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 3ebe_1_C DATA FIRST_RESID 231 DATA SEQUENCE PVGQQYHVEK FSGLRIRKPR VSSSEMERKM NGRKLIRLAQ LQNKIATEKL DATA SEQUENCE EEEDWVTFGV IVKKITPXXX XXXXXFSIWR LNDLKDLDKY ISLFLFGDVH DATA SEQUENCE KEHWKTDQGT VIGLLNANPM XXXXGTDEVC LSVDNPQKVL LMGDAVDLGT DATA SEQUENCE CKARKKNGDP CTQMVNLNDC EYCQYHVQAQ YKKVSSKRA 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 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P C 0.000 177.316 177.300 0.027 0.000 1.155 231 P CA 0.000 63.113 63.100 0.022 0.000 0.800 231 P CB 0.000 31.724 31.700 0.040 0.000 0.726 232 V N 1.141 121.064 119.914 0.016 0.000 0.682 232 V HA -0.387 3.735 4.120 0.003 0.000 0.092 232 V C 2.060 178.153 176.094 -0.002 0.000 0.919 232 V CA 1.862 64.165 62.300 0.004 0.000 3.126 232 V CB -2.050 29.772 31.823 -0.002 0.000 0.271 232 V HN 0.621 nan 8.190 nan 0.000 0.224 233 G N 0.618 109.410 108.800 -0.013 0.000 2.484 233 G HA2 -0.096 3.866 3.960 0.003 0.000 0.218 233 G HA3 -0.096 3.866 3.960 0.003 0.000 0.218 233 G C 0.606 175.470 174.900 -0.060 0.000 1.130 233 G CA 0.862 45.942 45.100 -0.034 0.000 0.784 233 G HN 0.893 nan 8.290 nan 0.000 0.543 234 Q N 0.593 120.368 119.800 -0.042 0.000 2.247 234 Q HA 0.029 4.371 4.340 0.003 0.000 0.288 234 Q C 1.785 177.658 176.000 -0.211 0.000 1.079 234 Q CA 0.025 55.771 55.803 -0.094 0.000 0.932 234 Q CB 0.447 29.181 28.738 -0.007 0.000 1.133 234 Q HN 0.703 nan 8.270 nan 0.000 0.377 235 Q N 3.263 122.833 119.800 -0.384 0.000 2.250 235 Q HA -0.033 4.309 4.340 0.003 0.000 0.200 235 Q C -0.455 175.005 176.000 -0.901 0.000 0.941 235 Q CA 0.784 56.205 55.803 -0.637 0.000 0.872 235 Q CB 0.265 28.536 28.738 -0.779 0.000 0.965 235 Q HN 0.598 nan 8.270 nan 0.000 0.480 236 Y N 0.019 120.071 120.300 -0.413 0.000 2.499 236 Y HA 0.521 5.073 4.550 0.003 0.000 0.347 236 Y C -0.693 174.819 175.900 -0.646 0.000 0.987 236 Y CA -1.454 56.345 58.100 -0.502 0.000 1.044 236 Y CB 1.682 40.012 38.460 -0.216 0.000 1.245 236 Y HN 0.041 nan 8.280 nan 0.000 0.461 237 H N -0.530 118.627 119.070 0.145 0.000 2.747 237 H HA 0.513 5.071 4.556 0.003 0.000 0.371 237 H C -0.869 174.479 175.328 0.034 0.000 1.161 237 H CA -1.512 54.572 56.048 0.059 0.000 1.167 237 H CB 1.622 31.400 29.762 0.026 0.000 1.732 237 H HN 0.538 nan 8.280 nan 0.000 0.544 238 V N 0.127 120.106 119.914 0.109 0.000 2.521 238 V HA 0.180 4.302 4.120 0.003 0.000 0.286 238 V C 0.300 176.402 176.094 0.014 0.000 1.034 238 V CA -0.722 61.597 62.300 0.031 0.000 1.045 238 V CB 0.246 32.068 31.823 -0.002 0.000 0.974 238 V HN 0.937 nan 8.190 nan 0.000 0.480 239 E N 4.270 124.462 120.200 -0.014 0.000 2.360 239 E HA 0.177 4.529 4.350 0.003 0.000 0.269 239 E C 0.961 177.490 176.600 -0.118 0.000 1.022 239 E CA 0.121 56.496 56.400 -0.040 0.000 0.887 239 E CB 1.251 30.939 29.700 -0.021 0.000 0.990 239 E HN 0.809 nan 8.360 nan 0.000 0.426 240 K N 2.557 122.850 120.400 -0.179 0.000 2.032 240 K HA -0.250 4.072 4.320 0.003 0.000 0.218 240 K C 1.121 177.475 176.600 -0.411 0.000 1.054 240 K CA 2.109 58.175 56.287 -0.368 0.000 0.941 240 K CB -0.226 31.893 32.500 -0.635 0.000 0.720 240 K HN 0.619 nan 8.250 nan 0.000 0.449 241 F N 0.508 120.340 119.950 -0.198 0.000 2.147 241 F HA -0.058 4.471 4.527 0.003 0.000 0.291 241 F C 2.836 178.340 175.800 -0.493 0.000 1.093 241 F CA 1.266 59.101 58.000 -0.274 0.000 1.263 241 F CB -0.676 38.178 39.000 -0.244 0.000 1.036 241 F HN 0.183 nan 8.300 nan 0.000 0.481 242 S N -0.318 115.002 115.700 -0.633 0.000 2.447 242 S HA 0.095 4.567 4.470 0.003 0.000 0.233 242 S C 1.958 176.445 174.600 -0.188 0.000 1.006 242 S CA 0.757 58.624 58.200 -0.554 0.000 0.957 242 S CB -0.794 62.087 63.200 -0.532 0.000 0.773 242 S HN 0.657 nan 8.310 nan 0.000 0.507 243 G N 0.663 109.373 108.800 -0.151 0.000 2.155 243 G HA2 -0.226 3.735 3.960 0.003 0.000 0.257 243 G HA3 -0.226 3.735 3.960 0.003 0.000 0.257 243 G C -0.134 174.727 174.900 -0.064 0.000 0.983 243 G CA 0.640 45.689 45.100 -0.084 0.000 0.676 243 G HN 0.595 nan 8.290 nan 0.000 0.528 244 L N -0.647 120.530 121.223 -0.077 0.000 2.333 244 L HA 0.645 4.987 4.340 0.003 0.000 0.269 244 L C 0.779 177.616 176.870 -0.054 0.000 1.010 244 L CA -1.297 53.507 54.840 -0.060 0.000 0.818 244 L CB 1.527 43.550 42.059 -0.059 0.000 1.306 244 L HN -0.001 nan 8.230 nan 0.000 0.430 245 R N 2.299 122.762 120.500 -0.061 0.000 2.298 245 R HA 0.543 4.885 4.340 0.003 0.000 0.310 245 R C -0.930 175.292 176.300 -0.130 0.000 1.068 245 R CA -0.268 55.790 56.100 -0.069 0.000 0.957 245 R CB 0.812 31.067 30.300 -0.075 0.000 1.003 245 R HN 0.463 nan 8.270 nan 0.000 0.454 246 I N 2.750 123.268 120.570 -0.086 0.000 2.406 246 I HA 0.307 4.479 4.170 0.003 0.000 0.290 246 I C 0.376 176.434 176.117 -0.099 0.000 0.999 246 I CA -0.780 60.464 61.300 -0.094 0.000 1.124 246 I CB 1.841 39.826 38.000 -0.025 0.000 1.289 246 I HN 0.354 nan 8.210 nan 0.000 0.441 247 R N 6.589 126.983 120.500 -0.177 0.000 2.298 247 R HA 0.218 4.560 4.340 0.003 0.000 0.310 247 R C -0.386 175.917 176.300 0.004 0.000 1.068 247 R CA -0.287 55.757 56.100 -0.093 0.000 0.957 247 R CB 0.427 30.626 30.300 -0.169 0.000 1.003 247 R HN 0.554 nan 8.270 nan 0.000 0.454 248 K N 2.812 123.255 120.400 0.071 0.000 3.974 248 K HA -0.119 4.203 4.320 0.003 0.000 0.280 248 K C -2.295 174.330 176.600 0.042 0.000 0.949 248 K CA 0.170 56.490 56.287 0.055 0.000 0.817 248 K CB -1.160 31.360 32.500 0.034 0.000 1.535 248 K HN 0.577 nan 8.250 nan 0.000 0.444 249 P HA -0.010 nan 4.420 nan 0.000 0.269 249 P C -0.035 177.292 177.300 0.046 0.000 1.209 249 P CA 0.066 63.196 63.100 0.050 0.000 0.776 249 P CB 0.721 32.462 31.700 0.069 0.000 0.876 250 R N 0.737 121.262 120.500 0.043 0.000 2.254 250 R HA 0.198 4.540 4.340 0.003 0.000 0.193 250 R C -0.006 176.322 176.300 0.046 0.000 0.929 250 R CA 0.247 56.372 56.100 0.041 0.000 1.038 250 R CB 0.449 30.772 30.300 0.038 0.000 1.009 250 R HN 0.293 nan 8.270 nan 0.000 0.512 251 V N 1.969 121.916 119.914 0.054 0.000 2.409 251 V HA 0.193 4.315 4.120 0.003 0.000 0.291 251 V C 0.237 176.368 176.094 0.061 0.000 1.020 251 V CA -1.032 61.303 62.300 0.058 0.000 0.848 251 V CB 1.566 33.431 