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 2jlv_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 3.970 3.960 0.017 0.000 0.244 168 G C 0.000 174.934 174.900 0.057 0.000 0.946 168 G CA 0.000 45.134 45.100 0.056 0.000 0.502 169 S N -1.210 114.515 115.700 0.042 0.000 2.607 169 S HA 0.920 5.400 4.470 0.017 0.000 0.273 169 S C 0.129 174.745 174.600 0.027 0.000 1.148 169 S CA 0.136 58.360 58.200 0.040 0.000 0.833 169 S CB 1.478 64.706 63.200 0.047 0.000 1.130 169 S HN 2.300 nan 8.310 nan 0.000 0.470 170 A N 1.526 124.361 122.820 0.025 0.000 2.257 170 A HA 0.632 4.962 4.320 0.017 0.000 0.290 170 A C 1.363 178.960 177.584 0.022 0.000 1.201 170 A CA -0.835 51.214 52.037 0.020 0.000 0.863 170 A CB -0.190 18.821 19.000 0.017 0.000 1.256 170 A HN 0.893 nan 8.150 nan 0.000 0.506 171 M N -0.395 119.217 119.600 0.021 0.000 2.149 171 M HA -0.112 4.378 4.480 0.017 0.000 0.261 171 M C 1.697 178.011 176.300 0.022 0.000 1.064 171 M CA 2.192 57.505 55.300 0.022 0.000 1.102 171 M CB -1.176 31.437 32.600 0.022 0.000 1.369 171 M HN 0.877 nan 8.290 nan 0.000 0.408 172 G N -1.445 107.369 108.800 0.023 0.000 2.944 172 G HA2 0.093 4.063 3.960 0.017 0.000 0.223 172 G HA3 0.093 4.063 3.960 0.017 0.000 0.223 172 G C 0.260 175.176 174.900 0.026 0.000 1.071 172 G CA -0.299 44.816 45.100 0.023 0.000 0.806 172 G HN 0.355 nan 8.290 nan 0.000 0.538 173 E N 1.149 121.366 120.200 0.029 0.000 2.343 173 E HA 0.293 4.653 4.350 0.017 0.000 0.269 173 E C -2.370 174.254 176.600 0.039 0.000 1.047 173 E CA -1.809 54.611 56.400 0.034 0.000 0.874 173 E CB 1.297 31.018 29.700 0.036 0.000 1.033 173 E HN 0.043 nan 8.360 nan 0.000 0.409 174 P HA -0.052 nan 4.420 nan 0.000 0.269 174 P C -0.689 176.649 177.300 0.063 0.000 1.209 174 P CA -0.097 63.030 63.100 0.046 0.000 0.776 174 P CB 0.473 32.199 31.700 0.044 0.000 0.876 175 D N 0.992 121.430 120.400 0.064 0.000 2.425 175 D HA -0.071 4.579 4.640 0.017 0.000 0.247 175 D C 0.815 177.189 176.300 0.123 0.000 1.147 175 D CA 0.062 54.117 54.000 0.092 0.000 0.879 175 D CB 0.303 41.147 40.800 0.073 0.000 1.179 175 D HN 0.405 nan 8.370 nan 0.000 0.456 176 Y N 3.181 123.494 120.300 0.022 0.000 2.256 176 Y HA -0.161 4.399 4.550 0.018 0.000 0.288 176 Y C 0.538 176.455 175.900 0.027 0.000 1.155 176 Y CA 1.033 59.145 58.100 0.022 0.000 1.203 176 Y CB 0.281 38.750 38.460 0.016 0.000 0.980 176 Y HN 0.320 nan 8.280 nan 0.000 0.530 177 E N 0.822 121.109 120.200 0.146 0.000 2.109 177 E HA 0.429 4.790 4.350 0.017 0.000 0.278 177 E C -1.611 175.012 176.600 0.039 0.000 0.954 177 E CA -0.478 55.966 56.400 0.075 0.000 0.779 177 E CB 1.096 30.895 29.700 0.164 0.000 1.093 177 E HN 0.019 nan 8.360 nan 0.000 0.401 178 V N 4.376 124.302 119.914 0.020 0.000 2.540 178 V HA 0.207 4.338 4.120 0.017 0.000 0.302 178 V C -0.378 175.772 176.094 0.094 0.000 1.035 178 V CA -1.122 61.221 62.300 0.071 0.000 0.873 178 V CB 1.895 33.801 31.823 0.140 0.000 0.992 178 V HN 0.688 nan 8.190 nan 0.000 0.428 179 D N 3.553 123.987 120.400 0.057 0.000 2.412 179 D HA -0.012 4.639 4.640 0.017 0.000 0.257 179 D C 1.476 177.832 176.300 0.093 0.000 1.217 179 D CA 0.218 54.242 54.000 0.040 0.000 0.897 179 D CB 1.083 41.875 40.800 -0.013 0.000 1.132 179 D HN 0.810 nan 8.370 nan 0.000 0.493 180 E N 2.633 122.907 120.200 0.124 0.000 2.204 180 E HA -0.260 4.101 4.350 0.017 0.000 0.195 180 E C 0.983 177.686 176.600 0.171 0.000 0.990 180 E CA 0.696 57.223 56.400 0.212 0.000 0.821 180 E CB -0.058 29.711 29.700 0.115 0.000 0.750 180 E HN 0.423 nan 8.360 nan 0.000 0.477 181 D N 2.027 122.458 120.400 0.051 0.000 2.172 181 D HA -0.211 4.440 4.640 0.017 0.000 0.196 181 D C 2.164 178.422 176.300 -0.070 0.000 0.999 181 D CA 1.924 55.922 54.000 -0.004 0.000 0.856 181 D CB -0.310 40.473 40.800 -0.027 0.000 0.934 181 D HN 0.582 nan 8.370 nan 0.000 0.453 182 I N -3.138 117.310 120.570 -0.203 0.000 3.001 182 I HA -0.068 4.112 4.170 0.017 0.000 0.268 182 I C 0.978 176.815 176.117 -0.467 0.000 1.267 182 I CA 0.737 61.803 61.300 -0.390 0.000 1.472 182 I CB -0.462 37.211 38.000 -0.545 0.000 1.089 182 I HN -0.172 nan 8.210 nan 0.000 0.468 183 F N 1.366 121.293 119.950 -0.037 0.000 2.746 183 F HA 0.337 4.874 4.527 0.017 0.000 0.297 183 F C 1.277 177.058 175.800 -0.031 0.000 1.113 183 F CA -0.404 57.576 58.000 -0.034 0.000 1.367 183 F CB -0.217 38.765 39.000 -0.030 0.000 1.111 183 F HN -0.173 nan 8.300 nan 0.000 0.590 184 R N 1.765 122.323 120.500 0.097 0.000 2.484 184 R HA 0.080 4.430 4.340 0.017 0.000 0.293 184 R C 0.248 176.559 176.300 0.018 0.000 1.023 184 R CA 0.004 56.135 56.100 0.051 0.000 1.037 184 R CB 0.311 30.625 30.300 0.023 0.000 0.951 184 R HN 0.065 nan 8.270 nan 0.000 0.418 185 K N 2.908 123.321 120.400 0.021 0.000 2.485 185 K HA -0.124 4.206 4.320 0.017 0.000 0.277 185 K C 0.378 176.969 176.600 -0.014 0.000 0.990 185 K CA 0.785 57.073 56.287 0.003 0.000 0.994 185 K CB 0.348 32.853 32.500 0.008 0.000 0.906 185 K HN 0.544 nan 8.250 nan 0.000 0.488 186 K N -0.343 120.039 120.400 -0.030 0.000 3.604 186 K HA -0.205 4.125 4.320 0.017 0.000 0.271 186 K C -0.106 176.461 176.600 -0.056 0.000 1.180 186 K CA 0.830 57.094 56.287 -0.039 0.000 1.017 186 K CB -0.726 31.759 32.500 -0.026 0.000 1.292 186 K HN 0.468 nan 8.250 nan 0.000 0.501 187 R N 2.062 122.524 120.500 -0.065 0.000 2.234 187 R HA 0.399 4.749 4.340 0.017 0.000 0.324 187 R C -0.858 175.356 176.300 -0.143 0.000 1.054 187 R CA -0.142 55.905 56.100 -0.090 0.000 0.912 187 R CB 0.538 30.789 30.300 -0.083 0.000 1.030 187 R HN 0.236 nan 8.270 nan 0.000 0.455 188 L N 4.363 125.483 121.223 -0.171 0.000 2.294 188 L HA 0.470 4.820 4.340 0.017 0.000 0.283 188 L C -0.917 175.810 176.870 -0.237 0.000 1.015 188 L CA -0.206 54.462 54.840 -0.287 0.000 0.831 188 L CB 1.730 43.574 42.059 -0.358 0.000 1.217 188 L HN 0.678 nan 8.230 nan 0.000 0.420 189 T N 5.598 120.006 114.554 -0.242 0.000 2.799 189 T HA 0.510 4.870 4.350 0.017 0.000 0.286 189 T C -0.184 174.439 174.700 -0.127 0.000 0.973 189 T CA -0.142 61.864 62.100 -0.158 0.000 1.035 189 T CB 1.107 69.882 68.868 -0.155 0.000 0.932 189 T HN 0.293 nan 8.240 nan 0.000 0.469 190 I N 3.454 123.995 120.570 -0.047 0.000 2.330 190 I HA 0.326 4.507 4.170 0.017 0.000 0.289 190 I C 0.185 176.316 176.117 0.024 0.000 1.001 190 I CA -0.135 61.183 61.300 0.031 0.000 1.193 190 I CB 1.085 39.147 38.000 0.102 0.000 1.345 190 I HN 0.454 nan 8.210 nan 0.000 0.461 191 M N 6.214 125.832 119.600 0.031 0.000 2.152 191 M HA 0.209 4.699 4.480 0.017 0.000 0.354 191 M C -0.451 175.864 176.300 0.025 0.000 1.173 191 M CA -0.462 54.845 55.300 0.011 0.000 1.110 191 M CB 0.517 33.112 32.600 -0.008 0.000 1.366 191 M HN 0.500 nan 8.290 nan 0.000 0.415 192 D N 3.146 123.560 120.400 0.023 0.000 2.615 192 D HA 0.206 4.856 4.640 0.017 0.000 0.236 192 D C -0.158 176.148 176.300 0.010 0.000 1.233 192 D CA -0.256 53.761 54.000 0.027 0.000 0.829 192 D CB -0.185 40.640 40.800 0.041 0.000 1.024 192 D HN 0.298 nan 8.370 nan 0.000 0.490 193 L N 1.598 122.809 121.223 -0.019 0.000 2.483 193 L HA 0.158 4.509 4.340 0.017 0.000 0.275 193 L C 1.105 177.932 176.870 -0.072 0.000 1.220 193 L CA -0.302 54.498 54.840 -0.066 0.000 0.833 193 L CB 0.094 42.071 42.059 -0.136 0.000 1.102 193 L HN 0.260 nan 8.230 nan 0.000 0.490 194 H N 0.946 120.012 119.070 -0.007 0.000 2.836 194 H HA 0.253 4.819 4.556 0.017 0.000 0.368 194 H C -2.477 172.844 175.328 -0.012 0.000 1.164 194 H CA -2.154 53.885 56.048 -0.015 0.000 1.425 194 H CB -0.518 29.237 29.762 -0.012 0.000 1.414 194 H HN 0.346 nan 8.280 nan 0.000 0.614 195 P HA 0.076 nan 4.420 nan 0.000 0.264 195 P C 0.883 178.258 177.300 0.125 0.000 1.193 195 P CA 1.492 64.639 63.100 0.079 0.000 0.763 195 P CB 0.744 32.481 31.700 0.061 0.000 0.810 196 G N 2.578 111.398 108.800 0.034 0.000 2.159 196 G HA2 -0.315 3.655 3.960 0.017 0.000 0.256 196 G HA3 -0.315 3.655 3.960 0.017 0.000 0.256 196 G C 1.104 175.984 174.900 -0.033 0.000 0.977 196 G CA 0.353 45.476 45.100 0.037 0.000 0.652 196 G HN 0.673 nan 8.290 nan 0.000 0.531 197 A N -0.383 122.307 122.820 -0.216 0.000 1.969 197 A HA 0.493 4.824 4.320 0.017 0.000 0.218 197 A C 2.509 180.017 177.584 -0.128 0.000 1.169 197 A CA 2.388 54.238 52.037 -0.311 0.000 0.635 197 A CB -0.305 18.360 19.000 -0.559 0.000 0.810 197 A HN 2.481 nan 8.150 nan 0.000 0.445 198 G N -1.419 107.330 108.800 -0.085 0.000 2.148 198 G HA2 -0.128 3.842 3.960 0.017 0.000 0.120 198 G HA3 -0.128 3.842 3.960 0.017 0.000 0.120 198 G C 0.657 175.537 174.900 -0.034 0.000 1.034 198 G CA 0.415 45.491 45.100 -0.040 0.000 0.710 198 G HN 0.376 nan 8.290 nan 0.000 0.495 199 K N -0.241 120.132 120.400 -0.044 0.000 2.002 199 K HA -0.066 4.265 4.320 0.017 0.000 0.209 199 K C 2.463 179.053 176.600 -0.016 0.000 1.048 199 K CA 2.002 58.270 56.287 -0.032 0.000 0.930 199 K CB -0.191 32.290 32.500 -0.031 0.000 0.714 199 K HN 0.311 nan 8.250 nan 0.000 0.438 200 T N 0.955 115.502 114.554 -0.011 0.000 2.937 200 T HA -0.001 4.360 4.350 0.017 0.000 0.260 200 T C 1.510 176.215 174.700 0.007 0.000 1.051 200 T CA 1.026 63.124 62.100 -0.003 0.000 1.141 200 T CB 0.107 68.972 68.868 -0.005 0.000 0.879 200 T HN 0.175 nan 8.240 nan 0.000 0.459 201 K N -0.144 120.260 120.400 0.008 0.000 2.355 201 K HA 0.316 4.646 4.320 0.017 0.000 0.198 201 K C 2.117 178.728 176.600 0.018 0.000 1.039 201 K CA -0.027 56.270 56.287 0.017 0.000 1.075 201 K CB 0.667 33.179 32.500 0.020 0.000 0.870 201 K HN 0.054 nan 8.250 nan 0.000 0.540 202 R N 0.243 120.750 120.500 0.010 0.000 2.306 202 R HA 0.259 4.609 4.340 0.017 0.000 0.183 202 R C 1.894 178.201 176.300 0.012 0.000 0.937 202 R CA 0.160 56.269 56.100 0.014 0.000 1.118 202 R CB 0.240 30.546 30.300 0.010 0.000 1.224 202 R HN -0.052 nan 8.270 nan 0.000 0.597 203 I N 1.552 122.122 120.570 0.001 0.000 2.163 203 I HA -0.259 3.922 4.170 0.017 0.000 0.240 203 I C 2.271 178.390 176.117 0.003 0.000 1.081 203 I CA 0.815 62.114 61.300 -0.002 0.000 1.353 203 I CB -0.253 37.737 38.000 -0.017 0.000 1.054 203 I HN 0.194 nan 8.210 nan 0.000 0.407 204 L N 2.166 123.390 121.223 0.001 0.000 1.997 204 L HA -0.172 4.179 4.340 0.017 0.000 0.216 204 L C -0.574 176.307 176.870 0.018 0.000 1.074 204 L CA 2.585 57.427 54.840 0.004 0.000 0.763 204 L CB -1.871 40.189 42.059 0.002 0.000 0.890 204 L HN 0.097 nan 8.230 nan 0.000 0.434 205 P HA -0.126 nan 4.420 nan 0.000 0.218 205 P C 1.926 179.247 177.300 0.035 0.000 1.149 205 P CA 1.887 65.005 63.100 0.030 0.000 0.817 205 P CB -0.338 31.383 31.700 0.034 0.000 0.785 206 S N -0.643 115.079 115.700 0.036 0.000 2.368 206 S HA -0.123 4.357 4.470 0.017 0.000 0.224 206 S C 2.011 176.655 174.600 0.072 0.000 1.029 206 S CA 0.965 59.191 58.200 0.044 0.000 0.988 206 S CB -1.653 61.572 63.200 0.041 0.000 0.838 206 S HN 0.052 nan 8.310 nan 0.000 0.462 207 I N 1.445 122.062 120.570 0.079 0.000 2.179 207 I HA -0.130 4.051 4.170 0.017 0.000 0.242 207 I C 2.479 178.698 176.117 0.169 0.000 1.088 207 I CA 1.129 62.519 61.300 0.151 0.000 1.357 207 I CB -0.484 37.544 38.000 0.047 0.000 1.051 207 I HN 0.220 nan 8.210 nan 0.000 0.409 208 V N 0.682 120.644 119.914 0.081 0.000 2.427 208 V HA -0.228 3.902 4.120 0.017 0.000 0.248 208 V C 2.542 178.653 176.094 0.028 0.000 1.051 208 V CA 1.668 63.998 62.300 0.050 0.000 1.048 208 V CB -0.740 31.093 31.823 0.016 0.000 0.666 208 V HN 0.352 nan 8.190 nan 0.000 0.456 209 R N -0.041 120.473 120.500 0.024 0.000 2.091 209 R HA -0.226 4.124 4.340 0.017 0.000 0.238 209 R C 2.377 178.655 176.300 -0.038 0.000 1.136 209 R CA 1.878 57.976 56.100 -0.003 0.000 0.959 209 R CB -0.255 30.046 30.300 0.001 0.000 0.856 209 R HN 0.494 nan 8.270 nan 0.000 0.437 210 E N 0.620 120.804 120.200 -0.026 0.000 2.107 210 E HA -0.065 4.296 4.350 0.017 0.000 0.191 210 E C 1.747 178.169 176.600 -0.296 0.000 0.982 210 E CA 1.277 57.598 56.400 -0.133 0.000 0.809 210 E CB -0.068 29.614 29.700 -0.030 0.000 0.756 210 E HN 0.311 nan 8.360 nan 0.000 0.459 211 A N 0.531 123.257 122.820 -0.157 0.000 1.902 211 A HA -0.141 4.189 4.320 0.017 0.000 0.217 211 A C 2.254 179.763 177.584 -0.125 0.000 1.181 211 A CA 1.419 53.364 52.037 -0.152 0.000 0.623 211 A CB -0.745 18.299 19.000 0.073 0.000 0.818 211 A HN 0.348 nan 8.150 nan 0.000 0.443 212 L N -0.715 120.461 121.223 -0.078 0.000 2.046 212 L HA -0.193 4.158 4.340 0.017 0.000 0.208 212 L C 2.577 179.398 176.870 -0.082 0.000 1.077 212 L CA 1.607 56.411 54.840 -0.060 0.000 0.747 212 L CB -0.367 41.670 42.059 -0.036 0.000 0.896 212 L HN 0.343 nan 8.230 nan 0.000 0.432 213 K N -0.008 120.325 120.400 -0.112 0.000 2.097 213 K HA -0.136 4.195 4.320 0.017 0.000 0.206 213 K C 2.011 178.526 176.600 -0.141 0.000 1.049 213 K CA 1.171 57.386 56.287 -0.119 0.000 0.933 213 K CB -0.091 32.326 32.500 -0.137 0.000 0.717 213 K HN 0.323 nan 8.250 nan 0.000 0.442 214 R N 0.352 120.730 120.500 -0.203 0.000 2.313 214 R HA 0.133 4.483 4.340 0.017 0.000 0.199 214 R C -0.071 176.152 176.300 -0.129 0.000 0.958 214 R CA -0.034 55.941 56.100 -0.208 0.000 1.047 214 R CB 0.222 30.305 30.300 -0.362 0.000 0.955 214 R HN 0.067 nan 8.270 nan 0.000 0.481 215 R N 0.321 120.763 120.500 -0.097 0.000 3.651 215 R HA -0.157 4.194 4.340 0.017 0.000 0.292 215 R C -0.855 175.424 176.300 -0.035 0.000 1.161 215 R CA 0.604 56.671 56.100 -0.055 0.000 0.787 215 R CB -2.581 27.692 30.300 -0.044 0.000 1.249 215 R HN 0.258 nan 8.270 nan 0.000 0.476 216 L N 0.999 122.200 121.223 -0.036 0.000 2.290 216 L HA 0.315 4.665 4.340 0.017 0.000 0.284 216 L C 1.152 178.049 176.870 0.045 0.000 1.078 216 L CA -0.717 54.128 54.840 0.008 0.000 0.815 216 L CB 0.809 42.881 42.059 0.022 0.000 1.162 216 L HN -0.120 nan 8.230 nan 0.000 0.435 217 R N 2.138 122.679 120.500 0.069 0.000 2.399 217 R HA 0.149 4.499 4.340 0.017 0.000 0.324 217 R C -0.794 175.655 176.300 0.249 0.000 1.030 217 R CA 0.370 56.546 56.100 0.126 0.000 0.984 217 R CB -0.001 30.339 30.300 0.066 0.000 0.961 217 R HN 0.561 nan 8.270 nan 0.000 0.433 218 T N 5.331 120.017 114.554 0.220 0.000 2.829 218 T HA 0.444 4.805 4.350 0.017 0.000 0.280 218 T C -1.233 173.397 174.700 -0.117 0.000 0.999 218 T CA -0.640 61.510 62.100 0.084 0.000 0.983 218 T CB 1.339 70.221 68.868 0.024 0.000 0.968 218 T HN 0.385 nan 8.240 nan 0.000 0.446 219 L N 4.109 125.048 121.223 -0.474 0.000 2.325 219 L HA 0.675 5.025 4.340 0.017 0.000 0.281 219 L C -1.347 175.252 176.870 -0.452 0.000 1.004 219 L CA -0.550 53.815 54.840 -0.792 0.000 0.823 219 L CB 0.749 41.876 42.059 -1.554 0.000 1.236 219 L HN 0.626 nan 8.230 nan 0.000 0.415 220 I N 6.188 126.557 120.570 -0.335 0.000 2.354 220 I HA 0.401 4.581 4.170 0.017 0.000 0.292 220 I C -0.835 175.161 176.117 -0.202 0.000 0.989 220 I CA -0.495 60.673 61.300 -0.220 0.000 1.188 220 I CB 1.404 39.316 38.000 -0.147 0.000 1.342 220 I HN 0.446 nan 8.210 nan 0.000 0.457 221 L N 6.266 127.394 121.223 -0.158 0.000 2.333 221 L HA 0.766 5.117 4.340 0.017 0.000 0.280 221 L C -0.108 176.833 176.870 0.119 0.000 1.004 221 L CA -0.583 54.224 54.840 -0.056 0.000 0.820 221 L CB 1.800 43.742 42.059 -0.194 0.000 1.247 221 L HN 0.654 nan 8.230 nan 0.000 0.416 222 A N 4.719 127.599 122.820 0.101 0.000 2.330 222 A HA 0.736 5.066 4.320 0.017 0.000 0.327 222 A C -1.925 175.429 177.584 -0.382 0.000 1.155 222 A CA -1.539 50.452 52.037 -0.077 0.000 0.803 222 A CB 1.066 20.002 19.000 -0.106 0.000 1.208 222 A HN 0.549 nan 8.150 nan 0.000 0.477 223 P HA -0.040 nan 4.420 nan 0.000 0.219 223 P C 0.618 177.532 177.300 -0.644 0.000 1.150 223 P CA 1.815 64.201 63.100 -1.190 0.000 0.814 223 P CB 0.046 30.834 31.700 -1.521 0.000 0.787 224 T N -5.042 109.206 114.554 -0.510 0.000 2.841 224 T HA 0.434 4.794 4.350 0.017 0.000 0.296 224 T C 0.899 175.360 174.700 -0.398 0.000 1.166 224 T CA -0.908 