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 2wp1_1_A DATA FIRST_RESID 259 DATA SEQUENCE QHKVLKTVKV TEQLKHCSEI LKEMLAKKHL PYAWPFYNPV DADALGLHNY DATA SEQUENCE YDVVKNPMDL GTIKGKMDNQ EYKDAYEFAA DVRLMFMNCY KYNPPDHEVV DATA SEQUENCE AMARTLQDVF ELHFAKIPDE PIES 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 259 Q HA 0.000 nan 4.340 nan 0.000 0.214 259 Q C 0.000 176.003 176.000 0.005 0.000 1.003 259 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 259 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 260 H N -1.349 117.724 119.070 0.004 0.000 4.576 260 H HA 0.271 4.825 4.556 -0.003 0.000 0.248 260 H C 0.512 175.843 175.328 0.004 0.000 0.567 260 H CA 2.477 58.527 56.048 0.004 0.000 0.781 260 H CB -2.243 nan 29.762 nan 0.000 0.961 260 H HN 1.577 nan 8.280 nan 0.000 0.393 261 K N -2.578 117.824 120.400 0.003 0.000 4.374 261 K HA 0.405 4.723 4.320 -0.003 0.000 0.507 261 K C 0.993 177.595 176.600 0.003 0.000 1.823 261 K CA 2.498 58.786 56.287 0.003 0.000 0.896 261 K CB -2.101 nan 32.500 nan 0.000 1.416 261 K HN 2.356 nan 8.250 nan 0.000 0.485 262 V N 1.110 121.027 119.914 0.004 0.000 2.581 262 V HA 0.698 4.815 4.120 -0.003 0.000 0.303 262 V C 0.805 176.904 176.094 0.007 0.000 1.041 262 V CA -0.735 61.568 62.300 0.005 0.000 0.907 262 V CB 1.528 33.354 31.823 0.005 0.000 0.994 262 V HN 0.698 nan 8.190 nan 0.000 0.442 263 L N 3.057 124.284 121.223 0.008 0.000 2.426 263 L HA 0.278 4.616 4.340 -0.003 0.000 0.271 263 L C 1.738 178.616 176.870 0.013 0.000 1.169 263 L CA 0.060 54.906 54.840 0.010 0.000 0.836 263 L CB 0.333 42.398 42.059 0.009 0.000 1.112 263 L HN 0.736 nan 8.230 nan 0.000 0.465 264 K N 0.856 121.266 120.400 0.016 0.000 2.057 264 K HA -0.186 4.131 4.320 -0.003 0.000 0.207 264 K C 1.809 178.423 176.600 0.023 0.000 1.049 264 K CA 1.971 58.270 56.287 0.021 0.000 0.931 264 K CB 0.005 32.520 32.500 0.025 0.000 0.714 264 K HN 0.927 nan 8.250 nan 0.000 0.440 265 T N -1.512 113.055 114.554 0.021 0.000 2.833 265 T HA -0.095 4.253 4.350 -0.003 0.000 0.269 265 T C 1.961 176.672 174.700 0.018 0.000 1.054 265 T CA 1.309 63.422 62.100 0.022 0.000 1.135 265 T CB -0.464 68.415 68.868 0.019 0.000 0.869 265 T HN 0.001 nan 8.240 nan 0.000 0.466 266 V N 1.656 121.578 119.914 0.013 0.000 2.379 266 V HA -0.093 4.025 4.120 -0.003 0.000 0.245 266 V C 2.773 178.872 176.094 0.009 0.000 1.044 266 V CA 1.633 63.938 62.300 0.008 0.000 1.036 266 V CB -0.516 31.310 31.823 0.005 0.000 0.664 266 V HN 0.500 nan 8.190 nan 0.000 0.453 267 K N -0.321 120.087 120.400 0.013 0.000 2.097 267 K HA -0.114 4.204 4.320 -0.003 0.000 0.205 267 K C 2.070 178.682 176.600 0.020 0.000 1.050 267 K CA 1.247 57.544 56.287 0.016 0.000 0.938 267 K CB -0.344 32.164 32.500 0.013 0.000 0.718 267 K HN 0.314 nan 8.250 nan 0.000 0.442 268 V N 1.251 121.180 119.914 0.024 0.000 2.295 268 V HA -0.251 3.866 4.120 -0.003 0.000 0.246 268 V C 2.140 178.250 176.094 0.027 0.000 1.049 268 V CA 2.096 64.416 62.300 0.033 0.000 1.024 268 V CB -0.613 31.237 31.823 0.046 0.000 0.648 268 V HN 0.395 nan 8.190 nan 0.000 0.447 269 T N -0.475 114.090 114.554 0.018 0.000 2.720 269 T HA -0.219 4.129 4.350 -0.003 0.000 0.268 269 T C 1.810 176.499 174.700 -0.018 0.000 1.037 269 T CA 1.745 63.847 62.100 0.004 0.000 1.144 269 T CB -0.257 68.610 68.868 -0.001 0.000 0.864 269 T HN 0.588 nan 8.240 nan 0.000 0.444 270 E N 0.949 121.140 120.200 -0.015 0.000 2.085 270 E HA -0.169 4.178 4.350 -0.003 0.000 0.194 270 E C 2.552 179.155 176.600 0.006 0.000 0.994 270 E CA 1.033 57.411 56.400 -0.037 0.000 0.801 270 E CB -0.123 29.584 29.700 0.012 0.000 0.743 270 E HN 0.575 nan 8.360 nan 0.000 0.453 271 Q N 0.191 120.029 119.800 0.064 0.000 2.119 271 Q HA -0.111 4.227 4.340 -0.003 0.000 0.201 271 Q C 2.336 178.352 176.000 0.026 0.000 0.972 271 Q CA 0.830 56.686 55.803 0.088 0.000 0.847 271 Q CB -0.018 28.727 28.738 0.012 0.000 0.903 271 Q HN 0.324 nan 8.270 nan 0.000 0.433 272 L N 0.644 121.862 121.223 -0.008 0.000 2.217 272 L HA -0.145 4.193 4.340 -0.003 0.000 0.211 272 L C 2.501 179.310 176.870 -0.103 0.000 1.107 272 L CA 0.890 55.699 54.840 -0.051 0.000 0.783 272 L CB -0.235 41.826 42.059 0.003 0.000 0.919 272 L HN 0.149 nan 8.230 nan 0.000 0.442 273 K N -0.760 119.577 120.400 -0.105 0.000 2.057 273 K HA -0.181 4.137 4.320 -0.003 0.000 0.206 273 K C 2.162 178.653 176.600 -0.182 0.000 1.050 273 K CA 