31.823 0.070 0.000 0.990 251 V HN 0.247 nan 8.190 nan 0.000 0.430 252 S N 3.484 119.216 115.700 0.053 0.000 2.589 252 S HA 0.113 4.584 4.470 0.003 0.000 0.265 252 S C 1.367 176.006 174.600 0.065 0.000 1.342 252 S CA 0.256 58.486 58.200 0.050 0.000 1.005 252 S CB 1.054 64.277 63.200 0.039 0.000 0.909 252 S HN 0.653 nan 8.310 nan 0.000 0.555 253 S N 1.528 117.263 115.700 0.060 0.000 2.387 253 S HA -0.158 4.314 4.470 0.003 0.000 0.230 253 S C 2.262 176.918 174.600 0.093 0.000 1.035 253 S CA 1.659 59.906 58.200 0.078 0.000 1.014 253 S CB -0.839 62.385 63.200 0.041 0.000 0.836 253 S HN 0.991 nan 8.310 nan 0.000 0.466 254 S N 1.248 116.986 115.700 0.064 0.000 2.414 254 S HA -0.002 4.470 4.470 0.003 0.000 0.227 254 S C 1.575 176.209 174.600 0.057 0.000 1.022 254 S CA 0.759 58.994 58.200 0.059 0.000 0.958 254 S CB -0.305 62.918 63.200 0.040 0.000 0.797 254 S HN 0.538 nan 8.310 nan 0.000 0.493 255 E N 0.628 120.860 120.200 0.053 0.000 2.072 255 E HA -0.025 4.327 4.350 0.003 0.000 0.191 255 E C 2.148 178.774 176.600 0.043 0.000 0.985 255 E CA 1.278 57.704 56.400 0.043 0.000 0.801 255 E CB -0.182 29.542 29.700 0.040 0.000 0.750 255 E HN 0.389 nan 8.360 nan 0.000 0.452 256 M N 0.496 120.141 119.600 0.075 0.000 2.159 256 M HA -0.143 4.339 4.480 0.003 0.000 0.263 256 M C 2.129 178.432 176.300 0.006 0.000 1.063 256 M CA 1.372 56.713 55.300 0.068 0.000 1.110 256 M CB -0.580 32.139 32.600 0.198 0.000 1.374 256 M HN -0.008 nan 8.290 nan 0.000 0.411 257 E N 0.302 120.575 120.200 0.122 0.000 2.047 257 E HA -0.124 4.228 4.350 0.003 0.000 0.191 257 E C 2.055 178.675 176.600 0.034 0.000 0.987 257 E CA 1.452 57.936 56.400 0.140 0.000 0.799 257 E CB -0.014 29.786 29.700 0.168 0.000 0.752 257 E HN 0.368 nan 8.360 nan 0.000 0.449 258 R N 0.130 120.645 120.500 0.025 0.000 2.091 258 R HA -0.083 4.259 4.340 0.003 0.000 0.238 258 R C 2.340 178.623 176.300 -0.029 0.000 1.136 258 R CA 1.348 57.451 56.100 0.004 0.000 0.959 258 R CB -0.185 30.121 30.300 0.010 0.000 0.856 258 R HN -0.013 nan 8.270 nan 0.000 0.437 259 K N 0.066 120.437 120.400 -0.048 0.000 2.063 259 K HA -0.083 4.239 4.320 0.003 0.000 0.208 259 K C 1.865 178.387 176.600 -0.129 0.000 1.048 259 K CA 1.241 57.481 56.287 -0.079 0.000 0.928 259 K CB 0.029 32.486 32.500 -0.072 0.000 0.713 259 K HN 0.180 nan 8.250 nan 0.000 0.442 260 M N 0.293 119.768 119.600 -0.208 0.000 2.514 260 M HA -0.016 4.465 4.480 0.003 0.000 0.258 260 M C 0.664 176.896 176.300 -0.115 0.000 1.119 260 M CA 0.086 55.220 55.300 -0.277 0.000 1.111 260 M CB -0.945 31.212 32.600 -0.739 0.000 1.390 260 M HN 0.074 nan 8.290 nan 0.000 0.475 261 N N 1.336 120.001 118.700 -0.059 0.000 2.411 261 N HA 0.031 4.773 4.740 0.003 0.000 0.261 261 N C 0.997 176.505 175.510 -0.004 0.000 1.248 261 N CA 1.182 54.229 53.050 -0.004 0.000 0.885 261 N CB 0.480 38.973 38.487 0.009 0.000 1.062 261 N HN 0.519 nan 8.380 nan 0.000 0.471 262 G N 2.787 111.597 108.800 0.017 0.000 2.168 262 G HA2 -0.283 3.679 3.960 0.003 0.000 0.263 262 G HA3 -0.283 3.679 3.960 0.003 0.000 0.263 262 G C 0.101 175.013 174.900 0.020 0.000 0.977 262 G CA 0.174 45.285 45.100 0.019 0.000 0.659 262 G HN 0.645 nan 8.290 nan 0.000 0.533 263 R N -0.299 120.209 120.500 0.014 0.000 2.787 263 R HA 0.564 4.906 4.340 0.003 0.000 0.271 263 R C -0.004 176.335 176.300 0.065 0.000 0.993 263 R CA -0.862 55.253 56.100 0.025 0.000 0.993 263 R CB 1.362 31.650 30.300 -0.020 0.000 1.155 263 R HN 0.178 nan 8.270 nan 0.000 0.486 264 K N 2.360 122.824 120.400 0.107 0.000 2.248 264 K HA 0.199 4.521 4.320 0.003 0.000 0.281 264 K C -0.579 176.120 176.600 0.165 0.000 1.054 264 K CA -0.354 56.011 56.287 0.130 0.000 0.903 264 K CB 0.695 33.270 32.500 0.124 0.000 1.077 264 K HN 0.471 nan 8.250 nan 0.000 0.474 265 L N 7.141 128.461 121.223 0.160 0.000 2.385 265 L HA 0.291 4.633 4.340 0.003 0.000 0.281 265 L C -0.884 176.087 176.870 0.169 0.000 1.106 265 L CA -0.207 54.753 54.840 0.200 0.000 0.856 265 L CB 0.212 42.434 42.059 0.272 0.000 1.186 265 L HN 0.663 nan 8.230 nan 0.000 0.453 266 I N 4.853 125.522 120.570 0.165 0.000 2.378 266 I HA 0.351 4.523 4.170 0.003 0.000 0.291 266 I C 0.022 176.199 176.117 0.100 0.000 0.992 266 I CA -0.989 60.357 61.300 0.077 0.000 1.154 266 I CB 1.492 39.453 38.000 -0.064 0.000 1.315 266 I HN 0.509 nan 8.210 nan 0.000 0.448 267 R N 3.225 123.773 120.500 0.080 0.000 2.594 267 R HA 0.125 4.467 4.340 0.003 0.000 0.272 267 R C 0.844 177.170 176.300 0.044 0.000 1.074 267 R CA -0.432 55.721 56.100 0.088 0.000 1.105 267 R CB 0.236 30.575 30.300 0.065 0.000 1.008 267 R HN 0.524 nan 8.270 nan 0.000 0.472 268 L N 2.689 123.950 121.223 0.063 0.000 2.051 268 L HA -0.246 4.096 4.340 0.003 0.000 0.214 268 L C 1.783 178.659 176.870 0.010 0.000 1.076 268 L CA 2.523 57.388 54.840 0.042 0.000 0.758 268 L CB -0.714 41.376 42.059 0.052 0.000 0.890 268 L HN 0.880 nan 8.230 nan 0.000 0.433 269 A N -1.909 120.915 122.820 0.007 0.000 2.070 269 A HA -0.238 4.084 4.320 0.003 0.000 0.220 269 A C 2.112 179.687 177.584 -0.015 0.000 1.159 269 A CA 1.658 53.694 52.037 -0.002 0.000 0.656 269 A CB -0.415 18.585 19.000 0.000 0.000 0.800 269 A HN 0.597 nan 8.150 nan 0.000 0.453 270 Q N -0.910 118.872 119.800 -0.031 0.000 2.392 270 Q HA 0.312 4.654 4.340 0.003 0.000 0.203 270 Q C 1.629 177.570 176.000 -0.098 0.000 0.917 270 Q CA 0.011 55.781 55.803 -0.055 0.000 0.939 270 Q CB -0.030 28.675 28.738 -0.055 0.000 1.063 270 Q HN 0.671 nan 8.270 nan 0.000 0.516 271 L N 0.167 121.324 121.223 -0.109 0.000 2.083 271 L HA -0.252 4.090 4.340 0.003 0.000 0.209 271 L C 2.474 179.271 176.870 -0.122 0.000 1.083 271 L CA 1.475 56.213 54.840 -0.170 0.000 0.752 271 L CB -0.254 41.720 42.059 -0.142 0.000 0.899 271 L HN 0.363 nan 8.230 nan 0.000 0.433 272 Q N 0.308 120.070 119.800 -0.064 0.000 2.050 272 Q HA -0.215 4.127 4.340 0.003 0.000 0.202 272 Q C 1.925 177.896 176.000 -0.049 0.000 0.980 272 Q CA 1.881 57.660 55.803 -0.040 0.000 0.840 272 Q CB -0.000 28.730 28.738 -0.013 0.000 0.898 272 Q HN 0.566 nan 8.270 nan 0.000 0.424 273 N N -0.469 118.200 118.700 -0.051 0.000 2.166 273 N HA -0.136 4.606 4.740 0.003 0.000 0.186 273 N C 1.624 