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 2jlx_1_A DATA FIRST_RESID 168 DATA SEQUENCE GSAMGEPDYE VDEDIFRKKR LTIMDLHPGA GKTKRILPSI VREALKRRLR DATA SEQUENCE TLILAPTRVV AAEMEEALRG LPIRYQTPAV KSDHTGREIV DLMCHATFTT DATA SEQUENCE RLLSSTRVPN YNLIVMDEAH FTDPCSVAAR GYISTRVEMG EAAAIFMTAT DATA SEQUENCE PPGSIDPFPQ SNSPIEDIER EIPERSWNTG FDWITDYQGK TVWFVPSIKA DATA SEQUENCE GNDIANCLRK SGKRVIQLSR KTFDTEYPKT KLTDWDFVVT TDISEMGANF DATA SEQUENCE RAGRVIDPRR CLKPVILTDG PERVILAGPI PVTPASAAQR RGRIGRNPAQ DATA SEQUENCE EDDQYVFSGD PLKNDEDHAH WTEAKMLLDN IYTPEGIIPT LFGPEREKTQ DATA SEQUENCE AIDGEFRLRG EQRKTFVELM RRGDLPVWLS YKVASAGISY KDREWCFTGE DATA SEQUENCE RNNQILEENM EVEIWTREGE KKKLRPKWLD ARVYADPMAL KDFKEFASGR DATA SEQUENCE K 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 168 G HA2 0.000 nan 3.960 nan 0.000 0.244 168 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 168 G C 0.000 175.017 174.900 0.196 0.000 0.946 168 G CA 0.000 45.166 45.100 0.110 0.000 0.502 169 S N -1.142 114.644 115.700 0.145 0.000 2.685 169 S HA 0.935 5.406 4.470 0.002 0.000 0.282 169 S C 0.088 174.751 174.600 0.105 0.000 1.159 169 S CA 0.079 58.379 58.200 0.167 0.000 0.833 169 S CB 1.505 64.769 63.200 0.107 0.000 1.151 169 S HN 2.296 nan 8.310 nan 0.000 0.485 170 A N 1.227 124.107 122.820 0.100 0.000 2.239 170 A HA 0.735 5.056 4.320 0.002 0.000 0.303 170 A C 0.466 178.080 177.584 0.049 0.000 1.114 170 A CA -0.931 51.145 52.037 0.065 0.000 0.871 170 A CB 0.032 19.068 19.000 0.061 0.000 1.201 170 A HN 0.824 nan 8.150 nan 0.000 0.506 171 M N 0.121 119.744 119.600 0.039 0.000 2.250 171 M HA 0.219 4.700 4.480 0.002 0.000 0.337 171 M C 1.525 177.841 176.300 0.027 0.000 1.161 171 M CA 1.910 57.229 55.300 0.031 0.000 1.088 171 M CB -0.533 32.086 32.600 0.031 0.000 1.639 171 M HN 1.542 nan 8.290 nan 0.000 0.447 172 G N 2.709 111.521 108.800 0.019 0.000 2.579 172 G HA2 -0.241 3.720 3.960 0.002 0.000 0.222 172 G HA3 -0.241 3.720 3.960 0.002 0.000 0.222 172 G C 0.007 174.909 174.900 0.003 0.000 1.201 172 G CA 0.334 45.442 45.100 0.013 0.000 0.710 172 G HN 0.811 nan 8.290 nan 0.000 0.516 173 E N 2.301 122.504 120.200 0.005 0.000 2.301 173 E HA 0.597 4.948 4.350 0.002 0.000 0.275 173 E C -2.792 173.779 176.600 -0.048 0.000 1.030 173 E CA -2.103 54.284 56.400 -0.022 0.000 0.852 173 E CB 1.410 31.108 29.700 -0.004 0.000 1.060 173 E HN 0.274 nan 8.360 nan 0.000 0.401 174 P HA -0.025 nan 4.420 nan 0.000 0.269 174 P C -0.604 176.604 177.300 -0.155 0.000 1.209 174 P CA -0.113 62.920 63.100 -0.111 0.000 0.776 174 P CB 0.468 32.090 31.700 -0.131 0.000 0.876 175 D N 1.209 121.575 120.400 -0.058 0.000 2.455 175 D HA -0.051 4.590 4.640 0.002 0.000 0.241 175 D C 0.506 176.797 176.300 -0.014 0.000 1.138 175 D CA 0.343 54.355 54.000 0.020 0.000 0.877 175 D CB 0.459 41.292 40.800 0.055 0.000 1.187 175 D HN 0.343 nan 8.370 nan 0.000 0.451 176 Y N 0.973 121.286 120.300 0.022 0.000 2.457 176 Y HA 0.007 4.558 4.550 0.002 0.000 0.292 176 Y C 1.028 176.944 175.900 0.027 0.000 1.125 176 Y CA 0.280 58.393 58.100 0.022 0.000 1.254 176 Y CB 0.167 38.637 38.460 0.016 0.000 1.012 176 Y HN 0.322 nan 8.280 nan 0.000 0.555 177 E N 0.502 120.808 120.200 0.176 0.000 2.134 177 E HA 0.475 4.827 4.350 0.002 0.000 0.278 177 E C -1.453 175.204 176.600 0.096 0.000 0.959 177 E CA -0.379 56.092 56.400 0.117 0.000 0.783 177 E CB 0.912 30.669 29.700 0.095 0.000 1.095 177 E HN -0.147 nan 8.360 nan 0.000 0.399 178 V N 4.409 124.388 119.914 0.109 0.000 2.487 178 V HA 0.222 4.344 4.120 0.002 0.000 0.298 178 V C -0.203 175.980 176.094 0.149 0.000 1.028 178 V CA -1.131 61.247 62.300 0.130 0.000 0.860 178 V CB 1.876 33.820 31.823 0.200 0.000 0.991 178 V HN 0.707 nan 8.190 nan 0.000 0.427 179 D N 3.467 123.923 120.400 0.094 0.000 2.520 179 D HA -0.030 4.612 4.640 0.002 0.000 0.243 179 D C 1.444 177.830 176.300 0.144 0.000 1.160 179 D CA 0.401 54.446 54.000 0.075 0.000 0.877 179 D CB 1.149 41.955 40.800 0.009 0.000 1.150 179 D HN 0.871 nan 8.370 nan 0.000 0.494 180 E N 2.648 122.942 120.200 0.156 0.000 2.110 180 E HA -0.259 4.093 4.350 0.002 0.000 0.193 180 E C 1.316 178.023 176.600 0.177 0.000 0.988 180 E CA 0.830 57.362 56.400 0.219 0.000 0.804 180 E CB -0.081 29.692 29.700 0.121 0.000 0.745 180 E HN 0.521 nan 8.360 nan 0.000 0.458 181 D N 2.071 122.512 120.400 0.067 0.000 2.172 181 D HA -0.230 4.412 4.640 0.002 0.000 0.196 181 D C 2.182 178.454 176.300 -0.047 0.000 0.999 181 D CA 2.196 56.203 54.000 0.011 0.000 0.856 181 D CB -0.176 40.618 40.800 -0.011 0.000 0.934 181 D HN 0.582 nan 8.370 nan 0.000 0.453 182 I N -3.043 117.434 120.570 -0.155 0.000 2.830 182 I HA -0.094 4.077 4.170 0.002 0.000 0.263 182 I C 1.244 177.098 176.117 -0.437 0.000 1.230 182 I CA 0.648 61.738 61.300 -0.350 0.000 1.480 182 I CB -0.592 37.108 38.000 -0.501 0.000 1.095 182 I HN -0.201 nan 8.210 nan 0.000 0.455 183 F N 1.252 121.187 119.950 -0.025 0.000 2.727 183 F HA 0.327 4.855 4.527 0.002 0.000 0.302 183 F C 1.108 176.895 175.800 -0.022 0.000 1.097 183 F CA -0.476 57.510 58.000 -0.023 0.000 1.330 183 F CB -0.245 38.746 39.000 -0.015 0.000 1.084 183 F HN -0.153 nan 8.300 nan 0.000 0.578 184 R N 2.001 122.556 120.500 0.091 0.000 2.446 184 R HA 0.055 4.396 4.340 0.002 0.000 0.314 184 R C 0.204 176.514 176.300 0.017 0.000 1.003 184 R CA 0.076 56.206 56.100 0.049 0.000 1.018 184 R CB 0.017 30.329 30.300 0.020 0.000 0.945 184 R HN 0.073 nan 8.270 nan 0.000 0.419 185 K N 3.276 123.692 120.400 0.026 0.000 2.569 185 K HA -0.211 4.110 4.320 0.002 0.000 0.280 185 K C 0.308 176.901 176.600 -0.011 0.000 0.984 185 K CA 1.060 57.350 56.287 0.006 0.000 1.064 185 K CB 0.241 32.748 32.500 0.013 0.000 0.866 185 K HN 0.567 nan 8.250 nan 0.000 0.492 186 K N -0.435 119.948 120.400 -0.027 0.000 3.583 186 K HA -0.224 4.097 4.320 0.002 0.000 0.287 186 K C -0.093 176.477 176.600 -0.051 0.000 1.269 186 K CA 1.018 57.283 56.287 -0.035 0.000 0.998 186 K CB -0.721 31.766 32.500 -0.022 0.000 1.284 186 K HN 0.556 nan 8.250 nan 0.000 0.472 187 R N 1.889 122.352 120.500 -0.062 0.000 2.265 187 R HA 0.471 4.812 4.340 0.002 0.000 0.319 187 R C -0.937 175.280 176.300 -0.139 0.000 1.006 187 R CA -0.361 55.688 56.100 -0.084 0.000 0.880 187 R CB 0.792 31.046 30.300 -0.076 0.000 1.077 187 R HN 0.216 nan 8.270 nan 0.000 0.454 188 L N 4.228 125.355 121.223 -0.160 0.000 2.298 188 L HA 0.503 4.844 4.340 0.002 0.000 0.284 188 L C -1.050 175.694 176.870 -0.209 0.000 1.013 188 L CA -0.285 54.395 54.840 -0.266 0.000 0.824 188 L CB 1.937 43.797 42.059 -0.332 0.000 1.221 188 L HN 0.727 nan 8.230 nan 0.000 0.418 189 T N 6.030 120.451 114.554 -0.221 0.000 2.767 189 T HA 0.491 4.842 4.350 0.002 0.000 0.284 189 T C -0.039 174.601 174.700 -0.101 0.000 0.973 189 T CA -0.157 61.861 62.100 -0.138 0.000 0.996 189 T CB 0.964 69.748 68.868 -0.140 0.000 0.927 189 T HN 0.360 nan 8.240 nan 0.000 0.456 190 I N 3.780 124.336 120.570 -0.023 0.000 2.312 190 I HA 0.305 4.476 4.170 0.002 0.000 0.290 190 I C 0.187 176.326 176.117 0.036 0.000 1.008 190 I CA -0.335 60.999 61.300 0.056 0.000 1.226 190 I CB 0.929 39.006 38.000 0.128 0.000 1.371 190 I HN 0.451 nan 8.210 nan 0.000 0.468 191 M N 6.479 126.101 119.600 0.036 0.000 2.206 191 M HA 0.127 4.608 4.480 0.002 0.000 0.353 191 M C -0.171 176.146 176.300 0.028 0.000 1.242 191 M CA -0.432 54.877 55.300 0.014 0.000 1.179 191 M CB 0.349 32.944 32.600 -0.008 0.000 1.374 191 M HN 0.456 nan 8.290 nan 0.000 0.427 192 D N 3.884 124.301 120.400 0.028 0.000 2.722 192 D HA 0.167 4.808 4.640 0.002 0.000 0.239 192 D C -0.258 176.048 176.300 0.010 0.000 1.249 192 D CA -0.216 53.802 54.000 0.030 0.000 0.830 192 D CB -0.244 40.582 40.800 0.043 0.000 1.025 192 D HN 0.319 nan 8.370 nan 0.000 0.486 193 L N 2.100 123.312 121.223 -0.020 0.000 2.461 193 L HA 0.097 4.438 4.340 0.002 0.000 0.272 193 L C 1.624 178.443 176.870 -0.084 0.000 1.197 193 L CA -0.427 54.373 54.840 -0.066 0.000 0.836 193 L CB 0.189 42.168 42.059 -0.134 0.000 1.105 193 L HN 0.256 nan 8.230 nan 0.000 0.477 194 H N 1.151 120.218 119.070 -0.006 0.000 2.895 194 H HA 0.112 4.668 4.556 0.002 0.000 0.371 194 H C -2.475 172.845 175.328 -0.013 0.000 1.219 194 H CA -1.837 54.203 56.048 -0.015 0.000 1.431 194 H CB -0.329 29.426 29.762 -0.011 0.000 1.414 194 H HN 0.327 nan 8.280 nan 0.000 0.617 195 P HA 0.074 nan 4.420 nan 0.000 0.268 195 P C 0.914 178.287 177.300 0.121 0.000 1.204 195 P CA 1.548 64.688 63.100 0.066 0.000 0.768 195 P CB 0.557 32.287 31.700 0.050 0.000 0.842 196 G N 2.425 111.241 108.800 0.028 0.000 2.176 196 G HA2 -0.316 3.645 3.960 0.002 0.000 0.253 196 G HA3 -0.316 3.645 3.960 0.002 0.000 0.253 196 G C 1.123 176.000 174.900 -0.039 0.000 0.979 196 G CA 0.337 45.459 45.100 0.037 0.000 0.641 196 G HN 0.666 nan 8.290 nan 0.000 0.530 197 A N -0.137 122.540 122.820 -0.239 0.000 2.015 197 A HA 0.474 4.795 4.320 0.002 0.000 0.219 197 A C 2.563 180.065 177.584 -0.136 0.000 1.163 197 A CA 2.360 54.195 52.037 -0.338 0.000 0.646 197 A CB -0.412 18.245 19.000 -0.570 0.000 0.806 197 A HN 2.538 nan 8.150 nan 0.000 0.448 198 G N -1.266 107.481 108.800 -0.088 0.000 2.186 198 G HA2 -0.156 3.806 3.960 0.002 0.000 0.130 198 G HA3 -0.156 3.806 3.960 0.002 0.000 0.130 198 G C 0.604 175.477 174.900 -0.044 0.000 1.031 198 G CA 0.434 45.506 45.100 -0.046 0.000 0.697 198 G HN 0.434 nan 8.290 nan 0.000 0.494 199 K N -0.492 119.877 120.400 -0.051 0.000 2.025 199 K HA -0.026 4.295 4.320 0.002 0.000 0.207 199 K C 2.506 179.091 176.600 -0.026 0.000 1.049 199 K CA 1.845 58.109 56.287 -0.039 0.000 0.933 199 K CB -0.163 32.315 32.500 -0.036 0.000 0.714 199 K HN 0.306 nan 8.250 nan 0.000 0.438 200 T N 1.131 115.672 114.554 -0.021 0.000 2.851 200 T HA -0.016 4.335 4.350 0.002 0.000 0.262 200 T C 1.524 176.220 174.700 -0.008 0.000 1.043 200 T CA 1.088 63.179 62.100 -0.014 0.000 1.140 200 T CB 0.092 68.951 68.868 -0.014 0.000 0.872 200 T HN 0.158 nan 8.240 nan 0.000 0.446 201 K N -0.154 120.241 120.400 -0.008 0.000 2.358 201 K HA 0.307 4.628 4.320 0.002 0.000 0.200 201 K C 2.064 178.659 176.600 -0.008 0.000 1.030 201 K CA -0.005 56.281 56.287 -0.002 0.000 1.097 201 K CB 0.657 33.159 32.500 0.004 0.000 0.862 201 K HN 0.071 nan 8.250 nan 0.000 0.534 202 R N 0.064 120.555 120.500 -0.015 0.000 2.493 202 R HA 0.250 4.591 4.340 0.002 0.000 0.177 202 R C 1.814 178.100 176.300 -0.023 0.000 0.861 202 R CA 0.161 56.250 56.100 -0.019 0.000 1.083 202 R CB 0.218 30.508 30.300 -0.016 0.000 1.328 202 R HN -0.063 nan 8.270 nan 0.000 0.615 203 I N 1.316 121.872 120.570 -0.023 0.000 2.193 203 I HA -0.219 3.952 4.170 0.002 0.000 0.240 203 I C 2.145 178.250 176.117 -0.019 0.000 1.084 203 I CA 0.751 62.037 61.300 -0.023 0.000 1.365 203 I CB -0.168 37.814 38.000 -0.029 0.000 1.064 203 I HN 0.188 nan 8.210 nan 0.000 0.410 204 L N 1.872 123.084 121.223 -0.019 0.000 1.997 204 L HA -0.167 4.174 4.340 0.002 0.000 0.216 204 L C -0.567 176.300 176.870 -0.006 0.000 1.074 204 L CA 2.529 57.360 54.840 -0.015 0.000 0.763 204 L CB -1.781 40.270 42.059 -0.015 0.000 0.890 204 L HN 0.088 nan 8.230 nan 0.000 0.434 205 P HA -0.123 nan 4.420 nan 0.000 0.216 205 P C 1.896 179.189 177.300 -0.012 0.000 1.150 205 P CA 1.779 64.873 63.100 -0.010 0.000 0.837 205 P CB -0.060 31.628 31.700 -0.020 0.000 0.786 206 S N -0.812 114.879 115.700 -0.015 0.000 2.368 206 S HA -0.127 4.344 4.470 0.002 0.000 0.225 206 S C 1.869 176.503 174.600 0.057 0.000 1.030 206 S CA 1.096 59.295 58.200 -0.002 0.000 0.999 206 S CB -1.040 62.158 63.200 -0.004 0.000 0.844 206 S HN 0.117 nan 8.310 nan 0.000 0.459 207 I N 0.897 121.506 120.570 0.065 0.000 2.202 207 I HA -0.139 4.033 4.170 0.002 0.000 0.242 207 I C 2.179 178.394 176.117 0.163 0.000 1.091 207 I CA 0.870 62.255 61.300 0.141 0.000 1.368 207 I CB -0.502 37.518 38.000 0.033 0.000 1.058 207 I HN 0.145 nan 8.210 nan 0.000 0.410 208 V N 0.968 120.925 119.914 0.071 0.000 2.261 208 V HA -0.283 3.838 4.120 0.002 0.000 0.246 208 V C 2.578 178.690 176.094 0.029 0.000 1.047 208 V CA 1.861 64.186 62.300 0.043 0.000 1.015 208 V CB -0.827 30.999 31.823 0.004 0.000 0.642 208 V HN 0.366 nan 8.190 nan 0.000 0.446 209 R N -0.050 120.459 120.500 0.016 0.000 2.096 209 R HA -0.269 4.072 4.340 0.002 0.000 0.240 209 R C 2.372 178.664 176.300 -0.013 0.000 1.139 209 R CA 2.093 58.190 56.100 -0.004 0.000 0.952 209 R CB -0.417 29.872 30.300 -0.018 0.000 0.854 209 R HN 0.534 nan 8.270 nan 0.000 0.436 210 E N 0.743 120.951 120.200 0.012 0.000 2.106 210 E HA -0.110 4.242 4.350 0.002 0.000 0.192 210 E C 1.810 178.273 176.600 -0.228 0.000 0.984 210 E CA 1.481 57.843 56.400 -0.063 0.000 0.806 210 E CB -0.136 29.597 29.700 0.056 0.000 0.750 210 E HN 0.341 nan 8.360 nan 0.000 0.458 211 A N 0.395 123.158 122.820 -0.095 0.000 1.972 211 A HA -0.103 4.218 4.320 0.002 0.000 0.219 211 A C 2.258 179.785 177.584 -0.094 0.000 1.169 211 A CA 1.214 53.183 52.037 -0.113 0.000 0.635 211 A CB -0.640 18.440 19.000 0.133 0.000 0.810 211 A HN 0.349 nan 8.150 nan 0.000 0.446 212 L N -0.696 120.494 121.223 -0.054 0.000 2.046 212 L HA -0.195 4.146 4.340 0.002 0.000 0.208 212 L C 2.538 179.371 176.870 -0.062 0.000 1.077 212 L CA 1.635 56.450 54.840 -0.043 0.000 0.747 212 L CB -0.385 41.659 42.059 -0.025 0.000 0.896 212 L HN 0.356 nan 8.230 nan 0.000 0.432 213 K N 0.006 120.356 120.400 -0.083 0.000 2.147 213 K HA -0.139 4.183 4.320 0.002 0.000 0.205 213 K C 1.920 178.453 176.600 -0.111 0.000 1.049 213 K CA 1.131 57.366 56.287 -0.086 0.000 0.936 213 K CB -0.087 32.361 32.500 -0.087 0.000 0.722 213 K HN 0.317 nan 8.250 nan 0.000 0.446 214 R N 0.441 120.838 120.500 -0.171 0.000 2.310 214 R HA 0.150 4.491 4.340 0.002 0.000 0.202 214 R C -0.172 176.063 176.300 -0.108 0.000 0.933 214 R CA -0.140 55.853 56.100 -0.178 0.000 1.054 214 R CB 0.276 30.381 30.300 -0.326 0.000 0.985 214 R HN 0.018 nan 8.270 nan 0.000 0.489 215 R N 0.744 121.197 120.500 -0.077 0.000 3.416 215 R HA -0.173 4.168 4.340 0.002 0.000 0.263 215 R C -0.814 175.472 176.300 -0.023 0.000 1.053 215 R CA 0.630 56.706 56.100 -0.040 0.000 0.705 215 R CB -2.493 27.789 30.300 -0.030 0.000 1.124 215 R HN 0.298 nan 8.270 nan 0.000 0.444 216 L N 0.864 122.073 121.223 -0.023 0.000 2.331 216 L HA 0.279 4.620 4.340 0.002 0.000 0.278 216 L C 1.193 178.097 176.870 0.057 0.000 1.106 216 L CA -0.692 54.161 54.840 0.021 0.000 0.824 216 L CB 0.757 42.841 42.059 0.042 0.000 1.142 216 L HN -0.096 nan 8.230 nan 0.000 0.443 217 R N 2.215 122.763 120.500 0.080 0.000 2.399 217 R HA 0.167 4.508 4.340 0.002 0.000 0.324 217 R C -0.817 175.638 176.300 0.257 0.000 1.030 217 R CA 0.303 56.485 56.100 0.137 0.000 0.984 217 R CB 0.023 30.373 30.300 0.083 0.000 0.961 217 R HN 0.559 nan 8.270 nan 0.000 0.433 218 T N 5.034 119.717 114.554 0.215 0.000 2.885 218 T HA 0.490 4.841 4.350 0.002 0.000 0.285 218 T C -1.276 173.340 174.700 -0.140 0.000 1.019 218 T CA -0.660 61.483 62.100 0.071 0.000 1.010 218 T CB 1.434 70.316 68.868 0.023 0.000 1.022 218 T HN 0.384 nan 8.240 nan 0.000 0.466 219 L N 3.492 124.436 121.223 -0.466 0.000 2.376 219 L HA 0.677 5.019 4.340 0.002 0.000 0.275 219 L C -1.478 175.129 176.870 -0.439 0.000 0.987 219 L CA -0.597 53.795 54.840 -0.747 0.000 0.828 219 L CB 0.904 42.058 42.059 -1.508 0.000 1.249 219 L HN 0.635 nan 8.230 nan 0.000 0.409 220 I N 6.015 126.392 120.570 -0.322 0.000 2.377 220 I HA 0.433 4.605 4.170 0.002 0.000 0.293 220 I C -0.826 175.174 176.117 -0.195 0.000 0.987 220 I CA -0.538 60.634 61.300 -0.214 0.000 1.185 220 I CB 1.495 39.407 38.000 -0.147 0.000 1.341 220 I HN 0.448 nan 8.210 nan 0.000 0.455 221 L N 6.051 127.185 121.223 -0.148 0.000 2.356 221 L HA 0.775 5.116 4.340 0.002 0.000 0.277 221 L C -0.138 176.784 176.870 0.087 0.000 0.996 221 L CA -0.583 54.230 54.840 -0.046 0.000 0.822 221 L CB 1.856 43.833 42.059 -0.137 0.000 1.256 221 L HN 0.666 