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 2jly_1_A DATA FIRST_RESID 168 DATA SEQUENCE GSAMGEPDYE VDEDIFRKKR LTIMDLHPGA GKTKRILPSI VREALLRRLR DATA SEQUENCE TLILAPTRVV AAEMEEALRG LPIRYQTPAV KSDHTGREIV DLMCHATFTT DATA SEQUENCE RLLSSTRVPN YNLIVMDEAH FTDPCSVAAR GYISTRVEMG EAAAIFMTAT DATA SEQUENCE PPGSTDPFPQ 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 3.955 3.960 -0.008 0.000 0.244 168 G C 0.000 174.936 174.900 0.060 0.000 0.946 168 G CA 0.000 45.135 45.100 0.058 0.000 0.502 169 S N -1.214 114.512 115.700 0.044 0.000 2.607 169 S HA 1.006 5.471 4.470 -0.008 0.000 0.273 169 S C -0.310 174.307 174.600 0.028 0.000 1.148 169 S CA 0.039 58.264 58.200 0.041 0.000 0.833 169 S CB 1.784 65.013 63.200 0.049 0.000 1.130 169 S HN 2.530 nan 8.310 nan 0.000 0.470 170 A N 1.032 123.867 122.820 0.026 0.000 2.567 170 A HA 0.809 5.124 4.320 -0.008 0.000 0.289 170 A C 0.004 177.602 177.584 0.022 0.000 1.177 170 A CA -0.738 51.312 52.037 0.021 0.000 0.694 170 A CB 0.570 19.580 19.000 0.016 0.000 1.292 170 A HN 1.475 nan 8.150 nan 0.000 0.425 171 M N -0.511 119.101 119.600 0.020 0.000 2.576 171 M HA -0.214 4.261 4.480 -0.008 0.000 0.200 171 M C 1.170 177.484 176.300 0.023 0.000 0.487 171 M CA 1.380 56.692 55.300 0.020 0.000 0.553 171 M CB -2.312 30.299 32.600 0.019 0.000 2.042 171 M HN 2.514 nan 8.290 nan 0.000 0.758 172 G N 0.087 108.901 108.800 0.023 0.000 2.200 172 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.268 172 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.268 172 G C 0.153 175.068 174.900 0.025 0.000 0.986 172 G CA 1.234 46.348 45.100 0.023 0.000 0.677 172 G HN 0.653 nan 8.290 nan 0.000 0.532 173 E N 0.791 121.008 120.200 0.028 0.000 2.349 173 E HA 0.359 4.704 4.350 -0.008 0.000 0.265 173 E C -2.113 174.510 176.600 0.038 0.000 1.064 173 E CA -1.861 54.559 56.400 0.033 0.000 0.886 173 E CB 0.723 30.444 29.700 0.035 0.000 1.036 173 E HN 0.149 nan 8.360 nan 0.000 0.413 174 P HA -0.061 nan 4.420 nan 0.000 0.269 174 P C -0.699 176.639 177.300 0.064 0.000 1.215 174 P CA 0.011 63.139 63.100 0.047 0.000 0.780 174 P CB 0.462 32.189 31.700 0.046 0.000 0.898 175 D N 0.600 121.039 120.400 0.065 0.000 2.351 175 D HA -0.021 4.614 4.640 -0.008 0.000 0.251 175 D C 0.763 177.136 176.300 0.122 0.000 1.137 175 D CA -0.107 53.948 54.000 0.092 0.000 0.879 175 D CB 0.322 41.166 40.800 0.073 0.000 1.181 175 D HN 0.386 nan 8.370 nan 0.000 0.448 176 Y N 3.380 123.693 120.300 0.022 0.000 2.274 176 Y HA -0.152 4.393 4.550 -0.008 0.000 0.290 176 Y C 0.560 176.476 175.900 0.026 0.000 1.145 176 Y CA 1.037 59.149 58.100 0.021 0.000 1.203 176 Y CB 0.236 38.705 38.460 0.015 0.000 0.984 176 Y HN 0.320 nan 8.280 nan 0.000 0.533 177 E N 1.003 121.284 120.200 0.135 0.000 2.167 177 E HA 0.430 4.775 4.350 -0.008 0.000 0.284 177 E C -1.543 175.074 176.600 0.030 0.000 1.016 177 E CA -0.400 56.031 56.400 0.052 0.000 0.817 177 E CB 0.983 30.770 29.700 0.144 0.000 1.080 177 E HN 0.049 nan 8.360 nan 0.000 0.397 178 V N 4.185 124.105 119.914 0.011 0.000 2.656 178 V HA 0.237 4.352 4.120 -0.008 0.000 0.307 178 V C -0.388 175.773 176.094 0.112 0.000 1.051 178 V CA -1.119 61.229 62.300 0.079 0.000 0.893 178 V CB 2.021 33.933 31.823 0.149 0.000 0.999 178 V HN 0.665 nan 8.190 nan 0.000 0.426 179 D N 3.081 123.537 120.400 0.092 0.000 2.358 179 D HA 0.054 4.689 4.640 -0.008 0.000 0.258 179 D C 1.451 177.850 176.300 0.166 0.000 1.223 179 D CA 0.068 54.114 54.000 0.076 0.000 0.886 179 D CB 1.192 41.996 40.800 0.008 0.000 1.120 179 D HN 0.827 nan 8.370 nan 0.000 0.482 180 E N 2.313 122.621 120.200 0.181 0.000 2.209 180 E HA -0.276 4.070 4.350 -0.008 0.000 0.196 180 E C 1.003 177.734 176.600 0.218 0.000 0.993 180 E CA 0.803 57.361 56.400 0.263 0.000 0.819 180 E CB 0.021 29.790 29.700 0.115 0.000 0.745 180 E HN 0.375 nan 8.360 nan 0.000 0.477 181 D N 1.970 122.421 120.400 0.084 0.000 2.158 181 D HA -0.198 4.437 4.640 -0.008 0.000 0.197 181 D C 2.125 178.398 176.300 -0.045 0.000 0.995 181 D CA 1.845 55.855 54.000 0.018 0.000 0.846 181 D CB -0.240 40.555 40.800 -0.009 0.000 0.941 181 D HN 0.578 nan 8.370 nan 0.000 0.456 182 I N -3.218 117.253 120.570 -0.164 0.000 3.111 182 I HA 0.000 4.165 4.170 -0.008 0.000 0.272 182 I C 0.892 176.735 176.117 -0.456 0.000 1.268 182 I CA 0.571 61.654 61.300 -0.361 0.000 1.467 182 I CB -0.431 37.271 38.000 -0.498 0.000 1.087 182 I HN -0.168 nan 8.210 nan 0.000 0.467 183 F N 1.479 121.408 119.950 -0.035 0.000 2.749 183 F HA 0.333 4.855 4.527 -0.008 0.000 0.300 183 F C 1.252 177.035 175.800 -0.030 0.000 1.103 183 F CA -0.399 57.582 58.000 -0.032 0.000 1.342 183 F CB -0.192 38.790 39.000 -0.030 0.000 1.098 183 F HN -0.172 nan 8.300 nan 0.000 0.586 184 R N 1.673 122.231 120.500 0.097 0.000 2.489 184 R HA 0.111 4.446 4.340 -0.008 0.000 0.287 184 R C 0.256 176.565 176.300 0.016 0.000 1.053 184 R CA -0.048 56.081 56.100 0.050 0.000 1.036 184 R CB 0.397 30.711 30.300 0.024 0.000 0.966 184 R HN 0.081 nan 8.270 nan 0.000 0.432 185 K N 2.606 123.017 120.400 0.018 0.000 2.414 185 K HA -0.055 4.260 4.320 -0.008 0.000 0.272 185 K C 0.321 176.912 176.600 -0.015 0.000 0.993 185 K CA 0.448 56.736 56.287 0.000 0.000 0.964 185 K CB 0.413 32.917 32.500 0.006 0.000 0.925 185 K HN 0.506 nan 8.250 nan 0.000 0.487 186 K N -0.118 120.264 120.400 -0.029 0.000 3.548 186 K HA -0.207 4.108 4.320 -0.008 0.000 0.296 186 K C -0.318 176.252 176.600 -0.049 0.000 1.324 186 K CA 0.783 57.049 56.287 -0.036 0.000 0.976 186 K CB -0.741 31.744 32.500 -0.024 0.000 1.294 186 K HN 0.495 nan 8.250 nan 0.000 0.464 187 R N 1.759 122.222 120.500 -0.062 0.000 2.310 187 R HA 0.443 4.778 4.340 -0.008 0.000 0.324 187 R C -1.174 175.046 176.300 -0.133 0.000 0.955 187 R CA -0.488 55.562 56.100 -0.083 0.000 0.830 187 R CB 0.882 31.139 30.300 -0.072 0.000 1.154 187 R HN 0.188 nan 8.270 nan 0.000 0.458 188 L N 4.308 125.439 121.223 -0.154 0.000 2.280 188 L HA 0.510 4.845 4.340 -0.008 0.000 0.287 188 L C -0.901 175.849 176.870 -0.200 0.000 1.023 188 L CA -0.346 54.341 54.840 -0.254 0.000 0.819 188 L CB 1.890 43.766 42.059 -0.304 0.000 1.212 188 L HN 0.723 nan 8.230 nan 0.000 0.420 189 T N 5.732 120.157 114.554 -0.214 0.000 2.767 189 T HA 0.473 4.818 4.350 -0.008 0.000 0.284 189 T C -0.159 174.484 174.700 -0.096 0.000 0.973 189 T CA -0.210 61.809 62.100 -0.135 0.000 0.996 189 T CB 1.016 69.801 68.868 -0.138 0.000 0.927 189 T HN 0.284 nan 8.240 nan 0.000 0.456 190 I N 3.885 124.442 120.570 -0.021 0.000 2.291 190 I HA 0.271 4.436 4.170 -0.008 0.000 0.290 190 I C 0.423 176.566 176.117 0.044 0.000 1.050 190 I CA 0.002 61.340 61.300 0.063 0.000 1.245 190 I CB 0.716 38.793 38.000 0.129 0.000 1.405 190 I HN 0.471 nan 8.210 nan 0.000 0.478 191 M N 5.426 125.053 119.600 0.045 0.000 2.261 191 M HA 0.154 4.629 4.480 -0.008 0.000 0.349 191 M C -0.274 176.043 176.300 0.029 0.000 1.305 191 M CA -0.179 55.133 55.300 0.019 0.000 1.240 191 M CB 0.119 32.718 32.600 -0.002 0.000 1.394 191 M HN 0.391 nan 8.290 nan 0.000 0.438 192 D N 5.093 125.509 120.400 0.027 0.000 2.781 192 D HA 0.380 5.015 4.640 -0.008 0.000 0.254 192 D C -1.108 175.200 176.300 0.014 0.000 1.213 192 D CA 0.005 54.022 54.000 0.030 0.000 0.994 192 D CB -0.004 40.821 40.800 0.041 0.000 1.019 192 D HN 0.465 nan 8.370 nan 0.000 0.514 193 L N 2.238 123.454 121.223 -0.011 0.000 2.334 193 L HA 0.436 4.772 4.340 -0.008 0.000 0.276 193 L C 0.485 177.313 176.870 -0.069 0.000 1.014 193 L CA -1.483 53.328 54.840 -0.048 0.000 0.815 193 L CB 1.497 43.495 42.059 -0.101 0.000 1.268 193 L HN 0.322 nan 8.230 nan 0.000 0.428 194 H N 0.771 119.835 119.070 -0.011 0.000 2.836 194 H HA 0.218 4.769 4.556 -0.009 0.000 0.368 194 H C -2.550 172.766 175.328 -0.019 0.000 1.164 194 H CA -1.940 54.096 56.048 -0.020 0.000 1.425 194 H CB -0.408 29.346 29.762 -0.014 0.000 1.414 194 H HN 0.263 nan 8.280 nan 0.000 0.614 195 P HA 0.028 nan 4.420 nan 0.000 0.262 195 P C 0.868 178.231 177.300 0.105 0.000 1.182 195 P CA 1.951 65.094 63.100 0.072 0.000 0.761 195 P CB 0.520 32.258 31.700 0.064 0.000 0.795 196 G N 2.903 111.704 108.800 0.002 0.000 2.159 196 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.256 196 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.256 196 G C 1.067 175.923 174.900 -0.074 0.000 0.977 196 G CA 0.281 45.386 45.100 0.008 0.000 0.652 196 G HN 0.674 nan 8.290 nan 0.000 0.531 197 A N -0.307 122.348 122.820 -0.275 0.000 2.066 197 A HA 0.515 4.830 4.320 -0.008 0.000 0.218 197 A C 2.450 179.946 177.584 -0.148 0.000 1.157 197 A CA 2.194 54.016 52.037 -0.359 0.000 0.670 197 A CB -0.298 18.341 19.000 -0.603 0.000 0.804 197 A HN 2.493 nan 8.150 nan 0.000 0.453 198 G N -1.068 107.672 108.800 -0.099 0.000 2.186 198 G HA2 -0.149 3.806 3.960 -0.008 0.000 0.130 198 G HA3 -0.149 3.806 3.960 -0.008 0.000 0.130 198 G C 0.624 175.498 174.900 -0.043 0.000 1.031 198 G CA 0.400 45.471 45.100 -0.049 0.000 0.697 198 G HN 0.404 nan 8.290 nan 0.000 0.494 199 K N -0.421 119.947 120.400 -0.054 0.000 2.001 199 K HA -0.044 4.271 4.320 -0.008 0.000 0.208 199 K C 2.527 179.112 176.600 -0.025 0.000 1.048 199 K CA 1.942 58.206 56.287 -0.040 0.000 0.932 199 K CB -0.197 32.279 32.500 -0.040 0.000 0.715 199 K HN 0.312 nan 8.250 nan 0.000 0.437 200 T N 1.125 115.666 114.554 -0.022 0.000 2.851 200 T HA -0.027 4.319 4.350 -0.008 0.000 0.262 200 T C 1.527 176.225 174.700 -0.002 0.000 1.043 200 T CA 1.156 63.247 62.100 -0.014 0.000 1.140 200 T CB 0.065 68.922 68.868 -0.019 0.000 0.872 200 T HN 0.166 nan 8.240 nan 0.000 0.446 201 K N -0.223 120.176 120.400 -0.000 0.000 2.358 201 K HA 0.320 4.635 4.320 -0.008 0.000 0.200 201 K C 2.078 178.686 176.600 0.013 0.000 1.030 201 K CA -0.053 56.241 56.287 0.011 0.000 1.097 201 K CB 0.673 33.182 32.500 0.014 0.000 0.862 201 K HN 0.048 nan 8.250 nan 0.000 0.534 202 R N 0.111 120.615 120.500 0.006 0.000 2.437 202 R HA 0.261 4.596 4.340 -0.008 0.000 0.184 202 R C 1.791 178.097 176.300 0.010 0.000 0.850 202 R CA 0.177 56.284 56.100 0.011 0.000 1.073 202 R CB 0.285 30.590 30.300 0.007 0.000 1.336 202 R HN -0.035 nan 8.270 nan 0.000 0.640 203 I N 1.446 122.016 120.570 -0.001 0.000 2.193 203 I HA -0.236 3.929 4.170 -0.008 0.000 0.240 203 I C 2.260 178.377 176.117 0.001 0.000 1.084 203 I CA 0.786 62.084 61.300 -0.004 0.000 1.365 203 I CB -0.168 37.821 38.000 -0.019 0.000 1.064 203 I HN 0.183 nan 8.210 nan 0.000 0.410 204 L N 1.988 123.209 121.223 -0.003 0.000 2.013 204 L HA -0.143 4.192 4.340 -0.008 0.000 0.212 204 L C -0.586 176.292 176.870 0.013 0.000 1.073 204 L CA 2.459 57.298 54.840 -0.001 0.000 0.753 204 L CB -1.725 40.330 42.059 -0.006 0.000 0.890 204 L HN 0.069 nan 8.230 nan 0.000 0.432 205 P HA -0.127 nan 4.420 nan 0.000 0.216 205 P C 1.755 179.076 177.300 0.035 0.000 1.150 205 P CA 1.993 65.110 63.100 0.028 0.000 0.837 205 P CB -0.118 31.601 31.700 0.032 0.000 0.786 206 S N -0.370 115.353 115.700 0.037 0.000 2.359 206 S HA -0.153 4.312 4.470 -0.008 0.000 0.224 206 S C 1.954 176.601 174.600 0.078 0.000 1.035 206 S CA 1.229 59.458 58.200 0.047 0.000 1.018 206 S CB -1.297 61.929 63.200 0.044 0.000 0.876 206 S HN 0.129 nan 8.310 nan 0.000 0.448 207 I N 1.373 121.992 120.570 0.082 0.000 2.179 207 I HA -0.153 4.013 4.170 -0.008 0.000 0.242 207 I C 2.268 178.485 176.117 0.167 0.000 1.088 207 I CA 0.988 62.376 61.300 0.147 0.000 1.357 207 I CB -0.556 37.462 38.000 0.030 0.000 1.051 207 I HN 0.155 nan 8.210 nan 0.000 0.409 208 V N 0.764 120.725 119.914 0.079 0.000 2.343 208 V HA -0.254 3.861 4.120 -0.008 0.000 0.247 208 V C 2.554 178.668 176.094 0.034 0.000 1.051 208 V CA 1.786 64.115 62.300 0.049 0.000 1.036 208 V CB -0.772 31.059 31.823 0.013 0.000 0.654 208 V HN 0.359 nan 8.190 nan 0.000 0.451 209 R N -0.050 120.466 120.500 0.028 0.000 2.091 209 R HA -0.221 4.114 4.340 -0.008 0.000 0.238 209 R C 2.373 178.656 176.300 -0.028 0.000 1.136 209 R CA 1.817 57.919 56.100 0.003 0.000 0.959 209 R CB -0.297 30.008 30.300 0.008 0.000 0.856 209 R HN 0.472 nan 8.270 nan 0.000 0.437 210 E N 0.621 120.811 120.200 -0.016 0.000 2.208 210 E HA -0.069 4.276 4.350 -0.008 0.000 0.193 210 E C 1.698 178.144 176.600 -0.256 0.000 0.988 210 E CA 1.232 57.559 56.400 -0.123 0.000 0.828 210 E CB -0.024 29.652 29.700 -0.039 0.000 0.763 210 E HN 0.335 nan 8.360 nan 0.000 0.478 211 A N 0.278 123.052 122.820 -0.076 0.000 1.898 211 A HA -0.094 4.221 4.320 -0.008 0.000 0.216 211 A C 2.214 179.751 177.584 -0.079 0.000 1.181 211 A CA 1.202 53.203 52.037 -0.059 0.000 0.620 211 A CB -0.655 18.415 19.000 0.116 0.000 0.819 211 A HN 0.329 nan 8.150 nan 0.000 0.442 212 L N -0.453 120.739 121.223 -0.051 0.000 2.046 212 L HA -0.172 4.164 4.340 -0.008 0.000 0.208 212 L C 2.509 179.338 176.870 -0.068 0.000 1.077 212 L CA 1.029 55.842 54.840 -0.045 0.000 0.747 212 L CB -0.461 41.582 42.059 -0.027 0.000 0.896 212 L HN 0.375 nan 8.230 nan 0.000 0.432 213 L N -0.767 120.398 121.223 -0.096 0.000 2.083 213 L HA -0.188 4.147 4.340 -0.008 0.000 0.209 213 L C 2.540 179.331 176.870 -0.131 0.000 1.083 213 L CA 1.200 55.976 54.840 -0.107 0.000 0.752 213 L CB -0.473 41.511 42.059 -0.125 0.000 0.899 213 L HN 0.226 nan 8.230 nan 0.000 0.433 214 R N -0.285 120.102 120.500 -0.188 0.000 2.307 214 R HA 0.043 4.378 4.340 -0.008 0.000 0.199 214 R C 0.257 176.488 176.300 -0.114 0.000 1.000 214 R CA -0.075 55.907 56.100 -0.196 0.000 1.023 214 R CB 0.185 30.278 30.300 -0.345 0.000 0.908 214 R HN 0.172 nan 8.270 nan 0.000 0.473 215 R N -0.054 120.396 120.500 -0.083 0.000 3.776 215 R HA -0.162 4.173 4.340 -0.008 0.000 0.312 215 R C -0.846 175.440 176.300 -0.023 0.000 1.181 215 R CA 0.586 56.660 56.100 -0.044 0.000 0.836 215 R CB -2.510 27.767 30.300 -0.037 0.000 1.324 215 R HN 0.236 nan 8.270 nan 0.000 0.501 216 L N 1.179 122.390 121.223 -0.020 0.000 2.331 216 L HA 0.272 4.607 4.340 -0.008 0.000 0.278 216 L C 1.161 178.062 176.870 0.052 0.000 1.106 216 L CA -0.595 54.258 54.840 0.022 0.000 0.824 216 L CB 0.627 42.715 42.059 0.049 0.000 1.142 216 L HN -0.131 nan 8.230 nan 0.000 0.443 217 R N 2.071 122.615 120.500 0.072 0.000 2.399 217 R HA 0.163 4.498 4.340 -0.008 0.000 0.324 217 R C -0.856 175.590 176.300 0.243 0.000 1.030 217 R CA 0.319 56.494 56.100 0.124 0.000 0.984 217 R CB 0.039 30.378 30.300 0.065 0.000 0.961 217 R HN 0.545 nan 8.270 nan 0.000 0.433 218 T N 5.350 120.037 114.554 0.221 0.000 2.841 218 T HA 0.445 4.790 4.350 -0.008 0.000 0.283 218 T C -1.249 173.357 174.700 -0.157 0.000 1.000 218 T CA -0.630 61.512 62.100 0.071 0.000 0.977 218 T CB 1.323 70.202 68.868 0.018 0.000 0.979 218 T HN 0.374 nan 8.240 nan 0.000 0.446 219 L N 4.254 125.182 121.223 -0.492 0.000 2.333 219 L HA 0.689 5.024 4.340 -0.008 0.000 0.280 219 L C -1.363 175.232 176.870 -0.458 0.000 1.004 219 L CA -0.560 53.797 54.840 -0.806 0.000 0.820 219 L CB 0.809 41.934 42.059 -1.557 0.000 1.247 219 L HN 0.631 nan 8.230 nan 0.000 0.416 220 I N 5.999 126.361 120.570 -0.347 0.000 2.354 220 I HA 0.407 4.572 4.170 -0.008 0.000 0.292 220 I C -0.819 175.179 176.117 -0.199 0.000 0.989 220 I CA -0.482 60.684 61.300 -0.223 0.000 1.188 220 I CB 1.509 39.418 38.000 -0.153 0.000 1.342 220 I HN 0.434 nan 8.210 nan 0.000 0.457 221 L N 6.135 127.276 121.223 -0.137 0.000 2.349 221 L HA 0.741 5.076 4.340 -0.008 0.000 0.278 221 L C -0.142 176.779 176.870 0.085 0.000 0.996 221 L CA -0.564 54.260 54.840 -0.026 0.000 0.825 221 L CB 1.798 43.812 42.059 -0.075 0.000 1.243 221 L HN 0.667 nan 8.230 nan 0.000 0.412 222 A N 5.029 127.848 122.820 -0.002 0.000 2.317 222 A HA 0.730 5.045 4.320 -0.008 0.000 0.327 222 A C -1.957 175.273 177.584 -0.589 0.000 1.178 222 A CA -1.523 50.384 52.037 -0.216 0.000 0.817 222 A CB 1.067 19.960 19.000 -0.179 0.000 1.189 222 A HN 0.531 nan 8.150 nan 0.000 0.489 223 P HA -0.035 nan 4.420 nan 0.000 0.217 223 P C 0.659 177.550 177.300 -0.682 0.000 1.151 223 P CA 1.822 64.162 63.100 -1.266 