177.095 175.510 -0.066 0.000 1.019 273 N CA 0.747 53.768 53.050 -0.048 0.000 0.856 273 N CB 0.100 38.562 38.487 -0.041 0.000 0.993 273 N HN 0.109 nan 8.380 nan 0.000 0.426 274 K N 1.043 121.383 120.400 -0.101 0.000 2.097 274 K HA -0.038 4.284 4.320 0.003 0.000 0.205 274 K C 1.951 178.480 176.600 -0.117 0.000 1.050 274 K CA 0.718 56.926 56.287 -0.132 0.000 0.938 274 K CB -0.190 32.175 32.500 -0.224 0.000 0.718 274 K HN 0.296 nan 8.250 nan 0.000 0.442 275 I N 0.860 121.365 120.570 -0.108 0.000 2.233 275 I HA -0.204 3.968 4.170 0.003 0.000 0.243 275 I C 2.473 178.562 176.117 -0.046 0.000 1.093 275 I CA 0.997 62.253 61.300 -0.074 0.000 1.380 275 I CB -0.395 37.570 38.000 -0.059 0.000 1.067 275 I HN 0.009 nan 8.210 nan 0.000 0.413 276 A N 0.147 122.943 122.820 -0.041 0.000 1.940 276 A HA -0.183 4.139 4.320 0.003 0.000 0.219 276 A C 2.169 179.737 177.584 -0.027 0.000 1.176 276 A CA 2.278 54.299 52.037 -0.028 0.000 0.631 276 A CB -0.985 18.001 19.000 -0.023 0.000 0.814 276 A HN 0.418 nan 8.150 nan 0.000 0.446 277 T N 0.138 114.672 114.554 -0.034 0.000 3.188 277 T HA 0.226 4.578 4.350 0.003 0.000 0.250 277 T C -0.111 174.572 174.700 -0.029 0.000 1.077 277 T CA 0.408 62.491 62.100 -0.029 0.000 0.967 277 T CB -0.397 68.452 68.868 -0.031 0.000 1.006 277 T HN 0.679 nan 8.240 nan 0.000 0.552 278 E N 1.159 121.341 120.200 -0.031 0.000 2.269 278 E HA -0.210 4.142 4.350 0.003 0.000 0.223 278 E C 0.526 177.111 176.600 -0.025 0.000 1.244 278 E CA 0.147 56.532 56.400 -0.025 0.000 0.713 278 E CB -0.577 29.114 29.700 -0.014 0.000 1.178 278 E HN 0.231 nan 8.360 nan 0.000 0.370 279 K N -0.300 120.074 120.400 -0.043 0.000 2.413 279 K HA 0.174 4.496 4.320 0.003 0.000 0.204 279 K C 1.159 177.725 176.600 -0.057 0.000 1.041 279 K CA -0.108 56.154 56.287 -0.041 0.000 1.082 279 K CB 0.548 33.022 32.500 -0.044 0.000 0.871 279 K HN 0.173 nan 8.250 nan 0.000 0.535 280 L N 1.406 122.581 121.223 -0.079 0.000 2.121 280 L HA 0.018 4.360 4.340 0.003 0.000 0.200 280 L C 2.309 179.211 176.870 0.054 0.000 1.077 280 L CA 1.737 56.489 54.840 -0.145 0.000 0.766 280 L CB -0.271 41.640 42.059 -0.247 0.000 0.931 280 L HN 0.122 nan 8.230 nan 0.000 0.452 281 E N 0.624 120.885 120.200 0.101 0.000 2.208 281 E HA -0.323 4.029 4.350 0.003 0.000 0.202 281 E C 1.702 178.380 176.600 0.129 0.000 1.014 281 E CA 2.115 58.603 56.400 0.146 0.000 0.819 281 E CB -0.358 29.393 29.700 0.084 0.000 0.735 281 E HN 0.743 nan 8.360 nan 0.000 0.469 282 E N -0.157 120.096 120.200 0.089 0.000 2.481 282 E HA 0.019 4.371 4.350 0.003 0.000 0.195 282 E C -0.011 176.646 176.600 0.095 0.000 1.047 282 E CA 0.214 56.657 56.400 0.072 0.000 0.867 282 E CB 0.057 29.782 29.700 0.042 0.000 0.858 282 E HN 0.308 nan 8.360 nan 0.000 0.513 283 E N 1.066 121.360 120.200 0.156 0.000 2.202 283 E HA 0.156 4.508 4.350 0.003 0.000 0.272 283 E C -1.164 175.595 176.600 0.265 0.000 0.951 283 E CA -0.826 55.686 56.400 0.188 0.000 0.813 283 E CB 1.267 31.068 29.700 0.168 0.000 1.151 283 E HN -0.028 nan 8.360 nan 0.000 0.398 284 D N 4.005 124.498 120.400 0.155 0.000 2.411 284 D HA 0.088 4.730 4.640 0.003 0.000 0.225 284 D C -1.181 175.177 176.300 0.098 0.000 1.156 284 D CA -0.405 53.633 54.000 0.062 0.000 0.874 284 D CB 0.210 41.017 40.800 0.012 0.000 1.034 284 D HN 0.368 nan 8.370 nan 0.000 0.502 285 W N 2.850 124.128 121.300 -0.037 0.000 2.882 285 W HA 0.682 5.343 4.660 0.003 0.000 0.345 285 W C -1.746 174.719 176.519 -0.089 0.000 1.125 285 W CA -1.084 56.232 57.345 -0.048 0.000 1.167 285 W CB 0.378 29.819 29.460 -0.032 0.000 1.431 285 W HN -0.064 nan 8.180 nan 0.000 0.543 286 V N 1.526 121.517 119.914 0.129 0.000 2.789 286 V HA 0.618 4.740 4.120 0.003 0.000 0.311 286 V C -0.288 175.845 176.094 0.065 0.000 1.073 286 V CA -0.556 61.668 62.300 -0.126 0.000 0.921 286 V CB 1.292 32.943 31.823 -0.286 0.000 1.009 286 V HN 0.709 nan 8.190 nan 0.000 0.426 287 T N 2.656 117.167 114.554 -0.073 0.000 2.907 287 T HA 0.834 5.186 4.350 0.003 0.000 0.290 287 T C -1.607 172.813 174.700 -0.466 0.000 1.066 287 T CA -0.264 61.802 62.100 -0.057 0.000 1.012 287 T CB 1.247 70.252 68.868 0.227 0.000 1.184 287 T HN 0.338 nan 8.240 nan 0.000 0.522 288 F N 0.249 120.276 119.950 0.128 0.000 2.563 288 F HA 0.770 5.299 4.527 0.003 0.000 0.316 288 F C 0.762 176.608 175.800 0.077 0.000 1.076 288 F CA -0.465 57.590 58.000 0.092 0.000 0.921 288 F CB 2.634 41.684 39.000 0.083 0.000 1.209 288 F HN 0.777 nan 8.300 nan 0.000 0.462 289 G N 0.438 109.383 108.800 0.241 0.000 2.698 289 G HA2 0.533 4.495 3.960 0.003 0.000 0.293 289 G HA3 0.533 4.495 3.960 0.003 0.000 0.293 289 G C -2.231 172.732 174.900 0.104 0.000 1.437 289 G CA -0.852 44.335 45.100 0.145 0.000 0.852 289 G HN 0.754 nan 8.290 nan 0.000 0.499 290 V N 0.994 120.939 119.914 0.051 0.000 2.547 290 V HA 0.709 4.830 4.120 0.003 0.000 0.299 290 V C 0.032 176.113 176.094 -0.022 0.000 1.040 290 V CA -1.079 61.221 62.300 0.001 0.000 0.913 290 V CB 1.232 33.042 31.823 -0.022 0.000 0.992 290 V HN 0.643 nan 8.190 nan 0.000 0.449 291 I N 6.518 127.016 120.570 -0.119 0.000 2.483 291 I HA 0.108 4.280 4.170 0.003 0.000 0.291 291 I C 1.236 177.281 176.117 -0.120 0.000 1.112 291 I CA 0.239 61.421 61.300 -0.196 0.000 1.350 291 I CB 1.131 38.803 38.000 -0.547 0.000 1.419 291 I HN 0.751 nan 8.210 nan 0.000 0.523 292 V N 2.472 122.373 119.914 -0.021 0.000 3.307 292 V HA 0.242 4.364 4.120 0.003 0.000 0.253 292 V C 0.532 176.624 176.094 -0.003 0.000 1.149 292 V CA 0.568 62.877 62.300 0.015 0.000 1.112 292 V CB -0.312 31.582 31.823 0.118 0.000 0.777 292 V HN 0.741 nan 8.190 nan 0.000 0.464 293 K N 0.650 121.043 120.400 -0.013 0.000 2.557 293 K HA 0.515 4.837 4.320 0.003 0.000 0.257 293 K C -1.318 175.275 176.600 -0.011 0.000 0.933 293 K CA -0.430 55.846 56.287 -0.018 0.000 0.820 293 K CB 2.010 34.508 32.500 -0.003 0.000 1.330 293 K HN 0.261 nan 8.250 nan 0.000 0.432 294 K N 4.055 124.448 120.400 -0.011 0.000 2.206 294 K HA 0.514 4.836 4.320 0.003 0.000 0.264 294 K C -0.560 176.085 176.600 0.075 0.000 0.967 294 K CA -0.881 55.450 56.287 0.073 0.000 0.844 294 K CB 1.208 33.743 32.500 0.058 0.000 1.099 294 K HN 0.375 nan 8.250 