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 2gj8_1_D DATA FIRST_RESID 213 DATA SEQUENCE GSHGXKVVIA GRPNAGKSSL LNALAGREAA IVTDIAGTTR DVLREHIHID DATA SEQUENCE GXPLHIIDTA GLREASDEVE RIGIERAWQE IEQADRVLFX VDGTTTDAVD DATA SEQUENCE PAEIWPEFIA RLPAKLPITV VRNKADITGE TLGXSEVNGH ALIRLSARTG DATA SEQUENCE EGVDVLRNHL KQSXGFDTNX EG 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 213 G HA2 0.000 nan 3.960 nan 0.000 0.244 213 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 213 G C 0.000 174.897 174.900 -0.005 0.000 0.946 213 G CA 0.000 45.100 45.100 0.001 0.000 0.502 214 S N 0.308 116.001 115.700 -0.013 0.000 2.372 214 S HA -0.139 4.331 4.470 0.000 0.000 0.227 214 S C 1.751 176.331 174.600 -0.033 0.000 1.044 214 S CA 2.102 60.284 58.200 -0.030 0.000 1.050 214 S CB -0.913 62.258 63.200 -0.049 0.000 0.901 214 S HN 1.617 nan 8.310 nan 0.000 0.447 215 H N 0.889 119.942 119.070 -0.029 0.000 3.167 215 H HA 0.429 4.985 4.556 0.000 0.000 0.306 215 H C 1.150 176.469 175.328 -0.014 0.000 0.965 215 H CA 0.580 56.611 56.048 -0.029 0.000 1.408 215 H CB -0.922 28.833 29.762 -0.012 0.000 1.406 215 H HN 0.920 nan 8.280 nan 0.000 0.576 219 V N 3.399 123.299 119.914 -0.022 0.000 2.347 219 V HA 0.363 4.483 4.120 0.000 0.000 0.280 219 V C -0.169 175.878 176.094 -0.078 0.000 1.021 219 V CA -0.819 61.448 62.300 -0.054 0.000 0.847 219 V CB 1.575 33.369 31.823 -0.048 0.000 0.990 219 V HN 0.435 nan 8.190 nan 0.000 0.444 220 V N 6.680 126.521 119.914 -0.122 0.000 2.398 220 V HA 0.478 4.598 4.120 0.000 0.000 0.286 220 V C 0.004 175.962 176.094 -0.226 0.000 1.026 220 V CA -0.451 61.745 62.300 -0.173 0.000 0.868 220 V CB 1.772 33.469 31.823 -0.211 0.000 0.982 220 V HN 0.672 nan 8.190 nan 0.000 0.443 221 I N 4.542 124.983 120.570 -0.215 0.000 2.325 221 I HA 0.734 4.904 4.170 0.000 0.000 0.291 221 I C 0.383 176.289 176.117 -0.351 0.000 1.019 221 I CA 0.018 61.178 61.300 -0.234 0.000 1.302 221 I CB 1.257 39.172 38.000 -0.142 0.000 1.401 221 I HN 0.703 nan 8.210 nan 0.000 0.485 222 A N 4.535 127.045 122.820 -0.517 0.000 2.515 222 A HA 1.027 5.347 4.320 0.000 0.000 0.296 222 A C -0.278 176.920 177.584 -0.644 0.000 1.094 222 A CA -0.262 51.321 52.037 -0.756 0.000 0.718 222 A CB 2.010 20.250 19.000 -1.266 0.000 1.307 222 A HN 0.961 nan 8.150 nan 0.000 0.408 223 G N -0.122 108.398 108.800 -0.467 0.000 2.356 223 G HA2 0.409 4.369 3.960 0.000 0.000 0.300 223 G HA3 0.409 4.369 3.960 0.000 0.000 0.300 223 G C -1.113 173.793 174.900 0.010 0.000 1.331 223 G CA -1.055 44.029 45.100 -0.027 0.000 0.905 223 G HN 0.805 nan 8.290 nan 0.000 0.587 224 R N 0.304 120.963 120.500 0.265 0.000 2.738 224 R HA 0.332 4.672 4.340 0.000 0.000 0.268 224 R C -2.210 174.165 176.300 0.124 0.000 1.062 224 R CA -0.902 55.342 56.100 0.240 0.000 1.158 224 R CB 0.083 30.591 30.300 0.346 0.000 1.046 224 R HN 0.256 nan 8.270 nan 0.000 0.493 225 P HA -0.080 nan 4.420 nan 0.000 0.266 225 P C -0.422 176.921 177.300 0.070 0.000 1.193 225 P CA 0.381 63.519 63.100 0.062 0.000 0.770 225 P CB 0.371 32.110 31.700 0.064 0.000 0.836 226 N N 0.243 118.972 118.700 0.047 0.000 2.863 226 N HA -0.234 4.506 4.740 0.000 0.000 0.245 226 N C 0.990 176.534 175.510 0.057 0.000 1.001 226 N CA 1.310 54.388 53.050 0.046 0.000 0.901 226 N CB -1.661 36.853 38.487 0.046 0.000 1.124 226 N HN 0.510 nan 8.380 nan 0.000 0.582 227 A N 0.027 122.893 122.820 0.075 0.000 2.019 227 A HA 0.333 4.653 4.320 0.000 0.000 0.219 227 A C 1.804 179.426 177.584 0.065 0.000 1.164 227 A CA 2.248 54.341 52.037 0.094 0.000 0.644 227 A CB -0.340 18.747 19.000 0.145 0.000 0.805 227 A HN 1.382 nan 8.150 nan 0.000 0.449 228 G N -1.451 107.373 108.800 0.041 0.000 2.145 228 G HA2 -0.172 3.788 3.960 0.000 0.000 0.145 228 G HA3 -0.172 3.788 3.960 0.000 0.000 0.145 228 G C 0.675 175.583 174.900 0.012 0.000 1.017 228 G CA 0.485 45.601 45.100 0.026 0.000 0.682 228 G HN 0.461 nan 8.290 nan 0.000 0.504 229 K N 0.506 120.906 120.400 0.001 0.000 2.026 229 K HA -0.040 4.280 4.320 0.000 0.000 0.208 229 K C 2.568 179.151 176.600 -0.028 0.000 1.048 229 K CA 1.734 58.006 56.287 -0.026 0.000 0.929 229 K CB -0.247 32.217 32.500 -0.060 0.000 0.713 229 K HN 0.296 nan 8.250 nan 0.000 0.439 230 S N 0.974 116.659 115.700 -0.024 0.000 2.399 230 S HA -0.092 4.378 4.470 0.000 0.000 0.231 230 S C 2.097 176.691 174.600 -0.011 0.000 1.022 230 S CA 1.207 59.395 58.200 -0.020 0.000 0.983 230 S CB -0.132 63.057 63.200 -0.018 0.000 0.803 230 S HN 0.210 nan 8.310 nan 0.000 0.480 231 S N 1.662 117.359 115.700 -0.005 0.000 2.368 231 S HA -0.038 4.432 4.470 0.000 0.000 0.225 231 S C 1.790 176.390 174.600 -0.001 0.000 1.030 231 S CA 0.888 59.087 58.200 -0.000 0.000 0.999 231 S CB -0.395 62.808 63.200 0.005 0.000 0.844 231 S HN 0.329 nan 8.310 nan 0.000 0.459 232 L N 1.493 122.714 121.223 -0.003 0.000 2.056 232 L HA 0.056 4.396 4.340 0.000 0.000 0.207 232 L C 2.071 178.935 176.870 -0.009 0.000 1.078 232 L CA 1.298 56.136 54.840 -0.003 0.000 0.749 232 L CB -0.749 41.309 42.059 -0.002 0.000 0.901 232 L HN 0.266 nan 8.230 nan 0.000 0.433 233 L N 0.057 121.270 121.223 -0.016 0.000 2.013 233 L HA -0.273 4.067 4.340 0.000 0.000 0.212 233 L C 2.223 179.087 176.870 -0.010 0.000 1.073 233 L CA 1.974 56.804 54.840 -0.017 0.000 0.753 233 L CB -0.924 41.122 42.059 -0.022 0.000 0.890 233 L HN 0.379 nan 8.230 nan 0.000 0.432 234 N N 0.125 118.820 118.700 -0.008 0.000 2.120 234 N HA -0.149 4.591 4.740 0.000 0.000 0.188 234 N C 1.846 177.354 