 302 V N -3.748 115.973 119.914 -0.321 0.000 3.141 302 V HA 0.027 4.147 4.120 0.000 0.000 0.265 302 V C 1.340 177.102 176.094 -0.553 0.000 1.126 302 V CA 0.560 62.617 62.300 -0.406 0.000 1.141 302 V CB -1.263 30.274 31.823 -0.477 0.000 0.743 302 V HN 0.182 nan 8.190 nan 0.000 0.492 303 W N -0.557 120.540 121.300 -0.339 0.000 3.005 303 W HA 0.452 5.112 4.660 0.000 0.000 0.374 303 W C 0.710 177.103 176.519 -0.211 0.000 1.076 303 W CA -0.285 56.895 57.345 -0.274 0.000 1.794 303 W CB 0.409 29.689 29.460 -0.300 0.000 1.113 303 W HN 0.227 nan 8.180 nan 0.000 0.584 304 D N -0.706 119.659 120.400 -0.057 0.000 2.837 304 D HA -0.231 4.409 4.640 0.000 0.000 0.230 304 D C -0.458 175.954 176.300 0.186 0.000 1.152 304 D CA 1.330 55.372 54.000 0.069 0.000 0.736 304 D CB -1.594 39.265 40.800 0.098 0.000 1.084 304 D HN 0.428 nan 8.370 nan 0.000 0.429 305 W N -0.841 120.523 121.300 0.106 0.000 6.351 305 W HA -0.288 4.372 4.660 0.000 0.000 0.403 305 W C 0.996 177.553 176.519 0.063 0.000 1.540 305 W CA 0.306 57.696 57.345 0.074 0.000 1.055 305 W CB -1.992 27.504 29.460 0.061 0.000 2.721 305 W HN 0.233 nan 8.180 nan 0.000 1.542 306 N N 2.283 121.072 118.700 0.148 0.000 2.407 306 N HA -0.021 4.719 4.740 0.000 0.000 0.250 306 N C -0.267 175.277 175.510 0.057 0.000 1.236 306 N CA -0.028 53.086 53.050 0.106 0.000 0.879 306 N CB 1.023 39.565 38.487 0.093 0.000 1.088 306 N HN -0.025 nan 8.380 nan 0.000 0.450 307 P HA -0.055 nan 4.420 nan 0.000 0.225 307 P C 0.005 177.295 177.300 -0.015 0.000 1.148 307 P CA 1.092 64.203 63.100 0.018 0.000 0.779 307 P CB 0.297 32.009 31.700 0.020 0.000 0.780 308 N N -0.477 118.195 118.700 -0.047 0.000 2.461 308 N HA 0.048 4.788 4.740 0.000 0.000 0.188 308 N C 0.488 175.907 175.510 -0.152 0.000 1.134 308 N CA 0.011 53.010 53.050 -0.085 0.000 0.878 308 N CB -0.507 37.915 38.487 -0.108 0.000 0.972 308 N HN 0.176 nan 8.380 nan 0.000 0.456 309 L N 1.157 122.280 121.223 -0.167 0.000 2.305 309 L HA 0.319 4.659 4.340 0.000 0.000 0.281 309 L C -0.675 176.167 176.870 -0.047 0.000 1.085 309 L CA -0.071 54.633 54.840 -0.227 0.000 0.813 309 L CB 0.458 42.349 42.059 -0.281 0.000 1.157 309 L HN -0.046 nan 8.230 nan 0.000 0.436 310 I N 5.770 126.321 120.570 -0.030 0.000 2.388 310 I HA 0.251 4.421 4.170 0.000 0.000 0.281 310 I C 0.171 176.357 176.117 0.114 0.000 1.046 310 I CA -0.395 60.995 61.300 0.150 0.000 1.187 310 I CB 0.744 38.822 38.000 0.130 0.000 1.351 310 I HN 0.701 nan 8.210 nan 0.000 0.472 311 K N 5.252 125.764 120.400 0.187 0.000 2.412 311 K HA 0.281 4.601 4.320 0.000 0.000 0.281 311 K C -0.679 176.019 176.600 0.164 0.000 1.027 311 K CA -0.045 56.294 56.287 0.086 0.000 0.989 311 K CB 1.324 33.844 32.500 0.033 0.000 0.935 311 K HN 0.388 nan 8.250 nan 0.000 0.475 312 V N 4.771 124.723 119.914 0.063 0.000 2.850 312 V HA 0.268 4.388 4.120 0.000 0.000 0.315 312 V C -0.484 175.648 176.094 0.063 0.000 1.064 312 V CA -0.843 61.496 62.300 0.066 0.000 0.979 312 V CB 1.997 33.820 31.823 0.001 0.000 1.039 312 V HN 0.578 nan 8.190 nan 0.000 0.452 313 V N 7.099 127.058 119.914 0.074 0.000 2.529 313 V HA 0.191 4.311 4.120 0.000 0.000 0.292 313 V C -2.087 174.048 176.094 0.067 0.000 1.028 313 V CA -0.956 61.394 62.300 0.084 0.000 1.074 313 V CB 0.755 32.621 31.823 0.072 0.000 0.958 313 V HN 0.869 nan 8.190 nan 0.000 0.481 314 P HA -0.025 nan 4.420 nan 0.000 0.264 314 P C -0.836 176.525 177.300 0.101 0.000 1.193 314 P CA 0.063 63.203 63.100 0.068 0.000 0.763 314 P CB 0.082 31.808 31.700 0.042 0.000 0.810 315 Y N 3.544 123.813 120.300 -0.052 0.000 2.504 315 Y HA 0.173 4.723 4.550 0.000 0.000 0.351 315 Y C 0.498 176.227 175.900 -0.285 0.000 0.988 315 Y CA -0.739 57.304 58.100 -0.095 0.000 1.239 315 Y CB 0.221 38.656 38.460 -0.043 0.000 1.128 315 Y HN 0.359 nan 8.280 nan 0.000 0.525 316 E N 6.674 126.572 120.200 -0.504 0.000 2.561 316 E HA 0.078 4.429 4.350 0.000 0.000 0.225 316 E C -0.027 176.170 176.600 -0.670 0.000 1.035 316 E CA -0.250 55.686 56.400 -0.773 0.000 0.904 316 E CB -0.062 29.451 29.700 -0.312 0.000 1.291 316 E HN 0.747 nan 8.360 nan 0.000 0.444 317 F N 3.133 122.407 119.950 -1.127 0.000 2.098 317 F HA 0.098 4.625 4.527 0.000 0.000 0.294 317 F C 0.326 175.925 175.800 -0.336 0.000 1.107 317 F CA 0.859 58.414 58.000 -0.743 0.000 1.234 317 F CB 0.158 38.566 39.000 -0.986 0.000 1.002 317 F HN 0.231 nan 8.300 nan 0.000 0.472 318 F N 2.242 122.265 119.950 0.122 0.000 2.600 318 F HA 0.221 4.748 4.527 0.000 0.000 0.345 318 F C 0.215 176.038 175.800 0.038 0.000 1.271 318 F CA -0.797 57.209 58.000 0.010 0.000 1.138 318 F CB -0.541 38.537 39.000 0.129 0.000 1.449 318 F HN -0.348 nan 8.300 nan 0.000 0.645 319 V N 3.017 122.942 119.914 0.017 0.000 2.726 319 V HA 0.019 4.139 4.120 0.000 0.000 0.304 319 V C 1.307 177.448 176.094 0.079 0.000 1.115 319 V CA 1.354 63.667 62.300 0.021 0.000 1.264 319 V CB -0.135 31.679 31.823 -0.015 0.000 0.867 319 V HN 1.076 nan 8.190 nan 0.000 0.498 320 G N 4.121 112.963 108.800 0.070 0.000 2.284 320 G HA2 -0.214 3.746 3.960 0.000 0.000 0.247 320 G HA3 -0.214 3.746 3.960 0.000 0.000 0.247 320 G C 0.119 175.071 174.900 0.086 0.000 1.012 320 G CA 0.095 45.234 45.100 0.066 0.000 0.618 320 G HN 0.564 nan 8.290 nan 0.000 0.521 321 I N 2.271 122.931 120.570 0.150 0.000 2.365 321 I HA 0.528 4.698 4.170 0.000 0.000 0.291 321 I C 1.474 177.741 176.117 0.250 0.000 1.004 321 I CA 0.541 61.936 61.300 0.157 0.000 1.311 321 I CB 0.620 38.705 38.000 0.141 0.000 1.401 321 I HN 0.171 nan 8.210 nan 0.000 0.491 322 G N 4.864 113.764 108.800 0.166 0.000 3.434 322 G HA2 0.062 4.022 3.960 0.000 0.000 0.192 322 G HA3 0.062 4.022 3.960 0.000 0.000 0.192 322 G C -0.644 174.379 174.900 0.204 0.000 1.704 322 G CA 0.102 45.312 45.100 0.183 0.000 0.936 322 G HN 0.518 nan 8.290 nan 0.000 0.623 323 D N 0.559 121.027 120.400 0.114 0.000 2.427 323 D HA 0.203 4.843 4.640 0.000 0.000 0.226 323 D C 1.793 178.112 176.300 0.031 0.000 1.076 323 D CA -0.691 53.362 54.000 0.088 0.000 0.849 323 D CB 0.658 41.499 40.800 0.068 0.000 1.052 323 D HN 0.318 nan 8.370 nan 0.000 0.515 324 I N 0.507 121.084 120.570 0.011 0.000 3.010 324 I HA -0.016 4.154 4.170 0.000 0.000 0.271 324 I C 0.006 176.100 176.117 -0.039 0.000 1.293 324 I CA 0.543 61.834 61.300 -0.014 0.000 1.452 324 I CB -0.123 37.875 38.000 -0.003 0.000 1.082 324 I HN 0.060 nan 8.210 nan 0.000 0.484 325 N N 2.317 120.984 118.700 -0.055 0.000 2.914 325 N HA 0.256 4.996 4.740 0.000 0.000 0.304 325 N C -0.706 174.775 175.510 -0.048 0.000 1.727 325 N CA 0.267 53.269 53.050 -0.081 0.000 0.986 325 N CB 0.988 39.389 38.487 -0.142 0.000 1.297 325 N HN 0.629 nan 8.380 nan 0.000 0.490 398 L N 0.711 121.922 121.223 -0.019 0.000 1.961 398 L HA -0.006 4.334 4.340 0.000 0.000 0.210 398 L C 1.967 178.825 176.870 -0.019 0.000 1.072 398 L CA 3.015 57.844 54.840 -0.018 0.000 0.749 398 L CB -0.391 41.659 42.059 -0.015 0.000 0.889 398 L HN 0.380 nan 8.230 nan 0.000 0.432 399 E N -0.190 119.999 120.200 -0.018 0.000 2.265 399 E HA -0.186 4.164 4.350 0.000 0.000 0.196 399 E C 2.036 178.621 176.600 -0.026 0.000 0.996 399 E CA 1.033 57.420 56.400 -0.021 0.000 0.832 399 E CB -0.155 29.534 29.700 -0.018 0.000 0.756 399 E HN 0.544 nan 8.360 nan 0.000 0.491 400 E N -0.065 120.120 120.200 -0.025 0.000 