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_B 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 3.959 3.960 -0.002 0.000 0.244 168 G C 0.000 174.938 174.900 0.064 0.000 0.946 168 G CA 0.000 45.138 45.100 0.062 0.000 0.502 169 S N -1.474 114.254 115.700 0.046 0.000 2.638 169 S HA 0.896 5.365 4.470 -0.002 0.000 0.274 169 S C 0.023 174.641 174.600 0.029 0.000 1.157 169 S CA 0.128 58.354 58.200 0.043 0.000 0.826 169 S CB 1.372 64.602 63.200 0.050 0.000 1.139 169 S HN 2.299 nan 8.310 nan 0.000 0.474 170 A N 0.815 123.651 122.820 0.026 0.000 2.259 170 A HA 0.649 4.968 4.320 -0.002 0.000 0.278 170 A C 1.070 178.668 177.584 0.024 0.000 1.107 170 A CA -0.569 51.481 52.037 0.022 0.000 0.828 170 A CB -0.196 18.815 19.000 0.019 0.000 1.111 170 A HN 1.051 nan 8.150 nan 0.000 0.498 171 M N 0.589 120.202 119.600 0.022 0.000 2.358 171 M HA -0.010 4.469 4.480 -0.002 0.000 0.264 171 M C 1.604 177.918 176.300 0.023 0.000 1.064 171 M CA 2.155 57.469 55.300 0.023 0.000 1.093 171 M CB -0.543 32.071 32.600 0.023 0.000 1.401 171 M HN 0.820 nan 8.290 nan 0.000 0.440 172 G N -1.183 107.630 108.800 0.023 0.000 2.508 172 G HA2 0.008 3.967 3.960 -0.002 0.000 0.212 172 G HA3 0.008 3.967 3.960 -0.002 0.000 0.212 172 G C 0.358 175.273 174.900 0.026 0.000 1.206 172 G CA -0.251 44.863 45.100 0.024 0.000 0.822 172 G HN 0.428 nan 8.290 nan 0.000 0.550 173 E N 1.283 121.500 120.200 0.029 0.000 2.371 173 E HA 0.248 4.597 4.350 -0.002 0.000 0.257 173 E C -2.171 174.452 176.600 0.038 0.000 1.134 173 E CA -1.710 54.711 56.400 0.034 0.000 0.919 173 E CB 0.939 30.661 29.700 0.037 0.000 1.025 173 E HN 0.159 nan 8.360 nan 0.000 0.438 174 P HA -0.013 nan 4.420 nan 0.000 0.274 174 P C -0.622 176.716 177.300 0.063 0.000 1.237 174 P CA -0.191 62.936 63.100 0.046 0.000 0.793 174 P CB 0.598 32.324 31.700 0.043 0.000 0.977 175 D N 0.266 120.705 120.400 0.066 0.000 2.382 175 D HA -0.056 4.583 4.640 -0.002 0.000 0.245 175 D C 0.794 177.170 176.300 0.126 0.000 1.120 175 D CA -0.010 54.046 54.000 0.093 0.000 0.890 175 D CB 0.393 41.238 40.800 0.075 0.000 1.201 175 D HN 0.398 nan 8.370 nan 0.000 0.433 176 Y N 2.656 122.971 120.300 0.024 0.000 2.314 176 Y HA -0.058 4.491 4.550 -0.002 0.000 0.293 176 Y C 0.601 176.519 175.900 0.029 0.000 1.129 176 Y CA 0.617 58.731 58.100 0.023 0.000 1.201 176 Y CB 0.343 38.813 38.460 0.017 0.000 0.999 176 Y HN 0.282 nan 8.280 nan 0.000 0.541 177 E N 1.331 121.631 120.200 0.167 0.000 2.089 177 E HA 0.359 4.708 4.350 -0.002 0.000 0.284 177 E C -1.558 175.071 176.600 0.048 0.000 1.023 177 E CA -0.366 56.083 56.400 0.082 0.000 0.819 177 E CB 0.854 30.654 29.700 0.166 0.000 1.076 177 E HN 0.079 nan 8.360 nan 0.000 0.396 178 V N 4.596 124.527 119.914 0.028 0.000 2.448 178 V HA 0.217 4.336 4.120 -0.002 0.000 0.295 178 V C -0.259 175.916 176.094 0.136 0.000 1.025 178 V CA -1.157 61.202 62.300 0.098 0.000 0.859 178 V CB 1.772 33.705 31.823 0.183 0.000 0.988 178 V HN 0.633 nan 8.190 nan 0.000 0.431 179 D N 3.924 124.377 120.400 0.089 0.000 2.502 179 D HA -0.039 4.600 4.640 -0.002 0.000 0.249 179 D C 1.522 177.925 176.300 0.172 0.000 1.188 179 D CA 0.391 54.437 54.000 0.076 0.000 0.890 179 D CB 0.985 41.789 40.800 0.007 0.000 1.140 179 D HN 0.849 nan 8.370 nan 0.000 0.505 180 E N 1.891 122.200 120.200 0.183 0.000 2.265 180 E HA -0.265 4.084 4.350 -0.002 0.000 0.196 180 E C 1.056 177.786 176.600 0.217 0.000 0.996 180 E CA 0.742 57.300 56.400 0.263 0.000 0.832 180 E CB 0.046 29.815 29.700 0.115 0.000 0.756 180 E HN 0.330 nan 8.360 nan 0.000 0.491 181 D N 2.043 122.494 120.400 0.086 0.000 2.158 181 D HA -0.203 4.435 4.640 -0.002 0.000 0.197 181 D C 2.123 178.398 176.300 -0.042 0.000 0.995 181 D CA 1.885 55.897 54.000 0.019 0.000 0.846 181 D CB -0.232 40.564 40.800 -0.008 0.000 0.941 181 D HN 0.567 nan 8.370 nan 0.000 0.456 182 I N -3.164 117.310 120.570 -0.160 0.000 3.111 182 I HA -0.007 4.161 4.170 -0.002 0.000 0.272 182 I C 0.879 176.727 176.117 -0.448 0.000 1.268 182 I CA 0.606 61.693 61.300 -0.355 0.000 1.467 182 I CB -0.434 37.271 38.000 -0.492 0.000 1.087 182 I HN -0.164 nan 8.210 nan 0.000 0.467 183 F N 1.502 121.431 119.950 -0.034 0.000 2.749 183 F HA 0.338 4.864 4.527 -0.002 0.000 0.300 183 F C 1.218 177.001 175.800 -0.029 0.000 1.103 183 F CA -0.403 57.578 58.000 -0.032 0.000 1.342 183 F CB -0.173 38.809 39.000 -0.030 0.000 1.098 183 F HN -0.171 nan 8.300 nan 0.000 0.586 184 R N 1.611 122.168 120.500 0.095 0.000 2.489 184 R HA 0.136 4.475 4.340 -0.002 0.000 0.287 184 R C 0.240 176.550 176.300 0.016 0.000 1.053 184 R CA -0.125 56.005 56.100 0.050 0.000 1.036 184 R CB 0.445 30.760 30.300 0.025 0.000 0.966 184 R HN 0.077 nan 8.270 nan 0.000 0.432 185 K N 2.588 123.000 120.400 0.019 0.000 2.436 185 K HA -0.052 4.266 4.320 -0.002 0.000 0.275 185 K C 0.314 176.906 176.600 -0.014 0.000 0.999 185 K CA 0.445 56.732 56.287 0.001 0.000 0.980 185 K CB 0.412 32.916 32.500 0.007 0.000 0.919 185 K HN 0.508 nan 8.250 nan 0.000 0.484 186 K N -0.105 120.278 120.400 -0.028 0.000 3.548 186 K HA -0.205 4.114 4.320 -0.002 0.000 0.296 186 K C -0.321 176.250 176.600 -0.049 0.000 1.324 186 K CA 0.771 57.036 56.287 -0.035 0.000 0.976 186 K CB -0.730 31.756 32.500 -0.024 0.000 1.294 186 K HN 0.496 nan 8.250 nan 0.000 0.464 187 R N 1.758 122.222 120.500 -0.061 0.000 2.310 187 R HA 0.449 4.788 4.340 -0.002 0.000 0.324 187 R C -1.171 175.050 176.300 -0.131 0.000 0.955 187 R CA -0.492 55.559 56.100 -0.082 0.000 0.830 187 R CB 0.891 31.148 30.300 -0.071 0.000 1.154 187 R HN 0.189 nan 8.270 nan 0.000 0.458 188 L N 4.269 125.400 121.223 -0.153 0.000 2.287 188 L HA 0.514 4.852 4.340 -0.002 0.000 0.287 188 L C -0.906 175.844 176.870 -0.200 0.000 1.022 188 L CA -0.356 54.332 54.840 -0.253 0.000 0.814 188 L CB 1.915 43.788 42.059 -0.310 0.000 1.217 188 L HN 0.724 nan 8.230 nan 0.000 0.420 189 T N 5.741 120.167 114.554 -0.213 0.000 2.749 189 T HA 0.467 4.815 4.350 -0.002 0.000 0.287 189 T C -0.142 174.501 174.700 -0.096 0.000 0.970 189 T CA -0.217 61.803 62.100 -0.134 0.000 0.980 189 T CB 0.986 69.773 68.868 -0.135 0.000 0.924 189 T HN 0.284 nan 8.240 nan 0.000 0.456 190 I N 3.923 124.480 120.570 -0.021 0.000 2.291 190 I HA 0.256 4.425 4.170 -0.002 0.000 0.290 190 I C 0.463 176.607 176.117 0.045 0.000 1.050 190 I CA 0.031 61.369 61.300 0.064 0.000 1.245 190 I CB 0.627 38.704 38.000 0.128 0.000 1.405 190 I HN 0.469 nan 8.210 nan 0.000 0.478 191 M N 5.442 125.070 119.600 0.047 0.000 2.261 191 M HA 0.151 4.629 4.480 -0.002 0.000 0.349 191 M C -0.269 176.050 176.300 0.032 0.000 1.305 191 M CA -0.168 55.145 55.300 0.021 0.000 1.240 191 M CB 0.130 32.730 32.600 -0.000 0.000 1.394 191 M HN 0.392 nan 8.290 nan 0.000 0.438 192 D N 5.191 125.609 120.400 0.030 0.000 2.781 192 D HA 0.388 5.027 4.640 -0.002 0.000 0.254 192 D C -1.113 175.197 176.300 0.016 0.000 1.213 192 D CA -0.002 54.017 54.000 0.032 0.000 0.994 192 D CB 0.005 40.831 40.800 0.042 0.000 1.019 192 D HN 0.469 nan 8.370 nan 0.000 0.514 193 L N 2.233 123.451 121.223 -0.008 0.000 2.334 193 L HA 0.439 4.778 4.340 -0.002 0.000 0.273 193 L C 0.497 177.329 176.870 -0.063 0.000 1.013 193 L CA -1.480 53.334 54.840 -0.045 0.000 0.816 193 L CB 1.494 43.494 42.059 -0.098 0.000 1.278 193 L HN 0.329 nan 8.230 nan 0.000 0.431 194 H N 0.701 119.765 119.070 -0.009 0.000 2.836 194 H HA 0.216 4.771 4.556 -0.002 0.000 0.368 194 H C -2.546 172.772 175.328 -0.017 0.000 1.164 194 H CA -1.941 54.096 56.048 -0.018 0.000 1.425 194 H CB -0.416 29.338 29.762 -0.013 0.000 1.414 194 H HN 0.260 nan 8.280 nan 0.000 0.614 195 P HA 0.028 nan 4.420 nan 0.000 0.261 195 P C 0.865 178.227 177.300 0.104 0.000 1.183 195 P CA 1.964 65.107 63.100 0.072 0.000 0.761 195 P CB 0.517 32.257 31.700 0.067 0.000 0.785 196 G N 2.934 111.735 108.800 0.001 0.000 2.159 196 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.256 196 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.256 196 G C 1.068 175.924 174.900 -0.074 0.000 0.977 196 G CA 0.272 45.377 45.100 0.009 0.000 0.652 196 G HN 0.671 nan 8.290 nan 0.000 0.531 197 A N -0.285 122.369 122.820 -0.277 0.000 2.066 197 A HA 0.512 4.831 4.320 -0.002 0.000 0.218 197 A C 2.468 179.963 177.584 -0.149 0.000 1.157 197 A CA 2.227 54.047 52.037 -0.362 0.000 0.670 197 A CB -0.308 18.332 19.000 -0.598 0.000 0.804 197 A HN 2.495 nan 8.150 nan 0.000 0.453 198 G N -1.118 107.623 108.800 -0.099 0.000 2.155 198 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.135 198 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.135 198 G C 0.634 175.508 174.900 -0.042 0.000 1.023 198 G CA 0.408 45.478 45.100 -0.049 0.000 0.688 198 G HN 0.408 nan 8.290 nan 0.000 0.499 199 K N -0.400 119.968 120.400 -0.052 0.000 2.001 199 K HA -0.041 4.278 4.320 -0.002 0.000 0.208 199 K C 2.531 179.117 176.600 -0.024 0.000 1.048 199 K CA 1.924 58.188 56.287 -0.039 0.000 0.932 199 K CB -0.201 32.275 32.500 -0.039 0.000 0.715 199 K HN 0.310 nan 8.250 nan 0.000 0.437 200 T N 1.106 115.646 114.554 -0.022 0.000 2.851 200 T HA -0.033 4.316 4.350 -0.002 0.000 0.262 200 T C 1.558 176.257 174.700 -0.002 0.000 1.043 200 T CA 1.176 63.267 62.100 -0.015 0.000 1.140 200 T CB 0.061 68.918 68.868 -0.019 0.000 0.872 200 T HN 0.161 nan 8.240 nan 0.000 0.446 201 K N -0.302 120.097 120.400 -0.000 0.000 2.358 201 K HA 0.319 4.637 4.320 -0.002 0.000 0.200 201 K C 2.096 178.704 176.600 0.013 0.000 1.030 201 K CA -0.057 56.237 56.287 0.011 0.000 1.097 201 K CB 0.656 33.164 32.500 0.014 0.000 0.862 201 K HN 0.044 nan 8.250 nan 0.000 0.534 202 R N 0.049 120.553 120.500 0.006 0.000 2.437 202 R HA 0.262 4.601 4.340 -0.002 0.000 0.184 202 R C 1.786 178.092 176.300 0.011 0.000 0.850 202 R CA 0.184 56.291 56.100 0.011 0.000 1.073 202 R CB 0.288 30.592 30.300 0.008 0.000 1.336 202 R HN -0.037 nan 8.270 nan 0.000 0.640 203 I N 1.401 121.970 120.570 -0.001 0.000 2.193 203 I HA -0.231 3.938 4.170 -0.002 0.000 0.240 203 I C 2.246 178.363 176.117 0.001 0.000 1.084 203 I CA 0.749 62.047 61.300 -0.003 0.000 1.365 203 I CB -0.167 37.822 38.000 -0.018 0.000 1.064 203 I HN 0.180 nan 8.210 nan 0.000 0.410 204 L N 2.025 123.246 121.223 -0.003 0.000 1.990 204 L HA -0.155 4.184 4.340 -0.002 0.000 0.213 204 L C -0.587 176.290 176.870 0.012 0.000 1.072 204 L CA 2.497 57.336 54.840 -0.002 0.000 0.755 204 L CB -1.748 40.307 42.059 -0.007 0.000 0.889 204 L HN 0.070 nan 8.230 nan 0.000 0.432 205 P HA -0.129 nan 4.420 nan 0.000 0.216 205 P C 1.737 179.058 177.300 0.035 0.000 1.150 205 P CA 1.987 65.104 63.100 0.028 0.000 0.843 205 P CB -0.119 31.600 31.700 0.032 0.000 0.787 206 S N -0.500 115.222 115.700 0.037 0.000 2.356 206 S HA -0.135 4.334 4.470 -0.002 0.000 0.223 206 S C 1.946 176.592 174.600 0.078 0.000 1.032 206 S CA 1.168 59.397 58.200 0.048 0.000 1.005 206 S CB -1.225 62.003 63.200 0.046 0.000 0.867 206 S HN 0.133 nan 8.310 nan 0.000 0.449 207 I N 1.341 121.960 120.570 0.082 0.000 2.179 207 I HA -0.140 4.029 4.170 -0.002 0.000 0.242 207 I C 2.253 178.472 176.117 0.169 0.000 1.088 207 I CA 0.927 62.316 61.300 0.148 0.000 1.357 207 I CB -0.513 37.505 38.000 0.029 0.000 1.051 207 I HN 0.151 nan 8.210 nan 0.000 0.409 208 V N 0.785 120.747 119.914 0.079 0.000 2.295 208 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 208 V C 2.556 178.670 176.094 0.033 0.000 1.049 208 V CA 1.790 64.119 62.300 0.049 0.000 1.024 208 V CB -0.763 31.068 31.823 0.013 0.000 0.648 208 V HN 0.357 nan 8.190 nan 0.000 0.447 209 R N -0.093 120.423 120.500 0.027 0.000 2.091 209 R HA -0.223 4.116 4.340 -0.002 0.000 0.238 209 R C 2.372 178.654 176.300 -0.031 0.000 1.136 209 R CA 1.820 57.922 56.100 0.002 0.000 0.959 209 R CB -0.296 30.008 30.300 0.007 0.000 0.856 209 R HN 0.467 nan 8.270 nan 0.000 0.437 210 E N 0.615 120.803 120.200 -0.019 0.000 2.152 210 E HA -0.072 4.277 4.350 -0.002 0.000 0.192 210 E C 1.711 178.155 176.600 -0.259 0.000 0.983 210 E CA 1.259 57.581 56.400 -0.129 0.000 0.818 210 E CB -0.040 29.631 29.700 -0.047 0.000 0.758 210 E HN 0.333 nan 8.360 nan 0.000 0.467 211 A N 0.290 123.065 122.820 -0.075 0.000 1.898 211 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 211 A C 2.229 179.765 177.584 -0.080 0.000 1.181 211 A CA 1.248 53.250 52.037 -0.057 0.000 0.620 211 A CB -0.674 18.396 19.000 0.117 0.000 0.819 211 A HN 0.329 nan 8.150 nan 0.000 0.442 212 L N -0.482 120.710 121.223 -0.052 0.000 2.046 212 L HA -0.169 4.169 4.340 -0.002 0.000 0.208 212 L C 2.519 179.348 176.870 -0.068 0.000 1.077 212 L CA 1.017 55.830 54.840 -0.045 0.000 0.747 212 L CB -0.460 41.583 42.059 -0.027 0.000 0.896 212 L HN 0.376 nan 8.230 nan 0.000 0.432 213 L N -0.755 120.410 121.223 -0.097 0.000 2.083 213 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 213 L C 2.551 179.342 176.870 -0.133 0.000 1.083 213 L CA 1.219 55.993 54.840 -0.109 0.000 0.752 213 L CB -0.476 41.506 42.059 -0.129 0.000 0.899 213 L HN 0.224 nan 8.230 nan 0.000 0.433 214 R N -0.257 120.129 120.500 -0.190 0.000 2.307 214 R HA 0.038 4.377 4.340 -0.002 0.000 0.199 214 R C 0.234 176.465 176.300 -0.115 0.000 1.000 214 R CA -0.064 55.917 56.100 -0.198 0.000 1.023 214 R CB 0.174 30.266 30.300 -0.347 0.000 0.908 214 R HN 0.177 nan 8.270 nan 0.000 0.473 215 R N -0.020 120.430 120.500 -0.083 0.000 3.656 215 R HA -0.164 4.175 4.340 -0.002 0.000 0.297 215 R C -0.854 175.432 176.300 -0.024 0.000 1.166 215 R CA 0.589 56.663 56.100 -0.044 0.000 0.799 215 R CB -2.512 27.765 30.300 -0.038 0.000 1.285 215 R HN 0.240 nan 8.270 nan 0.000 0.477 216 L N 1.088 122.299 121.223 -0.020 0.000 2.331 216 L HA 0.284 4.623 4.340 -0.002 0.000 0.278 216 L C 1.154 178.054 176.870 0.051 0.000 1.106 216 L CA -0.631 54.222 54.840 0.022 0.000 0.824 216 L CB 0.680 42.769 42.059 0.049 0.000 1.142 216 L HN -0.125 nan 8.230 nan 0.000 0.443 217 R N 2.021 122.564 120.500 0.071 0.000 2.399 217 R HA 0.171 4.510 4.340 -0.002 0.000 0.324 217 R C -0.870 175.577 176.300 0.245 0.000 1.030 217 R CA 0.282 56.454 56.100 0.120 0.000 0.984 217 R CB 0.046 30.381 30.300 0.058 0.000 0.961 217 R HN 0.539 nan 8.270 nan 0.000 0.433 218 T N 5.318 120.006 114.554 0.223 0.000 2.841 218 T HA 0.446 4.795 4.350 -0.002 0.000 0.283 218 T C -1.235 173.380 174.700 -0.142 0.000 1.000 218 T CA -0.626 61.521 62.100 0.078 0.000 0.977 218 T CB 1.322 70.203 68.868 0.021 0.000 0.979 218 T HN 0.368 nan 8.240 nan 0.000 0.446 219 L N 4.252 125.191 121.223 -0.474 0.000 2.325 219 L HA 0.683 5.022 4.340 -0.002 0.000 0.281 219 L C -1.366 175.232 176.870 -0.452 0.000 1.004 219 L CA -0.562 53.801 54.840 -0.794 0.000 0.823 219 L CB 0.808 41.937 42.059 -1.551 0.000 1.236 219 L HN 0.629 nan 8.230 nan 0.000 0.415 220 I N 6.025 126.389 120.570 -0.343 0.000 2.378 220 I HA 0.405 4.574 4.170 -0.002 0.000 0.291 220 I C -0.819 175.178 176.117 -0.200 0.000 0.992 220 I CA -0.484 60.682 61.300 -0.223 0.000 1.154 220 I CB 1.494 39.402 38.000 -0.154 0.000 1.315 220 I HN 0.430 nan 8.210 nan 0.000 0.448 221 L N 6.168 127.306 121.223 -0.142 0.000 2.325 221 L HA 0.734 5.073 4.340 -0.002 0.000 0.281 221 L C -0.089 176.829 176.870 0.079 0.000 1.004 221 L CA -0.572 54.249 54.840 -0.033 0.000 0.823 221 L CB 1.769 43.779 42.059 -0.081 0.000 1.236 221 L HN 0.666 nan 8.230 nan 0.000 0.415 222 A N 5.118 127.933 122.820 -0.009 0.000 2.317 222 A HA 0.716 5.034 4.320 -0.002 0.000 0.327 222 A C -1.918 175.312 177.584 -0.590 0.000 1.178 222 A CA -1.514 50.392 52.037 -0.218 0.000 0.817 222 A CB 0.980 19.871 19.000 -0.182 0.000 1.189 222 A HN 0.536 nan 8.150 nan 0.000 0.489 223 P HA -0.031 nan 4.420 nan 0.000 0.217 223 P C 0.646 177.526 177.300 -0.701 0.000 1.151 223 P CA 1.755 64.074 63.100 -1.301 0.000 0.828 223 P CB 0.040 30.788 31.700 -1.587 0.000 0.788 224 T N -4.846 109.371 114.554 -0.562 0.000 2.838 224 T HA 0.450 4.798 4.350 -0.002 0.000 0.292 224 T C 0.948 175.396 174.700 -0.419 0.000 1.113 224 T CA -0.879 60.966 62.100 -0.425 