nan 8.230 nan 0.000 0.413 222 A N 4.488 127.332 122.820 0.040 0.000 2.337 222 A HA 0.765 5.086 4.320 0.002 0.000 0.329 222 A C -1.990 175.308 177.584 -0.476 0.000 1.146 222 A CA -1.556 50.393 52.037 -0.146 0.000 0.800 222 A CB 1.095 20.006 19.000 -0.149 0.000 1.220 222 A HN 0.539 nan 8.150 nan 0.000 0.472 223 P HA -0.031 nan 4.420 nan 0.000 0.217 223 P C 0.635 177.528 177.300 -0.678 0.000 1.151 223 P CA 1.860 64.227 63.100 -1.222 0.000 0.828 223 P CB 0.002 30.753 31.700 -1.582 0.000 0.788 224 T N -5.069 109.161 114.554 -0.539 0.000 2.841 224 T HA 0.440 4.791 4.350 0.002 0.000 0.296 224 T C 0.895 175.342 174.700 -0.421 0.000 1.166 224 T CA -0.913 60.933 62.100 -0.424 0.000 1.007 224 T CB 1.902 70.525 68.868 -0.408 0.000 1.253 224 T HN -0.214 nan 8.240 nan 0.000 0.511 225 R N 0.048 120.214 120.500 -0.557 0.000 2.152 225 R HA 0.010 4.351 4.340 0.002 0.000 0.232 225 R C 2.140 178.041 176.300 -0.665 0.000 1.117 225 R CA 0.956 56.613 56.100 -0.738 0.000 0.981 225 R CB -0.730 28.763 30.300 -1.346 0.000 0.870 225 R HN 0.506 nan 8.270 nan 0.000 0.451 226 V N 0.267 119.817 119.914 -0.607 0.000 2.261 226 V HA -0.238 3.883 4.120 0.002 0.000 0.246 226 V C 2.251 178.176 176.094 -0.281 0.000 1.047 226 V CA 1.769 63.783 62.300 -0.476 0.000 1.015 226 V CB -0.292 31.311 31.823 -0.366 0.000 0.642 226 V HN 0.124 nan 8.190 nan 0.000 0.446 227 V N 0.228 119.993 119.914 -0.247 0.000 2.407 227 V HA -0.237 3.884 4.120 0.002 0.000 0.248 227 V C 2.689 178.715 176.094 -0.113 0.000 1.055 227 V CA 1.848 64.047 62.300 -0.167 0.000 1.049 227 V CB -1.188 30.508 31.823 -0.212 0.000 0.662 227 V HN 0.559 nan 8.190 nan 0.000 0.455 228 A N 0.229 122.966 122.820 -0.139 0.000 1.908 228 A HA -0.176 4.145 4.320 0.002 0.000 0.218 228 A C 2.435 180.016 177.584 -0.005 0.000 1.181 228 A CA 2.265 54.268 52.037 -0.056 0.000 0.627 228 A CB -0.816 18.135 19.000 -0.082 0.000 0.818 228 A HN 0.584 nan 8.150 nan 0.000 0.445 229 A N -0.562 122.253 122.820 -0.008 0.000 1.933 229 A HA -0.129 4.192 4.320 0.002 0.000 0.218 229 A C 1.936 179.573 177.584 0.089 0.000 1.175 229 A CA 1.615 53.699 52.037 0.077 0.000 0.628 229 A CB -0.376 18.745 19.000 0.202 0.000 0.814 229 A HN 0.500 nan 8.150 nan 0.000 0.444 230 E N -0.369 119.872 120.200 0.068 0.000 2.072 230 E HA -0.149 4.202 4.350 0.002 0.000 0.191 230 E C 2.053 178.678 176.600 0.042 0.000 0.985 230 E CA 1.172 57.607 56.400 0.058 0.000 0.801 230 E CB -0.421 29.296 29.700 0.029 0.000 0.750 230 E HN 0.719 nan 8.360 nan 0.000 0.452 231 M N 0.719 120.343 119.600 0.039 0.000 2.086 231 M HA -0.160 4.321 4.480 0.002 0.000 0.261 231 M C 2.356 178.721 176.300 0.107 0.000 1.067 231 M CA 1.318 56.656 55.300 0.063 0.000 1.116 231 M CB -0.212 32.431 32.600 0.071 0.000 1.348 231 M HN -0.032 nan 8.290 nan 0.000 0.407 232 E N 1.055 121.322 120.200 0.111 0.000 2.085 232 E HA -0.243 4.108 4.350 0.002 0.000 0.194 232 E C 1.580 178.208 176.600 0.047 0.000 0.994 232 E CA 1.734 58.176 56.400 0.069 0.000 0.801 232 E CB -0.118 29.478 29.700 -0.173 0.000 0.743 232 E HN 0.575 nan 8.360 nan 0.000 0.453 233 E N -0.138 120.084 120.200 0.035 0.000 2.118 233 E HA -0.172 4.180 4.350 0.002 0.000 0.195 233 E C 1.938 178.559 176.600 0.035 0.000 0.992 233 E CA 1.288 57.706 56.400 0.031 0.000 0.804 233 E CB -0.128 29.592 29.700 0.033 0.000 0.741 233 E HN 0.350 nan 8.360 nan 0.000 0.458 234 A N 0.251 123.095 122.820 0.041 0.000 2.021 234 A HA 0.020 4.341 4.320 0.002 0.000 0.216 234 A C 1.888 179.495 177.584 0.039 0.000 1.163 234 A CA 0.580 52.636 52.037 0.032 0.000 0.676 234 A CB 0.007 19.021 19.000 0.023 0.000 0.818 234 A HN 0.120 nan 8.150 nan 0.000 0.453 235 L N -0.675 120.591 121.223 0.071 0.000 2.607 235 L HA 0.188 4.529 4.340 0.002 0.000 0.228 235 L C 1.128 178.060 176.870 0.103 0.000 1.123 235 L CA -0.329 54.561 54.840 0.084 0.000 0.890 235 L CB -0.041 42.086 42.059 0.114 0.000 1.103 235 L HN 0.289 nan 8.230 nan 0.000 0.468 236 R N 0.963 121.516 120.500 0.088 0.000 2.480 236 R HA 0.180 4.521 4.340 0.002 0.000 0.303 236 R C 1.060 177.396 176.300 0.061 0.000 0.985 236 R CA 1.249 57.395 56.100 0.078 0.000 1.051 236 R CB 0.119 30.445 30.300 0.043 0.000 0.935 236 R HN 0.296 nan 8.270 nan 0.000 0.410 237 G N 3.414 112.256 108.800 0.070 0.000 2.218 237 G HA2 -0.225 3.736 3.960 0.002 0.000 0.216 237 G HA3 -0.225 3.736 3.960 0.002 0.000 0.216 237 G C -0.115 174.814 174.900 0.048 0.000 0.994 237 G CA -0.124 45.006 45.100 0.050 0.000 0.637 237 G HN 0.491 nan 8.290 nan 0.000 0.505 238 L N 2.267 123.524 121.223 0.057 0.000 2.357 238 L HA 0.493 4.834 4.340 0.002 0.000 0.273 238 L C -1.592 175.301 176.870 0.040 0.000 1.080 238 L CA -2.147 52.715 54.840 0.037 0.000 0.803 238 L CB 1.095 43.167 42.059 0.022 0.000 1.174 238 L HN -0.068 nan 8.230 nan 0.000 0.443 239 P HA 0.206 nan 4.420 nan 0.000 0.256 239 P C -0.772 176.519 177.300 -0.015 0.000 1.688 239 P CA 0.403 63.513 63.100 0.018 0.000 1.162 239 P CB -0.230 31.478 31.700 0.014 0.000 1.870 240 I N 2.569 123.113 120.570 -0.044 0.000 2.465 240 I HA 0.363 4.534 4.170 0.002 0.000 0.291 240 I C 0.647 176.644 176.117 -0.200 0.000 1.014 240 I CA -1.292 59.887 61.300 -0.201 0.000 1.093 240 I CB 2.480 40.222 38.000 -0.430 0.000 1.267 240 I HN 0.024 nan 8.210 nan 0.000 0.431 241 R N 6.001 126.406 120.500 -0.159 0.000 2.220 241 R HA 0.266 4.607 4.340 0.002 0.000 0.340 241 R C -1.707 174.504 176.300 -0.147 0.000 1.076 241 R CA -0.046 56.021 56.100 -0.055 0.000 0.920 241 R CB -0.020 30.287 30.300 0.012 0.000 1.062 241 R HN 0.358 nan 8.270 nan 0.000 0.469 242 Y N 3.165 123.474 120.300 0.014 0.000 2.365 242 Y HA 0.145 4.696 4.550 0.003 0.000 0.340 242 Y C 0.423 176.310 175.900 -0.022 0.000 1.016 242 Y CA 0.005 58.103 58.100 -0.004 0.000 1.196 242 Y CB 1.563 40.026 38.460 0.006 0.000 1.167 242 Y HN 0.495 nan 8.280 nan 0.000 0.509 243 Q N 2.740 122.597 119.800 0.095 0.000 2.715 243 Q HA 0.218 4.559 4.340 0.002 0.000 0.399 243 Q C -0.377 175.649 176.000 0.044 0.000 1.017 243 Q CA -0.306 55.523 55.803 0.044 0.000 1.077 243 Q CB 0.918 29.668 28.738 0.019 0.000 1.350 243 Q HN 0.616 nan 8.270 nan 0.000 0.421 244 T N -0.751 113.840 114.554 0.062 0.000 3.041 244 T HA 0.279 4.630 4.350 0.002 0.000 0.321 244 T C -2.366 172.347 174.700 0.020 0.000 1.184 244 T CA -1.635 60.479 62.100 0.024 0.000 1.050 244 T CB 1.420 70.293 68.868 0.008 0.000 1.159 244 T HN -0.034 nan 8.240 nan 0.000 0.469 245 P HA 0.128 nan 4.420 nan 0.000 0.236 245 P C 0.996 178.328 177.300 0.052 0.000 1.172 245 P CA 0.320 63.435 63.100 0.024 0.000 0.759 245 P CB -0.103 31.610 31.700 0.021 0.000 0.843 246 A N -0.484 122.352 122.820 0.027 0.000 2.072 246 A HA 0.150 4.471 4.320 0.002 0.000 0.216 246 A C 1.005 178.619 177.584 0.051 0.000 1.156 246 A CA 0.685 52.788 52.037 0.110 0.000 0.701 246 A CB -0.023 18.976 19.000 -0.002 0.000 0.816 246 A HN 0.119 nan 8.150 nan 0.000 0.458 247 V N 1.611 121.503 119.914 -0.036 0.000 2.483 247 V HA 0.340 4.461 4.120 0.002 0.000 0.297 247 V C -1.083 174.956 176.094 -0.092 0.000 1.027 247 V CA -1.092 61.108 62.300 -0.167 0.000 0.855 247 V CB 1.751 33.259 31.823 -0.525 0.000 0.995 247 V HN 0.164 nan 8.190 nan 0.000 0.424 248 K N 2.852 123.208 120.400 -0.073 0.000 2.240 248 K HA 0.780 5.101 4.320 0.002 0.000 0.271 248 K C -0.596 175.999 176.600 -0.009 0.000 1.018 248 K CA -0.193 56.086 56.287 -0.012 0.000 0.874 248 K CB 1.803 34.307 32.500 0.005 0.000 1.098 248 K HN 0.667 nan 8.250 nan 0.000 0.458 249 S N 1.062 116.797 115.700 0.058 0.000 2.556 249 S HA 0.182 4.653 4.470 0.002 0.000 0.271 249 S C -1.282 173.406 174.600 0.146 0.000 1.135 249 S CA -0.849 57.411 58.200 0.101 0.000 0.858 249 S CB 1.815 65.121 63.200 0.176 0.000 1.114 249 S HN 0.457 nan 8.310 nan 0.000 0.468 250 D N 2.640 123.110 120.400 0.116 0.000 2.368 250 D HA 0.043 4.684 4.640 0.002 0.000 0.268 250 D C -0.097 176.288 176.300 0.143 0.000 1.298 250 D CA 0.573 54.631 54.000 0.097 0.000 0.938 250 D CB 0.087 40.919 40.800 0.053 0.000 1.101 250 D HN 0.636 nan 8.370 nan 0.000 0.509 251 H N -0.288 118.820 119.070 0.063 0.000 2.640 251 H HA 0.284 4.841 4.556 0.002 0.000 0.297 251 H C 0.650 176.002 175.328 0.038 0.000 1.073 251 H CA -0.673 55.409 56.048 0.056 0.000 1.305 251 H CB 1.022 30.820 29.762 0.059 0.000 1.404 251 H HN -0.023 nan 8.280 nan 0.000 0.459 252 T N 2.744 117.270 114.554 -0.046 0.000 2.995 252 T HA 0.055 4.406 4.350 0.002 0.000 0.269 252 T C 1.961 176.613 174.700 -0.081 0.000 1.091 252 T CA 0.890 62.941 62.100 -0.081 0.000 1.128 252 T CB -0.270 68.589 68.868 -0.015 0.000 0.891 252 T HN 1.050 nan 8.240 nan 0.000 0.492 253 G N 1.555 110.365 108.800 0.016 0.000 2.225 253 G HA2 -0.301 3.661 3.960 0.002 0.000 0.254 253 G HA3 -0.301 3.661 3.960 0.002 0.000 0.254 253 G C 0.860 175.798 174.900 0.063 0.000 0.988 253 G CA 0.203 45.355 45.100 0.088 0.000 0.625 253 G HN 0.507 nan 8.290 nan 0.000 0.527 254 R N 0.516 121.039 120.500 0.038 0.000 2.546 254 R HA 0.327 4.668 4.340 0.002 0.000 0.320 254 R C -0.046 176.272 176.300 0.030 0.000 1.021 254 R CA -0.192 55.924 56.100 0.027 0.000 1.088 254 R CB 0.373 30.680 30.300 0.012 0.000 1.278 254 R HN 0.435 nan 8.270 nan 0.000 0.557 255 E N 0.817 121.044 120.200 0.044 0.000 2.373 255 E HA 0.034 4.385 4.350 0.002 0.000 0.267 255 E C 0.926 177.547 176.600 0.036 0.000 1.032 255 E CA 0.043 56.463 56.400 0.034 0.000 0.889 255 E CB 0.767 30.488 29.700 0.035 0.000 0.984 255 E HN 0.267 nan 8.360 nan 0.000 0.425 256 I N -1.208 119.379 120.570 0.028 0.000 4.018 256 I HA 0.220 4.391 4.170 0.002 0.000 0.337 256 I C -0.298 175.856 176.117 0.062 0.000 1.327 256 I CA -0.299 61.027 61.300 0.044 0.000 1.100 256 I CB 0.586 38.605 38.000 0.032 0.000 1.025 256 I HN 0.039 nan 8.210 nan 0.000 0.396 257 V N 2.755 122.681 119.914 0.021 0.000 2.370 257 V HA 0.410 4.531 4.120 0.002 0.000 0.283 257 V C -0.904 175.157 176.094 -0.055 0.000 1.023 257 V CA -0.370 61.918 62.300 -0.020 0.000 0.857 257 V CB 1.287 33.071 31.823 -0.064 0.000 0.985 257 V HN 0.131 nan 8.190 nan 0.000 0.443 258 D N 3.987 124.355 120.400 -0.053 0.000 2.185 258 D HA 0.655 5.296 4.640 0.002 0.000 0.247 258 D C -0.674 175.509 176.300 -0.195 0.000 1.027 258 D CA -0.197 53.750 54.000 -0.088 0.000 0.861 258 D CB 2.690 43.513 40.800 0.038 0.000 1.202 258 D HN 0.401 nan 8.370 nan 0.000 0.453 259 L N 2.937 124.039 121.223 -0.203 0.000 2.409 259 L HA 0.597 4.938 4.340 0.002 0.000 0.272 259 L C -0.889 175.941 176.870 -0.067 0.000 0.980 259 L CA -0.367 54.366 54.840 -0.178 0.000 0.826 259 L CB 0.944 42.840 42.059 -0.273 0.000 1.268 259 L HN 0.487 nan 8.230 nan 0.000 0.407 260 M N 2.783 122.350 119.600 -0.055 0.000 2.813 260 M HA 0.496 4.978 4.480 0.002 0.000 0.270 260 M C -1.490 174.813 176.300 0.004 0.000 1.267 260 M CA -0.754 54.543 55.300 -0.005 0.000 0.822 260 M CB 1.686 34.297 32.600 0.019 0.000 1.671 260 M HN 0.416 nan 8.290 nan 0.000 0.468 261 C N 1.163 120.471 119.300 0.013 0.000 2.595 261 C HA 0.291 4.752 4.460 0.002 0.000 0.384 261 C C 1.840 176.917 174.990 0.145 0.000 1.289 261 C CA -0.023 59.004 59.018 0.016 0.000 2.372 261 C CB -0.232 27.478 27.740 -0.051 0.000 2.593 261 C HN 0.933 nan 8.230 nan 0.000 0.639 262 H N 0.957 120.030 119.070 0.006 0.000 2.319 262 H HA -0.208 4.350 4.556 0.003 0.000 0.297 262 H C 2.098 177.480 175.328 0.089 0.000 1.097 262 H CA 1.547 57.633 56.048 0.063 0.000 1.285 262 H CB 0.056 29.871 29.762 0.089 0.000 1.368 262 H HN 0.800 nan 8.280 nan 0.000 0.495 263 A N 0.460 123.392 122.820 0.186 0.000 2.014 263 A HA -0.113 4.208 4.320 0.002 0.000 0.218 263 A C 2.402 180.011 177.584 0.042 0.000 1.163 263 A CA 1.516 53.597 52.037 0.074 0.000 0.652 263 A CB -0.578 18.442 19.000 0.032 0.000 0.808 263 A HN 0.335 nan 8.150 nan 0.000 0.449 264 T N -0.595 113.999 114.554 0.068 0.000 2.788 264 T HA -0.135 4.216 4.350 0.002 0.000 0.268 264 T C 1.593 176.349 174.700 0.092 0.000 1.044 264 T CA 1.601 63.735 62.100 0.056 0.000 1.139 264 T CB -0.356 68.546 68.868 0.057 0.000 0.867 264 T HN 0.511 nan 8.240 nan 0.000 0.454 265 F N 2.133 122.067 119.950 -0.027 0.000 2.163 265 F HA -0.062 4.466 4.527 0.002 0.000 0.297 265 F C 2.394 178.146 175.800 -0.079 0.000 1.094 265 F CA 1.137 59.110 58.000 -0.045 0.000 1.290 265 F CB -0.966 38.005 39.000 -0.050 0.000 1.017 265 F HN 0.034 nan 8.300 nan 0.000 0.483 266 T N -0.343 114.074 114.554 -0.229 0.000 2.746 266 T HA -0.178 4.173 4.350 0.002 0.000 0.267 266 T C 1.899 176.447 174.700 -0.254 0.000 1.039 266 T CA 2.080 63.988 62.100 -0.319 0.000 1.142 266 T CB -0.730 68.046 68.868 -0.153 0.000 0.866 266 T HN 0.292 nan 8.240 nan 0.000 0.444 267 T N 2.158 116.619 114.554 -0.156 0.000 2.665 267 T HA -0.132 4.219 4.350 0.002 0.000 0.268 267 T C 2.189 176.805 174.700 -0.140 0.000 1.035 267 T CA 0.995 63.016 62.100 -0.132 0.000 1.151 267 T CB -0.165 68.652 68.868 -0.084 0.000 0.862 267 T HN 0.246 nan 8.240 nan 0.000 0.438 268 R N 0.663 121.080 120.500 -0.140 0.000 2.081 268 R HA 0.065 4.406 4.340 0.002 0.000 0.235 268 R C 2.540 178.721 176.300 -0.197 0.000 1.131 268 R CA 0.930 56.957 56.100 -0.121 0.000 0.960 268 R CB -0.969 29.307 30.300 -0.040 0.000 0.856 268 R HN 0.419 nan 8.270 nan 0.000 0.436 269 L N 0.592 121.589 121.223 -0.377 0.000 2.127 269 L HA -0.171 4.170 4.340 0.002 0.000 0.211 269 L C 2.265 179.006 176.870 -0.215 0.000 1.089 269 L CA 1.094 55.680 54.840 -0.422 0.000 0.757 269 L CB -0.275 41.349 42.059 -0.725 0.000 0.899 269 L HN 0.154 nan 8.230 nan 0.000 0.434 270 L N -1.211 119.912 121.223 -0.167 0.000 2.446 270 L HA 0.042 4.384 4.340 0.002 0.000 0.219 270 L C 1.399 178.240 176.870 -0.049 0.000 1.116 270 L CA -0.190 54.605 54.840 -0.076 0.000 0.844 270 L CB 0.038 42.041 42.059 -0.092 0.000 0.970 270 L HN 0.257 nan 8.230 nan 0.000 0.457 271 S N -1.792 113.865 115.700 -0.071 0.000 2.672 271 S HA 0.162 4.633 4.470 0.002 0.000 0.276 271 S C 1.401 175.979 174.600 -0.037 0.000 1.207 271 S CA -0.128 58.040 58.200 -0.054 0.000 1.002 271 S CB 1.555 64.718 63.200 -0.062 0.000 0.998 271 S HN 0.228 nan 8.310 nan 0.000 0.542 272 S N 1.093 116.775 115.700 -0.029 0.000 2.372 272 S HA -0.138 4.333 4.470 0.002 0.000 0.227 272 S C 1.138 175.725 174.600 -0.021 0.000 1.044 272 S CA 1.391 59.578 58.200 -0.022 0.000 1.050 272 S CB -2.046 61.142 63.200 -0.020 0.000 0.901 272 S HN 1.185 nan 8.310 nan 0.000 0.447 273 T N 0.404 114.944 114.554 -0.023 0.000 2.926 273 T HA 0.361 4.713 4.350 0.002 0.000 0.307 273 T C -0.094 174.595 174.700 -0.019 0.000 1.059 273 T CA -0.750 61.340 62.100 -0.017 0.000 1.122 273 T CB 0.626 69.486 68.868 -0.013 0.000 0.972 273 T HN 0.402 nan 8.240 nan 0.000 0.545 274 R N 1.320 121.813 120.500 -0.011 0.000 2.297 274 R HA 0.497 4.838 4.340 0.002 0.000 0.308 274 R C -0.562 175.736 176.300 -0.003 0.000 1.029 274 R CA -0.603 55.492 56.100 -0.008 0.000 0.929 274 R CB 0.764 31.061 30.300 -0.006 0.000 1.046 274 R HN 0.602 nan 8.270 nan 0.000 0.461 275 V N 6.604 126.522 119.914 0.006 0.000 2.686 275 V HA 0.177 4.298 4.120 0.002 0.000 0.295 275 V C -1.793 174.274 176.094 -0.046 0.000 1.055 275 V CA -1.427 60.899 62.300 0.044 0.000 1.050 275 V CB 1.196 33.090 31.823 0.119 0.000 0.984 275 V HN 0.806 nan 8.190 nan 0.000 0.482 276 P HA 0.030 nan 4.420 nan 0.000 0.267 276 P C -0.153 176.849 177.300 -0.497 0.000 1.200 276 P CA -0.136 62.705 63.100 -0.432 0.000 0.772 276 P CB 0.252 31.505 31.700 -0.745 0.000 0.855 277 N N 2.611 121.147 118.700 -0.273 0.000 2.739 277 N HA 0.026 4.767 4.740 0.002 0.000 0.266 277 N C -0.700 174.743 175.510 -0.110 0.000 1.168 277 N CA -0.090 52.892 53.050 -0.112 0.000 1.055 277 N CB -0.279 38.188 38.487 -0.033 0.000 1.393 277 N HN 0.339 nan 8.380 nan 0.000 0.514 278 Y N 1.557 121.912 120.300 0.092 0.000 2.526 278 Y HA -0.026 4.526 4.550 0.002 0.000 0.330 278 Y C 1.701 177.625 175.900 0.040 0.000 1.156 278 Y CA 0.021 58.153 58.100 0.053 