2.216 400 E HA -0.102 4.248 4.350 0.000 0.000 0.192 400 E C 1.811 178.393 176.600 -0.030 0.000 0.988 400 E CA 0.690 57.074 56.400 -0.027 0.000 0.834 400 E CB -0.040 29.646 29.700 -0.023 0.000 0.772 400 E HN 0.287 nan 8.360 nan 0.000 0.479 401 Q N 0.216 119.999 119.800 -0.029 0.000 2.163 401 Q HA -0.051 4.289 4.340 0.000 0.000 0.198 401 Q C 1.422 177.402 176.000 -0.033 0.000 0.954 401 Q CA 0.738 56.523 55.803 -0.030 0.000 0.851 401 Q CB 0.169 28.890 28.738 -0.029 0.000 0.928 401 Q HN 0.184 nan 8.270 nan 0.000 0.459 402 N N 1.121 119.802 118.700 -0.031 0.000 2.104 402 N HA -0.187 4.553 4.740 0.000 0.000 0.190 402 N C 1.592 177.068 175.510 -0.057 0.000 1.024 402 N CA 1.251 54.282 53.050 -0.033 0.000 0.853 402 N CB -0.230 38.242 38.487 -0.025 0.000 1.008 402 N HN 0.107 nan 8.380 nan 0.000 0.424 403 K N 1.976 122.341 120.400 -0.058 0.000 1.977 403 K HA -0.201 4.119 4.320 0.000 0.000 0.218 403 K C 1.883 178.435 176.600 -0.080 0.000 1.051 403 K CA 1.990 58.232 56.287 -0.075 0.000 0.953 403 K CB -0.686 31.779 32.500 -0.058 0.000 0.727 403 K HN 0.445 nan 8.250 nan 0.000 0.445 404 E N 0.067 120.232 120.200 -0.059 0.000 2.219 404 E HA -0.262 4.088 4.350 0.000 0.000 0.198 404 E C 2.154 178.721 176.600 -0.055 0.000 0.998 404 E CA 1.101 57.469 56.400 -0.053 0.000 0.818 404 E CB -0.256 29.421 29.700 -0.039 0.000 0.741 404 E HN 0.250 nan 8.360 nan 0.000 0.477 405 R N 0.676 121.144 120.500 -0.053 0.000 2.061 405 R HA -0.062 4.278 4.340 0.000 0.000 0.230 405 R C 2.528 178.794 176.300 -0.057 0.000 1.140 405 R CA 1.518 57.593 56.100 -0.041 0.000 0.940 405 R CB -0.384 29.901 30.300 -0.025 0.000 0.839 405 R HN 0.099 nan 8.270 nan 0.000 0.429 406 V N 0.818 120.664 119.914 -0.114 0.000 2.688 406 V HA -0.222 3.898 4.120 0.000 0.000 0.256 406 V C 1.996 177.950 176.094 -0.232 0.000 1.084 406 V CA 1.952 64.094 62.300 -0.264 0.000 1.103 406 V CB -0.578 30.963 31.823 -0.469 0.000 0.688 406 V HN 0.444 nan 8.190 nan 0.000 0.480 407 T N 0.208 114.676 114.554 -0.143 0.000 2.851 407 T HA 0.004 4.354 4.350 0.000 0.000 0.262 407 T C 2.101 176.759 174.700 -0.069 0.000 1.043 407 T CA 1.320 63.357 62.100 -0.105 0.000 1.140 407 T CB -0.235 68.584 68.868 -0.080 0.000 0.872 407 T HN 0.567 nan 8.240 nan 0.000 0.446 408 A N 1.268 124.056 122.820 -0.053 0.000 1.930 408 A HA 0.090 4.410 4.320 0.000 0.000 0.217 408 A C 2.257 179.821 177.584 -0.034 0.000 1.175 408 A CA 0.992 53.006 52.037 -0.038 0.000 0.627 408 A CB -0.764 18.219 19.000 -0.029 0.000 0.815 408 A HN 0.447 nan 8.150 nan 0.000 0.443 409 L N -1.115 120.097 121.223 -0.018 0.000 2.056 409 L HA -0.170 4.170 4.340 0.000 0.000 0.207 409 L C 2.653 179.530 176.870 0.012 0.000 1.078 409 L CA 1.637 56.480 54.840 0.005 0.000 0.749 409 L CB -0.428 41.702 42.059 0.119 0.000 0.901 409 L HN 0.343 nan 8.230 nan 0.000 0.433 410 E N 0.333 120.542 120.200 0.016 0.000 2.072 410 E HA -0.206 4.144 4.350 0.000 0.000 0.191 410 E C 1.973 178.560 176.600 -0.022 0.000 0.985 410 E CA 0.840 57.248 56.400 0.013 0.000 0.801 410 E CB -0.196 29.488 29.700 -0.028 0.000 0.750 410 E HN 0.193 nan 8.360 nan 0.000 0.452 411 L N 0.739 121.941 121.223 -0.035 0.000 2.131 411 L HA -0.183 4.157 4.340 0.000 0.000 0.210 411 L C 2.283 179.125 176.870 -0.047 0.000 1.092 411 L CA 1.865 56.682 54.840 -0.038 0.000 0.759 411 L CB -0.359 41.679 42.059 -0.036 0.000 0.903 411 L HN 0.205 nan 8.230 nan 0.000 0.435 412 Q N -0.885 118.881 119.800 -0.056 0.000 2.083 412 Q HA -0.188 4.152 4.340 0.000 0.000 0.198 412 Q C 2.103 178.045 176.000 -0.097 0.000 0.969 412 Q CA 1.377 57.132 55.803 -0.081 0.000 0.838 412 Q CB 0.049 28.729 28.738 -0.097 0.000 0.900 412 Q HN 0.489 nan 8.270 nan 0.000 0.436 413 K N -0.118 120.231 120.400 -0.084 0.000 2.155 413 K HA -0.075 4.245 4.320 0.000 0.000 0.203 413 K C 2.234 178.789 176.600 -0.075 0.000 1.052 413 K CA 1.452 57.686 56.287 -0.088 0.000 0.948 413 K CB 0.061 32.520 32.500 -0.068 0.000 0.728 413 K HN 0.230 nan 8.250 nan 0.000 0.448 414 S N 0.544 116.211 115.700 -0.056 0.000 2.456 414 S HA 0.037 4.507 4.470 0.000 0.000 0.224 414 S C 1.666 176.236 174.600 -0.051 0.000 1.035 414 S CA 0.238 58.409 58.200 -0.048 0.000 0.940 414 S CB 0.151 63.331 63.200 -0.033 0.000 0.799 414 S HN 0.086 nan 8.310 nan 0.000 0.508 415 E N 1.435 121.603 120.200 -0.053 0.000 2.385 415 E HA 0.144 4.494 4.350 0.000 0.000 0.194 415 E C -0.061 176.502 176.600 -0.062 0.000 1.013 415 E CA -0.000 56.371 56.400 -0.048 0.000 0.866 415 E CB -0.279 29.398 29.700 -0.039 0.000 0.832 415 E HN 0.500 nan 8.360 nan 0.000 0.500 416 R N 0.579 121.025 120.500 -0.090 0.000 3.092 416 R HA -0.150 4.190 4.340 0.000 0.000 0.245 416 R C -1.696 174.543 176.300 -0.103 0.000 0.881 416 R CA 0.495 56.519 56.100 -0.127 0.000 0.614 416 R CB -1.478 28.740 30.300 -0.136 0.000 1.128 416 R HN 0.245 nan 8.270 nan 0.000 0.483 417 P HA -0.198 nan 4.420 nan 0.000 0.218 417 P C 1.351 178.630 177.300 -0.034 0.000 1.148 417 P CA 0.913 63.985 63.100 -0.047 0.000 0.822 417 P CB 0.144 31.821 31.700 -0.038 0.000 0.784 418 L N 0.296 121.466 121.223 -0.089 0.000 2.027 418 L HA -0.071 4.269 4.340 0.000 0.000 0.206 418 L C 2.902 179.791 176.870 0.033 0.000 1.074 418 L CA 1.989 56.797 54.840 -0.053 0.000 0.745 418 L CB -2.055 39.852 42.059 -0.254 0.000 0.898 418 L HN -0.048 nan 8.230 nan 0.000 0.433 419 A N -0.971 121.791 122.820 -0.097 0.000 1.902 419 A HA -0.237 4.083 4.320 0.000 0.000 0.217 419 A C 2.360 179.996 177.584 0.086 0.000 1.181 419 A CA 1.726 53.785 52.037 0.036 0.000 0.623 419 A CB -0.429 18.528 19.000 -0.071 0.000 0.818 419 A HN 0.380 nan 8.150 nan 0.000 0.443 420 K N -0.594 119.825 120.400 0.031 0.000 2.057 420 K HA -0.191 4.129 4.320 0.000 0.000 0.207 420 K C 2.329 178.964 176.600 0.059 0.000 1.049 420 K CA 1.828 58.136 56.287 0.036 0.000 0.931 420 K CB -0.192 32.316 32.500 0.012 0.000 0.714 420 K HN 0.659 nan 8.250 nan 0.000 0.440 421 Q N 0.079 119.922 119.800 0.071 0.000 2.137 421 Q HA -0.175 4.165 4.340 0.000 0.000 0.198 421 Q C 2.150 178.208 176.000 0.096 0.000 0.960 421 Q CA 0.996 56.844 55.803 0.075 0.000 0.847 421 Q CB -0.002 28.779 28.738 0.071 0.000 0.915 421 Q HN 0.169 nan 8.270 nan 0.000 0.448 422 Q N 1.566 121.459 119.800 0.154 0.000 2.084 422 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 422 Q C 1.230 177.293 176.000 0.105 0.000 0.978 422 Q CA 1.890 57.779 55.803 0.143 0.000 0.844 422 Q CB -0.132 28.770 28.738 0.273 0.000 0.898 422 Q HN 0.424 nan 8.270 nan 0.000 0.426 423 N N -0.477 118.292 118.700 0.114 0.000 2.084 423 N HA -0.161 4.579 4.740 0.000 0.000 0.190 423 N C 1.668 177.214 175.510 0.061 0.000 1.030 423 N CA 0.954 54.051 53.050 0.079 0.000 0.849 423 N CB -0.262 38.267 38.487 0.070 0.000 1.012 423 N HN 0.362 nan 8.380 nan 0.000 0.423 424 A N 1.461 124.318 122.820 0.060 0.000 1.902 424 A HA -0.102 4.218 4.320 0.000 0.000 0.217 424 A C 2.166 179.788 177.584 0.064 0.000 1.181 424 A CA 1.072 53.140 52.037 0.053 0.000 0.623 424 A CB -0.712 18.316 19.000 0.046 0.000 0.818 424 A HN 0.181 nan 8.150 nan 0.000 0.443 425 L N -0.931 120.336 121.223 0.074 0.000 2.093 425 L HA -0.147 4.193 4.340 0.000 0.000 0.208 425 L C 2.461 179.425 176.870 0.157 0.000 1.085 425 L CA 0.968 55.869 54.840 0.102 0.000 0.755 425 L CB -0.450 41.661 42.059 0.087 0.000 