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 1fqk_1_D DATA FIRST_RESID 277 DATA SEQUENCE FWDLNAKLVD IPTKMRVERW AFNFSELIRD PKGRQSFQHF LRKEFSGENL DATA SEQUENCE GFWEACEDLK YGDQSKVKEK AEEIYKLFLA PGARRWINID GKTMDITVKG DATA SEQUENCE LKHPHRYVLD AAQTHIYMLM KKDSYARYLK SPIYKEMLAK AIE 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 277 F HA 0.000 nan 4.527 nan 0.000 0.279 277 F C 0.000 175.718 175.800 -0.136 0.000 0.967 277 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 277 F CB 0.000 39.045 39.000 0.075 0.000 1.145 278 W N 2.682 124.097 121.300 0.192 0.000 2.655 278 W HA 0.541 5.201 4.660 -0.000 0.000 0.358 278 W C -0.603 175.950 176.519 0.056 0.000 1.100 278 W CA -0.471 56.933 57.345 0.099 0.000 1.195 278 W CB 0.388 29.924 29.460 0.128 0.000 1.403 278 W HN -0.251 nan 8.180 nan 0.000 0.589 279 D N 1.209 121.772 120.400 0.272 0.000 2.198 279 D HA 0.422 5.062 4.640 0.000 0.000 0.247 279 D C 0.023 176.414 176.300 0.152 0.000 1.010 279 D CA -0.487 53.609 54.000 0.161 0.000 0.880 279 D CB 1.672 42.529 40.800 0.094 0.000 1.209 279 D HN 0.064 nan 8.370 nan 0.000 0.451 280 L N 1.233 122.521 121.223 0.107 0.000 2.476 280 L HA 0.111 4.451 4.340 0.000 0.000 0.255 280 L C 1.218 178.131 176.870 0.071 0.000 1.218 280 L CA -0.394 54.495 54.840 0.082 0.000 0.819 280 L CB 0.225 42.324 42.059 0.066 0.000 1.119 280 L HN 0.248 nan 8.230 nan 0.000 0.485 281 N N 0.818 119.551 118.700 0.056 0.000 2.663 281 N HA 0.126 4.866 4.740 0.000 0.000 0.250 281 N C 0.388 175.925 175.510 0.045 0.000 1.129 281 N CA -0.028 53.051 53.050 0.049 0.000 0.995 281 N CB 1.339 39.849 38.487 0.039 0.000 1.324 281 N HN 0.694 nan 8.380 nan 0.000 0.512 282 A N 3.370 126.217 122.820 0.046 0.000 2.248 282 A HA -0.058 4.262 4.320 0.000 0.000 0.210 282 A C 1.465 179.073 177.584 0.039 0.000 1.174 282 A CA 0.876 52.939 52.037 0.043 0.000 0.750 282 A CB 0.003 19.028 19.000 0.041 0.000 0.780 282 A HN 0.630 nan 8.150 nan 0.000 0.478 283 K N -0.277 120.146 120.400 0.037 0.000 2.387 283 K HA 0.305 4.625 4.320 0.000 0.000 0.198 283 K C -0.469 176.151 176.600 0.033 0.000 1.022 283 K CA -0.195 56.112 56.287 0.034 0.000 1.128 283 K CB 0.203 32.722 32.500 0.031 0.000 0.853 283 K HN 0.387 nan 8.250 nan 0.000 0.523 284 L N 2.827 124.071 121.223 0.035 0.000 2.360 284 L HA 0.071 4.411 4.340 0.000 0.000 0.276 284 L C 0.548 177.441 176.870 0.037 0.000 1.121 284 L CA -0.691 54.169 54.840 0.033 0.000 0.845 284 L CB 0.689 42.768 42.059 0.033 0.000 1.143 284 L HN -0.038 nan 8.230 nan 0.000 0.452 285 V N -0.164 119.771 119.914 0.035 0.000 2.509 285 V HA -0.009 4.111 4.120 0.000 0.000 0.297 285 V C 0.249 176.371 176.094 0.047 0.000 1.014 285 V CA -0.560 61.764 62.300 0.040 0.000 1.127 285 V CB 0.556 32.400 31.823 0.034 0.000 0.925 285 V HN 0.684 nan 8.190 nan 0.000 0.480 286 D N 5.376 125.812 120.400 0.059 0.000 2.344 286 D HA 0.318 4.958 4.640 0.000 0.000 0.253 286 D C -0.292 176.056 176.300 0.079 0.000 1.255 286 D CA -0.109 53.934 54.000 0.072 0.000 0.894 286 D CB 0.369 41.222 40.800 0.088 0.000 1.067 286 D HN 0.667 nan 8.370 nan 0.000 0.492 287 I N 5.698 126.305 120.570 0.063 0.000 2.382 287 I HA 0.263 4.433 4.170 0.000 0.000 0.285 287 I C -1.988 174.156 176.117 0.044 0.000 1.007 287 I CA -2.066 59.266 61.300 0.053 0.000 1.142 287 I CB 1.775 39.793 38.000 0.030 0.000 1.289 287 I HN 0.212 nan 8.210 nan 0.000 0.453 288 P HA 0.131 nan 4.420 nan 0.000 0.271 288 P C 0.309 177.578 177.300 -0.051 0.000 1.216 288 P CA -0.270 62.836 63.100 0.010 0.000 0.776 288 P CB 0.485 32.179 31.700 -0.009 0.000 0.881 289 T N -0.332 114.193 114.554 -0.049 0.000 2.732 289 T HA 0.031 4.381 4.350 0.000 0.000 0.365 289 T C 1.171 175.799 174.700 -0.120 0.000 1.077 289 T CA 0.103 62.166 62.100 -0.062 0.000 1.044 289 T CB 0.502 69.349 68.868 -0.035 0.000 1.220 289 T HN 0.373 nan 8.240 nan 0.000 0.517 290 K N -0.645 119.689 120.400 -0.110 0.000 2.141 290 K HA 0.132 4.452 4.320 0.000 0.000 0.202 290 K C 2.504 179.009 176.600 -0.158 0.000 1.045 290 K CA 0.453 56.652 56.287 -0.147 0.000 0.971 290 K CB -0.236 32.199 32.500 -0.108 0.000 0.795 290 K HN 0.690 nan 8.250 nan 0.000 0.459 291 M N 1.138 120.685 119.600 -0.089 0.000 2.195 291 M HA -0.214 4.266 4.480 0.000 0.000 0.260 291 M C 2.120 178.380 176.300 -0.068 0.000 1.066 291 M CA 1.575 56.849 55.300 -0.044 0.000 1.089 291 M CB -0.061 32.546 32.600 0.012 0.000 1.377 291 M HN 0.080 nan 8.290 nan 0.000 0.411 292 R N -0.408 120.020 120.500 -0.120 0.000 2.093 292 R HA -0.051 4.289 4.340 0.000 0.000 0.224 292 R C 1.679 177.656 176.300 -0.537 0.000 1.101 292 R CA 1.376 57.386 56.100 -0.150 0.000 0.979 292 R CB -0.074 30.187 30.300 -0.064 0.000 0.877 292 R HN 0.389 nan 8.270 nan 0.000 0.441 293 V N 1.334 120.833 119.914 -0.692 0.000 2.488 293 V HA -0.134 3.986 4.120 0.000 0.000 0.246 293 V C 1.873 177.606 176.094 -0.602 0.000 1.046 293 V CA 1.728 63.351 62.300 -1.128 0.000 1.053 293 V CB -0.333 31.031 31.823 -0.766 0.000 0.679 293 V HN 0.378 nan 8.190 nan 0.000 0.458 294 E N 0.349 120.320 120.200 -0.381 0.000 2.072 294 E HA -0.241 4.109 4.350 0.000 