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 1rj7_1_K DATA FIRST_RESID 247 DATA SEQUENCE QPAVVHLQGQ GSAIQVKNDL SGGVLNDWSR ITMNPKVFKL HPRSGELEVL DATA SEQUENCE VDGTYFIYSQ VEVYYINFTD FASYEVVVDE KPFLQCTRSI ETGKTNYNTC DATA SEQUENCE YTAGVCLLKA RQKIAVKMVH ADISINMSKH TTFFGAIRLG EAPAS 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 247 Q HA 0.000 nan 4.340 nan 0.000 0.214 247 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 247 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 247 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 248 P HA 0.324 nan 4.420 nan 0.000 0.263 248 P C -1.318 176.014 177.300 0.054 0.000 1.195 248 P CA 0.388 63.498 63.100 0.016 0.000 0.762 248 P CB 0.765 32.479 31.700 0.023 0.000 0.799 249 A N 2.854 125.725 122.820 0.084 0.000 2.305 249 A HA 0.663 4.983 4.320 -0.001 0.000 0.322 249 A C -0.110 177.688 177.584 0.358 0.000 1.187 249 A CA -0.484 51.658 52.037 0.175 0.000 0.825 249 A CB 0.923 19.994 19.000 0.117 0.000 1.164 249 A HN 0.479 nan 8.150 nan 0.000 0.498 250 V N -0.070 120.031 119.914 0.313 0.000 3.040 250 V HA 0.920 5.039 4.120 -0.001 0.000 0.312 250 V C -0.677 175.395 176.094 -0.037 0.000 1.115 250 V CA -0.795 61.619 62.300 0.190 0.000 0.998 250 V CB 1.270 33.168 31.823 0.124 0.000 1.042 250 V HN 1.449 nan 8.190 nan 0.000 0.433 251 V N 1.800 121.501 119.914 -0.355 0.000 2.733 251 V HA 0.708 4.827 4.120 -0.001 0.000 0.306 251 V C -1.615 174.306 176.094 -0.288 0.000 1.084 251 V CA -0.189 61.846 62.300 -0.442 0.000 0.905 251 V CB 1.900 33.191 31.823 -0.888 0.000 1.010 251 V HN 1.344 nan 8.190 nan 0.000 0.424 252 H N 5.967 124.894 119.070 -0.239 0.000 2.800 252 H HA 0.677 5.233 4.556 -0.000 0.000 0.322 252 H C -1.289 173.939 175.328 -0.168 0.000 0.979 252 H CA -0.387 55.562 56.048 -0.165 0.000 1.277 252 H CB 1.324 31.073 29.762 -0.023 0.000 1.484 252 H HN 0.701 nan 8.280 nan 0.000 0.512 253 L N 4.504 125.360 121.223 -0.612 0.000 2.309 253 L HA 0.452 4.792 4.340 -0.001 0.000 0.282 253 L C -0.083 176.641 176.870 -0.244 0.000 1.036 253 L CA -0.657 53.937 54.840 -0.410 0.000 0.806 253 L CB 1.720 43.383 42.059 -0.661 0.000 1.220 253 L HN 0.567 nan 8.230 nan 0.000 0.429 254 Q N 0.819 120.686 119.800 0.112 0.000 2.345 254 Q HA 0.450 4.790 4.340 -0.001 0.000 0.268 254 Q C -0.002 176.255 176.000 0.429 0.000 1.054 254 Q CA -0.855 55.114 55.803 0.277 0.000 0.835 254 Q CB 2.347 31.181 28.738 0.161 0.000 1.339 254 Q HN 0.805 nan 8.270 nan 0.000 0.447 255 G N 0.668 109.675 108.800 0.345 0.000 2.414 255 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.236 255 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.236 255 G C 0.197 175.119 174.900 0.035 0.000 1.293 255 G CA 0.044 45.196 45.100 0.087 0.000 0.869 255 G HN 0.656 nan 8.290 nan 0.000 0.556 256 Q N 0.466 120.251 119.800 -0.024 0.000 2.392 256 Q HA 0.213 4.553 4.340 -0.001 0.000 0.203 256 Q C 1.779 177.759 176.000 -0.033 0.000 0.917 256 Q CA 0.632 56.425 55.803 -0.017 0.000 0.939 256 Q CB 0.511 29.236 28.738 -0.021 0.000 1.063 256 Q HN 0.991 nan 8.270 nan 0.000 0.516 257 G N 0.592 109.365 108.800 -0.046 0.000 2.421 257 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.188 257 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.188 257 G C 0.281 175.156 174.900 -0.042 0.000 1.001 257 G CA 0.078 45.155 45.100 -0.039 0.000 0.693 257 G HN 0.360 nan 8.290 nan 0.000 0.479 258 S N 0.498 116.166 115.700 -0.054 0.000 2.593 258 S HA 0.739 5.209 4.470 -0.001 0.000 0.269 258 S C 0.469 175.051 174.600 -0.031 0.000 1.334 258 S CA 0.519 58.691 58.200 -0.047 0.000 1.015 258 S CB 1.919 65.085 63.200 -0.057 0.000 0.912 258 S HN 1.842 nan 8.310 nan 0.000 0.541 259 A N 2.241 125.057 122.820 -0.006 0.000 2.328 259 A HA 0.668 4.988 4.320 -0.001 0.000 0.284 259 A C -0.181 177.420 177.584 0.027 0.000 1.160 259 A CA -0.804 51.267 52.037 0.057 0.000 0.818 259 A CB -0.197 18.853 19.000 0.083 0.000 1.087 259 A HN 0.857 nan 8.150 nan 0.000 0.504 260 I N 2.575 123.161 120.570 0.028 0.000 2.418 260 I HA 0.219 4.388 4.170 -0.001 0.000 0.287 260 I C -0.683 175.396 176.117 -0.063 0.000 1.008 260 I CA -0.668 60.607 61.300 -0.042 0.000 1.104 260 I CB 2.005 39.950 38.000 -0.091 0.000 1.264 260 I HN 0.574 nan 8.210 nan 0.000 0.438 261 Q N 5.960 125.712 119.800 -0.080 0.000 2.390 261 Q HA 0.207 4.547 4.340 -0.001 0.000 0.249 261 Q C 0.971 176.902 176.000 -0.115 0.000 0.996 261 Q CA -0.314 55.420 55.803 -0.116 0.000 0.899 261 Q CB 1.870 30.543 28.738 -0.109 0.000 1.216 261 Q HN 0.540 nan 8.270 nan 0.000 0.465 262 V N 2.853 122.685 119.914 -0.137 0.000 2.453 262 V HA -0.309 3.811 4.120 -0.001 0.000 0.252 262 V C 2.271 178.289 176.094 -0.126 0.000 1.068 262 V CA 2.153 64.373 62.300 -0.133 0.000 1.070 262 V CB -0.287 31.445 31.823 -0.152 0.000 0.664 262 V HN 0.714 nan 8.190 nan 0.000 0.461 263 K N 0.017 120.326 120.400 -0.151 0.000 2.007 263 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 263 K C 2.001 178.584 176.600 -0.029 0.000 1.047 263 K CA 1.648 57.863 56.287 -0.119 0.000 0.937 263 K CB -0.077 32.343 32.500 -0.133 0.000 0.718 263 K HN 0.490 nan 8.250 nan 0.000 0.438 264 N N 0.828 119.502 118.700 -0.043 0.000 2.251 264 N HA -0.086 4.653 4.740 -0.001 0.000 0.181 264 N C 1.111 176.604 175.510 -0.027 0.000 1.019 264 N CA 1.067 54.102 53.050 -0.026 0.000 0.862 264 N CB -0.134 38.332 38.487 -0.034 0.000 0.992 264 N HN 0.222 nan 8.380 nan 0.000 0.429 265 D N 0.524 120.898 120.400 -0.044 0.000 2.249 265 D HA 0.126 4.766 4.640 -0.001 0.000 0.205 265 D C 0.706 176.978 176.300 -0.048 0.000 0.962 265 D CA 0.339 54.310 54.000 -0.048 0.000 0.860 265 D CB 0.597 41.361 40.800 -0.061 0.000 0.955 265 D HN 0.175 nan 8.370 nan 0.000 0.505 266 L N -0.030 121.166 121.223 -0.046 0.000 2.332 266 L HA 0.362 4.701 4.340 -0.001 0.000 0.269 266 L C 0.184 177.047 176.870 -0.011 0.000 1.016 266 L CA -0.606 54.209 54.840 -0.041 0.000 0.809 266 L CB 1.878 43.903 42.059 -0.057 0.000 1.280 266 L HN -0.379 nan 8.230 nan 0.000 0.447 267 S N 0.861 116.557 115.700 -0.007 0.000 2.567 267 S HA 0.420 4.890 4.470 -0.001 0.000 0.262 267 S C 0.619 175.229 174.600 0.017 0.000 1.237 267 S CA -0.007 58.197 58.200 0.007 0.000 1.093 267 S CB 0.613 63.815 63.200 0.003 0.000 1.095 267 S HN 1.000 nan 8.310 nan 0.000 0.489 268 G N 1.645 110.467 108.800 0.037 0.000 2.225 268 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.264 268 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.264 268 G C 0.999 175.926 174.900 0.045 0.000 1.060 268 G CA 0.139 45.269 45.100 0.050 0.000 0.833 268 G HN 1.613 nan 8.290 nan 0.000 0.498 269 G N -2.730 106.090 108.800 0.032 0.000 2.189 269 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.267 269 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.267 269 G C 0.672 175.555 174.900 -0.028 0.000 0.975 269 G CA 0.724 45.823 45.100 -0.001 0.000 0.644 269 G HN 1.752 nan 8.290 nan 0.000 0.537 270 V N 2.773 122.677 119.914 -0.018 0.000 2.446 270 V HA 0.309 4.429 4.120 -0.001 0.000 0.276 270 V C 1.343 177.403 176.094 -0.057 0.000 1.030 270 V CA -0.233 62.055 62.300 -0.019 0.000 1.033 270 V CB 1.028 32.859 31.823 0.014 0.000 0.993 270 V HN 0.351 nan 8.190 nan 0.000 0.477 271 L N 6.096 127.262 121.223 -0.094 0.000 2.455 271 L HA 0.202 4.541 4.340 -0.001 0.000 0.272 271 L C 1.003 177.754 176.870 -0.198 0.000 1.174 271 L CA 0.038 54.740 54.840 -0.229 0.000 0.869 271 L CB 0.162 42.024 42.059 -0.329 0.000 1.130 271 L HN 0.911 nan 8.230 nan 0.000 0.474 272 N N -0.043 118.457 118.700 -0.332 0.000 2.082 272 N HA -0.036 4.704 4.740 -0.001 0.000 0.228 272 N C -0.021 175.326 175.510 -0.272 0.000 1.341 272 N CA -0.307 52.631 53.050 -0.187 0.000 0.873 272 N CB 0.118 38.583 38.487 -0.038 0.000 1.137 272 N HN 0.446 nan 8.380 nan 0.000 0.505 273 D N 0.821 120.927 120.400 -0.490 0.000 2.896 273 D HA 0.172 4.812 4.640 -0.001 0.000 0.240 273 D C -1.151 174.968 176.300 -0.301 0.000 1.193 273 D CA -0.180 53.634 54.000 -0.311 0.000 0.983 273 D CB -0.341 40.300 40.800 -0.266 0.000 1.074 273 D HN 0.224 nan 8.370 nan 0.000 0.496 274 W N 0.901 122.208 121.300 0.011 0.000 2.390 274 W HA 0.355 5.015 4.660 -0.001 0.000 0.312 274 W C 0.548 177.065 176.519 -0.004 0.000 1.123 274 W CA -1.141 56.210 57.345 0.010 0.000 1.202 274 W CB 1.443 30.921 29.460 0.030 0.000 1.251 274 W HN -0.067 nan 8.180 nan 0.000 0.511 275 S N 3.717 119.584 115.700 0.279 0.000 2.442 275 S HA 0.397 4.867 4.470 -0.001 0.000 0.297 275 S C -0.052 174.612 174.600 0.106 0.000 1.131 275 S CA -1.011 57.276 58.200 0.146 0.000 1.092 275 S CB 0.265 63.526 63.200 0.101 0.000 0.998 275 S HN 0.496 nan 8.310 nan 0.000 0.478 276 R N 4.875 125.410 120.500 0.059 0.000 2.220 276 R HA 0.307 4.647 4.340 -0.001 0.000 0.340 276 R C 0.873 177.187 176.300 0.024 0.000 1.076 276 R CA -0.279 55.826 56.100 0.010 0.000 0.920 276 R CB -0.281 30.014 30.300 -0.008 0.000 1.062 276 R HN 0.807 nan 8.270 nan 0.000 0.469 277 I N -0.974 119.616 120.570 0.033 0.000 3.339 277 I HA 0.190 4.360 4.170 -0.001 0.000 0.285 277 I C 0.237 176.380 176.117 0.044 0.000 1.201 277 I CA 0.259 61.592 61.300 0.056 0.000 1.434 277 I CB 0.961 39.022 38.000 0.101 0.000 1.152 277 I HN 0.465 nan 8.210 nan 0.000 0.443 278 T N 1.505 116.080 114.554 0.035 0.000 2.933 278 T HA 0.635 4.984 4.350 -0.001 0.000 0.305 278 T C -1.270 173.421 174.700 -0.014 0.000 1.092 278 T CA -0.559 61.553 62.100 0.021 0.000 1.008 278 T CB 1.502 70.390 68.868 0.033 0.000 1.102 278 T HN 0.314 nan 8.240 nan 0.000 0.469 279 M N 5.174 124.777 119.600 0.005 0.000 2.355 279 M HA 0.326 4.806 4.480 -0.001 0.000 0.232 279 M C -1.571 174.786 176.300 0.095 0.000 0.988 279 M CA -0.613 54.695 55.300 0.013 0.000 0.931 279 M CB 1.198 33.782 32.600 -0.026 0.000 2.294 279 M HN 0.549 nan 8.290 nan 0.000 0.459 280 N N 6.073 124.890 118.700 0.194 0.000 2.416 280 N HA 0.184 4.924 4.740 -0.001 0.000 0.271 280 N C -2.080 173.515 175.510 0.141 0.000 1.245 280 N CA -0.888 52.263 53.050 0.168 0.000 0.940 280 N CB 1.207 39.813 38.487 0.198 0.000 1.175 280 N HN 0.426 nan 8.380 nan 0.000 0.483 281 P HA -0.058 nan 4.420 nan 0.000 0.222 281 P C 0.606 177.916 177.300 0.016 0.000 1.147 281 P CA 1.227 64.353 63.100 0.043 0.000 0.790 281 P CB 0.383 32.097 31.700 0.024 0.000 0.780 282 K N -1.030 119.373 120.400 0.004 0.000 2.228 282 K HA 0.018 4.338 4.320 -0.001 0.000 0.202 282 K C 1.539 178.096 176.600 -0.072 0.000 1.051 282 K CA 0.919 57.190 56.287 -0.026 0.000 0.960 282 K CB -0.119 32.368 32.500 -0.022 0.000 0.743 282 K HN 0.051 nan 8.250 nan 0.000 0.458 283 V N -0.211 119.625 119.914 -0.129 0.000 3.307 283 V HA 0.159 4.278 4.120 -0.001 0.000 0.244 283 V C -0.026 175.769 176.094 -0.498 0.000 1.196 283 V CA 0.374 62.467 62.300 -0.347 0.000 1.132 283 V CB 0.136 31.637 31.823 -0.536 0.000 0.875 283 V HN -0.005 nan 8.190 nan 0.000 0.468 284 F N 0.264 120.213 119.950 -0.001 0.000 2.546 284 F HA 0.705 5.232 4.527 -0.001 0.000 0.320 284 F C -0.139 175.611 175.800 -0.084 0.000 1.076 284 F CA -1.016 56.954 58.000 -0.051 0.000 0.928 284 F CB 1.840 40.796 39.000 -0.074 0.000 1.189 284 F HN -0.258 nan 8.300 nan 0.000 0.465 285 K N 2.643 123.089 120.400 0.076 0.000 2.535 285 K HA 0.575 4.895 4.320 -0.001 0.000 0.250 285 K C -2.173 174.307 176.600 -0.200 0.000 0.948 285 K CA -0.796 55.439 56.287 -0.087 0.000 0.796 285 K CB 2.071 34.482 32.500 -0.148 0.000 1.216 285 K HN 0.653 nan 8.250 nan 0.000 0.432 286 L N 5.039 126.143 121.223 -0.198 0.000 2.272 286 L HA 0.357 4.697 4.340 -0.001 0.000 0.289 286 L C -0.868 175.874 176.870 -0.213 0.000 1.032 286 L CA -0.147 54.598 54.840 -0.158 0.000 0.810 286 L CB 0.707 42.725 42.059 -0.068 0.000 1.205 286 L HN 0.619 nan 8.230 nan 0.000 0.422 287 H N 6.585 125.692 119.070 0.061 0.000 2.846 287 H HA 0.192 4.748 4.556 -0.000 0.000 0.278 287 H C -1.903 173.479 175.328 0.090 0.000 1.117 287 H CA -1.620 54.467 56.048 0.065 0.000 1.406 287 H CB 0.861 30.659 29.762 0.059 0.000 1.445 287 H HN 0.541 nan 8.280 nan 0.000 0.469 288 P HA -0.123 nan 4.420 nan 0.000 0.215 288 P C 1.844 179.215 177.300 0.119 0.000 1.157 288 P CA 1.052 64.229 63.100 0.130 0.000 0.868 288 P CB 0.407 32.157 31.700 0.084 0.000 0.788 289 R N -0.078 120.483 120.500 0.102 0.000 2.070 289 R HA -0.104 4.236 4.340 -0.001 0.000 0.233 289 R C 2.449 178.793 176.300 0.073 0.000 1.137 289 R CA 2.230 58.371 56.100 0.069 0.000 0.945 289 R CB -0.737 29.596 30.300 0.055 0.000 0.845 289 R HN 0.270 nan 8.270 nan 0.000 0.430 290 S N -1.338 114.423 115.700 0.101 0.000 2.496 290 S HA 0.040 4.509 4.470 -0.001 0.000 0.224 290 S C 1.350 176.030 174.600 0.132 0.000 0.996 290 S CA 0.800 59.051 58.200 0.086 0.000 0.927 290 S CB 0.535 63.767 63.200 0.052 0.000 0.774 290 S HN 0.567 nan 8.310 nan 0.000 0.524 291 G N 0.713 109.637 108.800 0.208 0.000 2.153 291 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.252 291 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.252 291 G C -0.311 174.808 174.900 0.366 0.000 0.994 291 G CA 0.328 45.632 45.100 0.340 0.000 0.698 291 G HN 0.642 nan 8.290 nan 0.000 0.521 292 E N -0.676 119.697 120.200 0.290 0.000 2.227 292 E HA 0.536 4.886 4.350 -0.001 0.000 0.282 292 E C -0.222 176.549 176.600 0.285 0.000 1.015 292 E CA -0.867 55.698 56.400 0.274 0.000 0.823 292 E CB 1.581 31.389 29.700 0.180 0.000 1.081 292 E HN 0.138 nan 8.360 nan 0.000 0.396 293 L N 3.519 124.864 121.223 0.203 0.000 2.272 293 L HA 0.189 4.529 4.340 -0.001 0.000 0.284 293 L C -0.356 176.560 176.870 0.077 0.000 1.045 293 L CA -0.003 54.854 54.840 0.028 0.000 0.842 293 L CB 0.659 42.552 42.059 -0.277 0.000 1.224 293 L HN 0.487 nan 8.230 nan 0.000 0.430 294 E N 3.589 123.860 120.200 0.118 0.000 2.289 294 E HA 0.402 4.752 4.350 -0.001 0.000 0.278 294 E C -0.744 175.888 176.600 0.054 0.000 1.032 294 E CA -0.692 55.775 56.400 0.112 0.000 0.854 294 E CB 1.204 31.037 29.700 0.222 0.000 1.046 294 E HN 0.520 nan 8.360 nan 0.000 0.409 295 V N 3.111 122.999 119.914 -0.044 0.000 2.567 295 V HA 0.264 4.384 4.120 -0.001 0.000 0.289 295 V C 0.544 176.577 176.094 -0.101 0.000 1.049 295 V CA -0.356 61.846 62.300 -0.163 0.000 0.969 295 V CB 1.195 32.750 31.823 -0.447 0.000 0.995 295 V HN 0.795 nan 8.190 nan 0.000 0.471 296 L N 3.579 124.735 121.223 -0.112 0.000 2.693 296 L HA 0.425 4.765 4.340 -0.001 0.000 0.235 296 L C -0.073 176.773 176.870 -0.041 0.000 1.127 296 L CA 0.231 55.036 54.840 -0.059 0.000 0.914 296 L CB 0.819 42.843 42.059 -0.057 0.000 1.193 296 L HN 0.583 nan 8.230 nan 0.000 0.502 297 V N -1.194 118.704 119.914 -0.027 0.000 2.925 297 V HA 0.296 4.416 4.120 -0.001 0.000 0.311 297 V C -0.817 175.327 176.094 0.083 0.000 1.104 297 V CA -1.118 61.187 62.300 0.008 0.000 0.954 297 V CB 2.532 34.342 31.823 -0.022 0.000 1.022 297 V HN -0.056 nan 8.190 nan 0.000 0.427 298 D N 1.961 122.399 120.400 0.063 0.000 2.419 298 D HA 0.516 5.156 4.640 -0.001 0.000 0.236 298 D C 0.503 176.883 176.300 0.132 0.000 1.165 298 D CA 1.225 55.286 54.000 0.101 0.000 0.882 298 D CB 1.226 42.053 40.800 0.046 0.000 1.201 298 D HN 1.006 nan 8.370 nan 0.000 0.443 299 G N -0.445 108.477 108.800 0.204 0.000 2.325 299 G HA2 0.313 4.273 3.960 -0.001 0.000 0.295 299 G HA3 0.313 4.273 3.960 -0.001 0.000 0.295 299 G C -1.361 173.546 174.900 0.013 0.000 1.274 299 G CA -0.708 44.381 45.100 -0.018 0.000 0.857 299 G HN 0.344 nan 8.290 nan 0.000 0.499 300 T N 1.048 115.508 114.554 -0.157 0.000 2.733 300 T HA 0.608 4.958 4.350 -0.001 0.000 0.294 300 T C -1.381 173.233 174.700 -0.144 0.000 0.956 300 T CA 0.305 62.380 62.100 -0.042 0.000 0.987 300 T CB 0.405 69.260 68.868 -0.022 0.000 0.920 300 T HN 0.326 nan 8.240 nan 0.000 0.470 301 Y N 1.853 122.226 120.300 0.121 0.000 2.391 301 Y HA 0.538 5.088 4.550 -0.000 0.000 0.341 301 Y C -0.395 175.668 175.900 0.273 0.000 0.965 301 Y CA -1.438 56.775 58.100 0.187 0.000 1.067 301 Y CB 1.355 39.904 38.460 0.148 0.000 1.199 301 Y HN 0.618 nan 8.280 nan 0.000 0.450 302 F N 4.897 125.037 119.950 0.317 0.000 2.404 302 F HA 0.678 5.205 4.527 -0.000 0.000 0.345 302 F C -0.811 175.198 175.800 0.347 0.000 1.110 302 F CA -1.059 57.129 58.000 0.313 0.000 1.130 302 F CB 0.354 39.513 39.000 0.265 0.000 1.129 302 F HN 0.300 nan 8.300 nan 0.000 0.500 303 I N 7.167 127.559 120.570 -0.297 0.000 2.545 303 I HA 0.355 4.525 4.170 -0.001 0.000 0.292 303 I C -1.365 174.565 176.117 -0.311 0.000 1.040 303 I CA -1.028 60.184 61.300 -0.146 0.000 1.068 303 I CB 1.927 39.991 38.000 0.106 0.000 1.251 303 I HN 0.604 nan 8.210 nan 0.000 0.424 304 Y N 3.292 123.502 120.300 -0.152 0.000 2.562 304 Y HA 0.842 5.392 4.550 -0.000 0.000 0.345 304 Y C -0.842 175.076 175.900 0.029 0.000 1.045 304 Y CA -1.142 56.871 58.100 -0.146 0.000 1.028 304 Y CB 1.698 40.192 38.460 0.057 0.000 1.297 304 Y HN 0.529 nan 8.280 nan 0.000 0.463 305 S N 1.944 117.632 115.700 -0.019 0.000 2.537 305 S HA 0.581 5.051 4.470 -0.001 0.000 0.270 305 S C -1.734 172.747 174.600 -0.199 0.000 1.142 305 S CA -0.860 57.310 58.200 -0.050 0.000 0.870 305 S CB 2.163 65.291 63.200 -0.120 0.000 1.112 305 S HN 1.013 nan 8.310 nan 0.000 0.466 306 Q N 1.532 121.127 119.800 -0.342 0.000 2.285 306 Q HA 0.661 5.001 4.340 -0.001 0.000 0.269 306 Q C -2.068 173.724 176.000 -0.346 0.000 1.030 306 Q CA -0.745 54.840 55.803 -0.364 0.000 0.788 306 Q CB 2.094 30.414 28.738 -0.697 0.000 1.266 306 Q HN 0.730 nan 8.270 nan 0.000 0.438 307 V N 3.454 123.223 119.914 -0.240 0.000 2.409 307 V HA 0.316 4.435 4.120 -0.001 0.000 0.291 307 V C -0.497 175.562 176.094 -0.059 0.000 1.020 307 V CA -0.716 61.442 62.300 -0.236 0.000 0.848 307 V CB 1.614 33.143 31.823 -0.491 0.000 0.990 307 V HN 0.795 nan 8.190 nan 0.000 0.430 308 E N 3.812 124.007 120.200 -0.007 0.000 2.152 308 E HA 0.424 4.774 4.350 -0.001 0.000 0.285 308 E C -0.994 175.665 176.600 0.098 0.000 1.043 308 E CA -0.329 56.123 56.400 0.088 0.000 0.839 308 E CB 1.280 31.074 29.700 0.156 0.000 1.069 308 E HN 0.533 nan 8.360 nan 0.000 0.399 309 V N 6.188 126.145 119.914 0.073 0.000 2.481 309 V HA 0.092 4.212 4.120 -0.001 0.000 0.286 309 V C 0.060 176.179 176.094 0.041 0.000 1.042 309 V CA -0.216 62.094 62.300 0.016 0.000 0.928 309 V CB 0.869 32.662 31.823 -0.049 0.000 0.986 309 V HN 0.791 nan 8.190 nan 0.000 0.462 310 Y N 2.705 122.922 120.300 -0.138 0.000 2.448 310 Y HA 0.551 5.101 4.550 -0.000 0.000 0.257 310 Y C -0.268 175.529 175.900 -0.171 0.000 1.089 310 Y CA -0.764 57.136 58.100 -0.334 0.000 1.245 310 Y CB 0.318 38.387 38.460 -0.650 0.000 1.282 310 Y HN 0.436 nan 8.280 nan 0.000 0.529 311 Y N 1.300 121.239 120.300 -0.601 0.000 2.519 311 Y HA 0.667 5.217 4.550 -0.001 0.000 0.336 311 Y C -1.752 173.935 175.900 -0.355 0.000 1.089 311 Y CA -2.012 55.817 58.100 -0.451 0.000 1.025 311 Y CB 1.729 39.860 38.460 -0.548 0.000 1.318 311 Y HN -0.030 nan 8.280 nan 0.000 0.452 312 I N 4.905 125.207 120.570 -0.448 0.000 2.534 312 I HA 0.314 4.484 4.170 -0.001 0.000 0.288 312 I C -1.201 174.709 176.117 -0.345 0.000 1.077 312 I CA -0.891 60.243 61.300 -0.275 0.000 1.051 312 I CB 2.011 39.880 38.000 -0.220 0.000 1.234 312 I HN 0.536 nan 8.210 nan 0.000 0.425 313 N N 5.040 123.631 118.700 -0.181 0.000 2.372 313 N HA 0.475 5.215 4.740 -0.001 0.000 0.291 313 N C 0.138 175.559 175.510 -0.149 0.000 1.024 313 N CA -0.146 52.727 53.050 -0.295 0.000 0.873 313 N CB 0.884 39.097 38.487 -0.457 0.000 1.206 313 N HN 0.517 nan 8.380 nan 0.000 0.486 314 F N -0.460 119.484 119.950 -0.010 0.000 2.742 314 F HA -0.329 4.198 4.527 -0.001 0.000 0.470 314 F C 1.964 177.767 175.800 0.005 0.000 0.557 314 F CA 1.530 59.530 58.000 0.000 0.000 0.930 314 F CB -2.065 36.943 39.000 0.014 0.000 1.616 314 F HN 0.583 nan 8.300 nan 0.000 0.271 315 T N -0.962 113.694 114.554 0.170 0.000 3.045 315 T HA 0.241 4.591 4.350 -0.001 0.000 0.239 315 T C 1.202 175.976 174.700 0.123 0.000 1.008 315 T CA 2.351 64.534 62.100 0.139 0.000 1.143 315 T CB 0.017 68.968 68.868 0.138 0.000 0.894 315 T HN 0.453 nan 8.240 nan 0.000 0.451 316 D N -0.476 119.973 120.400 0.082 0.000 2.748 316 D HA -0.180 4.460 4.640 -0.001 0.000 0.189 316 D C -0.140 176.234 176.300 0.123 0.000 0.982 316 D CA 1.217 55.258 54.000 0.068 0.000 1.017 316 D CB -2.291 38.547 40.800 0.063 0.000 1.076 316 D HN 0.540 nan 8.370 nan 0.000 0.446 317 F N 1.642 121.577 119.950 -0.026 0.000 2.434 317 F HA 0.733 5.260 4.527 -0.001 0.000 0.367 317 F C -0.197 175.587 175.800 -0.026 0.000 1.093 317 F CA -0.393 57.594 58.000 -0.023 0.000 1.085 317 F CB 0.966 39.959 39.000 -0.013 0.000 1.322 317 F HN 0.323 nan 8.300 nan 0.000 0.452 318 A N 4.043 126.618 122.820 -0.408 0.000 2.331 318 A HA 0.700 5.020 4.320 -0.001 0.000 0.283 318 A C -0.257 176.881 177.584 -0.743 0.000 1.142 318 A CA -0.101 51.674 52.037 -0.438 0.000 0.812 318 A CB 0.751 19.615 19.000 -0.228 0.000 1.074 318 