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 2jlz_1_A DATA FIRST_RESID 168 DATA SEQUENCE GSAMGEPDYE VDEDIFRKKR LTIMDLHPGA GKTKRILPSI VREALKRRLR DATA SEQUENCE TLILAPTRVV AAEMEEALRG LPIRYQTPAV KSDHTGREIV DLMCHATFTT DATA SEQUENCE RLLSSTRVPN YNLIVMDEAH FTDPCSVAAR GYISTRVEMG EAAAIFMTAT DATA SEQUENCE PPGSIDPFPQ SNSPIEDIER EIPERSWNTG FDWITDYQGK TVWFVPSIKA DATA SEQUENCE GNDIANCLRK SGKRVIQLSR KTFDTEYPKT KLTDWDFVVT TDISEMGANF DATA SEQUENCE RAGRVIDPRR CLKPVILTDG PERVILAGPI PVTPASAAQR RGRIGRNPAQ DATA SEQUENCE EDDQYVFSGD PLKNDEDHAH WTEAKMLLDN IYTPEGIIPT LFGPEREKTQ DATA SEQUENCE AIDGEFRLRG EQRKTFVELM RRGDLPVWLS YKVASAGISY KDREWCFTGE DATA SEQUENCE RNNQILEENM EVEIWTREGE KKKLRPKWLD ARVYADPMAL KDFKEFASGR DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 168 G HA2 0.000 nan 3.960 nan 0.000 0.244 168 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 168 G C 0.000 174.936 174.900 0.061 0.000 0.946 168 G CA 0.000 45.136 45.100 0.060 0.000 0.502 169 S N -0.722 115.005 115.700 0.046 0.000 2.627 169 S HA 1.010 5.468 4.470 -0.019 0.000 0.283 169 S C -0.206 174.411 174.600 0.029 0.000 1.127 169 S CA 0.147 58.372 58.200 0.042 0.000 0.863 169 S CB 2.088 65.318 63.200 0.049 0.000 1.121 169 S HN 2.507 nan 8.310 nan 0.000 0.479 170 A N 1.477 124.313 122.820 0.026 0.000 2.567 170 A HA 0.794 5.102 4.320 -0.019 0.000 0.289 170 A C 0.155 177.752 177.584 0.022 0.000 1.177 170 A CA -0.685 51.364 52.037 0.021 0.000 0.694 170 A CB 0.564 19.573 19.000 0.014 0.000 1.292 170 A HN 1.431 nan 8.150 nan 0.000 0.425 171 M N -0.600 119.012 119.600 0.020 0.000 2.612 171 M HA -0.215 4.253 4.480 -0.019 0.000 0.194 171 M C 1.154 177.467 176.300 0.022 0.000 0.530 171 M CA 1.537 56.849 55.300 0.020 0.000 0.548 171 M CB -2.281 30.329 32.600 0.018 0.000 2.013 171 M HN 2.541 nan 8.290 nan 0.000 0.711 172 G N 0.258 109.072 108.800 0.024 0.000 2.187 172 G HA2 -0.276 3.672 3.960 -0.019 0.000 0.261 172 G HA3 -0.276 3.672 3.960 -0.019 0.000 0.261 172 G C 0.071 174.987 174.900 0.027 0.000 1.000 172 G CA 1.036 46.151 45.100 0.024 0.000 0.718 172 G HN 0.637 nan 8.290 nan 0.000 0.519 173 E N 0.630 120.848 120.200 0.030 0.000 2.313 173 E HA 0.384 4.722 4.350 -0.019 0.000 0.272 173 E C -2.150 174.475 176.600 0.041 0.000 1.038 173 E CA -2.001 54.420 56.400 0.035 0.000 0.863 173 E CB 0.847 30.568 29.700 0.036 0.000 1.060 173 E HN 0.122 nan 8.360 nan 0.000 0.402 174 P HA -0.116 nan 4.420 nan 0.000 0.266 174 P C -0.603 176.737 177.300 0.066 0.000 1.193 174 P CA 0.238 63.367 63.100 0.049 0.000 0.770 174 P CB 0.454 32.183 31.700 0.048 0.000 0.836 175 D N 0.868 121.308 120.400 0.067 0.000 2.345 175 D HA -0.048 4.581 4.640 -0.019 0.000 0.247 175 D C 0.812 177.186 176.300 0.125 0.000 1.108 175 D CA -0.038 54.019 54.000 0.095 0.000 0.894 175 D CB 0.439 41.285 40.800 0.076 0.000 1.203 175 D HN 0.393 nan 8.370 nan 0.000 0.430 176 Y N 2.984 123.298 120.300 0.023 0.000 2.274 176 Y HA -0.139 4.400 4.550 -0.019 0.000 0.290 176 Y C 0.606 176.523 175.900 0.029 0.000 1.145 176 Y CA 1.095 59.209 58.100 0.023 0.000 1.203 176 Y CB 0.245 38.716 38.460 0.017 0.000 0.984 176 Y HN 0.358 nan 8.280 nan 0.000 0.533 177 E N 0.466 120.702 120.200 0.059 0.000 2.197 177 E HA 0.492 4.830 4.350 -0.019 0.000 0.281 177 E C -1.551 175.054 176.600 0.009 0.000 0.995 177 E CA -0.481 55.911 56.400 -0.013 0.000 0.808 177 E CB 1.256 31.011 29.700 0.091 0.000 1.093 177 E HN 0.004 nan 8.360 nan 0.000 0.394 178 V N 4.069 123.988 119.914 0.008 0.000 2.638 178 V HA 0.260 4.368 4.120 -0.019 0.000 0.306 178 V C -0.639 175.519 176.094 0.106 0.000 1.052 178 V CA -1.200 61.148 62.300 0.080 0.000 0.885 178 V CB 2.019 33.947 31.823 0.176 0.000 0.999 178 V HN 0.686 nan 8.190 nan 0.000 0.424 179 D N 3.122 123.560 120.400 0.064 0.000 2.493 179 D HA 0.017 4.646 4.640 -0.019 0.000 0.240 179 D C 1.276 177.656 176.300 0.134 0.000 1.142 179 D CA 0.244 54.274 54.000 0.050 0.000 0.872 179 D CB 1.357 42.147 40.800 -0.016 0.000 1.173 179 D HN 0.897 nan 8.370 nan 0.000 0.467 180 E N 1.569 121.862 120.200 0.155 0.000 2.208 180 E HA -0.192 4.147 4.350 -0.019 0.000 0.193 180 E C 0.969 177.694 176.600 0.207 0.000 0.988 180 E CA 0.627 57.189 56.400 0.270 0.000 0.828 180 E CB 0.004 29.786 29.700 0.137 0.000 0.763 180 E HN 0.389 nan 8.360 nan 0.000 0.478 181 D N 2.678 123.112 120.400 0.058 0.000 2.264 181 D HA -0.206 4.423 4.640 -0.019 0.000 0.208 181 D C 2.121 178.374 176.300 -0.079 0.000 0.966 181 D CA 1.177 55.178 54.000 0.002 0.000 0.864 181 D CB -0.561 40.231 40.800 -0.014 0.000 0.933 181 D HN 0.637 nan 8.370 nan 0.000 0.499 182 I N -3.352 117.086 120.570 -0.221 0.000 2.756 182 I HA -0.038 4.120 4.170 -0.019 0.000 0.262 182 I C 1.082 176.906 176.117 -0.488 0.000 1.225 182 I CA 0.615 61.669 61.300 -0.411 0.000 1.472 182 I CB -0.624 37.043 38.000 -0.556 0.000 1.094 182 I HN -0.256 nan 8.210 nan 0.000 0.454 183 F N 1.238 121.169 119.950 -0.032 0.000 2.727 183 F HA 0.321 4.837 4.527 -0.019 0.000 0.302 183 F C 1.122 176.906 175.800 -0.027 0.000 1.097 183 F CA -0.452 57.530 58.000 -0.029 0.000 1.330 183 F CB -0.266 38.718 39.000 -0.027 0.000 1.084 183 F HN -0.147 nan 8.300 nan 0.000 0.578 184 R N 1.708 122.259 120.500 0.085 0.000 2.370 184 R HA 0.118 4.447 4.340 -0.019 0.000 0.309 184 R C 0.163 176.472 176.300 0.016 0.000 1.059 184 R CA -0.045 56.084 56.100 0.047 0.000 0.981 184 R CB 0.189 30.502 30.300 0.022 0.000 0.972 184 R HN 0.051 nan 8.270 nan 0.000 0.437 185 K N 3.201 123.615 120.400 0.023 0.000 2.524 185 K HA -0.148 4.161 4.320 -0.019 0.000 0.279 185 K C 0.254 176.847 176.600 -0.010 0.000 0.993 185 K CA 0.896 57.186 56.287 0.006 0.000 1.030 185 K CB 0.267 32.774 32.500 0.012 0.000 0.891 185 K HN 0.507 nan 8.250 nan 0.000 0.488 186 K N -0.170 120.215 120.400 -0.025 0.000 3.533 186 K HA -0.191 4.117 4.320 -0.019 0.000 0.289 186 K C -0.357 176.216 176.600 -0.046 0.000 1.317 186 K CA 0.804 57.071 56.287 -0.032 0.000 0.967 186 K CB -0.707 31.780 32.500 -0.021 0.000 1.323 186 K HN 0.477 nan 8.250 nan 0.000 0.477 187 R N 1.677 122.142 120.500 -0.058 0.000 2.295 187 R HA 0.505 4.833 4.340 -0.019 0.000 0.324 187 R C -1.285 174.939 176.300 -0.127 0.000 0.968 187 R CA -0.517 55.536 56.100 -0.079 0.000 0.837 187 R CB 0.951 31.208 30.300 -0.072 0.000 1.133 187 R HN 0.194 nan 8.270 nan 0.000 0.450 188 L N 3.920 125.052 121.223 -0.150 0.000 2.287 188 L HA 0.507 4.836 4.340 -0.019 0.000 0.287 188 L C -0.864 175.886 176.870 -0.201 0.000 1.022 188 L CA -0.230 54.459 54.840 -0.251 0.000 0.814 188 L CB 1.804 43.676 42.059 -0.311 0.000 1.217 188 L HN 0.701 nan 8.230 nan 0.000 0.420 189 T N 5.806 120.231 114.554 -0.214 0.000 2.767 189 T HA 0.478 4.817 4.350 -0.019 0.000 0.284 189 T C -0.171 174.469 174.700 -0.098 0.000 0.973 189 T CA -0.203 61.815 62.100 -0.136 0.000 0.996 189 T CB 0.925 69.709 68.868 -0.140 0.000 0.927 189 T HN 0.275 nan 8.240 nan 0.000 0.456 190 I N 3.662 124.218 120.570 -0.023 0.000 2.297 190 I HA 0.277 4.436 4.170 -0.019 0.000 0.291 190 I C 0.409 176.550 176.117 0.041 0.000 1.033 190 I CA 0.040 61.376 61.300 0.060 0.000 1.253 190 I CB 0.767 38.843 38.000 0.125 0.000 1.396 190 I HN 0.475 nan 8.210 nan 0.000 0.476 191 M N 5.664 125.290 119.600 0.045 0.000 2.365 191 M HA 0.157 4.626 4.480 -0.019 0.000 0.350 191 M C -0.409 175.912 176.300 0.034 0.000 1.274 191 M CA -0.295 55.017 55.300 0.021 0.000 1.252 191 M CB 0.145 32.745 32.600 0.000 0.000 1.297 191 M HN 0.419 nan 8.290 nan 0.000 0.438 192 D N 5.296 125.715 120.400 0.033 0.000 2.557 192 D HA 0.383 5.011 4.640 -0.019 0.000 0.236 192 D C -1.251 175.061 176.300 0.020 0.000 1.154 192 D CA -0.048 53.974 54.000 0.037 0.000 0.985 192 D CB 0.090 40.919 40.800 0.047 0.000 1.010 192 D HN 0.448 nan 8.370 nan 0.000 0.516 193 L N 3.164 124.385 121.223 -0.004 0.000 2.346 193 L HA 0.379 4.707 4.340 -0.019 0.000 0.276 193 L C 0.860 177.690 176.870 -0.066 0.000 1.006 193 L CA -1.354 53.461 54.840 -0.042 0.000 0.817 193 L CB 1.650 43.653 42.059 -0.094 0.000 1.272 193 L HN 0.373 nan 8.230 nan 0.000 0.421 194 H N 1.190 120.258 119.070 -0.004 0.000 2.913 194 H HA 0.122 4.666 4.556 -0.020 0.000 0.365 194 H C -2.546 172.776 175.328 -0.009 0.000 1.155 194 H CA -1.704 54.336 56.048 -0.012 0.000 1.417 194 H CB -0.026 29.730 29.762 -0.009 0.000 1.386 194 H HN 0.274 nan 8.280 nan 0.000 0.614 195 P HA 0.000 nan 4.420 nan 0.000 0.261 195 P C 0.928 178.288 177.300 0.100 0.000 1.183 195 P CA 2.035 65.179 63.100 0.074 0.000 0.761 195 P CB 0.222 31.968 31.700 0.078 0.000 0.785 196 G N 3.014 111.818 108.800 0.007 0.000 2.179 196 G HA2 -0.317 3.632 3.960 -0.019 0.000 0.260 196 G HA3 -0.317 3.632 3.960 -0.019 0.000 0.260 196 G C 1.122 175.984 174.900 -0.062 0.000 0.977 196 G CA 0.317 45.426 45.100 0.015 0.000 0.641 196 G HN 0.666 nan 8.290 nan 0.000 0.533 197 A N -0.283 122.380 122.820 -0.261 0.000 2.015 197 A HA 0.476 4.785 4.320 -0.019 0.000 0.219 197 A C 2.592 180.095 177.584 -0.135 0.000 1.163 197 A CA 2.401 54.238 52.037 -0.334 0.000 0.646 197 A CB -0.373 18.286 19.000 -0.568 0.000 0.806 197 A HN 2.518 nan 8.150 nan 0.000 0.448 198 G N -1.365 107.381 108.800 -0.089 0.000 2.147 198 G HA2 -0.160 3.788 3.960 -0.019 0.000 0.128 198 G HA3 -0.160 3.788 3.960 -0.019 0.000 0.128 198 G C 0.687 175.566 174.900 -0.035 0.000 1.026 198 G CA 0.450 45.525 45.100 -0.042 0.000 0.693 198 G HN 0.422 nan 8.290 nan 0.000 0.499 199 K N -0.278 120.094 120.400 -0.046 0.000 2.020 199 K HA -0.104 4.205 4.320 -0.019 0.000 0.212 199 K C 2.442 179.032 176.600 -0.016 0.000 1.050 199 K CA 2.066 58.334 56.287 -0.031 0.000 0.929 199 K CB -0.240 32.241 32.500 -0.031 0.000 0.714 199 K HN 0.341 nan 8.250 nan 0.000 0.443 200 T N 0.933 115.479 114.554 -0.013 0.000 2.894 200 T HA 0.009 4.347 4.350 -0.019 0.000 0.258 200 T C 1.469 176.173 174.700 0.006 0.000 1.043 200 T CA 0.978 63.075 62.100 -0.005 0.000 1.141 200 T CB 0.119 68.982 68.868 -0.009 0.000 0.873 200 T HN 0.185 nan 8.240 nan 0.000 0.449 201 K N 0.012 120.417 120.400 0.007 0.000 2.358 201 K HA 0.331 4.640 4.320 -0.019 0.000 0.200 201 K C 1.968 178.579 176.600 0.019 0.000 1.030 201 K CA 0.012 56.309 56.287 0.017 0.000 1.097 201 K CB 0.747 33.258 32.500 0.019 0.000 0.862 201 K HN 0.070 nan 8.250 nan 0.000 0.534 202 R N 0.139 120.646 120.500 0.012 0.000 2.756 202 R HA 0.263 4.591 4.340 -0.019 0.000 0.170 202 R C 1.744 178.053 176.300 0.016 0.000 0.800 202 R CA 0.126 56.235 56.100 0.016 0.000 1.052 202 R CB 0.210 30.517 30.300 0.011 0.000 1.437 202 R HN -0.058 nan 8.270 nan 0.000 0.607 203 I N 1.417 121.990 120.570 0.006 0.000 2.233 203 I HA -0.189 3.970 4.170 -0.019 0.000 0.243 203 I C 2.130 178.253 176.117 0.010 0.000 1.093 203 I CA 0.662 61.965 61.300 0.004 0.000 1.380 203 I CB -0.169 37.824 38.000 -0.011 0.000 1.067 203 I HN 0.195 nan 8.210 nan 0.000 0.413 204 L N 2.481 123.708 121.223 0.006 0.000 1.997 204 L HA -0.160 4.169 4.340 -0.019 0.000 0.216 204 L C -0.499 176.385 176.870 0.023 0.000 1.074 204 L CA 2.525 57.371 54.840 0.009 0.000 0.763 204 L CB -1.786 40.276 42.059 0.005 0.000 0.890 204 L HN 0.098 nan 8.230 nan 0.000 0.434 205 P HA -0.129 nan 4.420 nan 0.000 0.216 205 P C 1.759 179.083 177.300 0.040 0.000 1.150 205 P CA 1.815 64.936 63.100 0.035 0.000 0.837 205 P CB -0.128 31.594 31.700 0.037 0.000 0.786 206 S N 0.025 115.751 115.700 0.043 0.000 2.359 206 S HA -0.129 4.330 4.470 -0.019 0.000 0.224 206 S C 2.035 176.686 174.600 0.085 0.000 1.035 206 S CA 1.195 59.427 58.200 0.053 0.000 1.018 206 S CB -1.050 62.179 63.200 0.050 0.000 0.876 206 S HN 0.138 nan 8.310 nan 0.000 0.448 207 I N 1.028 121.657 120.570 0.097 0.000 2.179 207 I HA -0.143 4.015 4.170 -0.019 0.000 0.242 207 I C 2.189 178.411 176.117 0.175 0.000 1.088 207 I CA 0.872 62.280 61.300 0.179 0.000 1.357 207 I CB -0.487 37.559 38.000 0.076 0.000 1.051 207 I HN 0.139 nan 8.210 nan 0.000 0.409 208 V N 0.769 120.733 119.914 0.084 0.000 2.295 208 V HA -0.268 3.841 4.120 -0.019 0.000 0.246 208 V C 2.573 178.682 176.094 0.025 0.000 1.049 208 V CA 1.839 64.167 62.300 0.046 0.000 1.024 208 V CB -0.764 31.068 31.823 0.016 0.000 0.648 208 V HN 0.354 nan 8.190 nan 0.000 0.447 209 R N -0.145 120.369 120.500 0.022 0.000 2.091 209 R HA -0.224 4.105 4.340 -0.019 0.000 0.238 209 R C 2.389 178.665 176.300 -0.040 0.000 1.136 209 R CA 1.872 57.971 56.100 -0.002 0.000 0.959 209 R CB -0.292 30.012 30.300 0.007 0.000 0.856 209 R HN 0.508 nan 8.270 nan 0.000 0.437 210 E N 0.665 120.840 120.200 -0.041 0.000 2.107 210 E HA -0.079 4.260 4.350 -0.019 0.000 0.191 210 E C 1.768 178.182 176.600 -0.310 0.000 0.982 210 E CA 1.378 57.680 56.400 -0.163 0.000 0.809 210 E CB -0.103 29.536 29.700 -0.101 0.000 0.756 210 E HN 0.315 nan 8.360 nan 0.000 0.459 211 A N 0.415 123.131 122.820 -0.174 0.000 1.933 211 A HA -0.129 4.179 4.320 -0.019 0.000 0.218 211 A C 2.248 179.765 177.584 -0.111 0.000 1.175 211 A CA 1.346 53.295 52.037 -0.146 0.000 0.628 211 A CB -0.692 18.346 19.000 0.063 0.000 0.814 211 A HN 0.345 nan 8.150 nan 0.000 0.444 212 L N -0.888 120.291 121.223 -0.074 0.000 2.056 212 L HA -0.181 4.147 4.340 -0.019 0.000 0.207 212 L C 2.532 179.357 176.870 -0.075 0.000 1.078 212 L CA 1.702 56.508 54.840 -0.056 0.000 0.749 212 L CB -0.337 41.703 42.059 -0.033 0.000 0.901 212 L HN 0.307 nan 8.230 nan 0.000 0.433 213 K N -0.257 120.081 120.400 -0.103 0.000 2.147 213 K HA -0.137 4.171 4.320 -0.019 0.000 0.205 213 K C 2.027 178.549 176.600 -0.130 0.000 1.049 213 K CA 1.109 57.331 56.287 -0.108 0.000 0.936 213 K CB -0.046 32.381 32.500 -0.122 0.000 0.722 213 K HN 0.200 nan 8.250 nan 0.000 0.446 214 R N 0.228 120.618 120.500 -0.184 0.000 2.310 214 R HA 0.145 4.474 4.340 -0.019 0.000 0.202 214 R C -0.205 176.029 176.300 -0.110 0.000 0.933 214 R CA -0.010 55.978 56.100 -0.186 0.000 1.054 214 R CB 0.330 30.437 30.300 -0.322 0.000 0.985 214 R HN 0.032 nan 8.270 nan 0.000 0.489 215 R N 0.257 120.708 120.500 -0.081 0.000 3.525 215 R HA -0.179 4.150 4.340 -0.019 0.000 0.276 215 R C -0.920 175.364 176.300 -0.026 0.000 1.116 215 R CA 0.667 56.741 56.100 -0.044 0.000 0.745 215 R CB -2.611 27.668 30.300 -0.034 0.000 1.185 215 R HN 0.267 nan 8.270 nan 0.000 0.454 216 L N 1.016 122.222 121.223 -0.027 0.000 2.290 216 L HA 0.302 4.631 4.340 -0.019 0.000 0.284 216 L C 1.161 178.059 176.870 0.046 0.000 1.078 216 L CA -0.737 54.111 54.840 0.013 0.000 0.815 216 L CB 0.829 42.904 42.059 0.027 0.000 1.162 216 L HN -0.128 nan 8.230 nan 0.000 0.435 217 R N 2.288 122.830 120.500 0.071 0.000 2.399 217 R HA 0.143 4.471 4.340 -0.019 0.000 0.324 217 R C -0.764 175.678 176.300 0.237 0.000 1.030 217 R CA 0.367 56.543 56.100 0.127 0.000 0.984 217 R CB -0.002 30.348 30.300 0.083 0.000 0.961 217 R HN 0.556 nan 8.270 nan 0.000 0.433 218 T N 5.262 119.933 114.554 0.195 0.000 2.856 218 T HA 0.461 4.799 4.350 -0.019 0.000 0.283 218 T C -1.241 173.355 174.700 -0.173 0.000 1.008 218 T CA -0.645 61.486 62.100 0.051 0.000 0.997 218 T CB 1.373 70.245 68.868 0.007 0.000 0.992 218 T HN 0.380 nan 8.240 nan 0.000 0.454 219 L N 3.790 124.717 121.223 -0.493 0.000 2.356 219 L HA 0.697 5.026 4.340 -0.019 0.000 0.277 219 L C -1.418 175.189 176.870 -0.438 0.000 0.996 219 L CA -0.582 53.795 54.840 -0.771 0.000 0.822 219 L CB 0.905 42.068 42.059 -1.493 0.000 1.256 219 L HN 0.635 nan 8.230 nan 0.000 0.413 220 I N 5.947 126.319 120.570 -0.331 0.000 2.404 220 I HA 0.418 4.577 4.170 -0.019 0.000 0.293 220 I C -0.883 175.122 176.117 -0.186 0.000 0.992 220 I CA -0.487 60.687 61.300 -0.211 0.000 1.149 220 I CB 1.608 39.520 38.000 -0.146 0.000 1.315 220 I HN 0.440 nan 8.210 nan 0.000 0.446 221 L N 6.189 127.334 121.223 -0.129 0.000 2.349 221 L HA 0.725 5.053 4.340 -0.019 0.000 0.278 221 L C -0.130 176.801 176.870 0.102 0.000 0.996 221 L CA -0.558 54.268 54.840 -0.023 0.000 0.825 221 L CB 1.776 43.779 42.059 -0.094 0.000 1.243 221 L HN 0.650 nan 8.230 nan 0.000 0.412 222 A N 5.153 