175.510 -0.004 0.000 1.024 234 N CA 1.574 54.621 53.050 -0.005 0.000 0.852 234 N CB -0.667 37.818 38.487 -0.004 0.000 1.003 234 N HN 0.556 nan 8.380 nan 0.000 0.424 235 A N 1.022 123.840 122.820 -0.003 0.000 1.883 235 A HA -0.101 4.219 4.320 0.000 0.000 0.217 235 A C 2.076 179.658 177.584 -0.003 0.000 1.186 235 A CA 1.100 53.136 52.037 -0.002 0.000 0.624 235 A CB -0.603 18.398 19.000 0.001 0.000 0.822 235 A HN 0.129 nan 8.150 nan 0.000 0.444 236 L N -0.834 120.386 121.223 -0.006 0.000 2.093 236 L HA -0.008 4.332 4.340 0.000 0.000 0.208 236 L C 2.786 179.649 176.870 -0.011 0.000 1.085 236 L CA 1.834 56.669 54.840 -0.009 0.000 0.755 236 L CB -1.221 40.831 42.059 -0.012 0.000 0.904 236 L HN 0.424 nan 8.230 nan 0.000 0.435 237 A N -1.397 121.418 122.820 -0.009 0.000 2.132 237 A HA 0.340 4.660 4.320 0.000 0.000 0.213 237 A C 1.674 179.254 177.584 -0.006 0.000 1.154 237 A CA 0.752 52.785 52.037 -0.007 0.000 0.753 237 A CB -0.527 18.472 19.000 -0.002 0.000 0.826 237 A HN 0.510 nan 8.150 nan 0.000 0.469 238 G N -0.810 107.986 108.800 -0.006 0.000 2.221 238 G HA2 -0.238 3.722 3.960 0.000 0.000 0.265 238 G HA3 -0.238 3.722 3.960 0.000 0.000 0.265 238 G C 0.107 175.005 174.900 -0.004 0.000 1.041 238 G CA 0.674 45.770 45.100 -0.005 0.000 0.807 238 G HN 0.926 nan 8.290 nan 0.000 0.502 239 R N -0.901 119.597 120.500 -0.003 0.000 2.664 239 R HA 0.366 4.706 4.340 0.000 0.000 0.266 239 R C -1.315 174.984 176.300 -0.002 0.000 1.046 239 R CA -0.814 55.285 56.100 -0.002 0.000 0.885 239 R CB 0.601 30.900 30.300 -0.001 0.000 1.254 239 R HN -0.021 nan 8.270 nan 0.000 0.465 240 E N 2.240 122.440 120.200 -0.001 0.000 2.515 240 E HA 0.256 4.606 4.350 0.000 0.000 0.315 240 E C 0.756 177.355 176.600 -0.001 0.000 1.523 240 E CA 0.471 56.871 56.400 -0.001 0.000 1.704 240 E CB 0.049 29.748 29.700 -0.001 0.000 1.395 240 E HN 0.578 nan 8.360 nan 0.000 0.490 241 A N 0.822 123.641 122.820 -0.002 0.000 1.933 241 A HA 0.138 4.458 4.320 0.000 0.000 0.218 241 A C 1.238 178.819 177.584 -0.004 0.000 1.175 241 A CA 1.278 53.314 52.037 -0.001 0.000 0.628 241 A CB 0.105 19.105 19.000 0.000 0.000 0.814 241 A HN 0.413 nan 8.150 nan 0.000 0.444 242 A N -0.833 121.983 122.820 -0.006 0.000 2.350 242 A HA 0.655 4.975 4.320 0.000 0.000 0.324 242 A C -0.301 177.278 177.584 -0.007 0.000 1.118 242 A CA -0.670 51.362 52.037 -0.009 0.000 0.783 242 A CB 0.496 19.487 19.000 -0.015 0.000 1.236 242 A HN 0.279 nan 8.150 nan 0.000 0.457 243 I N 1.865 122.431 120.570 -0.007 0.000 2.533 243 I HA 0.157 4.327 4.170 0.000 0.000 0.284 243 I C -0.464 175.651 176.117 -0.004 0.000 1.109 243 I CA 0.206 61.504 61.300 -0.004 0.000 1.412 243 I CB 0.910 38.907 38.000 -0.004 0.000 1.396 243 I HN 0.257 nan 8.210 nan 0.000 0.543 244 V N 5.895 125.808 119.914 -0.002 0.000 2.384 244 V HA 0.565 4.685 4.120 0.000 0.000 0.287 244 V C 0.164 176.260 176.094 0.003 0.000 1.020 244 V CA -0.288 62.012 62.300 0.000 0.000 0.850 244 V CB 1.662 33.486 31.823 0.001 0.000 0.987 244 V HN 0.920 nan 8.190 nan 0.000 0.436 245 T N -0.171 114.386 114.554 0.004 0.000 2.843 245 T HA 0.338 4.688 4.350 0.000 0.000 0.302 245 T C 0.128 174.833 174.700 0.010 0.000 1.232 245 T CA -0.338 61.766 62.100 0.007 0.000 1.009 245 T CB 1.955 70.827 68.868 0.006 0.000 1.254 245 T HN 0.603 nan 8.240 nan 0.000 0.504 246 D N 0.517 120.923 120.400 0.011 0.000 2.336 246 D HA 0.075 4.715 4.640 0.000 0.000 0.229 246 D C 0.430 176.740 176.300 0.016 0.000 1.061 246 D CA -0.249 53.760 54.000 0.014 0.000 0.875 246 D CB -0.585 40.223 40.800 0.014 0.000 0.904 246 D HN 0.681 nan 8.370 nan 0.000 0.525 247 I N 1.255 121.833 120.570 0.014 0.000 2.379 247 I HA 0.226 4.396 4.170 0.000 0.000 0.290 247 I C 0.748 176.876 176.117 0.018 0.000 1.063 247 I CA -0.830 60.479 61.300 0.015 0.000 1.351 247 I CB 0.946 38.953 38.000 0.012 0.000 1.410 247 I HN -0.045 nan 8.210 nan 0.000 0.505 248 A N 5.164 127.998 122.820 0.023 0.000 2.524 248 A HA 0.456 4.776 4.320 0.000 0.000 0.250 248 A C 1.197 178.794 177.584 0.023 0.000 1.078 248 A CA 0.534 52.588 52.037 0.028 0.000 0.761 248 A CB -0.222 18.800 19.000 0.038 0.000 1.012 248 A HN 1.230 nan 8.150 nan 0.000 0.500 249 G N 2.299 111.109 108.800 0.017 0.000 2.130 249 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 249 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 249 G C 0.728 175.631 174.900 0.005 0.000 0.999 249 G CA 0.683 45.790 45.100 0.011 0.000 0.686 249 G HN 0.939 nan 8.290 nan 0.000 0.515 250 T N 0.752 115.308 114.554 0.003 0.000 2.614 250 T HA 0.007 4.357 4.350 0.000 0.000 0.263 250 T C 1.593 176.289 174.700 -0.007 0.000 1.055 250 T CA 1.815 63.914 62.100 -0.001 0.000 1.162 250 T CB -0.189 68.679 68.868 -0.000 0.000 0.863 250 T HN 0.529 nan 8.240 nan 0.000 0.414 251 T N 2.211 116.757 114.554 -0.014 0.000 2.814 251 T HA 0.358 4.708 4.350 0.000 0.000 0.297 251 T C 0.768 175.453 174.700 -0.025 0.000 0.956 251 T CA -0.109 61.977 62.100 -0.023 0.000 1.123 251 T CB 1.375 70.221 68.868 -0.036 0.000 0.902 251 T HN 0.200 nan 8.240 nan 0.000 0.528 252 R N 0.824 121.311 120.500 -0.023 0.000 2.610 252 R HA 0.195 4.535 4.340 0.000 0.000 0.171 252 R C 0.129 176.412 176.300 -0.028 0.000 0.892 252 R CA -0.225 55.862 56.100 -0.022 0.000 1.086 252 R CB 0.081 30.375 30.300 -0.010 0.000 1.320 252 R HN 0.497 nan 8.270 nan 0.000 0.582 253 D N 1.688 122.074 120.400 -0.024 0.000 2.443 253 D HA 0.021 4.661 4.640 0.000 0.000 0.239 253 D C -0.172 176.105 176.300 -0.039 0.000 1.136 