0.000 0.828 223 P CB 0.038 30.803 31.700 -1.557 0.000 0.788 224 T N -4.911 109.313 114.554 -0.549 0.000 2.838 224 T HA 0.446 4.791 4.350 -0.008 0.000 0.292 224 T C 0.929 175.383 174.700 -0.411 0.000 1.113 224 T CA -0.882 60.968 62.100 -0.415 0.000 1.008 224 T CB 1.906 70.541 68.868 -0.388 0.000 1.259 224 T HN -0.222 nan 8.240 nan 0.000 0.520 225 R N -0.204 119.973 120.500 -0.538 0.000 2.189 225 R HA 0.086 4.421 4.340 -0.008 0.000 0.218 225 R C 2.138 178.063 176.300 -0.625 0.000 1.074 225 R CA 0.651 56.324 56.100 -0.712 0.000 0.991 225 R CB -0.585 28.922 30.300 -1.322 0.000 0.883 225 R HN 0.486 nan 8.270 nan 0.000 0.457 226 V N 0.285 119.878 119.914 -0.536 0.000 2.295 226 V HA -0.227 3.888 4.120 -0.008 0.000 0.246 226 V C 2.228 178.154 176.094 -0.280 0.000 1.049 226 V CA 1.667 63.709 62.300 -0.430 0.000 1.024 226 V CB -0.241 31.421 31.823 -0.269 0.000 0.648 226 V HN 0.113 nan 8.190 nan 0.000 0.447 227 V N 0.228 119.993 119.914 -0.248 0.000 2.407 227 V HA -0.229 3.886 4.120 -0.008 0.000 0.248 227 V C 2.679 178.695 176.094 -0.130 0.000 1.055 227 V CA 1.858 64.049 62.300 -0.180 0.000 1.049 227 V CB -1.121 30.565 31.823 -0.228 0.000 0.662 227 V HN 0.557 nan 8.190 nan 0.000 0.455 228 A N 0.144 122.870 122.820 -0.156 0.000 1.902 228 A HA -0.136 4.179 4.320 -0.008 0.000 0.217 228 A C 2.426 179.995 177.584 -0.025 0.000 1.181 228 A CA 2.123 54.115 52.037 -0.075 0.000 0.623 228 A CB -0.763 18.177 19.000 -0.100 0.000 0.818 228 A HN 0.570 nan 8.150 nan 0.000 0.443 229 A N -0.530 122.268 122.820 -0.037 0.000 1.930 229 A HA -0.123 4.192 4.320 -0.008 0.000 0.217 229 A C 1.927 179.550 177.584 0.065 0.000 1.175 229 A CA 1.594 53.655 52.037 0.040 0.000 0.627 229 A CB -0.381 18.693 19.000 0.124 0.000 0.815 229 A HN 0.474 nan 8.150 nan 0.000 0.443 230 E N -0.270 119.957 120.200 0.045 0.000 2.110 230 E HA -0.171 4.174 4.350 -0.008 0.000 0.193 230 E C 2.051 178.674 176.600 0.038 0.000 0.988 230 E CA 1.263 57.691 56.400 0.047 0.000 0.804 230 E CB -0.421 29.287 29.700 0.013 0.000 0.745 230 E HN 0.727 nan 8.360 nan 0.000 0.458 231 M N 0.535 120.156 119.600 0.034 0.000 2.086 231 M HA -0.148 4.328 4.480 -0.008 0.000 0.261 231 M C 2.334 178.699 176.300 0.108 0.000 1.067 231 M CA 1.253 56.591 55.300 0.063 0.000 1.116 231 M CB -0.220 32.422 32.600 0.071 0.000 1.348 231 M HN -0.034 nan 8.290 nan 0.000 0.407 232 E N 1.050 121.313 120.200 0.105 0.000 2.085 232 E HA -0.226 4.119 4.350 -0.008 0.000 0.194 232 E C 1.607 178.239 176.600 0.054 0.000 0.994 232 E CA 1.583 58.023 56.400 0.068 0.000 0.801 232 E CB -0.093 29.495 29.700 -0.186 0.000 0.743 232 E HN 0.567 nan 8.360 nan 0.000 0.453 233 E N -0.073 120.152 120.200 0.041 0.000 2.085 233 E HA -0.193 4.152 4.350 -0.008 0.000 0.194 233 E C 1.958 178.587 176.600 0.049 0.000 0.994 233 E CA 1.253 57.678 56.400 0.041 0.000 0.801 233 E CB -0.136 29.590 29.700 0.044 0.000 0.743 233 E HN 0.314 nan 8.360 nan 0.000 0.453 234 A N 0.458 123.310 122.820 0.054 0.000 2.016 234 A HA -0.002 4.313 4.320 -0.008 0.000 0.217 234 A C 1.926 179.547 177.584 0.062 0.000 1.162 234 A CA 0.631 52.699 52.037 0.051 0.000 0.662 234 A CB -0.048 18.977 19.000 0.041 0.000 0.812 234 A HN 0.112 nan 8.150 nan 0.000 0.450 235 L N -0.913 120.364 121.223 0.091 0.000 2.640 235 L HA 0.210 4.545 4.340 -0.008 0.000 0.230 235 L C 1.091 178.037 176.870 0.126 0.000 1.123 235 L CA -0.362 54.541 54.840 0.106 0.000 0.900 235 L CB -0.062 42.076 42.059 0.131 0.000 1.146 235 L HN 0.240 nan 8.230 nan 0.000 0.484 236 R N 0.786 121.351 120.500 0.108 0.000 2.538 236 R HA 0.189 4.524 4.340 -0.008 0.000 0.282 236 R C 1.219 177.567 176.300 0.079 0.000 1.009 236 R CA 1.279 57.436 56.100 0.095 0.000 1.063 236 R CB 0.252 30.587 30.300 0.059 0.000 0.945 236 R HN 0.307 nan 8.270 nan 0.000 0.414 237 G N 3.312 112.163 108.800 0.084 0.000 2.284 237 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.230 237 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.230 237 G C 0.074 175.013 174.900 0.064 0.000 1.021 237 G CA -0.082 45.057 45.100 0.065 0.000 0.619 237 G HN 0.496 nan 8.290 nan 0.000 0.510 238 L N 2.886 124.151 121.223 0.069 0.000 2.426 238 L HA 0.366 4.701 4.340 -0.008 0.000 0.271 238 L C -1.370 175.528 176.870 0.046 0.000 1.169 238 L CA -1.591 53.278 54.840 0.048 0.000 0.836 238 L CB 0.576 42.656 42.059 0.036 0.000 1.112 238 L HN 0.030 nan 8.230 nan 0.000 0.465 239 P HA 0.181 nan 4.420 nan 0.000 0.249 239 P C -0.627 176.664 177.300 -0.015 0.000 1.737 239 P CA 0.412 63.526 63.100 0.023 0.000 1.128 239 P CB -0.242 31.470 31.700 0.019 0.000 1.942 240 I N 2.324 122.866 120.570 -0.046 0.000 2.474 240 I HA 0.358 4.523 4.170 -0.008 0.000 0.294 240 I C 0.716 176.694 176.117 -0.230 0.000 1.005 240 I CA -1.259 59.915 61.300 -0.211 0.000 1.113 240 I CB 2.205 39.955 38.000 -0.416 0.000 1.289 240 I HN -0.031 nan 8.210 nan 0.000 0.436 241 R N 5.863 126.228 120.500 -0.225 0.000 2.205 241 R HA 0.273 4.608 4.340 -0.008 0.000 0.342 241 R C -1.705 174.455 176.300 -0.234 0.000 1.058 241 R CA -0.184 55.823 56.100 -0.155 0.000 0.904 241 R CB -0.067 30.160 30.300 -0.121 0.000 1.089 241 R HN 0.325 nan 8.270 nan 0.000 0.471 242 Y N 3.109 123.402 120.300 -0.012 0.000 2.404 242 Y HA 0.170 4.715 4.550 -0.007 0.000 0.344 242 Y C 0.469 176.354 175.900 -0.025 0.000 0.995 242 Y CA 0.006 58.099 58.100 -0.012 0.000 1.201 242 Y CB 1.504 39.972 38.460 0.013 0.000 1.151 242 Y HN 0.452 nan 8.280 nan 0.000 0.517 243 Q N 2.807 122.660 119.800 0.089 0.000 2.715 243 Q HA 0.226 4.561 4.340 -0.008 0.000 0.399 243 Q C -0.435 175.596 176.000 0.051 0.000 1.017 243 Q CA -0.316 55.516 55.803 0.048 0.000 1.077 243 Q CB 0.988 29.735 28.738 0.016 0.000 1.350 243 Q HN 0.626 nan 8.270 nan 0.000 0.421 244 T N -0.914 113.682 114.554 0.070 0.000 3.193 244 T HA 0.267 4.612 4.350 -0.008 0.000 0.332 244 T C -2.214 172.503 174.700 0.030 0.000 1.208 244 T CA -1.526 60.592 62.100 0.030 0.000 1.080 244 T CB 1.351 70.226 68.868 0.011 0.000 1.180 244 T HN -0.017 nan 8.240 nan 0.000 0.469 245 P HA 0.026 nan 4.420 nan 0.000 0.223 245 P C 1.328 178.661 177.300 0.054 0.000 1.144 245 P CA 0.842 63.961 63.100 0.032 0.000 0.783 245 P CB -0.058 31.657 31.700 0.025 0.000 0.771 246 A N -0.280 122.557 122.820 0.029 0.000 2.019 246 A HA 0.014 4.329 4.320 -0.008 0.000 0.219 246 A C 1.225 178.846 177.584 0.061 0.000 1.164 246 A CA 1.098 53.201 52.037 0.109 0.000 0.644 246 A CB -0.554 18.431 19.000 -0.025 0.000 0.805 246 A HN 0.155 nan 8.150 nan 0.000 0.449 247 V N 0.342 120.240 119.914 -0.027 0.000 2.588 247 V HA 0.409 4.524 4.120 -0.008 0.000 0.304 247 V C -1.166 174.882 176.094 -0.076 0.000 1.042 247 V CA -0.878 61.333 62.300 -0.149 0.000 0.877 247 V CB 1.830 33.354 31.823 -0.498 0.000 0.996 247 V HN 0.416 nan 8.190 nan 0.000 0.425 248 K N 3.069 123.431 120.400 -0.064 0.000 2.358 248 K HA 0.806 5.122 4.320 -0.008 0.000 0.260 248 K C -0.513 176.084 176.600 -0.006 0.000 0.956 248 K CA -0.342 55.945 56.287 -0.000 0.000 0.834 248 K CB 1.870 34.379 32.500 0.016 0.000 1.102 248 K HN 0.833 nan 8.250 nan 0.000 0.431 249 S N 0.364 116.104 115.700 0.067 0.000 2.550 249 S HA 0.393 4.858 4.470 -0.008 0.000 0.270 249 S C -1.307 173.371 174.600 0.130 0.000 1.145 249 S CA -1.259 56.997 58.200 0.093 0.000 0.852 249 S CB 0.913 64.192 63.200 0.131 0.000 1.119 249 S HN 0.506 nan 8.310 nan 0.000 0.465 250 D N 1.915 122.360 120.400 0.075 0.000 2.425 250 D HA 0.405 5.040 4.640 -0.008 0.000 0.247 250 D C -0.045 176.302 176.300 0.078 0.000 1.147 250 D CA 0.680 54.688 54.000 0.015 0.000 0.879 250 D CB 0.136 40.934 40.800 -0.004 0.000 1.179 250 D HN 0.751 nan 8.370 nan 0.000 0.456 251 H N -1.958 117.148 119.070 0.059 0.000 2.547 251 H HA 0.391 4.942 4.556 -0.008 0.000 0.342 251 H C 0.779 176.129 175.328 0.037 0.000 1.048 251 H CA -0.926 55.153 56.048 0.053 0.000 1.204 251 H CB 1.190 30.987 29.762 0.058 0.000 1.493 251 H HN 0.244 nan 8.280 nan 0.000 0.511 252 T N 0.048 114.678 114.554 0.127 0.000 2.915 252 T HA 0.106 4.451 4.350 -0.008 0.000 0.269 252 T C 1.788 176.561 174.700 0.122 0.000 1.071 252 T CA 0.850 62.997 62.100 0.078 0.000 1.132 252 T CB -0.503 68.400 68.868 0.057 0.000 0.878 252 T HN 1.352 nan 8.240 nan 0.000 0.479 253 G N 0.799 109.714 108.800 0.192 0.000 2.213 253 G HA2 -0.140 3.815 3.960 -0.008 0.000 0.226 253 G HA3 -0.140 3.815 3.960 -0.008 0.000 0.226 253 G C 0.953 175.897 174.900 0.073 0.000 0.992 253 G CA 0.389 45.581 45.100 0.153 0.000 0.632 253 G HN 1.003 nan 8.290 nan 0.000 0.511 254 R N 0.381 120.918 120.500 0.060 0.000 2.466 254 R HA 0.634 4.969 4.340 -0.008 0.000 0.279 254 R C 0.535 176.852 176.300 0.028 0.000 0.976 254 R CA 1.150 57.271 56.100 0.035 0.000 1.081 254 R CB -0.258 30.059 30.300 0.029 0.000 1.215 254 R HN 0.565 nan 8.270 nan 0.000 0.546 255 E N 0.150 120.369 120.200 0.031 0.000 2.376 255 E HA 0.145 4.490 4.350 -0.008 0.000 0.266 255 E C 1.150 177.758 176.600 0.013 0.000 1.009 255 E CA 0.332 56.742 56.400 0.016 0.000 0.902 255 E CB 1.087 30.790 29.700 0.006 0.000 0.972 255 E HN 0.597 nan 8.360 nan 0.000 0.439 256 I N -0.479 120.099 120.570 0.013 0.000 3.883 256 I HA 0.176 4.341 4.170 -0.008 0.000 0.326 256 I C -0.246 175.900 176.117 0.048 0.000 1.283 256 I CA -0.231 61.087 61.300 0.030 0.000 1.161 256 I CB 0.553 38.566 38.000 0.021 0.000 1.012 256 I HN 0.039 nan 8.210 nan 0.000 0.421 257 V N 2.713 122.631 119.914 0.007 0.000 2.357 257 V HA 0.424 4.539 4.120 -0.008 0.000 0.284 257 V C -0.929 175.116 176.094 -0.080 0.000 1.018 257 V CA -0.458 61.823 62.300 -0.032 0.000 0.841 257 V CB 1.323 33.105 31.823 -0.068 0.000 0.991 257 V HN 0.137 nan 8.190 nan 0.000 0.437 258 D N 4.028 124.380 120.400 -0.081 0.000 2.192 258 D HA 0.612 5.247 4.640 -0.008 0.000 0.246 258 D C -0.703 175.459 176.300 -0.229 0.000 1.042 258 D CA -0.191 53.734 54.000 -0.125 0.000 0.847 258 D CB 2.877 43.681 40.800 0.007 0.000 1.186 258 D HN 0.387 nan 8.370 nan 0.000 0.461 259 L N 3.232 124.309 121.223 -0.242 0.000 2.362 259 L HA 0.603 4.938 4.340 -0.008 0.000 0.275 259 L C -0.685 176.134 176.870 -0.086 0.000 0.998 259 L CA -0.363 54.356 54.840 -0.201 0.000 0.820 259 L CB 1.018 42.914 42.059 -0.272 0.000 1.270 259 L HN 0.474 nan 8.230 nan 0.000 0.415 260 M N 2.807 122.364 119.600 -0.071 0.000 2.880 260 M HA 0.477 4.952 4.480 -0.008 0.000 0.269 260 M C -1.590 174.702 176.300 -0.013 0.000 1.248 260 M CA -0.775 54.514 55.300 -0.019 0.000 0.821 260 M CB 1.632 34.233 32.600 0.002 0.000 1.650 260 M HN 0.414 nan 8.290 nan 0.000 0.479 261 C N 1.084 120.383 119.300 -0.001 0.000 2.520 261 C HA 0.329 4.785 4.460 -0.008 0.000 0.376 261 C C 1.799 176.867 174.990 0.129 0.000 1.268 261 C CA -0.061 58.955 59.018 -0.004 0.000 2.414 261 C CB -0.121 27.578 27.740 -0.069 0.000 2.521 261 C HN 0.944 nan 8.230 nan 0.000 0.618 262 H N 0.976 120.048 119.070 0.003 0.000 2.289 262 H HA -0.219 4.332 4.556 -0.008 0.000 0.296 262 H C 2.112 177.485 175.328 0.076 0.000 1.091 262 H CA 1.568 57.650 56.048 0.057 0.000 1.274 262 H CB 0.038 29.855 29.762 0.091 0.000 1.364 262 H HN 0.804 nan 8.280 nan 0.000 0.490 263 A N 0.410 123.336 122.820 0.177 0.000 2.014 263 A HA -0.124 4.191 4.320 -0.008 0.000 0.218 263 A C 2.396 180.003 177.584 0.039 0.000 1.163 263 A CA 1.617 53.694 52.037 0.067 0.000 0.652 263 A CB -0.588 18.428 19.000 0.028 0.000 0.808 263 A HN 0.347 nan 8.150 nan 0.000 0.449 264 T N -0.684 113.909 114.554 0.065 0.000 2.777 264 T HA -0.111 4.234 4.350 -0.008 0.000 0.266 264 T C 1.598 176.356 174.700 0.097 0.000 1.040 264 T CA 1.518 63.652 62.100 0.055 0.000 1.141 264 T CB -0.351 68.549 68.868 0.053 0.000 0.868 264 T HN 0.490 nan 8.240 nan 0.000 0.444 265 F N 2.221 122.151 119.950 -0.034 0.000 2.113 265 F HA -0.089 4.433 4.527 -0.008 0.000 0.297 265 F C 2.445 178.190 175.800 -0.091 0.000 1.103 265 F CA 1.212 59.179 58.000 -0.055 0.000 1.248 265 F CB -1.054 37.909 39.000 -0.062 0.000 0.999 265 F HN 0.044 nan 8.300 nan 0.000 0.475 266 T N -0.393 114.031 114.554 -0.216 0.000 2.720 266 T HA -0.185 4.160 4.350 -0.008 0.000 0.268 266 T C 1.912 176.469 174.700 -0.238 0.000 1.037 266 T CA 2.080 63.998 62.100 -0.303 0.000 1.144 266 T CB -0.667 68.111 68.868 -0.149 0.000 0.864 266 T HN 0.300 nan 8.240 nan 0.000 0.444 267 T N 1.943 116.409 114.554 -0.146 0.000 2.684 267 T HA -0.089 4.256 4.350 -0.008 0.000 0.267 267 T C 2.183 176.808 174.700 -0.125 0.000 1.036 267 T CA 0.894 62.921 62.100 -0.122 0.000 1.148 267 T CB -0.147 68.673 68.868 -0.080 0.000 0.863 267 T HN 0.267 nan 8.240 nan 0.000 0.436 268 R N 0.620 121.049 120.500 -0.119 0.000 2.096 268 R HA 0.035 4.370 4.340 -0.008 0.000 0.235 268 R C 2.474 178.668 176.300 -0.176 0.000 1.127 268 R CA 0.933 56.972 56.100 -0.101 0.000 0.968 268 R CB -0.776 29.514 30.300 -0.016 0.000 0.861 268 R HN 0.418 nan 8.270 nan 0.000 0.440 269 L N 0.455 121.473 121.223 -0.341 0.000 2.141 269 L HA -0.148 4.187 4.340 -0.008 0.000 0.209 269 L C 2.221 178.984 176.870 -0.178 0.000 1.094 269 L CA 1.011 55.623 54.840 -0.379 0.000 0.763 269 L CB -0.241 41.415 42.059 -0.671 0.000 0.908 269 L HN 0.147 nan 8.230 nan 0.000 0.437 270 L N -1.135 120.005 121.223 -0.138 0.000 2.446 270 L HA 0.028 4.364 4.340 -0.008 0.000 0.219 270 L C 1.589 178.439 176.870 -0.033 0.000 1.116 270 L CA -0.143 54.668 54.840 -0.048 0.000 0.844 270 L CB -0.136 41.887 42.059 -0.060 0.000 0.970 270 L HN 0.254 nan 8.230 nan 0.000 0.457 271 S N -2.060 113.605 115.700 -0.059 0.000 2.655 271 S HA 0.135 4.600 4.470 -0.008 0.000 0.265 271 S C 1.129 175.711 174.600 -0.031 0.000 1.240 271 S CA -0.456 57.716 58.200 -0.046 0.000 0.986 271 S CB 1.517 64.686 63.200 -0.053 0.000 0.985 271 S HN 0.004 nan 8.310 nan 0.000 0.562 272 S N 0.647 116.331 115.700 -0.027 0.000 2.555 272 S HA 0.125 4.590 4.470 -0.008 0.000 0.230 272 S C 0.774 175.362 174.600 -0.020 0.000 0.978 272 S CA 0.733 58.920 58.200 -0.021 0.000 0.934 272 S CB -0.605 62.584 63.200 -0.020 0.000 0.766 272 S HN 0.958 nan 8.310 nan 0.000 0.533 273 T N -0.232 114.310 114.554 -0.020 0.000 2.888 273 T HA 0.595 4.940 4.350 -0.008 0.000 0.288 273 T C -0.854 173.837 174.700 -0.015 0.000 1.063 273 T CA -1.112 60.979 62.100 -0.015 0.000 1.010 273 T CB 1.400 70.262 68.868 -0.010 0.000 1.214 273 T HN -0.194 nan 8.240 nan 0.000 0.533 274 R N 1.550 122.045 120.500 -0.009 0.000 2.360 274 R HA 0.509 4.844 4.340 -0.008 0.000 0.318 274 R C -0.107 176.193 176.300 -0.001 0.000 0.950 274 R CA -0.637 55.459 56.100 -0.006 0.000 0.837 274 R CB 1.598 31.894 30.300 -0.007 0.000 1.165 274 R HN 0.789 nan 8.270 nan 0.000 0.458 275 V N 1.280 121.203 119.914 0.015 0.000 2.763 275 V HA 0.233 4.349 4.120 -0.008 0.000 0.306 275 V C -1.892 174.168 176.094 -0.057 0.000 1.059 275 V CA -1.477 60.858 62.300 0.058 0.000 1.138 275 V CB -0.346 31.597 31.823 0.199 0.000 0.940 275 V HN 0.517 nan 8.190 nan 0.000 0.489 276 P HA 0.090 nan 4.420 nan 0.000 0.268 276 P C -0.157 176.814 177.300 -0.549 0.000 1.208 276 P CA -0.113 62.712 63.100 -0.459 0.000 0.777 276 P CB 0.197 31.471 31.700 -0.710 0.000 0.875 277 N N 2.144 120.656 118.700 -0.313 0.000 2.895 277 N HA 0.036 4.771 4.740 -0.008 0.000 0.277 277 N C -0.725 174.703 175.510 -0.137 0.000 1.185 277 N CA -0.049 52.914 53.050 -0.144 0.000 1.106 277 N CB -0.473 37.984 38.487 -0.051 0.000 1.422 277 N HN 0.323 nan 8.380 nan 0.000 0.521 278 Y N 1.246 121.596 120.300 0.084 0.000 2.526 278 Y HA -0.032 4.513 4.550 -0.008 0.000 0.330 278 Y C 1.619 177.543 175.900 0.040 0.000 1.156 278 Y CA -0.372 57.756 58.100 0.046 0.000 1.419 278 Y CB 0.442 38.916 38.460 0.024 0.000 1.250 278 Y HN 0.451 nan 8.280 nan 0.000 0.540 279 N N 1.364 120.168 118.700 0.173 0.000 2.254 279 N HA 0.131 4.866 4.740 -0.008 0.000 0.190 279 N C -0.826 174.746 175.510 0.102 0.000 1.107 279 N CA 0.023 53.139 53.050 0.109 0.000 0.869 279 N CB 0.637 39.168 38.487 0.073 0.000 0.983 279 N HN 0.468 nan 8.380 nan 0.000 0.487 280 L N 0.467 121.761 