0.000 1.419 278 Y CB 0.518 38.999 38.460 0.036 0.000 1.250 278 Y HN 0.461 nan 8.280 nan 0.000 0.540 279 N N 1.578 120.390 118.700 0.187 0.000 2.250 279 N HA 0.007 4.748 4.740 0.002 0.000 0.181 279 N C -0.766 174.813 175.510 0.115 0.000 1.017 279 N CA 0.386 53.508 53.050 0.119 0.000 0.866 279 N CB 0.271 38.815 38.487 0.094 0.000 0.985 279 N HN 0.351 nan 8.380 nan 0.000 0.429 280 L N 0.705 122.004 121.223 0.127 0.000 2.410 280 L HA 0.546 4.887 4.340 0.002 0.000 0.270 280 L C -1.804 175.060 176.870 -0.009 0.000 0.983 280 L CA -0.559 54.323 54.840 0.071 0.000 0.822 280 L CB 1.736 43.871 42.059 0.127 0.000 1.285 280 L HN -0.084 nan 8.230 nan 0.000 0.409 281 I N 5.358 125.891 120.570 -0.062 0.000 2.466 281 I HA 0.483 4.654 4.170 0.002 0.000 0.289 281 I C -1.014 175.038 176.117 -0.107 0.000 1.026 281 I CA -0.873 60.339 61.300 -0.147 0.000 1.078 281 I CB 2.133 40.045 38.000 -0.146 0.000 1.249 281 I HN 0.235 nan 8.210 nan 0.000 0.429 282 V N 6.808 126.642 119.914 -0.133 0.000 2.334 282 V HA 0.397 4.518 4.120 0.002 0.000 0.281 282 V C -0.076 175.965 176.094 -0.088 0.000 1.016 282 V CA -0.477 61.776 62.300 -0.077 0.000 0.832 282 V CB 1.510 33.287 31.823 -0.077 0.000 0.999 282 V HN 0.732 nan 8.190 nan 0.000 0.439 283 M N 4.244 123.828 119.600 -0.027 0.000 2.047 283 M HA 0.485 4.967 4.480 0.002 0.000 0.342 283 M C -0.683 175.583 176.300 -0.058 0.000 1.058 283 M CA -0.474 54.748 55.300 -0.130 0.000 0.991 283 M CB 0.899 33.268 32.600 -0.385 0.000 1.474 283 M HN 0.662 nan 8.290 nan 0.000 0.419 284 D N 4.032 124.431 120.400 -0.001 0.000 2.345 284 D HA 0.082 4.723 4.640 0.002 0.000 0.247 284 D C -0.296 176.014 176.300 0.017 0.000 1.108 284 D CA 0.991 54.994 54.000 0.005 0.000 0.894 284 D CB 0.788 41.576 40.800 -0.020 0.000 1.203 284 D HN 0.669 nan 8.370 nan 0.000 0.430 285 E N 1.405 121.600 120.200 -0.007 0.000 2.230 285 E HA -0.208 4.143 4.350 0.002 0.000 0.206 285 E C -0.070 176.432 176.600 -0.163 0.000 1.309 285 E CA 0.748 57.100 56.400 -0.080 0.000 0.697 285 E CB -1.958 27.584 29.700 -0.264 0.000 1.146 285 E HN 0.483 nan 8.360 nan 0.000 0.363 286 A N 0.989 123.762 122.820 -0.077 0.000 2.261 286 A HA -0.083 4.238 4.320 0.002 0.000 0.208 286 A C 1.550 179.068 177.584 -0.109 0.000 1.223 286 A CA 0.967 52.852 52.037 -0.253 0.000 0.833 286 A CB -0.556 18.151 19.000 -0.489 0.000 0.830 286 A HN 0.591 nan 8.150 nan 0.000 0.483 287 H N -3.498 115.599 119.070 0.045 0.000 2.592 287 H HA 0.142 4.699 4.556 0.002 0.000 0.265 287 H C 0.486 175.884 175.328 0.117 0.000 0.955 287 H CA -0.632 55.469 56.048 0.088 0.000 1.175 287 H CB -0.682 29.128 29.762 0.080 0.000 1.433 287 H HN 0.408 nan 8.280 nan 0.000 0.537 288 F N 4.679 124.281 119.950 -0.581 0.000 2.512 288 F HA -0.124 4.404 4.527 0.002 0.000 0.406 288 F C 1.268 176.909 175.800 -0.265 0.000 0.990 288 F CA 0.658 58.427 58.000 -0.384 0.000 1.137 288 F CB 0.863 39.666 39.000 -0.329 0.000 0.960 288 F HN 0.205 nan 8.300 nan 0.000 0.533 289 T N 0.826 115.053 114.554 -0.545 0.000 3.144 289 T HA -0.029 4.322 4.350 0.002 0.000 0.249 289 T C 0.539 174.534 174.700 -1.175 0.000 1.089 289 T CA -0.384 61.167 62.100 -0.915 0.000 0.989 289 T CB -0.352 67.854 68.868 -1.103 0.000 0.992 289 T HN 0.615 nan 8.240 nan 0.000 0.540 290 D N 3.432 123.095 120.400 -1.227 0.000 2.583 290 D HA -0.023 4.619 4.640 0.002 0.000 0.232 290 D C -1.041 174.900 176.300 -0.600 0.000 1.128 290 D CA -1.182 52.259 54.000 -0.932 0.000 0.859 290 D CB 1.503 41.559 40.800 -1.241 0.000 1.169 290 D HN 0.105 nan 8.370 nan 0.000 0.481 291 P HA -0.124 nan 4.420 nan 0.000 0.218 291 P C 1.524 178.723 177.300 -0.168 0.000 1.148 291 P CA 0.744 63.694 63.100 -0.250 0.000 0.822 291 P CB 0.019 31.635 31.700 -0.141 0.000 0.784 292 C N -0.687 118.521 119.300 -0.154 0.000 2.435 292 C HA -0.012 4.450 4.460 0.002 0.000 0.279 292 C C 3.227 178.184 174.990 -0.056 0.000 1.321 292 C CA 1.373 60.338 59.018 -0.088 0.000 1.752 292 C CB -1.907 25.795 27.740 -0.062 0.000 1.959 292 C HN 0.312 nan 8.230 nan 0.000 0.500 293 S N 0.432 116.078 115.700 -0.090 0.000 2.357 293 S HA -0.103 4.368 4.470 0.002 0.000 0.221 293 S C 1.914 176.458 174.600 -0.093 0.000 1.031 293 S CA 1.569 59.757 58.200 -0.021 0.000 0.982 293 S CB -0.157 63.065 63.200 0.037 0.000 0.853 293 S HN 0.395 nan 8.310 nan 0.000 0.458 294 V N 2.324 122.162 119.914 -0.127 0.000 2.332 294 V HA -0.183 3.938 4.120 0.002 0.000 0.248 294 V C 2.788 178.905 176.094 0.038 0.000 1.055 294 V CA 1.876 64.160 62.300 -0.027 0.000 1.038 294 V CB -1.335 30.475 31.823 -0.022 0.000 0.651 294 V HN 0.588 nan 8.190 nan 0.000 0.450 295 A N -0.004 122.822 122.820 0.009 0.000 1.902 295 A HA -0.090 4.232 4.320 0.002 0.000 0.217 295 A C 2.447 180.072 177.584 0.068 0.000 1.181 295 A CA 2.033 54.093 52.037 0.038 0.000 0.623 295 A CB -0.835 18.163 19.000 -0.003 0.000 0.818 295 A HN 0.578 nan 8.150 nan 0.000 0.443 296 A N -0.262 122.584 122.820 0.044 0.000 1.940 296 A HA -0.189 4.132 4.320 0.002 0.000 0.219 296 A C 2.241 179.934 177.584 0.182 0.000 1.176 296 A CA 1.568 53.691 52.037 0.143 0.000 0.631 296 A CB -0.488 18.616 19.000 0.173 0.000 0.814 296 A HN 0.541 nan 8.150 nan 0.000 0.446 297 R N -1.001 119.523 120.500 0.040 0.000 2.115 297 R HA -0.098 4.243 4.340 0.002 0.000 0.230 297 R C 2.365 178.792 176.300 0.212 0.000 1.111 297 R CA 0.984 57.105 56.100 0.035 0.000 0.976 297 R CB -0.539 29.689 30.300 -0.120 0.000 0.870 297 R HN 0.553 nan 8.270 nan 0.000 0.445 298 G N 0.083 109.011 108.800 0.214 0.000 2.418 298 G HA2 -0.323 3.638 3.960 0.002 0.000 0.217 298 G HA3 -0.323 3.638 3.960 0.002 0.000 0.217 298 G C 1.252 176.276 174.900 0.207 0.000 1.158 298 G CA 0.560 45.790 45.100 0.218 0.000 0.771 298 G HN 0.364 nan 8.290 nan 0.000 0.545 299 Y N 1.229 121.595 120.300 0.109 0.000 2.163 299 Y HA -0.020 4.531 4.550 0.002 0.000 0.288 299 Y C 2.582 178.572 175.900 0.150 0.000 1.136 299 Y CA 1.384 59.550 58.100 0.110 0.000 1.147 299 Y CB -0.147 38.362 38.460 0.082 0.000 0.987 299 Y HN 0.171 nan 8.280 nan 0.000 0.509 300 I N 0.107 120.832 120.570 0.258 0.000 2.179 300 I HA -0.334 3.837 4.170 0.002 0.000 0.242 300 I C 2.652 178.766 176.117 -0.004 0.000 1.088 300 I CA 1.751 63.136 61.300 0.141 0.000 1.357 300 I CB -0.703 37.460 38.000 0.272 0.000 1.051 300 I HN 0.358 nan 8.210 nan 0.000 0.409 301 S N -0.518 115.212 115.700 0.051 0.000 2.423 301 S HA -0.139 4.332 4.470 0.002 0.000 0.231 301 S C 1.918 176.516 174.600 -0.003 0.000 1.014 301 S CA 1.573 59.782 58.200 0.015 0.000 0.965 301 S CB -0.812 62.505 63.200 0.194 0.000 0.785 301 S HN 0.377 nan 8.310 nan 0.000 0.495 302 T N 2.151 116.688 114.554 -0.030 0.000 2.857 302 T HA 0.092 4.444 4.350 0.002 0.000 0.266 302 T C 1.997 176.620 174.700 -0.128 0.000 1.048 302 T CA 0.759 62.818 62.100 -0.069 0.000 1.139 302 T CB -0.138 68.688 68.868 -0.069 0.000 0.874 302 T HN 0.308 nan 8.240 nan 0.000 0.455 303 R N 0.954 121.323 120.500 -0.218 0.000 2.081 303 R HA 0.020 4.361 4.340 0.002 0.000 0.235 303 R C 2.487 178.729 176.300 -0.097 0.000 1.131 303 R CA 0.737 56.723 56.100 -0.190 0.000 0.960 303 R CB -1.364 28.792 30.300 -0.240 0.000 0.856 303 R HN 0.322 nan 8.270 nan 0.000 0.436 304 V N 1.594 121.454 119.914 -0.091 0.000 2.261 304 V HA -0.218 3.903 4.120 0.002 0.000 0.246 304 V C 2.313 178.374 176.094 -0.054 0.000 1.047 304 V CA 1.757 64.011 62.300 -0.077 0.000 1.015 304 V CB -0.488 31.266 31.823 -0.116 0.000 0.642 304 V HN 0.342 nan 8.190 nan 0.000 0.446 305 E N -0.395 119.777 120.200 -0.046 0.000 2.130 305 E HA -0.252 4.099 4.350 0.002 0.000 0.196 305 E C 2.072 178.656 176.600 -0.026 0.000 0.998 305 E CA 1.525 57.908 56.400 -0.028 0.000 0.806 305 E CB -0.215 29.476 29.700 -0.015 0.000 0.738 305 E HN 0.542 nan 8.360 nan 0.000 0.459 306 M N -0.807 118.773 119.600 -0.034 0.000 2.659 306 M HA 0.023 4.505 4.480 0.002 0.000 0.243 306 M C 1.165 177.453 176.300 -0.019 0.000 1.111 306 M CA 0.751 56.035 55.300 -0.026 0.000 1.070 306 M CB 0.446 33.026 32.600 -0.033 0.000 1.525 306 M HN 0.263 nan 8.290 nan 0.000 0.517 307 G N 0.348 109.135 108.800 -0.022 0.000 2.153 307 G HA2 -0.228 3.733 3.960 0.002 0.000 0.252 307 G HA3 -0.228 3.733 3.960 0.002 0.000 0.252 307 G C 0.600 175.496 174.900 -0.008 0.000 0.994 307 G CA 0.330 45.422 45.100 -0.014 0.000 0.698 307 G HN 0.444 nan 8.290 nan 0.000 0.521 308 E N -0.456 119.736 120.200 -0.013 0.000 2.385 308 E HA 0.469 4.821 4.350 0.002 0.000 0.194 308 E C 1.318 177.926 176.600 0.013 0.000 1.013 308 E CA 1.188 57.588 56.400 -0.000 0.000 0.866 308 E CB 0.456 30.153 29.700 -0.006 0.000 0.832 308 E HN 1.272 nan 8.360 nan 0.000 0.500 309 A N 0.064 122.884 122.820 -0.000 0.000 2.609 309 A HA 0.770 5.091 4.320 0.002 0.000 0.291 309 A C -1.337 176.238 177.584 -0.016 0.000 1.096 309 A CA -0.176 51.867 52.037 0.011 0.000 0.684 309 A CB 1.520 20.533 19.000 0.021 0.000 1.282 309 A HN 0.032 nan 8.150 nan 0.000 0.412 310 A N -0.178 122.636 122.820 -0.011 0.000 2.340 310 A HA 0.940 5.261 4.320 0.002 0.000 0.331 310 A C -0.041 177.484 177.584 -0.098 0.000 1.140 310 A CA 0.043 52.046 52.037 -0.058 0.000 0.801 310 A CB 1.174 20.154 19.000 -0.032 0.000 1.234 310 A HN 2.506 nan 8.150 nan 0.000 0.469 311 A N 1.272 123.984 122.820 -0.180 0.000 2.454 311 A HA 0.805 5.126 4.320 0.002 0.000 0.302 311 A C -1.032 176.388 177.584 -0.273 0.000 1.079 311 A CA -0.431 51.469 52.037 -0.228 0.000 0.731 311 A CB 0.968 19.767 19.000 -0.334 0.000 1.299 311 A HN 0.764 nan 8.150 nan 0.000 0.413 312 I N 1.702 122.167 120.570 -0.174 0.000 2.439 312 I HA 0.369 4.540 4.170 0.002 0.000 0.285 312 I C -1.410 174.777 176.117 0.115 0.000 1.021 312 I CA -0.261 60.970 61.300 -0.115 0.000 1.091 312 I CB 1.569 39.498 38.000 -0.118 0.000 1.242 312 I HN 0.422 nan 8.210 nan 0.000 0.439 313 F N 6.449 126.317 119.950 -0.136 0.000 2.361 313 F HA 0.498 5.027 4.527 0.002 0.000 0.364 313 F C 0.188 175.953 175.800 -0.058 0.000 1.120 313 F CA -1.154 56.771 58.000 -0.125 0.000 1.102 313 F CB 1.164 40.061 39.000 -0.171 0.000 1.183 313 F HN 0.258 nan 8.300 nan 0.000 0.476 314 M N 3.310 122.981 119.600 0.119 0.000 2.129 314 M HA 0.432 4.914 4.480 0.002 0.000 0.348 314 M C -0.055 176.299 176.300 0.091 0.000 1.116 314 M CA -0.205 55.139 55.300 0.073 0.000 1.022 314 M CB 1.929 34.546 32.600 0.028 0.000 1.599 314 M HN 0.558 nan 8.290 nan 0.000 0.449 315 T N 1.116 115.734 114.554 0.106 0.000 3.291 315 T HA 0.490 4.841 4.350 0.002 0.000 0.344 315 T C 0.280 175.013 174.700 0.054 0.000 1.293 315 T CA -0.245 61.944 62.100 0.147 0.000 1.108 315 T CB 1.288 70.346 68.868 0.317 0.000 1.231 315 T HN 0.710 nan 8.240 nan 0.000 0.474 316 A N 2.942 125.760 122.820 -0.004 0.000 2.121 316 A HA 0.241 4.563 4.320 0.002 0.000 0.218 316 A C 1.298 178.831 177.584 -0.086 0.000 1.154 316 A CA 1.449 53.462 52.037 -0.041 0.000 0.679 316 A CB -0.385 18.585 19.000 -0.048 0.000 0.795 316 A HN 1.263 nan 8.150 nan 0.000 0.458 317 T N -1.586 112.866 114.554 -0.170 0.000 3.542 317 T HA 0.434 4.785 4.350 0.002 0.000 0.276 317 T C -2.992 171.657 174.700 -0.084 0.000 1.412 317 T CA -1.733 60.250 62.100 -0.195 0.000 1.664 317 T CB 1.151 69.803 68.868 -0.360 0.000 0.863 317 T HN 0.118 nan 8.240 nan 0.000 0.661 318 P HA 0.300 nan 4.420 nan 0.000 0.272 318 P C -2.673 174.695 177.300 0.113 0.000 1.230 318 P CA -1.413 61.763 63.100 0.125 0.000 0.788 318 P CB -0.365 31.413 31.700 0.131 0.000 0.949 319 P HA -0.013 nan 4.420 nan 0.000 0.261 319 P C 1.040 178.369 177.300 0.049 0.000 1.165 319 P CA 1.741 64.909 63.100 0.112 0.000 0.759 319 P CB -0.417 31.349 31.700 0.111 0.000 0.772 320 G N 1.489 110.306 108.800 0.028 0.000 2.159 320 G HA2 -0.215 3.746 3.960 0.002 0.000 0.227 320 G HA3 -0.215 3.746 3.960 0.002 0.000 0.227 320 G C 0.315 175.218 174.900 0.004 0.000 0.986 320 G CA -0.197 44.906 45.100 0.005 0.000 0.651 320 G HN 0.575 nan 8.290 nan 0.000 0.523 321 S N 0.265 115.969 115.700 0.006 0.000 2.528 321 S HA 0.592 5.063 4.470 0.002 0.000 0.277 321 S C 1.514 176.101 174.600 -0.022 0.000 1.297 321 S CA 0.234 58.426 58.200 -0.014 0.000 1.052 321 S CB 0.639 63.818 63.200 -0.035 0.000 0.917 321 S HN 0.814 nan 8.310 nan 0.000 0.492 322 I N -1.070 119.484 120.570 -0.027 0.000 4.442 322 I HA 0.367 4.538 4.170 0.002 0.000 0.331 322 I C -0.199 175.891 176.117 -0.044 0.000 1.364 322 I CA -0.259 61.024 61.300 -0.028 0.000 1.207 322 I CB 0.301 38.294 38.000 -0.010 0.000 1.298 322 I HN 0.346 nan 8.210 nan 0.000 0.463 323 D N 4.762 125.131 120.400 -0.051 0.000 2.347 323 D HA 0.288 4.929 4.640 0.002 0.000 0.235 323 D C -1.717 174.486 176.300 -0.161 0.000 1.149 323 D CA -2.046 51.923 54.000 -0.052 0.000 0.850 323 D CB 1.865 42.659 40.800 -0.010 0.000 1.061 323 D HN 0.047 nan 8.370 nan 0.000 0.487 324 P HA 0.104 nan 4.420 nan 0.000 0.241 324 P C -0.280 176.496 177.300 -0.873 0.000 1.191 324 P CA 0.297 63.007 63.100 -0.650 0.000 0.771 324 P CB 0.001 31.159 31.700 -0.904 0.000 0.929 325 F N 1.405 121.257 119.950 -0.165 0.000 2.530 325 F HA 0.359 4.887 4.527 0.001 0.000 0.318 325 F C -1.799 173.928 175.800 -0.123 0.000 1.356 325 F CA -2.412 55.487 58.000 -0.168 0.000 1.135 325 F CB 0.107 39.026 39.000 -0.137 0.000 1.315 325 F HN -0.107 nan 8.300 nan 0.000 0.549 326 P HA 0.052 nan 4.420 nan 0.000 0.289 326 P C -0.347 176.936 177.300 -0.030 0.000 1.299 326 P CA -0.480 62.613 63.100 -0.012 0.000 0.766 326 P CB 0.858 32.542 31.700 -0.028 0.000 1.226 327 Q N -0.106 119.653 119.800 -0.067 0.000 2.361 327 Q HA 0.231 4.572 4.340 0.002 0.000 0.276 327 Q C -0.149 175.684 176.000 -0.279 0.000 1.022 327 Q CA 0.277 55.953 55.803 -0.212 0.000 0.898 327 Q CB 0.299 28.841 28.738 -0.326 0.000 1.246 327 Q HN 0.552 nan 8.270 nan 0.000 0.410 328 S N 2.091 117.626 115.700 -0.276 0.000 2.632 328 S HA 0.366 4.837 4.470 0.002 0.000 0.289 328 S C 0.267 174.781 174.600 -0.143 0.000 1.115 328 S CA -0.972 57.147 58.200 -0.135 0.000 0.889 328 S CB 1.242 64.426 63.200 -0.028 0.000 1.116 328 S HN 0.675 nan 8.310 nan 0.000 0.486 329 N N 0.849 119.566 118.700 0.029 0.000 2.309 329 N HA 0.045 4.786 4.740 0.002 0.000 0.182 329 N C 0.235 175.760 175.510 0.025 0.000 1.018 329 N CA 0.897 53.986 53.050 0.065 0.000 0.876 329 N CB -0.054 38.501 38.487 0.114 0.000 0.972 329 N HN 0.617 nan 8.380 nan 0.000 0.434 330 S N -0.482 115.230 115.700 0.020 0.000 2.549 330 S HA 0.494 4.965 4.470 0.002 0.000 0.280 330 S C -2.807 171.802 174.600 0.016 0.000 1.109 330 S CA -1.532 56.681 58.200 0.022 0.000 0.905 330 S CB 1.641 64.865 63.200 0.039 0.000 1.081 330 S HN -0.239 nan 8.310 nan 0.000 0.477 331 P HA 0.231 nan 4.420 nan 0.000 0.264 331 P C -1.050 176.270 177.300 0.035 0.000 1.183 331 P CA 0.278 63.387 63.100 0.014 0.000 0.763 331 P CB 0.145 31.852 31.700 0.013 0.000 0.807 332 I N 1.934 122.528 120.570 0.039 0.000 2.406 332 I HA 0.215 4.386 4.170 0.002 0.000 0.290 332 I C 0.754 176.916 176.117 0.076 0.000 0.999 332 I CA -0.689 60.656 61.300 0.073 0.000 1.124 332 I CB 1.570 39.624 38.000 0.089 0.000 1.289 332 I HN 0.291 nan 8.210 nan 0.000 0.441 333 E N 6.330 126.582 120.200 0.087 0.000 2.003 333 E HA 0.078 4.429 4.350 0.002 0.000 0.279 333 E C -0.995 175.683 176.600 0.130 0.000 1.132 333 E CA -0.563 55.881 56.400 0.073 0.000 0.888 333 E CB 0.489 30.219 29.700 0.049 0.000 1.056 333 E HN 0.404 nan 8.360 nan 0.000 0.399 334 D N 5.333 125.824 120.400 0.152 0.000 2.317 334 D HA 0.231 4.872 4.640 0.002 0.000 0.252 334 D C -0.112 176.320 176.300 0.220 0.000 1.174 334 D CA 0.105 54.296 54.000 0.317 0.000 0.866 334 D CB 0.809 41.776 40.800 0.278 0.000 1.127 334 D HN 0.423 nan 8.370 nan 0.000 0.467 335 I N 1.389 122.040 120.570 0.136 0.000 2.466 335 I HA 0.184 4.355 4.170 0.002 0.000 0.289 335 I C 0.244 175.998 176.117 -0.604 0.000 1.026 335 I CA -0.823 60.364 61.300 -0.188 0.000 1.078 335 I CB 2.225 40.068 38.000 -0.261 0.000 1.249 335 I HN 0.144 nan 8.210 nan 0.000 