0.000 1.008 224 T CB 1.947 70.577 68.868 -0.396 0.000 1.259 224 T HN -0.222 nan 8.240 nan 0.000 0.520 225 R N -0.228 119.942 120.500 -0.550 0.000 2.148 225 R HA 0.082 4.421 4.340 -0.002 0.000 0.223 225 R C 2.178 178.097 176.300 -0.636 0.000 1.088 225 R CA 0.677 56.343 56.100 -0.724 0.000 0.985 225 R CB -0.613 28.887 30.300 -1.335 0.000 0.880 225 R HN 0.484 nan 8.270 nan 0.000 0.451 226 V N 0.381 119.958 119.914 -0.562 0.000 2.255 226 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 226 V C 2.259 178.187 176.094 -0.277 0.000 1.051 226 V CA 1.757 63.793 62.300 -0.440 0.000 1.018 226 V CB -0.297 31.356 31.823 -0.282 0.000 0.641 226 V HN 0.116 nan 8.190 nan 0.000 0.445 227 V N 0.235 120.000 119.914 -0.249 0.000 2.343 227 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 227 V C 2.686 178.702 176.094 -0.130 0.000 1.051 227 V CA 1.938 64.129 62.300 -0.181 0.000 1.036 227 V CB -1.180 30.504 31.823 -0.231 0.000 0.654 227 V HN 0.567 nan 8.190 nan 0.000 0.451 228 A N 0.078 122.804 122.820 -0.156 0.000 1.908 228 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 228 A C 2.417 179.989 177.584 -0.019 0.000 1.181 228 A CA 2.157 54.150 52.037 -0.074 0.000 0.627 228 A CB -0.747 18.194 19.000 -0.099 0.000 0.818 228 A HN 0.580 nan 8.150 nan 0.000 0.445 229 A N -0.594 122.208 122.820 -0.029 0.000 1.930 229 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 229 A C 1.926 179.555 177.584 0.075 0.000 1.175 229 A CA 1.523 53.592 52.037 0.053 0.000 0.627 229 A CB -0.355 18.735 19.000 0.149 0.000 0.815 229 A HN 0.473 nan 8.150 nan 0.000 0.443 230 E N -0.277 119.956 120.200 0.054 0.000 2.106 230 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 230 E C 2.038 178.663 176.600 0.040 0.000 0.984 230 E CA 1.189 57.620 56.400 0.052 0.000 0.806 230 E CB -0.401 29.309 29.700 0.017 0.000 0.750 230 E HN 0.722 nan 8.360 nan 0.000 0.458 231 M N 0.561 120.183 119.600 0.037 0.000 2.086 231 M HA -0.147 4.331 4.480 -0.002 0.000 0.261 231 M C 2.343 178.709 176.300 0.110 0.000 1.067 231 M CA 1.258 56.596 55.300 0.064 0.000 1.116 231 M CB -0.229 32.414 32.600 0.071 0.000 1.348 231 M HN -0.038 nan 8.290 nan 0.000 0.407 232 E N 1.032 121.299 120.200 0.113 0.000 2.097 232 E HA -0.236 4.113 4.350 -0.002 0.000 0.196 232 E C 1.622 178.258 176.600 0.059 0.000 1.000 232 E CA 1.645 58.091 56.400 0.077 0.000 0.804 232 E CB -0.098 29.501 29.700 -0.168 0.000 0.740 232 E HN 0.568 nan 8.360 nan 0.000 0.454 233 E N -0.104 120.124 120.200 0.046 0.000 2.085 233 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 233 E C 1.982 178.612 176.600 0.050 0.000 0.994 233 E CA 1.241 57.667 56.400 0.043 0.000 0.801 233 E CB -0.150 29.577 29.700 0.045 0.000 0.743 233 E HN 0.317 nan 8.360 nan 0.000 0.453 234 A N 0.504 123.357 122.820 0.055 0.000 2.016 234 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 234 A C 1.941 179.563 177.584 0.062 0.000 1.162 234 A CA 0.734 52.801 52.037 0.051 0.000 0.662 234 A CB -0.094 18.931 19.000 0.041 0.000 0.812 234 A HN 0.120 nan 8.150 nan 0.000 0.450 235 L N -1.009 120.268 121.223 0.090 0.000 2.640 235 L HA 0.200 4.539 4.340 -0.002 0.000 0.230 235 L C 1.096 178.041 176.870 0.125 0.000 1.123 235 L CA -0.372 54.531 54.840 0.105 0.000 0.900 235 L CB -0.055 42.082 42.059 0.131 0.000 1.146 235 L HN 0.246 nan 8.230 nan 0.000 0.484 236 R N 0.746 121.310 120.500 0.107 0.000 2.538 236 R HA 0.182 4.521 4.340 -0.002 0.000 0.282 236 R C 1.209 177.556 176.300 0.079 0.000 1.009 236 R CA 1.286 57.443 56.100 0.095 0.000 1.063 236 R CB 0.250 30.585 30.300 0.058 0.000 0.945 236 R HN 0.307 nan 8.270 nan 0.000 0.414 237 G N 3.317 112.167 108.800 0.084 0.000 2.308 237 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.221 237 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.221 237 G C 0.067 175.005 174.900 0.064 0.000 1.032 237 G CA -0.097 45.042 45.100 0.065 0.000 0.623 237 G HN 0.496 nan 8.290 nan 0.000 0.506 238 L N 2.946 124.211 121.223 0.069 0.000 2.426 238 L HA 0.363 4.702 4.340 -0.002 0.000 0.271 238 L C -1.380 175.518 176.870 0.047 0.000 1.169 238 L CA -1.585 53.284 54.840 0.048 0.000 0.836 238 L CB 0.553 42.633 42.059 0.036 0.000 1.112 238 L HN 0.035 nan 8.230 nan 0.000 0.465 239 P HA 0.176 nan 4.420 nan 0.000 0.252 239 P C -0.629 176.663 177.300 -0.013 0.000 1.694 239 P CA 0.424 63.539 63.100 0.025 0.000 1.163 239 P CB -0.232 31.480 31.700 0.021 0.000 1.934 240 I N 2.390 122.935 120.570 -0.042 0.000 2.433 240 I HA 0.355 4.524 4.170 -0.002 0.000 0.292 240 I C 0.712 176.696 176.117 -0.222 0.000 1.001 240 I CA -1.250 59.927 61.300 -0.205 0.000 1.119 240 I CB 2.224 39.977 38.000 -0.411 0.000 1.289 240 I HN -0.028 nan 8.210 nan 0.000 0.438 241 R N 5.892 126.263 120.500 -0.216 0.000 2.205 241 R HA 0.275 4.614 4.340 -0.002 0.000 0.342 241 R C -1.711 174.453 176.300 -0.226 0.000 1.058 241 R CA -0.155 55.857 56.100 -0.147 0.000 0.904 241 R CB -0.038 30.192 30.300 -0.116 0.000 1.089 241 R HN 0.329 nan 8.270 nan 0.000 0.471 242 Y N 3.095 123.386 120.300 -0.014 0.000 2.365 242 Y HA 0.177 4.726 4.550 -0.001 0.000 0.340 242 Y C 0.454 176.337 175.900 -0.028 0.000 1.016 242 Y CA -0.016 58.075 58.100 -0.014 0.000 1.196 242 Y CB 1.555 40.021 38.460 0.011 0.000 1.167 242 Y HN 0.455 nan 8.280 nan 0.000 0.509 243 Q N 2.797 122.651 119.800 0.090 0.000 2.715 243 Q HA 0.225 4.564 4.340 -0.002 0.000 0.399 243 Q C -0.452 175.579 176.000 0.050 0.000 1.017 243 Q CA -0.317 55.514 55.803 0.047 0.000 1.077 243 Q CB 1.013 29.760 28.738 0.014 0.000 1.350 243 Q HN 0.628 nan 8.270 nan 0.000 0.421 244 T N -0.922 113.675 114.554 0.070 0.000 3.105 244 T HA 0.271 4.620 4.350 -0.002 0.000 0.321 244 T C -2.215 172.504 174.700 0.030 0.000 1.135 244 T CA -1.560 60.558 62.100 0.030 0.000 1.053 244 T CB 1.357 70.231 68.868 0.011 0.000 1.133 244 T HN -0.016 nan 8.240 nan 0.000 0.463 245 P HA 0.026 nan 4.420 nan 0.000 0.223 245 P C 1.313 178.648 177.300 0.058 0.000 1.144 245 P CA 0.808 63.928 63.100 0.034 0.000 0.783 245 P CB -0.050 31.667 31.700 0.028 0.000 0.771 246 A N -0.286 122.555 122.820 0.035 0.000 2.019 246 A HA 0.023 4.342 4.320 -0.002 0.000 0.219 246 A C 1.223 178.847 177.584 0.066 0.000 1.164 246 A CA 1.065 53.174 52.037 0.120 0.000 0.644 246 A CB -0.525 18.469 19.000 -0.010 0.000 0.805 246 A HN 0.152 nan 8.150 nan 0.000 0.449 247 V N 0.415 120.314 119.914 -0.025 0.000 2.540 247 V HA 0.402 4.521 4.120 -0.002 0.000 0.302 247 V C -1.147 174.900 176.094 -0.079 0.000 1.035 247 V CA -0.871 61.340 62.300 -0.149 0.000 0.873 247 V CB 1.805 33.329 31.823 -0.498 0.000 0.992 247 V HN 0.415 nan 8.190 nan 0.000 0.428 248 K N 3.100 123.460 120.400 -0.066 0.000 2.307 248 K HA 0.808 5.127 4.320 -0.002 0.000 0.263 248 K C -0.500 176.095 176.600 -0.009 0.000 0.973 248 K CA -0.337 55.949 56.287 -0.002 0.000 0.846 248 K CB 1.861 34.370 32.500 0.015 0.000 1.100 248 K HN 0.834 nan 8.250 nan 0.000 0.438 249 S N 0.367 116.106 115.700 0.064 0.000 2.547 249 S HA 0.383 4.852 4.470 -0.002 0.000 0.270 249 S C -1.322 173.356 174.600 0.132 0.000 1.150 249 S CA -1.264 56.990 58.200 0.091 0.000 0.850 249 S CB 0.900 64.174 63.200 0.125 0.000 1.118 249 S HN 0.509 nan 8.310 nan 0.000 0.461 250 D N 1.942 122.387 120.400 0.076 0.000 2.425 250 D HA 0.404 5.042 4.640 -0.002 0.000 0.247 250 D C -0.027 176.323 176.300 0.082 0.000 1.147 250 D CA 0.698 54.709 54.000 0.018 0.000 0.879 250 D CB 0.129 40.928 40.800 -0.002 0.000 1.179 250 D HN 0.752 nan 8.370 nan 0.000 0.456 251 H N -1.977 117.128 119.070 0.059 0.000 2.547 251 H HA 0.398 4.953 4.556 -0.002 0.000 0.342 251 H C 0.764 176.114 175.328 0.037 0.000 1.048 251 H CA -0.927 55.153 56.048 0.053 0.000 1.204 251 H CB 1.207 31.005 29.762 0.060 0.000 1.493 251 H HN 0.242 nan 8.280 nan 0.000 0.511 252 T N -0.003 114.626 114.554 0.125 0.000 2.951 252 T HA 0.120 4.469 4.350 -0.002 0.000 0.268 252 T C 1.785 176.557 174.700 0.119 0.000 1.073 252 T CA 0.784 62.929 62.100 0.075 0.000 1.134 252 T CB -0.480 68.421 68.868 0.056 0.000 0.884 252 T HN 1.342 nan 8.240 nan 0.000 0.479 253 G N 0.829 109.744 108.800 0.191 0.000 2.213 253 G HA2 -0.147 3.811 3.960 -0.002 0.000 0.236 253 G HA3 -0.147 3.811 3.960 -0.002 0.000 0.236 253 G C 0.951 175.896 174.900 0.074 0.000 0.991 253 G CA 0.391 45.584 45.100 0.155 0.000 0.629 253 G HN 1.000 nan 8.290 nan 0.000 0.517 254 R N 0.354 120.891 120.500 0.061 0.000 2.466 254 R HA 0.631 4.970 4.340 -0.002 0.000 0.279 254 R C 0.546 176.863 176.300 0.028 0.000 0.976 254 R CA 1.163 57.285 56.100 0.036 0.000 1.081 254 R CB -0.249 30.068 30.300 0.029 0.000 1.215 254 R HN 0.563 nan 8.270 nan 0.000 0.546 255 E N 0.145 120.365 120.200 0.033 0.000 2.376 255 E HA 0.143 4.492 4.350 -0.002 0.000 0.266 255 E C 1.159 177.767 176.600 0.014 0.000 1.009 255 E CA 0.334 56.745 56.400 0.018 0.000 0.902 255 E CB 1.077 30.782 29.700 0.008 0.000 0.972 255 E HN 0.594 nan 8.360 nan 0.000 0.439 256 I N -0.466 120.112 120.570 0.013 0.000 3.883 256 I HA 0.170 4.339 4.170 -0.002 0.000 0.326 256 I C -0.211 175.935 176.117 0.048 0.000 1.283 256 I CA -0.217 61.100 61.300 0.028 0.000 1.161 256 I CB 0.536 38.548 38.000 0.020 0.000 1.012 256 I HN 0.038 nan 8.210 nan 0.000 0.421 257 V N 2.707 122.626 119.914 0.008 0.000 2.384 257 V HA 0.426 4.545 4.120 -0.002 0.000 0.287 257 V C -0.955 175.092 176.094 -0.079 0.000 1.020 257 V CA -0.460 61.822 62.300 -0.030 0.000 0.850 257 V CB 1.348 33.131 31.823 -0.066 0.000 0.987 257 V HN 0.133 nan 8.190 nan 0.000 0.436 258 D N 4.017 124.369 120.400 -0.079 0.000 2.256 258 D HA 0.612 5.251 4.640 -0.002 0.000 0.246 258 D C -0.720 175.444 176.300 -0.228 0.000 1.042 258 D CA -0.195 53.732 54.000 -0.122 0.000 0.841 258 D CB 2.880 43.687 40.800 0.012 0.000 1.223 258 D HN 0.388 nan 8.370 nan 0.000 0.470 259 L N 3.264 124.341 121.223 -0.244 0.000 2.362 259 L HA 0.608 4.946 4.340 -0.002 0.000 0.275 259 L C -0.689 176.129 176.870 -0.088 0.000 0.998 259 L CA -0.360 54.357 54.840 -0.205 0.000 0.820 259 L CB 0.996 42.883 42.059 -0.286 0.000 1.270 259 L HN 0.472 nan 8.230 nan 0.000 0.415 260 M N 2.801 122.357 119.600 -0.074 0.000 2.880 260 M HA 0.467 4.945 4.480 -0.002 0.000 0.269 260 M C -1.590 174.700 176.300 -0.017 0.000 1.248 260 M CA -0.779 54.507 55.300 -0.022 0.000 0.821 260 M CB 1.611 34.211 32.600 -0.000 0.000 1.650 260 M HN 0.411 nan 8.290 nan 0.000 0.479 261 C N 1.173 120.470 119.300 -0.006 0.000 2.520 261 C HA 0.319 4.778 4.460 -0.002 0.000 0.376 261 C C 1.805 176.869 174.990 0.124 0.000 1.268 261 C CA -0.042 58.970 59.018 -0.009 0.000 2.414 261 C CB -0.184 27.511 27.740 -0.075 0.000 2.521 261 C HN 0.943 nan 8.230 nan 0.000 0.618 262 H N 1.074 120.141 119.070 -0.005 0.000 2.289 262 H HA -0.231 4.324 4.556 -0.002 0.000 0.294 262 H C 2.114 177.484 175.328 0.070 0.000 1.095 262 H CA 1.582 57.660 56.048 0.050 0.000 1.256 262 H CB 0.022 29.835 29.762 0.084 0.000 1.359 262 H HN 0.808 nan 8.280 nan 0.000 0.487 263 A N 0.411 123.335 122.820 0.174 0.000 2.015 263 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 263 A C 2.395 179.999 177.584 0.034 0.000 1.163 263 A CA 1.628 53.703 52.037 0.063 0.000 0.646 263 A CB -0.576 18.439 19.000 0.025 0.000 0.806 263 A HN 0.352 nan 8.150 nan 0.000 0.448 264 T N -0.706 113.884 114.554 0.060 0.000 2.777 264 T HA -0.104 4.245 4.350 -0.002 0.000 0.266 264 T C 1.600 176.355 174.700 0.090 0.000 1.040 264 T CA 1.492 63.623 62.100 0.051 0.000 1.141 264 T CB -0.354 68.543 68.868 0.048 0.000 0.868 264 T HN 0.487 nan 8.240 nan 0.000 0.444 265 F N 2.290 122.216 119.950 -0.040 0.000 2.113 265 F HA -0.107 4.419 4.527 -0.002 0.000 0.297 265 F C 2.440 178.181 175.800 -0.098 0.000 1.103 265 F CA 1.257 59.219 58.000 -0.063 0.000 1.248 265 F CB -1.069 37.887 39.000 -0.073 0.000 0.999 265 F HN 0.051 nan 8.300 nan 0.000 0.475 266 T N -0.450 113.967 114.554 -0.228 0.000 2.759 266 T HA -0.182 4.167 4.350 -0.002 0.000 0.269 266 T C 1.905 176.458 174.700 -0.246 0.000 1.042 266 T CA 2.040 63.952 62.100 -0.314 0.000 1.140 266 T CB -0.653 68.120 68.868 -0.157 0.000 0.864 266 T HN 0.303 nan 8.240 nan 0.000 0.455 267 T N 1.770 116.232 114.554 -0.153 0.000 2.708 267 T HA -0.066 4.283 4.350 -0.002 0.000 0.266 267 T C 2.154 176.777 174.700 -0.128 0.000 1.037 267 T CA 0.952 62.976 62.100 -0.126 0.000 1.146 267 T CB -0.162 68.656 68.868 -0.083 0.000 0.865 267 T HN 0.355 nan 8.240 nan 0.000 0.435 268 R N 0.459 120.886 120.500 -0.123 0.000 2.096 268 R HA 0.042 4.381 4.340 -0.002 0.000 0.235 268 R C 2.432 178.626 176.300 -0.177 0.000 1.127 268 R CA 0.950 56.987 56.100 -0.104 0.000 0.968 268 R CB -0.520 29.769 30.300 -0.018 0.000 0.861 268 R HN 0.384 nan 8.270 nan 0.000 0.440 269 L N 0.389 121.408 121.223 -0.341 0.000 2.141 269 L HA -0.151 4.188 4.340 -0.002 0.000 0.209 269 L C 2.107 178.873 176.870 -0.173 0.000 1.094 269 L CA 1.025 55.639 54.840 -0.376 0.000 0.763 269 L CB -0.188 41.470 42.059 -0.669 0.000 0.908 269 L HN 0.193 nan 8.230 nan 0.000 0.437 270 L N -1.086 120.054 121.223 -0.138 0.000 2.446 270 L HA 0.024 4.363 4.340 -0.002 0.000 0.219 270 L C 1.595 178.446 176.870 -0.032 0.000 1.116 270 L CA -0.123 54.688 54.840 -0.048 0.000 0.844 270 L CB -0.132 41.888 42.059 -0.064 0.000 0.970 270 L HN 0.260 nan 8.230 nan 0.000 0.457 271 S N -2.043 113.622 115.700 -0.058 0.000 2.655 271 S HA 0.131 4.600 4.470 -0.002 0.000 0.265 271 S C 1.096 175.679 174.600 -0.028 0.000 1.240 271 S CA -0.475 57.698 58.200 -0.044 0.000 0.986 271 S CB 1.507 64.676 63.200 -0.052 0.000 0.985 271 S HN 0.008 nan 8.310 nan 0.000 0.562 272 S N 0.716 116.402 115.700 -0.024 0.000 2.603 272 S HA 0.169 4.637 4.470 -0.002 0.000 0.229 272 S C 0.513 175.104 174.600 -0.016 0.000 0.972 272 S CA 0.618 58.807 58.200 -0.018 0.000 0.935 272 S CB -0.728 62.462 63.200 -0.017 0.000 0.769 272 S HN 0.984 nan 8.310 nan 0.000 0.536 273 T N -0.630 113.914 114.554 -0.017 0.000 2.792 273 T HA 0.639 4.988 4.350 -0.002 0.000 0.303 273 T C -1.271 173.422 174.700 -0.012 0.000 1.310 273 T CA -1.053 61.040 62.100 -0.012 0.000 1.007 273 T CB 1.763 70.627 68.868 -0.008 0.000 1.335 273 T HN -0.198 nan 8.240 nan 0.000 0.504 274 R N 1.718 122.215 120.500 -0.005 0.000 2.695 274 R HA 0.406 4.745 4.340 -0.002 0.000 0.288 274 R C -0.304 175.998 176.300 0.004 0.000 1.344 274 R CA -0.461 55.638 56.100 -0.001 0.000 1.005 274 R CB 1.351 31.649 30.300 -0.003 0.000 1.233 274 R HN 0.916 nan 8.270 nan 0.000 0.442 275 V N 1.233 121.160 119.914 0.022 0.000 2.872 275 V HA 0.329 4.448 4.120 -0.002 0.000 0.307 275 V C -1.798 174.267 176.094 -0.049 0.000 1.072 275 V CA -1.273 61.065 62.300 0.063 0.000 1.148 275 V CB -0.303 31.645 31.823 0.209 0.000 0.954 275 V HN 0.426 nan 8.190 nan 0.000 0.490 276 P HA 0.112 nan 4.420 nan 0.000 0.267 276 P C -0.185 176.786 177.300 -0.547 0.000 1.200 276 P CA -0.149 62.681 63.100 -0.450 0.000 0.772 276 P CB 0.190 31.473 31.700 -0.695 0.000 0.855 277 N N 2.254 120.770 118.700 -0.307 0.000 2.895 277 N HA 0.032 4.770 4.740 -0.002 0.000 0.277 277 N C -0.701 174.728 175.510 -0.135 0.000 1.185 277 N CA -0.040 52.926 53.050 -0.140 0.000 1.106 277 N CB -0.505 37.953 38.487 -0.048 0.000 1.422 277 N HN 0.327 nan 8.380 nan 0.000 0.521 278 Y N 1.190 121.539 120.300 0.081 0.000 2.526 278 Y HA -0.043 4.506 4.550 -0.002 0.000 0.330 278 Y C 1.626 177.550 175.900 0.039 0.000 1.156 278 Y CA -0.325 57.801 58.100 0.044 0.000 1.419 278 Y CB 0.435 38.907 38.460 0.020 0.000 1.250 278 Y HN 0.450 nan 8.280 nan 0.000 0.540 279 N N 1.313 120.117 118.700 0.173 0.000 2.254 279 N HA 0.135 4.873 4.740 -0.002 0.000 0.190 279 N C -0.837 174.735 175.510 0.103 0.000 1.107 279 N CA 0.001 53.117 53.050 0.109 0.000 0.869 279 N CB 0.649 39.180 38.487 0.073 0.000 0.983 279 N HN 0.468 nan 8.380 nan 0.000 0.487 280 L N 0.519 121.812 121.223 0.118 0.000 2.406 280 L HA 0.605 4.943 4.340 -0.002 0.000 0.272 280 L C -1.753 175.115 176.870 -0.003 0.000 0.980 280 L CA -0.720 54.161 54.840 0.067 0.000 0.831 