60.950 62.100 -0.403 0.000 1.007 224 T CB 1.893 70.519 68.868 -0.403 0.000 1.253 224 T HN -0.219 nan 8.240 nan 0.000 0.511 225 R N 0.008 120.188 120.500 -0.533 0.000 2.189 225 R HA 0.039 4.389 4.340 0.017 0.000 0.223 225 R C 2.134 178.037 176.300 -0.661 0.000 1.092 225 R CA 0.875 56.548 56.100 -0.712 0.000 0.989 225 R CB -0.655 28.871 30.300 -1.290 0.000 0.876 225 R HN 0.503 nan 8.270 nan 0.000 0.457 226 V N 0.284 119.832 119.914 -0.609 0.000 2.295 226 V HA -0.222 3.909 4.120 0.017 0.000 0.246 226 V C 2.233 178.160 176.094 -0.279 0.000 1.049 226 V CA 1.656 63.664 62.300 -0.485 0.000 1.024 226 V CB -0.240 31.345 31.823 -0.397 0.000 0.648 226 V HN 0.119 nan 8.190 nan 0.000 0.447 227 V N 0.243 120.008 119.914 -0.248 0.000 2.427 227 V HA -0.218 3.913 4.120 0.017 0.000 0.248 227 V C 2.672 178.706 176.094 -0.100 0.000 1.051 227 V CA 1.823 64.026 62.300 -0.162 0.000 1.048 227 V CB -1.114 30.587 31.823 -0.203 0.000 0.666 227 V HN 0.553 nan 8.190 nan 0.000 0.456 228 A N 0.160 122.905 122.820 -0.124 0.000 1.902 228 A HA -0.119 4.212 4.320 0.017 0.000 0.217 228 A C 2.441 180.037 177.584 0.019 0.000 1.181 228 A CA 2.072 54.087 52.037 -0.037 0.000 0.623 228 A CB -0.760 18.204 19.000 -0.060 0.000 0.818 228 A HN 0.560 nan 8.150 nan 0.000 0.443 229 A N -0.369 122.462 122.820 0.018 0.000 1.902 229 A HA -0.153 4.177 4.320 0.017 0.000 0.217 229 A C 1.938 179.588 177.584 0.111 0.000 1.181 229 A CA 1.700 53.804 52.037 0.111 0.000 0.623 229 A CB -0.443 18.714 19.000 0.263 0.000 0.818 229 A HN 0.465 nan 8.150 nan 0.000 0.443 230 E N -0.217 120.037 120.200 0.090 0.000 2.085 230 E HA -0.208 4.152 4.350 0.017 0.000 0.194 230 E C 2.077 178.712 176.600 0.058 0.000 0.994 230 E CA 1.490 57.934 56.400 0.072 0.000 0.801 230 E CB -0.488 29.234 29.700 0.036 0.000 0.743 230 E HN 0.738 nan 8.360 nan 0.000 0.453 231 M N 0.565 120.199 119.600 0.057 0.000 2.117 231 M HA -0.157 4.333 4.480 0.017 0.000 0.262 231 M C 2.321 178.696 176.300 0.124 0.000 1.065 231 M CA 1.321 56.668 55.300 0.079 0.000 1.114 231 M CB -0.241 32.410 32.600 0.085 0.000 1.361 231 M HN -0.028 nan 8.290 nan 0.000 0.408 232 E N 1.087 121.368 120.200 0.134 0.000 2.110 232 E HA -0.214 4.147 4.350 0.017 0.000 0.193 232 E C 1.596 178.239 176.600 0.071 0.000 0.988 232 E CA 1.478 57.944 56.400 0.110 0.000 0.804 232 E CB -0.095 29.523 29.700 -0.137 0.000 0.745 232 E HN 0.569 nan 8.360 nan 0.000 0.458 233 E N 0.021 120.254 120.200 0.055 0.000 2.085 233 E HA -0.180 4.180 4.350 0.017 0.000 0.194 233 E C 1.967 178.599 176.600 0.053 0.000 0.994 233 E CA 1.160 57.588 56.400 0.047 0.000 0.801 233 E CB -0.125 29.602 29.700 0.046 0.000 0.743 233 E HN 0.315 nan 8.360 nan 0.000 0.453 234 A N 0.631 123.487 122.820 0.061 0.000 2.016 234 A HA -0.008 4.322 4.320 0.017 0.000 0.217 234 A C 1.983 179.606 177.584 0.065 0.000 1.162 234 A CA 0.661 52.731 52.037 0.055 0.000 0.662 234 A CB -0.075 18.953 19.000 0.046 0.000 0.812 234 A HN 0.111 nan 8.150 nan 0.000 0.450 235 L N -1.039 120.241 121.223 0.094 0.000 2.640 235 L HA 0.196 4.547 4.340 0.017 0.000 0.230 235 L C 1.107 178.051 176.870 0.124 0.000 1.123 235 L CA -0.378 54.526 54.840 0.106 0.000 0.900 235 L CB -0.038 42.097 42.059 0.126 0.000 1.146 235 L HN 0.271 nan 8.230 nan 0.000 0.484 236 R N 0.858 121.425 120.500 0.111 0.000 2.537 236 R HA 0.127 4.477 4.340 0.017 0.000 0.281 236 R C 1.197 177.546 176.300 0.081 0.000 0.988 236 R CA 1.321 57.480 56.100 0.098 0.000 1.077 236 R CB 0.183 30.518 30.300 0.059 0.000 0.932 236 R HN 0.316 nan 8.270 nan 0.000 0.409 237 G N 3.281 112.134 108.800 0.087 0.000 2.258 237 G HA2 -0.268 3.703 3.960 0.017 0.000 0.233 237 G HA3 -0.268 3.703 3.960 0.017 0.000 0.233 237 G C 0.067 175.005 174.900 0.064 0.000 1.006 237 G CA -0.031 45.110 45.100 0.067 0.000 0.620 237 G HN 0.493 nan 8.290 nan 0.000 0.511 238 L N 2.608 123.873 121.223 0.070 0.000 2.395 238 L HA 0.392 4.742 4.340 0.017 0.000 0.269 238 L C -1.412 175.487 176.870 0.047 0.000 1.133 238 L CA -1.791 53.078 54.840 0.048 0.000 0.812 238 L CB 0.716 42.797 42.059 0.036 0.000 1.125 238 L HN -0.019 nan 8.230 nan 0.000 0.452 239 P HA 0.123 nan 4.420 nan 0.000 0.252 239 P C -0.857 176.435 177.300 -0.013 0.000 1.694 239 P CA 0.288 63.400 63.100 0.021 0.000 1.163 239 P CB -0.403 31.306 31.700 0.015 0.000 1.934 240 I N 2.250 122.795 120.570 -0.042 0.000 2.433 240 I HA 0.357 4.537 4.170 0.017 0.000 0.292 240 I C 0.707 176.705 176.117 -0.198 0.000 1.001 240 I CA -1.156 60.024 61.300 -0.201 0.000 1.119 240 I CB 2.206 39.933 38.000 -0.454 0.000 1.289 240 I HN 0.090 nan 8.210 nan 0.000 0.438 241 R N 5.738 126.140 120.500 -0.164 0.000 2.205 241 R HA 0.261 4.611 4.340 0.017 0.000 0.342 241 R C -1.508 174.697 176.300 -0.158 0.000 1.058 241 R CA -0.163 55.900 56.100 -0.062 0.000 0.904 241 R CB -0.131 30.185 30.300 0.026 0.000 1.089 241 R HN 0.323 nan 8.270 nan 0.000 0.471 242 Y N 3.094 123.396 120.300 0.003 0.000 2.393 242 Y HA 0.138 4.698 4.550 0.016 0.000 0.338 242 Y C 0.503 176.381 175.900 -0.037 0.000 1.029 242 Y CA 0.106 58.198 58.100 -0.014 0.000 1.239 242 Y CB 1.441 39.897 38.460 -0.008 0.000 1.170 242 Y HN 0.470 nan 8.280 nan 0.000 0.515 243 Q N 2.616 122.469 119.800 0.088 0.000 2.715 243 Q HA 0.213 4.564 4.340 0.017 0.000 0.399 243 Q C -0.391 175.636 176.000 0.045 0.000 1.017 243 Q CA -0.294 55.535 55.803 0.043 0.000 1.077 243 Q CB 0.991 29.746 28.738 0.029 0.000 1.350 243 Q HN 0.599 nan 8.270 nan 0.000 0.421 244 T N -0.542 114.049 114.554 0.062 0.000 3.032 244 T HA 0.278 4.638 4.350 0.017 0.000 0.312 244 T C -2.124 172.587 174.700 0.018 0.000 1.078 244 T CA -1.766 60.350 62.100 0.027 0.000 1.028 244 T CB 1.341 70.222 68.868 0.021 0.000 1.091 244 T HN -0.032 nan 8.240 nan 0.000 0.457 245 P HA -0.024 nan 4.420 nan 0.000 0.222 245 P C 1.286 178.612 177.300 0.043 0.000 1.142 245 P CA 0.849 63.959 63.100 0.016 0.000 0.788 245 P CB -0.039 31.669 31.700 0.014 0.000 0.767 246 A N -0.507 122.330 122.820 0.028 0.000 2.070 246 A HA 0.044 4.374 4.320 0.017 0.000 0.220 246 A C 1.168 178.794 177.584 0.071 0.000 1.159 246 A CA 1.042 53.145 52.037 0.110 0.000 0.656 246 A CB -0.445 18.543 19.000 -0.020 0.000 0.800 246 A HN 0.158 nan 8.150 nan 0.000 0.453 247 V N 0.121 120.020 119.914 -0.024 0.000 2.789 247 V HA 0.563 4.694 4.120 0.017 0.000 0.311 247 V C -1.166 174.862 176.094 -0.111 0.000 1.073 247 V CA -0.936 61.270 62.300 -0.157 0.000 0.921 247 V CB 2.087 33.624 31.823 -0.477 0.000 1.009 247 V HN 0.558 nan 8.190 nan 0.000 0.426 248 K N 1.616 121.945 120.400 -0.118 0.000 2.502 248 K HA 0.917 5.248 4.320 0.017 0.000 0.257 248 K C -1.003 175.563 176.600 -0.056 0.000 0.938 248 K CA -0.710 55.547 56.287 -0.051 0.000 0.819 248 K CB 2.156 34.649 32.500 -0.012 0.000 1.333 248 K HN 0.846 nan 8.250 nan 0.000 0.434 249 S N 0.038 115.742 115.700 0.007 0.000 2.556 249 S HA 0.426 4.906 4.470 0.017 0.000 0.280 249 S C -0.886 173.786 174.600 0.119 0.000 1.141 249 S CA -0.875 57.365 58.200 0.068 0.000 0.883 249 S CB 1.675 64.913 63.200 0.063 0.000 1.103 249 S HN 0.524 nan 8.310 nan 0.000 0.453 250 D N 1.229 121.744 120.400 0.192 0.000 2.541 250 D HA 0.201 4.851 4.640 0.017 0.000 0.261 250 D C 0.079 176.491 176.300 0.187 0.000 1.415 250 D CA 1.100 55.218 54.000 0.196 0.000 1.059 250 D CB 0.034 40.967 40.800 0.222 0.000 0.971 250 D HN 0.930 nan 8.370 nan 0.000 0.308 251 H N -1.896 117.206 119.070 0.052 0.000 2.782 251 H HA 0.422 4.988 4.556 0.016 0.000 0.347 251 H C 0.405 175.756 175.328 0.039 0.000 1.038 251 H CA -0.306 55.775 56.048 0.055 0.000 1.255 251 H CB 1.459 31.260 29.762 0.066 0.000 1.623 251 H HN -0.019 nan 8.280 nan 0.000 0.525 252 T N 0.279 114.781 114.554 -0.087 0.000 3.014 252 T HA 0.225 4.585 4.350 0.017 0.000 0.263 252 T C 1.787 176.403 174.700 -0.139 0.000 1.078 252 T CA 0.649 62.672 62.100 -0.128 0.000 1.135 252 T CB -0.291 68.552 68.868 -0.041 0.000 0.895 252 T HN 1.428 nan 8.240 nan 0.000 0.480 253 G N 1.414 110.187 108.800 -0.046 0.000 2.175 253 G HA2 -0.254 3.717 3.960 0.017 0.000 0.244 253 G HA3 -0.254 3.717 3.960 0.017 0.000 0.244 253 G C 0.969 175.885 174.900 0.026 0.000 0.982 253 G CA 0.225 45.339 45.100 0.022 0.000 0.641 253 G HN 0.561 nan 8.290 nan 0.000 0.527 254 R N 0.324 120.832 120.500 0.014 0.000 2.362 254 R HA 0.284 4.634 4.340 0.017 0.000 0.227 254 R C 0.317 176.629 176.300 0.019 0.000 0.905 254 R CA -0.057 56.050 56.100 0.012 0.000 1.067 254 R CB 0.248 30.548 30.300 0.001 0.000 1.078 254 R HN 0.453 nan 8.270 nan 0.000 0.516 255 E N 0.965 121.184 120.200 0.032 0.000 2.481 255 E HA -0.094 4.267 4.350 0.017 0.000 0.263 255 E C 0.917 177.535 176.600 0.029 0.000 0.992 255 E CA 0.328 56.745 56.400 0.028 0.000 0.938 255 E CB 0.468 30.188 29.700 0.034 0.000 0.933 255 E HN 0.325 nan 8.360 nan 0.000 0.453 256 I N -0.938 119.646 120.570 0.023 0.000 4.018 256 I HA 0.207 4.387 4.170 0.017 0.000 0.337 256 I C -0.354 175.796 176.117 0.055 0.000 1.327 256 I CA -0.285 61.037 61.300 0.036 0.000 1.100 256 I CB 0.674 38.687 38.000 0.023 0.000 1.025 256 I HN 0.037 nan 8.210 nan 0.000 0.396 257 V N 2.973 122.899 119.914 0.019 0.000 2.384 257 V HA 0.436 4.566 4.120 0.017 0.000 0.287 257 V C -0.903 175.160 176.094 -0.051 0.000 1.020 257 V CA -0.485 61.807 62.300 -0.013 0.000 0.850 257 V CB 1.327 33.116 31.823 -0.057 0.000 0.987 257 V HN 0.158 nan 8.190 nan 0.000 0.436 258 D N 4.082 124.455 120.400 -0.045 0.000 2.198 258 D HA 0.646 5.296 4.640 0.017 0.000 0.247 258 D C -0.673 175.511 176.300 -0.194 0.000 1.010 258 D CA -0.256 53.692 54.000 -0.087 0.000 0.880 258 D CB 3.015 43.839 40.800 0.040 0.000 1.209 258 D HN 0.403 nan 8.370 nan 0.000 0.451 259 L N 2.543 123.641 121.223 -0.209 0.000 2.409 259 L HA 0.597 4.948 4.340 0.017 0.000 0.272 259 L C -0.966 175.863 176.870 -0.069 0.000 0.980 259 L CA -0.387 54.344 54.840 -0.182 0.000 0.826 259 L CB 1.175 43.075 42.059 -0.265 0.000 1.268 259 L HN 0.509 nan 8.230 nan 0.000 0.407 260 M N 3.098 122.666 119.600 -0.053 0.000 2.880 260 M HA 0.482 4.973 4.480 0.017 0.000 0.269 260 M C -1.605 174.701 176.300 0.011 0.000 1.248 260 M CA -0.736 54.562 55.300 -0.002 0.000 0.821 260 M CB 1.675 34.285 32.600 0.017 0.000 1.650 260 M HN 0.444 nan 8.290 nan 0.000 0.479 261 C N 1.429 120.744 119.300 0.025 0.000 2.604 261 C HA 0.296 4.766 4.460 0.017 0.000 0.396 261 C C 1.826 176.914 174.990 0.162 0.000 1.282 261 C CA -0.020 59.023 59.018 0.043 0.000 2.292 261 C CB -0.299 27.424 27.740 -0.028 0.000 2.633 261 C HN 0.947 nan 8.230 nan 0.000 0.620 262 H N 1.210 120.289 119.070 0.014 0.000 2.289 262 H HA -0.249 4.317 4.556 0.017 0.000 0.294 262 H C 2.140 177.511 175.328 0.072 0.000 1.095 262 H CA 1.633 57.717 56.048 0.060 0.000 1.256 262 H CB -0.038 29.784 29.762 0.099 0.000 1.359 262 H HN 0.821 nan 8.280 nan 0.000 0.487 263 A N 0.577 123.503 122.820 0.178 0.000 1.972 263 A HA -0.156 4.174 4.320 0.017 0.000 0.219 263 A C 2.466 180.073 177.584 0.039 0.000 1.169 263 A CA 1.866 53.941 52.037 0.064 0.000 0.635 263 A CB -0.738 18.276 19.000 0.024 0.000 0.810 263 A HN 0.388 nan 8.150 nan 0.000 0.446 264 T N -0.696 113.898 114.554 0.066 0.000 2.746 264 T HA -0.130 4.231 4.350 0.017 0.000 0.267 264 T C 1.620 176.376 174.700 0.094 0.000 1.039 264 T CA 1.510 63.644 62.100 0.056 0.000 1.142 264 T CB -0.387 68.516 68.868 0.059 0.000 0.866 264 T HN 0.464 nan 8.240 nan 0.000 0.444 265 F N 2.218 122.147 119.950 -0.036 0.000 2.134 265 F HA -0.121 4.417 4.527 0.018 0.000 0.299 265 F C 2.435 178.178 175.800 -0.095 0.000 1.097 265 F CA 1.224 59.187 58.000 -0.062 0.000 1.264 265 F CB -0.993 37.960 39.000 -0.078 0.000 1.001 265 F HN 0.061 nan 8.300 nan 0.000 0.479 266 T N -0.633 113.820 114.554 -0.169 0.000 2.821 266 T HA -0.147 4.213 4.350 0.017 0.000 0.267 266 T C 1.893 176.456 174.700 -0.227 0.000 1.046 266 T CA 1.862 63.797 62.100 -0.275 0.000 1.139 266 T CB -0.540 68.246 68.868 -0.137 0.000 0.871 266 T HN 0.285 nan 8.240 nan 0.000 0.454 267 T N 2.202 116.670 114.554 -0.144 0.000 2.720 267 T HA -0.100 4.261 4.350 0.017 0.000 0.268 267 T C 2.193 176.814 174.700 -0.132 0.000 1.037 267 T CA 0.888 62.914 62.100 -0.124 0.000 1.144 267 T CB -0.114 68.705 68.868 -0.081 0.000 0.864 267 T HN 0.279 nan 8.240 nan 0.000 0.444 268 R N 0.829 121.248 120.500 -0.136 0.000 2.081 268 R HA 0.066 4.416 4.340 0.017 0.000 0.235 268 R C 2.536 178.719 176.300 -0.196 0.000 1.131 268 R CA 0.921 56.948 56.100 -0.121 0.000 0.960 268 R CB -1.035 29.236 30.300 -0.047 0.000 0.856 268 R HN 0.409 nan 8.270 nan 0.000 0.436 269 L N 0.702 121.704 121.223 -0.368 0.000 2.079 269 L HA -0.173 4.178 4.340 0.017 0.000 0.210 269 L C 2.330 179.092 176.870 -0.180 0.000 1.081 269 L CA 1.190 55.796 54.840 -0.390 0.000 0.752 269 L CB -0.384 41.280 42.059 -0.658 0.000 0.896 269 L HN 0.135 nan 8.230 nan 0.000 0.433 270 L N -0.990 120.147 121.223 -0.144 0.000 2.492 270 L HA 0.006 4.356 4.340 0.017 0.000 0.223 270 L C 1.673 178.517 176.870 -0.043 0.000 1.132 270 L CA -0.147 54.659 54.840 -0.058 0.000 0.850 270 L CB -0.193 41.822 42.059 -0.075 0.000 0.966 270 L HN 0.309 nan 8.230 nan 0.000 0.454 271 S N -1.545 114.115 115.700 -0.066 0.000 2.666 271 S HA 0.126 4.607 4.470 0.017 0.000 0.279 271 S C 1.403 175.982 174.600 -0.035 0.000 1.149 271 S CA -0.011 58.157 58.200 -0.052 0.000 1.020 271 S CB 1.182 64.347 63.200 -0.059 0.000 1.127 271 S HN 0.173 nan 8.310 nan 0.000 0.537 272 S N 0.062 115.744 115.700 -0.030 0.000 2.425 272 S HA 0.049 4.529 4.470 0.017 0.000 0.225 272 S C 1.054 175.643 174.600 -0.019 0.000 1.024 272 S CA 0.635 58.822 58.200 -0.022 0.000 0.951 272 S CB -1.552 61.636 63.200 -0.020 0.000 0.796 272 S HN 1.123 nan 8.310 nan 0.000 0.498 273 T N 1.041 115.584 114.554 -0.019 0.000 2.919 273 T HA 0.481 4.841 4.350 0.017 0.000 0.302 273 T C -0.190 174.501 174.700 -0.014 0.000 1.031 273 T CA -0.709 61.384 62.100 -0.012 0.000 1.127 273 T CB 0.616 69.482 68.868 -0.004 0.000 0.952 273 T HN 0.284 nan 8.240 nan 0.000 0.540 274 R N 1.295 121.790 120.500 -0.007 0.000 2.457 274 R HA 0.543 4.893 4.340 0.017 0.000 0.284 274 R C 0.161 176.463 176.300 0.004 0.000 1.024 274 R CA -0.837 55.260 56.100 -0.005 0.000 1.025 274 R CB 1.212 31.511 30.300 -0.001 0.000 1.063 274 R HN 0.762 nan 8.270 nan 0.000 0.493 275 V N 0.852 120.775 119.914 0.015 0.000 2.775 275 V HA 0.376 4.506 4.120 0.017 0.000 0.299 275 V C -1.968 174.103 176.094 -0.038 0.000 1.062 275 V CA -1.967 60.372 62.300 0.064 0.000 1.063 275 V CB 0.270 32.209 31.823 0.192 0.000 0.994 275 V HN 0.617 nan 8.190 nan 0.000 0.483 276 P HA 0.077 nan 4.420 nan 0.000 0.269 276 P C -0.189 176.829 177.300 -0.469 0.000 1.217 276 P CA -0.104 62.747 63.100 -0.415 0.000 0.783 276 P CB 0.197 31.476 31.700 -0.701 0.000 0.898 277 N N 1.901 120.434 118.700 -0.277 0.000 2.807 277 N HA 0.050 4.800 4.740 0.017 0.000 0.259 277 N C -0.655 174.782 175.510 -0.121 0.000 1.149 277 N CA -0.075 52.902 53.050 -0.122 0.000 1.042 277 N CB -0.313 38.152 38.487 -0.036 0.000 1.367 277 N HN 0.354 nan 8.380 nan 0.000 0.516 278 Y N 1.122 121.481 120.300 0.098 0.000 2.620 278 Y HA -0.039 4.521 4.550 0.016 0.000 0.330 278 Y C 1.712 177.640 175.900 0.047 0.000 1.186 278 Y CA 0.172 58.306 58.100 0.058 0.000 1.467 278 Y CB 0.426 38.911 38.460 0.042 0.000 1.262 278 Y HN 0.436 nan 8.280 nan 0.000 0.550 279 N N 1.755 120.566 118.700 0.185 0.000 2.395 279 N HA 0.053 4.803 4.740 0.017 0.000 0.175 279 N C -0.811 174.768 175.510 0.115 0.000 1.029 279 N CA 0.158 53.278 53.050 0.117 0.000 0.897 279 N CB 0.381 38.918 38.487 0.083 0.000 0.991 279 N HN 0.328 nan 8.380 nan 0.000 0.441 280 L N 1.078 122.379 121.223 0.130 0.000 2.438 280 L HA 0.514 4.864 4.340 0.017 0.000 0.270 280 L C -1.774 175.099 176.870 0.005 0.000 0.972 280 L CA -0.487 54.401 54.840 0.081 0.000 