253 D CA 0.346 54.329 54.000 -0.028 0.000 0.879 253 D CB 1.168 41.956 40.800 -0.022 0.000 1.195 253 D HN -0.187 nan 8.370 nan 0.000 0.443 254 V N 3.456 123.343 119.914 -0.045 0.000 2.585 254 V HA 0.060 4.180 4.120 0.000 0.000 0.296 254 V C 0.601 176.668 176.094 -0.045 0.000 1.035 254 V CA 0.085 62.351 62.300 -0.056 0.000 1.084 254 V CB 0.349 32.135 31.823 -0.061 0.000 0.953 254 V HN 0.247 nan 8.190 nan 0.000 0.483 255 L N 6.588 127.783 121.223 -0.046 0.000 2.362 255 L HA 0.680 5.020 4.340 0.000 0.000 0.275 255 L C -0.107 176.747 176.870 -0.027 0.000 0.998 255 L CA -0.650 54.171 54.840 -0.031 0.000 0.820 255 L CB 1.792 43.835 42.059 -0.027 0.000 1.270 255 L HN 0.582 nan 8.230 nan 0.000 0.415 256 R N 2.305 122.798 120.500 -0.011 0.000 2.599 256 R HA 0.614 4.954 4.340 0.000 0.000 0.295 256 R C -1.176 175.149 176.300 0.041 0.000 0.963 256 R CA -0.926 55.178 56.100 0.008 0.000 0.883 256 R CB 2.647 32.945 30.300 -0.003 0.000 1.171 256 R HN 0.428 nan 8.270 nan 0.000 0.450 257 E N 1.735 121.972 120.200 0.062 0.000 2.234 257 E HA 0.143 4.493 4.350 0.000 0.000 0.266 257 E C -1.327 175.351 176.600 0.130 0.000 0.877 257 E CA -0.838 55.609 56.400 0.077 0.000 0.758 257 E CB 2.169 31.889 29.700 0.034 0.000 1.170 257 E HN 0.423 nan 8.360 nan 0.000 0.415 258 H N 3.550 122.624 119.070 0.007 0.000 2.594 258 H HA 0.450 5.006 4.556 0.000 0.000 0.304 258 H C -0.341 174.911 175.328 -0.126 0.000 1.068 258 H CA -0.456 55.529 56.048 -0.105 0.000 1.308 258 H CB -0.086 29.647 29.762 -0.048 0.000 1.409 258 H HN 0.557 nan 8.280 nan 0.000 0.460 259 I N 1.197 121.604 120.570 -0.272 0.000 3.294 259 I HA 0.564 4.734 4.170 0.000 0.000 0.311 259 I C -0.967 174.893 176.117 -0.428 0.000 1.111 259 I CA -0.988 60.167 61.300 -0.241 0.000 0.976 259 I CB 2.766 40.707 38.000 -0.099 0.000 1.260 259 I HN 0.463 nan 8.210 nan 0.000 0.474 260 H N 1.921 120.876 119.070 -0.192 0.000 2.717 260 H HA 0.640 5.196 4.556 0.000 0.000 0.366 260 H C -1.295 173.974 175.328 -0.099 0.000 1.132 260 H CA -0.545 55.412 56.048 -0.152 0.000 1.180 260 H CB 2.774 32.447 29.762 -0.148 0.000 1.678 260 H HN 0.444 nan 8.280 nan 0.000 0.537 261 I N 1.931 122.511 120.570 0.017 0.000 2.466 261 I HA 0.051 4.221 4.170 0.000 0.000 0.289 261 I C -0.066 176.052 176.117 0.001 0.000 1.026 261 I CA -0.542 60.756 61.300 -0.003 0.000 1.078 261 I CB 1.803 39.782 38.000 -0.035 0.000 1.249 261 I HN 0.628 nan 8.210 nan 0.000 0.429 262 D N 4.893 125.295 120.400 0.003 0.000 2.792 262 D HA -0.170 4.470 4.640 0.000 0.000 0.231 262 D C 0.596 176.906 176.300 0.017 0.000 1.160 262 D CA 1.969 55.971 54.000 0.004 0.000 0.697 262 D CB -0.525 40.271 40.800 -0.006 0.000 1.070 262 D HN 1.156 nan 8.370 nan 0.000 0.426 266 L N -1.838 119.195 121.223 -0.317 0.000 2.720 266 L HA 0.694 5.034 4.340 0.000 0.000 0.261 266 L C -1.401 175.284 176.870 -0.308 0.000 1.046 266 L CA -1.008 53.689 54.840 -0.238 0.000 0.886 266 L CB 2.384 44.366 42.059 -0.128 0.000 1.493 266 L HN 0.380 nan 8.230 nan 0.000 0.407 267 H N 2.069 121.141 119.070 0.002 0.000 2.505 267 H HA 0.583 5.139 4.556 0.000 0.000 0.338 267 H C -0.972 174.337 175.328 -0.031 0.000 1.057 267 H CA -0.608 55.440 56.048 -0.000 0.000 1.202 267 H CB 2.626 32.354 29.762 -0.057 0.000 1.466 267 H HN 0.343 nan 8.280 nan 0.000 0.499 268 I N 4.850 125.463 120.570 0.071 0.000 2.377 268 I HA 0.304 4.474 4.170 0.000 0.000 0.293 268 I C 0.361 176.481 176.117 0.004 0.000 0.987 268 I CA -0.548 60.760 61.300 0.012 0.000 1.185 268 I CB 1.200 39.194 38.000 -0.008 0.000 1.341 268 I HN 0.448 nan 8.210 nan 0.000 0.455 269 I N 4.794 125.343 120.570 -0.034 0.000 2.410 269 I HA 0.251 4.421 4.170 0.000 0.000 0.286 269 I C -0.401 175.664 176.117 -0.088 0.000 1.009 269 I CA -0.522 60.744 61.300 -0.057 0.000 1.111 269 I CB 2.017 39.972 38.000 -0.076 0.000 1.262 269 I HN 0.426 nan 8.210 nan 0.000 0.443 270 D N 4.671 125.024 120.400 -0.078 0.000 2.175 270 D HA 0.573 5.213 4.640 0.000 0.000 0.248 270 D C -0.451 175.783 176.300 -0.111 0.000 1.047 270 D CA 0.089 54.033 54.000 -0.092 0.000 0.883 270 D CB 1.428 42.190 40.800 -0.063 0.000 1.180 270 D HN 0.609 nan 8.370 nan 0.000 0.438 271 T N -0.467 114.002 114.554 -0.143 0.000 2.883 271 T HA 0.757 5.107 4.350 0.000 0.000 0.296 271 T C -0.285 174.325 174.700 -0.150 0.000 1.117 271 T CA -0.987 61.015 62.100 -0.163 0.000 1.006 271 T CB 1.176 69.897 68.868 -0.245 0.000 1.191 271 T HN 0.422 nan 8.240 nan 0.000 0.508 272 A N 0.909 123.649 122.820 -0.133 0.000 2.477 272 A HA 0.602 4.922 4.320 0.000 0.000 0.246 272 A C 1.072 178.571 177.584 -0.142 0.000 1.078 272 A CA -0.004 51.970 52.037 -0.104 0.000 0.770 272 A CB -0.747 18.211 19.000 -0.070 0.000 1.011 272 A HN 1.418 nan 8.150 nan 0.000 0.494 273 G N 1.179 109.923 108.800 -0.094 0.000 2.414 273 G HA2 0.412 4.372 3.960 0.000 0.000 0.236 273 G HA3 0.412 4.372 3.960 0.000 0.000 0.236 273 G C -0.017 174.832 174.900 -0.085 0.000 1.293 273 G CA -0.522 44.524 45.100 -0.090 0.000 0.869 273 G HN 0.746 nan 8.290 nan 0.000 0.556 274 L N 2.575 123.704 121.223 -0.156 0.000 2.319 274 L HA 0.572 4.912 4.340 0.000 0.000 0.280 274 L C 0.868 177.849 176.870 0.184 0.000 1.099 274 L CA -0.280 54.481 54.840 -0.132 0.000 0.828 274 L CB 0.351 42.016 42.059 -0.658 0.000 1.150 274 L HN 0.881 nan 8.230 nan 0.000 0.442 275 R N 1.215 121.854 120.500 0.232 0.000 2.780 275 R HA 0.357 4.697 4.340 0.000 0.000 0.280 275 R C -1.350 175.075 176.300 0.208 0.000 1.016 275 R CA -1.054 55.202 56.100 