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 1kke_1_A DATA FIRST_RESID 250 DATA SEQUENCE EQSYVASAVT PLRLNSSTKV LDMLIDSSTL EINSSGQLTV RSTSPNLRYP DATA SEQUENCE IADVSGGIGM SPNYRFRQSM WIGIVSYSGS GLNWRVQVNS DIFIVDDYIH DATA SEQUENCE ICLPAFDGFS IADGGDLSLN FVTGLLPPLL TGDTEPAFHN DVVTYGAQTV DATA SEQUENCE AIGLSSGGAP QYMSKNLWVE QWQDGVLRLR VEGGGSITHS NSKWPAMTVS DATA SEQUENCE YPRSFT 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 250 E HA 0.000 nan 4.350 nan 0.000 0.291 250 E C 0.000 176.589 176.600 -0.019 0.000 1.382 250 E CA 0.000 56.404 56.400 0.007 0.000 0.976 250 E CB 0.000 29.718 29.700 0.030 0.000 0.812 251 Q N 0.257 120.039 119.800 -0.031 0.000 2.892 251 Q HA 0.819 5.156 4.340 -0.005 0.000 0.307 251 Q C -0.878 174.987 176.000 -0.225 0.000 1.039 251 Q CA -0.614 55.097 55.803 -0.153 0.000 0.792 251 Q CB 2.276 30.890 28.738 -0.206 0.000 1.504 251 Q HN 0.215 nan 8.270 nan 0.000 0.487 252 S N -0.523 114.896 115.700 -0.470 0.000 2.536 252 S HA 0.778 5.244 4.470 -0.005 0.000 0.271 252 S C -1.504 172.692 174.600 -0.674 0.000 1.134 252 S CA -0.645 57.328 58.200 -0.378 0.000 0.897 252 S CB 0.899 63.996 63.200 -0.173 0.000 1.094 252 S HN 0.458 nan 8.310 nan 0.000 0.473 253 Y N 0.289 120.589 120.300 0.000 0.000 2.536 253 Y HA 0.577 5.124 4.550 -0.005 0.000 0.347 253 Y C 0.043 175.943 175.900 -0.000 0.000 1.000 253 Y CA -1.303 56.797 58.100 0.000 0.000 1.051 253 Y CB 1.517 39.977 38.460 0.000 0.000 1.259 253 Y HN 0.599 nan 8.280 nan 0.000 0.468 254 V N 2.358 122.351 119.914 0.131 0.000 2.637 254 V HA 0.104 4.220 4.120 -0.005 0.000 0.296 254 V C 1.043 177.185 176.094 0.080 0.000 1.046 254 V CA 0.353 62.698 62.300 0.075 0.000 1.066 254 V CB 0.918 32.773 31.823 0.053 0.000 0.968 254 V HN 1.091 nan 8.190 nan 0.000 0.483 255 A N 3.520 126.372 122.820 0.053 0.000 2.125 255 A HA -0.097 4.220 4.320 -0.005 0.000 0.219 255 A C 2.213 179.816 177.584 0.032 0.000 1.156 255 A CA 1.706 53.768 52.037 0.042 0.000 0.671 255 A CB -0.425 18.593 19.000 0.030 0.000 0.794 255 A HN 0.809 nan 8.150 nan 0.000 0.459 256 S N -0.311 115.408 115.700 0.032 0.000 2.423 256 S HA 0.175 4.641 4.470 -0.005 0.000 0.231 256 S C 1.051 175.663 174.600 0.021 0.000 1.014 256 S CA 0.720 58.934 58.200 0.023 0.000 0.965 256 S CB -0.215 62.998 63.200 0.022 0.000 0.785 256 S HN 0.761 nan 8.310 nan 0.000 0.495 257 A N 2.025 124.861 122.820 0.027 0.000 2.253 257 A HA 0.592 4.908 4.320 -0.005 0.000 0.316 257 A C -0.118 177.468 177.584 0.004 0.000 1.327 257 A CA -0.555 51.491 52.037 0.015 0.000 0.917 257 A CB 0.466 19.478 19.000 0.020 0.000 1.162 257 A HN 0.112 nan 8.150 nan 0.000 0.535 258 V N 3.119 123.031 119.914 -0.003 0.000 2.614 258 V HA 0.266 4.383 4.120 -0.005 0.000 0.291 258 V C 1.248 177.327 176.094 -0.025 0.000 1.049 258 V CA -0.007 62.287 62.300 -0.011 0.000 1.038 258 V CB 0.934 32.753 31.823 -0.007 0.000 0.980 258 V HN 1.019 nan 8.190 nan 0.000 0.481 259 T N 3.397 117.930 114.554 -0.036 0.000 2.906 259 T HA 0.086 4.433 4.350 -0.005 0.000 0.320 259 T C -0.864 173.813 174.700 -0.037 0.000 1.088 259 T CA -0.688 61.381 62.100 -0.052 0.000 1.120 259 T CB 0.272 69.106 68.868 -0.057 0.000 1.000 259 T HN 0.716 nan 8.240 nan 0.000 0.550 260 P HA 0.102 nan 4.420 nan 0.000 0.239 260 P C 0.180 177.440 177.300 -0.066 0.000 1.184 260 P CA 0.232 63.299 63.100 -0.054 0.000 0.760 260 P CB 0.075 31.750 31.700 -0.041 0.000 0.884 261 L N 1.059 122.249 121.223 -0.054 0.000 2.418 261 L HA 0.343 4.679 4.340 -0.005 0.000 0.265 261 L C 0.985 177.808 176.870 -0.079 0.000 1.143 261 L CA -0.518 54.291 54.840 -0.052 0.000 0.809 261 L CB 0.481 42.524 42.059 -0.027 0.000 1.124 261 L HN -0.009 nan 8.230 nan 0.000 0.456 262 R N 2.347 122.797 120.500 -0.082 0.000 2.515 262 R HA 0.551 4.888 4.340 -0.005 0.000 0.278 262 R C -1.843 174.480 176.300 0.037 0.000 1.107 262 R CA -0.862 55.172 56.100 -0.110 0.000 0.945 262 R CB 1.172 31.212 30.300 -0.433 0.000 1.219 262 R HN 0.363 nan 8.270 nan 0.000 0.434 263 L N 2.968 124.273 121.223 0.137 0.000 2.265 263 L HA 0.377 4.714 4.340 -0.005 0.000 0.289 263 L C -0.471 176.566 176.870 0.279 0.000 1.033 263 L CA -0.406 54.531 54.840 0.162 0.000 0.814 263 L CB 1.426 43.541 42.059 0.093 0.000 1.203 263 L HN 0.768 nan 8.230 nan 0.000 0.423 264 N N 2.392 121.239 118.700 0.243 0.000 2.431 264 N HA -0.041 4.696 4.740 -0.005 0.000 0.265 264 N C 0.936 176.440 175.510 -0.011 0.000 1.184 264 N CA 0.674 53.775 53.050 0.085 0.000 0.943 264 N CB 1.131 39.656 38.487 0.063 0.000 1.080 264 N HN 0.853 nan 8.380 nan 0.000 0.477 265 S N 2.311 117.963 115.700 -0.079 0.000 2.419 265 S HA -0.120 4.346 4.470 -0.005 0.000 0.233 265 S C 1.669 176.239 174.600 -0.050 0.000 1.016 265 S CA 0.908 59.077 58.200 -0.051 0.000 0.974 265 S CB 0.025 63.188 63.200 -0.062 0.000 0.786 265 S HN 0.517 nan 8.310 nan 0.000 0.492 266 S N 2.036 117.692 115.700 -0.073 0.000 2.327 266 S HA -0.023 4.444 4.470 -0.005 0.000 0.213 266 S C 2.365 176.947 174.600 -0.029 0.000 1.032 266 S CA 1.342 59.511 58.200 -0.052 0.000 0.960 266 S CB -0.910 62.251 63.200 -0.066 0.000 0.900 266 S HN 0.876 nan 8.310 nan 0.000 0.469 267 T N -0.429 114.110 114.554 -0.025 0.000 3.055 267 T HA 0.148 4.495 4.350 -0.005 0.000 0.265 267 T C 0.564 175.267 174.700 0.005 0.000 1.111 267 T CA 0.696 62.792 62.100 -0.006 0.000 1.118 267 T CB -0.504 68.365 68.868 0.002 0.000 0.909 267 T HN 0.325 nan 8.240 nan 0.000 0.501 268 K N 0.151 120.556 120.400 0.008 0.000 3.069 268 K HA -0.112 4.204 4.320 -0.005 0.000 0.267 268 K C -0.650 175.968 176.600 0.030 0.000 1.082 268 K CA 0.219 56.517 56.287 0.020 0.000 0.782 268 K CB -2.085 30.422 32.500 0.011 0.000 1.230 268 K HN 0.391 nan 8.250 nan 0.000 0.488 269 V N 1.362 121.300 119.914 0.040 0.000 2.465 269 V HA 0.284 4.401 4.120 -0.005 0.000 0.279 269 V C 0.075 176.204 176.094 0.059 0.000 1.045 269 V CA -0.665 61.661 62.300 0.043 0.000 0.938 269 V CB 1.354 33.203 31.823 0.043 0.000 0.986 269 V HN 0.181 nan 8.190 nan 0.000 0.467 270 L N 6.697 127.946 121.223 0.042 0.000 2.272 270 L HA 0.673 5.009 4.340 -0.005 0.000 0.289 270 L C -0.304 176.580 176.870 0.024 0.000 1.032 270 L CA 0.238 55.101 54.840 0.038 0.000 0.810 270 L CB 1.071 43.145 42.059 0.026 0.000 1.205 270 L HN 0.874 nan 8.230 nan 0.000 0.422 271 D N 4.267 124.676 120.400 0.016 0.000 2.732 271 D HA 0.394 5.031 4.640 -0.005 0.000 0.292 271 D C -1.131 175.153 176.300 -0.026 0.000 1.135 271 D CA -0.672 53.327 54.000 -0.001 0.000 1.071 271 D CB 1.609 42.413 40.800 0.005 0.000 1.457 271 D HN 0.534 nan 8.370 nan 0.000 0.547 272 M N 0.456 120.038 119.600 -0.030 0.000 2.457 272 M HA 0.420 4.897 4.480 -0.005 0.000 0.300 272 M C -1.644 174.627 176.300 -0.049 0.000 1.141 272 M CA -0.846 54.429 55.300 -0.042 0.000 0.901 272 M CB 2.072 34.656 32.600 -0.027 0.000 1.687 272 M HN 0.363 nan 8.290 nan 0.000 0.449 273 L N 4.990 126.175 121.223 -0.063 0.000 2.265 273 L HA 0.480 4.817 4.340 -0.005 0.000 0.288 273 L C -0.969 175.877 176.870 -0.040 0.000 1.058 273 L CA -0.559 54.245 54.840 -0.060 0.000 0.809 273 L CB 1.159 43.169 42.059 -0.082 0.000 1.179 273 L HN 0.582 nan 8.230 nan 0.000 0.429 274 I N 2.525 123.077 120.570 -0.030 0.000 2.509 274 I HA 0.210 4.376 4.170 -0.005 0.000 0.293 274 I C -0.260 175.845 176.117 -0.019 0.000 1.020 274 I CA -0.320 60.967 61.300 -0.022 0.000 1.088 