0.831 280 L CB 1.699 43.838 42.059 0.133 0.000 1.273 280 L HN -0.088 nan 8.230 nan 0.000 0.405 281 I N 5.783 126.328 120.570 -0.042 0.000 2.410 281 I HA 0.426 4.606 4.170 0.017 0.000 0.286 281 I C -0.887 175.176 176.117 -0.090 0.000 1.009 281 I CA -0.897 60.326 61.300 -0.128 0.000 1.111 281 I CB 1.975 39.910 38.000 -0.108 0.000 1.262 281 I HN 0.226 nan 8.210 nan 0.000 0.443 282 V N 7.207 127.048 119.914 -0.123 0.000 2.328 282 V HA 0.352 4.483 4.120 0.017 0.000 0.278 282 V C 0.031 176.073 176.094 -0.087 0.000 1.021 282 V CA -0.408 61.849 62.300 -0.072 0.000 0.838 282 V CB 1.498 33.279 31.823 -0.070 0.000 0.999 282 V HN 0.709 nan 8.190 nan 0.000 0.447 283 M N 4.535 124.118 119.600 -0.027 0.000 2.047 283 M HA 0.457 4.948 4.480 0.017 0.000 0.342 283 M C -0.704 175.567 176.300 -0.048 0.000 1.058 283 M CA -0.525 54.697 55.300 -0.130 0.000 0.991 283 M CB 0.891 33.273 32.600 -0.362 0.000 1.474 283 M HN 0.625 nan 8.290 nan 0.000 0.419 284 D N 4.093 124.504 120.400 0.018 0.000 2.302 284 D HA 0.097 4.748 4.640 0.017 0.000 0.248 284 D C -0.323 176.016 176.300 0.066 0.000 1.094 284 D CA 0.967 54.987 54.000 0.033 0.000 0.897 284 D CB 0.802 41.605 40.800 0.006 0.000 1.200 284 D HN 0.660 nan 8.370 nan 0.000 0.429 285 E N 1.468 121.691 120.200 0.038 0.000 2.246 285 E HA -0.197 4.164 4.350 0.017 0.000 0.211 285 E C -0.154 176.452 176.600 0.010 0.000 1.278 285 E CA 0.732 57.152 56.400 0.033 0.000 0.694 285 E CB -1.909 27.692 29.700 -0.166 0.000 1.166 285 E HN 0.490 nan 8.360 nan 0.000 0.370 286 A N 1.071 123.899 122.820 0.013 0.000 2.261 286 A HA -0.078 4.252 4.320 0.017 0.000 0.208 286 A C 1.496 179.045 177.584 -0.059 0.000 1.223 286 A CA 0.974 52.895 52.037 -0.193 0.000 0.833 286 A CB -0.551 18.185 19.000 -0.440 0.000 0.830 286 A HN 0.581 nan 8.150 nan 0.000 0.483 287 H N -3.457 115.641 119.070 0.046 0.000 2.740 287 H HA 0.150 4.717 4.556 0.018 0.000 0.265 287 H C 0.427 175.827 175.328 0.121 0.000 0.978 287 H CA -0.707 55.396 56.048 0.092 0.000 1.198 287 H CB -0.679 29.133 29.762 0.083 0.000 1.467 287 H HN 0.400 nan 8.280 nan 0.000 0.511 288 F N 4.728 124.264 119.950 -0.690 0.000 2.549 288 F HA -0.115 4.422 4.527 0.017 0.000 0.400 288 F C 1.284 176.883 175.800 -0.336 0.000 1.011 288 F CA 0.610 58.298 58.000 -0.520 0.000 1.148 288 F CB 0.889 39.655 39.000 -0.390 0.000 0.993 288 F HN 0.213 nan 8.300 nan 0.000 0.540 289 T N 0.815 115.075 114.554 -0.489 0.000 3.129 289 T HA -0.067 4.293 4.350 0.017 0.000 0.251 289 T C 0.587 174.571 174.700 -1.194 0.000 1.117 289 T CA -0.252 61.298 62.100 -0.916 0.000 1.034 289 T CB -0.367 67.852 68.868 -1.082 0.000 0.968 289 T HN 0.639 nan 8.240 nan 0.000 0.526 290 D N 3.260 122.904 120.400 -1.261 0.000 2.533 290 D HA -0.006 4.644 4.640 0.017 0.000 0.236 290 D C -1.111 174.799 176.300 -0.650 0.000 1.137 290 D CA -1.404 51.997 54.000 -0.999 0.000 0.867 290 D CB 1.566 41.525 40.800 -1.403 0.000 1.170 290 D HN 0.085 nan 8.370 nan 0.000 0.474 291 P HA -0.125 nan 4.420 nan 0.000 0.218 291 P C 1.524 178.709 177.300 -0.192 0.000 1.148 291 P CA 0.730 63.669 63.100 -0.269 0.000 0.822 291 P CB 0.023 31.633 31.700 -0.150 0.000 0.784 292 C N -0.667 118.521 119.300 -0.187 0.000 2.435 292 C HA -0.019 4.451 4.460 0.017 0.000 0.279 292 C C 3.230 178.170 174.990 -0.083 0.000 1.321 292 C CA 1.457 60.407 59.018 -0.113 0.000 1.752 292 C CB -1.857 25.833 27.740 -0.084 0.000 1.959 292 C HN 0.314 nan 8.230 nan 0.000 0.500 293 S N 0.407 116.028 115.700 -0.132 0.000 2.371 293 S HA -0.104 4.377 4.470 0.017 0.000 0.224 293 S C 1.882 176.420 174.600 -0.104 0.000 1.029 293 S CA 1.633 59.803 58.200 -0.049 0.000 0.978 293 S CB -0.160 63.061 63.200 0.035 0.000 0.833 293 S HN 0.390 nan 8.310 nan 0.000 0.466 294 V N 2.319 122.145 119.914 -0.147 0.000 2.295 294 V HA -0.154 3.976 4.120 0.017 0.000 0.246 294 V C 2.890 179.001 176.094 0.029 0.000 1.049 294 V CA 1.868 64.144 62.300 -0.039 0.000 1.024 294 V CB -1.384 30.418 31.823 -0.035 0.000 0.648 294 V HN 0.605 nan 8.190 nan 0.000 0.447 295 A N -0.070 122.751 122.820 0.003 0.000 1.933 295 A HA -0.119 4.212 4.320 0.017 0.000 0.218 295 A C 2.422 180.044 177.584 0.064 0.000 1.175 295 A CA 2.100 54.158 52.037 0.036 0.000 0.628 295 A CB -0.767 18.234 19.000 0.001 0.000 0.814 295 A HN 0.585 nan 8.150 nan 0.000 0.444 296 A N -0.297 122.546 122.820 0.037 0.000 1.902 296 A HA -0.169 4.162 4.320 0.017 0.000 0.217 296 A C 2.247 179.930 177.584 0.164 0.000 1.181 296 A CA 1.493 53.599 52.037 0.114 0.000 0.623 296 A CB -0.473 18.589 19.000 0.103 0.000 0.818 296 A HN 0.533 nan 8.150 nan 0.000 0.443 297 R N -0.902 119.617 120.500 0.031 0.000 2.120 297 R HA -0.106 4.245 4.340 0.017 0.000 0.234 297 R C 2.380 178.805 176.300 0.208 0.000 1.123 297 R CA 1.013 57.122 56.100 0.014 0.000 0.975 297 R CB -0.584 29.628 30.300 -0.146 0.000 0.866 297 R HN 0.555 nan 8.270 nan 0.000 0.446 298 G N 0.354 109.278 108.800 0.208 0.000 2.480 298 G HA2 -0.348 3.622 3.960 0.017 0.000 0.216 298 G HA3 -0.348 3.622 3.960 0.017 0.000 0.216 298 G C 1.253 176.272 174.900 0.199 0.000 1.200 298 G CA 0.834 46.061 45.100 0.210 0.000 0.782 298 G HN 0.369 nan 8.290 nan 0.000 0.554 299 Y N 1.414 121.773 120.300 0.098 0.000 2.081 299 Y HA -0.191 4.371 4.550 0.019 0.000 0.280 299 Y C 2.645 178.634 175.900 0.148 0.000 1.163 299 Y CA 1.923 60.084 58.100 0.101 0.000 1.135 299 Y CB -0.264 38.240 38.460 0.073 0.000 0.970 299 Y HN 0.203 nan 8.280 nan 0.000 0.498 300 I N 0.054 120.777 120.570 0.255 0.000 2.179 300 I HA -0.346 3.834 4.170 0.017 0.000 0.242 300 I C 2.598 178.731 176.117 0.026 0.000 1.088 300 I CA 1.767 63.164 61.300 0.162 0.000 1.357 300 I CB -0.710 37.480 38.000 0.317 0.000 1.051 300 I HN 0.356 nan 8.210 nan 0.000 0.409 301 S N -0.520 115.234 115.700 0.090 0.000 2.423 301 S HA -0.132 4.349 4.470 0.017 0.000 0.231 301 S C 1.908 176.511 174.600 0.004 0.000 1.014 301 S CA 1.526 59.748 58.200 0.038 0.000 0.965 301 S CB -0.829 62.500 63.200 0.214 0.000 0.785 301 S HN 0.384 nan 8.310 nan 0.000 0.495 302 T N 2.293 116.833 114.554 -0.024 0.000 2.812 302 T HA 0.064 4.424 4.350 0.017 0.000 0.264 302 T C 2.016 176.643 174.700 -0.122 0.000 1.042 302 T CA 0.828 62.889 62.100 -0.065 0.000 1.140 302 T CB -0.160 68.666 68.868 -0.069 0.000 0.870 302 T HN 0.277 nan 8.240 nan 0.000 0.445 303 R N 0.966 121.334 120.500 -0.219 0.000 2.091 303 R HA -0.022 4.328 4.340 0.017 0.000 0.238 303 R C 2.488 178.730 176.300 -0.095 0.000 1.136 303 R CA 0.787 56.773 56.100 -0.190 0.000 0.959 303 R CB -1.424 28.726 30.300 -0.251 0.000 0.856 303 R HN 0.324 nan 8.270 nan 0.000 0.437 304 V N 1.044 120.905 119.914 -0.089 0.000 2.261 304 V HA -0.236 3.895 4.120 0.017 0.000 0.246 304 V C 2.370 178.432 176.094 -0.055 0.000 1.047 304 V CA 1.982 64.236 62.300 -0.076 0.000 1.015 304 V CB -0.502 31.251 31.823 -0.115 0.000 0.642 304 V HN 0.337 nan 8.190 nan 0.000 0.446 305 E N -0.485 119.688 120.200 -0.046 0.000 2.118 305 E HA -0.232 4.129 4.350 0.017 0.000 0.195 305 E C 2.150 178.734 176.600 -0.026 0.000 0.992 305 E CA 1.465 57.848 56.400 -0.028 0.000 0.804 305 E CB -0.145 29.547 29.700 -0.015 0.000 0.741 305 E HN 0.535 nan 8.360 nan 0.000 0.458 306 M N -1.298 118.283 119.600 -0.033 0.000 2.562 306 M HA 0.053 4.544 4.480 0.017 0.000 0.257 306 M C 1.189 177.477 176.300 -0.019 0.000 1.099 306 M CA 0.884 56.169 55.300 -0.024 0.000 1.099 306 M CB 0.557 33.139 32.600 -0.029 0.000 1.427 306 M HN 0.317 nan 8.290 nan 0.000 0.489 307 G N 0.490 109.277 108.800 -0.023 0.000 2.137 307 G HA2 -0.199 3.771 3.960 0.017 0.000 0.237 307 G HA3 -0.199 3.771 3.960 0.017 0.000 0.237 307 G C 0.493 175.388 174.900 -0.009 0.000 1.002 307 G CA 0.138 45.229 45.100 -0.015 0.000 0.702 307 G HN 0.437 nan 8.290 nan 0.000 0.515 308 E N -0.627 119.565 120.200 -0.013 0.000 2.452 308 E HA 0.503 4.864 4.350 0.017 0.000 0.197 308 E C 1.227 177.835 176.600 0.014 0.000 1.022 308 E CA 1.106 57.507 56.400 0.001 0.000 0.890 308 E CB 0.766 30.465 29.700 -0.003 0.000 0.918 308 E HN 1.239 nan 8.360 nan 0.000 0.496 309 A N 0.159 122.981 122.820 0.002 0.000 2.602 309 A HA 0.773 5.103 4.320 0.017 0.000 0.290 309 A C -1.406 176.171 177.584 -0.012 0.000 1.114 309 A CA -0.171 51.876 52.037 0.016 0.000 0.683 309 A CB 1.363 20.385 19.000 0.037 0.000 1.281 309 A HN 0.021 nan 8.150 nan 0.000 0.416 310 A N -0.311 122.506 122.820 -0.005 0.000 2.337 310 A HA 0.925 5.255 4.320 0.017 0.000 0.329 310 A C -0.059 177.476 177.584 -0.082 0.000 1.146 310 A CA 0.077 52.085 52.037 -0.048 0.000 0.800 310 A CB 1.083 20.072 19.000 -0.018 0.000 1.220 310 A HN 2.495 nan 8.150 nan 0.000 0.472 311 A N 1.516 124.237 122.820 -0.164 0.000 2.454 311 A HA 0.820 5.150 4.320 0.017 0.000 0.302 311 A C -1.019 176.404 177.584 -0.267 0.000 1.079 311 A CA -0.444 51.471 52.037 -0.202 0.000 0.731 311 A CB 0.973 19.821 19.000 -0.254 0.000 1.299 311 A HN 0.774 nan 8.150 nan 0.000 0.413 312 I N 1.572 122.046 120.570 -0.159 0.000 2.447 312 I HA 0.387 4.568 4.170 0.017 0.000 0.287 312 I C -1.441 174.752 176.117 0.127 0.000 1.023 312 I CA -0.253 60.980 61.300 -0.112 0.000 1.083 312 I CB 1.658 39.592 38.000 -0.109 0.000 1.245 312 I HN 0.417 nan 8.210 nan 0.000 0.434 313 F N 6.372 126.240 119.950 -0.135 0.000 2.361 313 F HA 0.515 5.053 4.527 0.017 0.000 0.364 313 F C 0.148 175.912 175.800 -0.060 0.000 1.120 313 F CA -1.211 56.714 58.000 -0.125 0.000 1.102 313 F CB 1.167 40.057 39.000 -0.183 0.000 1.183 313 F HN 0.247 nan 8.300 nan 0.000 0.476 314 M N 3.177 122.851 119.600 0.124 0.000 2.180 314 M HA 0.501 4.992 4.480 0.017 0.000 0.350 314 M C -0.032 176.319 176.300 0.085 0.000 1.125 314 M CA -0.213 55.130 55.300 0.072 0.000 1.031 314 M CB 2.079 34.698 32.600 0.031 0.000 1.623 314 M HN 0.582 nan 8.290 nan 0.000 0.451 315 T N 0.895 115.500 114.554 0.086 0.000 3.289 315 T HA 0.466 4.827 4.350 0.017 0.000 0.370 315 T C 0.119 174.837 174.700 0.030 0.000 1.546 315 T CA -0.167 61.993 62.100 0.100 0.000 1.144 315 T CB 1.226 70.234 68.868 0.233 0.000 1.379 315 T HN 0.711 nan 8.240 nan 0.000 0.478 316 A N 2.533 125.341 122.820 -0.019 0.000 2.119 316 A HA 0.267 4.598 4.320 0.017 0.000 0.217 316 A C 1.266 178.799 177.584 -0.086 0.000 1.153 316 A CA 1.446 53.459 52.037 -0.041 0.000 0.692 316 A CB -0.385 18.591 19.000 -0.040 0.000 0.799 316 A HN 1.295 nan 8.150 nan 0.000 0.458 317 T N -1.439 113.009 114.554 -0.176 0.000 3.504 317 T HA 0.446 4.807 4.350 0.017 0.000 0.286 317 T C -3.009 171.625 174.700 -0.110 0.000 1.530 317 T CA -1.898 60.073 62.100 -0.214 0.000 1.652 317 T CB 1.071 69.695 68.868 -0.407 0.000 0.895 317 T HN 0.077 nan 8.240 nan 0.000 0.674 318 P HA 0.243 nan 4.420 nan 0.000 0.269 318 P C -2.678 174.695 177.300 0.122 0.000 1.217 318 P CA -1.261 61.913 63.100 0.124 0.000 0.783 318 P CB -0.480 31.298 31.700 0.130 0.000 0.898 319 P HA 0.076 nan 4.420 nan 0.000 0.265 319 P C 0.955 178.292 177.300 0.062 0.000 1.193 319 P CA 1.341 64.524 63.100 0.138 0.000 0.765 319 P CB -0.203 31.590 31.700 0.155 0.000 0.823 320 G N 1.392 110.214 108.800 0.037 0.000 2.159 320 G HA2 -0.209 3.761 3.960 0.017 0.000 0.227 320 G HA3 -0.209 3.761 3.960 0.017 0.000 0.227 320 G C 0.230 175.134 174.900 0.007 0.000 0.986 320 G CA -0.270 44.834 45.100 0.008 0.000 0.651 320 G HN 0.548 nan 8.290 nan 0.000 0.523 321 S N 0.116 115.821 115.700 0.009 0.000 2.531 321 S HA 0.480 4.960 4.470 0.017 0.000 0.279 321 S C 1.292 175.878 174.600 -0.023 0.000 1.305 321 S CA 0.560 58.750 58.200 -0.016 0.000 1.058 321 S CB 0.848 64.021 63.200 -0.045 0.000 0.899 321 S HN 0.876 nan 8.310 nan 0.000 0.493 322 I N -0.511 120.040 120.570 -0.031 0.000 4.526 322 I HA 0.358 4.539 4.170 0.017 0.000 0.330 322 I C 0.064 176.149 176.117 -0.053 0.000 1.323 322 I CA -0.381 60.899 61.300 -0.033 0.000 1.218 322 I CB -0.293 37.698 38.000 -0.015 0.000 1.233 322 I HN 0.332 nan 8.210 nan 0.000 0.430 323 D N 3.547 123.911 120.400 -0.061 0.000 2.380 323 D HA 0.350 5.001 4.640 0.017 0.000 0.230 323 D C -1.779 174.424 176.300 -0.161 0.000 1.154 323 D CA -2.145 51.816 54.000 -0.064 0.000 0.859 323 D CB 1.869 42.656 40.800 -0.021 0.000 1.045 323 D HN -0.013 nan 8.370 nan 0.000 0.495 324 P HA 0.092 nan 4.420 nan 0.000 0.236 324 P C -0.286 176.519 177.300 -0.825 0.000 1.177 324 P CA 0.407 63.126 63.100 -0.635 0.000 0.773 324 P CB 0.042 31.186 31.700 -0.927 0.000 0.878 325 F N 1.043 120.891 119.950 -0.171 0.000 2.471 325 F HA 0.356 4.893 4.527 0.018 0.000 0.318 325 F C -1.896 173.827 175.800 -0.128 0.000 1.308 325 F CA -2.489 55.407 58.000 -0.173 0.000 1.162 325 F CB 0.067 38.984 39.000 -0.138 0.000 1.383 325 F HN -0.122 nan 8.300 nan 0.000 0.552 326 P HA 0.028 nan 4.420 nan 0.000 0.277 326 P C -0.381 176.894 177.300 -0.042 0.000 1.276 326 P CA -0.507 62.580 63.100 -0.021 0.000 0.788 326 P CB 0.795 32.475 31.700 -0.035 0.000 1.114 327 Q N 0.279 120.023 119.800 -0.093 0.000 2.395 327 Q HA 0.253 4.603 4.340 0.017 0.000 0.271 327 Q C -0.415 175.401 176.000 -0.307 0.000 1.026 327 Q CA -0.006 55.657 55.803 -0.234 0.000 0.900 327 Q CB 0.255 28.778 28.738 -0.358 0.000 1.266 327 Q HN 0.570 nan 8.270 nan 0.000 0.430 328 S N 2.350 117.892 115.700 -0.263 0.000 2.632 328 S HA 0.376 4.856 4.470 0.017 0.000 0.289 328 S C 0.202 174.737 174.600 -0.108 0.000 1.115 328 S CA -0.953 57.171 58.200 -0.126 0.000 0.889 328 S CB 1.300 64.487 63.200 -0.021 0.000 1.116 328 S HN 0.752 nan 8.310 nan 0.000 0.486 329 N N 0.813 119.542 118.700 0.049 0.000 2.244 329 N HA 0.061 4.811 4.740 0.017 0.000 0.183 329 N C 0.281 175.812 175.510 0.035 0.000 1.016 329 N CA 0.880 53.977 53.050 0.077 0.000 0.866 329 N CB -0.146 38.409 38.487 0.113 0.000 0.980 329 N HN 0.572 nan 8.380 nan 0.000 0.430 330 S N -0.560 115.158 115.700 0.030 0.000 2.599 330 S HA 0.527 5.007 4.470 0.017 0.000 0.287 330 S C -2.757 171.855 174.600 0.020 0.000 1.105 330 S CA -1.582 56.634 58.200 0.027 0.000 0.899 330 S CB 1.660 64.886 63.200 0.043 0.000 1.100 330 S HN -0.217 nan 8.310 nan 0.000 0.482 331 P HA 0.295 nan 4.420 nan 0.000 0.268 331 P C -1.105 176.216 177.300 0.036 0.000 1.204 331 P CA 0.165 63.275 63.100 0.016 0.000 0.768 331 P CB 0.175 31.883 31.700 0.013 0.000 0.842 332 I N 1.833 122.427 120.570 0.040 0.000 2.404 332 I HA 0.244 4.425 4.170 0.017 0.000 0.293 332 I C 0.720 176.878 176.117 0.069 0.000 0.992 332 I CA -0.716 60.627 61.300 0.073 0.000 1.149 332 I CB 1.647 39.703 38.000 0.093 0.000 1.315 332 I HN 0.282 nan 8.210 nan 0.000 0.446 333 E N 6.293 126.541 120.200 0.081 0.000 2.052 333 E HA 0.109 4.469 4.350 0.017 0.000 0.283 333 E C -1.082 175.584 176.600 0.110 0.000 1.071 333 E CA -0.602 55.836 56.400 0.062 0.000 0.851 333 E CB 0.627 30.351 29.700 0.040 0.000 1.066 333 E HN 0.425 nan 8.360 nan 0.000 0.396 334 D N 5.326 125.795 120.400 0.115 0.000 2.295 334 D HA 0.273 4.923 4.640 0.017 0.000 0.248 334 D C -0.158 176.238 176.300 0.161 0.000 1.154 334 D CA 0.025 54.178 54.000 0.254 0.000 0.857 334 D CB 0.946 41.852 40.800 0.177 0.000 1.117 334 D HN 0.424 nan 8.370 nan 0.000 0.468 335 I N 1.450 122.082 120.570 0.104 0.000 2.447 335 I HA 0.161 4.341 4.170 0.017 0.000 0.287 335 I C 0.203 175.993 176.117 -0.544 0.000 1.023 335 I CA -0.722 60.467 61.300 -0.184 0.000 1.083 335 I CB 2.353 40.200 38.000 -0.255 0.000 1.245 335 I HN 0.122 nan 8.210 nan 0.000 0.434 336 E N 7.143 126.932 120.200 -0.685 0.000 2.146 336 E HA 0.535 4.896 4.350 0.017 0.000 0.282 336 E C -0.990 175.237 176.600 -0.622 0.000 0.989 336 E CA -0.553 55.238 56.400 -1.015 0.000 0.799 336 E CB 0.931 30.087 29.700 -0.907 0.000 1.088 336 E HN 0.498 nan 8.360 nan 0.000 0.397 337 R N 3.125 123.264 120.500 -0.603 0.000 2.707 337 R HA 0.200 4.551 4.340 0.017 0.000 0.272 337 R C -0.891 175.258 176.300 -0.252 0.000 1.011 337 R CA -0.928 54.895 56.100 -0.462 0.000 