1.064 57.256 56.287 -0.157 0.000 0.935 273 K CB -0.012 32.366 32.500 -0.205 0.000 0.715 273 K HN 0.354 nan 8.250 nan 0.000 0.439 274 H N 0.061 119.078 119.070 -0.089 0.000 2.387 274 H HA -0.122 4.432 4.556 -0.003 0.000 0.299 274 H C 2.380 177.643 175.328 -0.109 0.000 1.090 274 H CA 1.502 57.502 56.048 -0.080 0.000 1.332 274 H CB -0.364 29.343 29.762 -0.091 0.000 1.386 274 H HN 0.338 nan 8.280 nan 0.000 0.516 275 C N 0.241 119.479 119.300 -0.104 0.000 2.432 275 C HA -0.104 4.354 4.460 -0.003 0.000 0.277 275 C C 3.102 177.808 174.990 -0.475 0.000 1.249 275 C CA 1.158 59.898 59.018 -0.464 0.000 1.725 275 C CB -0.792 26.385 27.740 -0.939 0.000 2.028 275 C HN 0.528 nan 8.230 nan 0.000 0.477 276 S N 0.434 115.955 115.700 -0.298 0.000 2.370 276 S HA -0.204 4.264 4.470 -0.003 0.000 0.226 276 S C 1.670 176.239 174.600 -0.051 0.000 1.033 276 S CA 1.494 59.605 58.200 -0.147 0.000 1.011 276 S CB -0.406 62.741 63.200 -0.088 0.000 0.852 276 S HN 0.694 nan 8.310 nan 0.000 0.457 277 E N 0.433 120.614 120.200 -0.032 0.000 2.204 277 E HA -0.046 4.302 4.350 -0.003 0.000 0.194 277 E C 1.886 178.527 176.600 0.069 0.000 0.989 277 E CA 0.745 57.161 56.400 0.027 0.000 0.824 277 E CB -0.185 29.541 29.700 0.044 0.000 0.756 277 E HN 0.493 nan 8.360 nan 0.000 0.477 278 I N 0.509 121.136 120.570 0.094 0.000 2.286 278 I HA -0.219 3.949 4.170 -0.003 0.000 0.245 278 I C 2.312 178.540 176.117 0.185 0.000 1.104 278 I CA 0.361 61.760 61.300 0.164 0.000 1.397 278 I CB -0.026 38.166 38.000 0.321 0.000 1.072 278 I HN 0.148 nan 8.210 nan 0.000 0.417 279 L N 1.264 122.614 121.223 0.211 0.000 2.046 279 L HA -0.229 4.109 4.340 -0.003 0.000 0.208 279 L C 2.435 179.381 176.870 0.126 0.000 1.077 279 L CA 1.922 56.898 54.840 0.227 0.000 0.747 279 L CB -0.750 41.450 42.059 0.235 0.000 0.896 279 L HN 0.103 nan 8.230 nan 0.000 0.432 280 K N -0.684 119.766 120.400 0.083 0.000 2.063 280 K HA -0.276 4.042 4.320 -0.003 0.000 0.208 280 K C 2.107 178.752 176.600 0.076 0.000 1.048 280 K CA 1.680 58.004 56.287 0.061 0.000 0.928 280 K CB -0.134 32.391 32.500 0.042 0.000 0.713 280 K HN 0.366 nan 8.250 nan 0.000 0.442 281 E N 0.986 121.227 120.200 0.068 0.000 2.038 281 E HA -0.197 4.151 4.350 -0.003 0.000 0.195 281 E C 1.881 178.554 176.600 0.121 0.000 1.000 281 E CA 1.958 58.399 56.400 0.069 0.000 0.803 281 E CB -0.200 29.449 29.700 -0.085 0.000 0.750 281 E HN 0.348 nan 8.360 nan 0.000 0.448 282 M N -0.376 119.251 119.600 0.046 0.000 2.358 282 M HA -0.107 4.371 4.480 -0.003 0.000 0.264 282 M C 1.588 178.003 176.300 0.191 0.000 1.064 282 M CA 1.007 56.330 55.300 0.039 0.000 1.093 282 M CB -0.090 32.558 32.600 0.080 0.000 1.401 282 M HN 0.149 nan 8.290 nan 0.000 0.440 283 L N -0.512 120.807 121.223 0.160 0.000 2.592 283 L HA 0.239 4.576 4.340 -0.003 0.000 0.227 283 L C 1.082 178.003 176.870 0.085 0.000 1.127 283 L CA -0.783 54.113 54.840 0.093 0.000 0.884 283 L CB -0.387 41.656 42.059 -0.027 0.000 1.065 283 L HN 0.082 nan 8.230 nan 0.000 0.457 284 A N 0.092 123.016 122.820 0.173 0.000 2.386 284 A HA 0.133 4.451 4.320 -0.003 0.000 0.248 284 A C 1.238 178.885 177.584 0.105 0.000 1.082 284 A CA -0.202 51.907 52.037 0.119 0.000 0.789 284 A CB 0.414 19.488 19.000 0.122 0.000 1.025 284 A HN 0.231 nan 8.150 nan 0.000 0.490 285 K N 0.731 121.158 120.400 0.046 0.000 2.152 285 K HA -0.190 4.128 4.320 -0.003 0.000 0.206 285 K C 1.943 178.535 176.600 -0.015 0.000 1.048 285 K CA 1.793 58.104 56.287 0.039 0.000 0.933 285 K CB -0.081 32.430 32.500 0.019 0.000 0.721 285 K HN 0.767 nan 8.250 nan 0.000 0.447 286 K N 0.761 121.103 120.400 -0.096 0.000 2.113 286 K HA -0.211 4.107 4.320 -0.003 0.000 0.208 286 K C 1.366 177.764 176.600 -0.337 0.000 1.047 286 K CA 1.542 57.687 56.287 -0.235 0.000 0.928 286 K CB -0.011 32.260 32.500 -0.382 0.000 0.716 286 K HN 0.348 nan 8.250 nan 0.000 0.446 287 H N -0.250 118.775 119.070 -0.075 0.000 2.551 287 H HA 0.002 4.555 4.556 -0.004 0.000 0.271 287 H C 1.751 176.788 175.328 -0.484 0.000 0.984 287 H CA 0.212 56.025 56.048 -0.392 0.000 1.164 287 H CB 0.379 30.051 29.762 -0.150 0.000 1.437 287 H HN 0.142 nan 8.280 nan 0.000 0.550 288 L N 2.577 123.787 121.223 -0.020 0.000 2.064 288 L HA -0.124 4.214 4.340 -0.003 0.000 0.216 288 L C -0.833 176.090 176.870 0.090 0.000 1.077 288 L CA 1.840 56.754 54.840 0.123 0.000 0.766 288 L CB -1.244 40.913 42.059 0.164 0.000 0.890 