127.991 122.820 0.030 0.000 2.317 222 A HA 0.714 5.023 4.320 -0.019 0.000 0.327 222 A C -1.882 175.401 177.584 -0.502 0.000 1.178 222 A CA -1.510 50.430 52.037 -0.162 0.000 0.817 222 A CB 0.928 19.837 19.000 -0.151 0.000 1.189 222 A HN 0.541 nan 8.150 nan 0.000 0.489 223 P HA -0.039 nan 4.420 nan 0.000 0.217 223 P C 0.643 177.524 177.300 -0.697 0.000 1.151 223 P CA 1.774 64.112 63.100 -1.270 0.000 0.828 223 P CB 0.020 30.762 31.700 -1.597 0.000 0.788 224 T N -4.812 109.409 114.554 -0.555 0.000 2.865 224 T HA 0.445 4.784 4.350 -0.019 0.000 0.294 224 T C 0.955 175.403 174.700 -0.421 0.000 1.119 224 T CA -0.905 60.939 62.100 -0.428 0.000 1.007 224 T CB 2.019 70.644 68.868 -0.405 0.000 1.225 224 T HN -0.209 nan 8.240 nan 0.000 0.515 225 R N -0.036 120.131 120.500 -0.554 0.000 2.189 225 R HA 0.035 4.363 4.340 -0.019 0.000 0.223 225 R C 2.123 178.007 176.300 -0.693 0.000 1.092 225 R CA 0.738 56.399 56.100 -0.733 0.000 0.989 225 R CB -0.640 28.885 30.300 -1.291 0.000 0.876 225 R HN 0.497 nan 8.270 nan 0.000 0.457 226 V N 0.243 119.786 119.914 -0.617 0.000 2.295 226 V HA -0.223 3.886 4.120 -0.019 0.000 0.246 226 V C 2.190 178.119 176.094 -0.275 0.000 1.049 226 V CA 1.659 63.692 62.300 -0.445 0.000 1.024 226 V CB -0.167 31.472 31.823 -0.306 0.000 0.648 226 V HN 0.126 nan 8.190 nan 0.000 0.447 227 V N 0.093 119.858 119.914 -0.248 0.000 2.453 227 V HA -0.184 3.925 4.120 -0.019 0.000 0.247 227 V C 2.669 178.695 176.094 -0.113 0.000 1.048 227 V CA 1.675 63.874 62.300 -0.169 0.000 1.049 227 V CB -1.078 30.621 31.823 -0.207 0.000 0.672 227 V HN 0.548 nan 8.190 nan 0.000 0.457 228 A N 0.340 123.077 122.820 -0.138 0.000 1.908 228 A HA -0.192 4.116 4.320 -0.019 0.000 0.218 228 A C 2.428 180.011 177.584 -0.001 0.000 1.181 228 A CA 2.309 54.315 52.037 -0.053 0.000 0.627 228 A CB -0.805 18.149 19.000 -0.077 0.000 0.818 228 A HN 0.577 nan 8.150 nan 0.000 0.445 229 A N -0.670 122.145 122.820 -0.007 0.000 1.930 229 A HA -0.119 4.190 4.320 -0.019 0.000 0.217 229 A C 1.933 179.572 177.584 0.092 0.000 1.175 229 A CA 1.624 53.709 52.037 0.079 0.000 0.627 229 A CB -0.378 18.739 19.000 0.194 0.000 0.815 229 A HN 0.470 nan 8.150 nan 0.000 0.443 230 E N -0.251 119.988 120.200 0.064 0.000 2.106 230 E HA -0.160 4.179 4.350 -0.019 0.000 0.192 230 E C 2.050 178.678 176.600 0.046 0.000 0.984 230 E CA 1.232 57.666 56.400 0.058 0.000 0.806 230 E CB -0.441 29.273 29.700 0.024 0.000 0.750 230 E HN 0.727 nan 8.360 nan 0.000 0.458 231 M N 0.564 120.190 119.600 0.044 0.000 2.086 231 M HA -0.148 4.321 4.480 -0.019 0.000 0.261 231 M C 2.323 178.694 176.300 0.119 0.000 1.067 231 M CA 1.272 56.615 55.300 0.072 0.000 1.116 231 M CB -0.214 32.433 32.600 0.078 0.000 1.348 231 M HN -0.028 nan 8.290 nan 0.000 0.407 232 E N 1.017 121.286 120.200 0.114 0.000 2.085 232 E HA -0.225 4.113 4.350 -0.019 0.000 0.194 232 E C 1.634 178.264 176.600 0.051 0.000 0.994 232 E CA 1.527 57.965 56.400 0.064 0.000 0.801 232 E CB -0.097 29.493 29.700 -0.183 0.000 0.743 232 E HN 0.555 nan 8.360 nan 0.000 0.453 233 E N -0.152 120.074 120.200 0.043 0.000 2.085 233 E HA -0.183 4.156 4.350 -0.019 0.000 0.194 233 E C 1.926 178.556 176.600 0.049 0.000 0.994 233 E CA 1.134 57.559 56.400 0.041 0.000 0.801 233 E CB -0.111 29.615 29.700 0.043 0.000 0.743 233 E HN 0.309 nan 8.360 nan 0.000 0.453 234 A N 0.416 123.270 122.820 0.057 0.000 2.067 234 A HA -0.009 4.300 4.320 -0.019 0.000 0.217 234 A C 1.906 179.529 177.584 0.065 0.000 1.156 234 A CA 0.652 52.721 52.037 0.053 0.000 0.683 234 A CB -0.022 19.005 19.000 0.045 0.000 0.808 234 A HN 0.114 nan 8.150 nan 0.000 0.455 235 L N -1.171 120.108 121.223 0.094 0.000 2.693 235 L HA 0.228 4.557 4.340 -0.019 0.000 0.235 235 L C 1.043 177.990 176.870 0.129 0.000 1.127 235 L CA -0.402 54.505 54.840 0.111 0.000 0.914 235 L CB 0.004 42.146 42.059 0.138 0.000 1.193 235 L HN 0.240 nan 8.230 nan 0.000 0.502 236 R N 1.035 121.600 120.500 0.108 0.000 2.537 236 R HA 0.171 4.500 4.340 -0.019 0.000 0.281 236 R C 1.196 177.544 176.300 0.081 0.000 0.988 236 R CA 1.349 57.505 56.100 0.093 0.000 1.077 236 R CB 0.195 30.527 30.300 0.054 0.000 0.932 236 R HN 0.317 nan 8.270 nan 0.000 0.409 237 G N 3.283 112.135 108.800 0.088 0.000 2.254 237 G HA2 -0.261 3.688 3.960 -0.019 0.000 0.225 237 G HA3 -0.261 3.688 3.960 -0.019 0.000 0.225 237 G C 0.048 174.989 174.900 0.068 0.000 1.003 237 G CA -0.108 45.033 45.100 0.068 0.000 0.622 237 G HN 0.497 nan 8.290 nan 0.000 0.507 238 L N 2.764 124.033 121.223 0.077 0.000 2.397 238 L HA 0.384 4.712 4.340 -0.019 0.000 0.271 238 L C -1.395 175.508 176.870 0.056 0.000 1.148 238 L CA -1.741 53.132 54.840 0.055 0.000 0.825 238 L CB 0.798 42.883 42.059 0.042 0.000 1.117 238 L HN -0.007 nan 8.230 nan 0.000 0.456 239 P HA 0.178 nan 4.420 nan 0.000 0.259 239 P C -0.727 176.567 177.300 -0.009 0.000 1.635 239 P CA 0.404 63.522 63.100 0.030 0.000 1.199 239 P CB -0.265 31.450 31.700 0.024 0.000 1.850 240 I N 2.613 123.160 120.570 -0.037 0.000 2.433 240 I HA 0.352 4.510 4.170 -0.019 0.000 0.292 240 I C 0.675 176.666 176.117 -0.210 0.000 1.001 240 I CA -1.262 59.912 61.300 -0.210 0.000 1.119 240 I CB 2.278 40.004 38.000 -0.457 0.000 1.289 240 I HN -0.019 nan 8.210 nan 0.000 0.438 241 R N 6.111 126.498 120.500 -0.188 0.000 2.248 241 R HA 0.248 4.576 4.340 -0.019 0.000 0.337 241 R C -1.695 174.486 176.300 -0.198 0.000 1.106 241 R CA -0.145 55.883 56.100 -0.120 0.000 0.959 241 R CB -0.235 30.017 30.300 -0.080 0.000 1.075 241 R HN 0.331 nan 8.270 nan 0.000 0.480 242 Y N 3.097 123.372 120.300 -0.040 0.000 2.393 242 Y HA 0.155 4.694 4.550 -0.018 0.000 0.338 242 Y C 0.503 176.366 175.900 -0.062 0.000 1.029 242 Y CA 0.085 58.163 58.100 -0.037 0.000 1.239 242 Y CB 1.471 39.927 38.460 -0.007 0.000 1.170 242 Y HN 0.478 nan 8.280 nan 0.000 0.515 243 Q N 2.618 122.457 119.800 0.066 0.000 2.715 243 Q HA 0.211 4.539 4.340 -0.019 0.000 0.399 243 Q C -0.349 175.674 176.000 0.038 0.000 1.017 243 Q CA -0.318 55.501 55.803 0.026 0.000 1.077 243 Q CB 0.991 29.730 28.738 0.001 0.000 1.350 243 Q HN 0.611 nan 8.270 nan 0.000 0.421 244 T N -0.989 113.601 114.554 0.059 0.000 2.993 244 T HA 0.326 4.664 4.350 -0.019 0.000 0.312 244 T C -2.188 172.528 174.700 0.027 0.000 1.115 244 T CA -1.866 60.250 62.100 0.026 0.000 1.027 244 T CB 1.436 70.312 68.868 0.013 0.000 1.116 244 T HN -0.032 nan 8.240 nan 0.000 0.464 245 P HA 0.086 nan 4.420 nan 0.000 0.230 245 P C 1.310 178.644 177.300 0.057 0.000 1.158 245 P CA 0.603 63.723 63.100 0.033 0.000 0.769 245 P CB -0.075 31.642 31.700 0.029 0.000 0.807 246 A N -0.058 122.787 122.820 0.041 0.000 1.972 246 A HA -0.007 4.301 4.320 -0.019 0.000 0.219 246 A C 1.245 178.874 177.584 0.075 0.000 1.169 246 A CA 1.160 53.274 52.037 0.127 0.000 0.635 246 A CB -0.704 18.305 19.000 0.015 0.000 0.810 246 A HN 0.152 nan 8.150 nan 0.000 0.446 247 V N -0.048 119.857 119.914 -0.013 0.000 2.495 247 V HA 0.457 4.566 4.120 -0.019 0.000 0.298 247 V C -0.665 175.389 176.094 -0.067 0.000 1.031 247 V CA -0.763 61.459 62.300 -0.130 0.000 0.871 247 V CB 1.692 33.248 31.823 -0.446 0.000 0.988 247 V HN 0.260 nan 8.190 nan 0.000 0.432 248 K N 2.703 123.068 120.400 -0.058 0.000 2.464 248 K HA 0.651 4.959 4.320 -0.019 0.000 0.252 248 K C -0.602 176.000 176.600 0.003 0.000 1.000 248 K CA 0.148 56.437 56.287 0.003 0.000 0.951 248 K CB 1.416 33.927 32.500 0.018 0.000 1.183 248 K HN 0.772 nan 8.250 nan 0.000 0.445 249 S N 2.335 118.073 115.700 0.063 0.000 2.570 249 S HA 0.431 4.890 4.470 -0.019 0.000 0.286 249 S C -1.212 173.489 174.600 0.169 0.000 1.099 249 S CA -0.874 57.386 58.200 0.100 0.000 0.913 249 S CB 0.803 64.088 63.200 0.141 0.000 1.085 249 S HN 0.512 nan 8.310 nan 0.000 0.480 250 D N 2.757 123.230 120.400 0.121 0.000 2.383 250 D HA 0.225 4.854 4.640 -0.019 0.000 0.252 250 D C -0.311 176.076 176.300 0.145 0.000 1.166 250 D CA 0.588 54.636 54.000 0.080 0.000 0.879 250 D CB 0.476 41.295 40.800 0.033 0.000 1.164 250 D HN 0.740 nan 8.370 nan 0.000 0.462 251 H N -2.329 116.779 119.070 0.063 0.000 2.529 251 H HA 0.346 4.891 4.556 -0.019 0.000 0.348 251 H C 0.958 176.310 175.328 0.040 0.000 1.079 251 H CA -0.852 55.231 56.048 0.058 0.000 1.198 251 H CB 1.245 31.045 29.762 0.064 0.000 1.521 251 H HN 0.151 nan 8.280 nan 0.000 0.514 252 T N -0.170 114.428 114.554 0.072 0.000 2.951 252 T HA 0.131 4.470 4.350 -0.019 0.000 0.268 252 T C 1.801 176.540 174.700 0.064 0.000 1.073 252 T CA 0.581 62.697 62.100 0.027 0.000 1.134 252 T CB -0.462 68.427 68.868 0.036 0.000 0.884 252 T HN 1.343 nan 8.240 nan 0.000 0.479 253 G N 1.301 110.200 108.800 0.166 0.000 2.175 253 G HA2 -0.257 3.692 3.960 -0.019 0.000 0.244 253 G HA3 -0.257 3.692 3.960 -0.019 0.000 0.244 253 G C 0.862 175.815 174.900 0.088 0.000 0.982 253 G CA 0.196 45.395 45.100 0.165 0.000 0.641 253 G HN 0.545 nan 8.290 nan 0.000 0.527 254 R N 0.404 120.945 120.500 0.069 0.000 2.397 254 R HA 0.370 4.698 4.340 -0.019 0.000 0.241 254 R C 0.552 176.875 176.300 0.038 0.000 0.914 254 R CA 0.021 56.147 56.100 0.043 0.000 1.071 254 R CB 0.284 30.602 30.300 0.031 0.000 1.116 254 R HN 0.494 nan 8.270 nan 0.000 0.524 255 E N 0.464 120.692 120.200 0.047 0.000 2.442 255 E HA -0.036 4.303 4.350 -0.019 0.000 0.262 255 E C 0.846 177.462 176.600 0.027 0.000 1.004 255 E CA 0.311 56.730 56.400 0.031 0.000 0.928 255 E CB 0.504 30.218 29.700 0.024 0.000 0.937 255 E HN 0.304 nan 8.360 nan 0.000 0.446 256 I N -1.153 119.429 120.570 0.021 0.000 4.018 256 I HA 0.224 4.382 4.170 -0.019 0.000 0.337 256 I C -0.408 175.738 176.117 0.048 0.000 1.327 256 I CA -0.312 61.009 61.300 0.036 0.000 1.100 256 I CB 0.649 38.664 38.000 0.025 0.000 1.025 256 I HN 0.023 nan 8.210 nan 0.000 0.396 257 V N 2.563 122.481 119.914 0.007 0.000 2.409 257 V HA 0.457 4.566 4.120 -0.019 0.000 0.291 257 V C -0.962 175.082 176.094 -0.083 0.000 1.020 257 V CA -0.463 61.815 62.300 -0.037 0.000 0.848 257 V CB 1.380 33.157 31.823 -0.076 0.000 0.990 257 V HN 0.134 nan 8.190 nan 0.000 0.430 258 D N 3.812 124.159 120.400 -0.089 0.000 2.198 258 D HA 0.694 5.322 4.640 -0.019 0.000 0.247 258 D C -0.704 175.459 176.300 -0.229 0.000 1.010 258 D CA -0.259 53.664 54.000 -0.129 0.000 0.880 258 D CB 2.885 43.679 40.800 -0.011 0.000 1.209 258 D HN 0.425 nan 8.370 nan 0.000 0.451 259 L N 2.329 123.412 121.223 -0.234 0.000 2.438 259 L HA 0.594 4.922 4.340 -0.019 0.000 0.270 259 L C -1.138 175.683 176.870 -0.081 0.000 0.972 259 L CA -0.406 54.315 54.840 -0.198 0.000 0.831 259 L CB 1.106 42.995 42.059 -0.282 0.000 1.273 259 L HN 0.516 nan 8.230 nan 0.000 0.405 260 M N 2.931 122.493 119.600 -0.063 0.000 2.773 260 M HA 0.500 4.969 4.480 -0.019 0.000 0.270 260 M C -1.504 174.796 176.300 -0.001 0.000 1.238 260 M CA -0.734 54.559 55.300 -0.012 0.000 0.832 260 M CB 1.702 34.307 32.600 0.008 0.000 1.672 260 M HN 0.428 nan 8.290 nan 0.000 0.480 261 C N 1.367 120.670 119.300 0.006 0.000 2.604 261 C HA 0.265 4.714 4.460 -0.019 0.000 0.396 261 C C 1.824 176.896 174.990 0.136 0.000 1.282 261 C CA -0.011 59.011 59.018 0.006 0.000 2.292 261 C CB -0.377 27.325 27.740 -0.063 0.000 2.633 261 C HN 0.949 nan 8.230 nan 0.000 0.620 262 H N 1.140 120.214 119.070 0.006 0.000 2.289 262 H HA -0.246 4.299 4.556 -0.019 0.000 0.294 262 H C 2.147 177.523 175.328 0.080 0.000 1.095 262 H CA 1.602 57.686 56.048 0.060 0.000 1.256 262 H CB -0.036 29.784 29.762 0.097 0.000 1.359 262 H HN 0.820 nan 8.280 nan 0.000 0.487 263 A N 0.493 123.424 122.820 0.184 0.000 1.972 263 A HA -0.155 4.153 4.320 -0.019 0.000 0.219 263 A C 2.440 180.050 177.584 0.044 0.000 1.169 263 A CA 1.838 53.919 52.037 0.073 0.000 0.635 263 A CB -0.719 18.300 19.000 0.031 0.000 0.810 263 A HN 0.378 nan 8.150 nan 0.000 0.446 264 T N -0.715 113.880 114.554 0.068 0.000 2.746 264 T HA -0.123 4.216 4.350 -0.019 0.000 0.267 264 T C 1.604 176.364 174.700 0.100 0.000 1.039 264 T CA 1.519 63.654 62.100 0.058 0.000 1.142 264 T CB -0.370 68.531 68.868 0.055 0.000 0.866 264 T HN 0.477 nan 8.240 nan 0.000 0.444 265 F N 2.272 122.206 119.950 -0.026 0.000 2.102 265 F HA -0.126 4.389 4.527 -0.019 0.000 0.298 265 F C 2.455 178.208 175.800 -0.078 0.000 1.105 265 F CA 1.290 59.263 58.000 -0.046 0.000 1.239 265 F CB -1.068 37.901 39.000 -0.052 0.000 0.991 265 F HN 0.064 nan 8.300 nan 0.000 0.474 266 T N -0.572 113.874 114.554 -0.181 0.000 2.746 266 T HA -0.177 4.161 4.350 -0.019 0.000 0.267 266 T C 1.923 176.486 174.700 -0.228 0.000 1.039 266 T CA 2.003 63.938 62.100 -0.274 0.000 1.142 266 T CB -0.664 68.131 68.868 -0.122 0.000 0.866 266 T HN 0.292 nan 8.240 nan 0.000 0.444 267 T N 1.989 116.458 114.554 -0.142 0.000 2.684 267 T HA -0.089 4.250 4.350 -0.019 0.000 0.267 267 T C 2.194 176.816 174.700 -0.130 0.000 1.036 267 T CA 0.899 62.926 62.100 -0.122 0.000 1.148 267 T CB -0.142 68.678 68.868 -0.079 0.000 0.863 267 T HN 0.279 nan 8.240 nan 0.000 0.436 268 R N 0.642 121.065 120.500 -0.129 0.000 2.096 268 R HA 0.035 4.363 4.340 -0.019 0.000 0.235 268 R C 2.495 178.677 176.300 -0.197 0.000 1.127 268 R CA 0.935 56.965 56.100 -0.116 0.000 0.968 268 R CB -0.813 29.467 30.300 -0.034 0.000 0.861 268 R HN 0.415 nan 8.270 nan 0.000 0.440 269 L N 0.534 121.535 121.223 -0.370 0.000 2.083 269 L HA -0.159 4.169 4.340 -0.019 0.000 0.209 269 L C 2.362 179.118 176.870 -0.189 0.000 1.083 269 L CA 1.082 55.677 54.840 -0.407 0.000 0.752 269 L CB -0.327 41.319 42.059 -0.687 0.000 0.899 269 L HN 0.158 nan 8.230 nan 0.000 0.433 270 L N -0.993 120.141 121.223 -0.147 0.000 2.395 270 L HA -0.035 4.294 4.340 -0.019 0.000 0.218 270 L C 1.749 178.598 176.870 -0.035 0.000 1.130 270 L CA 0.133 54.940 54.840 -0.055 0.000 0.826 270 L CB -0.153 41.861 42.059 -0.075 0.000 0.941 270 L HN 0.341 nan 8.230 nan 0.000 0.451 271 S N -2.620 113.042 115.700 -0.063 0.000 2.623 271 S HA 0.201 4.660 4.470 -0.019 0.000 0.287 271 S C 1.357 175.934 174.600 -0.038 0.000 1.123 271 S CA 0.092 58.263 58.200 -0.049 0.000 1.016 271 S CB 1.199 64.364 63.200 -0.059 0.000 1.233 271 S HN -0.002 nan 8.310 nan 0.000 0.512 272 S N 0.589 116.269 115.700 -0.034 0.000 2.452 272 S HA -0.084 4.374 4.470 -0.019 0.000 0.253 272 S C 0.249 174.832 174.600 -0.028 0.000 1.061 272 S CA 2.567 60.750 58.200 -0.028 0.000 1.273 272 S CB -1.290 61.896 63.200 -0.024 0.000 1.191 272 S HN 1.974 nan 8.310 nan 0.000 0.430 273 T N -1.189 113.350 114.554 -0.025 0.000 3.766 273 T HA 0.055 4.393 4.350 -0.019 0.000 0.185 273 T C -0.860 173.829 174.700 -0.019 0.000 0.532 273 T CA -0.543 61.545 62.100 -0.020 0.000 0.902 273 T CB -0.878 67.977 68.868 -0.022 0.000 1.387 273 T HN 0.365 nan 8.240 nan 0.000 0.509 274 R N 1.432 121.923 120.500 -0.014 0.000 2.480 274 R HA 0.453 4.781 4.340 -0.019 0.000 0.303 274 R C 0.521 176.817 176.300 -0.006 0.000 0.985 274 R CA -0.008 56.086 56.100 -0.010 0.000 1.051 274 R CB 0.343 30.636 30.300 -0.012 0.000 0.935 274 R HN 0.653 nan 8.270 nan 0.000 0.410 275 V N 7.468 127.385 119.914 0.005 0.000 2.614 275 V HA 0.188 4.296 4.120 -0.019 0.000 0.291 275 V C -1.694 174.369 176.094 -0.052 0.000 1.049 275 V CA -1.600 60.724 62.300 0.040 0.000 1.038 275 V CB 1.356 33.246 31.823 0.113 0.000 0.980 275 V HN 0.743 nan 8.190 nan 0.000 0.481 276 P HA 0.043 nan 4.420 nan 0.000 0.267 276 P C -0.274 176.739 177.300 -0.479 0.000 1.200 276 P CA 0.007 62.842 63.100 -0.441 0.000 0.772 276 P CB 0.167 31.416 31.700 -0.752 0.000 0.855 277 N N 1.951 120.499 118.700 -0.252 0.000 2.671 277 N HA 0.048 4.776 4.740 -0.019 0.000 0.274 277 N C -0.625 174.821 175.510 -0.106 0.000 1.188 277 N CA -0.373 52.618 53.050 -0.099 0.000 1.065 277 N CB -0.344 38.129 38.487 -0.025 0.000 1.415 277 N HN 0.333 nan 8.380 nan 0.000 0.511 278 Y N 1.508 121.862 120.300 0.090 0.000 2.526 278 Y HA -0.019 4.520 4.550 -0.019 0.000 0.330 278 Y C 1.376 177.300 175.900 0.040 0.000 1.156 278 Y CA -0.066 58.064 58.100 0.049 0.000 1.419 278 Y CB 0.527 39.003 