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 1khc_1_A DATA FIRST_RESID 222 DATA SEQUENCE TEYQDDKEFG IGDLVWGKIK GFSWWPAMVV SWKATSKRQA MPGMRWVQWF DATA SEQUENCE GDGKFSEISA DKLVALGLFS QHFNLATFNK LVSYRKAMYH TLEKARVRAG DATA SEQUENCE KTFSSSPGES LEDQLKPMLE WAHGGFKPTG IEGLKPN 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 222 T HA 0.000 nan 4.350 nan 0.000 0.228 222 T C 0.000 174.692 174.700 -0.014 0.000 1.109 222 T CA 0.000 nan 62.100 nan 0.000 1.349 222 T CB 0.000 nan 68.868 nan 0.000 0.612 223 E N 0.402 120.574 120.200 -0.047 0.000 2.289 223 E HA 0.496 4.901 4.350 0.092 0.000 0.278 223 E C -0.617 175.910 176.600 -0.123 0.000 1.032 223 E CA 0.009 56.295 56.400 -0.189 0.000 0.854 223 E CB -0.137 29.376 29.700 -0.311 0.000 1.046 223 E HN 0.699 nan 8.360 nan 0.000 0.409 224 Y N -0.545 119.803 120.300 0.080 0.000 4.272 224 Y HA -0.306 4.298 4.550 0.090 0.000 0.232 224 Y C 0.426 176.355 175.900 0.048 0.000 1.149 224 Y CA 0.156 58.297 58.100 0.068 0.000 1.961 224 Y CB -1.956 36.559 38.460 0.092 0.000 1.611 224 Y HN 0.696 nan 8.280 nan 0.000 0.682 225 Q N 1.602 121.490 119.800 0.147 0.000 2.553 225 Q HA 0.423 4.818 4.340 0.092 0.000 0.221 225 Q C 0.245 176.291 176.000 0.077 0.000 1.219 225 Q CA 0.289 56.148 55.803 0.094 0.000 0.955 225 Q CB -0.076 nan 28.738 nan 0.000 1.399 225 Q HN 0.508 nan 8.270 nan 0.000 0.551 226 D N -1.226 119.221 120.400 0.078 0.000 2.615 226 D HA 0.229 4.924 4.640 0.092 0.000 0.274 226 D C 0.512 176.833 176.300 0.034 0.000 1.512 226 D CA 0.889 54.921 54.000 0.054 0.000 0.803 226 D CB -0.822 40.018 40.800 0.067 0.000 1.182 226 D HN 0.753 nan 8.370 nan 0.000 0.473 227 D N -0.634 119.782 120.400 0.027 0.000 3.046 227 D HA -0.218 4.477 4.640 0.092 0.000 0.210 227 D C 0.348 176.645 176.300 -0.005 0.000 1.124 227 D CA 1.488 55.493 54.000 0.008 0.000 0.986 227 D CB -1.571 nan 40.800 nan 0.000 1.118 227 D HN 0.258 nan 8.370 nan 0.000 0.416 228 K N 0.239 120.639 120.400 0.001 0.000 2.139 228 K HA 0.595 4.970 4.320 0.092 0.000 0.243 228 K C 0.425 176.988 176.600 -0.062 0.000 0.983 228 K CA -0.632 55.645 56.287 -0.018 0.000 0.890 228 K CB 1.164 33.670 32.500 0.011 0.000 1.090 228 K HN 0.441 nan 8.250 nan 0.000 0.445 229 E N 0.539 120.648 120.200 -0.151 0.000 2.392 229 E HA 0.238 4.643 4.350 0.092 0.000 0.256 229 E C -0.249 176.177 176.600 -0.290 0.000 1.145 229 E CA -0.139 56.026 56.400 -0.392 0.000 0.929 229 E CB 0.140 29.353 29.700 -0.811 0.000 0.998 229 E HN 0.443 nan 8.360 nan 0.000 0.442 230 F N -1.954 117.980 119.950 -0.028 0.000 2.145 230 F HA -0.110 4.473 4.527 0.093 0.000 0.512 230 F C 0.606 176.375 175.800 -0.052 0.000 1.281 230 F CA 0.488 58.458 58.000 -0.050 0.000 1.641 230 F CB -1.045 37.901 39.000 -0.091 0.000 2.656 230 F HN 0.568 nan 8.300 nan 0.000 0.720 231 G N 2.312 111.232 108.800 0.200 0.000 2.816 231 G HA2 0.764 4.779 3.960 0.092 0.000 0.288 231 G HA3 0.764 4.779 3.960 0.092 0.000 0.288 231 G C -0.657 174.371 174.900 0.213 0.000 1.334 231 G CA -1.297 43.927 45.100 0.207 0.000 0.978 231 G HN 0.743 nan 8.290 nan 0.000 0.493 232 I N 0.951 121.693 120.570 0.287 0.000 2.752 232 I HA 0.199 4.424 4.170 0.092 0.000 0.289 232 I C 1.614 177.813 176.117 0.137 0.000 1.197 232 I CA 2.064 63.504 61.300 0.233 0.000 1.432 232 I CB 0.701 38.824 38.000 0.205 0.000 1.359 232 I HN 1.017 nan 8.210 nan 0.000 0.571 233 G N 4.043 112.905 108.800 0.103 0.000 2.241 233 G HA2 -0.225 3.790 3.960 0.092 0.000 0.244 233 G HA3 -0.225 3.790 3.960 0.092 0.000 0.244 233 G C 0.036 174.980 174.900 0.073 0.000 0.998 233 G CA -0.339 44.807 45.100 0.076 0.000 0.621 233 G HN 0.598 nan 8.290 nan 0.000 0.519 234 D N 1.192 121.643 120.400 0.085 0.000 2.425 234 D HA 0.418 5.113 4.640 0.092 0.000 0.247 234 D C 1.120 177.439 176.300 0.031 0.000 1.147 234 D CA 0.183 54.236 54.000 0.090 0.000 0.879 234 D CB 0.680 41.594 40.800 0.191 0.000 1.179 234 D HN 0.380 nan 8.370 nan 0.000 0.456 235 L N 2.512 123.755 121.223 0.032 0.000 2.305 235 L HA 0.448 4.843 4.340 0.092 0.000 0.281 235 L C 0.487 177.312 176.870 -0.075 0.000 1.085 235 L CA -0.612 54.237 54.840 0.015 0.000 0.813 235 L CB 0.780 42.835 42.059 -0.008 0.000 1.157 235 L HN 0.179 nan 8.230 nan 0.000 0.436 236 V N -0.668 119.162 119.914 -0.140 0.000 3.181 236 V HA 0.599 4.774 4.120 0.092 0.000 0.307 236 V C -1.725 174.287 176.094 -0.136 0.000 1.310 236 V CA -1.034 61.143 62.300 -0.205 0.000 1.067 236 V CB 2.025 33.582 31.823 -0.443 0.000 1.081 236 V HN 0.706 nan 8.190 nan 0.000 0.453 237 W N -0.467 120.828 121.300 -0.008 0.000 2.666 237 W HA 0.872 5.591 4.660 0.099 0.000 0.334 237 W C 0.317 177.098 176.519 0.436 0.000 1.051 237 W CA -0.109 57.366 57.345 0.216 0.000 1.224 237 W CB 2.436 31.888 29.460 -0.013 0.000 1.405 237 W HN 1.085 nan 8.180 nan 0.000 0.513 238 G N 1.668 111.052 108.800 0.974 0.000 2.659 238 G HA2 