0.000 0.191 294 E C 2.365 178.677 176.600 -0.479 0.000 0.985 294 E CA 1.071 57.275 56.400 -0.327 0.000 0.801 294 E CB -0.259 29.241 29.700 -0.333 0.000 0.750 294 E HN 0.447 nan 8.360 nan 0.000 0.452 295 R N 0.531 120.830 120.500 -0.336 0.000 2.170 295 R HA -0.182 4.158 4.340 0.000 0.000 0.242 295 R C 1.525 177.942 176.300 0.196 0.000 1.145 295 R CA 1.468 57.557 56.100 -0.018 0.000 0.984 295 R CB -0.111 30.351 30.300 0.270 0.000 0.869 295 R HN 0.248 nan 8.270 nan 0.000 0.455 296 W N -0.327 120.978 121.300 0.009 0.000 2.525 296 W HA 0.042 4.702 4.660 -0.000 0.000 0.259 296 W C 2.016 178.551 176.519 0.027 0.000 1.253 296 W CA 0.609 57.981 57.345 0.045 0.000 1.262 296 W CB -0.602 28.917 29.460 0.097 0.000 1.122 296 W HN 0.263 nan 8.180 nan 0.000 0.607 297 A N -1.367 121.510 122.820 0.095 0.000 2.081 297 A HA 0.063 4.383 4.320 0.000 0.000 0.214 297 A C 1.626 179.265 177.584 0.093 0.000 1.158 297 A CA 0.364 52.398 52.037 -0.005 0.000 0.724 297 A CB -0.873 18.053 19.000 -0.122 0.000 0.826 297 A HN 0.062 nan 8.150 nan 0.000 0.463 298 F N 0.461 120.512 119.950 0.169 0.000 2.171 298 F HA 0.039 4.566 4.527 0.000 0.000 0.300 298 F C 1.122 177.009 175.800 0.145 0.000 1.090 298 F CA 0.992 59.070 58.000 0.130 0.000 1.293 298 F CB -0.118 38.945 39.000 0.106 0.000 1.013 298 F HN 0.275 nan 8.300 nan 0.000 0.486 299 N N -1.831 117.081 118.700 0.353 0.000 2.710 299 N HA -0.038 4.702 4.740 0.000 0.000 0.257 299 N C 0.056 175.603 175.510 0.060 0.000 1.140 299 N CA -0.448 52.735 53.050 0.221 0.000 0.953 299 N CB 0.397 38.983 38.487 0.166 0.000 1.664 299 N HN -0.078 nan 8.380 nan 0.000 0.497 300 F N 2.758 122.424 119.950 -0.472 0.000 2.202 300 F HA -0.090 4.437 4.527 0.000 0.000 0.301 300 F C 2.341 177.826 175.800 -0.525 0.000 1.082 300 F CA 1.947 59.318 58.000 -1.049 0.000 1.313 300 F CB -0.282 37.886 39.000 -1.387 0.000 1.024 300 F HN 0.573 nan 8.300 nan 0.000 0.495 301 S N -0.396 115.146 115.700 -0.263 0.000 2.419 301 S HA -0.156 4.315 4.470 0.000 0.000 0.233 301 S C 2.004 176.481 174.600 -0.206 0.000 1.016 301 S CA 1.382 59.469 58.200 -0.188 0.000 0.974 301 S CB -0.309 62.905 63.200 0.022 0.000 0.786 301 S HN 0.456 nan 8.310 nan 0.000 0.492 302 E N 0.799 120.929 120.200 -0.116 0.000 2.076 302 E HA -0.006 4.344 4.350 0.000 0.000 0.190 302 E C 2.063 178.558 176.600 -0.174 0.000 0.979 302 E CA 0.592 56.984 56.400 -0.013 0.000 0.807 302 E CB -0.723 29.094 29.700 0.195 0.000 0.761 302 E HN 0.482 nan 8.360 nan 0.000 0.454 303 L N 1.302 122.333 121.223 -0.320 0.000 1.994 303 L HA -0.073 4.267 4.340 0.000 0.000 0.208 303 L C 2.280 178.706 176.870 -0.740 0.000 1.071 303 L CA 1.487 55.939 54.840 -0.647 0.000 0.745 303 L CB -0.544 41.227 42.059 -0.480 0.000 0.892 303 L HN 0.084 nan 8.230 nan 0.000 0.431 304 I N -0.866 119.187 120.570 -0.861 0.000 2.614 304 I HA -0.203 3.967 4.170 0.000 0.000 0.258 304 I C 1.519 177.286 176.117 -0.584 0.000 1.189 304 I CA 0.885 61.657 61.300 -0.879 0.000 1.462 304 I CB -0.065 37.042 38.000 -1.489 0.000 1.092 304 I HN 0.285 nan 8.210 nan 0.000 0.442 305 R N 0.441 120.707 120.500 -0.390 0.000 2.586 305 R HA 0.113 4.454 4.340 0.000 0.000 0.306 305 R C -0.462 175.789 176.300 -0.082 0.000 1.079 305 R CA -0.068 55.951 56.100 -0.135 0.000 1.083 305 R CB -0.074 30.203 30.300 -0.039 0.000 1.306 305 R HN 0.164 nan 8.270 nan 0.000 0.567 306 D N 0.151 120.446 120.400 -0.175 0.000 2.471 306 D HA 0.169 4.809 4.640 0.000 0.000 0.245 306 D C -2.088 174.145 176.300 -0.113 0.000 1.116 306 D CA -2.322 51.616 54.000 -0.103 0.000 0.853 306 D CB 2.183 42.894 40.800 -0.149 0.000 1.123 306 D HN -0.211 nan 8.370 nan 0.000 0.540 307 P HA -0.224 nan 4.420 nan 0.000 0.219 307 P C 1.088 178.389 177.300 0.001 0.000 1.161 307 P CA 1.552 64.662 63.100 0.015 0.000 0.909 307 P CB 0.425 32.160 31.700 0.059 0.000 0.793 308 K N -0.701 119.731 120.400 0.052 0.000 2.217 308 K HA 0.015 4.335 4.320 0.000 0.000 0.202 308 K C 2.060 178.605 176.600 -0.092 0.000 1.051 308 K CA 1.502 57.854 56.287 0.108 0.000 0.952 308 K CB -1.242 31.443 32.500 0.308 0.000 0.736 308 K HN 0.100 nan 8.250 nan 0.000 0.453 309 G N 0.393 108.879 108.800 -0.522 0.000 2.414 309 G HA2 -0.227 3.733 3.960 0.000 0.000 0.215 309 G HA3 -0.227 3.733 3.960 0.000 0.000 0.215 309 G C 1.478 176.083 174.900 -0.492 0.000 1.188 309 G CA 0.452 44.841 45.100 -1.186 0.000 0.783 309 G HN 0.252 nan 8.290 nan 0.000 0.537 310 R N -0.033 120.286 120.500 -0.302 0.000 2.091 310 R HA -0.120 4.220 4.340 0.000 0.000 0.238 310 R C 2.663 178.951 176.300 -0.020 0.000 1.136 310 R CA 1.560 57.593 56.100 -0.111 0.000 0.959 310 R CB -0.406 29.852 30.300 -0.070 0.000 0.856 310 R HN 0.505 nan 8.270 nan 0.000 0.437 311 Q N 0.140 119.934 119.800 -0.010 0.000 2.096 311 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 311 Q C 2.152 178.223 176.000 0.119 0.000 0.982 311 Q CA 2.031 57.867 55.803 0.055 0.000 0.850 311 Q CB -0.042 28.737 28.738 0.068 0.000 0.901 311 Q HN 0.195 nan 8.270 nan 0.000 0.422 312 S N -0.576 115.213 115.700 0.149 0.000 2.345 312 S HA -0.130 4.340 4.470 0.000 0.000 0.219 312 S