0.893 337 R CB 1.517 31.357 30.300 -0.768 0.000 1.233 337 R HN 0.560 nan 8.270 nan 0.000 0.464 338 E N 2.122 122.280 120.200 -0.071 0.000 2.415 338 E HA 0.086 4.447 4.350 0.017 0.000 0.263 338 E C -0.791 175.971 176.600 0.270 0.000 0.995 338 E CA 0.289 56.757 56.400 0.114 0.000 0.915 338 E CB 0.573 30.395 29.700 0.203 0.000 0.951 338 E HN 0.297 nan 8.360 nan 0.000 0.449 339 I N 6.868 127.522 120.570 0.140 0.000 2.436 339 I HA 0.272 4.452 4.170 0.017 0.000 0.289 339 I C -2.046 174.011 176.117 -0.100 0.000 1.010 339 I CA -2.390 58.925 61.300 0.024 0.000 1.098 339 I CB 1.898 39.892 38.000 -0.010 0.000 1.266 339 I HN 0.455 nan 8.210 nan 0.000 0.434 340 P HA 0.091 nan 4.420 nan 0.000 0.268 340 P C -0.291 177.025 177.300 0.027 0.000 1.205 340 P CA 0.094 62.980 63.100 -0.356 0.000 0.771 340 P CB 0.950 32.188 31.700 -0.769 0.000 0.858 341 E N 1.169 121.405 120.200 0.060 0.000 2.364 341 E HA 0.054 4.414 4.350 0.017 0.000 0.196 341 E C 0.673 177.310 176.600 0.063 0.000 0.990 341 E CA 0.223 56.675 56.400 0.088 0.000 0.886 341 E CB 0.307 30.055 29.700 0.081 0.000 0.866 341 E HN 0.348 nan 8.360 nan 0.000 0.493 342 R N 0.197 120.748 120.500 0.085 0.000 2.950 342 R HA 0.409 4.759 4.340 0.017 0.000 0.253 342 R C -0.185 176.218 176.300 0.172 0.000 1.168 342 R CA -0.820 55.328 56.100 0.081 0.000 1.014 342 R CB 0.883 31.224 30.300 0.068 0.000 1.228 342 R HN -0.103 nan 8.270 nan 0.000 0.487 343 S N 1.153 116.896 115.700 0.072 0.000 2.554 343 S HA 0.011 4.492 4.470 0.017 0.000 0.290 343 S C -0.414 174.291 174.600 0.175 0.000 1.309 343 S CA 0.408 58.601 58.200 -0.012 0.000 1.047 343 S CB -0.036 63.083 63.200 -0.136 0.000 0.828 343 S HN 0.448 nan 8.310 nan 0.000 0.509 344 W N 1.736 123.025 121.300 -0.018 0.000 2.936 344 W HA 0.614 5.284 4.660 0.017 0.000 0.338 344 W C 0.010 176.569 176.519 0.068 0.000 1.121 344 W CA -0.965 56.426 57.345 0.076 0.000 1.209 344 W CB 0.576 30.140 29.460 0.173 0.000 1.420 344 W HN 0.527 nan 8.180 nan 0.000 0.516 345 N N 0.090 118.903 118.700 0.188 0.000 2.387 345 N HA 0.003 4.753 4.740 0.017 0.000 0.176 345 N C -0.185 175.423 175.510 0.164 0.000 1.022 345 N CA 0.955 54.046 53.050 0.068 0.000 0.883 345 N CB 0.571 39.096 38.487 0.064 0.000 1.019 345 N HN 0.513 nan 8.380 nan 0.000 0.435 346 T N -2.521 112.220 114.554 0.312 0.000 2.886 346 T HA 0.437 4.797 4.350 0.017 0.000 0.330 346 T C -0.137 174.677 174.700 0.190 0.000 1.488 346 T CA 0.340 62.577 62.100 0.229 0.000 1.054 346 T CB 1.355 70.290 68.868 0.112 0.000 1.348 346 T HN 0.289 nan 8.240 nan 0.000 0.489 347 G N 1.615 110.454 108.800 0.065 0.000 2.175 347 G HA2 -0.174 3.796 3.960 0.017 0.000 0.244 347 G HA3 -0.174 3.796 3.960 0.017 0.000 0.244 347 G C 0.082 174.741 174.900 -0.403 0.000 0.982 347 G CA 0.299 45.297 45.100 -0.169 0.000 0.641 347 G HN 0.728 nan 8.290 nan 0.000 0.527 348 F N 1.279 121.213 119.950 -0.026 0.000 2.879 348 F HA 0.376 4.914 4.527 0.018 0.000 0.354 348 F C 1.206 176.770 175.800 -0.393 0.000 1.291 348 F CA -0.732 57.054 58.000 -0.358 0.000 1.238 348 F CB 0.768 39.233 39.000 -0.891 0.000 1.005 348 F HN -0.052 nan 8.300 nan 0.000 0.508 349 D N 0.601 121.018 120.400 0.027 0.000 2.182 349 D HA -0.212 4.439 4.640 0.017 0.000 0.201 349 D C 2.232 178.578 176.300 0.077 0.000 0.986 349 D CA 1.400 55.450 54.000 0.083 0.000 0.847 349 D CB -0.190 40.682 40.800 0.120 0.000 0.942 349 D HN 0.547 nan 8.370 nan 0.000 0.467 350 W N 0.807 122.166 121.300 0.097 0.000 2.387 350 W HA -0.093 4.578 4.660 0.017 0.000 0.272 350 W C 1.360 177.947 176.519 0.113 0.000 1.224 350 W CA 0.346 57.739 57.345 0.081 0.000 1.210 350 W CB -1.025 28.444 29.460 0.014 0.000 1.125 350 W HN 0.038 nan 8.180 nan 0.000 0.572 351 I N 2.016 122.270 120.570 -0.526 0.000 2.277 351 I HA -0.221 3.959 4.170 0.017 0.000 0.243 351 I C 2.628 178.855 176.117 0.185 0.000 1.094 351 I CA 2.319 63.365 61.300 -0.423 0.000 1.393 351 I CB -0.787 36.765 38.000 -0.747 0.000 1.078 351 I HN -0.061 nan 8.210 nan 0.000 0.417 352 T N -3.447 111.214 114.554 0.177 0.000 3.057 352 T HA 0.054 4.415 4.350 0.017 0.000 0.254 352 T C 1.218 176.064 174.700 0.245 0.000 1.094 352 T CA 0.268 62.526 62.100 0.264 0.000 1.088 352 T CB -0.110 68.877 68.868 0.199 0.000 0.934 352 T HN 0.103 nan 8.240 nan 0.000 0.497 353 D N 0.293 120.827 120.400 0.223 0.000 2.289 353 D HA 0.103 4.754 4.640 0.017 0.000 0.207 353 D C 0.300 176.732 176.300 0.219 0.000 0.966 353 D CA 0.092 54.209 54.000 0.194 0.000 0.868 353 D CB -0.336 40.570 40.800 0.177 0.000 0.943 353 D HN 0.469 nan 8.370 nan 0.000 0.514 354 Y N 2.193 122.581 120.300 0.146 0.000 2.702 354 Y HA -0.093 4.468 4.550 0.017 0.000 0.336 354 Y C 1.417 177.365 175.900 0.080 0.000 1.235 354 Y CA 0.549 58.717 58.100 0.112 0.000 1.492 354 Y CB 0.727 39.258 38.460 0.118 0.000 1.308 354 Y HN -0.172 nan 8.280 nan 0.000 0.589 355 Q N 3.890 123.348 119.800 -0.570 0.000 2.391 355 Q HA 0.175 4.525 4.340 0.017 0.000 0.211 355 Q C 0.932 176.645 176.000 -0.479 0.000 0.908 355 Q CA 0.718 56.286 55.803 -0.391 0.000 0.920 355 Q CB 0.381 28.951 28.738 -0.280 0.000 1.056 355 Q HN 0.926 nan 8.270 nan 0.000 0.523 356 G N 0.962 109.195 108.800 -0.945 0.000 2.574 356 G HA2 0.338 4.309 3.960 0.017 0.000 0.248 356 G HA3 0.338 4.309 3.960 0.017 0.000 0.248 356 G C -0.612 174.193 174.900 -0.158 0.000 1.422 356 G CA -0.477 44.336 45.100 -0.479 0.000 1.051 356 G HN -0.038 nan 8.290 nan 0.000 0.560 357 K N -0.002 120.360 120.400 -0.064 0.000 2.185 357 K HA 0.526 4.857 4.320 0.017 0.000 0.269 357 K C -0.831 175.797 176.600 0.047 0.000 0.987 357 K CA -0.136 56.068 56.287 -0.139 0.000 0.865 357 K CB 1.754 33.936 32.500 -0.530 0.000 1.090 357 K HN 0.308 nan 8.250 nan 0.000 0.450 358 T N 1.639 116.148 114.554 -0.075 0.000 2.829 358 T HA 0.339 4.699 4.350 0.017 0.000 0.280 358 T C -0.685 174.012 174.700 -0.004 0.000 0.999 358 T CA -0.708 61.288 62.100 -0.174 0.000 0.983 358 T CB 1.356 69.825 68.868 -0.665 0.000 0.968 358 T HN 0.135 nan 8.240 nan 0.000 0.446 359 V N 3.807 123.724 119.914 0.006 0.000 2.347 359 V HA 0.405 4.535 4.120 0.017 0.000 0.280 359 V C -0.911 175.192 176.094 0.015 0.000 1.021 359 V CA -0.959 61.265 62.300 -0.128 0.000 0.847 359 V CB 1.172 32.863 31.823 -0.220 0.000 0.990 359 V HN 0.792 nan 8.190 nan 0.000 0.444 360 W N 6.869 128.062 121.300 -0.178 0.000 2.361 360 W HA 0.590 5.261 4.660 0.018 0.000 0.314 360 W C -1.229 175.203 176.519 -0.144 0.000 1.041 360 W CA -2.217 55.112 57.345 -0.026 0.000 1.241 360 W CB 1.353 30.880 29.460 0.110 0.000 1.279 360 W HN 0.420 nan 8.180 nan 0.000 0.436 361 F N 5.624 125.874 119.950 0.500 0.000 2.438 361 F HA 0.307 4.844 4.527 0.017 0.000 0.356 361 F C 0.789 176.795 175.800 0.344 0.000 1.099 361 F CA -0.258 57.941 58.000 0.333 0.000 1.185 361 F CB 0.767 39.917 39.000 0.250 0.000 1.115 361 F HN 0.084 nan 8.300 nan 0.000 0.526 362 V N 2.453 122.549 119.914 0.304 0.000 2.680 362 V HA 0.509 4.639 4.120 0.017 0.000 0.309 362 V C -2.133 174.056 176.094 0.158 0.000 1.052 362 V CA -1.923 60.475 62.300 0.164 0.000 0.908 362 V CB 1.837 33.645 31.823 -0.025 0.000 1.001 362 V HN 0.534 nan 8.190 nan 0.000 0.431 363 P HA 0.062 nan 4.420 nan 0.000 0.233 363 P C 0.429 177.770 177.300 0.069 0.000 1.167 363 P CA 1.049 64.212 63.100 0.105 0.000 0.770 363 P CB 0.348 32.100 31.700 0.087 0.000 0.837 364 S N -2.143 113.584 115.700 0.046 0.000 2.570 364 S HA 0.395 4.875 4.470 0.017 0.000 0.270 364 S C 0.676 175.280 174.600 0.005 0.000 1.149 364 S CA -0.783 57.432 58.200 0.024 0.000 0.837 364 S CB 0.558 63.766 63.200 0.012 0.000 1.124 364 S HN -0.192 nan 8.310 nan 0.000 0.465 365 I N 1.655 122.227 120.570 0.002 0.000 2.286 365 I HA -0.116 4.065 4.170 0.017 0.000 0.248 365 I C 2.742 178.841 176.117 -0.029 0.000 1.115 365 I CA 1.267 62.560 61.300 -0.012 0.000 1.392 365 I CB -0.187 37.811 38.000 -0.002 0.000 1.065 365 I HN 0.807 nan 8.210 nan 0.000 0.418 366 K N 2.046 122.433 120.400 -0.022 0.000 2.026 366 K HA -0.187 4.144 4.320 0.017 0.000 0.208 366 K C 2.129 178.702 176.600 -0.045 0.000 1.048 366 K CA 1.850 58.120 56.287 -0.028 0.000 0.929 366 K CB -0.230 32.262 32.500 -0.014 0.000 0.713 366 K HN 0.274 nan 8.250 nan 0.000 0.439 367 A N 1.042 123.838 122.820 -0.040 0.000 1.908 367 A HA -0.073 4.258 4.320 0.017 0.000 0.218 367 A C 2.490 180.002 177.584 -0.119 0.000 1.181 367 A CA 2.039 54.041 52.037 -0.059 0.000 0.627 367 A CB -1.248 17.734 19.000 -0.030 0.000 0.818 367 A HN 0.569 nan 8.150 nan 0.000 0.445 368 G N 0.169 108.899 108.800 -0.117 0.000 2.421 368 G HA2 -0.300 3.670 3.960 0.017 0.000 0.216 368 G HA3 -0.300 3.670 3.960 0.017 0.000 0.216 368 G C 1.403 176.200 174.900 -0.171 0.000 1.171 368 G CA 1.070 46.069 45.100 -0.168 0.000 0.775 368 G HN 0.538 nan 8.290 nan 0.000 0.543 369 N N 1.049 119.678 118.700 -0.118 0.000 2.060 369 N HA -0.140 4.611 4.740 0.017 0.000 0.195 369 N C 1.834 177.263 175.510 -0.135 0.000 1.028 369 N CA 1.656 54.641 53.050 -0.110 0.000 0.861 369 N CB -0.563 37.879 38.487 -0.075 0.000 1.029 369 N HN 0.345 nan 8.380 nan 0.000 0.428 370 D N 0.350 120.671 120.400 -0.132 0.000 2.097 370 D HA 0.002 4.652 4.640 0.017 0.000 0.195 370 D C 2.066 178.246 176.300 -0.201 0.000 0.989 370 D CA 0.646 54.561 54.000 -0.141 0.000 0.827 370 D CB -0.103 40.637 40.800 -0.100 0.000 0.966 370 D HN 0.214 nan 8.370 nan 0.000 0.456 371 I N 0.242 120.664 120.570 -0.247 0.000 2.252 371 I HA -0.187 3.993 4.170 0.017 0.000 0.245 371 I C 2.391 178.293 176.117 -0.360 0.000 1.102 371 I CA 1.003 62.096 61.300 -0.346 0.000 1.385 371 I CB -0.190 37.422 38.000 -0.646 0.000 1.064 371 I HN 0.024 nan 8.210 nan 0.000 0.414 372 A N 1.550 124.190 122.820 -0.301 0.000 1.933 372 A HA -0.228 4.102 4.320 0.017 0.000 0.218 372 A C 2.146 179.600 177.584 -0.216 0.000 1.175 372 A CA 2.033 53.926 52.037 -0.240 0.000 0.628 372 A CB -0.877 18.016 19.000 -0.178 0.000 0.814 372 A HN 0.628 nan 8.150 nan 0.000 0.444 373 N N -0.216 118.360 118.700 -0.205 0.000 2.270 373 N HA -0.151 4.599 4.740 0.017 0.000 0.181 373 N C 1.898 177.260 175.510 -0.246 0.000 1.016 373 N CA 1.579 54.517 53.050 -0.187 0.000 0.870 373 N CB -1.081 37.316 38.487 -0.150 0.000 0.979 373 N HN 0.459 nan 8.380 nan 0.000 0.431 374 C N 0.929 120.026 119.300 -0.338 0.000 2.425 374 C HA 0.107 4.578 4.460 0.017 0.000 0.277 374 C C 2.818 177.506 174.990 -0.504 0.000 1.280 374 C CA 0.223 58.936 59.018 -0.508 0.000 1.744 374 C CB -1.449 25.814 27.740 -0.794 0.000 1.989 374 C HN 0.477 nan 8.230 nan 0.000 0.491 375 L N 0.102 121.081 121.223 -0.407 0.000 2.156 375 L HA -0.017 4.334 4.340 0.017 0.000 0.208 375 L C 2.967 179.702 176.870 -0.225 0.000 1.095 375 L CA 1.238 55.876 54.840 -0.336 0.000 0.770 375 L CB -0.616 41.170 42.059 -0.455 0.000 0.914 375 L HN 0.275 nan 8.230 nan 0.000 0.439 376 R N 0.810 121.196 120.500 -0.190 0.000 2.148 376 R HA -0.130 4.220 4.340 0.017 0.000 0.227 376 R C 1.958 178.193 176.300 -0.108 0.000 1.103 376 R CA 1.074 57.103 56.100 -0.118 0.000 0.983 376 R CB -0.141 30.099 30.300 -0.100 0.000 0.874 376 R HN 0.430 nan 8.270 nan 0.000 0.451 377 K N -0.310 120.002 120.400 -0.146 0.000 2.555 377 K HA 0.096 4.427 4.320 0.017 0.000 0.193 377 K C 1.106 177.643 176.600 -0.105 0.000 1.032 377 K CA 0.860 57.072 56.287 -0.125 0.000 1.004 377 K CB 0.397 32.806 32.500 -0.151 0.000 0.804 377 K HN -0.153 nan 8.250 nan 0.000 0.496 378 S N 0.224 115.863 115.700 -0.102 0.000 2.540 378 S HA 0.220 4.700 4.470 0.017 0.000 0.218 378 S C 1.078 175.668 174.600 -0.017 0.000 0.977 378 S CA 0.034 58.202 58.200 -0.054 0.000 0.918 378 S CB 0.757 63.930 63.200 -0.045 0.000 0.806 378 S HN 0.660 nan 8.310 nan 0.000 0.496 379 G N 1.597 110.383 108.800 -0.023 0.000 2.141 379 G HA2 -0.231 3.739 3.960 0.017 0.000 0.242 379 G HA3 -0.231 3.739 3.960 0.017 0.000 0.242 379 G C -0.103 174.816 174.900 0.033 0.000 0.982 379 G CA -0.185 44.917 45.100 0.003 0.000 0.662 379 G HN 0.334 nan 8.290 nan 0.000 0.527 380 K N 0.567 120.986 120.400 0.031 0.000 2.249 380 K HA 0.560 4.891 4.320 0.017 0.000 0.280 380 K C 0.859 177.518 176.600 0.100 0.000 1.033 380 K CA -0.338 56.008 56.287 0.098 0.000 0.946 380 K CB 0.375 32.918 32.500 0.072 0.000 1.005 380 K HN 0.360 nan 8.250 nan 0.000 0.469 381 R N 1.802 122.402 120.500 0.167 0.000 2.242 381 R HA 0.265 4.615 4.340 0.017 0.000 0.334 381 R C -0.747 175.688 176.300 0.225 0.000 1.071 381 R CA -0.461 55.737 56.100 0.163 0.000 0.922 381 R CB 0.507 30.911 30.300 0.173 0.000 1.023 381 R HN 0.175 nan 8.270 nan 0.000 0.458 382 V N 5.756 125.744 119.914 0.123 0.000 2.448 382 V HA 0.423 4.553 4.120 0.017 0.000 0.295 382 V C 0.073 176.167 176.094 -0.000 0.000 1.025 382 V CA -0.745 61.611 62.300 0.093 0.000 0.859 382 V CB 1.827 33.653 31.823 0.005 0.000 0.988 382 V HN 0.628 nan 8.190 nan 0.000 0.431 383 I N 4.286 124.807 120.570 -0.083 0.000 2.378 383 I HA 0.422 4.602 4.170 0.017 0.000 0.291 383 I C -0.087 175.925 176.117 -0.174 0.000 0.992 383 I CA -0.425 60.774 61.300 -0.168 0.000 1.154 383 I CB 1.673 39.482 38.000 -0.319 0.000 1.315 383 I HN 0.590 nan 8.210 nan 0.000 0.448 384 Q N 6.665 126.394 119.800 -0.118 0.000 2.278 384 Q HA 0.600 4.951 4.340 0.017 0.000 0.257 384 Q C -1.118 174.843 176.000 -0.064 0.000 0.928 384 Q CA -0.484 55.260 55.803 -0.099 0.000 0.932 384 Q CB 2.363 31.054 28.738 -0.079 0.000 1.221 384 Q HN 0.538 nan 8.270 nan 0.000 0.434 385 L N 2.218 123.412 121.223 -0.048 0.000 2.341 385 L HA 0.633 4.983 4.340 0.017 0.000 0.278 385 L C -0.285 176.617 176.870 0.053 0.000 1.005 385 L CA -0.287 54.574 54.840 0.035 0.000 0.818 385 L CB 1.730 43.846 42.059 0.094 0.000 1.259 385 L HN 0.832 nan 8.230 nan 0.000 0.418 386 S N 1.609 117.362 115.700 0.088 0.000 2.655 386 S HA 0.286 4.766 4.470 0.017 0.000 0.266 386 S C 0.461 175.116 174.600 0.093 0.000 1.149 386 S CA -0.673 57.572 58.200 0.075 0.000 0.818 386 S CB 1.192 64.418 63.200 0.042 0.000 1.130 386 S HN 0.733 nan 8.310 nan 0.000 0.476 387 R N 1.004 121.535 120.500 0.051 0.000 2.139 387 R HA -0.032 4.318 4.340 0.017 0.000 0.243 387 R C 1.479 177.815 176.300 0.061 0.000 1.145 387 R CA 1.729 57.847 56.100 0.031 0.000 0.976 387 R CB -0.614 29.689 30.300 0.004 0.000 0.866 387 R HN 0.614 nan 8.270 nan 0.000 0.449 388 K N 0.232 120.666 120.400 0.058 0.000 2.243 388 K HA -0.003 4.327 4.320 0.017 0.000 0.201 388 K C 1.320 177.959 176.600 0.065 0.000 1.051 388 K CA 1.533 57.851 56.287 0.052 0.000 0.970 388 K CB 0.419 32.938 32.500 0.033 0.000 0.755 388 K HN 0.481 nan 8.250 nan 0.000 0.465 389 T N -2.489 112.112 114.554 0.079 0.000 3.040 389 T HA 0.076 4.436 4.350 0.017 0.000 0.266 389 T C 1.231 175.987 174.700 0.093 0.000 1.005 389 T CA -0.545 61.593 62.100 0.063 0.000 0.906 389 T CB -0.272 68.612 68.868 0.026 0.000 1.082 389 T HN 0.084 nan 8.240 nan 0.000 0.531 390 F N 3.189 123.144 119.950 0.008 0.000 2.126 390 F HA -0.104 4.433 4.527 0.017 0.000 0.299 390 F C 1.592 177.419 175.800 0.045 0.000 1.096 390 F CA 1.698 59.709 58.000 0.019 0.000 1.255 390 F CB -0.236 38.741 39.000 -0.038 0.000 0.997 390 F HN 0.065 nan 8.300 nan 0.000 0.479 391 D N -0.390 120.050 120.400 0.068 0.000 2.117 391 D HA -0.136 4.515 4.640 0.017 0.000 0.197 391 D C 2.255 178.481 176.300 -0.124 0.000 0.987 391 D CA 2.009 55.992 54.000 -0.028 0.000 0.829 391 D CB -0.474 40.389 40.800 0.105 0.000 0.961 391 D HN 0.334 nan 8.370 nan 0.000 0.460 392 T N 0.733 115.241 114.554 -0.077 0.000 2.976 392 T HA -0.023 4.337 4.350 0.017 0.000 0.257 392 T C 1.618 176.259 174.700 -0.099 0.000 1.051 392 T CA 0.606 62.665 62.100 -0.069 0.000 1.141 392 T CB 0.295 69.143 68.868 -0.034 0.000 0.881 392 T HN 0.033 nan 8.240 nan 0.000 0.461 393 E N 0.272 120.407 120.200 -0.109 0.000 2.250 393 E HA 0.072 4.433 4.350 0.017 0.000 0.192 393 E C 1.684 178.212 