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 1nc7_1_B DATA FIRST_RESID 2 DATA SEQUENCE NGARKWFFPD GYIPNGKRGY LVSHESLCIX NTGDETAKIR ITFLFEDSKP DATA SEQUENCE VVHEVEISPX KSLHLRLDKL GIPKCKPYSI XAESNVPVVX QLSRLDVGKN DATA SEQUENCE HYTLXTTIGY WEEGS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.513 175.510 0.005 0.000 1.280 2 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 G N 0.143 108.941 108.800 -0.004 0.000 2.384 3 G HA2 0.444 4.403 3.960 -0.001 0.000 0.204 3 G HA3 0.444 4.403 3.960 -0.001 0.000 0.204 3 G C -1.428 173.507 174.900 0.058 0.000 1.237 3 G CA -0.235 44.898 45.100 0.055 0.000 1.060 3 G HN 0.701 nan 8.290 nan 0.000 0.514 4 A N -1.157 121.784 122.820 0.203 0.000 2.527 4 A HA 0.875 5.194 4.320 -0.001 0.000 0.293 4 A C 0.723 178.410 177.584 0.170 0.000 1.117 4 A CA 0.154 52.225 52.037 0.057 0.000 0.723 4 A CB 1.540 20.386 19.000 -0.257 0.000 1.313 4 A HN 0.868 nan 8.150 nan 0.000 0.411 5 R N -0.305 120.225 120.500 0.050 0.000 2.280 5 R HA 0.129 4.468 4.340 -0.001 0.000 0.195 5 R C -0.406 175.928 176.300 0.057 0.000 0.935 5 R CA 0.723 56.872 56.100 0.083 0.000 1.033 5 R CB 0.154 30.482 30.300 0.048 0.000 0.964 5 R HN 0.538 nan 8.270 nan 0.000 0.489 6 K N -0.027 120.321 120.400 -0.087 0.000 2.443 6 K HA 0.261 4.580 4.320 -0.001 0.000 0.252 6 K C -1.560 174.756 176.600 -0.474 0.000 0.933 6 K CA -0.493 55.691 56.287 -0.172 0.000 0.792 6 K CB 1.929 34.414 32.500 -0.025 0.000 1.185 6 K HN -0.147 nan 8.250 nan 0.000 0.425 7 W N 2.405 123.449 121.300 -0.427 0.000 2.915 7 W HA 0.510 5.168 4.660 -0.003 0.000 0.337 7 W C -0.886 175.207 176.519 -0.711 0.000 1.102 7 W CA -0.442 56.707 57.345 -0.327 0.000 1.224 7 W CB 1.248 30.664 29.460 -0.074 0.000 1.416 7 W HN 0.372 nan 8.180 nan 0.000 0.503 8 F N 2.396 122.319 119.950 -0.044 0.000 2.556 8 F HA 0.592 5.119 4.527 -0.000 0.000 0.314 8 F C -0.890 174.677 175.800 -0.389 0.000 1.106 8 F CA -1.025 56.939 58.000 -0.061 0.000 0.911 8 F CB 1.350 40.399 39.000 0.081 0.000 1.190 8 F HN -0.028 nan 8.300 nan 0.000 0.448 9 F N 3.218 123.333 119.950 0.276 0.000 2.610 9 F HA 0.389 4.914 4.527 -0.002 0.000 0.355 9 F C -2.106 173.764 175.800 0.116 0.000 1.140 9 F CA -1.836 56.273 58.000 0.183 0.000 1.037 9 F CB 1.525 40.605 39.000 0.133 0.000 1.287 9 F HN 0.205 nan 8.300 nan 0.000 0.457 10 P HA -0.130 nan 4.420 nan 0.000 0.219 10 P C 0.128 177.463 177.300 0.058 0.000 1.150 10 P CA 1.187 64.351 63.100 0.107 0.000 0.814 10 P CB 0.301 32.029 31.700 0.047 0.000 0.787 11 D N 0.268 120.705 120.400 0.063 0.000 2.500 11 D HA 0.301 4.940 4.640 -0.001 0.000 0.219 11 D C -0.101 176.132 176.300 -0.111 0.000 1.137 11 D CA -0.305 53.684 54.000 -0.019 0.000 0.946 11 D CB -0.502 40.300 40.800 0.003 0.000 1.022 11 D HN -0.078 nan 8.370 nan 0.000 0.518 12 G N 2.167 110.755 108.800 -0.353 0.000 2.415 12 G HA2 0.510 