288 L HN 0.089 nan 8.230 nan 0.000 0.435 289 P HA -0.178 nan 4.420 nan 0.000 0.218 289 P C 0.283 177.736 177.300 0.255 0.000 1.146 289 P CA 1.849 65.035 63.100 0.143 0.000 0.813 289 P CB -0.096 31.687 31.700 0.138 0.000 0.778 290 Y N -5.613 114.829 120.300 0.235 0.000 2.610 290 Y HA 0.710 5.258 4.550 -0.003 0.000 0.254 290 Y C 1.669 177.636 175.900 0.111 0.000 1.110 290 Y CA -0.117 58.069 58.100 0.143 0.000 1.238 290 Y CB -0.687 37.861 38.460 0.147 0.000 1.322 290 Y HN -0.226 nan 8.280 nan 0.000 0.547 291 A N 1.808 124.618 122.820 -0.017 0.000 2.063 291 A HA 0.061 4.379 4.320 -0.003 0.000 0.211 291 A C 1.758 179.066 177.584 -0.461 0.000 1.177 291 A CA 0.436 52.498 52.037 0.041 0.000 0.759 291 A CB -1.130 17.944 19.000 0.124 0.000 0.857 291 A HN 0.723 nan 8.150 nan 0.000 0.468 292 W N 1.002 121.881 121.300 -0.702 0.000 2.308 292 W HA -0.125 4.532 4.660 -0.004 0.000 0.301 292 W C -1.713 174.392 176.519 -0.691 0.000 1.220 292 W CA 1.622 58.307 57.345 -1.101 0.000 1.240 292 W CB -2.264 26.940 29.460 -0.428 0.000 1.142 292 W HN 0.272 nan 8.180 nan 0.000 0.521 293 P HA -0.086 nan 4.420 nan 0.000 0.234 293 P C 0.555 177.153 177.300 -1.170 0.000 1.167 293 P CA 1.380 63.589 63.100 -1.484 0.000 0.763 293 P CB -0.643 29.945 31.700 -1.854 0.000 0.835 294 F N -4.819 114.885 119.950 -0.410 0.000 2.661 294 F HA 0.220 4.744 4.527 -0.004 0.000 0.306 294 F C 1.465 177.265 175.800 0.000 0.000 1.094 294 F CA -0.291 57.586 58.000 -0.205 0.000 1.254 294 F CB -0.426 38.456 39.000 -0.197 0.000 1.040 294 F HN -0.168 nan 8.300 nan 0.000 0.562 295 Y N 0.415 120.765 120.300 0.083 0.000 2.242 295 Y HA -0.024 4.525 4.550 -0.003 0.000 0.291 295 Y C 1.041 176.968 175.900 0.046 0.000 1.137 295 Y CA 0.319 58.470 58.100 0.085 0.000 1.181 295 Y CB -0.588 37.940 38.460 0.112 0.000 0.989 295 Y HN -0.014 nan 8.280 nan 0.000 0.527 296 N N -1.177 117.628 118.700 0.175 0.000 2.509 296 N HA 0.298 5.036 4.740 -0.003 0.000 0.280 296 N C -2.903 172.620 175.510 0.021 0.000 1.306 296 N CA -1.787 51.317 53.050 0.090 0.000 0.782 296 N CB 1.302 39.840 38.487 0.085 0.000 1.493 296 N HN -0.279 nan 8.380 nan 0.000 0.498 297 P HA 0.040 nan 4.420 nan 0.000 0.267 297 P C -0.217 177.046 177.300 -0.062 0.000 1.200 297 P CA -0.102 63.002 63.100 0.006 0.000 0.772 297 P CB 0.570 32.297 31.700 0.045 0.000 0.855 298 V N 3.215 123.043 119.914 -0.144 0.000 2.585 298 V HA -0.033 4.085 4.120 -0.003 0.000 0.296 298 V C 0.937 176.865 176.094 -0.277 0.000 1.035 298 V CA 0.676 62.767 62.300 -0.347 0.000 1.084 298 V CB 0.147 31.505 31.823 -0.774 0.000 0.953 298 V HN 0.533 nan 8.190 nan 0.000 0.483 299 D N 4.094 124.355 120.400 -0.232 0.000 2.563 299 D HA 0.381 5.018 4.640 -0.003 0.000 0.222 299 D C 1.020 177.210 176.300 -0.183 0.000 1.145 299 D CA 0.320 54.246 54.000 -0.124 0.000 1.001 299 D CB 1.125 41.888 40.800 -0.062 0.000 1.049 299 D HN 0.628 nan 8.370 nan 0.000 0.515 300 A N 3.016 125.685 122.820 -0.252 0.000 1.884 300 A HA -0.256 4.062 4.320 -0.003 0.000 0.219 300 A C 1.952 179.496 177.584 -0.067 0.000 1.197 300 A CA 1.697 53.572 52.037 -0.272 0.000 0.637 300 A CB -0.351 18.466 19.000 -0.305 0.000 0.827 300 A HN 0.584 nan 8.150 nan 0.000 0.450 301 D N -0.084 120.338 120.400 0.037 0.000 2.120 301 D HA -0.174 4.464 4.640 -0.003 0.000 0.191 301 D C 2.135 178.451 176.300 0.027 0.000 0.994 301 D CA 2.066 56.102 54.000 0.060 0.000 0.838 301 D CB -0.322 40.523 40.800 0.075 0.000 0.976 301 D HN 0.337 nan 8.370 nan 0.000 0.447 302 A N 0.286 123.111 122.820 0.008 0.000 2.076 302 A HA -0.107 4.211 4.320 -0.003 0.000 0.220 302 A C 2.476 180.056 177.584 -0.006 0.000 1.160 302 A CA 0.975 53.014 52.037 0.002 0.000 0.653 302 A CB -0.505 18.494 19.000 -0.003 0.000 0.801 302 A HN 0.431 nan 8.150 nan 0.000 0.455 303 L N -2.065 119.139 121.223 -0.032 0.000 2.585 303 L HA 0.251 4.589 4.340 -0.003 0.000 0.226 303 L C 1.668 178.539 176.870 0.000 0.000 1.113 303 L CA 0.476 55.295 54.840 -0.034 0.000 0.876 303 L CB 0.001 41.998 42.059 -0.102 0.000 1.072 303 L HN 0.534 nan 8.230 nan 0.000 0.468 304 G N 0.875 109.690 108.800 0.025 0.000 2.162 304 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.260 304 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.260 304 G C 0.351 175.309 174.900 0.096 0.000 0.976 304 G CA -0.188 44.968 45.100 0.093 0.000 0.655 304 G HN 0.252 nan 8.290 nan 0.000 0.533 305 L N 2.710 