280 L CB 1.618 43.745 42.059 0.114 0.000 1.253 280 L HN -0.002 nan 8.230 nan 0.000 0.406 281 I N 5.638 126.179 120.570 -0.048 0.000 2.418 281 I HA 0.450 4.619 4.170 -0.002 0.000 0.287 281 I C -0.890 175.174 176.117 -0.089 0.000 1.008 281 I CA -0.793 60.431 61.300 -0.126 0.000 1.104 281 I CB 2.052 39.989 38.000 -0.106 0.000 1.264 281 I HN 0.220 nan 8.210 nan 0.000 0.438 282 V N 6.970 126.814 119.914 -0.117 0.000 2.328 282 V HA 0.379 4.498 4.120 -0.002 0.000 0.278 282 V C 0.015 176.063 176.094 -0.077 0.000 1.021 282 V CA -0.459 61.801 62.300 -0.067 0.000 0.838 282 V CB 1.424 33.205 31.823 -0.071 0.000 0.999 282 V HN 0.716 nan 8.190 nan 0.000 0.447 283 M N 4.412 123.999 119.600 -0.023 0.000 2.066 283 M HA 0.462 4.941 4.480 -0.002 0.000 0.340 283 M C -0.714 175.548 176.300 -0.063 0.000 1.053 283 M CA -0.493 54.732 55.300 -0.125 0.000 0.983 283 M CB 0.934 33.304 32.600 -0.383 0.000 1.520 283 M HN 0.672 nan 8.290 nan 0.000 0.428 284 D N 4.229 124.631 120.400 0.004 0.000 2.302 284 D HA 0.115 4.754 4.640 -0.002 0.000 0.248 284 D C -0.397 175.923 176.300 0.033 0.000 1.094 284 D CA 0.925 54.929 54.000 0.008 0.000 0.897 284 D CB 0.788 41.576 40.800 -0.020 0.000 1.200 284 D HN 0.665 nan 8.370 nan 0.000 0.429 285 E N 1.584 121.795 120.200 0.018 0.000 2.257 285 E HA -0.187 4.162 4.350 -0.002 0.000 0.217 285 E C -0.119 176.460 176.600 -0.035 0.000 1.248 285 E CA 0.741 57.154 56.400 0.021 0.000 0.691 285 E CB -1.983 27.617 29.700 -0.166 0.000 1.185 285 E HN 0.495 nan 8.360 nan 0.000 0.377 286 A N 0.992 123.791 122.820 -0.036 0.000 2.261 286 A HA -0.087 4.232 4.320 -0.002 0.000 0.208 286 A C 1.510 179.029 177.584 -0.107 0.000 1.223 286 A CA 1.056 52.924 52.037 -0.281 0.000 0.833 286 A CB -0.599 18.100 19.000 -0.502 0.000 0.830 286 A HN 0.579 nan 8.150 nan 0.000 0.483 287 H N -3.592 115.485 119.070 0.011 0.000 2.740 287 H HA 0.163 4.718 4.556 -0.002 0.000 0.265 287 H C 0.398 175.786 175.328 0.099 0.000 0.978 287 H CA -0.712 55.377 56.048 0.069 0.000 1.198 287 H CB -0.660 29.143 29.762 0.069 0.000 1.467 287 H HN 0.390 nan 8.280 nan 0.000 0.511 288 F N 4.561 124.111 119.950 -0.668 0.000 2.580 288 F HA -0.106 4.421 4.527 -0.001 0.000 0.398 288 F C 1.181 176.780 175.800 -0.335 0.000 1.023 288 F CA 0.678 58.384 58.000 -0.491 0.000 1.188 288 F CB 0.941 39.750 39.000 -0.318 0.000 1.005 288 F HN 0.194 nan 8.300 nan 0.000 0.546 289 T N 0.471 114.660 114.554 -0.608 0.000 3.107 289 T HA 0.003 4.351 4.350 -0.002 0.000 0.249 289 T C 0.277 174.264 174.700 -1.189 0.000 1.096 289 T CA -0.054 61.468 62.100 -0.964 0.000 1.012 289 T CB -0.445 67.754 68.868 -1.115 0.000 0.977 289 T HN 0.657 nan 8.240 nan 0.000 0.527 290 D N 3.529 123.169 120.400 -1.267 0.000 2.583 290 D HA -0.005 4.634 4.640 -0.002 0.000 0.232 290 D C -0.867 175.061 176.300 -0.621 0.000 1.128 290 D CA -1.253 52.173 54.000 -0.956 0.000 0.859 290 D CB 0.923 40.974 40.800 -1.248 0.000 1.169 290 D HN 0.029 nan 8.370 nan 0.000 0.481 291 P HA -0.182 nan 4.420 nan 0.000 0.218 291 P C 1.020 178.209 177.300 -0.185 0.000 1.146 291 P CA 0.814 63.760 63.100 -0.257 0.000 0.813 291 P CB -0.025 31.585 31.700 -0.150 0.000 0.778 292 C N -0.967 118.226 119.300 -0.179 0.000 2.464 292 C HA 0.039 4.498 4.460 -0.002 0.000 0.278 292 C C 3.203 178.143 174.990 -0.084 0.000 1.375 292 C CA 1.223 60.176 59.018 -0.109 0.000 1.761 292 C CB -1.819 25.875 27.740 -0.078 0.000 1.944 292 C HN 0.305 nan 8.230 nan 0.000 0.509 293 S N 0.452 116.076 115.700 -0.126 0.000 2.377 293 S HA -0.080 4.388 4.470 -0.002 0.000 0.223 293 S C 1.871 176.387 174.600 -0.140 0.000 1.030 293 S CA 1.380 59.531 58.200 -0.083 0.000 0.970 293 S CB -0.088 63.130 63.200 0.030 0.000 0.830 293 S HN 0.395 nan 8.310 nan 0.000 0.473 294 V N 2.262 122.083 119.914 -0.154 0.000 2.343 294 V HA -0.119 4.000 4.120 -0.002 0.000 0.247 294 V C 2.832 178.940 176.094 0.022 0.000 1.051 294 V CA 1.772 64.044 62.300 -0.047 0.000 1.036 294 V CB -1.321 30.479 31.823 -0.038 0.000 0.654 294 V HN 0.576 nan 8.190 nan 0.000 0.451 295 A N 0.053 122.870 122.820 -0.005 0.000 1.933 295 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 295 A C 2.434 180.045 177.584 0.046 0.000 1.175 295 A CA 2.011 54.063 52.037 0.025 0.000 0.628 295 A CB -0.765 18.229 19.000 -0.010 0.000 0.814 295 A HN 0.566 nan 8.150 nan 0.000 0.444 296 A N -0.172 122.655 122.820 0.012 0.000 1.902 296 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 296 A C 2.235 179.904 177.584 0.142 0.000 1.181 296 A CA 1.541 53.627 52.037 0.081 0.000 0.623 296 A CB -0.488 18.554 19.000 0.071 0.000 0.818 296 A HN 0.537 nan 8.150 nan 0.000 0.443 297 R N -0.949 119.558 120.500 0.011 0.000 2.120 297 R HA -0.111 4.228 4.340 -0.002 0.000 0.234 297 R C 2.328 178.755 176.300 0.211 0.000 1.123 297 R CA 1.015 57.134 56.100 0.031 0.000 0.975 297 R CB -0.536 29.675 30.300 -0.149 0.000 0.866 297 R HN 0.557 nan 8.270 nan 0.000 0.446 298 G N -0.081 108.841 108.800 0.204 0.000 2.402 298 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.216 298 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.216 298 G C 1.223 176.240 174.900 0.196 0.000 1.162 298 G CA 0.470 45.695 45.100 0.208 0.000 0.777 298 G HN 0.345 nan 8.290 nan 0.000 0.539 299 Y N 1.215 121.570 120.300 0.092 0.000 2.133 299 Y HA -0.048 4.501 4.550 -0.002 0.000 0.287 299 Y C 2.624 178.607 175.900 0.139 0.000 1.134 299 Y CA 1.478 59.635 58.100 0.094 0.000 1.133 299 Y CB -0.175 38.325 38.460 0.067 0.000 0.987 299 Y HN 0.162 nan 8.280 nan 0.000 0.502 300 I N 0.075 120.836 120.570 0.318 0.000 2.163 300 I HA -0.359 3.809 4.170 -0.002 0.000 0.243 300 I C 2.649 178.789 176.117 0.039 0.000 1.085 300 I CA 1.833 63.258 61.300 0.208 0.000 1.347 300 I CB -0.723 37.467 38.000 0.316 0.000 1.044 300 I HN 0.363 nan 8.210 nan 0.000 0.408 301 S N -0.025 115.723 115.700 0.080 0.000 2.423 301 S HA -0.168 4.301 4.470 -0.002 0.000 0.231 301 S C 2.006 176.609 174.600 0.006 0.000 1.014 301 S CA 1.439 59.659 58.200 0.033 0.000 0.965 301 S CB -1.117 62.212 63.200 0.214 0.000 0.785 301 S HN 0.612 nan 8.310 nan 0.000 0.495 302 T N -0.012 114.527 114.554 -0.024 0.000 2.942 302 T HA 0.140 4.488 4.350 -0.002 0.000 0.265 302 T C 1.974 176.602 174.700 -0.121 0.000 1.062 302 T CA 0.165 62.225 62.100 -0.068 0.000 1.139 302 T CB -0.272 68.550 68.868 -0.076 0.000 0.883 302 T HN 0.184 nan 8.240 nan 0.000 0.468 303 R N 1.117 121.497 120.500 -0.199 0.000 2.091 303 R HA 0.028 4.366 4.340 -0.002 0.000 0.238 303 R C 2.549 178.797 176.300 -0.087 0.000 1.136 303 R CA 0.955 56.950 56.100 -0.174 0.000 0.959 303 R CB -1.486 28.695 30.300 -0.198 0.000 0.856 303 R HN 0.408 nan 8.270 nan 0.000 0.437 304 V N 0.975 120.841 119.914 -0.080 0.000 2.307 304 V HA -0.214 3.904 4.120 -0.002 0.000 0.245 304 V C 2.392 178.454 176.094 -0.053 0.000 1.045 304 V CA 1.942 64.200 62.300 -0.070 0.000 1.024 304 V CB -0.494 31.265 31.823 -0.106 0.000 0.651 304 V HN 0.328 nan 8.190 nan 0.000 0.449 305 E N -0.225 119.947 120.200 -0.047 0.000 2.118 305 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 305 E C 2.122 178.704 176.600 -0.030 0.000 0.992 305 E CA 1.455 57.836 56.400 -0.032 0.000 0.804 305 E CB -0.152 29.536 29.700 -0.020 0.000 0.741 305 E HN 0.539 nan 8.360 nan 0.000 0.458 306 M N -1.128 118.449 119.600 -0.038 0.000 2.619 306 M HA 0.077 4.556 4.480 -0.002 0.000 0.251 306 M C 1.169 177.455 176.300 -0.024 0.000 1.106 306 M CA 0.858 56.140 55.300 -0.031 0.000 1.086 306 M CB 0.501 33.077 32.600 -0.039 0.000 1.465 306 M HN 0.333 nan 8.290 nan 0.000 0.506 307 G N 0.690 109.475 108.800 -0.025 0.000 2.160 307 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.244 307 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.244 307 G C 0.480 175.373 174.900 -0.011 0.000 1.022 307 G CA 0.172 45.262 45.100 -0.017 0.000 0.741 307 G HN 0.455 nan 8.290 nan 0.000 0.508 308 E N -0.772 119.419 120.200 -0.016 0.000 2.431 308 E HA 0.485 4.834 4.350 -0.002 0.000 0.200 308 E C 1.187 177.794 176.600 0.012 0.000 0.995 308 E CA 1.075 57.473 56.400 -0.003 0.000 0.915 308 E CB 0.852 30.546 29.700 -0.010 0.000 0.930 308 E HN 1.211 nan 8.360 nan 0.000 0.496 309 A N 0.377 123.198 122.820 0.002 0.000 2.606 309 A HA 0.747 5.066 4.320 -0.002 0.000 0.293 309 A C -1.238 176.338 177.584 -0.012 0.000 1.082 309 A CA -0.229 51.817 52.037 0.015 0.000 0.685 309 A CB 1.510 20.531 19.000 0.036 0.000 1.284 309 A HN 0.032 nan 8.150 nan 0.000 0.408 310 A N 0.071 122.888 122.820 -0.006 0.000 2.303 310 A HA 0.890 5.209 4.320 -0.002 0.000 0.317 310 A C 0.109 177.644 177.584 -0.082 0.000 1.149 310 A CA 0.129 52.136 52.037 -0.049 0.000 0.822 310 A CB 0.834 19.817 19.000 -0.028 0.000 1.131 310 A HN 2.488 nan 8.150 nan 0.000 0.493 311 A N 1.556 124.284 122.820 -0.153 0.000 2.449 311 A HA 0.755 5.073 4.320 -0.002 0.000 0.302 311 A C -1.007 176.436 177.584 -0.235 0.000 1.048 311 A CA -0.385 51.540 52.037 -0.186 0.000 0.708 311 A CB 0.929 19.774 19.000 -0.259 0.000 1.274 311 A HN 0.737 nan 8.150 nan 0.000 0.410 312 I N 1.932 122.425 120.570 -0.128 0.000 2.418 312 I HA 0.403 4.572 4.170 -0.002 0.000 0.287 312 I C -1.377 174.840 176.117 0.166 0.000 1.008 312 I CA -0.254 61.001 61.300 -0.075 0.000 1.104 312 I CB 1.601 39.542 38.000 -0.098 0.000 1.264 312 I HN 0.452 nan 8.210 nan 0.000 0.438 313 F N 6.570 126.444 119.950 -0.127 0.000 2.361 313 F HA 0.516 5.041 4.527 -0.002 0.000 0.364 313 F C 0.087 175.852 175.800 -0.058 0.000 1.117 313 F CA -1.153 56.775 58.000 -0.121 0.000 1.071 313 F CB 1.172 40.070 39.000 -0.170 0.000 1.188 313 F HN 0.233 nan 8.300 nan 0.000 0.464 314 M N 3.229 122.895 119.600 0.112 0.000 2.205 314 M HA 0.510 4.989 4.480 -0.002 0.000 0.344 314 M C -0.059 176.284 176.300 0.072 0.000 1.085 314 M CA -0.247 55.092 55.300 0.064 0.000 1.001 314 M CB 2.138 34.752 32.600 0.023 0.000 1.626 314 M HN 0.563 nan 8.290 nan 0.000 0.442 315 T N 0.840 115.441 114.554 0.078 0.000 3.128 315 T HA 0.490 4.839 4.350 -0.002 0.000 0.363 315 T C 0.026 174.737 174.700 0.019 0.000 1.610 315 T CA -0.126 62.029 62.100 0.093 0.000 1.126 315 T CB 1.278 70.281 68.868 0.226 0.000 1.416 315 T HN 0.714 nan 8.240 nan 0.000 0.480 316 A N 2.331 125.127 122.820 -0.040 0.000 2.067 316 A HA 0.271 4.590 4.320 -0.002 0.000 0.217 316 A C 1.299 178.824 177.584 -0.098 0.000 1.156 316 A CA 1.408 53.412 52.037 -0.056 0.000 0.683 316 A CB -0.299 18.668 19.000 -0.055 0.000 0.808 316 A HN 1.210 nan 8.150 nan 0.000 0.455 317 T N -0.762 113.667 114.554 -0.208 0.000 3.427 317 T HA 0.457 4.806 4.350 -0.002 0.000 0.306 317 T C -2.889 171.741 174.700 -0.117 0.000 1.733 317 T CA -2.014 59.948 62.100 -0.230 0.000 1.599 317 T CB 0.892 69.521 68.868 -0.399 0.000 0.964 317 T HN 0.127 nan 8.240 nan 0.000 0.701 318 P HA 0.271 nan 4.420 nan 0.000 0.270 318 P C -2.657 174.709 177.300 0.110 0.000 1.223 318 P CA -1.443 61.724 63.100 0.111 0.000 0.785 318 P CB -0.371 31.399 31.700 0.118 0.000 0.923 319 P HA 0.003 nan 4.420 nan 0.000 0.263 319 P C 1.037 178.373 177.300 0.060 0.000 1.175 319 P CA 1.689 64.865 63.100 0.127 0.000 0.761 319 P CB -0.351 31.432 31.700 0.139 0.000 0.794 320 G N 1.473 110.297 108.800 0.040 0.000 2.176 320 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.232 320 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.232 320 G C 0.340 175.244 174.900 0.007 0.000 0.986 320 G CA -0.205 44.902 45.100 0.012 0.000 0.643 320 G HN 0.573 nan 8.290 nan 0.000 0.522 321 S N 0.866 116.571 115.700 0.007 0.000 2.510 321 S HA 0.462 4.931 4.470 -0.002 0.000 0.279 321 S C 1.425 176.010 174.600 -0.025 0.000 1.284 321 S CA 0.813 59.002 58.200 -0.018 0.000 1.059 321 S CB 1.143 64.316 63.200 -0.044 0.000 0.901 321 S HN 0.994 nan 8.310 nan 0.000 0.491 322 T N -1.159 113.377 114.554 -0.029 0.000 3.004 322 T HA 0.162 4.511 4.350 -0.002 0.000 0.266 322 T C -0.088 174.580 174.700 -0.053 0.000 0.986 322 T CA -0.365 61.715 62.100 -0.032 0.000 0.902 322 T CB 0.089 68.949 68.868 -0.012 0.000 1.118 322 T HN 0.415 nan 8.240 nan 0.000 0.522 323 D N 3.105 123.467 120.400 -0.063 0.000 2.380 323 D HA 0.354 4.993 4.640 -0.002 0.000 0.230 323 D C -1.833 174.356 176.300 -0.185 0.000 1.154 323 D CA -2.470 51.487 54.000 -0.071 0.000 0.859 323 D CB 1.931 42.716 40.800 -0.025 0.000 1.045 323 D HN 0.045 nan 8.370 nan 0.000 0.495 324 P HA 0.090 nan 4.420 nan 0.000 0.241 324 P C -0.293 176.461 177.300 -0.909 0.000 1.191 324 P CA 0.401 63.075 63.100 -0.710 0.000 0.771 324 P CB 0.044 31.121 31.700 -1.038 0.000 0.929 325 F N 0.848 120.695 119.950 -0.172 0.000 2.542 325 F HA 0.359 4.885 4.527 -0.002 0.000 0.323 325 F C -1.922 173.803 175.800 -0.125 0.000 1.411 325 F CA -2.562 55.334 58.000 -0.173 0.000 1.124 325 F CB -0.025 38.891 39.000 -0.139 0.000 1.331 325 F HN -0.127 nan 8.300 nan 0.000 0.560 326 P HA 0.022 nan 4.420 nan 0.000 0.277 326 P C -0.219 177.062 177.300 -0.032 0.000 1.276 326 P CA -0.448 62.641 63.100 -0.018 0.000 0.788 326 P CB 0.813 32.492 31.700 -0.034 0.000 1.114 327 Q N -0.056 119.699 119.800 -0.076 0.000 2.386 327 Q HA 0.217 4.556 4.340 -0.002 0.000 0.282 327 Q C -0.260 175.593 176.000 -0.246 0.000 1.050 327 Q CA 0.298 55.976 55.803 -0.209 0.000 0.918 327 Q CB 0.250 28.768 28.738 -0.366 0.000 1.266 327 Q HN 0.580 nan 8.270 nan 0.000 0.423 328 S N 2.044 117.606 115.700 -0.231 0.000 2.667 328 S HA 0.381 4.849 4.470 -0.002 0.000 0.292 328 S C 0.136 174.686 174.600 -0.083 0.000 1.126 328 S CA -0.982 57.163 58.200 -0.092 0.000 0.881 328 S CB 1.155 64.353 63.200 -0.004 0.000 1.132 328 S HN 0.694 nan 8.310 nan 0.000 0.492 329 N N 0.796 119.533 118.700 0.061 0.000 2.270 329 N HA 0.116 4.855 4.740 -0.002 0.000 0.181 329 N C 0.076 175.609 175.510 0.038 0.000 1.016 329 N CA 0.822 53.920 53.050 0.079 0.000 0.870 329 N CB -0.201 38.354 38.487 0.113 0.000 0.979 329 N HN 0.533 nan 8.380 nan 0.000 0.431 330 S N -0.005 115.716 115.700 0.036 0.000 2.568 330 S HA 0.515 4.984 4.470 -0.002 0.000 0.293 330 S C -2.662 171.952 174.600 0.023 0.000 1.089 330 S CA -1.243 56.975 58.200 0.031 0.000 0.945 330 S CB 2.251 65.478 63.200 0.045 0.000 1.077 330 S HN -0.123 nan 8.310 nan 0.000 0.485 331 P HA 0.212 nan 4.420 nan 0.000 0.265 331 P C -1.070 176.253 177.300 0.039 0.000 1.193 331 P CA 0.252 63.363 63.100 0.018 0.000 0.765 331 P CB 0.174 31.883 31.700 0.015 0.000 0.823 332 I N 1.841 122.437 120.570 0.043 0.000 2.406 332 I HA 0.221 4.390 4.170 -0.002 0.000 0.290 332 I C 0.741 176.905 176.117 0.078 0.000 0.999 332 I CA -0.687 60.660 61.300 0.077 0.000 1.124 332 I CB 1.627 39.684 38.000 0.095 0.000 1.289 332 I HN 0.276 nan 8.210 nan 0.000 0.441 333 E N 6.258 126.513 120.200 0.091 0.000 1.996 333 E HA 0.082 4.431 4.350 -0.002 0.000 0.280 333 E C -1.027 175.651 176.600 0.130 0.000 1.092 333 E CA -0.558 55.887 56.400 0.076 0.000 0.862 333 E CB 0.485 30.217 29.700 0.055 0.000 1.066 333 E HN 0.409 nan 8.360 nan 0.000 0.396 334 D N 5.340 125.825 120.400 0.141 0.000 2.295 334 D HA 0.240 4.878 4.640 -0.002 0.000 0.248 334 D C -0.043 176.375 176.300 0.196 0.000 1.154 334 D CA 0.122 54.300 54.000 0.297 0.000 0.857 334 D CB 0.899 41.835 40.800 0.226 0.000 1.117 334 D HN 0.420 nan 8.370 nan 0.000 0.468 335 I N 1.414 122.060 120.570 0.126 0.000 2.447 335 I HA 0.158 4.326 4.170 -0.002 0.000 0.287 335 I C 0.165 175.930 176.117 -0.587 0.000 1.023 335 I CA -0.747 60.440 61.300 -0.187 0.000 1.083 335 I CB 2.291 40.145 38.000 -0.243 0.000 1.245 335 I HN 0.144 nan 8.210 nan 0.000 0.434 336 E N 7.351 127.106 120.200 -0.741 0.000 2.115 336 E HA 0.510 4.859 4.350 -0.002 0.000 0.282 336 E C -0.941 175.290 176.600 -0.614 0.000 0.987 336 E CA -0.494 55.289 56.400 -1.030 0.000 0.797 336 E CB 0.927 30.081 29.700 -0.910 0.000 1.086 336 E HN 0.517 nan 8.360 nan 0.000 0.397 337 R N 2.958 123.106 120.500 -0.587 0.000 2.774 337 R HA 0.222 4.560 4.340 -0.002 0.000 0.272 337 R C -0.872 175.281 176.300 -0.245 0.000 1.000 337 R CA -0.962 54.860 56.100 -0.464 0.000 