38.460 0.027 0.000 1.250 278 Y HN 0.540 nan 8.280 nan 0.000 0.540 279 N N 1.619 120.428 118.700 0.182 0.000 2.376 279 N HA 0.036 4.764 4.740 -0.019 0.000 0.177 279 N C -0.824 174.751 175.510 0.108 0.000 1.024 279 N CA 0.281 53.399 53.050 0.114 0.000 0.893 279 N CB 0.328 38.866 38.487 0.086 0.000 0.980 279 N HN 0.350 nan 8.380 nan 0.000 0.439 280 L N 0.886 122.181 121.223 0.119 0.000 2.438 280 L HA 0.520 4.848 4.340 -0.019 0.000 0.270 280 L C -1.821 175.048 176.870 -0.002 0.000 0.972 280 L CA -0.507 54.376 54.840 0.071 0.000 0.831 280 L CB 1.593 43.724 42.059 0.120 0.000 1.273 280 L HN -0.085 nan 8.230 nan 0.000 0.405 281 I N 5.792 126.336 120.570 -0.042 0.000 2.418 281 I HA 0.451 4.609 4.170 -0.019 0.000 0.287 281 I C -0.894 175.176 176.117 -0.078 0.000 1.008 281 I CA -0.910 60.317 61.300 -0.122 0.000 1.104 281 I CB 1.995 39.937 38.000 -0.097 0.000 1.264 281 I HN 0.242 nan 8.210 nan 0.000 0.438 282 V N 6.946 126.794 119.914 -0.110 0.000 2.311 282 V HA 0.356 4.464 4.120 -0.019 0.000 0.275 282 V C 0.030 176.082 176.094 -0.070 0.000 1.022 282 V CA -0.445 61.821 62.300 -0.057 0.000 0.830 282 V CB 1.429 33.218 31.823 -0.057 0.000 1.012 282 V HN 0.729 nan 8.190 nan 0.000 0.452 283 M N 4.286 123.874 119.600 -0.020 0.000 2.061 283 M HA 0.439 4.908 4.480 -0.019 0.000 0.346 283 M C -0.564 175.704 176.300 -0.054 0.000 1.112 283 M CA -0.422 54.803 55.300 -0.125 0.000 1.021 283 M CB 0.796 33.161 32.600 -0.392 0.000 1.530 283 M HN 0.631 nan 8.290 nan 0.000 0.437 284 D N 4.093 124.499 120.400 0.011 0.000 2.304 284 D HA 0.093 4.722 4.640 -0.019 0.000 0.247 284 D C -0.299 176.024 176.300 0.038 0.000 1.089 284 D CA 0.873 54.882 54.000 0.015 0.000 0.910 284 D CB 0.809 41.603 40.800 -0.010 0.000 1.199 284 D HN 0.666 nan 8.370 nan 0.000 0.426 285 E N 1.237 121.449 120.200 0.020 0.000 2.246 285 E HA -0.204 4.135 4.350 -0.019 0.000 0.211 285 E C -0.142 176.434 176.600 -0.040 0.000 1.278 285 E CA 0.711 57.118 56.400 0.012 0.000 0.694 285 E CB -2.022 27.573 29.700 -0.175 0.000 1.166 285 E HN 0.478 nan 8.360 nan 0.000 0.370 286 A N 1.134 123.932 122.820 -0.036 0.000 2.250 286 A HA -0.083 4.226 4.320 -0.019 0.000 0.208 286 A C 1.460 178.989 177.584 -0.092 0.000 1.254 286 A CA 1.018 52.898 52.037 -0.263 0.000 0.858 286 A CB -0.630 18.064 19.000 -0.510 0.000 0.820 286 A HN 0.593 nan 8.150 nan 0.000 0.484 287 H N -3.824 115.268 119.070 0.037 0.000 2.874 287 H HA 0.164 4.708 4.556 -0.019 0.000 0.264 287 H C 0.399 175.808 175.328 0.135 0.000 1.007 287 H CA -0.715 55.392 56.048 0.098 0.000 1.207 287 H CB -0.675 29.143 29.762 0.093 0.000 1.487 287 H HN 0.377 nan 8.280 nan 0.000 0.505 288 F N 4.660 124.186 119.950 -0.707 0.000 2.548 288 F HA -0.132 4.384 4.527 -0.018 0.000 0.403 288 F C 1.244 176.875 175.800 -0.282 0.000 1.004 288 F CA 0.809 58.529 58.000 -0.467 0.000 1.177 288 F CB 0.931 39.740 39.000 -0.318 0.000 0.974 288 F HN 0.224 nan 8.300 nan 0.000 0.541 289 T N 0.756 115.008 114.554 -0.503 0.000 3.107 289 T HA -0.043 4.295 4.350 -0.019 0.000 0.249 289 T C 0.551 174.615 174.700 -1.060 0.000 1.096 289 T CA -0.279 61.325 62.100 -0.825 0.000 1.012 289 T CB -0.298 67.976 68.868 -0.989 0.000 0.977 289 T HN 0.627 nan 8.240 nan 0.000 0.527 290 D N 3.444 123.133 120.400 -1.186 0.000 2.583 290 D HA -0.017 4.612 4.640 -0.019 0.000 0.232 290 D C -1.080 174.885 176.300 -0.559 0.000 1.128 290 D CA -1.277 52.167 54.000 -0.927 0.000 0.859 290 D CB 1.495 41.546 40.800 -1.249 0.000 1.169 290 D HN 0.078 nan 8.370 nan 0.000 0.481 291 P HA -0.145 nan 4.420 nan 0.000 0.217 291 P C 1.576 178.792 177.300 -0.139 0.000 1.148 291 P CA 0.783 63.763 63.100 -0.200 0.000 0.828 291 P CB 0.007 31.632 31.700 -0.126 0.000 0.783 292 C N -0.627 118.587 119.300 -0.144 0.000 2.440 292 C HA -0.039 4.409 4.460 -0.019 0.000 0.278 292 C C 3.248 178.210 174.990 -0.046 0.000 1.295 292 C CA 1.581 60.552 59.018 -0.079 0.000 1.738 292 C CB -1.856 25.849 27.740 -0.058 0.000 1.987 292 C HN 0.319 nan 8.230 nan 0.000 0.492 293 S N 0.300 115.954 115.700 -0.077 0.000 2.371 293 S HA -0.102 4.357 4.470 -0.019 0.000 0.224 293 S C 1.859 176.411 174.600 -0.079 0.000 1.029 293 S CA 1.632 59.822 58.200 -0.017 0.000 0.978 293 S CB -0.143 63.138 63.200 0.135 0.000 0.833 293 S HN 0.397 nan 8.310 nan 0.000 0.466 294 V N 2.337 122.199 119.914 -0.086 0.000 2.343 294 V HA -0.144 3.965 4.120 -0.019 0.000 0.247 294 V C 2.870 179.009 176.094 0.075 0.000 1.051 294 V CA 1.800 64.114 62.300 0.024 0.000 1.036 294 V CB -1.418 30.446 31.823 0.068 0.000 0.654 294 V HN 0.596 nan 8.190 nan 0.000 0.451 295 A N 0.149 122.994 122.820 0.043 0.000 1.877 295 A HA -0.128 4.180 4.320 -0.019 0.000 0.216 295 A C 2.457 180.096 177.584 0.092 0.000 1.186 295 A CA 2.192 54.268 52.037 0.065 0.000 0.620 295 A CB -0.897 18.117 19.000 0.023 0.000 0.822 295 A HN 0.581 nan 8.150 nan 0.000 0.443 296 A N -0.291 122.566 122.820 0.061 0.000 1.908 296 A HA -0.198 4.110 4.320 -0.019 0.000 0.218 296 A C 2.238 179.935 177.584 0.187 0.000 1.181 296 A CA 1.598 53.720 52.037 0.141 0.000 0.627 296 A CB -0.514 18.570 19.000 0.139 0.000 0.818 296 A HN 0.546 nan 8.150 nan 0.000 0.445 297 R N -0.942 119.587 120.500 0.049 0.000 2.120 297 R HA -0.113 4.215 4.340 -0.019 0.000 0.234 297 R C 2.359 178.807 176.300 0.247 0.000 1.123 297 R CA 1.015 57.151 56.100 0.059 0.000 0.975 297 R CB -0.571 29.657 30.300 -0.120 0.000 0.866 297 R HN 0.561 nan 8.270 nan 0.000 0.446 298 G N 0.251 109.192 108.800 0.236 0.000 2.433 298 G HA2 -0.335 3.613 3.960 -0.019 0.000 0.216 298 G HA3 -0.335 3.613 3.960 -0.019 0.000 0.216 298 G C 1.264 176.295 174.900 0.218 0.000 1.186 298 G CA 0.669 45.910 45.100 0.234 0.000 0.779 298 G HN 0.371 nan 8.290 nan 0.000 0.543 299 Y N 1.380 121.754 120.300 0.122 0.000 2.165 299 Y HA -0.129 4.410 4.550 -0.019 0.000 0.286 299 Y C 2.577 178.578 175.900 0.168 0.000 1.155 299 Y CA 1.668 59.841 58.100 0.122 0.000 1.164 299 Y CB -0.161 38.354 38.460 0.092 0.000 0.978 299 Y HN 0.201 nan 8.280 nan 0.000 0.513 300 I N -0.059 120.680 120.570 0.281 0.000 2.179 300 I HA -0.315 3.843 4.170 -0.019 0.000 0.242 300 I C 2.627 178.764 176.117 0.032 0.000 1.088 300 I CA 1.651 63.062 61.300 0.186 0.000 1.357 300 I CB -0.724 37.472 38.000 0.328 0.000 1.051 300 I HN 0.333 nan 8.210 nan 0.000 0.409 301 S N -0.398 115.357 115.700 0.092 0.000 2.423 301 S HA -0.138 4.320 4.470 -0.019 0.000 0.231 301 S C 1.902 176.508 174.600 0.010 0.000 1.014 301 S CA 1.569 59.797 58.200 0.046 0.000 0.965 301 S CB -0.855 62.484 63.200 0.230 0.000 0.785 301 S HN 0.380 nan 8.310 nan 0.000 0.495 302 T N 2.196 116.739 114.554 -0.019 0.000 2.812 302 T HA 0.078 4.416 4.350 -0.019 0.000 0.264 302 T C 2.013 176.641 174.700 -0.120 0.000 1.042 302 T CA 0.808 62.870 62.100 -0.063 0.000 1.140 302 T CB -0.153 68.674 68.868 -0.068 0.000 0.870 302 T HN 0.290 nan 8.240 nan 0.000 0.445 303 R N 0.937 121.310 120.500 -0.211 0.000 2.081 303 R HA 0.006 4.334 4.340 -0.019 0.000 0.235 303 R C 2.480 178.727 176.300 -0.088 0.000 1.131 303 R CA 0.740 56.730 56.100 -0.182 0.000 0.960 303 R CB -1.338 28.823 30.300 -0.231 0.000 0.856 303 R HN 0.326 nan 8.270 nan 0.000 0.436 304 V N 0.965 120.831 119.914 -0.080 0.000 2.261 304 V HA -0.223 3.886 4.120 -0.019 0.000 0.246 304 V C 2.320 178.384 176.094 -0.049 0.000 1.047 304 V CA 1.950 64.210 62.300 -0.066 0.000 1.015 304 V CB -0.500 31.263 31.823 -0.099 0.000 0.642 304 V HN 0.291 nan 8.190 nan 0.000 0.446 305 E N -0.366 119.809 120.200 -0.042 0.000 2.160 305 E HA -0.233 4.106 4.350 -0.019 0.000 0.195 305 E C 2.074 178.659 176.600 -0.025 0.000 0.991 305 E CA 1.496 57.880 56.400 -0.027 0.000 0.810 305 E CB -0.175 29.516 29.700 -0.016 0.000 0.742 305 E HN 0.558 nan 8.360 nan 0.000 0.466 306 M N -1.582 117.999 119.600 -0.032 0.000 2.619 306 M HA 0.108 4.577 4.480 -0.019 0.000 0.251 306 M C 1.272 177.562 176.300 -0.018 0.000 1.106 306 M CA 0.853 56.139 55.300 -0.024 0.000 1.086 306 M CB 0.710 33.292 32.600 -0.030 0.000 1.465 306 M HN 0.299 nan 8.290 nan 0.000 0.506 307 G N 0.120 108.908 108.800 -0.020 0.000 2.141 307 G HA2 -0.195 3.754 3.960 -0.019 0.000 0.242 307 G HA3 -0.195 3.754 3.960 -0.019 0.000 0.242 307 G C 0.583 175.480 174.900 -0.006 0.000 0.982 307 G CA 0.186 45.278 45.100 -0.012 0.000 0.662 307 G HN 0.456 nan 8.290 nan 0.000 0.527 308 E N -0.372 119.823 120.200 -0.009 0.000 2.447 308 E HA 0.480 4.818 4.350 -0.019 0.000 0.195 308 E C 1.159 177.769 176.600 0.018 0.000 1.028 308 E CA 1.063 57.465 56.400 0.004 0.000 0.876 308 E CB 0.714 30.416 29.700 0.003 0.000 0.885 308 E HN 1.234 nan 8.360 nan 0.000 0.500 309 A N 0.436 123.260 122.820 0.006 0.000 2.606 309 A HA 0.732 5.040 4.320 -0.019 0.000 0.293 309 A C -1.200 176.380 177.584 -0.007 0.000 1.082 309 A CA -0.254 51.794 52.037 0.019 0.000 0.685 309 A CB 1.557 20.577 19.000 0.033 0.000 1.284 309 A HN 0.047 nan 8.150 nan 0.000 0.408 310 A N 0.090 122.910 122.820 0.001 0.000 2.306 310 A HA 0.922 5.230 4.320 -0.019 0.000 0.330 310 A C 0.097 177.640 177.584 -0.068 0.000 1.146 310 A CA 0.074 52.088 52.037 -0.039 0.000 0.827 310 A CB 0.972 19.963 19.000 -0.015 0.000 1.178 310 A HN 2.520 nan 8.150 nan 0.000 0.490 311 A N 1.211 123.946 122.820 -0.142 0.000 2.486 311 A HA 0.728 5.036 4.320 -0.019 0.000 0.300 311 A C -1.059 176.389 177.584 -0.226 0.000 1.048 311 A CA -0.354 51.578 52.037 -0.176 0.000 0.696 311 A CB 0.914 19.763 19.000 -0.251 0.000 1.278 311 A HN 0.721 nan 8.150 nan 0.000 0.405 312 I N 2.162 122.659 120.570 -0.121 0.000 2.389 312 I HA 0.401 4.559 4.170 -0.019 0.000 0.288 312 I C -1.332 174.879 176.117 0.157 0.000 0.999 312 I CA -0.264 60.992 61.300 -0.073 0.000 1.129 312 I CB 1.450 39.395 38.000 -0.091 0.000 1.288 312 I HN 0.459 nan 8.210 nan 0.000 0.444 313 F N 6.694 126.570 119.950 -0.123 0.000 2.361 313 F HA 0.512 5.027 4.527 -0.019 0.000 0.364 313 F C 0.105 175.870 175.800 -0.058 0.000 1.117 313 F CA -1.131 56.796 58.000 -0.123 0.000 1.071 313 F CB 1.177 40.066 39.000 -0.186 0.000 1.188 313 F HN 0.231 nan 8.300 nan 0.000 0.464 314 M N 3.195 122.864 119.600 0.116 0.000 2.205 314 M HA 0.501 4.969 4.480 -0.019 0.000 0.344 314 M C -0.081 176.268 176.300 0.082 0.000 1.085 314 M CA -0.255 55.088 55.300 0.071 0.000 1.001 314 M CB 2.182 34.800 32.600 0.031 0.000 1.626 314 M HN 0.577 nan 8.290 nan 0.000 0.442 315 T N 0.824 115.432 114.554 0.089 0.000 3.087 315 T HA 0.483 4.822 4.350 -0.019 0.000 0.351 315 T C 0.082 174.803 174.700 0.035 0.000 1.520 315 T CA -0.136 62.029 62.100 0.108 0.000 1.111 315 T CB 1.275 70.292 68.868 0.248 0.000 1.353 315 T HN 0.712 nan 8.240 nan 0.000 0.481 316 A N 2.366 125.176 122.820 -0.017 0.000 2.119 316 A HA 0.275 4.583 4.320 -0.019 0.000 0.217 316 A C 1.271 178.808 177.584 -0.078 0.000 1.153 316 A CA 1.449 53.464 52.037 -0.038 0.000 0.692 316 A CB -0.358 18.618 19.000 -0.039 0.000 0.799 316 A HN 1.293 nan 8.150 nan 0.000 0.458 317 T N -1.232 113.222 114.554 -0.167 0.000 3.410 317 T HA 0.471 4.809 4.350 -0.019 0.000 0.328 317 T C -3.019 171.624 174.700 -0.096 0.000 1.567 317 T CA -1.925 60.057 62.100 -0.197 0.000 1.626 317 T CB 1.222 69.880 68.868 -0.351 0.000 0.939 317 T HN 0.096 nan 8.240 nan 0.000 0.656 318 P HA 0.328 nan 4.420 nan 0.000 0.272 318 P C -2.695 174.684 177.300 0.132 0.000 1.230 318 P CA -1.592 61.589 63.100 0.135 0.000 0.788 318 P CB -0.349 31.438 31.700 0.146 0.000 0.949 319 P HA 0.006 nan 4.420 nan 0.000 0.261 319 P C 1.044 178.390 177.300 0.077 0.000 1.173 319 P CA 1.631 64.826 63.100 0.158 0.000 0.760 319 P CB -0.371 31.434 31.700 0.176 0.000 0.783 320 G N 1.529 110.360 108.800 0.053 0.000 2.175 320 G HA2 -0.227 3.722 3.960 -0.019 0.000 0.244 320 G HA3 -0.227 3.722 3.960 -0.019 0.000 0.244 320 G C 0.342 175.247 174.900 0.009 0.000 0.982 320 G CA -0.147 44.962 45.100 0.016 0.000 0.641 320 G HN 0.576 nan 8.290 nan 0.000 0.527 321 S N 0.108 115.815 115.700 0.012 0.000 2.549 321 S HA 0.504 4.963 4.470 -0.019 0.000 0.283 321 S C 1.588 176.172 174.600 -0.027 0.000 1.320 321 S CA 0.473 58.664 58.200 -0.016 0.000 1.058 321 S CB 0.699 63.876 63.200 -0.039 0.000 0.882 321 S HN 0.994 nan 8.310 nan 0.000 0.498 322 I N -1.062 119.486 120.570 -0.037 0.000 4.557 322 I HA 0.397 4.556 4.170 -0.019 0.000 0.333 322 I C -0.164 175.914 176.117 -0.065 0.000 1.332 322 I CA -0.251 61.024 61.300 -0.041 0.000 1.240 322 I CB 0.447 38.434 38.000 -0.022 0.000 1.312 322 I HN 0.326 nan 8.210 nan 0.000 0.457 323 D N 4.156 124.511 120.400 -0.075 0.000 2.347 323 D HA 0.308 4.936 4.640 -0.019 0.000 0.235 323 D C -1.713 174.464 176.300 -0.206 0.000 1.149 323 D CA -2.176 51.770 54.000 -0.089 0.000 0.850 323 D CB 1.822 42.598 40.800 -0.040 0.000 1.061 323 D HN 0.075 nan 8.370 nan 0.000 0.487 324 P HA 0.094 nan 4.420 nan 0.000 0.236 324 P C -0.220 176.530 177.300 -0.917 0.000 1.177 324 P CA 0.360 63.026 63.100 -0.724 0.000 0.773 324 P CB 0.064 31.138 31.700 -1.044 0.000 0.878 325 F N 1.394 121.235 119.950 -0.181 0.000 2.471 325 F HA 0.374 4.889 4.527 -0.020 0.000 0.318 325 F C -1.862 173.859 175.800 -0.132 0.000 1.308 325 F CA -2.626 55.264 58.000 -0.185 0.000 1.162 325 F CB -0.156 38.750 39.000 -0.156 0.000 1.383 325 F HN -0.115 nan 8.300 nan 0.000 0.552 326 P HA 0.030 nan 4.420 nan 0.000 0.277 326 P C -0.268 177.009 177.300 -0.038 0.000 1.276 326 P CA -0.486 62.600 63.100 -0.023 0.000 0.788 326 P CB 0.824 32.503 31.700 -0.035 0.000 1.114 327 Q N 0.030 119.779 119.800 -0.085 0.000 2.386 327 Q HA 0.209 4.538 4.340 -0.019 0.000 0.282 327 Q C -0.276 175.574 176.000 -0.249 0.000 1.050 327 Q CA 0.289 55.953 55.803 -0.232 0.000 0.918 327 Q CB 0.226 28.709 28.738 -0.425 0.000 1.266 327 Q HN 0.579 nan 8.270 nan 0.000 0.423 328 S N 1.978 117.538 115.700 -0.233 0.000 2.661 328 S HA 0.385 4.844 4.470 -0.019 0.000 0.285 328 S C 0.110 174.672 174.600 -0.063 0.000 1.138 328 S CA -0.992 57.166 58.200 -0.070 0.000 0.855 328 S CB 1.186 64.386 63.200 -0.000 0.000 1.136 328 S HN 0.713 nan 8.310 nan 0.000 0.484 329 N N 0.781 119.528 118.700 0.079 0.000 2.309 329 N HA 0.089 4.818 4.740 -0.019 0.000 0.182 329 N C 0.251 175.787 175.510 0.042 0.000 1.018 329 N CA 0.843 53.947 53.050 0.090 0.000 0.876 329 N CB -0.071 38.484 38.487 0.114 0.000 0.972 329 N HN 0.578 nan 8.380 nan 0.000 0.434 330 S N -0.512 115.210 115.700 0.036 0.000 2.569 330 S HA 0.523 4.981 4.470 -0.019 0.000 0.280 330 S C -2.787 171.827 174.600 0.023 0.000 1.111 330 S CA -1.576 56.642 58.200 0.030 0.000 0.887 330 S CB 1.588 64.814 63.200 0.044 0.000 1.095 330 S HN -0.227 nan 8.310 nan 0.000 0.476 331 P HA 0.263 nan 4.420 nan 0.000 0.265 331 P C -1.050 176.271 177.300 0.035 0.000 1.193 331 P CA 0.187 63.296 63.100 0.015 0.000 0.765 331 P CB 0.146 31.854 31.700 0.012 0.000 0.823 332 I N 1.873 122.465 120.570 0.037 0.000 2.377 332 I HA 0.231 4.390 4.170 -0.019 0.000 0.293 332 I C 0.829 176.983 176.117 0.063 0.000 0.987 332 I CA -0.653 60.688 61.300 0.068 0.000 1.185 332 I CB 1.435 39.486 38.000 0.084 0.000 1.341 332 I HN 0.286 nan 8.210 nan 0.000 0.455 333 E N 5.970 126.216 120.200 0.078 0.000 1.996 333 E HA 0.095 4.433 4.350 -0.019 0.000 0.280 333 E C -1.068 175.598 176.600 0.110 0.000 1.092 333 E CA -0.631 55.805 56.400 0.060 0.000 0.862 333 E CB 0.522 30.247 29.700 0.041 0.000 1.066 333 E HN 0.409 nan 8.360 nan 0.000 0.396 334 D N 5.262 125.729 120.400 0.112 0.000 2.325 334 D HA 0.229 4.858 4.640 -0.019 0.000 0.251 334 D C -0.115 176.303 176.300 0.195 0.000 1.196 334 D CA 0.175 54.326 54.000 0.251 0.000 0.866 334 D CB 0.777 41.639 40.800 0.104 0.000 1.101 334 D HN 0.432 nan 8.370 nan 0.000 0.476 335 I N 1.581 122.250 120.570 0.166 0.000 2.447 335 I HA 0.153 4.311 4.170 -0.019 0.000 0.287 335 I C 0.222 176.037 176.117 -0.504 0.000 1.023 335 I CA -0.753 60.463 61.300 -0.141 0.000 1.083 335 I CB 2.208 40.063 38.000 -0.241 0.000 1.245 335 I HN 0.143 nan 8.210 nan 0.000 0.434 336 E N 7.390 127.173 120.200 -0.695 