0.260 0.000 0.854 275 R CB 0.903 31.311 30.300 0.179 0.000 1.293 275 R HN 0.237 nan 8.270 nan 0.000 0.483 276 E N 1.386 121.686 120.200 0.167 0.000 1.936 276 E HA 0.431 4.781 4.350 0.000 0.000 0.267 276 E C -1.021 175.633 176.600 0.090 0.000 1.076 276 E CA -0.257 56.216 56.400 0.122 0.000 0.870 276 E CB 0.612 30.372 29.700 0.099 0.000 1.093 276 E HN 0.703 nan 8.360 nan 0.000 0.411 277 A N 3.106 125.977 122.820 0.084 0.000 2.316 277 A HA 0.402 4.722 4.320 0.000 0.000 0.284 277 A C 1.068 178.681 177.584 0.048 0.000 1.115 277 A CA -0.304 51.770 52.037 0.063 0.000 0.812 277 A CB 1.074 20.108 19.000 0.057 0.000 1.064 277 A HN 0.603 nan 8.150 nan 0.000 0.489 278 S N -0.051 115.673 115.700 0.039 0.000 2.439 278 S HA -0.019 4.451 4.470 0.000 0.000 0.224 278 S C 0.675 175.290 174.600 0.026 0.000 1.029 278 S CA 0.745 58.964 58.200 0.031 0.000 0.946 278 S CB -0.237 62.980 63.200 0.027 0.000 0.797 278 S HN 0.900 nan 8.310 nan 0.000 0.504 279 D N 1.432 121.848 120.400 0.026 0.000 2.383 279 D HA 0.060 4.700 4.640 0.000 0.000 0.252 279 D C 1.084 177.396 176.300 0.020 0.000 1.166 279 D CA 0.051 54.064 54.000 0.021 0.000 0.879 279 D CB 0.702 41.514 40.800 0.020 0.000 1.164 279 D HN 0.166 nan 8.370 nan 0.000 0.462 280 E N 2.285 122.495 120.200 0.017 0.000 2.049 280 E HA -0.225 4.125 4.350 0.000 0.000 0.198 280 E C 1.644 178.252 176.600 0.015 0.000 1.007 280 E CA 1.311 57.720 56.400 0.015 0.000 0.809 280 E CB 0.145 29.852 29.700 0.012 0.000 0.749 280 E HN 0.473 nan 8.360 nan 0.000 0.450 281 V N 1.015 120.936 119.914 0.012 0.000 2.427 281 V HA -0.208 3.912 4.120 0.000 0.000 0.248 281 V C 2.381 178.481 176.094 0.010 0.000 1.051 281 V CA 2.071 64.376 62.300 0.009 0.000 1.048 281 V CB -0.567 31.259 31.823 0.005 0.000 0.666 281 V HN 0.352 nan 8.190 nan 0.000 0.456 282 E N 0.305 120.513 120.200 0.014 0.000 2.077 282 E HA -0.239 4.111 4.350 0.000 0.000 0.193 282 E C 2.489 179.104 176.600 0.025 0.000 0.989 282 E CA 1.234 57.644 56.400 0.016 0.000 0.800 282 E CB -0.021 29.691 29.700 0.020 0.000 0.746 282 E HN 0.528 nan 8.360 nan 0.000 0.452 283 R N 0.125 120.644 120.500 0.031 0.000 2.083 283 R HA -0.164 4.176 4.340 0.000 0.000 0.237 283 R C 2.498 178.823 176.300 0.041 0.000 1.137 283 R CA 1.644 57.770 56.100 0.043 0.000 0.951 283 R CB -0.408 29.915 30.300 0.038 0.000 0.851 283 R HN 0.287 nan 8.270 nan 0.000 0.434 284 I N 0.025 120.611 120.570 0.027 0.000 2.179 284 I HA -0.205 3.965 4.170 0.000 0.000 0.242 284 I C 2.634 178.763 176.117 0.019 0.000 1.088 284 I CA 1.560 62.874 61.300 0.022 0.000 1.357 284 I CB -0.814 37.194 38.000 0.013 0.000 1.051 284 I HN 0.326 nan 8.210 nan 0.000 0.409 285 G N 1.222 110.027 108.800 0.009 0.000 2.469 285 G HA2 -0.256 3.705 3.960 0.000 0.000 0.219 285 G HA3 -0.256 3.705 3.960 0.000 0.000 0.219 285 G C 1.691 176.585 174.900 -0.010 0.000 1.150 285 G CA 0.991 46.086 45.100 -0.008 0.000 0.763 285 G HN 0.361 nan 8.290 nan 0.000 0.561 286 I N 0.398 120.979 120.570 0.018 0.000 2.315 286 I HA -0.097 4.073 4.170 0.000 0.000 0.248 286 I C 2.738 178.937 176.117 0.136 0.000 1.117 286 I CA 1.083 62.408 61.300 0.041 0.000 1.404 286 I CB -0.231 37.821 38.000 0.087 0.000 1.071 286 I HN 0.251 nan 8.210 nan 0.000 0.419 287 E N 0.634 120.914 120.200 0.133 0.000 2.077 287 E HA -0.197 4.153 4.350 0.000 0.000 0.193 287 E C 2.299 178.972 176.600 0.121 0.000 0.989 287 E CA 0.913 57.406 56.400 0.154 0.000 0.800 287 E CB -0.053 29.696 29.700 0.082 0.000 0.746 287 E HN 0.409 nan 8.360 nan 0.000 0.452 288 R N 0.487 121.016 120.500 0.049 0.000 2.115 288 R HA -0.004 4.336 4.340 0.000 0.000 0.230 288 R C 2.327 178.610 176.300 -0.029 0.000 1.111 288 R CA 0.979 57.085 56.100 0.009 0.000 0.976 288 R CB -0.467 29.824 30.300 -0.015 0.000 0.870 288 R HN 0.127 nan 8.270 nan 0.000 0.445 289 A N 0.884 123.658 122.820 -0.078 0.000 1.865 289 A HA -0.182 4.138 4.320 0.000 0.000 0.217 289 A C 1.964 179.397 177.584 -0.252 0.000 1.191 289 A CA 1.236 53.141 52.037 -0.219 0.000 0.623 289 A CB -0.986 17.814 19.000 -0.334 0.000 0.826 289 A HN 0.432 nan 8.150 nan 0.000 0.444 290 W N 0.052 121.280 121.300 -0.119 0.000 2.342 290 W HA -0.190 4.470 4.660 -0.000 0.000 0.297 290 W C 2.756 179.223 176.519 -0.087 0.000 1.213 290 W CA 1.516 58.796 57.345 -0.107 0.000 1.251 290 W CB -0.176 29.241 29.460 -0.072 0.000 1.136 290 W HN 0.455 nan 8.180 nan 0.000 0.526 291 Q N -0.157 119.735 119.800 0.155 0.000 2.084 291 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 291 Q C 2.033 178.038 176.000 0.009 0.000 0.978 291 Q CA 1.178 57.024 55.803 0.072 0.000 0.844 291 Q CB -0.313 28.449 28.738 0.039 0.000 0.898 291 Q HN 0.239 nan 8.270 nan 0.000 0.426 292 E N 0.788 120.962 120.200 -0.043 0.000 2.077 292 E HA -0.154 4.196 4.350 0.000 0.000 0.193 292 E C 2.015 178.550 176.600 -0.109 0.000 0.989 292 E CA 0.907 57.253 56.400 -0.090 0.000 0.800 292 E CB -0.198 29.424 29.700 -0.131 0.000 0.746 292 E HN 0.418 nan 8.360 nan 0.000 0.452 293 I N 1.490 121.972 120.570 -0.146 0.000 2.179 293 I HA -0.298 3.872 4.170 0.000 0.000 0.242 293 I C 2.620 178.714 176.117 -0.038 0.000 1.088 293 I CA 1.643 62.840 61.300 -0.172 0.000 1.357 293 I CB -0.438 37.366 38.000 -0.327 0.000 1.051 293 I HN 0.185 nan 8.210 nan 0.000 0.409 294 E N 1.111 121.341 120.200 0.049 0.000 2.160 294 E HA -0.292 4.058 4.350 0.000 0.000 0.195 294 E C 1.744 178.355 176.600 0.019 0.000 0.991 294 E CA 1.312 57.752 56.400 0.067 0.000 0.810 294 E CB -0.286 29.469 29.700 0.092 0.000 