nan 0.000 0.441 295 I N 2.967 123.588 120.570 0.085 0.000 2.362 295 I HA 0.271 4.443 4.170 0.003 0.000 0.289 295 I C -0.541 175.563 176.117 -0.022 0.000 0.994 295 I CA -0.453 60.848 61.300 0.001 0.000 1.158 295 I CB 1.351 39.312 38.000 -0.064 0.000 1.315 295 I HN 0.593 nan 8.210 nan 0.000 0.451 296 T N 6.297 120.837 114.554 -0.024 0.000 3.170 296 T HA 0.527 4.879 4.350 0.003 0.000 0.315 296 T C -1.957 172.669 174.700 -0.124 0.000 0.967 296 T CA -0.807 61.247 62.100 -0.077 0.000 1.024 296 T CB 1.925 70.865 68.868 0.120 0.000 1.018 296 T HN 0.424 nan 8.240 nan 0.000 0.449 307 S N 0.609 116.247 115.700 -0.103 0.000 2.697 307 S HA 0.912 5.384 4.470 0.003 0.000 0.289 307 S C -1.344 173.107 174.600 -0.249 0.000 1.149 307 S CA -0.939 57.157 58.200 -0.174 0.000 0.850 307 S CB 2.297 65.581 63.200 0.141 0.000 1.151 307 S HN 0.800 nan 8.310 nan 0.000 0.491 308 I N 0.887 121.316 120.570 -0.235 0.000 2.466 308 I HA 0.432 4.604 4.170 0.003 0.000 0.289 308 I C -1.562 174.613 176.117 0.096 0.000 1.026 308 I CA -0.370 60.730 61.300 -0.334 0.000 1.078 308 I CB 1.592 39.275 38.000 -0.528 0.000 1.249 308 I HN 0.546 nan 8.210 nan 0.000 0.429 309 W N 5.049 126.272 121.300 -0.130 0.000 2.475 309 W HA 0.526 5.188 4.660 0.003 0.000 0.317 309 W C 0.126 176.637 176.519 -0.013 0.000 1.046 309 W CA -1.189 56.131 57.345 -0.042 0.000 1.215 309 W CB 1.217 30.674 29.460 -0.005 0.000 1.335 309 W HN 0.348 nan 8.180 nan 0.000 0.471 310 R N 3.221 123.845 120.500 0.206 0.000 2.221 310 R HA 0.577 4.919 4.340 0.003 0.000 0.327 310 R C -0.728 175.705 176.300 0.222 0.000 1.033 310 R CA -0.200 56.011 56.100 0.185 0.000 0.887 310 R CB 0.341 30.706 30.300 0.108 0.000 1.057 310 R HN 0.514 nan 8.270 nan 0.000 0.455 311 L N 3.536 124.911 121.223 0.253 0.000 2.334 311 L HA 0.517 4.859 4.340 0.003 0.000 0.276 311 L C -0.475 176.478 176.870 0.139 0.000 1.014 311 L CA -0.927 54.027 54.840 0.190 0.000 0.815 311 L CB 2.073 44.243 42.059 0.184 0.000 1.268 311 L HN 0.677 nan 8.230 nan 0.000 0.428 312 N N -0.316 118.398 118.700 0.024 0.000 2.287 312 N HA 0.186 4.928 4.740 0.003 0.000 0.289 312 N C -0.244 175.229 175.510 -0.062 0.000 1.066 312 N CA -0.559 52.397 53.050 -0.157 0.000 0.841 312 N CB 1.644 39.905 38.487 -0.376 0.000 1.599 312 N HN 0.651 nan 8.380 nan 0.000 0.476 313 D N 4.076 124.445 120.400 -0.051 0.000 2.349 313 D HA 0.017 4.659 4.640 0.003 0.000 0.224 313 D C 0.713 177.008 176.300 -0.010 0.000 1.029 313 D CA 0.231 54.239 54.000 0.014 0.000 0.879 313 D CB -0.225 40.613 40.800 0.063 0.000 0.906 313 D HN 0.655 nan 8.370 nan 0.000 0.528 314 L N -1.759 119.435 121.223 -0.049 0.000 4.232 314 L HA -0.280 4.062 4.340 0.003 0.000 0.415 314 L C 1.076 177.931 176.870 -0.026 0.000 1.168 314 L CA 0.683 55.498 54.840 -0.041 0.000 0.966 314 L CB -0.869 41.171 42.059 -0.031 0.000 2.052 314 L HN 0.145 nan 8.230 nan 0.000 0.887 315 K N -0.817 119.569 120.400 -0.024 0.000 2.412 315 K HA 0.202 4.524 4.320 0.003 0.000 0.201 315 K C 0.610 177.202 176.600 -0.013 0.000 1.275 315 K CA 0.365 56.647 56.287 -0.009 0.000 0.910 315 K CB 0.276 32.778 32.500 0.004 0.000 1.346 315 K HN 0.143 nan 8.250 nan 0.000 0.490 316 D N 1.645 122.029 120.400 -0.027 0.000 2.499 316 D HA 0.129 4.771 4.640 0.003 0.000 0.225 316 D C 0.739 176.991 176.300 -0.081 0.000 1.124 316 D CA -0.132 53.847 54.000 -0.035 0.000 0.938 316 D CB 0.674 41.458 40.800 -0.027 0.000 1.014 316 D HN -0.114 nan 8.370 nan 0.000 0.517 317 L N 2.698 123.883 121.223 -0.065 0.000 2.362 317 L HA -0.013 4.329 4.340 0.003 0.000 0.219 317 L C 2.356 179.152 176.870 -0.123 0.000 1.134 317 L CA 1.915 56.697 54.840 -0.096 0.000 0.807 317 L CB -0.092 41.953 42.059 -0.025 0.000 0.927 317 L HN 0.489 nan 8.230 nan 0.000 0.447 318 D N -1.663 118.702 120.400 -0.059 0.000 2.348 318 D HA 0.005 4.647 4.640 0.003 0.000 0.211 318 D C 0.942 177.243 176.300 0.003 0.000 0.998 318 D CA 0.394 54.406 54.000 0.020 0.000 0.873 318 D CB 0.035 40.866 40.800 0.051 0.000 0.925 318 D HN -0.014 nan 8.370 nan 0.000 0.524 319 K N 0.452 120.776 120.400 -0.127 0.000 2.234 319 K HA 0.533 4.855 4.320 0.003 0.000 0.277 319 K C -1.515 174.946 176.600 -0.231 0.000 1.038 319 K CA -0.427 55.815 56.287 -0.076 0.000 0.888 319 K CB 0.944 33.420 32.500 -0.040 0.000 1.091 319 K HN 0.425 nan 8.250 nan 0.000 0.467 320 Y N 1.836 122.164 120.300 0.047 0.000 2.524 320 Y HA 0.533 5.085 4.550 0.004 0.000 0.344 320 Y C 0.578 176.519 175.900 0.068 0.000 1.012 320 Y CA -1.236 56.899 58.100 0.058 0.000 1.068 320 Y CB 1.745 40.238 38.460 0.054 0.000 1.249 320 Y HN 0.459 nan 8.280 nan 0.000 0.468 321 I N -1.728 118.992 120.570 0.249 0.000 2.892 321 I HA 0.795 4.967 4.170 0.003 0.000 0.306 321 I C -1.002 175.250 176.117 0.224 0.000 1.078 321 I CA -0.804 60.620 61.300 0.206 0.000 1.032 321 I CB 2.517 40.614 38.000 0.162 0.000 1.229 321 I HN 0.353 nan 8.210 nan 0.000 0.435 322 S N 3.910 119.742 115.700 0.220 0.000 2.433 322 S HA 0.598 5.070 4.470 0.003 0.000 0.310 322 S C -0.703 174.054 174.600 0.262 0.000 1.097 322 S CA -0.473 57.857 58.200 0.216 0.000 1.103 322 S CB 1.270 64.611 63.200 0.235 0.000 0.992 322 S HN 0.537 nan 8.310 nan 0.000 0.469 323 L N 4.497 125.837 121.223 0.194 0.000 2.282 323 L HA 0.624 4.966 4.340 0.003 0.000 0.288 323 L C -1.548 175.317 176.870 -0.008 0.000 1.033 323 L CA -0.217 54.719 54.840 0.160 0.000 0.807 323 L CB 0.161 42.296 42.059 0.127 0.000 1.209 323 L HN 0.453 nan 8.230 nan 0.000 0.423 324 F N 5.799 125.641 119.950 -0.180 0.000 2.405 324 F HA 0.453 4.982 4.527 0.003 0.000 0.355 324 F C -0.363 175.096 175.800 -0.569 0.000 1.121 324 F CA -0.441 57.319 58.000 -0.400 0.000 1.112 324 F CB 1.116 39.778 39.000 -0.565 0.000 1.126 324 F HN 0.222 nan 8.300 nan 0.000 0.481 325 L N 5.100 126.066 121.223 -0.428 0.000 2.264 325 L HA 0.426 4.768 4.340 0.003 0.000 0.289 325 L C -0.731 176.014 176.870 -0.210 0.000 1.044 325 L CA -0.045 54.604 54.840 -0.318 0.000 0.807 325 L CB 0.117 41.959 42.059 -0.361 0.000 1.192 325 L HN 0.305 nan 8.230 nan 0.000 0.425 326 F N 1.037 121.052 119.950 0.109 0.000 2.561 326 F HA 0.745 5.274 4.527 0.003 0.000 0.321 326 F C 1.168 177.017 175.800 0.081 0.000 