0.906 337 R CB 1.575 31.404 30.300 -0.784 0.000 1.227 337 R HN 0.548 nan 8.270 nan 0.000 0.468 338 E N 1.876 122.029 120.200 -0.078 0.000 2.384 338 E HA 0.115 4.464 4.350 -0.002 0.000 0.266 338 E C -0.843 175.927 176.600 0.284 0.000 1.012 338 E CA 0.129 56.595 56.400 0.110 0.000 0.901 338 E CB 0.596 30.408 29.700 0.186 0.000 0.967 338 E HN 0.298 nan 8.360 nan 0.000 0.435 339 I N 6.651 127.320 120.570 0.164 0.000 2.436 339 I HA 0.289 4.458 4.170 -0.002 0.000 0.289 339 I C -2.074 173.996 176.117 -0.079 0.000 1.010 339 I CA -2.412 58.928 61.300 0.066 0.000 1.098 339 I CB 1.888 39.900 38.000 0.020 0.000 1.266 339 I HN 0.473 nan 8.210 nan 0.000 0.434 340 P HA 0.152 nan 4.420 nan 0.000 0.271 340 P C -0.226 177.045 177.300 -0.049 0.000 1.216 340 P CA -0.028 62.809 63.100 -0.437 0.000 0.771 340 P CB 1.125 32.218 31.700 -1.011 0.000 0.864 341 E N 1.377 121.581 120.200 0.008 0.000 2.250 341 E HA 0.010 4.359 4.350 -0.002 0.000 0.192 341 E C 0.712 177.332 176.600 0.035 0.000 0.986 341 E CA 0.451 56.884 56.400 0.056 0.000 0.849 341 E CB 0.266 30.001 29.700 0.059 0.000 0.797 341 E HN 0.363 nan 8.360 nan 0.000 0.482 342 R N 0.031 120.559 120.500 0.047 0.000 3.029 342 R HA 0.409 4.748 4.340 -0.002 0.000 0.239 342 R C -0.003 176.396 176.300 0.164 0.000 1.351 342 R CA -0.756 55.382 56.100 0.063 0.000 1.052 342 R CB 0.749 31.084 30.300 0.058 0.000 1.354 342 R HN -0.106 nan 8.270 nan 0.000 0.499 343 S N 0.741 116.505 115.700 0.107 0.000 2.560 343 S HA 0.084 4.553 4.470 -0.002 0.000 0.276 343 S C -0.601 174.148 174.600 0.249 0.000 1.350 343 S CA 0.337 58.585 58.200 0.081 0.000 1.024 343 S CB 0.084 63.230 63.200 -0.089 0.000 0.864 343 S HN 0.469 nan 8.310 nan 0.000 0.536 344 W N 2.015 123.282 121.300 -0.055 0.000 3.097 344 W HA 0.599 5.258 4.660 -0.003 0.000 0.335 344 W C -0.278 176.267 176.519 0.044 0.000 1.114 344 W CA -0.932 56.428 57.345 0.025 0.000 1.231 344 W CB 0.235 29.727 29.460 0.054 0.000 1.388 344 W HN 0.378 nan 8.180 nan 0.000 0.485 345 N N 0.991 119.765 118.700 0.123 0.000 2.216 345 N HA 0.027 4.766 4.740 -0.002 0.000 0.183 345 N C 0.222 175.810 175.510 0.130 0.000 1.017 345 N CA 1.624 54.696 53.050 0.037 0.000 0.861 345 N CB 0.202 38.724 38.487 0.057 0.000 0.986 345 N HN 0.606 nan 8.380 nan 0.000 0.428 346 T N -3.462 111.283 114.554 0.318 0.000 2.769 346 T HA 0.471 4.820 4.350 -0.002 0.000 0.306 346 T C 0.132 175.036 174.700 0.340 0.000 1.400 346 T CA 0.032 62.304 62.100 0.288 0.000 1.007 346 T CB 1.035 69.989 68.868 0.144 0.000 1.392 346 T HN 0.288 nan 8.240 nan 0.000 0.500 347 G N 0.894 109.782 108.800 0.146 0.000 2.175 347 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.244 347 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.244 347 G C 0.124 174.772 174.900 -0.420 0.000 0.982 347 G CA 0.390 45.401 45.100 -0.148 0.000 0.641 347 G HN 0.731 nan 8.290 nan 0.000 0.527 348 F N 1.314 121.298 119.950 0.057 0.000 2.688 348 F HA 0.377 4.903 4.527 -0.002 0.000 0.376 348 F C 0.993 176.652 175.800 -0.234 0.000 1.428 348 F CA -0.668 57.200 58.000 -0.220 0.000 1.156 348 F CB 0.879 39.425 39.000 -0.757 0.000 1.141 348 F HN -0.096 nan 8.300 nan 0.000 0.521 349 D N 0.820 121.285 120.400 0.108 0.000 2.218 349 D HA -0.186 4.453 4.640 -0.002 0.000 0.204 349 D C 2.236 178.608 176.300 0.119 0.000 0.976 349 D CA 1.166 55.246 54.000 0.132 0.000 0.853 349 D CB -0.165 40.722 40.800 0.145 0.000 0.939 349 D HN 0.570 nan 8.370 nan 0.000 0.481 350 W N 1.085 122.458 121.300 0.122 0.000 2.364 350 W HA -0.126 4.532 4.660 -0.002 0.000 0.281 350 W C 1.524 178.129 176.519 0.143 0.000 1.219 350 W CA 0.352 57.758 57.345 0.100 0.000 1.220 350 W CB -1.144 28.332 29.460 0.027 0.000 1.127 350 W HN 0.000 nan 8.180 nan 0.000 0.556 351 I N 2.064 122.307 120.570 -0.545 0.000 2.202 351 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 351 I C 2.603 178.842 176.117 0.203 0.000 1.091 351 I CA 2.529 63.592 61.300 -0.395 0.000 1.368 351 I CB -0.789 36.835 38.000 -0.626 0.000 1.058 351 I HN -0.033 nan 8.210 nan 0.000 0.410 352 T N -3.383 111.286 114.554 0.191 0.000 3.057 352 T HA 0.052 4.401 4.350 -0.002 0.000 0.254 352 T C 1.263 176.107 174.700 0.239 0.000 1.094 352 T CA 0.206 62.464 62.100 0.264 0.000 1.088 352 T CB -0.113 68.869 68.868 0.189 0.000 0.934 352 T HN 0.129 nan 8.240 nan 0.000 0.497 353 D N 0.428 120.962 120.400 0.224 0.000 2.277 353 D HA 0.062 4.701 4.640 -0.002 0.000 0.208 353 D C 0.364 176.795 176.300 0.219 0.000 0.962 353 D CA 0.232 54.349 54.000 0.196 0.000 0.865 353 D CB -0.361 40.549 40.800 0.184 0.000 0.939 353 D HN 0.446 nan 8.370 nan 0.000 0.510 354 Y N 2.368 122.753 120.300 0.143 0.000 2.712 354 Y HA -0.117 4.432 4.550 -0.000 0.000 0.333 354 Y C 1.429 177.369 175.900 0.067 0.000 1.225 354 Y CA 0.508 58.672 58.100 0.106 0.000 1.499 354 Y CB 0.694 39.222 38.460 0.113 0.000 1.288 354 Y HN -0.161 nan 8.280 nan 0.000 0.575 355 Q N 4.028 123.493 119.800 -0.558 0.000 2.373 355 Q HA 0.173 4.512 4.340 -0.002 0.000 0.210 355 Q C 1.157 176.850 176.000 -0.513 0.000 0.913 355 Q CA 0.749 56.310 55.803 -0.403 0.000 0.911 355 Q CB -0.128 28.446 28.738 -0.273 0.000 1.040 355 Q HN 0.902 nan 8.270 nan 0.000 0.521 356 G N 1.257 109.460 108.800 -0.994 0.000 2.485 356 G HA2 0.223 4.182 3.960 -0.002 0.000 0.260 356 G HA3 0.223 4.182 3.960 -0.002 0.000 0.260 356 G C -0.438 174.332 174.900 -0.216 0.000 1.459 356 G CA -0.456 44.332 45.100 -0.521 0.000 1.060 356 G HN -0.004 nan 8.290 nan 0.000 0.546 357 K N -0.172 120.166 120.400 -0.104 0.000 2.185 357 K HA 0.496 4.815 4.320 -0.002 0.000 0.269 357 K C -0.832 175.784 176.600 0.026 0.000 0.987 357 K CA -0.178 55.993 56.287 -0.193 0.000 0.865 357 K CB 1.748 33.898 32.500 -0.583 0.000 1.090 357 K HN 0.323 nan 8.250 nan 0.000 0.450 358 T N 1.541 116.042 114.554 -0.089 0.000 2.829 358 T HA 0.324 4.673 4.350 -0.002 0.000 0.280 358 T C -0.629 174.087 174.700 0.028 0.000 0.999 358 T CA -0.688 61.318 62.100 -0.157 0.000 0.983 358 T CB 1.472 69.946 68.868 -0.657 0.000 0.968 358 T HN 0.134 nan 8.240 nan 0.000 0.446 359 V N 3.726 123.671 119.914 0.051 0.000 2.347 359 V HA 0.405 4.524 4.120 -0.002 0.000 0.280 359 V C -0.920 175.210 176.094 0.061 0.000 1.021 359 V CA -0.938 61.329 62.300 -0.055 0.000 0.847 359 V CB 1.223 32.986 31.823 -0.099 0.000 0.990 359 V HN 0.789 nan 8.190 nan 0.000 0.444 360 W N 6.748 127.965 121.300 -0.139 0.000 2.361 360 W HA 0.580 5.238 4.660 -0.003 0.000 0.314 360 W C -1.273 175.162 176.519 -0.139 0.000 1.041 360 W CA -2.176 55.165 57.345 -0.006 0.000 1.241 360 W CB 1.411 30.950 29.460 0.132 0.000 1.279 360 W HN 0.419 nan 8.180 nan 0.000 0.436 361 F N 5.884 126.162 119.950 0.547 0.000 2.424 361 F HA 0.285 4.811 4.527 -0.001 0.000 0.356 361 F C 0.784 176.797 175.800 0.356 0.000 1.110 361 F CA -0.357 57.859 58.000 0.361 0.000 1.161 361 F CB 0.758 39.919 39.000 0.268 0.000 1.115 361 F HN 0.068 nan 8.300 nan 0.000 0.507 362 V N 2.699 122.805 119.914 0.321 0.000 2.667 362 V HA 0.507 4.626 4.120 -0.002 0.000 0.308 362 V C -2.031 174.168 176.094 0.175 0.000 1.048 362 V CA -1.872 60.536 62.300 0.180 0.000 0.928 362 V CB 1.679 33.495 31.823 -0.012 0.000 1.004 362 V HN 0.505 nan 8.190 nan 0.000 0.444 363 P HA 0.058 nan 4.420 nan 0.000 0.225 363 P C 0.467 177.812 177.300 0.074 0.000 1.156 363 P CA 1.073 64.239 63.100 0.110 0.000 0.787 363 P CB 0.330 32.083 31.700 0.088 0.000 0.802 364 S N -2.106 113.624 115.700 0.050 0.000 2.638 364 S HA 0.438 4.907 4.470 -0.002 0.000 0.274 364 S C 0.756 175.362 174.600 0.009 0.000 1.157 364 S CA -0.797 57.420 58.200 0.028 0.000 0.826 364 S CB 0.619 63.828 63.200 0.014 0.000 1.139 364 S HN -0.170 nan 8.310 nan 0.000 0.474 365 I N 0.995 121.568 120.570 0.005 0.000 2.439 365 I HA -0.024 4.145 4.170 -0.002 0.000 0.251 365 I C 2.611 178.713 176.117 -0.025 0.000 1.139 365 I CA 0.966 62.260 61.300 -0.009 0.000 1.438 365 I CB -0.310 37.691 38.000 0.001 0.000 1.085 365 I HN 0.806 nan 8.210 nan 0.000 0.427 366 K N 1.767 122.157 120.400 -0.017 0.000 2.009 366 K HA -0.220 4.099 4.320 -0.002 0.000 0.210 366 K C 2.251 178.827 176.600 -0.040 0.000 1.049 366 K CA 1.830 58.104 56.287 -0.023 0.000 0.929 366 K CB -0.181 32.313 32.500 -0.010 0.000 0.714 366 K HN 0.279 nan 8.250 nan 0.000 0.440 367 A N 0.542 123.339 122.820 -0.038 0.000 1.933 367 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 367 A C 2.364 179.879 177.584 -0.116 0.000 1.175 367 A CA 1.848 53.851 52.037 -0.058 0.000 0.628 367 A CB -1.201 17.781 19.000 -0.030 0.000 0.814 367 A HN 0.588 nan 8.150 nan 0.000 0.444 368 G N -0.014 108.720 108.800 -0.111 0.000 2.422 368 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.218 368 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.218 368 G C 1.415 176.218 174.900 -0.161 0.000 1.146 368 G CA 1.120 46.124 45.100 -0.161 0.000 0.769 368 G HN 0.524 nan 8.290 nan 0.000 0.547 369 N N 1.406 120.039 118.700 -0.112 0.000 2.058 369 N HA -0.102 4.636 4.740 -0.002 0.000 0.191 369 N C 1.915 177.350 175.510 -0.125 0.000 1.037 369 N CA 1.547 54.535 53.050 -0.102 0.000 0.848 369 N CB -0.406 38.040 38.487 -0.069 0.000 1.021 369 N HN 0.522 nan 8.380 nan 0.000 0.422 370 D N 0.354 120.683 120.400 -0.119 0.000 2.347 370 D HA -0.054 4.585 4.640 -0.002 0.000 0.215 370 D C 1.778 177.976 176.300 -0.170 0.000 0.976 370 D CA 0.288 54.213 54.000 -0.125 0.000 0.884 370 D CB -0.128 40.621 40.800 -0.085 0.000 0.915 370 D HN 0.301 nan 8.370 nan 0.000 0.526 371 I N 0.797 121.237 120.570 -0.217 0.000 2.480 371 I HA -0.062 4.107 4.170 -0.002 0.000 0.251 371 I C 2.685 178.597 176.117 -0.342 0.000 1.124 371 I CA 0.790 61.908 61.300 -0.304 0.000 1.444 371 I CB -0.047 37.617 38.000 -0.559 0.000 1.098 371 I HN -0.003 nan 8.210 nan 0.000 0.428 372 A N 1.649 124.296 122.820 -0.289 0.000 1.929 372 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 372 A C 2.090 179.549 177.584 -0.209 0.000 1.176 372 A CA 1.775 53.669 52.037 -0.238 0.000 0.628 372 A CB -0.759 18.136 19.000 -0.175 0.000 0.816 372 A HN 0.590 nan 8.150 nan 0.000 0.444 373 N N -0.312 118.273 118.700 -0.192 0.000 2.409 373 N HA -0.129 4.610 4.740 -0.002 0.000 0.179 373 N C 1.760 177.132 175.510 -0.230 0.000 1.032 373 N CA 1.410 54.355 53.050 -0.174 0.000 0.898 373 N CB -0.944 37.461 38.487 -0.137 0.000 0.971 373 N HN 0.441 nan 8.380 nan 0.000 0.441 374 C N 0.611 119.723 119.300 -0.314 0.000 2.457 374 C HA 0.206 4.665 4.460 -0.002 0.000 0.278 374 C C 2.740 177.430 174.990 -0.500 0.000 1.309 374 C CA 0.030 58.763 59.018 -0.474 0.000 1.735 374 C CB -1.358 25.967 27.740 -0.692 0.000 1.992 374 C HN 0.450 nan 8.230 nan 0.000 0.493 375 L N 0.154 121.132 121.223 -0.408 0.000 2.109 375 L HA -0.012 4.327 4.340 -0.002 0.000 0.207 375 L C 2.985 179.721 176.870 -0.224 0.000 1.086 375 L CA 1.210 55.843 54.840 -0.346 0.000 0.760 375 L CB -0.595 41.202 42.059 -0.436 0.000 0.910 375 L HN 0.271 nan 8.230 nan 0.000 0.437 376 R N 0.765 121.155 120.500 -0.183 0.000 2.092 376 R HA -0.161 4.178 4.340 -0.002 0.000 0.231 376 R C 2.078 178.315 176.300 -0.104 0.000 1.119 376 R CA 1.404 57.437 56.100 -0.111 0.000 0.970 376 R CB -0.228 30.016 30.300 -0.093 0.000 0.864 376 R HN 0.436 nan 8.270 nan 0.000 0.440 377 K N 0.011 120.327 120.400 -0.140 0.000 2.555 377 K HA 0.057 4.375 4.320 -0.002 0.000 0.193 377 K C 0.815 177.348 176.600 -0.113 0.000 1.032 377 K CA 1.084 57.298 56.287 -0.123 0.000 1.004 377 K CB 0.332 32.745 32.500 -0.146 0.000 0.804 377 K HN -0.125 nan 8.250 nan 0.000 0.496 378 S N 0.702 116.332 115.700 -0.117 0.000 2.572 378 S HA 0.211 4.680 4.470 -0.002 0.000 0.228 378 S C 0.812 175.394 174.600 -0.031 0.000 0.963 378 S CA -0.026 58.128 58.200 -0.076 0.000 0.939 378 S CB 0.761 63.910 63.200 -0.084 0.000 0.804 378 S HN 0.652 nan 8.310 nan 0.000 0.480 379 G N 1.791 110.572 108.800 -0.032 0.000 2.221 379 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.265 379 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.265 379 G C -0.162 174.752 174.900 0.024 0.000 1.041 379 G CA 0.037 45.135 45.100 -0.005 0.000 0.807 379 G HN 0.380 nan 8.290 nan 0.000 0.502 380 K N -0.097 120.316 120.400 0.021 0.000 2.138 380 K HA 0.607 4.926 4.320 -0.002 0.000 0.263 380 K C 0.742 177.398 176.600 0.093 0.000 0.965 380 K CA -0.743 55.595 56.287 0.085 0.000 0.868 380 K CB 0.597 33.140 32.500 0.072 0.000 1.083 380 K HN 0.292 nan 8.250 nan 0.000 0.443 381 R N 2.087 122.680 120.500 0.155 0.000 2.220 381 R HA 0.280 4.618 4.340 -0.002 0.000 0.340 381 R C -0.828 175.606 176.300 0.224 0.000 1.076 381 R CA -0.506 55.688 56.100 0.157 0.000 0.920 381 R CB 0.502 30.897 30.300 0.158 0.000 1.062 381 R HN 0.175 nan 8.270 nan 0.000 0.469 382 V N 5.822 125.816 119.914 0.134 0.000 2.448 382 V HA 0.415 4.533 4.120 -0.002 0.000 0.295 382 V C 0.097 176.206 176.094 0.026 0.000 1.025 382 V CA -0.740 61.627 62.300 0.112 0.000 0.859 382 V CB 1.881 33.718 31.823 0.024 0.000 0.988 382 V HN 0.622 nan 8.190 nan 0.000 0.431 383 I N 4.261 124.809 120.570 -0.036 0.000 2.354 383 I HA 0.419 4.588 4.170 -0.002 0.000 0.292 383 I C -0.048 175.981 176.117 -0.148 0.000 0.989 383 I CA -0.385 60.832 61.300 -0.138 0.000 1.188 383 I CB 1.660 39.479 38.000 -0.302 0.000 1.342 383 I HN 0.584 nan 8.210 nan 0.000 0.457 384 Q N 6.670 126.406 119.800 -0.108 0.000 2.314 384 Q HA 0.576 4.915 4.340 -0.002 0.000 0.259 384 Q C -1.143 174.820 176.000 -0.062 0.000 0.951 384 Q CA -0.471 55.278 55.803 -0.090 0.000 0.909 384 Q CB 2.296 30.992 28.738 -0.070 0.000 1.236 384 Q HN 0.533 nan 8.270 nan 0.000 0.444 385 L N 2.389 123.582 121.223 -0.049 0.000 2.313 385 L HA 0.617 4.956 4.340 -0.002 0.000 0.283 385 L C -0.256 176.652 176.870 0.064 0.000 1.013 385 L CA -0.260 54.602 54.840 0.036 0.000 0.816 385 L CB 1.558 43.666 42.059 0.083 0.000 1.236 385 L HN 0.809 nan 8.230 nan 0.000 0.419 386 S N 1.597 117.359 115.700 0.103 0.000 2.683 386 S HA 0.282 4.750 4.470 -0.002 0.000 0.269 386 S C 0.420 175.085 174.600 0.108 0.000 1.165 386 S CA -0.826 57.428 58.200 0.090 0.000 0.840 386 S CB 1.237 64.469 63.200 0.053 0.000 1.169 386 S HN 0.728 nan 8.310 nan 0.000 0.490 387 R N 0.877 121.414 120.500 0.063 0.000 2.159 387 R HA 0.027 4.366 4.340 -0.002 0.000 0.237 387 R C 1.378 177.719 176.300 0.068 0.000 1.131 387 R CA 1.504 57.627 56.100 0.039 0.000 0.982 387 R CB -0.549 29.756 30.300 0.009 0.000 0.868 387 R HN 0.598 nan 8.270 nan 0.000 0.453 388 K N 0.356 120.795 120.400 0.066 0.000 2.262 388 K HA 0.012 4.331 4.320 -0.002 0.000 0.200 388 K C 1.298 177.940 176.600 0.069 0.000 1.049 388 K CA 1.470 57.792 56.287 0.057 0.000 0.979 388 K CB 0.515 33.037 32.500 0.037 0.000 0.773 388 K HN 0.431 nan 8.250 nan 0.000 0.474 389 T N -2.383 112.222 114.554 0.084 0.000 3.040 389 T HA 0.077 4.426 4.350 -0.002 0.000 0.266 389 T C 1.278 176.035 174.700 0.095 0.000 1.005 389 T CA -0.516 61.623 62.100 0.066 0.000 0.906 389 T CB -0.276 68.608 68.868 0.026 0.000 1.082 389 T HN 0.050 nan 8.240 nan 0.000 0.531 390 F N 3.517 123.475 119.950 0.014 0.000 2.063 390 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 390 F C 1.672 177.502 175.800 0.049 0.000 1.109 390 F CA 2.041 60.057 58.000 0.027 0.000 1.212 390 F CB -0.347 38.638 39.000 -0.025 0.000 0.973 390 F HN 0.086 nan 8.300 nan 0.000 0.480 391 D N -0.410 120.035 120.400 0.075 0.000 2.104 391 D HA -0.184 4.455 4.640 -0.002 0.000 0.194 391 D C 2.355 178.586 176.300 -0.116 0.000 0.994 391 D CA 2.505 56.499 54.000 -0.009 0.000 0.830 391 D CB -0.745 40.118 40.800 0.105 0.000 0.959 391 D HN 0.506 nan 8.370 nan 0.000 0.452 392 T N -1.877 112.634 114.554 -0.071 0.000 3.054 392 T HA 0.040 4.389 4.350 -0.002 0.000 0.259 392 T C 1.541 176.184 174.700 -0.095 0.000 1.092 392 T CA 0.387 62.447 62.100 -0.066 0.000 1.121 392 T CB 0.363 69.212 68.868 -0.031 0.000 0.912 392 T HN -0.106 nan 8.240 nan 0.000 0.489 393 E N 0.078 120.207 120.200 -0.118 0.000 2.251 393 E HA 0.145 4.494 4.350 -0.002 0.000 0.194 393 E C 