C 1.660 176.472 174.600 0.352 0.000 1.031 312 S CA 0.884 59.271 58.200 0.311 0.000 0.984 312 S CB -0.597 62.876 63.200 0.456 0.000 0.874 312 S HN 0.586 nan 8.310 nan 0.000 0.451 313 F N 1.791 121.679 119.950 -0.102 0.000 2.154 313 F HA -0.219 4.308 4.527 0.000 0.000 0.301 313 F C 2.617 178.427 175.800 0.017 0.000 1.087 313 F CA 1.788 59.630 58.000 -0.263 0.000 1.274 313 F CB -0.179 38.548 39.000 -0.455 0.000 1.009 313 F HN 0.371 nan 8.300 nan 0.000 0.485 314 Q N -0.640 119.162 119.800 0.003 0.000 2.084 314 Q HA -0.323 4.017 4.340 0.000 0.000 0.202 314 Q C 2.055 178.067 176.000 0.020 0.000 0.978 314 Q CA 1.958 57.718 55.803 -0.072 0.000 0.844 314 Q CB -0.302 28.439 28.738 0.006 0.000 0.898 314 Q HN 0.595 nan 8.270 nan 0.000 0.426 315 H N -0.569 118.542 119.070 0.068 0.000 2.389 315 H HA -0.141 4.415 4.556 0.000 0.000 0.299 315 H C 1.526 176.944 175.328 0.150 0.000 1.081 315 H CA 1.775 57.882 56.048 0.098 0.000 1.345 315 H CB -0.371 29.483 29.762 0.152 0.000 1.393 315 H HN 0.341 nan 8.280 nan 0.000 0.520 316 F N 0.694 120.642 119.950 -0.003 0.000 2.113 316 F HA -0.106 4.421 4.527 0.000 0.000 0.297 316 F C 2.038 177.775 175.800 -0.104 0.000 1.103 316 F CA 1.273 59.276 58.000 0.005 0.000 1.248 316 F CB -0.728 38.498 39.000 0.377 0.000 0.999 316 F HN 0.188 nan 8.300 nan 0.000 0.475 317 L N 0.072 121.084 121.223 -0.352 0.000 2.043 317 L HA -0.252 4.088 4.340 0.000 0.000 0.212 317 L C 2.747 179.385 176.870 -0.386 0.000 1.075 317 L CA 1.409 55.955 54.840 -0.490 0.000 0.752 317 L CB -0.711 41.048 42.059 -0.499 0.000 0.891 317 L HN 0.097 nan 8.230 nan 0.000 0.432 318 R N 0.145 120.457 120.500 -0.313 0.000 2.120 318 R HA -0.181 4.159 4.340 0.000 0.000 0.234 318 R C 2.242 178.256 176.300 -0.477 0.000 1.123 318 R CA 1.036 56.928 56.100 -0.346 0.000 0.975 318 R CB -0.259 29.907 30.300 -0.224 0.000 0.866 318 R HN 0.371 nan 8.270 nan 0.000 0.446 319 K N 1.183 121.345 120.400 -0.396 0.000 2.148 319 K HA -0.125 4.195 4.320 0.000 0.000 0.204 319 K C 0.972 177.451 176.600 -0.201 0.000 1.050 319 K CA 1.256 57.361 56.287 -0.303 0.000 0.942 319 K CB 0.191 32.565 32.500 -0.212 0.000 0.724 319 K HN 0.170 nan 8.250 nan 0.000 0.446 320 E N -0.312 119.717 120.200 -0.286 0.000 2.463 320 E HA 0.023 4.373 4.350 0.000 0.000 0.193 320 E C -0.857 175.819 176.600 0.126 0.000 1.041 320 E CA -0.277 56.062 56.400 -0.101 0.000 0.879 320 E CB 0.129 29.627 29.700 -0.337 0.000 0.997 320 E HN 0.193 nan 8.360 nan 0.000 0.478 321 F N 0.793 120.645 119.950 -0.163 0.000 2.983 321 F HA -0.249 4.278 4.527 0.000 0.000 0.288 321 F C 0.620 176.356 175.800 -0.106 0.000 0.980 321 F CA 0.987 58.923 58.000 -0.108 0.000 0.965 321 F CB -2.184 36.770 39.000 -0.076 0.000 0.967 321 F HN 0.041 nan 8.300 nan 0.000 0.800 322 S N -2.346 113.327 115.700 -0.046 0.000 3.082 322 S HA 0.426 4.896 4.470 0.000 0.000 0.253 322 S C 1.544 176.092 174.600 -0.086 0.000 0.961 322 S CA -0.025 58.143 58.200 -0.053 0.000 1.129 322 S CB 0.493 63.640 63.200 -0.088 0.000 1.083 322 S HN 0.569 nan 8.310 nan 0.000 0.605 323 G N 3.357 112.100 108.800 -0.094 0.000 2.462 323 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 323 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 323 G C 1.502 176.421 174.900 0.032 0.000 1.121 323 G CA 1.170 46.223 45.100 -0.079 0.000 0.758 323 G HN 0.724 nan 8.290 nan 0.000 0.559 324 E N 1.712 121.972 120.200 0.101 0.000 2.118 324 E HA -0.225 4.125 4.350 0.000 0.000 0.195 324 E C 1.834 178.554 176.600 0.200 0.000 0.992 324 E CA 1.441 57.986 56.400 0.241 0.000 0.804 324 E CB -1.036 28.823 29.700 0.265 0.000 0.741 324 E HN 0.608 nan 8.360 nan 0.000 0.458 325 N N 0.652 119.418 118.700 0.111 0.000 2.104 325 N HA -0.161 4.579 4.740 0.000 0.000 0.190 325 N C 1.964 177.589 175.510 0.191 0.000 1.024 325 N CA 1.278 54.410 53.050 0.136 0.000 0.853 325 N CB -0.184 38.349 38.487 0.077 0.000 1.008 325 N HN 0.064 nan 8.380 nan 0.000 0.424 326 L N 0.866 122.145 121.223 0.093 0.000 2.072 326 L HA 0.114 4.454 4.340 0.000 0.000 0.205 326 L C 2.207 179.179 176.870 0.170 0.000 1.079 326 L CA 1.428 56.337 54.840 0.115 0.000 0.752 326 L CB -1.023 41.003 42.059 -0.055 0.000 0.906 326 L HN 0.118 nan 8.230 nan 0.000 0.436 327 G N -0.987 107.904 108.800 0.151 0.000 2.440 327 G HA2 -0.369 3.591 3.960 0.000 0.000 0.218 327 G HA3 -0.369 3.591 3.960 0.000 0.000 0.218 327 G C 1.581 176.475 174.900 -0.011 0.000 1.154 327 G CA 0.983 46.194 45.100 0.185 0.000 0.767 327 G HN 0.438 nan 8.290 nan 0.000 0.552 328 F N 0.140 119.840 119.950 -0.416 0.000 2.075 328 F HA -0.035 4.492 4.527 0.000 0.000 0.297 328 F C 2.337 177.940 175.800 -0.329 0.000 1.113 328 F CA 1.462 58.950 58.000 -0.854 0.000 1.218 328 F CB -0.526 38.069 39.000 -0.674 0.000 0.984 328 F HN 0.260 nan 8.300 nan 0.000 0.472 329 W N 1.865 123.041 121.300 -0.207 0.000 2.321 329 W HA -0.239 4.421 4.660 -0.000 0.000 0.306 329 W C 2.248 178.597 176.519 -0.283 0.000 1.217 329 W CA 2.590 59.807 57.345 -0.212 0.000 1.257 329 W CB -0.333 29.127 29.460 0.000 0.000 1.145 329 W HN 0.183 nan 8.180 nan 0.000 0.509 330 E N -0.462 119.714 