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 2qjf_1_B DATA FIRST_RESID 232 DATA SEQUENCE YEVKELYVPE NKLHLAKTDA ETLPALKINK VDMQWVQVLA EGWATPLNGF DATA SEQUENCE MREREYLQCL HFDCLLDGGV INLSVPIVLT ATHEDKERLD GCTAFALMYE DATA SEQUENCE GRRVAILRNP EFFEHRKEER CARQWGTTCK NHPYIKMVME QGDWLIGGDL DATA SEQUENCE QVLDRVYWND GLDQYRLTPT ELKQKFKDMN ADAVFAFQLR NPVHNGHALL DATA SEQUENCE MQDTHKQLLE RGYRRPVLLL HPLGGWTKDD DVPLMWRMKQ HAAVLEEGVL DATA SEQUENCE NPETTVVAIF PSPMMYAGPT EVQWHCRARM VAGANFYIVG RDPAGMPHPE DATA SEQUENCE TGKDLYEPSH GAKVLTMAPG LITLEIVPFR VAAYNKKKKR MDYYDSEHHE DATA SEQUENCE DFEFISGTRM RKLAREGQKP PEGFMAPKAW TVLTEYYKSL E 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 232 Y HA 0.000 nan 4.550 nan 0.000 0.201 232 Y C 0.000 175.896 175.900 -0.007 0.000 1.272 232 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 232 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 233 E N 1.288 121.483 120.200 -0.009 0.000 2.338 233 E HA 0.607 4.955 4.350 -0.003 0.000 0.272 233 E C -0.270 176.318 176.600 -0.021 0.000 1.029 233 E CA 0.001 56.392 56.400 -0.014 0.000 0.872 233 E CB 1.402 31.095 29.700 -0.011 0.000 1.015 233 E HN 1.704 nan 8.360 nan 0.000 0.417 234 V N 3.352 123.245 119.914 -0.035 0.000 2.488 234 V HA 0.235 4.353 4.120 -0.003 0.000 0.277 234 V C 0.694 176.762 176.094 -0.044 0.000 1.046 234 V CA -0.339 61.929 62.300 -0.054 0.000 0.986 234 V CB 1.198 32.962 31.823 -0.098 0.000 0.989 234 V HN 0.783 nan 8.190 nan 0.000 0.475 235 K N 5.185 125.562 120.400 -0.038 0.000 2.244 235 K HA 0.268 4.586 4.320 -0.003 0.000 0.263 235 K C 0.114 176.685 176.600 -0.049 0.000 1.103 235 K CA -0.269 55.999 56.287 -0.032 0.000 0.966 235 K CB 0.323 32.810 32.500 -0.022 0.000 1.429 235 K HN 0.747 nan 8.250 nan 0.000 0.434 236 E N 3.145 123.318 120.200 -0.046 0.000 2.383 236 E HA 0.025 4.373 4.350 -0.003 0.000 0.264 236 E C 0.453 177.012 176.600 -0.068 0.000 1.050 236 E CA -0.035 56.330 56.400 -0.059 0.000 0.896 236 E CB 0.954 30.666 29.700 0.019 0.000 0.982 236 E HN 0.565 nan 8.360 nan 0.000 0.424 237 L N 2.388 123.519 121.223 -0.154 0.000 2.808 237 L HA 0.173 4.511 4.340 -0.003 0.000 0.246 237 L C -0.247 176.556 176.870 -0.112 0.000 1.153 237 L CA -0.334 54.424 54.840 -0.137 0.000 0.956 237 L CB 0.094 42.051 42.059 -0.170 0.000 1.270 237 L HN 0.482 nan 8.230 nan 0.000 0.528 238 Y N 0.846 121.129 120.300 -0.029 0.000 2.526 238 Y HA 0.014 4.562 4.550 -0.003 0.000 0.330 238 Y C 0.793 176.680 175.900 -0.022 0.000 1.156 238 Y CA -0.412 57.671 58.100 -0.028 0.000 1.419 238 Y CB 0.304 38.745 38.460 -0.032 0.000 1.250 238 Y HN -0.265 nan 8.280 nan 0.000 0.540 239 V N 7.280 127.290 119.914 0.160 0.000 2.557 239 V HA -0.016 4.102 4.120 -0.003 0.000 0.301 239 V C -1.809 174.326 176.094 0.069 0.000 1.026 239 V CA -1.439 60.911 62.300 0.082 0.000 1.137 239 V CB -0.129 31.729 31.823 0.058 0.000 0.917 239 V HN 0.631 nan 8.190 nan 0.000 0.484 240 P HA 0.032 nan 4.420 nan 0.000 0.267 240 P C 0.998 178.311 177.300 0.021 0.000 1.200 240 P CA 0.013 63.132 63.100 0.032 0.000 0.772 240 P CB 0.633 32.347 31.700 0.024 0.000 0.855 241 E N 2.154 122.359 120.200 0.008 0.000 2.065 241 E HA -0.332 4.016 4.350 -0.003 0.000 0.201 241 E C 1.502 178.111 176.600 0.015 0.000 1.016 241 E CA 2.154 58.556 56.400 0.003 0.000 0.818 241 E CB -0.253 29.443 29.700 -0.007 0.000 0.749 241 E HN 0.592 nan 8.360 nan 0.000 0.453 242 N N 0.380 119.089 118.700 0.015 0.000 2.205 242 N HA -0.189 4.549 4.740 -0.003 0.000 0.186 242 N C 1.262 176.791 175.510 0.033 0.000 1.015 242 N CA 1.437 54.498 53.050 0.019 0.000 0.862 242 N CB -0.129 38.365 38.487 0.013 0.000 0.986 242 N HN 0.020 nan 8.380 nan 0.000 0.429 243 K N -0.396 120.024 120.400 0.033 0.000 2.404 243 K HA 0.224 4.542 4.320 -0.003 0.000 0.194 243 K C 1.360 177.988 176.600 0.046 0.000 1.023 243 K CA -0.197 56.113 56.287 0.038 0.000 1.094 243 K CB 0.105 32.622 32.500 0.027 0.000 0.841 243 K HN 0.205 nan 8.250 nan 0.000 0.523 244 L N 0.756 122.010 121.223 0.052 0.000 2.046 244 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 244 L C 2.628 179.534 176.870 0.061 0.000 1.077 244 L CA 1.476 56.346 54.840 0.050 0.000 0.747 244 L CB -0.258 41.828 42.059 0.044 0.000 0.896 244 L HN 0.447 nan 8.230 nan 0.000 0.432 245 H N -0.293 118.781 119.070 0.007 0.000 2.326 245 H HA -0.174 4.380 4.556 -0.003 0.000 0.301 245 H C 2.141 177.475 175.328 0.010 0.000 1.081 245 H CA 2.054 58.107 56.048 0.008 0.000 1.334 245 H CB 0.164 29.929 29.762 0.005 0.000 1.385 245 H HN 0.328 nan 8.280 nan 0.000 0.504 246 L N 1.175 122.420 121.223 0.037 0.000 2.042 246 L HA -0.075 4.264 4.340 -0.003 0.000 0.210 246 L C 3.040 179.874 176.870 -0.061 0.000 1.076 246 L CA 2.430 57.264 54.840 -0.010 0.000 0.749 246 L CB -2.089 39.996 42.059 0.044 0.000 0.893 246 L HN 0.589 nan 8.230 nan 0.000 0.432 247 A N -1.246 121.551 122.820 -0.039 0.000 1.898 247 A HA -0.167 4.152 4.320 -0.003 0.000 0.216 247 A C 2.493 180.043 177.584 -0.057 0.000 1.181 247 A CA 1.487 53.504 52.037 -0.033 0.000 0.620 247 A CB -0.537 18.459 19.000 -0.007 0.000 0.819 247 A HN 0.690 nan 8.150 nan 0.000 0.442 248 K N -0.741 119.606 120.400 -0.089 0.000 2.097 248 K HA -0.107 4.211 4.320 -0.003 0.000 0.206 248 K C 2.083 178.602 176.600 -0.135 0.000 1.049 248 K CA 1.703 57.930 56.287 -0.100 0.000 0.933 248 K CB -0.365 32.071 32.500 -0.107 0.000 0.717 248 K HN 0.481 nan 8.250 nan 0.000 0.442 249 T N 1.600 116.021 114.554 -0.220 0.000 2.674 249 T HA -0.141 4.207 4.350 -0.003 0.000 0.265 249 T C 1.293 175.946 174.700 -0.079 0.000 1.039 249 T CA 1.628 63.623 62.100 -0.174 0.000 1.150 249 T CB -0.302 68.445 68.868 -0.202 0.000 0.864 249 T HN 0.216 nan 8.240 nan 0.000 0.427 250 D N 1.466 121.830 120.400 -0.060 0.000 2.123 250 D HA -0.054 4.584 4.640 -0.003 0.000 0.196 250 D C 2.347 178.638 176.300 -0.014 0.000 0.992 250 D CA 1.242 55.226 54.000 -0.027 0.000 0.833 250 D CB -0.490 40.298 40.800 -0.019 0.000 0.954 250 D HN 0.408 nan 8.370 nan 0.000 0.455 251 A N 1.348 124.157 122.820 -0.018 0.000 1.978 251 A HA -0.200 4.118 4.320 -0.003 0.000 0.220 251 A C 2.034 179.625 177.584 0.012 0.000 1.170 251 A CA 1.283 53.321 52.037 0.002 0.000 0.636 251 A CB -0.276 18.725 19.000 0.001 0.000 0.810 251 A HN 0.053 nan 8.150 nan 0.000 0.448 252 E N -0.339 119.859 120.200 -0.003 0.000 2.150 252 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 252 E C 2.239 178.846 176.600 0.012 0.000 0.985 252 E CA 1.753 58.155 56.400 0.003 0.000 0.814 252 E CB -0.596 29.098 29.700 -0.010 0.000 0.752 252 E HN 0.857 nan 8.360 nan 0.000 0.466 253 T N -1.344 113.216 114.554 0.010 0.000 3.043 253 T HA 0.083 4.431 4.350 -0.003 0.000 0.263 253 T C 1.388 176.105 174.700 0.028 0.000 1.094 253 T CA 0.002 62.112 62.100 0.015 0.000 1.127 253 T CB -0.138 68.736 68.868 0.010 0.000 0.905 253 T HN -0.095 nan 8.240 nan 0.000 0.490 254 L N 2.613 123.859 121.223 0.040 0.000 2.464 254 L HA 0.350 4.688 4.340 -0.003 0.000 0.264 254 L C -1.687 175.230 176.870 0.078 0.000 1.199 254 L CA -2.277 52.603 54.840 0.067 0.000 0.818 254 L CB -0.126 41.983 42.059 0.083 0.000 1.102 254 L HN 0.061 nan 8.230 nan 0.000 0.473 255 P HA 0.167 nan 4.420 nan 0.000 0.271 255 P C -1.236 176.141 177.300 0.129 0.000 1.244 255 P CA -0.364 62.782 63.100 0.078 0.000 0.793 255 P CB 0.680 32.406 31.700 0.045 0.000 0.984 256 A N 0.753 123.623 122.820 0.082 0.000 2.435 256 A HA 0.645 4.963 4.320 -0.003 0.000 0.304 256 A C -1.469 176.156 177.584 0.068 0.000 1.064 256 A CA -0.639 51.468 52.037 0.116 0.000 0.727 256 A CB 1.141 20.191 19.000 0.084 0.000 1.284 256 A HN 0.480 nan 8.150 nan 0.000 0.415 257 L N 1.268 122.571 121.223 0.134 0.000 2.333 257 L HA 0.530 4.868 4.340 -0.003 0.000 0.280 257 L C -0.393 176.538 176.870 0.102 0.000 1.004 257 L CA -0.201 54.681 54.840 0.071 0.000 0.820 257 L CB 1.522 43.623 42.059 0.069 0.000 1.247 257 L HN 0.675 nan 8.230 nan 0.000 0.416 258 K N 6.441 126.883 120.400 0.071 0.000 2.297 258 K HA 0.519 4.837 4.320 -0.003 0.000 0.286 258 K C -0.605 176.061 176.600 0.109 0.000 1.053 258 K CA -0.216 56.128 56.287 0.095 0.000 0.940 258 K CB 0.884 33.425 32.500 0.068 0.000 1.019 258 K HN 0.653 nan 8.250 nan 0.000 0.475 259 I N -0.460 120.211 120.570 0.168 0.000 2.693 259 I HA 0.421 4.589 4.170 -0.003 0.000 0.303 259 I C -0.258 176.023 176.117 0.273 0.000 1.025 259 I CA -1.189 60.211 61.300 0.167 0.000 1.086 259 I CB 1.763 39.848 38.000 0.140 0.000 1.268 259 I HN 0.501 nan 8.210 nan 0.000 0.440 260 N N 3.062 121.883 118.700 0.201 0.000 2.476 260 N HA 0.254 4.992 4.740 -0.003 0.000 0.287 260 N C 0.467 176.067 175.510 0.149 0.000 1.262 260 N CA -0.655 52.552 53.050 0.262 0.000 0.980 260 N CB 0.555 39.137 38.487 0.158 0.000 1.163 260 N HN 0.790 nan 8.380 nan 0.000 0.592 261 K N -0.855 119.669 120.400 0.207 0.000 2.063 261 K HA -0.093 4.225 4.320 -0.003 0.000 0.208 261 K C 1.472 178.073 176.600 0.003 0.000 1.048 261 K CA 1.305 57.627 56.287 0.058 0.000 0.928 261 K CB -0.333 32.297 32.500 0.216 0.000 0.713 261 K HN 0.384 nan 8.250 nan 0.000 0.442 262 V N 2.104 122.036 119.914 0.030 0.000 2.295 262 V HA -0.275 3.843 4.120 -0.003 0.000 0.246 262 V C 1.742 177.913 176.094 0.127 0.000 1.049 262 V CA 2.133 64.441 62.300 0.014 0.000 1.024 262 V CB -0.537 31.249 31.823 -0.061 0.000 0.648 262 V HN 0.407 nan 8.190 nan 0.000 0.447 263 D N -0.324 120.184 120.400 0.180 0.000 2.123 263 D HA -0.241 4.397 4.640 -0.003 0.000 0.196 263 D C 2.045 178.493 176.300 0.247 0.000 0.992 263 D CA 1.593 55.759 54.000 0.277 0.000 0.833 263 D CB -0.300 40.584 40.800 0.140 0.000 0.954 263 D HN 0.378 nan 8.370 nan 0.000 0.455 264 M N 0.987 120.617 119.600 0.051 0.000 2.108 264 M HA -0.200 4.278 4.480 -0.003 0.000 0.261 264 M C 1.999 178.395 176.300 0.159 0.000 1.066 264 M CA 1.579 56.871 55.300 -0.013 0.000 1.107 264 M CB -0.263 32.070 32.600 -0.445 0.000 1.356 264 M HN -0.074 nan 8.290 nan 0.000 0.406 265 Q N -1.724 118.158 119.800 0.138 0.000 2.124 265 Q HA -0.197 4.141 4.340 -0.003 0.000 0.202 265 Q C 1.930 177.917 176.000 -0.022 0.000 0.977 265 Q CA 2.213 58.043 55.803 0.045 0.000 0.850 265 Q CB -0.422 28.195 28.738 -0.202 0.000 0.901 265 Q HN 0.695 nan 8.270 nan 0.000 0.429 266 W N -0.236 121.141 121.300 0.129 0.000 2.363 266 W HA -0.161 4.497 4.660 -0.003 0.000 0.296 266 W C 2.103 178.658 176.519 0.059 0.000 1.212 266 W CA 0.304 57.720 57.345 0.119 0.000 1.260 266 W CB -0.178 29.415 29.460 0.221 0.000 1.131 266 W HN -0.060 nan 8.180 nan 0.000 0.530 267 V N 0.319 120.432 119.914 0.333 0.000 2.332 267 V HA -0.378 3.740 4.120 -0.003 0.000 0.248 267 V C 2.262 178.390 176.094 0.057 0.000 1.055 267 V CA 2.331 64.718 62.300 0.145 0.000 1.038 267 V CB -0.994 30.933 31.823 0.174 0.000 0.651 267 V HN 0.297 nan 8.190 nan 0.000 0.450 268 Q N -0.291 119.578 119.800 0.114 0.000 2.050 268 Q HA -0.185 4.153 4.340 -0.003 0.000 0.202 268 Q C 2.288 178.394 176.000 0.177 0.000 0.980 268 Q CA 2.199 58.074 55.803 0.120 0.000 0.840 268 Q CB -0.145 28.721 28.738 0.213 0.000 0.898 268 Q HN 0.483 nan 8.270 nan 0.000 0.424 269 V N 1.201 121.238 119.914 0.206 0.000 2.324 269 V HA -0.315 3.803 4.120 -0.003 0.000 0.250 269 V C 2.337 178.671 176.094 0.399 0.000 1.060 269 V CA 1.775 64.297 62.300 0.369 0.000 1.042 269 V CB -0.492 31.533 31.823 0.336 0.000 0.650 269 V HN 0.405 nan 8.190 nan 0.000 0.450 270 L N -0.512 120.806 121.223 0.158 0.000 2.044 270 L HA -0.064 4.274 4.340 -0.003 0.000 0.205 270 L C 2.726 179.533 176.870 -0.105 0.000 1.075 270 L CA 1.366 56.205 54.840 -0.002 0.000 0.747 270 L CB -0.769 41.155 42.059 -0.225 0.000 0.903 270 L HN 0.339 nan 8.230 nan 0.000 0.435 271 A N -0.046 122.634 122.820 -0.234 0.000 1.948 271 A HA -0.241 4.077 4.320 -0.003 0.000 0.220 271 A C 2.047 179.312 177.584 -0.532 0.000 1.177 271 A CA 1.861 53.544 52.037 -0.590 0.000 0.636 271 A CB -0.431 17.940 19.000 -1.049 0.000 0.815 271 A HN 0.505 nan 8.150 nan 0.000 0.449 272 E N -2.106 117.967 120.200 -0.211 0.000 2.478 272 E HA 0.266 4.614 4.350 -0.003 0.000 0.194 272 E C 1.070 177.531 176.600 -0.231 0.000 1.045 272 E CA 0.305 56.640 56.400 -0.108 0.000 0.868 272 E CB 0.019 29.766 29.700 0.079 0.000 0.885 272 E HN 0.781 nan 8.360 nan 0.000 0.505 273 G N 0.628 109.348 108.800 -0.133 0.000 2.144 273 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.218 273 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.218 273 G C 0.365 175.248 174.900 -0.029 0.000 0.988 273 G CA 0.018 45.054 45.100 -0.107 0.000 0.659 273 G HN 0.320 nan 8.290 nan 0.000 0.522 274 W N 0.210 121.608 121.300 0.163 0.000 2.392 274 W HA 0.337 4.995 4.660 -0.003 0.000 0.279 274 W C 2.317 179.027 176.519 0.319 0.000 1.225 274 W CA 1.316 58.810 57.345 0.248 0.000 1.233 274 W CB 0.085 29.765 29.460 0.367 0.000 1.122 274 W HN 0.635 nan 8.180 nan 0.000 0.561 275 A N -0.127 122.997 122.820 0.507 0.000 2.577 275 A HA 0.247 4.566 4.320 -0.003 0.000 0.280 275 A C 0.462 178.163 177.584 0.196 0.000 1.331 275 A CA -0.132 52.145 52.037 0.400 0.000 0.935 275 A CB -0.857 18.321 19.000 0.296 0.000 1.082 275 A HN -0.089 nan 8.150 nan 0.000 0.525 276 T N 3.156 117.797 114.554 0.146 0.000 2.923 276 T HA 0.173 4.522 4.350 -0.003 0.000 0.304 276 T C -1.631 173.113 174.700 0.074 0.000 1.044 276 T CA 0.294 62.435 62.100 0.070 0.000 1.141 276 T CB 0.582 69.472 68.868 0.036 0.000 1.023 276 T HN 0.335 nan 8.240 nan 0.000 0.533 277 P HA 0.252 nan 4.420 nan 0.000 0.254 277 P C -0.001 177.305 177.300 0.009 0.000 1.620 277 P CA -0.230 62.882 63.100 0.020 0.000 1.050 277 P CB 0.025 31.733 31.700 0.012 0.000 1.539 278 L N 1.018 122.249 121.223 0.014 0.000 2.514 278 L HA 0.036 4.374 4.340 -0.003 0.000 0.280 278 L C 1.528 178.378 176.870 -0.034 0.000 1.223 278 L CA 0.263 55.096 54.840 -0.012 0.000 0.864 278 