4.470 3.960 -0.001 0.000 0.327 12 G HA3 0.510 4.470 3.960 -0.001 0.000 0.327 12 G C -1.628 172.756 174.900 -0.859 0.000 1.182 12 G CA -0.596 43.950 45.100 -0.923 0.000 0.924 12 G HN 0.317 nan 8.290 nan 0.000 0.470 13 Y N 2.591 122.561 120.300 -0.549 0.000 2.294 13 Y HA 0.302 4.852 4.550 -0.000 0.000 0.316 13 Y C -1.416 174.529 175.900 0.076 0.000 1.265 13 Y CA -1.179 56.855 58.100 -0.110 0.000 1.149 13 Y CB 1.126 39.538 38.460 -0.081 0.000 1.293 13 Y HN 0.429 nan 8.280 nan 0.000 0.416 14 I N 8.581 129.038 120.570 -0.187 0.000 2.291 14 I HA 0.318 4.487 4.170 -0.001 0.000 0.290 14 I C -2.349 173.561 176.117 -0.346 0.000 1.050 14 I CA -2.481 58.739 61.300 -0.133 0.000 1.245 14 I CB 0.652 38.632 38.000 -0.034 0.000 1.405 14 I HN 0.436 nan 8.210 nan 0.000 0.478 15 P HA 0.140 nan 4.420 nan 0.000 0.272 15 P C 0.485 177.767 177.300 -0.031 0.000 1.240 15 P CA -0.147 62.943 63.100 -0.017 0.000 0.791 15 P CB 0.636 32.416 31.700 0.132 0.000 0.978 16 N N -0.236 118.470 118.700 0.010 0.000 2.205 16 N HA 0.055 4.794 4.740 -0.001 0.000 0.201 16 N C 0.562 176.085 175.510 0.023 0.000 1.128 16 N CA -0.075 52.977 53.050 0.004 0.000 0.867 16 N CB -0.101 38.386 38.487 0.001 0.000 0.996 16 N HN 0.389 nan 8.380 nan 0.000 0.503 17 G N 0.812 109.640 108.800 0.047 0.000 2.539 17 G HA2 0.409 4.368 3.960 -0.001 0.000 0.258 17 G HA3 0.409 4.368 3.960 -0.001 0.000 0.258 17 G C -0.432 174.453 174.900 -0.025 0.000 1.202 17 G CA -0.426 44.691 45.100 0.028 0.000 0.851 17 G HN 0.500 nan 8.290 nan 0.000 0.556 18 K N -0.523 119.848 120.400 -0.048 0.000 2.533 18 K HA 0.708 5.027 4.320 -0.001 0.000 0.272 18 K C -1.118 175.434 176.600 -0.080 0.000 0.985 18 K CA -1.175 55.077 56.287 -0.060 0.000 0.876 18 K CB 2.247 34.726 32.500 -0.036 0.000 1.452 18 K HN 0.493 nan 8.250 nan 0.000 0.439 19 R N 0.917 121.375 120.500 -0.069 0.000 2.539 19 R HA 0.353 4.692 4.340 -0.001 0.000 0.295 19 R C 0.113 176.378 176.300 -0.057 0.000 1.138 19 R CA 0.553 56.619 56.100 -0.056 0.000 0.936 19 R CB 0.946 31.233 30.300 -0.021 0.000 1.182 19 R HN 1.047 nan 8.270 nan 0.000 0.459 20 G N 3.080 111.805 108.800 -0.124 0.000 2.561 20 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.289 20 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.289 20 G C -0.129 174.575 174.900 -0.327 0.000 1.169 20 G CA 0.660 45.619 45.100 -0.235 0.000 0.980 20 G HN 0.615 nan 8.290 nan 0.000 0.550 21 Y N 0.097 120.403 120.300 0.011 0.000 2.457 21 Y HA 0.549 5.098 4.550 -0.002 0.000 0.263 21 Y C 1.297 177.202 175.900 0.009 0.000 1.164 21 Y CA 0.102 58.206 58.100 0.006 0.000 1.274 21 Y CB 0.380 38.842 38.460 0.004 0.000 1.097 21 Y HN 0.400 nan 8.280 nan 0.000 0.523 22 L N 1.871 123.161 121.223 0.110 0.000 2.260 22 L HA 0.452 4.791 4.340 -0.001 0.000 0.289 22 L C -0.173 176.721 176.870 0.040 0.000 1.057 22 L CA -0.969 53.922 54.840 