120.200 -0.040 0.000 2.107 330 E HA -0.150 4.200 4.350 0.000 0.000 0.191 330 E C 2.346 178.764 176.600 -0.304 0.000 0.982 330 E CA 1.090 57.407 56.400 -0.138 0.000 0.809 330 E CB -0.649 29.089 29.700 0.063 0.000 0.756 330 E HN 0.310 nan 8.360 nan 0.000 0.459 331 A N 1.151 123.786 122.820 -0.309 0.000 1.902 331 A HA -0.197 4.123 4.320 0.000 0.000 0.217 331 A C 2.455 179.786 177.584 -0.422 0.000 1.181 331 A CA 1.243 53.120 52.037 -0.267 0.000 0.623 331 A CB -0.917 17.985 19.000 -0.162 0.000 0.818 331 A HN 0.344 nan 8.150 nan 0.000 0.443 332 C N -1.171 117.720 119.300 -0.683 0.000 2.436 332 C HA -0.076 4.384 4.460 0.000 0.000 0.277 332 C C 2.621 177.229 174.990 -0.636 0.000 1.241 332 C CA 1.374 59.982 59.018 -0.684 0.000 1.721 332 C CB -1.192 26.031 27.740 -0.861 0.000 2.043 332 C HN 0.730 nan 8.230 nan 0.000 0.472 333 E N 0.695 120.399 120.200 -0.827 0.000 2.331 333 E HA -0.194 4.156 4.350 0.000 0.000 0.199 333 E C 1.433 177.681 176.600 -0.586 0.000 1.008 333 E CA 1.299 57.175 56.400 -0.872 0.000 0.843 333 E CB -0.290 28.730 29.700 -1.132 0.000 0.761 333 E HN 0.734 nan 8.360 nan 0.000 0.507 334 D N -1.640 118.521 120.400 -0.398 0.000 2.240 334 D HA -0.071 4.569 4.640 0.000 0.000 0.206 334 D C 1.712 177.899 176.300 -0.188 0.000 0.963 334 D CA 0.284 54.149 54.000 -0.224 0.000 0.863 334 D CB 0.048 40.761 40.800 -0.145 0.000 0.973 334 D HN 0.192 nan 8.370 nan 0.000 0.501 335 L N 0.915 121.994 121.223 -0.239 0.000 2.046 335 L HA -0.060 4.280 4.340 0.000 0.000 0.208 335 L C 1.905 178.661 176.870 -0.191 0.000 1.077 335 L CA 1.785 56.508 54.840 -0.194 0.000 0.747 335 L CB -0.408 41.517 42.059 -0.223 0.000 0.896 335 L HN -0.097 nan 8.230 nan 0.000 0.432 336 K N -1.197 119.048 120.400 -0.259 0.000 2.001 336 K HA -0.114 4.206 4.320 0.000 0.000 0.208 336 K C 0.916 177.616 176.600 0.167 0.000 1.048 336 K CA 1.652 57.836 56.287 -0.171 0.000 0.932 336 K CB -0.263 32.055 32.500 -0.302 0.000 0.715 336 K HN 0.392 nan 8.250 nan 0.000 0.437 337 Y N 0.610 120.817 120.300 -0.155 0.000 2.867 337 Y HA 0.258 4.808 4.550 0.000 0.000 0.351 337 Y C 0.748 176.597 175.900 -0.086 0.000 1.046 337 Y CA -1.296 56.742 58.100 -0.103 0.000 1.520 337 Y CB 0.592 39.001 38.460 -0.084 0.000 1.337 337 Y HN 0.066 nan 8.280 nan 0.000 0.525 338 G N -0.582 108.249 108.800 0.052 0.000 3.105 338 G HA2 0.066 4.026 3.960 0.000 0.000 0.277 338 G HA3 0.066 4.026 3.960 0.000 0.000 0.277 338 G C -1.460 173.437 174.900 -0.005 0.000 1.375 338 G CA -0.703 44.403 45.100 0.010 0.000 0.962 338 G HN 0.062 nan 8.290 nan 0.000 0.541 339 D N 0.445 120.839 120.400 -0.010 0.000 2.433 339 D HA -0.003 4.637 4.640 0.000 0.000 0.274 339 D C 1.235 177.523 176.300 -0.020 0.000 1.344 339 D CA 0.032 54.025 54.000 -0.013 0.000 0.989 339 D CB 0.771 41.565 40.800 -0.010 0.000 1.116 339 D HN 0.162 nan 8.370 nan 0.000 0.533 340 Q N 1.900 121.687 119.800 -0.021 0.000 2.557 340 Q HA -0.070 4.270 4.340 0.000 0.000 0.217 340 Q C 1.415 177.404 176.000 -0.019 0.000 0.978 340 Q CA 0.360 56.147 55.803 -0.027 0.000 0.950 340 Q CB -0.142 28.580 28.738 -0.027 0.000 0.991 340 Q HN 0.560 nan 8.270 nan 0.000 0.533 341 S N -1.549 114.142 115.700 -0.015 0.000 2.511 341 S HA 0.132 4.602 4.470 0.000 0.000 0.214 341 S C 1.187 175.781 174.600 -0.010 0.000 0.997 341 S CA -0.292 57.902 58.200 -0.010 0.000 0.908 341 S CB 0.396 63.591 63.200 -0.007 0.000 0.803 341 S HN -0.007 nan 8.310 nan 0.000 0.504 342 K N 1.434 121.825 120.400 -0.015 0.000 2.373 342 K HA 0.356 4.676 4.320 0.000 0.000 0.202 342 K C 1.594 178.182 176.600 -0.021 0.000 1.025 342 K CA 0.162 56.440 56.287 -0.014 0.000 1.115 342 K CB -0.146 32.346 32.500 -0.013 0.000 0.858 342 K HN 0.282 nan 8.250 nan 0.000 0.525 343 V N 1.980 121.877 119.914 -0.028 0.000 2.282 343 V HA -0.331 3.789 4.120 0.000 0.000 0.249 343 V C 2.394 178.470 176.094 -0.031 0.000 1.057 343 V CA 2.372 64.646 62.300 -0.043 0.000 1.032 343 V CB -0.133 31.661 31.823 -0.047 0.000 0.645 343 V HN 0.381 nan 8.190 nan 0.000 0.447 344 K N -0.827 119.564 120.400 -0.014 0.000 2.097 344 K HA -0.218 4.102 4.320 0.000 0.000 0.205 344 K C 1.960 178.558 176.600 -0.004 0.000 1.050 344 K CA 1.923 58.205 56.287 -0.007 0.000 0.938 344 K CB -0.150 32.351 32.500 0.001 0.000 0.718 344 K HN 0.553 nan 8.250 nan 0.000 0.442 345 E N 0.852 121.051 120.200 -0.003 0.000 2.072 345 E HA -0.102 4.248 4.350 0.000 0.000 0.191 345 E C 1.749 178.357 176.600 0.012 0.000 0.985 345 E CA 1.314 57.716 56.400 0.003 0.000 0.801 345 E CB 0.090 29.790 29.700 0.001 0.000 0.750 345 E HN 0.272 nan 8.360 nan 0.000 0.452 346 K N 0.154 120.556 120.400 0.004 0.000 2.148 346 K HA 0.016 4.336 4.320 0.000 0.000 0.204 346 K C 2.092 178.711 176.600 0.031 0.000 1.050 346 K CA 0.955 57.249 56.287 0.011 0.000 0.942 346 K CB -0.085 32.404 32.500 -0.018 0.000 0.724 346 K HN 0.100 nan 8.250 nan 0.000 0.446 347 A N 1.590 124.419 122.820 0.015 0.000 1.877 347 A HA -0.225 4.095 4.320 0.000 0.000 0.216 347 A C 2.085 179.727 177.584 0.097 0.000 1.186 347 A CA 1.550 53.608 52.037 0.036 0.000 0.620 347 A CB -0.415 18.582 19.000 -0.005 0.000 