0.904 425 L HN 0.367 nan 8.230 nan 0.000 0.435 426 L N -0.699 120.580 121.223 0.094 0.000 2.179 426 L HA -0.114 4.226 4.340 0.000 0.000 0.208 426 L C 1.819 178.699 176.870 0.017 0.000 1.096 426 L CA 0.754 55.618 54.840 0.040 0.000 0.779 426 L CB -0.282 41.782 42.059 0.008 0.000 0.922 426 L HN 0.222 nan 8.230 nan 0.000 0.443 427 E N -0.061 120.160 120.200 0.036 0.000 2.461 427 E HA -0.084 4.266 4.350 0.000 0.000 0.196 427 E C -0.427 176.192 176.600 0.032 0.000 1.129 427 E CA 0.104 56.518 56.400 0.024 0.000 0.902 427 E CB 0.011 29.727 29.700 0.027 0.000 0.963 427 E HN 0.256 nan 8.360 nan 0.000 0.503 428 D N 2.169 122.601 120.400 0.054 0.000 2.456 428 D HA -0.006 4.634 4.640 0.000 0.000 0.287 428 D C -0.681 175.659 176.300 0.067 0.000 1.186 428 D CA -0.287 53.756 54.000 0.073 0.000 0.916 428 D CB 0.278 41.144 40.800 0.110 0.000 1.029 428 D HN 0.071 nan 8.370 nan 0.000 0.498 429 E N 0.641 120.846 120.200 0.008 0.000 3.379 429 E HA 0.096 4.446 4.350 0.000 0.000 0.257 429 E C 0.328 176.936 176.600 0.013 0.000 0.882 429 E CA 0.366 56.750 56.400 -0.027 0.000 0.962 429 E CB -0.037 29.654 29.700 -0.014 0.000 0.900 429 E HN 0.351 nan 8.360 nan 0.000 0.560 430 G N 1.735 110.497 108.800 -0.063 0.000 2.663 430 G HA2 0.359 4.319 3.960 0.000 0.000 0.299 430 G HA3 0.359 4.319 3.960 0.000 0.000 0.299 430 G C -0.172 174.723 174.900 -0.008 0.000 1.372 430 G CA -0.255 44.891 45.100 0.077 0.000 0.781 430 G HN 0.366 nan 8.290 nan 0.000 0.491 431 K N -0.926 119.553 120.400 0.133 0.000 2.344 431 K HA 0.235 4.555 4.320 0.000 0.000 0.200 431 K C -1.522 175.167 176.600 0.147 0.000 1.132 431 K CA -0.088 56.245 56.287 0.076 0.000 0.935 431 K CB 0.177 32.708 32.500 0.050 0.000 1.089 431 K HN 0.253 nan 8.250 nan 0.000 0.496 432 P HA 0.044 nan 4.420 nan 0.000 0.262 432 P C -0.330 177.145 177.300 0.292 0.000 1.455 432 P CA 0.369 63.564 63.100 0.159 0.000 1.217 432 P CB 0.760 32.491 31.700 0.051 0.000 1.625 433 T N 3.944 118.638 114.554 0.233 0.000 2.624 433 T HA -0.165 4.185 4.350 0.000 0.000 0.268 433 T C -0.650 174.162 174.700 0.186 0.000 1.041 433 T CA 1.874 64.112 62.100 0.231 0.000 1.159 433 T CB -1.670 67.254 68.868 0.092 0.000 0.863 433 T HN 0.384 nan 8.240 nan 0.000 0.434 434 P HA -0.163 nan 4.420 nan 0.000 0.217 434 P C 1.955 179.320 177.300 0.108 0.000 1.162 434 P CA 1.945 65.121 63.100 0.127 0.000 0.901 434 P CB -0.282 31.451 31.700 0.054 0.000 0.793 435 S N -2.475 113.197 115.700 -0.047 0.000 2.474 435 S HA -0.168 4.302 4.470 0.000 0.000 0.235 435 S C 1.413 175.877 174.600 -0.226 0.000 0.997 435 S CA 1.095 59.195 58.200 -0.166 0.000 0.949 435 S CB -1.447 61.586 63.200 -0.278 0.000 0.766 435 S HN 0.346 nan 8.310 nan 0.000 0.517 436 H N 0.614 119.711 119.070 0.046 0.000 2.575 436 H HA 0.295 4.851 4.556 0.000 0.000 0.267 436 H C 0.114 175.436 175.328 -0.010 0.000 0.966 436 H CA 0.495 56.553 56.048 0.017 0.000 1.165 436 H CB 0.272 30.033 29.762 -0.003 0.000 1.433 436 H HN 0.269 nan 8.280 nan 0.000 0.544 437 T N 1.165 115.769 114.554 0.082 0.000 2.856 437 T HA 0.049 4.399 4.350 0.000 0.000 0.292 437 T C 1.177 175.784 174.700 -0.156 0.000 0.980 437 T CA -0.361 61.687 62.100 -0.087 0.000 1.091 437 T CB 1.546 70.330 68.868 -0.141 0.000 0.936 437 T HN 0.095 nan 8.240 nan 0.000 0.503 438 L N 4.128 125.212 121.223 -0.232 0.000 2.023 438 L HA 0.271 4.611 4.340 0.000 0.000 0.205 438 L C 0.454 177.127 176.870 -0.327 0.000 1.073 438 L CA 1.597 56.335 54.840 -0.170 0.000 0.745 438 L CB -0.209 41.816 42.059 -0.056 0.000 0.900 438 L HN 0.542 nan 8.230 nan 0.000 0.435 439 L N 0.473 121.411 121.223 -0.475 0.000 2.312 439 L HA 0.327 4.667 4.340 0.000 0.000 0.281 439 L C -0.615 175.830 176.870 -0.708 0.000 1.070 439 L CA -0.448 54.053 54.840 -0.564 0.000 0.805 439 L CB 0.794 42.546 42.059 -0.511 0.000 1.174 439 L HN 0.166 nan 8.230 nan 0.000 0.434 440 H N 1.863 120.871 119.070 -0.103 0.000 2.961 440 H HA 0.275 4.831 4.556 0.000 0.000 0.371 440 H C -0.798 174.646 175.328 0.194 0.000 1.190 440 H CA -0.737 55.339 56.048 0.046 0.000 1.138 440 H CB 2.235 32.005 29.762 0.014 0.000 1.816 440 H HN 0.432 nan 8.280 nan 0.000 0.551 441 N N 1.854 120.745 118.700 0.318 0.000 3.025 441 N HA 0.043 4.783 4.740 0.000 0.000 0.315 441 N C -0.199 175.437 175.510 0.210 0.000 1.511 441 N CA -0.192 53.022 53.050 0.274 0.000 1.097 441 N CB 0.307 38.906 38.487 0.187 0.000 1.395 441 N HN 0.455 nan 8.380 nan 0.000 0.511 442 R N -0.023 120.605 120.500 0.213 0.000 3.559 442 R HA 0.346 4.686 4.340 0.000 0.000 0.273 442 R C -1.054 175.352 176.300 0.176 0.000 1.423 442 R CA -0.522 55.675 56.100 0.163 0.000 1.581 442 R CB 0.180 30.543 30.300 0.106 0.000 1.338 442 R HN -0.088 nan 8.270 nan 0.000 0.667 443 D N 1.941 122.454 120.400 0.188 0.000 2.970 443 D HA 0.055 4.695 4.640 0.000 0.000 0.230 443 D C -0.588 175.778 176.300 0.111 0.000 1.276 443 D CA -0.405 53.676 54.000 0.135 0.000 0.910 443 D CB 1.245 42.155 40.800 0.183 0.000 1.590 443 D HN 0.698 nan 8.370 nan 0.000 0.551 444 H N 2.256 121.315 119.070 -0.018 0.000 2.767 444 H HA 0.182 4.738 4.556 0.000 0.000 0.235 444 H C 0.518 175.803 175.328 -0.072 0.000 1.256 444 H CA -0.285 55.734 56.048 -0.048 0.000 0.957 444 H CB 0.284 30.034 29.762 -0.021 0.000 2.117 444 H HN 0.374 nan 8.280 nan 0.000 0.602 445 E N 1.803 121.843 120.200 -0.267 0.000 2.160 445 E HA -0.107 4.243 4.350 0.000 0.000 0.195 445 E C 1.713 178.169 176.600 -0.240 0.000 0.991 445 E CA 1.201 57.445 56.400 -0.260 0.000 0.810 445 E CB -0.148 29.434 29.700 -0.197 0.000 0.742 445 E HN 0.604 nan 8.360 nan 0.000 0.466 446 L N 0.306 121.365 121.223 -0.273 0.000 2.131 446 L HA -0.156 4.184 4.340 0.000 0.000 0.210 446 L C 2.399 179.197 176.870 -0.120 0.000 1.092 446 L CA 1.540 56.146 54.840 -0.390 0.000 0.759 446 L CB -0.482 41.292 42.059 -0.475 0.000 0.903 446 L HN 0.250 nan 8.230 nan 0.000 0.435 447 E N -0.008 120.188 120.200 -0.007 0.000 2.106 447 E HA -0.185 4.165 4.350 0.000 0.000 0.192 447 E C 2.327 178.955 176.600 0.047 0.000 0.984 447 E CA 0.840 57.289 56.400 0.081 0.000 0.806 447 E CB 0.046 29.831 29.700 0.141 0.000 0.750 447 E HN 0.488 nan 8.360 nan 0.000 0.458 448 R N 0.301 120.788 120.500 -0.022 0.000 2.073 448 R HA -0.087 4.253 4.340 0.000 0.000 0.229 448 R C 2.413 178.654 176.300 -0.099 0.000 1.120 448 R CA 0.628 56.684 56.100 -0.072 0.000 0.967 448 R CB -0.350 29.870 30.300 -0.134 0.000 0.862 448 R HN 0.083 nan 8.270 nan 0.000 0.436 449 L N 1.862 123.025 121.223 -0.099 0.000 2.083 449 L HA -0.160 4.180 4.340 0.000 0.000 0.209 449 L C 2.198 179.126 176.870 0.096 0.000 1.083 449 L CA 1.795 56.598 54.840 -0.062 0.000 0.752 449 L CB -0.575 41.401 42.059 -0.139 0.000 0.899 449 L HN 0.192 nan 8.230 nan 0.000 0.433 450 E N -0.603 119.728 120.200 0.220 0.000 2.058 450 E HA -0.329 4.021 4.350 0.000 0.000 0.194 450 E C 2.166 178.816 176.600 0.083 0.000 0.997 450 E CA 1.486 58.026 56.400 0.233 0.000 0.801 450 E CB -0.003 29.833 29.700 0.226 0.000 0.746 450 E HN 0.336 nan 8.360 nan 0.000 0.450 451 K N 0.419 120.840 120.400 0.035 0.000 2.009 451 K HA -0.132 4.188 4.320 0.000 0.000 0.210 451 K C 1.996 178.584 176.600 -0.021 0.000 1.049 451 K CA 1.655 57.944 56.287 0.002 0.000 0.929 451 K CB -0.696 31.791 32.500 -0.022 0.000 0.714 451 K HN 0.055 nan 8.250 nan 0.000 0.440 