L CB 0.110 42.155 42.059 -0.024 0.000 1.118 278 L HN 0.021 nan 8.230 nan 0.000 0.494 279 N N 1.846 120.522 118.700 -0.040 0.000 2.280 279 N HA 0.167 4.905 4.740 -0.003 0.000 0.192 279 N C 0.427 175.892 175.510 -0.075 0.000 1.109 279 N CA 0.477 53.498 53.050 -0.050 0.000 0.855 279 N CB 1.325 39.792 38.487 -0.034 0.000 0.974 279 N HN 0.834 nan 8.380 nan 0.000 0.482 280 G N -0.212 108.528 108.800 -0.100 0.000 2.360 280 G HA2 0.218 4.176 3.960 -0.003 0.000 0.276 280 G HA3 0.218 4.176 3.960 -0.003 0.000 0.276 280 G C -1.566 173.222 174.900 -0.186 0.000 1.256 280 G CA -0.945 44.063 45.100 -0.152 0.000 0.890 280 G HN -0.014 nan 8.290 nan 0.000 0.486 281 F N 1.551 121.469 119.950 -0.053 0.000 2.529 281 F HA 0.401 4.926 4.527 -0.003 0.000 0.365 281 F C 1.660 177.440 175.800 -0.034 0.000 1.102 281 F CA 0.138 58.102 58.000 -0.061 0.000 1.271 281 F CB 0.716 39.669 39.000 -0.078 0.000 1.120 281 F HN 0.120 nan 8.300 nan 0.000 0.579 282 M N 4.352 124.049 119.600 0.161 0.000 2.284 282 M HA 0.031 4.509 4.480 -0.003 0.000 0.351 282 M C 0.403 176.792 176.300 0.148 0.000 1.443 282 M CA 0.746 56.114 55.300 0.114 0.000 1.031 282 M CB 0.308 32.986 32.600 0.130 0.000 1.893 282 M HN 0.572 nan 8.290 nan 0.000 0.456 283 R N 1.583 122.094 120.500 0.018 0.000 2.649 283 R HA 0.051 4.389 4.340 -0.003 0.000 0.270 283 R C 1.179 177.158 176.300 -0.535 0.000 1.105 283 R CA -0.545 55.461 56.100 -0.157 0.000 1.193 283 R CB 0.392 30.624 30.300 -0.115 0.000 1.120 283 R HN 0.682 nan 8.270 nan 0.000 0.561 284 E N 1.337 120.831 120.200 -1.177 0.000 2.130 284 E HA -0.313 4.035 4.350 -0.003 0.000 0.196 284 E C 1.995 178.403 176.600 -0.321 0.000 0.998 284 E CA 1.540 57.265 56.400 -1.126 0.000 0.806 284 E CB 0.101 29.302 29.700 -0.832 0.000 0.738 284 E HN 0.389 nan 8.360 nan 0.000 0.459 285 R N 0.453 120.827 120.500 -0.210 0.000 2.073 285 R HA -0.192 4.146 4.340 -0.003 0.000 0.234 285 R C 1.887 178.182 176.300 -0.009 0.000 1.134 285 R CA 1.984 58.041 56.100 -0.071 0.000 0.952 285 R CB -0.024 30.244 30.300 -0.054 0.000 0.850 285 R HN 0.079 nan 8.270 nan 0.000 0.433 286 E N -0.500 119.696 120.200 -0.008 0.000 2.107 286 E HA -0.183 4.165 4.350 -0.003 0.000 0.191 286 E C 1.571 178.220 176.600 0.082 0.000 0.982 286 E CA 1.167 57.589 56.400 0.037 0.000 0.809 286 E CB -0.399 29.319 29.700 0.030 0.000 0.756 286 E HN 0.374 nan 8.360 nan 0.000 0.459 287 Y N 0.920 121.185 120.300 -0.058 0.000 2.128 287 Y HA -0.244 4.304 4.550 -0.003 0.000 0.284 287 Y C 1.746 177.643 175.900 -0.004 0.000 1.154 287 Y CA 1.232 59.324 58.100 -0.013 0.000 1.149 287 Y CB -0.318 38.175 38.460 0.054 0.000 0.976 287 Y HN 0.018 nan 8.280 nan 0.000 0.505 288 L N 0.586 121.823 121.223 0.024 0.000 2.042 288 L HA -0.272 4.066 4.340 -0.003 0.000 0.210 288 L C 2.436 179.306 176.870 0.000 0.000 1.076 288 L CA 1.869 56.712 54.840 0.006 0.000 0.749 288 L CB -1.463 40.626 42.059 0.051 0.000 0.893 288 L HN 0.358 nan 8.230 nan 0.000 0.432 289 Q N -1.508 118.328 119.800 0.060 0.000 2.084 289 Q HA -0.222 4.116 4.340 -0.003 0.000 0.202 289 Q C 2.512 178.555 176.000 0.072 0.000 0.978 289 Q CA 1.991 57.900 55.803 0.177 0.000 0.844 289 Q CB -0.410 28.439 28.738 0.185 0.000 0.898 289 Q HN 0.764 nan 8.270 nan 0.000 0.426 290 C N -0.723 118.562 119.300 -0.026 0.000 2.475 290 C HA 0.080 4.539 4.460 -0.003 0.000 0.279 290 C C 2.363 177.235 174.990 -0.196 0.000 1.322 290 C CA -0.144 58.826 59.018 -0.080 0.000 1.734 290 C CB -0.998 26.691 27.740 -0.084 0.000 2.005 290 C HN 0.393 nan 8.230 nan 0.000 0.495 291 L N 0.188 121.220 121.223 -0.318 0.000 2.056 291 L HA -0.097 4.241 4.340 -0.003 0.000 0.207 291 L C 3.070 179.606 176.870 -0.557 0.000 1.078 291 L CA 1.679 56.239 54.840 -0.467 0.000 0.749 291 L CB -0.770 40.908 42.059 -0.634 0.000 0.901 291 L HN 0.515 nan 8.230 nan 0.000 0.433 292 H N -1.851 116.915 119.070 -0.507 0.000 2.465 292 H HA 0.051 4.605 4.556 -0.003 0.000 0.289 292 H C 1.348 176.245 175.328 -0.718 0.000 1.022 292 H CA 1.131 56.723 56.048 -0.760 0.000 1.340 292 H CB 0.524 29.537 29.762 -1.249 0.000 1.437 292 H HN 0.281 nan 8.280 nan 0.000 0.539 293 F N -0.141 119.829 119.950 0.034 0.000 2.784 293 F HA 0.180 4.705 4.527 -0.003 0.000 0.323 293 F C 0.367 176.152 175.800 -0.025 0.000 1.085 293 F CA -0.513 57.490 58.000 0.006 0.000 1.196 293 F CB 0.518 39.524 39.000 0.011 0.000 1.053 293 F HN -0.163 nan 8.300 nan 0.000 0.578 294 D N -0.066 120.373 120.400 0.064 0.000 3.059 294 D HA -0.208 4.430 4.640 -0.003 0.000 0.220 294 D C -0.560 175.772 176.300 0.054 0.000 1.169 294 D CA 0.722 54.732 54.000 0.017 0.000 0.902 294 D CB -1.508 39.287 40.800 -0.008 0.000 1.116 294 D HN 0.235 nan 8.370 nan 0.000 0.417 295 C N 0.052 119.415 119.300 0.105 0.000 2.698 295 C HA 0.548 5.006 4.460 -0.003 0.000 0.309 295 C C 0.047 175.092 174.990 0.091 0.000 1.186 295 C CA -1.118 57.951 59.018 0.085 0.000 1.474 295 C CB 1.528 29.309 27.740 0.067 0.000 2.020 295 C HN 0.210 nan 8.230 nan 0.000 0.474 296 L N 2.926 124.185 121.223 0.061 0.000 2.360 296 L HA 0.357 4.695 4.340 -0.003 0.000 0.276 296 L C 0.551 177.440 176.870 0.032 0.000 1.121 296 L CA 0.486 55.356 54.840 0.050 0.000 0.845 296 L CB 0.723 42.807 42.059 0.042 0.000 1.143 296 L HN 0.685 nan 8.230 nan 0.000 0.452 297 L N 1.736 122.974 121.223 0.025 0.000 2.575 297 L HA 0.248 4.586 4.340 -0.003 0.000 0.228 297 L C -0.114 176.749 176.870 -0.011 0.000 1.075 297 L CA -0.130 54.706 54.840 -0.007 0.000 0.867 297 L CB 0.077 42.117 42.059 -0.030 0.000 1.097 297 L HN 0.501 nan 8.230 nan 0.000 0.485 298 D N 1.458 121.857 120.400 -0.001 0.000 2.325 298 D HA 0.387 5.025 4.640 -0.003 0.000 0.251 298 D C 1.057 177.355 176.300 -0.003 0.000 1.196 298 D CA 0.829 54.826 54.000 -0.005 0.000 0.866 298 D CB 1.481 42.280 40.800 -0.003 0.000 1.101 298 D HN 0.269 nan 8.370 nan 0.000 0.476 299 G N 1.521 110.316 108.800 -0.007 0.000 2.179 299 G HA2 0.130 4.088 3.960 -0.003 0.000 0.220 299 G HA3 0.130 4.088 3.960 -0.003 0.000 0.220 299 G C 0.541 175.437 174.900 -0.007 0.000 0.990 299 G CA 0.151 45.247 45.100 -0.006 0.000 0.646 299 G HN 1.189 nan 8.290 nan 0.000 0.517 300 G N -2.035 106.758 108.800 -0.011 0.000 2.640 300 G HA2 0.327 4.285 3.960 -0.003 0.000 0.686 300 G HA3 0.327 4.285 3.960 -0.003 0.000 0.686 300 G C -0.314 174.580 174.900 -0.010 0.000 1.229 300 G CA -0.072 45.020 45.100 -0.013 0.000 0.796 300 G HN 1.459 nan 8.290 nan 0.000 0.654 301 V N 2.216 122.120 119.914 -0.016 0.000 2.485 301 V HA 0.489 4.607 4.120 -0.003 0.000 0.287 301 V C 0.981 177.074 176.094 -0.001 0.000 1.022 301 V CA 0.604 62.896 62.300 -0.013 0.000 1.067 301 V CB 0.912 32.720 31.823 -0.025 0.000 0.967 301 V HN 0.843 nan 8.190 nan 0.000 0.479 302 I N 4.923 125.501 120.570 0.012 0.000 2.607 302 I HA 0.376 4.544 4.170 -0.003 0.000 0.290 302 I C -0.039 176.100 176.117 0.037 0.000 1.129 302 I CA -0.524 60.790 61.300 0.022 0.000 1.042 302 I CB 1.659 39.676 38.000 0.029 0.000 1.242 302 I HN 0.633 nan 8.210 nan 0.000 0.421 303 N N 8.041 126.761 118.700 0.035 0.000 2.454 303 N HA 0.184 4.923 4.740 -0.003 0.000 0.260 303 N C -1.525 174.036 175.510 0.085 0.000 1.218 303 N CA 0.601 53.678 53.050 0.045 0.000 0.904 303 N CB 0.819 39.319 38.487 0.022 0.000 1.065 303 N HN 0.650 nan 8.380 nan 0.000 0.462 304 L N 3.139 124.410 121.223 0.080 0.000 2.676 304 L HA 0.069 4.408 4.340 -0.003 0.000 0.262 304 L C 0.511 177.395 176.870 0.024 0.000 0.965 304 L CA -0.169 54.731 54.840 0.100 0.000 0.920 304 L CB 1.255 43.363 42.059 0.082 0.000 1.260 304 L HN 0.662 nan 8.230 nan 0.000 0.422 305 S N 1.694 117.399 115.700 0.009 0.000 2.523 305 S HA 0.173 4.641 4.470 -0.003 0.000 0.217 305 S C 0.225 174.716 174.600 -0.182 0.000 0.996 305 S CA 0.040 58.195 58.200 -0.076 0.000 0.921 305 S CB 0.416 63.578 63.200 -0.063 0.000 0.829 305 S HN 0.361 nan 8.310 nan 0.000 0.495 306 V N -1.003 118.771 119.914 -0.233 0.000 2.555 306 V HA 0.724 4.842 4.120 -0.003 0.000 0.302 306 V C -3.357 172.516 176.094 -0.368 0.000 1.038 306 V CA -3.021 59.050 62.300 -0.382 0.000 0.887 306 V CB 1.224 32.720 31.823 -0.545 0.000 0.991 306 V HN -0.108 nan 8.190 nan 0.000 0.434 307 P HA 0.419 nan 4.420 nan 0.000 0.271 307 P C -0.647 176.408 177.300 -0.408 0.000 1.220 307 P CA 0.280 63.283 63.100 -0.161 0.000 0.768 307 P CB 0.356 32.112 31.700 0.093 0.000 0.848 308 I N 4.048 124.410 120.570 -0.347 0.000 2.428 308 I HA 0.284 4.452 4.170 -0.003 0.000 0.279 308 I C -0.004 176.073 176.117 -0.067 0.000 1.040 308 I CA -0.728 60.285 61.300 -0.479 0.000 1.171 308 I CB 1.007 38.720 38.000 -0.478 0.000 1.312 308 I HN 0.100 nan 8.210 nan 0.000 0.470 309 V N 3.456 123.313 119.914 -0.095 0.000 3.040 309 V HA 0.660 4.778 4.120 -0.003 0.000 0.312 309 V C -1.119 174.764 176.094 -0.352 0.000 1.115 309 V CA -1.038 61.202 62.300 -0.101 0.000 0.998 309 V CB 2.457 34.101 31.823 -0.299 0.000 1.042 309 V HN 0.441 nan 8.190 nan 0.000 0.433 310 L N 3.145 123.997 121.223 -0.618 0.000 2.313 310 L HA 0.824 5.162 4.340 -0.003 0.000 0.283 310 L C 0.450 177.032 176.870 -0.480 0.000 1.013 310 L CA 0.395 54.770 54.840 -0.775 0.000 0.816 310 L CB 1.711 43.089 42.059 -1.135 0.000 1.236 310 L HN 1.186 nan 8.230 nan 0.000 0.419 311 T N 2.186 116.531 114.554 -0.348 0.000 2.881 311 T HA 0.943 5.291 4.350 -0.003 0.000 0.278 311 T C -0.224 174.407 174.700 -0.115 0.000 0.982 311 T CA -0.137 61.816 62.100 -0.246 0.000 0.989 311 T CB 1.639 70.415 68.868 -0.152 0.000 1.058 311 T HN 1.200 nan 8.240 nan 0.000 0.529 312 A N 1.250 124.066 122.820 -0.007 0.000 2.582 312 A HA 0.654 4.972 4.320 -0.003 0.000 0.297 312 A C 0.200 177.878 177.584 0.157 0.000 1.059 312 A CA -0.588 51.484 52.037 0.059 0.000 0.705 312 A CB 0.668 19.715 19.000 0.077 0.000 1.279 312 A HN 1.377 nan 8.150 nan 0.000 0.404 313 T N -1.015 113.606 114.554 0.112 0.000 2.732 313 T HA 0.283 4.632 4.350 -0.003 0.000 0.287 313 T C 1.124 175.941 174.700 0.195 0.000 0.993 313 T CA 0.536 62.734 62.100 0.164 0.000 0.966 313 T CB 0.362 69.283 68.868 0.088 0.000 1.047 313 T HN 0.745 nan 8.240 nan 0.000 0.527 314 H N 0.131 119.290 119.070 0.150 0.000 2.389 314 H HA -0.060 4.494 4.556 -0.003 0.000 0.299 314 H C 1.885 177.152 175.328 -0.102 0.000 1.081 314 H CA 1.958 58.020 56.048 0.024 0.000 1.345 314 H CB 0.093 29.921 29.762 0.110 0.000 1.393 314 H HN 0.755 nan 8.280 nan 0.000 0.520 315 E N 0.805 120.987 120.200 -0.029 0.000 2.033 315 E HA -0.177 4.171 4.350 -0.003 0.000 0.199 315 E C 1.980 178.472 176.600 -0.181 0.000 1.011 315 E CA 1.659 57.999 56.400 -0.100 0.000 0.815 315 E CB -0.223 29.458 29.700 -0.031 0.000 0.755 315 E HN 0.505 nan 8.360 nan 0.000 0.451 316 D N 0.063 120.381 120.400 -0.137 0.000 2.116 316 D HA -0.205 4.433 4.640 -0.003 0.000 0.193 316 D C 1.791 177.923 176.300 -0.280 0.000 0.998 316 D CA 1.253 55.154 54.000 -0.165 0.000 0.836 316 D CB -0.248 40.500 40.800 -0.086 0.000 0.951 316 D HN 0.148 nan 8.370 nan 0.000 0.449 317 K N 0.653 120.821 120.400 -0.386 0.000 2.002 317 K HA -0.160 4.158 4.320 -0.003 0.000 0.209 317 K C 1.826 177.930 176.600 -0.827 0.000 1.048 317 K CA 1.081 56.916 56.287 -0.754 0.000 0.930 317 K CB 0.139 32.025 32.500 -1.022 0.000 0.714 317 K HN -0.118 nan 8.250 nan 0.000 0.438 318 E N 0.646 120.407 120.200 -0.732 0.000 2.153 318 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 318 E C 2.042 178.414 176.600 -0.381 0.000 0.988 318 E CA 0.949 57.012 56.400 -0.562 0.000 0.811 318 E CB -0.121 29.290 29.700 -0.482 0.000 0.746 318 E HN 0.351 nan 8.360 nan 0.000 0.466 319 R N 0.143 120.445 120.500 -0.330 0.000 2.073 319 R HA -0.006 4.332 4.340 -0.003 0.000 0.229 319 R C 2.117 178.269 176.300 -0.246 0.000 1.120 319 R CA 0.859 56.816 56.100 -0.240 0.000 0.967 319 R CB 0.028 30.212 30.300 -0.193 0.000 0.862 319 R HN 0.122 nan 8.270 nan 0.000 0.436 320 L N -0.005 121.026 121.223 -0.320 0.000 2.556 320 L HA 0.161 4.499 4.340 -0.003 0.000 0.226 320 L C 0.281 177.047 176.870 -0.173 0.000 1.089 320 L CA -0.383 54.303 54.840 -0.257 0.000 0.864 320 L CB 0.073 41.880 42.059 -0.421 0.000 1.067 320 L HN 0.082 nan 8.230 nan 0.000 0.477 321 D N 1.049 121.160 120.400 -0.482 0.000 2.450 321 D HA 0.243 4.881 4.640 -0.003 0.000 0.247 321 D C 1.124 177.316 176.300 -0.181 0.000 1.162 321 D CA 1.449 55.149 54.000 -0.501 0.000 0.879 321 D CB 0.990 41.312 40.800 -0.797 0.000 1.163 321 D HN 0.302 nan 8.370 nan 0.000 0.472 322 G N 2.308 111.093 108.800 -0.025 0.000 2.159 322 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.227 322 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.227 322 G C 0.453 175.377 174.900 0.039 0.000 0.986 322 G CA 0.106 45.205 45.100 -0.001 0.000 0.651 322 G HN 0.926 nan 8.290 nan 0.000 0.523 323 C N -0.260 119.097 119.300 0.095 0.000 2.493 323 C HA 0.885 5.343 4.460 -0.003 0.000 0.326 323 C C 1.781 176.866 174.990 0.158 0.000 1.200 323 C CA 0.532 59.620 59.018 0.116 0.000 1.739 323 C CB 1.349 29.162 27.740 0.121 0.000 2.300 323 C HN 0.976 nan 8.230 nan 0.000 0.500 324 T N -0.823 113.797 114.554 0.111 0.000 3.129 324 T HA 0.494 4.843 4.350 -0.003 0.000 0.251 324 T C 0.413 175.153 174.700 0.066 0.000 1.117 324 T CA 0.638 62.788 62.100 0.084 0.000 1.034 324 T CB -0.228 68.670 68.868 0.050 0.000 0.968 324 T HN 2.089 nan 8.240 nan 0.000 0.526 325 A N 0.829 123.711 122.820 0.103 0.000 2.583 325 A HA 0.616 4.934 4.320 -0.003 0.000 0.298 325 A C -1.400 176.276 177.584 0.154 0.000 1.055 325 A CA -1.320 50.735 52.037 0.030 0.000 0.714 325 A CB 0.551 19.544 19.000 -0.011 0.000 1.277 325 A HN 0.648 nan 8.150 nan 0.000 0.406 326 F N -0.387 119.579 119.950 0.026 0.000 2.662 326 F HA 0.925 5.450 4.527 -0.003 0.000 0.312 326 F C -0.014 175.803 175.800 0.028 0.000 1.113 326 F CA -0.816 57.199 58.000 0.026 0.000 0.951 326 F CB 1.331 40.351 39.000 0.032 0.000 