0.822 347 A HN 0.347 nan 8.150 nan 0.000 0.443 348 E N -0.378 119.862 120.200 0.067 0.000 2.077 348 E HA -0.244 4.106 4.350 0.000 0.000 0.193 348 E C 2.067 178.754 176.600 0.145 0.000 0.989 348 E CA 1.317 57.773 56.400 0.094 0.000 0.800 348 E CB -0.151 29.573 29.700 0.039 0.000 0.746 348 E HN 0.771 nan 8.360 nan 0.000 0.452 349 E N 0.524 120.785 120.200 0.100 0.000 2.051 349 E HA -0.195 4.155 4.350 0.000 0.000 0.192 349 E C 2.199 178.884 176.600 0.142 0.000 0.991 349 E CA 1.155 57.608 56.400 0.089 0.000 0.799 349 E CB -0.149 29.585 29.700 0.058 0.000 0.748 349 E HN 0.338 nan 8.360 nan 0.000 0.449 350 I N 0.472 121.169 120.570 0.212 0.000 2.361 350 I HA -0.257 3.913 4.170 0.000 0.000 0.251 350 I C 2.346 178.702 176.117 0.399 0.000 1.133 350 I CA 1.057 62.590 61.300 0.388 0.000 1.413 350 I CB -0.342 37.840 38.000 0.305 0.000 1.073 350 I HN 0.270 nan 8.210 nan 0.000 0.424 351 Y N 2.062 122.473 120.300 0.184 0.000 2.133 351 Y HA -0.220 4.330 4.550 0.000 0.000 0.287 351 Y C 2.429 178.372 175.900 0.072 0.000 1.134 351 Y CA 1.638 59.820 58.100 0.135 0.000 1.133 351 Y CB -0.121 38.381 38.460 0.070 0.000 0.987 351 Y HN -0.053 nan 8.280 nan 0.000 0.502 352 K N -0.550 119.871 120.400 0.034 0.000 2.211 352 K HA -0.127 4.193 4.320 0.000 0.000 0.203 352 K C 1.819 178.305 176.600 -0.191 0.000 1.050 352 K CA 1.275 57.505 56.287 -0.095 0.000 0.945 352 K CB -0.227 32.286 32.500 0.021 0.000 0.732 352 K HN 0.290 nan 8.250 nan 0.000 0.451 353 L N -0.511 120.613 121.223 -0.166 0.000 2.127 353 L HA 0.054 4.394 4.340 0.000 0.000 0.203 353 L C 1.351 177.965 176.870 -0.426 0.000 1.080 353 L CA 1.683 56.313 54.840 -0.351 0.000 0.768 353 L CB 0.001 41.764 42.059 -0.492 0.000 0.924 353 L HN 0.011 nan 8.230 nan 0.000 0.444 354 F N -2.359 117.568 119.950 -0.038 0.000 2.680 354 F HA 0.232 4.759 4.527 0.000 0.000 0.290 354 F C 1.806 177.541 175.800 -0.107 0.000 1.114 354 F CA 0.123 58.108 58.000 -0.025 0.000 1.333 354 F CB 0.062 39.114 39.000 0.086 0.000 1.091 354 F HN -0.152 nan 8.300 nan 0.000 0.606 355 L N -0.439 120.739 121.223 -0.074 0.000 2.357 355 L HA 0.383 4.723 4.340 0.000 0.000 0.211 355 L C 1.357 177.946 176.870 -0.469 0.000 1.075 355 L CA -0.092 54.620 54.840 -0.213 0.000 0.830 355 L CB -0.359 41.595 42.059 -0.176 0.000 0.996 355 L HN -0.019 nan 8.230 nan 0.000 0.467 356 A N 0.783 123.081 122.820 -0.871 0.000 2.425 356 A HA 0.297 4.617 4.320 0.000 0.000 0.242 356 A C -2.249 174.849 177.584 -0.811 0.000 1.077 356 A CA -0.888 50.709 52.037 -0.734 0.000 0.781 356 A CB -0.567 18.080 19.000 -0.587 0.000 1.020 356 A HN -0.060 nan 8.150 nan 0.000 0.494 357 P HA 0.248 nan 4.420 nan 0.000 0.263 357 P C 0.949 177.555 177.300 -1.156 0.000 1.195 357 P CA 1.950 64.473 63.100 -0.961 0.000 0.762 357 P CB 0.609 32.109 31.700 -0.334 0.000 0.799 358 G N 2.451 110.108 108.800 -1.905 0.000 2.184 358 G HA2 -0.235 3.725 3.960 0.000 0.000 0.264 358 G HA3 -0.235 3.725 3.960 0.000 0.000 0.264 358 G C 0.535 175.081 174.900 -0.592 0.000 0.975 358 G CA -0.020 44.559 45.100 -0.869 0.000 0.642 358 G HN 0.836 nan 8.290 nan 0.000 0.536 359 A N -0.117 122.234 122.820 -0.782 0.000 2.547 359 A HA 0.512 4.832 4.320 0.000 0.000 0.233 359 A C 1.542 179.019 177.584 -0.180 0.000 1.067 359 A CA 1.519 53.309 52.037 -0.412 0.000 0.763 359 A CB -0.013 18.740 19.000 -0.411 0.000 1.007 359 A HN 0.966 nan 8.150 nan 0.000 0.506 360 R N 0.651 121.055 120.500 -0.160 0.000 2.096 360 R HA -0.145 4.195 4.340 0.000 0.000 0.240 360 R C 0.715 176.993 176.300 -0.037 0.000 1.139 360 R CA 2.067 58.108 56.100 -0.097 0.000 0.952 360 R CB -0.131 30.091 30.300 -0.131 0.000 0.854 360 R HN 0.759 nan 8.270 nan 0.000 0.436 361 R N -0.317 120.136 120.500 -0.078 0.000 3.335 361 R HA 0.051 4.391 4.340 0.000 0.000 0.337 361 R C -1.043 175.402 176.300 0.240 0.000 1.283 361 R CA -0.676 55.460 56.100 0.059 0.000 1.246 361 R CB 0.148 30.427 30.300 -0.034 0.000 1.464 361 R HN 0.162 nan 8.270 nan 0.000 0.607 362 W N 3.859 125.151 121.300 -0.014 0.000 2.520 362 W HA -0.049 4.611 4.660 0.000 0.000 0.337 362 W C 0.425 176.932 176.519 -0.020 0.000 1.406 362 W CA -0.716 56.611 57.345 -0.030 0.000 1.318 362 W CB -0.136 29.294 29.460 -0.051 0.000 1.338 362 W HN 0.326 nan 8.180 nan 0.000 0.570 363 I N 3.228 123.909 120.570 0.184 0.000 2.713 363 I HA 0.276 4.446 4.170 0.000 0.000 0.300 363 I C 0.600 176.579 176.117 -0.231 0.000 1.009 363 I CA -0.754 60.497 61.300 -0.082 0.000 1.305 363 I CB 0.997 38.814 38.000 -0.306 0.000 1.430 363 I HN 0.289 nan 8.210 nan 0.000 0.546 364 N N 5.617 124.208 118.700 -0.181 0.000 2.868 364 N HA 0.365 5.105 4.740 0.000 0.000 0.252 364 N C -0.881 174.566 175.510 -0.105 0.000 1.130 364 N CA -0.362 52.575 53.050 -0.189 0.000 1.026 364 N CB -0.149 38.271 38.487 -0.111 0.000 1.335 364 N HN 0.714 nan 8.380 nan 0.000 0.516 365 I N -1.341 119.101 120.570 -0.214 0.000 2.957 365 I HA 0.633 4.803 4.170 0.000 0.000 0.310 365 I C -0.283 175.637 176.117 -0.329 0.000 1.063 365 I CA -1.259 59.803 61.300 -0.396 0.000 1.033 365 I CB 1.774 39.541 38.000 -0.388 0.000 1.230 365 I HN 0.114 