0.429 336 E N 7.160 126.908 120.200 -0.753 0.000 2.146 336 E HA 0.546 4.897 4.350 0.002 0.000 0.282 336 E C -0.929 175.310 176.600 -0.602 0.000 0.989 336 E CA -0.495 55.291 56.400 -1.025 0.000 0.799 336 E CB 1.027 30.188 29.700 -0.897 0.000 1.088 336 E HN 0.519 nan 8.360 nan 0.000 0.397 337 R N 2.859 123.023 120.500 -0.562 0.000 2.739 337 R HA 0.209 4.550 4.340 0.002 0.000 0.271 337 R C -0.995 175.183 176.300 -0.203 0.000 1.010 337 R CA -0.928 54.917 56.100 -0.425 0.000 0.897 337 R CB 1.682 31.538 30.300 -0.741 0.000 1.236 337 R HN 0.571 nan 8.270 nan 0.000 0.466 338 E N 1.906 122.095 120.200 -0.019 0.000 2.344 338 E HA 0.152 4.503 4.350 0.002 0.000 0.270 338 E C -0.776 176.020 176.600 0.326 0.000 1.021 338 E CA 0.120 56.611 56.400 0.151 0.000 0.887 338 E CB 0.644 30.479 29.700 0.224 0.000 0.997 338 E HN 0.285 nan 8.360 nan 0.000 0.429 339 I N 6.711 127.362 120.570 0.134 0.000 2.433 339 I HA 0.294 4.465 4.170 0.002 0.000 0.292 339 I C -2.042 173.972 176.117 -0.171 0.000 1.001 339 I CA -2.317 58.973 61.300 -0.015 0.000 1.119 339 I CB 1.837 39.823 38.000 -0.024 0.000 1.289 339 I HN 0.430 nan 8.210 nan 0.000 0.438 340 P HA 0.192 nan 4.420 nan 0.000 0.275 340 P C -0.282 176.996 177.300 -0.038 0.000 1.227 340 P CA -0.143 62.678 63.100 -0.466 0.000 0.781 340 P CB 1.269 32.362 31.700 -1.010 0.000 0.906 341 E N 0.980 121.183 120.200 0.006 0.000 2.340 341 E HA 0.040 4.391 4.350 0.002 0.000 0.194 341 E C 0.675 177.293 176.600 0.031 0.000 0.996 341 E CA 0.327 56.758 56.400 0.052 0.000 0.869 341 E CB 0.331 30.061 29.700 0.051 0.000 0.835 341 E HN 0.345 nan 8.360 nan 0.000 0.493 342 R N -0.213 120.318 120.500 0.052 0.000 2.987 342 R HA 0.394 4.735 4.340 0.002 0.000 0.248 342 R C -0.172 176.228 176.300 0.166 0.000 1.264 342 R CA -0.789 55.347 56.100 0.061 0.000 1.026 342 R CB 0.633 30.965 30.300 0.053 0.000 1.286 342 R HN -0.127 nan 8.270 nan 0.000 0.483 343 S N 0.884 116.634 115.700 0.083 0.000 2.566 343 S HA 0.110 4.581 4.470 0.002 0.000 0.280 343 S C -0.614 174.122 174.600 0.226 0.000 1.343 343 S CA 0.314 58.534 58.200 0.033 0.000 1.036 343 S CB 0.083 63.223 63.200 -0.100 0.000 0.866 343 S HN 0.422 nan 8.310 nan 0.000 0.526 344 W N 2.278 123.552 121.300 -0.042 0.000 3.033 344 W HA 0.651 5.309 4.660 -0.002 0.000 0.336 344 W C -0.222 176.320 176.519 0.039 0.000 1.173 344 W CA -0.905 56.461 57.345 0.035 0.000 1.185 344 W CB 0.595 30.117 29.460 0.103 0.000 1.425 344 W HN 0.374 nan 8.180 nan 0.000 0.536 345 N N 0.451 119.230 118.700 0.131 0.000 2.348 345 N HA 0.085 4.826 4.740 0.002 0.000 0.183 345 N C 0.132 175.711 175.510 0.115 0.000 1.094 345 N CA 1.226 54.283 53.050 0.012 0.000 0.885 345 N CB 0.814 39.314 38.487 0.021 0.000 1.065 345 N HN 0.685 nan 8.380 nan 0.000 0.472 346 T N -5.425 109.302 114.554 0.289 0.000 2.762 346 T HA 0.528 4.879 4.350 0.002 0.000 0.301 346 T C 0.718 175.610 174.700 0.320 0.000 1.299 346 T CA 0.087 62.342 62.100 0.259 0.000 1.005 346 T CB 1.831 70.776 68.868 0.129 0.000 1.377 346 T HN 0.117 nan 8.240 nan 0.000 0.504 347 G N 0.141 109.014 108.800 0.121 0.000 2.253 347 G HA2 -0.199 3.763 3.960 0.002 0.000 0.251 347 G HA3 -0.199 3.763 3.960 0.002 0.000 0.251 347 G C 0.092 174.743 174.900 -0.415 0.000 0.998 347 G CA 0.333 45.343 45.100 -0.151 0.000 0.621 347 G HN 0.882 nan 8.290 nan 0.000 0.524 348 F N 1.910 121.844 119.950 -0.027 0.000 2.831 348 F HA 0.371 4.897 4.527 -0.001 0.000 0.355 348 F C 1.109 176.731 175.800 -0.297 0.000 1.341 348 F CA -0.583 57.201 58.000 -0.360 0.000 1.201 348 F CB 0.775 39.200 39.000 -0.957 0.000 1.058 348 F HN -0.089 nan 8.300 nan 0.000 0.514 349 D N 0.846 121.284 120.400 0.062 0.000 2.149 349 D HA -0.228 4.413 4.640 0.002 0.000 0.198 349 D C 2.284 178.662 176.300 0.131 0.000 0.990 349 D CA 1.268 55.343 54.000 0.125 0.000 0.839 349 D CB -0.324 40.558 40.800 0.137 0.000 0.948 349 D HN 0.586 nan 8.370 nan 0.000 0.460 350 W N 1.404 122.779 121.300 0.124 0.000 2.341 350 W HA -0.136 4.525 4.660 0.002 0.000 0.283 350 W C 1.578 178.187 176.519 0.149 0.000 1.215 350 W CA 0.367 57.775 57.345 0.105 0.000 1.211 350 W CB -1.059 28.420 29.460 0.032 0.000 1.131 350 W HN 0.001 nan 8.180 nan 0.000 0.552 351 I N 2.003 122.339 120.570 -0.390 0.000 2.252 351 I HA -0.239 3.932 4.170 0.002 0.000 0.245 351 I C 2.585 178.864 176.117 0.270 0.000 1.102 351 I CA 2.387 63.525 61.300 -0.269 0.000 1.385 351 I CB -0.763 36.912 38.000 -0.541 0.000 1.064 351 I HN -0.004 nan 8.210 nan 0.000 0.414 352 T N -3.879 110.822 114.554 0.245 0.000 3.037 352 T HA 0.074 4.425 4.350 0.002 0.000 0.251 352 T C 1.239 176.098 174.700 0.264 0.000 1.079 352 T CA 0.085 62.367 62.100 0.304 0.000 1.067 352 T CB -0.062 68.940 68.868 0.223 0.000 0.948 352 T HN 0.091 nan 8.240 nan 0.000 0.496 353 D N 0.476 121.023 120.400 0.244 0.000 2.317 353 D HA 0.078 4.719 4.640 0.002 0.000 0.211 353 D C 0.287 176.722 176.300 0.224 0.000 0.966 353 D CA 0.187 54.310 54.000 0.206 0.000 0.876 353 D CB -0.336 40.578 40.800 0.190 0.000 0.927 353 D HN 0.477 nan 8.370 nan 0.000 0.519 354 Y N 2.512 122.904 120.300 0.155 0.000 2.610 354 Y HA -0.091 4.467 4.550 0.014 0.000 0.332 354 Y C 1.494 177.438 175.900 0.073 0.000 1.201 354 Y CA 0.326 58.495 58.100 0.115 0.000 1.465 354 Y CB 0.725 39.260 38.460 0.125 0.000 1.283 354 Y HN -0.171 nan 8.280 nan 0.000 0.563 355 Q N 4.184 123.632 119.800 -0.587 0.000 2.163 355 Q HA 0.110 4.451 4.340 0.002 0.000 0.198 355 Q C 1.182 176.879 176.000 -0.504 0.000 0.954 355 Q CA 0.931 56.482 55.803 -0.420 0.000 0.851 355 Q CB -0.291 28.262 28.738 -0.308 0.000 0.928 355 Q HN 0.920 nan 8.270 nan 0.000 0.459 356 G N 1.050 109.280 108.800 -0.950 0.000 2.666 356 G HA2 0.275 4.237 3.960 0.002 0.000 0.207 356 G HA3 0.275 4.237 3.960 0.002 0.000 0.207 356 G C -0.576 174.215 174.900 -0.182 0.000 1.481 356 G CA -0.462 44.353 45.100 -0.475 0.000 1.071 356 G HN -0.005 nan 8.290 nan 0.000 0.572 357 K N -0.133 120.229 120.400 -0.064 0.000 2.206 357 K HA 0.529 4.850 4.320 0.002 0.000 0.264 357 K C -0.918 175.727 176.600 0.074 0.000 0.967 357 K CA -0.133 56.074 56.287 -0.134 0.000 0.844 357 K CB 1.741 33.919 32.500 -0.538 0.000 1.099 357 K HN 0.320 nan 8.250 nan 0.000 0.441 358 T N 1.751 116.295 114.554 -0.018 0.000 2.807 358 T HA 0.330 4.681 4.350 0.002 0.000 0.279 358 T C -0.755 173.965 174.700 0.034 0.000 0.993 358 T CA -0.675 61.352 62.100 -0.122 0.000 0.970 358 T CB 1.369 69.867 68.868 -0.617 0.000 0.950 358 T HN 0.126 nan 8.240 nan 0.000 0.441 359 V N 3.975 123.916 119.914 0.045 0.000 2.347 359 V HA 0.392 4.513 4.120 0.002 0.000 0.280 359 V C -0.868 175.285 176.094 0.098 0.000 1.021 359 V CA -0.923 61.334 62.300 -0.071 0.000 0.847 359 V CB 1.144 32.860 31.823 -0.179 0.000 0.990 359 V HN 0.785 nan 8.190 nan 0.000 0.444 360 W N 6.878 128.121 121.300 -0.096 0.000 2.361 360 W HA 0.577 5.235 4.660 -0.004 0.000 0.314 360 W C -1.231 175.235 176.519 -0.089 0.000 1.041 360 W CA -2.111 55.256 57.345 0.036 0.000 1.241 360 W CB 1.368 30.910 29.460 0.137 0.000 1.279 360 W HN 0.405 nan 8.180 nan 0.000 0.436 361 F N 5.458 125.717 119.950 0.514 0.000 2.420 361 F HA 0.324 4.854 4.527 0.004 0.000 0.352 361 F C 0.739 176.748 175.800 0.347 0.000 1.108 361 F CA -0.273 57.932 58.000 0.342 0.000 1.162 361 F CB 0.894 40.046 39.000 0.252 0.000 1.118 361 F HN 0.080 nan 8.300 nan 0.000 0.510 362 V N 2.338 122.434 119.914 0.303 0.000 2.680 362 V HA 0.506 4.627 4.120 0.002 0.000 0.309 362 V C -2.117 174.071 176.094 0.156 0.000 1.052 362 V CA -1.935 60.460 62.300 0.158 0.000 0.908 362 V CB 1.764 33.562 31.823 -0.041 0.000 1.001 362 V HN 0.524 nan 8.190 nan 0.000 0.431 363 P HA 0.031 nan 4.420 nan 0.000 0.226 363 P C 0.482 177.820 177.300 0.064 0.000 1.153 363 P CA 1.260 64.420 63.100 0.100 0.000 0.777 363 P CB 0.255 32.002 31.700 0.078 0.000 0.794 364 S N -2.375 113.348 115.700 0.038 0.000 2.607 364 S HA 0.407 4.878 4.470 0.002 0.000 0.273 364 S C 0.731 175.329 174.600 -0.003 0.000 1.148 364 S CA -0.815 57.395 58.200 0.017 0.000 0.833 364 S CB 0.556 63.759 63.200 0.004 0.000 1.130 364 S HN -0.182 nan 8.310 nan 0.000 0.470 365 I N 1.239 121.807 120.570 -0.004 0.000 2.252 365 I HA -0.088 4.083 4.170 0.002 0.000 0.245 365 I C 2.709 178.805 176.117 -0.036 0.000 1.102 365 I CA 1.080 62.370 61.300 -0.018 0.000 1.385 365 I CB -0.299 37.697 38.000 -0.006 0.000 1.064 365 I HN 0.760 nan 8.210 nan 0.000 0.414 366 K N 1.078 121.461 120.400 -0.028 0.000 2.032 366 K HA -0.211 4.110 4.320 0.002 0.000 0.209 366 K C 2.224 178.791 176.600 -0.055 0.000 1.048 366 K CA 1.718 57.984 56.287 -0.035 0.000 0.927 366 K CB -0.160 32.327 32.500 -0.021 0.000 0.712 366 K HN 0.320 nan 8.250 nan 0.000 0.441 367 A N 0.478 123.266 122.820 -0.054 0.000 1.969 367 A HA -0.064 4.258 4.320 0.002 0.000 0.218 367 A C 2.272 179.771 177.584 -0.143 0.000 1.169 367 A CA 1.815 53.806 52.037 -0.078 0.000 0.635 367 A CB -0.924 18.046 19.000 -0.050 0.000 0.810 367 A HN 0.520 nan 8.150 nan 0.000 0.445 368 G N 0.301 109.020 108.800 -0.134 0.000 2.421 368 G HA2 -0.276 3.685 3.960 0.002 0.000 0.216 368 G HA3 -0.276 3.685 3.960 0.002 0.000 0.216 368 G C 1.401 176.194 174.900 -0.180 0.000 1.171 368 G CA 1.033 46.024 45.100 -0.182 0.000 0.775 368 G HN 0.538 nan 8.290 nan 0.000 0.543 369 N N 1.102 119.726 118.700 -0.126 0.000 2.069 369 N HA -0.118 4.623 4.740 0.002 0.000 0.191 369 N C 1.834 177.261 175.510 -0.139 0.000 1.031 369 N CA 1.448 54.429 53.050 -0.115 0.000 0.852 369 N CB -0.524 37.915 38.487 -0.079 0.000 1.018 369 N HN 0.255 nan 8.380 nan 0.000 0.423 370 D N 0.968 121.286 120.400 -0.136 0.000 2.092 370 D HA -0.073 4.568 4.640 0.002 0.000 0.193 370 D C 2.091 178.268 176.300 -0.205 0.000 0.994 370 D CA 0.858 54.772 54.000 -0.144 0.000 0.828 370 D CB -0.273 40.462 40.800 -0.108 0.000 0.963 370 D HN 0.220 nan 8.370 nan 0.000 0.450 371 I N 0.445 120.858 120.570 -0.261 0.000 2.179 371 I HA -0.237 3.934 4.170 0.002 0.000 0.242 371 I C 2.516 178.406 176.117 -0.379 0.000 1.088 371 I CA 1.147 62.225 61.300 -0.370 0.000 1.357 371 I CB -0.291 37.307 38.000 -0.669 0.000 1.051 371 I HN 0.016 nan 8.210 nan 0.000 0.409 372 A N 0.503 123.133 122.820 -0.317 0.000 1.933 372 A HA -0.231 4.090 4.320 0.002 0.000 0.218 372 A C 2.162 179.611 177.584 -0.225 0.000 1.175 372 A CA 1.748 53.633 52.037 -0.254 0.000 0.628 372 A CB -0.750 18.138 19.000 -0.186 0.000 0.814 372 A HN 0.445 nan 8.150 nan 0.000 0.444 373 N N -0.225 118.349 118.700 -0.210 0.000 2.069 373 N HA -0.180 4.561 4.740 0.002 0.000 0.191 373 N C 1.895 177.260 175.510 -0.242 0.000 1.031 373 N CA 1.634 54.571 53.050 -0.189 0.000 0.852 373 N CB -0.512 37.876 38.487 -0.165 0.000 1.018 373 N HN 0.534 nan 8.380 nan 0.000 0.423 374 C N 0.696 119.796 119.300 -0.333 0.000 2.446 374 C HA 0.031 4.492 4.460 0.002 0.000 0.277 374 C C 2.807 177.514 174.990 -0.471 0.000 1.275 374 C CA 0.325 59.052 59.018 -0.484 0.000 1.727 374 C CB -1.197 26.091 27.740 -0.752 0.000 2.010 374 C HN 0.407 nan 8.230 nan 0.000 0.486 375 L N 0.200 121.175 121.223 -0.414 0.000 2.156 375 L HA -0.046 4.295 4.340 0.002 0.000 0.208 375 L C 2.937 179.677 176.870 -0.217 0.000 1.095 375 L CA 1.257 55.886 54.840 -0.352 0.000 0.770 375 L CB -0.665 41.090 42.059 -0.507 0.000 0.914 375 L HN 0.285 nan 8.230 nan 0.000 0.439 376 R N 0.954 121.344 120.500 -0.184 0.000 2.081 376 R HA -0.164 4.177 4.340 0.002 0.000 0.235 376 R C 2.000 178.240 176.300 -0.100 0.000 1.131 376 R CA 1.502 57.536 56.100 -0.111 0.000 0.960 376 R CB -0.271 29.970 30.300 -0.099 0.000 0.856 376 R HN 0.417 nan 8.270 nan 0.000 0.436 377 K N -0.078 120.241 120.400 -0.134 0.000 2.551 377 K HA 0.096 4.417 4.320 0.002 0.000 0.192 377 K C 0.585 177.120 176.600 -0.109 0.000 1.027 377 K CA 0.793 57.011 56.287 -0.116 0.000 1.059 377 K CB 0.480 32.901 32.500 -0.132 0.000 0.831 377 K HN -0.138 nan 8.250 nan 0.000 0.508 378 S N 0.399 116.034 115.700 -0.108 0.000 2.593 378 S HA 0.221 4.692 4.470 0.002 0.000 0.236 378 S C 0.800 175.391 174.600 -0.016 0.000 0.991 378 S CA 0.076 58.237 58.200 -0.065 0.000 0.963 378 S CB 0.922 64.076 63.200 -0.076 0.000 0.865 378 S HN 0.697 nan 8.310 nan 0.000 0.488 379 G N 1.671 110.461 108.800 -0.017 0.000 2.136 379 G HA2 -0.242 3.720 3.960 0.002 0.000 0.242 379 G HA3 -0.242 3.720 3.960 0.002 0.000 0.242 379 G C -0.141 174.786 174.900 0.045 0.000 0.989 379 G CA -0.064 45.043 45.100 0.012 0.000 0.682 379 G HN 0.363 nan 8.290 nan 0.000 0.522 380 K N 0.477 120.905 120.400 0.047 0.000 2.201 380 K HA 0.573 4.894 4.320 0.002 0.000 0.278 380 K C 0.798 177.467 176.600 0.114 0.000 1.027 380 K CA -0.484 55.877 56.287 0.122 0.000 0.909 380 K CB 0.541 33.126 32.500 0.143 0.000 1.062 380 K HN 0.323 nan 8.250 nan 0.000 0.465 381 R N 1.803 122.404 120.500 0.168 0.000 2.296 381 R HA 0.233 4.574 4.340 0.002 0.000 0.323 381 R C -0.738 175.693 176.300 0.219 0.000 1.067 381 R CA -0.322 55.875 56.100 0.161 0.000 0.946 381 R CB 0.417 30.820 30.300 0.171 0.000 0.991 381 R HN 0.190 nan 8.270 nan 0.000 0.448 382 V N 6.077 126.064 119.914 0.123 0.000 2.444 382 V HA 0.362 4.483 4.120 0.002 0.000 0.294 382 V C -0.007 176.086 176.094 -0.001 0.000 1.022 382 V CA -0.730 61.626 62.300 0.093 0.000 0.850 382 V CB 1.741 33.570 31.823 0.011 0.000 0.992 382 V HN 0.622 nan 8.190 nan 0.000 0.426 383 I N 4.468 124.992 120.570 -0.076 0.000 2.315 383 I HA 0.381 4.552 4.170 0.002 0.000 0.291 383 I C 0.215 176.235 176.117 -0.162 0.000 1.006 383 I CA -0.209 60.995 61.300 -0.160 0.000 1.265 383 I CB 1.303 39.117 38.000 -0.311 0.000 1.387 383 I HN 0.594 nan 8.210 nan 0.000 0.475 384 Q N 5.530 125.263 119.800 -0.112 0.000 2.256 384 Q HA 0.549 4.890 4.340 0.002 0.000 0.254 384 Q C -1.199 174.761 176.000 -0.067 0.000 0.916 384 Q CA -0.763 54.981 55.803 -0.098 0.000 0.932 384 Q CB 2.284 30.974 28.738 -0.080 0.000 1.207 384 Q HN 0.358 nan 8.270 nan 0.000 0.426 385 L N 2.398 123.590 121.223 -0.052 0.000 2.381 385 L HA 0.625 4.966 4.340 0.002 0.000 0.274 385 L C -0.889 176.010 176.870 0.049 0.000 0.988 385 L CA 0.176 55.033 54.840 0.028 0.000 0.824 385 L CB 1.824 43.926 42.059 0.072 0.000 1.263 385 L HN 0.845 nan 8.230 nan 0.000 0.410 386 S N 3.221 118.974 115.700 0.088 0.000 2.655 386 S HA 0.399 4.870 4.470 0.002 0.000 0.266 386 S C 0.704 175.363 174.600 0.098 0.000 1.149 386 S CA -0.328 57.918 58.200 0.076 0.000 0.818 386 S CB 0.937 64.161 63.200 0.041 0.000 1.130 386 S HN 0.779 nan 8.310 nan 0.000 0.476 387 R N 1.094 121.628 120.500 0.056 0.000 2.139 387 R HA -0.056 4.286 4.340 0.002 0.000 0.243 387 R C 1.349 177.689 176.300 0.068 0.000 1.145 387 R CA 1.747 57.869 56.100 0.036 0.000 0.976 387 R CB -0.604 29.700 30.300 0.006 0.000 0.866 387 R HN 0.629 nan 8.270 nan 0.000 0.449 388 K N 0.179 120.616 120.400 0.061 0.000 2.243 388 K HA 0.005 4.326 4.320 0.002 0.000 0.201 388 K C 1.351 177.990 176.600 0.065 0.000 1.051 388 K CA 1.513 57.832 56.287 0.054 0.000 0.970 388 K CB 0.422 32.942 32.500 0.033 0.000 0.755 388 K HN 0.484 nan 8.250 nan 0.000 0.465 389 T N -2.298 112.304 114.554 0.079 0.000 3.044 389 T HA 0.077 4.428 4.350 0.002 0.000 0.260 389 T C 1.302 176.054 174.700 0.087 0.000 1.019 389 T CA -0.531 61.605 62.100 0.061 0.000 0.921 389 T CB -0.279 68.603 68.868 0.023 0.000 1.053 389 T HN 0.071 nan 8.240 nan 0.000 0.533 390 F N 3.594 123.549 119.950 0.008 0.000 2.065 390 F HA -0.159 4.370 4.527 0.004 0.000 0.298 390 F C 1.709 177.534 175.800 0.043 0.000 1.112 390 F CA 1.949 59.960 58.000 0.018 0.000 1.212 390 F CB -0.376 38.600 39.000 -0.040 0.000 0.975 390 F HN 0.052 nan 8.300 nan 0.000 0.476 391 D N -0.454 119.982 120.400 0.061 0.000 2.133 391 D HA -0.179 4.463 4.640 0.002 0.000 0.195 391 D C 2.245 178.461 176.300 -0.140 0.000 0.997 391 D CA 2.111 56.087 54.000 -0.041 0.000 0.840 391 D CB -0.618 40.245 40.800 0.105 0.000 0.947 391 D HN 0.356 nan 8.370 nan 0.000 0.452 392 T N 0.573 115.076 