0.569 4.584 3.960 0.092 0.000 0.296 238 G HA3 0.569 4.584 3.960 0.092 0.000 0.296 238 G C -1.622 173.647 174.900 0.615 0.000 1.369 238 G CA -1.145 44.427 45.100 0.786 0.000 0.937 238 G HN 0.270 nan 8.290 nan 0.000 0.485 239 K N 0.234 120.667 120.400 0.055 0.000 2.258 239 K HA 0.621 4.996 4.320 0.092 0.000 0.284 239 K C -1.008 175.564 176.600 -0.047 0.000 1.051 239 K CA -0.284 55.863 56.287 -0.234 0.000 0.923 239 K CB 1.778 33.932 32.500 -0.576 0.000 1.046 239 K HN 0.384 nan 8.250 nan 0.000 0.474 240 I N 0.521 121.000 120.570 -0.152 0.000 2.961 240 I HA 0.060 4.285 4.170 0.092 0.000 0.303 240 I C -1.274 174.624 176.117 -0.364 0.000 1.505 240 I CA -0.272 60.825 61.300 -0.339 0.000 0.964 240 I CB 1.632 39.142 38.000 -0.816 0.000 1.348 240 I HN 0.650 nan 8.210 nan 0.000 0.508 241 K N 3.425 123.600 120.400 -0.374 0.000 3.125 241 K HA -0.072 4.303 4.320 0.092 0.000 0.268 241 K C 0.152 176.685 176.600 -0.111 0.000 1.078 241 K CA 0.881 56.987 56.287 -0.302 0.000 0.775 241 K CB -1.734 30.456 32.500 -0.516 0.000 1.253 241 K HN 1.558 nan 8.250 nan 0.000 0.486 242 G N -1.529 107.210 108.800 -0.101 0.000 2.501 242 G HA2 -0.049 3.966 3.960 0.092 0.000 0.213 242 G HA3 -0.049 3.966 3.960 0.092 0.000 0.213 242 G C -0.025 174.830 174.900 -0.075 0.000 1.158 242 G CA 0.006 45.071 45.100 -0.059 0.000 1.079 242 G HN 0.668 nan 8.290 nan 0.000 0.586 243 F N 1.824 121.737 119.950 -0.062 0.000 2.772 243 F HA 0.742 5.324 4.527 0.092 0.000 0.302 243 F C 1.156 176.874 175.800 -0.136 0.000 1.136 243 F CA 0.963 58.892 58.000 -0.118 0.000 1.322 243 F CB -0.310 nan 39.000 nan 0.000 0.967 243 F HN 1.197 nan 8.300 nan 0.000 0.513 244 S N -1.342 114.343 115.700 -0.026 0.000 2.578 244 S HA 0.553 5.078 4.470 0.092 0.000 0.283 244 S C -0.930 173.758 174.600 0.147 0.000 1.195 244 S CA -0.623 57.628 58.200 0.086 0.000 1.050 244 S CB 0.944 64.306 63.200 0.269 0.000 1.012 244 S HN 0.449 nan 8.310 nan 0.000 0.511 245 W N 1.252 122.680 121.300 0.214 0.000 2.322 245 W HA 0.533 5.246 4.660 0.089 0.000 0.307 245 W C -0.823 176.000 176.519 0.506 0.000 1.220 245 W CA -0.201 57.346 57.345 0.337 0.000 1.210 245 W CB 0.635 30.152 29.460 0.094 0.000 1.223 245 W HN 0.649 nan 8.180 nan 0.000 0.511 246 W N 5.584 127.347 121.300 0.772 0.000 2.736 246 W HA 0.407 5.119 4.660 0.085 0.000 0.335 246 W C -1.969 174.979 176.519 0.716 0.000 1.059 246 W CA -2.327 55.405 57.345 0.646 0.000 1.226 246 W CB 1.063 30.660 29.460 0.228 0.000 1.416 246 W HN 0.014 nan 8.180 nan 0.000 0.505 247 P HA 0.462 nan 4.420 nan 0.000 0.275 247 P C -0.852 176.766 177.300 0.531 0.000 1.227 247 P CA 0.196 63.384 63.100 0.147 0.000 0.781 247 P CB 1.698 33.278 31.700 -0.201 0.000 0.906 248 A N 2.929 125.936 122.820 0.310 0.000 2.581 248 A HA 0.772 5.147 4.320 0.092 0.000 0.290 248 A C -1.481 176.047 177.584 -0.093 0.000 1.119 248 A CA -0.735 51.285 52.037 -0.029 0.000 0.670 248 A CB 1.614 20.352 19.000 -0.438 0.000 1.280 248 A HN 0.573 nan 8.150 nan 0.000 0.425 249 M N 1.107 120.497 119.600 -0.350 0.000 2.393 249 M HA 0.562 5.097 4.480 0.092 0.000 0.299 249 M C -1.542 174.656 176.300 -0.169 0.000 1.103 249 M CA -0.705 54.482 55.300 -0.188 0.000 0.910 249 M CB 1.821 34.300 32.600 -0.201 0.000 1.659 249 M HN 0.522 nan 8.290 nan 0.000 0.445 250 V N 5.298 125.155 119.914 -0.096 0.000 2.572 250 V HA 0.303 4.478 4.120 0.092 0.000 0.291 250 V C 0.007 176.148 176.094 0.079 0.000 1.039 250 V CA -0.251 62.026 62.300 -0.038 0.000 1.055 250 V CB 0.596 32.392 31.823 -0.045 0.000 0.969 250 V HN 0.685 nan 8.190 nan 0.000 0.482 251 V N 2.133 122.151 119.914 0.172 0.000 3.126 251 V HA 0.772 4.947 4.120 0.092 0.000 0.314 251 V C 0.006 176.276 176.094 0.294 0.000 1.138 251 V CA -0.769 61.643 62.300 0.187 0.000 1.034 251 V CB 1.989 33.898 31.823 0.144 0.000 1.075 251 V HN 0.735 nan 8.190 nan 0.000 0.442 252 S N 2.072 117.844 115.700 0.120 0.000 2.580 252 S HA 0.181 4.706 4.470 0.092 0.000 0.274 252 S C 0.947 175.503 174.600 -0.073 0.000 1.329 252 S CA 0.023 58.248 58.200 0.041 0.000 1.036 252 S CB 0.598 63.724 63.200 -0.124 0.000 0.919 252 S HN 1.192 nan 8.310 nan 0.000 0.515 253 W N 4.610 125.849 121.300 -0.101 0.000 2.364 253 W HA -0.123 4.594 4.660 0.096 0.000 0.281 253 W C 0.933 177.182 176.519 -0.451 0.000 1.219 253 W CA 0.874 57.995 57.345 -0.373 0.000 1.220 253 W CB -0.791 28.604 29.460 -0.108 0.000 1.127 253 W HN 0.720 nan 8.180 nan 0.000 0.556 254 K N 1.102 120.704 120.400 -1.329 0.000 2.211 254 K HA -0.092 4.282 4.320 0.092 0.000 0.204 254 K C 2.510 178.645 176.600 -0.776 0.000 1.047 254 K CA 1.950 57.444 56.287 -1.323 0.000 0.935 254 K CB -0.369 31.541 32.500 -0.983 0.000 0.728 254 K HN 0.176 nan 8.250 nan 0.000 0.452 255 A N 0.538 122.977 122.820 -0.634 0.000 2.123 255 A HA -0.078 4.297 4.320 0.092 0.000 0.214 255 A C 2.074 179.084 177.584 -0.956 0.000 