0.742 294 E HN 0.599 nan 8.360 nan 0.000 0.466 295 Q N 0.382 120.177 119.800 -0.008 0.000 2.282 295 Q HA 0.322 4.662 4.340 0.000 0.000 0.206 295 Q C 0.081 176.057 176.000 -0.040 0.000 0.878 295 Q CA -0.047 55.742 55.803 -0.023 0.000 0.944 295 Q CB 1.022 29.741 28.738 -0.031 0.000 1.100 295 Q HN 0.321 nan 8.270 nan 0.000 0.509 296 A N 0.942 123.731 122.820 -0.051 0.000 2.425 296 A HA -0.010 4.310 4.320 0.000 0.000 0.242 296 A C 0.374 177.932 177.584 -0.043 0.000 1.077 296 A CA -0.067 51.932 52.037 -0.063 0.000 0.781 296 A CB 0.345 19.289 19.000 -0.093 0.000 1.020 296 A HN 0.131 nan 8.150 nan 0.000 0.494 297 D N -0.445 119.929 120.400 -0.043 0.000 2.240 297 D HA 0.078 4.718 4.640 0.000 0.000 0.206 297 D C 0.647 176.926 176.300 -0.035 0.000 0.963 297 D CA 1.081 55.061 54.000 -0.032 0.000 0.863 297 D CB 0.249 41.031 40.800 -0.030 0.000 0.973 297 D HN 0.491 nan 8.370 nan 0.000 0.501 298 R N 0.203 120.674 120.500 -0.049 0.000 2.584 298 R HA 0.384 4.724 4.340 0.000 0.000 0.276 298 R C -1.989 174.265 176.300 -0.078 0.000 1.046 298 R CA -0.497 55.573 56.100 -0.050 0.000 0.906 298 R CB 1.515 31.782 30.300 -0.055 0.000 1.215 298 R HN -0.309 nan 8.270 nan 0.000 0.449 299 V N 5.757 125.621 119.914 -0.083 0.000 2.435 299 V HA 0.458 4.578 4.120 0.000 0.000 0.290 299 V C -0.196 175.826 176.094 -0.121 0.000 1.030 299 V CA -0.753 61.449 62.300 -0.163 0.000 0.881 299 V CB 1.583 33.271 31.823 -0.225 0.000 0.983 299 V HN 0.624 nan 8.190 nan 0.000 0.445 300 L N 5.607 126.740 121.223 -0.150 0.000 2.259 300 L HA 0.476 4.816 4.340 0.000 0.000 0.288 300 L C -0.310 176.496 176.870 -0.108 0.000 1.051 300 L CA 0.105 54.904 54.840 -0.069 0.000 0.824 300 L CB 0.495 42.529 42.059 -0.041 0.000 1.206 300 L HN 0.484 nan 8.230 nan 0.000 0.429 304 D N 2.781 123.235 120.400 0.089 0.000 2.346 304 D HA 0.227 4.867 4.640 0.000 0.000 0.260 304 D C 1.423 177.735 176.300 0.020 0.000 1.252 304 D CA 0.951 54.984 54.000 0.054 0.000 0.895 304 D CB 1.735 42.568 40.800 0.055 0.000 1.097 304 D HN 0.808 nan 8.370 nan 0.000 0.489 305 G N 2.776 111.585 108.800 0.015 0.000 2.501 305 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 305 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 305 G C 1.352 176.247 174.900 -0.008 0.000 1.114 305 G CA 1.274 46.372 45.100 -0.003 0.000 0.757 305 G HN 0.606 nan 8.290 nan 0.000 0.559 306 T N -2.107 112.447 114.554 -0.000 0.000 3.129 306 T HA 0.031 4.381 4.350 0.000 0.000 0.251 306 T C 2.072 176.768 174.700 -0.006 0.000 1.117 306 T CA 1.511 63.609 62.100 -0.002 0.000 1.034 306 T CB -0.069 68.801 68.868 0.005 0.000 0.968 306 T HN 0.279 nan 8.240 nan 0.000 0.526 307 T N -2.042 112.505 114.554 -0.011 0.000 3.014 307 T HA 0.318 4.668 4.350 0.000 0.000 0.250 307 T C 0.677 175.354 174.700 -0.038 0.000 1.060 307 T CA 0.400 62.491 62.100 -0.015 0.000 1.040 307 T CB 0.391 69.258 68.868 -0.002 0.000 0.971 307 T HN 0.471 nan 8.240 nan 0.000 0.497 308 T N -0.555 113.967 114.554 -0.053 0.000 2.830 308 T HA 0.351 4.701 4.350 0.000 0.000 0.322 308 T C -1.236 173.424 174.700 -0.067 0.000 1.501 308 T CA -0.520 61.537 62.100 -0.071 0.000 1.036 308 T CB 1.670 70.471 68.868 -0.113 0.000 1.379 308 T HN -0.190 nan 8.240 nan 0.000 0.493 309 D N 1.163 121.525 120.400 -0.064 0.000 2.350 309 D HA 0.352 4.992 4.640 0.000 0.000 0.213 309 D C 1.073 177.333 176.300 -0.067 0.000 1.031 309 D CA 0.366 54.333 54.000 -0.054 0.000 0.861 309 D CB 0.344 41.118 40.800 -0.043 0.000 0.926 309 D HN 0.786 nan 8.370 nan 0.000 0.520 310 A N 0.387 123.150 122.820 -0.095 0.000 2.406 310 A HA 0.258 4.579 4.320 0.000 0.000 0.243 310 A C 1.263 178.780 177.584 -0.113 0.000 1.082 310 A CA -0.044 51.927 52.037 -0.110 0.000 0.786 310 A CB 1.045 19.958 19.000 -0.145 0.000 1.029 310 A HN 0.065 nan 8.150 nan 0.000 0.495 311 V N 0.152 120.008 119.914 -0.096 0.000 3.219 311 V HA 0.176 4.296 4.120 0.000 0.000 0.240 311 V C 0.040 176.094 176.094 -0.067 0.000 1.222 311 V CA 0.606 62.867 62.300 -0.065 0.000 1.181 311 V CB -0.162 31.633 31.823 -0.047 0.000 0.941 311 V HN 0.778 nan 8.190 nan 0.000 0.471 312 D N 2.617 122.958 120.400 -0.097 0.000 2.308 312 D HA 0.288 4.928 4.640 0.000 0.000 0.251 312 D C -1.630 174.617 176.300 -0.088 0.000 1.127 312 D CA -1.575 52.366 54.000 -0.099 0.000 0.876 312 D CB 1.747 42.489 40.800 -0.096 0.000 1.176 312 D HN 0.257 nan 8.370 nan 0.000 0.446 313 P HA -0.131 nan 4.420 nan 0.000 0.217 313 P C 1.026 178.381 177.300 0.091 0.000 1.151 313 P CA 0.843 64.034 63.100 0.152 0.000 0.828 313 P CB 0.303 32.281 31.700 0.462 0.000 0.788 314 A N 0.503 123.371 122.820 0.079 0.000 1.978 314 A HA -0.230 4.090 4.320 0.000 0.000 0.220 314 A C 2.376 179.950 177.584 -0.018 0.000 1.170 314 A CA 1.897 53.970 52.037 0.060 0.000 0.636 314 A CB -1.354 17.667 19.000 0.036 0.000 0.810 314 A HN 0.263 nan 8.150 nan 0.000 0.448 315 E N -0.376 119.770 120.200 -0.089 0.000 2.051 315 E HA -0.091 4.259 4.350 0.000 0.000 0.189 315 E C 1.819 178.283 176.600 -0.227 0.000 0.979 315 E CA 0.960 57.282 56.400 -0.131 0.000 0.803 315 E CB -0.169 29.455 29.700 -0.126 0.000 0.761 315 E HN 0.661 nan 8.360 nan 0.000 0.451 316 I N -0.066 120.244 120.570 -0.433 0.000 2.394 316 I HA -0.150 4.020 4.170 0.000 0.000 0.251 316 I C 0.179 175.918 176.117 -0.630 0.000 1.136 316 I CA 0.670 61.527 61.300 -0.738 0.000 1.425 316 I CB -0.014 37.201 38.000 -1.309 0.000 1.079 316 I HN 0.282 nan 8.210 nan 0.000 0.425 317 W N -0.593 120.644 121.300 -0.106 0.000 1.982 317 W HA 