114.554 -0.084 0.000 2.894 392 T HA -0.044 4.307 4.350 0.002 0.000 0.258 392 T C 1.597 176.236 174.700 -0.101 0.000 1.043 392 T CA 0.672 62.729 62.100 -0.072 0.000 1.141 392 T CB 0.307 69.156 68.868 -0.033 0.000 0.873 392 T HN 0.029 nan 8.240 nan 0.000 0.449 393 E N 0.004 120.136 120.200 -0.113 0.000 2.340 393 E HA 0.091 4.442 4.350 0.002 0.000 0.194 393 E C 1.563 178.089 176.600 -0.124 0.000 0.996 393 E CA 0.272 56.612 56.400 -0.101 0.000 0.869 393 E CB -0.209 29.450 29.700 -0.067 0.000 0.835 393 E HN 0.501 nan 8.360 nan 0.000 0.493 394 Y N 2.007 122.084 120.300 -0.372 0.000 2.163 394 Y HA -0.080 4.473 4.550 0.005 0.000 0.288 394 Y C -0.802 174.968 175.900 -0.217 0.000 1.136 394 Y CA 1.271 59.153 58.100 -0.363 0.000 1.147 394 Y CB -1.022 36.981 38.460 -0.763 0.000 0.987 394 Y HN 0.062 nan 8.280 nan 0.000 0.509 395 P HA -0.153 nan 4.420 nan 0.000 0.220 395 P C 1.111 178.332 177.300 -0.132 0.000 1.148 395 P CA 1.921 64.921 63.100 -0.167 0.000 0.803 395 P CB -0.047 31.593 31.700 -0.099 0.000 0.782 396 K N -0.771 119.557 120.400 -0.120 0.000 2.211 396 K HA -0.073 4.248 4.320 0.002 0.000 0.203 396 K C 1.850 178.432 176.600 -0.029 0.000 1.050 396 K CA 1.840 58.092 56.287 -0.058 0.000 0.945 396 K CB -0.631 31.828 32.500 -0.068 0.000 0.732 396 K HN 0.318 nan 8.250 nan 0.000 0.451 397 T N -1.270 113.186 114.554 -0.163 0.000 3.055 397 T HA 0.050 4.402 4.350 0.002 0.000 0.265 397 T C 1.624 176.443 174.700 0.199 0.000 1.111 397 T CA 0.450 62.503 62.100 -0.078 0.000 1.118 397 T CB 0.222 68.972 68.868 -0.197 0.000 0.909 397 T HN -0.040 nan 8.240 nan 0.000 0.501 398 K N 0.678 121.060 120.400 -0.029 0.000 2.107 398 K HA 0.297 4.618 4.320 0.002 0.000 0.211 398 K C 2.063 178.690 176.600 0.045 0.000 1.024 398 K CA 0.325 56.600 56.287 -0.020 0.000 0.953 398 K CB -0.542 31.883 32.500 -0.126 0.000 0.831 398 K HN 0.212 nan 8.250 nan 0.000 0.454 399 L N 1.553 122.787 121.223 0.019 0.000 2.313 399 L HA 0.042 4.383 4.340 0.002 0.000 0.214 399 L C 0.999 177.898 176.870 0.049 0.000 1.119 399 L CA 1.116 55.970 54.840 0.024 0.000 0.809 399 L CB -0.985 41.076 42.059 0.004 0.000 0.933 399 L HN 0.152 nan 8.230 nan 0.000 0.449 400 T N -0.592 114.021 114.554 0.098 0.000 2.936 400 T HA 0.318 4.669 4.350 0.002 0.000 0.282 400 T C -0.268 174.527 174.700 0.159 0.000 1.003 400 T CA -0.691 61.483 62.100 0.123 0.000 1.005 400 T CB 1.745 70.696 68.868 0.138 0.000 1.097 400 T HN -0.071 nan 8.240 nan 0.000 0.532 401 D N 1.446 121.899 120.400 0.087 0.000 2.192 401 D HA 0.433 5.074 4.640 0.002 0.000 0.246 401 D C -0.407 175.941 176.300 0.080 0.000 1.042 401 D CA -0.368 53.604 54.000 -0.046 0.000 0.847 401 D CB 1.212 41.958 40.800 -0.090 0.000 1.186 401 D HN 0.527 nan 8.370 nan 0.000 0.461 402 W N 0.781 122.088 121.300 0.011 0.000 3.038 402 W HA 0.384 5.048 4.660 0.006 0.000 0.347 402 W C -0.589 175.949 176.519 0.031 0.000 1.219 402 W CA -0.660 56.700 57.345 0.025 0.000 1.142 402 W CB 0.556 30.029 29.460 0.021 0.000 1.484 402 W HN 0.131 nan 8.180 nan 0.000 0.586 403 D N 0.073 120.743 120.400 0.449 0.000 2.566 403 D HA 0.167 4.809 4.640 0.002 0.000 0.253 403 D C -0.337 176.220 176.300 0.429 0.000 0.992 403 D CA 1.021 55.222 54.000 0.335 0.000 0.940 403 D CB 0.664 41.690 40.800 0.376 0.000 1.095 403 D HN -0.002 nan 8.370 nan 0.000 0.480 404 F N 0.699 120.916 119.950 0.444 0.000 2.520 404 F HA 0.368 4.890 4.527 -0.009 0.000 0.322 404 F C -0.253 175.538 175.800 -0.014 0.000 1.103 404 F CA -0.950 57.228 58.000 0.296 0.000 0.926 404 F CB 2.568 41.684 39.000 0.194 0.000 1.154 404 F HN -0.404 nan 8.300 nan 0.000 0.453 405 V N 4.510 124.350 119.914 -0.123 0.000 2.334 405 V HA 0.333 4.454 4.120 0.002 0.000 0.281 405 V C -0.553 175.428 176.094 -0.189 0.000 1.016 405 V CA -0.755 61.273 62.300 -0.453 0.000 0.832 405 V CB 1.411 32.612 31.823 -1.036 0.000 0.999 405 V HN 0.463 nan 8.190 nan 0.000 0.439 406 V N 4.775 124.617 119.914 -0.121 0.000 2.364 406 V HA 0.523 4.644 4.120 0.002 0.000 0.272 406 V C 0.349 176.339 176.094 -0.175 0.000 1.036 406 V CA 0.090 62.321 62.300 -0.115 0.000 0.880 406 V CB 1.470 33.192 31.823 -0.168 0.000 0.991 406 V HN 0.917 nan 8.190 nan 0.000 0.460 407 T N 3.285 117.712 114.554 -0.211 0.000 2.909 407 T HA 0.570 4.921 4.350 0.002 0.000 0.299 407 T C 0.142 174.794 174.700 -0.080 0.000 1.073 407 T CA -0.002 61.982 62.100 -0.194 0.000 0.999 407 T CB 1.752 70.427 68.868 -0.321 0.000 1.098 407 T HN 0.879 nan 8.240 nan 0.000 0.477 408 T N 1.151 115.725 114.554 0.034 0.000 2.753 408 T HA 0.281 4.632 4.350 0.002 0.000 0.309 408 T C 0.905 175.777 174.700 0.286 0.000 1.043 408 T CA -0.308 61.881 62.100 0.149 0.000 0.964 408 T CB 0.136 69.067 68.868 0.105 0.000 1.206 408 T HN 0.550 nan 8.240 nan 0.000 0.528 409 D N -0.338 120.243 120.400 0.301 0.000 2.403 409 D HA -0.031 4.610 4.640 0.002 0.000 0.227 409 D C 1.676 178.107 176.300 0.219 0.000 0.995 409 D CA 0.242 54.431 54.000 0.314 0.000 0.928 409 D CB -0.274 40.657 40.800 0.218 0.000 0.887 409 D HN 0.540 nan 8.370 nan 0.000 0.529 410 I N 0.406 121.070 120.570 0.156 0.000 2.423 410 I HA -0.261 3.910 4.170 0.002 0.000 0.254 410 I C 1.285 177.454 176.117 0.086 0.000 1.151 410 I CA 1.092 62.426 61.300 0.057 0.000 1.421 410 I CB 0.252 38.274 38.000 0.036 0.000 1.079 410 I HN -0.164 nan 8.210 nan 0.000 0.431 411 S N -0.452 115.403 115.700 0.260 0.000 2.540 411 S HA 0.010 4.481 4.470 0.002 0.000 0.218 411 S C 1.427 176.358 174.600 0.553 0.000 0.977 411 S CA -0.150 58.278 58.200 0.380 0.000 0.918 411 S CB 0.246 63.743 63.200 0.494 0.000 0.806 411 S HN 0.474 nan 8.310 nan 0.000 0.496 412 E N 1.245 121.743 120.200 0.496 0.000 2.085 412 E HA -0.104 4.247 4.350 0.002 0.000 0.194 412 E C 0.186 176.871 176.600 0.141 0.000 0.994 412 E CA 0.964 57.519 56.400 0.259 0.000 0.801 412 E CB 0.078 29.822 29.700 0.073 0.000 0.743 412 E HN 0.446 nan 8.360 nan 0.000 0.453 413 M N -1.800 117.840 119.600 0.066 0.000 2.644 413 M HA 0.378 4.859 4.480 0.002 0.000 0.316 413 M C 0.907 177.201 176.300 -0.010 0.000 1.200 413 M CA 0.288 55.595 55.300 0.012 0.000 0.944 413 M CB 2.207 34.763 32.600 -0.074 0.000 1.691 413 M HN 0.183 nan 8.290 nan 0.000 0.471 414 G N 0.678 109.473 108.800 -0.008 0.000 2.507 414 G HA2 -0.292 3.669 3.960 0.002 0.000 0.240 414 G HA3 -0.292 3.669 3.960 0.002 0.000 0.240 414 G C 0.410 175.293 174.900 -0.028 0.000 1.119 414 G CA 0.178 45.259 45.100 -0.031 0.000 0.664 414 G HN 1.146 nan 8.290 nan 0.000 0.516 415 A N 0.666 123.459 122.820 -0.045 0.000 2.567 415 A HA 0.436 4.757 4.320 0.002 0.000 0.240 415 A C 0.481 177.954 177.584 -0.185 0.000 1.053 415 A CA 0.703 52.619 52.037 -0.200 0.000 0.755 415 A CB 0.023 18.750 19.000 -0.456 0.000 0.978 415 A HN 0.521 nan 8.150 nan 0.000 0.507 416 N N 2.880 121.457 118.700 -0.205 0.000 2.936 416 N HA 0.261 5.003 4.740 0.002 0.000 0.243 416 N C -0.432 175.042 175.510 -0.060 0.000 1.149 416 N CA 0.052 53.061 53.050 -0.069 0.000 0.914 416 N CB 0.632 39.114 38.487 -0.007 0.000 1.179 416 N HN 0.684 nan 8.380 nan 0.000 0.502 417 F N 1.161 121.224 119.950 0.189 0.000 2.615 417 F HA 0.121 4.650 4.527 0.003 0.000 0.297 417 F C 0.952 176.913 175.800 0.268 0.000 1.124 417 F CA -0.097 58.063 58.000 0.267 0.000 1.451 417 F CB 0.219 39.420 39.000 0.336 0.000 1.103 417 F HN 0.157 nan 8.300 nan 0.000 0.569 418 R N -0.393 120.295 120.500 0.313 0.000 3.422 418 R HA -0.181 4.160 4.340 0.002 0.000 0.267 418 R C -0.151 176.225 176.300 0.127 0.000 1.074 418 R CA 0.200 56.402 56.100 0.170 0.000 0.718 418 R CB -2.564 27.789 30.300 0.089 0.000 1.157 418 R HN 0.240 nan 8.270 nan 0.000 0.440 419 A N -0.244 122.711 122.820 0.225 0.000 2.256 419 A HA 0.729 5.050 4.320 0.002 0.000 0.318 419 A C 1.361 179.028 177.584 0.138 0.000 1.103 419 A CA 0.127 52.261 52.037 0.161 0.000 0.860 419 A CB 1.070 20.261 19.000 0.319 0.000 1.182 419 A HN 0.292 nan 8.150 nan 0.000 0.501 420 G N -1.127 107.760 108.800 0.144 0.000 2.656 420 G HA2 0.321 4.282 3.960 0.002 0.000 0.211 420 G HA3 0.321 4.282 3.960 0.002 0.000 0.211 420 G C 0.649 175.673 174.900 0.206 0.000 1.137 420 G CA 0.200 45.422 45.100 0.203 0.000 0.802 420 G HN 0.711 nan 8.290 nan 0.000 0.527 421 R N -0.173 120.411 120.500 0.140 0.000 2.564 421 R HA 0.537 4.879 4.340 0.002 0.000 0.284 421 R C -1.911 174.428 176.300 0.065 0.000 1.031 421 R CA -0.398 55.696 56.100 -0.010 0.000 0.904 421 R CB 2.393 32.431 30.300 -0.437 0.000 1.199 421 R HN -0.064 nan 8.270 nan 0.000 0.443 422 V N 6.018 126.022 119.914 0.149 0.000 2.435 422 V HA 0.455 4.577 4.120 0.002 0.000 0.290 422 V C 0.061 176.207 176.094 0.087 0.000 1.030 422 V CA -0.620 61.822 62.300 0.236 0.000 0.881 422 V CB 1.734 33.841 31.823 0.474 0.000 0.983 422 V HN 0.641 nan 8.190 nan 0.000 0.445 423 I N 4.127 124.708 120.570 0.019 0.000 2.339 423 I HA 0.428 4.599 4.170 0.002 0.000 0.290 423 I C -0.817 175.274 176.117 -0.043 0.000 0.994 423 I CA -0.140 61.034 61.300 -0.210 0.000 1.191 423 I CB 1.521 39.099 38.000 -0.705 0.000 1.343 423 I HN 0.568 nan 8.210 nan 0.000 0.458 424 D N 9.015 129.376 120.400 -0.064 0.000 2.402 424 D HA 0.297 4.938 4.640 0.002 0.000 0.252 424 D C -1.951 174.397 176.300 0.080 0.000 1.294 424 D CA -2.042 52.029 54.000 0.117 0.000 0.948 424 D CB 2.120 43.045 40.800 0.207 0.000 1.202 424 D HN 0.125 nan 8.370 nan 0.000 0.561 425 P HA -0.066 nan 4.420 nan 0.000 0.230 425 P C -0.113 177.268 177.300 0.133 0.000 1.158 425 P CA 0.292 63.473 63.100 0.134 0.000 0.769 425 P CB 0.157 31.975 31.700 0.196 0.000 0.807 426 R N -1.279 119.306 120.500 0.141 0.000 3.525 426 R HA -0.121 4.220 4.340 0.002 0.000 0.276 426 R C -0.082 176.278 176.300 0.099 0.000 1.116 426 R CA 0.509 56.677 56.100 0.113 0.000 0.745 426 R CB -1.370 29.003 30.300 0.122 0.000 1.185 426 R HN 0.330 nan 8.270 nan 0.000 0.454 427 R N 0.070 120.636 120.500 0.110 0.000 2.778 427 R HA 0.683 5.024 4.340 0.002 0.000 0.277 427 R C 0.042 176.397 176.300 0.091 0.000 0.977 427 R CA -0.154 56.001 56.100 0.092 0.000 0.950 427 R CB 2.033 32.388 30.300 0.092 0.000 1.165 427 R HN 0.377 nan 8.270 nan 0.000 0.474 428 C N -0.599 118.742 119.300 0.069 0.000 3.285 428 C HA 0.580 5.041 4.460 0.002 0.000 0.325 428 C C -0.695 174.312 174.990 0.027 0.000 1.304 428 C CA -1.153 57.902 59.018 0.061 0.000 1.319 428 C CB 0.594 28.379 27.740 0.075 0.000 1.640 428 C HN 0.730 nan 8.230 nan 0.000 0.477 429 L N 2.459 123.687 121.223 0.008 0.000 2.292 429 L HA 0.578 4.919 4.340 0.002 0.000 0.284 429 L C 0.190 177.012 176.870 -0.080 0.000 1.065 429 L CA 0.025 54.843 54.840 -0.037 0.000 0.806 429 L CB 1.150 43.184 42.059 -0.042 0.000 1.175 429 L HN 0.865 nan 8.230 nan 0.000 0.431 430 K N 5.716 126.023 120.400 -0.155 0.000 2.345 430 K HA 0.544 4.865 4.320 0.002 0.000 0.255 430 K C -2.764 173.571 176.600 -0.442 0.000 0.934 430 K CA -1.841 54.243 56.287 -0.338 0.000 0.801 430 K CB 2.283 34.595 32.500 -0.312 0.000 1.137 430 K HN 0.116 nan 8.250 nan 0.000 0.424 431 P HA 0.119 nan 4.420 nan 0.000 0.276 431 P C -1.105 175.892 177.300 -0.504 0.000 1.235 431 P CA -0.483 62.339 63.100 -0.463 0.000 0.772 431 P CB 1.184 32.662 31.700 -0.369 0.000 0.871 432 V N 5.162 124.863 119.914 -0.356 0.000 2.638 432 V HA 0.353 4.474 4.120 0.002 0.000 0.306 432 V C 0.238 176.158 176.094 -0.289 0.000 1.052 432 V CA -0.688 61.443 62.300 -0.281 0.000 0.885 432 V CB 2.036 33.738 31.823 -0.201 0.000 0.999 432 V HN 0.384 nan 8.190 nan 0.000 0.424 433 I N 5.352 125.766 120.570 -0.261 0.000 2.337 433 I HA 0.273 4.444 4.170 0.002 0.000 0.291 433 I C -0.127 175.896 176.117 -0.155 0.000 1.046 433 I CA -0.010 61.112 61.300 -0.297 0.000 1.324 433 I CB 0.625 38.478 38.000 -0.245 0.000 1.409 433 I HN 0.332 nan 8.210 nan 0.000 0.494 434 L N 6.352 127.485 121.223 -0.151 0.000 2.326 434 L HA 0.289 4.630 4.340 0.002 0.000 0.278 434 L C 1.024 177.893 176.870 -0.003 0.000 1.092 434 L CA -0.114 54.688 54.840 -0.063 0.000 0.810 434 L CB 1.236 43.262 42.059 -0.056 0.000 1.153 434 L HN 0.686 nan 8.230 nan 0.000 0.439 435 T N -3.607 110.960 114.554 0.021 0.000 3.040 435 T HA 0.073 4.424 4.350 0.002 0.000 0.266 435 T C 0.457 175.185 174.700 0.047 0.000 1.005 435 T CA -0.398 61.733 62.100 0.053 0.000 0.906 435 T CB 0.046 68.951 68.868 0.061 0.000 1.082 435 T HN 0.404 nan 8.240 nan 0.000 0.531 436 D N 3.192 123.610 120.400 0.030 0.000 2.422 436 D HA 0.363 5.005 4.640 0.002 0.000 0.263 436 D C 1.281 177.603 176.300 0.037 0.000 1.334 436 D CA 1.391 55.408 54.000 0.028 0.000 1.105 436 D CB -0.135 40.676 40.800 0.017 0.000 1.107 436 D HN 0.631 nan 8.370 nan 0.000 0.522 437 G N 4.129 112.956 108.800 0.045 0.000 2.527 437 G HA2 -0.222 3.739 3.960 0.002 0.000 0.227 437 G HA3 -0.222 3.739 3.960 0.002 0.000 0.227 437 G C -2.406 172.540 174.900 0.077 0.000 1.291 437 G CA -1.068 44.064 45.100 0.053 0.000 0.904 437 G HN 0.369 nan 8.290 nan 0.000 0.577 438 P HA 0.357 nan 4.420 nan 0.000 0.267 438 P C -0.043 177.355 177.300 0.164 0.000 1.205 438 P CA 0.180 63.356 63.100 0.127 0.000 0.765 438 P CB 0.766 32.533 31.700 0.111 0.000 0.828 439 E N 3.777 124.122 120.200 0.241 0.000 2.376 439 E HA 0.098 4.449 4.350 0.002 0.000 0.266 439 E C 0.055 176.866 176.600 0.351 0.000 1.009 439 E CA -0.251 56.326 56.400 0.294 0.000 0.902 439 E CB 0.340 30.292 29.700 0.420 0.000 0.972 439 E HN 0.394 nan 8.360 nan 0.000 0.439 440 R N 0.975 121.497 120.500 0.037 0.000 2.716 440 R HA 0.481 4.822 4.340 0.002 0.000 0.271 440 R C -1.793 174.175 176.300 -0.554 0.000 1.028 440 R CA -0.948 55.024 56.100 -0.213 0.000 0.883 440 R CB 1.002 31.314 30.300 0.020 0.000 1.250 440 R HN 0.227 nan 8.270 nan 0.000 0.465 441 V N 2.846 122.342 119.914 -0.696 0.000 2.435 441 V HA 0.477 4.598 4.120 0.002 0.000 0.290 441 V C 0.405 176.300 176.094 -0.331 0.000 1.030 441 V CA -0.671 61.273 62.300 -0.593 0.000 0.881 441 V CB 1.255 32.654 31.823 -0.707 0.000 0.983 441 V HN 0.680 nan 8.190 nan 0.000 0.445 442 I N 2.381 122.789 120.570 -0.270 0.000 2.863 442 I HA 0.652 4.823 4.170 0.002 0.000 0.311 442 I C -0.817 175.167 176.117 -0.222 0.000 1.026 442 I CA -1.038 60.143 61.300 -0.197 0.000 1.077 442 I CB 1.971 39.896 38.000 -0.125 0.000 1.262 442 I HN 0.340 nan 8.210 nan 0.000 0.461 443 L N 4.058 125.167 121.223 -0.190 0.000 2.259 443 L HA 0.609 4.950 4.340 0.002 0.000 0.288 443 L C 0.302 177.094 176.870 -0.129 0.000 1.051 443 L CA -0.385 54.349 54.840 -0.177 0.000 0.824 443 L CB 1.135 43.096 42.059 -0.163 0.000 1.206 443 L HN 0.821 nan 8.230 nan 0.000 0.429 444 A N 2.969 125.704 122.820 -0.141 0.000 2.310 444 A HA 0.899 5.220 4.320 0.002 0.000 0.299 444 A C 0.510 178.049 177.584 -0.075 0.000 1.147 444 A CA 0.437 52.413 52.037 -0.100 0.000 0.818 444 A CB 1.089 20.023 19.000 -0.110 0.000 1.096 444 A HN 0.878 nan 8.150 nan 0.000 0.495 445 G N 1.441 110.215 108.800 -0.043 0.000 2.306 445 G HA2 0.168 4.129 3.960 0.002 0.000 0.262 445 G HA3 0.168 4.129 3.960 0.002 0.000 0.262 445 G C -2.924 171.972 174.900 -0.007 0.000 1.263 445 G CA -0.476 44.612 45.100 -0.021 0.000 1.088 445 G HN 0.831 nan 8.290 nan 0.000 0.489 446 P HA 0.473 nan 4.420 nan 0.000 0.264 446 P C 0.010 177.322 177.300 0.020 0.000 1.183 446 P CA 0.368 63.478 63.100 0.017 0.000 0.763 446 P CB 0.234 31.955 31.700 0.035 0.000 0.807 447 I N 0.254 120.838 120.570 0.022 0.000 2.892 447 I HA 0.669 4.840 4.170 0.002 0.000 0.306 447 I C -2.799 173.345 176.117 0.044 0.000 1.078 447 I CA -3.580 57.737 61.300 0.028 0.000 1.032 447 I CB 1.790 39.800 38.000 0.016 0.000 1.229 447 I HN 0.053 nan 8.210 nan 0.000 0.435 448 P HA 0.052 nan 4.420 nan 0.000 0.266 448 P C -0.119 177.215 177.300 0.057 0.000 1.195 448 P CA -0.215 62.919 63.100 0.057 0.000 0.768 448 P CB 0.425 32.158 31.700 0.054 0.000 0.838 449 V N 0.693 120.640 119.914 0.056 0.000 3.376 449 V HA 0.283 4.404 4.120 0.002 0.000 0.303 449 V C 0.596 176.713 176.094 0.039 0.000 1.100 449 V CA -0.270 62.060 