0.000 2.167 336 E HA 0.513 4.852 4.350 -0.019 0.000 0.284 336 E C -0.903 175.322 176.600 -0.625 0.000 1.016 336 E CA -0.468 55.300 56.400 -1.055 0.000 0.817 336 E CB 0.962 30.064 29.700 -0.997 0.000 1.080 336 E HN 0.518 nan 8.360 nan 0.000 0.397 337 R N 2.779 122.923 120.500 -0.594 0.000 2.774 337 R HA 0.196 4.525 4.340 -0.019 0.000 0.272 337 R C -0.919 175.243 176.300 -0.229 0.000 1.000 337 R CA -0.943 54.894 56.100 -0.438 0.000 0.906 337 R CB 1.586 31.462 30.300 -0.707 0.000 1.227 337 R HN 0.577 nan 8.270 nan 0.000 0.468 338 E N 2.184 122.349 120.200 -0.058 0.000 2.414 338 E HA 0.080 4.419 4.350 -0.019 0.000 0.263 338 E C -0.884 175.879 176.600 0.272 0.000 1.000 338 E CA 0.220 56.687 56.400 0.112 0.000 0.914 338 E CB 0.578 30.390 29.700 0.187 0.000 0.948 338 E HN 0.316 nan 8.360 nan 0.000 0.444 339 I N 6.528 127.185 120.570 0.145 0.000 2.465 339 I HA 0.298 4.456 4.170 -0.019 0.000 0.291 339 I C -2.079 173.984 176.117 -0.091 0.000 1.014 339 I CA -2.460 58.866 61.300 0.043 0.000 1.093 339 I CB 1.947 39.941 38.000 -0.010 0.000 1.267 339 I HN 0.510 nan 8.210 nan 0.000 0.431 340 P HA 0.179 nan 4.420 nan 0.000 0.275 340 P C -0.411 176.876 177.300 -0.022 0.000 1.227 340 P CA -0.106 62.761 63.100 -0.388 0.000 0.781 340 P CB 0.965 32.125 31.700 -0.899 0.000 0.906 341 E N 0.939 121.148 120.200 0.014 0.000 2.431 341 E HA 0.083 4.421 4.350 -0.019 0.000 0.200 341 E C 0.572 177.196 176.600 0.040 0.000 0.995 341 E CA 0.054 56.491 56.400 0.063 0.000 0.915 341 E CB 0.323 30.059 29.700 0.060 0.000 0.930 341 E HN 0.332 nan 8.360 nan 0.000 0.496 342 R N 0.326 120.856 120.500 0.049 0.000 2.922 342 R HA 0.434 4.763 4.340 -0.019 0.000 0.256 342 R C -0.091 176.303 176.300 0.156 0.000 1.138 342 R CA -0.839 55.297 56.100 0.059 0.000 0.995 342 R CB 0.778 31.108 30.300 0.050 0.000 1.226 342 R HN -0.113 nan 8.270 nan 0.000 0.481 343 S N 0.740 116.494 115.700 0.089 0.000 2.569 343 S HA 0.160 4.618 4.470 -0.019 0.000 0.274 343 S C -0.380 174.353 174.600 0.220 0.000 1.353 343 S CA 0.128 58.359 58.200 0.052 0.000 1.023 343 S CB 0.090 63.214 63.200 -0.127 0.000 0.876 343 S HN 0.499 nan 8.310 nan 0.000 0.540 344 W N 0.901 122.152 121.300 -0.082 0.000 3.083 344 W HA 0.681 5.328 4.660 -0.022 0.000 0.333 344 W C -0.208 176.325 176.519 0.022 0.000 1.217 344 W CA -0.864 56.475 57.345 -0.009 0.000 1.170 344 W CB 0.555 30.004 29.460 -0.018 0.000 1.437 344 W HN 0.396 nan 8.180 nan 0.000 0.557 345 N N -0.089 118.704 118.700 0.156 0.000 2.523 345 N HA 0.163 4.892 4.740 -0.019 0.000 0.209 345 N C 0.484 176.112 175.510 0.197 0.000 1.039 345 N CA 1.897 54.974 53.050 0.045 0.000 1.002 345 N CB -0.022 38.493 38.487 0.047 0.000 1.270 345 N HN 0.633 nan 8.380 nan 0.000 0.481 346 T N -4.035 110.678 114.554 0.266 0.000 2.922 346 T HA 0.587 4.925 4.350 -0.019 0.000 0.281 346 T C 0.984 175.860 174.700 0.294 0.000 1.005 346 T CA -0.143 62.102 62.100 0.243 0.000 0.982 346 T CB 1.659 70.601 68.868 0.123 0.000 1.158 346 T HN 0.436 nan 8.240 nan 0.000 0.566 347 G N -0.236 108.620 108.800 0.093 0.000 2.195 347 G HA2 -0.196 3.753 3.960 -0.019 0.000 0.246 347 G HA3 -0.196 3.753 3.960 -0.019 0.000 0.246 347 G C 0.062 174.634 174.900 -0.546 0.000 0.984 347 G CA 0.092 45.063 45.100 -0.216 0.000 0.633 347 G HN 0.719 nan 8.290 nan 0.000 0.525 348 F N 1.265 121.225 119.950 0.017 0.000 2.623 348 F HA 0.393 4.908 4.527 -0.020 0.000 0.361 348 F C 0.992 176.626 175.800 -0.277 0.000 1.469 348 F CA -0.577 57.250 58.000 -0.288 0.000 1.126 348 F CB 0.744 39.284 39.000 -0.767 0.000 1.221 348 F HN -0.003 nan 8.300 nan 0.000 0.536 349 D N 0.593 121.018 120.400 0.042 0.000 2.178 349 D HA -0.183 4.445 4.640 -0.019 0.000 0.202 349 D C 2.150 178.511 176.300 0.102 0.000 0.974 349 D CA 1.470 55.531 54.000 0.102 0.000 0.841 349 D CB -0.082 40.794 40.800 0.127 0.000 0.953 349 D HN 0.566 nan 8.370 nan 0.000 0.478 350 W N 1.143 122.516 121.300 0.122 0.000 2.364 350 W HA -0.129 4.518 4.660 -0.021 0.000 0.281 350 W C 1.337 177.953 176.519 0.161 0.000 1.219 350 W CA 0.411 57.820 57.345 0.108 0.000 1.220 350 W CB -0.993 28.486 29.460 0.031 0.000 1.127 350 W HN 0.039 nan 8.180 nan 0.000 0.556 351 I N 2.144 122.386 120.570 -0.547 0.000 2.202 351 I HA -0.270 3.888 4.170 -0.019 0.000 0.242 351 I C 2.676 178.939 176.117 0.243 0.000 1.091 351 I CA 2.688 63.774 61.300 -0.357 0.000 1.368 351 I CB -0.748 36.916 38.000 -0.559 0.000 1.058 351 I HN -0.005 nan 8.210 nan 0.000 0.410 352 T N -3.787 110.904 114.554 0.227 0.000 3.037 352 T HA 0.054 4.392 4.350 -0.019 0.000 0.251 352 T C 1.331 176.181 174.700 0.250 0.000 1.079 352 T CA 0.124 62.402 62.100 0.297 0.000 1.067 352 T CB -0.099 68.902 68.868 0.221 0.000 0.948 352 T HN 0.098 nan 8.240 nan 0.000 0.496 353 D N 0.669 121.206 120.400 0.227 0.000 2.224 353 D HA 0.029 4.657 4.640 -0.019 0.000 0.205 353 D C 0.368 176.797 176.300 0.214 0.000 0.965 353 D CA 0.455 54.572 54.000 0.196 0.000 0.852 353 D CB -0.379 40.535 40.800 0.189 0.000 0.947 353 D HN 0.508 nan 8.370 nan 0.000 0.494 354 Y N 1.839 122.229 120.300 0.151 0.000 2.610 354 Y HA -0.047 4.497 4.550 -0.010 0.000 0.332 354 Y C 1.300 177.242 175.900 0.069 0.000 1.201 354 Y CA 0.617 58.785 58.100 0.114 0.000 1.465 354 Y CB 0.544 39.084 38.460 0.133 0.000 1.283 354 Y HN -0.155 nan 8.280 nan 0.000 0.563 355 Q N 3.650 123.107 119.800 -0.572 0.000 2.356 355 Q HA 0.197 4.526 4.340 -0.019 0.000 0.205 355 Q C 0.991 176.697 176.000 -0.491 0.000 0.901 355 Q CA 0.227 55.796 55.803 -0.390 0.000 0.938 355 Q CB 0.645 29.235 28.738 -0.246 0.000 1.081 355 Q HN 0.951 nan 8.270 nan 0.000 0.517 356 G N 0.820 109.054 108.800 -0.944 0.000 2.531 356 G HA2 0.287 4.236 3.960 -0.019 0.000 0.253 356 G HA3 0.287 4.236 3.960 -0.019 0.000 0.253 356 G C -0.669 174.124 174.900 -0.177 0.000 1.439 356 G CA -0.547 44.268 45.100 -0.475 0.000 1.056 356 G HN -0.034 nan 8.290 nan 0.000 0.555 357 K N -0.121 120.226 120.400 -0.089 0.000 2.185 357 K HA 0.537 4.845 4.320 -0.019 0.000 0.269 357 K C -0.823 175.790 176.600 0.021 0.000 0.987 357 K CA -0.156 56.020 56.287 -0.185 0.000 0.865 357 K CB 1.796 33.955 32.500 -0.567 0.000 1.090 357 K HN 0.315 nan 8.250 nan 0.000 0.450 358 T N 1.488 115.993 114.554 -0.081 0.000 2.829 358 T HA 0.318 4.657 4.350 -0.019 0.000 0.280 358 T C -0.661 174.094 174.700 0.091 0.000 0.999 358 T CA -0.739 61.296 62.100 -0.108 0.000 0.983 358 T CB 1.349 69.902 68.868 -0.526 0.000 0.968 358 T HN 0.142 nan 8.240 nan 0.000 0.446 359 V N 3.824 123.785 119.914 0.079 0.000 2.350 359 V HA 0.366 4.475 4.120 -0.019 0.000 0.276 359 V C -0.794 175.336 176.094 0.061 0.000 1.028 359 V CA -0.958 61.302 62.300 -0.067 0.000 0.860 359 V CB 0.932 32.659 31.823 -0.160 0.000 0.990 359 V HN 0.785 nan 8.190 nan 0.000 0.453 360 W N 6.936 128.168 121.300 -0.114 0.000 2.318 360 W HA 0.568 5.215 4.660 -0.022 0.000 0.315 360 W C -1.208 175.249 176.519 -0.103 0.000 1.033 360 W CA -2.166 55.189 57.345 0.017 0.000 1.275 360 W CB 1.292 30.840 29.460 0.147 0.000 1.250 360 W HN 0.423 nan 8.180 nan 0.000 0.421 361 F N 5.621 125.861 119.950 0.483 0.000 2.420 361 F HA 0.303 4.820 4.527 -0.018 0.000 0.352 361 F C 0.783 176.811 175.800 0.380 0.000 1.108 361 F CA -0.224 57.980 58.000 0.339 0.000 1.162 361 F CB 0.859 40.003 39.000 0.239 0.000 1.118 361 F HN 0.086 nan 8.300 nan 0.000 0.510 362 V N 2.127 122.263 119.914 0.370 0.000 2.769 362 V HA 0.523 4.632 4.120 -0.019 0.000 0.312 362 V C -2.465 173.738 176.094 0.180 0.000 1.061 362 V CA -2.127 60.305 62.300 0.219 0.000 0.931 362 V CB 1.857 33.697 31.823 0.029 0.000 1.010 362 V HN 0.464 nan 8.190 nan 0.000 0.433 363 P HA 0.121 nan 4.420 nan 0.000 0.236 363 P C 0.327 177.666 177.300 0.065 0.000 1.177 363 P CA 1.012 64.173 63.100 0.102 0.000 0.773 363 P CB 0.158 31.905 31.700 0.080 0.000 0.878 364 S N -2.501 113.227 115.700 0.048 0.000 2.570 364 S HA 0.389 4.848 4.470 -0.019 0.000 0.270 364 S C 0.610 175.214 174.600 0.008 0.000 1.149 364 S CA -0.787 57.427 58.200 0.023 0.000 0.837 364 S CB 0.374 63.580 63.200 0.010 0.000 1.124 364 S HN -0.179 nan 8.310 nan 0.000 0.465 365 I N 1.294 121.865 120.570 0.003 0.000 2.286 365 I HA -0.107 4.051 4.170 -0.019 0.000 0.248 365 I C 2.663 178.764 176.117 -0.026 0.000 1.115 365 I CA 1.368 62.662 61.300 -0.010 0.000 1.392 365 I CB -0.303 37.696 38.000 -0.002 0.000 1.065 365 I HN 0.821 nan 8.210 nan 0.000 0.418 366 K N 1.434 121.822 120.400 -0.019 0.000 2.032 366 K HA -0.208 4.100 4.320 -0.019 0.000 0.209 366 K C 2.243 178.819 176.600 -0.040 0.000 1.048 366 K CA 1.663 57.935 56.287 -0.025 0.000 0.927 366 K CB -0.165 32.327 32.500 -0.013 0.000 0.712 366 K HN 0.300 nan 8.250 nan 0.000 0.441 367 A N 0.586 123.385 122.820 -0.036 0.000 1.933 367 A HA -0.064 4.245 4.320 -0.019 0.000 0.218 367 A C 2.351 179.870 177.584 -0.108 0.000 1.175 367 A CA 1.862 53.867 52.037 -0.053 0.000 0.628 367 A CB -1.214 17.772 19.000 -0.023 0.000 0.814 367 A HN 0.566 nan 8.150 nan 0.000 0.444 368 G N 0.242 108.979 108.800 -0.105 0.000 2.446 368 G HA2 -0.298 3.650 3.960 -0.019 0.000 0.217 368 G HA3 -0.298 3.650 3.960 -0.019 0.000 0.217 368 G C 1.397 176.198 174.900 -0.165 0.000 1.168 368 G CA 1.101 46.107 45.100 -0.156 0.000 0.771 368 G HN 0.538 nan 8.290 nan 0.000 0.551 369 N N 1.011 119.642 118.700 -0.114 0.000 2.061 369 N HA -0.120 4.608 4.740 -0.019 0.000 0.193 369 N C 1.833 177.263 175.510 -0.132 0.000 1.030 369 N CA 1.568 54.554 53.050 -0.107 0.000 0.856 369 N CB -0.533 37.910 38.487 -0.073 0.000 1.023 369 N HN 0.329 nan 8.380 nan 0.000 0.424 370 D N 0.453 120.777 120.400 -0.127 0.000 2.117 370 D HA 0.004 4.632 4.640 -0.019 0.000 0.197 370 D C 2.047 178.234 176.300 -0.189 0.000 0.987 370 D CA 0.637 54.557 54.000 -0.133 0.000 0.829 370 D CB -0.090 40.654 40.800 -0.093 0.000 0.961 370 D HN 0.219 nan 8.370 nan 0.000 0.460 371 I N 0.197 120.624 120.570 -0.239 0.000 2.286 371 I HA -0.175 3.984 4.170 -0.019 0.000 0.245 371 I C 2.428 178.312 176.117 -0.389 0.000 1.104 371 I CA 0.948 62.040 61.300 -0.347 0.000 1.397 371 I CB -0.222 37.401 38.000 -0.627 0.000 1.072 371 I HN 0.023 nan 8.210 nan 0.000 0.417 372 A N 1.012 123.634 122.820 -0.330 0.000 1.877 372 A HA -0.270 4.039 4.320 -0.019 0.000 0.216 372 A C 2.195 179.638 177.584 -0.234 0.000 1.186 372 A CA 2.088 53.964 52.037 -0.269 0.000 0.620 372 A CB -0.966 17.918 19.000 -0.194 0.000 0.822 372 A HN 0.535 nan 8.150 nan 0.000 0.443 373 N N 0.158 118.735 118.700 -0.205 0.000 2.094 373 N HA -0.218 4.511 4.740 -0.019 0.000 0.191 373 N C 1.918 177.285 175.510 -0.240 0.000 1.023 373 N CA 2.012 54.951 53.050 -0.185 0.000 0.857 373 N CB -0.753 37.643 38.487 -0.152 0.000 1.013 373 N HN 0.517 nan 8.380 nan 0.000 0.426 374 C N 0.597 119.702 119.300 -0.326 0.000 2.446 374 C HA 0.079 4.527 4.460 -0.019 0.000 0.277 374 C C 2.943 177.632 174.990 -0.502 0.000 1.275 374 C CA 0.225 58.953 59.018 -0.482 0.000 1.727 374 C CB -1.366 25.948 27.740 -0.711 0.000 2.010 374 C HN 0.507 nan 8.230 nan 0.000 0.486 375 L N 0.220 121.181 121.223 -0.437 0.000 2.141 375 L HA -0.056 4.272 4.340 -0.019 0.000 0.209 375 L C 2.961 179.691 176.870 -0.232 0.000 1.094 375 L CA 1.292 55.910 54.840 -0.369 0.000 0.763 375 L CB -0.592 41.172 42.059 -0.492 0.000 0.908 375 L HN 0.315 nan 8.230 nan 0.000 0.437 376 R N 0.591 120.974 120.500 -0.196 0.000 2.148 376 R HA -0.118 4.211 4.340 -0.019 0.000 0.223 376 R C 2.094 178.329 176.300 -0.108 0.000 1.088 376 R CA 1.014 57.043 56.100 -0.117 0.000 0.985 376 R CB -0.082 30.158 30.300 -0.100 0.000 0.880 376 R HN 0.455 nan 8.270 nan 0.000 0.451 377 K N -0.229 120.082 120.400 -0.148 0.000 2.486 377 K HA 0.076 4.385 4.320 -0.019 0.000 0.194 377 K C 0.937 177.469 176.600 -0.112 0.000 1.033 377 K CA 1.019 57.229 56.287 -0.129 0.000 1.004 377 K CB 0.345 32.752 32.500 -0.155 0.000 0.798 377 K HN -0.136 nan 8.250 nan 0.000 0.495 378 S N 0.729 116.360 115.700 -0.115 0.000 2.634 378 S HA 0.194 4.652 4.470 -0.019 0.000 0.221 378 S C 0.960 175.549 174.600 -0.019 0.000 0.952 378 S CA 0.075 58.236 58.200 -0.065 0.000 0.930 378 S CB 0.602 63.765 63.200 -0.063 0.000 0.780 378 S HN 0.665 nan 8.310 nan 0.000 0.498 379 G N 1.585 110.371 108.800 -0.023 0.000 2.147 379 G HA2 -0.262 3.687 3.960 -0.019 0.000 0.244 379 G HA3 -0.262 3.687 3.960 -0.019 0.000 0.244 379 G C -0.119 174.802 174.900 0.035 0.000 1.005 379 G CA -0.070 45.032 45.100 0.003 0.000 0.713 379 G HN 0.377 nan 8.290 nan 0.000 0.515 380 K N 0.330 120.753 120.400 0.040 0.000 2.205 380 K HA 0.544 4.852 4.320 -0.019 0.000 0.279 380 K C 0.898 177.563 176.600 0.108 0.000 1.027 380 K CA -0.503 55.851 56.287 0.112 0.000 0.932 380 K CB 0.453 33.035 32.500 0.137 0.000 1.032 380 K HN 0.353 nan 8.250 nan 0.000 0.466 381 R N 1.978 122.574 120.500 0.160 0.000 2.242 381 R HA 0.235 4.563 4.340 -0.019 0.000 0.334 381 R C -0.730 175.706 176.300 0.227 0.000 1.071 381 R CA -0.426 55.770 56.100 0.159 0.000 0.922 381 R CB 0.320 30.717 30.300 0.162 0.000 1.023 381 R HN 0.164 nan 8.270 nan 0.000 0.458 382 V N 5.741 125.737 119.914 0.136 0.000 2.540 382 V HA 0.429 4.538 4.120 -0.019 0.000 0.302 382 V C 0.066 176.172 176.094 0.019 0.000 1.035 382 V CA -0.760 61.606 62.300 0.110 0.000 0.873 382 V CB 1.990 33.825 31.823 0.019 0.000 0.992 382 V HN 0.626 nan 8.190 nan 0.000 0.428 383 I N 4.030 124.570 120.570 -0.050 0.000 2.378 383 I HA 0.440 4.599 4.170 -0.019 0.000 0.291 383 I C -0.119 175.901 176.117 -0.162 0.000 0.992 383 I CA -0.448 60.764 61.300 -0.146 0.000 1.154 383 I CB 1.777 39.597 38.000 -0.300 0.000 1.315 383 I HN 0.589 nan 8.210 nan 0.000 0.448 384 Q N 5.040 124.771 119.800 -0.114 0.000 2.257 384 Q HA 0.552 4.881 4.340 -0.019 0.000 0.255 384 Q C -1.327 174.634 176.000 -0.065 0.000 0.920 384 Q CA -0.736 55.008 55.803 -0.097 0.000 0.927 384 Q CB 2.231 30.923 28.738 -0.077 0.000 1.229 384 Q HN 0.352 nan 8.270 nan 0.000 0.433 385 L N 2.384 123.577 121.223 -0.050 0.000 2.362 385 L HA 0.642 4.970 4.340 -0.019 0.000 0.275 385 L C -0.803 176.101 176.870 0.056 0.000 0.998 385 L CA 0.238 55.096 54.840 0.031 0.000 0.820 385 L CB 1.800 43.897 42.059 0.062 0.000 1.270 385 L HN 0.851 nan 8.230 nan 0.000 0.415 386 S N 2.654 118.411 115.700 0.096 0.000 2.656 386 S HA 0.372 4.830 4.470 -0.019 0.000 0.265 386 S C 0.625 175.282 174.600 0.096 0.000 1.132 386 S CA -0.376 57.872 58.200 0.079 0.000 0.819 386 S CB 0.873 64.100 63.200 0.044 0.000 1.119 386 S HN 0.695 nan 8.310 nan 0.000 0.476 387 R N 1.054 121.586 120.500 0.053 0.000 2.127 387 R HA -0.005 4.324 4.340 -0.019 0.000 0.238 387 R C 1.427 177.766 176.300 0.065 0.000 1.134 387 R CA 1.587 57.708 56.100 0.035 0.000 0.975 387 R CB -0.654 29.647 30.300 0.002 0.000 0.865 387 R HN 0.622 nan 8.270 nan 0.000 0.447 388 K N 0.449 120.883 120.400 0.057 0.000 2.228 388 K HA -0.019 4.290 4.320 -0.019 0.000 0.202 388 K C 1.520 178.158 176.600 0.063 0.000 1.051 388 K CA 1.651 57.968 56.287 0.051 0.000 0.960 388 K CB 0.252 32.771 32.500 0.031 0.000 0.743 388 K HN 0.487 nan 8.250 nan 0.000 0.458 389 T N -2.524 112.077 114.554 0.079 0.000 3.044 389 T HA 0.067 4.406 4.350 -0.019 0.000 0.260 389 T C 1.371 176.127 174.700 0.094 0.000 1.019 389 T CA -0.517 61.621 62.100 0.064 0.000 0.921 389 T CB -0.266 68.618 68.868 0.026 0.000 1.053 389 T HN 0.088 nan 8.240 nan 0.000 0.533 390 F N 3.421 123.378 119.950 0.012 0.000 2.091 390 F HA -0.171 4.345 4.527 -0.017 0.000 0.299 390 F C 1.674 177.503 175.800 0.048 0.000 1.103 390 F CA 1.914 59.928 58.000 0.025 0.000 1.228 390 F CB -0.345 38.636 39.000 -0.032 0.000 0.984 390 F HN 0.063 nan 8.300 nan 0.000 0.477 391 D N -0.250 120.205 120.400 0.092 0.000 2.104 391 D HA -0.188 4.440 4.640 -0.019 0.000 0.194 391 D C 2.389 178.626 176.300 -0.105 0.000 0.994 391 D CA 2.505 56.506 54.000 0.002 0.000 0.830 391 D CB -0.691 40.170 40.800 0.101 0.000 0.959 391 D HN 0.507 nan 8.370 nan 0.000 0.452 392 T N -1.465 113.050 114.554 -0.064 0.000 2.976 392 T HA 0.005 