123.924 121.223 -0.015 0.000 2.415 305 L HA 0.225 4.563 4.340 -0.003 0.000 0.269 305 L C 1.952 178.785 176.870 -0.062 0.000 1.244 305 L CA -0.200 54.591 54.840 -0.082 0.000 1.113 305 L CB -0.511 41.421 42.059 -0.213 0.000 1.352 305 L HN 0.460 nan 8.230 nan 0.000 0.433 306 H N 1.492 120.609 119.070 0.078 0.000 2.546 306 H HA -0.035 4.519 4.556 -0.003 0.000 0.277 306 H C 0.801 176.191 175.328 0.103 0.000 1.004 306 H CA 0.759 56.857 56.048 0.084 0.000 1.231 306 H CB 0.025 29.831 29.762 0.073 0.000 1.382 306 H HN 0.665 nan 8.280 nan 0.000 0.580 307 N N -0.332 118.319 118.700 -0.083 0.000 2.214 307 N HA -0.109 4.629 4.740 -0.003 0.000 0.214 307 N C 1.078 176.628 175.510 0.067 0.000 1.132 307 N CA -0.485 52.594 53.050 0.047 0.000 0.856 307 N CB -0.643 37.862 38.487 0.029 0.000 1.020 307 N HN 0.212 nan 8.380 nan 0.000 0.509 308 Y N 1.473 121.629 120.300 -0.240 0.000 2.114 308 Y HA -0.087 4.461 4.550 -0.004 0.000 0.284 308 Y C 1.106 176.742 175.900 -0.440 0.000 1.143 308 Y CA 1.538 59.294 58.100 -0.572 0.000 1.135 308 Y CB -0.423 37.462 38.460 -0.959 0.000 0.980 308 Y HN 0.007 nan 8.280 nan 0.000 0.499 309 Y N -0.620 119.631 120.300 -0.082 0.000 2.632 309 Y HA -0.098 4.450 4.550 -0.003 0.000 0.301 309 Y C 2.007 177.848 175.900 -0.098 0.000 1.172 309 Y CA 0.644 58.670 58.100 -0.123 0.000 1.328 309 Y CB -0.133 38.313 38.460 -0.023 0.000 1.016 309 Y HN 0.183 nan 8.280 nan 0.000 0.529 310 D N -0.239 120.174 120.400 0.021 0.000 2.197 310 D HA -0.112 4.525 4.640 -0.003 0.000 0.212 310 D C 2.192 178.482 176.300 -0.016 0.000 0.963 310 D CA 1.442 55.460 54.000 0.031 0.000 0.864 310 D CB 0.000 40.834 40.800 0.057 0.000 1.009 310 D HN 0.184 nan 8.370 nan 0.000 0.479 311 V N -0.887 118.998 119.914 -0.047 0.000 2.535 311 V HA 0.127 4.245 4.120 -0.003 0.000 0.246 311 V C 1.160 177.177 176.094 -0.129 0.000 1.045 311 V CA 0.274 62.547 62.300 -0.045 0.000 1.058 311 V CB -0.349 31.501 31.823 0.045 0.000 0.689 311 V HN -0.088 nan 8.190 nan 0.000 0.461 312 V N 2.032 121.759 119.914 -0.312 0.000 2.288 312 V HA 0.306 4.424 4.120 -0.003 0.000 0.266 312 V C 1.193 177.170 176.094 -0.194 0.000 1.048 312 V CA -0.261 61.818 62.300 -0.369 0.000 0.842 312 V CB 0.547 31.852 31.823 -0.862 0.000 1.064 312 V HN 0.399 nan 8.190 nan 0.000 0.472 313 K N 2.312 122.656 120.400 -0.093 0.000 2.228 313 K HA 0.101 4.418 4.320 -0.003 0.000 0.202 313 K C 0.251 176.842 176.600 -0.016 0.000 1.051 313 K CA 0.654 56.922 56.287 -0.032 0.000 0.960 313 K CB 0.203 32.689 32.500 -0.023 0.000 0.743 313 K HN 0.515 nan 8.250 nan 0.000 0.458 314 N N 1.422 120.102 118.700 -0.034 0.000 2.790 314 N HA 0.234 4.972 4.740 -0.003 0.000 0.256 314 N C -2.891 172.610 175.510 -0.015 0.000 1.409 314 N CA -1.273 51.767 53.050 -0.016 0.000 0.799 314 N CB 1.500 39.974 38.487 -0.022 0.000 1.170 314 N HN -0.090 nan 8.380 nan 0.000 0.507 315 P HA 0.123 nan 4.420 nan 0.000 0.268 315 P C -0.185 177.132 177.300 0.029 0.000 1.208 315 P CA -0.015 63.123 63.100 0.064 0.000 0.777 315 P CB 0.591 32.414 31.700 0.205 0.000 0.875 316 M N 2.329 121.933 119.600 0.007 0.000 2.534 316 M HA 0.418 4.896 4.480 -0.003 0.000 0.280 316 M C -2.210 174.066 176.300 -0.041 0.000 1.217 316 M CA -0.464 54.817 55.300 -0.033 0.000 0.893 316 M CB 2.034 34.579 32.600 -0.091 0.000 1.730 316 M HN 0.459 nan 8.290 nan 0.000 0.483 317 D N 2.899 123.278 120.400 -0.036 0.000 2.622 317 D HA 0.283 4.921 4.640 -0.003 0.000 0.255 317 D C -0.053 176.245 176.300 -0.004 0.000 1.246 317 D CA -0.569 53.425 54.000 -0.009 0.000 0.795 317 D CB 0.766 41.585 40.800 0.031 0.000 1.369 317 D HN 0.690 nan 8.370 nan 0.000 0.425 318 L N 0.579 121.826 121.223 0.041 0.000 2.042 318 L HA -0.081 4.257 4.340 -0.003 0.000 0.210 318 L C 2.629 179.549 176.870 0.082 0.000 1.076 318 L CA 2.186 57.064 54.840 0.063 0.000 0.749 318 L CB -0.706 41.449 42.059 0.160 0.000 0.893 318 L HN 0.712 nan 8.230 nan 0.000 0.432 319 G N -0.698 108.157 108.800 0.091 0.000 2.418 319 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.217 319 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.217 319 G C 1.582 176.517 174.900 0.058 0.000 1.158 319 G CA 1.329 46.469 45.100 0.068 0.000 0.771 319 G HN 0.306 nan 8.290 nan 0.000 0.545 320 T N 1.289 115.874 114.554 0.052 0.000 2.777 320 T HA -0.002 4.346 4.350 -0.003 0.000 0.266 320 T C 2.399 177.145 174.700 0.076 0.000 1.040 320 T CA 0.860 