1.344 326 F HN 1.050 nan 8.300 nan 0.000 0.462 327 A N 2.130 125.085 122.820 0.226 0.000 2.303 327 A HA 0.737 5.056 4.320 -0.003 0.000 0.317 327 A C -1.256 176.452 177.584 0.207 0.000 1.149 327 A CA -0.600 51.514 52.037 0.128 0.000 0.822 327 A CB 0.803 19.863 19.000 0.100 0.000 1.131 327 A HN 0.662 nan 8.150 nan 0.000 0.493 328 L N 1.839 123.145 121.223 0.139 0.000 2.307 328 L HA 0.564 4.902 4.340 -0.003 0.000 0.282 328 L C 0.129 177.089 176.870 0.150 0.000 1.051 328 L CA 0.279 55.218 54.840 0.166 0.000 0.804 328 L CB 1.057 43.206 42.059 0.150 0.000 1.197 328 L HN 0.829 nan 8.230 nan 0.000 0.431 329 M N 3.950 123.646 119.600 0.161 0.000 2.326 329 M HA 0.420 4.898 4.480 -0.003 0.000 0.306 329 M C -2.049 174.384 176.300 0.221 0.000 1.054 329 M CA -0.675 54.717 55.300 0.153 0.000 0.922 329 M CB 1.809 34.473 32.600 0.106 0.000 1.632 329 M HN 0.524 nan 8.290 nan 0.000 0.436 330 Y N 3.146 123.484 120.300 0.064 0.000 2.421 330 Y HA 0.319 4.867 4.550 -0.003 0.000 0.339 330 Y C -0.510 175.423 175.900 0.056 0.000 0.996 330 Y CA -0.489 57.653 58.100 0.070 0.000 1.046 330 Y CB 1.443 39.953 38.460 0.084 0.000 1.226 330 Y HN 0.880 nan 8.280 nan 0.000 0.445 331 E N 4.324 124.196 120.200 -0.546 0.000 2.228 331 E HA -0.267 4.082 4.350 -0.003 0.000 0.213 331 E C 1.083 177.591 176.600 -0.154 0.000 1.282 331 E CA 0.994 57.148 56.400 -0.410 0.000 0.707 331 E CB -1.230 28.162 29.700 -0.513 0.000 1.150 331 E HN 1.256 nan 8.360 nan 0.000 0.362 332 G N 0.112 108.863 108.800 -0.081 0.000 2.228 332 G HA2 -0.412 3.546 3.960 -0.003 0.000 0.270 332 G HA3 -0.412 3.546 3.960 -0.003 0.000 0.270 332 G C 0.364 175.264 174.900 0.000 0.000 0.976 332 G CA 1.044 46.128 45.100 -0.027 0.000 0.636 332 G HN 0.354 nan 8.290 nan 0.000 0.542 333 R N -0.145 120.362 120.500 0.011 0.000 2.407 333 R HA 0.587 4.925 4.340 -0.003 0.000 0.303 333 R C 0.409 176.750 176.300 0.069 0.000 0.981 333 R CA -0.782 55.341 56.100 0.038 0.000 0.905 333 R CB 0.789 31.114 30.300 0.041 0.000 1.099 333 R HN 0.191 nan 8.270 nan 0.000 0.459 334 R N 2.031 122.566 120.500 0.058 0.000 2.248 334 R HA 0.020 4.358 4.340 -0.003 0.000 0.337 334 R C 1.141 177.482 176.300 0.069 0.000 1.085 334 R CA -0.133 56.008 56.100 0.067 0.000 0.934 334 R CB 0.549 30.878 30.300 0.049 0.000 1.034 334 R HN 0.538 nan 8.270 nan 0.000 0.465 335 V N -0.041 119.928 119.914 0.091 0.000 3.307 335 V HA 0.460 4.578 4.120 -0.003 0.000 0.253 335 V C 0.580 176.720 176.094 0.076 0.000 1.149 335 V CA 0.711 63.063 62.300 0.087 0.000 1.112 335 V CB 0.134 32.023 31.823 0.112 0.000 0.777 335 V HN 0.591 nan 8.190 nan 0.000 0.464 336 A N -0.285 122.577 122.820 0.070 0.000 2.601 336 A HA 0.805 5.123 4.320 -0.003 0.000 0.291 336 A C -1.355 176.238 177.584 0.014 0.000 1.075 336 A CA -0.654 51.410 52.037 0.046 0.000 0.671 336 A CB 1.265 20.299 19.000 0.058 0.000 1.277 336 A HN 0.253 nan 8.150 nan 0.000 0.417 337 I N 0.918 121.475 120.570 -0.022 0.000 2.378 337 I HA 0.389 4.557 4.170 -0.003 0.000 0.291 337 I C -0.946 175.083 176.117 -0.146 0.000 0.992 337 I CA -0.681 60.571 61.300 -0.080 0.000 1.154 337 I CB 1.711 39.676 38.000 -0.058 0.000 1.315 337 I HN 0.515 nan 8.210 nan 0.000 0.448 338 L N 7.782 128.812 121.223 -0.320 0.000 2.255 338 L HA 0.446 4.784 4.340 -0.003 0.000 0.289 338 L C -0.092 176.532 176.870 -0.410 0.000 1.046 338 L CA 0.047 54.644 54.840 -0.405 0.000 0.816 338 L CB 0.159 41.830 42.059 -0.648 0.000 1.197 338 L HN 0.487 nan 8.230 nan 0.000 0.427 339 R N 3.911 124.287 120.500 -0.207 0.000 2.536 339 R HA 0.354 4.692 4.340 -0.003 0.000 0.279 339 R C -0.111 176.139 176.300 -0.083 0.000 1.001 339 R CA -0.758 55.267 56.100 -0.124 0.000 1.027 339 R CB 0.678 30.936 30.300 -0.070 0.000 1.096 339 R HN 0.731 nan 8.270 nan 0.000 0.502 340 N N 0.823 119.504 118.700 -0.031 0.000 2.667 340 N HA -0.143 4.595 4.740 -0.003 0.000 0.263 340 N C -2.515 172.996 175.510 0.002 0.000 1.038 340 N CA -0.165 52.887 53.050 0.004 0.000 0.749 340 N CB -0.727 37.761 38.487 0.001 0.000 0.892 340 N HN 0.389 nan 8.380 nan 0.000 0.546 341 P HA 0.063 nan 4.420 nan 0.000 0.275 341 P C -0.597 176.692 177.300 -0.019 0.000 1.228 341 P CA 0.228 63.307 63.100 -0.036 0.000 0.786 341 P CB 0.857 32.578 31.700 0.034 0.000 0.927 342 E N 1.750 121.909 120.200 -0.069 0.000 2.222 342 E HA 0.526 4.874 4.350 -0.003 0.000 0.267 342 E C -1.485 175.123 176.600 0.013 0.000 0.884 342 E CA -0.828 55.607 56.400 0.059 0.000 0.764 342 E CB 1.011 30.782 29.700 0.119 0.000 1.169 342 E HN 0.143 nan 8.360 nan 0.000 0.413 343 F N 3.116 123.197 119.950 0.219 0.000 2.415 343 F HA 0.502 5.028 4.527 -0.003 0.000 0.348 343 F C -0.385 175.685 175.800 0.449 0.000 1.119 343 F CA -0.661 57.462 58.000 0.205 0.000 1.069 343 F CB 0.862 39.833 39.000 -0.048 0.000 1.124 343 F HN 0.483 nan 8.300 nan 0.000 0.472 344 F N -1.182 119.032 119.950 0.440 0.000 2.643 344 F HA 0.619 5.144 4.527 -0.003 0.000 0.314 344 F C -0.777 175.192 175.800 0.282 0.000 1.096 344 F CA -1.772 56.453 58.000 0.375 0.000 0.953 344 F CB 0.823 39.916 39.000 0.154 0.000 1.345 344 F HN 0.311 nan 8.300 nan 0.000 0.468 345 E N 0.903 121.190 120.200 0.144 0.000 2.376 345 E HA 0.013 4.362 4.350 -0.003 0.000 0.266 345 E C 0.445 176.969 176.600 -0.127 0.000 1.009 345 E CA 0.275 56.515 56.400 -0.267 0.000 0.902 345 E CB 0.610 30.186 29.700 -0.207 0.000 0.972 345 E HN 0.885 nan 8.360 nan 0.000 0.439 346 H N 4.603 123.463 119.070 -0.351 0.000 2.326 346 H HA -0.005 4.549 4.556 -0.003 0.000 0.301 346 H C -0.014 175.293 175.328 -0.035 0.000 1.081 346 H CA 0.631 56.540 56.048 -0.232 0.000 1.334 346 H CB 0.297 29.922 29.762 -0.228 0.000 1.385 346 H HN 0.452 nan 8.280 nan 0.000 0.504 347 R N 0.615 121.123 120.500 0.014 0.000 3.059 347 R HA -0.196 4.142 4.340 -0.003 0.000 0.251 347 R C 0.614 176.894 176.300 -0.034 0.000 0.886 347 R CA 0.548 56.642 56.100 -0.010 0.000 0.634 347 R CB -0.809 29.534 30.300 0.071 0.000 1.282 347 R HN 0.533 nan 8.270 nan 0.000 0.487 348 K N 1.164 121.428 120.400 -0.227 0.000 2.032 348 K HA -0.238 4.080 4.320 -0.003 0.000 0.209 348 K C 1.900 178.437 176.600 -0.104 0.000 1.048 348 K CA 1.772 57.878 56.287 -0.302 0.000 0.927 348 K CB -0.065 32.185 32.500 -0.417 0.000 0.712 348 K HN 0.517 nan 8.250 nan 0.000 0.441 349 E N 1.322 121.472 120.200 -0.083 0.000 2.049 349 E HA -0.296 4.052 4.350 -0.003 0.000 0.198 349 E C 2.125 178.721 176.600 -0.006 0.000 1.007 349 E CA 1.559 57.934 56.400 -0.040 0.000 0.809 349 E CB 0.047 29.724 29.700 -0.039 0.000 0.749 349 E HN 0.330 nan 8.360 nan 0.000 0.450 350 E N 0.464 120.663 120.200 -0.002 0.000 2.051 350 E HA -0.243 4.105 4.350 -0.003 0.000 0.192 350 E C 2.388 178.990 176.600 0.004 0.000 0.991 350 E CA 0.946 57.346 56.400 -0.001 0.000 0.799 350 E CB -0.145 29.555 29.700 0.001 0.000 0.748 350 E HN 0.146 nan 8.360 nan 0.000 0.449 351 R N 0.251 120.783 120.500 0.053 0.000 2.094 351 R HA -0.197 4.141 4.340 -0.003 0.000 0.239 351 R C 2.350 178.747 176.300 0.162 0.000 1.137 351 R CA 2.080 58.239 56.100 0.097 0.000 0.943 351 R CB -0.718 29.753 30.300 0.285 0.000 0.850 351 R HN 0.342 nan 8.270 nan 0.000 0.433 352 C N 0.186 119.613 119.300 0.210 0.000 2.425 352 C HA 0.005 4.463 4.460 -0.003 0.000 0.277 352 C C 2.955 178.112 174.990 0.278 0.000 1.280 352 C CA 0.708 59.931 59.018 0.342 0.000 1.744 352 C CB -0.996 26.804 27.740 0.100 0.000 1.989 352 C HN 0.719 nan 8.230 nan 0.000 0.491 353 A N 0.498 123.392 122.820 0.124 0.000 1.898 353 A HA -0.145 4.174 4.320 -0.003 0.000 0.216 353 A C 2.273 179.896 177.584 0.065 0.000 1.181 353 A CA 1.243 53.332 52.037 0.088 0.000 0.620 353 A CB -0.435 18.586 19.000 0.036 0.000 0.819 353 A HN 0.656 nan 8.150 nan 0.000 0.442 354 R N -1.059 119.439 120.500 -0.003 0.000 2.093 354 R HA -0.071 4.267 4.340 -0.003 0.000 0.224 354 R C 2.501 178.734 176.300 -0.111 0.000 1.101 354 R CA 1.339 57.382 56.100 -0.094 0.000 0.979 354 R CB -0.259 29.908 30.300 -0.222 0.000 0.877 354 R HN 0.767 nan 8.270 nan 0.000 0.441 355 Q N -0.199 119.538 119.800 -0.104 0.000 2.049 355 Q HA -0.127 4.211 4.340 -0.003 0.000 0.198 355 Q C 1.310 177.108 176.000 -0.336 0.000 0.971 355 Q CA 1.186 56.798 55.803 -0.318 0.000 0.833 355 Q CB 0.234 28.657 28.738 -0.525 0.000 0.896 355 Q HN 0.417 nan 8.270 nan 0.000 0.434 356 W N -0.951 120.345 121.300 -0.005 0.000 3.013 356 W HA 0.294 4.953 4.660 -0.003 0.000 0.280 356 W C 0.820 177.459 176.519 0.200 0.000 1.249 356 W CA 0.688 58.083 57.345 0.084 0.000 1.577 356 W CB 0.669 30.111 29.460 -0.031 0.000 1.057 356 W HN 0.473 nan 8.180 nan 0.000 0.613 357 G N 1.807 110.785 108.800 0.296 0.000 2.147 357 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.244 357 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.244 357 G C 0.012 175.026 174.900 0.189 0.000 1.005 357 G CA 0.980 46.220 45.100 0.234 0.000 0.713 357 G HN 0.223 nan 8.290 nan 0.000 0.515 358 T N -2.108 112.554 114.554 0.181 0.000 2.774 358 T HA 0.571 4.919 4.350 -0.003 0.000 0.325 358 T C 0.421 175.159 174.700 0.063 0.000 1.753 358 T CA 1.006 63.172 62.100 0.111 0.000 1.024 358 T CB 0.713 69.643 68.868 0.103 0.000 1.628 358 T HN 1.259 nan 8.240 nan 0.000 0.497 359 T N -0.403 114.163 114.554 0.019 0.000 3.339 359 T HA 0.261 4.609 4.350 -0.003 0.000 0.292 359 T C 0.851 175.517 174.700 -0.057 0.000 1.012 359 T CA -0.241 61.841 62.100 -0.031 0.000 0.937 359 T CB -0.885 67.972 68.868 -0.018 0.000 1.164 359 T HN 0.736 nan 8.240 nan 0.000 0.509 360 C N 3.167 122.436 119.300 -0.052 0.000 2.616 360 C HA 0.509 4.967 4.460 -0.003 0.000 0.402 360 C C 1.864 176.803 174.990 -0.086 0.000 1.436 360 C CA 0.754 59.735 59.018 -0.062 0.000 1.521 360 C CB -1.495 26.179 27.740 -0.110 0.000 2.413 360 C HN 0.801 nan 8.230 nan 0.000 0.617 361 K N 3.725 124.082 120.400 -0.072 0.000 2.551 361 K HA 0.013 4.332 4.320 -0.003 0.000 0.192 361 K C 1.085 177.649 176.600 -0.060 0.000 1.027 361 K CA 1.420 57.661 56.287 -0.077 0.000 1.059 361 K CB -0.901 31.559 32.500 -0.068 0.000 0.831 361 K HN 0.931 nan 8.250 nan 0.000 0.508 362 N N -0.176 118.487 118.700 -0.062 0.000 2.299 362 N HA -0.014 4.724 4.740 -0.003 0.000 0.187 362 N C 0.212 175.678 175.510 -0.073 0.000 1.099 362 N CA -0.344 52.667 53.050 -0.066 0.000 0.867 362 N CB 0.149 38.590 38.487 -0.076 0.000 0.974 362 N HN 0.539 nan 8.380 nan 0.000 0.477 363 H N 2.444 121.414 119.070 -0.166 0.000 2.929 363 H HA 0.024 4.578 4.556 -0.003 0.000 0.317 363 H C -1.550 173.731 175.328 -0.078 0.000 1.031 363 H CA -1.164 54.794 56.048 -0.150 0.000 1.466 363 H CB 1.246 30.865 29.762 -0.238 0.000 1.482 363 H HN 0.118 nan 8.280 nan 0.000 0.561 364 P HA -0.220 nan 4.420 nan 0.000 0.216 364 P C 1.254 178.697 177.300 0.237 0.000 1.153 364 P CA 1.402 64.563 63.100 0.101 0.000 0.858 364 P CB -0.041 31.743 31.700 0.140 0.000 0.789 365 Y N 0.150 120.624 120.300 0.290 0.000 2.206 365 Y HA -0.017 4.531 4.550 -0.003 0.000 0.292 365 Y C 2.548 178.384 175.900 -0.108 0.000 1.123 365 Y CA 1.014 59.178 58.100 0.106 0.000 1.142 365 Y CB -0.665 38.066 38.460 0.453 0.000 1.006 365 Y HN -0.284 nan 8.280 nan 0.000 0.518 366 I N 0.416 120.934 120.570 -0.087 0.000 2.194 366 I HA -0.396 3.772 4.170 -0.003 0.000 0.246 366 I C 2.476 178.471 176.117 -0.202 0.000 1.093 366 I CA 1.820 62.880 61.300 -0.400 0.000 1.355 366 I CB -0.492 37.150 38.000 -0.597 0.000 1.046 366 I HN 0.186 nan 8.210 nan 0.000 0.413 367 K N 1.018 121.348 120.400 -0.116 0.000 2.059 367 K HA -0.243 4.075 4.320 -0.003 0.000 0.212 367 K C 2.217 178.734 176.600 -0.138 0.000 1.050 367 K CA 1.860 58.087 56.287 -0.100 0.000 0.927 367 K CB -0.088 32.381 32.500 -0.052 0.000 0.714 367 K HN 0.240 nan 8.250 nan 0.000 0.447 368 M N 0.010 119.478 119.600 -0.221 0.000 2.132 368 M HA -0.159 4.319 4.480 -0.003 0.000 0.263 368 M C 2.150 178.321 176.300 -0.215 0.000 1.065 368 M CA 1.213 56.345 55.300 -0.281 0.000 1.122 368 M CB -0.102 32.172 32.600 -0.543 0.000 1.365 368 M HN 0.007 nan 8.290 nan 0.000 0.411 369 V N 0.401 120.195 119.914 -0.200 0.000 2.332 369 V HA -0.282 3.836 4.120 -0.003 0.000 0.248 369 V C 2.485 178.529 176.094 -0.083 0.000 1.055 369 V CA 1.443 63.705 62.300 -0.064 0.000 1.038 369 V CB -0.581 31.254 31.823 0.020 0.000 0.651 369 V HN 0.484 nan 8.190 nan 0.000 0.450 370 M N -0.604 118.925 119.600 -0.119 0.000 2.374 370 M HA -0.084 4.394 4.480 -0.003 0.000 0.264 370 M C 1.970 178.218 176.300 -0.086 0.000 1.067 370 M CA 1.259 56.489 55.300 -0.116 0.000 1.103 370 M CB -1.088 31.446 32.600 -0.110 0.000 1.402 370 M HN 0.466 nan 8.290 nan 0.000 0.444 371 E N -0.376 119.778 120.200 -0.077 0.000 2.481 371 E HA -0.017 4.331 4.350 -0.003 0.000 0.195 371 E C 0.537 177.116 176.600 -0.035 0.000 1.047 371 E CA 0.041 56.409 56.400 -0.054 0.000 0.867 371 E CB 0.249 29.915 29.700 -0.057 0.000 0.858 371 E HN 0.593 nan 8.360 nan 0.000 0.513 372 Q N 0.119 119.903 119.800 -0.027 0.000 2.316 372 Q HA 0.313 4.651 4.340 -0.003 0.000 0.215 372 Q C 0.558 176.581 176.000 0.039 0.000 1.020 372 Q CA -0.480 55.332 55.803 0.015 0.000 0.970 372 Q CB 0.793 29.564 28.738 0.055 0.000 1.187 372 Q HN 0.125 nan 8.270 nan 0.000 0.546 373 G N 0.005 108.847 108.800 0.071 0.000 2.684 373 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.255 373 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.255 373 G C -0.229 174.741 174.900 0.116 0.000 1.219 373 G CA -0.297 44.861 45.100 0.096 0.000 0.901 373 G HN 0.616 nan 8.290 nan 0.000 0.548 374 D N -0.827 119.605 120.400 0.053 0.000 2.349 374 D HA 0.095 4.733 4.640 -0.003 0.000 0.214 374 D C -0.284 175.793 176.300 -0.373 0.000 1.063 374 D CA 0.236 54.146 54.000 -0.149 0.000 0.847 374 D CB 0.367 41.011 40.800 -0.260 0.000 0.933 374 D HN 0.334 nan 8.370 nan 0.000 0.513 375 W N 0.659 121.974 121.300 0.025 0.000 2.706 375 W HA 0.535 5.193 