A HN 0.754 nan 8.150 nan 0.000 0.497 319 S N 0.754 116.105 115.700 -0.581 0.000 2.537 319 S HA 0.701 5.171 4.470 -0.001 0.000 0.271 319 S C -1.462 173.064 174.600 -0.124 0.000 1.148 319 S CA -0.493 57.405 58.200 -0.503 0.000 0.868 319 S CB 1.031 63.743 63.200 -0.813 0.000 1.115 319 S HN 1.581 nan 8.310 nan 0.000 0.461 320 Y N 0.508 120.700 120.300 -0.180 0.000 2.609 320 Y HA 0.818 5.367 4.550 -0.001 0.000 0.336 320 Y C -1.251 174.587 175.900 -0.102 0.000 1.129 320 Y CA -0.942 57.083 58.100 -0.124 0.000 1.040 320 Y CB 0.823 39.202 38.460 -0.136 0.000 1.310 320 Y HN 0.570 nan 8.280 nan 0.000 0.460 321 E N 1.491 121.748 120.200 0.095 0.000 2.212 321 E HA 0.593 4.943 4.350 -0.001 0.000 0.268 321 E C -1.460 175.195 176.600 0.092 0.000 0.902 321 E CA -1.412 54.992 56.400 0.006 0.000 0.779 321 E CB 2.937 32.647 29.700 0.016 0.000 1.172 321 E HN 0.530 nan 8.360 nan 0.000 0.409 322 V N 3.430 123.356 119.914 0.019 0.000 2.368 322 V HA 0.161 4.281 4.120 -0.001 0.000 0.266 322 V C 0.094 176.239 176.094 0.085 0.000 1.045 322 V CA -0.519 61.793 62.300 0.020 0.000 0.899 322 V CB 0.532 32.354 31.823 -0.002 0.000 1.006 322 V HN 0.457 nan 8.190 nan 0.000 0.470 323 V N 3.937 123.892 119.914 0.068 0.000 2.732 323 V HA 0.815 4.935 4.120 -0.001 0.000 0.310 323 V C -0.368 175.782 176.094 0.094 0.000 1.053 323 V CA -0.670 61.683 62.300 0.089 0.000 0.957 323 V CB 1.931 33.786 31.823 0.054 0.000 1.018 323 V HN 0.412 nan 8.190 nan 0.000 0.452 324 V N 2.956 122.915 119.914 0.075 0.000 2.443 324 V HA 0.441 4.561 4.120 -0.001 0.000 0.293 324 V C -0.425 175.676 176.094 0.012 0.000 1.021 324 V CA -0.350 61.967 62.300 0.028 0.000 0.848 324 V CB 1.011 32.814 31.823 -0.033 0.000 0.998 324 V HN 1.060 nan 8.190 nan 0.000 0.424 325 D N 4.022 124.428 120.400 0.008 0.000 2.704 325 D HA -0.216 4.423 4.640 -0.001 0.000 0.232 325 D C 0.944 177.251 176.300 0.010 0.000 1.183 325 D CA 1.471 55.473 54.000 0.003 0.000 0.647 325 D CB -0.679 40.116 40.800 -0.008 0.000 1.013 325 D HN 1.016 nan 8.370 nan 0.000 0.415 326 E N -2.599 117.613 120.200 0.021 0.000 3.799 326 E HA -0.288 4.062 4.350 -0.001 0.000 0.320 326 E C -0.032 176.585 176.600 0.029 0.000 0.760 326 E CA 1.234 57.648 56.400 0.023 0.000 1.153 326 E CB -0.650 29.058 29.700 0.014 0.000 1.589 326 E HN 0.469 nan 8.360 nan 0.000 0.448 327 K N 0.956 121.376 120.400 0.034 0.000 2.213 327 K HA 0.335 4.655 4.320 -0.001 0.000 0.270 327 K C -2.667 173.976 176.600 0.071 0.000 1.002 327 K CA -2.174 54.138 56.287 0.042 0.000 0.868 327 K CB 1.303 33.821 32.500 0.031 0.000 1.093 327 K HN -0.201 nan 8.250 nan 0.000 0.454 328 P HA -0.143 nan 4.420 nan 0.000 0.261 328 P C -0.646 176.757 177.300 0.171 0.000 1.173 328 P CA 0.346 63.501 63.100 0.091 0.000 0.760 328 P CB 0.267 32.002 31.700 0.059 0.000 0.783 329 F N 4.827 124.773 119.950 -0.008 0.000 2.532 329 F HA 0.334 4.861 4.527 -0.001 0.000 0.276 329 F C -0.308 175.481 175.800 -0.018 0.000 0.911 329 F CA 0.704 58.700 58.000 -0.006 0.000 1.196 329 F CB -0.112 38.885 39.000 -0.004 0.000 1.087 329 F HN 0.037 nan 8.300 nan 0.000 0.775 330 L N 1.637 122.698 121.223 -0.270 0.000 2.354 330 L HA 0.535 4.874 4.340 -0.001 0.000 0.269 330 L C -0.928 175.796 176.870 -0.243 0.000 1.005 330 L CA -0.749 53.850 54.840 -0.402 0.000 0.819 330 L CB 2.028 43.755 42.059 -0.554 0.000 1.311 330 L HN 0.105 nan 8.230 nan 0.000 0.423 331 Q N 1.420 121.074 119.800 -0.244 0.000 2.337 331 Q HA 0.486 4.826 4.340 -0.001 0.000 0.270 331 Q C -1.706 174.084 176.000 -0.350 0.000 1.043 331 Q CA -0.490 55.157 55.803 -0.261 0.000 0.794 331 Q CB 2.556 31.215 28.738 -0.132 0.000 1.281 331 Q HN 0.731 nan 8.270 nan 0.000 0.446 332 C N 3.625 122.575 119.300 -0.584 0.000 2.340 332 C HA 0.852 5.312 4.460 -0.001 0.000 0.323 332 C C -0.482 174.232 174.990 -0.460 0.000 1.260 332 C CA 0.003 58.673 59.018 -0.580 0.000 1.464 332 C CB 0.269 27.444 27.740 -0.943 0.000 2.156 332 C HN 0.865 nan 8.230 nan 0.000 0.476 333 T N 3.598 117.996 114.554 -0.260 0.000 2.876 333 T HA 0.711 5.060 4.350 -0.001 0.000 0.289 333 T C -0.869 173.738 174.700 -0.155 0.000 1.014 333 T CA -0.667 61.281 62.100 -0.254 0.000 0.986 333 T CB 1.557 70.366 68.868 -0.099 0.000 1.021 333 T HN 0.956 nan 8.240 nan 0.000 0.458 334 R N 1.309 121.701 120.500 -0.180 0.000 2.651 334 R HA 0.544 4.883 4.340 -0.001 0.000 0.278 334 R C -0.837 175.422 176.300 -0.069 0.000 1.010 334 R CA -0.568 55.482 56.100 -0.083 0.000 0.896 334 R CB 1.926 32.192 30.300 -0.058 0.000 1.211 334 R HN 0.896 nan 8.270 nan 0.000 0.456 335 S N 5.055 120.748 115.700 -0.011 0.000 2.592 335 S HA 0.357 4.827 4.470 -0.001 0.000 0.305 335 S C 0.119 174.711 174.600 -0.012 0.000 1.118 335 S CA -0.666 57.540 58.200 0.011 0.000 1.075 335 S CB -0.251 62.973 63.200 0.040 0.000 1.107 335 S HN 0.456 nan 8.310 nan 0.000 0.503 336 I N 2.494 123.040 120.570 -0.039 0.000 2.577 336 I HA 0.277 4.447 4.170 -0.001 0.000 0.300 336 I C 0.637 176.711 176.117 -0.071 0.000 0.990 336 I CA -0.728 60.538 61.300 -0.057 0.000 1.283 336 I CB 0.875 38.825 38.000 -0.083 0.000 1.411 336 I HN 0.484 nan 8.210 nan 0.000 0.515 337 E N 3.316 123.471 120.200 -0.075 0.000 2.414 337 E HA 0.048 4.398 4.350 -0.001 0.000 0.263 337 E C -0.108 176.396 176.600 -0.162 0.000 1.000 337 E CA 0.049 56.396 56.400 -0.088 0.000 0.914 337 E CB 0.556 30.213 29.700 -0.072 0.000 0.948 337 E HN 0.618 nan 8.360 nan 0.000 0.444 338 T N -1.431 113.034 114.554 -0.149 0.000 2.913 338 T HA 0.470 4.820 4.350 -0.001 0.000 0.287 338 T C 1.043 175.576 174.700 -0.279 0.000 1.008 338 T CA -0.128 61.836 62.100 -0.226 0.000 1.067 338 T CB 1.411 70.220 68.868 -0.097 0.000 0.996 338 T HN 0.615 nan 8.240 nan 0.000 0.513 339 G N 1.590 110.093 108.800 -0.495 0.000 2.160 339 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.251 339 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.251 339 G C -0.173 174.566 174.900 -0.267 0.000 1.008 339 G CA 0.465 45.359 45.100 -0.342 0.000 0.724 339 G HN 1.149 nan 8.290 nan 0.000 0.514 340 K N -0.881 119.236 120.400 -0.471 0.000 2.523 340 K HA 0.599 4.918 4.320 -0.001 0.000 0.257 340 K C -0.657 175.870 176.600 -0.121 0.000 0.932 340 K CA -0.968 55.230 56.287 -0.148 0.000 0.812 340 K CB 1.230 33.679 32.500 -0.084 0.000 1.326 340 K HN -0.021 nan 8.250 nan 0.000 0.433 341 T N 2.240 116.857 114.554 0.105 0.000 2.853 341 T HA 0.137 4.486 4.350 -0.001 0.000 0.298 341 T C -0.567 174.115 174.700 -0.029 0.000 0.978 341 T CA 0.215 62.373 62.100 0.097 0.000 1.152 341 T CB -0.268 68.686 68.868 0.143 0.000 0.914 341 T HN 0.493 nan 8.240 nan 0.000 0.539 342 N N 2.438 121.050 118.700 -0.147 0.000 2.812 342 N HA 0.189 4.928 4.740 -0.001 0.000 0.262 342 N C -1.836 173.602 175.510 -0.120 0.000 1.241 342 N CA -0.461 52.538 53.050 -0.085 0.000 0.854 342 N CB 0.623 39.060 38.487 -0.084 0.000 1.506 342 N HN 0.452 nan 8.380 nan 0.000 0.576 343 Y N 1.362 121.716 120.300 0.090 0.000 2.336 343 Y HA 0.423 4.973 4.550 -0.000 0.000 0.335 343 Y C 0.521 176.463 175.900 0.069 0.000 1.046 343 Y CA -0.043 58.114 58.100 0.095 0.000 1.198 343 Y CB 0.809 39.313 38.460 0.074 0.000 1.182 343 Y HN 0.252 nan 8.280 nan 0.000 0.502 344 N N 1.832 120.650 118.700 0.196 0.000 2.549 344 N HA 0.112 4.852 4.740 -0.001 0.000 0.290 344 N C -1.225 174.360 175.510 0.124 0.000 1.122 344 N CA -0.495 52.631 53.050 0.128 0.000 0.885 344 N CB 1.884 40.411 38.487 0.067 0.000 1.455 344 N HN 0.599 nan 8.380 nan 0.000 0.521 345 T N -0.965 113.665 114.554 0.128 0.000 2.884 345 T HA 0.389 4.739 4.350 -0.001 0.000 0.298 345 T C 0.254 175.028 174.700 0.124 0.000 0.998 345 T CA -0.320 61.851 62.100 0.118 0.000 1.124 345 T CB 0.198 69.144 68.868 0.129 0.000 0.931 345 T HN 0.415 nan 8.240 nan 0.000 0.531 346 C N 4.449 123.832 119.300 0.138 0.000 2.437 346 C HA 0.435 4.895 4.460 -0.001 0.000 0.307 346 C C -0.587 174.550 174.990 0.245 0.000 1.093 346 C CA -1.222 57.903 59.018 0.178 0.000 1.463 346 C CB -1.648 26.208 27.740 0.194 0.000 1.926 346 C HN 0.956 nan 8.230 nan 0.000 0.420 347 Y N 2.132 122.490 120.300 0.096 0.000 2.330 347 Y HA 0.663 5.213 4.550 -0.000 0.000 0.336 347 Y C 0.382 176.332 175.900 0.083 0.000 1.036 347 Y CA 0.484 58.650 58.100 0.109 0.000 1.125 347 Y CB 1.180 39.707 38.460 0.112 0.000 1.194 347 Y HN 0.617 nan 8.280 nan 0.000 0.469 348 T N 4.041 118.347 114.554 -0.413 0.000 2.864 348 T HA 0.891 5.241 4.350 -0.001 0.000 0.299 348 T C -1.829 172.568 174.700 -0.505 0.000 1.166 348 T CA -0.137 61.762 62.100 -0.335 0.000 1.007 348 T CB 1.101 69.814 68.868 -0.258 0.000 1.219 348 T HN 1.046 nan 8.240 nan 0.000 0.506 349 A N 0.644 123.307 122.820 -0.261 0.000 2.599 349 A HA 0.883 5.203 4.320 -0.001 0.000 0.294 349 A C -0.408 177.039 177.584 -0.229 0.000 1.055 349 A CA -0.096 51.781 52.037 -0.267 0.000 0.683 349 A CB 1.172 20.129 19.000 -0.070 0.000 1.278 349 A HN 1.524 nan 8.150 nan 0.000 0.412 350 G N -1.008 107.574 108.800 -0.363 0.000 2.576 350 G HA2 0.659 4.619 3.960 -0.001 0.000 0.290 350 G HA3 0.659 4.619 3.960 -0.001 0.000 0.290 350 G C -1.780 173.246 174.900 0.210 0.000 1.442 350 G CA 0.076 45.155 45.100 -0.034 0.000 0.792 350 G HN 1.722 nan 8.290 nan 0.000 0.491 351 V N -0.375 119.825 119.914 0.477 0.000 2.612 351 V HA 0.780 4.900 4.120 -0.001 0.000 0.301 351 V C 0.245 176.565 176.094 0.377 0.000 1.046 351 V CA 0.193 62.779 62.300 0.477 0.000 0.946 351 V CB 0.914 33.005 31.823 0.446 0.000 1.003 351 V HN 1.695 nan 8.190 nan 0.000 0.459 352 C N 4.890 124.312 119.300 0.203 0.000 3.321 352 C HA 0.640 5.099 4.460 -0.001 0.000 0.329 352 C C -1.189 173.838 174.990 0.061 0.000 1.394 352 C CA -1.244 57.769 59.018 -0.009 0.000 1.291 352 C CB 0.742 28.188 27.740 -0.489 0.000 1.606 352 C HN 0.822 nan 8.230 nan 0.000 0.463 353 L N 1.870 123.098 121.223 0.009 0.000 2.272 353 L HA 0.703 5.043 4.340 -0.001 0.000 0.289 353 L C -0.497 176.394 176.870 0.034 0.000 1.032 353 L CA -0.325 54.551 54.840 0.060 0.000 0.810 353 L CB 1.079 43.158 42.059 0.034 0.000 1.205 353 L HN 0.606 nan 8.230 nan 0.000 0.422 354 L N 3.531 124.831 121.223 0.129 0.000 2.341 354 L HA 0.601 4.940 4.340 -0.001 0.000 0.267 354 L C -0.285 176.627 176.870 0.070 0.000 1.009 354 L CA -1.014 53.846 54.840 0.034 0.000 0.819 354 L CB 2.140 44.121 42.059 -0.130 0.000 1.323 354 L HN 0.462 nan 8.230 nan 0.000 0.425 355 K N 1.218 121.623 120.400 0.008 0.000 2.118 355 K HA 0.608 4.928 4.320 -0.001 