176.600 -0.121 0.000 0.986 393 E CA 0.419 56.760 56.400 -0.100 0.000 0.849 393 E CB -0.287 29.374 29.700 -0.065 0.000 0.797 393 E HN 0.492 nan 8.360 nan 0.000 0.482 394 Y N 2.667 122.747 120.300 -0.366 0.000 2.181 394 Y HA -0.099 4.461 4.550 0.018 0.000 0.288 394 Y C -0.733 175.035 175.900 -0.219 0.000 1.146 394 Y CA 1.509 59.394 58.100 -0.358 0.000 1.164 394 Y CB -0.964 37.046 38.460 -0.750 0.000 0.982 394 Y HN 0.067 nan 8.280 nan 0.000 0.515 395 P HA -0.172 nan 4.420 nan 0.000 0.220 395 P C 0.903 178.125 177.300 -0.130 0.000 1.148 395 P CA 1.843 64.843 63.100 -0.166 0.000 0.803 395 P CB -0.061 31.577 31.700 -0.103 0.000 0.782 396 K N -0.242 120.089 120.400 -0.115 0.000 2.283 396 K HA -0.060 4.270 4.320 0.017 0.000 0.202 396 K C 2.044 178.621 176.600 -0.038 0.000 1.048 396 K CA 1.801 58.054 56.287 -0.057 0.000 0.948 396 K CB -0.618 31.845 32.500 -0.062 0.000 0.742 396 K HN 0.298 nan 8.250 nan 0.000 0.458 397 T N -1.092 113.363 114.554 -0.165 0.000 3.035 397 T HA 0.018 4.379 4.350 0.017 0.000 0.268 397 T C 1.582 176.392 174.700 0.183 0.000 1.109 397 T CA 0.617 62.658 62.100 -0.099 0.000 1.119 397 T CB 0.143 68.895 68.868 -0.192 0.000 0.900 397 T HN -0.019 nan 8.240 nan 0.000 0.503 398 K N 0.493 120.887 120.400 -0.010 0.000 2.244 398 K HA 0.379 4.710 4.320 0.017 0.000 0.200 398 K C 2.123 178.751 176.600 0.046 0.000 1.052 398 K CA 0.287 56.572 56.287 -0.003 0.000 0.980 398 K CB -0.110 32.325 32.500 -0.108 0.000 0.838 398 K HN 0.365 nan 8.250 nan 0.000 0.481 399 L N 0.896 122.147 121.223 0.047 0.000 2.168 399 L HA -0.008 4.343 4.340 0.017 0.000 0.203 399 L C -0.030 176.861 176.870 0.035 0.000 1.078 399 L CA 0.929 55.787 54.840 0.030 0.000 0.780 399 L CB -0.110 41.954 42.059 0.009 0.000 0.939 399 L HN 0.304 nan 8.230 nan 0.000 0.451 400 T N -2.648 111.936 114.554 0.050 0.000 2.063 400 T HA -0.067 4.294 4.350 0.017 0.000 0.635 400 T C -1.171 173.611 174.700 0.137 0.000 0.938 400 T CA -0.790 61.372 62.100 0.102 0.000 3.142 400 T CB -1.241 67.702 68.868 0.125 0.000 1.956 400 T HN 0.047 nan 8.240 nan 0.000 0.432 401 D N 3.631 124.078 120.400 0.079 0.000 2.168 401 D HA 0.713 5.364 4.640 0.017 0.000 0.246 401 D C 0.588 176.950 176.300 0.102 0.000 1.050 401 D CA -0.080 53.901 54.000 -0.032 0.000 0.857 401 D CB 1.040 41.802 40.800 -0.064 0.000 1.169 401 D HN 0.719 nan 8.370 nan 0.000 0.453 402 W N 0.654 121.961 121.300 0.011 0.000 3.042 402 W HA 0.354 5.025 4.660 0.018 0.000 0.342 402 W C -0.717 175.825 176.519 0.039 0.000 1.240 402 W CA -0.640 56.720 57.345 0.026 0.000 1.166 402 W CB 0.627 30.097 29.460 0.017 0.000 1.469 402 W HN 0.125 nan 8.180 nan 0.000 0.579 403 D N 0.061 120.749 120.400 0.480 0.000 2.615 403 D HA 0.189 4.839 4.640 0.017 0.000 0.259 403 D C -0.390 176.208 176.300 0.496 0.000 0.999 403 D CA 1.007 55.234 54.000 0.378 0.000 0.938 403 D CB 0.779 41.842 40.800 0.439 0.000 1.121 403 D HN 0.015 nan 8.370 nan 0.000 0.487 404 F N 0.741 120.970 119.950 0.464 0.000 2.540 404 F HA 0.360 4.897 4.527 0.017 0.000 0.317 404 F C -0.271 175.516 175.800 -0.021 0.000 1.104 404 F CA -0.975 57.204 58.000 0.299 0.000 0.913 404 F CB 2.572 41.692 39.000 0.200 0.000 1.170 404 F HN -0.409 nan 8.300 nan 0.000 0.450 405 V N 4.515 124.336 119.914 -0.155 0.000 2.347 405 V HA 0.347 4.477 4.120 0.017 0.000 0.280 405 V C -0.509 175.465 176.094 -0.201 0.000 1.021 405 V CA -0.721 61.300 62.300 -0.465 0.000 0.847 405 V CB 1.460 32.665 31.823 -1.030 0.000 0.990 405 V HN 0.466 nan 8.190 nan 0.000 0.444 406 V N 4.933 124.762 119.914 -0.141 0.000 2.350 406 V HA 0.562 4.692 4.120 0.017 0.000 0.276 406 V C 0.267 176.263 176.094 -0.163 0.000 1.028 406 V CA 0.070 62.294 62.300 -0.126 0.000 0.860 406 V CB 1.620 33.339 31.823 -0.173 0.000 0.990 406 V HN 0.945 nan 8.190 nan 0.000 0.453 407 T N 3.182 117.629 114.554 -0.178 0.000 2.903 407 T HA 0.573 4.933 4.350 0.017 0.000 0.299 407 T C 0.147 174.839 174.700 -0.014 0.000 1.093 407 T CA 0.040 62.063 62.100 -0.129 0.000 1.002 407 T CB 1.814 70.560 68.868 -0.203 0.000 1.127 407 T HN 0.840 nan 8.240 nan 0.000 0.488 408 T N 1.142 115.737 114.554 0.069 0.000 2.753 408 T HA 0.275 4.635 4.350 0.017 0.000 0.309 408 T C 0.736 175.603 174.700 0.279 0.000 1.043 408 T CA -0.261 61.932 62.100 0.156 0.000 0.964 408 T CB 0.044 68.975 68.868 0.105 0.000 1.206 408 T HN 0.528 nan 8.240 nan 0.000 0.528 409 D N -0.369 120.195 120.400 0.272 0.000 2.392 409 D HA 0.007 4.658 4.640 0.017 0.000 0.228 409 D C 1.625 178.034 176.300 0.182 0.000 1.003 409 D CA 0.159 54.323 54.000 0.274 0.000 0.917 409 D CB -0.475 40.435 40.800 0.184 0.000 0.890 409 D HN 0.545 nan 8.370 nan 0.000 0.532 410 I N 0.223 120.874 120.570 0.135 0.000 2.335 410 I HA -0.267 3.913 4.170 0.017 0.000 0.251 410 I C 1.205 177.359 176.117 0.061 0.000 1.129 410 I CA 1.082 62.407 61.300 0.040 0.000 1.402 410 I CB 0.257 38.273 38.000 0.026 0.000 1.069 410 I HN -0.152 nan 8.210 nan 0.000 0.424 411 S N -0.312 115.527 115.700 0.232 0.000 2.540 411 S HA -0.011 4.470 4.470 0.017 0.000 0.218 411 S C 1.449 176.346 174.600 0.495 0.000 0.977 411 S CA -0.102 58.307 58.200 0.349 0.000 0.918 411 S CB 0.188 63.688 63.200 0.500 0.000 0.806 411 S HN 0.479 nan 8.310 nan 0.000 0.496 412 E N 1.202 121.661 120.200 0.432 0.000 2.118 412 E HA -0.082 4.278 4.350 0.017 0.000 0.195 412 E C 0.142 176.810 176.600 0.113 0.000 0.992 412 E CA 0.894 57.438 56.400 0.239 0.000 0.804 412 E CB 0.083 29.806 29.700 0.039 0.000 0.741 412 E HN 0.436 nan 8.360 nan 0.000 0.458 413 M N -1.196 118.424 119.600 0.033 0.000 2.404 413 M HA 0.337 4.827 4.480 0.017 0.000 0.338 413 M C 0.769 177.052 176.300 -0.028 0.000 1.150 413 M CA 0.409 55.698 55.300 -0.018 0.000 1.016 413 M CB 2.188 34.714 32.600 -0.123 0.000 1.672 413 M HN 0.210 nan 8.290 nan 0.000 0.448 414 G N 1.158 109.950 108.800 -0.012 0.000 2.284 414 G HA2 -0.266 3.705 3.960 0.017 0.000 0.261 414 G HA3 -0.266 3.705 3.960 0.017 0.000 0.261 414 G C 0.321 175.196 174.900 -0.042 0.000 0.997 414 G CA 0.225 45.305 45.100 -0.033 0.000 0.621 414 G HN 1.070 nan 8.290 nan 0.000 0.534 415 A N 0.117 122.898 122.820 -0.066 0.000 2.498 415 A HA 0.517 4.847 4.320 0.017 0.000 0.239 415 A C 0.515 177.973 177.584 -0.211 0.000 1.068 415 A CA 0.389 52.280 52.037 -0.243 0.000 0.766 415 A CB 0.154 18.823 19.000 -0.552 0.000 1.003 415 A HN 0.386 nan 8.150 nan 0.000 0.497 416 N N 2.237 120.795 118.700 -0.237 0.000 2.976 416 N HA 0.249 4.999 4.740 0.017 0.000 0.255 416 N C -0.718 174.776 175.510 -0.026 0.000 1.312 416 N CA -0.028 52.979 53.050 -0.071 0.000 0.897 416 N CB 0.485 38.965 38.487 -0.010 0.000 1.184 416 N HN 0.588 nan 8.380 nan 0.000 0.497 417 F N 1.081 121.139 119.950 0.181 0.000 2.710 417 F HA 0.166 4.703 4.527 0.017 0.000 0.298 417 F C 1.058 177.007 175.800 0.248 0.000 1.137 417 F CA 0.040 58.189 58.000 0.248 0.000 1.444 417 F CB 0.176 39.362 39.000 0.311 0.000 1.111 417 F HN 0.131 nan 8.300 nan 0.000 0.580 418 R N -0.508 120.174 120.500 0.303 0.000 3.416 418 R HA -0.183 4.167 4.340 0.017 0.000 0.263 418 R C 0.034 176.413 176.300 0.130 0.000 1.053 418 R CA 0.632 56.832 56.100 0.168 0.000 0.705 418 R CB -2.451 27.907 30.300 0.096 0.000 1.124 418 R HN 0.251 nan 8.270 nan 0.000 0.444 419 A N -0.668 122.284 122.820 0.219 0.000 2.269 419 A HA 0.757 5.087 4.320 0.017 0.000 0.327 419 A C 1.319 178.985 177.584 0.136 0.000 1.112 419 A CA 0.168 52.301 52.037 0.161 0.000 0.865 419 A CB 1.141 20.326 19.000 0.309 0.000 1.227 419 A HN 0.252 nan 8.150 nan 0.000 0.498 420 G N -1.176 107.706 108.800 0.137 0.000 2.784 420 G HA2 0.358 4.328 3.960 0.017 0.000 0.208 420 G HA3 0.358 4.328 3.960 0.017 0.000 0.208 420 G C 0.594 175.617 174.900 0.205 0.000 1.120 420 G CA 0.272 45.488 45.100 0.193 0.000 0.774 420 G HN 0.770 nan 8.290 nan 0.000 0.528 421 R N -0.267 120.314 120.500 0.134 0.000 2.651 421 R HA 0.554 4.904 4.340 0.017 0.000 0.278 421 R C -2.019 174.314 176.300 0.055 0.000 1.010 421 R CA -0.402 55.692 56.100 -0.010 0.000 0.896 421 R CB 2.314 32.358 30.300 -0.428 0.000 1.211 421 R HN -0.083 nan 8.270 nan 0.000 0.456 422 V N 5.658 125.653 119.914 0.136 0.000 2.435 422 V HA 0.474 4.604 4.120 0.017 0.000 0.290 422 V C 0.001 176.132 176.094 0.062 0.000 1.030 422 V CA -0.646 61.788 62.300 0.224 0.000 0.881 422 V CB 1.749 33.868 31.823 0.495 0.000 0.983 422 V HN 0.643 nan 8.190 nan 0.000 0.445 423 I N 3.982 124.548 120.570 -0.008 0.000 2.339 423 I HA 0.424 4.604 4.170 0.017 0.000 0.290 423 I C -0.864 175.216 176.117 -0.061 0.000 0.994 423 I CA -0.144 61.009 61.300 -0.245 0.000 1.191 423 I CB 1.610 39.156 38.000 -0.756 0.000 1.343 423 I HN 0.552 nan 8.210 nan 0.000 0.458 424 D N 9.061 129.421 120.400 -0.067 0.000 2.389 424 D HA 0.293 4.944 4.640 0.017 0.000 0.256 424 D C -1.954 174.397 176.300 0.084 0.000 1.239 424 D CA -2.060 52.013 54.000 0.122 0.000 0.925 424 D CB 2.018 42.931 40.800 0.187 0.000 1.145 424 D HN 0.131 nan 8.370 nan 0.000 0.542 425 P HA -0.040 nan 4.420 nan 0.000 0.234 425 P C -0.094 177.292 177.300 0.143 0.000 1.167 425 P CA 0.234 63.419 63.100 0.140 0.000 0.763 425 P CB 0.182 32.003 31.700 0.202 0.000 0.835 426 R N -0.950 119.640 120.500 0.150 0.000 3.525 426 R HA -0.136 4.215 4.340 0.017 0.000 0.276 426 R C -0.119 176.244 176.300 0.105 0.000 1.116 426 R CA 0.544 56.716 56.100 0.120 0.000 0.745 426 R CB -1.554 28.826 30.300 0.134 0.000 1.185 426 R HN 0.418 nan 8.270 nan 0.000 0.454 427 R N -0.159 120.410 120.500 0.115 0.000 2.854 427 R HA 0.735 5.085 4.340 0.017 0.000 0.271 427 R C -0.248 176.108 176.300 0.094 0.000 0.996 427 R CA -0.200 55.959 56.100 0.097 0.000 0.961 427 R CB 2.262 32.621 30.300 0.100 0.000 1.182 427 R HN 0.360 nan 8.270 nan 0.000 0.479 428 C N -0.459 118.885 119.300 0.072 0.000 3.241 428 C HA 0.500 4.971 4.460 0.017 0.000 0.348 428 C C -1.101 173.907 174.990 0.030 0.000 1.180 428 C CA -1.254 57.801 59.018 0.063 0.000 1.273 428 C CB 0.188 27.974 27.740 0.076 0.000 1.620 428 C HN 0.590 nan 8.230 nan 0.000 0.510 429 L N 2.527 123.757 121.223 0.011 0.000 2.418 429 L HA 0.654 5.005 4.340 0.017 0.000 0.265 429 L C 0.358 177.182 176.870 -0.077 0.000 1.143 429 L CA 0.674 55.494 54.840 -0.034 0.000 0.809 429 L CB 0.731 42.765 42.059 -0.041 0.000 1.124 429 L HN 0.906 nan 8.230 nan 0.000 0.456 430 K N 4.202 124.506 120.400 -0.160 0.000 2.541 430 K HA 0.508 4.839 4.320 0.017 0.000 0.250 430 K C -2.777 173.566 176.600 -0.428 0.000 0.950 430 K CA -1.638 54.440 56.287 -0.348 0.000 0.805 430 K CB 2.097 34.419 32.500 -0.297 0.000 1.166 430 K HN 0.224 nan 8.250 nan 0.000 0.430 431 P HA 0.058 nan 4.420 nan 0.000 0.271 431 P C -0.874 176.145 177.300 -0.468 0.000 1.216 431 P CA -0.370 62.468 63.100 -0.436 0.000 0.771 431 P CB 1.133 32.622 31.700 -0.352 0.000 0.864 432 V N 5.039 124.750 119.914 -0.338 0.000 2.623 432 V HA 0.311 4.442 4.120 0.017 0.000 0.304 432 V C 0.403 176.329 176.094 -0.280 0.000 1.054 432 V CA -0.699 61.439 62.300 -0.269 0.000 0.882 432 V CB 1.982 33.688 31.823 -0.195 0.000 1.002 432 V HN 0.386 nan 8.190 nan 0.000 0.424 433 I N 5.512 125.930 120.570 -0.254 0.000 2.379 433 I HA 0.255 4.435 4.170 0.017 0.000 0.290 433 I C -0.209 175.816 176.117 -0.152 0.000 1.063 433 I CA 0.038 61.166 61.300 -0.287 0.000 1.351 433 I CB 0.584 38.454 38.000 -0.217 0.000 1.410 433 I HN 0.349 nan 8.210 nan 0.000 0.505 434 L N 6.505 127.637 121.223 -0.151 0.000 2.292 434 L HA 0.278 4.628 4.340 0.017 0.000 0.284 434 L C 1.043 177.912 176.870 -0.002 0.000 1.065 434 L CA -0.096 54.707 54.840 -0.063 0.000 0.806 434 L CB 1.321 43.345 42.059 -0.058 0.000 1.175 434 L HN 0.608 nan 8.230 nan 0.000 0.431 435 T N -0.866 113.701 114.554 0.023 0.000 3.015 435 T HA 0.029 4.390 4.350 0.017 0.000 0.250 435 T C 0.088 174.820 174.700 0.053 0.000 1.057 435 T CA -0.029 62.105 62.100 0.056 0.000 1.066 435 T CB 0.099 69.001 68.868 0.057 0.000 0.959 435 T HN 0.515 nan 8.240 nan 0.000 0.488 436 D N 2.265 122.686 120.400 0.036 0.000 2.346 436 D HA 0.462 5.112 4.640 0.017 0.000 0.260 436 D C 1.052 177.376 176.300 0.039 0.000 1.252 436 D CA 0.676 54.696 54.000 0.033 0.000 0.895 436 D CB 0.250 41.064 40.800 0.022 0.000 1.097 436 D HN 0.423 nan 8.370 nan 0.000 0.489 437 G N 3.617 112.445 108.800 0.047 0.000 2.568 437 G HA2 -0.179 3.791 3.960 0.017 0.000 0.222 437 G HA3 -0.179 3.791 3.960 0.017 0.000 0.222 437 G C -2.488 172.458 174.900 0.076 0.000 1.321 437 G CA -1.157 43.974 45.100 0.052 0.000 0.893 437 G HN 0.474 nan 8.290 nan 0.000 0.569 438 P HA 0.367 nan 4.420 nan 0.000 0.271 438 P C 0.002 177.404 177.300 0.169 0.000 1.220 438 P CA 0.013 63.188 63.100 0.125 0.000 0.768 438 P CB 0.846 32.609 31.700 0.105 0.000 0.848 439 E N 3.623 123.971 120.200 0.246 0.000 2.465 439 E HA 0.033 4.394 4.350 0.017 0.000 0.260 439 E C 0.185 177.000 176.600 0.360 0.000 0.980 439 E CA 0.043 56.626 56.400 0.304 0.000 0.927 439 E CB 0.334 30.297 29.700 0.438 0.000 0.934 439 E HN 0.408 nan 8.360 nan 0.000 0.459 440 R N 0.749 121.267 120.500 0.030 0.000 2.716 440 R HA 0.486 4.836 4.340 0.017 0.000 0.271 440 R C -1.829 174.116 176.300 -0.592 0.000 1.028 440 R CA -0.924 55.032 56.100 -0.240 0.000 0.883 440 R CB 1.011 31.316 30.300 0.008 0.000 1.250 440 R HN 0.212 nan 8.270 nan 0.000 0.465 441 V N 2.728 122.206 119.914 -0.726 0.000 2.417 441 V HA 0.484 4.614 4.120 0.017 0.000 0.291 441 V C 0.284 176.176 176.094 -0.336 0.000 1.024 441 V CA -0.665 61.270 62.300 -0.610 0.000 0.861 441 V CB 1.222 32.606 31.823 -0.731 0.000 0.985 441 V HN 0.700 nan 8.190 nan 0.000 0.436 442 I N 2.437 122.844 120.570 -0.270 0.000 2.910 442 I HA 0.684 4.864 4.170 0.017 0.000 0.310 442 I C -0.888 175.101 176.117 -0.215 0.000 1.043 442 I CA -0.996 60.189 61.300 -0.192 0.000 1.053 442 I CB 1.975 39.904 38.000 -0.118 0.000 1.242 442 I HN 0.360 nan 8.210 nan 0.000 0.452 443 L N 4.111 125.225 121.223 -0.181 0.000 2.264 443 L HA 0.679 5.030 4.340 0.017 0.000 0.287 443 L C 0.235 177.032 176.870 -0.121 0.000 1.039 443 L CA -0.380 54.358 54.840 -0.170 0.000 0.829 443 L CB 1.213 43.176 42.059 -0.160 0.000 1.211 443 L HN 0.862 nan 8.230 nan 0.000 0.427 444 A N 2.875 125.615 122.820 -0.133 0.000 2.303 444 A HA 0.917 5.247 4.320 0.017 0.000 0.317 444 A C 0.488 178.031 177.584 -0.070 0.000 1.149 444 A CA 0.397 52.378 52.037 -0.093 0.000 0.822 444 A CB 1.094 20.032 19.000 -0.102 0.000 1.131 444 A HN 0.876 nan 8.150 nan 0.000 0.493 445 G N 0.905 109.682 108.800 -0.038 0.000 2.447 445 G HA2 0.127 4.097 3.960 0.017 0.000 0.220 445 G HA3 0.127 4.097 3.960 0.017 0.000 0.220 445 G C -2.958 171.941 174.900 -0.003 0.000 1.261 445 G CA -0.467 44.623 45.100 -0.016 0.000 1.000 445 G HN 0.874 nan 8.290 nan 0.000 0.515 446 P HA 0.517 nan 4.420 nan 0.000 0.268 446 P C 0.103 177.418 177.300 0.025 0.000 1.204 446 P CA 0.072 63.185 63.100 0.022 0.000 0.768 446 P CB 0.434 32.158 31.700 0.040 0.000 0.842 447 I N 0.331 120.916 120.570 0.025 0.000 2.797 447 I HA 0.688 4.868 4.170 0.017 0.000 0.307 447 I C -2.760 173.385 176.117 0.047 0.000 1.033 447 I CA -3.520 57.798 61.300 0.030 0.000 1.071 447 I CB 1.777 39.787 38.000 0.017 0.000 1.255 447 I HN 0.070 nan 8.210 nan 0.000 0.445 448 P HA 0.047 nan 4.420 nan 0.000 0.266 448 P C -0.130 177.206 177.300 0.059 0.000 1.195 448 P CA -0.242 62.894 63.100 0.060 0.000 0.768 448 P CB 0.481 32.215 31.700 0.057 0.000 0.838 449 V N 0.543 120.491 119.914 0.058 0.000 3.376 449 V HA 0.287 4.418 4.120 0.017 0.000 0.303 449 V C 0.588 176.705 176.094 0.039 0.000 1.100 449 V CA -0.254 62.077 62.300 0.052 0.000 1.126 449 V CB -0.390 31.455 31.823 0.036 0.000 1.085 449 V HN 0.700 nan 8.190 nan 0.000 0.480 450 T N -0.448 114.135 114.554 0.047 0.000 2.860 450 T HA 0.321 4.682 4.350 0.017 0.000 0.299 450 T C -1.605 173.082 174.700 -0.022 0.000 1.045 450 T CA -0.801 61.322 