121.223 0.117 0.000 2.409 280 L HA 0.602 4.937 4.340 -0.008 0.000 0.272 280 L C -1.757 175.111 176.870 -0.003 0.000 0.980 280 L CA -0.717 54.163 54.840 0.066 0.000 0.826 280 L CB 1.658 43.785 42.059 0.113 0.000 1.268 280 L HN -0.004 nan 8.230 nan 0.000 0.407 281 I N 5.629 126.169 120.570 -0.049 0.000 2.447 281 I HA 0.448 4.613 4.170 -0.008 0.000 0.287 281 I C -0.909 175.153 176.117 -0.091 0.000 1.023 281 I CA -0.783 60.442 61.300 -0.125 0.000 1.083 281 I CB 2.061 39.999 38.000 -0.103 0.000 1.245 281 I HN 0.220 nan 8.210 nan 0.000 0.434 282 V N 6.977 126.821 119.914 -0.118 0.000 2.328 282 V HA 0.378 4.493 4.120 -0.008 0.000 0.278 282 V C 0.021 176.073 176.094 -0.070 0.000 1.021 282 V CA -0.466 61.795 62.300 -0.066 0.000 0.838 282 V CB 1.418 33.199 31.823 -0.069 0.000 0.999 282 V HN 0.719 nan 8.190 nan 0.000 0.447 283 M N 4.401 123.996 119.600 -0.008 0.000 2.061 283 M HA 0.471 4.947 4.480 -0.008 0.000 0.346 283 M C -0.706 175.568 176.300 -0.044 0.000 1.112 283 M CA -0.477 54.763 55.300 -0.101 0.000 1.021 283 M CB 0.934 33.331 32.600 -0.338 0.000 1.530 283 M HN 0.663 nan 8.290 nan 0.000 0.437 284 D N 4.317 124.728 120.400 0.018 0.000 2.304 284 D HA 0.121 4.756 4.640 -0.008 0.000 0.250 284 D C -0.432 175.892 176.300 0.041 0.000 1.107 284 D CA 0.934 54.943 54.000 0.016 0.000 0.885 284 D CB 0.770 41.561 40.800 -0.016 0.000 1.192 284 D HN 0.675 nan 8.370 nan 0.000 0.436 285 E N 1.629 121.847 120.200 0.029 0.000 2.264 285 E HA -0.181 4.164 4.350 -0.008 0.000 0.223 285 E C -0.204 176.393 176.600 -0.006 0.000 1.220 285 E CA 0.732 57.159 56.400 0.045 0.000 0.692 285 E CB -1.977 27.638 29.700 -0.142 0.000 1.203 285 E HN 0.494 nan 8.360 nan 0.000 0.384 286 A N 1.055 123.865 122.820 -0.017 0.000 2.265 286 A HA -0.068 4.247 4.320 -0.008 0.000 0.213 286 A C 1.453 178.972 177.584 -0.108 0.000 1.255 286 A CA 0.989 52.860 52.037 -0.277 0.000 0.862 286 A CB -0.587 18.094 19.000 -0.530 0.000 0.852 286 A HN 0.568 nan 8.150 nan 0.000 0.484 287 H N -3.701 115.372 119.070 0.006 0.000 2.874 287 H HA 0.165 4.716 4.556 -0.009 0.000 0.264 287 H C 0.355 175.741 175.328 0.096 0.000 1.007 287 H CA -0.743 55.344 56.048 0.065 0.000 1.207 287 H CB -0.668 29.134 29.762 0.067 0.000 1.487 287 H HN 0.379 nan 8.280 nan 0.000 0.505 288 F N 4.635 124.162 119.950 -0.705 0.000 2.580 288 F HA -0.104 4.418 4.527 -0.008 0.000 0.398 288 F C 1.182 176.775 175.800 -0.346 0.000 1.023 288 F CA 0.700 58.394 58.000 -0.510 0.000 1.188 288 F CB 0.932 39.733 39.000 -0.332 0.000 1.005 288 F HN 0.199 nan 8.300 nan 0.000 0.546 289 T N 0.472 114.657 114.554 -0.615 0.000 3.107 289 T HA 0.001 4.346 4.350 -0.008 0.000 0.249 289 T C 0.282 174.269 174.700 -1.188 0.000 1.096 289 T CA -0.058 61.461 62.100 -0.970 0.000 1.012 289 T CB -0.454 67.744 68.868 -1.116 0.000 0.977 289 T HN 0.658 nan 8.240 nan 0.000 0.527 290 D N 3.507 123.152 120.400 -1.259 0.000 2.583 290 D HA -0.001 4.634 4.640 -0.008 0.000 0.232 290 D C -0.867 175.057 176.300 -0.626 0.000 1.128 290 D CA -1.267 52.160 54.000 -0.955 0.000 0.859 290 D CB 0.928 40.972 40.800 -1.260 0.000 1.169 290 D HN 0.030 nan 8.370 nan 0.000 0.481 291 P HA -0.184 nan 4.420 nan 0.000 0.218 291 P C 1.011 178.198 177.300 -0.188 0.000 1.146 291 P CA 0.813 63.756 63.100 -0.263 0.000 0.813 291 P CB -0.021 31.587 31.700 -0.153 0.000 0.778 292 C N -0.954 118.237 119.300 -0.181 0.000 2.467 292 C HA 0.033 4.488 4.460 -0.008 0.000 0.279 292 C C 3.208 178.147 174.990 -0.084 0.000 1.347 292 C CA 1.237 60.190 59.018 -0.109 0.000 1.748 292 C CB -1.799 25.895 27.740 -0.076 0.000 1.977 292 C HN 0.303 nan 8.230 nan 0.000 0.501 293 S N 0.508 116.132 115.700 -0.126 0.000 2.371 293 S HA -0.089 4.376 4.470 -0.008 0.000 0.224 293 S C 1.868 176.381 174.600 -0.145 0.000 1.029 293 S CA 1.470 59.619 58.200 -0.085 0.000 0.978 293 S CB -0.106 63.111 63.200 0.027 0.000 0.833 293 S HN 0.397 nan 8.310 nan 0.000 0.466 294 V N 2.242 122.058 119.914 -0.162 0.000 2.295 294 V HA -0.118 3.997 4.120 -0.008 0.000 0.246 294 V C 2.849 178.953 176.094 0.018 0.000 1.049 294 V CA 1.770 64.037 62.300 -0.056 0.000 1.024 294 V CB -1.350 30.440 31.823 -0.056 0.000 0.648 294 V HN 0.581 nan 8.190 nan 0.000 0.447 295 A N 0.075 122.891 122.820 -0.007 0.000 1.902 295 A HA -0.101 4.214 4.320 -0.008 0.000 0.217 295 A C 2.440 180.053 177.584 0.048 0.000 1.181 295 A CA 2.057 54.109 52.037 0.025 0.000 0.623 295 A CB -0.793 18.202 19.000 -0.009 0.000 0.818 295 A HN 0.571 nan 8.150 nan 0.000 0.443 296 A N -0.155 122.674 122.820 0.016 0.000 1.908 296 A HA -0.195 4.120 4.320 -0.008 0.000 0.218 296 A C 2.242 179.915 177.584 0.149 0.000 1.181 296 A CA 1.591 53.683 52.037 0.091 0.000 0.627 296 A CB -0.504 18.544 19.000 0.081 0.000 0.818 296 A HN 0.543 nan 8.150 nan 0.000 0.445 297 R N -0.973 119.537 120.500 0.017 0.000 2.120 297 R HA -0.114 4.222 4.340 -0.008 0.000 0.234 297 R C 2.354 178.783 176.300 0.214 0.000 1.123 297 R CA 1.025 57.146 56.100 0.035 0.000 0.975 297 R CB -0.583 29.630 30.300 -0.145 0.000 0.866 297 R HN 0.560 nan 8.270 nan 0.000 0.446 298 G N 0.066 108.989 108.800 0.206 0.000 2.418 298 G HA2 -0.326 3.629 3.960 -0.008 0.000 0.217 298 G HA3 -0.326 3.629 3.960 -0.008 0.000 0.217 298 G C 1.237 176.254 174.900 0.196 0.000 1.158 298 G CA 0.610 45.835 45.100 0.209 0.000 0.771 298 G HN 0.357 nan 8.290 nan 0.000 0.545 299 Y N 1.228 121.584 120.300 0.094 0.000 2.133 299 Y HA -0.046 4.499 4.550 -0.008 0.000 0.287 299 Y C 2.623 178.608 175.900 0.141 0.000 1.134 299 Y CA 1.489 59.646 58.100 0.095 0.000 1.133 299 Y CB -0.180 38.319 38.460 0.065 0.000 0.987 299 Y HN 0.170 nan 8.280 nan 0.000 0.502 300 I N 0.062 120.809 120.570 0.295 0.000 2.163 300 I HA -0.345 3.820 4.170 -0.008 0.000 0.243 300 I C 2.646 178.779 176.117 0.027 0.000 1.085 300 I CA 1.791 63.205 61.300 0.189 0.000 1.347 300 I CB -0.708 37.477 38.000 0.308 0.000 1.044 300 I HN 0.361 nan 8.210 nan 0.000 0.408 301 S N -0.031 115.714 115.700 0.075 0.000 2.423 301 S HA -0.161 4.304 4.470 -0.008 0.000 0.231 301 S C 2.026 176.630 174.600 0.007 0.000 1.014 301 S CA 1.379 59.599 58.200 0.034 0.000 0.965 301 S CB -1.094 62.239 63.200 0.222 0.000 0.785 301 S HN 0.607 nan 8.310 nan 0.000 0.495 302 T N 0.011 114.551 114.554 -0.024 0.000 2.942 302 T HA 0.128 4.473 4.350 -0.008 0.000 0.265 302 T C 1.984 176.611 174.700 -0.122 0.000 1.062 302 T CA 0.205 62.265 62.100 -0.067 0.000 1.139 302 T CB -0.287 68.539 68.868 -0.071 0.000 0.883 302 T HN 0.186 nan 8.240 nan 0.000 0.468 303 R N 1.056 121.434 120.500 -0.203 0.000 2.081 303 R HA 0.047 4.383 4.340 -0.008 0.000 0.235 303 R C 2.554 178.799 176.300 -0.092 0.000 1.131 303 R CA 0.912 56.902 56.100 -0.183 0.000 0.960 303 R CB -1.442 28.727 30.300 -0.219 0.000 0.856 303 R HN 0.408 nan 8.270 nan 0.000 0.436 304 V N 0.962 120.825 119.914 -0.085 0.000 2.307 304 V HA -0.214 3.901 4.120 -0.008 0.000 0.245 304 V C 2.384 178.446 176.094 -0.055 0.000 1.045 304 V CA 1.923 64.178 62.300 -0.073 0.000 1.024 304 V CB -0.483 31.274 31.823 -0.110 0.000 0.651 304 V HN 0.324 nan 8.190 nan 0.000 0.449 305 E N -0.205 119.966 120.200 -0.047 0.000 2.118 305 E HA -0.235 4.110 4.350 -0.008 0.000 0.195 305 E C 2.131 178.713 176.600 -0.030 0.000 0.992 305 E CA 1.518 57.899 56.400 -0.032 0.000 0.804 305 E CB -0.159 29.529 29.700 -0.020 0.000 0.741 305 E HN 0.542 nan 8.360 nan 0.000 0.458 306 M N -1.181 118.396 119.600 -0.038 0.000 2.557 306 M HA 0.073 4.548 4.480 -0.008 0.000 0.259 306 M C 1.182 177.468 176.300 -0.023 0.000 1.086 306 M CA 0.884 56.166 55.300 -0.030 0.000 1.096 306 M CB 0.494 33.072 32.600 -0.038 0.000 1.424 306 M HN 0.332 nan 8.290 nan 0.000 0.488 307 G N 0.638 109.422 108.800 -0.026 0.000 2.160 307 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.244 307 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.244 307 G C 0.461 175.354 174.900 -0.012 0.000 1.022 307 G CA 0.128 45.217 45.100 -0.018 0.000 0.741 307 G HN 0.446 nan 8.290 nan 0.000 0.508 308 E N -0.773 119.417 120.200 -0.016 0.000 2.431 308 E HA 0.496 4.841 4.350 -0.008 0.000 0.200 308 E C 1.166 177.773 176.600 0.011 0.000 0.995 308 E CA 1.072 57.469 56.400 -0.004 0.000 0.915 308 E CB 0.890 30.584 29.700 -0.011 0.000 0.930 308 E HN 1.241 nan 8.360 nan 0.000 0.496 309 A N 0.341 123.161 122.820 -0.000 0.000 2.606 309 A HA 0.749 5.064 4.320 -0.008 0.000 0.293 309 A C -1.243 176.332 177.584 -0.015 0.000 1.082 309 A CA -0.219 51.825 52.037 0.013 0.000 0.685 309 A CB 1.475 20.494 19.000 0.032 0.000 1.284 309 A HN 0.031 nan 8.150 nan 0.000 0.408 310 A N 0.072 122.888 122.820 -0.008 0.000 2.303 310 A HA 0.901 5.216 4.320 -0.008 0.000 0.317 310 A C 0.117 177.650 177.584 -0.086 0.000 1.149 310 A CA 0.121 52.128 52.037 -0.051 0.000 0.822 310 A CB 0.872 19.855 19.000 -0.029 0.000 1.131 310 A HN 2.499 nan 8.150 nan 0.000 0.493 311 A N 1.421 124.146 122.820 -0.160 0.000 2.475 311 A HA 0.763 5.078 4.320 -0.008 0.000 0.301 311 A C -1.011 176.425 177.584 -0.247 0.000 1.059 311 A CA -0.391 51.527 52.037 -0.199 0.000 0.710 311 A CB 0.945 19.775 19.000 -0.283 0.000 1.288 311 A HN 0.742 nan 8.150 nan 0.000 0.408 312 I N 1.883 122.367 120.570 -0.144 0.000 2.447 312 I HA 0.398 4.563 4.170 -0.008 0.000 0.287 312 I C -1.400 174.805 176.117 0.147 0.000 1.023 312 I CA -0.250 60.997 61.300 -0.089 0.000 1.083 312 I CB 1.635 39.573 38.000 -0.104 0.000 1.245 312 I HN 0.448 nan 8.210 nan 0.000 0.434 313 F N 6.553 126.427 119.950 -0.127 0.000 2.361 313 F HA 0.518 5.041 4.527 -0.008 0.000 0.364 313 F C 0.085 175.850 175.800 -0.058 0.000 1.117 313 F CA -1.160 56.768 58.000 -0.120 0.000 1.071 313 F CB 1.218 40.115 39.000 -0.172 0.000 1.188 313 F HN 0.237 nan 8.300 nan 0.000 0.464 314 M N 3.278 122.947 119.600 0.114 0.000 2.205 314 M HA 0.499 4.974 4.480 -0.008 0.000 0.344 314 M C -0.085 176.258 176.300 0.071 0.000 1.085 314 M CA -0.237 55.101 55.300 0.064 0.000 1.001 314 M CB 2.131 34.745 32.600 0.024 0.000 1.626 314 M HN 0.563 nan 8.290 nan 0.000 0.442 315 T N 0.890 115.487 114.554 0.072 0.000 3.128 315 T HA 0.493 4.838 4.350 -0.008 0.000 0.363 315 T C 0.059 174.764 174.700 0.007 0.000 1.610 315 T CA -0.133 62.015 62.100 0.079 0.000 1.126 315 T CB 1.290 70.281 68.868 0.205 0.000 1.416 315 T HN 0.708 nan 8.240 nan 0.000 0.480 316 A N 2.358 125.147 122.820 -0.051 0.000 2.067 316 A HA 0.266 4.581 4.320 -0.008 0.000 0.217 316 A C 1.292 178.813 177.584 -0.104 0.000 1.156 316 A CA 1.422 53.421 52.037 -0.063 0.000 0.683 316 A CB -0.312 18.652 19.000 -0.060 0.000 0.808 316 A HN 1.204 nan 8.150 nan 0.000 0.455 317 T N -0.798 113.625 114.554 -0.218 0.000 3.390 317 T HA 0.464 4.809 4.350 -0.008 0.000 0.351 317 T C -2.931 171.694 174.700 -0.125 0.000 1.759 317 T CA -2.057 59.901 62.100 -0.236 0.000 1.561 317 T CB 0.973 69.604 68.868 -0.395 0.000 1.011 317 T HN 0.119 nan 8.240 nan 0.000 0.689 318 P HA 0.276 nan 4.420 nan 0.000 0.272 318 P C -2.684 174.683 177.300 0.111 0.000 1.230 318 P CA -1.534 61.632 63.100 0.109 0.000 0.788 318 P CB -0.341 31.430 31.700 0.118 0.000 0.949 319 P HA -0.015 nan 4.420 nan 0.000 0.261 319 P C 1.049 178.386 177.300 0.062 0.000 1.173 319 P CA 1.751 64.929 63.100 0.130 0.000 0.760 319 P CB -0.362 31.424 31.700 0.144 0.000 0.783 320 G N 1.480 110.305 108.800 0.041 0.000 2.176 320 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.232 320 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.232 320 G C 0.305 175.210 174.900 0.009 0.000 0.986 320 G CA -0.215 44.893 45.100 0.013 0.000 0.643 320 G HN 0.566 nan 8.290 nan 0.000 0.522 321 S N 0.816 116.521 115.700 0.009 0.000 2.510 321 S HA 0.472 4.937 4.470 -0.008 0.000 0.279 321 S C 1.394 175.981 174.600 -0.021 0.000 1.284 321 S CA 0.767 58.959 58.200 -0.015 0.000 1.059 321 S CB 1.225 64.401 63.200 -0.040 0.000 0.901 321 S HN 0.994 nan 8.310 nan 0.000 0.491 322 T N -1.362 113.176 114.554 -0.026 0.000 3.004 322 T HA 0.160 4.505 4.350 -0.008 0.000 0.266 322 T C -0.109 174.564 174.700 -0.046 0.000 0.986 322 T CA -0.357 61.726 62.100 -0.027 0.000 0.902 322 T CB 0.085 68.947 68.868 -0.009 0.000 1.118 322 T HN 0.414 nan 8.240 nan 0.000 0.522 323 D N 3.090 123.456 120.400 -0.057 0.000 2.380 323 D HA 0.356 4.991 4.640 -0.008 0.000 0.230 323 D C -1.844 174.354 176.300 -0.171 0.000 1.154 323 D CA -2.470 51.493 54.000 -0.062 0.000 0.859 323 D CB 1.936 42.724 40.800 -0.020 0.000 1.045 323 D HN 0.044 nan 8.370 nan 0.000 0.495 324 P HA 0.082 nan 4.420 nan 0.000 0.236 324 P C -0.268 176.506 177.300 -0.877 0.000 1.177 324 P CA 0.438 63.127 63.100 -0.685 0.000 0.773 324 P CB 0.041 31.135 31.700 -1.010 0.000 0.878 325 F N 0.747 120.599 119.950 -0.165 0.000 2.542 325 F HA 0.358 4.880 4.527 -0.009 0.000 0.323 325 F C -1.904 173.823 175.800 -0.121 0.000 1.411 325 F CA -2.528 55.373 58.000 -0.166 0.000 1.124 325 F CB -0.041 38.880 39.000 -0.132 0.000 1.331 325 F HN -0.123 nan 8.300 nan 0.000 0.560 326 P HA 0.024 nan 4.420 nan 0.000 0.286 326 P C -0.239 177.042 177.300 -0.031 0.000 1.293 326 P CA -0.452 62.638 63.100 -0.017 0.000 0.770 326 P CB 0.811 32.491 31.700 -0.033 0.000 1.206 327 Q N -0.088 119.666 119.800 -0.076 0.000 2.395 327 Q HA 0.244 4.579 4.340 -0.008 0.000 0.271 327 Q C -0.300 175.549 176.000 -0.252 0.000 1.026 327 Q CA 0.221 55.899 55.803 -0.209 0.000 0.900 327 Q CB 0.274 28.799 28.738 -0.354 0.000 1.266 327 Q HN 0.585 nan 8.270 nan 0.000 0.430 328 S N 1.966 117.520 115.700 -0.243 0.000 2.661 328 S HA 0.377 4.842 4.470 -0.008 0.000 0.285 328 S C 0.117 174.663 174.600 -0.089 0.000 1.138 328 S CA -0.977 57.162 58.200 -0.102 0.000 0.855 328 S CB 1.151 64.346 63.200 -0.008 0.000 1.136 328 S HN 0.700 nan 8.310 nan 0.000 0.484 329 N N 0.815 119.550 118.700 0.058 0.000 2.244 329 N HA 0.111 4.846 4.740 -0.008 0.000 0.183 329 N C 0.084 175.615 175.510 0.037 0.000 1.016 329 N CA 0.833 53.930 53.050 0.078 0.000 0.866 329 N CB -0.202 38.353 38.487 0.113 0.000 0.980 329 N HN 0.539 nan 8.380 nan 0.000 0.430 330 S N -0.013 115.707 115.700 0.034 0.000 2.568 330 S HA 0.514 4.979 4.470 -0.008 0.000 0.293 330 S C -2.668 171.946 174.600 0.023 0.000 1.089 330 S CA -1.233 56.985 58.200 0.030 0.000 0.945 330 S CB 2.276 65.502 63.200 0.045 0.000 1.077 330 S HN -0.125 nan 8.310 nan 0.000 0.485 331 P HA 0.223 nan 4.420 nan 0.000 0.265 331 P C -1.068 176.256 177.300 0.040 0.000 1.193 331 P CA 0.229 63.340 63.100 0.019 0.000 0.765 331 P CB 0.169 31.878 31.700 0.016 0.000 0.823 332 I N 1.985 122.582 120.570 0.045 0.000 2.378 332 I HA 0.215 4.380 4.170 -0.008 0.000 0.291 332 I C 0.781 176.947 176.117 0.082 0.000 0.992 332 I CA -0.675 60.674 61.300 0.081 0.000 1.154 332 I CB 1.528 39.587 38.000 0.098 0.000 1.315 332 I HN 0.277 nan 8.210 nan 0.000 0.448 333 E N 6.303 126.560 120.200 0.094 0.000 2.003 333 E HA 0.076 4.421 4.350 -0.008 0.000 0.279 333 E C -1.020 175.661 176.600 0.135 0.000 1.132 333 E CA -0.555 55.893 56.400 0.079 0.000 0.888 333 E CB 0.481 30.215 29.700 0.057 0.000 1.056 333 E HN 0.409 nan 8.360 nan 0.000 0.399 334 D N 5.415 125.904 120.400 0.148 0.000 2.316 334 D HA 0.233 4.868 4.640 -0.008 0.000 0.245 334 D C -0.056 176.366 176.300 0.204 0.000 1.171 334 D CA 0.113 54.295 54.000 0.303 0.000 0.856 334 D CB 0.828 41.770 40.800 0.237 0.000 1.090 334 D HN 0.419 nan 8.370 nan 0.000 0.476 335 I N 1.421 122.065 120.570 0.124 0.000 2.466 335 I HA 0.169 4.334 4.170 -0.008 0.000 0.289 335 I C 0.234 176.001 176.117 -0.583 0.000 1.026 335 I CA -0.770 60.419 61.300 -0.186 0.000 1.078 335 I CB 2.258 40.110 38.000 -0.246 0.000 1.249 335 I HN 0.136 nan 8.210 nan 0.000 0.429 336 E N 7.292 127.057 120.200 -0.724 0.000 2.146 336 E HA 0.516 4.861 4.350 -0.008 0.000 0.282 336 E C -0.947 175.285 176.600 -0.612 0.000 0.989 336 E CA -0.500 55.294 56.400 -1.010 0.000 0.799 336 E CB 0.938 30.104 29.700 -0.890 0.000 1.088 336 E HN 0.517 nan 8.360 nan 0.000 0.397 337 R N 2.913 123.061 120.500 -0.586 0.000 2.799 337 R HA 