62.987 62.100 0.045 0.000 1.141 320 T CB -0.128 68.758 68.868 0.029 0.000 0.868 320 T HN 0.250 nan 8.240 nan 0.000 0.444 321 I N 1.059 121.692 120.570 0.105 0.000 2.226 321 I HA -0.190 3.978 4.170 -0.003 0.000 0.245 321 I C 2.636 178.914 176.117 0.270 0.000 1.100 321 I CA 1.301 62.739 61.300 0.229 0.000 1.374 321 I CB -0.347 37.734 38.000 0.135 0.000 1.057 321 I HN 0.198 nan 8.210 nan 0.000 0.413 322 K N 1.271 121.775 120.400 0.172 0.000 2.103 322 K HA -0.166 4.152 4.320 -0.003 0.000 0.207 322 K C 2.114 178.777 176.600 0.106 0.000 1.048 322 K CA 1.659 58.031 56.287 0.143 0.000 0.930 322 K CB -0.345 32.207 32.500 0.086 0.000 0.716 322 K HN 0.382 nan 8.250 nan 0.000 0.444 323 G N 1.174 110.018 108.800 0.073 0.000 2.402 323 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.216 323 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.216 323 G C 1.259 176.166 174.900 0.010 0.000 1.162 323 G CA 0.691 45.811 45.100 0.034 0.000 0.777 323 G HN 0.297 nan 8.290 nan 0.000 0.539 324 K N -0.714 119.684 120.400 -0.004 0.000 2.097 324 K HA 0.022 4.340 4.320 -0.003 0.000 0.205 324 K C 2.389 178.926 176.600 -0.106 0.000 1.050 324 K CA 1.267 57.461 56.287 -0.155 0.000 0.938 324 K CB -0.195 32.072 32.500 -0.388 0.000 0.718 324 K HN 0.291 nan 8.250 nan 0.000 0.442 325 M N 1.761 121.445 119.600 0.140 0.000 2.099 325 M HA -0.145 4.333 4.480 -0.003 0.000 0.262 325 M C 1.051 177.404 176.300 0.089 0.000 1.067 325 M CA 1.793 57.228 55.300 0.226 0.000 1.124 325 M CB -0.088 32.674 32.600 0.270 0.000 1.353 325 M HN -0.008 nan 8.290 nan 0.000 0.410 326 D N -0.376 120.061 120.400 0.060 0.000 2.178 326 D HA -0.153 4.485 4.640 -0.003 0.000 0.201 326 D C 1.111 177.417 176.300 0.009 0.000 0.980 326 D CA 1.158 55.175 54.000 0.029 0.000 0.842 326 D CB -0.653 40.161 40.800 0.022 0.000 0.948 326 D HN 0.446 nan 8.370 nan 0.000 0.472 327 N N 0.616 119.311 118.700 -0.008 0.000 2.313 327 N HA -0.075 4.663 4.740 -0.003 0.000 0.207 327 N C -0.450 175.042 175.510 -0.030 0.000 1.141 327 N CA 0.010 53.045 53.050 -0.024 0.000 0.830 327 N CB 0.015 38.477 38.487 -0.041 0.000 1.008 327 N HN -0.167 nan 8.380 nan 0.000 0.481 328 Q N -0.346 119.448 119.800 -0.011 0.000 2.451 328 Q HA -0.239 4.099 4.340 -0.003 0.000 0.305 328 Q C -0.120 175.862 176.000 -0.030 0.000 1.345 328 Q CA 0.789 56.594 55.803 0.003 0.000 0.854 328 Q CB -1.794 26.949 28.738 0.008 0.000 1.162 328 Q HN 0.674 nan 8.270 nan 0.000 0.440 329 E N -1.286 118.844 120.200 -0.118 0.000 2.400 329 E HA -0.001 4.347 4.350 -0.003 0.000 0.195 329 E C -0.292 176.188 176.600 -0.201 0.000 1.012 329 E CA 0.155 56.434 56.400 -0.202 0.000 0.875 329 E CB 0.302 29.808 29.700 -0.325 0.000 0.859 329 E HN 0.412 nan 8.360 nan 0.000 0.498 330 Y N 1.774 122.119 120.300 0.074 0.000 2.365 330 Y HA 0.057 4.605 4.550 -0.003 0.000 0.340 330 Y C 1.544 177.497 175.900 0.088 0.000 1.016 330 Y CA -0.523 57.638 58.100 0.101 0.000 1.196 330 Y CB 0.875 39.428 38.460 0.154 0.000 1.167 330 Y HN -0.076 nan 8.280 nan 0.000 0.509 331 K N 0.494 121.042 120.400 0.246 0.000 2.296 331 K HA 0.004 4.322 4.320 -0.003 0.000 0.200 331 K C -0.744 175.960 176.600 0.173 0.000 1.048 331 K CA 1.254 57.642 56.287 0.167 0.000 0.966 331 K CB 0.046 32.626 32.500 0.133 0.000 0.754 331 K HN 0.774 nan 8.250 nan 0.000 0.466 332 D N -2.509 118.024 120.400 0.222 0.000 2.738 332 D HA 0.243 4.881 4.640 -0.003 0.000 0.308 332 D C 0.209 176.637 176.300 0.213 0.000 1.311 332 D CA -0.275 53.839 54.000 0.189 0.000 0.799 332 D CB 0.528 41.438 40.800 0.184 0.000 1.332 332 D HN -0.117 nan 8.370 nan 0.000 0.441 333 A N -0.897 122.028 122.820 0.174 0.000 1.933 333 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 333 A C 1.702 179.501 177.584 0.358 0.000 1.175 333 A CA 1.266 53.459 52.037 0.259 0.000 0.628 333 A CB -1.171 17.921 19.000 0.153 0.000 0.814 333 A HN 0.539 nan 8.150 nan 0.000 0.444 334 Y N -0.115 120.371 120.300 0.310 0.000 2.224 334 Y HA -0.156 4.392 4.550 -0.004 0.000 0.289 334 Y C 2.430 178.399 175.900 0.115 0.000 1.146 334 Y CA 1.475 59.711 58.100 0.228 0.000 1.182 334 Y CB -0.396 38.167 38.460 0.172 0.000 0.983 334 Y HN 0.490 nan 8.280 nan 0.000 0.524 335 E N -0.830 119.546 120.200 0.293 0.000 2.072 335 E HA -0.226 4.122 4.350 -0.003 0.000 0.191 335 E C 2.040 178.647 176.600 0.013 0.000 0.985 335 E CA 1.027 57.556 56.400 0.216 0.000 0.801 335 E CB -0.345 29.553 