1.560 178.065 176.600 -0.158 0.000 0.964 393 E CA 0.341 56.670 56.400 -0.118 0.000 0.868 393 E CB -0.408 29.244 29.700 -0.080 0.000 0.828 393 E HN 0.585 nan 8.360 nan 0.000 0.481 394 Y N 2.112 122.176 120.300 -0.393 0.000 2.224 394 Y HA -0.074 4.476 4.550 0.000 0.000 0.289 394 Y C -0.855 174.901 175.900 -0.241 0.000 1.146 394 Y CA 1.264 59.129 58.100 -0.393 0.000 1.182 394 Y CB -0.897 37.069 38.460 -0.823 0.000 0.983 394 Y HN 0.073 nan 8.280 nan 0.000 0.524 395 P HA -0.145 nan 4.420 nan 0.000 0.222 395 P C 0.960 178.172 177.300 -0.147 0.000 1.147 395 P CA 1.916 64.920 63.100 -0.161 0.000 0.790 395 P CB -0.022 31.622 31.700 -0.093 0.000 0.780 396 K N -0.904 119.405 120.400 -0.152 0.000 2.217 396 K HA -0.046 4.272 4.320 -0.002 0.000 0.202 396 K C 1.949 178.476 176.600 -0.121 0.000 1.051 396 K CA 1.689 57.917 56.287 -0.099 0.000 0.952 396 K CB -0.587 31.856 32.500 -0.095 0.000 0.736 396 K HN 0.291 nan 8.250 nan 0.000 0.453 397 T N -0.575 113.800 114.554 -0.299 0.000 2.951 397 T HA -0.020 4.329 4.350 -0.002 0.000 0.268 397 T C 1.297 176.044 174.700 0.079 0.000 1.073 397 T CA 0.636 62.519 62.100 -0.361 0.000 1.134 397 T CB 0.049 68.659 68.868 -0.430 0.000 0.884 397 T HN -0.112 nan 8.240 nan 0.000 0.479 398 K N 1.530 121.889 120.400 -0.067 0.000 3.025 398 K HA 0.414 4.733 4.320 -0.002 0.000 0.260 398 K C -0.149 176.502 176.600 0.085 0.000 1.023 398 K CA 0.039 56.331 56.287 0.008 0.000 1.194 398 K CB -0.638 31.814 32.500 -0.079 0.000 1.094 398 K HN 0.498 nan 8.250 nan 0.000 0.460 399 L N -1.930 119.416 121.223 0.204 0.000 2.397 399 L HA 0.213 4.552 4.340 -0.002 0.000 0.251 399 L C 1.361 178.322 176.870 0.152 0.000 1.064 399 L CA -0.497 54.442 54.840 0.164 0.000 0.859 399 L CB 2.003 44.145 42.059 0.138 0.000 1.468 399 L HN -0.175 nan 8.230 nan 0.000 0.411 400 T N -2.505 112.069 114.554 0.034 0.000 3.100 400 T HA -0.020 4.329 4.350 -0.002 0.000 0.253 400 T C 0.563 175.197 174.700 -0.111 0.000 1.118 400 T CA 0.548 62.594 62.100 -0.090 0.000 1.058 400 T CB -0.150 68.680 68.868 -0.063 0.000 0.953 400 T HN 0.480 nan 8.240 nan 0.000 0.515 401 D N 1.951 122.374 120.400 0.037 0.000 2.561 401 D HA 0.177 4.816 4.640 -0.002 0.000 0.232 401 D C -0.371 176.039 176.300 0.185 0.000 1.198 401 D CA -0.556 53.488 54.000 0.074 0.000 0.826 401 D CB -0.039 40.813 40.800 0.087 0.000 0.992 401 D HN 0.566 nan 8.370 nan 0.000 0.490 402 W N -0.477 120.822 121.300 -0.003 0.000 3.033 402 W HA 0.434 5.094 4.660 -0.000 0.000 0.336 402 W C -0.609 175.921 176.519 0.019 0.000 1.173 402 W CA -0.742 56.609 57.345 0.010 0.000 1.185 402 W CB 0.678 30.133 29.460 -0.009 0.000 1.425 402 W HN -0.316 nan 8.180 nan 0.000 0.536 403 D N 0.682 121.287 120.400 0.342 0.000 2.615 403 D HA 0.165 4.804 4.640 -0.002 0.000 0.259 403 D C -0.390 176.101 176.300 0.318 0.000 0.999 403 D CA 0.926 55.057 54.000 0.218 0.000 0.938 403 D CB 0.715 41.709 40.800 0.324 0.000 1.121 403 D HN 0.056 nan 8.370 nan 0.000 0.487 404 F N 0.808 121.018 119.950 0.434 0.000 2.520 404 F HA 0.376 4.902 4.527 -0.002 0.000 0.322 404 F C -0.238 175.641 175.800 0.131 0.000 1.103 404 F CA -0.943 57.258 58.000 0.335 0.000 0.926 404 F CB 2.571 41.703 39.000 0.221 0.000 1.154 404 F HN -0.412 nan 8.300 nan 0.000 0.453 405 V N 4.713 124.641 119.914 0.023 0.000 2.347 405 V HA 0.328 4.447 4.120 -0.002 0.000 0.280 405 V C -0.554 175.457 176.094 -0.139 0.000 1.021 405 V CA -0.726 61.358 62.300 -0.360 0.000 0.847 405 V CB 1.486 32.716 31.823 -0.988 0.000 0.990 405 V HN 0.462 nan 8.190 nan 0.000 0.444 406 V N 4.975 124.831 119.914 -0.098 0.000 2.334 406 V HA 0.456 4.575 4.120 -0.002 0.000 0.267 406 V C 0.345 176.351 176.094 -0.147 0.000 1.040 406 V CA 0.072 62.313 62.300 -0.098 0.000 0.866 406 V CB 1.372 33.100 31.823 -0.158 0.000 1.019 406 V HN 0.910 nan 8.190 nan 0.000 0.468 407 T N 3.453 117.905 114.554 -0.170 0.000 2.900 407 T HA 0.586 4.934 4.350 -0.002 0.000 0.295 407 T C 0.272 174.970 174.700 -0.003 0.000 1.044 407 T CA -0.019 62.003 62.100 -0.131 0.000 0.995 407 T CB 1.731 70.466 68.868 -0.220 0.000 1.072 407 T HN 0.846 nan 8.240 nan 0.000 0.473 408 T N 1.051 115.658 114.554 0.088 0.000 2.793 408 T HA 0.288 4.637 4.350 -0.002 0.000 0.299 408 T C 0.689 175.579 174.700 0.317 0.000 1.038 408 T CA -0.333 61.876 62.100 0.183 0.000 0.948 408 T CB 0.082 69.023 68.868 0.122 0.000 1.231 408 T HN 0.501 nan 8.240 nan 0.000 0.538 409 D N -0.307 120.267 120.400 0.289 0.000 2.371 409 D HA 0.059 4.697 4.640 -0.002 0.000 0.234 409 D C 1.555 177.976 176.300 0.201 0.000 1.049 409 D CA 0.103 54.275 54.000 0.286 0.000 0.907 409 D CB -0.413 40.504 40.800 0.195 0.000 0.891 409 D HN 0.518 nan 8.370 nan 0.000 0.531 410 I N 0.136 120.807 120.570 0.168 0.000 2.454 410 I HA -0.228 3.941 4.170 -0.002 0.000 0.254 410 I C 1.213 177.393 176.117 0.105 0.000 1.156 410 I CA 1.029 62.375 61.300 0.076 0.000 1.433 410 I CB 0.310 38.348 38.000 0.063 0.000 1.082 410 I HN -0.172 nan 8.210 nan 0.000 0.432 411 S N -0.358 115.510 115.700 0.280 0.000 2.557 411 S HA 0.011 4.480 4.470 -0.002 0.000 0.223 411 S C 1.410 176.316 174.600 0.510 0.000 0.969 411 S CA -0.165 58.267 58.200 0.386 0.000 0.927 411 S CB 0.219 63.755 63.200 0.560 0.000 0.806 411 S HN 0.459 nan 8.310 nan 0.000 0.489 412 E N 1.225 121.682 120.200 0.428 0.000 2.118 412 E HA -0.091 4.258 4.350 -0.002 0.000 0.195 412 E C 0.243 176.898 176.600 0.091 0.000 0.992 412 E CA 0.952 57.466 56.400 0.190 0.000 0.804 412 E CB 0.091 29.806 29.700 0.027 0.000 0.741 412 E HN 0.439 nan 8.360 nan 0.000 0.458 413 M N -1.763 117.854 119.600 0.029 0.000 2.578 413 M HA 0.374 4.853 4.480 -0.002 0.000 0.321 413 M C 0.829 177.103 176.300 -0.044 0.000 1.182 413 M CA 0.303 55.587 55.300 -0.026 0.000 0.965 413 M CB 2.278 34.805 32.600 -0.122 0.000 1.694 413 M HN 0.162 nan 8.290 nan 0.000 0.461 414 G N 0.730 109.505 108.800 -0.042 0.000 2.377 414 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.250 414 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.250 414 G C 0.326 175.181 174.900 -0.076 0.000 1.039 414 G CA 0.243 45.304 45.100 -0.064 0.000 0.625 414 G HN 1.093 nan 8.290 nan 0.000 0.526 415 A N 0.278 123.026 122.820 -0.119 0.000 2.511 415 A HA 0.523 4.841 4.320 -0.002 0.000 0.242 415 A C 0.526 177.949 177.584 -0.269 0.000 1.069 415 A CA 0.402 52.249 52.037 -0.317 0.000 0.763 415 A CB 0.134 18.690 19.000 -0.741 0.000 1.001 415 A HN 0.415 nan 8.150 nan 0.000 0.498 416 N N 2.468 121.016 118.700 -0.254 0.000 3.012 416 N HA 0.209 4.948 4.740 -0.002 0.000 0.270 416 N C -0.516 174.980 175.510 -0.022 0.000 1.469 416 N CA -0.056 52.944 53.050 -0.083 0.000 0.928 416 N CB 0.397 38.877 38.487 -0.012 0.000 1.219 416 N HN 0.594 nan 8.380 nan 0.000 0.492 417 F N 1.374 121.423 119.950 0.165 0.000 2.451 417 F HA -0.094 4.431 4.527 -0.003 0.000 0.299 417 F C 2.121 178.088 175.800 0.279 0.000 1.101 417 F CA 0.766 58.900 58.000 0.223 0.000 1.436 417 F CB -0.355 38.799 39.000 0.258 0.000 1.074 417 F HN 0.461 nan 8.300 nan 0.000 0.553 418 R N -0.161 120.538 120.500 0.331 0.000 3.525 418 R HA 0.031 4.370 4.340 -0.002 0.000 0.276 418 R C 0.253 176.659 176.300 0.178 0.000 1.116 418 R CA 0.695 56.918 56.100 0.206 0.000 0.745 418 R CB -2.899 27.486 30.300 0.141 0.000 1.185 418 R HN 0.666 nan 8.270 nan 0.000 0.454 419 A N -1.094 121.884 122.820 0.264 0.000 2.248 419 A HA 0.883 5.202 4.320 -0.002 0.000 0.316 419 A C 1.747 179.424 177.584 0.156 0.000 1.101 419 A CA 0.276 52.434 52.037 0.201 0.000 0.875 419 A CB 1.125 20.334 19.000 0.348 0.000 1.207 419 A HN 1.503 nan 8.150 nan 0.000 0.504 420 G N -1.309 107.584 108.800 0.155 0.000 2.784 420 G HA2 0.360 4.319 3.960 -0.002 0.000 0.208 420 G HA3 0.360 4.319 3.960 -0.002 0.000 0.208 420 G C 0.572 175.597 174.900 0.208 0.000 1.120 420 G CA 0.155 45.375 45.100 0.200 0.000 0.774 420 G HN 0.719 nan 8.290 nan 0.000 0.528 421 R N -0.162 120.428 120.500 0.151 0.000 2.604 421 R HA 0.559 4.898 4.340 -0.002 0.000 0.281 421 R C -1.983 174.367 176.300 0.084 0.000 1.020 421 R CA -0.379 55.731 56.100 0.017 0.000 0.899 421 R CB 2.413 32.488 30.300 -0.375 0.000 1.205 421 R HN -0.079 nan 8.270 nan 0.000 0.450 422 V N 5.835 125.845 119.914 0.161 0.000 2.459 422 V HA 0.456 4.575 4.120 -0.002 0.000 0.295 422 V C -0.014 176.136 176.094 0.092 0.000 1.029 422 V CA -0.647 61.802 62.300 0.248 0.000 0.874 422 V CB 1.760 33.888 31.823 0.508 0.000 0.985 422 V HN 0.645 nan 8.190 nan 0.000 0.438 423 I N 4.176 124.753 120.570 0.012 0.000 2.312 423 I HA 0.390 4.558 4.170 -0.002 0.000 0.290 423 I C -0.723 175.381 176.117 -0.022 0.000 1.008 423 I CA -0.088 61.089 61.300 -0.206 0.000 1.226 423 I CB 1.381 38.958 38.000 -0.706 0.000 1.371 423 I HN 0.542 nan 8.210 nan 0.000 0.468 424 D N 9.012 129.399 120.400 -0.022 0.000 2.440 424 D HA 0.329 4.968 4.640 -0.002 0.000 0.252 424 D C -2.034 174.331 176.300 0.108 0.000 1.180 424 D CA -2.161 51.931 54.000 0.153 0.000 0.894 424 D CB 2.065 43.008 40.800 0.239 0.000 1.111 424 D HN 0.106 nan 8.370 nan 0.000 0.544 425 P HA -0.004 nan 4.420 nan 0.000 0.226 425 P C -0.157 177.232 177.300 0.147 0.000 1.153 425 P CA 0.329 63.519 63.100 0.151 0.000 0.777 425 P CB 0.186 32.014 31.700 0.213 0.000 0.794 426 R N -1.654 118.939 120.500 0.156 0.000 3.641 426 R HA -0.178 4.161 4.340 -0.002 0.000 0.286 426 R C -0.201 176.162 176.300 0.106 0.000 1.153 426 R CA 0.551 56.727 56.100 0.126 0.000 0.775 426 R CB -1.793 28.590 30.300 0.139 0.000 1.215 426 R HN 0.382 nan 8.270 nan 0.000 0.474 427 R N -0.423 120.146 120.500 0.114 0.000 2.854 427 R HA 0.755 5.094 4.340 -0.002 0.000 0.271 427 R C -0.435 175.920 176.300 0.092 0.000 0.994 427 R CA -0.217 55.940 56.100 0.094 0.000 0.945 427 R CB 2.184 32.539 30.300 0.092 0.000 1.194 427 R HN 0.362 nan 8.270 nan 0.000 0.476 428 C N -0.805 118.537 119.300 0.070 0.000 3.303 428 C HA 0.494 4.952 4.460 -0.002 0.000 0.340 428 C C -0.979 174.028 174.990 0.027 0.000 1.274 428 C CA -1.237 57.817 59.018 0.060 0.000 1.234 428 C CB 0.131 27.915 27.740 0.073 0.000 1.532 428 C HN 0.745 nan 8.230 nan 0.000 0.483 429 L N 2.292 123.520 121.223 0.008 0.000 2.326 429 L HA 0.555 4.894 4.340 -0.002 0.000 0.278 429 L C 0.266 177.089 176.870 -0.079 0.000 1.092 429 L CA 0.110 54.928 54.840 -0.037 0.000 0.810 429 L CB 0.938 42.970 42.059 -0.044 0.000 1.153 429 L HN 0.835 nan 8.230 nan 0.000 0.439 430 K N 5.641 125.949 120.400 -0.153 0.000 2.376 430 K HA 0.481 4.800 4.320 -0.002 0.000 0.257 430 K C -2.631 173.720 176.600 -0.416 0.000 0.939 430 K CA -1.841 54.245 56.287 -0.336 0.000 0.809 430 K CB 2.012 34.328 32.500 -0.308 0.000 1.121 430 K HN 0.147 nan 8.250 nan 0.000 0.425 431 P HA 0.046 nan 4.420 nan 0.000 0.271 431 P C -0.871 176.147 177.300 -0.470 0.000 1.226 431 P CA -0.332 62.508 63.100 -0.434 0.000 0.765 431 P CB 1.070 32.562 31.700 -0.347 0.000 0.835 432 V N 5.712 125.422 119.914 -0.339 0.000 2.540 432 V HA 0.336 4.455 4.120 -0.002 0.000 0.302 432 V C 0.549 176.471 176.094 -0.286 0.000 1.035 432 V CA -0.770 61.367 62.300 -0.272 0.000 0.873 432 V CB 1.913 33.620 31.823 -0.194 0.000 0.992 432 V HN 0.384 nan 8.190 nan 0.000 0.428 433 I N 5.602 126.015 120.570 -0.261 0.000 2.337 433 I HA 0.271 4.440 4.170 -0.002 0.000 0.291 433 I C -0.201 175.819 176.117 -0.162 0.000 1.046 433 I CA 0.012 61.128 61.300 -0.306 0.000 1.324 433 I CB 0.612 38.463 38.000 -0.248 0.000 1.409 433 I HN 0.340 nan 8.210 nan 0.000 0.494 434 L N 6.383 127.511 121.223 -0.158 0.000 2.292 434 L HA 0.303 4.642 4.340 -0.002 0.000 0.284 434 L C 1.207 178.076 176.870 -0.001 0.000 1.065 434 L CA -0.187 54.614 54.840 -0.064 0.000 0.806 434 L CB 1.382 43.407 42.059 -0.057 0.000 1.175 434 L HN 0.692 nan 8.230 nan 0.000 0.431 435 T N -3.499 111.070 114.554 0.025 0.000 2.971 435 T HA 0.101 4.450 4.350 -0.002 0.000 0.252 435 T C 0.295 175.028 174.700 0.056 0.000 1.022 435 T CA -0.389 61.747 62.100 0.060 0.000 0.980 435 T CB -0.004 68.900 68.868 0.061 0.000 1.044 435 T HN 0.382 nan 8.240 nan 0.000 0.501 436 D N 2.325 122.748 120.400 0.038 0.000 2.338 436 D HA 0.534 5.173 4.640 -0.002 0.000 0.255 436 D C 1.058 177.383 176.300 0.043 0.000 1.237 436 D CA 1.318 55.340 54.000 0.036 0.000 0.883 436 D CB 0.331 41.145 40.800 0.024 0.000 1.087 436 D HN 0.650 nan 8.370 nan 0.000 0.485 437 G N 3.141 111.971 108.800 0.050 0.000 2.660 437 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.215 437 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.215 437 G C -2.381 172.568 174.900 0.082 0.000 1.345 437 G CA -1.313 43.821 45.100 0.057 0.000 0.877 437 G HN 0.462 nan 8.290 nan 0.000 0.549 438 P HA 0.314 nan 4.420 nan 0.000 0.265 438 P C 0.068 177.474 177.300 0.176 0.000 1.193 438 P CA 0.214 63.395 63.100 0.135 0.000 0.765 438 P CB 0.641 32.413 31.700 0.119 0.000 0.823 439 E N 3.603 123.955 120.200 0.255 0.000 2.376 439 E HA 0.106 4.455 4.350 -0.002 0.000 0.266 439 E C 0.102 176.936 176.600 0.390 0.000 1.009 439 E CA -0.281 56.305 56.400 0.310 0.000 0.902 439 E CB 0.354 30.309 29.700 0.426 0.000 0.972 439 E HN 0.376 nan 8.360 nan 0.000 0.439 440 R N 0.996 121.534 120.500 0.062 0.000 2.752 440 R HA 0.526 4.864 4.340 -0.002 0.000 0.271 440 R C -1.701 174.239 176.300 -0.600 0.000 1.026 440 R CA -0.938 55.044 56.100 -0.197 0.000 0.901 440 R CB 1.024 31.349 30.300 0.042 0.000 1.243 440 R HN 0.232 nan 8.270 nan 0.000 0.463 441 V N 2.387 121.870 119.914 -0.718 0.000 2.513 441 V HA 0.501 4.620 4.120 -0.002 0.000 0.299 441 V C 0.346 176.244 176.094 -0.327 0.000 1.035 441 V CA -0.696 61.244 62.300 -0.601 0.000 0.889 441 V CB 1.356 32.757 31.823 -0.702 0.000 0.988 441 V HN 0.701 nan 8.190 nan 0.000 0.440 442 I N 2.045 122.453 120.570 -0.270 0.000 2.910 442 I HA 0.671 4.840 4.170 -0.002 0.000 0.310 442 I C -0.929 175.059 176.117 -0.216 0.000 1.043 442 I CA -1.059 60.125 61.300 -0.193 0.000 1.053 442 I CB 2.050 39.976 38.000 -0.122 0.000 1.242 442 I HN 0.352 nan 8.210 nan 0.000 0.452 443 L N 3.679 124.795 121.223 -0.179 0.000 2.283 443 L HA 0.636 4.975 4.340 -0.002 0.000 0.281 443 L C 0.283 177.082 176.870 -0.119 0.000 1.033 443 L CA -0.418 54.323 54.840 -0.165 0.000 0.848 443 L CB 1.211 43.179 42.059 -0.152 0.000 1.226 443 L HN 0.848 nan 8.230 nan 0.000 0.429 444 A N 2.854 125.595 122.820 -0.132 0.000 2.316 444 A HA 0.872 5.191 4.320 -0.002 0.000 0.284 444 A C 0.593 178.135 177.584 -0.070 0.000 1.115 444 A CA 0.518 52.499 52.037 -0.093 0.000 0.812 444 A CB 0.894 19.832 19.000 -0.103 0.000 1.064 444 A HN 0.888 nan 8.150 nan 0.000 0.489 445 G N 1.061 109.838 108.800 -0.038 0.000 2.428 445 G HA2 0.090 4.049 3.960 -0.002 0.000 0.202 445 G HA3 0.090 4.049 3.960 -0.002 0.000 0.202 445 G C -2.944 171.954 174.900 -0.004 0.000 1.247 445 G CA -0.442 44.648 45.100 -0.016 0.000 1.020 445 G HN 0.868 nan 8.290 nan 0.000 0.529 446 P HA 0.517 nan 4.420 nan 0.000 0.268 446 P C 0.068 177.382 177.300 0.024 0.000 1.204 446 P CA 0.124 63.236 63.100 0.020 0.000 0.768 446 P CB 0.391 32.114 31.700 0.037 0.000 0.842 447 I N 0.109 120.693 120.570 0.024 0.000 2.846 447 I HA 0.679 4.848 4.170 -0.002 0.000 0.307 447 I C -2.754 173.391 176.117 0.047 0.000 1.053 447 I CA -3.584 57.734 61.300 0.030 0.000 1.050 447 I CB 1.622 39.632 38.000 0.017 0.000 1.239 447 I HN 0.059 nan 8.210 nan 0.000 0.439 448 P HA 0.039 nan 4.420 nan 0.000 0.265 448 P C -0.172 177.163 177.300 0.059 0.000 1.187 448 P CA -0.211 62.925 63.100 0.060 0.000 0.766 448 P CB 0.438 32.172 31.700 0.057 0.000 0.820 449 V N 0.433 120.382 119.914 0.059 0.000 3.264 449 V HA 0.377 4.496 4.120 -0.002 0.000 0.304 449 V C 0.530 176.648 176.094 0.040 0.000 1.086 449 V CA -0.370 61.962 62.300 0.054 0.000 1.090 449 V CB -0.096 31.752 31.823 0.040 0.000 1.112 449 V HN 0.683 nan 8.190 nan 0.000 0.472 450 T N -0.496 114.086 114.554 0.046 0.000 2.860 450 T HA 0.304 4.653 4.350 -0.002 0.000 0.299 450 T C -1.630 173.058 174.700 -0.020 0.000 1.045 450 T CA -0.785 61.337 62.100 0.036 0.000 1.071 450 T CB 