274 I CB 2.002 39.992 38.000 -0.017 0.000 1.267 274 I HN 0.416 nan 8.210 nan 0.000 0.430 275 D N 3.580 123.970 120.400 -0.016 0.000 2.359 275 D HA 0.078 4.715 4.640 -0.005 0.000 0.250 275 D C 1.150 177.444 176.300 -0.010 0.000 1.264 275 D CA 0.257 54.249 54.000 -0.013 0.000 0.911 275 D CB 0.870 41.662 40.800 -0.012 0.000 1.056 275 D HN 0.519 nan 8.370 nan 0.000 0.499 276 S N 1.799 117.494 115.700 -0.009 0.000 2.440 276 S HA -0.225 4.242 4.470 -0.005 0.000 0.238 276 S C 1.824 176.421 174.600 -0.005 0.000 1.010 276 S CA 1.024 59.219 58.200 -0.007 0.000 0.972 276 S CB -0.446 62.751 63.200 -0.005 0.000 0.774 276 S HN 0.444 nan 8.310 nan 0.000 0.501 277 S N -0.090 115.607 115.700 -0.005 0.000 2.489 277 S HA 0.038 4.505 4.470 -0.005 0.000 0.228 277 S C 1.580 176.177 174.600 -0.005 0.000 0.995 277 S CA 1.012 59.209 58.200 -0.004 0.000 0.934 277 S CB -0.399 62.798 63.200 -0.004 0.000 0.771 277 S HN 0.536 nan 8.310 nan 0.000 0.522 278 T N 0.083 114.634 114.554 -0.006 0.000 2.964 278 T HA 0.497 4.843 4.350 -0.005 0.000 0.250 278 T C -0.003 174.693 174.700 -0.006 0.000 0.982 278 T CA -0.192 61.904 62.100 -0.006 0.000 0.959 278 T CB -0.072 68.792 68.868 -0.006 0.000 1.141 278 T HN 0.281 nan 8.240 nan 0.000 0.494 279 L N 1.767 122.986 121.223 -0.007 0.000 2.333 279 L HA 0.709 5.046 4.340 -0.005 0.000 0.263 279 L C -0.852 176.015 176.870 -0.006 0.000 1.014 279 L CA -1.004 53.832 54.840 -0.007 0.000 0.820 279 L CB 2.416 44.471 42.059 -0.008 0.000 1.352 279 L HN 0.301 nan 8.230 nan 0.000 0.421 280 E N 0.792 120.989 120.200 -0.005 0.000 2.454 280 E HA 0.638 4.985 4.350 -0.005 0.000 0.279 280 E C -1.517 175.081 176.600 -0.004 0.000 1.029 280 E CA -0.922 55.475 56.400 -0.004 0.000 0.831 280 E CB 2.381 32.079 29.700 -0.003 0.000 1.405 280 E HN 0.378 nan 8.360 nan 0.000 0.463 281 I N 1.296 121.864 120.570 -0.003 0.000 2.433 281 I HA 0.295 4.462 4.170 -0.005 0.000 0.292 281 I C 0.149 176.265 176.117 -0.002 0.000 1.001 281 I CA -0.713 60.585 61.300 -0.003 0.000 1.119 281 I CB 1.556 39.554 38.000 -0.003 0.000 1.289 281 I HN 0.522 nan 8.210 nan 0.000 0.438 282 N N 2.250 120.950 118.700 -0.002 0.000 2.260 282 N HA -0.006 4.731 4.740 -0.005 0.000 0.230 282 N C 0.878 176.388 175.510 -0.000 0.000 1.323 282 N CA -0.001 53.049 53.050 -0.001 0.000 0.897 282 N CB 0.570 39.056 38.487 -0.001 0.000 1.146 282 N HN 0.565 nan 8.380 nan 0.000 0.460 283 S N -0.489 115.211 115.700 0.000 0.000 2.453 283 S HA -0.057 4.410 4.470 -0.005 0.000 0.231 283 S C 1.248 175.848 174.600 0.001 0.000 1.005 283 S CA 0.479 58.679 58.200 0.001 0.000 0.949 283 S CB 0.164 63.364 63.200 0.001 0.000 0.774 283 S HN 0.448 nan 8.310 nan 0.000 0.510 284 S N 0.589 116.289 115.700 0.000 0.000 2.631 284 S HA 0.375 4.841 4.470 -0.005 0.000 0.217 284 S C 1.459 176.060 174.600 0.000 0.000 0.958 284 S CA 0.349 58.550 58.200 0.000 0.000 0.920 284 S CB 0.054 63.255 63.200 0.000 0.000 0.776 284 S HN 0.720 nan 8.310 nan 0.000 0.517 285 G N 1.701 110.501 108.800 0.000 0.000 2.153 285 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.252 285 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.252 285 G C -0.247 174.653 174.900 -0.001 0.000 0.994 285 G CA -0.155 44.945 45.100 -0.000 0.000 0.698 285 G HN 0.550 nan 8.290 nan 0.000 0.521 286 Q N -0.897 118.903 119.800 -0.001 0.000 2.222 286 Q HA 0.682 5.018 4.340 -0.005 0.000 0.252 286 Q C 0.066 176.064 176.000 -0.003 0.000 0.926 286 Q CA -1.052 54.749 55.803 -0.002 0.000 0.899 286 Q CB 2.098 30.835 28.738 -0.002 0.000 1.250 286 Q HN 0.305 nan 8.270 nan 0.000 0.441 287 L N 1.421 122.642 121.223 -0.004 0.000 2.367 287 L HA 0.370 4.707 4.340 -0.005 0.000 0.275 287 L C -0.455 176.413 176.870 -0.004 0.000 1.129 287 L CA 0.960 55.797 54.840 -0.005 0.000 0.839 287 L CB 1.224 43.279 42.059 -0.006 0.000 1.133 287 L HN 0.676 nan 8.230 nan 0.000 0.453 288 T N 3.593 118.144 114.554 -0.004 0.000 2.883 288 T HA 0.581 4.928 4.350 -0.005 0.000 0.301 288 T C -1.077 173.620 174.700 -0.004 0.000 1.158 288 T CA -0.539 61.559 62.100 -0.004 0.000 1.007 288 T CB 1.196 70.062 68.868 -0.003 0.000 1.186 288 T HN 0.361 nan 8.240 nan 0.000 0.499 289 V N 3.907 123.819 119.914 -0.004 0.000 2.649 289 V HA 0.441 4.557 4.120 -0.005 0.000 0.292 289 V C 0.853 176.945 176.094 -0.004 0.000 1.055 289 V CA -0.543 61.755 62.300 -0.004 0.000 1.023 289 V CB 0.980 32.801 31.823 -0.004 0.000 0.992 289 V HN 0.767 nan 8.190 nan 0.000 0.480 290 R N 2.787 123.285 120.500 -0.004 0.000 2.370 290 R HA 0.181 4.517 4.340 -0.005 0.000 0.309 290 R C 0.425 176.723 176.300 -0.003 0.000 1.059 290 R CA -0.085 56.013 56.100 -0.003 0.000 0.981 290 R CB 0.497 30.796 30.300 -0.003 0.000 0.972 290 R HN 0.909 nan 8.270 nan 0.000 0.437 291 S N 2.134 117.832 115.700 -0.002 0.000 2.509 291 S HA 0.047 4.514 4.470 -0.005 0.000 0.287 291 S C 0.092 174.691 174.600 -0.002 0.000 1.248 291 S CA -0.655 57.544 58.200 -0.002 0.000 1.089 291 S CB 0.822 64.021 63.200 -0.001 0.000 0.900 291 S HN 0.440 nan 8.310 nan 0.000 0.496 292 T N 2.759 117.311 114.554 -0.002 0.000 2.907 292 T HA 0.447 4.793 4.350 -0.005 0.000 0.284 292 T C 0.089 174.788 174.700 -0.002 0.000 1.004 292 T CA -0.704 61.395 62.100 -0.002 0.000 1.063 292 T CB 1.517 70.383 68.868 -0.003 0.000 0.992 292 T HN 0.625 nan 8.240 nan 0.000 0.483 293 S N 3.439 119.138 115.700 -0.001 0.000 2.422 293 S HA 0.474 4.941 4.470 -0.005 0.000 0.308 293 S C -2.129 172.470 174.600 -0.001 0.000 1.097 293 S CA -1.398 56.802 58.200 -0.001 0.000 1.099 293 S CB -0.012 63.188 63.200 0.001 0.000 0.976 293 S HN 0.556 nan 8.310 nan 0.000 0.471 294 P HA 0.337 nan 4.420 nan 0.000 0.279 294 P C -1.023 176.276 177.300 -0.002 0.000 1.239 294 P CA -0.640 62.458 63.100 -0.004 0.000 0.789 294 P CB 0.440 32.137 31.700 -0.006 0.000 0.933 295 N N 1.749 120.448 118.700 -0.002 0.000 2.458 295 N HA 0.286 5.023 4.740 -0.005 0.000 0.270 295 N C -0.396 175.112 175.510 -0.002 0.000 1.102 295 N CA -0.081 52.969 53.050 0.000 0.000 0.967 295 N CB 0.219 38.707 38.487 0.001 0.000 1.078 295 N HN 0.335 nan 8.380 nan 0.000 0.471 296 L N 2.677 123.901 121.223 0.001 0.000 2.329 296 L HA 0.565 4.902 4.340 -0.005 0.000 0.279 296 L C 0.243 177.119 176.870 0.009 0.000 1.014 296 L CA -0.961 53.877 54.840 -0.003 0.000 0.814 296 L CB 1.343 43.400 42.059 -0.003 0.000 1.257 296 L HN 0.227 nan 8.230 nan 0.000 0.424 297 R N 2.086 122.585 120.500 -0.001 0.000 2.387 297 R HA 0.271 4.608 4.340 -0.005 0.000 0.314 297 R C -0.806 175.504 176.300 0.017 0.000 0.958 297 R CA -0.960 55.154 56.100 0.023 0.000 0.846 297 R CB 1.761 32.067 30.300 0.010 0.000 1.147 297 R HN 0.433 nan 8.270 nan 0.000 0.447 298 Y N 5.410 125.678 120.300 -0.053 0.000 2.805 298 Y HA -0.051 4.496 4.550 -0.006 0.000 0.337 298 Y C -0.734 175.085 175.900 -0.135 0.000 1.252 298 Y CA -0.454 57.602 58.100 -0.073 0.000 1.515 298 Y CB 0.646 39.087 38.460 -0.032 0.000 1.305 298 Y HN 0.491 nan 8.280 nan 0.000 0.600 299 P HA -0.061 nan 4.420 nan 0.000 0.233 299 P C -0.199 176.749 177.300 -0.588 0.000 1.167 299 P CA 0.734 63.063 63.100 -1.284 0.000 0.770 299 P CB 0.167 30.930 31.700 -1.561 0.000 0.837 300 I N 1.095 121.460 120.570 -0.342 0.000 2.452 300 I HA 0.305 4.472 4.170 -0.005 0.000 0.287 300 I C 0.916 176.983 176.117 -0.083 0.000 1.079 300 I CA -0.722 60.468 61.300 -0.183 0.000 1.387 300 I