4.660 -0.003 0.000 0.346 375 W C -0.163 176.197 176.519 -0.265 0.000 1.071 375 W CA -0.685 56.623 57.345 -0.062 0.000 1.206 375 W CB 1.361 30.844 29.460 0.039 0.000 1.413 375 W HN -0.373 nan 8.180 nan 0.000 0.542 376 L N 3.296 124.344 121.223 -0.291 0.000 2.354 376 L HA 0.632 4.970 4.340 -0.003 0.000 0.269 376 L C -0.558 175.922 176.870 -0.650 0.000 1.005 376 L CA -1.127 53.270 54.840 -0.738 0.000 0.819 376 L CB 1.683 42.848 42.059 -1.490 0.000 1.311 376 L HN 0.244 nan 8.230 nan 0.000 0.423 377 I N 1.273 121.551 120.570 -0.488 0.000 2.418 377 I HA 0.506 4.674 4.170 -0.003 0.000 0.287 377 I C 0.373 176.409 176.117 -0.135 0.000 1.008 377 I CA -0.407 60.659 61.300 -0.389 0.000 1.104 377 I CB 1.810 39.582 38.000 -0.379 0.000 1.264 377 I HN 0.611 nan 8.210 nan 0.000 0.438 378 G N 3.270 112.113 108.800 0.073 0.000 2.491 378 G HA2 0.876 4.834 3.960 -0.003 0.000 0.327 378 G HA3 0.876 4.834 3.960 -0.003 0.000 0.327 378 G C -0.384 174.539 174.900 0.038 0.000 1.189 378 G CA -0.635 44.557 45.100 0.152 0.000 0.956 378 G HN 0.957 nan 8.290 nan 0.000 0.491 379 G N -0.835 107.992 108.800 0.045 0.000 2.320 379 G HA2 0.357 4.315 3.960 -0.003 0.000 0.297 379 G HA3 0.357 4.315 3.960 -0.003 0.000 0.297 379 G C -1.852 173.039 174.900 -0.015 0.000 1.344 379 G CA -0.858 44.236 45.100 -0.010 0.000 0.851 379 G HN 0.524 nan 8.290 nan 0.000 0.567 380 D N 0.481 120.856 120.400 -0.042 0.000 2.295 380 D HA 0.419 5.057 4.640 -0.003 0.000 0.248 380 D C -0.360 175.902 176.300 -0.063 0.000 1.154 380 D CA 0.007 53.979 54.000 -0.047 0.000 0.857 380 D CB 2.380 43.155 40.800 -0.041 0.000 1.117 380 D HN 0.278 nan 8.370 nan 0.000 0.468 381 L N 2.370 123.553 121.223 -0.068 0.000 2.295 381 L HA 0.220 4.558 4.340 -0.003 0.000 0.285 381 L C -0.529 176.298 176.870 -0.071 0.000 1.035 381 L CA -0.221 54.575 54.840 -0.074 0.000 0.806 381 L CB 1.189 43.180 42.059 -0.112 0.000 1.214 381 L HN 0.190 nan 8.230 nan 0.000 0.426 382 Q N 4.788 124.557 119.800 -0.053 0.000 2.363 382 Q HA 0.446 4.784 4.340 -0.003 0.000 0.265 382 Q C -1.275 174.722 176.000 -0.006 0.000 1.032 382 Q CA -0.736 55.050 55.803 -0.029 0.000 0.746 382 Q CB 2.304 31.030 28.738 -0.020 0.000 1.237 382 Q HN 0.449 nan 8.270 nan 0.000 0.475 383 V N 4.531 124.446 119.914 0.002 0.000 2.465 383 V HA 0.205 4.323 4.120 -0.003 0.000 0.279 383 V C 0.964 177.162 176.094 0.173 0.000 1.045 383 V CA -0.059 62.274 62.300 0.055 0.000 0.938 383 V CB 0.942 32.724 31.823 -0.069 0.000 0.986 383 V HN 0.742 nan 8.190 nan 0.000 0.467 384 L N 2.033 123.334 121.223 0.129 0.000 2.040 384 L HA 0.263 4.601 4.340 -0.003 0.000 0.208 384 L C 0.540 177.458 176.870 0.081 0.000 1.186 384 L CA 0.180 55.076 54.840 0.092 0.000 1.017 384 L CB -0.182 41.908 42.059 0.051 0.000 1.011 384 L HN 0.501 nan 8.230 nan 0.000 0.561 385 D N 0.604 121.031 120.400 0.044 0.000 2.424 385 D HA 0.119 4.757 4.640 -0.003 0.000 0.244 385 D C -0.087 176.168 176.300 -0.074 0.000 1.134 385 D CA 0.004 53.996 54.000 -0.013 0.000 0.881 385 D CB 0.564 41.369 40.800 0.008 0.000 1.191 385 D HN -0.026 nan 8.370 nan 0.000 0.445 386 R N 0.659 120.983 120.500 -0.293 0.000 2.640 386 R HA 0.147 4.485 4.340 -0.003 0.000 0.270 386 R C -0.492 175.483 176.300 -0.542 0.000 1.024 386 R CA -0.213 55.530 56.100 -0.594 0.000 1.085 386 R CB 0.192 30.020 30.300 -0.787 0.000 0.963 386 R HN 0.141 nan 8.270 nan 0.000 0.426 387 V N 5.243 124.916 119.914 -0.402 0.000 2.470 387 V HA 0.185 4.303 4.120 -0.003 0.000 0.276 387 V C -0.418 175.215 176.094 -0.769 0.000 1.040 387 V CA 0.150 62.170 62.300 -0.467 0.000 1.008 387 V CB -0.332 31.349 31.823 -0.237 0.000 0.990 387 V HN 0.538 nan 8.190 nan 0.000 0.477 388 Y N 2.166 122.269 120.300 -0.329 0.000 2.512 388 Y HA 0.375 4.923 4.550 -0.003 0.000 0.348 388 Y C -0.038 175.630 175.900 -0.386 0.000 0.990 388 Y CA -0.797 57.162 58.100 -0.234 0.000 1.033 388 Y CB 1.754 40.166 38.460 -0.080 0.000 1.259 388 Y HN 0.594 nan 8.280 nan 0.000 0.461 389 W N 0.194 121.635 121.300 0.235 0.000 3.013 389 W HA 0.179 4.837 4.660 -0.002 0.000 0.280 389 W C -0.039 176.559 176.519 0.131 0.000 1.249 389 W CA -0.124 57.316 57.345 0.159 0.000 1.577 389 W CB 0.445 29.974 29.460 0.115 0.000 1.057 389 W HN 0.526 nan 8.180 nan 0.000 0.613 390 N N 1.949 120.822 118.700 0.287 0.000 2.756 390 N HA -0.166 4.572 4.740 -0.003 0.000 0.248 390 N C -0.352 175.250 175.510 0.153 0.000 1.062 390 N CA 1.553 54.702 53.050 0.164 0.000 0.696 390 N CB -1.692 36.866 38.487 0.119 0.000 0.946 390 N HN 0.461 nan 8.380 nan 0.000 0.548 391 D N -2.042 118.459 120.400 0.168 0.000 2.540 391 D HA 0.291 4.929 4.640 -0.003 0.000 0.229 391 D C 1.196 177.542 176.300 0.076 0.000 1.250 391 D CA 0.510 54.581 54.000 0.118 0.000 0.817 391 D CB -0.087 40.792 40.800 0.132 0.000 1.060 391 D HN 0.385 nan 8.370 nan 0.000 0.508 392 G N 0.676 109.525 108.800 0.082 0.000 2.157 392 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.248 392 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.248 392 G C 0.596 175.563 174.900 0.112 0.000 0.979 392 G CA 0.478 45.617 45.100 0.065 0.000 0.650 392 G HN 0.418 nan 8.290 nan 0.000 0.529 393 L N -0.205 121.112 121.223 0.157 0.000 3.086 393 L HA 0.266 4.604 4.340 -0.003 0.000 0.274 393 L C 1.579 178.618 176.870 0.281 0.000 1.184 393 L CA -0.042 54.951 54.840 0.256 0.000 1.002 393 L CB 0.242 42.407 42.059 0.176 0.000 1.383 393 L HN -0.050 nan 8.230 nan 0.000 0.582 394 D N 1.354 121.887 120.400 0.222 0.000 2.228 394 D HA -0.213 4.425 4.640 -0.003 0.000 0.203 394 D C 2.187 178.583 176.300 0.160 0.000 0.988 394 D CA 1.250 55.395 54.000 0.242 0.000 0.864 394 D CB 0.099 41.039 40.800 0.234 0.000 0.928 394 D HN 0.476 nan 8.370 nan 0.000 0.469 395 Q N 0.069 119.886 119.800 0.028 0.000 2.364 395 Q HA -0.193 4.145 4.340 -0.003 0.000 0.209 395 Q C 1.153 177.025 176.000 -0.213 0.000 0.977 395 Q CA 1.147 56.863 55.803 -0.144 0.000 0.885 395 Q CB -0.679 27.881 28.738 -0.298 0.000 0.941 395 Q HN 0.475 nan 8.270 nan 0.000 0.464 396 Y N 0.651 121.012 120.300 0.101 0.000 2.462 396 Y HA 0.286 4.835 4.550 -0.003 0.000 0.261 396 Y C 0.807 176.806 175.900 0.165 0.000 1.146 396 Y CA -0.328 57.840 58.100 0.113 0.000 1.283 396 Y CB 0.603 39.121 38.460 0.097 0.000 1.090 396 Y HN -0.054 nan 8.280 nan 0.000 0.526 397 R N 1.439 122.124 120.500 0.309 0.000 3.701 397 R HA 0.197 4.535 4.340 -0.003 0.000 0.210 397 R C -1.120 175.364 176.300 0.307 0.000 1.598 397 R CA -0.273 56.020 56.100 0.321 0.000 1.427 397 R CB -0.351 30.144 30.300 0.324 0.000 1.339 397 R HN 0.056 nan 8.270 nan 0.000 0.720 398 L N 1.099 122.506 121.223 0.306 0.000 2.371 398 L HA 0.129 4.467 4.340 -0.003 0.000 0.272 398 L C 1.275 178.327 176.870 0.303 0.000 1.124 398 L CA 0.201 55.176 54.840 0.224 0.000 0.816 398 L CB 1.117 43.249 42.059 0.121 0.000 1.129 398 L HN 0.393 nan 8.230 nan 0.000 0.448 399 T N 0.065 114.709 114.554 0.150 0.000 2.813 399 T HA 0.234 4.583 4.350 -0.003 0.000 0.297 399 T C -1.840 172.733 174.700 -0.212 0.000 1.036 399 T CA -1.404 60.697 62.100 0.000 0.000 1.044 399 T CB 0.604 69.449 68.868 -0.037 0.000 0.993 399 T HN 0.440 nan 8.240 nan 0.000 0.535 400 P HA -0.077 nan 4.420 nan 0.000 0.216 400 P C 1.576 178.729 177.300 -0.245 0.000 1.150 400 P CA 1.197 63.985 63.100 -0.520 0.000 0.843 400 P CB -0.281 31.006 31.700 -0.688 0.000 0.787 401 T N -0.651 113.784 114.554 -0.199 0.000 2.777 401 T HA -0.124 4.224 4.350 -0.003 0.000 0.266 401 T C 1.637 176.269 174.700 -0.113 0.000 1.040 401 T CA 1.245 63.273 62.100 -0.120 0.000 1.141 401 T CB -0.668 68.150 68.868 -0.083 0.000 0.868 401 T HN 0.299 nan 8.240 nan 0.000 0.444 402 E N 0.796 120.933 120.200 -0.106 0.000 2.085 402 E HA -0.077 4.271 4.350 -0.003 0.000 0.194 402 E C 2.170 178.650 176.600 -0.201 0.000 0.994 402 E CA 0.888 57.224 56.400 -0.106 0.000 0.801 402 E CB -0.320 29.350 29.700 -0.051 0.000 0.743 402 E HN 0.387 nan 8.360 nan 0.000 0.453 403 L N 0.920 121.992 121.223 -0.251 0.000 2.046 403 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 403 L C 2.384 178.790 176.870 -0.773 0.000 1.077 403 L CA 1.206 55.728 54.840 -0.528 0.000 0.747 403 L CB -0.282 41.576 42.059 -0.335 0.000 0.896 403 L HN 0.043 nan 8.230 nan 0.000 0.432 404 K N -0.520 119.704 120.400 -0.293 0.000 2.057 404 K HA -0.237 4.081 4.320 -0.003 0.000 0.207 404 K C 2.145 178.690 176.600 -0.091 0.000 1.049 404 K CA 1.270 57.514 56.287 -0.070 0.000 0.931 404 K CB -0.165 32.339 32.500 0.007 0.000 0.714 404 K HN 0.140 nan 8.250 nan 0.000 0.440 405 Q N 1.720 121.444 119.800 -0.127 0.000 2.096 405 Q HA -0.150 4.188 4.340 -0.003 0.000 0.204 405 Q C 1.997 177.928 176.000 -0.114 0.000 0.982 405 Q CA 1.636 57.386 55.803 -0.089 0.000 0.850 405 Q CB -0.039 28.652 28.738 -0.079 0.000 0.901 405 Q HN -0.019 nan 8.270 nan 0.000 0.422 406 K N -0.410 119.844 120.400 -0.243 0.000 2.032 406 K HA -0.118 4.200 4.320 -0.003 0.000 0.209 406 K C 1.857 178.385 176.600 -0.119 0.000 1.048 406 K CA 1.331 57.473 56.287 -0.242 0.000 0.927 406 K CB -0.432 31.828 32.500 -0.400 0.000 0.712 406 K HN 0.253 nan 8.250 nan 0.000 0.441 407 F N 1.343 121.291 119.950 -0.003 0.000 2.186 407 F HA -0.143 4.382 4.527 -0.003 0.000 0.299 407 F C 2.778 178.585 175.800 0.011 0.000 1.090 407 F CA 1.607 59.609 58.000 0.002 0.000 1.307 407 F CB -1.365 37.635 39.000 -0.001 0.000 1.019 407 F HN 0.101 nan 8.300 nan 0.000 0.489 408 K N 0.406 120.908 120.400 0.171 0.000 2.026 408 K HA -0.177 4.141 4.320 -0.003 0.000 0.208 408 K C 1.748 178.391 176.600 0.072 0.000 1.048 408 K CA 2.057 58.404 56.287 0.101 0.000 0.929 408 K CB -1.399 31.138 32.500 0.062 0.000 0.713 408 K HN 0.240 nan 8.250 nan 0.000 0.439 409 D N 0.085 120.513 120.400 0.046 0.000 2.149 409 D HA -0.090 4.548 4.640 -0.003 0.000 0.198 409 D C 1.799 178.129 176.300 0.050 0.000 0.990 409 D CA 1.358 55.378 54.000 0.033 0.000 0.839 409 D CB -0.132 40.672 40.800 0.007 0.000 0.948 409 D HN 0.539 nan 8.370 nan 0.000 0.460 410 M N -0.670 118.976 119.600 0.077 0.000 2.595 410 M HA 0.012 4.490 4.480 -0.003 0.000 0.248 410 M C -0.052 176.301 176.300 0.087 0.000 1.119 410 M CA 0.141 55.493 55.300 0.087 0.000 1.079 410 M CB -0.015 32.659 32.600 0.124 0.000 1.472 410 M HN -0.141 nan 8.290 nan 0.000 0.501 411 N N 0.059 118.811 118.700 0.087 0.000 2.741 411 N HA -0.127 4.611 4.740 -0.003 0.000 0.250 411 N C -0.271 175.291 175.510 0.087 0.000 1.115 411 N CA 0.603 53.700 53.050 0.079 0.000 0.724 411 N CB -0.848 37.677 38.487 0.063 0.000 1.090 411 N HN 0.514 nan 8.380 nan 0.000 0.558 412 A N 0.649 123.530 122.820 0.103 0.000 2.540 412 A HA 0.181 4.500 4.320 -0.003 0.000 0.239 412 A C 1.175 178.804 177.584 0.074 0.000 1.061 412 A CA 0.780 52.864 52.037 0.078 0.000 0.758 412 A CB 0.217 19.246 19.000 0.049 0.000 0.991 412 A HN 0.411 nan 8.150 nan 0.000 0.502 413 D N 0.032 120.481 120.400 0.082 0.000 2.398 413 D HA 0.441 5.079 4.640 -0.003 0.000 0.210 413 D C -0.010 176.348 176.300 0.096 0.000 1.094 413 D CA 0.684 54.763 54.000 0.131 0.000 0.839 413 D CB 0.204 41.123 40.800 0.198 0.000 0.963 413 D HN 0.864 nan 8.370 nan 0.000 0.506 414 A N -0.043 122.752 122.820 -0.041 0.000 2.530 414 A HA 0.519 4.837 4.320 -0.003 0.000 0.297 414 A C -1.603 175.935 177.584 -0.076 0.000 1.059 414 A CA -0.742 51.197 52.037 -0.164 0.000 0.782 414 A CB 1.327 19.957 19.000 -0.616 0.000 1.301 414 A HN 0.001 nan 8.150 nan 0.000 0.394 415 V N 3.251 123.108 119.914 -0.096 0.000 2.370 415 V HA 0.660 4.778 4.120 -0.003 0.000 0.283 415 V C -0.572 175.572 176.094 0.084 0.000 1.023 415 V CA -0.318 61.849 62.300 -0.221 0.000 0.857 415 V CB 0.690 32.083 31.823 -0.717 0.000 0.985 415 V HN 0.893 nan 8.190 nan 0.000 0.443 416 F N 3.003 122.909 119.950 -0.075 0.000 2.469 416 F HA 0.957 5.482 4.527 -0.003 0.000 0.332 416 F C 0.039 175.849 175.800 0.016 0.000 1.103 416 F CA -1.455 56.566 58.000 0.036 0.000 0.979 416 F CB 1.293 40.297 39.000 0.007 0.000 1.137 416 F HN 0.516 nan 8.300 nan 0.000 0.463 417 A N 3.895 126.782 122.820 0.111 0.000 2.337 417 A HA 0.760 5.078 4.320 -0.003 0.000 0.329 417 A C -1.951 175.617 177.584 -0.026 0.000 1.146 417 A CA -0.559 51.483 52.037 0.007 0.000 0.800 417 A CB 0.834 19.892 19.000 0.095 0.000 1.220 417 A HN 0.839 nan 8.150 nan 0.000 0.472 418 F N 2.059 121.892 119.950 -0.197 0.000 2.500 418 F HA 0.482 5.007 4.527 -0.004 0.000 0.349 418 F C 0.097 175.775 175.800 -0.203 0.000 1.127 418 F CA -0.515 57.344 58.000 -0.234 0.000 0.998 418 F CB 1.759 40.659 39.000 -0.167 0.000 1.237 418 F HN 0.686 nan 8.300 nan 0.000 0.439 419 Q N 7.028 126.455 119.800 -0.621 0.000 2.314 419 Q HA 0.643 4.981 4.340 -0.003 0.000 0.258 419 Q C -1.658 173.895 176.000 -0.744 0.000 0.954 419 Q CA -0.154 55.327 55.803 -0.537 0.000 0.890 419 Q CB 1.100 29.597 28.738 -0.402 0.000 1.210 419 Q HN 0.748 nan 8.270 nan 0.000 0.410 420 L N 1.291 122.236 121.223 -0.463 0.000 2.518 420 L HA 0.676 5.014 4.340 -0.003 0.000 0.257 420 L C -0.317 176.437 176.870 -0.194 0.000 0.980 420 L CA -1.013 53.609 54.840 -0.364 0.000 0.837 420 L CB 2.147 44.027 42.059 -0.299 0.000 1.410 420 L HN 0.851 nan 8.230 nan 0.000 0.410 421 R N 0.297 120.721 120.500 -0.126 0.000 2.509 421 R HA 0.430 4.768 4.340 -0.003 0.000 0.297 421 R C -0.677 175.614 176.300 -0.016 0.000 0.951 421 R CA -0.411 55.651 56.100 -0.063 0.000 1.103 421 R CB 0.254 30.534 30.300 -0.035 0.000 1.283 421 R HN 0.849 nan 8.270 nan 0.000 0.534 422 N N 0.953 119.646 118.700 -0.012 0.000 2.453 422 N HA 0.434 5.172 4.740 -0.003 0.000 0.290 422 N C -2.931 172.622 175.510 0.071 0.000 1.250 422 N CA -2.180 50.892 53.050 0.037 0.000 0.815 422 N CB 1.975 40.515 38.487 0.089 0.000 1.381 422 N HN -0.132 nan 8.380 nan 0.000 0.510 423 P HA 0.001 nan 4.420 nan 0.000 0.266 423 P C -0.867 176.513 177.300 0.132 0.000 1.195 423 P CA -0.057 