0.410 5.070 4.660 0.000 0.000 0.299 317 W C -2.525 173.913 176.519 -0.135 0.000 1.011 317 W CA -2.504 54.754 57.345 -0.144 0.000 1.324 317 W CB -1.399 28.027 29.460 -0.056 0.000 1.372 317 W HN -0.279 nan 8.180 nan 0.000 0.323 318 P HA -0.293 nan 4.420 nan 0.000 0.215 318 P C 1.571 178.893 177.300 0.037 0.000 1.153 318 P CA 2.791 65.919 63.100 0.046 0.000 0.853 318 P CB 0.268 31.964 31.700 -0.008 0.000 0.788 319 E N 0.515 120.682 120.200 -0.055 0.000 2.077 319 E HA -0.186 4.164 4.350 0.000 0.000 0.193 319 E C 2.106 178.742 176.600 0.060 0.000 0.989 319 E CA 1.302 57.648 56.400 -0.090 0.000 0.800 319 E CB -1.382 28.165 29.700 -0.256 0.000 0.746 319 E HN 0.330 nan 8.360 nan 0.000 0.452 320 F N 0.241 120.305 119.950 0.191 0.000 2.187 320 F HA -0.028 4.499 4.527 -0.000 0.000 0.295 320 F C 2.519 178.428 175.800 0.183 0.000 1.091 320 F CA -0.055 58.092 58.000 0.245 0.000 1.308 320 F CB -0.191 38.864 39.000 0.092 0.000 1.030 320 F HN -0.050 nan 8.300 nan 0.000 0.487 321 I N 1.139 121.867 120.570 0.263 0.000 2.145 321 I HA -0.359 3.811 4.170 0.000 0.000 0.244 321 I C 2.578 178.806 176.117 0.186 0.000 1.075 321 I CA 1.476 62.895 61.300 0.198 0.000 1.332 321 I CB -0.971 37.150 38.000 0.201 0.000 1.033 321 I HN 0.084 nan 8.210 nan 0.000 0.410 322 A N -0.669 122.243 122.820 0.152 0.000 1.933 322 A HA -0.208 4.112 4.320 0.000 0.000 0.218 322 A C 2.305 179.948 177.584 0.098 0.000 1.175 322 A CA 1.538 53.636 52.037 0.102 0.000 0.628 322 A CB -0.466 18.573 19.000 0.064 0.000 0.814 322 A HN 0.264 nan 8.150 nan 0.000 0.444 323 R N -0.696 119.881 120.500 0.128 0.000 2.276 323 R HA 0.239 4.579 4.340 0.000 0.000 0.203 323 R C 0.189 176.579 176.300 0.150 0.000 1.017 323 R CA 0.088 56.222 56.100 0.056 0.000 1.010 323 R CB -0.749 29.473 30.300 -0.129 0.000 0.900 323 R HN 0.517 nan 8.270 nan 0.000 0.469 324 L N 1.784 123.151 121.223 0.238 0.000 2.397 324 L HA 0.259 4.599 4.340 0.000 0.000 0.271 324 L C -1.831 175.125 176.870 0.143 0.000 1.148 324 L CA -2.017 52.964 54.840 0.236 0.000 0.825 324 L CB 0.341 42.550 42.059 0.250 0.000 1.117 324 L HN -0.089 nan 8.230 nan 0.000 0.456 325 P HA 0.057 nan 4.420 nan 0.000 0.268 325 P C 0.042 177.390 177.300 0.080 0.000 1.204 325 P CA -0.204 62.944 63.100 0.080 0.000 0.768 325 P CB 1.020 32.759 31.700 0.065 0.000 0.842 326 A N 3.556 126.416 122.820 0.067 0.000 2.121 326 A HA -0.147 4.173 4.320 0.000 0.000 0.218 326 A C 1.700 179.323 177.584 0.065 0.000 1.154 326 A CA 1.314 53.392 52.037 0.068 0.000 0.679 326 A CB -0.626 18.407 19.000 0.055 0.000 0.795 326 A HN 0.516 nan 8.150 nan 0.000 0.458 327 K N -1.189 119.245 120.400 0.056 0.000 2.356 327 K HA 0.162 4.482 4.320 0.000 0.000 0.195 327 K C 0.033 176.664 176.600 0.052 0.000 1.037 327 K CA -0.346 55.971 56.287 0.050 0.000 1.014 327 K CB -0.025 32.498 32.500 0.037 0.000 0.815 327 K HN 0.378 nan 8.250 nan 0.000 0.507 328 L N 3.480 124.737 121.223 0.057 0.000 2.615 328 L HA 0.059 4.399 4.340 0.000 0.000 0.271 328 L C -2.499 174.408 176.870 0.061 0.000 1.183 328 L CA -1.563 53.308 54.840 0.050 0.000 0.933 328 L CB -0.049 42.042 42.059 0.053 0.000 1.199 328 L HN -0.106 nan 8.230 nan 0.000 0.487 329 P HA 0.214 nan 4.420 nan 0.000 0.267 329 P C -0.844 176.477 177.300 0.035 0.000 1.209 329 P CA 0.439 63.568 63.100 0.048 0.000 0.763 329 P CB 0.327 32.044 31.700 0.028 0.000 0.816 330 I N 2.465 123.056 120.570 0.035 0.000 2.433 330 I HA 0.261 4.431 4.170 0.000 0.000 0.292 330 I C 0.079 176.018 176.117 -0.297 0.000 1.001 330 I CA -0.344 60.941 61.300 -0.025 0.000 1.119 330 I CB 2.051 40.119 38.000 0.114 0.000 1.289 330 I HN 0.141 nan 8.210 nan 0.000 0.438 331 T N 5.473 119.910 114.554 -0.195 0.000 2.770 331 T HA 0.352 4.702 4.350 0.000 0.000 0.283 331 T C -0.104 174.523 174.700 -0.121 0.000 0.988 331 T CA -0.412 61.531 62.100 -0.262 0.000 0.957 331 T CB 1.472 70.342 68.868 0.003 0.000 0.930 331 T HN 0.143 nan 8.240 nan 0.000 0.443 332 V N 4.615 124.469 119.914 -0.101 0.000 2.555 332 V HA 0.259 4.379 4.120 0.000 0.000 0.286 332 V C 0.126 176.300 176.094 0.134 0.000 1.044 332 V CA -0.356 62.068 62.300 0.205 0.000 1.026 332 V CB 1.208 33.248 31.823 0.361 0.000 0.981 332 V HN 0.648 nan 8.190 nan 0.000 0.480 333 V N 6.655 126.668 119.914 0.165 0.000 2.378 333 V HA 0.425 4.545 4.120 0.000 0.000 0.288 333 V C 0.231 176.393 176.094 0.112 0.000 1.016 333 V CA -0.781 61.582 62.300 0.105 0.000 0.840 333 V CB 1.509 33.385 31.823 0.087 0.000 0.994 333 V HN 0.776 nan 8.190 nan 0.000 0.431 334 R N 3.992 124.532 120.500 0.067 0.000 2.235 334 R HA 0.302 4.642 4.340 0.000 0.000 0.338 334 R C 0.109 176.433 176.300 0.039 0.000 1.087 334 R CA -0.110 56.017 56.100 0.045 0.000 0.948 334 R CB 0.561 30.872 30.300 0.019 0.000 1.099 334 R HN 0.750 nan 8.270 nan 0.000 0.483 335 N N 1.629 120.358 118.700 0.048 0.000 2.458 335 N HA 0.094 4.834 4.740 0.000 0.000 0.271 335 N C -0.450 175.077 175.510 0.028 0.000 1.210 335 N CA -0.384 52.690 53.050 0.040 0.000 0.978 335 N CB 0.626 39.144 38.487 0.051 0.000 1.206 335 N HN 0.415 nan 8.380 nan 0.000 0.536 336 K N -0.568 119.846 120.400 0.023 0.000 3.251 336 K HA -0.179 4.141 4.320 0.000 0.000 0.282 336 K C 0.430 177.037 176.600 0.012 0.000 1.201 336 K CA 0.452 56.750 56.287 0.017 0.000 0.827 336 K CB -1.865 30.647 32.500 0.019 0.000 1.286 336 K HN 0.616 nan 8.250 nan 0.000 0.503 337 A N 1.471 124.298 122.820 0.011 0.000 2.067 337 A HA -0.197 4.123 4.320 0.000 0.000 0.219 337 A C 1.960 179.548 177.584 0.006 