CB -0.055 37.864 38.000 -0.136 0.000 1.404 300 I HN -0.022 nan 8.210 nan 0.000 0.522 301 A N 5.200 127.993 122.820 -0.045 0.000 2.552 301 A HA 0.519 4.836 4.320 -0.005 0.000 0.288 301 A C -0.997 176.592 177.584 0.008 0.000 1.193 301 A CA -0.718 51.327 52.037 0.012 0.000 0.713 301 A CB 1.059 20.098 19.000 0.065 0.000 1.305 301 A HN 0.570 nan 8.150 nan 0.000 0.424 302 D N -0.075 120.338 120.400 0.021 0.000 2.317 302 D HA 0.433 5.070 4.640 -0.005 0.000 0.252 302 D C -0.905 175.408 176.300 0.022 0.000 1.174 302 D CA 0.316 54.326 54.000 0.016 0.000 0.866 302 D CB 0.813 41.623 40.800 0.017 0.000 1.127 302 D HN 0.185 nan 8.370 nan 0.000 0.467 303 V N 3.883 123.807 119.914 0.016 0.000 2.266 303 V HA 0.217 4.334 4.120 -0.005 0.000 0.271 303 V C 0.096 176.200 176.094 0.016 0.000 1.032 303 V CA -0.709 61.602 62.300 0.020 0.000 0.806 303 V CB 0.574 32.408 31.823 0.017 0.000 1.052 303 V HN 0.837 nan 8.190 nan 0.000 0.449 304 S N 4.057 119.767 115.700 0.018 0.000 3.697 304 S HA -0.185 4.281 4.470 -0.005 0.000 0.388 304 S C 1.535 176.141 174.600 0.010 0.000 0.941 304 S CA 1.314 59.523 58.200 0.014 0.000 1.247 304 S CB -1.262 61.946 63.200 0.014 0.000 0.904 304 S HN 1.966 nan 8.310 nan 0.000 0.518 305 G N -0.531 108.275 108.800 0.010 0.000 2.435 305 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.245 305 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.245 305 G C 0.572 175.474 174.900 0.005 0.000 1.073 305 G CA 0.410 45.514 45.100 0.007 0.000 0.638 305 G HN 1.716 nan 8.290 nan 0.000 0.521 306 G N -0.425 108.378 108.800 0.004 0.000 2.528 306 G HA2 0.603 4.560 3.960 -0.005 0.000 0.289 306 G HA3 0.603 4.560 3.960 -0.005 0.000 0.289 306 G C -0.058 174.842 174.900 -0.001 0.000 1.192 306 G CA -0.638 44.463 45.100 0.001 0.000 0.921 306 G HN 0.643 nan 8.290 nan 0.000 0.512 307 I N 1.174 121.740 120.570 -0.006 0.000 2.342 307 I HA 0.510 4.676 4.170 -0.005 0.000 0.291 307 I C 0.943 177.051 176.117 -0.016 0.000 1.010 307 I CA 0.165 61.458 61.300 -0.012 0.000 1.308 307 I CB 1.247 39.237 38.000 -0.016 0.000 1.400 307 I HN 0.636 nan 8.210 nan 0.000 0.488 308 G N 5.795 114.583 108.800 -0.019 0.000 2.976 308 G HA2 0.531 4.488 3.960 -0.005 0.000 0.276 308 G HA3 0.531 4.488 3.960 -0.005 0.000 0.276 308 G C -1.446 173.427 174.900 -0.045 0.000 1.207 308 G CA -0.677 44.409 45.100 -0.023 0.000 0.803 308 G HN 0.431 nan 8.290 nan 0.000 0.572 309 M N 1.810 121.387 119.600 -0.037 0.000 2.114 309 M HA 0.514 4.991 4.480 -0.005 0.000 0.332 309 M C 0.336 176.627 176.300 -0.014 0.000 1.014 309 M CA -0.517 54.743 55.300 -0.068 0.000 0.956 309 M CB 1.523 34.098 32.600 -0.042 0.000 1.551 309 M HN 0.543 nan 8.290 nan 0.000 0.427 310 S N 6.679 122.354 115.700 -0.041 0.000 2.673 310 S HA 0.077 4.543 4.470 -0.005 0.000 0.308 310 S C -1.408 173.275 174.600 0.138 0.000 1.246 310 S CA -0.886 57.356 58.200 0.071 0.000 1.077 310 S CB 0.457 63.750 63.200 0.154 0.000 0.814 310 S HN 0.624 nan 8.310 nan 0.000 0.503 311 P HA -0.107 nan 4.420 nan 0.000 0.221 311 P C 0.716 178.131 177.300 0.192 0.000 1.145 311 P CA 1.090 64.281 63.100 0.152 0.000 0.795 311 P CB -0.039 31.735 31.700 0.123 0.000 0.775 312 N N -0.856 117.977 118.700 0.222 0.000 2.166 312 N HA -0.180 4.556 4.740 -0.005 0.000 0.186 312 N C 1.728 177.393 175.510 0.257 0.000 1.019 312 N CA 0.885 54.070 53.050 0.225 0.000 0.856 312 N CB -1.129 37.507 38.487 0.249 0.000 0.993 312 N HN 0.237 nan 8.380 nan 0.000 0.426 313 Y N 1.469 121.872 120.300 0.173 0.000 2.220 313 Y HA -0.014 4.534 4.550 -0.004 0.000 0.291 313 Y C 1.916 177.854 175.900 0.062 0.000 1.129 313 Y CA 1.345 59.490 58.100 0.075 0.000 1.161 313 Y CB 0.033 38.360 38.460 -0.222 0.000 0.997 313 Y HN -0.067 nan 8.280 nan 0.000 0.522 314 R N -1.128 119.421 120.500 0.081 0.000 2.075 314 R HA -0.031 4.306 4.340 -0.005 0.000 0.232 314 R C -0.457 175.923 176.300 0.134 0.000 1.126 314 R CA 1.254 57.377 56.100 0.039 0.000 0.963 314 R CB -0.206 30.180 30.300 0.145 0.000 0.858 314 R HN 0.285 nan 8.270 nan 0.000 0.435 315 F N 0.149 120.103 119.950 0.006 0.000 2.604 315 F HA 0.448 4.971 4.527 -0.007 0.000 0.316 315 F C -1.309 174.533 175.800 0.069 0.000 1.136 315 F CA -0.995 57.029 58.000 0.041 0.000 0.989 315 F CB 1.566 40.597 39.000 0.051 0.000 1.258 315 F HN -0.306 nan 8.300 nan 0.000 0.451 316 R N 4.350 124.399 120.500 -0.753 0.000 2.626 316 R HA 0.413 4.750 4.340 -0.005 0.000 0.274 316 R C -1.913 173.919 176.300 -0.780 0.000 1.031 316 R CA -0.734 55.023 56.100 -0.572 0.000 0.898 316 R CB 2.420 32.574 30.300 -0.244 0.000 1.222 316 R HN 0.843 nan 8.270 nan 0.000 0.455 317 Q N 2.282 121.750 119.800 -0.554 0.000 2.347 317 Q HA 0.552 4.889 4.340 -0.005 0.000 0.271 317 Q C -1.718 174.113 176.000 -0.281 0.000 1.064 317 Q CA -0.361 55.172 55.803 -0.449 0.000 0.800 317 Q CB 2.408 31.004 28.738 -0.237 0.000 1.304 317 Q HN 0.592 nan 8.270 nan 0.000 0.438 318 S N 2.807 118.322 115.700 -0.308 0.000 2.843 318 S HA 0.844 5.310 4.470 -0.005 0.000 0.301 318 S C -1.732 172.767 174.600 -0.169 0.000 1.206 318 S CA -0.635 57.460 58.200 -0.175 0.000 0.875 318 S CB 1.436 64.562 63.200 -0.123 0.000 1.248 318 S HN 0.743 nan 8.310 nan 0.000 0.555 319 M N 0.479 120.049 119.600 -0.049 0.000 2.578 319 M HA 0.697 5.173 4.480 -0.005 0.000 0.276 319 M C -2.354 174.050 176.300 0.174 0.000 1.245 319 M CA -0.678 54.639 55.300 0.029 0.000 0.871 319 M CB 1.749 34.351 32.600 0.003 0.000 1.722 319 M HN 0.685 nan 8.290 nan 0.000 0.473 320 W N 3.461 124.776 121.300 0.025 0.000 2.600 320 W HA 0.767 5.439 4.660 0.020 0.000 0.325 320 W C -2.297 174.253 176.519 0.050 0.000 1.034 320 W CA -0.942 56.452 57.345 0.081 0.000 1.226 320 W CB 1.255 30.841 29.460 0.210 0.000 1.379 320 W HN 0.655 nan 8.180 nan 0.000 0.466 321 I N 7.962 128.268 120.570 -0.441 0.000 2.460 321 I HA 0.557 4.723 4.170 -0.005 0.000 0.277 321 I C 0.589 176.181 176.117 -0.874 0.000 1.057 321 I CA -0.308 60.670 61.300 -0.536 0.000 1.179 321 I CB 0.205 38.057 38.000 -0.246 0.000 1.329 321 I HN 0.593 nan 8.210 nan 0.000 0.478 322 G N 5.748 113.613 108.800 -1.559 0.000 2.975 322 G HA2 0.638 4.595 3.960 -0.005 0.000 0.291 322 G HA3 0.638 4.595 3.960 -0.005 0.000 0.291 322 G C -1.081 173.299 174.900 -0.866 0.000 1.334 322 G CA -0.511 43.828 45.100 -1.268 0.000 0.843 322 G HN 0.095 nan 8.290 nan 0.000 0.548 323 I N 1.173 121.533 120.570 -0.350 0.000 2.336 323 I HA 0.395 4.562 4.170 -0.005 0.000 0.292 323 I C -0.146 175.968 176.117 -0.006 0.000 0.991 323 I CA -0.832 60.373 61.300 -0.160 0.000 1.227 323 I CB 0.979 38.935 38.000 -0.073 0.000 1.366 323 I HN -0.014 nan 8.210 nan 0.000 0.466 324 V N 6.237 126.094 119.914 -0.095 0.000 2.398 324 V HA 0.464 4.581 4.120 -0.005 0.000 0.286 324 V C 0.123 176.128 176.094 -0.148 0.000 1.026 324 V CA -0.392 61.840 62.300 -0.112 0.000 0.868 324 V CB 1.714 33.353 31.823 -0.307 0.000 0.982 324 V HN 0.908 nan 8.190 nan 0.000 0.443 325 S N 4.654 120.248 115.700 -0.177 0.000 2.521 325 S HA 0.699 5.165 4.470 -0.005 0.000 0.295 325 S C -1.114 173.260 174.600 -0.377 0.000 1.098 325 S CA -0.734 57.331 58.200 -0.226 0.000 0.999 325 S CB 1.533 64.638 63.200 -0.158 0.000 1.034 325 S HN 0.605 nan 8.310 nan 0.000 0.483 326 Y N 1.891 121.695 120.300 -0.827 0.000 2.361 326 Y HA 0.684 5.230 4.550 -0.007 0.000 0.332 326 Y C -0.178 175.349 175.900 -0.623 