0.000 0.254 355 K C -0.343 176.254 176.600 -0.005 0.000 0.961 355 K CA -0.676 55.620 56.287 0.015 0.000 0.876 355 K CB 1.929 34.430 32.500 0.001 0.000 1.077 355 K HN 0.681 nan 8.250 nan 0.000 0.440 356 A N 2.275 125.098 122.820 0.006 0.000 2.587 356 A HA -0.022 4.298 4.320 -0.001 0.000 0.235 356 A C 0.524 178.100 177.584 -0.014 0.000 1.044 356 A CA 0.523 52.556 52.037 -0.008 0.000 0.754 356 A CB -0.095 18.904 19.000 -0.001 0.000 0.968 356 A HN 0.811 nan 8.150 nan 0.000 0.509 357 R N -0.616 119.874 120.500 -0.017 0.000 3.489 357 R HA -0.131 4.209 4.340 -0.001 0.000 0.489 357 R C -0.098 176.198 176.300 -0.007 0.000 0.770 357 R CA 1.573 57.672 56.100 -0.001 0.000 1.404 357 R CB -2.108 28.194 30.300 0.003 0.000 2.091 357 R HN 0.959 nan 8.270 nan 0.000 0.456 358 Q N 1.644 121.424 119.800 -0.033 0.000 2.352 358 Q HA 0.286 4.626 4.340 -0.001 0.000 0.260 358 Q C -0.183 175.801 176.000 -0.027 0.000 0.976 358 Q CA 0.495 56.274 55.803 -0.039 0.000 0.881 358 Q CB 0.782 29.479 28.738 -0.068 0.000 1.235 358 Q HN 0.027 nan 8.270 nan 0.000 0.419 359 K N 2.481 122.880 120.400 -0.002 0.000 2.323 359 K HA 0.480 4.800 4.320 -0.001 0.000 0.259 359 K C -0.810 175.823 176.600 0.055 0.000 0.947 359 K CA -0.376 55.935 56.287 0.040 0.000 0.819 359 K CB 1.292 33.816 32.500 0.040 0.000 1.109 359 K HN 0.440 nan 8.250 nan 0.000 0.429 360 I N 2.011 122.642 120.570 0.102 0.000 2.437 360 I HA 0.626 4.796 4.170 -0.001 0.000 0.298 360 I C -0.218 176.059 176.117 0.268 0.000 0.984 360 I CA -0.647 60.760 61.300 0.177 0.000 1.214 360 I CB 1.891 40.029 38.000 0.230 0.000 1.365 360 I HN 0.617 nan 8.210 nan 0.000 0.469 361 A N 4.418 127.320 122.820 0.137 0.000 2.606 361 A HA 0.780 5.099 4.320 -0.001 0.000 0.293 361 A C -1.331 176.096 177.584 -0.261 0.000 1.082 361 A CA -0.569 51.463 52.037 -0.008 0.000 0.685 361 A CB 1.701 20.739 19.000 0.063 0.000 1.284 361 A HN 0.364 nan 8.150 nan 0.000 0.408 362 V N 1.738 121.414 119.914 -0.397 0.000 2.350 362 V HA 0.481 4.601 4.120 -0.001 0.000 0.276 362 V C 0.125 176.143 176.094 -0.127 0.000 1.028 362 V CA -0.312 61.789 62.300 -0.331 0.000 0.860 362 V CB 1.024 32.557 31.823 -0.483 0.000 0.990 362 V HN 0.793 nan 8.190 nan 0.000 0.453 363 K N 5.845 126.226 120.400 -0.033 0.000 2.450 363 K HA 0.529 4.848 4.320 -0.001 0.000 0.257 363 K C -0.517 176.113 176.600 0.051 0.000 0.953 363 K CA -0.789 55.501 56.287 0.004 0.000 0.844 363 K CB 1.072 33.587 32.500 0.024 0.000 1.103 363 K HN 0.498 nan 8.250 nan 0.000 0.429 364 M N 3.188 122.796 119.600 0.013 0.000 2.238 364 M HA 0.119 4.599 4.480 -0.001 0.000 0.347 364 M C 0.013 176.342 176.300 0.049 0.000 1.173 364 M CA -0.438 54.880 55.300 0.030 0.000 1.147 364 M CB 0.690 33.267 32.600 -0.038 0.000 1.547 364 M HN 0.261 nan 8.290 nan 0.000 0.455 365 V N 2.855 122.804 119.914 0.058 0.000 2.614 365 V HA 0.016 4.136 4.120 -0.001 0.000 0.291 365 V C 0.896 177.053 176.094 0.105 0.000 1.049 365 V CA -0.495 61.867 62.300 0.104 0.000 1.038 365 V CB 0.305 32.221 31.823 0.154 0.000 0.980 365 V HN 0.665 nan 8.190 nan 0.000 0.481 366 H N 4.061 123.162 119.070 0.051 0.000 3.091 366 H HA 0.426 4.982 4.556 -0.000 0.000 0.289 366 H C -0.041 175.320 175.328 0.055 0.000 0.995 366 H CA 0.756 56.826 56.048 0.037 0.000 1.461 366 H CB 0.440 30.221 29.762 0.032 0.000 1.510 366 H HN 0.866 nan 8.280 nan 0.000 0.546 367 A N 4.534 127.192 122.820 -0.270 0.000 2.597 367 A HA 0.092 4.412 4.320 -0.001 0.000 0.292 367 A C -0.871 176.583 177.584 -0.216 0.000 1.057 367 A CA -0.815 51.137 52.037 -0.142 0.000 0.674 367 A CB 1.013 20.014 19.000 0.001 0.000 1.278 367 A HN 0.634 nan 8.150 nan 0.000 0.416 368 D N 1.408 121.729 120.400 -0.132 0.000 2.541 368 D HA 0.400 5.040 4.640 -0.001 0.000 0.231 368 D C -0.420 175.799 176.300 -0.134 0.000 1.163 368 D CA 0.814 54.730 54.000 -0.141 0.000 1.077 368 D CB -0.670 40.058 40.800 -0.120 0.000 1.110 368 D HN 0.389 nan 8.370 nan 0.000 0.499 369 I N 0.921 121.396 120.570 -0.159 0.000 2.689 369 I HA 0.247 4.417 4.170 -0.001 0.000 0.299 369 I C -0.033 175.955 176.117 -0.216 0.000 1.059 369 I CA -0.809 60.391 61.300 -0.166 0.000 1.055 369 I CB 2.185 40.091 38.000 -0.155 0.000 1.243 369 I HN -0.063 nan 8.210 nan 0.000 0.425 370 S N 5.722 121.231 115.700 -0.319 0.000 2.454 370 S HA 0.659 5.129 4.470 -0.001 0.000 0.306 370 S C -0.494 173.853 174.600 -0.421 0.000 1.100 370 S CA -0.509 57.397 58.200 -0.490 0.000 1.087 370 S CB 1.477 64.088 63.200 -0.982 0.000 1.019 370 S HN 0.315 nan 8.310 nan 0.000 0.480 371 I N 2.854 123.353 120.570 -0.118 0.000 2.474 371 I HA 0.351 4.521 4.170 -0.001 0.000 0.294 371 I C -0.426 175.848 176.117 0.261 0.000 1.005 371 I CA -0.750 60.579 61.300 0.049 0.000 1.113 371 I CB 1.815 39.778 38.000 -0.062 0.000 1.289 371 I HN 0.458 nan 8.210 nan 0.000 0.436 372 N N 7.055 125.933 118.700 0.296 0.000 2.462 372 N HA 0.265 5.005 4.740 -0.001 0.000 0.242 372 N C -0.428 175.121 175.510 0.064 0.000 1.010 372 N CA -0.305 52.850 53.050 0.175 0.000 0.939 372 N CB 0.721 39.318 38.487 0.184 0.000 1.127 372 N HN 0.435 nan 8.380 nan 0.000 0.509 373 M N 1.966 121.563 119.600 -0.004 0.000 3.709 373 M HA 0.067 4.546 4.480 -0.001 0.000 0.202 373 M C 0.598 