1.065 326 F CA -0.238 57.817 58.000 0.092 0.000 0.934 326 F CB 1.551 40.565 39.000 0.024 0.000 1.215 326 F HN 0.645 nan 8.300 nan 0.000 0.471 327 G N 2.171 111.148 108.800 0.294 0.000 2.665 327 G HA2 -0.406 3.556 3.960 0.003 0.000 0.326 327 G HA3 -0.406 3.556 3.960 0.003 0.000 0.326 327 G C 0.977 175.971 174.900 0.157 0.000 1.231 327 G CA 0.920 46.120 45.100 0.167 0.000 0.992 327 G HN 0.562 nan 8.290 nan 0.000 0.549 328 D N 0.014 120.481 120.400 0.111 0.000 2.144 328 D HA -0.018 4.624 4.640 0.003 0.000 0.199 328 D C 2.606 178.948 176.300 0.071 0.000 0.984 328 D CA 1.911 55.957 54.000 0.077 0.000 0.834 328 D CB -0.480 40.348 40.800 0.047 0.000 0.955 328 D HN 0.658 nan 8.370 nan 0.000 0.465 329 V N 0.322 120.297 119.914 0.101 0.000 2.358 329 V HA -0.211 3.911 4.120 0.003 0.000 0.246 329 V C 2.206 178.368 176.094 0.114 0.000 1.047 329 V CA 1.863 64.226 62.300 0.105 0.000 1.035 329 V CB -0.373 31.520 31.823 0.116 0.000 0.658 329 V HN 0.333 nan 8.190 nan 0.000 0.452 330 H N 1.140 120.245 119.070 0.058 0.000 2.290 330 H HA -0.203 4.355 4.556 0.003 0.000 0.298 330 H C 2.277 177.734 175.328 0.216 0.000 1.087 330 H CA 2.619 58.717 56.048 0.084 0.000 1.291 330 H CB -0.143 29.633 29.762 0.023 0.000 1.369 330 H HN 0.513 nan 8.280 nan 0.000 0.492 331 K N 0.144 120.648 120.400 0.173 0.000 2.074 331 K HA -0.216 4.106 4.320 0.003 0.000 0.209 331 K C 2.333 179.007 176.600 0.123 0.000 1.048 331 K CA 1.907 58.304 56.287 0.182 0.000 0.926 331 K CB -0.117 32.466 32.500 0.138 0.000 0.713 331 K HN 0.350 nan 8.250 nan 0.000 0.444 332 E N -0.090 120.091 120.200 -0.031 0.000 2.076 332 E HA -0.114 4.237 4.350 0.003 0.000 0.190 332 E C 1.604 178.069 176.600 -0.226 0.000 0.979 332 E CA 0.946 57.214 56.400 -0.220 0.000 0.807 332 E CB 0.282 29.688 29.700 -0.490 0.000 0.761 332 E HN 0.343 nan 8.360 nan 0.000 0.454 333 H N -1.290 117.831 119.070 0.085 0.000 2.827 333 H HA 0.021 4.579 4.556 0.003 0.000 0.269 333 H C 1.333 176.801 175.328 0.233 0.000 1.031 333 H CA 0.515 56.648 56.048 0.142 0.000 1.202 333 H CB -0.276 29.573 29.762 0.144 0.000 1.511 333 H HN 0.457 nan 8.280 nan 0.000 0.517 334 W N 2.534 123.842 121.300 0.014 0.000 2.421 334 W HA -0.052 4.610 4.660 0.002 0.000 0.270 334 W C 0.367 176.967 176.519 0.135 0.000 1.233 334 W CA 0.458 57.806 57.345 0.005 0.000 1.226 334 W CB -0.394 28.735 29.460 -0.551 0.000 1.121 334 W HN 0.022 nan 8.180 nan 0.000 0.579 335 K N 0.893 121.035 120.400 -0.430 0.000 2.374 335 K HA 0.070 4.392 4.320 0.003 0.000 0.196 335 K C 0.544 177.014 176.600 -0.217 0.000 1.023 335 K CA 0.209 56.161 56.287 -0.558 0.000 1.103 335 K CB 0.013 32.040 32.500 -0.787 0.000 0.848 335 K HN -0.183 nan 8.250 nan 0.000 0.528 336 T N 2.975 117.505 114.554 -0.040 0.000 2.849 336 T HA -0.062 4.290 4.350 0.003 0.000 0.289 336 T C -0.044 174.543 174.700 -0.190 0.000 1.010 336 T CA 0.259 62.318 62.100 -0.068 0.000 1.161 336 T CB 0.139 69.004 68.868 -0.004 0.000 0.989 336 T HN 0.088 nan 8.240 nan 0.000 0.523 337 D N 3.125 123.422 120.400 -0.172 0.000 2.533 337 D HA -0.037 4.605 4.640 0.003 0.000 0.236 337 D C 0.681 176.836 176.300 -0.242 0.000 1.137 337 D CA 0.192 54.087 54.000 -0.175 0.000 0.867 337 D CB 0.442 41.162 40.800 -0.133 0.000 1.170 337 D HN 0.399 nan 8.370 nan 0.000 0.474 338 Q N 1.207 120.879 119.800 -0.212 0.000 2.333 338 Q HA 0.101 4.443 4.340 0.003 0.000 0.299 338 Q C 0.918 176.816 176.000 -0.170 0.000 1.067 338 Q CA 1.133 56.809 55.803 -0.210 0.000 0.943 338 Q CB 0.516 29.170 28.738 -0.141 0.000 1.233 338 Q HN 0.798 nan 8.270 nan 0.000 0.401 339 G N 3.037 111.737 108.800 -0.167 0.000 2.157 339 G HA2 -0.224 3.738 3.960 0.003 0.000 0.248 339 G HA3 -0.224 3.738 3.960 0.003 0.000 0.248 339 G C 0.048 174.870 174.900 -0.130 0.000 0.979 339 G CA 0.378 45.403 45.100 -0.124 0.000 0.650 339 G HN 0.653 nan 8.290 nan 0.000 0.529 340 T N 0.961 115.411 114.554 -0.174 0.000 2.869 340 T HA 0.492 4.843 4.350 0.003 0.000 0.295 340 T C 0.696 175.333 174.700 -0.104 0.000 0.987 340 T CA -0.184 61.828 62.100 -0.146 0.000 1.109 340 T CB 2.253 71.010 68.868 -0.186 0.000 0.932 340 T HN 0.467 nan 8.240 nan 0.000 0.518 341 V N 5.506 125.392 119.914 -0.047 0.000 2.498 341 V HA 0.446 4.568 4.120 0.003 0.000 0.279 341 V C 0.412 176.540 176.094 0.057 0.000 1.048 341 V CA -0.533 61.777 62.300 0.016 0.000 0.967 341 V CB 0.140 31.979 31.823 0.026 0.000 0.988 341 V HN 0.788 nan 8.190 nan 0.000 0.473 342 I N 1.586 122.224 120.570 0.113 0.000 2.785 342 I HA 0.980 5.152 4.170 0.003 0.000 0.302 342 I C 0.250 176.490 176.117 0.204 0.000 1.069 342 I CA -0.754 60.625 61.300 0.131 0.000 1.045 342 I CB 2.345 40.416 38.000 0.118 0.000 1.236 342 I HN 0.602 nan 8.210 nan 0.000 0.429 343 G N 4.097 112.964 108.800 0.111 0.000 2.356 343 G HA2 0.602 4.564 3.960 0.003 0.000 0.322 343 G HA3 0.602 4.564 3.960 0.003 0.000 0.322 343 G C -1.481 173.306 174.900 -0.188 0.000 1.125 343 G CA -0.509 44.479 45.100 -0.187 0.000 0.885 343 G HN 0.598 nan 8.290 nan 0.000 0.467 344 L N 2.225 123.287 121.223 -0.268 0.000 2.356 344 L HA 0.758 5.100 4.340 0.003 0.000 0.277 344 L C -1.190 175.455 176.870 -0.376 0.000 0.996 344 L CA -0.810 53.913 54.840 -0.195 0.000 0.822 344 L CB 1.708 43.745 42.059 -0.037 0.000 1.256 344 L HN 0.355 nan 8.230 nan 0.000 0.413 345 L N 5.542 126.488 121.223 -0.461 0.000 2.356 345 L HA 0.570 4.912 4.340 0.003 0.000 0.277 345 L C 0.299 176.635 176.870 -0.891 0.000 0.996 345 L CA -0.450 53.972 54.840 -0.697 0.000 0.822 345 L CB 1.641 43.444 42.059 -0.427 0.000 1.256 345 L HN 0.663 nan 8.230 nan 0.000 0.413 346 N N 1.177 118.877 118.700 -1.666 0.000 2.721 346 N HA -0.197 4.545 4.740 0.003 0.000 0.249 346 N C -0.028 175.243 175.510 -0.398 0.000 1.072 346 N CA 0.973 53.378 53.050 -1.074 0.000 0.710 346 N CB -0.616 37.534 38.487 -0.561 0.000 0.993 346 N HN 0.781 nan 8.380 nan 0.000 0.547 347 A N 0.401 123.047 122.820 -0.291 0.000 2.445 347 A HA 0.346 4.668 4.320 0.003 0.000 0.242 347 A C 0.552 178.292 177.584 0.260 0.000 1.075 347 A CA -0.086 52.006 52.037 0.092 0.000 0.777 347 A CB 0.254 19.377 19.000 0.205 0.000 1.013 347 A HN 0.427 nan 8.150 nan 0.000 0.493 348 N N 2.170 120.965 