1.152 255 A CA 1.507 53.209 52.037 -0.560 0.000 0.728 255 A CB -0.527 18.276 19.000 -0.327 0.000 0.814 255 A HN 0.434 nan 8.150 nan 0.000 0.464 256 T N -4.854 108.998 114.554 -1.170 0.000 3.014 256 T HA 0.081 4.486 4.350 0.092 0.000 0.263 256 T C 0.891 175.120 174.700 -0.786 0.000 1.078 256 T CA 1.150 62.380 62.100 -1.449 0.000 1.135 256 T CB -0.302 67.582 68.868 -1.641 0.000 0.895 256 T HN 0.647 nan 8.240 nan 0.000 0.480 257 S N 0.373 115.745 115.700 -0.547 0.000 3.450 257 S HA -0.127 4.398 4.470 0.092 0.000 0.288 257 S C 0.685 175.172 174.600 -0.189 0.000 1.256 257 S CA 1.012 59.037 58.200 -0.292 0.000 0.910 257 S CB -1.094 61.979 63.200 -0.210 0.000 1.090 257 S HN 0.649 nan 8.310 nan 0.000 0.630 258 K N 0.725 120.988 120.400 -0.228 0.000 4.485 258 K HA 0.527 4.902 4.320 0.092 0.000 0.264 258 K C 0.753 177.438 176.600 0.143 0.000 1.023 258 K CA -0.288 55.954 56.287 -0.076 0.000 1.902 258 K CB 0.398 32.763 32.500 -0.224 0.000 3.087 258 K HN 0.526 nan 8.250 nan 0.000 0.774 259 R N 0.432 121.050 120.500 0.198 0.000 2.831 259 R HA 0.396 4.790 4.340 0.092 0.000 0.266 259 R C -0.952 175.381 176.300 0.055 0.000 1.051 259 R CA -0.899 55.224 56.100 0.039 0.000 0.943 259 R CB 0.341 30.643 30.300 0.003 0.000 1.228 259 R HN -0.007 nan 8.270 nan 0.000 0.467 260 Q N 0.612 120.063 119.800 -0.581 0.000 2.395 260 Q HA 0.338 4.733 4.340 0.092 0.000 0.271 260 Q C -0.136 175.941 176.000 0.129 0.000 1.026 260 Q CA 0.551 56.087 55.803 -0.444 0.000 0.900 260 Q CB 0.758 29.067 28.738 -0.715 0.000 1.266 260 Q HN 0.667 nan 8.270 nan 0.000 0.430 261 A N 3.020 126.014 122.820 0.290 0.000 2.425 261 A HA 0.238 4.613 4.320 0.092 0.000 0.242 261 A C -0.083 177.501 177.584 -0.000 0.000 1.077 261 A CA -0.472 51.596 52.037 0.052 0.000 0.781 261 A CB 0.197 19.213 19.000 0.027 0.000 1.020 261 A HN 0.656 nan 8.150 nan 0.000 0.494 262 M N 1.098 120.659 119.600 -0.065 0.000 2.240 262 M HA 0.169 4.704 4.480 0.092 0.000 0.317 262 M C -2.108 174.184 176.300 -0.014 0.000 1.087 262 M CA -2.080 53.194 55.300 -0.042 0.000 1.176 262 M CB -1.067 31.499 32.600 -0.057 0.000 1.439 262 M HN 0.307 nan 8.290 nan 0.000 0.452 263 P HA 0.135 nan 4.420 nan 0.000 0.262 263 P C 0.764 178.071 177.300 0.013 0.000 1.182 263 P CA 0.926 64.035 63.100 0.014 0.000 0.761 263 P CB 0.279 31.982 31.700 0.006 0.000 0.795 264 G N 1.695 110.515 108.800 0.033 0.000 2.179 264 G HA2 -0.263 3.752 3.960 0.092 0.000 0.260 264 G HA3 -0.263 3.752 3.960 0.092 0.000 0.260 264 G C 0.148 175.045 174.900 -0.005 0.000 0.977 264 G CA 0.019 45.131 45.100 0.020 0.000 0.641 264 G HN 0.456 nan 8.290 nan 0.000 0.533 265 M N -0.414 119.171 119.600 -0.025 0.000 2.706 265 M HA 0.763 5.298 4.480 0.092 0.000 0.304 265 M C 0.409 176.620 176.300 -0.148 0.000 1.217 265 M CA -0.705 54.535 55.300 -0.099 0.000 0.922 265 M CB 1.588 34.095 32.600 -0.156 0.000 1.637 265 M HN 0.017 nan 8.290 nan 0.000 0.492 266 R N 0.008 120.352 120.500 -0.261 0.000 2.740 266 R HA 0.418 4.813 4.340 0.092 0.000 0.273 266 R C -2.086 174.063 176.300 -0.252 0.000 0.998 266 R CA -0.512 55.369 56.100 -0.365 0.000 0.900 266 R CB 1.440 31.457 30.300 -0.471 0.000 1.223 266 R HN 0.739 nan 8.270 nan 0.000 0.466 267 W N 1.665 123.014 121.300 0.081 0.000 2.390 267 W HA 0.476 5.191 4.660 0.092 0.000 0.312 267 W C 0.312 176.821 176.519 -0.017 0.000 1.123 267 W CA -0.529 56.868 57.345 0.087 0.000 1.202 267 W CB 1.678 31.241 29.460 0.173 0.000 1.251 267 W HN 0.299 nan 8.180 nan 0.000 0.511 268 V N 1.154 121.152 119.914 0.140 0.000 2.823 268 V HA 0.539 4.714 4.120 0.092 0.000 0.312 268 V C -0.875 175.087 176.094 -0.220 0.000 1.072 268 V CA -1.277 60.929 62.300 -0.156 0.000 0.937 268 V CB 1.686 33.213 31.823 -0.493 0.000 1.013 268 V HN 0.595 nan 8.190 nan 0.000 0.430 269 Q N 3.083 122.699 119.800 -0.306 0.000 2.348 269 Q HA 0.422 4.817 4.340 0.092 0.000 0.265 269 Q C -1.442 174.211 176.000 -0.579 0.000 0.998 269 Q CA -0.595 54.933 55.803 -0.459 0.000 0.831 269 Q CB 1.284 29.793 28.738 -0.381 0.000 1.251 269 Q HN 0.847 nan 8.270 nan 0.000 0.456 270 W N 3.718 124.866 121.300 -0.253 0.000 2.251 270 W HA 0.175 4.887 4.660 0.086 0.000 0.327 270 W C -0.161 176.247 176.519 -0.185 0.000 1.361 270 W CA -0.421 56.839 57.345 -0.141 0.000 1.234 270 W CB 0.281 29.700 29.460 -0.068 0.000 1.212 270 W HN 0.523 nan 8.180 nan 0.000 0.557 271 F N 2.219 122.323 119.950 0.256 0.000 2.459 271 F HA 0.385 4.958 4.527 0.078 0.000 0.346 271 F C 1.484 177.428 175.800 0.241 0.000 1.128 271 F CA 1.829 59.933 58.000 0.174 0.000 1.268 271 F CB 0.835 39.927 39.000 0.154 0.000 1.161 271 F HN 0.695 nan 8.300 nan 0.000 0.583 272 G N 2.361 111.393 108.800 0.387 0.000 4.731 272 G HA2 -0.376 3.639 3.960 0.092 0.000 0.266 272 G HA3 -0.376 3.639 3.960 0.092 0.000 0.266 272 G C 0.761 175.758 174.900 0.162 0.000 1.635 272 G CA 0.226 