0.000 1.101 326 Y CA -0.228 57.333 58.100 -0.898 0.000 1.137 326 Y CB 1.710 39.177 38.460 -1.655 0.000 1.207 326 Y HN 0.844 nan 8.280 nan 0.000 0.463 327 S N 3.577 118.560 115.700 -1.195 0.000 2.668 327 S HA 0.710 5.177 4.470 -0.005 0.000 0.277 327 S C -1.025 173.070 174.600 -0.841 0.000 1.170 327 S CA -0.040 57.720 58.200 -0.734 0.000 0.994 327 S CB 0.629 63.579 63.200 -0.417 0.000 1.051 327 S HN 1.241 nan 8.310 nan 0.000 0.484 328 G N 2.436 110.977 108.800 -0.433 0.000 2.378 328 G HA2 0.450 4.407 3.960 -0.005 0.000 0.291 328 G HA3 0.450 4.407 3.960 -0.005 0.000 0.291 328 G C -0.171 174.735 174.900 0.010 0.000 1.421 328 G CA -0.038 44.955 45.100 -0.177 0.000 1.154 328 G HN 1.808 nan 8.290 nan 0.000 0.590 329 S N 0.033 115.719 115.700 -0.023 0.000 3.231 329 S HA 0.106 4.573 4.470 -0.005 0.000 0.334 329 S C 1.717 176.339 174.600 0.036 0.000 0.910 329 S CA 1.305 59.511 58.200 0.009 0.000 1.342 329 S CB -1.277 61.938 63.200 0.024 0.000 0.950 329 S HN 2.799 nan 8.310 nan 0.000 0.526 330 G N 1.462 110.277 108.800 0.025 0.000 3.047 330 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.203 330 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.203 330 G C 0.031 174.974 174.900 0.072 0.000 1.444 330 G CA -0.366 44.759 45.100 0.042 0.000 1.020 330 G HN 1.100 nan 8.290 nan 0.000 0.563 331 L N 1.959 123.264 121.223 0.136 0.000 2.490 331 L HA 0.423 4.759 4.340 -0.005 0.000 0.274 331 L C 0.461 177.439 176.870 0.181 0.000 1.201 331 L CA 0.194 55.181 54.840 0.246 0.000 0.869 331 L CB 0.535 42.845 42.059 0.419 0.000 1.123 331 L HN 0.573 nan 8.230 nan 0.000 0.484 332 N N 4.474 123.299 118.700 0.208 0.000 2.493 332 N HA 0.395 5.132 4.740 -0.005 0.000 0.279 332 N C -1.890 173.737 175.510 0.196 0.000 1.082 332 N CA -0.570 52.509 53.050 0.047 0.000 0.963 332 N CB 1.766 40.254 38.487 0.002 0.000 1.627 332 N HN 0.706 nan 8.380 nan 0.000 0.499 333 W N 2.184 123.572 121.300 0.147 0.000 2.989 333 W HA 0.522 5.176 4.660 -0.009 0.000 0.344 333 W C -1.727 174.878 176.519 0.143 0.000 1.233 333 W CA -0.841 56.583 57.345 0.132 0.000 1.187 333 W CB 0.917 30.516 29.460 0.231 0.000 1.443 333 W HN 0.504 nan 8.180 nan 0.000 0.573 334 R N 0.388 121.227 120.500 0.564 0.000 2.739 334 R HA 0.841 5.177 4.340 -0.005 0.000 0.271 334 R C -2.144 174.378 176.300 0.369 0.000 1.010 334 R CA -0.851 55.453 56.100 0.339 0.000 0.897 334 R CB 2.177 32.545 30.300 0.113 0.000 1.236 334 R HN 0.342 nan 8.270 nan 0.000 0.466 335 V N 0.823 120.840 119.914 0.171 0.000 2.971 335 V HA 0.313 4.430 4.120 -0.005 0.000 0.309 335 V C -0.801 175.227 176.094 -0.111 0.000 1.130 335 V CA -0.946 61.387 62.300 0.054 0.000 0.964 335 V CB 2.018 33.847 31.823 0.009 0.000 1.029 335 V HN 0.851 nan 8.190 nan 0.000 0.427 336 Q N 1.887 121.617 119.800 -0.116 0.000 2.243 336 Q HA 0.730 5.067 4.340 -0.005 0.000 0.252 336 Q C -1.505 174.351 176.000 -0.240 0.000 0.909 336 Q CA -0.138 55.546 55.803 -0.200 0.000 0.922 336 Q CB 1.848 30.496 28.738 -0.150 0.000 1.215 336 Q HN 0.586 nan 8.270 nan 0.000 0.427 337 V N 4.000 123.703 119.914 -0.352 0.000 2.962 337 V HA 0.412 4.529 4.120 -0.005 0.000 0.313 337 V C -0.998 174.923 176.094 -0.288 0.000 1.099 337 V CA -0.886 61.245 62.300 -0.281 0.000 0.971 337 V CB 2.610 34.256 31.823 -0.295 0.000 1.028 337 V HN 0.960 nan 8.190 nan 0.000 0.430 338 N N 2.234 120.861 118.700 -0.122 0.000 2.518 338 N HA 0.522 5.259 4.740 -0.005 0.000 0.254 338 N C -0.948 174.590 175.510 0.047 0.000 0.979 338 N CA -0.217 52.791 53.050 -0.071 0.000 0.930 338 N CB 1.599 40.063 38.487 -0.038 0.000 1.152 338 N HN 0.747 nan 8.380 nan 0.000 0.505 339 S N 1.141 116.917 115.700 0.126 0.000 2.542 339 S HA 0.404 4.871 4.470 -0.005 0.000 0.293 339 S C -0.896 173.806 174.600 0.170 0.000 1.089 339 S CA -1.054 57.272 58.200 0.211 0.000 0.961 339 S CB 2.345 65.750 63.200 0.341 0.000 1.062 339 S HN 0.235 nan 8.310 nan 0.000 0.483 340 D N 1.290 121.758 120.400 0.114 0.000 2.304 340 D HA 0.441 5.078 4.640 -0.005 0.000 0.247 340 D C -0.301 175.912 176.300 -0.146 0.000 1.089 340 D CA 0.031 53.980 54.000 -0.085 0.000 0.910 340 D CB 0.980 41.719 40.800 -0.102 0.000 1.199 340 D HN 0.528 nan 8.370 nan 0.000 0.426 341 I N 1.682 122.024 120.570 -0.380 0.000 2.465 341 I HA 0.316 4.483 4.170 -0.005 0.000 0.291 341 I C -0.818 174.970 176.117 -0.548 0.000 1.014 341 I CA -0.726 60.413 61.300 -0.267 0.000 1.093 341 I CB 1.155 39.063 38.000 -0.155 0.000 1.267 341 I HN 0.090 nan 8.210 nan 0.000 0.431 342 F N 6.506 126.472 119.950 0.026 0.000 2.507 342 F HA 0.523 5.047 4.527 -0.005 0.000 0.328 342 F C -0.091 175.721 175.800 0.019 0.000 1.136 342 F CA -0.516 57.477 58.000 -0.012 0.000 0.930 342 F CB 1.576 40.639 39.000 0.106 0.000 1.166 342 F HN 0.153 nan 8.300 nan 0.000 0.436 343 I N 4.771 125.350 120.570 0.016 0.000 2.328 343 I HA 0.430 4.596 4.170 -0.005 0.000 0.287 343 I C -0.983 175.139 176.117 0.009 0.000 1.012 343 I CA -0.763 60.522 61.300 -0.025 0.000 1.195 343 I CB 1.260 39.185 38.000 -0.124 0.000 1.350 343 I HN 0.222 nan 8.210 nan 0.000 0.464 344 V N 6.116 126.102 119.914 0.119 0.000 2.443 344 V HA 0.366 4.482 4.120 -0.005 0.000 0.293 344 V C -0.081 175.995 176.094 -0.030 0.000 1.021 344 V CA -0.472 61.893 62.300 0.107 0.000 0.848 344 V CB 1.212 33.182 31.823 0.245 0.000 0.998 344 V HN 0.834 nan 8.190 nan 0.000 0.424 345 D N 2.856 123.020 120.400 -0.394 0.000 3.528 345 D HA -0.225 4.412 4.640 -0.005 0.000 0.163 345 D C 0.486 176.454 176.300 -0.555 0.000 1.069 345 D CA 1.457 54.977 54.000 -0.800 0.000 1.082 345 D CB -0.286 40.402 40.800 -0.186 0.000 0.538 345 D HN 0.688 nan 8.370 nan 0.000 0.579 346 D N 0.449 120.677 120.400 -0.288 0.000 2.434 346 D HA 0.127 4.763 4.640 -0.005 0.000 0.232 346 D C -0.309 175.704 176.300 -0.478 0.000 1.166 346 D CA 0.326 54.140 54.000 -0.310 0.000 0.830 346 D CB -0.181 40.437 40.800 -0.303 0.000 0.960 346 D HN 0.202 nan 8.370 nan 0.000 0.497 347 Y N 0.003 120.190 120.300 -0.188 0.000 2.499 347 Y HA 0.463 5.009 4.550 -0.006 0.000 0.347 347 Y C -0.007 175.641 175.900 -0.421 0.000 0.987 347 Y CA -1.046 56.873 58.100 -0.302 0.000 1.044 347 Y CB 2.413 40.712 38.460 -0.268 0.000 1.245 347 Y HN -0.180 nan 8.280 nan 0.000 0.461 348 I N 2.921 123.209 120.570 -0.471 0.000 2.474 348 I HA 0.441 4.608 4.170 -0.005 0.000 0.294 348 I C -1.275 174.481 176.117 -0.602 0.000 1.005 348 I CA -0.591 60.414 61.300 -0.492 0.000 1.113 348 I CB 1.028 38.658 38.000 -0.616 0.000 1.289 348 I HN 0.652 nan 8.210 nan 0.000 0.436 349 H N 7.801 126.844 119.070 -0.044 0.000 2.727 349 H HA 0.384 4.937 4.556 -0.007 0.000 0.330 349 H C -1.126 174.281 175.328 0.132 0.000 0.986 349 H CA -0.536 55.562 56.048 0.083 0.000 1.251 349 H CB 1.901 31.774 29.762 0.186 0.000 1.493 349 H HN 0.397 nan 8.280 nan 0.000 0.515 350 I N 3.139 123.853 120.570 0.240 0.000 2.306 350 I HA 0.067 4.234 4.170 -0.005 0.000 0.288 350 I C 0.207 176.511 176.117 0.313 0.000 1.036 350 I CA -0.080 61.375 61.300 0.259 0.000 1.221 350 I CB 0.380 38.554 38.000 0.290 0.000 1.385 350 I HN 0.519 nan 8.210 nan 0.000 0.472 351 C N 7.507 127.002 119.300 0.325 0.000 2.145 351 C HA 0.365 4.822 4.460 -0.005 0.000 0.374 351 C C 0.690 175.854 174.990 0.289 0.000 1.035 351 C CA -0.961 58.248 59.018 0.318 0.000 1.431 351 C CB -1.718 26.249 27.740 0.378 0.000 1.789 351 C HN 0.540 nan 