nan 8.210 nan 0.000 0.447 366 D N 2.070 122.212 120.400 -0.429 0.000 2.348 366 D HA 0.357 4.997 4.640 0.000 0.000 0.249 366 D C 1.286 177.517 176.300 -0.113 0.000 1.110 366 D CA -0.447 53.442 54.000 -0.185 0.000 0.967 366 D CB 1.413 42.148 40.800 -0.109 0.000 1.139 366 D HN 0.755 nan 8.370 nan 0.000 0.466 367 G N 0.021 108.792 108.800 -0.048 0.000 2.440 367 G HA2 -0.379 3.581 3.960 0.000 0.000 0.218 367 G HA3 -0.379 3.581 3.960 0.000 0.000 0.218 367 G C 1.301 176.199 174.900 -0.003 0.000 1.154 367 G CA 1.030 46.124 45.100 -0.010 0.000 0.767 367 G HN 0.632 nan 8.290 nan 0.000 0.552 368 K N -0.123 120.273 120.400 -0.006 0.000 2.009 368 K HA -0.138 4.182 4.320 0.000 0.000 0.210 368 K C 2.486 179.093 176.600 0.011 0.000 1.049 368 K CA 1.927 58.220 56.287 0.010 0.000 0.929 368 K CB -0.470 32.042 32.500 0.019 0.000 0.714 368 K HN 0.278 nan 8.250 nan 0.000 0.440 369 T N 1.102 115.644 114.554 -0.020 0.000 2.867 369 T HA -0.148 4.202 4.350 0.000 0.000 0.268 369 T C 1.622 176.327 174.700 0.008 0.000 1.057 369 T CA 1.440 63.532 62.100 -0.014 0.000 1.136 369 T CB -0.146 68.660 68.868 -0.104 0.000 0.874 369 T HN 0.255 nan 8.240 nan 0.000 0.466 370 M N 1.813 121.412 119.600 -0.002 0.000 2.132 370 M HA -0.035 4.445 4.480 0.000 0.000 0.263 370 M C 1.351 177.693 176.300 0.070 0.000 1.065 370 M CA 1.483 56.812 55.300 0.048 0.000 1.122 370 M CB -0.471 32.163 32.600 0.055 0.000 1.365 370 M HN -0.059 nan 8.290 nan 0.000 0.411 371 D N -0.032 120.399 120.400 0.052 0.000 2.178 371 D HA -0.105 4.535 4.640 0.000 0.000 0.201 371 D C 2.109 178.442 176.300 0.055 0.000 0.980 371 D CA 1.447 55.478 54.000 0.051 0.000 0.842 371 D CB -0.292 40.532 40.800 0.040 0.000 0.948 371 D HN 0.447 nan 8.370 nan 0.000 0.472 372 I N 0.827 121.432 120.570 0.058 0.000 2.286 372 I HA -0.199 3.971 4.170 0.000 0.000 0.245 372 I C 2.194 178.360 176.117 0.081 0.000 1.104 372 I CA 0.959 62.300 61.300 0.068 0.000 1.397 372 I CB -0.180 37.862 38.000 0.069 0.000 1.072 372 I HN -0.030 nan 8.210 nan 0.000 0.417 373 T N 0.364 114.972 114.554 0.089 0.000 2.737 373 T HA -0.116 4.234 4.350 0.000 0.000 0.265 373 T C 2.042 176.795 174.700 0.088 0.000 1.038 373 T CA 1.137 63.301 62.100 0.107 0.000 1.144 373 T CB -0.382 68.573 68.868 0.145 0.000 0.866 373 T HN 0.069 nan 8.240 nan 0.000 0.434 374 V N 1.990 121.952 119.914 0.081 0.000 2.252 374 V HA -0.247 3.874 4.120 0.000 0.000 0.249 374 V C 2.564 178.656 176.094 -0.005 0.000 1.056 374 V CA 2.008 64.321 62.300 0.021 0.000 1.022 374 V CB -0.604 31.240 31.823 0.034 0.000 0.641 374 V HN 0.479 nan 8.190 nan 0.000 0.445 375 K N 0.187 120.605 120.400 0.030 0.000 2.026 375 K HA -0.159 4.161 4.320 0.000 0.000 0.208 375 K C 2.163 178.805 176.600 0.069 0.000 1.048 375 K CA 1.840 58.152 56.287 0.042 0.000 0.929 375 K CB -0.682 31.853 32.500 0.059 0.000 0.713 375 K HN 0.474 nan 8.250 nan 0.000 0.439 376 G N 1.423 110.277 108.800 0.091 0.000 2.422 376 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 376 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 376 G C 1.435 176.392 174.900 0.096 0.000 1.146 376 G CA 0.590 45.775 45.100 0.141 0.000 0.769 376 G HN 0.264 nan 8.290 nan 0.000 0.547 377 L N 0.856 122.094 121.223 0.024 0.000 2.549 377 L HA -0.019 4.321 4.340 0.000 0.000 0.230 377 L C 2.663 179.482 176.870 -0.085 0.000 1.162 377 L CA 1.083 55.903 54.840 -0.034 0.000 0.834 377 L CB -0.131 41.876 42.059 -0.086 0.000 0.947 377 L HN 0.455 nan 8.230 nan 0.000 0.452 378 K N -1.652 118.689 120.400 -0.099 0.000 2.444 378 K HA 0.006 4.326 4.320 0.000 0.000 0.193 378 K C 0.057 176.370 176.600 -0.478 0.000 1.024 378 K CA 0.468 56.599 56.287 -0.260 0.000 1.077 378 K CB 0.250 32.589 32.500 -0.269 0.000 0.833 378 K HN 0.282 nan 8.250 nan 0.000 0.517 379 H N 1.132 120.225 119.070 0.038 0.000 2.600 379 H HA 0.284 4.840 4.556 0.000 0.000 0.224 379 H C -2.746 172.658 175.328 0.127 0.000 1.413 379 H CA -2.089 53.996 56.048 0.062 0.000 1.401 379 H CB 0.838 30.634 29.762 0.057 0.000 1.772 379 H HN 0.098 nan 8.280 nan 0.000 0.528 380 P HA -0.035 nan 4.420 nan 0.000 0.264 380 P C 0.148 177.549 177.300 0.169 0.000 1.179 380 P CA 0.885 64.039 63.100 0.090 0.000 0.763 380 P CB 0.600 32.310 31.700 0.018 0.000 0.806 381 H N 0.288 119.367 119.070 0.016 0.000 2.967 381 H HA 0.293 4.849 4.556 0.000 0.000 0.318 381 H C 0.585 175.869 175.328 -0.073 0.000 1.375 381 H CA -0.969 55.075 56.048 -0.007 0.000 1.132 381 H CB 0.570 30.355 29.762 0.037 0.000 1.848 381 H HN 0.276 nan 8.280 nan 0.000 0.524 382 R N 0.098 120.527 120.500 -0.120 0.000 2.153 382 R HA -0.186 4.154 4.340 0.000 0.000 0.252 382 R C 0.135 176.084 176.300 -0.585 0.000 1.158 382 R CA 2.365 58.217 56.100 -0.413 0.000 0.975 382 R CB -0.201 29.733 30.300 -0.609 0.000 0.871 382 R HN 0.586 nan 8.270 nan 0.000 0.450 383 Y N -1.285 118.980 120.300 -0.058 0.000 2.658 383 Y HA 0.140 4.690 4.550 0.000 0.000 0.276 383 Y C 1.362 177.113 175.900 -0.248 0.000 1.167 383 Y CA -0.420 57.635 58.100 -0.076 0.000 1.230 383 Y CB 0.764 39.296 38.460 0.120 0.000 1.144 383 Y HN -0.100 nan 8.280 nan 0.000 0.529 384 