0.000 1.158 337 A CA 1.719 53.760 52.037 0.007 0.000 0.661 337 A CB -0.246 18.759 19.000 0.007 0.000 0.801 337 A HN 0.619 nan 8.150 nan 0.000 0.452 338 D N 0.946 121.350 120.400 0.007 0.000 2.182 338 D HA -0.215 4.425 4.640 0.000 0.000 0.201 338 D C 1.625 177.928 176.300 0.005 0.000 0.986 338 D CA 1.775 55.778 54.000 0.006 0.000 0.847 338 D CB -0.506 40.298 40.800 0.006 0.000 0.942 338 D HN 0.666 nan 8.370 nan 0.000 0.467 339 I N -1.394 119.179 120.570 0.005 0.000 2.927 339 I HA 0.056 4.226 4.170 0.000 0.000 0.268 339 I C 2.225 178.343 176.117 0.002 0.000 1.153 339 I CA 0.956 62.258 61.300 0.004 0.000 1.459 339 I CB -0.207 37.796 38.000 0.006 0.000 1.149 339 I HN -0.114 nan 8.210 nan 0.000 0.443 340 T N 0.163 114.718 114.554 0.002 0.000 2.995 340 T HA 0.131 4.481 4.350 0.000 0.000 0.269 340 T C 1.678 176.377 174.700 -0.001 0.000 1.091 340 T CA 1.268 63.367 62.100 -0.001 0.000 1.128 340 T CB -0.908 67.959 68.868 -0.002 0.000 0.891 340 T HN 0.901 nan 8.240 nan 0.000 0.492 341 G N 1.184 109.984 108.800 0.000 0.000 2.168 341 G HA2 -0.246 3.714 3.960 0.000 0.000 0.263 341 G HA3 -0.246 3.714 3.960 0.000 0.000 0.263 341 G C -0.106 174.794 174.900 -0.001 0.000 0.977 341 G CA 0.462 45.562 45.100 0.000 0.000 0.659 341 G HN 0.634 nan 8.290 nan 0.000 0.533 342 E N 0.878 121.078 120.200 -0.001 0.000 2.437 342 E HA 0.291 4.641 4.350 0.000 0.000 0.263 342 E C 0.593 177.193 176.600 -0.000 0.000 1.030 342 E CA 0.599 56.998 56.400 -0.002 0.000 0.934 342 E CB 0.320 30.019 29.700 -0.002 0.000 0.943 342 E HN 0.191 nan 8.360 nan 0.000 0.444 343 T N 3.536 118.089 114.554 -0.001 0.000 2.853 343 T HA 0.108 4.458 4.350 0.000 0.000 0.298 343 T C 0.404 175.105 174.700 0.001 0.000 0.978 343 T CA -0.257 61.843 62.100 0.000 0.000 1.152 343 T CB 0.115 68.983 68.868 -0.000 0.000 0.914 343 T HN 0.214 nan 8.240 nan 0.000 0.539 344 L N 3.065 124.290 121.223 0.002 0.000 2.439 344 L HA 0.581 4.921 4.340 0.000 0.000 0.269 344 L C 1.178 178.049 176.870 0.002 0.000 1.179 344 L CA -0.074 54.768 54.840 0.003 0.000 0.828 344 L CB 0.126 42.188 42.059 0.005 0.000 1.106 344 L HN 0.952 nan 8.230 nan 0.000 0.467 348 E N -0.489 119.720 120.200 0.014 0.000 2.442 348 E HA 0.887 5.237 4.350 0.000 0.000 0.261 348 E C -1.156 175.455 176.600 0.018 0.000 0.935 348 E CA -0.953 55.465 56.400 0.030 0.000 0.856 348 E CB 2.130 31.852 29.700 0.036 0.000 1.571 348 E HN 0.414 nan 8.360 nan 0.000 0.431 349 V N -0.459 119.468 119.914 0.023 0.000 3.260 349 V HA 0.033 4.154 4.120 0.000 0.000 0.276 349 V C -1.208 174.895 176.094 0.014 0.000 1.897 349 V CA -0.416 61.886 62.300 0.005 0.000 0.976 349 V CB 1.651 33.459 31.823 -0.024 0.000 1.228 349 V HN 0.796 nan 8.190 nan 0.000 0.477 350 N N -0.203 118.498 118.700 0.003 0.000 2.449 350 N HA 0.158 4.898 4.740 0.000 0.000 0.191 350 N C 1.054 176.566 175.510 0.004 0.000 1.161 350 N CA 0.789 53.846 53.050 0.012 0.000 0.863 350 N CB 0.448 38.940 38.487 0.009 0.000 0.980 350 N HN 0.763 nan 8.380 nan 0.000 0.458 351 G N -0.031 108.749 108.800 -0.034 0.000 2.599 351 G HA2 0.032 3.992 3.960 0.000 0.000 0.210 351 G HA3 0.032 3.992 3.960 0.000 0.000 0.210 351 G C 0.315 175.181 174.900 -0.058 0.000 1.177 351 G CA 0.263 45.305 45.100 -0.097 0.000 0.835 351 G HN 0.475 nan 8.290 nan 0.000 0.575 352 H N -2.622 116.474 119.070 0.043 0.000 2.837 352 H HA 0.443 4.999 4.556 0.000 0.000 0.256 352 H C -1.003 174.340 175.328 0.024 0.000 1.467 352 H CA -0.643 55.434 56.048 0.049 0.000 1.131 352 H CB 0.484 30.291 29.762 0.074 0.000 1.788 352 H HN 0.451 nan 8.280 nan 0.000 0.568 353 A N 1.290 124.304 122.820 0.322 0.000 2.340 353 A HA 0.566 4.886 4.320 0.000 0.000 0.268 353 A C -0.483 177.195 177.584 0.156 0.000 1.100 353 A CA -0.557 51.537 52.037 0.096 0.000 0.803 353 A CB 0.583 19.471 19.000 -0.187 0.000 1.043 353 A HN 0.505 nan 8.150 nan 0.000 0.488 354 L N 3.085 124.340 121.223 0.054 0.000 2.409 354 L HA 0.625 4.965 4.340 0.000 0.000 0.272 354 L C -1.405 175.453 176.870 -0.020 0.000 0.980 354 L CA -0.521 54.354 54.840 0.058 0.000 0.826 354 L CB 1.415 43.520 42.059 0.078 0.000 1.268 354 L HN 0.689 nan 8.230 nan 0.000 0.407 355 I N 4.554 125.112 120.570 -0.020 0.000 2.466 355 I HA 0.436 4.606 4.170 0.000 0.000 0.289 355 I C -0.477 175.642 176.117 0.003 0.000 1.026 355 I CA -0.683 60.600 61.300 -0.028 0.000 1.078 355 I CB 2.187 40.155 38.000 -0.053 0.000 1.249 355 I HN 0.520 nan 8.210 nan 0.000 0.429 356 R N 6.536 127.038 120.500 0.002 0.000 2.338 356 R HA 0.753 5.093 4.340 0.000 0.000 0.317 356 R C -1.221 175.085 176.300 0.009 0.000 0.968 356 R CA -0.616 55.489 56.100 0.009 0.000 0.849 356 R CB 1.496 31.799 30.300 0.005 0.000 1.128 356 R HN 0.446 nan 8.270 nan 0.000 0.448 357 L N -1.197 120.034 121.223 0.014 0.000 2.801 357 L HA 0.622 4.962 4.340 0.000 0.000 0.264 357 L C -0.772 176.107 176.870 0.015 0.000 1.086 357 L CA -0.790 54.058 54.840 0.014 0.000 0.920 357 L CB 1.821 43.889 42.059 0.015 0.000 1.529 357 L HN 0.330 nan 8.230 nan 0.000 0.399 358 S N -0.563 115.145 115.700 0.013 0.000 2.669 358 S HA 0.740 5.210 4.470 0.000 0.000 0.315 358 S C 0.791 175.398 174.600 0.012 0.000 1.106 358 S CA 0.006 58.214 58.200 0.013 0.000 1.107 358 S CB 1.122 64.329 63.200 0.010 0.000 0.990 358 S HN 1.182 nan 8.310 nan 0.000 0.471 359 A N 5.304 128.132 122.820 0.014 0.000 1.972 359 A HA -0.070 4.250 4.320 0.000 0.000 0.219 359 A C 2.134 179.723 177.584 0.009 0.000 1.169 359 A CA 1.353 53.397 52.037 0.012 0.000 0.635 359 A CB -0.451 