62.300 0.051 0.000 1.126 449 V CB -0.392 31.452 31.823 0.035 0.000 1.085 449 V HN 0.692 nan 8.190 nan 0.000 0.480 450 T N -0.474 114.107 114.554 0.045 0.000 2.860 450 T HA 0.335 4.686 4.350 0.002 0.000 0.299 450 T C -1.562 173.126 174.700 -0.019 0.000 1.045 450 T CA -0.961 61.160 62.100 0.035 0.000 1.071 450 T CB 0.750 69.660 68.868 0.070 0.000 0.985 450 T HN 0.640 nan 8.240 nan 0.000 0.537 451 P HA -0.103 nan 4.420 nan 0.000 0.216 451 P C 1.615 178.833 177.300 -0.137 0.000 1.150 451 P CA 1.580 64.616 63.100 -0.107 0.000 0.843 451 P CB -0.321 31.329 31.700 -0.083 0.000 0.787 452 A N -0.856 121.911 122.820 -0.089 0.000 1.902 452 A HA -0.161 4.161 4.320 0.002 0.000 0.217 452 A C 2.436 179.940 177.584 -0.134 0.000 1.181 452 A CA 2.100 54.063 52.037 -0.123 0.000 0.623 452 A CB -1.480 17.475 19.000 -0.075 0.000 0.818 452 A HN 0.125 nan 8.150 nan 0.000 0.443 453 S N -0.440 115.217 115.700 -0.072 0.000 2.368 453 S HA 0.009 4.480 4.470 0.002 0.000 0.224 453 S C 2.299 176.807 174.600 -0.152 0.000 1.029 453 S CA 1.093 59.246 58.200 -0.077 0.000 0.988 453 S CB -0.390 62.797 63.200 -0.022 0.000 0.838 453 S HN 0.775 nan 8.310 nan 0.000 0.462 454 A N 1.610 124.335 122.820 -0.157 0.000 1.877 454 A HA 0.100 4.421 4.320 0.002 0.000 0.216 454 A C 2.362 179.743 177.584 -0.338 0.000 1.186 454 A CA 1.721 53.641 52.037 -0.195 0.000 0.620 454 A CB -1.167 17.707 19.000 -0.211 0.000 0.822 454 A HN 0.511 nan 8.150 nan 0.000 0.443 455 A N -1.065 121.546 122.820 -0.347 0.000 1.908 455 A HA -0.233 4.088 4.320 0.002 0.000 0.218 455 A C 2.153 179.574 177.584 -0.271 0.000 1.181 455 A CA 1.815 53.643 52.037 -0.348 0.000 0.627 455 A CB -0.513 18.325 19.000 -0.269 0.000 0.818 455 A HN 0.525 nan 8.150 nan 0.000 0.445 456 Q N -0.511 119.158 119.800 -0.218 0.000 2.079 456 Q HA -0.124 4.218 4.340 0.002 0.000 0.200 456 Q C 2.310 178.226 176.000 -0.140 0.000 0.974 456 Q CA 1.519 57.232 55.803 -0.149 0.000 0.840 456 Q CB -0.333 28.343 28.738 -0.104 0.000 0.898 456 Q HN 0.719 nan 8.270 nan 0.000 0.430 457 R N 0.267 120.616 120.500 -0.252 0.000 2.073 457 R HA -0.083 4.258 4.340 0.002 0.000 0.234 457 R C 2.424 178.687 176.300 -0.062 0.000 1.134 457 R CA 1.274 57.187 56.100 -0.312 0.000 0.952 457 R CB -0.323 29.634 30.300 -0.572 0.000 0.850 457 R HN 0.136 nan 8.270 nan 0.000 0.433 458 R N 0.527 120.833 120.500 -0.322 0.000 2.103 458 R HA -0.131 4.211 4.340 0.002 0.000 0.242 458 R C 2.137 178.330 176.300 -0.179 0.000 1.142 458 R CA 1.804 57.553 56.100 -0.586 0.000 0.960 458 R CB -0.582 29.000 30.300 -1.197 0.000 0.858 458 R HN 0.347 nan 8.270 nan 0.000 0.439 459 G N 0.301 109.024 108.800 -0.129 0.000 2.586 459 G HA2 -0.206 3.755 3.960 0.002 0.000 0.215 459 G HA3 -0.206 3.755 3.960 0.002 0.000 0.215 459 G C 1.113 176.063 174.900 0.084 0.000 1.128 459 G CA 0.047 45.136 45.100 -0.018 0.000 0.774 459 G HN 0.211 nan 8.290 nan 0.000 0.543 460 R N -0.134 120.465 120.500 0.165 0.000 2.235 460 R HA 0.084 4.425 4.340 0.002 0.000 0.213 460 R C 1.001 177.458 176.300 0.261 0.000 1.059 460 R CA 0.355 56.626 56.100 0.284 0.000 0.997 460 R CB -0.589 30.008 30.300 0.495 0.000 0.884 460 R HN 0.618 nan 8.270 nan 0.000 0.462 461 I N -5.131 115.559 120.570 0.200 0.000 3.264 461 I HA 0.646 4.818 4.170 0.002 0.000 0.309 461 I C 1.046 177.235 176.117 0.121 0.000 1.099 461 I CA -0.815 60.591 61.300 0.176 0.000 0.989 461 I CB 0.765 38.881 38.000 0.195 0.000 1.250 461 I HN 0.065 nan 8.210 nan 0.000 0.478 462 G N 0.917 109.783 108.800 0.110 0.000 2.225 462 G HA2 -0.297 3.665 3.960 0.002 0.000 0.267 462 G HA3 -0.297 3.665 3.960 0.002 0.000 0.267 462 G C 0.837 175.785 174.900 0.080 0.000 1.024 462 G CA 0.836 45.986 45.100 0.082 0.000 0.784 462 G HN 0.777 nan 8.290 nan 0.000 0.507 463 R N -0.699 119.858 120.500 0.094 0.000 2.280 463 R HA 0.096 4.437 4.340 0.002 0.000 0.195 463 R C 0.688 177.035 176.300 0.079 0.000 0.935 463 R CA 0.269 56.425 56.100 0.093 0.000 1.033 463 R CB 0.227 30.587 30.300 0.100 0.000 0.964 463 R HN 0.280 nan 8.270 nan 0.000 0.489 464 N N 1.054 119.796 118.700 0.070 0.000 2.476 464 N HA 0.151 4.892 4.740 0.002 0.000 0.257 464 N C -2.206 173.332 175.510 0.047 0.000 0.970 464 N CA -2.404 50.680 53.050 0.056 0.000 0.938 464 N CB 1.844 40.362 38.487 0.051 0.000 1.144 464 N HN -0.239 nan 8.380 nan 0.000 0.500 465 P HA -0.059 nan 4.420 nan 0.000 0.219 465 P C 0.665 177.982 177.300 0.028 0.000 1.146 465 P CA 0.994 64.115 63.100 0.035 0.000 0.808 465 P CB 0.336 32.057 31.700 0.035 0.000 0.779 466 A N -1.143 121.693 122.820 0.027 0.000 2.067 466 A HA -0.087 4.235 4.320 0.002 0.000 0.217 466 A C 1.459 179.055 177.584 0.020 0.000 1.156 466 A CA 0.547 52.596 52.037 0.020 0.000 0.683 466 A CB -0.720 18.290 19.000 0.017 0.000 0.808 466 A HN 0.173 nan 8.150 nan 0.000 0.455 467 Q N 0.263 120.079 119.800 0.027 0.000 2.398 467 Q HA 0.251 4.593 4.340 0.002 0.000 0.251 467 Q C -0.231 175.791 176.000 0.038 0.000 0.999 467 Q CA -0.194 55.627 55.803 0.030 0.000 0.874 467 Q CB 0.644 29.402 28.738 0.034 0.000 1.215 467 Q HN 0.532 nan 8.270 nan 0.000 0.470 468 E N 1.930 122.149 120.200 0.033 0.000 2.452 468 E HA -0.032 4.319 4.350 0.002 0.000 0.197 468 E C -0.607 176.018 176.600 0.042 0.000 1.022 468 E CA 0.330 56.750 56.400 0.033 0.000 0.890 468 E CB 0.643 30.357 29.700 0.023 0.000 0.918 468 E HN 0.607 nan 8.360 nan 0.000 0.496 469 D N 0.514 120.945 120.400 0.052 0.000 3.068 469 D HA 0.135 4.776 4.640 0.002 0.000 0.327 469 D C -0.589 175.769 176.300 0.097 0.000 1.361 469 D CA -0.475 53.565 54.000 0.066 0.000 0.877 469 D CB -0.034 40.802 40.800 0.060 0.000 1.088 469 D HN -0.266 nan 8.370 nan 0.000 0.489 470 D N 0.793 121.252 120.400 0.098 0.000 2.341 470 D HA 0.226 4.868 4.640 0.002 0.000 0.245 470 D C 0.166 176.537 176.300 0.120 0.000 1.106 470 D CA 0.154 54.227 54.000 0.122 0.000 0.905 470 D CB 0.945 41.817 40.800 0.120 0.000 1.202 470 D HN 0.200 nan 8.370 nan 0.000 0.426 471 Q N 0.662 120.532 119.800 0.117 0.000 2.337 471 Q HA 0.376 4.717 4.340 0.002 0.000 0.266 471 Q C -1.282 174.820 176.000 0.171 0.000 1.023 471 Q CA -0.933 54.926 55.803 0.093 0.000 0.829 471 Q CB 2.431 31.157 28.738 -0.021 0.000 1.306 471 Q HN 0.472 nan 8.270 nan 0.000 0.449 472 Y N 2.052 122.396 120.300 0.074 0.000 2.376 472 Y HA 0.422 4.973 4.550 0.001 0.000 0.326 472 Y C -1.419 174.580 175.900 0.165 0.000 0.970 472 Y CA -0.818 57.360 58.100 0.130 0.000 1.248 472 Y CB 0.883 39.451 38.460 0.180 0.000 1.117 472 Y HN 0.358 nan 8.280 nan 0.000 0.476 473 V N 8.765 128.505 119.914 -0.289 0.000 2.350 473 V HA 0.397 4.519 4.120 0.002 0.000 0.276 473 V C -0.417 175.397 176.094 -0.467 0.000 1.028 473 V CA -0.519 61.559 62.300 -0.370 0.000 0.860 473 V CB -0.119 31.497 31.823 -0.345 0.000 0.990 473 V HN 0.622 nan 8.190 nan 0.000 0.453 474 F N 2.179 121.810 119.950 -0.532 0.000 2.631 474 F HA 0.895 5.422 4.527 0.001 0.000 0.328 474 F C -0.223 175.468 175.800 -0.183 0.000 1.067 474 F CA -1.271 56.482 58.000 -0.411 0.000 0.969 474 F CB 2.097 40.857 39.000 -0.400 0.000 1.332 474 F HN 0.277 nan 8.300 nan 0.000 0.490 475 S N 1.076 116.794 115.700 0.031 0.000 2.647 475 S HA 0.698 5.169 4.470 0.002 0.000 0.300 475 S C -0.348 174.351 174.600 0.165 0.000 1.129 475 S CA 0.251 58.446 58.200 -0.009 0.000 1.029 475 S CB 0.365 63.563 63.200 -0.003 0.000 1.007 475 S HN 2.060 nan 8.310 nan 0.000 0.484 476 G N 4.035 112.938 108.800 0.172 0.000 2.781 476 G HA2 -0.119 3.842 3.960 0.002 0.000 0.683 476 G HA3 -0.119 3.842 3.960 0.002 0.000 0.683 476 G C -1.221 173.830 174.900 0.252 0.000 1.390 476 G CA -0.730 44.480 45.100 0.183 0.000 0.850 476 G HN 0.660 nan 8.290 nan 0.000 0.557 477 D N 1.568 122.068 120.400 0.167 0.000 2.341 477 D HA 0.534 5.175 4.640 0.002 0.000 0.245 477 D C -1.221 175.126 176.300 0.079 0.000 1.106 477 D CA -0.380 53.697 54.000 0.128 0.000 0.905 477 D CB 1.165 42.024 40.800 0.099 0.000 1.202 477 D HN 0.339 nan 8.370 nan 0.000 0.426 478 P HA 0.255 nan 4.420 nan 0.000 0.276 478 P C -0.787 176.529 177.300 0.026 0.000 1.261 478 P CA -0.693 62.416 63.100 0.014 0.000 0.800 478 P CB 0.837 32.512 31.700 -0.042 0.000 1.066 479 L N 1.193 122.435 121.223 0.033 0.000 2.316 479 L HA 0.334 4.676 4.340 0.002 0.000 0.280 479 L C 1.490 178.387 176.870 0.046 0.000 1.006 479 L CA -0.295 54.569 54.840 0.040 0.000 0.836 479 L CB 0.875 42.962 42.059 0.047 0.000 1.221 479 L HN 0.343 nan 8.230 nan 0.000 0.418 480 K N 3.145 123.568 120.400 0.039 0.000 2.057 480 K HA -0.086 4.236 4.320 0.002 0.000 0.206 480 K C 0.580 177.221 176.600 0.068 0.000 1.050 480 K CA 0.760 57.073 56.287 0.044 0.000 0.935 480 K CB 0.089 32.606 32.500 0.027 0.000 0.715 480 K HN 0.613 nan 8.250 nan 0.000 0.439 481 N N 2.330 121.068 118.700 0.063 0.000 2.416 481 N HA -0.074 4.668 4.740 0.002 0.000 0.265 481 N C -1.071 174.510 175.510 0.118 0.000 1.195 481 N CA 0.188 53.283 53.050 0.074 0.000 0.943 481 N CB 0.760 39.277 38.487 0.050 0.000 1.115 481 N HN 0.282 nan 8.380 nan 0.000 0.481 482 D N 1.817 122.330 120.400 0.188 0.000 2.804 482 D HA 0.072 4.713 4.640 0.002 0.000 0.308 482 D C 0.109 176.646 176.300 0.396 0.000 1.371 482 D CA -0.122 54.045 54.000 0.278 0.000 0.823 482 D CB -0.240 40.762 40.800 0.336 0.000 1.126 482 D HN 0.515 nan 8.370 nan 0.000 0.467 483 E N 0.620 120.959 120.200 0.232 0.000 2.274 483 E HA -0.119 4.232 4.350 0.002 0.000 0.194 483 E C 0.950 177.684 176.600 0.223 0.000 0.996 483 E CA 1.113 57.629 56.400 0.193 0.000 0.840 483 E CB 0.234 29.960 29.700 0.043 0.000 0.772 483 E HN 0.384 nan 8.360 nan 0.000 0.491 484 D N -0.670 119.820 120.400 0.151 0.000 2.349 484 D HA -0.101 4.540 4.640 0.002 0.000 0.215 484 D C 0.319 176.640 176.300 0.036 0.000 1.016 484 D CA 0.014 54.062 54.000 0.078 0.000 0.870 484 D CB -0.581 40.233 40.800 0.023 0.000 0.917 484 D HN 0.196 nan 8.370 nan 0.000 0.524 485 H N -0.133 118.890 119.070 -0.077 0.000 2.848 485 H HA 0.348 4.905 4.556 0.002 0.000 0.341 485 H C 1.374 176.494 175.328 -0.346 0.000 1.060 485 H CA 0.228 56.072 56.048 -0.341 0.000 1.444 485 H CB 1.457 30.776 29.762 -0.738 0.000 1.446 485 H HN 0.021 nan 8.280 nan 0.000 0.583 486 A N 4.473 127.221 122.820 -0.120 0.000 2.070 486 A HA -0.205 4.116 4.320 0.002 0.000 0.220 486 A C 1.991 179.577 177.584 0.003 0.000 1.159 486 A CA 1.528 53.524 52.037 -0.069 0.000 0.656 486 A CB -0.923 17.977 19.000 -0.167 0.000 0.800 486 A HN 1.021 nan 8.150 nan 0.000 0.453 487 H N -3.659 115.418 119.070 0.012 0.000 2.421 487 H HA -0.189 4.368 4.556 0.002 0.000 0.298 487 H C 1.947 177.079 175.328 -0.327 0.000 1.087 487 H CA 1.088 56.936 56.048 -0.332 0.000 1.330 487 H CB -0.480 28.862 29.762 -0.701 0.000 1.388 487 H HN 0.715 nan 8.280 nan 0.000 0.526 488 W N 2.066 123.520 121.300 0.257 0.000 2.358 488 W HA -0.104 4.557 4.660 0.002 0.000 0.303 488 W C 2.699 179.254 176.519 0.059 0.000 1.208 488 W CA 1.168 58.596 57.345 0.138 0.000 1.274 488 W CB -0.284 29.253 29.460 0.128 0.000 1.138 488 W HN 0.101 nan 8.180 nan 0.000 0.515 489 T N 0.295 114.993 114.554 0.240 0.000 2.777 489 T HA -0.175 4.176 4.350 0.002 0.000 0.266 489 T C 1.323 175.959 174.700 -0.107 0.000 1.040 489 T CA 1.590 63.739 62.100 0.083 0.000 1.141 489 T CB -0.319 68.592 68.868 0.070 0.000 0.868 489 T HN 0.237 nan 8.240 nan 0.000 0.444 490 E N 1.129 121.298 120.200 -0.052 0.000 2.150 490 E HA 0.004 4.355 4.350 0.002 0.000 0.193 490 E C 2.528 179.085 176.600 -0.072 0.000 0.985 490 E CA 0.770 57.116 56.400 -0.090 0.000 0.814 490 E CB -0.179 29.509 29.700 -0.020 0.000 0.752 490 E HN 0.472 nan 8.360 nan 0.000 0.466 491 A N 1.708 124.516 122.820 -0.020 0.000 1.933 491 A HA -0.178 4.143 4.320 0.002 0.000 0.218 491 A C 2.048 179.653 177.584 0.034 0.000 1.175 491 A CA 1.137 53.180 52.037 0.010 0.000 0.628 491 A CB -0.128 18.908 19.000 0.060 0.000 0.814 491 A HN -0.048 nan 8.150 nan 0.000 0.444 492 K N -0.751 119.677 120.400 0.046 0.000 2.103 492 K HA 0.026 4.348 4.320 0.002 0.000 0.204 492 K C 2.014 178.630 176.600 0.026 0.000 1.052 492 K CA 1.276 57.626 56.287 0.105 0.000 0.945 492 K CB -0.377 32.283 32.500 0.266 0.000 0.722 492 K HN 0.593 nan 8.250 nan 0.000 0.443 493 M N 0.584 119.994 119.600 -0.316 0.000 2.108 493 M HA -0.181 4.301 4.480 0.002 0.000 0.261 493 M C 2.177 178.440 176.300 -0.062 0.000 1.066 493 M CA 1.542 56.546 55.300 -0.494 0.000 1.107 493 M CB -0.360 31.783 32.600 -0.762 0.000 1.356 493 M HN 0.029 nan 8.290 nan 0.000 0.406 494 L N -0.629 120.632 121.223 0.064 0.000 2.027 494 L HA -0.200 4.141 4.340 0.002 0.000 0.206 494 L C 2.467 179.385 176.870 0.079 0.000 1.074 494 L CA 0.756 55.684 54.840 0.147 0.000 0.745 494 L CB -0.694 41.397 42.059 0.053 0.000 0.898 494 L HN 0.273 nan 8.230 nan 0.000 0.433 495 L N 0.002 121.251 121.223 0.044 0.000 2.093 495 L HA -0.172 4.169 4.340 0.002 0.000 0.208 495 L C 1.796 178.656 176.870 -0.016 0.000 1.085 495 L CA 1.704 56.561 54.840 0.028 0.000 0.755 495 L CB -0.645 41.448 42.059 0.056 0.000 0.904 495 L HN 0.177 nan 8.230 nan 0.000 0.435 496 D N -0.340 120.065 120.400 0.008 0.000 2.384 496 D HA -0.104 4.537 4.640 0.002 0.000 0.222 496 D C 0.999 177.236 176.300 -0.105 0.000 0.976 496 D CA 0.721 54.700 54.000 -0.034 0.000 0.915 496 D CB -0.100 40.737 40.800 0.062 0.000 0.896 496 D HN 0.453 nan 8.370 nan 0.000 0.523 497 N N -0.297 118.372 118.700 -0.051 0.000 2.197 497 N HA 0.146 4.888 4.740 0.002 0.000 0.228 497 N C -0.095 175.439 175.510 0.040 0.000 1.212 497 N CA -0.087 52.983 53.050 0.034 0.000 0.883 497 N CB 1.737 40.340 38.487 0.193 0.000 1.107 497 N HN 0.163 nan 8.380 nan 0.000 0.519 498 I N 0.940 121.442 120.570 -0.114 0.000 2.412 498 I HA 0.311 4.482 4.170 0.002 0.000 0.296 498 I C -0.969 175.043 176.117 -0.174 0.000 0.987 498 I CA -0.686 60.590 61.300 -0.039 0.000 1.180 498 I CB 0.906 38.883 38.000 -0.039 0.000 1.340 498 I HN -0.135 nan 8.210 nan 0.000 0.455 499 Y N 2.269 122.619 120.300 0.083 0.000 2.462 499 Y HA 0.408 4.959 4.550 0.002 0.000 0.346 499 Y C 0.606 176.611 175.900 0.174 0.000 0.976 499 Y CA -1.150 57.016 58.100 0.110 0.000 1.044 499 Y CB 1.877 40.379 38.460 0.069 0.000 1.230 499 Y HN 0.571 nan 8.280 nan 0.000 0.455 500 T N -1.211 113.538 114.554 0.326 0.000 2.828 500 T HA 0.202 4.553 4.350 0.002 0.000 0.290 500 T C -2.042 172.780 174.700 0.203 0.000 1.019 500 T CA -1.708 60.559 62.100 0.279 0.000 1.031 500 T CB 1.170 70.116 68.868 0.131 0.000 1.001 500 T HN 0.368 nan 8.240 nan 0.000 0.531 501 P HA 0.036 nan 4.420 nan 0.000 0.225 501 P C 0.895 178.239 177.300 0.075 0.000 1.148 501 P CA 0.686 63.846 63.100 0.101 0.000 0.779 501 P CB 0.029 31.779 31.700 0.082 0.000 0.780 502 E N -1.435 118.812 120.200 0.078 0.000 2.435 502 E HA 0.166 4.517 4.350 0.002 0.000 0.195 502 E C 1.592 178.238 176.600 0.075 0.000 1.029 502 E CA 0.904 57.340 56.400 0.060 0.000 0.865 502 E CB -0.633 29.095 29.700 0.047 0.000 0.833 502 E HN 0.206 nan 8.360 nan 0.000 0.510 503 G N 0.142 109.013 108.800 0.118 0.000 2.195 503 G HA2 -0.253 3.708 3.960 0.002 0.000 0.224 503 G HA3 -0.253 3.708 3.960 0.002 0.000 0.224 503 G C 0.263 175.300 174.900 0.229 0.000 0.990 503 G CA -0.142 45.053 45.100 0.158 0.000 0.639 503 G HN 0.208 nan 8.290 nan 0.000 0.514 504 I N 1.999 122.662 120.570 0.155 0.000 2.529 504 I HA 0.305 4.476 4.170 0.002 0.000 0.284 504 I C 0.960 177.127 176.117 0.083 0.000 1.082 504 I CA -0.388 60.977 61.300 0.108 0.000 1.406 504 I CB 0.881 38.913 38.000 0.055 0.000 1.405 504 I HN 0.020 nan 8.210 nan 0.000 0.548 505 I N 7.967 128.534 120.570 -0.006 0.000 2.371 505 I HA 0.226 4.397 4.170 0.002 0.000 0.290 505 I C -2.046 174.049 176.117 -0.037 0.000 1.028 505 I CA -1.734 59.490 61.300 -0.126 0.000 1.345 505 I CB 0.580 38.441 38.000 -0.232 0.000 1.407 505 I HN 0.270 nan 8.210 nan 0.000 0.501 506 P HA 0.109 nan 4.420 nan 0.000 0.272 506 P C -0.332 176.986 177.300 0.031 0.000 1.230 506 P CA -0.284 62.835 63.100 