118.700 0.158 0.000 2.455 348 N HA 0.451 5.193 4.740 0.003 0.000 0.280 348 N C -2.858 172.722 175.510 0.117 0.000 1.055 348 N CA -1.127 52.004 53.050 0.135 0.000 0.961 348 N CB 0.884 39.421 38.487 0.083 0.000 1.121 348 N HN 0.384 nan 8.380 nan 0.000 0.476 349 P HA 0.038 nan 4.420 nan 0.000 0.268 349 P C -0.519 176.789 177.300 0.013 0.000 1.205 349 P CA 0.326 63.456 63.100 0.050 0.000 0.771 349 P CB 0.669 32.386 31.700 0.027 0.000 0.858 356 T N 0.282 114.852 114.554 0.027 0.000 3.003 356 T HA 0.364 4.716 4.350 0.003 0.000 0.354 356 T C -1.052 173.668 174.700 0.034 0.000 1.651 356 T CA -0.464 61.656 62.100 0.033 0.000 1.103 356 T CB 1.648 70.542 68.868 0.044 0.000 1.450 356 T HN 0.250 nan 8.240 nan 0.000 0.484 357 D N 1.925 122.346 120.400 0.035 0.000 2.336 357 D HA 0.095 4.737 4.640 0.003 0.000 0.228 357 D C 0.042 176.373 176.300 0.052 0.000 1.120 357 D CA 0.054 54.077 54.000 0.038 0.000 0.839 357 D CB 0.566 41.386 40.800 0.033 0.000 0.932 357 D HN 0.405 nan 8.370 nan 0.000 0.509 358 E N 1.083 121.321 120.200 0.063 0.000 2.259 358 E HA 0.123 4.475 4.350 0.003 0.000 0.281 358 E C -0.088 176.568 176.600 0.093 0.000 1.037 358 E CA -0.339 56.114 56.400 0.088 0.000 0.854 358 E CB 2.301 32.062 29.700 0.101 0.000 1.051 358 E HN -0.113 nan 8.360 nan 0.000 0.409 359 V N 4.265 124.237 119.914 0.097 0.000 2.479 359 V HA -0.021 4.101 4.120 0.003 0.000 0.281 359 V C 0.266 176.438 176.094 0.129 0.000 1.031 359 V CA -0.125 62.228 62.300 0.088 0.000 1.038 359 V CB 0.270 32.136 31.823 0.070 0.000 0.981 359 V HN 0.713 nan 8.190 nan 0.000 0.478 360 C N 6.867 126.236 119.300 0.115 0.000 2.379 360 C HA 0.786 5.248 4.460 0.003 0.000 0.323 360 C C -0.050 175.008 174.990 0.113 0.000 1.262 360 C CA -0.849 58.265 59.018 0.161 0.000 1.581 360 C CB 0.553 28.346 27.740 0.088 0.000 2.221 360 C HN 0.762 nan 8.230 nan 0.000 0.497 361 L N 2.726 124.057 121.223 0.179 0.000 2.371 361 L HA 0.781 5.123 4.340 0.003 0.000 0.262 361 L C 0.056 177.024 176.870 0.164 0.000 1.006 361 L CA -0.096 54.834 54.840 0.151 0.000 0.818 361 L CB 2.190 44.363 42.059 0.190 0.000 1.354 361 L HN 0.763 nan 8.230 nan 0.000 0.415 362 S N 0.436 116.214 115.700 0.131 0.000 2.568 362 S HA 0.918 5.390 4.470 0.003 0.000 0.293 362 S C -0.737 173.933 174.600 0.117 0.000 1.089 362 S CA -0.711 57.573 58.200 0.141 0.000 0.945 362 S CB 2.109 65.471 63.200 0.270 0.000 1.077 362 S HN 0.531 nan 8.310 nan 0.000 0.485 363 V N -0.410 119.557 119.914 0.088 0.000 2.914 363 V HA 0.672 4.794 4.120 0.003 0.000 0.314 363 V C -0.447 175.713 176.094 0.110 0.000 1.084 363 V CA -0.806 61.531 62.300 0.062 0.000 0.963 363 V CB 1.888 33.708 31.823 -0.004 0.000 1.025 363 V HN 0.975 nan 8.190 nan 0.000 0.432 364 D N 0.934 121.383 120.400 0.082 0.000 2.470 364 D HA 0.078 4.720 4.640 0.003 0.000 0.238 364 D C 0.425 176.761 176.300 0.060 0.000 1.054 364 D CA 0.288 54.339 54.000 0.085 0.000 0.896 364 D CB 0.038 40.868 40.800 0.050 0.000 1.118 364 D HN 0.529 nan 8.370 nan 0.000 0.497 365 N N 1.214 119.936 118.700 0.037 0.000 2.424 365 N HA 0.205 4.947 4.740 0.003 0.000 0.271 365 N C -2.068 173.472 175.510 0.050 0.000 0.985 365 N CA -1.935 51.132 53.050 0.027 0.000 0.921 365 N CB 2.460 40.946 38.487 -0.001 0.000 1.149 365 N HN -0.295 nan 8.380 nan 0.000 0.492 366 P HA -0.056 nan 4.420 nan 0.000 0.222 366 P C 0.749 178.170 177.300 0.202 0.000 1.147 366 P CA 0.904 64.099 63.100 0.157 0.000 0.790 366 P CB 0.521 32.245 31.700 0.039 0.000 0.780 367 Q N -0.246 119.605 119.800 0.086 0.000 2.437 367 Q HA -0.044 4.297 4.340 0.003 0.000 0.210 367 Q C 1.547 177.542 176.000 -0.009 0.000 0.972 367 Q CA 1.118 56.949 55.803 0.045 0.000 0.903 367 Q CB -0.632 28.111 28.738 0.010 0.000 0.967 367 Q HN 0.256 nan 8.270 nan 0.000 0.486 368 K N -1.094 119.290 120.400 -0.026 0.000 2.487 368 K HA 0.118 4.440 4.320 0.003 0.000 0.192 368 K C -0.483 176.049 176.600 -0.114 0.000 1.027 368 K CA 0.089 56.315 56.287 -0.102 0.000 1.054 368 K CB 0.831 33.260 32.500 -0.119 0.000 0.824 368 K HN -0.093 nan 8.250 nan 0.000 0.510 369 V N 2.530 122.395 119.914 -0.082 0.000 2.350 369 V HA 0.220 4.342 4.120 0.003 0.000 0.285 369 V C -0.666 175.344 176.094 -0.141 0.000 1.014 369 V CA -0.705 61.506 62.300 -0.147 0.000 0.831 369 V CB 1.826 33.471 31.823 -0.297 0.000 1.000 369 V HN 0.160 nan 8.190 nan 0.000 0.433 370 L N 6.652 127.831 121.223 -0.074 0.000 2.276 370 L HA 0.558 4.900 4.340 0.003 0.000 0.286 370 L C -0.583 176.296 176.870 0.015 0.000 1.024 370 L CA -0.469 54.360 54.840 -0.017 0.000 0.826 370 L CB 1.439 43.499 42.059 0.003 0.000 1.211 370 L HN 0.553 nan 8.230 nan 0.000 0.422 371 L N 5.591 126.824 121.223 0.017 0.000 2.319 371 L HA 0.219 4.561 4.340 0.003 0.000 0.280 371 L C 0.923 177.823 176.870 0.049 0.000 1.099 371 L CA 0.074 54.932 54.840 0.031 0.000 0.828 371 L CB 1.312 43.392 42.059 0.036 0.000 1.150 371 L HN 0.775 nan 8.230 nan 0.000 0.442 372 M N 1.804 121.436 119.600 0.053 0.000 2.730 372 M HA 0.323 4.805 4.480 0.003 0.000 0.258 372 M C 0.833 177.151 176.300 0.030 0.000 1.279 372 M CA 0.462 55.798 55.300 0.061 0.000 1.183 372 M CB 0.744 33.402 32.600 0.097 0.000 1.291 372 M HN 0.858 nan 8.290 nan 0.000 0.518 373 G N 0.116 108.919 108.800 0.005 0.000 2.362 373 G HA2 -0.018 3.944 3.960 0.003 0.000 0.288 373 G HA3 -0.018 3.944 3.960 0.003 0.000 0.288 373 G C -2.166 172.706 174.900 -0.045 0.000 1.305 373 G CA -0.977 44.114 45.100 -0.015 0.000 0.910 373 G HN 0.135 nan 8.290 nan 0.000 0.518 374 D N 0.393 120.754 120.400 -0.064 0.000 2.351 374 D HA 0.564 5.206 4.640 0.003 0.000 0.251 374 D C 0.783 177.014 176.300 -0.115 0.000 1.137 374 D CA 0.771 54.716 54.000 -0.091 0.000 0.879 374 D CB 1.324 42.068 40.800 -0.094 0.000 1.181 374 D HN 0.901 nan 8.370 nan 0.000 0.448 375 A N 3.672 126.427 122.820 -0.109 0.000 2.475 375 A HA 0.214 4.536 4.320 0.003 0.000 0.293 375 A C 1.621 179.109 177.584 -0.160 0.000 1.252 375 A CA -0.151 51.815 52.037 -0.118 0.000 0.920 375 A CB -0.157 18.792 19.000 -0.084 0.000 1.125 375 A HN 0.686 nan 8.150 nan 0.000 0.528 376 V N 0.519 120.288 119.914 -0.242 0.000 2.594 376 V HA -0.112 4.010 4.120 0.003 0.000 0.253 376 V C 0.873 176.845 