45.531 45.100 0.341 0.000 1.229 272 G HN 0.702 nan 8.290 nan 0.000 0.663 273 D N 1.761 122.224 120.400 0.106 0.000 2.347 273 D HA 0.375 5.070 4.640 0.092 0.000 0.213 273 D C 1.994 178.264 176.300 -0.049 0.000 0.985 273 D CA 1.463 55.471 54.000 0.013 0.000 0.879 273 D CB -0.630 40.146 40.800 -0.040 0.000 0.919 273 D HN 2.014 nan 8.370 nan 0.000 0.526 274 G N 0.312 109.065 108.800 -0.078 0.000 2.187 274 G HA2 -0.368 3.647 3.960 0.092 0.000 0.261 274 G HA3 -0.368 3.647 3.960 0.092 0.000 0.261 274 G C 0.266 174.883 174.900 -0.473 0.000 1.000 274 G CA 0.572 45.513 45.100 -0.265 0.000 0.718 274 G HN 0.478 nan 8.290 nan 0.000 0.519 275 K N -1.031 119.231 120.400 -0.230 0.000 2.120 275 K HA 0.591 4.966 4.320 0.092 0.000 0.245 275 K C -0.111 176.312 176.600 -0.294 0.000 1.024 275 K CA -0.087 56.086 56.287 -0.191 0.000 0.906 275 K CB 0.460 33.009 32.500 0.081 0.000 1.051 275 K HN 0.117 nan 8.250 nan 0.000 0.491 276 F N -0.342 119.718 119.950 0.184 0.000 2.522 276 F HA 0.340 4.923 4.527 0.093 0.000 0.324 276 F C 0.220 176.223 175.800 0.339 0.000 1.077 276 F CA -0.684 57.412 58.000 0.160 0.000 0.944 276 F CB 2.191 41.242 39.000 0.086 0.000 1.175 276 F HN 0.250 nan 8.300 nan 0.000 0.468 277 S N 0.573 116.570 115.700 0.495 0.000 2.540 277 S HA 0.264 4.789 4.470 0.092 0.000 0.275 277 S C -1.287 173.402 174.600 0.148 0.000 1.123 277 S CA -0.884 57.557 58.200 0.403 0.000 0.907 277 S CB 2.019 65.484 63.200 0.441 0.000 1.081 277 S HN 0.644 nan 8.310 nan 0.000 0.476 278 E N 2.958 123.026 120.200 -0.220 0.000 2.115 278 E HA 0.552 4.957 4.350 0.092 0.000 0.282 278 E C -1.232 175.182 176.600 -0.310 0.000 0.987 278 E CA -0.280 55.685 56.400 -0.726 0.000 0.797 278 E CB 0.480 29.485 29.700 -1.158 0.000 1.086 278 E HN 0.508 nan 8.360 nan 0.000 0.397 279 I N 2.638 123.057 120.570 -0.252 0.000 2.647 279 I HA 0.158 4.382 4.170 0.092 0.000 0.295 279 I C 0.054 176.102 176.117 -0.115 0.000 1.078 279 I CA -1.026 60.202 61.300 -0.120 0.000 1.048 279 I CB 2.139 40.109 38.000 -0.050 0.000 1.239 279 I HN 0.412 nan 8.210 nan 0.000 0.421 280 S N 3.136 118.804 115.700 -0.054 0.000 2.560 280 S HA 0.217 4.742 4.470 0.092 0.000 0.284 280 S C 1.264 175.876 174.600 0.021 0.000 1.327 280 S CA 0.259 58.445 58.200 -0.023 0.000 1.055 280 S CB 1.275 64.478 63.200 0.006 0.000 0.868 280 S HN 0.739 nan 8.310 nan 0.000 0.506 281 A N 3.833 126.677 122.820 0.041 0.000 2.024 281 A HA -0.072 4.303 4.320 0.092 0.000 0.220 281 A C 1.574 179.285 177.584 0.213 0.000 1.164 281 A CA 1.704 53.835 52.037 0.156 0.000 0.643 281 A CB -0.576 18.506 19.000 0.137 0.000 0.806 281 A HN 0.878 nan 8.150 nan 0.000 0.451 282 D N -0.600 119.877 120.400 0.130 0.000 2.363 282 D HA 0.002 4.697 4.640 0.092 0.000 0.226 282 D C 1.063 177.460 176.300 0.160 0.000 1.020 282 D CA 0.629 54.708 54.000 0.131 0.000 0.892 282 D CB 0.171 41.020 40.800 0.083 0.000 0.900 282 D HN 0.293 nan 8.370 nan 0.000 0.531 283 K N -0.171 120.329 120.400 0.167 0.000 2.402 283 K HA 0.245 4.620 4.320 0.092 0.000 0.204 283 K C 0.427 177.200 176.600 0.289 0.000 1.056 283 K CA -0.104 56.303 56.287 0.201 0.000 1.069 283 K CB 1.542 34.115 32.500 0.122 0.000 0.888 283 K HN 0.136 nan 8.250 nan 0.000 0.546 284 L N 1.240 122.606 121.223 0.238 0.000 2.330 284 L HA 0.500 4.895 4.340 0.092 0.000 0.271 284 L C -0.010 176.965 176.870 0.175 0.000 1.013 284 L CA -1.297 53.626 54.840 0.137 0.000 0.816 284 L CB 1.937 43.839 42.059 -0.261 0.000 1.287 284 L HN -0.252 nan 8.230 nan 0.000 0.435 285 V N -0.903 119.026 119.914 0.026 0.000 2.914 285 V HA 0.847 5.022 4.120 0.092 0.000 0.314 285 V C 0.048 176.208 176.094 0.110 0.000 1.084 285 V CA -0.976 61.365 62.300 0.067 0.000 0.963 285 V CB 1.578 33.156 31.823 -0.408 0.000 1.025 285 V HN 0.836 nan 8.190 nan 0.000 0.432 286 A N 2.275 125.300 122.820 0.342 0.000 2.462 286 A HA 0.464 4.839 4.320 0.092 0.000 0.243 286 A C 0.922 178.672 177.584 0.277 0.000 1.076 286 A CA 0.083 52.314 52.037 0.322 0.000 0.773 286 A CB 0.227 19.424 19.000 0.328 0.000 1.010 286 A HN 1.477 nan 8.150 nan 0.000 0.493 287 L N 3.192 124.499 121.223 0.139 0.000 2.191 287 L HA -0.032 4.363 4.340 0.092 0.000 0.212 287 L C 2.304 179.417 176.870 0.405 0.000 1.103 287 L CA 2.516 57.422 54.840 0.110 0.000 0.769 287 L CB -0.603 41.374 42.059 -0.137 0.000 0.908 287 L HN 0.843 nan 8.230 nan 0.000 0.438 288 G N -0.157 108.777 108.800 0.223 0.000 2.485 288 G HA2 -0.228 3.787 3.960 0.092 0.000 0.221 288 G HA3 -0.228 3.787 3.960 0.092 0.000 0.221 288 G C 1.042 176.187 174.900 0.409 0.000 1.115 288 G CA 0.608 45.853 45.100 0.242 0.000 0.751 288 G HN 0.384 nan 8.290 nan 0.000 0.567 289 L N 1.082 122.550 121.223 0.408 0.000 2.480 289 L HA 0.288 4.683 4.340 0.092 0.000 0.243 289 L C 1.276 178.426 176.870 0.467 0.000 1.315 289 L CA -0.784 54.266 54.840 0.349 0.000 1.231 289 L CB -0.143 