0.031 0.000 0.788 506 P CB 0.526 32.281 31.700 0.092 0.000 0.949 507 T N -0.790 113.789 114.554 0.042 0.000 2.944 507 T HA 0.517 4.869 4.350 0.002 0.000 0.284 507 T C 0.347 175.104 174.700 0.094 0.000 1.010 507 T CA -0.936 61.195 62.100 0.051 0.000 1.025 507 T CB 0.276 69.164 68.868 0.034 0.000 1.079 507 T HN 0.103 nan 8.240 nan 0.000 0.516 508 L N 1.431 122.714 121.223 0.099 0.000 2.483 508 L HA 0.218 4.560 4.340 0.002 0.000 0.275 508 L C 0.703 177.694 176.870 0.200 0.000 1.220 508 L CA -0.785 54.145 54.840 0.150 0.000 0.833 508 L CB -0.041 42.092 42.059 0.123 0.000 1.102 508 L HN 0.635 nan 8.230 nan 0.000 0.490 509 F N 1.960 121.969 119.950 0.098 0.000 2.590 509 F HA 0.094 4.622 4.527 0.002 0.000 0.389 509 F C 1.422 177.263 175.800 0.069 0.000 1.049 509 F CA 0.024 58.093 58.000 0.116 0.000 1.199 509 F CB 0.216 39.335 39.000 0.199 0.000 1.058 509 F HN 0.636 nan 8.300 nan 0.000 0.556 510 G N 6.845 115.474 108.800 -0.285 0.000 2.913 510 G HA2 -0.368 3.593 3.960 0.002 0.000 0.269 510 G HA3 -0.368 3.593 3.960 0.002 0.000 0.269 510 G C -0.710 173.940 174.900 -0.418 0.000 1.091 510 G CA 1.155 46.018 45.100 -0.394 0.000 0.753 510 G HN 0.628 nan 8.290 nan 0.000 0.776 511 P HA 0.024 nan 4.420 nan 0.000 0.222 511 P C 1.164 178.316 177.300 -0.248 0.000 1.142 511 P CA 1.446 64.328 63.100 -0.364 0.000 0.788 511 P CB -0.007 31.482 31.700 -0.351 0.000 0.767 512 E N -1.702 118.372 120.200 -0.210 0.000 2.501 512 E HA 0.109 4.460 4.350 0.002 0.000 0.201 512 E C 0.385 176.874 176.600 -0.184 0.000 1.016 512 E CA -0.255 56.039 56.400 -0.176 0.000 0.920 512 E CB 0.231 29.970 29.700 0.065 0.000 1.023 512 E HN 0.266 nan 8.360 nan 0.000 0.474 513 R N 1.618 122.027 120.500 -0.151 0.000 2.539 513 R HA 0.072 4.414 4.340 0.002 0.000 0.275 513 R C 0.071 176.280 176.300 -0.151 0.000 1.077 513 R CA -0.144 55.889 56.100 -0.113 0.000 1.097 513 R CB 0.422 30.671 30.300 -0.086 0.000 1.018 513 R HN 0.005 nan 8.270 nan 0.000 0.483 514 E N 1.282 121.413 120.200 -0.116 0.000 2.476 514 E HA -0.235 4.116 4.350 0.002 0.000 0.251 514 E C 0.222 176.708 176.600 -0.191 0.000 1.130 514 E CA 0.731 57.060 56.400 -0.118 0.000 0.736 514 E CB -0.673 28.970 29.700 -0.096 0.000 1.298 514 E HN 0.562 nan 8.360 nan 0.000 0.400 515 K N -0.484 119.739 120.400 -0.295 0.000 2.137 515 K HA 0.008 4.329 4.320 0.002 0.000 0.202 515 K C 1.356 177.797 176.600 -0.265 0.000 1.052 515 K CA 1.447 57.429 56.287 -0.508 0.000 0.961 515 K CB 0.221 32.000 32.500 -1.202 0.000 0.741 515 K HN 0.478 nan 8.250 nan 0.000 0.452 516 T N -1.542 112.960 114.554 -0.086 0.000 2.908 516 T HA 0.363 4.714 4.350 0.002 0.000 0.290 516 T C -0.368 174.341 174.700 0.016 0.000 1.034 516 T CA -0.903 61.210 62.100 0.021 0.000 1.010 516 T CB 2.102 71.047 68.868 0.128 0.000 1.068 516 T HN -0.262 nan 8.240 nan 0.000 0.481 517 Q N 1.346 121.156 119.800 0.017 0.000 2.664 517 Q HA 0.606 4.947 4.340 0.002 0.000 0.223 517 Q C -0.421 175.588 176.000 0.014 0.000 1.298 517 Q CA 0.051 55.856 55.803 0.003 0.000 0.965 517 Q CB 0.012 28.748 28.738 -0.003 0.000 1.510 517 Q HN 0.878 nan 8.270 nan 0.000 0.567 518 A N 2.799 125.627 122.820 0.013 0.000 2.318 518 A HA 0.599 4.920 4.320 0.002 0.000 0.317 518 A C -0.490 177.051 177.584 -0.073 0.000 1.159 518 A CA -0.823 51.207 52.037 -0.012 0.000 0.799 518 A CB 0.547 19.603 19.000 0.092 0.000 1.194 518 A HN 0.678 nan 8.150 nan 0.000 0.479 519 I N 2.351 122.842 120.570 -0.133 0.000 2.752 519 I HA -0.009 4.163 4.170 0.002 0.000 0.287 519 I C -0.068 175.957 176.117 -0.154 0.000 1.188 519 I CA 0.055 61.277 61.300 -0.130 0.000 1.427 519 I CB 0.321 38.238 38.000 -0.138 0.000 1.365 519 I HN 0.537 nan 8.210 nan 0.000 0.585 520 D N 5.696 126.037 120.400 -0.098 0.000 2.425 520 D HA 0.150 4.791 4.640 0.002 0.000 0.247 520 D C 1.167 177.408 176.300 -0.098 0.000 1.147 520 D CA 0.760 54.713 54.000 -0.078 0.000 0.879 520 D CB 1.147 41.919 40.800 -0.046 0.000 1.179 520 D HN 0.964 nan 8.370 nan 0.000 0.456 521 G N 2.881 111.623 108.800 -0.095 0.000 2.155 521 G HA2 -0.372 3.589 3.960 0.002 0.000 0.257 521 G HA3 -0.372 3.589 3.960 0.002 0.000 0.257 521 G C 0.815 175.631 174.900 -0.141 0.000 0.983 521 G CA 0.791 45.838 45.100 -0.088 0.000 0.676 521 G HN 0.687 nan 8.290 nan 0.000 0.528 522 E N -0.762 119.263 120.200 -0.291 0.000 2.482 522 E HA 0.242 4.593 4.350 0.002 0.000 0.196 522 E C 1.280 177.575 176.600 -0.509 0.000 1.047 522 E CA 0.475 56.623 56.400 -0.421 0.000 0.869 522 E CB -0.153 29.216 29.700 -0.551 0.000 0.836 522 E HN 0.437 nan 8.360 nan 0.000 0.520 523 F N 1.084 120.970 119.950 -0.107 0.000 2.639 523 F HA 0.312 4.840 4.527 0.002 0.000 0.302 523 F C 0.764 176.537 175.800 -0.045 0.000 1.097 523 F CA -0.780 57.112 58.000 -0.180 0.000 1.294 523 F CB 0.170 38.900 39.000 -0.449 0.000 1.027 523 F HN -0.132 nan 8.300 nan 0.000 0.550 524 R N 1.982 122.535 120.500 0.089 0.000 2.421 524 R HA 0.330 4.672 4.340 0.002 0.000 0.305 524 R C -0.754 175.599 176.300 0.089 0.000 1.039 524 R CA 0.071 56.217 56.100 0.076 0.000 1.003 524 R CB 0.168 30.497 30.300 0.048 0.000 0.959 524 R HN 0.223 nan 8.270 nan 0.000 0.427 525 L N 4.191 125.464 121.223 0.084 0.000 2.344 525 L HA 0.525 4.866 4.340 0.002 0.000 0.272 525 L C 0.347 177.255 176.870 0.063 0.000 1.035 525 L CA -1.086 53.775 54.840 0.035 0.000 0.807 525 L CB 1.509 43.548 42.059 -0.033 0.000 1.237 525 L HN 0.443 nan 8.230 nan 0.000 0.442 526 R N 1.092 121.609 120.500 0.028 0.000 2.346 526 R HA 0.433 4.774 4.340 0.002 0.000 0.311 526 R C 0.595 176.909 176.300 0.023 0.000 0.983 526 R CA 0.404 56.522 56.100 0.030 0.000 0.880 526 R CB 1.225 31.533 30.300 0.013 0.000 1.100 526 R HN 0.879 nan 8.270 nan 0.000 0.453 527 G N 2.877 111.690 108.800 0.021 0.000 2.690 527 G HA2 -0.451 3.511 3.960 0.002 0.000 0.334 527 G HA3 -0.451 3.511 3.960 0.002 0.000 0.334 527 G C 1.006 175.919 174.900 0.023 0.000 1.250 527 G CA 0.815 45.922 45.100 0.012 0.000 0.994 527 G HN 0.707 nan 8.290 nan 0.000 0.549 528 E N 0.359 120.571 120.200 0.021 0.000 2.160 528 E HA -0.178 4.173 4.350 0.002 0.000 0.195 528 E C 2.630 179.253 176.600 0.040 0.000 0.991 528 E CA 1.597 58.015 56.400 0.030 0.000 0.810 528 E CB -0.208 29.510 29.700 0.029 0.000 0.742 528 E HN 0.709 nan 8.360 nan 0.000 0.466 529 Q N -0.145 119.670 119.800 0.024 0.000 2.124 529 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 529 Q C 2.282 178.315 176.000 0.055 0.000 0.977 529 Q CA 1.206 57.014 55.803 0.008 0.000 0.850 529 Q CB -0.118 28.595 28.738 -0.042 0.000 0.901 529 Q HN 0.170 nan 8.270 nan 0.000 0.429 530 R N 1.147 121.698 120.500 0.085 0.000 2.073 530 R HA -0.126 4.215 4.340 0.002 0.000 0.229 530 R C 2.200 178.608 176.300 0.180 0.000 1.120 530 R CA 1.362 57.564 56.100 0.170 0.000 0.967 530 R CB 0.015 30.409 30.300 0.156 0.000 0.862 530 R HN 0.012 nan 8.270 nan 0.000 0.436 531 K N -0.341 120.120 120.400 0.102 0.000 2.057 531 K HA -0.111 4.210 4.320 0.002 0.000 0.207 531 K C 1.601 178.244 176.600 0.071 0.000 1.049 531 K CA 2.016 58.341 56.287 0.064 0.000 0.931 531 K CB -0.028 32.495 32.500 0.039 0.000 0.714 531 K HN 0.148 nan 8.250 nan 0.000 0.440 532 T N 0.960 115.579 114.554 0.108 0.000 2.737 532 T HA -0.147 4.204 4.350 0.002 0.000 0.265 532 T C 1.378 176.184 174.700 0.176 0.000 1.038 532 T CA 1.270 63.458 62.100 0.146 0.000 1.144 532 T CB -0.453 68.498 68.868 0.138 0.000 0.866 532 T HN 0.282 nan 8.240 nan 0.000 0.434 533 F N 2.403 122.351 119.950 -0.003 0.000 2.087 533 F HA -0.192 4.337 4.527 0.002 0.000 0.299 533 F C 2.202 178.000 175.800 -0.004 0.000 1.100 533 F CA 0.881 58.868 58.000 -0.022 0.000 1.226 533 F CB -0.934 38.054 39.000 -0.020 0.000 0.983 533 F HN -0.051 nan 8.300 nan 0.000 0.479 534 V N 0.537 120.366 119.914 -0.143 0.000 2.307 534 V HA -0.272 3.849 4.120 0.002 0.000 0.245 534 V C 2.345 178.332 176.094 -0.179 0.000 1.045 534 V CA 2.199 64.346 62.300 -0.256 0.000 1.024 534 V CB -0.793 30.951 31.823 -0.132 0.000 0.651 534 V HN 0.330 nan 8.190 nan 0.000 0.449 535 E N 0.138 120.268 120.200 -0.117 0.000 2.070 535 E HA -0.254 4.097 4.350 0.002 0.000 0.197 535 E C 2.195 178.742 176.600 -0.090 0.000 1.004 535 E CA 1.554 57.824 56.400 -0.216 0.000 0.805 535 E CB -0.289 29.217 29.700 -0.324 0.000 0.744 535 E HN 0.505 nan 8.360 nan 0.000 0.451 536 L N 0.025 121.332 121.223 0.140 0.000 2.131 536 L HA -0.178 4.164 4.340 0.002 0.000 0.210 536 L C 2.486 179.410 176.870 0.089 0.000 1.092 536 L CA 0.887 55.906 54.840 0.298 0.000 0.759 536 L CB -0.216 41.990 42.059 0.246 0.000 0.903 536 L HN 0.209 nan 8.230 nan 0.000 0.435 537 M N -1.357 118.200 119.600 -0.071 0.000 2.216 537 M HA -0.108 4.373 4.480 0.002 0.000 0.264 537 M C 2.414 178.672 176.300 -0.069 0.000 1.080 537 M CA 1.417 56.645 55.300 -0.119 0.000 1.153 537 M CB -0.152 32.290 32.600 -0.264 0.000 1.356 537 M HN -0.003 nan 8.290 nan 0.000 0.432 538 R N -0.039 120.408 120.500 -0.087 0.000 2.075 538 R HA 0.077 4.418 4.340 0.002 0.000 0.226 538 R C 2.152 178.438 176.300 -0.024 0.000 1.114 538 R CA 1.298 57.357 56.100 -0.068 0.000 0.972 538 R CB -0.096 30.145 30.300 -0.097 0.000 0.869 538 R HN 0.255 nan 8.270 nan 0.000 0.437 539 R N -1.759 118.726 120.500 -0.025 0.000 2.105 539 R HA 0.179 4.520 4.340 0.002 0.000 0.214 539 R C 2.069 178.528 176.300 0.264 0.000 1.091 539 R CA 1.048 57.176 56.100 0.046 0.000 1.007 539 R CB -0.147 30.064 30.300 -0.149 0.000 0.912 539 R HN 0.285 nan 8.270 nan 0.000 0.450 540 G N 0.824 109.861 108.800 0.395 0.000 2.511 540 G HA2 -0.158 3.803 3.960 0.002 0.000 0.217 540 G HA3 -0.158 3.803 3.960 0.002 0.000 0.217 540 G C 0.014 175.016 174.900 0.171 0.000 1.133 540 G CA 0.346 45.742 45.100 0.493 0.000 0.792 540 G HN 0.246 nan 8.290 nan 0.000 0.539 541 D N -0.852 119.608 120.400 0.100 0.000 2.945 541 D HA -0.140 4.502 4.640 0.002 0.000 0.225 541 D C 0.416 176.708 176.300 -0.014 0.000 1.158 541 D CA 0.618 54.641 54.000 0.039 0.000 0.805 541 D CB -1.528 39.314 40.800 0.069 0.000 1.098 541 D HN 0.320 nan 8.370 nan 0.000 0.426 542 L N -0.017 121.176 121.223 -0.050 0.000 2.375 542 L HA 0.392 4.733 4.340 0.002 0.000 0.271 542 L C -1.694 175.146 176.870 -0.051 0.000 1.107 542 L CA -1.712 53.081 54.840 -0.078 0.000 0.806 542 L CB 0.417 42.407 42.059 -0.116 0.000 1.146 542 L HN -0.313 nan 8.230 nan 0.000 0.447 543 P HA -0.001 nan 4.420 nan 0.000 0.270 543 P C 0.915 178.234 177.300 0.031 0.000 1.227 543 P CA -0.384 62.713 63.100 -0.005 0.000 0.788 543 P CB 0.611 32.320 31.700 0.015 0.000 0.926 544 V N -0.103 119.837 119.914 0.043 0.000 2.287 544 V HA -0.231 3.890 4.120 0.002 0.000 0.248 544 V C 1.913 178.128 176.094 0.203 0.000 1.053 544 V CA 1.932 64.293 62.300 0.102 0.000 1.027 544 V CB -1.421 30.444 31.823 0.071 0.000 0.646 544 V HN 0.707 nan 8.190 nan 0.000 0.447 545 W N 0.270 121.551 121.300 -0.033 0.000 2.355 545 W HA -0.186 4.475 4.660 0.002 0.000 0.309 545 W C 2.201 178.676 176.519 -0.073 0.000 1.206 545 W CA 1.766 59.073 57.345 -0.064 0.000 1.284 545 W CB -0.272 29.133 29.460 -0.093 0.000 1.145 545 W HN 0.199 nan 8.180 nan 0.000 0.502 546 L N 0.714 122.036 121.223 0.165 0.000 2.027 546 L HA -0.158 4.183 4.340 0.002 0.000 0.206 546 L C 2.502 179.164 176.870 -0.345 0.000 1.074 546 L CA 2.600 57.363 54.840 -0.129 0.000 0.745 546 L CB -1.297 40.824 42.059 0.103 0.000 0.898 546 L HN -0.092 nan 8.230 nan 0.000 0.433 547 S N -1.293 114.340 115.700 -0.111 0.000 2.374 547 S HA -0.283 4.188 4.470 0.002 0.000 0.227 547 S C 1.875 176.483 174.600 0.013 0.000 1.037 547 S CA 1.786 59.975 58.200 -0.018 0.000 1.024 547 S CB -0.766 62.478 63.200 0.073 0.000 0.861 547 S HN 0.642 nan 8.310 nan 0.000 0.456 548 Y N 2.609 122.844 120.300 -0.110 0.000 2.145 548 Y HA -0.143 4.408 4.550 0.002 0.000 0.286 548 Y C 2.114 177.596 175.900 -0.697 0.000 1.145 548 Y CA 1.488 59.300 58.100 -0.481 0.000 1.148 548 Y CB -0.193 37.908 38.460 -0.597 0.000 0.981 548 Y HN -0.015 nan 8.280 nan 0.000 0.507 549 K N -0.138 119.648 120.400 -1.024 0.000 2.063 549 K HA -0.143 4.178 4.320 0.002 0.000 0.208 549 K C 2.148 177.734 176.600 -1.689 0.000 1.048 549 K CA 1.620 56.974 56.287 -1.555 0.000 0.928 549 K CB -0.971 30.227 32.500 -2.170 0.000 0.713 549 K HN 0.331 nan 8.250 nan 0.000 0.442 550 V N 1.445 120.538 119.914 -1.368 0.000 2.307 550 V HA -0.209 3.913 4.120 0.002 0.000 0.245 550 V C 2.532 178.270 176.094 -0.592 0.000 1.045 550 V CA 1.915 63.585 62.300 -1.049 0.000 1.024 550 V CB -0.874 30.404 31.823 -0.909 0.000 0.651 550 V HN 0.287 nan 8.190 nan 0.000 0.449 551 A N 0.898 123.436 122.820 -0.471 0.000 1.883 551 A HA -0.227 4.094 4.320 0.002 0.000 0.217 551 A C 2.519 179.872 177.584 -0.384 0.000 1.186 551 A CA 2.421 54.282 52.037 -0.293 0.000 0.624 551 A CB -0.876 18.028 19.000 -0.161 0.000 0.822 551 A HN 0.692 nan 8.150 nan 0.000 0.444 552 S N -0.378 114.925 115.700 -0.661 0.000 2.515 552 S HA 0.239 4.710 4.470 0.002 0.000 0.231 552 S C 1.641 176.024 174.600 -0.360 0.000 0.987 552 S CA 0.984 58.824 58.200 -0.600 0.000 0.936 552 S CB -0.339 62.264 63.200 -0.994 0.000 0.766 552 S HN 0.880 nan 8.310 nan 0.000 0.528 553 A N 0.613 123.235 122.820 -0.330 0.000 2.251 553 A HA 0.569 4.890 4.320 0.002 0.000 0.209 553 A C 1.729 179.288 177.584 -0.041 0.000 1.187 553 A CA 0.452 52.424 52.037 -0.108 0.000 0.823 553 A CB -1.104 17.929 19.000 0.055 0.000 0.846 553 A HN 1.523 nan 8.150 nan 0.000 0.486 554 G N -0.707 108.045 108.800 -0.080 0.000 2.136 554 G HA2 -0.223 3.739 3.960 0.002 0.000 0.242 554 G HA3 -0.223 3.739 3.960 0.002 0.000 0.242 554 G C 0.077 174.988 174.900 0.018 0.000 0.989 554 G CA 0.262 45.348 45.100 -0.024 0.000 0.682 554 G HN 0.477 nan 8.290 nan 0.000 0.522 555 I N 2.076 122.658 120.570 0.021 0.000 2.474 555 I HA 0.381 4.552 4.170 0.002 0.000 0.287 555 I C 1.310 177.482 176.117 0.091 0.000 1.048 555 I CA 0.049 61.400 61.300 0.084 0.000 1.383 555 I CB 1.333 39.407 38.000 0.123 0.000 1.412 555 I HN 0.361 nan 8.210 nan 0.000 0.531 556 S N 5.141 120.913 115.700 0.119 0.000 2.632 556 S HA 0.112 4.583 4.470 0.002 0.000 0.271 556 S C 0.933 175.652 174.600 0.198 0.000 1.260 556 S CA -0.463 57.824 58.200 0.144 0.000 1.010 556 S CB 0.855 64.128 63.200 0.121 0.000 0.965 556 S HN 0.644 nan 8.310 nan 0.000 0.534 557 Y N 1.912 122.287 120.300 0.124 0.000 2.151 557 Y HA -0.135 4.416 4.550 0.002 0.000 0.284 557 Y C 2.029 178.015 175.900 0.143 0.000 1.166 557 Y CA 2.012 60.212 58.100 0.167 0.000 1.163 557 Y CB -0.139 38.401 38.460 0.132 0.000 0.974 557 Y HN 0.604 nan 8.280 nan 0.000 0.511 558 K N 0.388 120.778 120.400 -0.016 0.000 2.459 558 K HA -0.058 4.263 4.320 0.002 0.000 0.193 558 K C -0.151 176.386 176.600 -0.106 0.000 1.030 558 K CA 0.508 56.712 56.287 -0.139 0.000 1.026 558 K CB -0.366 32.145 32.500 0.018 0.000 0.809 558 K HN 0.306 nan 8.250 nan 0.000 0.504 559 D N 1.446 121.847 120.400 0.002 0.000 2.374 559 D HA 0.029 4.670 4.640 0.002 0.000 0.240 559 D C 0.465 176.827 176.300 0.104 0.000 1.229 559 D CA -0.016 54.022 54.000 0.063 0.000 0.895 559 D CB 0.564 41.438 40.800 0.124 0.000 1.046 559 D HN -0.194 nan 8.370 nan 0.000 0.498 560 R N 3.014 123.499 120.500 -0.025 0.000 2.388 560 R HA 0.040 4.382 4.340 0.002 0.000 0.247 560 R C 1.066 177.272 176.300 -0.156 0.000 0.931 560 R CA -0.100 55.886 56.100 -0.189 0.000 1.082 560 R CB 0.127 30.264 30.300 -0.272 0.000 1.135 560 R HN 0.411 nan 8.270 nan 0.000 0.525 561 E N 1.257 121.504 120.200 0.077 0.000 2.153 561 E HA -0.166 4.186 4.350 0.002 0.000 0.194 561 E C 1.668 178.333 176.600 0.108 0.000 0.988 561 E CA 1.242 57.745 56.400 0.172 0.000 0.811 561 E CB -0.165 29.628 29.700 0.155 0.000 0.746 561 E HN 0.482 nan 8.360 nan 0.000 0.466 562 W N -0.599 120.739 121.300 0.064 0.000 2.387 562 W HA -0.197 4.464 4.660 0.002 0.000 0.272 562 W C 1.146 177.624 176.519 -0.067 0.000 1.224 562 W CA 0.766 58.129 57.345 0.029 0.000 1.210 562 W CB -1.297 28.284 29.460 