176.881 176.300 -0.029 0.000 1.360 373 M CA -0.050 55.209 55.300 -0.068 0.000 1.600 373 M CB -1.401 31.104 32.600 -0.159 0.000 1.061 373 M HN 0.498 nan 8.290 nan 0.000 0.575 374 S N 0.502 116.211 115.700 0.016 0.000 2.624 374 S HA 0.203 4.673 4.470 -0.001 0.000 0.263 374 S C 1.305 175.912 174.600 0.013 0.000 1.287 374 S CA -0.176 58.030 58.200 0.010 0.000 0.990 374 S CB 1.559 64.776 63.200 0.030 0.000 0.950 374 S HN 0.565 nan 8.310 nan 0.000 0.561 375 K N 0.289 120.629 120.400 -0.099 0.000 2.057 375 K HA -0.086 4.234 4.320 -0.001 0.000 0.207 375 K C 1.438 177.919 176.600 -0.198 0.000 1.049 375 K CA 1.589 57.727 56.287 -0.247 0.000 0.931 375 K CB -0.255 31.914 32.500 -0.551 0.000 0.714 375 K HN 0.643 nan 8.250 nan 0.000 0.440 376 H N -1.458 117.751 119.070 0.231 0.000 2.750 376 H HA 0.095 4.650 4.556 -0.000 0.000 0.263 376 H C 1.893 177.480 175.328 0.432 0.000 0.964 376 H CA 1.249 57.475 56.048 0.297 0.000 1.205 376 H CB 0.565 30.428 29.762 0.168 0.000 1.454 376 H HN 0.285 nan 8.280 nan 0.000 0.503 377 T N -1.566 113.217 114.554 0.382 0.000 3.031 377 T HA 0.058 4.408 4.350 -0.001 0.000 0.254 377 T C 0.999 175.789 174.700 0.151 0.000 1.060 377 T CA 0.283 62.549 62.100 0.277 0.000 1.135 377 T CB -0.057 68.917 68.868 0.176 0.000 0.896 377 T HN -0.042 nan 8.240 nan 0.000 0.472 378 T N 3.280 117.937 114.554 0.172 0.000 2.770 378 T HA 0.662 5.011 4.350 -0.001 0.000 0.283 378 T C -1.151 173.741 174.700 0.320 0.000 0.988 378 T CA -0.718 61.426 62.100 0.074 0.000 0.957 378 T CB 0.655 69.542 68.868 0.032 0.000 0.930 378 T HN 0.468 nan 8.240 nan 0.000 0.443 379 F N 1.299 121.453 119.950 0.341 0.000 2.779 379 F HA 0.877 5.404 4.527 -0.000 0.000 0.316 379 F C -2.194 173.636 175.800 0.050 0.000 1.164 379 F CA -2.059 56.086 58.000 0.241 0.000 0.924 379 F CB 1.323 40.382 39.000 0.098 0.000 1.348 379 F HN 0.413 nan 8.300 nan 0.000 0.467 380 F N 0.812 120.566 119.950 -0.327 0.000 2.623 380 F HA 0.798 5.325 4.527 -0.001 0.000 0.323 380 F C -0.801 174.524 175.800 -0.792 0.000 1.158 380 F CA -0.947 56.648 58.000 -0.675 0.000 1.030 380 F CB 1.651 39.883 39.000 -1.280 0.000 1.280 380 F HN 1.071 nan 8.300 nan 0.000 0.474 381 G N 2.320 110.500 108.800 -1.034 0.000 2.682 381 G HA2 0.943 4.903 3.960 -0.001 0.000 0.290 381 G HA3 0.943 4.903 3.960 -0.001 0.000 0.290 381 G C -2.303 171.957 174.900 -1.067 0.000 1.425 381 G CA -0.393 43.966 45.100 -1.235 0.000 0.807 381 G HN 1.382 nan 8.290 nan 0.000 0.482 382 A N -0.631 121.828 122.820 -0.602 0.000 2.589 382 A HA 0.755 5.075 4.320 -0.001 0.000 0.296 382 A C -1.551 176.091 177.584 0.097 0.000 1.062 382 A CA -0.512 51.416 52.037 -0.182 0.000 0.686 382 A CB 1.144 20.009 19.000 -0.226 0.000 1.282 382 A HN 0.837 nan 8.150 nan 0.000 0.404 383 I N 1.301 122.109 120.570 0.397 0.000 2.418 383 I HA 0.426 4.595 4.170 -0.001 0.000 0.287 383 I C 0.354 176.703 176.117 0.386 0.000 1.008 383 I CA -0.464 61.075 61.300 0.398 0.000 1.104 383 I CB 1.904 40.125 38.000 0.369 0.000 1.264 383 I HN 0.749 nan 8.210 nan 0.000 0.438 384 R N 6.120 126.792 120.500 0.286 0.000 2.272 384 R HA 0.281 4.620 4.340 -0.001 0.000 0.334 384 R C 0.475 176.700 176.300 -0.125 0.000 1.117 384 R CA -0.157 55.793 56.100 -0.250 0.000 0.966 384 R CB 0.461 30.506 30.300 -0.425 0.000 1.049 384 R HN 0.764 nan 8.270 nan 0.000 0.477 385 L N 3.083 124.239 121.223 -0.112 0.000 2.156 385 L HA 0.153 4.493 4.340 -0.001 0.000 0.208 385 L C 1.282 178.107 176.870 -0.074 0.000 1.095 385 L CA 1.072 55.886 54.840 -0.042 0.000 0.770 385 L CB -0.130 41.931 42.059 0.004 0.000 0.914 385 L HN 0.925 nan 8.230 nan 0.000 0.439 386 G N -1.582 107.137 108.800 -0.134 0.000 2.333 386 G HA2 0.076 4.036 3.960 -0.001 0.000 0.288 386 G HA3 0.076 4.036 3.960 -0.001 0.000 0.288 386 G C -1.430 173.392 174.900 -0.130 0.000 1.286 386 G CA -0.829 44.206 45.100 -0.108 0.000 0.865 386 G HN -0.189 nan 8.290 nan 0.000 0.506 387 E N -0.078 120.074 120.200 -0.079 0.000 2.409 387 E HA 0.486 4.836 4.350 -0.001 0.000 0.257 387 E C 0.811 177.387 176.600 -0.041 0.000 1.150 387 E CA 0.331 56.695 56.400 -0.060 0.000 0.942 387 E CB 1.212 30.891 29.700 -0.035 0.000 0.979 387 E HN 0.863 nan 8.360 nan 0.000 0.447 388 A N 2.575 125.383 122.820 -0.019 0.000 2.351 388 A HA 0.366 4.686 4.320 -0.001 0.000 0.257 388 A C -2.004 175.582 177.584 0.004 0.000 1.087 388 A CA -1.115 50.924 52.037 0.004 0.000 0.798 388 A CB -0.517 18.496 19.000 0.022 0.000 1.033 388 A HN 0.301 nan 8.150 nan 0.000 0.488 389 P HA 0.354 nan 4.420 nan 0.000 0.268 389 P C -0.124 177.180 177.300 0.007 0.000 1.204 389 P CA 0.206 63.311 63.100 0.009 0.000 0.768 389 P CB 0.638 32.347 31.700 0.014 0.000 0.842 390 A N 2.886 125.708 122.820 0.005 0.000 2.272 390 A HA 0.537 4.856 4.320 -0.001 0.000 0.275 390 A C 0.531 178.118 177.584 0.006 0.000 1.096 390 A CA -0.218 51.821 52.037 0.004 0.000 0.822 390 A CB 0.100 19.101 19.000 0.002 0.000 1.088 390 A HN 0.520 nan 8.150 nan 0.000 0.495 391 S N 0.000 115.703 115.700 0.005 0.000 2.498 391 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 391 S CA 0.000 58.203 58.200 0.006 0.000 1.107 391 S CB 0.000 63.203 63.200 0.006 0.000 0.593 391 S HN 0.000 nan 8.310 nan 0.000 0.517