42.102 42.059 0.311 0.000 1.444 289 L HN 0.083 nan 8.230 nan 0.000 0.409 290 F N 0.953 121.135 119.950 0.387 0.000 2.039 290 F HA -0.214 4.367 4.527 0.090 0.000 0.294 290 F C 2.480 178.412 175.800 0.220 0.000 1.130 290 F CA 1.943 60.206 58.000 0.438 0.000 1.189 290 F CB 0.150 39.308 39.000 0.263 0.000 0.983 290 F HN 0.258 nan 8.300 nan 0.000 0.471 291 S N -0.189 115.666 115.700 0.258 0.000 2.419 291 S HA -0.251 4.274 4.470 0.092 0.000 0.235 291 S C 1.700 176.250 174.600 -0.084 0.000 1.019 291 S CA 1.378 59.683 58.200 0.175 0.000 0.982 291 S CB -0.411 62.910 63.200 0.203 0.000 0.789 291 S HN 0.445 nan 8.310 nan 0.000 0.490 292 Q N 0.172 119.843 119.800 -0.215 0.000 2.119 292 Q HA -0.060 4.335 4.340 0.092 0.000 0.201 292 Q C 1.393 176.869 176.000 -0.873 0.000 0.972 292 Q CA 1.443 56.939 55.803 -0.511 0.000 0.847 292 Q CB -0.128 28.238 28.738 -0.619 0.000 0.903 292 Q HN 0.716 nan 8.270 nan 0.000 0.433 293 H N -2.458 116.185 119.070 -0.711 0.000 2.750 293 H HA 0.192 4.802 4.556 0.091 0.000 0.263 293 H C -0.467 174.208 175.328 -1.089 0.000 0.964 293 H CA -0.584 54.781 56.048 -1.138 0.000 1.205 293 H CB 0.335 28.892 29.762 -2.008 0.000 1.454 293 H HN 0.105 nan 8.280 nan 0.000 0.503 294 F N 2.365 121.761 119.950 -0.924 0.000 2.563 294 F HA 0.116 4.696 4.527 0.089 0.000 0.363 294 F C 0.278 175.950 175.800 -0.213 0.000 1.123 294 F CA -0.136 57.582 58.000 -0.470 0.000 1.307 294 F CB 0.522 39.273 39.000 -0.416 0.000 1.115 294 F HN 0.028 nan 8.300 nan 0.000 0.592 295 N N 6.749 124.993 118.700 -0.761 0.000 2.569 295 N HA 0.089 4.884 4.740 0.092 0.000 0.254 295 N C 0.418 175.428 175.510 -0.834 0.000 1.004 295 N CA -0.447 52.234 53.050 -0.616 0.000 0.904 295 N CB 1.242 39.428 38.487 -0.501 0.000 1.165 295 N HN 0.845 nan 8.380 nan 0.000 0.513 296 L N 4.912 125.884 121.223 -0.418 0.000 2.079 296 L HA -0.020 4.375 4.340 0.092 0.000 0.210 296 L C 2.093 178.898 176.870 -0.108 0.000 1.081 296 L CA 2.110 56.871 54.840 -0.131 0.000 0.752 296 L CB -0.545 41.583 42.059 0.115 0.000 0.896 296 L HN 0.645 nan 8.230 nan 0.000 0.433 297 A N -1.598 121.129 122.820 -0.155 0.000 1.877 297 A HA -0.209 4.166 4.320 0.092 0.000 0.216 297 A C 2.257 179.724 177.584 -0.194 0.000 1.186 297 A CA 2.342 54.305 52.037 -0.122 0.000 0.620 297 A CB -1.216 17.718 19.000 -0.111 0.000 0.822 297 A HN 0.510 nan 8.150 nan 0.000 0.443 298 T N -0.820 113.506 114.554 -0.381 0.000 2.746 298 T HA -0.132 4.273 4.350 0.092 0.000 0.267 298 T C 1.622 175.985 174.700 -0.562 0.000 1.039 298 T CA 1.468 63.248 62.100 -0.534 0.000 1.142 298 T CB -0.438 67.895 68.868 -0.892 0.000 0.866 298 T HN 0.464 nan 8.240 nan 0.000 0.444 299 F N 2.949 122.419 119.950 -0.801 0.000 2.095 299 F HA -0.187 4.393 4.527 0.089 0.000 0.298 299 F C 2.048 177.816 175.800 -0.055 0.000 1.104 299 F CA 1.312 59.142 58.000 -0.283 0.000 1.232 299 F CB -0.325 38.617 39.000 -0.095 0.000 0.987 299 F HN 0.048 nan 8.300 nan 0.000 0.475 300 N N 0.474 119.246 118.700 0.119 0.000 2.331 300 N HA -0.157 4.638 4.740 0.092 0.000 0.180 300 N C 1.783 177.272 175.510 -0.035 0.000 1.019 300 N CA 1.162 54.254 53.050 0.070 0.000 0.881 300 N CB -0.373 38.186 38.487 0.119 0.000 0.972 300 N HN 0.440 nan 8.380 nan 0.000 0.435 301 K N 0.243 120.603 120.400 -0.067 0.000 2.137 301 K HA 0.090 4.465 4.320 0.092 0.000 0.202 301 K C 0.012 176.587 176.600 -0.042 0.000 1.052 301 K CA 0.448 56.703 56.287 -0.052 0.000 0.961 301 K CB 0.261 32.727 32.500 -0.056 0.000 0.741 301 K HN 0.020 nan 8.250 nan 0.000 0.452 302 L N 1.804 122.996 121.223 -0.050 0.000 2.313 302 L HA 0.223 4.617 4.340 0.092 0.000 0.283 302 L C 1.115 177.990 176.870 0.009 0.000 1.013 302 L CA -0.878 53.976 54.840 0.025 0.000 0.816 302 L CB 2.069 44.214 42.059 0.143 0.000 1.236 302 L HN -0.138 nan 8.230 nan 0.000 0.419 303 V N 0.251 120.175 119.914 0.017 0.000 2.427 303 V HA -0.223 3.952 4.120 0.092 0.000 0.248 303 V C 2.341 178.478 176.094 0.072 0.000 1.051 303 V CA 1.950 64.249 62.300 -0.001 0.000 1.048 303 V CB -0.759 31.069 31.823 0.007 0.000 0.666 303 V HN 1.012 nan 8.190 nan 0.000 0.456 304 S N -0.155 115.643 115.700 0.163 0.000 2.382 304 S HA -0.288 4.237 4.470 0.092 0.000 0.228 304 S C 2.017 176.867 174.600 0.418 0.000 1.027 304 S CA 1.754 60.119 58.200 0.274 0.000 0.991 304 S CB -0.884 62.489 63.200 0.289 0.000 0.823 304 S HN 0.640 nan 8.310 nan 0.000 0.469 305 Y N 2.645 123.078 120.300 0.222 0.000 2.242 305 Y HA 0.052 4.659 4.550 0.096 0.000 0.291 305 Y C 2.605 178.505 175.900 0.001 0.000 1.137 305 Y CA 1.334 59.400 58.100 -0.056 0.000 1.181 305 Y CB -0.124 38.137 38.460 -0.332 0.000 0.989 305 Y HN 0.131 nan 8.280 nan 0.000 0.527 306 R N 0.293 120.822 120.500 0.047 0.000 2.075 306 R HA -0.168 4.227 4.340 0.092 0.000 0.232 306 R C 2.324 178.668 176.300 0.074 0.000 1.126 306 R CA 1.692 57.731 56.100 -0.102 0.000 