452 V N 1.248 121.102 119.914 -0.099 0.000 2.332 452 V HA -0.255 3.865 4.120 0.000 0.000 0.248 452 V C 2.366 178.455 176.094 -0.007 0.000 1.055 452 V CA 1.981 64.189 62.300 -0.153 0.000 1.038 452 V CB -0.469 31.133 31.823 -0.368 0.000 0.651 452 V HN 0.297 nan 8.190 nan 0.000 0.450 453 L N -0.598 120.645 121.223 0.033 0.000 2.083 453 L HA -0.141 4.199 4.340 0.000 0.000 0.209 453 L C 2.686 179.715 176.870 0.264 0.000 1.083 453 L CA 1.325 56.238 54.840 0.121 0.000 0.752 453 L CB -0.633 41.419 42.059 -0.012 0.000 0.899 453 L HN 0.273 nan 8.230 nan 0.000 0.433 454 K N -0.034 120.461 120.400 0.158 0.000 2.097 454 K HA -0.139 4.182 4.320 0.000 0.000 0.205 454 K C 1.607 178.310 176.600 0.172 0.000 1.050 454 K CA 1.200 57.571 56.287 0.141 0.000 0.938 454 K CB -0.330 32.209 32.500 0.065 0.000 0.718 454 K HN 0.298 nan 8.250 nan 0.000 0.442 455 D N 1.019 121.499 120.400 0.133 0.000 2.117 455 D HA -0.060 4.580 4.640 0.000 0.000 0.198 455 D C 2.047 178.446 176.300 0.165 0.000 0.982 455 D CA 0.721 54.797 54.000 0.126 0.000 0.828 455 D CB -0.228 40.622 40.800 0.083 0.000 0.967 455 D HN 0.129 nan 8.370 nan 0.000 0.464 456 I N 0.546 121.232 120.570 0.192 0.000 2.179 456 I HA -0.281 3.889 4.170 0.000 0.000 0.242 456 I C 2.512 178.766 176.117 0.228 0.000 1.088 456 I CA 1.123 62.547 61.300 0.208 0.000 1.357 456 I CB -0.319 37.822 38.000 0.234 0.000 1.051 456 I HN 0.184 nan 8.210 nan 0.000 0.409 457 H N 1.583 120.750 119.070 0.162 0.000 2.290 457 H HA -0.203 4.353 4.556 0.000 0.000 0.298 457 H C 2.203 177.663 175.328 0.221 0.000 1.087 457 H CA 2.116 58.230 56.048 0.109 0.000 1.291 457 H CB 0.060 29.805 29.762 -0.028 0.000 1.369 457 H HN 0.332 nan 8.280 nan 0.000 0.492 458 A N 0.638 123.643 122.820 0.307 0.000 1.883 458 A HA -0.133 4.187 4.320 0.000 0.000 0.217 458 A C 2.941 180.607 177.584 0.137 0.000 1.186 458 A CA 1.991 54.162 52.037 0.223 0.000 0.624 458 A CB -1.024 18.083 19.000 0.179 0.000 0.822 458 A HN 0.330 nan 8.150 nan 0.000 0.444 459 V N -1.535 118.453 119.914 0.123 0.000 2.427 459 V HA -0.255 3.865 4.120 0.000 0.000 0.248 459 V C 2.308 178.422 176.094 0.032 0.000 1.051 459 V CA 1.987 64.333 62.300 0.075 0.000 1.048 459 V CB -0.986 30.887 31.823 0.084 0.000 0.666 459 V HN 0.728 nan 8.190 nan 0.000 0.456 460 Y N -0.036 120.205 120.300 -0.099 0.000 2.163 460 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 460 Y C 2.263 177.949 175.900 -0.357 0.000 1.136 460 Y CA 1.810 59.765 58.100 -0.242 0.000 1.147 460 Y CB -0.324 37.930 38.460 -0.344 0.000 0.987 460 Y HN 0.288 nan 8.280 nan 0.000 0.509 461 Y N 0.441 120.727 120.300 -0.023 0.000 2.583 461 Y HA -0.074 4.476 4.550 0.000 0.000 0.293 461 Y C 2.386 178.221 175.900 -0.107 0.000 1.157 461 Y CA 1.214 59.255 58.100 -0.099 0.000 1.315 461 Y CB -0.117 38.275 38.460 -0.113 0.000 1.021 461 Y HN 0.312 nan 8.280 nan 0.000 0.536 462 E N 0.393 120.592 120.200 -0.003 0.000 2.060 462 E HA -0.146 4.204 4.350 0.000 0.000 0.189 462 E C 1.635 178.189 176.600 -0.075 0.000 0.974 462 E CA 0.918 57.313 56.400 -0.008 0.000 0.808 462 E CB 0.156 29.862 29.700 0.010 0.000 0.768 462 E HN 0.533 nan 8.360 nan 0.000 0.453 463 E N 0.327 120.439 120.200 -0.147 0.000 2.107 463 E HA -0.196 4.154 4.350 0.000 0.000 0.191 463 E C 1.970 178.424 176.600 -0.243 0.000 0.982 463 E CA 0.953 57.244 56.400 -0.181 0.000 0.809 463 E CB 0.006 29.583 29.700 -0.206 0.000 0.756 463 E HN 0.138 nan 8.360 nan 0.000 0.459 464 E N 2.025 121.989 120.200 -0.393 0.000 2.017 464 E HA -0.225 4.125 4.350 0.000 0.000 0.193 464 E C 1.883 178.392 176.600 -0.152 0.000 0.997 464 E CA 1.425 57.592 56.400 -0.388 0.000 0.804 464 E CB -0.361 28.931 29.700 -0.679 0.000 0.757 464 E HN 0.116 nan 8.360 nan 0.000 0.448 465 N N 0.531 119.193 118.700 -0.064 0.000 2.205 465 N HA -0.180 4.560 4.740 0.000 0.000 0.186 465 N C 0.104 175.595 175.510 -0.031 0.000 1.015 465 N CA 1.521 54.572 53.050 0.002 0.000 0.862 465 N CB -0.297 38.217 38.487 0.045 0.000 0.986 465 N HN 0.105 nan 8.380 nan 0.000 0.429 466 D N -0.024 120.342 120.400 -0.057 0.000 2.690 466 D HA 0.120 4.760 4.640 0.000 0.000 0.236 466 D C 0.345 176.597 176.300 -0.081 0.000 1.218 466 D CA -0.101 53.864 54.000 -0.058 0.000 0.829 466 D CB -0.044 40.726 40.800 -0.050 0.000 1.009 466 D HN 0.222 nan 8.370 nan 0.000 0.482 467 I N 0.580 121.092 120.570 -0.097 0.000 3.891 467 I HA 0.026 4.196 4.170 0.000 0.000 0.331 467 I C 0.127 176.176 176.117 -0.112 0.000 1.406 467 I CA -0.093 61.132 61.300 -0.125 0.000 1.139 467 I CB -0.435 37.458 38.000 -0.178 0.000 1.056 467 I HN -0.112 nan 8.210 nan 0.000 0.399 468 S N 1.306 116.957 115.700 -0.082 0.000 2.808 468 S HA 0.180 4.650 4.470 0.000 0.000 0.342 468 S C 0.505 175.051 174.600 -0.090 0.000 1.154 468 S CA 0.346 58.502 58.200 -0.073 0.000 1.476 468 S CB -0.936 62.233 63.200 -0.050 0.000 1.290 468 S HN 0.601 nan 8.310 nan 0.000 0.582 469 S N 2.120 117.747 115.700 -0.122 0.000 3.040 469 S HA 0.289 4.759 4.470 0.000 0.000 0.135 469 S C -0.382 174.064 174.600 -0.257 0.000 0.857 469 S CA -1.116 56.992 58.200 -0.153 0.000 0.850 469 S CB -0.734 62.386 63.200 -0.135 0.000 1.514 469 S HN 0.919 nan 8.310 nan 0.000 0.622 470 R N 0.499 120.853 120.500 -0.244 0.000 2.168 470 R HA -0.109 4.231 4.340 0.000 0.000 0.364 470 R C 0.265 176.432 176.300 -0.222 0.000 1.103 470 R CA 0.716 56.599 56.100 -0.362 0.000 0.832 470 R CB -2.360 27.397 30.300 -0.905 0.000 2.561 470 R HN 0.989 nan 8.270 nan 0.000 0.484 471 S N -0.321 115.362 115.700 -0.029 0.000 2.679 471 S HA 0.174 4.644 4.470 0.000 0.000 0.233 471 S C 1.296 175.994 174.600 0.163 0.000 0.951 471 S CA -0.133 58.070 58.200 0.006 0.000 0.973 471 S CB 0.994 64.193 63.200 -0.003 0.000 0.778 471 S HN 0.706 nan 8.310 nan 0.000 0.477 472 G N 2.352 111.363 108.800 0.352 0.000 2.751 472 G HA2 0.006 3.966 3.960 0.000 0.000 0.142 472 G HA3 0.006 3.966 3.960 0.000 0.000 0.142 472 G C 0.507 175.508 174.900 0.167 0.000 1.783 472 G CA -0.375 44.857 45.100 0.219 0.000 1.018 472 G HN 0.497 nan 8.290 nan 0.000 0.474 473 N N 0.149 118.821 118.700 -0.047 0.000 2.758 473 N HA 0.093 4.833 4.740 0.000 0.000 0.293 473 N C 0.662 176.097 175.510 -0.125 0.000 1.273 473 N CA -0.192 52.873 53.050 0.025 0.000 1.022 473 N CB -0.251 38.215 38.487 -0.034 0.000 1.334 473 N HN 0.466 nan 8.380 nan 0.000 0.519 474 H N 0.120 119.196 119.070 0.011 0.000 2.279 474 H HA 0.201 4.757 4.556 0.000 0.000 0.327 474 H C 0.161 175.435 175.328 -0.091 0.000 1.122 474 H CA 0.459 56.472 56.048 -0.058 0.000 1.618 474 H CB 0.641 30.343 29.762 -0.101 0.000 1.495 474 H HN 0.136 nan 8.280 nan 0.000 0.592 475 K N 0.159 120.492 120.400 -0.111 0.000 2.523 475 K HA 0.333 4.653 4.320 0.000 0.000 0.257 475 K C -1.658 174.675 176.600 -0.445 0.000 0.932 475 K CA -0.349 55.847 56.287 -0.151 0.000 0.812 475 K CB 2.170 34.622 32.500 -0.080 0.000 1.326 475 K HN 0.256 nan 8.250 nan 0.000 0.433 476 H N -0.200 118.841 119.070 -0.049 0.000 2.941 476 H HA 0.539 5.095 4.556 0.000 0.000 0.344 476 H C -0.583 174.637 175.328 -0.179 0.000 1.235 476 H CA -0.415 55.561 56.048 -0.120 0.000 1.149 476 H CB 1.661 31.372 29.762 -0.085 0.000 1.885 476 H HN 0.734 nan 8.280 nan 0.000 0.558 477 A N 0.459 123.132 122.820 -0.245 0.000 2.366 477 A HA 0.250 4.570 4.320 0.000 0.000 0.250 477 A C -0.154 177.395 177.584 -0.058 0.000 1.099 477 A CA 0.044 51.861 52.037 -0.367 0.000 0.794 477 A CB -0.163 18.222 19.000 -1.025 0.000 1.056 477 A HN 0.826 nan 8.150 nan 0.000 0.499 478 N N 0.389 119.111 118.700 0.036 0.000 2.571 478 N HA 0.253 4.994 4.740 0.000 0.000 0.286 478 N C 0.167 175.750 175.510 0.122 0.000 1.138 478 N CA -0.508 52.612 53.050 0.117 0.000 0.859 478 N CB 1.613 40.132 38.487 0.052 0.000 1.414 478 N HN 0.370 nan 8.380 nan 0.000 0.529 479 V N 3.775 123.775 119.914 0.143 0.000 2.568 479 V HA -0.101 4.019 4.120 0.000 0.000 0.253 479 V C 1.928 178.049 176.094 0.046 0.000 1.072 479 V CA 2.679 65.030 62.300 0.086 0.000 1.084 479 V CB -0.506 31.321 31.823 0.007 0.000 0.676 479 V HN 0.833 nan 8.190 nan 0.000 0.469 480 G N -1.053 107.765 108.800 0.029 0.000 2.509 480 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 480 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 480 G C 1.375 176.287 174.900 0.019 0.000 1.124 480 G CA 0.939 46.049 45.100 0.017 0.000 0.776 480 G HN 0.550 nan 8.290 nan 0.000 0.547 481 L N -0.693 120.546 121.223 0.026 0.000 2.467 481 L HA 0.325 4.665 4.340 0.000 0.000 0.213 481 L C 2.566 179.448 176.870 0.020 0.000 1.053 481 L CA -0.017 54.833 54.840 0.017 0.000 0.847 481 L CB -0.061 42.005 42.059 0.013 0.000 1.075 481 L HN 0.101 nan 8.230 nan 0.000 0.479 482 I N 0.465 121.059 120.570 0.039 0.000 2.179 482 I HA -0.303 3.867 4.170 0.000 0.000 0.242 482 I C 2.407 178.560 176.117 0.059 0.000 1.088 482 I CA 1.630 62.962 61.300 0.053 0.000 1.357 482 I CB -0.146 37.904 38.000 0.084 0.000 1.051 482 I HN 0.153 nan 8.210 nan 0.000 0.409 483 I N 0.758 121.364 120.570 0.061 0.000 2.127 483 I HA -0.208 3.962 4.170 0.000 0.000 0.241 483 I C -0.378 175.732 176.117 -0.012 0.000 1.075 483 I CA 1.722 63.062 61.300 0.067 0.000 1.334 483 I CB -1.716 36.322 38.000 0.063 0.000 1.040 483 I HN 0.146 nan 8.210 nan 0.000 0.405 484 P HA -0.176 nan 4.420 nan 0.000 0.216 484 P C 1.374 178.619 177.300 -0.091 0.000 1.150 484 P CA 1.303 64.342 63.100 -0.102 0.000 0.837 484 P CB -0.050 31.615 31.700 -0.058 0.000 0.786 485 K N -0.769 119.611 120.400 -0.032 0.000 2.063 485 K HA -0.064 4.256 4.320 0.000 0.000 0.208 485 K C 2.038 178.638 176.600 -0.000 0.000 1.048 485 K CA 1.525 57.804 56.287 -0.012 0.000 0.928 485 K CB -0.883 31.625 32.500 0.012 0.000 0.713 485 K HN 0.308 nan 8.250 nan 0.000 0.442 486 M N 0.509 120.129 119.600 0.032 0.000 2.175 486 M HA -0.122 4.359 4.480 0.000 0.000 0.264 486 M C 1.947 178.259 176.300 0.020 0.000 1.063 486 M CA 1.538 56.904 55.300 0.110 0.000 1.119 486 M CB -0.208 32.548 32.600 0.261 0.000 1.377 486 M HN 0.035 nan 8.290 nan 0.000 0.415 487 K N -0.234 120.024 120.400 -0.237 0.000 2.137 487 K HA -0.081 4.239 4.320 0.000 0.000 0.202 487 K C 2.000 178.406 176.600 -0.323 0.000 1.052 487 K CA 0.727 56.645 56.287 -0.614 0.000 0.961 487 K CB -0.081 31.657 32.500 -1.271 0.000 0.741 487 K HN 0.078 nan 8.250 nan 0.000 0.452 488 Q N 1.612 121.289 119.800 -0.205 0.000 2.248 488 Q HA -0.153 4.187 4.340 0.000 0.000 0.208 488 Q C 1.335 177.314 176.000 -0.035 0.000 0.984 488 Q CA 1.641 57.383 55.803 -0.102 0.000 0.875 488 Q CB 0.024 28.721 28.738 -0.068 0.000 0.910 488 Q HN 0.223 nan 8.270 nan 0.000 0.433 489 K N -1.181 119.214 120.400 -0.009 0.000 2.155 489 K HA -0.029 4.291 4.320 0.000 0.000 0.203 489 K C 1.931 178.557 176.600 0.043 0.000 1.052 489 K CA 0.989 57.294 56.287 0.028 0.000 0.948 489 K CB 0.007 32.540 32.500 0.054 0.000 0.728 489 K HN 0.013 nan 8.250 nan 0.000 0.448 490 V N 1.907 121.857 119.914 0.059 0.000 2.231 490 V HA -0.235 3.885 4.120 0.000 0.000 0.248 490 V C 1.826 177.920 176.094 0.000 0.000 1.054 490 V CA 1.748 64.082 62.300 0.057 0.000 1.015 490 V CB -0.322 31.566 31.823 0.108 0.000 0.638 490 V HN 0.316 nan 8.190 nan 0.000 0.444 491 L N -0.862 120.357 121.223 -0.007 0.000 2.910 491 L HA 0.268 4.608 4.340 0.000 0.000 0.252 491 L C 0.423 177.294 176.870 0.001 0.000 1.195 491 L CA -0.391 54.428 54.840 -0.035 0.000 1.003 491 L CB 0.175 42.171 42.059 -0.105 0.000 1.328 491 L HN 0.086 nan 8.230 nan 0.000 0.540 492 K N 1.080 121.488 120.400 0.014 0.000 2.484 492 K HA 0.255 4.575 4.320 0.000 0.000 0.280 492 K C 1.130 177.750 176.600 0.033 0.000 1.013 492 K CA 1.310 57.608 56.287 0.018 0.000 1.029 492 K CB 0.341 32.852 32.500 0.018 0.000 0.902 492 K HN 0.281 nan 8.250 nan 0.000 0.481 493 G N 2.039 110.858 108.800 0.032 0.000 2.213 493 G HA2 -0.252 3.708 3.960 0.000 0.000 0.226 493 G HA3 -0.252 3.708 3.960 0.000 0.000 0.226 493 G C 0.035 174.975 174.900 0.066 0.000 0.992 493 G CA -0.034 45.093 45.100 0.046 0.000 0.632 493 G HN 0.655 nan 8.290 nan 0.000 0.511 494 C N 1.877 121.215 119.300 0.063 0.000 2.369 494 C HA 0.732 5.192 4.460 0.000 0.000 0.358 494 C C 0.803 175.822 174.990 0.050 0.000 1.274 494 C CA -0.504 58.566 59.018 0.086 0.000 1.935 494 C CB 0.512 28.262 27.740 0.016 0.000 2.431 494 C HN 0.427 nan 8.230 nan 0.000 0.545 495 R N 3.299 123.841 120.500 0.071 0.000 2.320 495 R HA 0.538 4.878 4.340 0.000 0.000 0.319 495 R C -1.110 175.180 176.300 -0.017 0.000 0.969 495 R CA -0.289 55.820 56.100 0.015 0.000 0.857 495 R CB 0.847 31.151 30.300 0.008 0.000 1.160 495 R HN 0.664 nan 8.270 nan 0.000 0.491 496 L N 4.140 125.313 121.223 -0.083 0.000 2.325 496 L HA 0.528 4.868 4.340 0.000 0.000 0.279 496 L C -0.528 176.155 176.870 -0.310 0.000 1.054 496 L CA -1.047 53.654 54.840 -0.232 0.000 0.804 496 L CB 1.116 42.965 42.059 -0.351 0.000 1.200 496 L HN 0.298 nan 8.230 nan 0.000 0.436 497 L N 2.768 123.743 121.223 -0.414 0.000 2.385 497 L HA 0.605 4.945 4.340 0.000 0.000 0.273 497 L C -1.113 175.492 176.870 -0.441 0.000 0.990 497 L CA 0.029 54.662 54.840 -0.346 0.000 0.821 497 L CB 1.608 43.447 42.059 -0.366 0.000 1.279 497 L HN 0.208 nan 8.230 nan 0.000 0.412 498 F N 2.521 122.432 119.950 -0.066 0.000 2.432 498 F HA 0.716 5.243 4.527 0.000 0.000 0.329 498 F C 0.510 176.298 175.800 -0.021 0.000 1.076 498 F CA -0.328 57.657 58.000 -0.026 0.000 1.018 498 F CB 2.101 41.091 39.000 -0.016 0.000 1.201 498 F HN 0.487 nan 8.300 nan 0.000 0.489 499 S N 1.083 116.896 115.700 0.189 0.000 2.750 499 S HA 0.505 4.975 4.470 0.000 0.000 0.276 499 S C 0.092 174.771 174.600 0.132 0.000 1.165 499 S CA -0.016 58.261 58.200 0.128 0.000 1.047 499 S CB 0.678 63.935 63.200 0.095 0.000 1.056 499 S HN 1.388 nan 8.310 nan 0.000 0.481 500 G N 2.797 111.663 108.800 0.110 0.000 2.160 500 G HA2 -0.222 3.738 3.960 0.000 0.000 0.251 500 G HA3 -0.222 3.738 3.960 0.000 0.000 0.251 500 G C 0.517 175.475 174.900 0.097 0.000 1.008 500 G CA 0.543 45.699 45.100 0.092 0.000 0.724 500 G HN 1.039 nan 8.290 nan 0.000 0.514 501 V N -0.336 119.648 119.914 0.116 0.000 2.911 501 V HA 0.365 4.485 4.120 0.000 0.000 0.237 501 V C 1.387 177.486 176.094 0.007 0.000 1.156 501 V CA 1.154 63.510 62.300 0.095 0.000 1.180 501 V CB 0.228 32.170 31.823 0.199 0.000 0.932 501 V HN 0.368 nan 8.190 nan 0.000 0.483 502 I N 2.161 122.712 120.570 -0.032 0.000 2.315 502 I HA 0.335 4.506 4.170 0.000 0.000 0.291 502 I C -2.263 173.841 176.117 -0.022 0.000 1.006 502 I CA -1.700 59.554 61.300 -0.077 0.000 1.265 502 I CB 0.964 38.870 38.000 -0.158 0.000 1.387 502 I HN 0.144 nan 8.210 nan 0.000 0.475 503 P HA 0.007 nan 4.420 nan 0.000 0.266 