0.639 69.550 68.868 0.072 0.000 0.985 450 T HN 0.644 nan 8.240 nan 0.000 0.537 451 P HA -0.068 nan 4.420 nan 0.000 0.217 451 P C 1.616 178.834 177.300 -0.137 0.000 1.148 451 P CA 1.470 64.503 63.100 -0.112 0.000 0.828 451 P CB -0.275 31.372 31.700 -0.088 0.000 0.783 452 A N -0.911 121.858 122.820 -0.084 0.000 1.898 452 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 452 A C 2.375 179.890 177.584 -0.116 0.000 1.181 452 A CA 2.023 53.992 52.037 -0.113 0.000 0.620 452 A CB -1.445 17.518 19.000 -0.062 0.000 0.819 452 A HN 0.114 nan 8.150 nan 0.000 0.442 453 S N -0.243 115.423 115.700 -0.057 0.000 2.368 453 S HA -0.007 4.462 4.470 -0.002 0.000 0.224 453 S C 2.344 176.860 174.600 -0.140 0.000 1.029 453 S CA 1.116 59.279 58.200 -0.061 0.000 0.988 453 S CB -0.456 62.736 63.200 -0.013 0.000 0.838 453 S HN 0.786 nan 8.310 nan 0.000 0.462 454 A N 1.715 124.446 122.820 -0.149 0.000 1.883 454 A HA 0.015 4.334 4.320 -0.002 0.000 0.217 454 A C 2.367 179.754 177.584 -0.328 0.000 1.186 454 A CA 1.870 53.789 52.037 -0.197 0.000 0.624 454 A CB -1.198 17.662 19.000 -0.233 0.000 0.822 454 A HN 0.525 nan 8.150 nan 0.000 0.444 455 A N -1.285 121.336 122.820 -0.332 0.000 1.908 455 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 455 A C 2.142 179.576 177.584 -0.250 0.000 1.181 455 A CA 1.727 53.567 52.037 -0.329 0.000 0.627 455 A CB -0.466 18.375 19.000 -0.264 0.000 0.818 455 A HN 0.531 nan 8.150 nan 0.000 0.445 456 Q N -0.397 119.281 119.800 -0.203 0.000 2.079 456 Q HA -0.116 4.223 4.340 -0.002 0.000 0.200 456 Q C 2.263 178.184 176.000 -0.132 0.000 0.974 456 Q CA 1.489 57.208 55.803 -0.140 0.000 0.840 456 Q CB -0.323 28.362 28.738 -0.087 0.000 0.898 456 Q HN 0.718 nan 8.270 nan 0.000 0.430 457 R N 0.221 120.578 120.500 -0.237 0.000 2.075 457 R HA -0.048 4.290 4.340 -0.002 0.000 0.232 457 R C 2.373 178.664 176.300 -0.014 0.000 1.126 457 R CA 1.042 56.966 56.100 -0.294 0.000 0.963 457 R CB -0.238 29.727 30.300 -0.558 0.000 0.858 457 R HN 0.118 nan 8.270 nan 0.000 0.435 458 R N 0.525 120.879 120.500 -0.244 0.000 2.148 458 R HA -0.081 4.258 4.340 -0.002 0.000 0.227 458 R C 1.999 178.224 176.300 -0.125 0.000 1.103 458 R CA 1.438 57.276 56.100 -0.437 0.000 0.983 458 R CB -0.298 29.364 30.300 -1.063 0.000 0.874 458 R HN 0.304 nan 8.270 nan 0.000 0.451 459 G N 0.254 109.003 108.800 -0.085 0.000 2.559 459 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.216 459 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.216 459 G C 1.146 176.096 174.900 0.084 0.000 1.126 459 G CA -0.122 44.976 45.100 -0.004 0.000 0.778 459 G HN 0.165 nan 8.290 nan 0.000 0.543 460 R N 0.023 120.622 120.500 0.165 0.000 2.148 460 R HA 0.041 4.379 4.340 -0.002 0.000 0.227 460 R C 1.138 177.585 176.300 0.244 0.000 1.103 460 R CA 0.450 56.708 56.100 0.263 0.000 0.983 460 R CB -0.667 29.916 30.300 0.472 0.000 0.874 460 R HN 0.616 nan 8.270 nan 0.000 0.451 461 I N -5.258 115.436 120.570 0.207 0.000 3.237 461 I HA 0.658 4.827 4.170 -0.002 0.000 0.308 461 I C 1.051 177.245 176.117 0.128 0.000 1.093 461 I CA -0.681 60.729 61.300 0.182 0.000 1.001 461 I CB 1.019 39.143 38.000 0.206 0.000 1.245 461 I HN 0.122 nan 8.210 nan 0.000 0.485 462 G N 1.018 109.888 108.800 0.117 0.000 2.179 462 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.257 462 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.257 462 G C 0.864 175.816 174.900 0.086 0.000 1.010 462 G CA 0.744 45.898 45.100 0.089 0.000 0.736 462 G HN 0.777 nan 8.290 nan 0.000 0.513 463 R N -0.734 119.823 120.500 0.096 0.000 2.223 463 R HA 0.098 4.437 4.340 -0.002 0.000 0.198 463 R C 0.768 177.115 176.300 0.079 0.000 0.984 463 R CA 0.230 56.385 56.100 0.092 0.000 1.018 463 R CB 0.141 30.496 30.300 0.092 0.000 0.945 463 R HN 0.267 nan 8.270 nan 0.000 0.479 464 N N 1.657 120.401 118.700 0.074 0.000 2.439 464 N HA 0.109 4.848 4.740 -0.002 0.000 0.249 464 N C -2.133 173.408 175.510 0.052 0.000 1.003 464 N CA -2.293 50.793 53.050 0.060 0.000 0.942 464 N CB 1.638 40.160 38.487 0.058 0.000 1.115 464 N HN -0.184 nan 8.380 nan 0.000 0.505 465 P HA -0.019 nan 4.420 nan 0.000 0.222 465 P C 0.484 177.803 177.300 0.032 0.000 1.147 465 P CA 0.768 63.892 63.100 0.040 0.000 0.790 465 P CB 0.322 32.046 31.700 0.040 0.000 0.780 466 A N -1.298 121.541 122.820 0.031 0.000 2.178 466 A HA -0.015 4.304 4.320 -0.002 0.000 0.211 466 A C 1.271 178.869 177.584 0.024 0.000 1.157 466 A CA 0.401 52.452 52.037 0.024 0.000 0.780 466 A CB -0.599 18.413 19.000 0.020 0.000 0.828 466 A HN 0.164 nan 8.150 nan 0.000 0.476 467 Q N 0.192 120.011 119.800 0.032 0.000 2.394 467 Q HA 0.306 4.645 4.340 -0.002 0.000 0.259 467 Q C -0.338 175.688 176.000 0.043 0.000 1.021 467 Q CA -0.195 55.629 55.803 0.035 0.000 0.805 467 Q CB 0.786 29.548 28.738 0.041 0.000 1.226 467 Q HN 0.509 nan 8.270 nan 0.000 0.476 468 E N 1.762 121.984 120.200 0.038 0.000 2.476 468 E HA -0.031 4.318 4.350 -0.002 0.000 0.199 468 E C -0.399 176.228 176.600 0.046 0.000 1.021 468 E CA 0.273 56.696 56.400 0.038 0.000 0.907 468 E CB 0.666 30.383 29.700 0.027 0.000 0.974 468 E HN 0.603 nan 8.360 nan 0.000 0.489 469 D N 0.189 120.623 120.400 0.056 0.000 2.643 469 D HA 0.059 4.698 4.640 -0.002 0.000 0.244 469 D C -0.241 176.119 176.300 0.101 0.000 1.257 469 D CA -0.389 53.652 54.000 0.069 0.000 0.831 469 D CB -0.165 40.672 40.800 0.062 0.000 1.043 469 D HN -0.238 nan 8.370 nan 0.000 0.488 470 D N 1.108 121.570 120.400 0.104 0.000 2.400 470 D HA 0.145 4.784 4.640 -0.002 0.000 0.238 470 D C 0.234 176.611 176.300 0.128 0.000 1.157 470 D CA 0.507 54.585 54.000 0.130 0.000 0.889 470 D CB 0.770 41.646 40.800 0.127 0.000 1.199 470 D HN 0.208 nan 8.370 nan 0.000 0.436 471 Q N 0.325 120.202 119.800 0.129 0.000 2.375 471 Q HA 0.397 4.736 4.340 -0.002 0.000 0.271 471 Q C -1.301 174.809 176.000 0.183 0.000 1.074 471 Q CA -0.933 54.935 55.803 0.108 0.000 0.808 471 Q CB 2.535 31.274 28.738 0.002 0.000 1.327 471 Q HN 0.480 nan 8.270 nan 0.000 0.441 472 Y N 1.691 122.044 120.300 0.089 0.000 2.376 472 Y HA 0.448 4.996 4.550 -0.003 0.000 0.326 472 Y C -1.482 174.528 175.900 0.184 0.000 0.970 472 Y CA -0.805 57.384 58.100 0.148 0.000 1.248 472 Y CB 0.915 39.494 38.460 0.198 0.000 1.117 472 Y HN 0.374 nan 8.280 nan 0.000 0.476 473 V N 8.790 128.530 119.914 -0.289 0.000 2.350 473 V HA 0.387 4.505 4.120 -0.002 0.000 0.276 473 V C -0.346 175.469 176.094 -0.464 0.000 1.028 473 V CA -0.478 61.602 62.300 -0.367 0.000 0.860 473 V CB -0.316 31.320 31.823 -0.312 0.000 0.990 473 V HN 0.636 nan 8.190 nan 0.000 0.453 474 F N 2.195 121.823 119.950 -0.537 0.000 2.654 474 F HA 0.916 5.441 4.527 -0.002 0.000 0.334 474 F C -0.189 175.507 175.800 -0.174 0.000 1.078 474 F CA -1.311 56.450 58.000 -0.399 0.000 0.986 474 F CB 2.098 40.867 39.000 -0.384 0.000 1.362 474 F HN 0.293 nan 8.300 nan 0.000 0.498 475 S N 0.847 116.574 115.700 0.045 0.000 2.677 475 S HA 0.664 5.133 4.470 -0.002 0.000 0.283 475 S C -0.476 174.221 174.600 0.162 0.000 1.159 475 S CA 0.256 58.449 58.200 -0.011 0.000 1.001 475 S CB 0.360 63.552 63.200 -0.014 0.000 1.032 475 S HN 2.206 nan 8.310 nan 0.000 0.487 476 G N 4.062 112.964 108.800 0.170 0.000 2.746 476 G HA2 -0.104 3.854 3.960 -0.002 0.000 0.685 476 G HA3 -0.104 3.854 3.960 -0.002 0.000 0.685 476 G C -1.201 173.851 174.900 0.253 0.000 1.350 476 G CA -0.631 44.578 45.100 0.181 0.000 0.837 476 G HN 0.687 nan 8.290 nan 0.000 0.564 477 D N 1.197 121.698 120.400 0.168 0.000 2.313 477 D HA 0.500 5.139 4.640 -0.002 0.000 0.247 477 D C -1.666 174.681 176.300 0.078 0.000 1.094 477 D CA -0.377 53.700 54.000 0.128 0.000 0.925 477 D CB 1.007 41.866 40.800 0.099 0.000 1.188 477 D HN 0.249 nan 8.370 nan 0.000 0.430 478 P HA 0.255 nan 4.420 nan 0.000 0.276 478 P C -0.613 176.704 177.300 0.027 0.000 1.261 478 P CA -0.520 62.586 63.100 0.011 0.000 0.800 478 P CB 0.935 32.607 31.700 -0.047 0.000 1.066 479 L N 1.890 123.133 121.223 0.034 0.000 2.342 479 L HA 0.283 4.621 4.340 -0.002 0.000 0.276 479 L C 1.250 178.150 176.870 0.050 0.000 0.997 479 L CA -0.512 54.354 54.840 0.042 0.000 0.838 479 L CB 1.429 43.517 42.059 0.049 0.000 1.224 479 L HN 0.447 nan 8.230 nan 0.000 0.416 480 K N 2.851 123.277 120.400 0.044 0.000 2.167 480 K HA -0.055 4.264 4.320 -0.002 0.000 0.203 480 K C 0.778 177.426 176.600 0.079 0.000 1.052 480 K CA 0.467 56.786 56.287 0.053 0.000 0.956 480 K CB 0.270 32.789 32.500 0.032 0.000 0.735 480 K HN 0.459 nan 8.250 nan 0.000 0.451 481 N N 2.480 121.222 118.700 0.069 0.000 2.399 481 N HA -0.068 4.671 4.740 -0.002 0.000 0.259 481 N C -0.923 174.658 175.510 0.119 0.000 1.160 481 N CA 0.209 53.306 53.050 0.078 0.000 0.946 481 N CB 0.810 39.327 38.487 0.050 0.000 1.156 481 N HN 0.228 nan 8.380 nan 0.000 0.489 482 D N 1.741 122.258 120.400 0.195 0.000 2.623 482 D HA 0.055 4.694 4.640 -0.002 0.000 0.252 482 D C 0.351 176.880 176.300 0.383 0.000 1.294 482 D CA -0.106 54.057 54.000 0.271 0.000 0.824 482 D CB -0.220 40.774 40.800 0.324 0.000 1.070 482 D HN 0.486 nan 8.370 nan 0.000 0.487 483 E N 0.754 121.097 120.200 0.237 0.000 2.209 483 E HA -0.175 4.174 4.350 -0.002 0.000 0.196 483 E C 0.982 177.714 176.600 0.219 0.000 0.993 483 E CA 1.499 58.009 56.400 0.183 0.000 0.819 483 E CB 0.142 29.864 29.700 0.037 0.000 0.745 483 E HN 0.440 nan 8.360 nan 0.000 0.477 484 D N -0.466 120.019 120.400 0.142 0.000 2.340 484 D HA -0.113 4.526 4.640 -0.002 0.000 0.220 484 D C 0.565 176.881 176.300 0.025 0.000 1.039 484 D CA 0.190 54.232 54.000 0.071 0.000 0.866 484 D CB -0.327 40.483 40.800 0.017 0.000 0.913 484 D HN 0.066 nan 8.370 nan 0.000 0.523 485 H N 1.004 120.026 119.070 -0.080 0.000 2.886 485 H HA 0.320 4.875 4.556 -0.002 0.000 0.329 485 H C 1.082 176.191 175.328 -0.364 0.000 1.044 485 H CA 0.524 56.364 56.048 -0.346 0.000 1.456 485 H CB 1.582 30.896 29.762 -0.747 0.000 1.464 485 H HN 0.055 nan 8.280 nan 0.000 0.573 486 A N 5.111 127.872 122.820 -0.098 0.000 2.125 486 A HA -0.178 4.140 4.320 -0.002 0.000 0.219 486 A C 2.008 179.597 177.584 0.009 0.000 1.156 486 A CA 1.450 53.456 52.037 -0.051 0.000 0.671 486 A CB -0.948 17.962 19.000 -0.149 0.000 0.794 486 A HN 0.972 nan 8.150 nan 0.000 0.459 487 H N -3.924 115.152 119.070 0.011 0.000 2.491 487 H HA -0.145 4.410 4.556 -0.002 0.000 0.290 487 H C 1.777 176.900 175.328 -0.342 0.000 1.050 487 H CA 0.928 56.767 56.048 -0.349 0.000 1.309 487 H CB -0.349 28.968 29.762 -0.741 0.000 1.392 487 H HN 0.744 nan 8.280 nan 0.000 0.554 488 W N 1.936 123.367 121.300 0.218 0.000 2.453 488 W HA -0.026 4.633 4.660 -0.002 0.000 0.289 488 W C 2.519 179.067 176.519 0.049 0.000 1.215 488 W CA 0.877 58.300 57.345 0.130 0.000 1.297 488 W CB -0.040 29.493 29.460 0.122 0.000 1.113 488 W HN 0.065 nan 8.180 nan 0.000 0.551 489 T N 0.355 115.040 114.554 0.219 0.000 2.737 489 T HA -0.165 4.184 4.350 -0.002 0.000 0.265 489 T C 1.366 175.979 174.700 -0.146 0.000 1.038 489 T CA 1.534 63.668 62.100 0.056 0.000 1.144 489 T CB -0.304 68.590 68.868 0.043 0.000 0.866 489 T HN 0.195 nan 8.240 nan 0.000 0.434 490 E N 1.149 121.302 120.200 -0.079 0.000 2.077 490 E HA -0.054 4.294 4.350 -0.002 0.000 0.193 490 E C 2.587 179.137 176.600 -0.082 0.000 0.989 490 E CA 0.916 57.253 56.400 -0.105 0.000 0.800 490 E CB -0.221 29.460 29.700 -0.031 0.000 0.746 490 E HN 0.460 nan 8.360 nan 0.000 0.452 491 A N 1.534 124.335 122.820 -0.032 0.000 1.940 491 A HA -0.221 4.098 4.320 -0.002 0.000 0.219 491 A C 2.091 179.688 177.584 0.022 0.000 1.176 491 A CA 1.509 53.542 52.037 -0.006 0.000 0.631 491 A CB -0.233 18.786 19.000 0.031 0.000 0.814 491 A HN -0.054 nan 8.150 nan 0.000 0.446 492 K N -0.468 119.953 120.400 0.035 0.000 2.155 492 K HA 0.125 4.444 4.320 -0.002 0.000 0.203 492 K C 1.890 178.499 176.600 0.015 0.000 1.052 492 K CA 1.262 57.600 56.287 0.085 0.000 0.948 492 K CB -0.495 32.132 32.500 0.211 0.000 0.728 492 K HN 0.562 nan 8.250 nan 0.000 0.448 493 M N -0.107 119.306 119.600 -0.312 0.000 2.149 493 M HA -0.175 4.304 4.480 -0.002 0.000 0.261 493 M C 1.855 178.125 176.300 -0.049 0.000 1.064 493 M CA 1.485 56.502 55.300 -0.472 0.000 1.102 493 M CB -0.255 31.923 32.600 -0.703 0.000 1.369 493 M HN 0.031 nan 8.290 nan 0.000 0.408 494 L N -0.870 120.391 121.223 0.063 0.000 2.023 494 L HA -0.166 4.173 4.340 -0.002 0.000 0.205 494 L C 2.375 179.293 176.870 0.081 0.000 1.073 494 L CA 0.551 55.482 54.840 0.151 0.000 0.745 494 L CB -0.712 41.381 42.059 0.056 0.000 0.900 494 L HN 0.238 nan 8.230 nan 0.000 0.435 495 L N 0.083 121.330 121.223 0.040 0.000 2.131 495 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 495 L C 1.767 178.627 176.870 -0.017 0.000 1.092 495 L CA 1.735 56.589 54.840 0.023 0.000 0.759 495 L CB -0.677 41.411 42.059 0.049 0.000 0.903 495 L HN 0.190 nan 8.230 nan 0.000 0.435 496 D N -0.599 119.807 120.400 0.009 0.000 2.350 496 D HA -0.075 4.564 4.640 -0.002 0.000 0.216 496 D C 1.108 177.355 176.300 -0.088 0.000 0.968 496 D CA 0.692 54.677 54.000 -0.026 0.000 0.894 496 D CB -0.043 40.798 40.800 0.068 0.000 0.909 496 D HN 0.449 nan 8.370 nan 0.000 0.520 497 N N -0.215 118.468 118.700 -0.028 0.000 2.200 497 N HA 0.144 4.883 4.740 -0.002 0.000 0.224 497 N C -0.100 175.448 175.510 0.064 0.000 1.179 497 N CA -0.063 53.027 53.050 0.066 0.000 0.877 497 N CB 1.764 40.372 38.487 0.203 0.000 1.072 497 N HN 0.174 nan 8.380 nan 0.000 0.519 498 I N 1.047 121.548 120.570 -0.115 0.000 2.412 498 I HA 0.286 4.455 4.170 -0.002 0.000 0.296 498 I C -0.916 175.086 176.117 -0.192 0.000 0.987 498 I CA -0.662 60.616 61.300 -0.037 0.000 1.180 498 I CB 0.932 38.913 38.000 -0.031 0.000 1.340 498 I HN -0.131 nan 8.210 nan 0.000 0.455 499 Y N 3.040 123.394 120.300 0.091 0.000 2.446 499 Y HA 0.355 4.904 4.550 -0.002 0.000 0.345 499 Y C 0.563 176.576 175.900 0.187 0.000 0.984 499 Y CA -0.705 57.463 58.100 0.112 0.000 1.058 499 Y CB 1.980 40.481 38.460 0.068 0.000 1.220 499 Y HN 0.369 nan 8.280 nan 0.000 0.455 500 T N 4.839 119.570 114.554 0.294 0.000 2.904 500 T HA 0.114 4.462 4.350 -0.002 0.000 0.290 500 T C -1.460 173.359 174.700 0.197 0.000 1.018 500 T CA -1.438 60.803 62.100 0.234 0.000 1.075 500 T CB 0.776 69.682 68.868 0.064 0.000 0.986 500 T HN 0.478 nan 8.240 nan 0.000 0.523 501 P HA -0.086 nan 4.420 nan 0.000 0.218 501 P C 0.839 178.184 177.300 0.076 0.000 1.148 501 P CA 1.124 64.288 63.100 0.107 0.000 0.822 501 P CB 0.309 32.062 31.700 0.088 0.000 0.784 502 E N -0.739 119.502 120.200 0.068 0.000 2.150 502 E HA 0.050 4.399 4.350 -0.002 0.000 0.193 502 E C 1.665 178.304 176.600 0.066 0.000 0.985 502 E CA 1.593 58.023 56.400 0.051 0.000 0.814 502 E CB -0.737 28.984 29.700 0.035 0.000 0.752 502 E HN 0.389 nan 8.360 nan 0.000 0.466 503 G N -0.580 108.284 108.800 0.106 0.000 2.273 503 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.162 503 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.162 503 G C 0.036 175.056 174.900 0.200 0.000 1.006 503 G CA -0.345 44.845 45.100 0.150 0.000 0.704 503 G HN 0.122 nan 8.290 nan 0.000 0.487 504 I N 2.263 122.913 120.570 0.133 0.000 2.371 504 I HA 0.358 4.527 4.170 -0.002 0.000 0.290 504 I C 0.821 176.959 176.117 0.035 0.000 1.028 504 I CA -0.644 60.700 61.300 0.074 0.000 1.345 504 I CB 1.115 39.131 38.000 0.027 0.000 1.407 504 I HN -0.004 nan 8.210 nan 0.000 0.501 505 I N 8.664 129.206 120.570 -0.047 0.000 2.452 505 I HA 0.155 4.324 4.170 -0.002 0.000 0.287 505 I C -1.941 174.135 176.117 -0.069 0.000 1.079 505 I CA -1.519 59.677 61.300 -0.173 0.000 1.387 505 I CB 0.243 38.086 38.000 -0.262 0.000 1.404 505 I HN 0.302 nan 8.210 nan 0.000 0.522 506 P HA 0.149 nan 4.420 nan 0.000 0.272 506 P C -0.546 176.763 177.300 0.015 0.000 1.230 506 P CA -0.350 62.752 63.100 0.004 0.000 0.788 506 P CB 0.564 32.299 31.700 0.059 0.000 0.949 507 T N -1.202 113.371 114.554 0.032 0.000 2.925 507 T HA 0.543 4.892 4.350 -0.002 0.000 0.285 507 T C 0.267 175.020 174.700 0.089 0.000 1.021 507 