0.963 306 R CB -0.342 29.702 30.300 -0.427 0.000 0.858 306 R HN 0.302 nan 8.270 nan 0.000 0.435 307 K N 1.073 121.524 120.400 0.085 0.000 2.057 307 K HA -0.092 4.283 4.320 0.092 0.000 0.207 307 K C 2.108 178.844 176.600 0.227 0.000 1.049 307 K CA 1.382 57.739 56.287 0.118 0.000 0.931 307 K CB -0.106 32.482 32.500 0.148 0.000 0.714 307 K HN 0.120 nan 8.250 nan 0.000 0.440 308 A N 1.180 124.158 122.820 0.263 0.000 1.877 308 A HA -0.184 4.191 4.320 0.092 0.000 0.216 308 A C 2.113 179.792 177.584 0.159 0.000 1.186 308 A CA 1.760 53.985 52.037 0.314 0.000 0.620 308 A CB -0.556 18.656 19.000 0.354 0.000 0.822 308 A HN 0.446 nan 8.150 nan 0.000 0.443 309 M N -1.756 117.885 119.600 0.067 0.000 2.159 309 M HA -0.100 4.435 4.480 0.092 0.000 0.263 309 M C 1.925 178.279 176.300 0.090 0.000 1.063 309 M CA 1.541 56.904 55.300 0.105 0.000 1.110 309 M CB -0.946 31.873 32.600 0.365 0.000 1.374 309 M HN 0.567 nan 8.290 nan 0.000 0.411 310 Y N -0.196 120.102 120.300 -0.004 0.000 2.114 310 Y HA -0.292 4.292 4.550 0.056 0.000 0.284 310 Y C 2.415 178.232 175.900 -0.138 0.000 1.143 310 Y CA 2.219 60.255 58.100 -0.106 0.000 1.135 310 Y CB -0.609 37.724 38.460 -0.210 0.000 0.980 310 Y HN 0.362 nan 8.280 nan 0.000 0.499 311 H N -1.045 118.022 119.070 -0.005 0.000 2.421 311 H HA -0.098 4.494 4.556 0.060 0.000 0.298 311 H C 2.149 177.214 175.328 -0.438 0.000 1.087 311 H CA 1.771 57.764 56.048 -0.092 0.000 1.330 311 H CB -0.654 29.246 29.762 0.230 0.000 1.388 311 H HN 0.378 nan 8.280 nan 0.000 0.526 312 T N 1.324 115.534 114.554 -0.573 0.000 2.737 312 T HA -0.055 4.350 4.350 0.092 0.000 0.265 312 T C 2.375 176.745 174.700 -0.550 0.000 1.038 312 T CA 0.720 62.135 62.100 -1.141 0.000 1.144 312 T CB -0.269 68.141 68.868 -0.763 0.000 0.866 312 T HN 0.197 nan 8.240 nan 0.000 0.434 313 L N 0.654 121.694 121.223 -0.304 0.000 2.291 313 L HA 0.032 4.427 4.340 0.092 0.000 0.214 313 L C 2.807 179.580 176.870 -0.161 0.000 1.120 313 L CA 0.741 55.500 54.840 -0.134 0.000 0.799 313 L CB -0.359 41.640 42.059 -0.100 0.000 0.925 313 L HN 0.151 nan 8.230 nan 0.000 0.446 314 E N 0.676 120.673 120.200 -0.339 0.000 2.072 314 E HA -0.222 4.183 4.350 0.092 0.000 0.190 314 E C 2.068 178.599 176.600 -0.114 0.000 0.982 314 E CA 1.077 57.296 56.400 -0.303 0.000 0.803 314 E CB 0.166 29.608 29.700 -0.430 0.000 0.755 314 E HN 0.307 nan 8.360 nan 0.000 0.453 315 K N 0.544 120.876 120.400 -0.112 0.000 2.057 315 K HA -0.063 4.312 4.320 0.092 0.000 0.206 315 K C 1.979 178.581 176.600 0.003 0.000 1.050 315 K CA 1.280 57.556 56.287 -0.018 0.000 0.935 315 K CB -0.150 32.367 32.500 0.029 0.000 0.715 315 K HN 0.055 nan 8.250 nan 0.000 0.439 316 A N 1.612 124.428 122.820 -0.007 0.000 1.877 316 A HA -0.219 4.156 4.320 0.092 0.000 0.216 316 A C 2.057 179.806 177.584 0.275 0.000 1.186 316 A CA 2.047 54.148 52.037 0.108 0.000 0.620 316 A CB -0.655 18.425 19.000 0.134 0.000 0.822 316 A HN 0.537 nan 8.150 nan 0.000 0.443 317 R N -0.490 120.144 120.500 0.224 0.000 2.115 317 R HA 0.015 4.410 4.340 0.092 0.000 0.230 317 R C 1.469 177.763 176.300 -0.009 0.000 1.111 317 R CA 1.696 57.801 56.100 0.009 0.000 0.976 317 R CB -1.326 28.972 30.300 -0.004 0.000 0.870 317 R HN 0.192 nan 8.270 nan 0.000 0.445 318 V N 1.286 121.211 119.914 0.018 0.000 2.358 318 V HA -0.143 4.032 4.120 0.092 0.000 0.246 318 V C 2.518 178.624 176.094 0.019 0.000 1.047 318 V CA 1.943 64.248 62.300 0.008 0.000 1.035 318 V CB -0.495 31.338 31.823 0.018 0.000 0.658 318 V HN 0.346 nan 8.190 nan 0.000 0.452 319 R N 0.296 120.821 120.500 0.042 0.000 2.073 319 R HA -0.078 4.317 4.340 0.092 0.000 0.234 319 R C 2.239 178.570 176.300 0.050 0.000 1.134 319 R CA 1.617 57.742 56.100 0.042 0.000 0.952 319 R CB -0.630 29.694 30.300 0.039 0.000 0.850 319 R HN 0.512 nan 8.270 nan 0.000 0.433 320 A N 0.011 122.889 122.820 0.096 0.000 2.208 320 A HA 0.181 4.555 4.320 0.092 0.000 0.209 320 A C 1.361 178.972 177.584 0.045 0.000 1.161 320 A CA 0.859 52.971 52.037 0.126 0.000 0.782 320 A CB -0.096 19.115 19.000 0.350 0.000 0.816 320 A HN 0.492 nan 8.150 nan 0.000 0.477 321 G N -0.642 108.147 108.800 -0.019 0.000 2.176 321 G HA2 -0.274 3.741 3.960 0.092 0.000 0.252 321 G HA3 -0.274 3.741 3.960 0.092 0.000 0.252 321 G C 0.135 174.932 174.900 -0.172 0.000 1.024 321 G CA 0.605 45.661 45.100 -0.073 0.000 0.755 321 G HN 0.681 nan 8.290 nan 0.000 0.507 322 K N 1.296 121.518 120.400 -0.298 0.000 2.258 322 K HA 0.594 4.969 4.320 0.092 0.000 0.284 322 K C 0.465 176.664 176.600 -0.668 0.000 1.051 322 K CA -0.063 55.849 56.287 -0.626 0.000 0.923 322 K CB 0.514 32.270 32.500 -1.240 0.000 1.046 322 K HN 0.058 nan 8.250 nan 0.000 0.474 323 T N 4.818 118.968 114.554 -0.674 0.000 2.837 323 T HA 0.503 4.908 4.350 0.092 0.000 0.285 323 T C -0.605 173.616 174.700 -0.799 0.000 0.984 323 T CA -0.175 61.608 