503 P C 0.767 178.067 177.300 0.000 0.000 1.193 503 P CA -0.175 62.926 63.100 0.002 0.000 0.770 503 P CB 0.845 32.547 31.700 0.002 0.000 0.836 504 L N 1.744 122.972 121.223 0.009 0.000 2.275 504 L HA -0.050 4.290 4.340 0.000 0.000 0.215 504 L C 1.955 178.828 176.870 0.006 0.000 1.119 504 L CA 1.503 56.349 54.840 0.009 0.000 0.790 504 L CB -0.583 41.485 42.059 0.015 0.000 0.919 504 L HN 0.592 nan 8.230 nan 0.000 0.443 505 G N -0.993 107.810 108.800 0.005 0.000 2.650 505 G HA2 0.033 3.993 3.960 0.000 0.000 0.214 505 G HA3 0.033 3.993 3.960 0.000 0.000 0.214 505 G C 0.464 175.365 174.900 0.001 0.000 1.136 505 G CA 0.022 45.124 45.100 0.004 0.000 0.789 505 G HN 0.152 nan 8.290 nan 0.000 0.536 506 V N 0.321 120.233 119.914 -0.004 0.000 2.630 506 V HA 0.291 4.412 4.120 0.000 0.000 0.305 506 V C -0.622 175.462 176.094 -0.017 0.000 1.046 506 V CA -1.088 61.206 62.300 -0.010 0.000 0.934 506 V CB 1.967 33.780 31.823 -0.017 0.000 1.003 506 V HN 0.139 nan 8.190 nan 0.000 0.451 507 D N 1.960 122.351 120.400 -0.015 0.000 2.350 507 D HA 0.255 4.895 4.640 0.000 0.000 0.249 507 D C 0.796 177.072 176.300 -0.040 0.000 1.119 507 D CA -0.058 53.931 54.000 -0.017 0.000 0.886 507 D CB 1.779 42.574 40.800 -0.008 0.000 1.195 507 D HN 0.202 nan 8.370 nan 0.000 0.437 508 V N 4.100 123.990 119.914 -0.041 0.000 2.223 508 V HA -0.223 3.897 4.120 0.000 0.000 0.244 508 V C 2.296 178.345 176.094 -0.076 0.000 1.045 508 V CA 1.389 63.647 62.300 -0.071 0.000 1.000 508 V CB -0.601 31.210 31.823 -0.020 0.000 0.635 508 V HN 0.657 nan 8.190 nan 0.000 0.445 509 L N 0.948 122.153 121.223 -0.031 0.000 2.450 509 L HA -0.093 4.247 4.340 0.000 0.000 0.224 509 L C 2.090 178.939 176.870 -0.035 0.000 1.149 509 L CA 1.536 56.362 54.840 -0.023 0.000 0.816 509 L CB -0.485 41.574 42.059 -0.001 0.000 0.932 509 L HN 0.576 nan 8.230 nan 0.000 0.449 510 S N -2.490 113.189 115.700 -0.034 0.000 2.559 510 S HA 0.080 4.550 4.470 0.000 0.000 0.226 510 S C 0.857 175.439 174.600 -0.030 0.000 1.000 510 S CA -0.300 57.890 58.200 -0.018 0.000 0.948 510 S CB -0.012 63.192 63.200 0.007 0.000 0.870 510 S HN 0.334 nan 8.310 nan 0.000 0.497 511 S N 1.550 117.203 115.700 -0.078 0.000 2.584 511 S HA 0.212 4.682 4.470 0.000 0.000 0.270 511 S C 0.496 175.023 174.600 -0.121 0.000 1.346 511 S CA -0.340 57.805 58.200 -0.093 0.000 1.018 511 S CB 0.450 63.547 63.200 -0.171 0.000 0.899 511 S HN 0.204 nan 8.310 nan 0.000 0.542 512 D N 0.640 121.017 120.400 -0.038 0.000 2.097 512 D HA -0.112 4.528 4.640 0.000 0.000 0.195 512 D C 1.746 177.885 176.300 -0.269 0.000 0.989 512 D CA 1.112 55.087 54.000 -0.042 0.000 0.827 512 D CB -0.333 40.645 40.800 0.298 0.000 0.966 512 D HN 0.553 nan 8.370 nan 0.000 0.456 513 I N 1.318 121.814 120.570 -0.124 0.000 2.264 513 I HA -0.226 3.944 4.170 0.000 0.000 0.248 513 I C 2.123 178.130 176.117 -0.184 0.000 1.111 513 I CA 1.088 62.339 61.300 -0.082 0.000 1.382 513 I CB -0.416 37.491 38.000 -0.155 0.000 1.060 513 I HN -0.086 nan 8.210 nan 0.000 0.418 514 A N 0.041 122.689 122.820 -0.288 0.000 1.873 514 A HA -0.210 4.110 4.320 0.000 0.000 0.215 514 A C 2.376 179.860 177.584 -0.166 0.000 1.186 514 A CA 1.763 53.701 52.037 -0.166 0.000 0.616 514 A CB -0.603 18.297 19.000 -0.167 0.000 0.823 514 A HN 0.446 nan 8.150 nan 0.000 0.442 515 K N -1.806 118.405 120.400 -0.315 0.000 2.148 515 K HA -0.176 4.144 4.320 0.000 0.000 0.204 515 K C 1.823 178.161 176.600 -0.436 0.000 1.050 515 K CA 1.314 57.371 56.287 -0.384 0.000 0.942 515 K CB -0.229 31.938 32.500 -0.555 0.000 0.724 515 K HN 0.723 nan 8.250 nan 0.000 0.446 516 W N 1.705 122.436 121.300 -0.949 0.000 2.379 516 W HA -0.096 4.564 4.660 0.000 0.000 0.307 516 W C 2.073 178.483 176.519 -0.181 0.000 1.200 516 W CA 1.520 58.426 57.345 -0.732 0.000 1.297 516 W CB -0.755 28.239 29.460 -0.777 0.000 1.140 516 W HN 0.046 nan 8.180 nan 0.000 0.507 517 A N 0.209 122.963 122.820 -0.110 0.000 1.933 517 A HA -0.195 4.125 4.320 0.000 0.000 0.218 517 A C 2.118 179.688 177.584 -0.023 0.000 1.175 517 A CA 2.079 54.026 52.037 -0.150 0.000 0.628 517 A CB -0.817 18.127 19.000 -0.093 0.000 0.814 517 A HN 0.353 nan 8.150 nan 0.000 0.444 518 M N 0.394 119.984 119.600 -0.017 0.000 2.229 518 M HA -0.119 4.361 4.480 0.000 0.000 0.264 518 M C 2.327 178.621 176.300 -0.010 0.000 1.063 518 M CA 1.550 56.843 55.300 -0.010 0.000 1.114 518 M CB -0.354 32.235 32.600 -0.019 0.000 1.387 518 M HN 0.625 nan 8.290 nan 0.000 0.420 519 S N -0.077 115.631 115.700 0.014 0.000 2.469 519 S HA -0.083 4.387 4.470 0.000 0.000 0.238 519 S C 1.097 175.522 174.600 -0.292 0.000 0.998 519 S CA 0.784 58.941 58.200 -0.073 0.000 0.957 519 S CB -0.604 62.612 63.200 0.026 0.000 0.764 519 S HN 0.440 nan 8.310 nan 0.000 0.514 520 F N 1.674 121.533 119.950 -0.151 0.000 2.684 520 F HA 0.489 5.016 4.527 0.000 0.000 0.298 520 F C 1.735 177.432 175.800 -0.170 0.000 1.120 520 F CA -0.131 57.733 58.000 -0.226 0.000 1.332 520 F CB 0.437 39.235 39.000 -0.338 0.000 0.986 520 F HN 0.348 nan 8.300 nan 0.000 0.524 521 G N 0.301 109.086 108.800 -0.025 0.000 2.176 521 G HA2 -0.171 3.789 3.960 0.000 0.000 0.253 521 G HA3 -0.171 3.789 3.960 0.000 0.000 0.253 521 G C 0.406 175.300 174.900 -0.009 0.000 0.979 521 G CA -0.069 45.019 45.100 -0.020 0.000 0.641 521 G HN 0.649 nan 8.290 nan 0.000 0.530 522 A N -0.219 122.593 122.820 -0.013 0.000 2.322 522 A HA 0.717 5.037 4.320 0.000 0.000 0.269 522 A C 0.324 177.904 177.584 -0.006 0.000 1.094 522 A CA 0.498 52.524 52.037 -0.019 0.000 0.807 522 A CB 0.702 19.672 19.000 -0.050 0.000 1.047 522 A HN 0.661 nan 8.150 nan 0.000 0.487 523 E N 0.657 120.856 120.200 -0.002 0.000 2.191 523 E HA 0.555 4.905 4.350 0.000 0.000 0.274 523 E C -1.629 174.976 176.600 0.008 0.000 0.948 523 E CA -0.541 55.861 56.400 0.004 0.000 0.802 523 E CB 1.461 31.164 29.700 0.004 0.000 1.137 523 E HN 0.332 nan 8.360 nan 0.000 0.397 524 V N 5.583 125.514 119.914 0.027 0.000 2.376 524 V HA 0.241 4.361 4.120 0.000 0.000 0.287 524 V C 0.014 176.129 176.094 0.035 0.000 1.015 524 V CA -0.694 61.641 62.300 0.059 0.000 0.834 524 V CB 1.091 33.006 31.823 0.153 0.000 1.001 524 V HN 0.581 nan 8.190 nan 0.000 0.428 525 V N 4.181 124.092 119.914 -0.005 0.000 2.973 525 V HA 0.571 4.691 4.120 0.000 0.000 0.314 525 V C 0.582 176.658 176.094 -0.031 0.000 1.066 525 V CA -0.494 61.789 62.300 -0.027 0.000 1.021 525 V CB 1.861 33.647 31.823 -0.062 0.000 1.076 525 V HN 0.633 nan 8.190 nan 0.000 0.462 526 L N 0.487 121.687 121.223 -0.039 0.000 2.609 526 L HA 0.397 4.737 4.340 0.000 0.000 0.230 526 L C 0.210 177.025 176.870 -0.092 0.000 1.087 526 L CA 0.298 55.116 54.840 -0.036 0.000 0.874 526 L CB -0.116 41.939 42.059 -0.006 0.000 1.114 526 L HN 1.007 nan 8.230 nan 0.000 0.488 527 D N -2.706 117.617 120.400 -0.129 0.000 2.812 527 D HA 0.204 4.844 4.640 0.000 0.000 0.318 527 D C 0.085 176.242 176.300 -0.238 0.000 1.234 527 D CA -0.679 53.223 54.000 -0.163 0.000 0.989 527 D CB 0.176 40.972 40.800 -0.006 0.000 1.442 527 D HN -0.221 nan 8.370 nan 0.000 0.537 528 F N 0.131 120.079 119.950 -0.004 0.000 2.797 528 F HA 0.071 4.598 4.527 0.000 0.000 0.302 528 F C 2.507 178.301 175.800 -0.010 0.000 1.130 528 F CA 0.503 58.496 58.000 -0.012 0.000 1.387 528 F CB -0.217 38.772 39.000 -0.018 0.000 1.107 528 