29.700 0.329 0.000 0.750 335 E HN 0.424 nan 8.360 nan 0.000 0.452 336 F N 1.173 120.920 119.950 -0.340 0.000 2.075 336 F HA -0.145 4.380 4.527 -0.003 0.000 0.297 336 F C 2.048 177.594 175.800 -0.422 0.000 1.113 336 F CA 1.633 59.158 58.000 -0.792 0.000 1.218 336 F CB -0.618 38.048 39.000 -0.557 0.000 0.984 336 F HN 0.009 nan 8.300 nan 0.000 0.472 337 A N 0.742 123.352 122.820 -0.351 0.000 1.948 337 A HA -0.133 4.185 4.320 -0.003 0.000 0.220 337 A C 2.430 179.756 177.584 -0.431 0.000 1.177 337 A CA 2.060 53.779 52.037 -0.530 0.000 0.636 337 A CB -1.659 17.045 19.000 -0.494 0.000 0.815 337 A HN 0.600 nan 8.150 nan 0.000 0.449 338 A N -0.334 122.355 122.820 -0.218 0.000 1.902 338 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 338 A C 1.813 179.260 177.584 -0.228 0.000 1.181 338 A CA 1.938 53.888 52.037 -0.145 0.000 0.623 338 A CB -0.549 18.435 19.000 -0.027 0.000 0.818 338 A HN 0.440 nan 8.150 nan 0.000 0.443 339 D N -0.514 119.717 120.400 -0.281 0.000 2.144 339 D HA -0.072 4.566 4.640 -0.003 0.000 0.200 339 D C 2.033 178.048 176.300 -0.475 0.000 0.978 339 D CA 1.163 55.003 54.000 -0.267 0.000 0.833 339 D CB -0.191 40.540 40.800 -0.115 0.000 0.961 339 D HN 0.197 nan 8.370 nan 0.000 0.470 340 V N 0.902 120.349 119.914 -0.777 0.000 2.358 340 V HA -0.181 3.937 4.120 -0.003 0.000 0.246 340 V C 2.378 177.954 176.094 -0.864 0.000 1.047 340 V CA 1.436 63.119 62.300 -1.030 0.000 1.035 340 V CB -0.297 30.541 31.823 -1.641 0.000 0.658 340 V HN 0.171 nan 8.190 nan 0.000 0.452 341 R N -0.458 119.711 120.500 -0.553 0.000 2.148 341 R HA -0.078 4.260 4.340 -0.003 0.000 0.227 341 R C 2.215 178.411 176.300 -0.172 0.000 1.103 341 R CA 1.152 57.129 56.100 -0.204 0.000 0.983 341 R CB -0.480 29.773 30.300 -0.078 0.000 0.874 341 R HN 0.421 nan 8.270 nan 0.000 0.451 342 L N 1.006 122.092 121.223 -0.229 0.000 2.027 342 L HA -0.130 4.208 4.340 -0.003 0.000 0.206 342 L C 2.373 179.122 176.870 -0.203 0.000 1.074 342 L CA 1.570 56.313 54.840 -0.160 0.000 0.745 342 L CB -0.387 41.590 42.059 -0.136 0.000 0.898 342 L HN 0.100 nan 8.230 nan 0.000 0.433 343 M N -1.320 118.076 119.600 -0.341 0.000 2.073 343 M HA -0.288 4.190 4.480 -0.003 0.000 0.258 343 M C 2.105 178.179 176.300 -0.377 0.000 1.070 343 M CA 2.239 57.311 55.300 -0.381 0.000 1.103 343 M CB -0.260 31.982 32.600 -0.597 0.000 1.321 343 M HN 0.283 nan 8.290 nan 0.000 0.405 344 F N 0.082 119.816 119.950 -0.359 0.000 2.146 344 F HA -0.158 4.368 4.527 -0.003 0.000 0.298 344 F C 2.567 177.973 175.800 -0.658 0.000 1.096 344 F CA 1.609 59.255 58.000 -0.590 0.000 1.275 344 F CB -1.012 37.676 39.000 -0.520 0.000 1.008 344 F HN 0.251 nan 8.300 nan 0.000 0.480 345 M N 0.282 119.819 119.600 -0.104 0.000 2.080 345 M HA -0.263 4.215 4.480 -0.003 0.000 0.260 345 M C 2.016 178.307 176.300 -0.014 0.000 1.068 345 M CA 1.813 57.125 55.300 0.020 0.000 1.109 345 M CB -0.275 32.349 32.600 0.039 0.000 1.342 345 M HN 0.034 nan 8.290 nan 0.000 0.405 346 N N 0.353 119.019 118.700 -0.057 0.000 2.069 346 N HA -0.215 4.522 4.740 -0.003 0.000 0.191 346 N C 1.897 177.428 175.510 0.036 0.000 1.031 346 N CA 1.793 54.828 53.050 -0.026 0.000 0.852 346 N CB -1.257 37.208 38.487 -0.036 0.000 1.018 346 N HN 0.550 nan 8.380 nan 0.000 0.423 347 C N 0.632 119.919 119.300 -0.021 0.000 2.413 347 C HA -0.134 4.324 4.460 -0.003 0.000 0.276 347 C C 2.433 177.474 174.990 0.086 0.000 1.236 347 C CA 0.501 59.533 59.018 0.023 0.000 1.735 347 C CB -1.415 26.329 27.740 0.007 0.000 2.031 347 C HN 0.396 nan 8.230 nan 0.000 0.474 348 Y N 1.324 121.694 120.300 0.116 0.000 2.293 348 Y HA -0.065 4.484 4.550 -0.002 0.000 0.291 348 Y C 2.508 178.439 175.900 0.052 0.000 1.137 348 Y CA 1.738 59.880 58.100 0.070 0.000 1.202 348 Y CB -0.941 37.549 38.460 0.051 0.000 0.990 348 Y HN 0.462 nan 8.280 nan 0.000 0.537 349 K N -0.973 119.545 120.400 0.198 0.000 2.103 349 K HA -0.202 4.116 4.320 -0.003 0.000 0.204 349 K C 2.043 178.704 176.600 0.102 0.000 1.052 349 K CA 1.137 57.495 56.287 0.119 0.000 0.945 349 K CB -0.416 32.130 32.500 0.076 0.000 0.722 349 K HN 0.284 nan 8.250 nan 0.000 0.443 350 Y N 1.367 121.677 120.300 0.018 0.000 2.314 350 Y HA 0.107 4.656 4.550 -0.002 0.000 0.294 350 Y C 0.340 176.256 175.900 0.027 0.000 1.119 350 Y CA 0.518 58.629 58.100 0.017 0.000 1.179 350 Y CB 0.252 38.766 38.460 0.090 0.000 1.025 350 Y HN 0.016 nan 8.280 nan 