0.229 4.564 4.340 -0.008 0.000 0.270 337 R C -0.876 175.277 176.300 -0.245 0.000 1.010 337 R CA -0.967 54.855 56.100 -0.464 0.000 0.916 337 R CB 1.530 31.358 30.300 -0.788 0.000 1.228 337 R HN 0.544 nan 8.270 nan 0.000 0.469 338 E N 1.749 121.904 120.200 -0.075 0.000 2.384 338 E HA 0.136 4.481 4.350 -0.008 0.000 0.266 338 E C -0.846 175.922 176.600 0.281 0.000 1.012 338 E CA 0.084 56.550 56.400 0.110 0.000 0.901 338 E CB 0.618 30.431 29.700 0.188 0.000 0.967 338 E HN 0.296 nan 8.360 nan 0.000 0.435 339 I N 6.611 127.278 120.570 0.161 0.000 2.436 339 I HA 0.286 4.451 4.170 -0.008 0.000 0.289 339 I C -2.071 173.997 176.117 -0.082 0.000 1.010 339 I CA -2.397 58.939 61.300 0.060 0.000 1.098 339 I CB 1.873 39.886 38.000 0.022 0.000 1.266 339 I HN 0.469 nan 8.210 nan 0.000 0.434 340 P HA 0.138 nan 4.420 nan 0.000 0.271 340 P C -0.227 177.047 177.300 -0.044 0.000 1.216 340 P CA 0.000 62.839 63.100 -0.436 0.000 0.771 340 P CB 1.119 32.220 31.700 -0.999 0.000 0.864 341 E N 1.248 121.452 120.200 0.008 0.000 2.340 341 E HA 0.022 4.368 4.350 -0.008 0.000 0.194 341 E C 0.711 177.331 176.600 0.034 0.000 0.996 341 E CA 0.383 56.816 56.400 0.055 0.000 0.869 341 E CB 0.282 30.017 29.700 0.058 0.000 0.835 341 E HN 0.356 nan 8.360 nan 0.000 0.493 342 R N 0.006 120.534 120.500 0.047 0.000 3.029 342 R HA 0.415 4.750 4.340 -0.008 0.000 0.239 342 R C -0.019 176.380 176.300 0.164 0.000 1.351 342 R CA -0.762 55.376 56.100 0.063 0.000 1.052 342 R CB 0.753 31.088 30.300 0.058 0.000 1.354 342 R HN -0.107 nan 8.270 nan 0.000 0.499 343 S N 0.731 116.494 115.700 0.106 0.000 2.569 343 S HA 0.102 4.567 4.470 -0.008 0.000 0.274 343 S C -0.601 174.147 174.600 0.247 0.000 1.353 343 S CA 0.294 58.541 58.200 0.078 0.000 1.023 343 S CB 0.092 63.238 63.200 -0.089 0.000 0.876 343 S HN 0.471 nan 8.310 nan 0.000 0.540 344 W N 1.883 123.149 121.300 -0.055 0.000 3.097 344 W HA 0.599 5.251 4.660 -0.013 0.000 0.335 344 W C -0.304 176.242 176.519 0.044 0.000 1.114 344 W CA -0.921 56.438 57.345 0.023 0.000 1.231 344 W CB 0.228 29.716 29.460 0.047 0.000 1.388 344 W HN 0.377 nan 8.180 nan 0.000 0.485 345 N N 1.012 119.786 118.700 0.125 0.000 2.216 345 N HA 0.033 4.768 4.740 -0.008 0.000 0.183 345 N C 0.204 175.792 175.510 0.131 0.000 1.017 345 N CA 1.611 54.684 53.050 0.038 0.000 0.861 345 N CB 0.229 38.750 38.487 0.057 0.000 0.986 345 N HN 0.606 nan 8.380 nan 0.000 0.428 346 T N -3.433 111.313 114.554 0.319 0.000 2.802 346 T HA 0.468 4.813 4.350 -0.008 0.000 0.311 346 T C 0.131 175.033 174.700 0.337 0.000 1.405 346 T CA 0.040 62.313 62.100 0.288 0.000 1.016 346 T CB 1.017 69.972 68.868 0.145 0.000 1.352 346 T HN 0.286 nan 8.240 nan 0.000 0.498 347 G N 0.959 109.848 108.800 0.147 0.000 2.175 347 G HA2 -0.174 3.782 3.960 -0.008 0.000 0.244 347 G HA3 -0.174 3.782 3.960 -0.008 0.000 0.244 347 G C 0.118 174.772 174.900 -0.410 0.000 0.982 347 G CA 0.383 45.397 45.100 -0.143 0.000 0.641 347 G HN 0.737 nan 8.290 nan 0.000 0.527 348 F N 1.350 121.335 119.950 0.058 0.000 2.761 348 F HA 0.382 4.903 4.527 -0.011 0.000 0.367 348 F C 1.000 176.662 175.800 -0.229 0.000 1.386 348 F CA -0.678 57.192 58.000 -0.217 0.000 1.177 348 F CB 0.889 39.438 39.000 -0.752 0.000 1.092 348 F HN -0.096 nan 8.300 nan 0.000 0.517 349 D N 0.767 121.233 120.400 0.109 0.000 2.218 349 D HA -0.182 4.454 4.640 -0.008 0.000 0.204 349 D C 2.228 178.600 176.300 0.120 0.000 0.976 349 D CA 1.137 55.217 54.000 0.134 0.000 0.853 349 D CB -0.155 40.732 40.800 0.145 0.000 0.939 349 D HN 0.570 nan 8.370 nan 0.000 0.481 350 W N 1.018 122.391 121.300 0.122 0.000 2.387 350 W HA -0.103 4.552 4.660 -0.007 0.000 0.272 350 W C 1.478 178.081 176.519 0.141 0.000 1.224 350 W CA 0.324 57.728 57.345 0.099 0.000 1.210 350 W CB -1.101 28.374 29.460 0.026 0.000 1.125 350 W HN -0.002 nan 8.180 nan 0.000 0.572 351 I N 2.078 122.316 120.570 -0.552 0.000 2.202 351 I HA -0.246 3.919 4.170 -0.008 0.000 0.242 351 I C 2.568 178.808 176.117 0.205 0.000 1.091 351 I CA 2.451 63.514 61.300 -0.395 0.000 1.368 351 I CB -0.754 36.874 38.000 -0.620 0.000 1.058 351 I HN -0.042 nan 8.210 nan 0.000 0.410 352 T N -3.474 111.197 114.554 0.196 0.000 3.044 352 T HA 0.065 4.410 4.350 -0.008 0.000 0.250 352 T C 1.237 176.080 174.700 0.238 0.000 1.081 352 T CA 0.161 62.422 62.100 0.268 0.000 1.040 352 T CB -0.086 68.898 68.868 0.193 0.000 0.962 352 T HN 0.119 nan 8.240 nan 0.000 0.506 353 D N 0.405 120.939 120.400 0.224 0.000 2.289 353 D HA 0.074 4.709 4.640 -0.008 0.000 0.207 353 D C 0.327 176.757 176.300 0.215 0.000 0.966 353 D CA 0.187 54.303 54.000 0.194 0.000 0.868 353 D CB -0.330 40.580 40.800 0.184 0.000 0.943 353 D HN 0.442 nan 8.370 nan 0.000 0.514 354 Y N 2.383 122.767 120.300 0.140 0.000 2.712 354 Y HA -0.108 4.444 4.550 0.004 0.000 0.333 354 Y C 1.417 177.356 175.900 0.064 0.000 1.225 354 Y CA 0.491 58.653 58.100 0.103 0.000 1.499 354 Y CB 0.699 39.225 38.460 0.109 0.000 1.288 354 Y HN -0.164 nan 8.280 nan 0.000 0.575 355 Q N 4.029 123.497 119.800 -0.554 0.000 2.373 355 Q HA 0.175 4.510 4.340 -0.008 0.000 0.210 355 Q C 1.133 176.830 176.000 -0.506 0.000 0.913 355 Q CA 0.739 56.305 55.803 -0.395 0.000 0.911 355 Q CB -0.080 28.498 28.738 -0.267 0.000 1.040 355 Q HN 0.902 nan 8.270 nan 0.000 0.521 356 G N 1.209 109.417 108.800 -0.986 0.000 2.485 356 G HA2 0.225 4.180 3.960 -0.008 0.000 0.260 356 G HA3 0.225 4.180 3.960 -0.008 0.000 0.260 356 G C -0.425 174.332 174.900 -0.237 0.000 1.459 356 G CA -0.464 44.315 45.100 -0.536 0.000 1.060 356 G HN -0.009 nan 8.290 nan 0.000 0.546 357 K N -0.192 120.135 120.400 -0.121 0.000 2.185 357 K HA 0.492 4.807 4.320 -0.008 0.000 0.269 357 K C -0.791 175.821 176.600 0.021 0.000 0.987 357 K CA -0.152 56.013 56.287 -0.204 0.000 0.865 357 K CB 1.677 33.832 32.500 -0.575 0.000 1.090 357 K HN 0.327 nan 8.250 nan 0.000 0.450 358 T N 1.521 116.019 114.554 -0.094 0.000 2.829 358 T HA 0.325 4.670 4.350 -0.008 0.000 0.280 358 T C -0.644 174.077 174.700 0.035 0.000 0.999 358 T CA -0.694 61.316 62.100 -0.151 0.000 0.983 358 T CB 1.487 69.967 68.868 -0.646 0.000 0.968 358 T HN 0.134 nan 8.240 nan 0.000 0.446 359 V N 3.694 123.643 119.914 0.058 0.000 2.370 359 V HA 0.419 4.534 4.120 -0.008 0.000 0.283 359 V C -0.933 175.203 176.094 0.070 0.000 1.023 359 V CA -0.931 61.341 62.300 -0.048 0.000 0.857 359 V CB 1.246 33.012 31.823 -0.096 0.000 0.985 359 V HN 0.790 nan 8.190 nan 0.000 0.443 360 W N 6.735 127.955 121.300 -0.135 0.000 2.411 360 W HA 0.588 5.239 4.660 -0.014 0.000 0.317 360 W C -1.350 175.091 176.519 -0.129 0.000 1.030 360 W CA -2.175 55.171 57.345 0.002 0.000 1.239 360 W CB 1.454 30.996 29.460 0.136 0.000 1.304 360 W HN 0.417 nan 8.180 nan 0.000 0.437 361 F N 5.882 126.166 119.950 0.556 0.000 2.411 361 F HA 0.300 4.824 4.527 -0.006 0.000 0.355 361 F C 0.765 176.777 175.800 0.354 0.000 1.117 361 F CA -0.409 57.808 58.000 0.362 0.000 1.139 361 F CB 0.824 39.987 39.000 0.272 0.000 1.120 361 F HN 0.069 nan 8.300 nan 0.000 0.493 362 V N 2.665 122.770 119.914 0.318 0.000 2.667 362 V HA 0.510 4.625 4.120 -0.008 0.000 0.308 362 V C -2.035 174.163 176.094 0.173 0.000 1.048 362 V CA -1.861 60.545 62.300 0.175 0.000 0.928 362 V CB 1.666 33.479 31.823 -0.016 0.000 1.004 362 V HN 0.512 nan 8.190 nan 0.000 0.444 363 P HA 0.063 nan 4.420 nan 0.000 0.227 363 P C 0.461 177.805 177.300 0.073 0.000 1.161 363 P CA 1.042 64.207 63.100 0.109 0.000 0.788 363 P CB 0.338 32.091 31.700 0.088 0.000 0.822 364 S N -2.070 113.660 115.700 0.049 0.000 2.607 364 S HA 0.434 4.899 4.470 -0.008 0.000 0.273 364 S C 0.761 175.366 174.600 0.008 0.000 1.148 364 S CA -0.796 57.420 58.200 0.027 0.000 0.833 364 S CB 0.633 63.841 63.200 0.014 0.000 1.130 364 S HN -0.170 nan 8.310 nan 0.000 0.470 365 I N 1.044 121.617 120.570 0.005 0.000 2.439 365 I HA -0.046 4.119 4.170 -0.008 0.000 0.251 365 I C 2.616 178.718 176.117 -0.026 0.000 1.139 365 I CA 1.031 62.325 61.300 -0.009 0.000 1.438 365 I CB -0.315 37.686 38.000 0.001 0.000 1.085 365 I HN 0.806 nan 8.210 nan 0.000 0.427 366 K N 1.735 122.125 120.400 -0.018 0.000 2.009 366 K HA -0.221 4.094 4.320 -0.008 0.000 0.210 366 K C 2.262 178.838 176.600 -0.041 0.000 1.049 366 K CA 1.826 58.099 56.287 -0.023 0.000 0.929 366 K CB -0.193 32.301 32.500 -0.011 0.000 0.714 366 K HN 0.276 nan 8.250 nan 0.000 0.440 367 A N 0.560 123.357 122.820 -0.039 0.000 1.933 367 A HA -0.073 4.242 4.320 -0.008 0.000 0.218 367 A C 2.364 179.877 177.584 -0.118 0.000 1.175 367 A CA 1.909 53.911 52.037 -0.059 0.000 0.628 367 A CB -1.236 17.744 19.000 -0.032 0.000 0.814 367 A HN 0.594 nan 8.150 nan 0.000 0.444 368 G N -0.012 108.720 108.800 -0.114 0.000 2.422 368 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.218 368 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.218 368 G C 1.413 176.215 174.900 -0.162 0.000 1.146 368 G CA 1.118 46.120 45.100 -0.163 0.000 0.769 368 G HN 0.529 nan 8.290 nan 0.000 0.547 369 N N 1.431 120.063 118.700 -0.112 0.000 2.058 369 N HA -0.106 4.629 4.740 -0.008 0.000 0.191 369 N C 1.906 177.341 175.510 -0.125 0.000 1.037 369 N CA 1.567 54.555 53.050 -0.103 0.000 0.848 369 N CB -0.396 38.050 38.487 -0.069 0.000 1.021 369 N HN 0.530 nan 8.380 nan 0.000 0.422 370 D N 0.312 120.640 120.400 -0.120 0.000 2.347 370 D HA -0.045 4.590 4.640 -0.008 0.000 0.215 370 D C 1.787 177.985 176.300 -0.170 0.000 0.976 370 D CA 0.253 54.178 54.000 -0.125 0.000 0.884 370 D CB -0.126 40.623 40.800 -0.085 0.000 0.915 370 D HN 0.297 nan 8.370 nan 0.000 0.526 371 I N 0.850 121.289 120.570 -0.218 0.000 2.480 371 I HA -0.068 4.097 4.170 -0.008 0.000 0.251 371 I C 2.700 178.612 176.117 -0.342 0.000 1.124 371 I CA 0.808 61.925 61.300 -0.305 0.000 1.444 371 I CB -0.070 37.593 38.000 -0.562 0.000 1.098 371 I HN -0.004 nan 8.210 nan 0.000 0.428 372 A N 1.722 124.368 122.820 -0.289 0.000 1.898 372 A HA -0.204 4.111 4.320 -0.008 0.000 0.216 372 A C 2.096 179.554 177.584 -0.209 0.000 1.181 372 A CA 1.867 53.762 52.037 -0.237 0.000 0.620 372 A CB -0.800 18.095 19.000 -0.175 0.000 0.819 372 A HN 0.596 nan 8.150 nan 0.000 0.442 373 N N -0.263 118.323 118.700 -0.191 0.000 2.396 373 N HA -0.132 4.603 4.740 -0.008 0.000 0.180 373 N C 1.769 177.142 175.510 -0.228 0.000 1.028 373 N CA 1.429 54.375 53.050 -0.173 0.000 0.893 373 N CB -0.984 37.422 38.487 -0.136 0.000 0.967 373 N HN 0.454 nan 8.380 nan 0.000 0.440 374 C N 0.628 119.742 119.300 -0.311 0.000 2.457 374 C HA 0.194 4.649 4.460 -0.008 0.000 0.278 374 C C 2.745 177.437 174.990 -0.497 0.000 1.309 374 C CA 0.052 58.788 59.018 -0.470 0.000 1.735 374 C CB -1.361 25.970 27.740 -0.681 0.000 1.992 374 C HN 0.455 nan 8.230 nan 0.000 0.493 375 L N 0.161 121.138 121.223 -0.409 0.000 2.109 375 L HA -0.013 4.322 4.340 -0.008 0.000 0.207 375 L C 2.994 179.729 176.870 -0.225 0.000 1.086 375 L CA 1.222 55.852 54.840 -0.349 0.000 0.760 375 L CB -0.594 41.199 42.059 -0.443 0.000 0.910 375 L HN 0.275 nan 8.230 nan 0.000 0.437 376 R N 0.737 121.127 120.500 -0.183 0.000 2.115 376 R HA -0.154 4.181 4.340 -0.008 0.000 0.230 376 R C 2.076 178.314 176.300 -0.103 0.000 1.111 376 R CA 1.345 57.379 56.100 -0.111 0.000 0.976 376 R CB -0.202 30.042 30.300 -0.093 0.000 0.870 376 R HN 0.436 nan 8.270 nan 0.000 0.445 377 K N -0.051 120.265 120.400 -0.139 0.000 2.555 377 K HA 0.060 4.376 4.320 -0.008 0.000 0.193 377 K C 0.826 177.359 176.600 -0.111 0.000 1.032 377 K CA 1.059 57.272 56.287 -0.122 0.000 1.004 377 K CB 0.336 32.749 32.500 -0.144 0.000 0.804 377 K HN -0.133 nan 8.250 nan 0.000 0.496 378 S N 0.728 116.358 115.700 -0.116 0.000 2.572 378 S HA 0.210 4.675 4.470 -0.008 0.000 0.228 378 S C 0.796 175.378 174.600 -0.030 0.000 0.963 378 S CA -0.013 58.142 58.200 -0.075 0.000 0.939 378 S CB 0.748 63.898 63.200 -0.083 0.000 0.804 378 S HN 0.655 nan 8.310 nan 0.000 0.480 379 G N 1.805 110.586 108.800 -0.031 0.000 2.221 379 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.265 379 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.265 379 G C -0.170 174.744 174.900 0.024 0.000 1.041 379 G CA 0.031 45.128 45.100 -0.004 0.000 0.807 379 G HN 0.380 nan 8.290 nan 0.000 0.502 380 K N -0.059 120.354 120.400 0.021 0.000 2.159 380 K HA 0.594 4.909 4.320 -0.008 0.000 0.266 380 K C 0.744 177.400 176.600 0.094 0.000 0.975 380 K CA -0.745 55.593 56.287 0.085 0.000 0.865 380 K CB 0.599 33.142 32.500 0.071 0.000 1.087 380 K HN 0.292 nan 8.250 nan 0.000 0.446 381 R N 2.186 122.779 120.500 0.154 0.000 2.248 381 R HA 0.259 4.594 4.340 -0.008 0.000 0.337 381 R C -0.799 175.636 176.300 0.224 0.000 1.085 381 R CA -0.467 55.726 56.100 0.156 0.000 0.934 381 R CB 0.433 30.827 30.300 0.158 0.000 1.034 381 R HN 0.179 nan 8.270 nan 0.000 0.465 382 V N 5.823 125.818 119.914 0.135 0.000 2.448 382 V HA 0.416 4.531 4.120 -0.008 0.000 0.295 382 V C 0.113 176.224 176.094 0.027 0.000 1.025 382 V CA -0.743 61.625 62.300 0.115 0.000 0.859 382 V CB 1.885 33.723 31.823 0.025 0.000 0.988 382 V HN 0.616 nan 8.190 nan 0.000 0.431 383 I N 4.218 124.768 120.570 -0.034 0.000 2.354 383 I HA 0.423 4.588 4.170 -0.008 0.000 0.292 383 I C -0.067 175.961 176.117 -0.148 0.000 0.989 383 I CA -0.388 60.829 61.300 -0.137 0.000 1.188 383 I CB 1.690 39.510 38.000 -0.301 0.000 1.342 383 I HN 0.583 nan 8.210 nan 0.000 0.457 384 Q N 6.632 126.367 119.800 -0.109 0.000 2.314 384 Q HA 0.577 4.913 4.340 -0.008 0.000 0.259 384 Q C -1.152 174.810 176.000 -0.063 0.000 0.951 384 Q CA -0.488 55.261 55.803 -0.091 0.000 0.909 384 Q CB 2.345 31.040 28.738 -0.071 0.000 1.236 384 Q HN 0.531 nan 8.270 nan 0.000 0.444 385 L N 2.391 123.584 121.223 -0.051 0.000 2.313 385 L HA 0.611 4.946 4.340 -0.008 0.000 0.283 385 L C -0.248 176.661 176.870 0.064 0.000 1.013 385 L CA -0.243 54.617 54.840 0.034 0.000 0.816 385 L CB 1.539 43.645 42.059 0.080 0.000 1.236 385 L HN 0.807 nan 8.230 nan 0.000 0.419 386 S N 1.669 117.430 115.700 0.103 0.000 2.683 386 S HA 0.288 4.753 4.470 -0.008 0.000 0.269 386 S C 0.437 175.103 174.600 0.110 0.000 1.165 386 S CA -0.817 57.439 58.200 0.092 0.000 0.840 386 S CB 1.234 64.466 63.200 0.054 0.000 1.169 386 S HN 0.726 nan 8.310 nan 0.000 0.490 387 R N 0.867 121.406 120.500 0.065 0.000 2.159 387 R HA 0.031 4.366 4.340 -0.008 0.000 0.237 387 R C 1.357 177.697 176.300 0.067 0.000 1.131 387 R CA 1.507 57.631 56.100 0.040 0.000 0.982 387 R CB -0.544 29.761 30.300 0.010 0.000 0.868 387 R HN 0.598 nan 8.270 nan 0.000 0.453 388 K N 0.343 120.782 120.400 0.066 0.000 2.262 388 K HA 0.017 4.332 4.320 -0.008 0.000 0.200 388 K C 1.269 177.911 176.600 0.070 0.000 1.049 388 K CA 1.433 57.754 56.287 0.058 0.000 0.979 388 K CB 0.550 33.072 32.500 0.038 0.000 0.773 388 K HN 0.423 nan 8.250 nan 0.000 0.474 389 T N -2.324 112.280 114.554 0.084 0.000 3.040 389 T HA 0.080 4.425 4.350 -0.008 0.000 0.266 389 T C 1.270 176.028 174.700 0.097 0.000 1.005 389 T CA -0.520 61.620 62.100 0.067 0.000 0.906 389 T CB -0.278 68.606 68.868 0.027 0.000 1.082 389 T HN 0.055 nan 8.240 nan 0.000 0.531 390 F N 3.457 123.417 119.950 0.016 0.000 2.063 390 F HA -0.180 4.343 4.527 -0.006 0.000 0.298 390 F C 1.682 177.513 175.800 0.052 0.000 1.109 390 F CA 1.976 59.995 58.000 0.031 0.000 1.212 390 F CB -0.337 38.651 39.000 -0.020 0.000 0.973 390 F HN 0.077 nan 8.300 nan 0.000 0.480 391 D N -0.342 120.115 120.400 0.095 0.000 2.104 391 D HA -0.193 4.442 4.640 -0.008 0.000 0.194 391 D C 2.359 178.596 176.300 -0.105 0.000 0.994 391 D CA 2.538 56.543 54.000 0.009 0.000 0.830 391 D CB -0.765 40.103 40.800 0.112 0.000 0.959 391 D HN 0.505 nan 8.370 nan 0.000 0.452 392 T N -1.918 112.597 114.554 -0.065 0.000 3.054 392 T HA 0.040 4.385 4.350 -0.008 0.000 0.259 392 T C 1.521 176.165 174.700 -0.094 0.000 1.092 392 T CA 0.384 62.446 62.100 -0.063 0.000 1.121 392 T CB 0.366 69.217 68.868 -0.029 0.000 0.912 392 T HN -0.104 nan 8.240 nan 0.000 0.489 393 E N 0.026 120.156 120.200 -0.117 0.000 2.251 393 E HA 0.150 4.495 4.350 -0.008 0.000 0.194 393 E C 1.525 178.026 176.600 -0.164 0.000 0.964 393 E CA 0.309 56.636 56.400 -0.121 0.000 0.868 393 E CB -0.387 29.264 29.700 -0.082 0.000 0.828 393 E HN 0.590 nan 8.360 nan 0.000 0.481 394 Y N 2.136 122.197 120.300 -0.399 0.000 2.242 394 Y HA -0.070 4.477 4.550 -0.005 0.000 0.291 394 Y C -0.852 174.900 175.900 -0.247 0.000 1.137 394 Y CA 1.257 59.114 58.100 -0.404 0.000 1.181 394 Y CB -0.862 37.087 38.460 -0.851 0.000 0.989 394 Y HN 0.072 nan 8.280 nan 0.000 0.527 395 P HA -0.140 nan 4.420 nan 0.000 0.222 395 P C 0.949 178.160 177.300 -0.148 0.000 1.147 395 P CA 1.886 64.890 63.100 -0.161 0.000 0.790 395 P CB -0.016 31.628 31.700 -0.092 0.000 0.780 396 K N -0.893 119.414 120.400 -0.156 0.000 2.217 396 K HA -0.043 4.272 4.320 -0.008 0.000 0.202 396 K C 1.942 178.467 176.600 -0.126 0.000 1.051 396 K CA 1.676 57.902 56.287 -0.102 0.000 0.952 396 K CB -0.583 31.859 32.500 -0.098 0.000 0.736 396 K HN 0.285 nan 8.250 nan 0.000 0.453 397 T N -0.553 113.817 114.554 -0.307 0.000 2.951 397 T HA -0.022 4.323 4.350 -0.008 0.000 0.268 397 T C 1.287 176.034 174.700 0.079 0.000 1.073 397 T CA 0.656 62.536 62.100 -0.367 0.000 1.134 397 T CB 0.048 68.654 68.868 -0.437 0.000 0.884 397 T HN -0.109 nan 8.240 nan 0.000 0.479 398 K N 1.358 121.719 120.400 -0.065 0.000 2.968 398 K HA 0.327 4.642 4.320 -0.008 0.000 0.249 398 K C -0.512 176.138 176.600 0.085 0.000 1.062 398 K CA -0.076 56.217 56.287 0.010 0.000 1.215 398 K CB -0.355 32.099 32.500 -0.076 0.000 1.097 398 K HN 0.318 nan 8.250 nan 0.000 0.462 399 L N -1.345 119.999 121.223 0.203 0.000 2.322 399 L HA 0.238 4.573 4.340 -0.008 0.000 0.252 399 L C 1.397 178.358 176.870 0.152 0.000 1.055 399 L CA -0.298 54.640 54.840 0.163 0.000 0.849 399 L CB 1.557 43.701 42.059 0.141 0.000 1.446 399 L HN -0.110 nan 8.230 nan 0.000 0.416 400 T N -1.667 112.908 114.554 0.034 0.000 3.100 400 T HA -0.018 4.327 4.350 -0.008 0.000 0.253 400 T C 0.476 175.111 174.700 -0.107 0.000 1.118 400 T CA 0.520 62.568 62.100 -0.086 0.000 1.058 400 T CB -0.185 68.646 68.868 -0.061 0.000 0.953 400 T HN 0.416 nan 8.240 nan 0.000 0.515 401 D N 1.932 122.354 120.400 0.037 0.000 2.561 401 D HA 0.173 4.808 4.640 -0.008 0.000 0.232 401 D C -0.370 176.038 176.300 0.181 0.000 1.198 401 D CA -0.542 53.502 54.000 0.073 0.000 0.826 401 D CB -0.042 40.810 40.800 0.087 0.000 0.992 401 D HN 0.569 nan 8.370 nan 0.000 0.490 402 W N -0.463 120.835 121.300 -0.003 0.000 3.033 402 W HA 0.433 5.094 4.660 0.003 0.000 0.336 402 W C -0.610 175.920 176.519 0.018 0.000 1.173 402 W CA -0.744 56.606 57.345 0.009 0.000 1.185 402 W CB 0.686 30.141 29.460 -0.009 0.000 1.425 402 W HN -0.318 nan 8.180 nan 0.000 0.536 403 D N 0.732 121.332 120.400 0.333 0.000 2.615 403 D HA 0.165 4.800 4.640 -0.008 0.000 0.259 403 D C -0.386 176.100 176.300 0.310 0.000 0.999 403 D CA 0.935 55.061 54.000 0.210 0.000 0.938 403 D CB 0.706 41.698 40.800 0.320 0.000 1.121 403 D HN 0.058 nan 8.370 nan 0.000 0.487 404 F N 0.770 120.979 119.950 0.432 0.000 2.520 404 F HA 0.376 4.892 4.527 -0.019 0.000 0.322 404 F C -0.238 175.647 175.800 0.142 0.000 1.103 404 F CA -0.946 57.257 58.000 0.339 0.000 0.926 404 F CB 2.573 41.706 39.000 0.223 0.000 1.154 404 F HN -0.413 nan 8.300 nan 0.000 0.453 405 V N 4.686 124.620 119.914 0.033 0.000 2.328 405 V HA 0.327 4.442 4.120 -0.008 0.000 0.278 405 V C -0.561 175.448 176.094 -0.142 0.000 1.021 405 V CA -0.721 61.362 62.300 -0.360 0.000 0.838 405 V CB 1.471 32.693 31.823 -1.001 0.000 0.999 405 V HN 0.462 nan 8.190 nan 0.000 0.447 406 V N 4.976 124.830 119.914 -0.099 0.000 2.334 406 V HA 0.458 4.573 4.120 -0.008 0.000 0.267 406 V C 0.343 176.348 176.094 -0.147 0.000 1.040 406 V CA 0.070 62.311 62.300 -0.098 0.000 0.866 406 V CB 1.388 33.117 31.823 -0.156 0.000 1.019 406 V HN 0.909 nan 8.190 nan 0.000 0.468 407 T N 3.447 117.898 114.554 -0.170 0.000 2.900 407 T HA 0.580 4.925 4.350 -0.008 0.000 0.295 407 T C 0.268 174.966 174.700 -0.004 0.000 1.044 407 T CA -0.031 61.991 62.100 -0.130 0.000 0.995 407 T CB 1.715 70.451 68.868 -0.219 0.000 1.072 407 T HN 0.844 nan 8.240 nan 0.000 0.473 408 T N 1.147 115.753 114.554 0.086 0.000 2.753 408 T HA 0.272 4.617 4.350 -0.008 0.000 0.309 408 T C 0.746 175.635 174.700 0.315 0.000 1.043 408 T CA -0.335 61.873 62.100 0.181 0.000 0.964 408 T CB 0.082 69.024 68.868 0.123 0.000 1.206 408 T HN 0.513 nan 8.240 nan 0.000 0.528 409 D N -0.317 120.260 120.400 0.295 0.000 2.390 409 D HA 0.027 4.662 4.640 -0.008 0.000 0.235 409 D C 1.571 177.996 176.300 0.207 0.000 1.040 409 D CA 0.140 54.314 54.000 0.291 0.000 0.923 409 D CB -0.411 40.507 40.800 0.198 0.000 0.886 409 D HN 0.526 nan 8.370 nan 0.000 0.532 410 I N 0.197 120.869 120.570 0.171 0.000 2.454 410 I HA -0.234 3.931 4.170 -0.008 0.000 0.254 410 I C 1.190 177.374 176.117 0.112 0.000 1.156 410 I CA 1.034 62.383 61.300 0.082 0.000 1.433 410 I CB 0.295 38.336 38.000 0.069 0.000 1.082 410 I HN -0.167 nan 8.210 nan 0.000 0.432 411 S N -0.365 115.505 115.700 0.284 0.000 2.557 411 S HA 0.013 4.478 4.470 -0.008 0.000 0.223 411 S C 1.398 176.307 174.600 0.515 0.000 0.969 411 S CA -0.167 58.267 58.200 0.389 0.000 0.927 411 S CB 0.236 63.771 63.200 0.558 0.000 0.806 411 S HN 0.461 nan 8.310 nan 0.000 0.489 412 E N 1.263 121.724 120.200 0.434 0.000 2.118 412 E HA -0.091 4.254 4.350 -0.008 0.000 0.195 412 E C 0.245 176.902 176.600 0.096 0.000 0.992 412 E CA 0.957 57.475 56.400 0.197 0.000 0.804 412 E CB 0.088 29.806 29.700 0.030 0.000 0.741 412 E HN 0.442 nan 8.360 nan 0.000 0.458 413 M N -1.771 117.849 119.600 0.033 0.000 2.578 413 M HA 0.376 4.851 4.480 -0.008 0.000 0.321 413 M C 0.824 177.098 176.300 -0.044 0.000 1.182 413 M CA 0.275 55.560 55.300 -0.025 0.000 0.965 413 M CB 2.290 34.818 32.600 -0.120 0.000 1.694 413 M HN 0.163 nan 8.290 nan 0.000 0.461 414 G N 0.754 109.529 108.800 -0.042 0.000 2.412 414 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.252 414 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.252 414 G C 0.347 175.202 174.900 -0.076 0.000 1.038 414 G CA 0.253 45.315 45.100 -0.063 0.000 0.628 414 G HN 1.102 nan 8.290 nan 0.000 0.531 415 A N 0.309 123.058 122.820 -0.118 0.000 2.511 415 A HA 0.499 4.814 4.320 -0.008 0.000 0.242 415 A C 0.540 177.965 177.584 -0.266 0.000 1.069 415 A CA 0.498 52.346 52.037 -0.315 0.000 0.763 415 A CB 0.113 18.678 19.000 -0.725 0.000 1.001 415 A HN 0.429 nan 8.150 nan 0.000 0.498 416 N N 2.521 121.071 118.700 -0.251 0.000 3.012 416 N HA 0.216 4.951 4.740 -0.008 0.000 0.270 416 N C -0.500 174.993 175.510 -0.029 0.000 1.469 416 N CA -0.057 52.943 53.050 -0.083 0.000 0.928 416 N CB 0.402 38.881 38.487 -0.013 0.000 1.219 416 N HN 0.596 nan 8.380 nan 0.000 0.492 417 F N 0.881 120.929 119.950 0.163 0.000 2.451 417 F HA 0.039 4.563 4.527 -0.006 0.000 0.299 417 F C 1.523 177.488 175.800 0.275 0.000 1.101 417 F CA 0.302 58.434 58.000 0.220 0.000 1.436 417 F CB -0.097 39.055 39.000 0.254 0.000 1.074 417 F HN 0.273 nan 8.300 nan 0.000 0.553 418 R N -0.588 120.111 120.500 0.333 0.000 3.336 418 R HA -0.166 4.169 4.340 -0.008 0.000 0.260 418 R C -0.385 176.026 176.300 0.183 0.000 1.032 418 R CA 0.308 56.532 56.100 0.207 0.000 0.693 418 R CB -1.390 28.997 30.300 0.144 0.000 1.134 418 R HN 0.268 nan 8.270 nan 0.000 0.433 419 A N -1.254 121.721 122.820 0.258 0.000 2.263 419 A HA 0.753 5.068 4.320 -0.008 0.000 0.318 419 A C 1.237 178.913 177.584 0.153 0.000 1.111 419 A CA 0.009 52.161 52.037 0.193 0.000 0.901 419 A CB 1.132 20.338 19.000 0.342 0.000 1.280 419 A HN 0.388 nan 8.150 nan 0.000 0.503 420 G N -1.382 107.510 108.800 0.154 0.000 2.848 420 G HA2 0.378 4.333 3.960 -0.008 0.000 0.213 420 G HA3 0.378 4.333 3.960 -0.008 0.000 0.213 420 G C 0.535 175.565 174.900 0.216 0.000 1.101 420 G CA 0.159 45.379 45.100 0.200 0.000 0.778 420 G HN 0.714 nan 8.290 nan 0.000 0.536 421 R N -0.191 120.405 120.500 0.160 0.000 2.604 421 R HA 0.556 4.891 4.340 -0.008 0.000 0.281 421 R C -2.025 174.330 176.300 0.092 0.000 1.020 421 R CA -0.376 55.741 56.100 0.028 0.000 0.899 421 R CB 2.401 32.483 30.300 -0.362 0.000 1.205 421 R HN -0.081 nan 8.270 nan 0.000 0.450 422 V N 5.796 125.812 119.914 0.169 0.000 2.459 422 V HA 0.454 4.569 4.120 -0.008 0.000 0.295 422 V C -0.001 176.161 176.094 0.114 0.000 1.029 422 V CA -0.653 61.803 62.300 0.259 0.000 0.874 422 V CB 1.761 33.891 31.823 0.513 0.000 0.985 422 V HN 0.643 nan 8.190 nan 0.000 0.438 423 I N 4.219 124.805 120.570 0.027 0.000 2.312 423 I HA 0.377 4.542 4.170 -0.008 0.000 0.290 423 I C -0.664 175.453 176.117 -0.001 0.000 1.008 423 I CA -0.061 61.124 61.300 -0.192 0.000 1.226 423 I CB 1.311 38.884 38.000 -0.712 0.000 1.371 423 I HN 0.542 nan 8.210 nan 0.000 0.468 424 D N 9.047 129.445 120.400 -0.004 0.000 2.440 424 D HA 0.325 4.961 4.640 -0.008 0.000 0.252 424 D C -2.014 174.356 176.300 0.116 0.000 1.180 424 D CA -2.173 51.927 54.000 0.167 0.000 0.894 424 D CB 2.039 42.997 40.800 0.264 0.000 1.111 424 D HN 0.108 nan 8.370 nan 0.000 0.544 425 P HA -0.015 nan 4.420 nan 0.000 0.225 425 P C -0.160 177.229 177.300 0.149 0.000 1.148 425 P CA 0.365 63.558 63.100 0.155 0.000 0.779 425 P CB 0.185 32.016 31.700 0.218 0.000 0.780 426 R N -1.735 118.860 120.500 0.159 0.000 3.525 426 R HA -0.177 4.158 4.340 -0.008 0.000 0.276 426 R C -0.202 176.163 176.300 0.108 0.000 1.116 426 R CA 0.543 56.720 56.100 0.129 0.000 0.745 426 R CB -1.798 28.586 30.300 0.141 0.000 1.185 426 R HN 0.379 nan 8.270 nan 0.000 0.454 427 R N -0.417 120.153 120.500 0.116 0.000 2.854 427 R HA 0.755 5.090 4.340 -0.008 0.000 0.271 427 R C -0.470 175.886 176.300 0.094 0.000 0.994 427 R CA -0.214 55.944 56.100 0.096 0.000 0.945 427 R CB 2.196 32.552 30.300 0.093 0.000 1.194 427 R HN 0.362 nan 8.270 nan 0.000 0.476 428 C N -0.780 118.563 119.300 0.071 0.000 3.302 428 C HA 0.480 4.935 4.460 -0.008 0.000 0.347 428 C C -0.952 174.055 174.990 0.028 0.000 1.218 428 C CA -1.241 57.814 59.018 0.062 0.000 1.234 428 C CB 0.091 27.876 27.740 0.076 0.000 1.551 428 C HN 0.746 nan 8.230 nan 0.000 0.501 429 L N 2.340 123.568 121.223 0.009 0.000 2.349 429 L HA 0.544 4.879 4.340 -0.008 0.000 0.275 429 L C 0.287 177.110 176.870 -0.078 0.000 1.115 429 L CA 0.151 54.969 54.840 -0.036 0.000 0.820 429 L CB 0.899 42.932 42.059 -0.043 0.000 1.135 429 L HN 0.835 nan 8.230 nan 0.000 0.445 430 K N 5.678 125.987 120.400 -0.152 0.000 2.376 430 K HA 0.480 4.795 4.320 -0.008 0.000 0.257 430 K C -2.629 173.721 176.600 -0.417 0.000 0.939 430 K CA -1.837 54.249 56.287 -0.335 0.000 0.809 430 K CB 1.978 34.297 32.500 -0.302 0.000 1.121 430 K HN 0.144 nan 8.250 nan 0.000 0.425 431 P HA 0.051 nan 4.420 nan 0.000 0.271 431 P C -0.901 176.116 177.300 -0.471 0.000 1.226 431 P CA -0.344 62.495 63.100 -0.436 0.000 0.765 431 P CB 1.085 32.577 31.700 -0.347 0.000 0.835 432 V N 5.628 125.338 119.914 -0.339 0.000 2.588 432 V HA 0.332 4.447 4.120 -0.008 0.000 0.304 432 V C 0.533 176.454 176.094 -0.287 0.000 1.042 432 V CA -0.768 61.369 62.300 -0.272 0.000 0.877 432 V CB 1.924 33.631 31.823 -0.194 0.000 0.996 432 V HN 0.386 nan 8.190 nan 0.000 0.425 433 I N 5.567 125.978 120.570 -0.266 0.000 2.379 433 I HA 0.255 4.420 4.170 -0.008 0.000 0.290 433 I C -0.192 175.826 176.117 -0.165 0.000 1.063 433 I CA 0.051 61.166 61.300 -0.310 0.000 1.351 433 I CB 0.571 38.422 38.000 -0.249 0.000 1.410 433 I HN 0.341 nan 8.210 nan 0.000 0.505 434 L N 6.421 127.547 121.223 -0.161 0.000 2.292 434 L HA 0.305 4.640 4.340 -0.008 0.000 0.284 434 L C 1.193 178.062 176.870 -0.002 0.000 1.065 434 L CA -0.199 54.602 54.840 -0.066 0.000 0.806 434 L CB 1.409 43.433 42.059 -0.058 0.000 1.175 434 L HN 0.694 nan 8.230 nan 0.000 0.431 435 T N -3.479 111.089 114.554 0.024 0.000 2.971 435 T HA 0.099 4.444 4.350 -0.008 0.000 0.252 435 T C 0.302 175.035 174.700 0.055 0.000 1.022 435 T CA -0.386 61.749 62.100 0.059 0.000 0.980 435 T CB -0.003 68.901 68.868 0.061 0.000 1.044 435 T HN 0.381 nan 8.240 nan 0.000 0.501 436 D N 2.339 122.761 120.400 0.037 0.000 2.338 436 D HA 0.530 5.165 4.640 -0.008 0.000 0.255 436 D C 1.070 177.395 176.300 0.042 0.000 1.237 436 D CA 1.352 55.373 54.000 0.035 0.000 0.883 436 D CB 0.315 41.129 40.800 0.023 0.000 1.087 436 D HN 0.651 nan 8.370 nan 0.000 0.485 437 G N 3.138 111.968 108.800 0.049 0.000 2.660 437 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.215 437 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.215 437 G C -2.371 172.577 174.900 0.081 0.000 1.345 437 G CA -1.309 43.825 45.100 0.056 0.000 0.877 437 G HN 0.465 nan 8.290 nan 0.000 0.549 438 P HA 0.310 nan 4.420 nan 0.000 0.265 438 P C 0.072 177.477 177.300 0.175 0.000 1.193 438 P CA 0.219 63.399 63.100 0.134 0.000 0.765 438 P CB 0.625 32.396 31.700 0.119 0.000 0.823 439 E N 3.546 123.899 120.200 0.255 0.000 2.376 439 E HA 0.109 4.454 4.350 -0.008 0.000 0.266 439 E C 0.088 176.919 176.600 0.385 0.000 1.009 439 E CA -0.278 56.308 56.400 0.310 0.000 0.902 439 E CB 0.349 30.307 29.700 0.430 0.000 0.972 439 E HN 0.373 nan 8.360 nan 0.000 0.439 440 R N 0.950 121.479 120.500 0.048 0.000 2.733 440 R HA 0.518 4.853 4.340 -0.008 0.000 0.272 440 R C -1.707 174.227 176.300 -0.611 0.000 1.029 440 R CA -0.945 55.025 56.100 -0.217 0.000 0.888 440 R CB 1.019 31.340 30.300 0.034 0.000 1.251 440 R HN 0.224 nan 8.270 nan 0.000 0.464 441 V N 2.519 121.999 119.914 -0.723 0.000 2.435 441 V HA 0.475 4.591 4.120 -0.008 0.000 0.290 441 V C 0.385 176.283 176.094 -0.327 0.000 1.030 441 V CA -0.689 61.250 62.300 -0.601 0.000 0.881 441 V CB 1.277 32.682 31.823 -0.696 0.000 0.983 441 V HN 0.694 nan 8.190 nan 0.000 0.445 442 I N 2.246 122.655 120.570 -0.269 0.000 2.863 442 I HA 0.665 4.830 4.170 -0.008 0.000 0.311 442 I C -0.844 175.144 176.117 -0.215 0.000 1.026 442 I CA -1.032 60.152 61.300 -0.193 0.000 1.077 442 I CB 1.947 39.873 38.000 -0.123 0.000 1.262 442 I HN 0.354 nan 8.210 nan 0.000 0.461 443 L N 3.734 124.850 121.223 -0.179 0.000 2.272 443 L HA 0.615 4.951 4.340 -0.008 0.000 0.284 443 L C 0.293 177.091 176.870 -0.119 0.000 1.045 443 L CA -0.406 54.335 54.840 -0.165 0.000 0.842 443 L CB 1.140 43.108 42.059 -0.152 0.000 1.224 443 L HN 0.843 nan 8.230 nan 0.000 0.430 444 A N 2.833 125.574 122.820 -0.131 0.000 2.316 444 A HA 0.875 5.190 4.320 -0.008 0.000 0.284 444 A C 0.586 178.128 177.584 -0.070 0.000 1.115 444 A CA 0.517 52.498 52.037 -0.092 0.000 0.812 444 A CB 0.898 19.837 19.000 -0.101 0.000 1.064 444 A HN 0.874 nan 8.150 nan 0.000 0.489 445 G N 1.044 109.821 108.800 -0.038 0.000 2.396 445 G HA2 0.130 4.085 3.960 -0.008 0.000 0.254 445 G HA3 0.130 4.085 3.960 -0.008 0.000 0.254 445 G C -2.999 171.899 174.900 -0.003 0.000 1.248 445 G CA -0.462 44.629 45.100 -0.016 0.000 1.033 445 G HN 0.852 nan 8.290 nan 0.000 0.502 446 P HA 0.525 nan 4.420 nan 0.000 0.268 446 P C 0.061 177.376 177.300 0.025 0.000 1.204 446 P CA 0.100 63.213 63.100 0.020 0.000 0.768 446 P CB 0.427 32.150 31.700 0.038 0.000 0.842 447 I N -0.167 120.418 120.570 0.026 0.000 2.957 447 I HA 0.684 4.849 4.170 -0.008 0.000 0.310 447 I C -2.789 173.357 176.117 0.049 0.000 1.063 447 I CA -3.584 57.736 61.300 0.032 0.000 1.033 447 I CB 1.730 39.742 38.000 0.019 0.000 1.230 447 I HN 0.055 nan 8.210 nan 0.000 0.447 448 P HA 0.048 nan 4.420 nan 0.000 0.266 448 P C -0.164 177.173 177.300 0.062 0.000 1.195 448 P CA -0.208 62.929 63.100 0.062 0.000 0.768 448 P CB 0.463 32.199 31.700 0.059 0.000 0.838 449 V N 0.510 120.462 119.914 0.062 0.000 3.264 449 V HA 0.382 4.498 4.120 -0.008 0.000 0.304 449 V C 0.529 176.650 176.094 0.045 0.000 1.086 449 V CA -0.367 61.967 62.300 0.058 0.000 1.090 449 V CB -0.111 31.739 31.823 0.044 0.000 1.112 449 V HN 0.677 nan 8.190 nan 0.000 0.472 450 T N -0.659 113.926 114.554 0.051 0.000 2.860 450 T HA 0.321 4.666 4.350 -0.008 0.000 0.299 450 T C -1.651 173.041 174.700 -0.013 0.000 1.045 450 T CA -0.885 61.241 62.100 0.043 0.000 1.071 450 T CB 0.697 69.612 68.868 0.079 0.000 0.985 450 T HN 0.634 nan 8.240 nan 0.000 0.537 451 P HA -0.076 nan 4.420 nan 0.000 0.216 451 P C 1.628 178.852 177.300 -0.127 0.000 1.150 451 P CA 1.498 64.537 63.100 -0.103 0.000 0.843 451 P CB -0.277 31.376 31.700 -0.079 0.000 0.787 452 A N -0.967 121.808 122.820 -0.074 0.000 1.930 452 A HA -0.153 4.162 4.320 -0.008 0.000 0.217 452 A C 2.372 179.895 177.584 -0.102 0.000 1.175 452 A CA 2.018 53.995 52.037 -0.100 0.000 0.627 452 A CB -1.439 17.536 19.000 -0.042 0.000 0.815 452 A HN 0.115 nan 8.150 nan 0.000 0.443 453 S N -0.267 115.406 115.700 -0.046 0.000 2.355 453 S HA -0.004 4.461 4.470 -0.008 0.000 0.222 453 S C 2.373 176.890 174.600 -0.137 0.000 1.031 453 S CA 1.123 59.290 58.200 -0.054 0.000 0.993 453 S CB -0.491 62.704 63.200 -0.009 0.000 0.859 453 S HN 0.794 nan 8.310 nan 0.000 0.453 454 A N 1.684 124.417 122.820 -0.144 0.000 1.892 454 A HA -0.037 4.278 4.320 -0.008 0.000 0.218 454 A C 2.349 179.737 177.584 -0.327 0.000 1.188 454 A CA 1.966 53.888 52.037 -0.193 0.000 0.631 454 A CB -1.178 17.688 19.000 -0.224 0.000 0.822 454 A HN 0.535 nan 8.150 nan 0.000 0.447 455 A N -1.443 121.183 122.820 -0.324 0.000 1.933 455 A HA -0.171 4.144 4.320 -0.008 0.000 0.218 455 A C 2.139 179.573 177.584 -0.251 0.000 1.175 455 A CA 1.646 53.486 52.037 -0.327 0.000 0.628 455 A CB -0.439 18.404 19.000 -0.261 0.000 0.814 455 A HN 0.522 nan 8.150 nan 0.000 0.444 456 Q N -0.247 119.431 119.800 -0.202 0.000 2.046 456 Q HA -0.131 4.204 4.340 -0.008 0.000 0.200 456 Q C 2.262 178.181 176.000 -0.135 0.000 0.975 456 Q CA 1.543 57.262 55.803 -0.140 0.000 0.836 456 Q CB -0.360 28.327 28.738 -0.084 0.000 0.896 456 Q HN 0.706 nan 8.270 nan 0.000 0.428 457 R N 0.227 120.582 120.500 -0.241 0.000 2.081 457 R HA -0.072 4.263 4.340 -0.008 0.000 0.235 457 R C 2.396 178.675 176.300 -0.035 0.000 1.131 457 R CA 1.192 57.112 56.100 -0.301 0.000 0.960 457 R CB -0.263 29.715 30.300 -0.536 0.000 0.856 457 R HN 0.134 nan 8.270 nan 0.000 0.436 458 R N 0.478 120.810 120.500 -0.281 0.000 2.115 458 R HA -0.087 4.248 4.340 -0.008 0.000 0.230 458 R C 2.047 178.258 176.300 -0.149 0.000 1.111 458 R CA 1.473 57.279 56.100 -0.489 0.000 0.976 458 R CB -0.345 29.276 30.300 -1.130 0.000 0.870 458 R HN 0.309 nan 8.270 nan 0.000 0.445 459 G N 0.390 109.128 108.800 -0.104 0.000 2.535 459 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.218 459 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.218 459 G C 1.161 176.107 174.900 0.076 0.000 1.122 459 G CA -0.051 45.041 45.100 -0.013 0.000 0.769 459 G HN 0.179 nan 8.290 nan 0.000 0.549 460 R N 0.008 120.602 120.500 0.156 0.000 2.148 460 R HA 0.045 4.380 4.340 -0.008 0.000 0.227 460 R C 1.156 177.599 176.300 0.239 0.000 1.103 460 R CA 0.450 56.704 56.100 0.257 0.000 0.983 460 R CB -0.674 29.904 30.300 0.464 0.000 0.874 460 R HN 0.621 nan 8.270 nan 0.000 0.451 461 I N -5.232 115.458 120.570 0.199 0.000 3.237 461 I HA 0.658 4.823 4.170 -0.008 0.000 0.308 461 I C 1.032 177.223 176.117 0.124 0.000 1.093 461 I CA -0.654 60.752 61.300 0.177 0.000 1.001 461 I CB 1.063 39.184 38.000 0.202 0.000 1.245 461 I HN 0.117 nan 8.210 nan 0.000 0.485 462 G N 1.056 109.924 108.800 0.115 0.000 2.179 462 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.257 462 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.257 462 G C 0.838 175.788 174.900 0.084 0.000 1.010 462 G CA 0.739 45.891 45.100 0.087 0.000 0.736 462 G HN 0.780 nan 8.290 nan 0.000 0.513 463 R N -0.760 119.796 120.500 0.094 0.000 2.237 463 R HA 0.100 4.435 4.340 -0.008 0.000 0.195 463 R C 0.758 177.105 176.300 0.078 0.000 0.956 463 R CA 0.191 56.345 56.100 0.090 0.000 1.029 463 R CB 0.155 30.509 30.300 0.090 0.000 0.972 463 R HN 0.262 nan 8.270 nan 0.000 0.493 464 N N 1.687 120.431 118.700 0.073 0.000 2.462 464 N HA 0.110 4.845 4.740 -0.008 0.000 0.242 464 N C -2.129 173.412 175.510 0.052 0.000 1.010 464 N CA -2.285 50.801 53.050 0.060 0.000 0.939 464 N CB 1.620 40.141 38.487 0.057 0.000 1.127 464 N HN -0.178 nan 8.380 nan 0.000 0.509 465 P HA -0.019 nan 4.420 nan 0.000 0.225 465 P C 0.459 177.778 177.300 0.032 0.000 1.148 465 P CA 0.753 63.877 63.100 0.040 0.000 0.779 465 P CB 0.330 32.053 31.700 0.039 0.000 0.780 466 A N -1.320 121.518 122.820 0.030 0.000 2.178 466 A HA 0.000 4.315 4.320 -0.008 0.000 0.211 466 A C 1.236 178.835 177.584 0.024 0.000 1.157 466 A CA 0.364 52.415 52.037 0.024 0.000 0.780 466 A CB -0.564 18.448 19.000 0.020 0.000 0.828 466 A HN 0.159 nan 8.150 nan 0.000 0.476 467 Q N 0.226 120.045 119.800 0.031 0.000 2.381 467 Q HA 0.303 4.638 4.340 -0.008 0.000 0.263 467 Q C -0.374 175.652 176.000 0.042 0.000 1.030 467 Q CA -0.192 55.632 55.803 0.034 0.000 0.772 467 Q CB 0.779 29.541 28.738 0.039 0.000 1.232 467 Q HN 0.510 nan 8.270 nan 0.000 0.476 468 E N 1.726 121.948 120.200 0.037 0.000 2.476 468 E HA -0.032 4.313 4.350 -0.008 0.000 0.199 468 E C -0.395 176.232 176.600 0.046 0.000 1.021 468 E CA 0.279 56.701 56.400 0.037 0.000 0.907 468 E CB 0.653 30.369 29.700 0.027 0.000 0.974 468 E HN 0.597 nan 8.360 nan 0.000 0.489 469 D N 0.162 120.596 120.400 0.056 0.000 2.643 469 D HA 0.061 4.696 4.640 -0.008 0.000 0.244 469 D C -0.252 176.109 176.300 0.102 0.000 1.257 469 D CA -0.396 53.645 54.000 0.069 0.000 0.831 469 D CB -0.161 40.676 40.800 0.062 0.000 1.043 469 D HN -0.241 nan 8.370 nan 0.000 0.488 470 D N 1.078 121.540 120.400 0.104 0.000 2.400 470 D HA 0.158 4.794 4.640 -0.008 0.000 0.238 470 D C 0.216 176.595 176.300 0.130 0.000 1.157 470 D CA 0.484 54.563 54.000 0.132 0.000 0.889 470 D CB 0.780 41.657 40.800 0.127 0.000 1.199 470 D HN 0.203 nan 8.370 nan 0.000 0.436 471 Q N 0.338 120.217 119.800 0.132 0.000 2.375 471 Q HA 0.390 4.725 4.340 -0.008 0.000 0.271 471 Q C -1.312 174.799 176.000 0.186 0.000 1.074 471 Q CA -0.930 54.940 55.803 0.111 0.000 0.808 471 Q CB 2.538 31.279 28.738 0.005 0.000 1.327 471 Q HN 0.476 nan 8.270 nan 0.000 0.441 472 Y N 1.749 122.103 120.300 0.090 0.000 2.376 472 Y HA 0.435 4.979 4.550 -0.009 0.000 0.326 472 Y C -1.469 174.546 175.900 0.191 0.000 0.970 472 Y CA -0.817 57.373 58.100 0.150 0.000 1.248 472 Y CB 0.897 39.475 38.460 0.198 0.000 1.117 472 Y HN 0.372 nan 8.280 nan 0.000 0.476 473 V N 8.776 128.525 119.914 -0.275 0.000 2.348 473 V HA 0.357 4.472 4.120 -0.008 0.000 0.270 473 V C -0.306 175.515 176.094 -0.456 0.000 1.037 473 V CA -0.445 61.639 62.300 -0.360 0.000 0.872 473 V CB -0.503 31.140 31.823 -0.299 0.000 1.002 473 V HN 0.625 nan 8.190 nan 0.000 0.464 474 F N 2.222 121.845 119.950 -0.545 0.000 2.639 474 F HA 0.911 5.433 4.527 -0.009 0.000 0.339 474 F C -0.132 175.561 175.800 -0.178 0.000 1.071 474 F CA -1.379 56.378 58.000 -0.405 0.000 0.994 474 F CB 2.061 40.821 39.000 -0.402 0.000 1.341 474 F HN 0.279 nan 8.300 nan 0.000 0.498 475 S N 0.854 116.574 115.700 0.035 0.000 2.736 475 S HA 0.665 5.130 4.470 -0.008 0.000 0.285 475 S C -0.437 174.259 174.600 0.159 0.000 1.163 475 S CA 0.257 58.447 58.200 -0.017 0.000 1.025 475 S CB 0.293 63.485 63.200 -0.014 0.000 1.030 475 S HN 2.158 nan 8.310 nan 0.000 0.486 476 G N 4.090 112.989 108.800 0.166 0.000 2.781 476 G HA2 -0.113 3.843 3.960 -0.008 0.000 0.683 476 G HA3 -0.113 3.843 3.960 -0.008 0.000 0.683 476 G C -1.199 173.855 174.900 0.257 0.000 1.390 476 G CA -0.633 44.576 45.100 0.181 0.000 0.850 476 G HN 0.682 nan 8.290 nan 0.000 0.557 477 D N 1.211 121.714 120.400 0.171 0.000 2.313 477 D HA 0.498 5.133 4.640 -0.008 0.000 0.247 477 D C -1.664 174.686 176.300 0.083 0.000 1.094 477 D CA -0.368 53.711 54.000 0.132 0.000 0.925 477 D CB 0.997 41.857 40.800 0.101 0.000 1.188 477 D HN 0.250 nan 8.370 nan 0.000 0.430 478 P HA 0.248 nan 4.420 nan 0.000 0.274 478 P C -0.594 176.725 177.300 0.031 0.000 1.246 478 P CA -0.512 62.598 63.100 0.016 0.000 0.795 478 P CB 0.929 32.605 31.700 -0.040 0.000 1.006 479 L N 1.978 123.223 121.223 0.038 0.000 2.342 479 L HA 0.280 4.615 4.340 -0.008 0.000 0.276 479 L C 1.279 178.181 176.870 0.054 0.000 0.997 479 L CA -0.514 54.353 54.840 0.046 0.000 0.838 479 L CB 1.398 43.488 42.059 0.052 0.000 1.224 479 L HN 0.450 nan 8.230 nan 0.000 0.416 480 K N 2.844 123.272 120.400 0.047 0.000 2.103 480 K HA -0.061 4.254 4.320 -0.008 0.000 0.204 480 K C 0.800 177.448 176.600 0.080 0.000 1.052 480 K CA 0.500 56.820 56.287 0.055 0.000 0.945 480 K CB 0.257 32.777 32.500 0.034 0.000 0.722 480 K HN 0.459 nan 8.250 nan 0.000 0.443 481 N N 2.457 121.198 118.700 0.069 0.000 2.406 481 N HA -0.071 4.664 4.740 -0.008 0.000 0.265 481 N C -0.887 174.694 175.510 0.119 0.000 1.203 481 N CA 0.234 53.331 53.050 0.077 0.000 0.945 481 N CB 0.786 39.302 38.487 0.048 0.000 1.165 481 N HN 0.233 nan 8.380 nan 0.000 0.485 482 D N 1.734 122.250 120.400 0.194 0.000 2.623 482 D HA 0.051 4.686 4.640 -0.008 0.000 0.252 482 D C 0.358 176.888 176.300 0.384 0.000 1.294 482 D CA -0.090 54.076 54.000 0.278 0.000 0.824 482 D CB -0.213 40.792 40.800 0.342 0.000 1.070 482 D HN 0.489 nan 8.370 nan 0.000 0.487 483 E N 0.760 121.097 120.200 0.229 0.000 2.209 483 E HA -0.176 4.169 4.350 -0.008 0.000 0.196 483 E C 0.978 177.707 176.600 0.215 0.000 0.993 483 E CA 1.488 57.990 56.400 0.170 0.000 0.819 483 E CB 0.126 29.842 29.700 0.026 0.000 0.745 483 E HN 0.442 nan 8.360 nan 0.000 0.477 484 D N -0.441 120.044 120.400 0.143 0.000 2.349 484 D HA -0.113 4.522 4.640 -0.008 0.000 0.224 484 D C 0.555 176.873 176.300 0.030 0.000 1.029 484 D CA 0.200 54.244 54.000 0.072 0.000 0.879 484 D CB -0.314 40.496 40.800 0.018 0.000 0.906 484 D HN 0.066 nan 8.370 nan 0.000 0.528 485 H N 0.952 119.981 119.070 -0.069 0.000 2.886 485 H HA 0.340 4.890 4.556 -0.008 0.000 0.329 485 H C 1.047 176.160 175.328 -0.358 0.000 1.044 485 H CA 0.502 56.347 56.048 -0.339 0.000 1.456 485 H CB 1.621 30.938 29.762 -0.742 0.000 1.464 485 H HN 0.050 nan 8.280 nan 0.000 0.573 486 A N 5.035 127.803 122.820 -0.086 0.000 2.125 486 A HA -0.170 4.146 4.320 -0.008 0.000 0.219 486 A C 1.989 179.579 177.584 0.011 0.000 1.156 486 A CA 1.400 53.409 52.037 -0.047 0.000 0.671 486 A CB -0.942 17.969 19.000 -0.148 0.000 0.794 486 A HN 0.968 nan 8.150 nan 0.000 0.459 487 H N -3.928 115.148 119.070 0.011 0.000 2.491 487 H HA -0.137 4.414 4.556 -0.008 0.000 0.290 487 H C 1.749 176.858 175.328 -0.365 0.000 1.050 487 H CA 0.902 56.734 56.048 -0.360 0.000 1.309 487 H CB -0.329 28.981 29.762 -0.754 0.000 1.392 487 H HN 0.741 nan 8.280 nan 0.000 0.554 488 W N 1.908 123.344 121.300 0.226 0.000 2.453 488 W HA -0.014 4.641 4.660 -0.008 0.000 0.289 488 W C 2.532 179.083 176.519 0.053 0.000 1.215 488 W CA 0.839 58.264 57.345 0.134 0.000 1.297 488 W CB -0.063 29.473 29.460 0.126 0.000 1.113 488 W HN 0.054 nan 8.180 nan 0.000 0.551 489 T N 0.435 115.125 114.554 0.226 0.000 2.737 489 T HA -0.176 4.169 4.350 -0.008 0.000 0.265 489 T C 1.365 175.983 174.700 -0.138 0.000 1.038 489 T CA 1.580 63.719 62.100 0.065 0.000 1.144 489 T CB -0.320 68.578 68.868 0.050 0.000 0.866 489 T HN 0.196 nan 8.240 nan 0.000 0.434 490 E N 1.036 121.189 120.200 -0.080 0.000 2.106 490 E HA -0.037 4.308 4.350 -0.008 0.000 0.192 490 E C 2.540 179.090 176.600 -0.083 0.000 0.984 490 E CA 0.843 57.178 56.400 -0.109 0.000 0.806 490 E CB -0.191 29.489 29.700 -0.033 0.000 0.750 490 E HN 0.462 nan 8.360 nan 0.000 0.458 491 A N 1.484 124.284 122.820 -0.034 0.000 1.933 491 A HA -0.192 4.123 4.320 -0.008 0.000 0.218 491 A C 2.079 179.677 177.584 0.023 0.000 1.175 491 A CA 1.304 53.336 52.037 -0.008 0.000 0.628 491 A CB -0.166 18.850 19.000 0.027 0.000 0.814 491 A HN -0.068 nan 8.150 nan 0.000 0.444 492 K N -0.503 119.920 120.400 0.038 0.000 2.155 492 K HA 0.132 4.447 4.320 -0.008 0.000 0.203 492 K C 1.879 178.497 176.600 0.031 0.000 1.052 492 K CA 1.149 57.493 56.287 0.095 0.000 0.948 492 K CB -0.480 32.156 32.500 0.227 0.000 0.728 492 K HN 0.583 nan 8.250 nan 0.000 0.448 493 M N -0.072 119.352 119.600 -0.293 0.000 2.159 493 M HA -0.153 4.322 4.480 -0.008 0.000 0.263 493 M C 1.869 178.138 176.300 -0.052 0.000 1.063 493 M CA 1.385 56.407 55.300 -0.462 0.000 1.110 493 M CB -0.188 31.981 32.600 -0.717 0.000 1.374 493 M HN 0.012 nan 8.290 nan 0.000 0.411 494 L N -0.887 120.373 121.223 0.061 0.000 2.049 494 L HA -0.160 4.175 4.340 -0.008 0.000 0.203 494 L C 2.355 179.272 176.870 0.079 0.000 1.074 494 L CA 0.557 55.486 54.840 0.149 0.000 0.749 494 L CB -0.696 41.398 42.059 0.058 0.000 0.907 494 L HN 0.234 nan 8.230 nan 0.000 0.439 495 L N 0.084 121.331 121.223 0.040 0.000 2.191 495 L HA -0.197 4.138 4.340 -0.008 0.000 0.212 495 L C 1.750 178.609 176.870 -0.019 0.000 1.103 495 L CA 1.710 56.563 54.840 0.022 0.000 0.769 495 L CB -0.655 41.433 42.059 0.048 0.000 0.908 495 L HN 0.188 nan 8.230 nan 0.000 0.438 496 D N -0.609 119.796 120.400 0.008 0.000 2.350 496 D HA -0.076 4.559 4.640 -0.008 0.000 0.216 496 D C 1.154 177.397 176.300 -0.094 0.000 0.968 496 D CA 0.702 54.685 54.000 -0.029 0.000 0.894 496 D CB -0.042 40.797 40.800 0.065 0.000 0.909 496 D HN 0.444 nan 8.370 nan 0.000 0.520 497 N N -0.239 118.440 118.700 -0.034 0.000 2.177 497 N HA 0.140 4.875 4.740 -0.008 0.000 0.218 497 N C -0.046 175.502 175.510 0.063 0.000 1.182 497 N CA -0.064 53.024 53.050 0.063 0.000 0.882 497 N CB 1.754 40.361 38.487 0.198 0.000 1.052 497 N HN 0.179 nan 8.380 nan 0.000 0.519 498 I N 1.057 121.554 120.570 -0.121 0.000 2.392 498 I HA 0.275 4.440 4.170 -0.008 0.000 0.295 498 I C -0.893 175.106 176.117 -0.198 0.000 0.985 498 I CA -0.631 60.644 61.300 -0.042 0.000 1.221 498 I CB 0.873 38.849 38.000 -0.040 0.000 1.366 498 I HN -0.131 nan 8.210 nan 0.000 0.467 499 Y N 2.899 123.249 120.300 0.083 0.000 2.499 499 Y HA 0.362 4.907 4.550 -0.008 0.000 0.347 499 Y C 0.491 176.501 175.900 0.185 0.000 0.987 499 Y CA -0.759 57.407 58.100 0.109 0.000 1.044 499 Y CB 1.977 40.476 38.460 0.065 0.000 1.245 499 Y HN 0.356 nan 8.280 nan 0.000 0.461 500 T N 4.768 119.504 114.554 0.304 0.000 2.904 500 T HA 0.133 4.478 4.350 -0.008 0.000 0.290 500 T C -1.516 173.302 174.700 0.196 0.000 1.018 500 T CA -1.513 60.734 62.100 0.246 0.000 1.075 500 T CB 0.835 69.755 68.868 0.086 0.000 0.986 500 T HN 0.465 nan 8.240 nan 0.000 0.523 501 P HA -0.083 nan 4.420 nan 0.000 0.219 501 P C 0.795 178.140 177.300 0.075 0.000 1.146 501 P CA 1.082 64.246 63.100 0.106 0.000 0.808 501 P CB 0.342 32.095 31.700 0.088 0.000 0.779 502 E N -0.753 119.489 120.200 0.070 0.000 2.150 502 E HA 0.074 4.419 4.350 -0.008 0.000 0.193 502 E C 1.682 178.322 176.600 0.066 0.000 0.985 502 E CA 1.544 57.975 56.400 0.052 0.000 0.814 502 E CB -0.699 29.023 29.700 0.037 0.000 0.752 502 E HN 0.373 nan 8.360 nan 0.000 0.466 503 G N -0.564 108.300 108.800 0.106 0.000 2.273 503 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.162 503 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.162 503 G C 0.023 175.039 174.900 0.195 0.000 1.006 503 G CA -0.370 44.817 45.100 0.145 0.000 0.704 503 G HN 0.114 nan 8.290 nan 0.000 0.487 504 I N 2.350 123.001 120.570 0.134 0.000 2.371 504 I HA 0.362 4.527 4.170 -0.008 0.000 0.290 504 I C 0.820 176.964 176.117 0.045 0.000 1.028 504 I CA -0.672 60.676 61.300 0.080 0.000 1.345 504 I CB 1.156 39.176 38.000 0.034 0.000 1.407 504 I HN -0.003 nan 8.210 nan 0.000 0.501 505 I N 8.657 129.203 120.570 -0.039 0.000 2.517 505 I HA 0.144 4.309 4.170 -0.008 0.000 0.285 505 I C -1.936 174.143 176.117 -0.064 0.000 1.106 505 I CA -1.496 59.703 61.300 -0.168 0.000 1.402 505 I CB 0.207 38.049 38.000 -0.263 0.000 1.399 505 I HN 0.299 nan 8.210 nan 0.000 0.535 506 P HA 0.138 nan 4.420 nan 0.000 0.272 506 P C -0.542 176.768 177.300 0.018 0.000 1.230 506 P CA -0.336 62.770 63.100 0.010 0.000 0.788 506 P CB 0.558 32.299 31.700 0.068 0.000 0.949 507 T N -1.100 113.475 114.554 0.034 0.000 2.925 507 T HA 0.539 