62.100 -0.528 0.000 1.049 323 T CB 0.138 68.823 68.868 -0.305 0.000 0.947 323 T HN 0.354 nan 8.240 nan 0.000 0.472 324 F N 0.863 120.715 119.950 -0.164 0.000 2.620 324 F HA 0.649 5.229 4.527 0.089 0.000 0.320 324 F C 0.463 176.225 175.800 -0.064 0.000 1.069 324 F CA -0.966 56.962 58.000 -0.119 0.000 0.953 324 F CB 2.149 41.078 39.000 -0.119 0.000 1.322 324 F HN 0.580 nan 8.300 nan 0.000 0.479 325 S N 0.456 116.261 115.700 0.174 0.000 2.570 325 S HA 0.918 5.443 4.470 0.092 0.000 0.286 325 S C -0.937 173.722 174.600 0.098 0.000 1.099 325 S CA -0.413 57.844 58.200 0.095 0.000 0.913 325 S CB 1.871 65.100 63.200 0.049 0.000 1.085 325 S HN 0.990 nan 8.310 nan 0.000 0.480 326 S N 0.501 116.245 115.700 0.073 0.000 2.615 326 S HA 0.832 5.357 4.470 0.092 0.000 0.269 326 S C -0.805 173.820 174.600 0.042 0.000 1.161 326 S CA -0.501 57.736 58.200 0.060 0.000 0.817 326 S CB 0.998 64.241 63.200 0.072 0.000 1.131 326 S HN 1.808 nan 8.310 nan 0.000 0.467 327 S N -0.014 115.705 115.700 0.030 0.000 2.568 327 S HA 0.819 5.344 4.470 0.092 0.000 0.302 327 S C -3.245 171.364 174.600 0.016 0.000 1.082 327 S CA -1.575 56.638 58.200 0.022 0.000 1.009 327 S CB 0.635 63.845 63.200 0.017 0.000 1.069 327 S HN 0.584 nan 8.310 nan 0.000 0.500 328 P HA 0.300 nan 4.420 nan 0.000 0.264 328 P C 1.110 178.411 177.300 0.002 0.000 1.193 328 P CA 1.271 64.376 63.100 0.010 0.000 0.763 328 P CB 0.144 31.851 31.700 0.011 0.000 0.810 329 G N 1.754 110.549 108.800 -0.008 0.000 2.217 329 G HA2 -0.281 3.734 3.960 0.092 0.000 0.246 329 G HA3 -0.281 3.734 3.960 0.092 0.000 0.246 329 G C 0.293 175.180 174.900 -0.022 0.000 0.990 329 G CA 0.015 45.106 45.100 -0.015 0.000 0.627 329 G HN 0.651 nan 8.290 nan 0.000 0.522 330 E N 1.879 122.068 120.200 -0.018 0.000 2.452 330 E HA 0.396 4.801 4.350 0.092 0.000 0.261 330 E C 1.279 177.851 176.600 -0.046 0.000 0.987 330 E CA 0.357 56.747 56.400 -0.018 0.000 0.926 330 E CB 0.271 29.970 29.700 -0.003 0.000 0.934 330 E HN 0.665 nan 8.360 nan 0.000 0.452 331 S N 2.874 118.551 115.700 -0.039 0.000 2.573 331 S HA -0.063 4.462 4.470 0.092 0.000 0.277 331 S C 1.168 175.711 174.600 -0.096 0.000 1.346 331 S CA -0.378 57.786 58.200 -0.061 0.000 1.034 331 S CB 1.517 64.699 63.200 -0.030 0.000 0.879 331 S HN 0.579 nan 8.310 nan 0.000 0.528 332 L N 1.557 122.686 121.223 -0.158 0.000 2.083 332 L HA -0.040 4.355 4.340 0.092 0.000 0.209 332 L C 2.504 179.345 176.870 -0.047 0.000 1.083 332 L CA 2.513 57.210 54.840 -0.239 0.000 0.752 332 L CB -2.043 39.835 42.059 -0.302 0.000 0.899 332 L HN 0.980 nan 8.230 nan 0.000 0.433 333 E N -0.351 119.851 120.200 0.003 0.000 2.077 333 E HA -0.199 4.206 4.350 0.092 0.000 0.193 333 E C 2.013 178.681 176.600 0.114 0.000 0.989 333 E CA 1.689 58.153 56.400 0.106 0.000 0.800 333 E CB -0.412 29.336 29.700 0.081 0.000 0.746 333 E HN 0.639 nan 8.360 nan 0.000 0.452 334 D N 0.171 120.604 120.400 0.056 0.000 2.117 334 D HA -0.124 4.571 4.640 0.092 0.000 0.198 334 D C 1.867 178.197 176.300 0.051 0.000 0.982 334 D CA 0.928 54.959 54.000 0.052 0.000 0.828 334 D CB -0.145 40.672 40.800 0.029 0.000 0.967 334 D HN 0.232 nan 8.370 nan 0.000 0.464 335 Q N -0.218 119.605 119.800 0.038 0.000 2.119 335 Q HA -0.044 4.351 4.340 0.092 0.000 0.201 335 Q C 2.376 178.398 176.000 0.038 0.000 0.972 335 Q CA 0.541 56.374 55.803 0.051 0.000 0.847 335 Q CB -0.004 28.785 28.738 0.085 0.000 0.903 335 Q HN 0.313 nan 8.270 nan 0.000 0.433 336 L N 0.714 121.999 121.223 0.104 0.000 2.201 336 L HA -0.186 4.209 4.340 0.092 0.000 0.212 336 L C 2.463 179.355 176.870 0.037 0.000 1.105 336 L CA 0.899 55.805 54.840 0.111 0.000 0.775 336 L CB -0.268 41.971 42.059 0.299 0.000 0.913 336 L HN 0.181 nan 8.230 nan 0.000 0.440 337 K N 0.591 121.029 120.400 0.063 0.000 2.000 337 K HA -0.210 4.165 4.320 0.092 0.000 0.218 337 K C -0.608 176.003 176.600 0.018 0.000 1.053 337 K CA 2.172 58.487 56.287 0.047 0.000 0.946 337 K CB -0.898 31.640 32.500 0.063 0.000 0.723 337 K HN 0.187 nan 8.250 nan 0.000 0.446 338 P HA -0.124 nan 4.420 nan 0.000 0.221 338 P C 1.210 178.554 177.300 0.074 0.000 1.150 338 P CA 1.495 64.658 63.100 0.105 0.000 0.800 338 P CB -0.048 31.779 31.700 0.211 0.000 0.787 339 M N -1.047 118.383 119.600 -0.283 0.000 2.175 339 M HA -0.056 4.478 4.480 0.092 0.000 0.264 339 M C 2.268 178.497 176.300 -0.117 0.000 1.063 339 M CA 1.554 56.593 55.300 -0.436 0.000 1.119 339 M CB -0.745 31.491 32.600 -0.607 0.000 1.377 339 M HN -0.132 nan 8.290 nan 0.000 0.415 340 L N -0.324 120.801 121.223 -0.163 0.000 2.156 340 L HA -0.147 4.248 4.340 0.092 0.000 0.208 340 L C 2.229 178.964 176.870 -0.225 0.000 1.095 340 L CA 1.093 55.755 54.840 -0.297 0.000 0.770 340 L CB -0.457 41.451 42.059 -0.252 0.000 0.914 340 L HN 0.311 nan 8.230 nan 0.000 0.439 341 E N -0.729 119.446 120.200 -0.042 0.000 2.077 341 E HA -0.274 4.130 4.350 0.092 0.000 0.193 341 E C 1.843 178.442 176.600 -0.001 0.000 0.989 341 E CA 1.499 57.908 56.400 0.015 0.000 0.800 341 E CB -0.181 29.560 29.700 0.067 0.000 0.746 341 E HN 0.493 nan 8.360 nan 0.000 0.452 342 W N 1.355 122.571 121.300 -0.139 0.000 2.355 342 W HA -0.150 4.565 4.660 0.091 0.000 0.309 342 W C 2.215 178.428 176.519 -0.511 0.000 1.206 342 W CA 1.961 59.214 57.345 -0.154 0.000 1.284 342 W CB -0.585 28.941 29.460 0.111 0.000 1.145 342 W HN 0.020 nan 8.180 nan 0.000 0.502 343 A N -0.361 121.864 122.820 -0.992 0.000 1.858 343 A HA -0.245 4.130 4.320 0.092 0.000 0.216 343 A C 1.952 178.626 177.584 -1.517 0.000 1.190 343 A CA 1.888 52.644 52.037 -2.134 0.000 0.617 343 A CB -1.467 16.149 19.000 -2.308 0.000 0.827 343 A HN 0.480 nan 8.150 nan 0.000 0.443 344 H N -0.578 118.062 119.070 -0.718 0.000 2.456 344 H HA -0.074 4.538 4.556 0.093 0.000 0.296 344 H C 2.227 177.367 175.328 -0.313 0.000 1.079 344 H CA 1.079 56.929 56.048 -0.329 0.000 1.322 344 H CB -0.538 29.096 29.762 -0.213 0.000 1.388 344 H HN 0.503 nan 8.280 nan 0.000 0.538 345 G N -0.735 107.911 108.800 -0.257 0.000 2.848 345 G HA2 0.151 4.166 3.960 0.092 0.000 0.208 345 G HA3 0.151 4.166 3.960 0.092 0.000 0.208 345 G C 1.130 175.895 174.900 -0.225 0.000 1.152 345 G CA 0.587 45.580 45.100 -0.178 0.000 0.789 345 G HN 0.618 nan 8.290 nan 0.000 0.531 346 G N -0.738 107.813 108.800 -0.415 0.000 2.134 346 G HA2 -0.160 3.855 3.960 0.092 0.000 0.209 346 G HA3 -0.160 3.855 3.960 0.092 0.000 0.209 346 G C 0.459 175.211 174.900 -0.246 0.000 0.993 346 G CA -0.239 44.700 45.100 -0.267 0.000 0.669 346 G HN 0.847 nan 8.290 nan 0.000 0.519 347 F N -0.969 118.592 119.950 -0.648 0.000 3.039 347 F HA -0.207 4.373 4.527 0.089 0.000 0.287 347 F C 1.172 176.849 175.800 -0.206 0.000 0.956 347 F CA 1.124 58.527 58.000 -0.995 0.000 0.971 347 F CB -1.291 37.207 39.000 -0.836 0.000 0.943 347 F HN 0.224 nan 8.300 nan 0.000 0.766 348 K N 1.460 121.912 120.400 0.087 0.000 2.202 348 K HA 0.213 4.588 4.320 0.092 0.000 0.264 348 K C -1.167 175.649 176.600 0.361 0.000 1.010 348 K CA -1.364 55.043 56.287 0.201 0.000 0.940 348 K CB 0.446 33.013 32.500 0.113 0.000 0.983 348 K HN -0.010 nan 8.250 nan 0.000 0.475 349 P HA -0.061 nan 4.420 nan 0.000 0.235 349 P C 0.965 178.338 177.300 0.123 0.000 1.177 349 P CA 0.806 63.982 63.100 0.128 0.000 0.785 349 P CB 0.132 31.877 31.700 0.075 0.000 0.885 350 T N -3.561 111.094 114.554 0.169 0.000 2.867 350 T HA 0.213 4.618 4.350 0.092 0.000 0.268 350 T C 1.229 175.988 174.700 0.098 0.000 1.057 350 T CA 0.819 62.995 62.100 0.127 0.000 1.136 350 T CB -1.192 67.765 68.868 0.148 0.000 0.874 350 T HN 0.365 nan 8.240 nan 0.000 0.466 351 G N 1.847 110.719 108.800 0.120 0.000 2.782 351 G HA2 -0.219 3.796 3.960 0.092 0.000 0.228 351 G HA3 -0.219 3.796 3.960 0.092 0.000 0.228 351 G C 0.548 175.471 174.900 0.037 0.000 1.372 351 G CA -0.159 44.993 45.100 0.087 0.000 0.862 351 G HN 1.156 nan 8.290 nan 0.000 0.547 352 I N -2.361 118.216 120.570 0.012 0.000 2.850 352 I HA 0.104 4.329 4.170 0.092 0.000 0.266 352 I C 1.929 177.989 176.117 -0.094 0.000 1.257 352 I CA 2.130 63.361 61.300 -0.113 0.000 1.465 352 I CB -0.393 37.586 38.000 -0.036 0.000 1.091 352 I HN 0.526 nan 8.210 nan 0.000 0.467 353 E N 1.869 122.052 120.200 -0.029 0.000 2.150 353 E HA -0.087 4.318 4.350 0.092 0.000 0.193 353 E C 2.201 178.791 176.600 -0.017 0.000 0.985 353 E CA 1.087 57.479 56.400 -0.014 0.000 0.814 353 E CB -0.772 28.933 29.700 0.008 0.000 0.752 353 E HN 0.804 nan 8.360 nan 0.000 0.466 354 G N -0.415 108.379 108.800 -0.010 0.000 2.625 354 G HA2 -0.093 3.922 3.960 0.092 0.000 0.214 354 G HA3 -0.093 3.922 3.960 0.092 0.000 0.214 354 G C 1.198 176.087 174.900 -0.018 0.000 1.132 354 G CA 0.509 45.621 45.100 0.019 0.000 0.782 354 G HN 0.403 nan 8.290 nan 0.000 0.538 355 L N -0.018 121.138 121.223 -0.111 0.000 2.509 355 L HA 0.268 4.662 4.340 0.092 0.000 0.222 355 L C 1.488 178.323 176.870 -0.059 0.000 1.123 355 L CA 0.293 55.044 54.840 -0.148 0.000 0.856 355 L CB -0.326 41.542 42.059 -0.318 0.000 0.985 355 L HN 0.111 nan 8.230 nan 0.000 0.456 356 K N 0.845 121.228 120.400 -0.028 0.000 2.414 356 K HA 0.106 4.481 4.320 0.092 0.000 0.272 356 K C -2.088 174.523 176.600 0.019 0.000 0.993 356 K CA -1.562 54.728 56.287 0.006 0.000 0.964 356 K CB -0.177 32.329 32.500 0.011 0.000 0.925 356 K HN -0.080 nan 8.250 nan 0.000 0.487 357 P HA 0.095 nan 4.420 nan 0.000 0.268 357 P C -0.511 176.808 177.300 0.032 0.000 1.204 357 P CA 0.142 63.265 63.100 0.039 0.000 0.768 357 P CB 0.545 32.276 31.700 0.052 0.000 0.842 358 N N 0.000 118.718 118.700 0.029 0.000 1.763 358 N HA 0.000 4.795 4.740 0.092 0.000 0.220 358 N CA 0.000 nan 53.050 nan 0.000 0.885 358 N CB 0.000 nan 38.487 nan 0.000 1.341 358 N HN 0.000 nan 8.380 nan 0.000 0.667