V N 0.512 120.064 119.914 -0.603 0.000 2.720 384 V HA -0.208 3.912 4.120 0.000 0.000 0.256 384 V C 1.308 177.338 176.094 -0.108 0.000 1.082 384 V CA 1.885 63.904 62.300 -0.467 0.000 1.101 384 V CB -0.146 31.360 31.823 -0.527 0.000 0.693 384 V HN 0.550 nan 8.190 nan 0.000 0.479 385 L N -0.614 120.554 121.223 -0.092 0.000 2.700 385 L HA 0.195 4.535 4.340 0.000 0.000 0.234 385 L C 1.668 178.549 176.870 0.017 0.000 1.156 385 L CA -0.111 54.723 54.840 -0.010 0.000 0.946 385 L CB -0.134 41.872 42.059 -0.089 0.000 1.216 385 L HN 0.223 nan 8.230 nan 0.000 0.493 386 D N 1.521 121.942 120.400 0.036 0.000 2.106 386 D HA -0.220 4.420 4.640 0.000 0.000 0.191 386 D C 2.245 178.599 176.300 0.091 0.000 0.997 386 D CA 1.782 55.816 54.000 0.057 0.000 0.834 386 D CB 0.136 40.991 40.800 0.092 0.000 0.956 386 D HN 0.324 nan 8.370 nan 0.000 0.448 387 A N 0.713 123.600 122.820 0.111 0.000 1.877 387 A HA -0.071 4.249 4.320 0.000 0.000 0.216 387 A C 2.291 179.988 177.584 0.188 0.000 1.186 387 A CA 2.514 54.632 52.037 0.134 0.000 0.620 387 A CB -0.851 18.218 19.000 0.115 0.000 0.822 387 A HN 0.252 nan 8.150 nan 0.000 0.443 388 A N -0.843 122.102 122.820 0.208 0.000 1.969 388 A HA -0.178 4.142 4.320 0.000 0.000 0.218 388 A C 2.191 180.041 177.584 0.444 0.000 1.169 388 A CA 1.765 53.975 52.037 0.290 0.000 0.635 388 A CB -0.517 18.683 19.000 0.333 0.000 0.810 388 A HN 0.706 nan 8.150 nan 0.000 0.445 389 Q N -0.752 119.255 119.800 0.345 0.000 2.079 389 Q HA -0.138 4.203 4.340 0.000 0.000 0.200 389 Q C 1.922 178.127 176.000 0.341 0.000 0.974 389 Q CA 1.977 57.950 55.803 0.283 0.000 0.840 389 Q CB -0.313 28.391 28.738 -0.057 0.000 0.898 389 Q HN 0.524 nan 8.270 nan 0.000 0.430 390 T N -0.273 114.428 114.554 0.245 0.000 2.746 390 T HA -0.191 4.159 4.350 0.000 0.000 0.267 390 T C 1.401 176.278 174.700 0.295 0.000 1.039 390 T CA 1.607 63.848 62.100 0.234 0.000 1.142 390 T CB -0.448 68.505 68.868 0.142 0.000 0.866 390 T HN 0.515 nan 8.240 nan 0.000 0.444 391 H N 0.740 119.933 119.070 0.204 0.000 2.319 391 H HA -0.035 4.521 4.556 0.000 0.000 0.299 391 H C 1.981 177.424 175.328 0.192 0.000 1.092 391 H CA 1.483 57.630 56.048 0.166 0.000 1.302 391 H CB -0.196 29.635 29.762 0.115 0.000 1.373 391 H HN 0.155 nan 8.280 nan 0.000 0.497 392 I N 0.063 120.860 120.570 0.379 0.000 2.394 392 I HA -0.246 3.924 4.170 0.000 0.000 0.251 392 I C 2.020 178.329 176.117 0.320 0.000 1.136 392 I CA 1.101 62.599 61.300 0.330 0.000 1.425 392 I CB -1.343 36.923 38.000 0.442 0.000 1.079 392 I HN 0.389 nan 8.210 nan 0.000 0.425 393 Y N 1.692 122.157 120.300 0.275 0.000 2.070 393 Y HA -0.284 4.266 4.550 0.000 0.000 0.279 393 Y C 2.760 178.737 175.900 0.129 0.000 1.134 393 Y CA 1.906 60.163 58.100 0.261 0.000 1.113 393 Y CB -0.185 38.448 38.460 0.288 0.000 0.981 393 Y HN -0.047 nan 8.280 nan 0.000 0.487 394 M N -0.375 119.363 119.600 0.230 0.000 2.144 394 M HA -0.210 4.270 4.480 0.000 0.000 0.260 394 M C 2.241 178.467 176.300 -0.123 0.000 1.067 394 M CA 1.348 56.656 55.300 0.013 0.000 1.095 394 M CB -1.579 31.030 32.600 0.014 0.000 1.365 394 M HN 0.502 nan 8.290 nan 0.000 0.406 395 L N 0.429 121.590 121.223 -0.104 0.000 2.012 395 L HA -0.176 4.164 4.340 0.000 0.000 0.210 395 L C 2.265 179.067 176.870 -0.113 0.000 1.073 395 L CA 1.918 56.696 54.840 -0.103 0.000 0.748 395 L CB -0.558 41.477 42.059 -0.040 0.000 0.891 395 L HN 0.259 nan 8.230 nan 0.000 0.431 396 M N -1.082 118.439 119.600 -0.131 0.000 2.200 396 M HA -0.181 4.299 4.480 0.000 0.000 0.265 396 M C 2.313 178.273 176.300 -0.567 0.000 1.066 396 M CA 1.594 56.780 55.300 -0.189 0.000 1.127 396 M CB -0.396 32.197 32.600 -0.012 0.000 1.379 396 M HN 0.218 nan 8.290 nan 0.000 0.420 397 K N 0.776 120.654 120.400 -0.871 0.000 2.009 397 K HA -0.172 4.148 4.320 0.000 0.000 0.210 397 K C 1.851 178.228 176.600 -0.372 0.000 1.049 397 K CA 1.327 57.017 56.287 -0.995 0.000 0.929 397 K CB 0.122 32.202 32.500 -0.701 0.000 0.714 397 K HN 0.092 nan 8.250 nan 0.000 0.440 398 K N 0.173 120.439 120.400 -0.222 0.000 2.366 398 K HA -0.065 4.255 4.320 0.000 0.000 0.198 398 K C 1.136 177.695 176.600 -0.068 0.000 1.044 398 K CA 1.046 57.272 56.287 -0.103 0.000 0.973 398 K CB 0.116 32.569 32.500 -0.077 0.000 0.767 398 K HN 0.312 nan 8.250 nan 0.000 0.475 399 D N -0.441 119.915 120.400 -0.072 0.000 3.061 399 D HA 0.065 4.705 4.640 0.000 0.000 0.243 399 D C 1.596 177.925 176.300 0.048 0.000 1.572 399 D CA 0.610 54.601 54.000 -0.016 0.000 1.269 399 D CB 0.073 40.861 40.800 -0.019 0.000 1.023 399 D HN -0.187 nan 8.370 nan 0.000 0.280 400 S N -0.394 115.359 115.700 0.089 0.000 2.359 400 S HA -0.204 4.266 4.470 0.000 0.000 0.223 400 S C 1.858 176.726 174.600 0.447 0.000 1.039 400 S CA 1.421 59.786 58.200 0.275 0.000 1.042 400 S CB -0.735 62.617 63.200 0.254 0.000 0.915 400 S HN 0.401 nan 8.310 nan 0.000 0.439 401 Y N 2.862 123.175 120.300 0.021 0.000 2.069 401 Y HA -0.290 4.260 4.550 0.000 0.000 0.278 401 Y C 2.511 178.355 175.900 -0.092 0.000 1.175 401 Y CA 1.106 59.055 58.100 -0.252 0.000 1.134 401 Y CB -1.200 36.795 38.460 -0.775 0.000 