62.100 0.038 0.000 1.071 450 T CB 0.677 69.591 68.868 0.077 0.000 0.985 450 T HN 0.636 nan 8.240 nan 0.000 0.537 451 P HA -0.078 nan 4.420 nan 0.000 0.216 451 P C 1.664 178.879 177.300 -0.141 0.000 1.150 451 P CA 1.583 64.615 63.100 -0.114 0.000 0.843 451 P CB -0.303 31.344 31.700 -0.088 0.000 0.787 452 A N -0.819 121.947 122.820 -0.090 0.000 1.877 452 A HA -0.182 4.148 4.320 0.017 0.000 0.216 452 A C 2.412 179.917 177.584 -0.131 0.000 1.186 452 A CA 2.227 54.188 52.037 -0.128 0.000 0.620 452 A CB -1.545 17.408 19.000 -0.078 0.000 0.822 452 A HN 0.112 nan 8.150 nan 0.000 0.443 453 S N -0.296 115.368 115.700 -0.060 0.000 2.356 453 S HA -0.053 4.428 4.470 0.017 0.000 0.223 453 S C 2.348 176.857 174.600 -0.152 0.000 1.032 453 S CA 1.238 59.399 58.200 -0.065 0.000 1.005 453 S CB -0.535 62.658 63.200 -0.011 0.000 0.867 453 S HN 0.808 nan 8.310 nan 0.000 0.449 454 A N 1.715 124.441 122.820 -0.158 0.000 1.873 454 A HA -0.056 4.275 4.320 0.017 0.000 0.218 454 A C 2.379 179.755 177.584 -0.347 0.000 1.193 454 A CA 2.042 53.950 52.037 -0.214 0.000 0.629 454 A CB -1.282 17.564 19.000 -0.257 0.000 0.826 454 A HN 0.548 nan 8.150 nan 0.000 0.447 455 A N -1.472 121.137 122.820 -0.351 0.000 1.902 455 A HA -0.186 4.145 4.320 0.017 0.000 0.217 455 A C 2.136 179.560 177.584 -0.266 0.000 1.181 455 A CA 1.685 53.510 52.037 -0.354 0.000 0.623 455 A CB -0.480 18.351 19.000 -0.282 0.000 0.818 455 A HN 0.544 nan 8.150 nan 0.000 0.443 456 Q N -0.284 119.387 119.800 -0.215 0.000 2.084 456 Q HA -0.149 4.202 4.340 0.017 0.000 0.202 456 Q C 2.282 178.197 176.000 -0.140 0.000 0.978 456 Q CA 1.548 57.264 55.803 -0.145 0.000 0.844 456 Q CB -0.342 28.339 28.738 -0.095 0.000 0.898 456 Q HN 0.706 nan 8.270 nan 0.000 0.426 457 R N 0.251 120.597 120.500 -0.257 0.000 2.070 457 R HA -0.077 4.273 4.340 0.017 0.000 0.233 457 R C 2.430 178.696 176.300 -0.056 0.000 1.137 457 R CA 1.215 57.107 56.100 -0.347 0.000 0.945 457 R CB -0.335 29.605 30.300 -0.600 0.000 0.845 457 R HN 0.143 nan 8.270 nan 0.000 0.430 458 R N 0.494 120.819 120.500 -0.292 0.000 2.117 458 R HA -0.138 4.212 4.340 0.017 0.000 0.243 458 R C 2.153 178.370 176.300 -0.138 0.000 1.143 458 R CA 1.780 57.579 56.100 -0.503 0.000 0.968 458 R CB -0.548 29.073 30.300 -1.131 0.000 0.863 458 R HN 0.352 nan 8.270 nan 0.000 0.444 459 G N 0.392 109.131 108.800 -0.101 0.000 2.498 459 G HA2 -0.215 3.755 3.960 0.017 0.000 0.219 459 G HA3 -0.215 3.755 3.960 0.017 0.000 0.219 459 G C 1.154 176.111 174.900 0.096 0.000 1.119 459 G CA 0.069 45.167 45.100 -0.003 0.000 0.766 459 G HN 0.215 nan 8.290 nan 0.000 0.552 460 R N 0.023 120.631 120.500 0.180 0.000 2.189 460 R HA 0.028 4.379 4.340 0.017 0.000 0.223 460 R C 1.085 177.545 176.300 0.268 0.000 1.092 460 R CA 0.458 56.733 56.100 0.292 0.000 0.989 460 R CB -0.740 29.862 30.300 0.504 0.000 0.876 460 R HN 0.619 nan 8.270 nan 0.000 0.457 461 I N -5.121 115.578 120.570 0.214 0.000 3.436 461 I HA 0.651 4.831 4.170 0.017 0.000 0.296 461 I C 1.098 177.293 176.117 0.129 0.000 1.143 461 I CA -0.776 60.635 61.300 0.184 0.000 1.009 461 I CB 0.718 38.838 38.000 0.200 0.000 1.301 461 I HN 0.082 nan 8.210 nan 0.000 0.503 462 G N 0.832 109.702 108.800 0.115 0.000 2.203 462 G HA2 -0.290 3.680 3.960 0.017 0.000 0.263 462 G HA3 -0.290 3.680 3.960 0.017 0.000 0.263 462 G C 0.837 175.787 174.900 0.084 0.000 1.012 462 G CA 0.750 45.902 45.100 0.086 0.000 0.749 462 G HN 0.765 nan 8.290 nan 0.000 0.512 463 R N -0.685 119.873 120.500 0.097 0.000 2.280 463 R HA 0.108 4.459 4.340 0.017 0.000 0.195 463 R C 0.606 176.954 176.300 0.080 0.000 0.935 463 R CA 0.327 56.484 56.100 0.095 0.000 1.033 463 R CB 0.262 30.625 30.300 0.103 0.000 0.964 463 R HN 0.272 nan 8.270 nan 0.000 0.489 464 N N 1.199 119.942 118.700 0.072 0.000 2.518 464 N HA 0.139 4.889 4.740 0.017 0.000 0.254 464 N C -2.050 173.489 175.510 0.048 0.000 0.979 464 N CA -2.520 50.564 53.050 0.057 0.000 0.930 464 N CB 1.691 40.209 38.487 0.051 0.000 1.152 464 N HN -0.206 nan 8.380 nan 0.000 0.505 465 P HA -0.074 nan 4.420 nan 0.000 0.222 465 P C 0.640 177.957 177.300 0.028 0.000 1.147 465 P CA 0.708 63.829 63.100 0.036 0.000 0.790 465 P CB 0.279 32.000 31.700 0.035 0.000 0.780 466 A N -0.809 122.027 122.820 0.027 0.000 2.206 466 A HA -0.056 4.275 4.320 0.017 0.000 0.211 466 A C 1.396 178.992 177.584 0.020 0.000 1.158 466 A CA 0.398 52.447 52.037 0.020 0.000 0.761 466 A CB -0.665 18.345 19.000 0.017 0.000 0.801 466 A HN 0.231 nan 8.150 nan 0.000 0.473 467 Q N 0.137 119.953 119.800 0.027 0.000 2.401 467 Q HA 0.286 4.637 4.340 0.017 0.000 0.260 467 Q C -0.503 175.520 176.000 0.038 0.000 1.034 467 Q CA -0.195 55.626 55.803 0.030 0.000 0.737 467 Q CB 0.743 29.502 28.738 0.034 0.000 1.227 467 Q HN 0.523 nan 8.270 nan 0.000 0.488 468 E N 1.614 121.834 120.200 0.033 0.000 2.481 468 E HA -0.031 4.329 4.350 0.017 0.000 0.198 468 E C -0.359 176.267 176.600 0.043 0.000 1.027 468 E CA 0.284 56.704 56.400 0.034 0.000 0.900 468 E CB 0.645 30.359 29.700 0.024 0.000 0.993 468 E HN 0.597 nan 8.360 nan 0.000 0.482 469 D N 0.130 120.562 120.400 0.053 0.000 2.525 469 D HA 0.051 4.702 4.640 0.017 0.000 0.229 469 D C -0.222 176.137 176.300 0.099 0.000 1.202 469 D CA -0.354 53.686 54.000 0.067 0.000 0.828 469 D CB -0.167 40.669 40.800 0.061 0.000 1.008 469 D HN -0.212 nan 8.370 nan 0.000 0.493 470 D N 1.143 121.602 120.400 0.099 0.000 2.400 470 D HA 0.167 4.817 4.640 0.017 0.000 0.238 470 D C 0.219 176.591 176.300 0.120 0.000 1.157 470 D CA 0.428 54.503 54.000 0.124 0.000 0.889 470 D CB 0.757 41.630 40.800 0.120 0.000 1.199 470 D HN 0.164 nan 8.370 nan 0.000 0.436 471 Q N 0.537 120.407 119.800 0.117 0.000 2.375 471 Q HA 0.383 4.734 4.340 0.017 0.000 0.271 471 Q C -1.274 174.824 176.000 0.164 0.000 1.074 471 Q CA -0.950 54.909 55.803 0.094 0.000 0.808 471 Q CB 2.447 31.178 28.738 -0.012 0.000 1.327 471 Q HN 0.476 nan 8.270 nan 0.000 0.441 472 Y N 1.774 122.116 120.300 0.071 0.000 2.345 472 Y HA 0.438 4.998 4.550 0.017 0.000 0.331 472 Y C -1.371 174.614 175.900 0.143 0.000 0.959 472 Y CA -0.824 57.352 58.100 0.127 0.000 1.204 472 Y CB 0.927 39.500 38.460 0.188 0.000 1.135 472 Y HN 0.383 nan 8.280 nan 0.000 0.477 473 V N 8.996 128.715 119.914 -0.325 0.000 2.350 473 V HA 0.392 4.523 4.120 0.017 0.000 0.276 473 V C -0.448 175.341 176.094 -0.508 0.000 1.028 473 V CA -0.495 61.559 62.300 -0.409 0.000 0.860 473 V CB -0.088 31.507 31.823 -0.380 0.000 0.990 473 V HN 0.636 nan 8.190 nan 0.000 0.453 474 F N 2.351 121.966 119.950 -0.558 0.000 2.640 474 F HA 0.889 5.427 4.527 0.017 0.000 0.324 474 F C -0.306 175.379 175.800 -0.192 0.000 1.077 474 F CA -1.164 56.583 58.000 -0.422 0.000 0.965 474 F CB 2.162 40.911 39.000 -0.417 0.000 1.351 474 F HN 0.270 nan 8.300 nan 0.000 0.487 475 S N 1.349 117.070 115.700 0.036 0.000 2.733 475 S HA 0.681 5.161 4.470 0.017 0.000 0.294 475 S C -0.353 174.354 174.600 0.178 0.000 1.149 475 S CA 0.299 58.486 58.200 -0.022 0.000 1.034 475 S CB 0.233 63.425 63.200 -0.012 0.000 1.015 475 S HN 2.159 nan 8.310 nan 0.000 0.486 476 G N 4.149 113.064 108.800 0.192 0.000 2.795 476 G HA2 -0.110 3.860 3.960 0.017 0.000 0.664 476 G HA3 -0.110 3.860 3.960 0.017 0.000 0.664 476 G C -1.335 173.736 174.900 0.285 0.000 1.381 476 G CA -0.656 44.569 45.100 0.208 0.000 0.853 476 G HN 0.658 nan 8.290 nan 0.000 0.545 477 D N 1.428 121.935 120.400 0.178 0.000 2.253 477 D HA 0.604 5.255 4.640 0.017 0.000 0.249 477 D C -1.308 175.034 176.300 0.071 0.000 1.049 477 D CA -0.573 53.503 54.000 0.126 0.000 0.929 477 D CB 1.302 42.163 40.800 0.102 0.000 1.176 477 D HN 0.360 nan 8.370 nan 0.000 0.437 478 P HA 0.218 nan 4.420 nan 0.000 0.274 478 P C -0.674 176.639 177.300 0.022 0.000 1.256 478 P CA -0.531 62.571 63.100 0.004 0.000 0.795 478 P CB 1.148 32.816 31.700 -0.055 0.000 1.038 479 L N 1.775 123.017 121.223 0.031 0.000 2.377 479 L HA 0.231 4.582 4.340 0.017 0.000 0.270 479 L C 1.468 178.368 176.870 0.049 0.000 0.991 479 L CA -0.536 54.328 54.840 0.041 0.000 0.851 479 L CB 1.464 43.552 42.059 0.049 0.000 1.218 479 L HN 0.497 nan 8.230 nan 0.000 0.420 480 K N 3.029 123.454 120.400 0.042 0.000 2.103 480 K HA -0.084 4.247 4.320 0.017 0.000 0.204 480 K C 0.807 177.455 176.600 0.081 0.000 1.052 480 K CA 0.599 56.917 56.287 0.052 0.000 0.945 480 K CB 0.228 32.746 32.500 0.030 0.000 0.722 480 K HN 0.478 nan 8.250 nan 0.000 0.443 481 N N 2.675 121.416 118.700 0.069 0.000 2.400 481 N HA -0.079 4.671 4.740 0.017 0.000 0.267 481 N C -0.890 174.694 175.510 0.124 0.000 1.208 481 N CA 0.320 53.419 53.050 0.081 0.000 0.951 481 N CB 0.655 39.173 38.487 0.051 0.000 1.227 481 N HN 0.264 nan 8.380 nan 0.000 0.488 482 D N 1.674 122.196 120.400 0.204 0.000 2.593 482 D HA 0.048 4.698 4.640 0.017 0.000 0.241 482 D C 0.210 176.751 176.300 0.401 0.000 1.257 482 D CA -0.093 54.076 54.000 0.281 0.000 0.828 482 D CB -0.244 40.761 40.800 0.342 0.000 1.049 482 D HN 0.491 nan 8.370 nan 0.000 0.490 483 E N 0.623 120.978 120.200 0.258 0.000 2.409 483 E HA -0.110 4.250 4.350 0.017 0.000 0.198 483 E C 0.708 177.440 176.600 0.220 0.000 1.024 483 E CA 0.917 57.451 56.400 0.222 0.000 0.861 483 E CB 0.228 29.958 29.700 0.050 0.000 0.788 483 E HN 0.433 nan 8.360 nan 0.000 0.521 484 D N -0.744 119.749 120.400 0.154 0.000 2.350 484 D HA -0.100 4.551 4.640 0.017 0.000 0.213 484 D C 0.653 176.970 176.300 0.027 0.000 1.031 484 D CA 0.029 54.075 54.000 0.076 0.000 0.861 484 D CB -0.293 40.519 40.800 0.019 0.000 0.926 484 D HN 0.043 nan 8.370 nan 0.000 0.520 485 H N 1.127 120.144 119.070 -0.088 0.000 2.848 485 H HA 0.298 4.864 4.556 0.017 0.000 0.341 485 H C 1.074 176.185 175.328 -0.361 0.000 1.060 485 H CA 0.625 56.453 56.048 -0.366 0.000 1.444 485 H CB 1.595 30.868 29.762 -0.815 0.000 1.446 485 H HN 0.063 nan 8.280 nan 0.000 0.583 486 A N 4.762 127.508 122.820 -0.123 0.000 2.125 486 A HA -0.216 4.114 4.320 0.017 0.000 0.219 486 A C 1.848 179.444 177.584 0.021 0.000 1.156 486 A CA 1.452 53.454 52.037 -0.059 0.000 0.671 486 A CB -0.803 18.104 19.000 -0.155 0.000 0.794 486 A HN 0.951 nan 8.150 nan 0.000 0.459 487 H N -3.089 116.010 119.070 0.049 0.000 2.421 487 H HA -0.163 4.403 4.556 0.017 0.000 0.298 487 H C 1.685 176.818 175.328 -0.324 0.000 1.087 487 H CA 1.334 57.181 56.048 -0.335 0.000 1.330 487 H CB -1.028 28.297 29.762 -0.728 0.000 1.388 487 H HN 0.700 nan 8.280 nan 0.000 0.526 488 W N 1.166 122.629 121.300 0.272 0.000 2.381 488 W HA -0.068 4.603 4.660 0.018 0.000 0.301 488 W C 2.449 179.008 176.519 0.066 0.000 1.205 488 W CA 1.222 58.654 57.345 0.144 0.000 1.285 488 W CB -0.304 29.235 29.460 0.132 0.000 1.133 488 W HN 0.137 nan 8.180 nan 0.000 0.521 489 T N 0.338 115.034 114.554 0.238 0.000 2.737 489 T HA -0.183 4.178 4.350 0.017 0.000 0.265 489 T C 1.340 175.986 174.700 -0.090 0.000 1.038 489 T CA 1.577 63.731 62.100 0.089 0.000 1.144 489 T CB -0.318 68.591 68.868 0.068 0.000 0.866 489 T HN 0.216 nan 8.240 nan 0.000 0.434 490 E N 0.918 121.089 120.200 -0.049 0.000 2.204 490 E HA -0.014 4.346 4.350 0.017 0.000 0.194 490 E C 2.459 179.018 176.600 -0.068 0.000 0.989 490 E CA 0.737 57.085 56.400 -0.087 0.000 0.824 490 E CB -0.146 29.539 29.700 -0.023 0.000 0.756 490 E HN 0.466 nan 8.360 nan 0.000 0.477 491 A N 1.549 124.357 122.820 -0.019 0.000 1.898 491 A HA -0.160 4.171 4.320 0.017 0.000 0.216 491 A C 2.026 179.631 177.584 0.033 0.000 1.181 491 A CA 1.050 53.092 52.037 0.008 0.000 0.620 491 A CB -0.097 18.937 19.000 0.056 0.000 0.819 491 A HN -0.056 nan 8.150 nan 0.000 0.442 492 K N -0.652 119.778 120.400 0.051 0.000 2.148 492 K HA 0.018 4.348 4.320 0.017 0.000 0.204 492 K C 1.955 178.581 176.600 0.044 0.000 1.050 492 K CA 1.264 57.617 56.287 0.111 0.000 0.942 492 K CB -0.380 32.282 32.500 0.270 0.000 0.724 492 K HN 0.597 nan 8.250 nan 0.000 0.446 493 M N 0.372 119.802 119.600 -0.283 0.000 2.159 493 M HA -0.150 4.340 4.480 0.017 0.000 0.263 493 M C 2.101 178.385 176.300 -0.027 0.000 1.063 493 M CA 1.405 56.439 55.300 -0.442 0.000 1.110 493 M CB -0.244 31.923 32.600 -0.721 0.000 1.374 493 M HN 0.020 nan 8.290 nan 0.000 0.411 494 L N -0.742 120.531 121.223 0.082 0.000 2.023 494 L HA -0.172 4.179 4.340 0.017 0.000 0.205 494 L C 2.403 179.324 176.870 0.086 0.000 1.073 494 L CA 0.637 55.571 54.840 0.157 0.000 0.745 494 L CB -0.701 41.393 42.059 0.058 0.000 0.900 494 L HN 0.257 nan 8.230 nan 0.000 0.435 495 L N 0.005 121.256 121.223 0.048 0.000 2.201 495 L HA -0.162 4.189 4.340 0.017 0.000 0.212 495 L C 1.748 178.611 176.870 -0.012 0.000 1.105 495 L CA 1.685 56.542 54.840 0.029 0.000 0.775 495 L CB -0.664 41.427 42.059 0.053 0.000 0.913 495 L HN 0.171 nan 8.230 nan 0.000 0.440 496 D N -0.503 119.907 120.400 0.016 0.000 2.350 496 D HA -0.075 4.576 4.640 0.017 0.000 0.216 496 D C 1.032 177.283 176.300 -0.082 0.000 0.968 496 D CA 0.674 54.661 54.000 -0.021 0.000 0.894 496 D CB -0.044 40.802 40.800 0.076 0.000 0.909 496 D HN 0.427 nan 8.370 nan 0.000 0.520 497 N N -0.167 118.519 118.700 -0.023 0.000 2.200 497 N HA 0.155 4.905 4.740 0.017 0.000 0.224 497 N C -0.112 175.438 175.510 0.067 0.000 1.179 497 N CA -0.050 53.041 53.050 0.068 0.000 0.877 497 N CB 1.721 40.333 38.487 0.207 0.000 1.072 497 N HN 0.177 nan 8.380 nan 0.000 0.519 498 I N 0.689 121.189 120.570 -0.117 0.000 2.493 498 I HA 0.341 4.521 4.170 0.017 0.000 0.298 498 I C -0.878 175.109 176.117 -0.217 0.000 0.998 498 I CA -0.720 60.556 61.300 -0.039 0.000 1.137 498 I CB 1.090 39.077 38.000 -0.021 0.000 1.310 498 I HN -0.141 nan 8.210 nan 0.000 0.445 499 Y N 1.745 122.099 120.300 0.090 0.000 2.605 499 Y HA 0.520 5.081 4.550 0.017 0.000 0.343 499 Y C 0.452 176.454 175.900 0.171 0.000 1.036 499 Y CA -0.975 57.190 58.100 0.108 0.000 1.065 499 Y CB 1.995 40.495 38.460 0.067 0.000 1.288 499 Y HN 0.525 nan 8.280 nan 0.000 0.481 500 T N -2.343 112.387 114.554 0.295 0.000 2.943 500 T HA 0.366 4.726 4.350 0.017 0.000 0.284 500 T C -2.291 172.516 174.700 0.178 0.000 1.015 500 T CA -2.371 59.867 62.100 0.231 0.000 1.042 500 T CB 1.772 70.704 68.868 0.106 0.000 1.055 500 T HN 0.296 nan 8.240 nan 0.000 0.500 501 P HA -0.010 nan 4.420 nan 0.000 0.221 501 P C 0.728 178.068 177.300 0.067 0.000 1.145 501 P CA 0.834 63.987 63.100 0.088 0.000 0.795 501 P CB 0.018 31.760 31.700 0.070 0.000 0.775 502 E N -1.726 118.515 120.200 0.069 0.000 2.502 502 E HA 0.206 4.566 4.350 0.017 0.000 0.194 502 E C 1.586 178.226 176.600 0.066 0.000 1.062 502 E CA 0.814 57.246 56.400 0.052 0.000 0.867 502 E CB -0.591 29.132 29.700 0.039 0.000 0.888 502 E HN 0.232 nan 8.360 nan 0.000 0.510 503 G N 0.294 109.156 108.800 0.103 0.000 2.278 503 G HA2 -0.248 3.723 3.960 0.017 0.000 0.210 503 G HA3 -0.248 3.723 3.960 0.017 0.000 0.210 503 G C 0.252 175.273 174.900 0.201 0.000 1.000 503 G CA -0.212 44.970 45.100 0.137 0.000 0.635 503 G HN 0.207 nan 8.290 nan 0.000 0.495 504 I N 2.629 123.278 120.570 0.132 0.000 2.556 504 I HA 0.294 4.475 4.170 0.017 0.000 0.284 504 I C 0.981 177.133 176.117 0.058 0.000 1.114 504 I CA -0.302 61.050 61.300 0.087 0.000 1.418 504 I CB 0.813 38.838 38.000 0.043 0.000 1.394 504 I HN 0.057 nan 8.210 nan 0.000 0.552 505 I N 8.425 128.978 120.570 -0.028 0.000 2.471 505 I HA 0.141 4.321 4.170 0.017 0.000 0.286 505 I C -1.897 174.185 176.117 -0.058 0.000 1.079 505 I CA -1.532 59.671 61.300 -0.162 0.000 1.398 505 I CB 0.158 38.000 38.000 -0.263 0.000 1.403 505 I HN 0.313 nan 8.210 nan 0.000 0.530 506 P HA 0.049 nan 4.420 nan 0.000 0.267 506 P C -0.434 176.880 177.300 0.023 0.000 1.200 506 P CA -0.192 62.920 63.100 0.020 0.000 0.772 506 P CB 0.412 32.162 31.700 0.084 0.000 0.855 507 T N -0.233 114.344 114.554 0.038 0.000 2.929 507 T HA 0.515 4.875 4.350 0.017 0.000 0.284 507 T C 0.270 175.024 