T CA -1.007 61.120 62.100 0.044 0.000 1.042 507 T CB 0.356 69.240 68.868 0.027 0.000 1.037 507 T HN 0.114 nan 8.240 nan 0.000 0.481 508 L N 2.057 123.338 121.223 0.096 0.000 2.506 508 L HA 0.166 4.505 4.340 -0.002 0.000 0.281 508 L C 0.728 177.715 176.870 0.195 0.000 1.228 508 L CA -0.654 54.274 54.840 0.147 0.000 0.850 508 L CB -0.060 42.071 42.059 0.121 0.000 1.110 508 L HN 0.649 nan 8.230 nan 0.000 0.496 509 F N 2.338 122.346 119.950 0.097 0.000 2.623 509 F HA 0.014 4.540 4.527 -0.002 0.000 0.386 509 F C 1.464 177.306 175.800 0.070 0.000 1.068 509 F CA 0.243 58.312 58.000 0.116 0.000 1.265 509 F CB 0.409 39.531 39.000 0.204 0.000 1.026 509 F HN 0.627 nan 8.300 nan 0.000 0.568 510 G N 6.121 114.708 108.800 -0.354 0.000 2.833 510 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.226 510 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.226 510 G C -0.744 173.909 174.900 -0.412 0.000 1.228 510 G CA 1.125 45.984 45.100 -0.401 0.000 0.779 510 G HN 0.636 nan 8.290 nan 0.000 0.651 511 P HA 0.015 nan 4.420 nan 0.000 0.222 511 P C 1.041 178.209 177.300 -0.220 0.000 1.142 511 P CA 1.247 64.136 63.100 -0.352 0.000 0.788 511 P CB 0.037 31.533 31.700 -0.340 0.000 0.767 512 E N -1.537 118.563 120.200 -0.167 0.000 2.499 512 E HA 0.127 4.476 4.350 -0.002 0.000 0.199 512 E C 0.282 176.802 176.600 -0.133 0.000 1.016 512 E CA -0.251 56.082 56.400 -0.112 0.000 0.933 512 E CB 0.256 30.045 29.700 0.149 0.000 1.050 512 E HN 0.262 nan 8.360 nan 0.000 0.462 513 R N 1.437 121.857 120.500 -0.134 0.000 2.459 513 R HA 0.136 4.475 4.340 -0.002 0.000 0.281 513 R C 0.050 176.261 176.300 -0.148 0.000 1.050 513 R CA -0.372 55.666 56.100 -0.104 0.000 1.055 513 R CB 0.572 30.825 30.300 -0.080 0.000 1.045 513 R HN 0.005 nan 8.270 nan 0.000 0.495 514 E N 1.419 121.549 120.200 -0.116 0.000 2.476 514 E HA -0.224 4.125 4.350 -0.002 0.000 0.251 514 E C 0.143 176.626 176.600 -0.194 0.000 1.130 514 E CA 0.642 56.970 56.400 -0.120 0.000 0.736 514 E CB -0.698 28.944 29.700 -0.097 0.000 1.298 514 E HN 0.575 nan 8.360 nan 0.000 0.400 515 K N -0.494 119.722 120.400 -0.306 0.000 2.228 515 K HA 0.015 4.334 4.320 -0.002 0.000 0.202 515 K C 1.348 177.784 176.600 -0.272 0.000 1.051 515 K CA 0.905 56.883 56.287 -0.515 0.000 0.960 515 K CB 0.349 32.110 32.500 -1.232 0.000 0.743 515 K HN 0.319 nan 8.250 nan 0.000 0.458 516 T N -0.210 114.278 114.554 -0.110 0.000 2.883 516 T HA 0.235 4.584 4.350 -0.002 0.000 0.301 516 T C -1.457 173.249 174.700 0.010 0.000 1.158 516 T CA -0.716 61.383 62.100 -0.002 0.000 1.007 516 T CB 1.480 70.406 68.868 0.097 0.000 1.186 516 T HN -0.189 nan 8.240 nan 0.000 0.499 517 Q N 2.670 122.482 119.800 0.019 0.000 2.320 517 Q HA 0.466 4.805 4.340 -0.002 0.000 0.262 517 Q C 1.139 177.146 176.000 0.012 0.000 1.225 517 Q CA 0.506 56.313 55.803 0.007 0.000 0.916 517 Q CB 0.088 28.830 28.738 0.006 0.000 1.417 517 Q HN 0.800 nan 8.270 nan 0.000 0.462 518 A N 2.738 125.558 122.820 -0.001 0.000 2.976 518 A HA 0.047 4.366 4.320 -0.002 0.000 0.193 518 A C 1.321 178.871 177.584 -0.055 0.000 0.951 518 A CA 3.110 55.147 52.037 -0.001 0.000 1.086 518 A CB -0.929 18.061 19.000 -0.017 0.000 0.750 518 A HN 0.995 nan 8.150 nan 0.000 0.557 519 I N -3.900 116.614 120.570 -0.094 0.000 1.407 519 I HA 0.302 4.471 4.170 -0.002 0.000 0.332 519 I C -0.398 175.653 176.117 -0.110 0.000 0.464 519 I CA 0.356 61.554 61.300 -0.170 0.000 3.202 519 I CB -0.883 nan 38.000 nan 0.000 1.619 519 I HN 0.410 nan 8.210 nan 0.000 0.534 520 D N 0.872 121.224 120.400 -0.081 0.000 2.358 520 D HA 0.501 5.140 4.640 -0.002 0.000 0.244 520 D C 1.212 177.455 176.300 -0.094 0.000 1.163 520 D CA 1.425 55.381 54.000 -0.074 0.000 0.945 520 D CB 1.004 41.779 40.800 -0.042 0.000 1.152 520 D HN 2.006 nan 8.370 nan 0.000 0.451 521 G N 0.696 109.445 108.800 -0.085 0.000 2.179 521 G HA2 -0.357 3.601 3.960 -0.002 0.000 0.257 521 G HA3 -0.357 3.601 3.960 -0.002 0.000 0.257 521 G C 0.853 175.668 174.900 -0.142 0.000 1.010 521 G CA 0.734 45.785 45.100 -0.081 0.000 0.736 521 G HN 0.615 nan 8.290 nan 0.000 0.513 522 E N -1.087 118.938 120.200 -0.292 0.000 2.208 522 E HA 0.064 4.412 4.350 -0.002 0.000 0.193 522 E C 1.079 177.335 176.600 -0.574 0.000 0.988 522 E CA 0.574 56.669 56.400 -0.508 0.000 0.828 522 E CB -0.049 29.165 29.700 -0.811 0.000 0.763 522 E HN 0.586 nan 8.360 nan 0.000 0.478 523 F N 0.357 120.241 119.950 -0.110 0.000 2.639 523 F HA 0.276 4.802 4.527 -0.002 0.000 0.302 523 F C 0.571 176.358 175.800 -0.021 0.000 1.097 523 F CA -0.381 57.515 58.000 -0.174 0.000 1.294 523 F CB 0.266 38.978 39.000 -0.480 0.000 1.027 523 F HN -0.337 nan 8.300 nan 0.000 0.550 524 R N 2.063 122.618 120.500 0.092 0.000 2.480 524 R HA 0.204 4.543 4.340 -0.002 0.000 0.303 524 R C -0.397 175.951 176.300 0.080 0.000 0.985 524 R CA 0.283 56.429 56.100 0.077 0.000 1.051 524 R CB 0.171 30.500 30.300 0.047 0.000 0.935 524 R HN 0.263 nan 8.270 nan 0.000 0.410 525 L N 3.583 124.846 121.223 0.067 0.000 2.331 525 L HA 0.502 4.841 4.340 -0.002 0.000 0.275 525 L C 0.328 177.224 176.870 0.043 0.000 1.022 525 L CA -1.049 53.795 54.840 0.008 0.000 0.812 525 L CB 1.570 43.582 42.059 -0.078 0.000 1.257 525 L HN 0.321 nan 8.230 nan 0.000 0.435 526 R N 0.175 120.680 120.500 0.009 0.000 2.536 526 R HA 0.544 4.883 4.340 -0.002 0.000 0.279 526 R C 0.801 177.104 176.300 0.006 0.000 1.001 526 R CA 0.664 56.771 56.100 0.013 0.000 1.027 526 R CB 1.188 31.489 30.300 0.001 0.000 1.096 526 R HN 0.778 nan 8.270 nan 0.000 0.502 527 G N 1.905 110.705 108.800 -0.000 0.000 2.679 527 G HA2 -0.510 3.449 3.960 -0.002 0.000 0.373 527 G HA3 -0.510 3.449 3.960 -0.002 0.000 0.373 527 G C 0.979 175.884 174.900 0.008 0.000 1.114 527 G CA 1.415 46.513 45.100 -0.004 0.000 0.898 527 G HN 0.826 nan 8.290 nan 0.000 0.648 528 E N 0.361 120.567 120.200 0.010 0.000 2.268 528 E HA -0.083 4.265 4.350 -0.002 0.000 0.195 528 E C 2.356 178.974 176.600 0.030 0.000 0.995 528 E CA 1.608 58.021 56.400 0.021 0.000 0.836 528 E CB -0.282 29.432 29.700 0.024 0.000 0.763 528 E HN 0.770 nan 8.360 nan 0.000 0.491 529 Q N 0.246 120.053 119.800 0.013 0.000 2.119 529 Q HA -0.106 4.232 4.340 -0.002 0.000 0.201 529 Q C 2.289 178.316 176.000 0.045 0.000 0.972 529 Q CA 1.248 57.049 55.803 -0.004 0.000 0.847 529 Q CB -0.143 28.557 28.738 -0.064 0.000 0.903 529 Q HN 0.272 nan 8.270 nan 0.000 0.433 530 R N 1.282 121.823 120.500 0.068 0.000 2.075 530 R HA -0.138 4.201 4.340 -0.002 0.000 0.232 530 R C 2.081 178.484 176.300 0.171 0.000 1.126 530 R CA 1.386 57.579 56.100 0.154 0.000 0.963 530 R CB 0.068 30.450 30.300 0.137 0.000 0.858 530 R HN 0.002 nan 8.270 nan 0.000 0.435 531 K N -0.590 119.864 120.400 0.091 0.000 2.057 531 K HA -0.081 4.237 4.320 -0.002 0.000 0.206 531 K C 1.778 178.408 176.600 0.050 0.000 1.050 531 K CA 1.971 58.289 56.287 0.052 0.000 0.935 531 K CB 0.027 32.544 32.500 0.029 0.000 0.715 531 K HN 0.151 nan 8.250 nan 0.000 0.439 532 T N 0.835 115.439 114.554 0.084 0.000 2.708 532 T HA -0.158 4.191 4.350 -0.002 0.000 0.266 532 T C 1.365 176.145 174.700 0.134 0.000 1.037 532 T CA 1.304 63.472 62.100 0.114 0.000 1.146 532 T CB -0.413 68.527 68.868 0.120 0.000 0.865 532 T HN 0.238 nan 8.240 nan 0.000 0.435 533 F N 2.265 122.198 119.950 -0.029 0.000 2.063 533 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 533 F C 2.231 178.011 175.800 -0.033 0.000 1.109 533 F CA 0.948 58.921 58.000 -0.045 0.000 1.212 533 F CB -0.911 38.067 39.000 -0.036 0.000 0.973 533 F HN -0.054 nan 8.300 nan 0.000 0.480 534 V N 0.164 119.977 119.914 -0.168 0.000 2.358 534 V HA -0.278 3.841 4.120 -0.002 0.000 0.246 534 V C 2.403 178.361 176.094 -0.228 0.000 1.047 534 V CA 2.165 64.297 62.300 -0.278 0.000 1.035 534 V CB -0.757 30.985 31.823 -0.135 0.000 0.658 534 V HN 0.382 nan 8.190 nan 0.000 0.452 535 E N 0.008 120.097 120.200 -0.185 0.000 2.085 535 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 535 E C 2.187 178.598 176.600 -0.314 0.000 0.994 535 E CA 1.299 57.501 56.400 -0.330 0.000 0.801 535 E CB -0.154 29.297 29.700 -0.415 0.000 0.743 535 E HN 0.541 nan 8.360 nan 0.000 0.453 536 L N -0.078 121.126 121.223 -0.032 0.000 2.191 536 L HA -0.195 4.143 4.340 -0.002 0.000 0.212 536 L C 2.472 179.355 176.870 0.020 0.000 1.103 536 L CA 0.922 55.880 54.840 0.197 0.000 0.769 536 L CB -0.188 41.994 42.059 0.206 0.000 0.908 536 L HN 0.287 nan 8.230 nan 0.000 0.438 537 M N -1.109 118.410 119.600 -0.134 0.000 2.191 537 M HA -0.105 4.374 4.480 -0.002 0.000 0.262 537 M C 2.958 179.192 176.300 -0.109 0.000 1.083 537 M CA 1.706 56.910 55.300 -0.161 0.000 1.154 537 M CB -0.322 32.102 32.600 -0.293 0.000 1.344 537 M HN 0.179 nan 8.290 nan 0.000 0.431 538 R N 0.833 121.253 120.500 -0.133 0.000 2.090 538 R HA 0.026 4.364 4.340 -0.002 0.000 0.228 538 R C 1.885 178.151 176.300 -0.058 0.000 1.110 538 R CA 1.622 57.662 56.100 -0.099 0.000 0.973 538 R CB -1.005 29.224 30.300 -0.120 0.000 0.869 538 R HN 0.446 nan 8.270 nan 0.000 0.440 539 R N -1.308 119.147 120.500 -0.075 0.000 2.167 539 R HA 0.123 4.461 4.340 -0.002 0.000 0.201 539 R C 2.660 179.103 176.300 0.239 0.000 1.024 539 R CA 0.726 56.834 56.100 0.013 0.000 1.053 539 R CB 0.207 30.407 30.300 -0.167 0.000 0.987 539 R HN 0.469 nan 8.270 nan 0.000 0.493 540 G N 0.473 109.474 108.800 0.334 0.000 2.623 540 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.214 540 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.214 540 G C -0.110 174.853 174.900 0.105 0.000 1.138 540 G CA 0.248 45.612 45.100 0.440 0.000 0.794 540 G HN 0.218 nan 8.290 nan 0.000 0.535 541 D N -0.771 119.665 120.400 0.059 0.000 2.870 541 D HA -0.133 4.506 4.640 -0.002 0.000 0.228 541 D C 0.257 176.536 176.300 -0.034 0.000 1.147 541 D CA 0.612 54.619 54.000 0.012 0.000 0.757 541 D CB -1.523 39.306 40.800 0.050 0.000 1.091 541 D HN 0.313 nan 8.370 nan 0.000 0.429 542 L N -0.237 120.945 121.223 -0.067 0.000 2.334 542 L HA 0.460 4.799 4.340 -0.002 0.000 0.275 542 L C -1.770 175.065 176.870 -0.058 0.000 1.036 542 L CA -1.836 52.957 54.840 -0.078 0.000 0.807 542 L CB 0.895 42.895 42.059 -0.098 0.000 1.231 542 L HN -0.312 nan 8.230 nan 0.000 0.438 543 P HA -0.000 nan 4.420 nan 0.000 0.270 543 P C 0.867 178.175 177.300 0.013 0.000 1.227 543 P CA -0.384 62.709 63.100 -0.012 0.000 0.788 543 P CB 0.640 32.350 31.700 0.015 0.000 0.926 544 V N -0.181 119.745 119.914 0.020 0.000 2.343 544 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 544 V C 1.898 178.093 176.094 0.168 0.000 1.051 544 V CA 1.784 64.120 62.300 0.060 0.000 1.036 544 V CB -1.386 30.457 31.823 0.034 0.000 0.654 544 V HN 0.702 nan 8.190 nan 0.000 0.451 545 W N 0.371 121.648 121.300 -0.038 0.000 2.355 545 W HA -0.209 4.450 4.660 -0.002 0.000 0.309 545 W C 2.197 178.686 176.519 -0.049 0.000 1.206 545 W CA 1.857 59.168 57.345 -0.057 0.000 1.284 545 W CB -0.324 29.086 29.460 -0.083 0.000 1.145 545 W HN 0.196 nan 8.180 nan 0.000 0.502 546 L N 0.735 122.032 121.223 0.124 0.000 2.027 546 L HA -0.180 4.159 4.340 -0.002 0.000 0.206 546 L C 2.533 179.210 176.870 -0.322 0.000 1.074 546 L CA 2.636 57.397 54.840 -0.132 0.000 0.745 546 L CB -1.255 40.873 42.059 0.113 0.000 0.898 546 L HN -0.084 nan 8.230 nan 0.000 0.433 547 S N -1.365 114.271 115.700 -0.108 0.000 2.370 547 S HA -0.279 4.190 4.470 -0.002 0.000 0.226 547 S C 1.877 176.501 174.600 0.040 0.000 1.033 547 S CA 1.701 59.883 58.200 -0.029 0.000 1.011 547 S CB -0.778 62.420 63.200 -0.002 0.000 0.852 547 S HN 0.619 nan 8.310 nan 0.000 0.457 548 Y N 2.419 122.692 120.300 -0.046 0.000 2.181 548 Y HA -0.129 4.420 4.550 -0.002 0.000 0.288 548 Y C 2.156 177.683 175.900 -0.622 0.000 1.146 548 Y CA 1.469 59.348 58.100 -0.369 0.000 1.164 548 Y CB -0.125 38.047 38.460 -0.481 0.000 0.982 548 Y HN -0.024 nan 8.280 nan 0.000 0.515 549 K N -0.268 119.574 120.400 -0.930 0.000 2.097 549 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 549 K C 2.122 177.719 176.600 -1.671 0.000 1.050 549 K CA 1.398 56.809 56.287 -1.460 0.000 0.938 549 K CB -0.721 30.540 32.500 -2.064 0.000 0.718 549 K HN 0.311 nan 8.250 nan 0.000 0.442 550 V N 1.283 120.389 119.914 -1.346 0.000 2.283 550 V HA -0.182 3.936 4.120 -0.002 0.000 0.243 550 V C 2.478 178.232 176.094 -0.567 0.000 1.039 550 V CA 1.874 63.552 62.300 -1.038 0.000 1.016 550 V CB -0.817 30.452 31.823 -0.922 0.000 0.650 550 V HN 0.249 nan 8.190 nan 0.000 0.449 551 A N 1.014 123.571 122.820 -0.437 0.000 1.902 551 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 551 A C 2.471 179.830 177.584 -0.375 0.000 1.181 551 A CA 2.365 54.236 52.037 -0.276 0.000 0.623 551 A CB -0.789 18.137 19.000 -0.123 0.000 0.818 551 A HN 0.690 nan 8.150 nan 0.000 0.443 552 S N -0.515 114.799 115.700 -0.643 0.000 2.515 552 S HA 0.288 4.757 4.470 -0.002 0.000 0.231 552 S C 1.621 176.013 174.600 -0.347 0.000 0.987 552 S CA 0.818 58.666 58.200 -0.587 0.000 0.936 552 S CB -0.271 62.348 63.200 -0.969 0.000 0.766 552 S HN 0.843 nan 8.310 nan 0.000 0.528 553 A N 0.844 123.475 122.820 -0.315 0.000 2.238 553 A HA 0.577 4.896 4.320 -0.002 0.000 0.208 553 A C 1.719 179.284 177.584 -0.031 0.000 1.177 553 A CA 0.386 52.370 52.037 -0.090 0.000 0.804 553 A CB -1.099 17.957 19.000 0.094 0.000 0.823 553 A HN 1.450 nan 8.150 nan 0.000 0.482 554 G N -0.831 107.923 108.800 -0.077 0.000 2.143 554 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.249 554 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.249 554 G C 0.063 174.972 174.900 0.015 0.000 0.981 554 G CA 0.272 45.356 45.100 -0.026 0.000 0.665 554 G HN 0.469 nan 8.290 nan 0.000 0.528 555 I N 1.775 122.355 120.570 0.015 0.000 2.428 555 I HA 0.347 4.515 4.170 -0.002 0.000 0.289 555 I C 1.015 177.185 176.117 0.087 0.000 1.019 555 I CA -0.400 60.947 61.300 0.078 0.000 1.351 555 I CB 1.415 39.483 38.000 0.113 0.000 1.412 555 I HN 0.095 nan 8.210 nan 0.000 0.513 556 S N 3.946 119.718 115.700 0.119 0.000 2.603 556 S HA 0.028 4.497 4.470 -0.002 0.000 0.268 556 S C 0.720 175.444 174.600 0.206 0.000 1.317 556 S CA -0.443 57.843 58.200 0.144 0.000 1.012 556 S CB 0.622 63.892 63.200 0.118 0.000 0.926 556 S HN 0.612 nan 8.310 nan 0.000 0.539 557 Y N 1.790 122.164 120.300 0.123 0.000 2.207 557 Y HA -0.095 4.453 4.550 -0.002 0.000 0.287 557 Y C 1.675 177.666 175.900 0.152 0.000 1.156 557 Y CA 1.684 59.888 58.100 0.173 0.000 1.182 557 Y CB 0.090 38.635 38.460 0.141 0.000 0.979 557 Y HN 0.397 nan 8.280 nan 0.000 0.521 558 K N 0.337 120.693 120.400 -0.072 0.000 2.374 558 K HA 0.016 4.335 4.320 -0.002 0.000 0.196 558 K C -0.288 176.237 176.600 -0.124 0.000 1.023 558 K CA 0.265 56.428 56.287 -0.206 0.000 1.103 558 K CB -0.127 32.340 32.500 -0.056 0.000 0.848 558 K HN 0.261 nan 8.250 nan 0.000 0.528 559 D N 1.659 122.057 120.400 -0.004 0.000 2.352 559 D HA 0.047 4.686 4.640 -0.002 0.000 0.245 559 D C 0.421 176.781 176.300 0.100 0.000 1.224 559 D CA -0.012 54.025 54.000 0.060 0.000 0.879 559 D CB 0.605 41.482 40.800 0.129 0.000 1.057 559 D HN -0.201 nan 8.370 nan 0.000 0.491 560 R N 3.204 123.677 120.500 -0.045 0.000 2.466 560 R HA 0.087 4.425 4.340 -0.002 0.000 0.279 560 R C 1.218 177.401 176.300 -0.195 0.000 0.976 560 R CA -0.255 55.701 56.100 -0.239 0.000 1.081 560 R CB 0.252 30.328 30.300 -0.374 0.000 1.215 560 R HN 0.546 nan 8.270 nan 0.000 0.546 561 E N 0.829 121.067 120.200 0.063 0.000 2.130 561 E HA -0.194 4.155 4.350 -0.002 0.000 0.196 561 E C 1.579 178.235 176.600 0.093 0.000 0.998 561 E CA 1.225 57.726 56.400 0.169 0.000 0.806 561 E CB -0.013 29.786 29.700 0.165 0.000 0.738 561 E HN 0.503 nan 8.360 nan 0.000 0.459 562 W N -0.218 121.112 121.300 0.049 0.000 2.468 562 W HA -0.127 4.532 4.660 -0.002 0.000 0.262 562 W C 1.469 177.938 176.519 -0.083 0.000 1.241 562 W CA 0.311 57.666 57.345 0.016 0.000 1.232 562 W CB -1.361 28.214 29.460 0.192 0.000 1.124 562 W HN -0.005 nan 8.180 nan 0.000 0.597 563 C N 0.533 119.231 119.300 -1.004 