63.157 63.100 0.190 0.000 0.768 423 P CB 0.533 32.337 31.700 0.174 0.000 0.838 424 V N 4.335 124.314 119.914 0.108 0.000 2.455 424 V HA 0.140 4.258 4.120 -0.003 0.000 0.273 424 V C 0.683 176.847 176.094 0.118 0.000 1.045 424 V CA 0.139 62.420 62.300 -0.031 0.000 0.976 424 V CB -0.533 31.165 31.823 -0.208 0.000 0.993 424 V HN 0.719 nan 8.190 nan 0.000 0.475 425 H N 3.578 122.808 119.070 0.265 0.000 2.748 425 H HA 0.509 5.063 4.556 -0.003 0.000 0.315 425 H C 0.482 175.648 175.328 -0.270 0.000 1.429 425 H CA -1.379 54.541 56.048 -0.213 0.000 1.444 425 H CB 0.340 29.694 29.762 -0.681 0.000 1.827 425 H HN 0.264 nan 8.280 nan 0.000 0.754 426 N N -0.714 117.893 118.700 -0.155 0.000 2.461 426 N HA 0.048 4.786 4.740 -0.003 0.000 0.188 426 N C 1.677 177.129 175.510 -0.097 0.000 1.134 426 N CA 0.809 53.783 53.050 -0.126 0.000 0.878 426 N CB -0.127 38.277 38.487 -0.138 0.000 0.972 426 N HN 0.842 nan 8.380 nan 0.000 0.456 427 G N -0.147 108.680 108.800 0.044 0.000 2.395 427 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.214 427 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.214 427 G C 1.168 175.963 174.900 -0.175 0.000 1.177 427 G CA 0.431 45.503 45.100 -0.047 0.000 0.794 427 G HN 0.406 nan 8.290 nan 0.000 0.532 428 H N 0.827 119.831 119.070 -0.109 0.000 2.352 428 H HA 0.074 4.629 4.556 -0.003 0.000 0.299 428 H C 2.899 177.918 175.328 -0.516 0.000 1.097 428 H CA 1.225 57.057 56.048 -0.360 0.000 1.311 428 H CB 0.013 29.525 29.762 -0.417 0.000 1.377 428 H HN 0.412 nan 8.280 nan 0.000 0.504 429 A N 0.913 123.589 122.820 -0.241 0.000 1.933 429 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 429 A C 2.252 179.701 177.584 -0.226 0.000 1.175 429 A CA 1.335 53.224 52.037 -0.245 0.000 0.628 429 A CB -0.630 18.272 19.000 -0.163 0.000 0.814 429 A HN 0.338 nan 8.150 nan 0.000 0.444 430 L N -0.730 120.362 121.223 -0.218 0.000 2.042 430 L HA -0.138 4.200 4.340 -0.003 0.000 0.210 430 L C 2.125 178.840 176.870 -0.259 0.000 1.076 430 L CA 1.721 56.428 54.840 -0.220 0.000 0.749 430 L CB -0.596 41.295 42.059 -0.280 0.000 0.893 430 L HN 0.258 nan 8.230 nan 0.000 0.432 431 L N -1.016 119.970 121.223 -0.394 0.000 2.017 431 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 431 L C 2.515 179.139 176.870 -0.410 0.000 1.073 431 L CA 2.112 56.519 54.840 -0.722 0.000 0.745 431 L CB -0.842 40.836 42.059 -0.634 0.000 0.894 431 L HN 0.296 nan 8.230 nan 0.000 0.432 432 M N -1.693 117.721 119.600 -0.310 0.000 2.117 432 M HA -0.244 4.234 4.480 -0.003 0.000 0.262 432 M C 2.313 178.652 176.300 0.065 0.000 1.065 432 M CA 1.605 56.866 55.300 -0.065 0.000 1.114 432 M CB -0.389 32.088 32.600 -0.206 0.000 1.361 432 M HN 0.275 nan 8.290 nan 0.000 0.408 433 Q N 0.123 119.899 119.800 -0.040 0.000 2.079 433 Q HA -0.170 4.168 4.340 -0.003 0.000 0.200 433 Q C 1.583 177.595 176.000 0.020 0.000 0.974 433 Q CA 1.185 56.977 55.803 -0.017 0.000 0.840 433 Q CB -0.082 28.616 28.738 -0.068 0.000 0.898 433 Q HN 0.422 nan 8.270 nan 0.000 0.430 434 D N -0.355 120.063 120.400 0.030 0.000 2.178 434 D HA -0.090 4.548 4.640 -0.003 0.000 0.202 434 D C 1.735 178.103 176.300 0.113 0.000 0.974 434 D CA 1.201 55.277 54.000 0.126 0.000 0.841 434 D CB -0.091 40.886 40.800 0.296 0.000 0.953 434 D HN 0.183 nan 8.370 nan 0.000 0.478 435 T N -0.873 113.730 114.554 0.081 0.000 2.777 435 T HA -0.159 4.189 4.350 -0.003 0.000 0.266 435 T C 1.714 176.095 174.700 -0.533 0.000 1.040 435 T CA 1.294 63.316 62.100 -0.131 0.000 1.141 435 T CB -0.378 68.443 68.868 -0.077 0.000 0.868 435 T HN 0.344 nan 8.240 nan 0.000 0.444 436 H N 1.488 120.181 119.070 -0.630 0.000 2.319 436 H HA -0.098 4.456 4.556 -0.003 0.000 0.299 436 H C 2.476 177.626 175.328 -0.296 0.000 1.092 436 H CA 2.505 58.214 56.048 -0.566 0.000 1.302 436 H CB -0.168 29.510 29.762 -0.140 0.000 1.373 436 H HN 0.360 nan 8.280 nan 0.000 0.497 437 K N 0.685 121.088 120.400 0.006 0.000 2.057 437 K HA -0.152 4.166 4.320 -0.003 0.000 0.207 437 K C 2.188 178.742 176.600 -0.076 0.000 1.049 437 K CA 1.672 57.963 56.287 0.008 0.000 0.931 437 K CB -0.761 31.764 32.500 0.041 0.000 0.714 437 K HN 0.634 nan 8.250 nan 0.000 0.440 438 Q N -0.231 119.498 119.800 -0.118 0.000 2.084 438 Q HA 0.000 4.338 4.340 -0.003 0.000 0.202 438 Q C 2.336 178.221 176.000 -0.192 0.000 0.978 438 Q CA 1.526 57.247 55.803 -0.136 0.000 0.844 438 Q CB -0.300 28.353 28.738 -0.141 0.000 0.898 438 Q HN 0.557 nan 8.270 nan 0.000 0.426 439 L N 0.230 121.251 121.223 -0.336 0.000 2.027 439 L HA -0.204 4.135 4.340 -0.003 0.000 0.206 439 L C 2.342 179.165 176.870 -0.079 0.000 1.074 439 L CA 0.889 55.552 54.840 -0.294 0.000 0.745 439 L CB -0.508 41.184 42.059 -0.611 0.000 0.898 439 L HN 0.287 nan 8.230 nan 0.000 0.433 440 L N -0.208 120.916 121.223 -0.166 0.000 2.013 440 L HA -0.263 4.075 4.340 -0.003 0.000 0.212 440 L C 2.530 179.369 176.870 -0.052 0.000 1.073 440 L CA 1.593 56.381 54.840 -0.085 0.000 0.753 440 L CB -0.586 41.435 42.059 -0.064 0.000 0.890 440 L HN 0.343 nan 8.230 nan 0.000 0.432 441 E N -0.365 119.802 120.200 -0.055 0.000 2.204 441 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 441 E C 2.226 178.794 176.600 -0.053 0.000 0.989 441 E CA 0.593 56.967 56.400 -0.044 0.000 0.824 441 E CB -0.007 29.671 29.700 -0.036 0.000 0.756 441 E HN 0.434 nan 8.360 nan 0.000 0.477 442 R N -0.641 119.826 120.500 -0.055 0.000 2.236 442 R HA -0.005 4.333 4.340 -0.003 0.000 0.208 442 R C 1.278 177.459 176.300 -0.199 0.000 1.036 442 R CA 0.760 56.811 56.100 -0.082 0.000 1.001 442 R CB 0.385 30.685 30.300 -0.001 0.000 0.896 442 R HN 0.292 nan 8.270 nan 0.000 0.464 443 G N -0.744 107.944 108.800 -0.186 0.000 2.205 443 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.180 443 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.180 443 G C -0.245 174.502 174.900 -0.256 0.000 1.004 443 G CA -0.663 44.303 45.100 -0.223 0.000 0.670 443 G HN 0.215 nan 8.290 nan 0.000 0.496 444 Y N 0.617 120.880 120.300 -0.061 0.000 2.411 444 Y HA 0.516 5.064 4.550 -0.003 0.000 0.333 444 Y C 1.870 177.730 175.900 -0.067 0.000 1.186 444 Y CA 0.330 58.395 58.100 -0.058 0.000 1.381 444 Y CB 0.695 39.105 38.460 -0.084 0.000 1.273 444 Y HN 0.063 nan 8.280 nan 0.000 0.546 445 R N 0.979 121.548 120.500 0.115 0.000 2.250 445 R HA 0.221 4.559 4.340 -0.003 0.000 0.194 445 R C 0.041 176.379 176.300 0.063 0.000 0.927 445 R CA 0.219 56.355 56.100 0.060 0.000 1.052 445 R CB 0.408 30.735 30.300 0.045 0.000 1.055 445 R HN 0.540 nan 8.270 nan 0.000 0.537 446 R N 1.328 121.877 120.500 0.082 0.000 2.748 446 R HA 0.253 4.591 4.340 -0.003 0.000 0.283 446 R C -2.630 173.709 176.300 0.065 0.000 1.507 446 R CA -1.583 54.563 56.100 0.077 0.000 1.666 446 R CB 1.297 31.645 30.300 0.081 0.000 1.237 446 R HN 0.013 nan 8.270 nan 0.000 0.633 447 P HA 0.083 nan 4.420 nan 0.000 0.276 447 P C -0.293 177.116 177.300 0.182 0.000 1.230 447 P CA -0.132 62.991 63.100 0.038 0.000 0.776 447 P CB 1.574 33.181 31.700 -0.155 0.000 0.888 448 V N 4.770 124.749 119.914 0.108 0.000 2.448 448 V HA 0.187 4.305 4.120 -0.003 0.000 0.295 448 V C 0.304 176.147 176.094 -0.418 0.000 1.025 448 V CA -0.936 61.340 62.300 -0.039 0.000 0.859 448 V CB 1.609 33.408 31.823 -0.040 0.000 0.988 448 V HN 0.418 nan 8.190 nan 0.000 0.431 449 L N 6.226 127.089 121.223 -0.600 0.000 2.360 449 L HA 0.443 4.781 4.340 -0.003 0.000 0.276 449 L C -0.475 176.131 176.870 -0.440 0.000 1.121 449 L CA 0.135 54.366 54.840 -1.015 0.000 0.845 449 L CB 0.941 42.569 42.059 -0.718 0.000 1.143 449 L HN 0.638 nan 8.230 nan 0.000 0.452 450 L N 6.501 127.491 121.223 -0.388 0.000 2.272 450 L HA 0.432 4.771 4.340 -0.003 0.000 0.284 450 L C -1.011 175.815 176.870 -0.074 0.000 1.045 450 L CA -0.272 54.495 54.840 -0.122 0.000 0.842 450 L CB 0.964 42.996 42.059 -0.045 0.000 1.224 450 L HN 0.682 nan 8.230 nan 0.000 0.430 451 L N 5.699 126.906 121.223 -0.027 0.000 2.261 451 L HA 0.336 4.674 4.340 -0.003 0.000 0.289 451 L C -0.580 176.367 176.870 0.128 0.000 1.059 451 L CA 0.431 55.289 54.840 0.029 0.000 0.816 451 L CB 0.058 42.097 42.059 -0.033 0.000 1.191 451 L HN 0.680 nan 8.230 nan 0.000 0.431 452 H N 6.188 125.253 119.070 -0.008 0.000 2.336 452 H HA 0.360 4.914 4.556 -0.003 0.000 0.230 452 H C -2.439 172.867 175.328 -0.036 0.000 1.426 452 H CA -2.178 53.865 56.048 -0.008 0.000 1.359 452 H CB 0.775 30.511 29.762 -0.045 0.000 1.555 452 H HN 0.514 nan 8.280 nan 0.000 0.512 453 P HA -0.072 nan 4.420 nan 0.000 0.269 453 P C 0.090 177.332 177.300 -0.096 0.000 1.209 453 P CA -0.086 63.010 63.100 -0.006 0.000 0.776 453 P CB 1.742 33.500 31.700 0.096 0.000 0.876 454 L N 2.274 123.420 121.223 -0.129 0.000 2.380 454 L HA 0.432 4.770 4.340 -0.003 0.000 0.273 454 L C 1.228 177.995 176.870 -0.172 0.000 1.138 454 L CA 0.406 55.158 54.840 -0.147 0.000 0.832 454 L CB 0.397 42.367 42.059 -0.148 0.000 1.124 454 L HN 0.565 nan 8.230 nan 0.000 0.454 455 G N 2.932 111.592 108.800 -0.233 0.000 3.274 455 G HA2 0.309 4.267 3.960 -0.003 0.000 0.250 455 G HA3 0.309 4.267 3.960 -0.003 0.000 0.250 455 G C 0.277 175.006 174.900 -0.285 0.000 1.024 455 G CA 0.395 45.358 45.100 -0.227 0.000 0.840 455 G HN 0.856 nan 8.290 nan 0.000 0.522 456 G N -0.522 108.097 108.800 -0.302 0.000 2.641 456 G HA2 0.404 4.362 3.960 -0.003 0.000 0.239 456 G HA3 0.404 4.362 3.960 -0.003 0.000 0.239 456 G C -0.600 174.224 174.900 -0.127 0.000 1.402 456 G CA -1.331 43.600 45.100 -0.281 0.000 1.046 456 G HN 0.197 nan 8.290 nan 0.000 0.565 457 W N 1.861 123.040 121.300 -0.202 0.000 2.409 457 W HA 0.347 5.006 4.660 -0.003 0.000 0.338 457 W C 0.645 177.182 176.519 0.031 0.000 1.273 457 W CA 0.946 58.253 57.345 -0.064 0.000 1.299 457 W CB 0.220 29.682 29.460 0.002 0.000 1.192 457 W HN 0.610 nan 8.180 nan 0.000 0.565 458 T N 3.067 117.173 114.554 -0.746 0.000 2.901 458 T HA 0.496 4.844 4.350 -0.003 0.000 0.293 458 T C -0.437 173.508 174.700 -1.258 0.000 1.084 458 T CA -1.384 60.325 62.100 -0.652 0.000 1.008 458 T CB 1.506 70.238 68.868 -0.227 0.000 1.170 458 T HN 0.564 nan 8.240 nan 0.000 0.509 459 K N 0.591 120.581 120.400 -0.684 0.000 2.276 459 K HA 0.230 4.548 4.320 -0.003 0.000 0.259 459 K C -0.273 176.114 176.600 -0.354 0.000 1.001 459 K CA -0.452 55.485 56.287 -0.584 0.000 0.927 459 K CB 0.246 32.499 32.500 -0.412 0.000 0.969 459 K HN 0.352 nan 8.250 nan 0.000 0.490 460 D N 1.004 121.274 120.400 -0.216 0.000 2.310 460 D HA -0.131 4.507 4.640 -0.003 0.000 0.212 460 D C 0.837 177.097 176.300 -0.066 0.000 0.965 460 D CA 1.164 55.092 54.000 -0.120 0.000 0.879 460 D CB -0.121 40.654 40.800 -0.043 0.000 0.921 460 D HN 0.737 nan 8.370 nan 0.000 0.510 461 D N -0.364 119.998 120.400 -0.064 0.000 2.339 461 D HA -0.045 4.594 4.640 -0.003 0.000 0.217 461 D C -0.001 176.308 176.300 0.016 0.000 1.050 461 D CA -0.228 53.767 54.000 -0.008 0.000 0.856 461 D CB -0.170 40.625 40.800 -0.008 0.000 0.922 461 D HN -0.132 nan 8.370 nan 0.000 0.518 462 D N 0.374 120.755 120.400 -0.032 0.000 2.368 462 D HA 0.087 4.725 4.640 -0.003 0.000 0.240 462 D C 0.159 176.434 176.300 -0.041 0.000 1.169 462 D CA -0.392 53.598 54.000 -0.017 0.000 0.906 462 D CB 1.520 42.299 40.800 -0.035 0.000 1.187 462 D HN -0.165 nan 8.370 nan 0.000 0.435 463 V N 3.493 123.351 119.914 -0.092 0.000 2.585 463 V HA 0.110 4.228 4.120 -0.003 0.000 0.296 463 V C -1.851 174.087 176.094 -0.259 0.000 1.035 463 V CA -1.110 60.996 62.300 -0.323 0.000 1.084 463 V CB 0.489 32.063 31.823 -0.414 0.000 0.953 463 V HN 0.496 nan 8.190 nan 0.000 0.483 464 P HA -0.006 nan 4.420 nan 0.000 0.266 464 P C 0.687 177.911 177.300 -0.127 0.000 1.193 464 P CA -0.190 62.850 63.100 -0.100 0.000 0.770 464 P CB 0.525 32.276 31.700 0.085 0.000 0.836 465 L N 3.702 124.842 121.223 -0.138 0.000 2.013 465 L HA -0.210 4.128 4.340 -0.003 0.000 0.212 465 L C 2.107 178.862 176.870 -0.191 0.000 1.073 465 L CA 2.181 56.919 54.840 -0.171 0.000 0.753 465 L CB -1.103 40.857 42.059 -0.165 0.000 0.890 465 L HN 0.332 nan 8.230 nan 0.000 0.432 466 M N -1.375 118.119 119.600 -0.178 0.000 2.108 466 M HA -0.255 4.223 4.480 -0.003 0.000 0.261 466 M C 1.988 178.102 176.300 -0.311 0.000 1.066 466 M CA 1.971 57.119 55.300 -0.254 0.000 1.107 466 M CB -0.828 31.595 32.600 -0.295 0.000 1.356 466 M HN 0.374 nan 8.290 nan 0.000 0.406 467 W N -0.097 121.053 121.300 -0.251 0.000 2.388 467 W HA -0.086 4.574 4.660 -0.001 0.000 0.294 467 W C 2.509 178.812 176.519 -0.359 0.000 1.212 467 W CA 1.062 58.227 57.345 -0.301 0.000 1.271 467 W CB -0.234 28.963 29.460 -0.439 0.000 1.126 467 W HN 0.145 nan 8.180 nan 0.000 0.535 468 R N -0.711 119.669 120.500 -0.200 0.000 2.075 468 R HA -0.164 4.174 4.340 -0.003 0.000 0.232 468 R C 2.178 178.062 176.300 -0.693 0.000 1.126 468 R CA 1.302 57.137 56.100 -0.442 0.000 0.963 468 R CB -0.536 29.503 30.300 -0.434 0.000 0.858 468 R HN 0.136 nan 8.270 nan 0.000 0.435 469 M N 0.931 120.245 119.600 -0.476 0.000 2.080 469 M HA -0.178 4.300 4.480 -0.003 0.000 0.260 469 M C 1.915 178.053 176.300 -0.270 0.000 1.068 469 M CA 1.751 56.807 55.300 -0.407 0.000 1.109 469 M CB -0.740 31.646 32.600 -0.355 0.000 1.342 469 M HN 0.038 nan 8.290 nan 0.000 0.405 470 K N -0.419 119.852 120.400 -0.216 0.000 2.057 470 K HA -0.190 4.128 4.320 -0.003 0.000 0.207 470 K C 2.163 178.736 176.600 -0.046 0.000 1.049 470 K CA 1.098 57.312 56.287 -0.121 0.000 0.931 470 K CB -0.257 32.165 32.500 -0.131 0.000 0.714 470 K HN 0.334 nan 8.250 nan 0.000 0.440 471 Q N 0.481 120.249 119.800 -0.054 0.000 2.084 471 Q HA -0.185 4.153 4.340 -0.003 0.000 0.202 471 Q C 1.890 177.965 176.000 0.124 0.000 0.978 471 Q CA 1.684 57.505 55.803 0.031 0.000 0.844 471 Q CB -0.008 28.741 28.738 0.018 0.000 0.898 471 Q HN 0.466 nan 8.270 nan 0.000 0.426 472 H N -0.059 118.987 119.070 -0.039 0.000 