0.201 0.000 1.125 562 W HN 0.081 nan 8.180 nan 0.000 0.572 563 C N 0.505 119.218 119.300 -0.979 0.000 2.491 563 C HA -0.027 4.435 4.460 0.002 0.000 0.277 563 C C 1.738 176.112 174.990 -1.026 0.000 1.455 563 C CA 0.526 58.764 59.018 -1.300 0.000 1.758 563 C CB -1.941 24.663 27.740 -1.893 0.000 1.745 563 C HN 0.291 nan 8.230 nan 0.000 0.558 564 F N -0.704 119.149 119.950 -0.161 0.000 2.817 564 F HA 0.127 4.656 4.527 0.002 0.000 0.333 564 F C 1.904 177.660 175.800 -0.073 0.000 1.085 564 F CA 0.359 58.287 58.000 -0.120 0.000 1.170 564 F CB -0.659 38.256 39.000 -0.142 0.000 1.066 564 F HN 0.090 nan 8.300 nan 0.000 0.564 565 T N -2.106 112.489 114.554 0.069 0.000 3.134 565 T HA 0.431 4.782 4.350 0.002 0.000 0.260 565 T C 1.055 175.744 174.700 -0.018 0.000 1.027 565 T CA 0.039 62.161 62.100 0.037 0.000 0.913 565 T CB -0.273 68.620 68.868 0.041 0.000 1.046 565 T HN 0.101 nan 8.240 nan 0.000 0.553 566 G N 1.882 110.667 108.800 -0.026 0.000 2.651 566 G HA2 0.425 4.386 3.960 0.002 0.000 0.260 566 G HA3 0.425 4.386 3.960 0.002 0.000 0.260 566 G C -0.022 174.857 174.900 -0.034 0.000 1.216 566 G CA -0.865 44.203 45.100 -0.053 0.000 0.913 566 G HN 0.716 nan 8.290 nan 0.000 0.535 567 E N -0.240 119.938 120.200 -0.038 0.000 2.422 567 E HA 0.091 4.442 4.350 0.002 0.000 0.260 567 E C 1.024 177.616 176.600 -0.013 0.000 1.108 567 E CA -0.429 55.958 56.400 -0.021 0.000 0.943 567 E CB 1.058 30.748 29.700 -0.016 0.000 0.961 567 E HN 0.490 nan 8.360 nan 0.000 0.443 568 R N 1.163 121.657 120.500 -0.011 0.000 2.139 568 R HA -0.180 4.161 4.340 0.002 0.000 0.243 568 R C 1.512 177.805 176.300 -0.012 0.000 1.145 568 R CA 1.713 57.806 56.100 -0.011 0.000 0.976 568 R CB -0.446 29.849 30.300 -0.010 0.000 0.866 568 R HN 0.511 nan 8.270 nan 0.000 0.449 569 N N 0.544 119.240 118.700 -0.008 0.000 2.453 569 N HA -0.087 4.654 4.740 0.002 0.000 0.183 569 N C 0.674 176.177 175.510 -0.013 0.000 1.041 569 N CA 0.838 53.884 53.050 -0.007 0.000 0.900 569 N CB -0.139 38.350 38.487 0.003 0.000 0.961 569 N HN 0.197 nan 8.380 nan 0.000 0.443 570 N N 0.295 118.989 118.700 -0.010 0.000 2.398 570 N HA -0.044 4.698 4.740 0.002 0.000 0.188 570 N C 0.055 175.541 175.510 -0.040 0.000 1.122 570 N CA 0.061 53.104 53.050 -0.012 0.000 0.866 570 N CB -0.089 38.408 38.487 0.017 0.000 0.970 570 N HN 0.292 nan 8.380 nan 0.000 0.462 571 Q N 1.363 121.140 119.800 -0.039 0.000 2.263 571 Q HA 0.003 4.344 4.340 0.002 0.000 0.289 571 Q C -0.406 175.541 176.000 -0.088 0.000 1.061 571 Q CA 0.370 56.147 55.803 -0.044 0.000 0.927 571 Q CB 0.218 28.937 28.738 -0.031 0.000 1.154 571 Q HN 0.070 nan 8.270 nan 0.000 0.378 572 I N 5.842 126.359 120.570 -0.087 0.000 2.395 572 I HA 0.221 4.392 4.170 0.002 0.000 0.289 572 I C 0.015 176.089 176.117 -0.070 0.000 1.023 572 I CA -0.312 60.903 61.300 -0.141 0.000 1.350 572 I CB 0.304 38.249 38.000 -0.091 0.000 1.409 572 I HN 0.676 nan 8.210 nan 0.000 0.507 573 L N 5.574 126.751 121.223 -0.077 0.000 2.329 573 L HA 0.533 4.874 4.340 0.002 0.000 0.279 573 L C -0.027 176.850 176.870 0.011 0.000 1.014 573 L CA -0.552 54.275 54.840 -0.022 0.000 0.814 573 L CB 2.016 44.062 42.059 -0.020 0.000 1.257 573 L HN 0.603 nan 8.230 nan 0.000 0.424 574 E N 3.123 123.341 120.200 0.031 0.000 2.241 574 E HA 0.181 4.532 4.350 0.002 0.000 0.263 574 E C -0.791 175.834 176.600 0.041 0.000 0.882 574 E CA -0.432 55.998 56.400 0.049 0.000 0.769 574 E CB 1.053 30.792 29.700 0.066 0.000 1.185 574 E HN 0.545 nan 8.360 nan 0.000 0.415 575 E N 3.119 123.342 120.200 0.039 0.000 2.360 575 E HA -0.299 4.053 4.350 0.002 0.000 0.238 575 E C -0.472 176.143 176.600 0.026 0.000 1.186 575 E CA 1.355 57.774 56.400 0.032 0.000 0.719 575 E CB -2.029 27.690 29.700 0.032 0.000 1.236 575 E HN 0.959 nan 8.360 nan 0.000 0.386 576 N N -2.179 116.535 118.700 0.022 0.000 2.828 576 N HA -0.245 4.496 4.740 0.002 0.000 0.248 576 N C -0.119 175.399 175.510 0.014 0.000 1.044 576 N CA 1.464 54.523 53.050 0.016 0.000 0.851 576 N CB -0.693 37.803 38.487 0.015 0.000 1.136 576 N HN 0.317 nan 8.380 nan 0.000 0.572 577 M N 0.677 120.289 119.600 0.019 0.000 2.456 577 M HA 0.269 4.750 4.480 0.002 0.000 0.324 577 M C -0.242 176.068 176.300 0.016 0.000 1.124 577 M CA -0.527 54.785 55.300 0.019 0.000 0.959 577 M CB 1.801 34.418 32.600 0.029 0.000 1.692 577 M HN -0.027 nan 8.290 nan 0.000 0.444 578 E N 1.811 122.015 120.200 0.008 0.000 2.328 578 E HA 0.121 4.472 4.350 0.002 0.000 0.265 578 E C -0.768 175.837 176.600 0.009 0.000 1.057 578 E CA -0.213 56.186 56.400 -0.001 0.000 0.916 578 E CB 0.652 30.345 29.700 -0.012 0.000 0.993 578 E HN 0.344 nan 8.360 nan 0.000 0.446 579 V N 4.202 124.125 119.914 0.016 0.000 2.485 579 V HA -0.051 4.070 4.120 0.002 0.000 0.287 579 V C 0.479 176.580 176.094 0.012 0.000 1.022 579 V CA 0.722 63.044 62.300 0.037 0.000 1.067 579 V CB 0.428 32.284 31.823 0.055 0.000 0.967 579 V HN 0.662 nan 8.190 nan 0.000 0.479 580 E N 4.279 124.481 120.200 0.003 0.000 2.207 580 E HA 0.573 4.924 4.350 0.002 0.000 0.270 580 E C -1.057 175.499 176.600 -0.074 0.000 0.927 580 E CA -0.758 55.568 56.400 -0.124 0.000 0.799 580 E CB 1.680 31.194 29.700 -0.309 0.000 1.172 580 E HN 0.435 nan 8.360 nan 0.000 0.404 581 I N 2.360 122.834 120.570 -0.161 0.000 2.474 581 I HA 0.256 4.427 4.170 0.002 0.000 0.294 581 I C -0.597 175.392 176.117 -0.213 0.000 1.005 581 I CA -0.600 60.697 61.300 -0.005 0.000 1.113 581 I CB 1.090 39.181 38.000 0.153 0.000 1.289 581 I HN 0.506 nan 8.210 nan 0.000 0.436 582 W N 5.496 126.766 121.300 -0.049 0.000 2.316 582 W HA 0.245 4.906 4.660 0.002 0.000 0.308 582 W C 0.653 177.123 176.519 -0.081 0.000 1.106 582 W CA -0.398 56.902 57.345 -0.075 0.000 1.262 582 W CB 1.794 31.222 29.460 -0.053 0.000 1.233 582 W HN 0.512 nan 8.180 nan 0.000 0.447 583 T N -0.071 114.483 114.554 -0.000 0.000 2.828 583 T HA 0.199 4.551 4.350 0.002 0.000 0.290 583 T C 1.419 176.124 174.700 0.008 0.000 1.019 583 T CA -0.299 61.779 62.100 -0.036 0.000 1.031 583 T CB 1.479 70.255 68.868 -0.153 0.000 1.001 583 T HN 0.441 nan 8.240 nan 0.000 0.531 584 R N 0.298 120.791 120.500 -0.012 0.000 2.185 584 R HA -0.125 4.216 4.340 0.002 0.000 0.247 584 R C 1.752 178.048 176.300 -0.007 0.000 1.159 584 R CA 1.851 57.946 56.100 -0.008 0.000 0.988 584 R CB -0.144 30.142 30.300 -0.023 0.000 0.871 584 R HN 0.762 nan 8.270 nan 0.000 0.458 585 E N -1.138 119.048 120.200 -0.022 0.000 2.444 585 E HA 0.083 4.435 4.350 0.002 0.000 0.191 585 E C 0.534 177.128 176.600 -0.011 0.000 1.041 585 E CA 0.298 56.685 56.400 -0.022 0.000 0.883 585 E CB 0.841 30.517 29.700 -0.041 0.000 1.024 585 E HN 0.503 nan 8.360 nan 0.000 0.470 586 G N 2.208 111.019 108.800 0.019 0.000 2.143 586 G HA2 -0.308 3.653 3.960 0.002 0.000 0.248 586 G HA3 -0.308 3.653 3.960 0.002 0.000 0.248 586 G C -0.077 174.841 174.900 0.030 0.000 0.991 586 G CA 0.100 45.243 45.100 0.072 0.000 0.689 586 G HN 0.307 nan 8.290 nan 0.000 0.522 587 E N 0.114 120.270 120.200 -0.073 0.000 2.313 587 E HA 0.391 4.742 4.350 0.002 0.000 0.276 587 E C 0.324 176.727 176.600 -0.329 0.000 1.031 587 E CA -0.409 55.880 56.400 -0.186 0.000 0.857 587 E CB 0.713 30.270 29.700 -0.239 0.000 1.040 587 E HN 0.245 nan 8.360 nan 0.000 0.408 588 K N 4.009 124.143 120.400 -0.443 0.000 2.281 588 K HA 0.214 4.535 4.320 0.002 0.000 0.272 588 K C -0.936 175.327 176.600 -0.562 0.000 1.048 588 K CA -0.330 55.507 56.287 -0.750 0.000 0.898 588 K CB 0.440 32.399 32.500 -0.902 0.000 1.128 588 K HN 0.303 nan 8.250 nan 0.000 0.460 589 K N 3.241 123.294 120.400 -0.578 0.000 2.375 589 K HA 0.340 4.661 4.320 0.002 0.000 0.249 589 K C -0.778 175.662 176.600 -0.266 0.000 0.942 589 K CA -1.144 54.851 56.287 -0.485 0.000 0.806 589 K CB 1.906 33.854 32.500 -0.920 0.000 1.227 589 K HN 0.309 nan 8.250 nan 0.000 0.430 590 K N 1.948 122.275 120.400 -0.122 0.000 2.322 590 K HA 0.133 4.454 4.320 0.002 0.000 0.283 590 K C -0.158 176.533 176.600 0.152 0.000 1.042 590 K CA -0.644 55.634 56.287 -0.015 0.000 0.958 590 K CB 0.632 33.114 32.500 -0.029 0.000 0.984 590 K HN 0.358 nan 8.250 nan 0.000 0.473 591 L N 4.149 125.436 121.223 0.106 0.000 2.407 591 L HA 0.090 4.432 4.340 0.002 0.000 0.282 591 L C 0.142 177.021 176.870 0.015 0.000 1.110 591 L CA 0.798 55.675 54.840 0.060 0.000 0.863 591 L CB -0.175 41.897 42.059 0.023 0.000 1.207 591 L HN 0.576 nan 8.230 nan 0.000 0.454 592 R N 6.370 126.863 120.500 -0.013 0.000 2.837 592 R HA 0.370 4.711 4.340 0.002 0.000 0.245 592 R C -2.811 173.483 176.300 -0.011 0.000 1.712 592 R CA -1.271 54.830 56.100 0.001 0.000 1.539 592 R CB 0.916 31.229 30.300 0.021 0.000 1.490 592 R HN 0.387 nan 8.270 nan 0.000 0.667 593 P HA 0.051 nan 4.420 nan 0.000 0.275 593 P C -0.217 177.182 177.300 0.165 0.000 1.228 593 P CA -0.210 62.980 63.100 0.149 0.000 0.786 593 P CB 1.402 33.347 31.700 0.409 0.000 0.927 594 K N 2.161 122.652 120.400 0.151 0.000 2.097 594 K HA -0.051 4.271 4.320 0.002 0.000 0.206 594 K C 0.032 176.383 176.600 -0.416 0.000 1.049 594 K CA 1.161 57.270 56.287 -0.298 0.000 0.933 594 K CB 0.140 32.203 32.500 -0.728 0.000 0.717 594 K HN 0.508 nan 8.250 nan 0.000 0.442 595 W N 1.146 122.640 121.300 0.325 0.000 2.632 595 W HA 0.362 5.023 4.660 0.002 0.000 0.328 595 W C -0.914 175.852 176.519 0.411 0.000 1.044 595 W CA -0.877 56.653 57.345 0.308 0.000 1.225 595 W CB 0.811 30.329 29.460 0.098 0.000 1.396 595 W HN -0.126 nan 8.180 nan 0.000 0.499 596 L N 3.389 124.968 121.223 0.593 0.000 2.272 596 L HA 0.292 4.633 4.340 0.002 0.000 0.289 596 L C -0.155 176.911 176.870 0.328 0.000 1.032 596 L CA -0.031 55.073 54.840 0.441 0.000 0.810 596 L CB 1.125 43.372 42.059 0.314 0.000 1.205 596 L HN 0.264 nan 8.230 nan 0.000 0.422 597 D N 2.565 123.111 120.400 0.244 0.000 2.542 597 D HA 0.301 4.942 4.640 0.002 0.000 0.252 597 D C 0.569 176.661 176.300 -0.348 0.000 1.222 597 D CA -0.370 53.601 54.000 -0.047 0.000 0.895 597 D CB 2.299 43.143 40.800 0.073 0.000 1.207 597 D HN 0.557 nan 8.370 nan 0.000 0.558 598 A N 4.266 126.751 122.820 -0.559 0.000 2.131 598 A HA -0.168 4.153 4.320 0.002 0.000 0.220 598 A C 1.934 179.044 177.584 -0.790 0.000 1.158 598 A CA 1.053 52.415 52.037 -1.126 0.000 0.665 598 A CB -0.160 18.478 19.000 -0.603 0.000 0.795 598 A HN 0.621 nan 8.150 nan 0.000 0.460 599 R N -0.545 119.682 120.500 -0.455 0.000 2.152 599 R HA -0.090 4.251 4.340 0.002 0.000 0.232 599 R C 1.760 177.901 176.300 -0.266 0.000 1.117 599 R CA 1.478 57.401 56.100 -0.295 0.000 0.981 599 R CB -0.398 29.784 30.300 -0.197 0.000 0.870 599 R HN 0.604 nan 8.270 nan 0.000 0.451 600 V N -1.872 117.836 119.914 -0.343 0.000 3.649 600 V HA 0.049 4.170 4.120 0.002 0.000 0.275 600 V C 0.982 177.005 176.094 -0.118 0.000 1.281 600 V CA 0.497 62.621 62.300 -0.292 0.000 1.143 600 V CB -0.568 30.854 31.823 -0.669 0.000 0.892 600 V HN 0.426 nan 8.190 nan 0.000 0.441 601 Y N -2.119 118.124 120.300 -0.096 0.000 2.476 601 Y HA 0.805 5.356 4.550 0.002 0.000 0.261 601 Y C 2.018 177.924 175.900 0.009 0.000 1.077 601 Y CA 0.279 58.378 58.100 -0.003 0.000 1.240 601 Y CB -0.187 38.285 38.460 0.021 0.000 1.317 601 Y HN 0.073 nan 8.280 nan 0.000 0.540 602 A N 1.293 124.044 122.820 -0.114 0.000 1.832 602 A HA -0.115 4.207 4.320 0.002 0.000 0.214 602 A C 0.485 178.086 177.584 0.027 0.000 1.200 602 A CA 1.387 53.407 52.037 -0.029 0.000 0.610 602 A CB -0.949 17.959 19.000 -0.153 0.000 0.842 602 A HN 0.521 nan 8.150 nan 0.000 0.444 603 D N -0.342 120.054 120.400 -0.007 0.000 2.425 603 D HA 0.193 4.835 4.640 0.002 0.000 0.247 603 D C -1.306 175.023 176.300 0.049 0.000 1.147 603 D CA -1.404 52.606 54.000 0.016 0.000 0.879 603 D CB 0.969 41.769 40.800 -0.000 0.000 1.179 603 D HN 0.051 nan 8.370 nan 0.000 0.456 604 P HA -0.211 nan 4.420 nan 0.000 0.216 604 P C 1.410 178.753 177.300 0.072 0.000 1.150 604 P CA 1.401 64.542 63.100 0.068 0.000 0.837 604 P CB 0.095 31.826 31.700 0.051 0.000 0.786 605 M N -0.851 118.782 119.600 0.055 0.000 2.200 605 M HA -0.037 4.444 4.480 0.002 0.000 0.265 605 M C 2.378 178.723 176.300 0.074 0.000 1.066 605 M CA 1.668 57.003 55.300 0.058 0.000 1.127 605 M CB -0.856 31.769 32.600 0.041 0.000 1.379 605 M HN -0.087 nan 8.290 nan 0.000 0.420 606 A N 0.679 123.537 122.820 0.064 0.000 1.908 606 A HA -0.185 4.136 4.320 0.002 0.000 0.218 606 A C 2.090 179.758 177.584 0.139 0.000 1.181 606 A CA 1.418 53.498 52.037 0.072 0.000 0.627 606 A CB -0.836 18.175 19.000 0.018 0.000 0.818 606 A HN 0.426 nan 8.150 nan 0.000 0.445 607 L N -0.397 120.919 121.223 0.155 0.000 2.083 607 L HA -0.134 4.207 4.340 0.002 0.000 0.209 607 L C 2.103 179.105 176.870 0.220 0.000 1.083 607 L CA 2.024 57.004 54.840 0.234 0.000 0.752 607 L CB -0.524 41.663 42.059 0.213 0.000 0.899 607 L HN 0.173 nan 8.230 nan 0.000 0.433 608 K N -0.130 120.362 120.400 0.154 0.000 2.063 608 K HA -0.169 4.152 4.320 0.002 0.000 0.208 608 K C 1.875 178.563 176.600 0.146 0.000 1.048 608 K CA 1.570 57.934 56.287 0.130 0.000 0.928 608 K CB -0.691 31.865 32.500 0.094 0.000 0.713 608 K HN 0.399 nan 8.250 nan 0.000 0.442 609 D N 0.082 120.581 120.400 0.164 0.000 2.117 609 D HA -0.139 4.502 4.640 0.002 0.000 0.197 609 D C 1.688 178.149 176.300 0.269 0.000 0.987 609 D CA 0.720 54.832 54.000 0.186 0.000 0.829 609 D CB -0.242 40.657 40.800 0.165 0.000 0.961 609 D HN 0.086 nan 8.370 nan 0.000 0.460 610 F N 1.608 121.630 119.950 0.120 0.000 2.259 610 F HA -0.005 4.524 4.527 0.002 0.000 0.298 610 F C 1.954 177.847 175.800 0.154 0.000 1.088 610 F CA 0.985 59.069 58.000 0.139 0.000 1.358 610 F CB 0.063 39.128 39.000 0.109 0.000 1.040 610 F HN -0.191 nan 8.300 nan 0.000 0.505 611 K N 0.262 120.702 120.400 0.067 0.000 2.057 611 K HA -0.190 4.131 4.320 0.002 0.000 0.207 611 K C 1.985 178.583 176.600 -0.003 0.000 1.049 611 K CA 1.913 58.190 56.287 -0.016 0.000 0.931 611 K CB -0.264 32.283 32.500 0.079 0.000 0.714 611 K HN 0.337 nan 8.250 nan 0.000 0.440 612 E N 0.177 120.417 120.200 0.066 0.000 2.038 612 E HA -0.224 4.127 4.350 0.002 0.000 0.195 612 E C 1.860 178.488 176.600 0.046 0.000 1.000 612 E CA 1.376 57.818 56.400 0.070 0.000 0.803 612 E CB -0.224 29.541 29.700 0.108 0.000 0.750 612 E HN 0.216 nan 8.360 nan 0.000 0.448 613 F N 1.395 121.310 119.950 -0.059 0.000 2.065 613 F HA -0.268 4.260 4.527 0.002 0.000 0.298 613 F C 2.256 177.907 175.800 -0.249 0.000 1.112 613 F CA 1.768 59.708 58.000 -0.100 0.000 1.212 613 F CB -0.332 38.665 39.000 -0.004 0.000 0.975 613 F HN -0.033 nan 8.300 nan 0.000 0.476 614 A N -1.177 121.459 122.820 -0.307 0.000 2.019 614 A HA -0.147 4.174 4.320 0.002 0.000 0.219 614 A C 2.299 179.794 177.584 -0.148 0.000 1.164 614 A CA 1.771 53.528 52.037 -0.467 0.000 0.644 614 A CB -1.135 17.433 19.000 -0.720 0.000 0.805 614 A HN 0.418 nan 8.150 nan 0.000 0.449 615 S N -1.812 113.836 115.700 -0.088 0.000 2.447 615 S HA 0.236 4.707 4.470 0.002 0.000 0.233 615 S C 1.494 176.051 174.600 -0.071 0.000 1.006 615 S CA 1.180 59.372 58.200 -0.014 0.000 0.957 615 S CB -0.205 63.004 63.200 0.016 0.000 0.773 615 S HN 1.665 nan 8.310 nan 0.000 0.507 616 G N 1.033 109.725 108.800 -0.180 0.000 2.132 616 G HA2 -0.230 3.732 3.960 0.002 0.000 0.234 616 G HA3 -0.230 3.732 3.960 0.002 0.000 0.234 616 G C 0.610 175.440 174.900 -0.117 0.000 0.989 616 G CA 0.145 45.130 45.100 -0.192 0.000 0.676 616 G HN 0.478 nan 8.290 nan 0.000 0.522 617 R N -0.517 119.934 120.500 -0.080 0.000 2.334 617 R HA 0.249 4.590 4.340 0.002 0.000 0.216 617 R C 0.988 177.303 176.300 0.024 0.000 0.905 617 R CA 0.449 56.541 56.100 -0.014 0.000 1.064 617 R CB 0.394 30.701 30.300 0.011 0.000 1.046 617 R HN 0.366 nan 8.270 nan 0.000 0.508 618 K N 0.000 120.406 120.400 0.009 0.000 2.780 618 K HA 0.000 4.321 4.320 0.002 0.000 0.191 618 K CA 0.000 56.363 56.287 0.127 0.000 0.838 618 K CB 0.000 32.668 32.500 0.280 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543