4.344 4.350 -0.019 0.000 0.257 392 T C 1.656 176.300 174.700 -0.094 0.000 1.051 392 T CA 0.467 62.528 62.100 -0.064 0.000 1.141 392 T CB 0.164 69.014 68.868 -0.031 0.000 0.881 392 T HN -0.108 nan 8.240 nan 0.000 0.461 393 E N 0.197 120.336 120.200 -0.103 0.000 2.170 393 E HA 0.091 4.430 4.350 -0.019 0.000 0.191 393 E C 1.713 178.234 176.600 -0.132 0.000 0.981 393 E CA 0.468 56.808 56.400 -0.100 0.000 0.830 393 E CB -0.435 29.225 29.700 -0.066 0.000 0.775 393 E HN 0.608 nan 8.360 nan 0.000 0.470 394 Y N 1.849 121.926 120.300 -0.370 0.000 2.145 394 Y HA -0.096 4.445 4.550 -0.015 0.000 0.286 394 Y C -0.811 174.950 175.900 -0.233 0.000 1.145 394 Y CA 1.409 59.281 58.100 -0.380 0.000 1.148 394 Y CB -1.074 36.888 38.460 -0.831 0.000 0.981 394 Y HN 0.069 nan 8.280 nan 0.000 0.507 395 P HA -0.175 nan 4.420 nan 0.000 0.218 395 P C 1.054 178.267 177.300 -0.144 0.000 1.148 395 P CA 2.200 65.197 63.100 -0.173 0.000 0.822 395 P CB -0.048 31.591 31.700 -0.102 0.000 0.784 396 K N -0.823 119.500 120.400 -0.129 0.000 2.148 396 K HA -0.092 4.217 4.320 -0.019 0.000 0.204 396 K C 2.070 178.640 176.600 -0.050 0.000 1.050 396 K CA 1.891 58.136 56.287 -0.069 0.000 0.942 396 K CB -0.829 31.633 32.500 -0.062 0.000 0.724 396 K HN 0.309 nan 8.250 nan 0.000 0.446 397 T N -0.487 113.950 114.554 -0.195 0.000 2.915 397 T HA -0.058 4.280 4.350 -0.019 0.000 0.269 397 T C 1.732 176.528 174.700 0.160 0.000 1.071 397 T CA 0.811 62.811 62.100 -0.168 0.000 1.132 397 T CB 0.068 68.765 68.868 -0.284 0.000 0.878 397 T HN -0.000 nan 8.240 nan 0.000 0.479 398 K N 0.155 120.520 120.400 -0.059 0.000 2.128 398 K HA 0.240 4.549 4.320 -0.019 0.000 0.202 398 K C 1.780 178.403 176.600 0.039 0.000 1.050 398 K CA 0.519 56.790 56.287 -0.026 0.000 0.966 398 K CB -0.142 32.276 32.500 -0.138 0.000 0.759 398 K HN 0.302 nan 8.250 nan 0.000 0.454 399 L N 0.614 121.855 121.223 0.029 0.000 2.515 399 L HA 0.068 4.396 4.340 -0.019 0.000 0.223 399 L C 1.156 178.059 176.870 0.055 0.000 1.079 399 L CA 0.707 55.565 54.840 0.029 0.000 0.857 399 L CB -0.018 42.042 42.059 0.002 0.000 1.050 399 L HN 0.145 nan 8.230 nan 0.000 0.476 400 T N -3.993 110.626 114.554 0.108 0.000 2.949 400 T HA 0.448 4.786 4.350 -0.019 0.000 0.287 400 T C -0.414 174.393 174.700 0.178 0.000 1.034 400 T CA -0.874 61.299 62.100 0.121 0.000 1.018 400 T CB 1.867 70.802 68.868 0.113 0.000 1.135 400 T HN -0.141 nan 8.240 nan 0.000 0.532 401 D N 2.098 122.556 120.400 0.097 0.000 2.277 401 D HA 0.337 4.966 4.640 -0.019 0.000 0.249 401 D C -0.227 176.149 176.300 0.128 0.000 1.134 401 D CA -0.119 53.886 54.000 0.008 0.000 0.863 401 D CB 0.596 41.377 40.800 -0.033 0.000 1.143 401 D HN 0.646 nan 8.370 nan 0.000 0.458 402 W N 1.225 122.529 121.300 0.007 0.000 3.029 402 W HA 0.388 5.046 4.660 -0.004 0.000 0.339 402 W C -0.567 175.968 176.519 0.027 0.000 1.198 402 W CA -0.750 56.608 57.345 0.021 0.000 1.148 402 W CB 0.814 30.281 29.460 0.012 0.000 1.451 402 W HN 0.121 nan 8.180 nan 0.000 0.564 403 D N 0.259 120.882 120.400 0.371 0.000 2.431 403 D HA 0.164 4.792 4.640 -0.019 0.000 0.235 403 D C -0.385 176.113 176.300 0.331 0.000 0.980 403 D CA 0.994 55.143 54.000 0.248 0.000 0.912 403 D CB 0.764 41.764 40.800 0.333 0.000 1.056 403 D HN 0.033 nan 8.370 nan 0.000 0.494 404 F N 0.525 120.749 119.950 0.457 0.000 2.551 404 F HA 0.361 4.876 4.527 -0.019 0.000 0.316 404 F C -0.285 175.570 175.800 0.092 0.000 1.089 404 F CA -0.993 57.216 58.000 0.348 0.000 0.915 404 F CB 2.586 41.719 39.000 0.221 0.000 1.186 404 F HN -0.428 nan 8.300 nan 0.000 0.456 405 V N 4.285 124.182 119.914 -0.028 0.000 2.328 405 V HA 0.346 4.455 4.120 -0.019 0.000 0.278 405 V C -0.566 175.428 176.094 -0.167 0.000 1.021 405 V CA -0.738 61.305 62.300 -0.429 0.000 0.838 405 V CB 1.457 32.630 31.823 -1.083 0.000 0.999 405 V HN 0.473 nan 8.190 nan 0.000 0.447 406 V N 4.816 124.657 119.914 -0.122 0.000 2.364 406 V HA 0.516 4.625 4.120 -0.019 0.000 0.272 406 V C 0.324 176.326 176.094 -0.154 0.000 1.036 406 V CA 0.070 62.301 62.300 -0.114 0.000 0.880 406 V CB 1.469 33.183 31.823 -0.181 0.000 0.991 406 V HN 0.911 nan 8.190 nan 0.000 0.460 407 T N 3.370 117.828 114.554 -0.160 0.000 2.912 407 T HA 0.558 4.896 4.350 -0.019 0.000 0.299 407 T C 0.150 174.853 174.700 0.005 0.000 1.052 407 T CA -0.061 61.959 62.100 -0.133 0.000 0.996 407 T CB 1.684 70.396 68.868 -0.261 0.000 1.070 407 T HN 0.883 nan 8.240 nan 0.000 0.465 408 T N 1.397 116.001 114.554 0.083 0.000 2.753 408 T HA 0.264 4.602 4.350 -0.019 0.000 0.309 408 T C 0.933 175.818 174.700 0.308 0.000 1.043 408 T CA -0.296 61.908 62.100 0.174 0.000 0.964 408 T CB 0.124 69.059 68.868 0.111 0.000 1.206 408 T HN 0.518 nan 8.240 nan 0.000 0.528 409 D N -0.384 120.185 120.400 0.281 0.000 2.354 409 D HA -0.053 4.576 4.640 -0.019 0.000 0.216 409 D C 1.717 178.138 176.300 0.202 0.000 0.970 409 D CA 0.309 54.471 54.000 0.269 0.000 0.905 409 D CB -0.386 40.513 40.800 0.165 0.000 0.903 409 D HN 0.559 nan 8.370 nan 0.000 0.508 410 I N 0.324 120.984 120.570 0.149 0.000 2.300 410 I HA -0.294 3.864 4.170 -0.019 0.000 0.252 410 I C 1.382 177.557 176.117 0.096 0.000 1.119 410 I CA 1.151 62.489 61.300 0.063 0.000 1.384 410 I CB 0.224 38.252 38.000 0.046 0.000 1.062 410 I HN -0.160 nan 8.210 nan 0.000 0.426 411 S N -0.386 115.475 115.700 0.267 0.000 2.540 411 S HA -0.011 4.447 4.470 -0.019 0.000 0.218 411 S C 1.437 176.358 174.600 0.536 0.000 0.977 411 S CA -0.055 58.373 58.200 0.379 0.000 0.918 411 S CB 0.141 63.626 63.200 0.475 0.000 0.806 411 S HN 0.484 nan 8.310 nan 0.000 0.496 412 E N 1.110 121.593 120.200 0.473 0.000 2.118 412 E HA -0.095 4.244 4.350 -0.019 0.000 0.195 412 E C 0.172 176.857 176.600 0.141 0.000 0.992 412 E CA 0.930 57.477 56.400 0.246 0.000 0.804 412 E CB 0.095 29.807 29.700 0.021 0.000 0.741 412 E HN 0.434 nan 8.360 nan 0.000 0.458 413 M N -1.545 118.093 119.600 0.063 0.000 2.578 413 M HA 0.362 4.831 4.480 -0.019 0.000 0.321 413 M C 0.830 177.124 176.300 -0.009 0.000 1.182 413 M CA 0.366 55.669 55.300 0.006 0.000 0.965 413 M CB 2.226 34.767 32.600 -0.098 0.000 1.694 413 M HN 0.176 nan 8.290 nan 0.000 0.461 414 G N 0.830 109.626 108.800 -0.006 0.000 2.328 414 G HA2 -0.272 3.676 3.960 -0.019 0.000 0.256 414 G HA3 -0.272 3.676 3.960 -0.019 0.000 0.256 414 G C 0.339 175.214 174.900 -0.043 0.000 1.014 414 G CA 0.234 45.314 45.100 -0.033 0.000 0.620 414 G HN 1.096 nan 8.290 nan 0.000 0.530 415 A N 0.287 123.069 122.820 -0.064 0.000 2.511 415 A HA 0.501 4.809 4.320 -0.019 0.000 0.242 415 A C 0.495 177.949 177.584 -0.217 0.000 1.069 415 A CA 0.393 52.280 52.037 -0.251 0.000 0.763 415 A CB 0.124 18.787 19.000 -0.561 0.000 1.001 415 A HN 0.421 nan 8.150 nan 0.000 0.498 416 N N 2.582 121.139 118.700 -0.238 0.000 3.044 416 N HA 0.236 4.965 4.740 -0.019 0.000 0.254 416 N C -0.509 174.964 175.510 -0.062 0.000 1.253 416 N CA 0.076 53.075 53.050 -0.086 0.000 0.944 416 N CB 0.510 38.988 38.487 -0.014 0.000 1.217 416 N HN 0.680 nan 8.380 nan 0.000 0.498 417 F N 1.119 121.182 119.950 0.189 0.000 2.748 417 F HA 0.087 4.601 4.527 -0.021 0.000 0.299 417 F C 0.739 176.708 175.800 0.283 0.000 1.154 417 F CA -0.255 57.907 58.000 0.270 0.000 1.446 417 F CB 0.298 39.493 39.000 0.326 0.000 1.112 417 F HN 0.062 nan 8.300 nan 0.000 0.584 418 R N -0.259 120.423 120.500 0.303 0.000 3.225 418 R HA -0.199 4.130 4.340 -0.019 0.000 0.245 418 R C -0.233 176.153 176.300 0.142 0.000 0.928 418 R CA 0.613 56.818 56.100 0.176 0.000 0.632 418 R CB -2.607 27.754 30.300 0.101 0.000 1.038 418 R HN 0.287 nan 8.270 nan 0.000 0.461 419 A N -0.764 122.190 122.820 0.223 0.000 2.282 419 A HA 0.816 5.125 4.320 -0.019 0.000 0.324 419 A C 1.275 178.945 177.584 0.142 0.000 1.119 419 A CA 0.072 52.209 52.037 0.166 0.000 0.880 419 A CB 1.265 20.463 19.000 0.331 0.000 1.294 419 A HN 0.268 nan 8.150 nan 0.000 0.493 420 G N -1.279 107.608 108.800 0.146 0.000 2.848 420 G HA2 0.389 4.338 3.960 -0.019 0.000 0.213 420 G HA3 0.389 4.338 3.960 -0.019 0.000 0.213 420 G C 0.508 175.529 174.900 0.201 0.000 1.101 420 G CA 0.167 45.386 45.100 0.198 0.000 0.778 420 G HN 0.729 nan 8.290 nan 0.000 0.536 421 R N -0.230 120.350 120.500 0.133 0.000 2.626 421 R HA 0.567 4.895 4.340 -0.019 0.000 0.274 421 R C -2.033 174.310 176.300 0.072 0.000 1.031 421 R CA -0.372 55.724 56.100 -0.007 0.000 0.898 421 R CB 2.382 32.439 30.300 -0.405 0.000 1.222 421 R HN -0.085 nan 8.270 nan 0.000 0.455 422 V N 5.671 125.665 119.914 0.134 0.000 2.459 422 V HA 0.475 4.583 4.120 -0.019 0.000 0.295 422 V C -0.076 176.053 176.094 0.058 0.000 1.029 422 V CA -0.659 61.769 62.300 0.213 0.000 0.874 422 V CB 1.795 33.894 31.823 0.461 0.000 0.985 422 V HN 0.635 nan 8.190 nan 0.000 0.438 423 I N 4.068 124.630 120.570 -0.012 0.000 2.339 423 I HA 0.432 4.591 4.170 -0.019 0.000 0.290 423 I C -0.814 175.254 176.117 -0.081 0.000 0.994 423 I CA -0.130 61.026 61.300 -0.240 0.000 1.191 423 I CB 1.545 39.114 38.000 -0.719 0.000 1.343 423 I HN 0.554 nan 8.210 nan 0.000 0.458 424 D N 9.085 129.441 120.400 -0.074 0.000 2.358 424 D HA 0.282 4.911 4.640 -0.019 0.000 0.253 424 D C -1.927 174.418 176.300 0.075 0.000 1.288 424 D CA -2.042 52.023 54.000 0.108 0.000 0.950 424 D CB 1.977 42.891 40.800 0.192 0.000 1.197 424 D HN 0.143 nan 8.370 nan 0.000 0.550 425 P HA -0.052 nan 4.420 nan 0.000 0.234 425 P C 0.024 177.400 177.300 0.127 0.000 1.167 425 P CA 0.214 63.384 63.100 0.118 0.000 0.763 425 P CB 0.183 31.985 31.700 0.169 0.000 0.835 426 R N -1.085 119.496 120.500 0.135 0.000 3.641 426 R HA -0.152 4.176 4.340 -0.019 0.000 0.286 426 R C -0.132 176.226 176.300 0.097 0.000 1.153 426 R CA 0.642 56.811 56.100 0.114 0.000 0.775 426 R CB -1.551 28.834 30.300 0.141 0.000 1.215 426 R HN 0.394 nan 8.270 nan 0.000 0.474 427 R N -0.512 120.048 120.500 0.100 0.000 2.584 427 R HA 0.580 4.908 4.340 -0.019 0.000 0.276 427 R C -0.697 175.651 176.300 0.080 0.000 1.046 427 R CA -0.172 55.979 56.100 0.085 0.000 0.906 427 R CB 2.241 32.590 30.300 0.083 0.000 1.215 427 R HN 0.357 nan 8.270 nan 0.000 0.449 428 C N -0.034 119.302 119.300 0.059 0.000 3.306 428 C HA 0.552 5.000 4.460 -0.019 0.000 0.335 428 C C -0.877 174.116 174.990 0.005 0.000 1.382 428 C CA -1.213 57.829 59.018 0.039 0.000 1.254 428 C CB 0.407 28.173 27.740 0.043 0.000 1.555 428 C HN 0.765 nan 8.230 nan 0.000 0.463 429 L N 1.657 122.869 121.223 -0.018 0.000 2.380 429 L HA 0.531 4.860 4.340 -0.019 0.000 0.273 429 L C 0.065 176.865 176.870 -0.117 0.000 1.138 429 L CA 0.422 55.228 54.840 -0.057 0.000 0.832 429 L CB 0.700 42.725 42.059 -0.056 0.000 1.124 429 L HN 0.683 nan 8.230 nan 0.000 0.454 430 K N 3.638 123.929 120.400 -0.181 0.000 2.378 430 K HA 0.468 4.776 4.320 -0.019 0.000 0.252 430 K C -2.595 173.823 176.600 -0.304 0.000 0.931 430 K CA -1.747 54.341 56.287 -0.332 0.000 0.794 430 K CB 2.011 34.094 32.500 -0.694 0.000 1.181 430 K HN 0.085 nan 8.250 nan 0.000 0.425 431 P HA 0.127 nan 4.420 nan 0.000 0.271 431 P C -1.061 176.076 177.300 -0.272 0.000 1.226 431 P CA -0.421 62.520 63.100 -0.266 0.000 0.765 431 P CB 0.764 32.318 31.700 -0.243 0.000 0.835 432 V N 5.569 125.346 119.914 -0.228 0.000 2.588 432 V HA 0.348 4.457 4.120 -0.019 0.000 0.304 432 V C 0.279 176.234 176.094 -0.231 0.000 1.042 432 V CA -0.686 61.511 62.300 -0.171 0.000 0.877 432 V CB 1.939 33.707 31.823 -0.091 0.000 0.996 432 V HN 0.393 nan 8.190 nan 0.000 0.425 433 I N 5.529 125.962 120.570 -0.228 0.000 2.396 433 I HA 0.285 4.444 4.170 -0.019 0.000 0.289 433 I C -0.271 175.762 176.117 -0.140 0.000 1.056 433 I CA -0.001 61.129 61.300 -0.283 0.000 1.365 433 I CB 0.650 38.499 38.000 -0.253 0.000 1.407 433 I HN 0.331 nan 8.210 nan 0.000 0.509 434 L N 6.265 127.410 121.223 -0.131 0.000 2.307 434 L HA 0.360 4.688 4.340 -0.019 0.000 0.282 434 L C 1.026 177.901 176.870 0.009 0.000 1.051 434 L CA -0.227 54.586 54.840 -0.044 0.000 0.804 434 L CB 1.519 43.557 42.059 -0.034 0.000 1.197 434 L HN 0.690 nan 8.230 nan 0.000 0.431 435 T N -3.609 110.964 114.554 0.032 0.000 3.003 435 T HA 0.123 4.461 4.350 -0.019 0.000 0.261 435 T C 0.241 174.977 174.700 0.059 0.000 1.003 435 T CA -0.426 61.713 62.100 0.064 0.000 0.917 435 T CB -0.044 68.863 68.868 0.065 0.000 1.084 435 T HN 0.388 nan 8.240 nan 0.000 0.522 436 D N 2.268 122.693 120.400 0.043 0.000 2.358 436 D HA 0.505 5.134 4.640 -0.019 0.000 0.258 436 D C 1.130 177.459 176.300 0.048 0.000 1.223 436 D CA 1.525 55.550 54.000 0.040 0.000 0.886 436 D CB 0.288 41.105 40.800 0.029 0.000 1.120 436 D HN 0.607 nan 8.370 nan 0.000 0.482 437 G N 3.386 112.217 108.800 0.053 0.000 2.698 437 G HA2 -0.207 3.742 3.960 -0.019 0.000 0.233 437 G HA3 -0.207 3.742 3.960 -0.019 0.000 0.233 437 G C -2.296 172.655 174.900 0.084 0.000 1.352 437 G CA -1.306 43.830 45.100 0.059 0.000 0.879 437 G HN 0.461 nan 8.290 nan 0.000 0.567 438 P HA 0.294 nan 4.420 nan 0.000 0.265 438 P C 0.156 177.567 177.300 0.186 0.000 1.193 438 P CA 0.256 63.438 63.100 0.137 0.000 0.765 438 P CB 0.639 32.409 31.700 0.118 0.000 0.823 439 E N 3.787 124.146 120.200 0.264 0.000 2.415 439 E HA 0.067 4.406 4.350 -0.019 0.000 0.263 439 E C 0.039 176.885 176.600 0.409 0.000 0.995 439 E CA -0.194 56.400 56.400 0.325 0.000 0.915 439 E CB 0.337 30.300 29.700 0.437 0.000 0.951 439 E HN 0.385 nan 8.360 nan 0.000 0.449 440 R N 0.943 121.498 120.500 0.091 0.000 2.716 440 R HA 0.518 4.847 4.340 -0.019 0.000 0.271 440 R C -1.794 174.182 176.300 -0.540 0.000 1.028 440 R CA -0.978 55.031 56.100 -0.151 0.000 0.883 440 R CB 1.098 31.436 30.300 0.063 0.000 1.250 440 R HN 0.233 nan 8.270 nan 0.000 0.465 441 V N 2.846 122.358 119.914 -0.670 0.000 2.417 441 V HA 0.463 4.572 4.120 -0.019 0.000 0.291 441 V C 0.323 176.237 176.094 -0.299 0.000 1.024 441 V CA -0.663 61.291 62.300 -0.578 0.000 0.861 441 V CB 1.276 32.667 31.823 -0.719 0.000 0.985 441 V HN 0.694 nan 8.190 nan 0.000 0.436 442 I N 2.617 123.047 120.570 -0.234 0.000 2.863 442 I HA 0.661 4.820 4.170 -0.019 0.000 0.311 442 I C -0.849 175.159 176.117 -0.181 0.000 1.026 442 I CA -0.969 60.234 61.300 -0.160 0.000 1.077 442 I CB 1.919 39.867 38.000 -0.087 0.000 1.262 442 I HN 0.360 nan 8.210 nan 0.000 0.461 443 L N 4.014 125.144 121.223 -0.156 0.000 2.264 443 L HA 0.631 4.960 4.340 -0.019 0.000 0.287 443 L C 0.232 177.046 176.870 -0.094 0.000 1.039 443 L CA -0.415 54.340 54.840 -0.142 0.000 0.829 443 L CB 1.234 43.208 42.059 -0.141 0.000 1.211 443 L HN 0.856 nan 8.230 nan 0.000 0.427 444 A N 2.905 125.667 122.820 -0.097 0.000 2.303 444 A HA 0.900 5.209 4.320 -0.019 0.000 0.317 444 A C 0.522 178.082 177.584 -0.040 0.000 1.149 444 A CA 0.462 52.466 52.037 -0.056 0.000 0.822 444 A CB 1.158 20.131 19.000 -0.045 0.000 1.131 444 A HN 0.899 nan 8.150 nan 0.000 0.493 445 G N 1.229 110.023 108.800 -0.011 0.000 2.408 445 G HA2 0.055 4.003 3.960 -0.019 0.000 0.204 445 G HA3 0.055 4.003 3.960 -0.019 0.000 0.204 445 G C -2.789 172.117 174.900 0.010 0.000 1.186 445 G CA -0.368 44.736 45.100 0.006 0.000 1.139 445 G HN 0.872 nan 8.290 nan 0.000 0.563 446 P HA 0.488 nan 4.420 nan 0.000 0.266 446 P C 0.116 177.437 177.300 0.036 0.000 1.195 446 P CA 0.179 63.294 63.100 0.024 0.000 0.768 446 P CB 0.286 32.008 31.700 0.037 0.000 0.838 447 I N -0.310 120.285 120.570 0.041 0.000 2.740 447 I HA 0.595 4.753 4.170 -0.019 0.000 0.303 447 I C -2.725 173.436 176.117 0.073 0.000 1.044 447 I CA -3.608 57.728 61.300 0.061 0.000 1.064 447 I CB 1.988 40.036 38.000 0.079 0.000 1.249 447 I HN 0.042 nan 8.210 nan 0.000 0.433 448 P HA 0.002 nan 4.420 nan 0.000 0.264 448 P C 0.054 177.403 177.300 0.082 0.000 1.183 448 P CA -0.125 63.020 63.100 0.076 0.000 0.763 448 P CB 0.479 32.220 31.700 0.068 0.000 0.807 449 V N 0.932 120.889 119.914 0.071 0.000 3.376 449 V HA 0.274 4.383 4.120 -0.019 0.000 0.303 449 V C 0.621 176.745 176.094 0.051 0.000 1.100 449 V CA -0.225 62.114 62.300 0.066 0.000 1.126 449 V CB -0.368 31.476 31.823 0.035 0.000 1.085 449 V HN 0.692 nan 8.190 nan 0.000 0.480 450 T N -0.528 114.060 114.554 0.056 0.000 2.860 450 T HA 0.345 4.683 4.350 -0.019 0.000 0.299 450 T C -1.600 173.085 174.700 -0.025 0.000 1.045 450 T CA -0.925 61.195 62.100 0.034 0.000 1.071 450 T CB 0.762 69.671 68.868 0.069 0.000 0.985 450 T HN 0.634 nan 8.240 nan 0.000 0.537 451 P HA -0.074 nan 4.420 nan 0.000 0.216 451 P C 1.630 178.843 177.300 -0.144 0.000 1.150 451 P CA 1.546 64.572 63.100 -0.124 0.000 0.843 451 P CB -0.301 31.336 31.700 -0.106 0.000 0.787 452 A N -0.860 121.905 122.820 -0.091 0.000 1.877 452 A HA -0.172 4.136 4.320 -0.019 0.000 0.216 452 A C 2.426 179.936 177.584 -0.123 0.000 1.186 452 A CA 2.136 54.100 52.037 -0.122 0.000 0.620 452 A CB -1.531 17.425 19.000 -0.073 0.000 0.822 452 A HN 0.108 nan 8.150 nan 0.000 0.443 453 S N -0.355 115.311 115.700 -0.056 0.000 2.356 453 S HA -0.065 4.394 4.470 -0.019 0.000 0.223 453 S C 2.326 176.842 174.600 -0.139 0.000 1.032 453 S CA 1.262 59.425 58.200 -0.062 0.000 1.005 453 S CB -0.471 62.719 63.200 -0.016 0.000 0.867 453 S HN 0.798 nan 8.310 nan 0.000 0.449 454 A N 1.391 124.125 122.820 -0.144 0.000 1.908 454 A HA 0.050 4.359 4.320 -0.019 0.000 0.218 454 A C 2.329 179.731 177.584 -0.303 0.000 1.181 454 A CA 1.820 53.749 52.037 -0.181 0.000 0.627 454 A CB -1.053 17.826 19.000 -0.202 0.000 0.818 454 A HN 0.533 nan 8.150 nan 0.000 0.445 455 A N -1.335 121.295 122.820 -0.316 0.000 1.930 455 A HA -0.140 4.168 4.320 -0.019 0.000 0.217 455 A C 2.137 179.579 177.584 -0.237 0.000 1.175 455 A CA 1.510 53.350 52.037 -0.328 0.000 0.627 455 A CB -0.385 18.452 19.000 -0.271 0.000 0.815 455 A HN 0.522 nan 8.150 nan 0.000 0.443 456 Q N -0.217 119.470 119.800 -0.189 0.000 2.046 456 Q HA -0.112 4.217 4.340 -0.019 0.000 0.200 456 Q C 2.271 178.214 176.000 -0.095 0.000 0.975 456 Q CA 1.391 57.123 55.803 -0.118 0.000 0.836 456 Q CB -0.327 28.364 28.738 -0.078 0.000 0.896 456 Q HN 0.695 nan 8.270 nan 0.000 0.428 457 R N 0.373 120.753 120.500 -0.200 0.000 2.073 457 R HA -0.095 4.234 4.340 -0.019 0.000 0.234 457 R C 2.419 178.763 176.300 0.073 0.000 1.134 457 R CA 1.302 57.262 56.100 -0.232 0.000 0.952 457 R CB -0.319 29.663 30.300 -0.531 0.000 0.850 457 R HN 0.143 nan 8.270 nan 0.000 0.433 458 R N 0.554 120.963 120.500 -0.151 0.000 2.105 458 R HA -0.111 4.217 4.340 -0.019 0.000 0.239 458 R C 2.080 178.329 176.300 -0.085 0.000 1.135 458 R CA 1.709 57.590 56.100 -0.364 0.000 0.967 458 R CB -0.489 29.169 30.300 -1.070 0.000 0.861 458 R HN 0.324 nan 8.270 nan 0.000 0.442 459 G N 0.323 109.087 108.800 -0.060 0.000 2.586 459 G HA2 -0.184 3.765 3.960 -0.019 0.000 0.215 459 G HA3 -0.184 3.765 3.960 -0.019 0.000 0.215 459 G C 1.079 176.046 174.900 0.113 0.000 1.128 459 G CA -0.068 45.043 45.100 0.019 0.000 0.774 459 G HN 0.200 nan 8.290 nan 0.000 0.543 460 R N -0.105 120.516 120.500 0.201 0.000 2.189 460 R HA 0.063 4.392 4.340 -0.019 0.000 0.218 460 R C 1.001 177.462 176.300 0.267 0.000 1.074 460 R CA 0.405 56.684 56.100 0.298 0.000 0.991 460 R CB -0.613 29.982 30.300 0.491 0.000 0.883 460 R HN 0.617 nan 8.270 nan 0.000 0.457 461 I N -5.313 115.388 120.570 0.217 0.000 3.264 461 I HA 0.667 4.826 4.170 -0.019 0.000 0.309 461 I C 1.008 177.205 176.117 0.133 0.000 1.099 461 I CA -0.779 60.633 61.300 0.187 0.000 0.989 461 I CB 1.056 39.178 38.000 0.204 0.000 1.250 461 I HN 0.087 nan 8.210 nan 0.000 0.478 462 G N 0.994 109.865 108.800 0.119 0.000 2.179 462 G HA2 -0.277 3.671 3.960 -0.019 0.000 0.257 462 G HA3 -0.277 3.671 3.960 -0.019 0.000 0.257 462 G C 0.874 175.828 174.900 0.089 0.000 1.010 462 G CA 0.691 45.846 45.100 0.090 0.000 0.736 462 G HN 0.763 nan 8.290 nan 0.000 0.513 463 R N -0.698 119.863 120.500 0.100 0.000 2.254 463 R HA 0.085 4.413 4.340 -0.019 0.000 0.195 463 R C 0.654 177.003 176.300 0.082 0.000 0.957 463 R CA 0.388 56.546 56.100 0.097 0.000 1.024 463 R CB 0.204 30.567 30.300 0.104 0.000 0.952 463 R HN 0.281 nan 8.270 nan 0.000 0.484 464 N N 1.249 119.994 118.700 0.075 0.000 2.511 464 N HA 0.130 4.859 4.740 -0.019 0.000 0.249 464 N C -2.007 173.533 175.510 0.051 0.000 0.971 464 N CA -2.516 50.570 53.050 0.060 0.000 0.938 464 N CB 1.580 40.100 38.487 0.055 0.000 1.131 464 N HN -0.214 nan 8.380 nan 0.000 0.505 465 P HA -0.138 nan 4.420 nan 0.000 0.218 465 P C 0.584 177.903 177.300 0.031 0.000 1.146 465 P CA 0.999 64.123 63.100 0.039 0.000 0.813 465 P CB 0.224 31.947 31.700 0.038 0.000 0.778 466 A N -1.091 121.746 122.820 0.029 0.000 2.208 466 A HA -0.036 4.273 4.320 -0.019 0.000 0.209 466 A C 1.347 178.944 177.584 0.022 0.000 1.161 466 A CA 0.268 52.319 52.037 0.022 0.000 0.782 466 A CB -0.691 18.320 19.000 0.017 0.000 0.816 466 A HN 0.224 nan 8.150 nan 0.000 0.477 467 Q N 0.166 119.984 119.800 0.030 0.000 2.413 467 Q HA 0.295 4.624 4.340 -0.019 0.000 0.258 467 Q C -0.276 175.749 176.000 0.041 0.000 1.037 467 Q CA -0.221 55.602 55.803 0.034 0.000 0.764 467 Q CB 0.761 29.522 28.738 0.039 0.000 1.217 467 Q HN 0.504 nan 8.270 nan 0.000 0.490 468 E N 2.209 122.430 120.200 0.036 0.000 2.460 468 E HA 0.009 4.348 4.350 -0.019 0.000 0.200 468 E C -0.364 176.263 176.600 0.046 0.000 1.011 468 E CA 0.205 56.627 56.400 0.037 0.000 0.912 468 E CB 0.714 30.430 29.700 0.026 0.000 0.953 468 E HN 0.582 nan 8.360 nan 0.000 0.494 469 D N 1.637 122.071 120.400 0.057 0.000 2.615 469 D HA 0.070 4.699 4.640 -0.019 0.000 0.236 469 D C -0.578 175.786 176.300 0.107 0.000 1.233 469 D CA 0.026 54.069 54.000 0.073 0.000 0.829 469 D CB 0.232 41.074 40.800 0.069 0.000 1.024 469 D HN 0.003 nan 8.370 nan 0.000 0.490 470 D N 1.277 121.739 120.400 0.103 0.000 2.399 470 D HA 0.135 4.763 4.640 -0.019 0.000 0.241 470 D C 0.526 176.896 176.300 0.116 0.000 1.133 470 D CA 0.486 54.561 54.000 0.125 0.000 0.890 470 D CB 1.099 41.972 40.800 0.121 0.000 1.201 470 D HN 0.031 nan 8.370 nan 0.000 0.432 471 Q N 0.570 120.434 119.800 0.107 0.000 2.375 471 Q HA 0.390 4.719 4.340 -0.019 0.000 0.271 471 Q C -1.286 174.808 176.000 0.155 0.000 1.074 471 Q CA -0.953 54.898 55.803 0.079 0.000 0.808 471 Q CB 2.531 31.243 28.738 -0.043 0.000 1.327 471 Q HN 0.474 nan 8.270 nan 0.000 0.441 472 Y N 1.736 122.073 120.300 0.062 0.000 2.376 472 Y HA 0.446 4.984 4.550 -0.020 0.000 0.326 472 Y C -1.465 174.527 175.900 0.154 0.000 0.970 472 Y CA -0.808 57.364 58.100 0.122 0.000 1.248 472 Y CB 0.925 39.487 38.460 0.170 0.000 1.117 472 Y HN 0.378 nan 8.280 nan 0.000 0.476 473 V N 8.874 128.584 119.914 -0.339 0.000 2.350 473 V HA 0.400 4.508 4.120 -0.019 0.000 0.276 473 V C -0.436 175.375 176.094 -0.471 0.000 1.028 473 V CA -0.507 61.557 62.300 -0.393 0.000 0.860 473 V CB -0.096 31.500 31.823 -0.378 0.000 0.990 473 V HN 0.629 nan 8.190 nan 0.000 0.453 474 F N 2.269 121.895 119.950 -0.540 0.000 2.631 474 F HA 0.906 5.421 4.527 -0.020 0.000 0.328 474 F C -0.253 175.443 175.800 -0.175 0.000 1.067 474 F CA -1.312 56.453 58.000 -0.392 0.000 0.969 474 F CB 2.128 40.919 39.000 -0.349 0.000 1.332 474 F HN 0.275 nan 8.300 nan 0.000 0.490 475 S N 1.020 116.730 115.700 0.016 0.000 2.736 475 S HA 0.679 5.137 4.470 -0.019 0.000 0.285 475 S C -0.429 174.253 174.600 0.136 0.000 1.163 475 S CA 0.257 58.434 58.200 -0.038 0.000 1.025 475 S CB 0.350 63.533 63.200 -0.028 0.000 1.030 475 S HN 2.146 nan 8.310 nan 0.000 0.486 476 G N 4.074 112.959 108.800 0.143 0.000 2.746 476 G HA2 -0.094 3.855 3.960 -0.019 0.000 0.685 476 G HA3 -0.094 3.855 3.960 -0.019 0.000 0.685 476 G C -1.397 173.657 174.900 0.257 0.000 1.350 476 G CA -0.696 44.506 45.100 0.171 0.000 0.837 476 G HN 0.654 nan 8.290 nan 0.000 0.564 477 D N 1.227 121.729 120.400 0.171 0.000 2.283 477 D HA 0.606 5.235 4.640 -0.019 0.000 0.248 477 D C -1.626 174.723 176.300 0.081 0.000 1.072 477 D CA -0.600 53.481 54.000 0.135 0.000 0.929 477 D CB 1.188 42.050 40.800 0.103 0.000 1.182 477 D HN 0.310 nan 8.370 nan 0.000 0.433 478 P HA 0.293 nan 4.420 nan 0.000 0.276 478 P C -0.786 176.527 177.300 0.021 0.000 1.261 478 P CA -0.715 62.392 63.100 0.011 0.000 0.800 478 P CB 0.684 32.353 31.700 -0.050 0.000 1.066 479 L N 1.156 122.395 121.223 0.027 0.000 2.345 479 L HA 0.350 4.678 4.340 -0.019 0.000 0.274 479 L C 1.228 178.109 176.870 0.019 0.000 0.999 479 L CA -0.245 54.611 54.840 0.026 0.000 0.849 479 L CB 0.752 42.835 42.059 0.040 0.000 1.220 479 L HN 0.290 nan 8.230 nan 0.000 0.422 480 K N 2.881 123.286 120.400 0.008 0.000 2.026 480 K HA -0.073 4.236 4.320 -0.019 0.000 0.208 480 K C 0.639 177.242 176.600 0.005 0.000 1.048 480 K CA 0.719 57.012 56.287 0.009 0.000 0.929 480 K CB 0.103 32.603 32.500 0.001 0.000 0.713 480 K HN 0.634 nan 8.250 nan 0.000 0.439 481 N N 2.427 121.118 118.700 -0.014 0.000 2.406 481 N HA -0.087 4.642 4.740 -0.019 0.000 0.274 481 N C -0.903 174.541 175.510 -0.110 0.000 1.249 481 N CA 0.374 53.401 53.050 -0.039 0.000 0.951 481 N CB 0.603 39.070 38.487 -0.034 0.000 1.241 481 N HN 0.261 nan 8.380 nan 0.000 0.485 482 D N 1.642 121.967 120.400 -0.125 0.000 2.593 482 D HA 0.054 4.682 4.640 -0.019 0.000 0.241 482 D C 0.327 176.521 176.300 -0.175 0.000 1.257 482 D CA -0.082 53.638 54.000 -0.467 0.000 0.828 482 D CB -0.178 40.422 40.800 -0.332 0.000 1.049 482 D HN 0.498 nan 8.370 nan 0.000 0.490 483 E N 0.559 120.738 120.200 -0.035 0.000 2.274 483 E HA -0.122 4.216 4.350 -0.019 0.000 0.194 483 E C 0.842 177.494 176.600 0.086 0.000 0.996 483 E CA 1.143 57.576 56.400 0.054 0.000 0.840 483 E CB 0.183 29.856 29.700 -0.046 0.000 0.772 483 E HN 0.403 nan 8.360 nan 0.000 0.491 484 D N -0.628 119.785 120.400 0.022 0.000 2.340 484 D HA -0.081 4.548 4.640 -0.019 0.000 0.220 484 D C 0.037 176.395 176.300 0.097 0.000 1.039 484 D CA 0.059 54.093 54.000 0.056 0.000 0.866 484 D CB -0.518 40.308 40.800 0.044 0.000 0.913 484 D HN 0.232 nan 8.370 nan 0.000 0.523 485 H N -0.043 118.957 119.070 -0.116 0.000 2.764 485 H HA 0.336 4.880 4.556 -0.019 0.000 0.341 485 H C 1.127 176.205 175.328 -0.416 0.000 1.072 485 H CA -0.140 55.700 56.048 -0.346 0.000 1.444 485 H CB 1.681 31.058 29.762 -0.641 0.000 1.458 485 H HN 0.119 nan 8.280 nan 0.000 0.572 486 A N 3.468 126.131 122.820 -0.263 0.000 2.070 486 A HA -0.195 4.113 4.320 -0.019 0.000 0.220 486 A C 1.992 179.450 177.584 -0.211 0.000 1.159 486 A CA 1.447 53.354 52.037 -0.218 0.000 0.656 486 A CB -0.808 18.055 19.000 -0.228 0.000 0.800 486 A HN 0.950 nan 8.150 nan 0.000 0.453 487 H N -3.333 115.588 119.070 -0.248 0.000 2.456 487 H HA -0.187 4.357 4.556 -0.019 0.000 0.296 487 H C 1.879 177.019 175.328 -0.313 0.000 1.079 487 H CA 1.210 57.042 56.048 -0.361 0.000 1.322 487 H CB -0.495 28.950 29.762 -0.529 0.000 1.388 487 H HN 0.741 nan 8.280 nan 0.000 0.538 488 W N 1.987 123.324 121.300 0.062 0.000 2.409 488 W HA -0.068 4.581 4.660 -0.019 0.000 0.299 488 W C 2.673 179.198 176.519 0.010 0.000 1.203 488 W CA 1.049 58.444 57.345 0.084 0.000 1.298 488 W CB -0.155 29.329 29.460 0.041 0.000 1.127 488 W HN 0.090 nan 8.180 nan 0.000 0.528 489 T N 0.267 114.916 114.554 0.159 0.000 2.777 489 T HA -0.169 4.170 4.350 -0.019 0.000 0.266 489 T C 1.336 175.924 174.700 -0.186 0.000 1.040 489 T CA 1.514 63.613 62.100 -0.002 0.000 1.141 489 T CB -0.307 68.553 68.868 -0.013 0.000 0.868 489 T HN 0.199 nan 8.240 nan 0.000 0.444 490 E N 0.989 121.123 120.200 -0.110 0.000 2.150 490 E HA -0.016 4.322 4.350 -0.019 0.000 0.193 490 E C 2.476 179.026 176.600 -0.084 0.000 0.985 490 E CA 0.778 57.106 56.400 -0.119 0.000 0.814 490 E CB -0.159 29.510 29.700 -0.051 0.000 0.752 490 E HN 0.462 nan 8.360 nan 0.000 0.466 491 A N 1.496 124.303 122.820 -0.022 0.000 1.930 491 A HA -0.173 4.136 4.320 -0.019 0.000 0.217 491 A C 2.002 179.607 177.584 0.033 0.000 1.175 491 A CA 1.100 53.151 52.037 0.023 0.000 0.627 491 A CB -0.110 18.947 19.000 0.095 0.000 0.815 491 A HN -0.048 nan 8.150 nan 0.000 0.443 492 K N -0.673 119.740 120.400 0.020 0.000 2.097 492 K HA 0.016 4.324 4.320 -0.019 0.000 0.205 492 K C 1.980 178.562 176.600 -0.030 0.000 1.050 492 K CA 1.361 57.688 56.287 0.066 0.000 0.938 492 K CB -0.416 32.210 32.500 0.211 0.000 0.718 492 K HN 0.591 nan 8.250 nan 0.000 0.442 493 M N 0.479 119.844 119.600 -0.391 0.000 2.159 493 M HA -0.161 4.307 4.480 -0.019 0.000 0.263 493 M C 2.135 178.419 176.300 -0.026 0.000 1.063 493 M CA 1.430 56.438 55.300 -0.487 0.000 1.110 493 M CB -0.271 31.905 32.600 -0.707 0.000 1.374 493 M HN 0.023 nan 8.290 nan 0.000 0.411 494 L N -0.753 120.517 121.223 0.079 0.000 2.044 494 L HA -0.183 4.146 4.340 -0.019 0.000 0.205 494 L C 2.397 179.329 176.870 0.102 0.000 1.075 494 L CA 0.686 55.623 54.840 0.163 0.000 0.747 494 L CB -0.641 41.459 42.059 0.069 0.000 0.903 494 L HN 0.266 nan 8.230 nan 0.000 0.435 495 L N -0.104 121.158 121.223 0.066 0.000 2.201 495 L HA -0.156 4.172 4.340 -0.019 0.000 0.212 495 L C 1.748 178.632 176.870 0.024 0.000 1.105 495 L CA 1.658 56.532 54.840 0.057 0.000 0.775 495 L CB -0.611 41.497 42.059 0.081 0.000 0.913 495 L HN 0.164 nan 8.230 nan 0.000 0.440 496 D N -0.500 119.926 120.400 0.044 0.000 2.350 496 D HA -0.087 4.542 4.640 -0.019 0.000 0.216 496 D C 1.145 177.407 176.300 -0.064 0.000 0.968 496 D CA 0.734 54.738 54.000 0.006 0.000 0.894 496 D CB -0.063 40.798 40.800 0.102 0.000 0.909 496 D HN 0.415 nan 8.370 nan 0.000 0.520 497 N N -0.169 118.532 118.700 0.001 0.000 2.204 497 N HA 0.148 4.876 4.740 -0.019 0.000 0.219 497 N C -0.086 175.465 175.510 0.069 0.000 1.151 497 N CA -0.034 53.053 53.050 0.062 0.000 0.867 497 N CB 1.647 40.265 38.487 0.218 0.000 1.043 497 N HN 0.190 nan 8.380 nan 0.000 0.516 498 I N 0.685 121.221 120.570 -0.056 0.000 2.460 498 I HA 0.308 4.467 4.170 -0.019 0.000 0.298 498 I C -0.902 175.152 176.117 -0.104 0.000 0.989 498 I CA -0.734 60.576 61.300 0.017 0.000 1.173 498 I CB 1.058 39.065 38.000 0.010 0.000 1.338 498 I HN -0.140 nan 8.210 nan 0.000 0.456 499 Y N 1.897 122.251 120.300 0.089 0.000 2.536 499 Y HA 0.456 4.994 4.550 -0.019 0.000 0.347 499 Y C 0.553 176.559 175.900 0.178 0.000 1.000 499 Y CA -1.048 57.118 58.100 0.110 0.000 1.051 499 Y CB 1.965 40.466 38.460 0.069 0.000 1.259 499 Y HN 0.535 nan 8.280 nan 0.000 0.468 500 T N -1.064 113.677 114.554 0.311 0.000 2.899 500 T HA 0.269 4.608 4.350 -0.019 0.000 0.284 500 T C -1.947 172.874 174.700 0.201 0.000 1.004 500 T CA -2.026 60.230 62.100 0.260 0.000 1.043 500 T CB 1.610 70.552 68.868 0.122 0.000 1.013 500 T HN 0.436 nan 8.240 nan 0.000 0.518 501 P HA 0.009 nan 4.420 nan 0.000 0.223 501 P C 0.778 178.122 177.300 0.075 0.000 1.151 501 P CA 0.824 63.982 63.100 0.098 0.000 0.787 501 P CB 0.108 31.854 31.700 0.077 0.000 0.788 502 E N -0.620 119.625 120.200 0.075 0.000 2.418 502 E HA 0.121 4.459 4.350 -0.019 0.000 0.197 502 E C 1.572 178.215 176.600 0.072 0.000 1.026 502 E CA 1.068 57.502 56.400 0.058 0.000 0.862 502 E CB -0.803 28.923 29.700 0.043 0.000 0.799 502 E HN 0.336 nan 8.360 nan 0.000 0.518 503 G N -0.031 108.836 108.800 0.112 0.000 2.179 503 G HA2 -0.259 3.690 3.960 -0.019 0.000 0.220 503 G HA3 -0.259 3.690 3.960 -0.019 0.000 0.220 503 G C 0.268 175.273 174.900 0.175 0.000 0.990 503 G CA -0.141 45.051 45.100 0.154 0.000 0.646 503 G HN 0.220 nan 8.290 nan 0.000 0.517 504 I N 2.801 123.443 120.570 0.120 0.000 2.638 504 I HA 0.237 4.395 4.170 -0.019 0.000 0.286 504 I C 0.985 177.128 176.117 0.043 0.000 1.088 504 I CA -0.827 60.515 61.300 0.070 0.000 1.397 504 I CB 0.693 38.715 38.000 0.038 0.000 1.414 504 I HN -0.013 nan 8.210 nan 0.000 0.566 505 I N 6.463 127.032 120.570 -0.002 0.000 2.436 505 I HA 0.233 4.392 4.170 -0.019 0.000 0.289 505 I C -2.204 173.903 176.117 -0.016 0.000 1.083 505 I CA -2.223 59.045 61.300 -0.054 0.000 1.372 505 I CB -0.673 37.295 38.000 -0.053 0.000 1.408 505 I HN 0.190 nan 8.210 nan 0.000 0.516 506 P HA 0.257 nan 4.420 nan 0.000 0.275 506 P C -0.120 177.205 177.300 0.042 0.000 1.227 506 P CA -0.106 63.016 63.100 0.036 0.000 0.781 