8.230 nan 0.000 0.483 352 L N 6.285 127.686 121.223 0.296 0.000 2.416 352 L HA 0.314 4.651 4.340 -0.005 0.000 0.272 352 L C -1.534 175.510 176.870 0.289 0.000 1.161 352 L CA -0.911 54.110 54.840 0.303 0.000 0.845 352 L CB 0.711 42.973 42.059 0.338 0.000 1.119 352 L HN 0.341 nan 8.230 nan 0.000 0.464 353 P HA 0.243 nan 4.420 nan 0.000 0.280 353 P C -1.048 176.454 177.300 0.337 0.000 1.272 353 P CA -0.659 62.591 63.100 0.251 0.000 0.819 353 P CB 1.175 32.991 31.700 0.193 0.000 1.122 354 A N 1.034 124.004 122.820 0.250 0.000 2.462 354 A HA 0.527 4.843 4.320 -0.005 0.000 0.243 354 A C -0.115 177.649 177.584 0.299 0.000 1.076 354 A CA 0.138 52.307 52.037 0.219 0.000 0.773 354 A CB -0.904 18.173 19.000 0.127 0.000 1.010 354 A HN 0.568 nan 8.150 nan 0.000 0.493 355 F N -0.669 119.372 119.950 0.152 0.000 2.685 355 F HA 0.651 5.173 4.527 -0.009 0.000 0.315 355 F C -1.065 174.798 175.800 0.105 0.000 1.126 355 F CA -1.339 56.713 58.000 0.087 0.000 0.950 355 F CB 1.299 40.323 39.000 0.040 0.000 1.360 355 F HN 0.396 nan 8.300 nan 0.000 0.469 356 D N 0.761 121.268 120.400 0.179 0.000 2.217 356 D HA 0.548 5.185 4.640 -0.005 0.000 0.243 356 D C -0.189 176.039 176.300 -0.120 0.000 1.054 356 D CA -0.114 53.868 54.000 -0.029 0.000 0.838 356 D CB 2.086 42.813 40.800 -0.121 0.000 1.162 356 D HN 0.954 nan 8.370 nan 0.000 0.472 357 G N 0.699 109.308 108.800 -0.318 0.000 3.251 357 G HA2 0.634 4.591 3.960 -0.005 0.000 0.248 357 G HA3 0.634 4.591 3.960 -0.005 0.000 0.248 357 G C -0.915 173.165 174.900 -1.368 0.000 1.320 357 G CA -0.447 44.057 45.100 -0.994 0.000 0.982 357 G HN 0.336 nan 8.290 nan 0.000 0.575 358 F N -0.411 118.607 119.950 -1.553 0.000 2.809 358 F HA 0.554 5.078 4.527 -0.007 0.000 0.347 358 F C 1.207 176.840 175.800 -0.277 0.000 1.306 358 F CA -0.587 56.916 58.000 -0.827 0.000 1.084 358 F CB 0.228 38.688 39.000 -0.900 0.000 1.761 358 F HN 0.239 nan 8.300 nan 0.000 0.485 359 S N 1.369 117.151 115.700 0.138 0.000 2.568 359 S HA 0.409 4.876 4.470 -0.005 0.000 0.282 359 S C -0.426 174.415 174.600 0.402 0.000 1.338 359 S CA -0.311 57.950 58.200 0.102 0.000 1.045 359 S CB -0.162 62.977 63.200 -0.102 0.000 0.873 359 S HN 0.418 nan 8.310 nan 0.000 0.516 360 I N -1.217 119.585 120.570 0.387 0.000 2.730 360 I HA 0.895 5.061 4.170 -0.005 0.000 0.298 360 I C -0.188 176.117 176.117 0.313 0.000 1.089 360 I CA -1.392 60.022 61.300 0.189 0.000 1.041 360 I CB 1.820 39.802 38.000 -0.031 0.000 1.235 360 I HN 0.599 nan 8.210 nan 0.000 0.423 361 A N 3.414 126.474 122.820 0.400 0.000 2.240 361 A HA 0.376 4.693 4.320 -0.005 0.000 0.292 361 A C 0.401 178.116 177.584 0.219 0.000 1.121 361 A CA -0.119 52.084 52.037 0.275 0.000 0.851 361 A CB 0.228 19.375 19.000 0.245 0.000 1.167 361 A HN 0.911 nan 8.150 nan 0.000 0.503 362 D N -0.564 119.925 120.400 0.147 0.000 2.144 362 D HA 0.156 4.793 4.640 -0.005 0.000 0.199 362 D C 0.877 177.242 176.300 0.108 0.000 0.984 362 D CA 2.067 56.131 54.000 0.106 0.000 0.834 362 D CB 0.057 40.905 40.800 0.080 0.000 0.955 362 D HN 0.645 nan 8.370 nan 0.000 0.465 363 G N -1.277 107.592 108.800 0.115 0.000 2.643 363 G HA2 0.633 4.589 3.960 -0.005 0.000 0.305 363 G HA3 0.633 4.589 3.960 -0.005 0.000 0.305 363 G C -0.507 174.444 174.900 0.085 0.000 1.387 363 G CA -0.296 44.853 45.100 0.082 0.000 0.982 363 G HN 0.254 nan 8.290 nan 0.000 0.501 364 G N 0.268 109.096 108.800 0.047 0.000 2.600 364 G HA2 0.619 4.576 3.960 -0.005 0.000 0.293 364 G HA3 0.619 4.576 3.960 -0.005 0.000 0.293 364 G C -2.012 172.769 174.900 -0.199 0.000 1.408 364 G CA -0.696 44.329 45.100 -0.124 0.000 0.782 364 G HN 0.470 nan 8.290 nan 0.000 0.482 365 D N -0.191 119.964 120.400 -0.408 0.000 2.481 365 D HA 0.482 5.119 4.640 -0.005 0.000 0.244 365 D C -1.148 174.961 176.300 -0.319 0.000 1.057 365 D CA -0.350 53.477 54.000 -0.288 0.000 0.848 365 D CB 2.971 43.620 40.800 -0.250 0.000 1.388 365 D HN 0.219 nan 8.370 nan 0.000 0.475 366 L N 1.473 122.608 121.223 -0.146 0.000 2.298 366 L HA 0.314 4.651 4.340 -0.005 0.000 0.284 366 L C -0.769 176.013 176.870 -0.146 0.000 1.013 366 L CA -0.204 54.562 54.840 -0.123 0.000 0.824 366 L CB 1.391 43.447 42.059 -0.005 0.000 1.221 366 L HN 0.154 nan 8.230 nan 0.000 0.418 367 S N 5.796 121.380 115.700 -0.193 0.000 2.437 367 S HA 0.639 5.106 4.470 -0.005 0.000 0.305 367 S C -0.508 173.964 174.600 -0.214 0.000 1.109 367 S CA -0.569 57.514 58.200 -0.195 0.000 1.099 367 S CB 1.021 64.100 63.200 -0.201 0.000 1.004 367 S HN 0.459 nan 8.310 nan 0.000 0.475 368 L N 3.446 124.474 121.223 -0.326 0.000 2.265 368 L HA 0.443 4.780 4.340 -0.005 0.000 0.289 368 L C 0.071 176.481 176.870 -0.766 0.000 1.033 368 L CA -0.765 53.725 54.840 -0.583 0.000 0.814 368 L CB 0.571 42.019 42.059 -1.018 0.000 1.203 368 L HN 0.516 nan 8.230 nan 0.000 0.423 369 N N 2.693 121.190 118.700 -0.338 0.000 2.469 369 N HA 0.206 4.942 4.740 -0.005 0.000 0.239 369 N C 0.162 175.602 175.510 -0.118 0.000 1.053 369 N CA -0.062 52.873 53.050 -0.191 0.000 0.937 369 N CB 0.269 38.764 38.487 0.013 0.000 1.163 369 N HN 0.383 nan 8.380 nan 0.000 0.509 370 F N 1.680 121.570 119.950 -0.100 0.000 2.797 370 F HA 0.056 4.579 4.527 -0.008 0.000 0.302 370 F C 1.725 177.561 175.800 0.061 0.000 1.130 370 F CA -0.287 57.654 58.000 -0.099 0.000 1.387 370 F CB 0.489 39.385 39.000 -0.173 0.000 1.107 370 F HN 0.338 nan 8.300 nan 0.000 0.577 371 V N -1.109 118.912 119.914 0.178 0.000 3.141 371 V HA -0.085 4.031 4.120 -0.005 0.000 0.265 371 V C 0.584 176.768 176.094 0.151 0.000 1.126 371 V CA 1.051 63.427 62.300 0.127 0.000 1.141 371 V CB -1.027 30.820 31.823 0.040 0.000 0.743 371 V HN 0.169 nan 8.190 nan 0.000 0.492 372 T N -0.852 113.836 114.554 0.224 0.000 2.916 372 T HA 0.598 4.945 4.350 -0.005 0.000 0.305 372 T C 0.718 175.609 174.700 0.318 0.000 1.119 372 T CA 0.192 62.411 62.100 0.197 0.000 1.008 372 T CB 1.782 70.714 68.868 0.106 0.000 1.129 372 T HN 0.369 nan 8.240 nan 0.000 0.480 373 G N 1.049 109.964 108.800 0.191 0.000 2.194 373 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.236 373 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.236 373 G C -0.157 174.924 174.900 0.300 0.000 0.987 373 G CA -0.396 44.767 45.100 0.104 0.000 0.635 373 G HN 0.641 nan 8.290 nan 0.000 0.520 374 L N 1.113 122.592 121.223 0.426 0.000 2.360 374 L HA 0.678 5.015 4.340 -0.005 0.000 0.276 374 L C 0.598 177.566 176.870 0.164 0.000 1.121 374 L CA -0.382 54.667 54.840 0.348 0.000 0.845 374 L CB 0.971 43.182 42.059 0.253 0.000 1.143 374 L HN 0.214 nan 8.230 nan 0.000 0.452 375 L N 7.616 128.910 121.223 0.119 0.000 2.350 375 L HA 0.431 4.768 4.340 -0.005 0.000 0.275 375 L C -1.948 174.937 176.870 0.026 0.000 1.099 375 L CA -1.239 53.633 54.840 0.054 0.000 0.808 375 L CB 0.822 42.900 42.059 0.032 0.000 1.149 375 L HN 0.531 nan 8.230 nan 0.000 0.442 376 P HA 0.068 nan 4.420 nan 0.000 0.270 376 P C -1.931 175.360 177.300 -0.014 0.000 1.223 376 P CA -0.738 62.363 63.100 0.001 0.000 0.785 376 P CB 0.061 31.763 31.700 0.003 0.000 0.923 377 P HA -0.030 nan 4.420 nan 0.000 0.229 377 P C 0.260 177.543 177.300 -0.028 0.000 1.160 377 P CA 0.696 63.780 63.100 -0.025 0.000 0.777 377 P CB 0.227 31.906 31.700 -0.035 0.000 0.814 378 L N 0.375 121.577 121.223 -0.035 0.000 2.554 378 L HA 0.010 4.347 4.340 -0.005 0.000 0.293 378 L C 0.789 