4.884 4.350 -0.008 0.000 0.285 507 T C 0.263 175.017 174.700 0.090 0.000 1.021 507 T CA -1.007 61.121 62.100 0.046 0.000 1.042 507 T CB 0.349 69.234 68.868 0.028 0.000 1.037 507 T HN 0.113 nan 8.240 nan 0.000 0.481 508 L N 2.142 123.423 121.223 0.097 0.000 2.543 508 L HA 0.158 4.493 4.340 -0.008 0.000 0.285 508 L C 0.740 177.727 176.870 0.195 0.000 1.236 508 L CA -0.640 54.289 54.840 0.148 0.000 0.871 508 L CB -0.068 42.064 42.059 0.123 0.000 1.121 508 L HN 0.653 nan 8.230 nan 0.000 0.501 509 F N 2.331 122.340 119.950 0.098 0.000 2.623 509 F HA 0.016 4.538 4.527 -0.008 0.000 0.386 509 F C 1.461 177.305 175.800 0.074 0.000 1.068 509 F CA 0.222 58.293 58.000 0.118 0.000 1.265 509 F CB 0.444 39.566 39.000 0.203 0.000 1.026 509 F HN 0.620 nan 8.300 nan 0.000 0.568 510 G N 6.035 114.610 108.800 -0.375 0.000 2.808 510 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.225 510 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.225 510 G C -0.737 173.915 174.900 -0.413 0.000 1.210 510 G CA 1.106 45.965 45.100 -0.402 0.000 0.777 510 G HN 0.637 nan 8.290 nan 0.000 0.640 511 P HA 0.018 nan 4.420 nan 0.000 0.223 511 P C 1.069 178.237 177.300 -0.220 0.000 1.144 511 P CA 1.204 64.092 63.100 -0.353 0.000 0.783 511 P CB 0.044 31.540 31.700 -0.339 0.000 0.771 512 E N -1.490 118.610 120.200 -0.165 0.000 2.501 512 E HA 0.119 4.464 4.350 -0.008 0.000 0.200 512 E C 0.307 176.830 176.600 -0.128 0.000 1.016 512 E CA -0.248 56.090 56.400 -0.104 0.000 0.921 512 E CB 0.216 30.011 29.700 0.158 0.000 1.034 512 E HN 0.269 nan 8.360 nan 0.000 0.468 513 R N 1.460 121.882 120.500 -0.129 0.000 2.490 513 R HA 0.118 4.454 4.340 -0.008 0.000 0.278 513 R C 0.081 176.296 176.300 -0.143 0.000 1.069 513 R CA -0.311 55.729 56.100 -0.100 0.000 1.080 513 R CB 0.533 30.787 30.300 -0.078 0.000 1.030 513 R HN 0.006 nan 8.270 nan 0.000 0.491 514 E N 1.374 121.508 120.200 -0.111 0.000 2.476 514 E HA -0.226 4.119 4.350 -0.008 0.000 0.251 514 E C 0.167 176.653 176.600 -0.189 0.000 1.130 514 E CA 0.659 56.989 56.400 -0.116 0.000 0.736 514 E CB -0.697 28.947 29.700 -0.095 0.000 1.298 514 E HN 0.576 nan 8.360 nan 0.000 0.400 515 K N -0.475 119.747 120.400 -0.297 0.000 2.217 515 K HA 0.010 4.325 4.320 -0.008 0.000 0.202 515 K C 1.358 177.799 176.600 -0.265 0.000 1.051 515 K CA 0.924 56.910 56.287 -0.500 0.000 0.952 515 K CB 0.320 32.105 32.500 -1.191 0.000 0.736 515 K HN 0.317 nan 8.250 nan 0.000 0.453 516 T N -0.208 114.284 114.554 -0.104 0.000 2.883 516 T HA 0.238 4.583 4.350 -0.008 0.000 0.301 516 T C -1.459 173.248 174.700 0.011 0.000 1.158 516 T CA -0.719 61.381 62.100 0.001 0.000 1.007 516 T CB 1.488 70.416 68.868 0.099 0.000 1.186 516 T HN -0.188 nan 8.240 nan 0.000 0.499 517 Q N 2.616 122.428 119.800 0.019 0.000 2.320 517 Q HA 0.459 4.795 4.340 -0.008 0.000 0.262 517 Q C 1.272 177.278 176.000 0.010 0.000 1.225 517 Q CA 0.576 56.382 55.803 0.006 0.000 0.916 517 Q CB 0.142 28.883 28.738 0.005 0.000 1.417 517 Q HN 0.813 nan 8.270 nan 0.000 0.462 518 A N 4.521 127.340 122.820 -0.003 0.000 2.371 518 A HA -0.245 4.070 4.320 -0.008 0.000 0.222 518 A C 0.978 178.521 177.584 -0.068 0.000 1.456 518 A CA 1.765 53.796 52.037 -0.009 0.000 0.945 518 A CB -1.149 17.837 19.000 -0.024 0.000 0.769 518 A HN 0.804 nan 8.150 nan 0.000 0.531 519 I N -1.972 118.525 120.570 -0.121 0.000 2.886 519 I HA 0.393 4.559 4.170 -0.008 0.000 0.299 519 I C -0.957 175.085 176.117 -0.125 0.000 1.044 519 I CA -0.687 60.554 61.300 -0.098 0.000 1.310 519 I CB -0.224 37.722 38.000 -0.089 0.000 1.441 519 I HN 0.287 nan 8.210 nan 0.000 0.578 520 D N 2.397 122.746 120.400 -0.085 0.000 2.341 520 D HA 0.376 5.011 4.640 -0.008 0.000 0.245 520 D C 1.210 177.453 176.300 -0.095 0.000 1.106 520 D CA 1.115 55.070 54.000 -0.074 0.000 0.905 520 D CB 0.954 41.728 40.800 -0.043 0.000 1.202 520 D HN 0.972 nan 8.370 nan 0.000 0.426 521 G N 1.612 110.359 108.800 -0.088 0.000 2.168 521 G HA2 -0.370 3.585 3.960 -0.008 0.000 0.257 521 G HA3 -0.370 3.585 3.960 -0.008 0.000 0.257 521 G C 0.889 175.703 174.900 -0.143 0.000 0.997 521 G CA 0.600 45.650 45.100 -0.083 0.000 0.708 521 G HN 0.620 nan 8.290 nan 0.000 0.520 522 E N -1.034 118.990 120.200 -0.293 0.000 2.208 522 E HA 0.042 4.387 4.350 -0.008 0.000 0.193 522 E C 1.132 177.399 176.600 -0.555 0.000 0.988 522 E CA 0.660 56.758 56.400 -0.502 0.000 0.828 522 E CB -0.066 29.148 29.700 -0.810 0.000 0.763 522 E HN 0.590 nan 8.360 nan 0.000 0.478 523 F N 0.370 120.254 119.950 -0.110 0.000 2.639 523 F HA 0.268 4.790 4.527 -0.008 0.000 0.302 523 F C 0.609 176.399 175.800 -0.018 0.000 1.097 523 F CA -0.349 57.548 58.000 -0.171 0.000 1.294 523 F CB 0.236 38.952 39.000 -0.474 0.000 1.027 523 F HN -0.333 nan 8.300 nan 0.000 0.550 524 R N 2.034 122.590 120.500 0.093 0.000 2.480 524 R HA 0.200 4.536 4.340 -0.008 0.000 0.303 524 R C -0.402 175.946 176.300 0.081 0.000 0.985 524 R CA 0.291 56.438 56.100 0.078 0.000 1.051 524 R CB 0.164 30.492 30.300 0.048 0.000 0.935 524 R HN 0.258 nan 8.270 nan 0.000 0.410 525 L N 3.559 124.822 121.223 0.067 0.000 2.331 525 L HA 0.510 4.846 4.340 -0.008 0.000 0.275 525 L C 0.315 177.211 176.870 0.042 0.000 1.022 525 L CA -1.055 53.790 54.840 0.008 0.000 0.812 525 L CB 1.588 43.601 42.059 -0.077 0.000 1.257 525 L HN 0.325 nan 8.230 nan 0.000 0.435 526 R N 0.112 120.617 120.500 0.009 0.000 2.573 526 R HA 0.560 4.895 4.340 -0.008 0.000 0.272 526 R C 0.794 177.098 176.300 0.006 0.000 1.009 526 R CA 0.648 56.756 56.100 0.013 0.000 1.059 526 R CB 1.194 31.495 30.300 0.001 0.000 1.112 526 R HN 0.775 nan 8.270 nan 0.000 0.517 527 G N 1.833 110.633 108.800 -0.000 0.000 2.679 527 G HA2 -0.508 3.447 3.960 -0.008 0.000 0.373 527 G HA3 -0.508 3.447 3.960 -0.008 0.000 0.373 527 G C 0.962 175.867 174.900 0.008 0.000 1.114 527 G CA 1.419 46.517 45.100 -0.004 0.000 0.898 527 G HN 0.820 nan 8.290 nan 0.000 0.648 528 E N 0.352 120.558 120.200 0.010 0.000 2.268 528 E HA -0.055 4.290 4.350 -0.008 0.000 0.195 528 E C 2.355 178.972 176.600 0.029 0.000 0.995 528 E CA 1.519 57.931 56.400 0.021 0.000 0.836 528 E CB -0.273 29.441 29.700 0.023 0.000 0.763 528 E HN 0.766 nan 8.360 nan 0.000 0.491 529 Q N 0.296 120.104 119.800 0.013 0.000 2.119 529 Q HA -0.111 4.224 4.340 -0.008 0.000 0.201 529 Q C 2.289 178.316 176.000 0.046 0.000 0.972 529 Q CA 1.283 57.084 55.803 -0.003 0.000 0.847 529 Q CB -0.144 28.557 28.738 -0.062 0.000 0.903 529 Q HN 0.272 nan 8.270 nan 0.000 0.433 530 R N 1.268 121.810 120.500 0.069 0.000 2.092 530 R HA -0.135 4.200 4.340 -0.008 0.000 0.231 530 R C 2.068 178.470 176.300 0.170 0.000 1.119 530 R CA 1.373 57.566 56.100 0.155 0.000 0.970 530 R CB 0.067 30.449 30.300 0.137 0.000 0.864 530 R HN -0.001 nan 8.270 nan 0.000 0.440 531 K N -0.570 119.884 120.400 0.090 0.000 2.057 531 K HA -0.078 4.237 4.320 -0.008 0.000 0.206 531 K C 1.763 178.392 176.600 0.049 0.000 1.050 531 K CA 1.955 58.272 56.287 0.051 0.000 0.935 531 K CB 0.042 32.558 32.500 0.027 0.000 0.715 531 K HN 0.153 nan 8.250 nan 0.000 0.439 532 T N 0.801 115.406 114.554 0.085 0.000 2.708 532 T HA -0.152 4.193 4.350 -0.008 0.000 0.266 532 T C 1.358 176.140 174.700 0.137 0.000 1.037 532 T CA 1.275 63.444 62.100 0.115 0.000 1.146 532 T CB -0.415 68.524 68.868 0.120 0.000 0.865 532 T HN 0.235 nan 8.240 nan 0.000 0.435 533 F N 2.302 122.235 119.950 -0.028 0.000 2.063 533 F HA -0.199 4.323 4.527 -0.008 0.000 0.298 533 F C 2.235 178.018 175.800 -0.029 0.000 1.109 533 F CA 0.985 58.959 58.000 -0.044 0.000 1.212 533 F CB -0.930 38.048 39.000 -0.037 0.000 0.973 533 F HN -0.055 nan 8.300 nan 0.000 0.480 534 V N 0.154 119.968 119.914 -0.166 0.000 2.358 534 V HA -0.280 3.835 4.120 -0.008 0.000 0.246 534 V C 2.406 178.367 176.094 -0.222 0.000 1.047 534 V CA 2.175 64.308 62.300 -0.279 0.000 1.035 534 V CB -0.747 30.995 31.823 -0.135 0.000 0.658 534 V HN 0.395 nan 8.190 nan 0.000 0.452 535 E N -0.024 120.073 120.200 -0.173 0.000 2.077 535 E HA -0.210 4.135 4.350 -0.008 0.000 0.193 535 E C 2.186 178.626 176.600 -0.266 0.000 0.989 535 E CA 1.204 57.423 56.400 -0.302 0.000 0.800 535 E CB -0.130 29.337 29.700 -0.387 0.000 0.746 535 E HN 0.546 nan 8.360 nan 0.000 0.452 536 L N -0.051 121.175 121.223 0.005 0.000 2.191 536 L HA -0.177 4.158 4.340 -0.008 0.000 0.212 536 L C 2.481 179.369 176.870 0.030 0.000 1.103 536 L CA 0.878 55.850 54.840 0.220 0.000 0.769 536 L CB -0.179 42.004 42.059 0.208 0.000 0.908 536 L HN 0.282 nan 8.230 nan 0.000 0.438 537 M N -1.427 118.097 119.600 -0.126 0.000 2.216 537 M HA -0.111 4.364 4.480 -0.008 0.000 0.264 537 M C 2.415 178.653 176.300 -0.104 0.000 1.080 537 M CA 1.439 56.644 55.300 -0.158 0.000 1.153 537 M CB -0.110 32.313 32.600 -0.295 0.000 1.356 537 M HN -0.008 nan 8.290 nan 0.000 0.432 538 R N -0.176 120.251 120.500 -0.122 0.000 2.075 538 R HA 0.053 4.388 4.340 -0.008 0.000 0.226 538 R C 2.113 178.386 176.300 -0.046 0.000 1.114 538 R CA 1.323 57.369 56.100 -0.090 0.000 0.972 538 R CB 0.054 30.287 30.300 -0.112 0.000 0.869 538 R HN 0.233 nan 8.270 nan 0.000 0.437 539 R N -1.892 118.570 120.500 -0.063 0.000 2.146 539 R HA 0.169 4.504 4.340 -0.008 0.000 0.206 539 R C 2.020 178.471 176.300 0.253 0.000 1.049 539 R CA 0.937 57.050 56.100 0.021 0.000 1.029 539 R CB 0.062 30.256 30.300 -0.176 0.000 0.949 539 R HN 0.262 nan 8.270 nan 0.000 0.471 540 G N 0.414 109.426 108.800 0.354 0.000 2.623 540 G HA2 -0.126 3.829 3.960 -0.008 0.000 0.214 540 G HA3 -0.126 3.829 3.960 -0.008 0.000 0.214 540 G C -0.090 174.868 174.900 0.097 0.000 1.138 540 G CA 0.210 45.565 45.100 0.425 0.000 0.794 540 G HN 0.218 nan 8.290 nan 0.000 0.535 541 D N -0.733 119.702 120.400 0.058 0.000 2.870 541 D HA -0.136 4.500 4.640 -0.008 0.000 0.228 541 D C 0.297 176.577 176.300 -0.033 0.000 1.147 541 D CA 0.617 54.625 54.000 0.013 0.000 0.757 541 D CB -1.523 39.307 40.800 0.050 0.000 1.091 541 D HN 0.315 nan 8.370 nan 0.000 0.429 542 L N -0.190 120.992 121.223 -0.069 0.000 2.343 542 L HA 0.441 4.776 4.340 -0.008 0.000 0.275 542 L C -1.731 175.103 176.870 -0.059 0.000 1.056 542 L CA -1.804 52.989 54.840 -0.079 0.000 0.804 542 L CB 0.738 42.734 42.059 -0.105 0.000 1.203 542 L HN -0.311 nan 8.230 nan 0.000 0.440 543 P HA 0.001 nan 4.420 nan 0.000 0.271 543 P C 0.863 178.170 177.300 0.011 0.000 1.238 543 P CA -0.397 62.695 63.100 -0.013 0.000 0.794 543 P CB 0.630 32.338 31.700 0.014 0.000 0.959 544 V N -0.497 119.431 119.914 0.023 0.000 2.343 544 V HA -0.210 3.905 4.120 -0.008 0.000 0.247 544 V C 1.909 178.105 176.094 0.171 0.000 1.051 544 V CA 1.737 64.076 62.300 0.066 0.000 1.036 544 V CB -1.376 30.472 31.823 0.041 0.000 0.654 544 V HN 0.691 nan 8.190 nan 0.000 0.451 545 W N 0.388 121.664 121.300 -0.039 0.000 2.355 545 W HA -0.201 4.454 4.660 -0.008 0.000 0.309 545 W C 2.190 178.677 176.519 -0.054 0.000 1.206 545 W CA 1.811 59.120 57.345 -0.060 0.000 1.284 545 W CB -0.310 29.098 29.460 -0.086 0.000 1.145 545 W HN 0.194 nan 8.180 nan 0.000 0.502 546 L N 0.708 122.008 121.223 0.130 0.000 2.017 546 L HA -0.183 4.152 4.340 -0.008 0.000 0.208 546 L C 2.513 179.187 176.870 -0.326 0.000 1.073 546 L CA 2.612 57.374 54.840 -0.130 0.000 0.745 546 L CB -1.206 40.916 42.059 0.105 0.000 0.894 546 L HN -0.093 nan 8.230 nan 0.000 0.432 547 S N -1.453 114.179 115.700 -0.114 0.000 2.370 547 S HA -0.262 4.203 4.470 -0.008 0.000 0.226 547 S C 1.857 176.476 174.600 0.032 0.000 1.033 547 S CA 1.605 59.783 58.200 -0.036 0.000 1.011 547 S CB -0.725 62.474 63.200 -0.001 0.000 0.852 547 S HN 0.619 nan 8.310 nan 0.000 0.457 548 Y N 2.485 122.749 120.300 -0.060 0.000 2.145 548 Y HA -0.126 4.419 4.550 -0.008 0.000 0.286 548 Y C 2.165 177.694 175.900 -0.617 0.000 1.145 548 Y CA 1.492 59.368 58.100 -0.373 0.000 1.148 548 Y CB -0.153 38.013 38.460 -0.489 0.000 0.981 548 Y HN -0.028 nan 8.280 nan 0.000 0.507 549 K N -0.212 119.634 120.400 -0.923 0.000 2.057 549 K HA -0.112 4.203 4.320 -0.008 0.000 0.207 549 K C 2.123 177.732 176.600 -1.651 0.000 1.049 549 K CA 1.479 56.900 56.287 -1.443 0.000 0.931 549 K CB -0.770 30.502 32.500 -2.047 0.000 0.714 549 K HN 0.319 nan 8.250 nan 0.000 0.440 550 V N 1.292 120.394 119.914 -1.352 0.000 2.283 550 V HA -0.191 3.924 4.120 -0.008 0.000 0.243 550 V C 2.493 178.244 176.094 -0.571 0.000 1.039 550 V CA 1.883 63.555 62.300 -1.046 0.000 1.016 550 V CB -0.834 30.433 31.823 -0.926 0.000 0.650 550 V HN 0.259 nan 8.190 nan 0.000 0.449 551 A N 1.034 123.588 122.820 -0.443 0.000 1.908 551 A HA -0.211 4.104 4.320 -0.008 0.000 0.218 551 A C 2.461 179.823 177.584 -0.370 0.000 1.181 551 A CA 2.372 54.242 52.037 -0.277 0.000 0.627 551 A CB -0.788 18.136 19.000 -0.128 0.000 0.818 551 A HN 0.691 nan 8.150 nan 0.000 0.445 552 S N -0.548 114.774 115.700 -0.631 0.000 2.522 552 S HA 0.301 4.767 4.470 -0.008 0.000 0.227 552 S C 1.605 176.002 174.600 -0.339 0.000 0.986 552 S CA 0.793 58.650 58.200 -0.571 0.000 0.929 552 S CB -0.240 62.396 63.200 -0.939 0.000 0.769 552 S HN 0.835 nan 8.310 nan 0.000 0.529 553 A N 0.885 123.520 122.820 -0.309 0.000 2.251 553 A HA 0.583 4.898 4.320 -0.008 0.000 0.209 553 A C 1.698 179.263 177.584 -0.030 0.000 1.187 553 A CA 0.353 52.337 52.037 -0.089 0.000 0.823 553 A CB -1.063 17.989 19.000 0.086 0.000 0.846 553 A HN 1.435 nan 8.150 nan 0.000 0.486 554 G N -0.740 108.014 108.800 -0.076 0.000 2.136 554 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.242 554 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.242 554 G C 0.041 174.951 174.900 0.017 0.000 0.989 554 G CA 0.279 45.364 45.100 -0.025 0.000 0.682 554 G HN 0.466 nan 8.290 nan 0.000 0.522 555 I N 1.669 122.249 120.570 0.017 0.000 2.428 555 I HA 0.335 4.500 4.170 -0.008 0.000 0.289 555 I C 1.013 177.184 176.117 0.089 0.000 1.019 555 I CA -0.414 60.933 61.300 0.080 0.000 1.351 555 I CB 1.425 39.495 38.000 0.117 0.000 1.412 555 I HN 0.099 nan 8.210 nan 0.000 0.513 556 S N 4.044 119.816 115.700 0.120 0.000 2.603 556 S HA 0.017 4.482 4.470 -0.008 0.000 0.268 556 S C 0.738 175.461 174.600 0.205 0.000 1.317 556 S CA -0.425 57.861 58.200 0.144 0.000 1.012 556 S CB 0.597 63.868 63.200 0.119 0.000 0.926 556 S HN 0.611 nan 8.310 nan 0.000 0.539 557 Y N 1.981 122.356 120.300 0.124 0.000 2.207 557 Y HA -0.115 4.429 4.550 -0.008 0.000 0.287 557 Y C 1.692 177.686 175.900 0.157 0.000 1.156 557 Y CA 1.683 59.889 58.100 0.176 0.000 1.182 557 Y CB 0.102 38.648 38.460 0.144 0.000 0.979 557 Y HN 0.401 nan 8.280 nan 0.000 0.521 558 K N 0.347 120.727 120.400 -0.033 0.000 2.404 558 K HA 0.012 4.328 4.320 -0.008 0.000 0.194 558 K C -0.302 176.231 176.600 -0.111 0.000 1.023 558 K CA 0.277 56.462 56.287 -0.169 0.000 1.094 558 K CB -0.145 32.340 32.500 -0.025 0.000 0.841 558 K HN 0.266 nan 8.250 nan 0.000 0.523 559 D N 1.585 121.986 120.400 0.002 0.000 2.365 559 D HA 0.055 4.690 4.640 -0.008 0.000 0.237 559 D C 0.404 176.764 176.300 0.100 0.000 1.190 559 D CA -0.032 54.005 54.000 0.062 0.000 0.867 559 D CB 0.610 41.487 40.800 0.130 0.000 1.050 559 D HN -0.209 nan 8.370 nan 0.000 0.491 560 R N 3.170 123.643 120.500 -0.044 0.000 2.466 560 R HA 0.090 4.425 4.340 -0.008 0.000 0.279 560 R C 1.217 177.401 176.300 -0.194 0.000 0.976 560 R CA -0.257 55.697 56.100 -0.244 0.000 1.081 560 R CB 0.253 30.331 30.300 -0.370 0.000 1.215 560 R HN 0.544 nan 8.270 nan 0.000 0.546 561 E N 0.798 121.034 120.200 0.060 0.000 2.130 561 E HA -0.194 4.151 4.350 -0.008 0.000 0.196 561 E C 1.555 178.214 176.600 0.098 0.000 0.998 561 E CA 1.218 57.717 56.400 0.165 0.000 0.806 561 E CB 0.000 29.799 29.700 0.164 0.000 0.738 561 E HN 0.506 nan 8.360 nan 0.000 0.459 562 W N -0.289 121.044 121.300 0.055 0.000 2.468 562 W HA -0.108 4.547 4.660 -0.008 0.000 0.262 562 W C 1.430 177.907 176.519 -0.070 0.000 1.241 562 W CA 0.278 57.638 57.345 0.026 0.000 1.232 562 W CB -1.301 28.281 29.460 0.203 0.000 1.124 562 W HN -0.013 nan 8.180 nan 0.000 0.597 563 C N 