506 P CB 0.644 32.405 31.700 0.101 0.000 0.906 507 T N 0.059 114.644 114.554 0.052 0.000 2.943 507 T HA 0.552 4.891 4.350 -0.019 0.000 0.284 507 T C 0.399 175.164 174.700 0.107 0.000 1.015 507 T CA -1.002 61.135 62.100 0.062 0.000 1.042 507 T CB 0.478 69.370 68.868 0.041 0.000 1.055 507 T HN 0.107 nan 8.240 nan 0.000 0.500 508 L N 1.499 122.790 121.223 0.113 0.000 2.483 508 L HA 0.236 4.564 4.340 -0.019 0.000 0.275 508 L C 0.649 177.646 176.870 0.212 0.000 1.220 508 L CA -0.786 54.155 54.840 0.168 0.000 0.833 508 L CB 0.005 42.151 42.059 0.144 0.000 1.102 508 L HN 0.628 nan 8.230 nan 0.000 0.490 509 F N 1.840 121.862 119.950 0.119 0.000 2.612 509 F HA 0.043 4.558 4.527 -0.019 0.000 0.389 509 F C 1.425 177.275 175.800 0.085 0.000 1.055 509 F CA 0.105 58.186 58.000 0.136 0.000 1.232 509 F CB 0.479 39.617 39.000 0.229 0.000 1.044 509 F HN 0.608 nan 8.300 nan 0.000 0.560 510 G N 6.203 114.796 108.800 -0.344 0.000 2.783 510 G HA2 -0.324 3.624 3.960 -0.019 0.000 0.225 510 G HA3 -0.324 3.624 3.960 -0.019 0.000 0.225 510 G C -0.752 173.906 174.900 -0.402 0.000 1.191 510 G CA 1.087 45.959 45.100 -0.381 0.000 0.774 510 G HN 0.635 nan 8.290 nan 0.000 0.632 511 P HA 0.062 nan 4.420 nan 0.000 0.228 511 P C 1.025 178.192 177.300 -0.222 0.000 1.151 511 P CA 1.086 63.973 63.100 -0.354 0.000 0.770 511 P CB 0.115 31.608 31.700 -0.345 0.000 0.786 512 E N -1.437 118.658 120.200 -0.176 0.000 2.548 512 E HA 0.121 4.460 4.350 -0.019 0.000 0.206 512 E C 0.290 176.797 176.600 -0.155 0.000 1.005 512 E CA -0.244 56.079 56.400 -0.129 0.000 0.951 512 E CB 0.279 30.069 29.700 0.149 0.000 1.035 512 E HN 0.269 nan 8.360 nan 0.000 0.470 513 R N 1.470 121.886 120.500 -0.141 0.000 2.490 513 R HA 0.130 4.459 4.340 -0.019 0.000 0.278 513 R C 0.065 176.271 176.300 -0.157 0.000 1.069 513 R CA -0.276 55.758 56.100 -0.110 0.000 1.080 513 R CB 0.518 30.770 30.300 -0.080 0.000 1.030 513 R HN -0.014 nan 8.270 nan 0.000 0.491 514 E N 1.065 121.189 120.200 -0.127 0.000 2.694 514 E HA -0.219 4.120 4.350 -0.019 0.000 0.272 514 E C 0.243 176.717 176.600 -0.210 0.000 1.040 514 E CA 0.610 56.931 56.400 -0.132 0.000 0.809 514 E CB -0.706 28.929 29.700 -0.109 0.000 1.389 514 E HN 0.580 nan 8.360 nan 0.000 0.413 515 K N -0.248 119.961 120.400 -0.318 0.000 2.116 515 K HA 0.003 4.312 4.320 -0.019 0.000 0.203 515 K C 1.403 177.829 176.600 -0.291 0.000 1.052 515 K CA 1.565 57.529 56.287 -0.539 0.000 0.952 515 K CB 0.154 31.924 32.500 -1.218 0.000 0.729 515 K HN 0.502 nan 8.250 nan 0.000 0.446 516 T N -2.503 111.983 114.554 -0.114 0.000 2.916 516 T HA 0.328 4.667 4.350 -0.019 0.000 0.292 516 T C 0.023 174.722 174.700 -0.001 0.000 1.055 516 T CA -0.821 61.276 62.100 -0.006 0.000 1.009 516 T CB 2.102 71.028 68.868 0.096 0.000 1.118 516 T HN -0.248 nan 8.240 nan 0.000 0.497 517 Q N 0.737 120.543 119.800 0.010 0.000 2.399 517 Q HA 0.570 4.898 4.340 -0.019 0.000 0.307 517 Q C 0.031 176.038 176.000 0.011 0.000 0.933 517 Q CA -0.251 55.551 55.803 -0.001 0.000 0.995 517 Q CB -0.519 28.214 28.738 -0.008 0.000 1.191 517 Q HN 0.895 nan 8.270 nan 0.000 0.426 518 A N 0.545 123.388 122.820 0.039 0.000 2.366 518 A HA 0.433 4.741 4.320 -0.019 0.000 0.272 518 A C -0.258 177.296 177.584 -0.049 0.000 1.135 518 A CA -0.533 51.516 52.037 0.019 0.000 0.804 518 A CB 0.183 19.286 19.000 0.170 0.000 1.064 518 A HN 0.550 nan 8.150 nan 0.000 0.499 519 I N 2.015 122.510 120.570 -0.124 0.000 2.692 519 I HA 0.036 4.195 4.170 -0.019 0.000 0.284 519 I C -0.058 175.969 176.117 -0.149 0.000 1.159 519 I CA -0.306 60.920 61.300 -0.123 0.000 1.423 519 I CB 0.344 38.265 38.000 -0.132 0.000 1.380 519 I HN 0.532 nan 8.210 nan 0.000 0.580 520 D N 4.962 125.307 120.400 -0.092 0.000 2.425 520 D HA 0.166 4.795 4.640 -0.019 0.000 0.247 520 D C 1.126 177.367 176.300 -0.098 0.000 1.147 520 D CA 1.004 54.961 54.000 -0.072 0.000 0.879 520 D CB 1.227 42.004 40.800 -0.039 0.000 1.179 520 D HN 0.934 nan 8.370 nan 0.000 0.456 521 G N 2.752 111.498 108.800 -0.090 0.000 2.162 521 G HA2 -0.362 3.587 3.960 -0.019 0.000 0.260 521 G HA3 -0.362 3.587 3.960 -0.019 0.000 0.260 521 G C 0.857 175.668 174.900 -0.148 0.000 0.976 521 G CA 0.779 45.825 45.100 -0.090 0.000 0.655 521 G HN 0.666 nan 8.290 nan 0.000 0.533 522 E N -0.701 119.313 120.200 -0.311 0.000 2.427 522 E HA 0.217 4.555 4.350 -0.019 0.000 0.196 522 E C 1.442 177.752 176.600 -0.483 0.000 1.028 522 E CA 0.558 56.692 56.400 -0.443 0.000 0.864 522 E CB -0.170 29.165 29.700 -0.610 0.000 0.813 522 E HN 0.461 nan 8.360 nan 0.000 0.514 523 F N 1.141 121.037 119.950 -0.090 0.000 2.695 523 F HA 0.287 4.803 4.527 -0.019 0.000 0.303 523 F C 0.985 176.789 175.800 0.008 0.000 1.091 523 F CA -0.657 57.266 58.000 -0.129 0.000 1.300 523 F CB 0.156 38.908 39.000 -0.413 0.000 1.071 523 F HN -0.138 nan 8.300 nan 0.000 0.578 524 R N 2.221 122.779 120.500 0.095 0.000 2.449 524 R HA 0.245 4.574 4.340 -0.019 0.000 0.296 524 R C -0.650 175.688 176.300 0.064 0.000 1.047 524 R CA 0.084 56.221 56.100 0.063 0.000 1.018 524 R CB 0.167 30.477 30.300 0.016 0.000 0.962 524 R HN 0.227 nan 8.270 nan 0.000 0.428 525 L N 4.282 125.538 121.223 0.055 0.000 2.344 525 L HA 0.456 4.785 4.340 -0.019 0.000 0.272 525 L C 0.460 177.357 176.870 0.045 0.000 1.035 525 L CA -1.098 53.744 54.840 0.002 0.000 0.807 525 L CB 1.454 43.467 42.059 -0.076 0.000 1.237 525 L HN 0.452 nan 8.230 nan 0.000 0.442 526 R N 1.391 121.898 120.500 0.012 0.000 2.196 526 R HA 0.264 4.592 4.340 -0.019 0.000 0.340 526 R C 0.842 177.154 176.300 0.021 0.000 1.043 526 R CA 0.545 56.660 56.100 0.024 0.000 0.883 526 R CB 0.629 30.933 30.300 0.007 0.000 1.078 526 R HN 0.923 nan 8.270 nan 0.000 0.462 527 G N 3.487 112.305 108.800 0.031 0.000 3.282 527 G HA2 -0.496 3.452 3.960 -0.019 0.000 0.367 527 G HA3 -0.496 3.452 3.960 -0.019 0.000 0.367 527 G C 1.166 176.079 174.900 0.021 0.000 1.377 527 G CA 1.223 46.332 45.100 0.015 0.000 1.254 527 G HN 0.566 nan 8.290 nan 0.000 0.717 528 E N 0.749 120.958 120.200 0.015 0.000 2.110 528 E HA -0.033 4.305 4.350 -0.019 0.000 0.193 528 E C 2.801 179.417 176.600 0.026 0.000 0.988 528 E CA 2.034 58.446 56.400 0.020 0.000 0.804 528 E CB -0.370 29.339 29.700 0.015 0.000 0.745 528 E HN 0.756 nan 8.360 nan 0.000 0.458 529 Q N -0.487 119.317 119.800 0.008 0.000 2.167 529 Q HA -0.128 4.200 4.340 -0.019 0.000 0.202 529 Q C 2.270 178.289 176.000 0.032 0.000 0.970 529 Q CA 1.146 56.940 55.803 -0.016 0.000 0.855 529 Q CB -0.129 28.561 28.738 -0.080 0.000 0.911 529 Q HN 0.152 nan 8.270 nan 0.000 0.438 530 R N 1.171 121.711 120.500 0.067 0.000 2.075 530 R HA -0.122 4.207 4.340 -0.019 0.000 0.232 530 R C 2.148 178.552 176.300 0.174 0.000 1.126 530 R CA 1.248 57.442 56.100 0.158 0.000 0.963 530 R CB 0.077 30.466 30.300 0.148 0.000 0.858 530 R HN 0.017 nan 8.270 nan 0.000 0.435 531 K N -0.605 119.852 120.400 0.095 0.000 2.057 531 K HA -0.092 4.217 4.320 -0.019 0.000 0.206 531 K C 1.732 178.370 176.600 0.062 0.000 1.050 531 K CA 1.853 58.175 56.287 0.058 0.000 0.935 531 K CB 0.047 32.567 32.500 0.033 0.000 0.715 531 K HN 0.218 nan 8.250 nan 0.000 0.439 532 T N 1.114 115.725 114.554 0.094 0.000 2.708 532 T HA -0.164 4.174 4.350 -0.019 0.000 0.266 532 T C 1.421 176.216 174.700 0.158 0.000 1.037 532 T CA 1.281 63.459 62.100 0.130 0.000 1.146 532 T CB -0.433 68.504 68.868 0.116 0.000 0.865 532 T HN 0.228 nan 8.240 nan 0.000 0.435 533 F N 2.344 122.281 119.950 -0.021 0.000 2.087 533 F HA -0.191 4.324 4.527 -0.019 0.000 0.299 533 F C 2.215 178.008 175.800 -0.012 0.000 1.100 533 F CA 0.852 58.829 58.000 -0.038 0.000 1.226 533 F CB -0.925 38.050 39.000 -0.041 0.000 0.983 533 F HN -0.051 nan 8.300 nan 0.000 0.479 534 V N 0.348 120.166 119.914 -0.160 0.000 2.307 534 V HA -0.277 3.831 4.120 -0.019 0.000 0.245 534 V C 2.381 178.364 176.094 -0.184 0.000 1.045 534 V CA 2.206 64.351 62.300 -0.259 0.000 1.024 534 V CB -0.773 30.973 31.823 -0.130 0.000 0.651 534 V HN 0.326 nan 8.190 nan 0.000 0.449 535 E N -0.027 120.101 120.200 -0.120 0.000 2.097 535 E HA -0.248 4.091 4.350 -0.019 0.000 0.196 535 E C 2.192 178.754 176.600 -0.064 0.000 1.000 535 E CA 1.523 57.807 56.400 -0.195 0.000 0.804 535 E CB -0.237 29.287 29.700 -0.293 0.000 0.740 535 E HN 0.510 nan 8.360 nan 0.000 0.454 536 L N -0.022 121.278 121.223 0.129 0.000 2.141 536 L HA -0.186 4.143 4.340 -0.019 0.000 0.209 536 L C 2.452 179.362 176.870 0.067 0.000 1.094 536 L CA 0.887 55.884 54.840 0.262 0.000 0.763 536 L CB -0.211 41.978 42.059 0.217 0.000 0.908 536 L HN 0.216 nan 8.230 nan 0.000 0.437 537 M N -1.333 118.218 119.600 -0.082 0.000 2.134 537 M HA -0.112 4.357 4.480 -0.019 0.000 0.262 537 M C 2.445 178.699 176.300 -0.076 0.000 1.076 537 M CA 1.454 56.679 55.300 -0.126 0.000 1.143 537 M CB -0.228 32.214 32.600 -0.265 0.000 1.346 537 M HN -0.002 nan 8.290 nan 0.000 0.421 538 R N 0.050 120.495 120.500 -0.092 0.000 2.055 538 R HA 0.073 4.401 4.340 -0.019 0.000 0.226 538 R C 2.251 178.533 176.300 -0.029 0.000 1.135 538 R CA 1.379 57.436 56.100 -0.072 0.000 0.959 538 R CB -0.211 30.030 30.300 -0.098 0.000 0.854 538 R HN 0.217 nan 8.270 nan 0.000 0.431 539 R N -1.310 119.166 120.500 -0.040 0.000 2.100 539 R HA 0.108 4.436 4.340 -0.019 0.000 0.220 539 R C 2.026 178.453 176.300 0.212 0.000 1.091 539 R CA 1.293 57.400 56.100 0.012 0.000 0.986 539 R CB -0.156 30.018 30.300 -0.210 0.000 0.888 539 R HN 0.339 nan 8.270 nan 0.000 0.444 540 G N 0.444 109.427 108.800 0.304 0.000 2.683 540 G HA2 -0.113 3.836 3.960 -0.019 0.000 0.213 540 G HA3 -0.113 3.836 3.960 -0.019 0.000 0.213 540 G C -0.081 174.905 174.900 0.143 0.000 1.142 540 G CA 0.094 45.436 45.100 0.402 0.000 0.793 540 G HN 0.220 nan 8.290 nan 0.000 0.534 541 D N -0.698 119.749 120.400 0.078 0.000 2.945 541 D HA -0.140 4.488 4.640 -0.019 0.000 0.225 541 D C 0.358 176.647 176.300 -0.018 0.000 1.158 541 D CA 0.610 54.627 54.000 0.028 0.000 0.805 541 D CB -1.589 39.248 40.800 0.061 0.000 1.098 541 D HN 0.321 nan 8.370 nan 0.000 0.426 542 L N -0.192 121.001 121.223 -0.051 0.000 2.357 542 L HA 0.426 4.754 4.340 -0.019 0.000 0.273 542 L C -1.713 175.124 176.870 -0.056 0.000 1.080 542 L CA -1.792 53.001 54.840 -0.079 0.000 0.803 542 L CB 0.605 42.598 42.059 -0.110 0.000 1.174 542 L HN -0.320 nan 8.230 nan 0.000 0.443 543 P HA 0.003 nan 4.420 nan 0.000 0.271 543 P C 0.861 178.175 177.300 0.024 0.000 1.233 543 P CA -0.387 62.705 63.100 -0.013 0.000 0.789 543 P CB 0.647 32.354 31.700 0.012 0.000 0.951 544 V N 0.050 119.983 119.914 0.032 0.000 2.255 544 V HA -0.230 3.879 4.120 -0.019 0.000 0.247 544 V C 1.921 178.134 176.094 0.198 0.000 1.051 544 V CA 1.877 64.230 62.300 0.088 0.000 1.018 544 V CB -1.480 30.374 31.823 0.053 0.000 0.641 544 V HN 0.710 nan 8.190 nan 0.000 0.445 545 W N 0.371 121.650 121.300 -0.035 0.000 2.335 545 W HA -0.243 4.405 4.660 -0.019 0.000 0.311 545 W C 2.204 178.697 176.519 -0.043 0.000 1.213 545 W CA 1.999 59.309 57.345 -0.059 0.000 1.274 545 W CB -0.311 29.095 29.460 -0.091 0.000 1.148 545 W HN 0.207 nan 8.180 nan 0.000 0.498 546 L N 0.657 121.957 121.223 0.129 0.000 2.056 546 L HA -0.137 4.192 4.340 -0.019 0.000 0.207 546 L C 2.499 179.182 176.870 -0.312 0.000 1.078 546 L CA 2.560 57.318 54.840 -0.136 0.000 0.749 546 L CB -1.288 40.837 42.059 0.110 0.000 0.901 546 L HN -0.095 nan 8.230 nan 0.000 0.433 547 S N -1.398 114.245 115.700 -0.094 0.000 2.383 547 S HA -0.265 4.193 4.470 -0.019 0.000 0.229 547 S C 1.858 176.481 174.600 0.037 0.000 1.030 547 S CA 1.696 59.891 58.200 -0.009 0.000 1.002 547 S CB -0.677 62.563 63.200 0.067 0.000 0.829 547 S HN 0.639 nan 8.310 nan 0.000 0.467 548 Y N 2.430 122.674 120.300 -0.093 0.000 2.163 548 Y HA -0.103 4.435 4.550 -0.019 0.000 0.288 548 Y C 2.142 177.649 175.900 -0.655 0.000 1.136 548 Y CA 1.413 59.252 58.100 -0.435 0.000 1.147 548 Y CB -0.140 37.997 38.460 -0.539 0.000 0.987 548 Y HN -0.034 nan 8.280 nan 0.000 0.509 549 K N -0.061 119.823 120.400 -0.860 0.000 2.032 549 K HA -0.153 4.156 4.320 -0.019 0.000 0.209 549 K C 2.126 177.770 176.600 -1.594 0.000 1.048 549 K CA 1.648 57.107 56.287 -1.379 0.000 0.927 549 K CB -0.982 30.333 32.500 -1.976 0.000 0.712 549 K HN 0.320 nan 8.250 nan 0.000 0.441 550 V N 1.431 120.530 119.914 -1.359 0.000 2.307 550 V HA -0.217 3.891 4.120 -0.019 0.000 0.245 550 V C 2.525 178.235 176.094 -0.640 0.000 1.045 550 V CA 1.940 63.577 62.300 -1.106 0.000 1.024 550 V CB -0.864 30.340 31.823 -1.033 0.000 0.651 550 V HN 0.297 nan 8.190 nan 0.000 0.449 551 A N 0.950 123.471 122.820 -0.499 0.000 1.902 551 A HA -0.212 4.097 4.320 -0.019 0.000 0.217 551 A C 2.493 179.820 177.584 -0.427 0.000 1.181 551 A CA 2.372 54.210 52.037 -0.331 0.000 0.623 551 A CB -0.799 18.092 19.000 -0.181 0.000 0.818 551 A HN 0.692 nan 8.150 nan 0.000 0.443 552 S N -0.355 114.925 115.700 -0.699 0.000 2.481 552 S HA 0.249 4.707 4.470 -0.019 0.000 0.231 552 S C 1.716 176.090 174.600 -0.376 0.000 0.996 552 S CA 0.870 58.694 58.200 -0.627 0.000 0.942 552 S CB -0.347 62.261 63.200 -0.986 0.000 0.768 552 S HN 0.852 nan 8.310 nan 0.000 0.520 553 A N 0.981 123.581 122.820 -0.366 0.000 2.235 553 A HA 0.532 4.841 4.320 -0.019 0.000 0.208 553 A C 1.788 179.329 177.584 -0.072 0.000 1.172 553 A CA 0.527 52.477 52.037 -0.144 0.000 0.786 553 A CB -1.213 17.778 19.000 -0.014 0.000 0.804 553 A HN 1.488 nan 8.150 nan 0.000 0.479 554 G N -0.962 107.770 108.800 -0.114 0.000 2.143 554 G HA2 -0.226 3.723 3.960 -0.019 0.000 0.249 554 G HA3 -0.226 3.723 3.960 -0.019 0.000 0.249 554 G C 0.075 174.966 174.900 -0.014 0.000 0.981 554 G CA 0.237 45.305 45.100 -0.053 0.000 0.665 554 G HN 0.480 nan 8.290 nan 0.000 0.528 555 I N 2.366 122.919 120.570 -0.028 0.000 2.441 555 I HA 0.353 4.511 4.170 -0.019 0.000 0.287 555 I C 1.306 177.452 176.117 0.049 0.000 1.049 555 I CA -0.029 61.290 61.300 0.033 0.000 1.381 555 I CB 1.272 39.295 38.000 0.039 0.000 1.409 555 I HN 0.341 nan 8.210 nan 0.000 0.523 556 S N 5.073 120.827 115.700 0.090 0.000 2.592 556 S HA 0.050 4.508 4.470 -0.019 0.000 0.271 556 S C 0.867 175.570 174.600 0.171 0.000 1.326 556 S CA -0.508 57.764 58.200 0.121 0.000 1.024 556 S CB 0.716 63.979 63.200 0.105 0.000 0.921 556 S HN 0.655 nan 8.310 nan 0.000 0.527 557 Y N 2.112 122.477 120.300 0.108 0.000 2.193 557 Y HA -0.138 4.401 4.550 -0.019 0.000 0.285 557 Y C 1.907 177.895 175.900 0.147 0.000 1.166 557 Y CA 1.848 60.042 58.100 0.156 0.000 1.181 557 Y CB -0.100 38.436 38.460 0.126 0.000 0.976 557 Y HN 0.564 nan 8.280 nan 0.000 0.520 558 K N 0.242 120.637 120.400 -0.009 0.000 2.400 558 K HA -0.037 4.271 4.320 -0.019 0.000 0.194 558 K C -0.117 176.416 176.600 -0.112 0.000 1.033 558 K CA 0.484 56.696 56.287 -0.125 0.000 1.021 558 K CB -0.309 32.216 32.500 0.042 0.000 0.808 558 K HN 0.300 nan 8.250 nan 0.000 0.505 559 D N 1.456 121.852 120.400 -0.005 0.000 2.352 559 D HA 0.037 4.665 4.640 -0.019 0.000 0.245 559 D C 0.477 176.833 176.300 0.093 0.000 1.224 559 D CA -0.017 54.015 54.000 0.052 0.000 0.879 559 D CB 0.635 41.502 40.800 0.112 0.000 1.057 559 D HN -0.220 nan 8.370 nan 0.000 0.491 560 R N 3.020 123.490 120.500 -0.049 0.000 2.393 560 R HA 0.064 4.393 4.340 -0.019 0.000 0.244 560 R C 1.373 177.519 176.300 -0.258 0.000 0.920 560 R CA -0.145 55.803 56.100 -0.254 0.000 1.076 560 R CB -0.056 30.015 30.300 -0.381 0.000 1.119 560 R HN 0.616 nan 8.270 nan 0.000 0.524 561 E N 0.967 121.190 120.200 0.040 0.000 2.171 561 E HA -0.184 4.155 4.350 -0.019 0.000 0.197 561 E C 1.321 177.947 176.600 0.045 0.000 0.997 561 E CA 1.196 57.683 56.400 0.146 0.000 0.810 561 E CB 0.007 29.804 29.700 0.162 0.000 0.738 561 E HN 0.465 nan 8.360 nan 0.000 0.467 562 W N -0.328 120.974 121.300 0.004 0.000 2.421 562 W HA -0.147 4.501 4.660 -0.019 0.000 0.270 562 W C 1.420 177.874 176.519 -0.109 0.000 1.233 562 W CA 0.426 57.771 57.345 0.000 0.000 1.226 562 W CB -1.235 28.342 29.460 0.194 0.000 1.121 