0.084 0.000 0.811 22 L CB 0.224 42.330 42.059 0.078 0.000 1.184 22 L HN -0.016 nan 8.230 nan 0.000 0.429 23 V N 1.998 121.957 119.914 0.074 0.000 2.630 23 V HA 0.669 4.788 4.120 -0.001 0.000 0.305 23 V C 0.442 176.600 176.094 0.107 0.000 1.046 23 V CA -0.687 61.648 62.300 0.060 0.000 0.934 23 V CB 1.450 33.308 31.823 0.059 0.000 1.003 23 V HN 0.786 nan 8.190 nan 0.000 0.451 24 S N 3.061 118.772 115.700 0.018 0.000 2.568 24 S HA 0.483 4.952 4.470 -0.001 0.000 0.282 24 S C -0.198 174.435 174.600 0.056 0.000 1.338 24 S CA 0.494 58.670 58.200 -0.039 0.000 1.045 24 S CB -0.250 62.936 63.200 -0.023 0.000 0.873 24 S HN 1.403 nan 8.310 nan 0.000 0.516 25 H N -0.779 118.276 119.070 -0.026 0.000 2.887 25 H HA 0.632 5.187 4.556 -0.001 0.000 0.290 25 H C -1.621 173.710 175.328 0.006 0.000 1.429 25 H CA -1.078 54.964 56.048 -0.011 0.000 1.137 25 H CB 0.726 30.477 29.762 -0.017 0.000 1.824 25 H HN 0.475 nan 8.280 nan 0.000 0.520 26 E N 0.236 120.550 120.200 0.189 0.000 2.266 26 E HA 0.579 4.928 4.350 -0.001 0.000 0.268 26 E C -1.160 175.552 176.600 0.188 0.000 0.879 26 E CA -1.254 55.220 56.400 0.122 0.000 0.762 26 E CB 2.493 32.263 29.700 0.118 0.000 1.199 26 E HN 0.515 nan 8.360 nan 0.000 0.422 27 S N 1.996 117.762 115.700 0.109 0.000 2.552 27 S HA 0.298 4.767 4.470 -0.001 0.000 0.314 27 S C -0.939 173.605 174.600 -0.094 0.000 1.099 27 S CA -0.652 57.578 58.200 0.050 0.000 1.070 27 S CB 0.742 63.995 63.200 0.089 0.000 0.998 27 S HN 0.338 nan 8.310 nan 0.000 0.474 28 L N 4.527 125.684 121.223 -0.110 0.000 2.268 28 L HA 0.475 4.814 4.340 -0.001 0.000 0.289 28 L C -0.852 175.888 176.870 -0.217 0.000 1.064 28 L CA -0.271 54.436 54.840 -0.222 0.000 0.824 28 L CB -0.471 41.495 42.059 -0.155 0.000 1.202 28 L HN 0.693 nan 8.230 nan 0.000 0.433 29 C N 6.203 125.317 119.300 -0.310 0.000 2.347 29 C HA 0.608 5.067 4.460 -0.001 0.000 0.353 29 C C 0.609 175.434 174.990 -0.275 0.000 1.273 29 C CA -0.794 58.006 59.018 -0.363 0.000 1.861 29 C CB -0.680 26.703 27.740 -0.594 0.000 2.420 29 C HN 0.750 nan 8.230 nan 0.000 0.542 33 T N -0.596 113.948 114.554 -0.017 0.000 3.105 33 T HA 0.389 4.738 4.350 -0.001 0.000 0.253 33 T C 0.960 175.656 174.700 -0.007 0.000 1.047 33 T CA 0.326 62.418 62.100 -0.013 0.000 0.944 33 T CB 0.102 68.960 68.868 -0.017 0.000 1.016 33 T HN 0.394 nan 8.240 nan 0.000 0.544 34 G N 0.402 109.200 108.800 -0.003 0.000 2.525 34 G HA2 0.398 4.357 3.960 -0.001 0.000 0.287 34 G HA3 0.398 4.357 3.960 -0.001 0.000 0.287 34 G C -0.053 174.848 174.900 0.001 0.000 1.350 34 G CA -0.496 44.605 45.100 0.001 0.000 1.039 34 G HN 0.258 nan 8.290 nan 0.000 0.513 35 D N -0.559 119.843 120.400 0.002 0.000 2.398 35 D HA 0.110 4.750 4.640 -0.001 0.000 0.210 35 D C 0.184 176.486 176.300 0.003 0.000 1.094 35 D CA 0.427 54.428 54.000 0.002 0.000 0.839 35 D CB 0.990 41.791 40.800 