0.000 0.541 351 N N 2.217 120.935 118.700 0.030 0.000 2.493 351 N HA 0.195 4.933 4.740 -0.003 0.000 0.275 351 N C -2.643 172.864 175.510 -0.004 0.000 1.186 351 N CA -1.383 51.633 53.050 -0.056 0.000 0.978 351 N CB 0.339 38.787 38.487 -0.065 0.000 1.184 351 N HN 0.059 nan 8.380 nan 0.000 0.487 352 P HA 0.135 nan 4.420 nan 0.000 0.276 352 P C -1.924 175.429 177.300 0.089 0.000 1.230 352 P CA -1.013 62.115 63.100 0.046 0.000 0.776 352 P CB 0.625 32.356 31.700 0.052 0.000 0.888 353 P HA -0.225 nan 4.420 nan 0.000 0.218 353 P C 0.740 178.073 177.300 0.056 0.000 1.150 353 P CA 1.756 64.882 63.100 0.044 0.000 0.841 353 P CB -0.173 31.530 31.700 0.006 0.000 0.784 354 D N -3.220 117.213 120.400 0.055 0.000 2.339 354 D HA -0.076 4.562 4.640 -0.003 0.000 0.217 354 D C 0.820 177.161 176.300 0.068 0.000 1.050 354 D CA -0.217 53.809 54.000 0.043 0.000 0.856 354 D CB -1.265 39.541 40.800 0.010 0.000 0.922 354 D HN 0.194 nan 8.370 nan 0.000 0.518 355 H N 1.619 120.706 119.070 0.027 0.000 2.871 355 H HA -0.003 4.551 4.556 -0.003 0.000 0.355 355 H C 1.088 176.444 175.328 0.047 0.000 1.092 355 H CA 0.669 56.737 56.048 0.034 0.000 1.420 355 H CB 1.261 31.046 29.762 0.038 0.000 1.400 355 H HN 0.196 nan 8.280 nan 0.000 0.604 356 E N 3.088 123.421 120.200 0.222 0.000 2.153 356 E HA -0.128 4.220 4.350 -0.003 0.000 0.194 356 E C 1.717 178.486 176.600 0.282 0.000 0.988 356 E CA 0.850 57.380 56.400 0.216 0.000 0.811 356 E CB 0.196 29.973 29.700 0.127 0.000 0.746 356 E HN 0.421 nan 8.360 nan 0.000 0.466 357 V N 0.150 120.309 119.914 0.409 0.000 2.626 357 V HA -0.160 3.958 4.120 -0.003 0.000 0.252 357 V C 2.131 178.329 176.094 0.174 0.000 1.067 357 V CA 1.112 63.471 62.300 0.098 0.000 1.081 357 V CB 0.175 31.870 31.823 -0.213 0.000 0.686 357 V HN 0.209 nan 8.190 nan 0.000 0.468 358 V N 0.408 120.448 119.914 0.210 0.000 2.358 358 V HA -0.175 3.943 4.120 -0.003 0.000 0.246 358 V C 2.773 179.010 176.094 0.238 0.000 1.047 358 V CA 1.955 64.421 62.300 0.276 0.000 1.035 358 V CB -1.063 30.910 31.823 0.251 0.000 0.658 358 V HN 0.620 nan 8.190 nan 0.000 0.452 359 A N -0.550 122.367 122.820 0.162 0.000 1.933 359 A HA -0.240 4.077 4.320 -0.003 0.000 0.218 359 A C 2.209 179.846 177.584 0.089 0.000 1.175 359 A CA 2.212 54.307 52.037 0.096 0.000 0.628 359 A CB -0.476 18.570 19.000 0.077 0.000 0.814 359 A HN 0.519 nan 8.150 nan 0.000 0.444 360 M N -0.639 119.054 119.600 0.155 0.000 2.175 360 M HA -0.068 4.410 4.480 -0.003 0.000 0.264 360 M C 2.509 178.918 176.300 0.181 0.000 1.063 360 M CA 1.273 56.694 55.300 0.201 0.000 1.119 360 M CB -0.357 32.399 32.600 0.259 0.000 1.377 360 M HN 0.448 nan 8.290 nan 0.000 0.415 361 A N 0.739 123.692 122.820 0.223 0.000 1.877 361 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 361 A C 2.195 179.661 177.584 -0.198 0.000 1.186 361 A CA 1.545 53.587 52.037 0.008 0.000 0.620 361 A CB -0.610 18.462 19.000 0.120 0.000 0.822 361 A HN 0.427 nan 8.150 nan 0.000 0.443 362 R N -1.005 119.485 120.500 -0.018 0.000 2.115 362 R HA -0.068 4.270 4.340 -0.003 0.000 0.230 362 R C 2.133 178.308 176.300 -0.208 0.000 1.111 362 R CA 1.631 57.661 56.100 -0.117 0.000 0.976 362 R CB -0.667 29.599 30.300 -0.057 0.000 0.870 362 R HN 0.532 nan 8.270 nan 0.000 0.445 363 T N 1.704 116.132 114.554 -0.209 0.000 2.770 363 T HA -0.093 4.255 4.350 -0.003 0.000 0.263 363 T C 1.721 176.233 174.700 -0.314 0.000 1.039 363 T CA 0.804 62.695 62.100 -0.349 0.000 1.142 363 T CB -0.161 68.336 68.868 -0.619 0.000 0.868 363 T HN 0.055 nan 8.240 nan 0.000 0.435 364 L N 1.266 122.384 121.223 -0.175 0.000 2.083 364 L HA -0.006 4.332 4.340 -0.003 0.000 0.209 364 L C 2.487 179.294 176.870 -0.106 0.000 1.083 364 L CA 1.738 56.594 54.840 0.027 0.000 0.752 364 L CB -0.686 41.431 42.059 0.097 0.000 0.899 364 L HN 0.245 nan 8.230 nan 0.000 0.433 365 Q N -1.110 118.357 119.800 -0.556 0.000 2.230 365 Q HA -0.191 4.147 4.340 -0.003 0.000 0.202 365 Q C 1.614 177.521 176.000 -0.154 0.000 0.963 365 Q CA 1.497 56.895 55.803 -0.675 0.000 0.866 365 Q CB 0.029 28.059 28.738 -1.179 0.000 0.931 365 Q HN 0.500 nan 8.270 nan 0.000 0.452 366 D N -0.311 120.004 120.400 -0.142 0.000 2.123 366 D HA -0.155 4.483 4.640 -0.003 0.000 0.196 366 D C 1.881 178.203 176.300 0.036 0.000 0.992 366 D CA 1.291 55.259 54.000 -0.053 0.000 0.833 366 D CB -0.104 40.652 40.800 -0.072 0.000 0.954 366 D HN 0.160 nan 