2.353 472 H HA -0.006 4.548 4.556 -0.003 0.000 0.300 472 H C 1.930 177.235 175.328 -0.039 0.000 1.090 472 H CA 1.383 57.402 56.048 -0.048 0.000 1.327 472 H CB -0.651 29.063 29.762 -0.080 0.000 1.383 472 H HN 0.378 nan 8.280 nan 0.000 0.508 473 A N 1.094 123.961 122.820 0.078 0.000 1.908 473 A HA -0.126 4.192 4.320 -0.003 0.000 0.218 473 A C 2.663 180.274 177.584 0.045 0.000 1.181 473 A CA 1.955 54.017 52.037 0.042 0.000 0.627 473 A CB -0.979 18.029 19.000 0.013 0.000 0.818 473 A HN 0.455 nan 8.150 nan 0.000 0.445 474 A N -0.604 122.246 122.820 0.050 0.000 1.933 474 A HA -0.009 4.309 4.320 -0.003 0.000 0.218 474 A C 2.217 179.834 177.584 0.054 0.000 1.175 474 A CA 1.789 53.859 52.037 0.055 0.000 0.628 474 A CB -0.891 18.149 19.000 0.067 0.000 0.814 474 A HN 0.404 nan 8.150 nan 0.000 0.444 475 V N 0.090 120.039 119.914 0.058 0.000 2.343 475 V HA -0.210 3.908 4.120 -0.003 0.000 0.247 475 V C 2.514 178.613 176.094 0.009 0.000 1.051 475 V CA 1.576 63.895 62.300 0.031 0.000 1.036 475 V CB -0.620 31.209 31.823 0.011 0.000 0.654 475 V HN 0.488 nan 8.190 nan 0.000 0.451 476 L N -0.282 120.948 121.223 0.013 0.000 2.072 476 L HA -0.120 4.218 4.340 -0.003 0.000 0.205 476 L C 2.502 179.380 176.870 0.013 0.000 1.079 476 L CA 1.848 56.692 54.840 0.006 0.000 0.752 476 L CB -1.330 40.738 42.059 0.016 0.000 0.906 476 L HN 0.437 nan 8.230 nan 0.000 0.436 477 E N -0.249 119.965 120.200 0.023 0.000 2.118 477 E HA -0.214 4.134 4.350 -0.003 0.000 0.195 477 E C 1.789 178.401 176.600 0.020 0.000 0.992 477 E CA 1.013 57.427 56.400 0.024 0.000 0.804 477 E CB 0.088 29.806 29.700 0.029 0.000 0.741 477 E HN 0.408 nan 8.360 nan 0.000 0.458 478 E N -0.614 119.599 120.200 0.021 0.000 2.482 478 E HA -0.044 4.304 4.350 -0.003 0.000 0.196 478 E C 1.147 177.750 176.600 0.005 0.000 1.047 478 E CA 0.699 57.110 56.400 0.018 0.000 0.869 478 E CB 0.355 30.072 29.700 0.027 0.000 0.836 478 E HN 0.407 nan 8.360 nan 0.000 0.520 479 G N 1.212 110.011 108.800 -0.002 0.000 2.168 479 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.257 479 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.257 479 G C 1.150 176.033 174.900 -0.029 0.000 0.997 479 G CA 0.529 45.620 45.100 -0.014 0.000 0.708 479 G HN 0.277 nan 8.290 nan 0.000 0.520 480 V N -0.444 119.453 119.914 -0.030 0.000 2.343 480 V HA 0.092 4.211 4.120 -0.003 0.000 0.247 480 V C 1.675 177.727 176.094 -0.070 0.000 1.051 480 V CA 2.025 64.296 62.300 -0.047 0.000 1.036 480 V CB -0.194 31.603 31.823 -0.043 0.000 0.654 480 V HN 0.456 nan 8.190 nan 0.000 0.451 481 L N 0.167 121.350 121.223 -0.067 0.000 2.334 481 L HA 0.461 4.800 4.340 -0.003 0.000 0.273 481 L C -0.177 176.661 176.870 -0.054 0.000 1.013 481 L CA -0.579 54.215 54.840 -0.077 0.000 0.816 481 L CB 1.350 43.354 42.059 -0.092 0.000 1.278 481 L HN 0.044 nan 8.230 nan 0.000 0.431 482 N N 2.628 121.295 118.700 -0.056 0.000 2.406 482 N HA 0.217 4.955 4.740 -0.003 0.000 0.251 482 N C -2.010 173.494 175.510 -0.010 0.000 1.069 482 N CA -2.007 51.023 53.050 -0.033 0.000 0.947 482 N CB 1.447 39.908 38.487 -0.043 0.000 1.111 482 N HN 0.221 nan 8.380 nan 0.000 0.497 483 P HA -0.069 nan 4.420 nan 0.000 0.222 483 P C 0.579 177.896 177.300 0.027 0.000 1.147 483 P CA 0.973 64.083 63.100 0.017 0.000 0.790 483 P CB 0.467 32.180 31.700 0.023 0.000 0.780 484 E N -0.897 119.319 120.200 0.027 0.000 2.216 484 E HA -0.042 4.306 4.350 -0.003 0.000 0.192 484 E C 1.286 177.918 176.600 0.052 0.000 0.988 484 E CA 1.408 57.830 56.400 0.038 0.000 0.834 484 E CB -0.706 29.016 29.700 0.036 0.000 0.772 484 E HN 0.353 nan 8.360 nan 0.000 0.479 485 T N -1.283 113.304 114.554 0.055 0.000 3.258 485 T HA 0.273 4.621 4.350 -0.003 0.000 0.263 485 T C 0.162 174.889 174.700 0.046 0.000 0.983 485 T CA -0.457 61.693 62.100 0.082 0.000 0.907 485 T CB 0.125 69.083 68.868 0.150 0.000 1.096 485 T HN -0.248 nan 8.240 nan 0.000 0.556 486 T N 1.258 115.828 114.554 0.027 0.000 2.916 486 T HA 0.601 4.949 4.350 -0.003 0.000 0.298 486 T C -0.930 173.792 174.700 0.037 0.000 1.031 486 T CA -0.579 61.516 62.100 -0.008 0.000 0.993 486 T CB 2.147 70.999 68.868 -0.026 0.000 1.045 486 T HN 0.109 nan 8.240 nan 0.000 0.454 487 V N 3.007 122.952 119.914 0.050 0.000 2.448 487 V HA 0.530 4.648 4.120 -0.003 0.000 0.295 487 V C -0.376 175.769 176.094 0.085 0.000 1.025 487 V CA -0.769 61.588 62.300 0.095 0.000 0.859 487 V CB 1.826 33.752 31.823 0.172 0.000 0.988 487 V HN 0.735 nan 8.190 nan 0.000 0.431 488 V N 4.273 124.263 119.914 0.128 0.000 2.347 488 V HA 0.887 5.005 4.120 -0.003 0.000 0.280 488 V C 0.332 176.581 176.094 0.257 0.000 1.021 488 V CA -0.151 62.243 62.300 0.156 0.000 0.847 488 V CB 1.188 33.091 31.823 0.133 0.000 0.990 488 V HN 1.046 nan 8.190 nan 0.000 0.444 489 A N 5.509 128.486 122.820 0.262 0.000 2.532 489 A HA 0.933 5.251 4.320 -0.003 0.000 0.290 489 A C -1.051 176.803 177.584 0.449 0.000 1.143 489 A CA -0.708 51.549 52.037 0.368 0.000 0.728 489 A CB 1.504 20.670 19.000 0.276 0.000 1.317 489 A HN 0.691 nan 8.150 nan 0.000 0.414 490 I N 0.924 121.720 120.570 0.377 0.000 2.354 490 I HA 0.307 4.475 4.170 -0.003 0.000 0.292 490 I C -0.979 175.204 176.117 0.110 0.000 0.989 490 I CA -0.334 61.076 61.300 0.183 0.000 1.188 490 I CB 1.479 39.547 38.000 0.112 0.000 1.342 490 I HN 0.621 nan 8.210 nan 0.000 0.457 491 F N 9.925 129.606 119.950 -0.448 0.000 2.421 491 F HA 0.422 4.947 4.527 -0.003 0.000 0.358 491 F C -1.684 173.817 175.800 -0.498 0.000 1.115 491 F CA -2.729 54.810 58.000 -0.768 0.000 1.160 491 F CB 0.838 39.145 39.000 -1.155 0.000 1.123 491 F HN 0.304 nan 8.300 nan 0.000 0.508 492 P HA -0.042 nan 4.420 nan 0.000 0.245 492 P C 0.214 177.072 177.300 -0.738 0.000 1.212 492 P CA 0.310 63.075 63.100 -0.559 0.000 0.774 492 P CB 0.108 31.675 31.700 -0.221 0.000 0.999 493 S N 1.295 116.246 115.700 -1.248 0.000 2.565 493 S HA 0.348 4.817 4.470 -0.003 0.000 0.276 493 S C -2.363 171.877 174.600 -0.600 0.000 1.326 493 S CA -1.442 56.198 58.200 -0.934 0.000 1.045 493 S CB -0.109 62.601 63.200 -0.816 0.000 0.918 493 S HN -0.085 nan 8.310 nan 0.000 0.505 494 P HA 0.112 nan 4.420 nan 0.000 0.267 494 P C -0.736 176.586 177.300 0.037 0.000 1.200 494 P CA -0.140 62.844 63.100 -0.193 0.000 0.772 494 P CB 0.324 31.892 31.700 -0.221 0.000 0.855 495 M N 3.488 123.224 119.600 0.228 0.000 2.144 495 M HA 0.303 4.782 4.480 -0.003 0.000 0.356 495 M C 0.419 176.857 176.300 0.230 0.000 1.217 495 M CA 0.593 55.949 55.300 0.094 0.000 1.087 495 M CB 0.653 33.135 32.600 -0.196 0.000 1.609 495 M HN 0.275 nan 8.290 nan 0.000 0.467 496 M N 3.110 122.740 119.600 0.051 0.000 2.414 496 M HA 0.215 4.693 4.480 -0.003 0.000 0.251 496 M C -0.720 176.019 176.300 0.732 0.000 1.116 496 M CA 0.156 55.560 55.300 0.174 0.000 1.056 496 M CB 0.332 32.821 32.600 -0.186 0.000 1.388 496 M HN 0.725 nan 8.290 nan 0.000 0.487 497 Y N 0.085 120.698 120.300 0.523 0.000 3.027 497 Y HA -0.268 4.281 4.550 -0.003 0.000 0.195 497 Y C 0.846 177.186 175.900 0.733 0.000 1.381 497 Y CA 0.306 58.750 58.100 0.573 0.000 1.015 497 Y CB -2.288 36.490 38.460 0.531 0.000 1.329 497 Y HN 0.364 nan 8.280 nan 0.000 0.462 498 A N -0.391 122.647 122.820 0.362 0.000 2.503 498 A HA 0.591 4.909 4.320 -0.003 0.000 0.263 498 A C 1.799 179.098 177.584 -0.475 0.000 1.258 498 A CA 0.706 52.742 52.037 -0.001 0.000 0.936 498 A CB -0.365 18.253 19.000 -0.636 0.000 1.070 498 A HN 1.634 nan 8.150 nan 0.000 0.522 499 G N 1.147 109.724 108.800 -0.371 0.000 2.622 499 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.307 499 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.307 499 G C -0.835 173.819 174.900 -0.411 0.000 1.226 499 G CA 0.513 45.254 45.100 -0.598 0.000 0.997 499 G HN 0.298 nan 8.290 nan 0.000 0.551 500 P HA 0.015 nan 4.420 nan 0.000 0.220 500 P C 1.749 178.935 177.300 -0.189 0.000 1.148 500 P CA 2.454 65.443 63.100 -0.185 0.000 0.803 500 P CB -0.346 31.301 31.700 -0.088 0.000 0.782 501 T N -0.559 113.832 114.554 -0.272 0.000 2.896 501 T HA -0.099 4.249 4.350 -0.003 0.000 0.263 501 T C 1.772 176.336 174.700 -0.228 0.000 1.050 501 T CA 1.067 63.020 62.100 -0.246 0.000 1.140 501 T CB -0.338 68.335 68.868 -0.325 0.000 0.877 501 T HN 0.298 nan 8.240 nan 0.000 0.457 502 E N 0.386 120.423 120.200 -0.272 0.000 2.158 502 E HA -0.040 4.308 4.350 -0.003 0.000 0.191 502 E C 2.212 178.619 176.600 -0.321 0.000 0.982 502 E CA 0.341 56.580 56.400 -0.268 0.000 0.823 502 E CB -0.037 29.487 29.700 -0.295 0.000 0.766 502 E HN 0.186 nan 8.360 nan 0.000 0.468 503 V N 1.167 120.957 119.914 -0.207 0.000 2.469 503 V HA -0.302 3.816 4.120 -0.003 0.000 0.251 503 V C 1.928 177.946 176.094 -0.126 0.000 1.064 503 V CA 2.065 64.310 62.300 -0.092 0.000 1.066 503 V CB -0.214 31.621 31.823 0.020 0.000 0.667 503 V HN 0.349 nan 8.190 nan 0.000 0.461 504 Q N -1.116 118.620 119.800 -0.107 0.000 2.119 504 Q HA -0.224 4.114 4.340 -0.003 0.000 0.201 504 Q C 2.073 178.052 176.000 -0.034 0.000 0.972 504 Q CA 2.034 57.784 55.803 -0.089 0.000 0.847 504 Q CB -0.345 28.364 28.738 -0.048 0.000 0.903 504 Q HN 0.916 nan 8.270 nan 0.000 0.433 505 W N 1.387 122.584 121.300 -0.172 0.000 2.355 505 W HA -0.233 4.425 4.660 -0.003 0.000 0.309 505 W C 1.313 177.827 176.519 -0.008 0.000 1.206 505 W CA 1.633 58.928 57.345 -0.083 0.000 1.284 505 W CB -0.324 29.083 29.460 -0.089 0.000 1.145 505 W HN 0.313 nan 8.180 nan 0.000 0.502 506 H N -0.542 118.295 119.070 -0.387 0.000 2.352 506 H HA -0.244 4.310 4.556 -0.003 0.000 0.299 506 H C 2.662 177.599 175.328 -0.651 0.000 1.097 506 H CA 1.708 57.413 56.048 -0.571 0.000 1.311 506 H CB -0.435 29.191 29.762 -0.226 0.000 1.377 506 H HN 0.142 nan 8.280 nan 0.000 0.504 507 C N 1.566 120.510 119.300 -0.594 0.000 2.462 507 C HA -0.136 4.322 4.460 -0.003 0.000 0.278 507 C C 2.962 177.680 174.990 -0.452 0.000 1.253 507 C CA 1.445 59.906 59.018 -0.928 0.000 1.713 507 C CB -0.620 26.625 27.740 -0.825 0.000 2.049 507 C HN 0.636 nan 8.230 nan 0.000 0.477 508 R N 1.949 122.286 120.500 -0.271 0.000 2.152 508 R HA 0.086 4.424 4.340 -0.003 0.000 0.232 508 R C 1.880 178.127 176.300 -0.089 0.000 1.117 508 R CA 2.115 58.146 56.100 -0.115 0.000 0.981 508 R CB -1.001 29.308 30.300 0.016 0.000 0.870 508 R HN 0.438 nan 8.270 nan 0.000 0.451 509 A N 0.839 123.515 122.820 -0.239 0.000 1.929 509 A HA 0.037 4.355 4.320 -0.003 0.000 0.216 509 A C 2.021 179.659 177.584 0.089 0.000 1.176 509 A CA 1.023 53.002 52.037 -0.097 0.000 0.628 509 A CB -0.231 18.452 19.000 -0.529 0.000 0.816 509 A HN 0.230 nan 8.150 nan 0.000 0.444 510 R N -0.856 119.598 120.500 -0.076 0.000 2.092 510 R HA -0.004 4.334 4.340 -0.003 0.000 0.231 510 R C 2.153 178.503 176.300 0.083 0.000 1.119 510 R CA 1.568 57.717 56.100 0.082 0.000 0.970 510 R CB -0.815 29.562 30.300 0.129 0.000 0.864 510 R HN 0.698 nan 8.270 nan 0.000 0.440 511 M N -0.047 119.559 119.600 0.010 0.000 2.082 511 M HA -0.219 4.259 4.480 -0.003 0.000 0.258 511 M C 1.680 177.998 176.300 0.031 0.000 1.069 511 M CA 1.769 57.071 55.300 0.004 0.000 1.102 511 M CB -0.108 32.473 32.600 -0.031 0.000 1.336 511 M HN 0.018 nan 8.290 nan 0.000 0.404 512 V N 0.778 120.722 119.914 0.051 0.000 2.392 512 V HA -0.268 3.851 4.120 -0.003 0.000 0.249 512 V C 2.380 178.476 176.094 0.003 0.000 1.059 512 V CA 1.960 64.281 62.300 0.035 0.000 1.051 512 V CB -1.230 30.634 31.823 0.069 0.000 0.658 512 V HN 0.679 nan 8.190 nan 0.000 0.455 513 A N -0.948 121.910 122.820 0.063 0.000 2.235 513 A HA 0.394 4.713 4.320 -0.003 0.000 0.208 513 A C 1.847 179.546 177.584 0.191 0.000 1.172 513 A CA 1.012 53.096 52.037 0.079 0.000 0.786 513 A CB -0.503 18.627 19.000 0.217 0.000 0.804 513 A HN 1.242 nan 8.150 nan 0.000 0.479 514 G N -2.174 106.704 108.800 0.130 0.000 2.144 514 G HA2 0.123 4.081 3.960 -0.003 0.000 0.218 514 G HA3 0.123 4.081 3.960 -0.003 0.000 0.218 514 G C 0.370 175.287 174.900 0.029 0.000 0.988 514 G CA 0.126 45.303 45.100 0.127 0.000 0.659 514 G HN 1.570 nan 8.290 nan 0.000 0.522 515 A N -0.294 122.539 122.820 0.023 0.000 2.477 515 A HA 0.625 4.943 4.320 -0.003 0.000 0.246 515 A C 0.976 178.522 177.584 -0.064 0.000 1.078 515 A CA 0.993 53.009 52.037 -0.036 0.000 0.770 515 A CB 0.105 19.139 19.000 0.056 0.000 1.011 515 A HN 0.520 nan 8.150 nan 0.000 0.494 516 N N 0.140 118.779 118.700 -0.102 0.000 2.368 516 N HA 0.259 4.997 4.740 -0.003 0.000 0.178 516 N C -0.893 174.252 175.510 -0.609 0.000 1.076 516 N CA 0.465 53.323 53.050 -0.319 0.000 0.889 516 N CB 0.322 38.614 38.487 -0.325 0.000 1.040 516 N HN 0.621 nan 8.380 nan 0.000 0.463 517 F N -0.564 119.408 119.950 0.035 0.000 2.578 517 F HA 0.388 4.913 4.527 -0.003 0.000 0.311 517 F C -1.133 174.785 175.800 0.198 0.000 1.094 517 F CA -1.162 56.897 58.000 0.099 0.000 0.923 517 F CB 1.553 40.593 39.000 0.067 0.000 1.230 517 F HN -0.188 nan 8.300 nan 0.000 0.450 518 Y N 3.516 123.960 120.300 0.241 0.000 2.346 518 Y HA 0.670 5.218 4.550 -0.003 0.000 0.332 518 Y C -0.980 175.059 175.900 0.233 0.000 0.985 518 Y CA -1.030 57.180 58.100 0.183 0.000 1.112 518 Y CB 1.034 39.541 38.460 0.077 0.000 1.170 518 Y HN 0.490 nan 8.280 nan 0.000 0.447 519 I N 6.834 127.331 120.570 -0.121 0.000 2.428 519 I HA 0.408 4.576 4.170 -0.003 0.000 0.289 519 I C -0.707 175.393 176.117 -0.029 0.000 1.019 519 I CA -0.654 60.719 61.300 0.121 0.000 1.351 519 I CB 1.248 39.457 38.000 0.348 0.000 1.412 519 I HN 0.429 nan 8.210 nan 0.000 0.513 520 V N 6.008 126.074 119.914 0.254 0.000 2.686 520 V HA 0.804 4.922 4.120 -0.003 0.000 0.306 520 V C 0.015 176.312 176.094 0.338 0.000 1.065 520 V CA -0.065 62.383 62.300 0.246 0.000 0.894 520 V CB 1.646 33.648 31.823 0.299 0.000 1.004 520 V HN 0.860 nan 8.190 nan 0.000 0.424 521 G N 5.680 114.657 108.800 0.295 0.000 3.019 521 G HA2 0.458 4.416 3.960 -0.003 0.000 0.152 521 G HA3 0.458 4.416 3.960 -0.003 0.000 0.152 521 G C -0.165 174.888 174.900 0.255 0.000 1.320 521 G CA -0.716 44.579 45.100 0.325 0.000 1.013 521 G HN 0.891 nan 8.290 nan 0.000 0.593 522 R N 0.353 121.000 120.500 0.245 0.000 2.490 522 R HA 0.199 4.537 4.340 -0.003 0.000 0.278 522 R C -0.535 175.883 176.300 0.197 0.000 1.069 522 R CA 0.591 56.815 56.100 0.207 0.000 1.080 522 R CB 0.561 30.981 30.300 0.199 0.000 1.030 522 R HN 0.502 nan 8.270 nan 0.000 0.491 523 D N 1.563 122.072 120.400 0.181 0.000 2.692 523 D HA -0.107 4.531 4.640 -0.003 0.000 0.233 523 D C -2.033 174.389 176.300 0.202 0.000 1.172 523 D CA 0.463 54.579 54.000 0.193 0.000 0.636 523 D CB -0.180 40.733 40.800 0.188 0.000 1.028 523 D HN 0.566 nan 8.370 nan 0.000 0.419 524 P HA 0.293 nan 4.420 nan 0.000 0.275 524 P C 0.522 177.923 177.300 0.169 0.000 1.228 524 P CA 0.654 63.857 63.100 0.170 0.000 0.786 524 P CB 1.298 33.096 31.700 0.164 0.000 0.927 525 A N 1.180 124.116 122.820 0.194 0.000 2.816 525 A HA -0.125 4.194 4.320 -0.003 0.000 0.270 525 A C 0.876 178.640 177.584 0.300 0.000 1.413 525 A CA 1.233 53.393 52.037 0.206 0.000 0.866 525 A CB -2.319 16.742 19.000 0.101 0.000 1.032 525 A HN 0.863 nan 8.150 nan 0.000 0.642 526 G N -1.762 107.246 108.800 0.347 0.000 2.511 526 G HA2 0.856 4.814 3.960 -0.003 0.000 0.316 526 G HA3 0.856 4.814 3.960 -0.003 0.000 0.316 526 G C -0.307 174.862 174.900 0.448 0.000 1.210 526 G CA -0.283 45.105 45.100 0.479 0.000 0.969 526 G HN 1.709 nan 8.290 nan 0.000 0.492 527 M N -1.626 118.206 119.600 0.386 0.000 2.682 527 M HA 0.545 5.023 4.480 -0.003 0.000 0.272 527 M C -3.186 173.196 176.300 0.137 0.000 1.232 527 M CA -1.885 53.548 55.300 0.221 0.000 0.849 527 M CB 1.914 34.587 32.600 0.121 0.000 1.695 527 M HN 0.157 nan 8.290 nan 0.000 0.481 528 P HA 0.185 nan 4.420 nan 0.000 0.276 528 P C -1.230 176.101 177.300 0.052 0.000 1.230 528 P CA 0.205 63.343 63.100 0.063 0.000 0.776 528 P CB 0.228 31.954 31.700 0.044 0.000 0.888 529 H N 4.890 123.948 119.070 -0.020 0.000 3.094 529 H HA 0.029 4.583 4.556 -0.003 0.000 0.320 529 H C -1.768 173.548 175.328 -0.021 0.000 1.000 529 H CA -0.672 55.362 56.048 -0.024 0.000 1.413 529 H CB -0.001 29.740 29.762 -0.036 0.000 1.405 529 H HN 0.266 nan 8.280 nan 0.000 0.586 530 P HA 0.244 nan 4.420 nan 0.000 0.280 530 P C 0.101 177.381 177.300 -0.032 0.000 1.386 530 P CA 1.095 64.104 63.100 -0.151 0.000 0.899 530 P CB 0.861 32.443 31.700 -0.197 0.000 1.098 531 E N 1.422 121.680 120.200 0.097 0.000 2.980 531 E HA -0.085 4.263 4.350 -0.003 0.000 0.167 531 E C -0.120 176.563 176.600 0.138 0.000 1.232 531 E CA 0.213 56.703 56.400 0.150 0.000 2.586 531 E CB -2.069 nan 29.700 nan 0.000 1.434 531 E HN 0.494 nan 8.360 nan 0.000 0.774 532 T N 0.382 115.041 114.554 0.175 0.000 2.743 532 T HA 0.512 4.860 4.350 -0.003 0.000 0.290 532 T C 1.288 176.035 174.700 0.078 0.000 0.908 532 T CA 0.814 62.939 62.100 0.041 0.000 1.092 532 T CB 0.332 69.139 68.868 -0.102 0.000 0.882 532 T HN 1.769 nan 8.240 nan 0.000 0.531 533 G N 3.607 112.437 108.800 0.050 0.000 3.024 533 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.202 533 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.202 533 G C 0.380 175.303 174.900 0.037 0.000 1.195 533 G CA -0.293 44.835 45.100 0.046 0.000 0.924 533 G HN 0.732 nan 8.290 nan 0.000 0.500 534 K N 1.020 121.439 120.400 0.032 0.000 2.185 534 K HA 0.181 4.500 4.320 -0.003 0.000 0.271 534 K C -0.296 176.326 176.600 0.037 0.000 1.013 534 K CA -0.778 55.515 56.287 0.011 0.000 0.943 534 K CB 0.935 33.417 32.500 -0.030 0.000 0.998 534 K HN -0.016 nan 8.250 nan 0.000 0.468 535 D N 2.308 122.724 120.400 0.026 0.000 2.583 535 D HA -0.125 4.513 4.640 -0.003 0.000 0.232 535 D C 1.170 177.474 176.300 0.006 0.000 1.128 535 D CA 0.463 54.488 54.000 0.043 0.000 0.859 535 D CB 0.608 41.437 40.800 0.048 0.000 1.169 535 D HN 0.431 nan 8.370 nan 0.000 0.481 536 L N 1.931 123.135 121.223 -0.032 0.000 2.046 536 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 536 L C 0.369 176.986 176.870 -0.422 0.000 1.077 536 L CA 1.353 56.033 54.840 -0.268 0.000 0.747 536 L CB -0.026 41.720 42.059 -0.522 0.000 0.896 536 L HN 0.415 nan 8.230 nan 0.000 0.432 537 Y N -1.227 119.147 120.300 0.123 0.000 2.487 537 Y HA 0.287 4.835 4.550 -0.003 0.000 0.337 537 Y C 0.377 176.272 175.900 -0.009 0.000 1.076 537 Y CA -1.387 56.762 58.100 0.082 0.000 1.115 537 Y CB 0.679 39.216 38.460 0.128 0.000 1.235 537 Y HN -0.155 nan 8.280 nan 0.000 0.468 538 E N 3.608 123.805 120.200 -0.005 0.000 2.366 538 E HA 0.069 4.417 4.350 -0.003 0.000 0.266 538 E C -1.900 174.645 176.600 -0.092 0.000 1.015 538 E CA -1.376 54.887 56.400 -0.229 0.000 0.906 538 E CB 1.170 30.405 29.700 -0.774 0.000 0.979 538 E HN 0.423 nan 8.360 nan 0.000 0.443 539 P HA -0.110 nan 4.420 nan 0.000 0.222 539 P C 1.083 178.451 177.300 0.113 0.000 1.147 539 P CA 0.944 64.094 63.100 0.084 0.000 0.790 539 P CB 0.261 32.004 31.700 0.071 0.000 0.780 540 S N -2.624 113.134 115.700 0.097 0.000 2.528 540 S HA -0.052 4.416 4.470 -0.003 0.000 0.219 540 S C 1.728 176.478 174.600 0.251 0.000 0.985 540 S CA 0.200 58.498 58.200 0.163 0.000 0.914 540 S CB -1.369 61.923 63.200 0.153 0.000 0.776 540 S HN 0.289 nan 8.310 nan 0.000 0.526 541 H N 0.959 120.085 119.070 0.094 0.000 2.395 541 H HA 0.047 4.601 4.556 -0.003 0.000 0.299 541 H C 2.505 177.868 175.328 0.059 0.000 1.070 541 H CA 0.562 56.655 56.048 0.076 0.000 1.356 541 H CB -0.329 29.486 29.762 0.089 0.000 1.401 541 H HN 0.584 nan 8.280 nan 0.000 0.524 542 G N 0.880 109.797 108.800 0.195 0.000 2.491 542 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.218 542 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.218 542 G C 1.919 176.887 174.900 0.113 0.000 1.180 542 G CA 0.966 46.137 45.100 0.118 0.000 0.774 542 G HN 0.458 nan 8.290 nan 0.000 0.562 543 A N 0.688 123.590 122.820 0.136 0.000 1.873 543 A HA 0.025 4.343 4.320 -0.003 0.000 0.215 543 A C 2.320 179.954 177.584 0.084 0.000 1.186 543 A CA 2.024 54.134 52.037 0.122 0.000 0.616 543 A CB -0.371 18.707 19.000 0.130 0.000 0.823 543 A HN 0.389 nan 8.150 nan 0.000 0.442 544 K N -0.438 120.010 120.400 0.080 0.000 2.009 544 K HA -0.107 4.212 4.320 -0.003 0.000 0.210 544 K C 1.885 178.490 176.600 0.009 0.000 1.049 544 K CA 1.619 57.930 56.287 0.039 0.000 0.929 544 K CB -0.465 32.053 32.500 0.031 0.000 0.714 544 K HN 0.282 nan 8.250 nan 0.000 0.440 545 V N 1.438 121.353 119.914 0.001 0.000 2.295 545 V HA -0.225 3.893 4.120 -0.003 0.000 0.246 545 V C 2.186 178.276 176.094 -0.007 0.000 1.049 545 V CA 1.416 63.704 62.300 -0.020 0.000 1.024 545 V CB -0.389 31.416 31.823 -0.031 0.000 0.648 545 V HN 0.246 nan 8.190 nan 0.000 0.447 546 L N -0.007 121.224 121.223 0.012 0.000 2.046 546 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 546 L C 2.492 179.370 176.870 0.014 0.000 1.077 546 L CA 2.355 57.200 54.840 0.009 0.000 0.747 546 L CB -0.995 41.089 42.059 0.041 0.000 0.896 546 L HN 0.336 nan 8.230 nan 0.000 0.432 547 T N -0.545 114.025 114.554 0.027 0.000 2.759 547 T HA -0.211 4.137 4.350 -0.003 0.000 0.269 547 T C 1.694 176.397 174.700 0.005 0.000 1.042 547 T CA 2.018 64.131 62.100 0.021 0.000 1.140 547 T CB -0.201 68.680 68.868 0.023 0.000 0.864 547 T HN 0.327 nan 8.240 nan 0.000 0.455 548 M N 0.426 120.025 119.600 -0.002 0.000 2.502 548 M HA 0.306 4.785 4.480 -0.003 0.000 0.243 548 M C 0.940 177.234 176.300 -0.010 0.000 1.130 548 M CA -0.290 55.006 55.300 -0.008 0.000 1.055 548 M CB 0.098 32.690 32.600 -0.013 0.000 1.457 548 M HN 0.056 nan 8.290 nan 0.000 0.488 549 A N 2.917 125.729 122.820 -0.013 0.000 2.477 549 A HA 0.378 4.696 4.320 -0.003 0.000 0.246 549 A C -2.067 175.508 177.584 -0.014 0.000 1.078 549 A CA -1.014 51.014 52.037 -0.015 0.000 0.770 549 A CB -0.561 18.425 19.000 -0.024 0.000 1.011 549 A HN 0.118 nan 8.150 nan 0.000 0.494 550 P HA 0.413 nan 4.420 nan 0.000 0.278 550 P C 0.676 177.971 177.300 -0.009 0.000 1.266 550 P CA 0.806 63.900 63.100 -0.010 0.000 0.807 550 P CB 0.694 32.390 31.700 -0.007 0.000 1.094 551 G N -0.146 108.647 108.800 -0.011 0.000 2.160 551 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.251 551 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.251 551 G C 0.054 174.947 174.900 -0.012 0.000 1.008 551 G CA 0.239 45.335 45.100 -0.007 0.000 0.724 551 G HN 0.488 nan 8.290 nan 0.000 0.514 552 L N 0.471 121.680 121.223 -0.024 0.000 3.059 552 L HA 0.352 4.691 4.340 -0.003 0.000 0.298 552 L C 2.075 178.920 176.870 -0.042 0.000 1.304 552 L CA -0.272 54.545 54.840 -0.038 0.000 0.855 552 L CB -0.053 41.974 42.059 -0.052 0.000 1.266 552 L HN 0.401 nan 8.230 nan 0.000 0.572 553 I N -2.772 117.777 120.570 -0.036 0.000 2.353 553 I HA -0.101 4.067 4.170 -0.003 0.000 0.248 553 I C 2.047 178.131 176.117 -0.055 0.000 1.119 553 I CA 1.728 63.005 61.300 -0.039 0.000 1.417 553 I CB -0.409 37.573 38.000 -0.029 0.000 1.078 553 I HN 0.358 nan 8.210 nan 0.000 0.421 554 T N 0.314 114.833 114.554 -0.058 0.000 3.252 554 T HA 0.342 4.691 4.350 -0.003 0.000 0.250 554 T C 0.285 174.911 174.700 -0.123 0.000 1.123 554 T CA -0.261 61.792 62.100 -0.077 0.000 1.006 554 T CB -0.817 68.017 68.868 -0.056 0.000 0.992 554 T HN 0.515 nan 8.240 nan 0.000 0.547 555 L N -1.441 119.708 121.223 -0.123 0.000 2.464 555 L HA 0.705 5.044 4.340 -0.003 0.000 0.266 555 L C -0.930 175.855 176.870 -0.143 0.000 0.965 555 L CA -1.011 53.729 54.840 -0.166 0.000 0.833 555 L CB 2.331 44.331 42.059 -0.098 0.000 1.296 555 L HN 0.018 nan 8.230 nan 0.000 0.405 556 E N 4.382 124.440 120.200 -0.236 0.000 2.227 556 E HA 0.387 4.736 4.350 -0.003 0.000 0.282 556 E C -0.880 175.772 176.600 0.087 0.000 1.015 556 E CA -0.917 55.427 56.400 -0.092 0.000 0.823 556 E CB 1.200 30.823 29.700 -0.129 0.000 1.081 556 E HN 0.628 nan 8.360 nan 0.000 0.396 557 I N 4.653 125.288 120.570 0.110 0.000 2.395 557 I HA 0.119 4.288 4.170 -0.003 0.000 0.289 557 I C -0.164 176.047 176.117 0.156 0.000 1.023 557 I CA -0.668 60.736 61.300 0.172 0.000 1.350 557 I CB 1.063 39.139 38.000 0.127 0.000 1.409 557 I HN 0.347 nan 8.210 nan 0.000 0.507 558 V N 8.501 128.525 119.914 0.184 0.000 2.275 558 V HA 0.288 4.406 4.120 -0.003 0.000 0.272 558 V C -2.172 173.906 176.094 -0.026 0.000 1.028 558 V CA -1.368 60.962 62.300 0.050 0.000 0.810 558 V CB 1.098 32.999 31.823 0.130 0.000 1.043 558 V HN 0.619 nan 8.190 nan 0.000 0.453 559 P HA 0.579 nan 4.420 nan 0.000 0.286 559 P C -1.184 175.935 177.300 -0.302 0.000 1.261 559 P CA -0.413 62.649 63.100 -0.063 0.000 0.821 559 P CB 1.407 33.094 31.700 -0.023 0.000 1.013 560 F N 0.640 120.642 119.950 0.086 0.000 2.588 560 F HA 0.462 4.987 4.527 -0.003 0.000 0.314 560 F C 1.111 176.963 175.800 0.087 0.000 1.069 560 F CA -0.970 57.064 58.000 0.057 0.000 0.931 560 F CB 1.706 40.790 39.000 0.140 0.000 1.260 560 F HN 0.010 nan 8.300 nan 0.000 0.465 561 R N 0.436 121.082 120.500 0.243 0.000 2.580 561 R HA 0.380 4.718 4.340 -0.003 0.000 0.267 561 R C -0.634 175.871 176.300 0.342 0.000 1.125 561 R CA -0.873 55.368 56.100 0.234 0.000 1.188 561 R CB 1.305 31.701 30.300 0.160 0.000 1.155 561 R HN 0.526 nan 8.270 nan 0.000 0.586 562 V N 1.158 121.256 119.914 0.307 0.000 2.599 562 V HA 0.222 4.340 4.120 -0.003 0.000 0.300 562 V C -0.187 176.117 176.094 0.350 0.000 1.034 562 V CA 0.032 62.519 62.300 0.313 0.000 1.115 562 V CB 0.629 32.616 31.823 0.274 0.000 0.934 562 V HN 0.780 nan 8.190 nan 0.000 0.485 563 A N 6.078 129.061 122.820 0.271 0.000 2.305 563 A HA 0.955 5.273 4.320 -0.003 0.000 0.322 563 A C 0.024 177.646 177.584 0.063 0.000 1.187 563 A CA 0.055 52.169 52.037 0.128 0.000 0.825 563 A CB 1.366 20.361 19.000 -0.007 0.000 1.164 563 A HN 2.046 nan 8.150 nan 0.000 0.498 564 A N 0.817 123.636 122.820 -0.001 0.000 2.569 564 A HA 0.620 4.938 4.320 -0.003 0.000 0.290 564 A C -1.331 176.304 177.584 0.084 0.000 1.136 564 A CA -0.564 51.413 52.037 -0.100 0.000 0.710 564 A CB 0.492 19.068 19.000 -0.707 0.000 1.303 564 A HN 1.185 nan 8.150 nan 0.000 0.413 565 Y N 2.119 122.374 120.300 -0.074 0.000 2.496 565 Y HA 0.222 4.770 4.550 -0.003 0.000 0.334 565 Y C 0.542 176.359 175.900 -0.139 0.000 1.080 565 Y CA 0.207 58.269 58.100 -0.063 0.000 1.355 565 Y CB 0.411 38.832 38.460 -0.065 0.000 1.193 565 Y HN 0.639 nan 8.280 nan 0.000 0.523 566 N N 6.196 124.454 118.700 -0.735 0.000 2.437 566 N HA 0.068 4.806 4.740 -0.003 0.000 0.243 566 N C 0.410 175.360 175.510 -0.933 0.000 1.041 566 N CA 0.029 52.515 53.050 -0.941 0.000 0.940 566 N CB 0.759 38.754 38.487 -0.819 0.000 1.133 566 N HN 0.785 nan 8.380 nan 0.000 0.506 567 K N 2.784 122.814 120.400 -0.618 0.000 2.097 567 K HA -0.188 4.130 4.320 -0.003 0.000 0.206 567 K C 2.086 178.507 176.600 -0.298 0.000 1.049 567 K CA 1.874 57.961 56.287 -0.333 0.000 0.933 567 K CB 0.027 32.448 32.500 -0.133 0.000 0.717 567 K HN 0.571 nan 8.250 nan 0.000 0.442 568 K N 2.018 122.220 120.400 -0.331 0.000 2.057 568 K HA -0.135 4.183 4.320 -0.003 0.000 0.206 568 K C 1.789 178.243 176.600 -0.242 0.000 1.050 568 K CA 1.679 57.820 56.287 -0.245 0.000 0.935 568 K CB -0.411 31.950 32.500 -0.233 0.000 0.715 568 K HN 0.215 nan 8.250 nan 0.000 0.439 569 K N -0.397 119.809 120.400 -0.324 0.000 2.400 569 K HA 0.089 4.407 4.320 -0.003 0.000 0.194 569 K C -0.205 176.236 176.600 -0.264 0.000 1.033 569 K CA 0.203 56.331 56.287 -0.266 0.000 1.021 569 K CB 0.367 32.706 32.500 -0.268 0.000 0.808 569 K HN 0.357 nan 8.250 nan 0.000 0.505 570 K N 1.077 121.259 120.400 -0.363 0.000 3.077 570 K HA -0.244 4.074 4.320 -0.003 0.000 0.264 570 K C -0.557 175.908 176.600 -0.225 0.000 1.008 570 K CA 0.799 56.922 56.287 -0.274 0.000 0.740 570 K CB -1.421 31.046 32.500 -0.057 0.000 1.273 570 K HN 0.441 nan 