176.094 -0.204 0.000 1.069 376 V CA 2.446 64.551 62.300 -0.326 0.000 1.082 376 V CB -0.354 31.049 31.823 -0.699 0.000 0.680 376 V HN 0.696 nan 8.190 nan 0.000 0.469 377 D N 0.320 120.630 120.400 -0.150 0.000 2.369 377 D HA 0.211 4.852 4.640 0.003 0.000 0.211 377 D C 0.644 176.903 176.300 -0.069 0.000 1.077 377 D CA -0.149 53.794 54.000 -0.095 0.000 0.842 377 D CB 0.503 41.258 40.800 -0.075 0.000 0.947 377 D HN 0.503 nan 8.370 nan 0.000 0.509 378 L N 1.518 122.698 121.223 -0.072 0.000 2.500 378 L HA 0.391 4.733 4.340 0.003 0.000 0.272 378 L C 0.415 177.257 176.870 -0.046 0.000 1.149 378 L CA 0.620 55.428 54.840 -0.052 0.000 0.897 378 L CB 0.356 42.383 42.059 -0.054 0.000 1.178 378 L HN -0.018 nan 8.230 nan 0.000 0.473 379 G N 2.610 111.390 108.800 -0.033 0.000 2.749 379 G HA2 0.634 4.596 3.960 0.003 0.000 0.300 379 G HA3 0.634 4.596 3.960 0.003 0.000 0.300 379 G C -1.084 173.805 174.900 -0.018 0.000 1.352 379 G CA 0.004 45.086 45.100 -0.032 0.000 0.789 379 G HN 0.711 nan 8.290 nan 0.000 0.509 380 T N -2.904 111.637 114.554 -0.021 0.000 2.912 380 T HA 0.470 4.822 4.350 0.003 0.000 0.288 380 T C 0.328 175.014 174.700 -0.023 0.000 1.030 380 T CA -0.556 61.539 62.100 -0.008 0.000 1.020 380 T CB 1.166 70.033 68.868 -0.003 0.000 1.056 380 T HN 1.212 nan 8.240 nan 0.000 0.480 381 C N 3.789 123.092 119.300 0.006 0.000 2.502 381 C HA 0.165 4.627 4.460 0.003 0.000 0.404 381 C C 1.983 176.927 174.990 -0.076 0.000 1.409 381 C CA 0.181 59.195 59.018 -0.007 0.000 1.648 381 C CB -0.919 26.897 27.740 0.126 0.000 2.571 381 C HN 1.154 nan 8.230 nan 0.000 0.601 382 K N 4.601 124.876 120.400 -0.209 0.000 2.418 382 K HA 0.237 4.559 4.320 0.003 0.000 0.195 382 K C 0.731 177.239 176.600 -0.153 0.000 1.035 382 K CA 0.714 56.872 56.287 -0.216 0.000 1.003 382 K CB 0.020 32.325 32.500 -0.326 0.000 0.793 382 K HN 0.718 nan 8.250 nan 0.000 0.494 383 A N 1.387 124.136 122.820 -0.118 0.000 2.280 383 A HA 0.355 4.677 4.320 0.003 0.000 0.268 383 A C -0.453 177.029 177.584 -0.170 0.000 1.111 383 A CA -0.698 51.280 52.037 -0.098 0.000 0.814 383 A CB 0.625 19.535 19.000 -0.151 0.000 1.093 383 A HN 0.233 nan 8.150 nan 0.000 0.498 384 R N -0.068 120.320 120.500 -0.187 0.000 2.637 384 R HA 0.433 4.775 4.340 0.003 0.000 0.291 384 R C -0.449 175.790 176.300 -0.101 0.000 0.963 384 R CA -0.853 55.182 56.100 -0.108 0.000 0.901 384 R CB 1.454 31.729 30.300 -0.042 0.000 1.160 384 R HN 0.877 nan 8.270 nan 0.000 0.457 385 K N 1.446 121.850 120.400 0.006 0.000 2.234 385 K HA 0.146 4.468 4.320 0.003 0.000 0.251 385 K C 1.153 177.803 176.600 0.082 0.000 1.011 385 K CA -0.366 55.983 56.287 0.102 0.000 0.889 385 K CB 0.420 32.971 32.500 0.086 0.000 1.011 385 K HN 0.339 nan 8.250 nan 0.000 0.505 386 K N 1.424 121.891 120.400 0.111 0.000 2.280 386 K HA -0.154 4.168 4.320 0.003 0.000 0.202 386 K C 1.036 177.667 176.600 0.052 0.000 1.047 386 K CA 1.180 57.519 56.287 0.086 0.000 0.942 386 K CB -0.211 32.345 32.500 0.094 0.000 0.739 386 K HN 0.655 nan 8.250 nan 0.000 0.457 387 N N -0.659 118.066 118.700 0.043 0.000 2.235 387 N HA -0.008 4.734 4.740 0.003 0.000 0.209 387 N C 0.946 176.469 175.510 0.021 0.000 1.122 387 N CA 0.843 53.910 53.050 0.028 0.000 0.845 387 N CB 1.020 39.521 38.487 0.024 0.000 1.004 387 N HN 0.210 nan 8.380 nan 0.000 0.499 388 G N 0.968 109.780 108.800 0.021 0.000 2.254 388 G HA2 -0.265 3.697 3.960 0.003 0.000 0.225 388 G HA3 -0.265 3.697 3.960 0.003 0.000 0.225 388 G C -0.376 174.528 174.900 0.006 0.000 1.003 388 G CA 0.262 45.369 45.100 0.012 0.000 0.622 388 G HN 0.635 nan 8.290 nan 0.000 0.507 389 D N 1.557 121.962 120.400 0.009 0.000 2.411 389 D HA 0.566 5.208 4.640 0.003 0.000 0.251 389 D C -2.520 173.781 176.300 0.002 0.000 1.201 389 D CA -1.855 52.148 54.000 0.005 0.000 0.996 389 D CB 0.070 40.874 40.800 0.006 0.000 1.101 389 D HN 0.230 nan 8.370 nan 0.000 0.504 390 P HA 0.085 nan 4.420 nan 0.000 0.271 390 P C -0.419 176.889 177.300 0.013 0.000 1.218 390 P CA -0.652 62.445 63.100 -0.005 0.000 0.780 390 P CB 0.492 32.188 31.700 -0.007 0.000 0.901 391 C N 2.895 122.206 119.300 0.019 0.000 2.593 391 C HA 0.216 4.678 4.460 0.003 0.000 0.409 391 C C 1.956 176.976 174.990 0.049 0.000 1.304 391 C CA 0.658 59.721 59.018 0.075 0.000 2.007 391 C CB -0.850 26.981 27.740 0.151 0.000 2.614 391 C HN 0.780 nan 8.230 nan 0.000 0.585 392 T N 1.818 116.400 114.554 0.048 0.000 3.022 392 T HA 0.100 4.452 4.350 0.003 0.000 0.250 392 T C 0.566 175.288 174.700 0.036 0.000 1.060 392 T CA 0.031 62.147 62.100 0.027 0.000 1.013 392 T CB -0.088 68.788 68.868 0.013 0.000 0.982 392 T HN 0.774 nan 8.240 nan 0.000 0.508 393 Q N 2.007 121.842 119.800 0.059 0.000 2.304 393 Q HA 0.099 4.441 4.340 0.003 0.000 0.301 393 Q C 0.180 176.220 176.000 0.067 0.000 1.063 393 Q CA 0.215 56.060 55.803 0.070 0.000 0.947 393 Q CB 0.508 29.304 28.738 0.098 0.000 1.201 393 Q HN 0.656 nan 8.270 nan 0.000 0.389 394 M N 1.750 121.394 119.600 0.072 0.000 2.242 394 M HA 0.391 4.873 4.480 0.003 0.000 0.344 394 M C -1.057 175.272 176.300 0.048 0.000 1.140 394 M CA -0.189 55.146 55.300 0.058 0.000 1.160 394 M CB 0.847 33.494 32.600 0.078 0.000 1.491 394 M HN 0.310 nan 8.290 nan 0.000 0.459 395 V N 3.649 123.577 119.914 0.023 0.000 2.971 395 V HA 0.306 4.427 4.120 0.003 0.000 0.309 395 V C -0.777 175.314 176.094 -0.005 0.000 1.130 395 V CA -0.966 61.343 62.300 0.014 0.000 0.964 395 V CB 2.340 34.166 31.823 0.005 0.000 1.029 395 V HN 0.963 nan 8.190 nan 0.000 0.427 396 N N 4.039 122.736 118.700 -0.004 0.000 2.439 396 N HA 0.109 4.851 4.740 0.003 0.000 0.243 396 N C 0.719 176.219 175.510 -0.017 0.000 1.088 396 N CA -0.277 52.764 53.050 -0.015 0.000 0.940 396 N CB 1.137 39.616 38.487 -0.012 0.000 1.180 396 N HN 0.538 nan 8.380 nan 0.000 0.505 397 L N 3.869 125.074 121.223 -0.030 0.000 2.081 397 L HA -0.152 4.190 4.340 0.003 0.000 0.212 397 L C 2.007 178.864 176.870 -0.022 0.000 1.080 397 L CA 1.416 56.236 54.840 -0.034 0.000 0.754 397 L CB -1.088 40.946 42.059 -0.042 0.000 0.893 397 L HN 0.693 nan 8.230 nan 0.000 0.433 398 N N -1.166 117.523 118.700 -0.018 0.000 2.309 398 N HA -0.159 4.583 4.740 0.003 0.000 0.182 398 