0.965 401 Y HN 0.193 nan 8.280 nan 0.000 0.498 402 A N 0.773 123.483 122.820 -0.184 0.000 1.896 402 A HA -0.318 4.002 4.320 0.000 0.000 0.220 402 A C 2.369 179.836 177.584 -0.195 0.000 1.206 402 A CA 2.596 54.486 52.037 -0.245 0.000 0.647 402 A CB -0.873 18.072 19.000 -0.092 0.000 0.828 402 A HN 0.605 nan 8.150 nan 0.000 0.455 403 R N -2.491 118.003 120.500 -0.009 0.000 2.096 403 R HA -0.142 4.198 4.340 0.000 0.000 0.235 403 R C 2.174 178.332 176.300 -0.235 0.000 1.127 403 R CA 1.497 57.617 56.100 0.033 0.000 0.968 403 R CB -0.581 29.917 30.300 0.331 0.000 0.861 403 R HN 0.721 nan 8.270 nan 0.000 0.440 404 Y N 1.826 121.838 120.300 -0.479 0.000 2.081 404 Y HA -0.257 4.293 4.550 0.000 0.000 0.280 404 Y C 1.914 177.440 175.900 -0.624 0.000 1.163 404 Y CA 1.480 59.010 58.100 -0.950 0.000 1.135 404 Y CB -0.293 37.866 38.460 -0.501 0.000 0.970 404 Y HN -0.079 nan 8.280 nan 0.000 0.498 405 L N 1.136 121.938 121.223 -0.701 0.000 2.261 405 L HA -0.201 4.139 4.340 0.000 0.000 0.216 405 L C 1.514 178.198 176.870 -0.310 0.000 1.114 405 L CA 2.201 56.630 54.840 -0.685 0.000 0.777 405 L CB -1.411 40.298 42.059 -0.583 0.000 0.910 405 L HN 0.533 nan 8.230 nan 0.000 0.440 406 K N -0.953 119.272 120.400 -0.291 0.000 2.726 406 K HA 0.208 4.528 4.320 0.000 0.000 0.209 406 K C 0.251 176.754 176.600 -0.163 0.000 1.082 406 K CA -0.199 55.990 56.287 -0.163 0.000 1.081 406 K CB 0.332 32.760 32.500 -0.121 0.000 0.830 406 K HN 0.107 nan 8.250 nan 0.000 0.470 407 S N -0.313 115.231 115.700 -0.259 0.000 2.549 407 S HA 0.383 4.853 4.470 0.000 0.000 0.297 407 S C -2.064 172.456 174.600 -0.133 0.000 1.115 407 S CA -1.392 56.680 58.200 -0.214 0.000 1.059 407 S CB 1.979 64.923 63.200 -0.427 0.000 1.046 407 S HN -0.193 nan 8.310 nan 0.000 0.506 408 P HA -0.157 nan 4.420 nan 0.000 0.216 408 P C 1.416 178.707 177.300 -0.014 0.000 1.157 408 P CA 1.381 64.468 63.100 -0.023 0.000 0.880 408 P CB -0.181 31.534 31.700 0.024 0.000 0.791 409 I N -2.548 118.045 120.570 0.039 0.000 2.185 409 I HA -0.319 3.851 4.170 0.000 0.000 0.246 409 I C 2.430 178.596 176.117 0.081 0.000 1.088 409 I CA 1.888 63.267 61.300 0.131 0.000 1.347 409 I CB -0.865 37.290 38.000 0.258 0.000 1.041 409 I HN -0.009 nan 8.210 nan 0.000 0.415 410 Y N 1.618 121.754 120.300 -0.273 0.000 2.420 410 Y HA -0.039 4.511 4.550 0.000 0.000 0.292 410 Y C 2.336 178.117 175.900 -0.199 0.000 1.119 410 Y CA 1.053 58.944 58.100 -0.349 0.000 1.229 410 Y CB -0.120 37.793 38.460 -0.912 0.000 1.026 410 Y HN -0.023 nan 8.280 nan 0.000 0.554 411 K N 0.284 120.498 120.400 -0.311 0.000 2.031 411 K HA -0.136 4.184 4.320 0.000 0.000 0.205 411 K C 1.797 178.237 176.600 -0.266 0.000 1.049 411 K CA 1.722 57.801 56.287 -0.348 0.000 0.939 411 K CB -0.154 32.231 32.500 -0.191 0.000 0.717 411 K HN 0.395 nan 8.250 nan 0.000 0.438 412 E N 0.381 120.493 120.200 -0.147 0.000 2.333 412 E HA -0.179 4.171 4.350 0.000 0.000 0.198 412 E C 1.708 178.251 176.600 -0.096 0.000 1.007 412 E CA 0.753 57.099 56.400 -0.090 0.000 0.845 412 E CB -0.015 29.671 29.700 -0.023 0.000 0.766 412 E HN 0.163 nan 8.360 nan 0.000 0.507 413 M N 0.150 119.671 119.600 -0.131 0.000 2.514 413 M HA 0.025 4.505 4.480 0.000 0.000 0.258 413 M C 1.619 177.773 176.300 -0.243 0.000 1.119 413 M CA 0.727 55.973 55.300 -0.089 0.000 1.111 413 M CB 0.321 32.970 32.600 0.081 0.000 1.390 413 M HN 0.077 nan 8.290 nan 0.000 0.475 414 L N -0.267 120.724 121.223 -0.387 0.000 2.253 414 L HA 0.370 4.710 4.340 0.000 0.000 0.205 414 L C 2.147 178.868 176.870 -0.249 0.000 1.078 414 L CA 1.418 56.012 54.840 -0.409 0.000 0.805 414 L CB -0.852 40.878 42.059 -0.549 0.000 0.963 414 L HN 0.257 nan 8.230 nan 0.000 0.459 415 A N -0.911 121.789 122.820 -0.199 0.000 2.178 415 A HA -0.138 4.182 4.320 0.000 0.000 0.218 415 A C 1.782 179.304 177.584 -0.104 0.000 1.157 415 A CA 1.194 53.151 52.037 -0.134 0.000 0.689 415 A CB -0.475 18.460 19.000 -0.107 0.000 0.787 415 A HN 0.455 nan 8.150 nan 0.000 0.465 416 K N -0.176 120.161 120.400 -0.106 0.000 2.498 416 K HA 0.433 4.753 4.320 0.000 0.000 0.207 416 K C 0.293 176.844 176.600 -0.081 0.000 1.033 416 K CA 0.096 56.339 56.287 -0.074 0.000 1.138 416 K CB 0.563 33.034 32.500 -0.048 0.000 0.860 416 K HN 0.392 nan 8.250 nan 0.000 0.490 417 A N 1.094 123.848 122.820 -0.111 0.000 2.313 417 A HA 0.455 4.775 4.320 0.000 0.000 0.261 417 A C 0.091 177.628 177.584 -0.079 0.000 1.090 417 A CA -0.413 51.556 52.037 -0.114 0.000 0.807 417 A CB 0.308 19.214 19.000 -0.157 0.000 1.055 417 A HN 0.215 nan 8.150 nan 0.000 0.492 418 I N 0.041 120.571 120.570 -0.067 0.000 2.664 418 I HA 0.444 4.614 4.170 0.000 0.000 0.308 418 I C 0.486 176.577 176.117 -0.045 0.000 0.984 418 I CA -0.238 61.034 61.300 -0.046 0.000 1.213 418 I CB 1.274 39.256 38.000 -0.031 0.000 1.379 418 I HN 0.999 nan 8.210 nan 0.000 0.501 419 E N 0.000 120.180 120.200 -0.034 0.000 2.725 419 E HA 0.000 4.350 4.350 0.000 0.000 0.291 419 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 419 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 419 E HN 0.000 nan 8.360 nan 0.000 0.440