177.652 176.870 -0.011 0.000 1.252 378 L CA 0.762 55.578 54.840 -0.040 0.000 0.862 378 L CB -0.286 41.738 42.059 -0.058 0.000 1.113 378 L HN -0.049 nan 8.230 nan 0.000 0.510 379 L N 1.417 122.629 121.223 -0.018 0.000 2.350 379 L HA 0.322 4.659 4.340 -0.005 0.000 0.260 379 L C 1.244 178.128 176.870 0.023 0.000 1.015 379 L CA -0.728 54.121 54.840 0.015 0.000 0.821 379 L CB 1.824 43.888 42.059 0.009 0.000 1.370 379 L HN 0.555 nan 8.230 nan 0.000 0.416 380 T N 0.716 115.318 114.554 0.080 0.000 2.680 380 T HA -0.219 4.128 4.350 -0.005 0.000 0.268 380 T C 1.716 176.523 174.700 0.178 0.000 1.033 380 T CA 2.172 64.362 62.100 0.151 0.000 1.152 380 T CB -0.311 68.666 68.868 0.181 0.000 0.859 380 T HN 0.953 nan 8.240 nan 0.000 0.452 381 G N 1.391 110.260 108.800 0.115 0.000 2.462 381 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.220 381 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.220 381 G C 1.216 176.065 174.900 -0.086 0.000 1.121 381 G CA 0.793 45.926 45.100 0.056 0.000 0.758 381 G HN 0.437 nan 8.290 nan 0.000 0.559 382 D N 0.250 120.594 120.400 -0.093 0.000 2.350 382 D HA -0.077 4.560 4.640 -0.005 0.000 0.216 382 D C 2.566 178.714 176.300 -0.252 0.000 0.968 382 D CA 1.484 55.388 54.000 -0.159 0.000 0.894 382 D CB -0.035 40.683 40.800 -0.136 0.000 0.909 382 D HN 0.527 nan 8.370 nan 0.000 0.520 383 T N -2.353 112.041 114.554 -0.267 0.000 3.086 383 T HA 0.035 4.381 4.350 -0.005 0.000 0.250 383 T C 0.738 175.110 174.700 -0.547 0.000 1.074 383 T CA -0.379 61.512 62.100 -0.348 0.000 0.988 383 T CB 0.391 68.991 68.868 -0.447 0.000 0.988 383 T HN -0.002 nan 8.240 nan 0.000 0.530 384 E N 2.919 122.592 120.200 -0.878 0.000 2.415 384 E HA 0.179 4.526 4.350 -0.005 0.000 0.263 384 E C -2.517 173.561 176.600 -0.870 0.000 0.995 384 E CA -2.018 53.467 56.400 -1.525 0.000 0.915 384 E CB 0.606 29.583 29.700 -1.205 0.000 0.951 384 E HN 0.220 nan 8.360 nan 0.000 0.449 385 P HA 0.064 nan 4.420 nan 0.000 0.276 385 P C -0.412 176.312 177.300 -0.960 0.000 1.252 385 P CA -0.066 62.506 63.100 -0.879 0.000 0.802 385 P CB 0.962 31.692 31.700 -1.617 0.000 1.035 386 A N 1.512 123.827 122.820 -0.840 0.000 2.019 386 A HA -0.148 4.168 4.320 -0.005 0.000 0.219 386 A C 1.328 178.416 177.584 -0.827 0.000 1.164 386 A CA 1.488 53.106 52.037 -0.699 0.000 0.644 386 A CB -1.502 17.300 19.000 -0.330 0.000 0.805 386 A HN 0.669 nan 8.150 nan 0.000 0.449 387 F N 0.141 119.818 119.950 -0.454 0.000 2.664 387 F HA 0.215 4.738 4.527 -0.006 0.000 0.301 387 F C 0.522 176.220 175.800 -0.170 0.000 1.126 387 F CA -0.803 57.026 58.000 -0.284 0.000 1.373 387 F CB -1.857 37.059 39.000 -0.140 0.000 1.042 387 F HN 0.399 nan 8.300 nan 0.000 0.535 388 H N 2.004 120.947 119.070 -0.212 0.000 2.750 388 H HA -0.313 4.240 4.556 -0.006 0.000 0.236 388 H C 1.048 176.445 175.328 0.115 0.000 0.693 388 H CA 0.630 56.606 56.048 -0.119 0.000 1.469 388 H CB -1.004 28.677 29.762 -0.135 0.000 1.285 388 H HN 0.837 nan 8.280 nan 0.000 0.448 389 N N 0.212 119.125 118.700 0.355 0.000 2.758 389 N HA -0.271 4.465 4.740 -0.005 0.000 0.245 389 N C -1.042 174.626 175.510 0.262 0.000 1.059 389 N CA 1.450 54.701 53.050 0.335 0.000 0.900 389 N CB -1.065 37.592 38.487 0.283 0.000 1.145 389 N HN 0.564 nan 8.380 nan 0.000 0.590 390 D N 1.089 121.670 120.400 0.301 0.000 2.382 390 D HA 0.284 4.921 4.640 -0.005 0.000 0.245 390 D C 0.275 176.665 176.300 0.149 0.000 1.120 390 D CA -0.194 53.923 54.000 0.195 0.000 0.890 390 D CB 1.628 42.532 40.800 0.174 0.000 1.201 390 D HN 0.080 nan 8.370 nan 0.000 0.433 391 V N 3.024 122.987 119.914 0.082 0.000 2.455 391 V HA 0.286 4.403 4.120 -0.005 0.000 0.273 391 V C 0.731 176.818 176.094 -0.013 0.000 1.045 391 V CA -0.240 62.099 62.300 0.065 0.000 0.976 391 V CB 0.740 32.603 31.823 0.068 0.000 0.993 391 V HN 0.391 nan 8.190 nan 0.000 0.475 392 V N 2.630 122.515 119.914 -0.049 0.000 3.119 392 V HA 0.742 4.859 4.120 -0.005 0.000 0.311 392 V C -0.083 175.980 176.094 -0.051 0.000 1.259 392 V CA -0.655 61.551 62.300 -0.155 0.000 1.067 392 V CB 2.347 33.875 31.823 -0.492 0.000 1.123 392 V HN 0.605 nan 8.190 nan 0.000 0.463 393 T N 1.096 115.550 114.554 -0.166 0.000 3.630 393 T HA 0.348 4.694 4.350 -0.005 0.000 0.238 393 T C -0.913 173.676 174.700 -0.185 0.000 1.195 393 T CA 0.127 61.981 62.100 -0.409 0.000 1.433 393 T CB -0.716 67.745 68.868 -0.679 0.000 0.940 393 T HN 0.669 nan 8.240 nan 0.000 0.641 394 Y N 1.316 121.580 120.300 -0.059 0.000 2.301 394 Y HA 0.455 5.001 4.550 -0.006 0.000 0.325 394 Y C 1.199 177.206 175.900 0.179 0.000 1.203 394 Y CA 0.402 58.520 58.100 0.031 0.000 1.255 394 Y CB 0.750 39.233 38.460 0.038 0.000 1.232 394 Y HN 0.617 nan 8.280 nan 0.000 0.501 395 G N 3.781 112.199 108.800 -0.637 0.000 2.356 395 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.296 395 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.296 395 G C 0.110 175.042 174.900 0.053 0.000 1.022 395 G CA 0.193 45.134 45.100 -0.265 0.000 0.961 395 G HN 1.102 nan 8.290 nan 0.000 0.510 396 A N -0.328 122.521 122.820 0.048 0.000 2.498 396 A HA 0.602 4.919 4.320 -0.005 0.000 0.239 396 A C 0.602 178.269 177.584 0.137 0.000 1.068 396 A CA 1.137 53.287 52.037 0.190 0.000 0.766 396 A CB 0.295 19.343 19.000 0.080 0.000 1.003 396 A HN 1.628 nan 8.150 nan 0.000 0.497 397 Q N 0.237 120.152 119.800 0.192 0.000 2.534 397 Q HA 0.618 4.955 4.340 -0.005 0.000 0.290 397 Q C -1.178 174.908 176.000 0.144 0.000 0.991 397 Q CA -0.871 55.014 55.803 0.137 0.000 0.783 397 Q CB 1.186 30.002 28.738 0.130 0.000 1.470 397 Q HN 0.406 nan 8.270 nan 0.000 0.406 398 T N 1.183 115.798 114.554 0.103 0.000 2.799 398 T HA 0.562 4.909 4.350 -0.005 0.000 0.286 398 T C -0.820 173.925 174.700 0.074 0.000 0.973 398 T CA -0.384 61.767 62.100 0.085 0.000 1.035 398 T CB 1.078 69.982 68.868 0.060 0.000 0.932 398 T HN 0.372 nan 8.240 nan 0.000 0.469 399 V N 2.305 122.257 119.914 0.063 0.000 2.709 399 V HA 0.746 4.863 4.120 -0.005 0.000 0.308 399 V C -0.191 175.902 176.094 -0.002 0.000 1.062 399 V CA -1.162 61.167 62.300 0.049 0.000 0.901 399 V CB 1.933 33.807 31.823 0.085 0.000 1.003 399 V HN 1.024 nan 8.190 nan 0.000 0.425 400 A N 6.063 128.883 122.820 0.001 0.000 2.249 400 A HA 0.829 5.145 4.320 -0.005 0.000 0.314 400 A C -0.575 176.999 177.584 -0.017 0.000 1.290 400 A CA -0.305 51.736 52.037 0.007 0.000 0.893 400 A CB 0.057 19.084 19.000 0.045 0.000 1.165 400 A HN 0.749 nan 8.150 nan 0.000 0.530 401 I N 2.279 122.748 120.570 -0.170 0.000 2.412 401 I HA 0.442 4.608 4.170 -0.005 0.000 0.296 401 I C 0.922 176.766 176.117 -0.455 0.000 0.987 401 I CA -0.578 60.483 61.300 -0.398 0.000 1.180 401 I CB 2.128 39.670 38.000 -0.763 0.000 1.340 401 I HN 0.673 nan 8.210 nan 0.000 0.455 402 G N 7.142 115.581 108.800 -0.601 0.000 2.327 402 G HA2 0.570 4.527 3.960 -0.005 0.000 0.302 402 G HA3 0.570 4.527 3.960 -0.005 0.000 0.302 402 G C -0.545 173.951 174.900 -0.672 0.000 1.113 402 G CA -0.425 44.054 45.100 -1.036 0.000 0.921 402 G HN 0.418 nan 8.290 nan 0.000 0.425 403 L N 2.599 123.449 121.223 -0.622 0.000 2.309 403 L HA 0.684 5.021 4.340 -0.005 0.000 0.282 403 L C 0.453 177.134 176.870 -0.314 0.000 1.036 403 L CA -0.580 53.948 54.840 -0.520 0.000 0.806 403 L CB 1.735 43.359 42.059 -0.725 0.000 1.220 403 L HN 0.686 nan 8.230 nan 0.000 0.429 404 S N 0.303 115.909 