F HN 0.393 nan 8.300 nan 0.000 0.577 529 S N -0.091 115.688 115.700 0.131 0.000 2.390 529 S HA -0.217 4.253 4.470 0.000 0.000 0.234 529 S C 0.885 175.523 174.600 0.064 0.000 1.063 529 S CA 1.427 59.674 58.200 0.080 0.000 1.108 529 S CB -1.187 62.040 63.200 0.046 0.000 0.975 529 S HN 0.031 nan 8.310 nan 0.000 0.442 530 V N 4.637 124.578 119.914 0.045 0.000 2.275 530 V HA 0.378 4.498 4.120 0.000 0.000 0.272 530 V C -2.379 173.739 176.094 0.039 0.000 1.028 530 V CA -2.239 60.080 62.300 0.032 0.000 0.810 530 V CB 0.773 32.604 31.823 0.013 0.000 1.043 530 V HN 0.339 nan 8.190 nan 0.000 0.453 531 P HA 0.036 nan 4.420 nan 0.000 0.255 531 P C -2.447 174.877 177.300 0.039 0.000 1.161 531 P CA -0.341 62.816 63.100 0.095 0.000 0.768 531 P CB 0.040 31.784 31.700 0.074 0.000 0.746 532 P HA 0.053 nan 4.420 nan 0.000 0.277 532 P C 1.092 178.379 177.300 -0.022 0.000 1.240 532 P CA -0.150 62.933 63.100 -0.029 0.000 0.798 532 P CB 0.723 32.357 31.700 -0.109 0.000 0.979 533 T N -1.330 113.220 114.554 -0.006 0.000 2.942 533 T HA -0.007 4.343 4.350 0.000 0.000 0.265 533 T C 0.303 174.807 174.700 -0.328 0.000 1.062 533 T CA 1.014 63.057 62.100 -0.095 0.000 1.139 533 T CB -0.632 68.264 68.868 0.048 0.000 0.883 533 T HN 0.518 nan 8.240 nan 0.000 0.468 534 H N -0.271 118.696 119.070 -0.172 0.000 2.717 534 H HA 0.705 5.261 4.556 0.000 0.000 0.366 534 H C -1.498 173.693 175.328 -0.228 0.000 1.132 534 H CA -1.203 54.695 56.048 -0.249 0.000 1.180 534 H CB 1.665 31.198 29.762 -0.382 0.000 1.678 534 H HN 0.116 nan 8.280 nan 0.000 0.537 535 L N 3.434 124.608 121.223 -0.081 0.000 2.294 535 L HA 0.410 4.750 4.340 0.000 0.000 0.283 535 L C -1.291 175.523 176.870 -0.092 0.000 1.015 535 L CA -0.593 54.187 54.840 -0.100 0.000 0.831 535 L CB 0.507 42.561 42.059 -0.008 0.000 1.217 535 L HN 0.526 nan 8.230 nan 0.000 0.420 536 I N 5.377 125.835 120.570 -0.187 0.000 2.322 536 I HA 0.473 4.643 4.170 0.000 0.000 0.292 536 I C 0.552 176.698 176.117 0.047 0.000 1.060 536 I CA -0.181 61.074 61.300 -0.076 0.000 1.309 536 I CB 0.181 38.065 38.000 -0.192 0.000 1.415 536 I HN 0.728 nan 8.210 nan 0.000 0.492 537 A N 5.303 128.175 122.820 0.087 0.000 2.355 537 A HA 0.844 5.164 4.320 0.000 0.000 0.324 537 A C 0.136 177.792 177.584 0.120 0.000 1.117 537 A CA -0.645 51.459 52.037 0.112 0.000 0.785 537 A CB 1.474 20.543 19.000 0.115 0.000 1.254 537 A HN 0.744 nan 8.150 nan 0.000 0.453 538 A N 1.815 124.704 122.820 0.116 0.000 3.245 538 A HA 0.501 4.821 4.320 0.000 0.000 0.282 538 A C 0.395 178.032 177.584 0.088 0.000 1.417 538 A CA -0.522 51.577 52.037 0.103 0.000 1.149 538 A CB -1.097 17.962 19.000 0.098 0.000 1.155 538 A HN 0.895 nan 8.150 nan 0.000 0.602 539 K N -0.011 120.440 120.400 0.085 0.000 3.356 539 K HA -0.187 4.133 4.320 0.000 0.000 0.270 539 K C -0.816 175.830 176.600 0.076 0.000 0.901 539 K CA 1.025 57.355 56.287 0.071 0.000 0.688 539 K CB -1.428 31.104 32.500 0.054 0.000 1.460 539 K HN 0.697 nan 8.250 nan 0.000 0.458 540 I N 0.422 121.048 120.570 0.094 0.000 2.586 540 I HA 0.112 4.282 4.170 0.000 0.000 0.288 540 I C 0.043 176.223 176.117 0.105 0.000 1.147 540 I CA -0.932 60.420 61.300 0.088 0.000 1.047 540 I CB 1.848 39.892 38.000 0.074 0.000 1.244 540 I HN -0.028 nan 8.210 nan 0.000 0.429 541 R N 4.480 125.042 120.500 0.103 0.000 2.853 541 R HA 0.142 4.482 4.340 0.000 0.000 0.238 541 R C 0.229 176.563 176.300 0.058 0.000 1.538 541 R CA 0.083 56.239 56.100 0.094 0.000 1.166 541 R CB -0.394 29.956 30.300 0.084 0.000 1.201 541 R HN 0.719 nan 8.270 nan 0.000 0.606 542 T N -1.594 112.998 114.554 0.063 0.000 2.862 542 T HA 0.207 4.557 4.350 0.000 0.000 0.276 542 T C 0.916 175.641 174.700 0.041 0.000 0.974 542 T CA -0.819 61.313 62.100 0.055 0.000 0.966 542 T CB 1.054 69.965 68.868 0.071 0.000 1.072 542 T HN 0.298 nan 8.240 nan 0.000 0.538 543 E N 0.215 120.442 120.200 0.045 0.000 2.204 543 E HA -0.058 4.292 4.350 0.000 0.000 0.194 543 E C 1.947 178.590 176.600 0.070 0.000 0.989 543 E CA 0.970 57.391 56.400 0.035 0.000 0.824 543 E CB -0.130 29.593 29.700 0.039 0.000 0.756 543 E HN 0.658 nan 8.360 nan 0.000 0.477 544 K N 0.230 120.711 120.400 0.136 0.000 2.057 544 K HA -0.052 4.268 4.320 0.000 0.000 0.206 544 K C 2.223 178.956 176.600 0.222 0.000 1.050 544 K CA 0.920 57.373 56.287 0.278 0.000 0.935 544 K CB -0.032 32.592 32.500 0.207 0.000 0.715 544 K HN -0.063 nan 8.250 nan 0.000 0.439 545 V N 2.102 122.080 119.914 0.108 0.000 2.261 545 V HA -0.278 3.842 4.120 0.000 0.000 0.246 545 V C 2.393 178.433 176.094 -0.091 0.000 1.047 545 V CA 1.708 64.032 62.300 0.041 0.000 1.015 545 V CB -0.421 31.435 31.823 0.054 0.000 0.642 545 V HN 0.340 nan 8.190 nan 0.000 0.446 546 K N 0.297 120.633 120.400 -0.107 0.000 2.032 546 K HA -0.307 4.013 4.320 0.000 0.000 0.209 546 K C 2.263 178.754 176.600 -0.182 0.000 1.048 546 K CA 2.191 58.375 56.287 -0.171 0.000 0.927 546 K CB -0.147 32.284 32.500 -0.115 0.000 0.712 546 K HN 0.306 nan 8.250 nan 0.000 0.441 547 K N 0.690 120.985 120.400 -0.175 0.000 1.991 547 K HA -0.116 4.204 4.320 0.000 0.000 0.212 547 K C 1.842 178.213 176.600 -0.382 0.000 1.049 547 K CA 1.865 57.941 56.287 -0.351 0.000 0.932 547 K CB -0.646 31.508 32.500 -0.577 0.000 0.717 547 K HN 0.227 nan 8.250 nan 0.000 0.441 548 A N 0.133 122.830 122.820 -0.206 0.000 1.908 548 A HA -0.130 4.190 4.320 0.000 0.000 0.218 548 A C 2.371 179.894 177.584 -0.101 0.000 1.181 548 A CA 1.996 54.004 52.037 -0.048 0.000 0.627 548 A CB -0.879 18.226 19.000 0.175 0.000 0.818 548 A HN 0.167 nan 8.150 nan 0.000 0.445 549 V N 0.966 120.790 119.914 -0.151 0.000 2.407 549 V HA -0.240 3.880 4.120 0.000 0.000 0.248 549 V C 2.946 178.947 176.094 -0.154 0.000 1.055 549 V CA 2.335 64.524 62.300 -0.185 0.000 1.049 549 V CB -0.842 30.753 31.823 -0.379 0.000 0.662 549 V HN 0.838 nan 8.190 nan 0.000 0.455 550 S N -0.668 114.928 115.700 -0.172 0.000 2.453 550 S HA -0.099 4.371 4.470 0.000 0.000 0.231 550 S C 1.784 176.306 174.600 -0.129 0.000 1.005 550 S CA 1.238 59.350 58.200 -0.146 0.000 0.949 550 S CB -0.425 62.680 63.200 -0.158 0.000 0.774 550 S HN 0.562 nan 8.310 nan 0.000 0.510 551 M N 0.724 120.239 119.600 -0.140 0.000 2.558 551 M HA 0.225 4.706 4.480 0.000 0.000 0.255 551 M C 2.040 178.294 176.300 -0.077 0.000 1.113 551 M CA 0.613 55.846 55.300 -0.112 0.000 1.097 551 M CB -0.453 32.073 32.600 -0.123 0.000 1.426 551 M HN 0.580 nan 8.290 nan 0.000 0.488 552 G N 2.142 110.898 108.800 -0.073 0.000 2.300 552 G HA2 -0.381 3.579 3.960 0.000 0.000 0.267 552 G HA3 -0.381 3.579 3.960 0.000 0.000 0.267 552 G C 0.567 175.434 174.900 -0.054 0.000 0.980 552 G CA 1.458 46.525 45.100 -0.056 0.000 0.635 552 G HN 0.778 nan 8.290 nan 0.000 0.552 553 N N -0.653 118.013 118.700 -0.057 0.000 2.230 553 N HA 0.411 5.151 4.740 0.000 0.000 0.202 553 N C 0.486 175.943 175.510 -0.088 0.000 1.119 553 N CA -0.412 52.599 53.050 -0.065 0.000 0.851 553 N CB 0.384 38.840 38.487 -0.051 0.000 0.990 553 N HN 0.404 nan 8.380 nan 0.000 0.497 554 I N 1.104 121.626 120.570 -0.079 0.000 2.377 554 I HA 0.233 4.403 4.170 0.000 0.000 0.293 554 I C -0.437 175.594 176.117 -0.143 0.000 0.987 554 I CA -1.056 60.182 61.300 -0.103 0.000 1.185 554 I CB 1.637 39.633 38.000 -0.006 0.000 1.341 554 I HN -0.110 nan 8.210 nan 0.000 0.455 