0.000 2.472 563 C HA -0.039 4.419 4.460 -0.002 0.000 0.278 563 C C 1.780 176.113 174.990 -1.094 0.000 1.447 563 C CA 0.590 58.827 59.018 -1.302 0.000 1.773 563 C CB -1.891 24.744 27.740 -1.842 0.000 1.793 563 C HN 0.293 nan 8.230 nan 0.000 0.544 564 F N -0.718 119.133 119.950 -0.164 0.000 2.817 564 F HA 0.127 4.653 4.527 -0.002 0.000 0.333 564 F C 2.003 177.759 175.800 -0.072 0.000 1.085 564 F CA 0.432 58.361 58.000 -0.118 0.000 1.170 564 F CB -0.764 38.151 39.000 -0.142 0.000 1.066 564 F HN 0.088 nan 8.300 nan 0.000 0.564 565 T N -2.087 112.509 114.554 0.069 0.000 3.105 565 T HA 0.379 4.727 4.350 -0.002 0.000 0.253 565 T C 1.123 175.811 174.700 -0.020 0.000 1.047 565 T CA 0.094 62.216 62.100 0.035 0.000 0.944 565 T CB -0.366 68.525 68.868 0.040 0.000 1.016 565 T HN 0.112 nan 8.240 nan 0.000 0.544 566 G N 2.106 110.888 108.800 -0.028 0.000 2.614 566 G HA2 0.384 4.343 3.960 -0.002 0.000 0.239 566 G HA3 0.384 4.343 3.960 -0.002 0.000 0.239 566 G C 0.040 174.921 174.900 -0.031 0.000 1.240 566 G CA -0.726 44.343 45.100 -0.052 0.000 0.842 566 G HN 0.768 nan 8.290 nan 0.000 0.584 567 E N 0.574 120.753 120.200 -0.035 0.000 2.442 567 E HA 0.036 4.385 4.350 -0.002 0.000 0.260 567 E C 1.375 177.970 176.600 -0.009 0.000 1.148 567 E CA -0.475 55.914 56.400 -0.018 0.000 0.976 567 E CB 0.982 30.675 29.700 -0.013 0.000 0.967 567 E HN 0.501 nan 8.360 nan 0.000 0.454 568 R N 0.857 121.353 120.500 -0.007 0.000 2.119 568 R HA -0.216 4.122 4.340 -0.002 0.000 0.246 568 R C 1.466 177.761 176.300 -0.008 0.000 1.146 568 R CA 2.126 58.222 56.100 -0.007 0.000 0.962 568 R CB -0.274 30.023 30.300 -0.006 0.000 0.863 568 R HN 0.572 nan 8.270 nan 0.000 0.442 569 N N 0.568 119.266 118.700 -0.004 0.000 2.453 569 N HA -0.100 4.639 4.740 -0.002 0.000 0.183 569 N C 0.595 176.099 175.510 -0.009 0.000 1.041 569 N CA 0.855 53.903 53.050 -0.003 0.000 0.900 569 N CB -0.234 38.257 38.487 0.007 0.000 0.961 569 N HN 0.231 nan 8.380 nan 0.000 0.443 570 N N 0.378 119.076 118.700 -0.004 0.000 2.461 570 N HA -0.050 4.689 4.740 -0.002 0.000 0.188 570 N C 0.069 175.559 175.510 -0.033 0.000 1.134 570 N CA 0.072 53.121 53.050 -0.002 0.000 0.878 570 N CB -0.081 38.423 38.487 0.028 0.000 0.972 570 N HN 0.255 nan 8.380 nan 0.000 0.456 571 Q N 1.234 121.011 119.800 -0.037 0.000 2.247 571 Q HA 0.083 4.422 4.340 -0.002 0.000 0.288 571 Q C -0.501 175.443 176.000 -0.093 0.000 1.079 571 Q CA 0.466 56.242 55.803 -0.045 0.000 0.932 571 Q CB 0.047 28.766 28.738 -0.031 0.000 1.133 571 Q HN 0.256 nan 8.270 nan 0.000 0.377 572 I N 5.169 125.680 120.570 -0.099 0.000 2.416 572 I HA 0.098 4.266 4.170 -0.002 0.000 0.288 572 I C -0.490 175.577 176.117 -0.083 0.000 1.051 572 I CA -0.621 60.581 61.300 -0.163 0.000 1.375 572 I CB 0.549 38.469 38.000 -0.134 0.000 1.407 572 I HN 0.492 nan 8.210 nan 0.000 0.516 573 L N 6.760 127.927 121.223 -0.094 0.000 2.331 573 L HA 0.494 4.833 4.340 -0.002 0.000 0.275 573 L C -0.098 176.772 176.870 -0.001 0.000 1.022 573 L CA -0.432 54.388 54.840 -0.033 0.000 0.812 573 L CB 1.301 43.342 42.059 -0.030 0.000 1.257 573 L HN 0.554 nan 8.230 nan 0.000 0.435 574 E N 2.242 122.457 120.200 0.026 0.000 2.274 574 E HA 0.257 4.606 4.350 -0.002 0.000 0.269 574 E C -0.868 175.757 176.600 0.041 0.000 0.891 574 E CA -0.310 56.118 56.400 0.046 0.000 0.784 574 E CB 0.878 30.617 29.700 0.066 0.000 1.225 574 E HN 0.608 nan 8.360 nan 0.000 0.412 575 E N 3.672 123.895 120.200 0.039 0.000 2.476 575 E HA -0.276 4.072 4.350 -0.002 0.000 0.251 575 E C -0.412 176.204 176.600 0.026 0.000 1.130 575 E CA 0.884 57.304 56.400 0.032 0.000 0.736 575 E CB -1.407 28.313 29.700 0.033 0.000 1.298 575 E HN 0.853 nan 8.360 nan 0.000 0.400 576 N N -2.694 116.019 118.700 0.022 0.000 2.909 576 N HA -0.220 4.519 4.740 -0.002 0.000 0.242 576 N C 0.053 175.571 175.510 0.014 0.000 0.975 576 N CA 1.951 55.010 53.050 0.015 0.000 0.921 576 N CB -1.088 37.408 38.487 0.015 0.000 1.112 576 N HN 0.383 nan 8.380 nan 0.000 0.581 577 M N 0.858 120.470 119.600 0.019 0.000 2.508 577 M HA 0.245 4.724 4.480 -0.002 0.000 0.327 577 M C 0.211 176.521 176.300 0.017 0.000 1.160 577 M CA -0.398 54.915 55.300 0.020 0.000 0.980 577 M CB 1.870 34.489 32.600 0.032 0.000 1.693 577 M HN -0.089 nan 8.290 nan 0.000 0.452 578 E N 1.512 121.718 120.200 0.010 0.000 2.351 578 E HA 0.136 4.485 4.350 -0.002 0.000 0.266 578 E C -0.882 175.727 176.600 0.015 0.000 1.031 578 E CA -0.269 56.132 56.400 0.002 0.000 0.911 578 E CB 0.622 30.317 29.700 -0.009 0.000 0.986 578 E HN 0.337 nan 8.360 nan 0.000 0.446 579 V N 4.834 124.760 119.914 0.020 0.000 2.529 579 V HA -0.037 4.081 4.120 -0.002 0.000 0.292 579 V C 0.587 176.690 176.094 0.014 0.000 1.028 579 V CA 0.338 62.664 62.300 0.044 0.000 1.074 579 V CB 0.435 32.295 31.823 0.062 0.000 0.958 579 V HN 0.589 nan 8.190 nan 0.000 0.481 580 E N 3.947 124.151 120.200 0.007 0.000 2.204 580 E HA 0.545 4.893 4.350 -0.002 0.000 0.276 580 E C -0.964 175.579 176.600 -0.094 0.000 0.974 580 E CA -0.763 55.542 56.400 -0.158 0.000 0.815 580 E CB 2.753 32.220 29.700 -0.388 0.000 1.119 580 E HN 0.405 nan 8.360 nan 0.000 0.393 581 I N 1.555 122.012 120.570 -0.190 0.000 2.474 581 I HA 0.237 4.406 4.170 -0.002 0.000 0.294 581 I C -0.605 175.370 176.117 -0.236 0.000 1.005 581 I CA -0.406 60.883 61.300 -0.017 0.000 1.113 581 I CB 1.140 39.239 38.000 0.166 0.000 1.289 581 I HN 0.257 nan 8.210 nan 0.000 0.436 582 W N 5.908 127.185 121.300 -0.037 0.000 2.349 582 W HA 0.351 5.010 4.660 -0.002 0.000 0.309 582 W C 0.297 176.774 176.519 -0.071 0.000 1.083 582 W CA -0.624 56.681 57.345 -0.066 0.000 1.224 582 W CB 1.915 31.347 29.460 -0.047 0.000 1.256 582 W HN 0.456 nan 8.180 nan 0.000 0.461 583 T N -0.203 114.364 114.554 0.022 0.000 2.847 583 T HA 0.273 4.622 4.350 -0.002 0.000 0.279 583 T C 1.413 176.117 174.700 0.008 0.000 0.984 583 T CA -0.459 61.626 62.100 -0.025 0.000 0.988 583 T CB 1.592 70.377 68.868 -0.138 0.000 1.040 583 T HN 0.421 nan 8.240 nan 0.000 0.528 584 R N 0.362 120.852 120.500 -0.016 0.000 2.154 584 R HA -0.141 4.198 4.340 -0.002 0.000 0.248 584 R C 1.695 177.989 176.300 -0.010 0.000 1.155 584 R CA 2.006 58.098 56.100 -0.013 0.000 0.979 584 R CB -0.183 30.098 30.300 -0.031 0.000 0.869 584 R HN 0.766 nan 8.270 nan 0.000 0.452 585 E N -1.366 118.819 120.200 -0.024 0.000 2.476 585 E HA 0.116 4.465 4.350 -0.002 0.000 0.196 585 E C 0.492 177.083 176.600 -0.015 0.000 1.029 585 E CA 0.273 56.659 56.400 -0.024 0.000 0.896 585 E CB 1.107 30.783 29.700 -0.040 0.000 1.012 585 E HN 0.483 nan 8.360 nan 0.000 0.475 586 G N 2.067 110.872 108.800 0.008 0.000 2.132 586 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.228 586 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.228 586 G C -0.124 174.781 174.900 0.008 0.000 1.000 586 G CA -0.115 45.017 45.100 0.054 0.000 0.693 586 G HN 0.263 nan 8.290 nan 0.000 0.515 587 E N 0.186 120.335 120.200 -0.085 0.000 2.331 587 E HA 0.363 4.712 4.350 -0.002 0.000 0.272 587 E C 0.156 176.560 176.600 -0.327 0.000 1.036 587 E CA -0.468 55.818 56.400 -0.190 0.000 0.864 587 E CB 0.758 30.312 29.700 -0.243 0.000 1.035 587 E HN 0.176 nan 8.360 nan 0.000 0.408 588 K N 3.975 124.120 120.400 -0.424 0.000 2.263 588 K HA 0.244 4.563 4.320 -0.002 0.000 0.272 588 K C -1.007 175.249 176.600 -0.572 0.000 1.033 588 K CA -0.230 55.619 56.287 -0.731 0.000 0.884 588 K CB 0.557 32.603 32.500 -0.757 0.000 1.107 588 K HN 0.367 nan 8.250 nan 0.000 0.460 589 K N 3.296 123.335 120.400 -0.601 0.000 2.469 589 K HA 0.304 4.623 4.320 -0.002 0.000 0.254 589 K C -0.964 175.489 176.600 -0.245 0.000 0.939 589 K CA -0.909 55.092 56.287 -0.477 0.000 0.812 589 K CB 2.407 34.394 32.500 -0.855 0.000 1.301 589 K HN 0.361 nan 8.250 nan 0.000 0.433 590 K N 1.669 122.006 120.400 -0.105 0.000 2.322 590 K HA 0.130 4.449 4.320 -0.002 0.000 0.283 590 K C -0.248 176.438 176.600 0.144 0.000 1.042 590 K CA -0.653 55.628 56.287 -0.010 0.000 0.958 590 K CB 0.469 32.952 32.500 -0.029 0.000 0.984 590 K HN 0.227 nan 8.250 nan 0.000 0.473 591 L N 4.311 125.588 121.223 0.090 0.000 2.600 591 L HA 0.020 4.359 4.340 -0.002 0.000 0.278 591 L C -0.086 176.787 176.870 0.005 0.000 1.139 591 L CA 1.092 55.950 54.840 0.030 0.000 0.933 591 L CB -0.463 41.608 42.059 0.021 0.000 1.266 591 L HN 0.533 nan 8.230 nan 0.000 0.471 592 R N 6.443 126.930 120.500 -0.023 0.000 2.818 592 R HA 0.369 4.708 4.340 -0.002 0.000 0.258 592 R C -2.729 173.560 176.300 -0.018 0.000 1.797 592 R CA -1.377 54.720 56.100 -0.005 0.000 1.532 592 R CB 0.993 31.303 30.300 0.016 0.000 1.413 592 R HN 0.378 nan 8.270 nan 0.000 0.622 593 P HA 0.036 nan 4.420 nan 0.000 0.274 593 P C -0.181 177.211 177.300 0.153 0.000 1.231 593 P CA -0.236 62.945 63.100 0.134 0.000 0.790 593 P CB 1.293 33.231 31.700 0.397 0.000 0.951 594 K N 1.478 121.953 120.400 0.124 0.000 2.148 594 K HA -0.041 4.278 4.320 -0.002 0.000 0.204 594 K C 0.001 176.342 176.600 -0.432 0.000 1.050 594 K CA 1.135 57.224 56.287 -0.331 0.000 0.942 594 K CB 0.157 32.155 32.500 -0.838 0.000 0.724 594 K HN 0.543 nan 8.250 nan 0.000 0.446 595 W N 1.245 122.752 121.300 0.346 0.000 2.656 595 W HA 0.356 5.015 4.660 -0.002 0.000 0.327 595 W C -0.849 175.936 176.519 0.443 0.000 1.041 595 W CA -0.833 56.713 57.345 0.335 0.000 1.229 595 W CB 0.712 30.246 29.460 0.122 0.000 1.397 595 W HN -0.144 nan 8.180 nan 0.000 0.479 596 L N 3.462 125.054 121.223 0.615 0.000 2.272 596 L HA 0.292 4.631 4.340 -0.002 0.000 0.289 596 L C -0.050 177.037 176.870 0.361 0.000 1.032 596 L CA 0.036 55.158 54.840 0.471 0.000 0.810 596 L CB 0.985 43.251 42.059 0.346 0.000 1.205 596 L HN 0.251 nan 8.230 nan 0.000 0.422 597 D N 2.419 122.971 120.400 0.253 0.000 2.473 597 D HA 0.307 4.946 4.640 -0.002 0.000 0.253 597 D C 0.600 176.656 176.300 -0.407 0.000 1.233 597 D CA -0.355 53.620 54.000 -0.043 0.000 0.908 597 D CB 2.264 43.122 40.800 0.098 0.000 1.170 597 D HN 0.558 nan 8.370 nan 0.000 0.558 598 A N 4.301 126.759 122.820 -0.604 0.000 2.076 598 A HA -0.192 4.126 4.320 -0.002 0.000 0.220 598 A C 1.942 179.046 177.584 -0.800 0.000 1.160 598 A CA 1.143 52.502 52.037 -1.130 0.000 0.653 598 A CB -0.169 18.483 19.000 -0.581 0.000 0.801 598 A HN 0.625 nan 8.150 nan 0.000 0.455 599 R N -0.500 119.722 120.500 -0.463 0.000 2.152 599 R HA -0.097 4.242 4.340 -0.002 0.000 0.232 599 R C 1.778 177.914 176.300 -0.274 0.000 1.117 599 R CA 1.514 57.436 56.100 -0.297 0.000 0.981 599 R CB -0.505 29.676 30.300 -0.198 0.000 0.870 599 R HN 0.614 nan 8.270 nan 0.000 0.451 600 V N -1.698 117.997 119.914 -0.364 0.000 3.623 600 V HA 0.036 4.155 4.120 -0.002 0.000 0.271 600 V C 0.998 176.988 176.094 -0.172 0.000 1.248 600 V CA 0.598 62.693 62.300 -0.341 0.000 1.156 600 V CB -0.677 30.696 31.823 -0.750 0.000 0.870 600 V HN 0.456 nan 8.190 nan 0.000 0.453 601 Y N -2.287 117.941 120.300 -0.120 0.000 2.459 601 Y HA 0.763 5.312 4.550 -0.002 0.000 0.271 601 Y C 2.081 177.979 175.900 -0.002 0.000 1.063 601 Y CA 0.315 58.400 58.100 -0.024 0.000 1.216 601 Y CB -0.197 38.260 38.460 -0.004 0.000 1.335 601 Y HN 0.054 nan 8.280 nan 0.000 0.550 602 A N 1.305 124.069 122.820 -0.092 0.000 1.845 602 A HA -0.166 4.153 4.320 -0.002 0.000 0.215 602 A C 0.585 178.193 177.584 0.040 0.000 1.195 602 A CA 1.698 53.735 52.037 -0.001 0.000 0.616 602 A CB -0.942 17.983 19.000 -0.126 0.000 0.832 602 A HN 0.553 nan 8.150 nan 0.000 0.443 603 D N -0.782 119.620 120.400 0.004 0.000 2.351 603 D HA 0.254 4.893 4.640 -0.002 0.000 0.251 603 D C -1.385 174.947 176.300 0.055 0.000 1.137 603 D CA -1.751 52.263 54.000 0.023 0.000 0.879 603 D CB 1.048 41.851 40.800 0.005 0.000 1.181 603 D HN 0.027 nan 8.370 nan 0.000 0.448 604 P HA -0.189 nan 4.420 nan 0.000 0.218 604 P C 1.414 178.758 177.300 0.073 0.000 1.148 604 P CA 1.095 64.238 63.100 0.071 0.000 0.822 604 P CB 0.102 31.835 31.700 0.055 0.000 0.784 605 M N -0.379 119.254 119.600 0.056 0.000 2.132 605 M HA -0.033 4.446 4.480 -0.002 0.000 0.263 605 M C 2.326 178.670 176.300 0.073 0.000 1.065 605 M CA 1.629 56.963 55.300 0.058 0.000 1.122 605 M CB -1.888 30.736 32.600 0.041 0.000 1.365 605 M HN -0.076 nan 8.290 nan 0.000 0.411 606 A N 0.275 123.133 122.820 0.063 0.000 1.902 606 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 606 A C 2.217 179.879 177.584 0.130 0.000 1.181 606 A CA 1.373 53.451 52.037 0.067 0.000 0.623 606 A CB -0.915 18.093 19.000 0.014 0.000 0.818 606 A HN 0.414 nan 8.150 nan 0.000 0.443 607 L N -0.408 120.903 121.223 0.148 0.000 2.083 607 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 607 L C 2.093 179.099 176.870 0.226 0.000 1.083 607 L CA 2.010 56.987 54.840 0.229 0.000 0.752 607 L CB -0.469 41.715 42.059 0.208 0.000 0.899 607 L HN 0.158 nan 8.230 nan 0.000 0.433 608 K N -0.023 120.472 120.400 0.159 0.000 2.063 608 K HA -0.163 4.156 4.320 -0.002 0.000 0.208 608 K C 1.867 178.558 176.600 0.152 0.000 1.048 608 K CA 1.617 57.986 56.287 0.136 0.000 0.928 608 K CB -0.847 31.712 32.500 0.099 0.000 0.713 608 K HN 0.408 nan 8.250 nan 0.000 0.442 609 D N 0.163 120.662 120.400 0.166 0.000 2.117 609 D HA -0.141 4.497 4.640 -0.002 0.000 0.197 609 D C 1.729 178.188 176.300 0.265 0.000 0.987 609 D CA 0.715 54.825 54.000 0.184 0.000 0.829 609 D CB -0.304 40.592 40.800 0.158 0.000 0.961 609 D HN 0.090 nan 8.370 nan 0.000 0.460 610 F N 1.564 121.585 119.950 0.119 0.000 2.293 610 F HA -0.032 4.494 4.527 -0.002 0.000 0.300 610 F C 1.979 177.874 175.800 0.158 0.000 1.086 610 F CA 1.001 59.087 58.000 0.143 0.000 1.375 610 F CB 0.116 39.184 39.000 0.114 0.000 1.045 610 F HN -0.186 nan 8.300 nan 0.000 0.516 611 K N 0.016 120.485 120.400 0.115 0.000 2.103 611 K HA -0.122 4.197 4.320 -0.002 0.000 0.204 611 K C 1.948 178.561 176.600 0.021 0.000 1.052 611 K CA 1.480 57.782 56.287 0.024 0.000 0.945 611 K CB -0.140 32.422 32.500 0.103 0.000 0.722 611 K HN 0.292 nan 8.250 nan 0.000 0.443 612 E N 0.031 120.278 120.200 0.078 0.000 2.110 612 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 612 E C 1.706 178.336 176.600 0.050 0.000 0.988 612 E CA 0.991 57.434 56.400 0.073 0.000 0.804 612 E CB -0.102 29.661 29.700 0.105 0.000 0.745 612 E HN 0.196 nan 8.360 nan 0.000 0.458 613 F N 1.414 121.316 119.950 -0.080 0.000 2.075 613 F HA -0.190 4.336 4.527 -0.002 0.000 0.297 613 F C 2.228 177.864 175.800 -0.275 0.000 1.113 613 F CA 1.574 59.493 58.000 -0.136 0.000 1.218 613 F CB -0.364 38.590 39.000 -0.076 0.000 0.984 613 F HN -0.047 nan 8.300 nan 0.000 0.472 614 A N -0.943 121.657 122.820 -0.367 0.000 2.019 614 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 614 A C 2.290 179.776 177.584 -0.163 0.000 1.164 614 A CA 1.850 53.599 52.037 -0.479 0.000 0.644 614 A CB -1.109 17.526 19.000 -0.609 0.000 0.805 614 A HN 0.430 nan 8.150 nan 0.000 0.449 615 S N -1.758 113.879 115.700 -0.105 0.000 2.423 615 S HA 0.242 4.711 4.470 -0.002 0.000 0.231 615 S C 1.544 176.092 174.600 -0.087 0.000 1.014 615 S CA 1.171 59.353 58.200 -0.029 0.000 0.965 615 S CB -0.160 63.046 63.200 0.010 0.000 0.785 615 S HN 1.681 nan 8.310 nan 0.000 0.495 616 G N 1.075 109.758 108.800 -0.195 0.000 2.134 616 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.209 616 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.209 616 G C 0.534 175.353 174.900 -0.135 0.000 0.993 616 G CA -0.010 44.961 45.100 -0.214 0.000 0.669 616 G HN 0.458 nan 8.290 nan 0.000 0.519 617 R N -0.345 120.101 120.500 -0.090 0.000 2.388 617 R HA 0.269 4.607 4.340 -0.002 0.000 0.247 617 R C 0.914 177.228 176.300 0.022 0.000 0.931 617 R CA 0.330 56.419 56.100 -0.019 0.000 1.082 617 R CB 0.372 30.677 30.300 0.008 0.000 1.135 617 R HN 0.336 nan 8.270 nan 0.000 0.525 618 K N 0.000 120.404 120.400 0.006 0.000 2.780 618 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 618 K CA 0.000 56.370 56.287 0.138 0.000 0.838 618 K CB 0.000 32.680 32.500 0.300 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543