115.700 -0.157 0.000 2.638 404 S HA 0.522 4.989 4.470 -0.005 0.000 0.274 404 S C -0.364 174.236 174.600 0.000 0.000 1.157 404 S CA -0.695 57.454 58.200 -0.085 0.000 0.826 404 S CB 2.014 65.145 63.200 -0.115 0.000 1.139 404 S HN 0.386 nan 8.310 nan 0.000 0.474 405 S N -0.178 115.517 115.700 -0.008 0.000 2.843 405 S HA 0.614 5.081 4.470 -0.005 0.000 0.249 405 S C 1.056 175.650 174.600 -0.010 0.000 1.047 405 S CA -0.073 58.129 58.200 0.003 0.000 1.042 405 S CB 0.242 63.447 63.200 0.009 0.000 0.936 405 S HN 1.789 nan 8.310 nan 0.000 0.531 406 G N 1.066 109.853 108.800 -0.023 0.000 2.339 406 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.209 406 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.209 406 G C 0.494 175.380 174.900 -0.024 0.000 1.015 406 G CA -0.245 44.842 45.100 -0.022 0.000 0.635 406 G HN 0.794 nan 8.290 nan 0.000 0.499 407 G N 0.579 109.364 108.800 -0.024 0.000 2.508 407 G HA2 0.688 4.644 3.960 -0.005 0.000 0.278 407 G HA3 0.688 4.644 3.960 -0.005 0.000 0.278 407 G C 0.756 175.638 174.900 -0.031 0.000 1.389 407 G CA 0.522 45.608 45.100 -0.022 0.000 1.050 407 G HN 1.576 nan 8.290 nan 0.000 0.522 408 A N 0.203 123.010 122.820 -0.022 0.000 2.540 408 A HA 0.481 4.797 4.320 -0.005 0.000 0.239 408 A C -1.916 175.637 177.584 -0.051 0.000 1.061 408 A CA -0.410 51.617 52.037 -0.017 0.000 0.758 408 A CB -0.427 18.575 19.000 0.003 0.000 0.991 408 A HN 0.417 nan 8.150 nan 0.000 0.502 409 P HA 0.302 nan 4.420 nan 0.000 0.274 409 P C -0.760 176.395 177.300 -0.242 0.000 1.237 409 P CA -0.141 62.815 63.100 -0.240 0.000 0.793 409 P CB 0.547 32.005 31.700 -0.404 0.000 0.977 410 Q N 0.963 120.556 119.800 -0.344 0.000 2.333 410 Q HA 0.353 4.690 4.340 -0.005 0.000 0.268 410 Q C -1.138 174.623 176.000 -0.398 0.000 1.007 410 Q CA -0.535 55.137 55.803 -0.217 0.000 0.810 410 Q CB 1.229 29.882 28.738 -0.140 0.000 1.264 410 Q HN 0.414 nan 8.270 nan 0.000 0.452 411 Y N 2.318 122.550 120.300 -0.114 0.000 2.404 411 Y HA 0.242 4.787 4.550 -0.008 0.000 0.344 411 Y C 0.104 175.927 175.900 -0.128 0.000 0.995 411 Y CA -0.384 57.636 58.100 -0.134 0.000 1.201 411 Y CB 0.623 39.018 38.460 -0.109 0.000 1.151 411 Y HN 0.365 nan 8.280 nan 0.000 0.517 412 M N 2.023 121.559 119.600 -0.107 0.000 2.300 412 M HA 0.294 4.771 4.480 -0.005 0.000 0.348 412 M C -0.150 176.108 176.300 -0.069 0.000 1.151 412 M CA -0.663 54.580 55.300 -0.096 0.000 1.046 412 M CB 1.564 34.067 32.600 -0.162 0.000 1.647 412 M HN 0.406 nan 8.290 nan 0.000 0.451 413 S N 3.368 119.048 115.700 -0.033 0.000 2.430 413 S HA 0.406 4.873 4.470 -0.005 0.000 0.289 413 S C -0.009 174.580 174.600 -0.019 0.000 1.143 413 S CA -0.647 57.542 58.200 -0.017 0.000 1.067 413 S CB 0.624 63.827 63.200 0.005 0.000 0.964 413 S HN 0.385 nan 8.310 nan 0.000 0.485 414 K N 2.248 122.631 120.400 -0.028 0.000 2.267 414 K HA 0.376 4.692 4.320 -0.005 0.000 0.246 414 K C -0.566 176.062 176.600 0.046 0.000 0.954 414 K CA -1.003 55.279 56.287 -0.008 0.000 0.824 414 K CB 1.048 33.512 32.500 -0.060 0.000 1.167 414 K HN 0.325 nan 8.250 nan 0.000 0.431 415 N N 2.125 120.877 118.700 0.087 0.000 2.434 415 N HA 0.325 5.062 4.740 -0.005 0.000 0.272 415 N C -1.545 174.040 175.510 0.125 0.000 1.040 415 N CA -0.354 52.800 53.050 0.173 0.000 0.956 415 N CB 0.566 39.226 38.487 0.288 0.000 1.108 415 N HN 0.502 nan 8.380 nan 0.000 0.481 416 L N 3.870 125.204 121.223 0.184 0.000 2.401 416 L HA 0.858 5.195 4.340 -0.005 0.000 0.266 416 L C -1.783 175.261 176.870 0.289 0.000 0.991 416 L CA -0.653 54.245 54.840 0.098 0.000 0.818 416 L CB 0.992 43.139 42.059 0.146 0.000 1.321 416 L HN 0.769 nan 8.230 nan 0.000 0.413 417 W N 2.970 124.350 121.300 0.134 0.000 3.066 417 W HA 0.631 5.289 4.660 -0.004 0.000 0.330 417 W C -2.141 174.468 176.519 0.150 0.000 1.253 417 W CA -1.213 56.209 57.345 0.128 0.000 1.187 417 W CB 0.347 29.857 29.460 0.083 0.000 1.434 417 W HN 0.241 nan 8.180 nan 0.000 0.572 418 V N 2.563 122.779 119.914 0.502 0.000 2.439 418 V HA 0.032 4.148 4.120 -0.005 0.000 0.271 418 V C 0.784 177.154 176.094 0.459 0.000 1.040 418 V CA 0.594 63.124 62.300 0.383 0.000 1.002 418 V CB 0.869 32.937 31.823 0.408 0.000 1.000 418 V HN 0.892 nan 8.190 nan 0.000 0.477 419 E N 3.753 124.137 120.200 0.307 0.000 2.132 419 E HA 0.127 4.474 4.350 -0.005 0.000 0.193 419 E C 0.694 177.422 176.600 0.215 0.000 0.951 419 E CA 0.237 56.826 56.400 0.315 0.000 0.843 419 E CB 0.576 30.401 29.700 0.210 0.000 0.807 419 E HN 0.766 nan 8.360 nan 0.000 0.467 420 Q N -0.901 119.009 119.800 0.184 0.000 2.594 420 Q HA 0.208 4.545 4.340 -0.005 0.000 0.278 420 Q C -2.242 173.884 176.000 0.211 0.000 0.961 420 Q CA -0.736 55.192 55.803 0.209 0.000 0.844 420 Q CB 1.215 30.038 28.738 0.142 0.000 1.475 420 Q HN 0.201 nan 8.270 nan 0.000 0.389 421 W N 3.341 124.664 121.300 0.039 0.000 2.471 421 W HA 0.525 5.180 4.660 -0.007 0.000 0.318 421 W C -1.331 175.196 176.519 0.013 0.000 1.034 421 W CA -0.281 57.058 57.345 -0.010 0.000 1.224 421 W CB 1.566 30.977 29.460 -0.082 0.000 1.335 421 W HN 0.620 nan 8.180 nan 0.000 0.452 422 Q N 5.391 124.949 119.800 -0.403 0.000 2.275 422 Q HA 0.194 4.531 4.340 -0.005 0.000 0.266 422 Q C -0.357 175.244 176.000 -0.664 0.000 1.002 422 Q CA -0.330 55.259 55.803 -0.357 0.000 0.761 422 Q CB 1.213 29.852 28.738 -0.165 0.000 1.255 422 Q HN 0.589 nan 8.270 nan 0.000 0.446 423 D N 3.826 123.857 120.400 -0.615 0.000 2.692 423 D HA -0.248 4.389 4.640 -0.005 0.000 0.233 423 D C 0.530 176.467 176.300 -0.605 0.000 1.172 423 D CA 1.631 55.349 54.000 -0.470 0.000 0.636 423 D CB -0.982 39.685 40.800 -0.221 0.000 1.028 423 D HN 1.144 nan 8.370 nan 0.000 0.419 424 G N -1.940 106.125 108.800 -1.225 0.000 2.157 424 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.248 424 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.248 424 G C 0.247 174.857 174.900 -0.483 0.000 0.979 424 G CA 0.194 44.942 45.100 -0.587 0.000 0.650 424 G HN 0.570 nan 8.290 nan 0.000 0.529 425 V N 1.085 120.548 119.914 -0.750 0.000 2.378 425 V HA 0.667 4.784 4.120 -0.005 0.000 0.288 425 V C 0.080 175.900 176.094 -0.457 0.000 1.016 425 V CA -0.911 61.105 62.300 -0.473 0.000 0.840 425 V CB 1.678 33.297 31.823 -0.340 0.000 0.994 425 V HN 0.399 nan 8.190 nan 0.000 0.431 426 L N 5.852 126.929 121.223 -0.244 0.000 2.260 426 L HA 0.521 4.858 4.340 -0.005 0.000 0.289 426 L C 0.190 177.013 176.870 -0.079 0.000 1.057 426 L CA 0.177 55.010 54.840 -0.011 0.000 0.811 426 L CB 0.710 42.936 42.059 0.279 0.000 1.184 426 L HN 0.652 nan 8.230 nan 0.000 0.429 427 R N 5.429 125.905 120.500 -0.040 0.000 2.255 427 R HA 0.583 4.919 4.340 -0.005 0.000 0.326 427 R C -1.427 174.864 176.300 -0.014 0.000 0.986 427 R CA -0.553 55.513 56.100 -0.057 0.000 0.847 427 R CB 0.628 30.891 30.300 -0.062 0.000 1.111 427 R HN 0.710 nan 8.270 nan 0.000 0.452 428 L N 4.033 125.231 121.223 -0.042 0.000 2.322 428 L HA 0.525 4.862 4.340 -0.005 0.000 0.281 428 L C -0.034 176.734 176.870 -0.171 0.000 1.014 428 L CA -1.101 53.712 54.840 -0.045 0.000 0.815 428 L CB 1.676 43.756 42.059 0.035 0.000 1.247 428 L HN 0.429 nan 8.230 nan 0.000 0.421 429 R N 2.153 122.399 120.500 -0.422 0.000 2.297 429 R HA 0.586 4.923 4.340 -0.005 0.000 0.308 429 R C -1.369 174.574 176.300 -0.595 0.000 1.029 429 R CA -0.295 55.422 56.100 -0.638 0.000 0.929 429 R