174.700 0.091 0.000 1.014 507 T CA -1.005 61.124 62.100 0.047 0.000 1.051 507 T CB 0.398 69.285 68.868 0.031 0.000 1.028 507 T HN 0.107 nan 8.240 nan 0.000 0.485 508 L N 2.182 123.462 121.223 0.095 0.000 2.514 508 L HA 0.198 4.548 4.340 0.017 0.000 0.280 508 L C 0.737 177.720 176.870 0.190 0.000 1.223 508 L CA -0.720 54.207 54.840 0.144 0.000 0.864 508 L CB -0.023 42.105 42.059 0.116 0.000 1.118 508 L HN 0.657 nan 8.230 nan 0.000 0.494 509 F N 2.224 122.231 119.950 0.096 0.000 2.635 509 F HA 0.006 4.543 4.527 0.017 0.000 0.379 509 F C 1.434 177.276 175.800 0.070 0.000 1.094 509 F CA 0.172 58.242 58.000 0.117 0.000 1.300 509 F CB 0.517 39.637 39.000 0.200 0.000 1.035 509 F HN 0.609 nan 8.300 nan 0.000 0.581 510 G N 5.615 114.180 108.800 -0.392 0.000 2.681 510 G HA2 -0.293 3.677 3.960 0.017 0.000 0.220 510 G HA3 -0.293 3.677 3.960 0.017 0.000 0.220 510 G C -0.833 173.812 174.900 -0.426 0.000 1.210 510 G CA 0.988 45.848 45.100 -0.400 0.000 0.783 510 G HN 0.635 nan 8.290 nan 0.000 0.609 511 P HA 0.074 nan 4.420 nan 0.000 0.231 511 P C 0.925 178.065 177.300 -0.266 0.000 1.158 511 P CA 0.959 63.833 63.100 -0.376 0.000 0.763 511 P CB 0.151 31.638 31.700 -0.356 0.000 0.805 512 E N -1.369 118.690 120.200 -0.235 0.000 2.548 512 E HA 0.127 4.487 4.350 0.017 0.000 0.206 512 E C 0.319 176.809 176.600 -0.182 0.000 1.005 512 E CA -0.260 56.031 56.400 -0.181 0.000 0.951 512 E CB 0.280 30.017 29.700 0.062 0.000 1.035 512 E HN 0.245 nan 8.360 nan 0.000 0.470 513 R N 1.480 121.883 120.500 -0.161 0.000 2.490 513 R HA 0.108 4.458 4.340 0.017 0.000 0.278 513 R C 0.052 176.260 176.300 -0.153 0.000 1.069 513 R CA -0.247 55.782 56.100 -0.118 0.000 1.080 513 R CB 0.505 30.751 30.300 -0.091 0.000 1.030 513 R HN -0.025 nan 8.270 nan 0.000 0.491 514 E N 1.266 121.396 120.200 -0.116 0.000 2.476 514 E HA -0.253 4.107 4.350 0.017 0.000 0.251 514 E C -0.011 176.481 176.600 -0.180 0.000 1.130 514 E CA 0.851 57.182 56.400 -0.115 0.000 0.736 514 E CB -0.947 28.696 29.700 -0.095 0.000 1.298 514 E HN 0.661 nan 8.360 nan 0.000 0.400 515 K N -0.521 119.713 120.400 -0.276 0.000 2.137 515 K HA 0.025 4.356 4.320 0.017 0.000 0.202 515 K C 1.026 177.505 176.600 -0.201 0.000 1.052 515 K CA 0.903 56.928 56.287 -0.437 0.000 0.961 515 K CB 0.256 32.107 32.500 -1.081 0.000 0.741 515 K HN 0.082 nan 8.250 nan 0.000 0.452 516 T N 1.461 115.979 114.554 -0.061 0.000 2.950 516 T HA 0.229 4.589 4.350 0.017 0.000 0.288 516 T C -0.471 174.236 174.700 0.012 0.000 1.035 516 T CA -0.732 61.388 62.100 0.033 0.000 1.028 516 T CB 1.676 70.625 68.868 0.135 0.000 1.109 516 T HN -0.087 nan 8.240 nan 0.000 0.514 517 Q N 1.609 121.422 119.800 0.021 0.000 2.837 517 Q HA 0.586 4.936 4.340 0.017 0.000 0.235 517 Q C 0.855 176.855 176.000 -0.000 0.000 1.348 517 Q CA 0.220 56.024 55.803 0.002 0.000 0.990 517 Q CB -0.736 28.002 28.738 0.000 0.000 1.570 517 Q HN 0.933 nan 8.270 nan 0.000 0.575 518 A N 1.148 123.965 122.820 -0.005 0.000 5.798 518 A HA -0.298 4.032 4.320 0.017 0.000 0.300 518 A C -0.136 177.403 177.584 -0.076 0.000 1.909 518 A CA 0.793 52.811 52.037 -0.032 0.000 0.724 518 A CB -1.294 17.677 19.000 -0.049 0.000 1.265 518 A HN 0.563 nan 8.150 nan 0.000 0.385 519 I N 1.053 121.518 120.570 -0.175 0.000 2.385 519 I HA 0.338 4.519 4.170 0.017 0.000 0.294 519 I C -0.111 175.913 176.117 -0.156 0.000 0.988 519 I CA -0.224 60.991 61.300 -0.142 0.000 1.265 519 I CB 1.094 39.010 38.000 -0.141 0.000 1.388 519 I HN 0.450 nan 8.210 nan 0.000 0.480 520 D N 5.336 125.680 120.400 -0.094 0.000 2.662 520 D HA 0.107 4.757 4.640 0.017 0.000 0.233 520 D C 1.261 177.502 176.300 -0.098 0.000 1.129 520 D CA 1.650 55.605 54.000 -0.075 0.000 0.851 520 D CB 0.318 41.089 40.800 -0.049 0.000 1.152 520 D HN 0.918 nan 8.370 nan 0.000 0.507 521 G N 2.873 111.616 108.800 -0.095 0.000 2.168 521 G HA2 -0.420 3.550 3.960 0.017 0.000 0.263 521 G HA3 -0.420 3.550 3.960 0.017 0.000 0.263 521 G C 1.008 175.818 174.900 -0.149 0.000 0.977 521 G CA 0.603 45.650 45.100 -0.089 0.000 0.659 521 G HN 0.611 nan 8.290 nan 0.000 0.533 522 E N -0.801 119.217 120.200 -0.302 0.000 2.171 522 E HA -0.110 4.250 4.350 0.017 0.000 0.197 522 E C 1.429 177.736 176.600 -0.489 0.000 0.997 522 E CA 1.286 57.392 56.400 -0.490 0.000 0.810 522 E CB -0.153 29.046 29.700 -0.835 0.000 0.738 522 E HN 0.642 nan 8.360 nan 0.000 0.467 523 F N 0.490 120.376 119.950 -0.106 0.000 2.695 523 F HA 0.161 4.698 4.527 0.017 0.000 0.303 523 F C 0.602 176.389 175.800 -0.023 0.000 1.091 523 F CA -0.224 57.682 58.000 -0.157 0.000 1.300 523 F CB 0.052 38.792 39.000 -0.434 0.000 1.071 523 F HN -0.122 nan 8.300 nan 0.000 0.578 524 R N 1.437 121.997 120.500 0.100 0.000 2.449 524 R HA 0.375 4.725 4.340 0.017 0.000 0.296 524 R C -0.874 175.478 176.300 0.087 0.000 1.047 524 R CA 0.040 56.192 56.100 0.087 0.000 1.018 524 R CB 0.342 30.682 30.300 0.066 0.000 0.962 524 R HN 0.209 nan 8.270 nan 0.000 0.428 525 L N 2.836 124.103 121.223 0.073 0.000 2.331 525 L HA 0.544 4.895 4.340 0.017 0.000 0.275 525 L C 0.155 177.056 176.870 0.052 0.000 1.022 525 L CA -1.301 53.550 54.840 0.019 0.000 0.812 525 L CB 1.757 43.782 42.059 -0.056 0.000 1.257 525 L HN 0.582 nan 8.230 nan 0.000 0.435 526 R N 0.249 120.761 120.500 0.019 0.000 2.532 526 R HA 0.651 5.001 4.340 0.017 0.000 0.295 526 R C 0.482 176.789 176.300 0.013 0.000 0.968 526 R CA 0.655 56.769 56.100 0.023 0.000 0.916 526 R CB 1.510 31.817 30.300 0.012 0.000 1.124 526 R HN 0.796 nan 8.270 nan 0.000 0.463 527 G N 2.125 110.931 108.800 0.010 0.000 2.629 527 G HA2 -0.374 3.597 3.960 0.017 0.000 0.313 527 G HA3 -0.374 3.597 3.960 0.017 0.000 0.313 527 G C 0.609 175.518 174.900 0.014 0.000 1.217 527 G CA 0.501 45.604 45.100 0.005 0.000 0.994 527 G HN 0.590 nan 8.290 nan 0.000 0.549 528 E N 0.963 121.172 120.200 0.014 0.000 2.268 528 E HA -0.063 4.297 4.350 0.017 0.000 0.195 528 E C 2.710 179.328 176.600 0.030 0.000 0.995 528 E CA 1.377 57.791 56.400 0.024 0.000 0.836 528 E CB -0.292 29.423 29.700 0.025 0.000 0.763 528 E HN 0.746 nan 8.360 nan 0.000 0.491 529 Q N 0.240 120.047 119.800 0.012 0.000 2.124 529 Q HA -0.124 4.226 4.340 0.017 0.000 0.202 529 Q C 2.299 178.324 176.000 0.040 0.000 0.977 529 Q CA 1.020 56.818 55.803 -0.008 0.000 0.850 529 Q CB -0.135 28.564 28.738 -0.065 0.000 0.901 529 Q HN 0.157 nan 8.270 nan 0.000 0.429 530 R N 1.271 121.813 120.500 0.070 0.000 2.066 530 R HA -0.134 4.217 4.340 0.017 0.000 0.232 530 R C 2.089 178.486 176.300 0.161 0.000 1.131 530 R CA 1.410 57.603 56.100 0.154 0.000 0.955 530 R CB 0.044 30.428 30.300 0.140 0.000 0.851 530 R HN 0.005 nan 8.270 nan 0.000 0.432 531 K N -0.610 119.841 120.400 0.085 0.000 2.063 531 K HA -0.102 4.228 4.320 0.017 0.000 0.208 531 K C 1.872 178.500 176.600 0.047 0.000 1.048 531 K CA 2.122 58.437 56.287 0.047 0.000 0.928 531 K CB -0.001 32.514 32.500 0.025 0.000 0.713 531 K HN 0.216 nan 8.250 nan 0.000 0.442 532 T N 0.739 115.342 114.554 0.082 0.000 2.746 532 T HA -0.160 4.201 4.350 0.017 0.000 0.267 532 T C 1.381 176.163 174.700 0.136 0.000 1.039 532 T CA 1.275 63.444 62.100 0.115 0.000 1.142 532 T CB -0.390 68.550 68.868 0.120 0.000 0.866 532 T HN 0.227 nan 8.240 nan 0.000 0.444 533 F N 2.258 122.188 119.950 -0.033 0.000 2.065 533 F HA -0.169 4.368 4.527 0.018 0.000 0.298 533 F C 2.246 178.026 175.800 -0.033 0.000 1.112 533 F CA 0.828 58.796 58.000 -0.053 0.000 1.212 533 F CB -0.961 38.011 39.000 -0.048 0.000 0.975 533 F HN -0.066 nan 8.300 nan 0.000 0.476 534 V N 0.389 120.202 119.914 -0.169 0.000 2.295 534 V HA -0.305 3.826 4.120 0.017 0.000 0.246 534 V C 2.452 178.418 176.094 -0.214 0.000 1.049 534 V CA 2.265 64.396 62.300 -0.281 0.000 1.024 534 V CB -0.725 31.010 31.823 -0.146 0.000 0.648 534 V HN 0.413 nan 8.190 nan 0.000 0.447 535 E N -0.098 120.007 120.200 -0.160 0.000 2.058 535 E HA -0.248 4.112 4.350 0.017 0.000 0.194 535 E C 2.208 178.702 176.600 -0.176 0.000 0.997 535 E CA 1.579 57.818 56.400 -0.269 0.000 0.801 535 E CB -0.188 29.269 29.700 -0.404 0.000 0.746 535 E HN 0.547 nan 8.360 nan 0.000 0.450 536 L N -0.063 121.191 121.223 0.051 0.000 2.079 536 L HA -0.239 4.111 4.340 0.017 0.000 0.210 536 L C 2.599 179.491 176.870 0.037 0.000 1.081 536 L CA 1.123 56.096 54.840 0.222 0.000 0.752 536 L CB -0.279 41.886 42.059 0.177 0.000 0.896 536 L HN 0.302 nan 8.230 nan 0.000 0.433 537 M N -1.506 118.024 119.600 -0.116 0.000 2.134 537 M HA -0.112 4.379 4.480 0.017 0.000 0.262 537 M C 2.463 178.706 176.300 -0.095 0.000 1.076 537 M CA 1.315 56.525 55.300 -0.150 0.000 1.143 537 M CB -0.183 32.242 32.600 -0.292 0.000 1.346 537 M HN 0.015 nan 8.290 nan 0.000 0.421 538 R N 0.257 120.688 120.500 -0.114 0.000 2.062 538 R HA 0.035 4.385 4.340 0.017 0.000 0.229 538 R C 2.164 178.442 176.300 -0.037 0.000 1.128 538 R CA 1.449 57.498 56.100 -0.085 0.000 0.960 538 R CB -0.473 29.760 30.300 -0.111 0.000 0.855 538 R HN 0.304 nan 8.270 nan 0.000 0.432 539 R N -1.602 118.872 120.500 -0.044 0.000 2.105 539 R HA 0.177 4.528 4.340 0.017 0.000 0.214 539 R C 2.075 178.524 176.300 0.248 0.000 1.091 539 R CA 1.134 57.255 56.100 0.035 0.000 1.007 539 R CB -0.285 29.928 30.300 -0.144 0.000 0.912 539 R HN 0.312 nan 8.270 nan 0.000 0.450 540 G N 1.079 110.096 108.800 0.362 0.000 2.650 540 G HA2 -0.133 3.838 3.960 0.017 0.000 0.214 540 G HA3 -0.133 3.838 3.960 0.017 0.000 0.214 540 G C -0.080 174.912 174.900 0.154 0.000 1.136 540 G CA 0.079 45.451 45.100 0.453 0.000 0.789 540 G HN 0.242 nan 8.290 nan 0.000 0.536 541 D N -0.512 119.943 120.400 0.093 0.000 2.751 541 D HA -0.147 4.503 4.640 0.017 0.000 0.233 541 D C 0.314 176.608 176.300 -0.010 0.000 1.149 541 D CA 0.689 54.711 54.000 0.036 0.000 0.682 541 D CB -1.448 39.392 40.800 0.067 0.000 1.068 541 D HN 0.321 nan 8.370 nan 0.000 0.429 542 L N -0.412 120.780 121.223 -0.051 0.000 2.343 542 L HA 0.430 4.781 4.340 0.017 0.000 0.275 542 L C -1.767 175.069 176.870 -0.057 0.000 1.056 542 L CA -1.876 52.919 54.840 -0.076 0.000 0.804 542 L CB 0.738 42.723 42.059 -0.123 0.000 1.203 542 L HN -0.314 nan 8.230 nan 0.000 0.440 543 P HA 0.002 nan 4.420 nan 0.000 0.270 543 P C 0.905 178.215 177.300 0.017 0.000 1.227 543 P CA -0.386 62.707 63.100 -0.012 0.000 0.788 543 P CB 0.641 32.346 31.700 0.009 0.000 0.926 544 V N 0.059 119.988 119.914 0.026 0.000 2.287 544 V HA -0.236 3.894 4.120 0.017 0.000 0.248 544 V C 1.893 178.093 176.094 0.177 0.000 1.053 544 V CA 1.936 64.282 62.300 0.077 0.000 1.027 544 V CB -1.408 30.446 31.823 0.052 0.000 0.646 544 V HN 0.716 nan 8.190 nan 0.000 0.447 545 W N 0.312 121.587 121.300 -0.041 0.000 2.355 545 W HA -0.213 4.458 4.660 0.019 0.000 0.309 545 W C 2.205 178.683 176.519 -0.068 0.000 1.206 545 W CA 1.865 59.169 57.345 -0.069 0.000 1.284 545 W CB -0.329 29.076 29.460 -0.092 0.000 1.145 545 W HN 0.205 nan 8.180 nan 0.000 0.502 546 L N 0.701 122.003 121.223 0.133 0.000 2.056 546 L HA -0.154 4.197 4.340 0.017 0.000 0.207 546 L C 2.472 179.128 176.870 -0.357 0.000 1.078 546 L CA 2.563 57.313 54.840 -0.150 0.000 0.749 546 L CB -1.260 40.851 42.059 0.086 0.000 0.901 546 L HN -0.086 nan 8.230 nan 0.000 0.433 547 S N -1.422 114.198 115.700 -0.133 0.000 2.370 547 S HA -0.257 4.224 4.470 0.017 0.000 0.226 547 S C 1.862 176.462 174.600 -0.000 0.000 1.033 547 S CA 1.605 59.775 58.200 -0.051 0.000 1.011 547 S CB -0.694 62.519 63.200 0.020 0.000 0.852 547 S HN 0.634 nan 8.310 nan 0.000 0.457 548 Y N 2.625 122.875 120.300 -0.085 0.000 2.145 548 Y HA -0.160 4.400 4.550 0.018 0.000 0.286 548 Y C 2.151 177.649 175.900 -0.670 0.000 1.145 548 Y CA 1.553 59.382 58.100 -0.452 0.000 1.148 548 Y CB -0.185 37.925 38.460 -0.583 0.000 0.981 548 Y HN -0.007 nan 8.280 nan 0.000 0.507 549 K N -0.212 119.618 120.400 -0.950 0.000 2.032 549 K HA -0.149 4.181 4.320 0.017 0.000 0.209 549 K C 2.138 177.750 176.600 -1.647 0.000 1.048 549 K CA 1.630 57.040 56.287 -1.461 0.000 0.927 549 K CB -0.914 30.357 32.500 -2.048 0.000 0.712 549 K HN 0.321 nan 8.250 nan 0.000 0.441 550 V N 1.439 120.521 119.914 -1.387 0.000 2.307 550 V HA -0.217 3.913 4.120 0.017 0.000 0.245 550 V C 2.527 178.244 176.094 -0.627 0.000 1.045 550 V CA 1.908 63.536 62.300 -1.120 0.000 1.024 550 V CB -0.840 30.381 31.823 -1.003 0.000 0.651 550 V HN 0.295 nan 8.190 nan 0.000 0.449 551 A N 0.948 123.477 122.820 -0.485 0.000 1.883 551 A HA -0.236 4.094 4.320 0.017 0.000 0.217 551 A C 2.498 179.845 177.584 -0.395 0.000 1.186 551 A CA 2.504 54.355 52.037 -0.309 0.000 0.624 551 A CB -0.879 18.016 19.000 -0.175 0.000 0.822 551 A HN 0.703 nan 8.150 nan 0.000 0.444 552 S N -0.464 114.841 115.700 -0.658 0.000 2.515 552 S HA 0.266 4.746 4.470 0.017 0.000 0.231 552 S C 1.614 176.008 174.600 -0.344 0.000 0.987 552 S CA 0.911 58.756 58.200 -0.592 0.000 0.936 552 S CB -0.326 62.291 63.200 -0.972 0.000 0.766 552 S HN 0.886 nan 8.310 nan 0.000 0.528 553 A N 0.816 123.448 122.820 -0.313 0.000 2.238 553 A HA 0.567 4.898 4.320 0.017 0.000 0.208 553 A C 1.698 179.257 177.584 -0.041 0.000 1.177 553 A CA 0.370 52.349 52.037 -0.097 0.000 0.804 553 A CB -1.181 17.851 19.000 0.054 0.000 0.823 553 A HN 1.492 nan 8.150 nan 0.000 0.482 554 G N -0.577 108.172 108.800 -0.084 0.000 2.176 554 G HA2 -0.235 3.736 3.960 0.017 0.000 0.252 554 G HA3 -0.235 3.736 3.960 0.017 0.000 0.252 554 G C 0.034 174.941 174.900 0.011 0.000 1.024 554 G CA 0.377 45.458 45.100 -0.031 0.000 0.755 554 G HN 0.485 nan 8.290 nan 0.000 0.507 555 I N 1.095 121.668 120.570 0.006 0.000 2.395 555 I HA 0.362 4.542 4.170 0.017 0.000 0.289 555 I C 1.113 177.279 176.117 0.082 0.000 1.023 555 I CA -0.267 61.075 61.300 0.070 0.000 1.350 555 I CB 1.566 39.623 38.000 0.096 0.000 1.409 555 I HN 0.162 nan 8.210 nan 0.000 0.507 556 S N 3.970 119.739 115.700 0.114 0.000 2.592 556 S HA 0.041 4.521 4.470 0.017 0.000 0.271 556 S C 0.945 175.661 174.600 0.193 0.000 1.326 556 S CA -0.162 58.120 58.200 0.137 0.000 1.024 556 S CB 0.446 63.714 63.200 0.113 0.000 0.921 556 S HN 0.526 nan 8.310 nan 0.000 0.527 557 Y N 3.532 123.903 120.300 0.117 0.000 2.114 557 Y HA -0.102 4.456 4.550 0.013 0.000 0.282 557 Y C 1.905 177.898 175.900 0.154 0.000 1.165 557 Y CA 1.899 60.098 58.100 0.165 0.000 1.148 557 Y CB 0.018 38.558 38.460 0.133 0.000 0.972 557 Y HN 0.536 nan 8.280 nan 0.000 0.504 558 K N 0.586 120.982 120.400 -0.006 0.000 2.525 558 K HA -0.048 4.282 4.320 0.017 0.000 0.192 558 K C -0.224 176.306 176.600 -0.117 0.000 1.029 558 K CA 0.505 56.704 56.287 -0.146 0.000 1.029 558 K CB -0.480 32.020 32.500 0.000 0.000 0.814 558 K HN 0.328 nan 8.250 nan 0.000 0.503 559 D N 1.366 121.765 120.400 -0.003 0.000 2.411 559 D HA 0.055 4.705 4.640 0.017 0.000 0.225 559 D C 0.367 176.734 176.300 0.111 0.000 1.156 559 D CA -0.115 53.923 54.000 0.063 0.000 0.874 559 D CB 0.549 41.425 40.800 0.126 0.000 1.034 559 D HN -0.202 nan 8.370 nan 0.000 0.502 560 R N 3.029 123.503 120.500 -0.042 0.000 2.427 560 R HA 0.053 4.403 4.340 0.017 0.000 0.262 560 R C 1.356 177.525 176.300 -0.218 0.000 0.943 560 R CA -0.140 55.811 56.100 -0.247 0.000 1.081 560 R CB -0.051 30.017 30.300 -0.386 0.000 1.166 560 R HN 0.609 nan 8.270 nan 0.000 0.534 561 E N 1.414 121.647 120.200 0.055 0.000 2.118 561 E HA -0.185 4.175 4.350 0.017 0.000 0.195 561 E C 1.413 178.065 176.600 0.087 0.000 0.992 561 E CA 1.320 57.817 56.400 0.160 0.000 0.804 561 E CB -0.053 29.742 29.700 0.158 0.000 0.741 561 E HN 0.501 nan 8.360 nan 0.000 0.458 562 W N 0.116 121.455 121.300 0.064 0.000 2.387 562 W HA -0.184 4.483 4.660 0.012 0.000 0.272 562 W C 1.391 177.876 176.519 -0.057 0.000 1.224 562 W CA 0.630 58.001 57.345 0.043 0.000 1.210 562 W CB -1.214 28.391 29.460 0.242 0.000 1.125 562 W HN 0.101 nan 8.180 nan 0.000 0.572 563 C N 0.556 119.227 119.300 -1.049 0.000 2.491 563 C HA -0.048 4.423 4.460 0.017 0.000 0.277 563 C C 1.706 176.047 174.990 -1.082 0.000 1.455 563 C CA 0.495 58.731 59.018 -1.303 0.000 1.758 563 C CB -2.052 24.592 27.740 -1.826 0.000 1.745 563 C HN 0.281 nan 8.230 nan 0.000 0.558 564 F N -0.482 119.373 119.950 -0.157 0.000 2.798 564 F HA 0.136 4.672 4.527 0.015 0.000 0.328 564 F C 1.869 177.629 175.800 -0.066 0.000 1.098 564 F CA 0.312 58.245 58.000 -0.113 0.000 1.172 564 F CB -0.718 38.200 39.000 -0.137 0.000 1.072 564 F HN 0.113 nan 8.300 nan 0.000 0.555 565 T N -2.371 112.219 114.554 0.060 0.000 3.092 565 T HA 0.400 4.760 4.350 0.017 0.000 0.258 565 T C 1.102 175.790 174.700 -0.020 0.000 1.031 565 T CA 0.049 62.170 62.100 0.035 0.000 0.925 565 T CB -0.220 68.672 68.868 0.040 0.000 1.036 565 T HN 0.105 nan 8.240 nan 0.000 0.544 566 G N 2.055 110.839 108.800 -0.027 0.000 2.636 566 G HA2 0.404 4.375 3.960 0.017 0.000 0.246 566 G HA3 0.404 4.375 3.960 0.017 0.000 0.246 566 G C 0.014 174.895 174.900 -0.032 0.000 1.216 566 G CA -0.772 44.297 45.100 -0.051 0.000 0.854 566 G HN 0.743 nan 8.290 nan 0.000 0.572 567 E N 0.157 120.335 120.200 -0.037 0.000 2.425 567 E HA 0.093 4.453 4.350 0.017 0.000 0.258 567 E C 1.311 177.903 176.600 -0.013 0.000 1.151 567 E CA -0.575 55.812 56.400 -0.021 0.000 0.958 567 E CB 1.117 30.806 29.700 -0.018 0.000 0.968 567 E HN 0.486 nan 8.360 nan 0.000 0.451 568 R N 0.832 121.326 120.500 -0.010 0.000 2.119 568 R HA -0.219 4.131 4.340 0.017 0.000 0.246 568 R C 1.524 177.817 176.300 -0.012 0.000 1.146 568 R CA 2.089 58.182 56.100 -0.010 0.000 0.962 568 R CB -0.258 30.037 30.300 -0.009 0.000 0.863 568 R HN 0.566 nan 8.270 nan 0.000 0.442 569 N N 0.535 119.230 118.700 -0.009 0.000 2.364 569 N HA -0.113 4.638 4.740 0.017 0.000 0.183 569 N C 0.609 176.109 175.510 -0.018 0.000 1.022 569 N CA 0.949 53.993 53.050 -0.010 0.000 0.883 569 N CB -0.248 38.239 38.487 0.001 0.000 0.965 569 N HN 0.231 nan 8.380 nan 0.000 0.438 570 N N 0.445 119.137 118.700 -0.013 0.000 2.398 570 N HA -0.042 4.709 4.740 0.017 0.000 0.188 570 N C 0.097 175.584 175.510 -0.039 0.000 1.122 570 N CA 0.045 53.087 53.050 -0.014 0.000 0.866 570 N CB -0.059 38.439 38.487 0.019 0.000 0.970 570 N HN 0.298 nan 8.380 nan 0.000 0.462 571 Q N 1.185 120.961 119.800 -0.041 0.000 2.300 571 Q HA 0.054 4.404 4.340 0.017 0.000 0.280 571 Q C -0.447 175.497 176.000 -0.093 0.000 1.033 571 Q CA 0.312 56.088 55.803 -0.045 0.000 0.903 571 Q CB 0.307 29.026 28.738 -0.032 0.000 1.195 571 Q HN 0.063 nan 8.270 nan 0.000 0.386 572 I N 5.081 125.599 120.570 -0.087 0.000 2.365 572 I HA 0.237 4.418 4.170 0.017 0.000 0.291 572 I C -0.405 175.670 176.117 -0.070 0.000 1.004 572 I CA -0.655 60.558 61.300 -0.144 0.000 1.311 572 I CB 0.673 38.624 38.000 -0.080 0.000 1.401 572 I HN 0.588 nan 8.210 nan 0.000 0.491 573 L N 5.752 126.926 121.223 -0.080 0.000 2.334 573 L HA 0.513 4.863 4.340 0.017 0.000 0.276 573 L C 0.003 176.880 176.870 0.012 0.000 1.014 573 L CA -0.470 54.356 54.840 -0.023 0.000 0.815 573 L CB 1.424 43.468 42.059 -0.025 0.000 1.268 573 L HN 0.592 nan 8.230 nan 0.000 0.428 574 E N 2.067 122.287 120.200 0.034 0.000 2.263 574 E HA 0.243 4.604 4.350 0.017 0.000 0.268 574 E C -0.711 175.916 176.600 0.044 0.000 0.884 574 E CA -0.423 56.009 56.400 0.053 0.000 0.766 574 E CB 1.116 30.859 29.700 0.071 0.000 1.196 574 E HN 0.522 nan 8.360 nan 0.000 0.416 575 E N 3.321 123.546 120.200 0.042 0.000 2.365 575 E HA -0.286 4.074 4.350 0.017 0.000 0.237 575 E C -0.492 176.125 176.600 0.028 0.000 1.238 575 E CA 1.147 57.568 56.400 0.034 0.000 0.718 575 E CB -1.309 28.412 29.700 0.034 0.000 1.218 575 E HN 0.788 nan 8.360 nan 0.000 0.387 576 N N -2.465 116.250 118.700 0.024 0.000 2.828 576 N HA -0.236 4.515 4.740 0.017 0.000 0.248 576 N C 0.034 175.553 175.510 0.015 0.000 1.044 576 N CA 1.790 54.850 53.050 0.017 0.000 0.851 576 N CB -1.124 37.373 38.487 0.016 0.000 1.136 576 N HN 0.384 nan 8.380 nan 0.000 0.572 577 M N 0.703 120.316 119.600 0.021 0.000 2.456 577 M HA 0.252 4.743 4.480 0.017 0.000 0.324 577 M C 0.151 176.462 176.300 0.019 0.000 1.124 577 M CA -0.479 54.834 55.300 0.022 0.000 0.959 577 M CB 2.123 34.742 32.600 0.032 0.000 1.692 577 M HN -0.103 nan 8.290 nan 0.000 0.444 578 E N 1.732 121.938 120.200 0.010 0.000 2.415 578 E HA 0.101 4.462 4.350 0.017 0.000 0.260 578 E C -0.790 175.817 176.600 0.012 0.000 1.016 578 E CA -0.179 56.221 56.400 0.001 0.000 0.924 578 E CB 0.568 30.261 29.700 -0.012 0.000 0.961 578 E HN 0.341 nan 8.360 nan 0.000 0.459 579 V N 5.173 125.099 119.914 0.020 0.000 2.485 579 V HA -0.053 4.078 4.120 0.017 0.000 0.287 579 V C 0.584 176.683 176.094 0.008 0.000 1.022 579 V CA 0.462 62.787 62.300 0.042 0.000 1.067 579 V CB 0.321 32.182 31.823 0.063 0.000 0.967 579 V HN 0.578 nan 8.190 nan 0.000 0.479 580 E N 4.301 124.495 120.200 -0.010 0.000 2.214 580 E HA 0.588 4.948 4.350 0.017 0.000 0.274 580 E C -0.952 175.565 176.600 -0.137 0.000 0.977 580 E CA -0.751 55.536 56.400 -0.187 0.000 0.827 580 E CB 2.812 32.252 29.700 -0.434 0.000 1.130 580 E HN 0.419 nan 8.360 nan 0.000 0.394 581 I N 1.386 121.808 120.570 -0.247 0.000 2.498 581 I HA 0.230 4.410 4.170 0.017 0.000 0.290 581 I C -0.705 175.271 176.117 -0.235 0.000 1.032 581 I CA -0.381 60.892 61.300 -0.046 0.000 1.073 581 I CB 1.322 39.391 38.000 0.115 0.000 1.251 581 I HN 0.257 nan 8.210 nan 0.000 0.426 582 W N 6.249 127.520 121.300 -0.048 0.000 2.308 582 W HA 0.311 4.980 4.660 0.015 0.000 0.311 582 W C 0.406 176.880 176.519 -0.076 0.000 1.088 582 W CA -0.674 56.628 57.345 -0.072 0.000 1.309 582 W CB 1.691 31.120 29.460 -0.051 0.000 1.229 582 W HN 0.465 nan 8.180 nan 0.000 0.427 583 T N -0.380 114.180 114.554 0.010 0.000 2.766 583 T HA 0.117 4.477 4.350 0.017 0.000 0.295 583 T C 1.486 176.191 174.700 0.010 0.000 1.024 583 T CA -0.400 61.684 62.100 -0.027 0.000 1.018 583 T CB 1.109 69.899 68.868 -0.129 0.000 1.002 583 T HN 0.567 nan 8.240 nan 0.000 0.532 584 R N 0.429 120.922 120.500 -0.013 0.000 2.193 584 R HA -0.044 4.306 4.340 0.017 0.000 0.229 584 R C 1.729 178.022 176.300 -0.011 0.000 1.110 584 R CA 1.536 57.631 56.100 -0.008 0.000 0.988 584 R CB -0.448 29.839 30.300 -0.022 0.000 0.871 584 R HN 0.776 nan 8.270 nan 0.000 0.458 585 E N 0.152 120.336 120.200 -0.027 0.000 2.435 585 E HA 0.045 4.405 4.350 0.017 0.000 0.195 585 E C 0.444 177.033 176.600 -0.017 0.000 1.029 585 E CA 0.459 56.843 56.400 -0.028 0.000 0.865 585 E CB 0.388 30.061 29.700 -0.045 0.000 0.833 585 E HN 0.692 nan 8.360 nan 0.000 0.510 586 G N 2.254 111.053 108.800 -0.001 0.000 2.132 586 G HA2 -0.262 3.709 3.960 0.017 0.000 0.228 586 G HA3 -0.262 3.709 3.960 0.017 0.000 0.228 586 G C -0.180 174.721 174.900 0.000 0.000 1.000 586 G CA 0.012 45.137 45.100 0.041 0.000 0.693 586 G HN 0.238 nan 8.290 nan 0.000 0.515 587 E N 0.035 120.181 120.200 -0.089 0.000 2.331 587 E HA 0.451 4.812 4.350 0.017 0.000 0.272 587 E C 0.335 176.754 176.600 -0.302 0.000 1.036 587 E CA -0.448 55.840 56.400 -0.186 0.000 0.864 587 E CB 0.724 30.272 29.700 -0.252 0.000 1.035 587 E HN 0.233 nan 8.360 nan 0.000 0.408 588 K N 3.378 123.539 120.400 -0.399 0.000 2.263 588 K HA 0.251 4.582 4.320 0.017 0.000 0.272 588 K C -1.101 175.161 176.600 -0.562 0.000 1.033 588 K CA -0.317 55.550 56.287 -0.700 0.000 0.884 588 K CB 0.492 32.535 32.500 -0.761 0.000 1.107 588 K HN 0.288 nan 8.250 nan 0.000 0.460 589 K N 3.185 123.229 120.400 -0.595 0.000 2.422 589 K HA 0.294 4.624 4.320 0.017 0.000 0.251 589 K C -1.102 175.330 176.600 -0.280 0.000 0.933 589 K CA -0.936 55.056 56.287 -0.492 0.000 0.798 589 K CB 2.285 34.242 32.500 -0.904 0.000 1.238 589 K HN 0.334 nan 8.250 nan 0.000 0.428 590 K N 1.677 121.995 120.400 -0.137 0.000 2.368 590 K HA 0.116 4.446 4.320 0.017 0.000 0.282 590 K C -0.339 176.342 176.600 0.135 0.000 1.035 590 K CA -0.573 55.696 56.287 -0.030 0.000 0.973 590 K CB 0.443 32.921 32.500 -0.037 0.000 0.957 590 K HN 0.263 nan 8.250 nan 0.000 0.474 591 L N 4.256 125.538 121.223 0.097 0.000 2.456 591 L HA 0.081 4.432 4.340 0.017 0.000 0.277 591 L C -0.106 176.782 176.870 0.031 0.000 1.124 591 L CA 0.959 55.839 54.840 0.068 0.000 0.880 591 L CB -0.161 41.923 42.059 0.041 0.000 1.192 591 L HN 0.616 nan 8.230 nan 0.000 0.463 592 R N 6.446 126.946 120.500 0.000 0.000 2.924 592 R HA 0.315 4.665 4.340 0.017 0.000 0.233 592 R C -2.866 173.433 176.300 -0.002 0.000 1.685 592 R CA -1.083 55.024 56.100 0.011 0.000 1.462 592 R CB 0.891 31.206 30.300 0.026 0.000 1.542 592 R HN 0.404 nan 8.270 nan 0.000 0.667 593 P HA 0.025 nan 4.420 nan 0.000 0.271 593 P C -0.191 177.208 177.300 0.165 0.000 1.218 593 P CA -0.152 63.046 63.100 0.164 0.000 0.780 593 P CB 1.476 33.429 31.700 0.421 0.000 0.901 594 K N 2.817 123.296 120.400 0.133 0.000 2.097 594 K HA -0.066 4.264 4.320 0.017 0.000 0.206 594 K C 0.033 176.390 176.600 -0.404 0.000 1.049 594 K CA 1.115 57.209 56.287 -0.320 0.000 0.933 594 K CB 0.116 32.116 32.500 -0.833 0.000 0.717 594 K HN 0.503 nan 8.250 nan 0.000 0.442 595 W N 1.365 122.860 121.300 0.325 0.000 2.573 595 W HA 0.364 5.034 4.660 0.017 0.000 0.326 595 W C -0.836 175.932 176.519 0.414 0.000 1.049 595 W CA -0.898 56.641 57.345 0.323 0.000 1.220 595 W CB 0.784 30.316 29.460 0.120 0.000 1.373 595 W HN -0.096 nan 8.180 nan 0.000 0.507 596 L N 3.420 124.992 121.223 0.580 0.000 2.272 596 L HA 0.272 4.622 4.340 0.017 0.000 0.289 596 L C -0.101 176.963 176.870 0.323 0.000 1.032 596 L CA -0.002 55.099 54.840 0.435 0.000 0.810 596 L CB 1.027 43.274 42.059 0.314 0.000 1.205 596 L HN 0.270 nan 8.230 nan 0.000 0.422 597 D N 2.609 123.146 120.400 0.228 0.000 2.542 597 D HA 0.302 4.953 4.640 0.017 0.000 0.252 597 D C 0.576 176.660 176.300 -0.360 0.000 1.222 597 D CA -0.393 53.571 54.000 -0.059 0.000 0.895 597 D CB 2.284 43.138 40.800 0.090 0.000 1.207 597 D HN 0.551 nan 8.370 nan 0.000 0.558 598 A N 4.329 126.813 122.820 -0.559 0.000 2.076 598 A HA -0.172 4.158 4.320 0.017 0.000 0.220 598 A C 1.909 179.029 177.584 -0.773 0.000 1.160 598 A CA 1.049 52.429 52.037 -1.095 0.000 0.653 598 A CB -0.183 18.460 19.000 -0.595 0.000 0.801 598 A HN 0.635 nan 8.150 nan 0.000 0.455 599 R N -0.523 119.709 120.500 -0.447 0.000 2.189 599 R HA -0.080 4.270 4.340 0.017 0.000 0.223 599 R C 1.745 177.887 176.300 -0.263 0.000 1.092 599 R CA 1.420 57.347 56.100 -0.289 0.000 0.989 599 R CB -0.427 29.759 30.300 -0.192 0.000 0.876 599 R HN 0.609 nan 8.270 nan 0.000 0.457 600 V N -1.857 117.847 119.914 -0.350 0.000 3.649 600 V HA 0.055 4.186 4.120 0.017 0.000 0.275 600 V C 1.045 177.069 176.094 -0.117 0.000 1.281 600 V CA 0.468 62.589 62.300 -0.297 0.000 1.143 600 V CB -0.530 30.879 31.823 -0.689 0.000 0.892 600 V HN 0.425 nan 8.190 nan 0.000 0.441 601 Y N -2.015 118.235 120.300 -0.083 0.000 2.437 601 Y HA 0.777 5.337 4.550 0.016 0.000 0.266 601 Y C 2.114 178.024 175.900 0.016 0.000 1.077 601 Y CA 0.336 58.441 58.100 0.008 0.000 1.235 601 Y CB -0.189 38.287 38.460 0.026 0.000 1.303 601 Y HN 0.074 nan 8.280 nan 0.000 0.536 602 A N 1.347 124.112 122.820 -0.093 0.000 1.835 602 A HA -0.151 4.179 4.320 0.017 0.000 0.215 602 A C 0.504 178.111 177.584 0.038 0.000 1.199 602 A CA 1.568 53.603 52.037 -0.004 0.000 0.615 602 A CB -0.999 17.921 19.000 -0.132 0.000 0.838 602 A HN 0.554 nan 8.150 nan 0.000 0.444 603 D N -0.624 119.778 120.400 0.002 0.000 2.390 603 D HA 0.241 4.892 4.640 0.017 0.000 0.249 603 D C -1.394 174.939 176.300 0.055 0.000 1.144 603 D CA -1.537 52.477 54.000 0.023 0.000 0.880 603 D CB 1.072 41.875 40.800 0.005 0.000 1.182 603 D HN 0.039 nan 8.370 nan 0.000 0.451 604 P HA -0.200 nan 4.420 nan 0.000 0.218 604 P C 1.364 178.709 177.300 0.074 0.000 1.148 604 P CA 1.143 64.286 63.100 0.072 0.000 0.822 604 P CB 0.098 31.831 31.700 0.056 0.000 0.784 605 M N -0.467 119.167 119.600 0.058 0.000 2.132 605 M HA -0.028 4.462 4.480 0.017 0.000 0.263 605 M C 2.313 178.659 176.300 0.076 0.000 1.065 605 M CA 1.611 56.947 55.300 0.059 0.000 1.122 605 M CB -1.913 30.712 32.600 0.042 0.000 1.365 605 M HN -0.081 nan 8.290 nan 0.000 0.411 606 A N 0.337 123.197 122.820 0.067 0.000 1.902 606 A HA -0.168 4.163 4.320 0.017 0.000 0.217 606 A C 2.219 179.890 177.584 0.145 0.000 1.181 606 A CA 1.400 53.483 52.037 0.077 0.000 0.623 606 A CB -0.933 18.081 19.000 0.023 0.000 0.818 606 A HN 0.402 nan 8.150 nan 0.000 0.443 607 L N -0.249 121.068 121.223 0.157 0.000 2.017 607 L HA -0.123 4.227 4.340 0.017 0.000 0.208 607 L C 2.224 179.229 176.870 0.224 0.000 1.073 607 L CA 2.606 57.587 54.840 0.235 0.000 0.745 607 L CB -0.784 41.402 42.059 0.213 0.000 0.894 607 L HN 0.371 nan 8.230 nan 0.000 0.432 608 K N -0.286 120.208 120.400 0.157 0.000 2.074 608 K HA -0.208 4.122 4.320 0.017 0.000 0.209 608 K C 1.776 178.463 176.600 0.145 0.000 1.048 608 K CA 1.981 58.346 56.287 0.131 0.000 0.926 608 K CB -0.246 32.312 32.500 0.096 0.000 0.713 608 K HN 0.424 nan 8.250 nan 0.000 0.444 609 D N -0.799 119.699 120.400 0.163 0.000 2.144 609 D HA -0.136 4.514 4.640 0.017 0.000 0.200 609 D C 1.620 178.075 176.300 0.259 0.000 0.978 609 D CA 0.771 54.880 54.000 0.181 0.000 0.833 609 D CB -0.207 40.688 40.800 0.158 0.000 0.961 609 D HN 0.164 nan 8.370 nan 0.000 0.470 610 F N 1.900 121.924 119.950 0.123 0.000 2.234 610 F HA -0.058 4.479 4.527 0.017 0.000 0.299 610 F C 1.964 177.865 175.800 0.167 0.000 1.087 610 F CA 1.091 59.179 58.000 0.148 0.000 1.340 610 F CB 0.052 39.126 39.000 0.122 0.000 1.031 610 F HN -0.197 nan 8.300 nan 0.000 0.500 611 K N -0.072 120.359 120.400 0.052 0.000 2.097 611 K HA -0.150 4.181 4.320 0.017 0.000 0.206 611 K C 2.011 178.603 176.600 -0.013 0.000 1.049 611 K CA 1.433 57.706 56.287 -0.024 0.000 0.933 611 K CB -0.171 32.377 32.500 0.080 0.000 0.717 611 K HN 0.186 nan 8.250 nan 0.000 0.442 612 E N 0.248 120.481 120.200 0.055 0.000 2.072 612 E HA -0.182 4.179 4.350 0.017 0.000 0.191 612 E C 1.841 178.461 176.600 0.033 0.000 0.985 612 E CA 0.926 57.361 56.400 0.058 0.000 0.801 612 E CB -0.209 29.547 29.700 0.094 0.000 0.750 612 E HN 0.246 nan 8.360 nan 0.000 0.452 613 F N 1.693 121.591 119.950 -0.086 0.000 2.102 613 F HA -0.201 4.336 4.527 0.016 0.000 0.298 613 F C 2.312 177.952 175.800 -0.267 0.000 1.105 613 F CA 1.687 59.611 58.000 -0.127 0.000 1.239 613 F CB -0.324 38.645 39.000 -0.052 0.000 0.991 613 F HN -0.020 nan 8.300 nan 0.000 0.474 614 A N -0.763 121.847 122.820 -0.349 0.000 1.933 614 A HA -0.167 4.164 4.320 0.017 0.000 0.218 614 A C 2.317 179.802 177.584 -0.166 0.000 1.175 614 A CA 1.953 53.708 52.037 -0.469 0.000 0.628 614 A CB -1.233 17.418 19.000 -0.583 0.000 0.814 614 A HN 0.424 nan 8.150 nan 0.000 0.444 615 S N -1.715 113.928 115.700 -0.096 0.000 2.442 615 S HA 0.214 4.694 4.470 0.017 0.000 0.236 615 S C 1.529 176.079 174.600 -0.084 0.000 1.007 615 S CA 1.243 59.429 58.200 -0.024 0.000 0.965 615 S CB -0.246 62.962 63.200 0.013 0.000 0.773 615 S HN 1.731 nan 8.310 nan 0.000 0.504 616 G N 1.007 109.691 108.800 -0.194 0.000 2.131 616 G HA2 -0.241 3.730 3.960 0.017 0.000 0.223 616 G HA3 -0.241 3.730 3.960 0.017 0.000 0.223 616 G C 0.554 175.378 174.900 -0.127 0.000 0.990 616 G CA 0.104 45.073 45.100 -0.218 0.000 0.671 616 G HN 0.469 nan 8.290 nan 0.000 0.521 617 R N -0.388 120.063 120.500 -0.081 0.000 2.334 617 R HA 0.281 4.631 4.340 0.017 0.000 0.220 617 R C 1.132 177.447 176.300 0.024 0.000 0.917 617 R CA 0.401 56.492 56.100 -0.015 0.000 1.073 617 R CB 0.300 30.605 30.300 0.009 0.000 1.056 617 R HN 0.332 nan 8.270 nan 0.000 0.506 618 K N 0.000 120.408 120.400 0.013 0.000 2.780 618 K HA 0.000 4.330 4.320 0.017 0.000 0.191 618 K CA 0.000 56.365 56.287 0.130 0.000 0.838 618 K CB 0.000 32.664 32.500 0.273 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543