N C 0.880 176.393 175.510 0.006 0.000 1.018 398 N CA 1.155 54.201 53.050 -0.006 0.000 0.876 398 N CB 0.327 38.807 38.487 -0.010 0.000 0.972 398 N HN 0.389 nan 8.380 nan 0.000 0.434 399 D N -0.988 119.418 120.400 0.009 0.000 2.725 399 D HA 0.121 4.763 4.640 0.003 0.000 0.269 399 D C -0.124 176.201 176.300 0.042 0.000 1.018 399 D CA 0.381 54.394 54.000 0.023 0.000 0.956 399 D CB 0.394 41.206 40.800 0.019 0.000 1.141 399 D HN 0.053 nan 8.370 nan 0.000 0.478 400 C N 1.157 120.484 119.300 0.045 0.000 2.705 400 C HA 0.262 4.724 4.460 0.003 0.000 0.369 400 C C 0.725 175.744 174.990 0.049 0.000 1.069 400 C CA -0.516 58.553 59.018 0.085 0.000 1.260 400 C CB 0.708 28.518 27.740 0.118 0.000 1.764 400 C HN 0.165 nan 8.230 nan 0.000 0.469 401 E N 2.150 122.346 120.200 -0.007 0.000 2.511 401 E HA 0.024 4.376 4.350 0.003 0.000 0.196 401 E C -0.771 175.610 176.600 -0.365 0.000 1.066 401 E CA 0.830 57.106 56.400 -0.207 0.000 0.871 401 E CB 0.243 29.755 29.700 -0.313 0.000 0.863 401 E HN 0.713 nan 8.360 nan 0.000 0.520 402 Y N -0.008 120.330 120.300 0.065 0.000 2.360 402 Y HA 0.200 4.751 4.550 0.002 0.000 0.337 402 Y C 0.743 176.709 175.900 0.110 0.000 1.039 402 Y CA -1.741 56.420 58.100 0.102 0.000 1.109 402 Y CB 0.647 39.173 38.460 0.111 0.000 1.201 402 Y HN 0.027 nan 8.280 nan 0.000 0.458 403 C N 0.912 120.380 119.300 0.280 0.000 2.705 403 C HA 0.115 4.577 4.460 0.003 0.000 0.348 403 C C 1.899 177.002 174.990 0.188 0.000 1.386 403 C CA -0.556 58.584 59.018 0.204 0.000 2.361 403 C CB 0.563 28.420 27.740 0.195 0.000 2.486 403 C HN 0.959 nan 8.230 nan 0.000 0.728 404 Q N -0.321 119.556 119.800 0.129 0.000 2.226 404 Q HA -0.141 4.201 4.340 0.003 0.000 0.204 404 Q C 1.533 177.574 176.000 0.069 0.000 0.975 404 Q CA 1.928 57.785 55.803 0.089 0.000 0.866 404 Q CB -0.717 28.064 28.738 0.071 0.000 0.915 404 Q HN 0.934 nan 8.270 nan 0.000 0.440 405 Y N -1.313 118.943 120.300 -0.074 0.000 2.519 405 Y HA -0.031 4.521 4.550 0.004 0.000 0.287 405 Y C 1.024 176.766 175.900 -0.263 0.000 1.128 405 Y CA 1.339 59.317 58.100 -0.203 0.000 1.282 405 Y CB 0.219 38.487 38.460 -0.319 0.000 1.027 405 Y HN 0.327 nan 8.280 nan 0.000 0.551 406 H N -3.045 116.133 119.070 0.178 0.000 2.874 406 H HA 0.089 4.646 4.556 0.002 0.000 0.264 406 H C 1.975 177.330 175.328 0.045 0.000 1.007 406 H CA 0.506 56.639 56.048 0.141 0.000 1.207 406 H CB 0.562 30.488 29.762 0.273 0.000 1.487 406 H HN 0.202 nan 8.280 nan 0.000 0.505 407 V N 0.881 120.880 119.914 0.142 0.000 2.515 407 V HA -0.235 3.887 4.120 0.003 0.000 0.250 407 V C 2.191 178.276 176.094 -0.015 0.000 1.058 407 V CA 1.985 64.310 62.300 0.043 0.000 1.064 407 V CB 0.086 31.970 31.823 0.101 0.000 0.675 407 V HN 0.337 nan 8.190 nan 0.000 0.461 408 Q N 0.333 120.111 119.800 -0.037 0.000 2.172 408 Q HA -0.007 4.335 4.340 0.003 0.000 0.200 408 Q C 2.103 178.102 176.000 -0.002 0.000 0.964 408 Q CA 2.013 57.791 55.803 -0.043 0.000 0.855 408 Q CB -0.555 28.111 28.738 -0.120 0.000 0.918 408 Q HN 0.696 nan 8.270 nan 0.000 0.444 409 A N 0.072 122.874 122.820 -0.030 0.000 1.883 409 A HA -0.249 4.073 4.320 0.003 0.000 0.217 409 A C 2.085 179.636 177.584 -0.054 0.000 1.186 409 A CA 1.695 53.719 52.037 -0.022 0.000 0.624 409 A CB -0.718 18.288 19.000 0.011 0.000 0.822 409 A HN 0.373 nan 8.150 nan 0.000 0.444 410 Q N -1.421 118.290 119.800 -0.147 0.000 2.061 410 Q HA -0.195 4.147 4.340 0.003 0.000 0.204 410 Q C 1.913 177.847 176.000 -0.111 0.000 0.984 410 Q CA 2.071 57.720 55.803 -0.257 0.000 0.846 410 Q CB -0.765 27.604 28.738 -0.615 0.000 0.902 410 Q HN 0.799 nan 8.270 nan 0.000 0.421 411 Y N 1.130 121.337 120.300 -0.154 0.000 2.193 411 Y HA -0.272 4.280 4.550 0.003 0.000 0.285 411 Y C 2.002 177.858 175.900 -0.073 0.000 1.166 411 Y CA 1.999 60.042 58.100 -0.095 0.000 1.181 411 Y CB 0.083 38.499 38.460 -0.073 0.000 0.976 411 Y HN 0.069 nan 8.280 nan 0.000 0.520 412 K N -0.023 120.455 120.400 0.131 0.000 2.062 412 K HA -0.151 4.171 4.320 0.003 0.000 0.205 412 K C 2.215 178.797 176.600 -0.031 0.000 1.051 412 K CA 1.352 57.673 56.287 0.057 0.000 0.941 412 K CB -0.156 32.377 32.500 0.054 0.000 0.719 412 K HN 0.159 nan 8.250 nan 0.000 0.440 413 K N 0.676 121.048 120.400 -0.048 0.000 2.032 413 K HA -0.156 4.166 4.320 0.003 0.000 0.209 413 K C 1.923 178.475 176.600 -0.081 0.000 1.048 413 K CA 1.400 57.652 56.287 -0.059 0.000 0.927 413 K CB -0.020 32.440 32.500 -0.067 0.000 0.712 413 K HN -0.056 nan 8.250 nan 0.000 0.441 414 V N 0.565 120.405 119.914 -0.123 0.000 2.295 414 V HA -0.235 3.887 4.120 0.003 0.000 0.246 414 V C 2.187 178.184 176.094 -0.162 0.000 1.049 414 V CA 1.930 64.141 62.300 -0.149 0.000 1.024 414 V CB -0.373 31.331 31.823 -0.199 0.000 0.648 414 V HN 0.319 nan 8.190 nan 0.000 0.447 415 S N -0.315 115.260 115.700 -0.208 0.000 2.365 415 S HA -0.255 4.217 4.470 0.003 0.000 0.225 415 S C 2.245 176.793 174.600 -0.087 0.000 1.039 415 S CA 2.008 60.111 58.200 -0.161 0.000 1.033 415 S CB -0.422 62.693 63.200 -0.142 0.000 0.887 415 S HN 0.587 nan 8.310 nan 0.000 0.447 416 S N 0.893 116.554 115.700 -0.066 0.000 2.368 416 S HA -0.108 4.364 4.470 0.003 0.000 0.224 416 S C 2.245 176.820 174.600 -0.041 0.000 1.029 416 S CA 1.748 59.923 58.200 -0.042 0.000 0.988 416 S CB -0.514 62.669 63.200 -0.030 0.000 0.838 416 S HN 0.618 nan 8.310 nan 0.000 0.462 417 K N 1.114 121.485 120.400 -0.048 0.000 2.002 417 K HA -0.010 4.311 4.320 0.003 0.000 0.209 417 K C 2.240 178.816 176.600 -0.040 0.000 1.048 417 K CA 1.946 58.209 56.287 -0.040 0.000 0.930 417 K CB -1.767 30.708 32.500 -0.042 0.000 0.714 417 K HN 0.657 nan 8.250 nan 0.000 0.438 418 R N 0.070 120.538 120.500 -0.053 0.000 2.053 418 R HA 0.659 5.001 4.340 0.003 0.000 0.174 418 R C 1.591 177.867 176.300 -0.040 0.000 0.971 418 R CA 1.914 57.985 56.100 -0.049 0.000 1.242 418 R CB -1.227 29.034 30.300 -0.065 0.000 0.679 418 R HN 1.557 nan 8.270 nan 0.000 0.567 419 A N 0.000 122.794 122.820 -0.044 0.000 2.254 419 A HA 0.000 4.322 4.320 0.003 0.000 0.244 419 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 419 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 419 A HN 0.000 nan 8.150 nan 0.000 0.486