CB 1.197 30.788 30.300 -1.182 0.000 1.046 429 R HN 0.393 nan 8.270 nan 0.000 0.461 430 V N 5.509 125.255 119.914 -0.280 0.000 2.443 430 V HA 0.495 4.612 4.120 -0.005 0.000 0.293 430 V C -0.588 175.472 176.094 -0.057 0.000 1.021 430 V CA -0.582 61.670 62.300 -0.080 0.000 0.848 430 V CB 1.103 33.068 31.823 0.236 0.000 0.998 430 V HN 0.993 nan 8.190 nan 0.000 0.424 431 E N 3.319 123.476 120.200 -0.071 0.000 2.442 431 E HA 0.749 5.096 4.350 -0.005 0.000 0.278 431 E C -0.039 176.595 176.600 0.057 0.000 1.082 431 E CA -0.486 55.920 56.400 0.010 0.000 0.861 431 E CB 1.682 31.386 29.700 0.006 0.000 1.462 431 E HN 1.383 nan 8.360 nan 0.000 0.458 432 G N -1.126 107.717 108.800 0.072 0.000 2.828 432 G HA2 0.215 4.172 3.960 -0.005 0.000 0.463 432 G HA3 0.215 4.172 3.960 -0.005 0.000 0.463 432 G C 0.810 175.735 174.900 0.043 0.000 1.394 432 G CA 0.760 45.904 45.100 0.074 0.000 0.862 432 G HN 1.984 nan 8.290 nan 0.000 0.540 433 G N -1.445 107.377 108.800 0.036 0.000 2.176 433 G HA2 0.458 4.415 3.960 -0.005 0.000 0.253 433 G HA3 0.458 4.415 3.960 -0.005 0.000 0.253 433 G C 1.766 176.666 174.900 0.001 0.000 0.979 433 G CA 0.790 45.898 45.100 0.013 0.000 0.641 433 G HN 3.318 nan 8.290 nan 0.000 0.530 434 G N -1.532 107.275 108.800 0.012 0.000 2.819 434 G HA2 0.312 4.269 3.960 -0.005 0.000 0.682 434 G HA3 0.312 4.269 3.960 -0.005 0.000 0.682 434 G C -0.140 174.758 174.900 -0.004 0.000 1.481 434 G CA 0.319 45.425 45.100 0.010 0.000 0.904 434 G HN 1.696 nan 8.290 nan 0.000 0.563 435 S N -0.845 114.861 115.700 0.010 0.000 2.704 435 S HA 0.870 5.336 4.470 -0.005 0.000 0.296 435 S C 0.149 174.761 174.600 0.020 0.000 1.138 435 S CA -0.057 58.151 58.200 0.013 0.000 0.875 435 S CB 1.828 65.072 63.200 0.073 0.000 1.151 435 S HN 1.680 nan 8.310 nan 0.000 0.500 436 I N -1.992 118.602 120.570 0.040 0.000 3.095 436 I HA 0.628 4.795 4.170 -0.005 0.000 0.310 436 I C -0.744 175.472 176.117 0.164 0.000 1.196 436 I CA -0.794 60.538 61.300 0.053 0.000 0.985 436 I CB 1.838 39.834 38.000 -0.006 0.000 1.250 436 I HN 0.383 nan 8.210 nan 0.000 0.446 437 T N 4.040 118.660 114.554 0.110 0.000 2.870 437 T HA 0.375 4.722 4.350 -0.005 0.000 0.300 437 T C -0.405 174.387 174.700 0.154 0.000 0.989 437 T CA 0.274 62.434 62.100 0.100 0.000 1.139 437 T CB -0.388 68.502 68.868 0.038 0.000 0.920 437 T HN 0.842 nan 8.240 nan 0.000 0.537 438 H N -0.388 118.670 119.070 -0.020 0.000 2.967 438 H HA 0.447 4.999 4.556 -0.007 0.000 0.318 438 H C -0.213 175.108 175.328 -0.012 0.000 1.375 438 H CA -0.750 55.277 56.048 -0.036 0.000 1.132 438 H CB 0.643 30.362 29.762 -0.072 0.000 1.848 438 H HN 0.497 nan 8.280 nan 0.000 0.524 439 S N 0.102 115.779 115.700 -0.037 0.000 2.628 439 S HA 0.260 4.727 4.470 -0.005 0.000 0.246 439 S C 0.063 174.680 174.600 0.029 0.000 1.062 439 S CA -0.405 57.765 58.200 -0.051 0.000 1.028 439 S CB 0.471 63.669 63.200 -0.002 0.000 0.985 439 S HN 0.601 nan 8.310 nan 0.000 0.551 440 N N 1.492 120.224 118.700 0.053 0.000 2.321 440 N HA 0.604 5.340 4.740 -0.005 0.000 0.290 440 N C -1.613 173.868 175.510 -0.047 0.000 1.212 440 N CA -0.278 52.728 53.050 -0.074 0.000 0.767 440 N CB 2.360 40.764 38.487 -0.138 0.000 1.494 440 N HN 0.376 nan 8.380 nan 0.000 0.479 441 S N 0.106 115.702 115.700 -0.175 0.000 2.548 441 S HA 0.435 4.901 4.470 -0.005 0.000 0.276 441 S C -1.192 173.284 174.600 -0.207 0.000 1.129 441 S CA -0.986 57.078 58.200 -0.227 0.000 0.931 441 S CB 2.284 65.380 63.200 -0.173 0.000 1.068 441 S HN 0.267 nan 8.310 nan 0.000 0.480 442 K N 2.309 122.528 120.400 -0.301 0.000 2.347 442 K HA 0.240 4.557 4.320 -0.005 0.000 0.262 442 K C -1.492 174.957 176.600 -0.251 0.000 1.052 442 K CA -0.041 56.130 56.287 -0.193 0.000 0.946 442 K CB 0.647 33.058 32.500 -0.148 0.000 1.220 442 K HN 0.699 nan 8.250 nan 0.000 0.450 443 W N 5.019 126.053 121.300 -0.444 0.000 2.315 443 W HA 0.244 4.902 4.660 -0.004 0.000 0.316 443 W C -1.682 174.660 176.519 -0.296 0.000 1.211 443 W CA -1.664 55.384 57.345 -0.494 0.000 1.201 443 W CB 0.362 29.131 29.460 -1.151 0.000 1.184 443 W HN 0.388 nan 8.180 nan 0.000 0.544 444 P HA 0.325 nan 4.420 nan 0.000 0.278 444 P C -0.663 176.738 177.300 0.167 0.000 1.258 444 P CA -0.435 62.723 63.100 0.097 0.000 0.811 444 P CB 0.889 32.638 31.700 0.080 0.000 1.063 445 A N 2.259 125.176 122.820 0.162 0.000 2.498 445 A HA 0.434 4.751 4.320 -0.005 0.000 0.239 445 A C 0.306 178.016 177.584 0.210 0.000 1.068 445 A CA 0.287 52.447 52.037 0.204 0.000 0.766 445 A CB -0.652 18.446 19.000 0.164 0.000 1.003 445 A HN 0.527 nan 8.150 nan 0.000 0.497 446 M N 1.370 121.123 119.600 0.256 0.000 2.446 446 M HA 0.340 4.816 4.480 -0.005 0.000 0.294 446 M C -0.830 175.623 176.300 0.254 0.000 1.158 446 M CA -0.181 55.269 55.300 0.249 0.000 0.899 446 M CB 2.802 35.580 32.600 0.295 0.000 1.687 446 M HN 0.561 nan 8.290 nan 0.000 0.455 447 T N 2.201 116.894 114.554 0.232 0.000 2.770 447 T HA 0.547 4.894 4.350 -0.005 0.000 0.283 447 T C -0.593 174.274 174.700 0.278 0.000 0.988 447 T CA -0.525 61.727 62.100 0.253 0.000 0.957 447 T CB 1.172 70.170 68.868 0.216 0.000 0.930 447 T HN 0.383 nan 8.240 nan 0.000 0.443 448 V N 3.902 124.003 119.914 0.311 0.000 2.370 448 V HA 0.530 4.646 4.120 -0.005 0.000 0.283 448 V C -0.008 176.295 176.094 0.347 0.000 1.023 448 V CA -0.499 62.014 62.300 0.353 0.000 0.857 448 V CB 1.424 33.476 31.823 0.381 0.000 0.985 448 V HN 0.956 nan 8.190 nan 0.000 0.443 449 S N 4.572 120.495 115.700 0.372 0.000 2.542 449 S HA 0.934 5.401 4.470 -0.005 0.000 0.293 449 S C -1.179 173.716 174.600 0.492 0.000 1.089 449 S CA -0.668 57.663 58.200 0.217 0.000 0.961 449 S CB 1.823 65.138 63.200 0.191 0.000 1.062 449 S HN 0.790 nan 8.310 nan 0.000 0.483 450 Y N -1.093 119.324 120.300 0.195 0.000 2.662 450 Y HA 0.585 5.131 4.550 -0.007 0.000 0.334 450 Y C -3.400 172.444 175.900 -0.093 0.000 1.185 450 Y CA -2.440 55.707 58.100 0.078 0.000 1.074 450 Y CB 0.292 38.715 38.460 -0.062 0.000 1.330 450 Y HN 0.366 nan 8.280 nan 0.000 0.458 451 P HA 0.118 nan 4.420 nan 0.000 0.267 451 P C -0.751 176.360 177.300 -0.316 0.000 1.209 451 P CA 0.058 62.968 63.100 -0.318 0.000 0.763 451 P CB 1.282 32.817 31.700 -0.276 0.000 0.816 452 R N 2.565 122.868 120.500 -0.329 0.000 2.410 452 R HA 0.295 4.632 4.340 -0.005 0.000 0.288 452 R C 0.316 176.501 176.300 -0.193 0.000 1.051 452 R CA -0.462 55.462 56.100 -0.294 0.000 1.021 452 R CB 0.586 30.721 30.300 -0.274 0.000 1.032 452 R HN 0.422 nan 8.270 nan 0.000 0.481 453 S N 3.229 118.759 115.700 -0.283 0.000 2.564 453 S HA 0.323 4.789 4.470 -0.005 0.000 0.278 453 S C -0.786 173.773 174.600 -0.069 0.000 1.333 453 S CA -0.453 57.575 58.200 -0.287 0.000 1.048 453 S CB 0.163 63.138 63.200 -0.376 0.000 0.900 453 S HN 0.409 nan 8.310 nan 0.000 0.505 454 F N 0.919 120.804 119.950 -0.108 0.000 2.613 454 F HA 0.846 5.370 4.527 -0.006 0.000 0.310 454 F C -0.334 175.458 175.800 -0.012 0.000 1.085 454 F CA -0.778 57.200 58.000 -0.037 0.000 0.945 454 F CB 1.251 40.250 39.000 -0.002 0.000 1.298 454 F HN 0.599 nan 8.300 nan 0.000 0.455 455 T N 0.000 114.589 114.554 0.058 0.000 3.816 455 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 455 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 455 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 455 T HN 0.000 nan 8.240 nan 0.000 0.658