562 W HN 0.058 nan 8.180 nan 0.000 0.579 563 C N 0.658 119.279 119.300 -1.132 0.000 2.449 563 C HA -0.070 4.378 4.460 -0.019 0.000 0.283 563 C C 1.863 176.239 174.990 -1.024 0.000 1.453 563 C CA 0.572 58.798 59.018 -1.319 0.000 1.779 563 C CB -1.983 24.674 27.740 -1.805 0.000 1.779 563 C HN 0.285 nan 8.230 nan 0.000 0.546 564 F N -0.512 119.332 119.950 -0.176 0.000 2.831 564 F HA 0.132 4.648 4.527 -0.019 0.000 0.334 564 F C 1.963 177.717 175.800 -0.077 0.000 1.071 564 F CA 0.438 58.362 58.000 -0.126 0.000 1.172 564 F CB -0.855 38.058 39.000 -0.145 0.000 1.054 564 F HN 0.092 nan 8.300 nan 0.000 0.572 565 T N -1.854 112.738 114.554 0.065 0.000 3.186 565 T HA 0.437 4.776 4.350 -0.019 0.000 0.257 565 T C 1.003 175.690 174.700 -0.021 0.000 1.029 565 T CA 0.004 62.127 62.100 0.038 0.000 0.916 565 T CB -0.427 68.469 68.868 0.048 0.000 1.041 565 T HN 0.112 nan 8.240 nan 0.000 0.562 566 G N 1.763 110.544 108.800 -0.031 0.000 2.634 566 G HA2 0.441 4.390 3.960 -0.019 0.000 0.255 566 G HA3 0.441 4.390 3.960 -0.019 0.000 0.255 566 G C -0.043 174.833 174.900 -0.040 0.000 1.205 566 G CA -0.857 44.205 45.100 -0.063 0.000 0.884 566 G HN 0.736 nan 8.290 nan 0.000 0.549 567 E N -0.106 120.067 120.200 -0.046 0.000 2.409 567 E HA 0.144 4.483 4.350 -0.019 0.000 0.257 567 E C 1.335 177.925 176.600 -0.015 0.000 1.150 567 E CA -0.646 55.738 56.400 -0.026 0.000 0.942 567 E CB 1.196 30.883 29.700 -0.023 0.000 0.979 567 E HN 0.474 nan 8.360 nan 0.000 0.447 568 R N 0.736 121.229 120.500 -0.012 0.000 2.119 568 R HA -0.209 4.119 4.340 -0.019 0.000 0.246 568 R C 1.497 177.790 176.300 -0.011 0.000 1.146 568 R CA 1.992 58.086 56.100 -0.011 0.000 0.962 568 R CB -0.247 30.047 30.300 -0.009 0.000 0.863 568 R HN 0.572 nan 8.270 nan 0.000 0.442 569 N N 0.576 119.272 118.700 -0.007 0.000 2.443 569 N HA -0.106 4.623 4.740 -0.019 0.000 0.184 569 N C 0.616 176.118 175.510 -0.013 0.000 1.037 569 N CA 0.859 53.906 53.050 -0.006 0.000 0.896 569 N CB -0.226 38.264 38.487 0.004 0.000 0.959 569 N HN 0.227 nan 8.380 nan 0.000 0.442 570 N N 0.542 119.237 118.700 -0.010 0.000 2.398 570 N HA -0.047 4.681 4.740 -0.019 0.000 0.188 570 N C 0.093 175.582 175.510 -0.035 0.000 1.122 570 N CA 0.061 53.106 53.050 -0.008 0.000 0.866 570 N CB -0.071 38.427 38.487 0.018 0.000 0.970 570 N HN 0.243 nan 8.380 nan 0.000 0.462 571 Q N 1.289 121.067 119.800 -0.038 0.000 2.269 571 Q HA 0.001 4.329 4.340 -0.019 0.000 0.300 571 Q C -0.408 175.538 176.000 -0.091 0.000 1.070 571 Q CA 0.404 56.180 55.803 -0.044 0.000 0.957 571 Q CB 0.204 28.922 28.738 -0.033 0.000 1.131 571 Q HN 0.086 nan 8.270 nan 0.000 0.377 572 I N 5.800 126.318 120.570 -0.086 0.000 2.428 572 I HA 0.239 4.397 4.170 -0.019 0.000 0.289 572 I C 0.041 176.116 176.117 -0.069 0.000 1.019 572 I CA -0.331 60.885 61.300 -0.139 0.000 1.351 572 I CB 0.353 38.304 38.000 -0.081 0.000 1.412 572 I HN 0.656 nan 8.210 nan 0.000 0.513 573 L N 5.286 126.464 121.223 -0.075 0.000 2.334 573 L HA 0.573 4.901 4.340 -0.019 0.000 0.276 573 L C -0.051 176.828 176.870 0.015 0.000 1.014 573 L CA -0.585 54.243 54.840 -0.020 0.000 0.815 573 L CB 2.069 44.116 42.059 -0.019 0.000 1.268 573 L HN 0.581 nan 8.230 nan 0.000 0.428 574 E N 2.345 122.566 120.200 0.035 0.000 2.263 574 E HA 0.188 4.527 4.350 -0.019 0.000 0.268 574 E C -0.853 175.773 176.600 0.044 0.000 0.884 574 E CA -0.418 56.013 56.400 0.053 0.000 0.766 574 E CB 1.148 30.890 29.700 0.070 0.000 1.196 574 E HN 0.624 nan 8.360 nan 0.000 0.416 575 E N 2.904 123.129 120.200 0.042 0.000 2.440 575 E HA -0.319 4.019 4.350 -0.019 0.000 0.246 575 E C -0.212 176.405 176.600 0.029 0.000 1.165 575 E CA 0.952 57.373 56.400 0.035 0.000 0.726 575 E CB -1.564 28.157 29.700 0.035 0.000 1.271 575 E HN 0.875 nan 8.360 nan 0.000 0.397 576 N N -1.263 117.453 118.700 0.026 0.000 2.741 576 N HA -0.213 4.515 4.740 -0.019 0.000 0.250 576 N C -0.734 174.785 175.510 0.016 0.000 1.115 576 N CA 1.925 54.986 53.050 0.018 0.000 0.724 576 N CB -0.472 38.026 38.487 0.017 0.000 1.090 576 N HN 0.412 nan 8.380 nan 0.000 0.558 577 M N 0.202 119.814 119.600 0.020 0.000 2.530 577 M HA 0.277 4.745 4.480 -0.019 0.000 0.307 577 M C -0.249 176.061 176.300 0.016 0.000 1.161 577 M CA -0.712 54.600 55.300 0.020 0.000 0.903 577 M CB 1.892 34.510 32.600 0.030 0.000 1.711 577 M HN -0.020 nan 8.290 nan 0.000 0.451 578 E N 1.791 121.996 120.200 0.008 0.000 2.406 578 E HA 0.127 4.466 4.350 -0.019 0.000 0.258 578 E C -0.763 175.842 176.600 0.008 0.000 1.043 578 E CA -0.193 56.206 56.400 -0.002 0.000 0.929 578 E CB 0.574 30.266 29.700 -0.014 0.000 0.969 578 E HN 0.325 nan 8.360 nan 0.000 0.462 579 V N 4.499 124.421 119.914 0.014 0.000 2.529 579 V HA -0.044 4.065 4.120 -0.019 0.000 0.292 579 V C 0.488 176.581 176.094 -0.002 0.000 1.028 579 V CA 0.642 62.962 62.300 0.033 0.000 1.074 579 V CB 0.279 32.134 31.823 0.053 0.000 0.958 579 V HN 0.640 nan 8.190 nan 0.000 0.481 580 E N 4.563 124.753 120.200 -0.017 0.000 2.227 580 E HA 0.567 4.906 4.350 -0.019 0.000 0.268 580 E C -1.139 175.370 176.600 -0.152 0.000 0.907 580 E CA -0.872 55.422 56.400 -0.178 0.000 0.786 580 E CB 2.302 31.777 29.700 -0.374 0.000 1.191 580 E HN 0.393 nan 8.360 nan 0.000 0.411 581 I N 1.570 121.990 120.570 -0.250 0.000 2.441 581 I HA 0.279 4.437 4.170 -0.019 0.000 0.295 581 I C -0.397 175.547 176.117 -0.288 0.000 0.994 581 I CA -0.632 60.624 61.300 -0.074 0.000 1.144 581 I CB 0.971 39.015 38.000 0.072 0.000 1.314 581 I HN 0.469 nan 8.210 nan 0.000 0.445 582 W N 5.225 126.490 121.300 -0.058 0.000 2.314 582 W HA 0.252 4.901 4.660 -0.019 0.000 0.310 582 W C 0.573 177.045 176.519 -0.080 0.000 1.075 582 W CA -0.482 56.816 57.345 -0.079 0.000 1.253 582 W CB 1.824 31.250 29.460 -0.057 0.000 1.238 582 W HN 0.514 nan 8.180 nan 0.000 0.440 583 T N -0.367 114.190 114.554 0.005 0.000 2.813 583 T HA 0.130 4.469 4.350 -0.019 0.000 0.297 583 T C 1.268 175.976 174.700 0.014 0.000 1.036 583 T CA -0.280 61.802 62.100 -0.030 0.000 1.044 583 T CB 1.601 70.389 68.868 -0.133 0.000 0.993 583 T HN 0.475 nan 8.240 nan 0.000 0.535 584 R N -0.097 120.401 120.500 -0.005 0.000 2.293 584 R HA -0.064 4.264 4.340 -0.019 0.000 0.219 584 R C 1.838 178.136 176.300 -0.004 0.000 1.091 584 R CA 1.374 57.473 56.100 -0.002 0.000 1.004 584 R CB -0.062 30.229 30.300 -0.017 0.000 0.865 584 R HN 0.881 nan 8.270 nan 0.000 0.469 585 E N -2.007 118.183 120.200 -0.016 0.000 2.476 585 E HA 0.070 4.409 4.350 -0.019 0.000 0.199 585 E C 0.561 177.155 176.600 -0.010 0.000 1.021 585 E CA 0.509 56.899 56.400 -0.017 0.000 0.907 585 E CB 0.794 30.476 29.700 -0.029 0.000 0.974 585 E HN 0.440 nan 8.360 nan 0.000 0.489 586 G N 0.757 109.560 108.800 0.006 0.000 2.255 586 G HA2 -0.201 3.748 3.960 -0.019 0.000 0.196 586 G HA3 -0.201 3.748 3.960 -0.019 0.000 0.196 586 G C -0.138 174.783 174.900 0.036 0.000 0.998 586 G CA -0.250 44.875 45.100 0.042 0.000 0.656 586 G HN 0.245 nan 8.290 nan 0.000 0.490 587 E N 0.901 121.063 120.200 -0.063 0.000 2.354 587 E HA 0.369 4.708 4.350 -0.019 0.000 0.269 587 E C 0.002 176.415 176.600 -0.311 0.000 1.036 587 E CA -0.305 55.997 56.400 -0.163 0.000 0.876 587 E CB 1.265 30.834 29.700 -0.218 0.000 1.009 587 E HN 0.274 nan 8.360 nan 0.000 0.416 588 K N 3.490 123.626 120.400 -0.439 0.000 2.262 588 K HA 0.187 4.495 4.320 -0.019 0.000 0.282 588 K C -0.844 175.375 176.600 -0.635 0.000 1.066 588 K CA -0.191 55.595 56.287 -0.835 0.000 0.901 588 K CB 0.470 32.400 32.500 -0.949 0.000 1.089 588 K HN 0.307 nan 8.250 nan 0.000 0.476 589 K N 3.456 123.452 120.400 -0.674 0.000 2.422 589 K HA 0.284 4.593 4.320 -0.019 0.000 0.251 589 K C -1.016 175.372 176.600 -0.353 0.000 0.933 589 K CA -0.952 54.990 56.287 -0.576 0.000 0.798 589 K CB 2.179 34.052 32.500 -1.044 0.000 1.238 589 K HN 0.397 nan 8.250 nan 0.000 0.428 590 K N 2.032 122.319 120.400 -0.188 0.000 2.339 590 K HA 0.094 4.402 4.320 -0.019 0.000 0.286 590 K C -0.213 176.451 176.600 0.107 0.000 1.050 590 K CA -0.603 55.648 56.287 -0.060 0.000 0.956 590 K CB 0.460 32.926 32.500 -0.057 0.000 0.990 590 K HN 0.260 nan 8.250 nan 0.000 0.475 591 L N 4.670 125.943 121.223 0.084 0.000 2.565 591 L HA -0.003 4.325 4.340 -0.019 0.000 0.275 591 L C -0.055 176.833 176.870 0.031 0.000 1.137 591 L CA 1.120 56.002 54.840 0.070 0.000 0.915 591 L CB -0.465 41.615 42.059 0.034 0.000 1.232 591 L HN 0.547 nan 8.230 nan 0.000 0.473 592 R N 6.573 127.080 120.500 0.012 0.000 2.855 592 R HA 0.394 4.722 4.340 -0.019 0.000 0.261 592 R C -2.789 173.505 176.300 -0.010 0.000 1.826 592 R CA -1.388 54.717 56.100 0.009 0.000 1.435 592 R CB 1.107 31.420 30.300 0.022 0.000 1.383 592 R HN 0.383 nan 8.270 nan 0.000 0.583 593 P HA 0.104 nan 4.420 nan 0.000 0.278 593 P C -0.198 177.188 177.300 0.144 0.000 1.238 593 P CA -0.310 62.866 63.100 0.127 0.000 0.794 593 P CB 1.431 33.352 31.700 0.369 0.000 0.955 594 K N 1.680 122.156 120.400 0.127 0.000 2.097 594 K HA -0.052 4.257 4.320 -0.019 0.000 0.206 594 K C 0.093 176.404 176.600 -0.482 0.000 1.049 594 K CA 1.301 57.372 56.287 -0.360 0.000 0.933 594 K CB 0.116 32.087 32.500 -0.882 0.000 0.717 594 K HN 0.530 nan 8.250 nan 0.000 0.442 595 W N 1.055 122.562 121.300 0.346 0.000 2.656 595 W HA 0.352 5.001 4.660 -0.019 0.000 0.327 595 W C -0.927 175.850 176.519 0.430 0.000 1.041 595 W CA -0.864 56.670 57.345 0.314 0.000 1.229 595 W CB 0.751 30.251 29.460 0.066 0.000 1.397 595 W HN -0.130 nan 8.180 nan 0.000 0.479 596 L N 3.448 125.040 121.223 0.614 0.000 2.272 596 L HA 0.292 4.620 4.340 -0.019 0.000 0.289 596 L C -0.069 177.044 176.870 0.404 0.000 1.032 596 L CA 0.011 55.138 54.840 0.478 0.000 0.810 596 L CB 1.068 43.333 42.059 0.344 0.000 1.205 596 L HN 0.266 nan 8.230 nan 0.000 0.422 597 D N 2.580 123.161 120.400 0.301 0.000 2.473 597 D HA 0.292 4.920 4.640 -0.019 0.000 0.253 597 D C 0.611 176.713 176.300 -0.331 0.000 1.233 597 D CA -0.334 53.670 54.000 0.007 0.000 0.908 597 D CB 2.252 43.126 40.800 0.123 0.000 1.170 597 D HN 0.570 nan 8.370 nan 0.000 0.558 598 A N 4.288 126.769 122.820 -0.564 0.000 2.076 598 A HA -0.191 4.118 4.320 -0.019 0.000 0.220 598 A C 1.953 179.065 177.584 -0.787 0.000 1.160 598 A CA 1.116 52.451 52.037 -1.170 0.000 0.653 598 A CB -0.177 18.447 19.000 -0.626 0.000 0.801 598 A HN 0.623 nan 8.150 nan 0.000 0.455 599 R N -0.571 119.662 120.500 -0.445 0.000 2.193 599 R HA -0.101 4.228 4.340 -0.019 0.000 0.229 599 R C 1.739 177.882 176.300 -0.261 0.000 1.110 599 R CA 1.505 57.432 56.100 -0.289 0.000 0.988 599 R CB -0.422 29.759 30.300 -0.198 0.000 0.871 599 R HN 0.623 nan 8.270 nan 0.000 0.458 600 V N -2.057 117.654 119.914 -0.339 0.000 3.647 600 V HA 0.060 4.169 4.120 -0.019 0.000 0.279 600 V C 0.925 176.964 176.094 -0.091 0.000 1.314 600 V CA 0.442 62.571 62.300 -0.285 0.000 1.125 600 V CB -0.542 30.878 31.823 -0.671 0.000 0.907 600 V HN 0.423 nan 8.190 nan 0.000 0.434 601 Y N -2.240 118.019 120.300 -0.070 0.000 2.515 601 Y HA 0.799 5.338 4.550 -0.019 0.000 0.267 601 Y C 2.010 177.922 175.900 0.020 0.000 1.058 601 Y CA 0.282 58.392 58.100 0.017 0.000 1.231 601 Y CB -0.191 38.293 38.460 0.041 0.000 1.350 601 Y HN 0.066 nan 8.280 nan 0.000 0.554 602 A N 1.327 124.086 122.820 -0.102 0.000 1.832 602 A HA -0.133 4.175 4.320 -0.019 0.000 0.214 602 A C 0.531 178.136 177.584 0.036 0.000 1.200 602 A CA 1.492 53.519 52.037 -0.016 0.000 0.610 602 A CB -0.943 17.973 19.000 -0.140 0.000 0.842 602 A HN 0.536 nan 8.150 nan 0.000 0.444 603 D N -0.476 119.924 120.400 0.001 0.000 2.390 603 D HA 0.214 4.843 4.640 -0.019 0.000 0.249 603 D C -1.351 174.981 176.300 0.053 0.000 1.144 603 D CA -1.504 52.508 54.000 0.020 0.000 0.880 603 D CB 0.989 41.790 40.800 0.001 0.000 1.182 603 D HN 0.040 nan 8.370 nan 0.000 0.451 604 P HA -0.208 nan 4.420 nan 0.000 0.216 604 P C 1.398 178.741 177.300 0.072 0.000 1.150 604 P CA 1.296 64.438 63.100 0.070 0.000 0.837 604 P CB 0.053 31.785 31.700 0.054 0.000 0.786 605 M N -0.632 119.002 119.600 0.056 0.000 2.175 605 M HA -0.033 4.435 4.480 -0.019 0.000 0.264 605 M C 2.334 178.678 176.300 0.074 0.000 1.063 605 M CA 1.707 57.041 55.300 0.058 0.000 1.119 605 M CB -1.692 30.932 32.600 0.040 0.000 1.377 605 M HN -0.078 nan 8.290 nan 0.000 0.415 606 A N 0.623 123.482 122.820 0.065 0.000 1.902 606 A HA -0.147 4.161 4.320 -0.019 0.000 0.217 606 A C 2.212 179.881 177.584 0.142 0.000 1.181 606 A CA 1.296 53.377 52.037 0.073 0.000 0.623 606 A CB -0.874 18.137 19.000 0.019 0.000 0.818 606 A HN 0.397 nan 8.150 nan 0.000 0.443 607 L N -0.324 120.993 121.223 0.157 0.000 2.046 607 L HA -0.146 4.183 4.340 -0.019 0.000 0.208 607 L C 2.150 179.150 176.870 0.217 0.000 1.077 607 L CA 2.051 57.030 54.840 0.232 0.000 0.747 607 L CB -0.579 41.605 42.059 0.209 0.000 0.896 607 L HN 0.164 nan 8.230 nan 0.000 0.432 608 K N -0.026 120.465 120.400 0.152 0.000 2.044 608 K HA -0.196 4.113 4.320 -0.019 0.000 0.210 608 K C 1.910 178.597 176.600 0.144 0.000 1.049 608 K CA 1.766 58.130 56.287 0.128 0.000 0.927 608 K CB -0.806 31.751 32.500 0.094 0.000 0.713 608 K HN 0.409 nan 8.250 nan 0.000 0.443 609 D N 0.025 120.520 120.400 0.159 0.000 2.097 609 D HA -0.146 4.483 4.640 -0.019 0.000 0.195 609 D C 1.739 178.194 176.300 0.259 0.000 0.989 609 D CA 0.729 54.837 54.000 0.180 0.000 0.827 609 D CB -0.335 40.559 40.800 0.157 0.000 0.966 609 D HN 0.081 nan 8.370 nan 0.000 0.456 610 F N 1.641 121.660 119.950 0.116 0.000 2.269 610 F HA -0.081 4.434 4.527 -0.019 0.000 0.301 610 F C 1.964 177.861 175.800 0.162 0.000 1.082 610 F CA 1.129 59.212 58.000 0.138 0.000 1.360 610 F CB 0.027 39.091 39.000 0.107 0.000 1.041 610 F HN -0.157 nan 8.300 nan 0.000 0.512 611 K N -0.136 120.319 120.400 0.092 0.000 2.057 611 K HA -0.146 4.162 4.320 -0.019 0.000 0.206 611 K C 1.996 178.599 176.600 0.005 0.000 1.050 611 K CA 1.411 57.698 56.287 0.000 0.000 0.935 611 K CB -0.186 32.364 32.500 0.083 0.000 0.715 611 K HN 0.135 nan 8.250 nan 0.000 0.439 612 E N 0.428 120.671 120.200 0.072 0.000 2.085 612 E HA -0.205 4.133 4.350 -0.019 0.000 0.194 612 E C 1.834 178.466 176.600 0.054 0.000 0.994 612 E CA 1.062 57.505 56.400 0.072 0.000 0.801 612 E CB -0.302 29.460 29.700 0.105 0.000 0.743 612 E HN 0.260 nan 8.360 nan 0.000 0.453 613 F N 1.605 121.516 119.950 -0.065 0.000 2.075 613 F HA -0.189 4.327 4.527 -0.019 0.000 0.297 613 F C 2.319 177.964 175.800 -0.258 0.000 1.113 613 F CA 1.786 59.722 58.000 -0.107 0.000 1.218 613 F CB -0.387 38.601 39.000 -0.021 0.000 0.984 613 F HN -0.005 nan 8.300 nan 0.000 0.472 614 A N -0.794 121.818 122.820 -0.346 0.000 2.024 614 A HA -0.169 4.140 4.320 -0.019 0.000 0.220 614 A C 2.281 179.744 177.584 -0.201 0.000 1.164 614 A CA 1.936 53.673 52.037 -0.501 0.000 0.643 614 A CB -1.175 17.446 19.000 -0.630 0.000 0.806 614 A HN 0.446 nan 8.150 nan 0.000 0.451 615 S N -1.825 113.805 115.700 -0.116 0.000 2.453 615 S HA 0.261 4.720 4.470 -0.019 0.000 0.231 615 S C 1.519 176.071 174.600 -0.078 0.000 1.005 615 S CA 1.076 59.258 58.200 -0.031 0.000 0.949 615 S CB -0.164 63.044 63.200 0.014 0.000 0.774 615 S HN 1.680 nan 8.310 nan 0.000 0.510 616 G N 1.306 109.995 108.800 -0.185 0.000 2.132 616 G HA2 -0.251 3.697 3.960 -0.019 0.000 0.234 616 G HA3 -0.251 3.697 3.960 -0.019 0.000 0.234 616 G C 0.607 175.450 174.900 -0.095 0.000 0.989 616 G CA 0.141 45.129 45.100 -0.188 0.000 0.676 616 G HN 0.478 nan 8.290 nan 0.000 0.522 617 R N -0.476 119.991 120.500 -0.055 0.000 2.317 617 R HA 0.256 4.584 4.340 -0.019 0.000 0.208 617 R C 1.151 177.478 176.300 0.045 0.000 0.914 617 R CA 0.382 56.485 56.100 0.005 0.000 1.060 617 R CB 0.359 30.672 30.300 0.021 0.000 1.015 617 R HN 0.338 nan 8.270 nan 0.000 0.498 618 K N 0.000 120.427 120.400 0.044 0.000 2.780 618 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 618 K CA 0.000 56.383 56.287 0.159 0.000 0.838 618 K CB 0.000 32.674 32.500 0.290 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543