0.580 119.279 119.300 -1.003 0.000 2.491 563 C HA -0.023 4.433 4.460 -0.008 0.000 0.277 563 C C 1.733 176.083 174.990 -1.066 0.000 1.455 563 C CA 0.559 58.809 59.018 -1.280 0.000 1.758 563 C CB -1.950 24.704 27.740 -1.810 0.000 1.745 563 C HN 0.292 nan 8.230 nan 0.000 0.558 564 F N -0.752 119.100 119.950 -0.163 0.000 2.831 564 F HA 0.122 4.644 4.527 -0.008 0.000 0.334 564 F C 2.005 177.762 175.800 -0.071 0.000 1.071 564 F CA 0.426 58.355 58.000 -0.117 0.000 1.172 564 F CB -0.758 38.158 39.000 -0.141 0.000 1.054 564 F HN 0.079 nan 8.300 nan 0.000 0.572 565 T N -1.920 112.679 114.554 0.074 0.000 3.105 565 T HA 0.389 4.734 4.350 -0.008 0.000 0.253 565 T C 1.085 175.775 174.700 -0.017 0.000 1.047 565 T CA 0.079 62.202 62.100 0.038 0.000 0.944 565 T CB -0.405 68.488 68.868 0.041 0.000 1.016 565 T HN 0.114 nan 8.240 nan 0.000 0.544 566 G N 1.992 110.779 108.800 -0.023 0.000 2.594 566 G HA2 0.404 4.359 3.960 -0.008 0.000 0.243 566 G HA3 0.404 4.359 3.960 -0.008 0.000 0.243 566 G C 0.017 174.899 174.900 -0.029 0.000 1.229 566 G CA -0.784 44.287 45.100 -0.048 0.000 0.843 566 G HN 0.753 nan 8.290 nan 0.000 0.578 567 E N 0.473 120.653 120.200 -0.034 0.000 2.442 567 E HA 0.055 4.400 4.350 -0.008 0.000 0.260 567 E C 1.354 177.949 176.600 -0.009 0.000 1.148 567 E CA -0.522 55.867 56.400 -0.018 0.000 0.976 567 E CB 1.036 30.728 29.700 -0.013 0.000 0.967 567 E HN 0.496 nan 8.360 nan 0.000 0.454 568 R N 0.865 121.361 120.500 -0.007 0.000 2.119 568 R HA -0.220 4.115 4.340 -0.008 0.000 0.246 568 R C 1.447 177.743 176.300 -0.008 0.000 1.146 568 R CA 2.134 58.229 56.100 -0.007 0.000 0.962 568 R CB -0.271 30.026 30.300 -0.006 0.000 0.863 568 R HN 0.571 nan 8.270 nan 0.000 0.442 569 N N 0.526 119.224 118.700 -0.004 0.000 2.453 569 N HA -0.099 4.636 4.740 -0.008 0.000 0.183 569 N C 0.600 176.104 175.510 -0.010 0.000 1.041 569 N CA 0.861 53.909 53.050 -0.004 0.000 0.900 569 N CB -0.228 38.263 38.487 0.007 0.000 0.961 569 N HN 0.228 nan 8.380 nan 0.000 0.443 570 N N 0.376 119.073 118.700 -0.005 0.000 2.461 570 N HA -0.047 4.688 4.740 -0.008 0.000 0.188 570 N C 0.047 175.537 175.510 -0.034 0.000 1.134 570 N CA 0.064 53.112 53.050 -0.004 0.000 0.878 570 N CB -0.066 38.437 38.487 0.027 0.000 0.972 570 N HN 0.255 nan 8.380 nan 0.000 0.456 571 Q N 1.213 120.991 119.800 -0.037 0.000 2.247 571 Q HA 0.083 4.418 4.340 -0.008 0.000 0.288 571 Q C -0.506 175.439 176.000 -0.092 0.000 1.079 571 Q CA 0.478 56.255 55.803 -0.044 0.000 0.932 571 Q CB 0.074 28.794 28.738 -0.030 0.000 1.133 571 Q HN 0.255 nan 8.270 nan 0.000 0.377 572 I N 5.230 125.743 120.570 -0.096 0.000 2.371 572 I HA 0.106 4.271 4.170 -0.008 0.000 0.290 572 I C -0.542 175.528 176.117 -0.078 0.000 1.028 572 I CA -0.641 60.565 61.300 -0.156 0.000 1.345 572 I CB 0.559 38.486 38.000 -0.122 0.000 1.407 572 I HN 0.490 nan 8.210 nan 0.000 0.501 573 L N 6.879 128.048 121.223 -0.089 0.000 2.331 573 L HA 0.491 4.826 4.340 -0.008 0.000 0.275 573 L C -0.101 176.771 176.870 0.003 0.000 1.022 573 L CA -0.436 54.386 54.840 -0.029 0.000 0.812 573 L CB 1.337 43.380 42.059 -0.027 0.000 1.257 573 L HN 0.553 nan 8.230 nan 0.000 0.435 574 E N 2.506 122.723 120.200 0.028 0.000 2.281 574 E HA 0.259 4.604 4.350 -0.008 0.000 0.266 574 E C -0.868 175.757 176.600 0.042 0.000 0.893 574 E CA -0.302 56.127 56.400 0.048 0.000 0.798 574 E CB 0.872 30.612 29.700 0.067 0.000 1.245 574 E HN 0.613 nan 8.360 nan 0.000 0.410 575 E N 3.703 123.926 120.200 0.039 0.000 2.476 575 E HA -0.272 4.073 4.350 -0.008 0.000 0.251 575 E C -0.411 176.205 176.600 0.027 0.000 1.130 575 E CA 0.858 57.278 56.400 0.033 0.000 0.736 575 E CB -1.419 28.301 29.700 0.034 0.000 1.298 575 E HN 0.858 nan 8.360 nan 0.000 0.400 576 N N -2.657 116.057 118.700 0.023 0.000 2.909 576 N HA -0.221 4.515 4.740 -0.008 0.000 0.242 576 N C 0.039 175.558 175.510 0.015 0.000 0.975 576 N CA 1.957 55.017 53.050 0.016 0.000 0.921 576 N CB -1.069 37.427 38.487 0.016 0.000 1.112 576 N HN 0.386 nan 8.380 nan 0.000 0.581 577 M N 0.875 120.487 119.600 0.020 0.000 2.508 577 M HA 0.240 4.715 4.480 -0.008 0.000 0.327 577 M C 0.167 176.478 176.300 0.018 0.000 1.160 577 M CA -0.399 54.914 55.300 0.021 0.000 0.980 577 M CB 1.909 34.529 32.600 0.033 0.000 1.693 577 M HN -0.089 nan 8.290 nan 0.000 0.452 578 E N 1.600 121.807 120.200 0.012 0.000 2.351 578 E HA 0.121 4.466 4.350 -0.008 0.000 0.266 578 E C -0.853 175.758 176.600 0.018 0.000 1.031 578 E CA -0.244 56.158 56.400 0.004 0.000 0.911 578 E CB 0.556 30.252 29.700 -0.007 0.000 0.986 578 E HN 0.340 nan 8.360 nan 0.000 0.446 579 V N 4.926 124.854 119.914 0.024 0.000 2.485 579 V HA -0.045 4.070 4.120 -0.008 0.000 0.287 579 V C 0.604 176.711 176.094 0.023 0.000 1.022 579 V CA 0.373 62.702 62.300 0.048 0.000 1.067 579 V CB 0.361 32.223 31.823 0.065 0.000 0.967 579 V HN 0.584 nan 8.190 nan 0.000 0.479 580 E N 4.026 124.237 120.200 0.019 0.000 2.204 580 E HA 0.528 4.873 4.350 -0.008 0.000 0.276 580 E C -0.926 175.635 176.600 -0.064 0.000 0.974 580 E CA -0.754 55.565 56.400 -0.135 0.000 0.815 580 E CB 2.703 32.188 29.700 -0.359 0.000 1.119 580 E HN 0.405 nan 8.360 nan 0.000 0.393 581 I N 1.677 122.155 120.570 -0.152 0.000 2.474 581 I HA 0.225 4.390 4.170 -0.008 0.000 0.294 581 I C -0.547 175.450 176.117 -0.199 0.000 1.005 581 I CA -0.401 60.907 61.300 0.014 0.000 1.113 581 I CB 1.080 39.191 38.000 0.184 0.000 1.289 581 I HN 0.258 nan 8.210 nan 0.000 0.436 582 W N 6.081 127.361 121.300 -0.032 0.000 2.316 582 W HA 0.328 4.983 4.660 -0.008 0.000 0.308 582 W C 0.390 176.870 176.519 -0.065 0.000 1.106 582 W CA -0.627 56.682 57.345 -0.061 0.000 1.262 582 W CB 1.815 31.248 29.460 -0.044 0.000 1.233 582 W HN 0.467 nan 8.180 nan 0.000 0.447 583 T N -0.174 114.396 114.554 0.026 0.000 2.788 583 T HA 0.251 4.596 4.350 -0.008 0.000 0.280 583 T C 1.440 176.148 174.700 0.013 0.000 0.984 583 T CA -0.382 61.707 62.100 -0.018 0.000 0.972 583 T CB 1.479 70.271 68.868 -0.127 0.000 1.039 583 T HN 0.417 nan 8.240 nan 0.000 0.530 584 R N 0.353 120.845 120.500 -0.014 0.000 2.154 584 R HA -0.129 4.206 4.340 -0.008 0.000 0.248 584 R C 1.850 178.145 176.300 -0.009 0.000 1.155 584 R CA 1.995 58.088 56.100 -0.012 0.000 0.979 584 R CB -0.198 30.084 30.300 -0.029 0.000 0.869 584 R HN 0.764 nan 8.270 nan 0.000 0.452 585 E N -1.262 118.924 120.200 -0.023 0.000 2.476 585 E HA 0.106 4.451 4.350 -0.008 0.000 0.196 585 E C 0.487 177.078 176.600 -0.015 0.000 1.029 585 E CA 0.267 56.654 56.400 -0.023 0.000 0.896 585 E CB 1.013 30.689 29.700 -0.040 0.000 1.012 585 E HN 0.495 nan 8.360 nan 0.000 0.475 586 G N 2.111 110.915 108.800 0.008 0.000 2.137 586 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.237 586 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.237 586 G C -0.127 174.773 174.900 0.000 0.000 1.002 586 G CA -0.076 45.055 45.100 0.052 0.000 0.702 586 G HN 0.270 nan 8.290 nan 0.000 0.515 587 E N 0.128 120.273 120.200 -0.092 0.000 2.331 587 E HA 0.371 4.716 4.350 -0.008 0.000 0.272 587 E C 0.188 176.589 176.600 -0.331 0.000 1.036 587 E CA -0.454 55.828 56.400 -0.197 0.000 0.864 587 E CB 0.706 30.256 29.700 -0.250 0.000 1.035 587 E HN 0.171 nan 8.360 nan 0.000 0.408 588 K N 3.936 124.077 120.400 -0.432 0.000 2.316 588 K HA 0.247 4.562 4.320 -0.008 0.000 0.267 588 K C -1.034 175.224 176.600 -0.571 0.000 1.025 588 K CA -0.247 55.602 56.287 -0.730 0.000 0.896 588 K CB 0.570 32.598 32.500 -0.787 0.000 1.124 588 K HN 0.365 nan 8.250 nan 0.000 0.451 589 K N 3.211 123.257 120.400 -0.590 0.000 2.426 589 K HA 0.314 4.629 4.320 -0.008 0.000 0.251 589 K C -0.937 175.524 176.600 -0.233 0.000 0.941 589 K CA -0.914 55.089 56.287 -0.472 0.000 0.808 589 K CB 2.402 34.379 32.500 -0.871 0.000 1.265 589 K HN 0.349 nan 8.250 nan 0.000 0.432 590 K N 1.666 122.009 120.400 -0.096 0.000 2.322 590 K HA 0.133 4.448 4.320 -0.008 0.000 0.283 590 K C -0.281 176.411 176.600 0.153 0.000 1.042 590 K CA -0.645 55.641 56.287 -0.001 0.000 0.958 590 K CB 0.482 32.968 32.500 -0.024 0.000 0.984 590 K HN 0.229 nan 8.250 nan 0.000 0.473 591 L N 4.354 125.634 121.223 0.096 0.000 2.600 591 L HA 0.027 4.362 4.340 -0.008 0.000 0.278 591 L C -0.104 176.771 176.870 0.008 0.000 1.139 591 L CA 1.065 55.924 54.840 0.032 0.000 0.933 591 L CB -0.431 41.640 42.059 0.020 0.000 1.266 591 L HN 0.534 nan 8.230 nan 0.000 0.471 592 R N 6.543 127.032 120.500 -0.018 0.000 2.718 592 R HA 0.376 4.711 4.340 -0.008 0.000 0.266 592 R C -2.733 173.558 176.300 -0.015 0.000 1.776 592 R CA -1.391 54.708 56.100 -0.001 0.000 1.567 592 R CB 0.983 31.294 30.300 0.019 0.000 1.336 592 R HN 0.380 nan 8.270 nan 0.000 0.619 593 P HA 0.025 nan 4.420 nan 0.000 0.272 593 P C -0.201 177.190 177.300 0.152 0.000 1.223 593 P CA -0.218 62.965 63.100 0.138 0.000 0.784 593 P CB 1.267 33.210 31.700 0.405 0.000 0.923 594 K N 1.421 121.899 120.400 0.130 0.000 2.148 594 K HA -0.037 4.278 4.320 -0.008 0.000 0.204 594 K C 0.013 176.364 176.600 -0.415 0.000 1.050 594 K CA 1.104 57.199 56.287 -0.319 0.000 0.942 594 K CB 0.155 32.164 32.500 -0.819 0.000 0.724 594 K HN 0.532 nan 8.250 nan 0.000 0.446 595 W N 1.305 122.810 121.300 0.341 0.000 2.587 595 W HA 0.360 5.015 4.660 -0.008 0.000 0.324 595 W C -0.833 175.947 176.519 0.436 0.000 1.040 595 W CA -0.831 56.712 57.345 0.329 0.000 1.222 595 W CB 0.729 30.256 29.460 0.112 0.000 1.381 595 W HN -0.131 nan 8.180 nan 0.000 0.483 596 L N 3.422 125.013 121.223 0.614 0.000 2.272 596 L HA 0.304 4.639 4.340 -0.008 0.000 0.289 596 L C -0.079 177.006 176.870 0.359 0.000 1.032 596 L CA 0.001 55.121 54.840 0.468 0.000 0.810 596 L CB 1.066 43.331 42.059 0.343 0.000 1.205 596 L HN 0.253 nan 8.230 nan 0.000 0.422 597 D N 2.357 122.907 120.400 0.251 0.000 2.542 597 D HA 0.307 4.942 4.640 -0.008 0.000 0.252 597 D C 0.558 176.621 176.300 -0.395 0.000 1.222 597 D CA -0.359 53.616 54.000 -0.041 0.000 0.895 597 D CB 2.290 43.144 40.800 0.091 0.000 1.207 597 D HN 0.559 nan 8.370 nan 0.000 0.558 598 A N 4.248 126.709 122.820 -0.599 0.000 2.076 598 A HA -0.176 4.139 4.320 -0.008 0.000 0.220 598 A C 1.930 179.039 177.584 -0.792 0.000 1.160 598 A CA 1.092 52.444 52.037 -1.141 0.000 0.653 598 A CB -0.149 18.494 19.000 -0.596 0.000 0.801 598 A HN 0.616 nan 8.150 nan 0.000 0.455 599 R N -0.486 119.740 120.500 -0.458 0.000 2.152 599 R HA -0.092 4.243 4.340 -0.008 0.000 0.232 599 R C 1.802 177.942 176.300 -0.267 0.000 1.117 599 R CA 1.499 57.424 56.100 -0.292 0.000 0.981 599 R CB -0.487 29.698 30.300 -0.193 0.000 0.870 599 R HN 0.605 nan 8.270 nan 0.000 0.451 600 V N -1.614 118.089 119.914 -0.351 0.000 3.623 600 V HA 0.022 4.137 4.120 -0.008 0.000 0.271 600 V C 1.057 177.062 176.094 -0.149 0.000 1.248 600 V CA 0.640 62.747 62.300 -0.322 0.000 1.156 600 V CB -0.657 30.733 31.823 -0.722 0.000 0.870 600 V HN 0.450 nan 8.190 nan 0.000 0.453 601 Y N -2.143 118.090 120.300 -0.112 0.000 2.437 601 Y HA 0.765 5.310 4.550 -0.008 0.000 0.266 601 Y C 2.118 178.019 175.900 0.002 0.000 1.077 601 Y CA 0.315 58.404 58.100 -0.018 0.000 1.235 601 Y CB -0.208 38.252 38.460 0.001 0.000 1.303 601 Y HN 0.059 nan 8.280 nan 0.000 0.536 602 A N 1.282 124.045 122.820 -0.095 0.000 1.851 602 A HA -0.173 4.143 4.320 -0.008 0.000 0.216 602 A C 0.580 178.187 177.584 0.039 0.000 1.195 602 A CA 1.706 53.739 52.037 -0.006 0.000 0.622 602 A CB -0.961 17.959 19.000 -0.133 0.000 0.831 602 A HN 0.547 nan 8.150 nan 0.000 0.444 603 D N -0.769 119.634 120.400 0.005 0.000 2.351 603 D HA 0.254 4.889 4.640 -0.008 0.000 0.251 603 D C -1.379 174.954 176.300 0.055 0.000 1.137 603 D CA -1.764 52.251 54.000 0.024 0.000 0.879 603 D CB 1.036 41.840 40.800 0.005 0.000 1.181 603 D HN 0.026 nan 8.370 nan 0.000 0.448 604 P HA -0.192 nan 4.420 nan 0.000 0.218 604 P C 1.409 178.753 177.300 0.073 0.000 1.148 604 P CA 1.133 64.276 63.100 0.071 0.000 0.822 604 P CB 0.099 31.832 31.700 0.055 0.000 0.784 605 M N -0.480 119.154 119.600 0.057 0.000 2.132 605 M HA -0.024 4.451 4.480 -0.008 0.000 0.263 605 M C 2.320 178.664 176.300 0.073 0.000 1.065 605 M CA 1.581 56.915 55.300 0.058 0.000 1.122 605 M CB -1.865 30.760 32.600 0.041 0.000 1.365 605 M HN -0.079 nan 8.290 nan 0.000 0.411 606 A N 0.343 123.202 122.820 0.064 0.000 1.902 606 A HA -0.161 4.154 4.320 -0.008 0.000 0.217 606 A C 2.214 179.878 177.584 0.133 0.000 1.181 606 A CA 1.385 53.464 52.037 0.070 0.000 0.623 606 A CB -0.917 18.093 19.000 0.017 0.000 0.818 606 A HN 0.416 nan 8.150 nan 0.000 0.443 607 L N -0.453 120.860 121.223 0.150 0.000 2.083 607 L HA -0.125 4.210 4.340 -0.008 0.000 0.209 607 L C 2.069 179.075 176.870 0.227 0.000 1.083 607 L CA 1.994 56.972 54.840 0.229 0.000 0.752 607 L CB -0.453 41.731 42.059 0.209 0.000 0.899 607 L HN 0.156 nan 8.230 nan 0.000 0.433 608 K N -0.065 120.430 120.400 0.159 0.000 2.057 608 K HA -0.146 4.169 4.320 -0.008 0.000 0.207 608 K C 1.858 178.548 176.600 0.150 0.000 1.049 608 K CA 1.548 57.916 56.287 0.134 0.000 0.931 608 K CB -0.786 31.772 32.500 0.097 0.000 0.714 608 K HN 0.402 nan 8.250 nan 0.000 0.440 609 D N 0.186 120.684 120.400 0.165 0.000 2.117 609 D HA -0.135 4.500 4.640 -0.008 0.000 0.197 609 D C 1.720 178.177 176.300 0.263 0.000 0.987 609 D CA 0.692 54.802 54.000 0.182 0.000 0.829 609 D CB -0.285 40.610 40.800 0.158 0.000 0.961 609 D HN 0.082 nan 8.370 nan 0.000 0.460 610 F N 1.618 121.640 119.950 0.119 0.000 2.293 610 F HA -0.033 4.489 4.527 -0.008 0.000 0.300 610 F C 1.978 177.871 175.800 0.156 0.000 1.086 610 F CA 1.010 59.096 58.000 0.144 0.000 1.375 610 F CB 0.110 39.180 39.000 0.116 0.000 1.045 610 F HN -0.189 nan 8.300 nan 0.000 0.516 611 K N 0.033 120.493 120.400 0.101 0.000 2.103 611 K HA -0.131 4.184 4.320 -0.008 0.000 0.204 611 K C 1.946 178.552 176.600 0.010 0.000 1.052 611 K CA 1.541 57.836 56.287 0.012 0.000 0.945 611 K CB -0.149 32.409 32.500 0.096 0.000 0.722 611 K HN 0.305 nan 8.250 nan 0.000 0.443 612 E N -0.031 120.211 120.200 0.070 0.000 2.106 612 E HA -0.179 4.166 4.350 -0.008 0.000 0.192 612 E C 1.699 178.325 176.600 0.043 0.000 0.984 612 E CA 0.904 57.345 56.400 0.067 0.000 0.806 612 E CB -0.087 29.674 29.700 0.101 0.000 0.750 612 E HN 0.198 nan 8.360 nan 0.000 0.458 613 F N 1.429 121.326 119.950 -0.088 0.000 2.075 613 F HA -0.174 4.349 4.527 -0.008 0.000 0.297 613 F C 2.219 177.848 175.800 -0.285 0.000 1.113 613 F CA 1.529 59.443 58.000 -0.143 0.000 1.218 613 F CB -0.328 38.623 39.000 -0.081 0.000 0.984 613 F HN -0.051 nan 8.300 nan 0.000 0.472 614 A N -0.967 121.621 122.820 -0.385 0.000 2.019 614 A HA -0.145 4.170 4.320 -0.008 0.000 0.219 614 A C 2.293 179.767 177.584 -0.183 0.000 1.164 614 A CA 1.834 53.571 52.037 -0.500 0.000 0.644 614 A CB -1.105 17.517 19.000 -0.630 0.000 0.805 614 A HN 0.419 nan 8.150 nan 0.000 0.449 615 S N -1.746 113.885 115.700 -0.115 0.000 2.428 615 S HA 0.244 4.709 4.470 -0.008 0.000 0.230 615 S C 1.532 176.078 174.600 -0.089 0.000 1.014 615 S CA 1.139 59.319 58.200 -0.033 0.000 0.957 615 S CB -0.165 63.039 63.200 0.008 0.000 0.784 615 S HN 1.677 nan 8.310 nan 0.000 0.499 616 G N 1.136 109.815 108.800 -0.202 0.000 2.131 616 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.223 616 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.223 616 G C 0.549 175.369 174.900 -0.133 0.000 0.990 616 G CA 0.033 45.004 45.100 -0.216 0.000 0.671 616 G HN 0.465 nan 8.290 nan 0.000 0.521 617 R N -0.415 120.031 120.500 -0.091 0.000 2.393 617 R HA 0.259 4.594 4.340 -0.008 0.000 0.244 617 R C 0.946 177.260 176.300 0.024 0.000 0.920 617 R CA 0.329 56.417 56.100 -0.019 0.000 1.076 617 R CB 0.393 30.698 30.300 0.007 0.000 1.119 617 R HN 0.341 nan 8.270 nan 0.000 0.524 618 K N 0.000 120.407 120.400 0.012 0.000 2.780 618 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 618 K CA 0.000 56.375 56.287 0.146 0.000 0.838 618 K CB 0.000 32.682 32.500 0.304 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543