555 K N 5.079 125.310 120.400 -0.282 0.000 2.316 555 K HA 0.303 4.623 4.320 0.000 0.000 0.289 555 K C -0.813 175.673 176.600 -0.190 0.000 1.070 555 K CA -0.146 55.966 56.287 -0.292 0.000 0.928 555 K CB 0.889 33.066 32.500 -0.538 0.000 1.039 555 K HN 0.295 nan 8.250 nan 0.000 0.480 556 V N 5.469 125.344 119.914 -0.065 0.000 2.334 556 V HA 0.265 4.385 4.120 0.000 0.000 0.267 556 V C -0.151 175.939 176.094 -0.007 0.000 1.040 556 V CA -0.755 61.556 62.300 0.018 0.000 0.866 556 V CB 0.421 32.351 31.823 0.178 0.000 1.019 556 V HN 0.530 nan 8.190 nan 0.000 0.468 557 V N 2.459 122.353 119.914 -0.035 0.000 2.960 557 V HA 0.690 4.810 4.120 0.000 0.000 0.315 557 V C -0.177 175.976 176.094 0.098 0.000 1.087 557 V CA -1.414 60.891 62.300 0.008 0.000 0.982 557 V CB 1.843 33.593 31.823 -0.121 0.000 1.039 557 V HN 0.649 nan 8.190 nan 0.000 0.437 558 K N 0.873 121.376 120.400 0.171 0.000 2.180 558 K HA 0.312 4.632 4.320 0.000 0.000 0.251 558 K C 0.771 177.487 176.600 0.192 0.000 1.014 558 K CA -0.284 56.109 56.287 0.177 0.000 0.913 558 K CB 0.659 33.280 32.500 0.201 0.000 1.008 558 K HN 0.682 nan 8.250 nan 0.000 0.490 559 L N 2.282 123.601 121.223 0.160 0.000 2.127 559 L HA -0.235 4.105 4.340 0.000 0.000 0.211 559 L C 1.345 178.261 176.870 0.077 0.000 1.089 559 L CA 1.853 56.778 54.840 0.142 0.000 0.757 559 L CB -0.597 41.545 42.059 0.138 0.000 0.899 559 L HN 0.603 nan 8.230 nan 0.000 0.434 560 N N -0.951 117.812 118.700 0.106 0.000 2.137 560 N HA -0.298 4.443 4.740 0.000 0.000 0.190 560 N C 1.620 176.994 175.510 -0.226 0.000 1.017 560 N CA 1.909 54.994 53.050 0.058 0.000 0.859 560 N CB -0.624 38.021 38.487 0.263 0.000 1.002 560 N HN 0.644 nan 8.380 nan 0.000 0.428 561 W N 2.149 123.145 121.300 -0.508 0.000 2.335 561 W HA -0.164 4.496 4.660 0.000 0.000 0.311 561 W C 2.206 178.367 176.519 -0.596 0.000 1.213 561 W CA 0.922 57.668 57.345 -0.998 0.000 1.274 561 W CB -0.623 28.481 29.460 -0.594 0.000 1.148 561 W HN 0.022 nan 8.180 nan 0.000 0.498 562 L N 1.181 122.058 121.223 -0.576 0.000 2.044 562 L HA -0.095 4.245 4.340 0.000 0.000 0.205 562 L C 2.796 179.184 176.870 -0.804 0.000 1.075 562 L CA 3.105 57.445 54.840 -0.834 0.000 0.747 562 L CB -1.524 40.333 42.059 -0.338 0.000 0.903 562 L HN 0.231 nan 8.230 nan 0.000 0.435 563 T N -3.823 110.414 114.554 -0.529 0.000 2.821 563 T HA -0.155 4.196 4.350 0.000 0.000 0.267 563 T C 1.696 176.157 174.700 -0.399 0.000 1.046 563 T CA 1.441 63.243 62.100 -0.496 0.000 1.139 563 T CB -0.503 68.298 68.868 -0.113 0.000 0.871 563 T HN 0.477 nan 8.240 nan 0.000 0.454 564 E N 0.971 120.949 120.200 -0.370 0.000 2.107 564 E HA -0.015 4.335 4.350 0.000 0.000 0.191 564 E C 2.603 178.971 176.600 -0.387 0.000 0.982 564 E CA 1.023 57.262 56.400 -0.269 0.000 0.809 564 E CB -0.085 29.510 29.700 -0.175 0.000 0.756 564 E HN 0.483 nan 8.360 nan 0.000 0.459 565 S N 1.023 116.322 115.700 -0.669 0.000 2.356 565 S HA -0.107 4.364 4.470 0.000 0.000 0.223 565 S C 2.015 176.228 174.600 -0.644 0.000 1.032 565 S CA 0.809 58.594 58.200 -0.692 0.000 1.005 565 S CB -0.167 62.375 63.200 -1.097 0.000 0.867 565 S HN 0.182 nan 8.310 nan 0.000 0.449 566 L N 1.122 121.828 121.223 -0.862 0.000 2.083 566 L HA -0.093 4.247 4.340 0.000 0.000 0.209 566 L C 2.469 179.008 176.870 -0.552 0.000 1.083 566 L CA 0.944 55.121 54.840 -1.106 0.000 0.752 566 L CB -0.580 40.498 42.059 -1.634 0.000 0.899 566 L HN 0.261 nan 8.230 nan 0.000 0.433 567 S N -0.806 114.770 115.700 -0.208 0.000 2.402 567 S HA -0.178 4.292 4.470 0.000 0.000 0.229 567 S C 1.766 176.465 174.600 0.165 0.000 1.021 567 S CA 1.051 59.322 58.200 0.118 0.000 0.974 567 S CB -0.108 63.158 63.200 0.111 0.000 0.800 567 S HN 0.470 nan 8.310 nan 0.000 0.484 568 Q N -1.107 118.719 119.800 0.043 0.000 2.360 568 Q HA 0.068 4.408 4.340 0.000 0.000 0.202 568 Q C -0.566 175.579 176.000 0.241 0.000 0.915 568 Q CA -0.291 55.569 55.803 0.095 0.000 0.943 568 Q CB 0.132 28.876 28.738 0.011 0.000 1.064 568 Q HN 0.514 nan 8.270 nan 0.000 0.511 569 W N 1.081 122.289 121.300 -0.154 0.000 5.271 569 W HA -0.260 4.400 4.660 0.000 0.000 0.364 569 W C 0.114 176.603 176.519 -0.050 0.000 1.342 569 W CA 0.903 58.215 57.345 -0.056 0.000 0.899 569 W CB -1.113 28.415 29.460 0.114 0.000 2.450 569 W HN -0.085 nan 8.180 nan 0.000 1.508 570 K N 0.640 121.051 120.400 0.017 0.000 2.535 570 K HA 0.282 4.602 4.320 0.000 0.000 0.251 570 K C -0.257 176.269 176.600 -0.124 0.000 0.942 570 K CA -0.945 55.341 56.287 -0.002 0.000 0.798 570 K CB 1.451 33.978 32.500 0.046 0.000 1.267 570 K HN -0.120 nan 8.250 nan 0.000 0.434 571 R N 5.595 126.045 120.500 -0.083 0.000 2.345 571 R HA 0.151 4.491 4.340 0.000 0.000 0.331 571 R C -0.286 176.028 176.300 0.024 0.000 1.067 571 R CA -0.002 56.044 56.100 -0.089 0.000 0.962 571 R CB -0.669 29.652 30.300 0.035 0.000 0.987 571 R HN 0.535 nan 8.270 nan 0.000 0.451 572 L N 6.605 127.804 121.223 -0.040 0.000 2.453 572 L HA 0.312 4.652 4.340 0.000 0.000 0.261 572 L C -1.780 175.340 176.870 0.416 0.000 1.179 572 L CA -2.104 52.820 54.840 0.139 0.000 0.813 572 L CB 0.489 42.574 42.059 0.042 0.000 1.110 572 L HN 0.376 nan 8.230 nan 0.000 0.466 573 P HA 0.044 nan 4.420 nan 0.000 0.266 573 P C -0.338 177.195 177.300 0.389 0.000 1.215 573 P CA -0.003 63.273 63.100 0.294 0.000 0.763 573 P CB 0.632 32.450 31.700 0.197 0.000 0.806 574 E N 1.151 121.477 120.200 0.210 0.000 2.204 574 E HA -0.177 4.173 4.350 0.000 0.000 0.195 574 E C 1.968 178.650 176.600 0.136 0.000 0.990 574 E CA 1.150 57.568 56.400 0.031 0.000 0.821 574 E CB -0.543 29.003 29.700 -0.257 0.000 0.750 574 E HN 0.366 nan 8.360 nan 0.000 0.477 575 S N 0.634 116.391 115.700 0.095 0.000 2.389 575 S HA -0.248 4.222 4.470 0.000 0.000 0.231 575 S C 1.300 175.900 174.600 0.001 0.000 1.052 575 S CA 1.745 59.967 58.200 0.037 0.000 1.053 575 S CB -0.294 62.923 63.200 0.027 0.000 0.886 575 S HN 0.266 nan 8.310 nan 0.000 0.456 576 D N -1.022 119.365 120.400 -0.021 0.000 2.363 576 D HA 0.008 4.648 4.640 0.000 0.000 0.220 576 D C 0.369 176.364 176.300 -0.509 0.000 0.994 576 D CA 0.749 54.565 54.000 -0.308 0.000 0.890 576 D CB 0.048 40.551 40.800 -0.494 0.000 0.906 576 D HN 0.629 nan 8.370 nan 0.000 0.530 577 Y N -0.358 119.976 120.300 0.055 0.000 2.527 577 Y HA 0.217 4.767 4.550 0.000 0.000 0.247 577 Y C 0.451 176.347 175.900 -0.007 0.000 1.138 577 Y CA -0.812 57.325 58.100 0.061 0.000 1.228 577 Y CB 0.291 38.859 38.460 0.180 0.000 1.252 577 Y HN -0.175 nan 8.280 nan 0.000 0.531 578 L N 1.183 122.447 121.223 0.067 0.000 2.490 578 L HA 0.045 4.385 4.340 0.000 0.000 0.274 578 L C 0.589 177.412 176.870 -0.078 0.000 1.201 578 L CA 0.794 55.624 54.840 -0.017 0.000 0.869 578 L CB 0.561 42.596 42.059 -0.039 0.000 1.123 578 L HN 0.295 nan 8.230 nan 0.000 0.484 579 L N 4.059 125.209 121.223 -0.123 0.000 2.609 579 L HA 0.240 4.580 4.340 0.000 0.000 0.230 579 L C -0.610 175.863 176.870 -0.662 0.000 1.064 579 L CA -0.146 54.486 54.840 -0.346 0.000 0.873 579 L CB 0.203 42.109 42.059 -0.254 0.000 1.139 579 L HN 0.500 nan 8.230 nan 0.000 0.490 580 Y N 0.000 120.286 120.300 -0.024 0.000 2.660 580 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 580 Y CA 0.000 58.081 58.100 -0.032 0.000 1.940 580 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758