0.002 0.000 0.963 35 D HN 0.468 nan 8.370 nan 0.000 0.506 36 E N 0.351 120.554 120.200 0.005 0.000 2.212 36 E HA 0.315 4.665 4.350 -0.001 0.000 0.268 36 E C -0.509 176.095 176.600 0.007 0.000 0.902 36 E CA -0.541 55.863 56.400 0.007 0.000 0.779 36 E CB 1.833 31.538 29.700 0.009 0.000 1.172 36 E HN -0.247 nan 8.360 nan 0.000 0.409 37 T N 1.650 116.208 114.554 0.007 0.000 2.916 37 T HA 0.281 4.630 4.350 -0.001 0.000 0.303 37 T C -0.168 174.538 174.700 0.011 0.000 1.025 37 T CA -0.253 61.851 62.100 0.007 0.000 1.142 37 T CB 0.584 69.456 68.868 0.007 0.000 0.947 37 T HN 0.498 nan 8.240 nan 0.000 0.544 38 A N 3.548 126.375 122.820 0.011 0.000 2.290 38 A HA 0.540 4.859 4.320 -0.001 0.000 0.310 38 A C 0.139 177.733 177.584 0.017 0.000 1.202 38 A CA -0.696 51.351 52.037 0.016 0.000 0.837 38 A CB 0.503 19.512 19.000 0.015 0.000 1.139 38 A HN 0.770 nan 8.150 nan 0.000 0.509 39 K N 3.606 124.018 120.400 0.021 0.000 2.293 39 K HA 0.605 4.924 4.320 -0.001 0.000 0.267 39 K C -1.410 175.206 176.600 0.027 0.000 1.010 39 K CA -0.255 56.046 56.287 0.023 0.000 0.875 39 K CB 0.467 32.980 32.500 0.021 0.000 1.106 39 K HN 0.688 nan 8.250 nan 0.000 0.450 40 I N 4.229 124.816 120.570 0.028 0.000 2.406 40 I HA 0.352 4.522 4.170 -0.001 0.000 0.290 40 I C -0.165 175.972 176.117 0.033 0.000 0.999 40 I CA -0.975 60.343 61.300 0.029 0.000 1.124 40 I CB 1.853 39.867 38.000 0.024 0.000 1.289 40 I HN 0.507 nan 8.210 nan 0.000 0.441 41 R N 7.272 127.787 120.500 0.025 0.000 2.229 41 R HA 0.588 4.927 4.340 -0.001 0.000 0.332 41 R C -1.236 175.063 176.300 -0.000 0.000 0.989 41 R CA -0.440 55.677 56.100 0.027 0.000 0.842 41 R CB 0.737 31.051 30.300 0.022 0.000 1.119 41 R HN 0.629 nan 8.270 nan 0.000 0.456 42 I N 4.380 124.957 120.570 0.012 0.000 2.328 42 I HA 0.196 4.366 4.170 -0.001 0.000 0.287 42 I C -0.231 175.795 176.117 -0.151 0.000 1.012 42 I CA -0.542 60.693 61.300 -0.110 0.000 1.195 42 I CB 1.984 39.915 38.000 -0.114 0.000 1.350 42 I HN 0.539 nan 8.210 nan 0.000 0.464 43 T N 6.405 120.830 114.554 -0.216 0.000 2.767 43 T HA 0.476 4.825 4.350 -0.001 0.000 0.288 43 T C -0.434 174.089 174.700 -0.295 0.000 0.963 43 T CA -0.178 61.852 62.100 -0.118 0.000 1.019 43 T CB 0.395 69.249 68.868 -0.025 0.000 0.923 43 T HN 0.106 nan 8.240 nan 0.000 0.468 44 F N 3.143 123.099 119.950 0.011 0.000 2.404 44 F HA 0.499 5.024 4.527 -0.004 0.000 0.354 44 F C 0.206 175.821 175.800 -0.307 0.000 1.122 44 F CA -1.003 56.896 58.000 -0.168 0.000 1.080 44 F CB 0.839 39.684 39.000 -0.260 0.000 1.131 44 F HN 0.206 nan 8.300 nan 0.000 0.471 45 L N 3.934 125.039 121.223 -0.197 0.000 2.325 45 L HA 0.580 4.920 4.340 -0.001 0.000 0.278 45 L C -0.781 175.848 176.870 -0.402 0.000 1.023 45 L CA -0.665 54.082 54.840 -0.155 0.000 0.811 45 L CB 1.402 43.469 42.059 0.013 0.000 1.249 45 L HN 0.463 nan 8.230 nan 0.000 