8.250 nan 0.000 0.477 571 R N -1.968 118.253 120.500 -0.464 0.000 2.733 571 R HA 0.467 4.805 4.340 -0.003 0.000 0.272 571 R C -0.722 175.399 176.300 -0.298 0.000 1.029 571 R CA -1.293 54.677 56.100 -0.216 0.000 0.888 571 R CB 0.621 30.837 30.300 -0.140 0.000 1.251 571 R HN -0.143 nan 8.270 nan 0.000 0.464 572 M N 1.442 120.992 119.600 -0.082 0.000 2.245 572 M HA 0.286 4.764 4.480 -0.003 0.000 0.344 572 M C -0.554 175.639 176.300 -0.178 0.000 1.170 572 M CA 0.522 55.771 55.300 -0.084 0.000 1.135 572 M CB 0.110 32.662 32.600 -0.081 0.000 1.574 572 M HN 0.769 nan 8.290 nan 0.000 0.452 573 D N 0.622 120.933 120.400 -0.148 0.000 2.639 573 D HA 0.374 5.012 4.640 -0.003 0.000 0.271 573 D C -1.704 174.520 176.300 -0.127 0.000 1.254 573 D CA -0.370 53.530 54.000 -0.167 0.000 0.810 573 D CB 0.995 41.792 40.800 -0.005 0.000 1.351 573 D HN 0.322 nan 8.370 nan 0.000 0.427 574 Y N 1.080 121.469 120.300 0.149 0.000 2.377 574 Y HA 0.223 4.772 4.550 -0.003 0.000 0.330 574 Y C 0.174 176.062 175.900 -0.019 0.000 1.108 574 Y CA -0.293 57.871 58.100 0.107 0.000 1.308 574 Y CB 0.156 38.685 38.460 0.116 0.000 1.216 574 Y HN 0.249 nan 8.280 nan 0.000 0.518 575 Y N 3.454 123.661 120.300 -0.155 0.000 2.597 575 Y HA 0.128 4.676 4.550 -0.004 0.000 0.336 575 Y C -0.198 175.507 175.900 -0.326 0.000 1.216 575 Y CA 0.088 57.778 58.100 -0.682 0.000 1.463 575 Y CB 0.406 38.685 38.460 -0.302 0.000 1.303 575 Y HN 0.602 nan 8.280 nan 0.000 0.576 576 D N 3.083 122.755 120.400 -1.212 0.000 2.696 576 D HA 0.150 4.789 4.640 -0.003 0.000 0.251 576 D C 0.419 176.262 176.300 -0.763 0.000 1.188 576 D CA 0.022 53.678 54.000 -0.574 0.000 0.876 576 D CB 1.807 42.621 40.800 0.023 0.000 1.334 576 D HN 0.648 nan 8.370 nan 0.000 0.540 577 S N 2.930 118.339 115.700 -0.484 0.000 2.402 577 S HA -0.139 4.329 4.470 -0.003 0.000 0.229 577 S C 1.183 175.746 174.600 -0.062 0.000 1.021 577 S CA 0.543 58.630 58.200 -0.189 0.000 0.974 577 S CB -0.036 63.172 63.200 0.013 0.000 0.800 577 S HN 0.480 nan 8.310 nan 0.000 0.484 578 E N 1.451 121.591 120.200 -0.099 0.000 2.401 578 E HA -0.098 4.251 4.350 -0.003 0.000 0.199 578 E C 0.385 176.699 176.600 -0.477 0.000 1.023 578 E CA 0.840 57.089 56.400 -0.253 0.000 0.859 578 E CB -0.375 29.139 29.700 -0.310 0.000 0.780 578 E HN 0.798 nan 8.360 nan 0.000 0.523 579 H N -1.739 117.379 119.070 0.080 0.000 2.750 579 H HA 0.086 4.640 4.556 -0.004 0.000 0.239 579 H C 0.996 176.496 175.328 0.286 0.000 1.210 579 H CA -0.228 55.914 56.048 0.157 0.000 0.936 579 H CB -0.003 29.860 29.762 0.169 0.000 2.074 579 H HN 0.153 nan 8.280 nan 0.000 0.622 580 H N 2.273 121.490 119.070 0.247 0.000 2.330 580 H HA -0.182 4.372 4.556 -0.004 0.000 0.290 580 H C 1.444 177.044 175.328 0.454 0.000 1.111 580 H CA 2.219 58.505 56.048 0.396 0.000 1.226 580 H CB 0.478 30.428 29.762 0.313 0.000 1.355 580 H HN 0.198 nan 8.280 nan 0.000 0.485 581 E N -0.061 120.243 120.200 0.174 0.000 2.511 581 E HA -0.056 4.292 4.350 -0.003 0.000 0.196 581 E C 1.182 177.795 176.600 0.022 0.000 1.066 581 E CA 0.515 56.938 56.400 0.039 0.000 0.871 581 E CB 0.033 29.780 29.700 0.078 0.000 0.863 581 E HN 0.640 nan 8.360 nan 0.000 0.520 582 D N -0.355 120.063 120.400 0.030 0.000 2.224 582 D HA -0.036 4.602 4.640 -0.003 0.000 0.205 582 D C -0.059 176.019 176.300 -0.370 0.000 0.965 582 D CA 0.559 54.420 54.000 -0.232 0.000 0.852 582 D CB 0.048 40.571 40.800 -0.463 0.000 0.947 582 D HN 0.074 nan 8.370 nan 0.000 0.494 583 F N 1.132 121.051 119.950 -0.051 0.000 2.420 583 F HA 0.301 4.826 4.527 -0.004 0.000 0.342 583 F C 0.840 176.564 175.800 -0.126 0.000 1.113 583 F CA -0.705 57.224 58.000 -0.118 0.000 1.059 583 F CB 1.138 40.091 39.000 -0.079 0.000 1.128 583 F HN -0.386 nan 8.300 nan 0.000 0.475 584 E N 3.232 123.442 120.200 0.016 0.000 2.166 584 E HA 0.323 4.671 4.350 -0.003 0.000 0.275 584 E C -1.213 175.319 176.600 -0.114 0.000 0.941 584 E CA -0.584 55.832 56.400 0.026 0.000 0.784 584 E CB 1.568 31.290 29.700 0.036 0.000 1.115 584 E HN 0.331 nan 8.360 nan 0.000 0.399 585 F N 2.498 122.485 119.950 0.061 0.000 2.415 585 F HA 0.435 4.959 4.527 -0.004 0.000 0.348 585 F C 0.425 176.209 175.800 -0.026 0.000 1.119 585 F CA -0.708 57.317 58.000 0.041 0.000 1.069 585 F CB 0.877 39.895 39.000 0.029 0.000 1.124 585 F HN 0.207 nan 8.300 nan 0.000 0.472 586 I N 3.150 123.770 120.570 0.084 0.000 2.411 586 I HA 0.273 4.442 4.170 -0.003 0.000 0.284 586 I C -0.089 176.105 176.117 0.130 0.000 1.012 586 I CA -0.367 60.906 61.300 -0.046 0.000 1.119 586 I CB 1.405 39.109 38.000 -0.494 0.000 1.261 586 I HN 0.577 nan 8.210 nan 0.000 0.448 587 S N 3.402 119.188 115.700 0.143 0.000 2.681 587 S HA 0.455 4.923 4.470 -0.003 0.000 0.270 587 S C 1.370 176.099 174.600 0.215 0.000 1.209 587 S CA -0.169 58.151 58.200 0.200 0.000 0.988 587 S CB 1.422 64.710 63.200 0.146 0.000 1.006 587 S HN 0.738 nan 8.310 nan 0.000 0.558 588 G N 0.153 109.098 108.800 0.242 0.000 2.432 588 G HA2 -0.110 3.849 3.960 -0.003 0.000 0.219 588 G HA3 -0.110 3.849 3.960 -0.003 0.000 0.219 588 G C 1.161 176.166 174.900 0.175 0.000 1.135 588 G CA 1.162 46.415 45.100 0.255 0.000 0.767 588 G HN 0.711 nan 8.290 nan 0.000 0.550 589 T N 0.189 114.810 114.554 0.113 0.000 2.777 589 T HA -0.075 4.273 4.350 -0.003 0.000 0.266 589 T C 2.414 177.122 174.700 0.013 0.000 1.040 589 T CA 1.342 63.470 62.100 0.047 0.000 1.141 589 T CB -0.071 68.819 68.868 0.037 0.000 0.868 589 T HN 0.288 nan 8.240 nan 0.000 0.444 590 R N 0.505 121.024 120.500 0.033 0.000 2.120 590 R HA 0.120 4.458 4.340 -0.003 0.000 0.234 590 R C 2.349 178.647 176.300 -0.002 0.000 1.123 590 R CA 1.226 57.324 56.100 -0.004 0.000 0.975 590 R CB -0.314 29.978 30.300 -0.014 0.000 0.866 590 R HN 0.376 nan 8.270 nan 0.000 0.446 591 M N -0.618 119.032 119.600 0.083 0.000 2.099 591 M HA -0.147 4.331 4.480 -0.003 0.000 0.262 591 M C 2.429 178.740 176.300 0.018 0.000 1.067 591 M CA 1.728 57.166 55.300 0.230 0.000 1.124 591 M CB -0.222 32.674 32.600 0.494 0.000 1.353 591 M HN 0.124 nan 8.290 nan 0.000 0.410 592 R N 0.757 121.060 120.500 -0.329 0.000 2.083 592 R HA -0.223 4.115 4.340 -0.003 0.000 0.237 592 R C 2.186 178.218 176.300 -0.445 0.000 1.137 592 R CA 2.034 57.594 56.100 -0.900 0.000 0.951 592 R CB -0.243 29.678 30.300 -0.632 0.000 0.851 592 R HN 0.277 nan 8.270 nan 0.000 0.434 593 K N 0.599 120.871 120.400 -0.212 0.000 2.032 593 K HA -0.155 4.163 4.320 -0.003 0.000 0.209 593 K C 2.172 178.726 176.600 -0.076 0.000 1.048 593 K CA 1.487 57.699 56.287 -0.124 0.000 0.927 593 K CB -0.215 32.237 32.500 -0.079 0.000 0.712 593 K HN 0.223 nan 8.250 nan 0.000 0.441 594 L N 0.646 121.849 121.223 -0.034 0.000 2.013 594 L HA -0.232 4.107 4.340 -0.003 0.000 0.212 594 L C 2.713 179.655 176.870 0.121 0.000 1.073 594 L CA 1.546 56.401 54.840 0.025 0.000 0.753 594 L CB -0.644 41.426 42.059 0.019 0.000 0.890 594 L HN 0.419 nan 8.230 nan 0.000 0.432 595 A N -0.356 122.567 122.820 0.172 0.000 1.902 595 A HA -0.248 4.070 4.320 -0.003 0.000 0.217 595 A C 2.377 179.979 177.584 0.030 0.000 1.181 595 A CA 1.628 53.770 52.037 0.175 0.000 0.623 595 A CB -0.574 18.465 19.000 0.064 0.000 0.818 595 A HN 0.331 nan 8.150 nan 0.000 0.443 596 R N -0.140 120.321 120.500 -0.065 0.000 2.127 596 R HA -0.135 4.203 4.340 -0.003 0.000 0.238 596 R C 1.134 177.418 176.300 -0.026 0.000 1.134 596 R CA 1.678 57.739 56.100 -0.065 0.000 0.975 596 R CB -0.145 30.096 30.300 -0.098 0.000 0.865 596 R HN 0.645 nan 8.270 nan 0.000 0.447 597 E N -1.294 118.900 120.200 -0.010 0.000 2.437 597 E HA 0.106 4.454 4.350 -0.003 0.000 0.189 597 E C 0.343 176.953 176.600 0.018 0.000 1.054 597 E CA 0.311 56.709 56.400 -0.004 0.000 0.874 597 E CB 0.809 30.500 29.700 -0.016 0.000 1.011 597 E HN 0.561 nan 8.360 nan 0.000 0.474 598 G N 1.771 110.598 108.800 0.045 0.000 2.176 598 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.252 598 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.252 598 G C 0.036 174.986 174.900 0.083 0.000 1.024 598 G CA 0.049 45.188 45.100 0.065 0.000 0.755 598 G HN 0.169 nan 8.290 nan 0.000 0.507 599 Q N -0.426 119.435 119.800 0.102 0.000 2.266 599 Q HA 0.537 4.875 4.340 -0.003 0.000 0.261 599 Q C 0.109 176.163 176.000 0.090 0.000 0.985 599 Q CA -0.388 55.444 55.803 0.050 0.000 0.873 599 Q CB 1.782 30.502 28.738 -0.029 0.000 1.306 599 Q HN 0.412 nan 8.270 nan 0.000 0.447 600 K N 1.950 122.301 120.400 -0.081 0.000 2.138 600 K HA 0.500 4.818 4.320 -0.003 0.000 0.263 600 K C -2.277 173.978 176.600 -0.574 0.000 0.965 600 K CA -1.664 54.404 56.287 -0.365 0.000 0.868 600 K CB 1.006 33.404 32.500 -0.169 0.000 1.083 600 K HN 0.317 nan 8.250 nan 0.000 0.443 601 P HA 0.176 nan 4.420 nan 0.000 0.274 601 P C -2.528 174.458 177.300 -0.524 0.000 1.246 601 P CA -1.272 61.369 63.100 -0.765 0.000 0.795 601 P CB -0.260 30.913 31.700 -0.879 0.000 1.006 602 P HA -0.020 nan 4.420 nan 0.000 0.269 602 P C -0.086 177.012 177.300 -0.337 0.000 1.217 602 P CA 0.049 62.853 63.100 -0.494 0.000 0.783 602 P CB 0.399 31.597 31.700 -0.837 0.000 0.898 603 E N 0.655 120.763 120.200 -0.153 0.000 2.417 603 E HA 0.134 4.482 4.350 -0.003 0.000 0.261 603 E C 0.983 177.621 176.600 0.064 0.000 1.000 603 E CA 0.756 57.137 56.400 -0.032 0.000 0.919 603 E CB -0.571 29.134 29.700 0.007 0.000 0.955 603 E HN 0.790 nan 8.360 nan 0.000 0.455 604 G N 4.323 113.159 108.800 0.060 0.000 2.176 604 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.253 604 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.253 604 G C 0.350 175.328 174.900 0.129 0.000 0.979 604 G CA 0.312 45.479 45.100 0.111 0.000 0.641 604 G HN 0.656 nan 8.290 nan 0.000 0.530 605 F N 0.567 120.448 119.950 -0.115 0.000 2.187 605 F HA 0.617 5.143 4.527 -0.001 0.000 0.295 605 F C 1.117 176.876 175.800 -0.069 0.000 1.091 605 F CA 1.727 59.623 58.000 -0.174 0.000 1.308 605 F CB 0.165 38.911 39.000 -0.423 0.000 1.030 605 F HN 0.236 nan 8.300 nan 0.000 0.487 606 M N 0.133 119.702 119.600 -0.051 0.000 2.413 606 M HA 0.522 5.000 4.480 -0.003 0.000 0.287 606 M C -1.057 175.281 176.300 0.063 0.000 1.186 606 M CA -0.860 54.422 55.300 -0.031 0.000 0.927 606 M CB 1.866 34.554 32.600 0.146 0.000 1.715 606 M HN -0.039 nan 8.290 nan 0.000 0.478 607 A N 5.660 128.516 122.820 0.060 0.000 2.580 607 A HA 0.250 4.568 4.320 -0.003 0.000 0.244 607 A C -2.221 175.448 177.584 0.141 0.000 1.045 607 A CA -0.650 51.433 52.037 0.077 0.000 0.761 607 A CB -0.764 18.273 19.000 0.062 0.000 0.962 607 A HN 0.725 nan 8.150 nan 0.000 0.512 608 P HA -0.196 nan 4.420 nan 0.000 0.216 608 P C 1.543 178.966 177.300 0.204 0.000 1.153 608 P CA 1.629 64.832 63.100 0.172 0.000 0.858 608 P CB 0.159 31.924 31.700 0.110 0.000 0.789 609 K N -0.570 119.914 120.400 0.139 0.000 2.057 609 K HA -0.115 4.203 4.320 -0.003 0.000 0.207 609 K C 1.996 178.673 176.600 0.129 0.000 1.049 609 K CA 1.440 57.796 56.287 0.116 0.000 0.931 609 K CB -0.523 32.026 32.500 0.081 0.000 0.714 609 K HN -0.019 nan 8.250 nan 0.000 0.440 610 A N 1.154 124.064 122.820 0.150 0.000 1.898 610 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 610 A C 1.956 179.665 177.584 0.208 0.000 1.181 610 A CA 1.082 53.212 52.037 0.156 0.000 0.620 610 A CB -1.042 18.051 19.000 0.155 0.000 0.819 610 A HN 0.711 nan 8.150 nan 0.000 0.442 611 W N 1.217 122.572 121.300 0.091 0.000 2.335 611 W HA -0.208 4.449 4.660 -0.005 0.000 0.311 611 W C 1.832 178.403 176.519 0.086 0.000 1.213 611 W CA 2.258 59.669 57.345 0.110 0.000 1.274 611 W CB -0.566 28.965 29.460 0.118 0.000 1.148 611 W HN 0.367 nan 8.180 nan 0.000 0.498 612 T N 1.351 115.941 114.554 0.060 0.000 2.684 612 T HA -0.231 4.117 4.350 -0.003 0.000 0.267 612 T C 1.813 176.449 174.700 -0.106 0.000 1.036 612 T CA 2.255 64.328 62.100 -0.046 0.000 1.148 612 T CB -0.833 68.071 68.868 0.060 0.000 0.863 612 T HN 0.010 nan 8.240 nan 0.000 0.436 613 V N 1.480 121.378 119.914 -0.027 0.000 2.282 613 V HA -0.172 3.946 4.120 -0.003 0.000 0.249 613 V C 2.512 178.531 176.094 -0.125 0.000 1.057 613 V CA 1.569 63.884 62.300 0.026 0.000 1.032 613 V CB -0.735 31.140 31.823 0.086 0.000 0.645 613 V HN 0.438 nan 8.190 nan 0.000 0.447 614 L N 0.487 121.535 121.223 -0.293 0.000 2.017 614 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 614 L C 2.916 179.291 176.870 -0.826 0.000 1.073 614 L CA 2.290 56.772 54.840 -0.596 0.000 0.745 614 L CB -1.037 40.685 42.059 -0.561 0.000 0.894 614 L HN 0.649 nan 8.230 nan 0.000 0.432 615 T N -3.242 110.868 114.554 -0.740 0.000 2.759 615 T HA -0.252 4.096 4.350 -0.003 0.000 0.269 615 T C 1.548 176.051 174.700 -0.329 0.000 1.042 615 T CA 1.585 63.406 62.100 -0.465 0.000 1.140 615 T CB -0.364 68.273 68.868 -0.386 0.000 0.864 615 T HN 0.392 nan 8.240 nan 0.000 0.455 616 E N -0.058 119.963 120.200 -0.298 0.000 2.106 616 E HA -0.077 4.271 4.350 -0.003 0.000 0.192 616 E C 1.877 178.122 176.600 -0.590 0.000 0.984 616 E CA 1.218 57.485 56.400 -0.222 0.000 0.806 616 E CB -0.317 29.420 29.700 0.061 0.000 0.750 616 E HN 0.717 nan 8.360 nan 0.000 0.458 617 Y N 0.450 120.048 120.300 -1.170 0.000 2.133 617 Y HA -0.285 4.263 4.550 -0.003 0.000 0.287 617 Y C 1.746 177.110 175.900 -0.893 0.000 1.134 617 Y CA 1.490 58.563 58.100 -1.712 0.000 1.133 617 Y CB -0.556 36.890 38.460 -1.689 0.000 0.987 617 Y HN 0.014 nan 8.280 nan 0.000 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621 L CA 0.203 54.913 54.840 -0.217 0.000 0.962 621 L CB -0.624 41.252 42.059 -0.305 0.000 1.161 621 L HN 0.392 nan 8.230 nan 0.000 0.427 622 E N 0.000 120.145 120.200 -0.091 0.000 2.725 622 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 622 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 622 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 622 E HN 0.000 nan 8.360 nan 0.000 0.440