18.556 19.000 0.013 0.000 0.810 359 A HN 0.851 nan 8.150 nan 0.000 0.446 360 R N -0.325 120.181 120.500 0.009 0.000 2.070 360 R HA -0.142 4.198 4.340 0.000 0.000 0.233 360 R C 2.340 178.644 176.300 0.006 0.000 1.137 360 R CA 2.273 58.377 56.100 0.008 0.000 0.945 360 R CB -0.506 29.799 30.300 0.008 0.000 0.845 360 R HN 0.642 nan 8.270 nan 0.000 0.430 361 T N -3.803 110.755 114.554 0.006 0.000 3.054 361 T HA 0.160 4.510 4.350 0.000 0.000 0.259 361 T C 1.369 176.072 174.700 0.005 0.000 1.092 361 T CA 0.829 62.932 62.100 0.005 0.000 1.121 361 T CB 0.425 69.296 68.868 0.005 0.000 0.912 361 T HN 0.495 nan 8.240 nan 0.000 0.489 362 G N 1.161 109.965 108.800 0.006 0.000 2.176 362 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 362 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 362 G C -0.240 174.664 174.900 0.006 0.000 0.979 362 G CA 0.022 45.125 45.100 0.005 0.000 0.641 362 G HN 0.656 nan 8.290 nan 0.000 0.530 363 E N 0.069 120.273 120.200 0.006 0.000 2.299 363 E HA 0.433 4.783 4.350 0.000 0.000 0.272 363 E C 1.316 177.921 176.600 0.008 0.000 1.043 363 E CA 0.743 57.146 56.400 0.006 0.000 0.895 363 E CB 0.518 30.221 29.700 0.006 0.000 1.011 363 E HN 1.317 nan 8.360 nan 0.000 0.432 364 G N 2.101 110.905 108.800 0.008 0.000 2.176 364 G HA2 -0.294 3.666 3.960 0.000 0.000 0.253 364 G HA3 -0.294 3.666 3.960 0.000 0.000 0.253 364 G C 0.889 175.796 174.900 0.012 0.000 0.979 364 G CA 0.204 45.310 45.100 0.009 0.000 0.641 364 G HN 0.458 nan 8.290 nan 0.000 0.530 365 V N 0.221 120.142 119.914 0.011 0.000 2.667 365 V HA -0.011 4.109 4.120 0.000 0.000 0.252 365 V C 2.334 178.437 176.094 0.015 0.000 1.065 365 V CA 2.443 64.751 62.300 0.013 0.000 1.083 365 V CB -0.198 31.630 31.823 0.009 0.000 0.692 365 V HN 0.432 nan 8.190 nan 0.000 0.468 366 D N -0.102 120.306 120.400 0.013 0.000 2.178 366 D HA -0.126 4.514 4.640 0.000 0.000 0.202 366 D C 2.076 178.389 176.300 0.021 0.000 0.974 366 D CA 0.899 54.907 54.000 0.014 0.000 0.841 366 D CB 0.034 40.839 40.800 0.010 0.000 0.953 366 D HN 0.224 nan 8.370 nan 0.000 0.478 367 V N 0.550 120.478 119.914 0.023 0.000 2.407 367 V HA -0.192 3.928 4.120 0.000 0.000 0.248 367 V C 2.204 178.331 176.094 0.055 0.000 1.055 367 V CA 1.058 63.377 62.300 0.031 0.000 1.049 367 V CB -0.323 31.511 31.823 0.018 0.000 0.662 367 V HN 0.263 nan 8.190 nan 0.000 0.455 368 L N 0.264 121.517 121.223 0.050 0.000 2.056 368 L HA -0.122 4.218 4.340 0.000 0.000 0.207 368 L C 2.576 179.497 176.870 0.085 0.000 1.078 368 L CA 1.858 56.748 54.840 0.082 0.000 0.749 368 L CB -0.654 41.438 42.059 0.055 0.000 0.901 368 L HN 0.164 nan 8.230 nan 0.000 0.433 369 R N -0.312 120.212 120.500 0.040 0.000 2.083 369 R HA -0.209 4.131 4.340 0.000 0.000 0.237 369 R C 2.292 178.597 176.300 0.008 0.000 1.137 369 R CA 1.682 57.789 56.100 0.013 0.000 0.951 369 R CB -0.877 29.425 30.300 0.004 0.000 0.851 369 R HN 0.596 nan 8.270 nan 0.000 0.434 370 N N 0.463 119.180 118.700 0.028 0.000 2.120 370 N HA -0.215 4.525 4.740 0.000 0.000 0.188 370 N C 1.884 177.414 175.510 0.034 0.000 1.024 370 N CA 1.435 54.498 53.050 0.022 0.000 0.852 370 N CB -0.028 38.477 38.487 0.031 0.000 1.003 370 N HN 0.302 nan 8.380 nan 0.000 0.424 371 H N 0.917 119.973 119.070 -0.024 0.000 2.353 371 H HA 0.023 4.579 4.556 0.000 0.000 0.300 371 H C 2.247 177.551 175.328 -0.039 0.000 1.090 371 H CA 1.476 57.509 56.048 -0.025 0.000 1.327 371 H CB -0.347 29.407 29.762 -0.013 0.000 1.383 371 H HN 0.167 nan 8.280 nan 0.000 0.508 372 L N 0.182 121.288 121.223 -0.194 0.000 2.027 372 L HA -0.151 4.189 4.340 0.000 0.000 0.206 372 L C 2.782 179.529 176.870 -0.206 0.000 1.074 372 L CA 1.558 56.248 54.840 -0.250 0.000 0.745 372 L CB -0.518 41.471 42.059 -0.117 0.000 0.898 372 L HN 0.272 nan 8.230 nan 0.000 0.433 373 K N 0.539 120.855 120.400 -0.141 0.000 2.009 373 K HA -0.236 4.084 4.320 0.000 0.000 0.210 373 K C 1.995 178.479 176.600 -0.194 0.000 1.049 373 K CA 1.782 57.984 56.287 -0.141 0.000 0.929 373 K CB -0.235 32.207 32.500 -0.097 0.000 0.714 373 K HN 0.391 nan 8.250 nan 0.000 0.440 374 Q N 0.926 120.620 119.800 -0.177 0.000 2.112 374 Q HA -0.128 4.212 4.340 0.000 0.000 0.206 374 Q C 1.330 177.200 176.000 -0.217 0.000 0.987 374 Q CA 1.510 57.195 55.803 -0.197 0.000 0.858 374 Q CB -0.225 28.458 28.738 -0.091 0.000 0.905 374 Q HN 0.455 nan 8.270 nan 0.000 0.420 378 F N 0.533 120.481 119.950 -0.004 0.000 2.622 378 F HA 0.288 4.815 4.527 0.000 0.000 0.288 378 F C 0.680 176.480 175.800 0.000 0.000 1.120 378 F CA -0.164 57.836 58.000 -0.001 0.000 1.423 378 F CB 0.490 39.491 39.000 0.001 0.000 1.127 378 F HN 0.054 nan 8.300 nan 0.000 0.588 379 D N 0.701 121.190 120.400 0.148 0.000 2.458 379 D HA 0.032 4.672 4.640 0.000 0.000 0.243 379 D C 1.245 177.580 176.300 0.059 0.000 1.146 379 D CA 0.638 54.694 54.000 0.093 0.000 0.877 379 D CB 1.082 41.921 40.800 0.066 0.000 1.176 379 D HN 0.179 nan 8.370 nan 0.000 0.461 380 T N -1.781 112.806 114.554 0.055 0.000 3.084 380 T HA 0.033 4.383 4.350 0.000 0.000 0.270 380 T C 0.649 175.368 174.700 0.032 0.000 1.008 380 T CA -0.675 61.449 62.100 0.040 0.000 0.900 380 T CB 0.056 68.951 68.868 0.044 0.000 1.084 380 T HN 0.369 nan 8.240 nan 0.000 0.538 384 G N 0.000 108.819 108.800 0.032 0.000 5.446 384 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 384 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 384 G CA 0.000 45.124 45.100 0.040 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925