8.370 nan 0.000 0.455 367 V N 0.987 120.938 119.914 0.062 0.000 2.261 367 V HA -0.233 3.885 4.120 -0.003 0.000 0.246 367 V C 2.191 178.415 176.094 0.216 0.000 1.047 367 V CA 1.441 63.825 62.300 0.140 0.000 1.015 367 V CB -0.657 31.157 31.823 -0.015 0.000 0.642 367 V HN 0.077 nan 8.190 nan 0.000 0.446 368 F N 1.438 121.440 119.950 0.087 0.000 2.069 368 F HA -0.191 4.334 4.527 -0.004 0.000 0.298 368 F C 2.544 178.465 175.800 0.203 0.000 1.113 368 F CA 2.123 60.215 58.000 0.153 0.000 1.214 368 F CB -0.407 38.700 39.000 0.179 0.000 0.978 368 F HN 0.132 nan 8.300 nan 0.000 0.474 369 E N 0.449 120.594 120.200 -0.091 0.000 2.058 369 E HA -0.207 4.140 4.350 -0.003 0.000 0.194 369 E C 2.271 178.810 176.600 -0.103 0.000 0.997 369 E CA 1.393 57.696 56.400 -0.162 0.000 0.801 369 E CB -0.876 28.835 29.700 0.019 0.000 0.746 369 E HN 0.378 nan 8.360 nan 0.000 0.450 370 L N 0.308 121.516 121.223 -0.025 0.000 2.131 370 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 370 L C 2.158 178.968 176.870 -0.101 0.000 1.092 370 L CA 1.621 56.433 54.840 -0.046 0.000 0.759 370 L CB -0.664 41.382 42.059 -0.021 0.000 0.903 370 L HN 0.171 nan 8.230 nan 0.000 0.435 371 H N -2.965 116.061 119.070 -0.073 0.000 2.355 371 H HA -0.077 4.476 4.556 -0.004 0.000 0.303 371 H C 1.827 177.101 175.328 -0.091 0.000 1.061 371 H CA 1.429 57.447 56.048 -0.049 0.000 1.368 371 H CB -0.213 29.563 29.762 0.023 0.000 1.412 371 H HN 0.157 nan 8.280 nan 0.000 0.523 372 F N 1.355 121.151 119.950 -0.258 0.000 2.126 372 F HA -0.208 4.317 4.527 -0.004 0.000 0.299 372 F C 2.421 178.091 175.800 -0.216 0.000 1.096 372 F CA 1.252 59.065 58.000 -0.312 0.000 1.255 372 F CB -0.561 38.016 39.000 -0.706 0.000 0.997 372 F HN 0.147 nan 8.300 nan 0.000 0.479 373 A N -0.393 122.337 122.820 -0.149 0.000 2.070 373 A HA -0.161 4.157 4.320 -0.003 0.000 0.220 373 A C 1.887 179.330 177.584 -0.235 0.000 1.159 373 A CA 1.292 53.221 52.037 -0.180 0.000 0.656 373 A CB -0.507 18.446 19.000 -0.078 0.000 0.800 373 A HN 0.235 nan 8.150 nan 0.000 0.453 374 K N -0.011 120.249 120.400 -0.233 0.000 2.476 374 K HA 0.281 4.599 4.320 -0.003 0.000 0.196 374 K C -0.049 176.370 176.600 -0.302 0.000 1.025 374 K CA -0.107 56.043 56.287 -0.228 0.000 1.138 374 K CB -0.320 32.060 32.500 -0.199 0.000 0.860 374 K HN 0.529 nan 8.250 nan 0.000 0.515 375 I N 3.331 123.656 120.570 -0.407 0.000 2.598 375 I HA 0.000 4.168 4.170 -0.003 0.000 0.284 375 I C -1.959 173.906 176.117 -0.419 0.000 1.140 375 I CA -1.816 59.172 61.300 -0.519 0.000 1.420 375 I CB 0.286 37.930 38.000 -0.593 0.000 1.387 375 I HN -0.197 nan 8.210 nan 0.000 0.553 376 P HA -0.066 nan 4.420 nan 0.000 0.257 376 P C -0.411 176.776 177.300 -0.187 0.000 1.162 376 P CA 0.740 63.689 63.100 -0.252 0.000 0.762 376 P CB 0.257 31.833 31.700 -0.206 0.000 0.753 377 D N 0.633 120.948 120.400 -0.141 0.000 3.507 377 D HA -0.215 4.423 4.640 -0.003 0.000 0.195 377 D C 0.016 176.240 176.300 -0.126 0.000 1.323 377 D CA 0.653 54.590 54.000 -0.105 0.000 1.106 377 D CB -0.699 40.056 40.800 -0.076 0.000 0.619 377 D HN 0.522 nan 8.370 nan 0.000 0.732 378 E N 0.520 120.661 120.200 -0.099 0.000 2.272 378 E HA 0.516 4.864 4.350 -0.003 0.000 0.269 378 E C -2.734 173.795 176.600 -0.118 0.000 0.877 378 E CA -1.855 54.480 56.400 -0.110 0.000 0.755 378 E CB 1.823 31.501 29.700 -0.037 0.000 1.192 378 E HN -0.043 nan 8.360 nan 0.000 0.422 379 P HA -0.099 nan 4.420 nan 0.000 0.261 379 P C -0.891 176.370 177.300 -0.064 0.000 1.158 379 P CA 0.939 63.866 63.100 -0.289 0.000 0.758 379 P CB 0.233 31.474 31.700 -0.765 0.000 0.763 380 I N 0.818 121.381 120.570 -0.012 0.000 2.577 380 I HA 0.441 4.609 4.170 -0.003 0.000 0.305 380 I C 1.174 177.382 176.117 0.152 0.000 0.986 380 I CA -0.734 60.613 61.300 0.079 0.000 1.189 380 I CB 1.441 39.469 38.000 0.046 0.000 1.355 380 I HN 0.298 nan 8.210 nan 0.000 0.476 381 E N 2.805 123.107 120.200 0.171 0.000 2.292 381 E HA 0.855 5.203 4.350 -0.003 0.000 0.258 381 E C -0.293 176.382 176.600 0.126 0.000 1.115 381 E CA 0.113 56.623 56.400 0.183 0.000 0.929 381 E CB 1.411 nan 29.700 nan 0.000 1.161 381 E HN 0.975 nan 8.360 nan 0.000 0.453 382 S N 0.000 115.772 115.700 0.120 0.000 2.498 382 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 382 S CA 0.000 nan 58.200 nan 0.000 1.107 382 S CB 0.000 nan 63.200 nan 0.000 0.593 382 S HN 0.000 nan 8.310 nan 0.000 0.517