0.431 46 F N -0.399 119.671 119.950 0.200 0.000 2.661 46 F HA 0.351 4.876 4.527 -0.003 0.000 0.347 46 F C 1.333 177.216 175.800 0.138 0.000 1.086 46 F CA -0.676 57.438 58.000 0.189 0.000 1.016 46 F CB 1.046 40.139 39.000 0.154 0.000 1.368 46 F HN 0.453 nan 8.300 nan 0.000 0.505 47 E N -0.253 120.148 120.200 0.335 0.000 2.112 47 E HA -0.073 4.276 4.350 -0.001 0.000 0.190 47 E C -0.233 176.465 176.600 0.164 0.000 0.979 47 E CA 1.183 57.702 56.400 0.199 0.000 0.814 47 E CB 0.185 29.984 29.700 0.165 0.000 0.762 47 E HN 0.474 nan 8.360 nan 0.000 0.460 48 D N -0.210 120.294 120.400 0.173 0.000 2.712 48 D HA 0.209 4.848 4.640 -0.001 0.000 0.300 48 D C -0.777 175.583 176.300 0.100 0.000 1.521 48 D CA 0.110 54.179 54.000 0.115 0.000 0.790 48 D CB 1.166 42.014 40.800 0.079 0.000 1.155 48 D HN -0.137 nan 8.370 nan 0.000 0.456 49 S N -0.047 115.744 115.700 0.152 0.000 2.595 49 S HA 0.415 4.884 4.470 -0.001 0.000 0.281 49 S C -0.005 174.714 174.600 0.197 0.000 1.117 49 S CA -0.773 57.483 58.200 0.094 0.000 0.873 49 S CB 2.762 65.909 63.200 -0.087 0.000 1.108 49 S HN -0.064 nan 8.310 nan 0.000 0.477 50 K N 1.116 121.602 120.400 0.144 0.000 2.138 50 K HA 0.376 4.695 4.320 -0.001 0.000 0.251 50 K C -2.511 174.267 176.600 0.296 0.000 1.015 50 K CA -1.567 54.827 56.287 0.179 0.000 0.917 50 K CB -0.125 32.439 32.500 0.107 0.000 1.021 50 K HN 0.287 nan 8.250 nan 0.000 0.485 51 P HA 0.039 nan 4.420 nan 0.000 0.269 51 P C -1.116 176.359 177.300 0.292 0.000 1.215 51 P CA -0.252 63.022 63.100 0.291 0.000 0.780 51 P CB 0.591 32.397 31.700 0.177 0.000 0.898 52 V N 2.659 122.799 119.914 0.378 0.000 2.588 52 V HA 0.357 4.476 4.120 -0.001 0.000 0.304 52 V C -0.235 176.069 176.094 0.349 0.000 1.042 52 V CA -0.614 61.878 62.300 0.321 0.000 0.877 52 V CB 2.306 34.361 31.823 0.387 0.000 0.996 52 V HN 0.196 nan 8.190 nan 0.000 0.425 53 V N 4.132 124.154 119.914 0.180 0.000 2.448 53 V HA 0.567 4.686 4.120 -0.001 0.000 0.295 53 V C -0.683 175.440 176.094 0.049 0.000 1.025 53 V CA -0.614 61.787 62.300 0.168 0.000 0.859 53 V CB 1.673 33.545 31.823 0.081 0.000 0.988 53 V HN 0.942 nan 8.190 nan 0.000 0.431 54 H N 1.720 120.905 119.070 0.192 0.000 2.737 54 H HA 0.730 5.288 4.556 0.004 0.000 0.358 54 H C -0.546 174.839 175.328 0.094 0.000 1.187 54 H CA -0.641 55.500 56.048 0.154 0.000 1.221 54 H CB 1.855 31.756 29.762 0.231 0.000 1.799 54 H HN 0.718 nan 8.280 nan 0.000 0.568 55 E N 1.252 121.567 120.200 0.192 0.000 2.292 55 E HA 0.552 4.902 4.350 -0.001 0.000 0.272 55 E C -1.552 175.107 176.600 0.099 0.000 0.881 55 E CA -0.922 55.544 56.400 0.110 0.000 0.754 55 E CB 1.807 31.545 29.700 0.064 0.000 1.201 55 E HN 0.421 nan 8.360 nan 0.000 0.425 56 V N -0.014 119.942 119.914 0.069 0.000 3.159 56 V HA 0.704 4.823 4.120 -0.001 0.000 0.308 56 V C -1.077 175.037 176.094 0.033 0.000 1.190 56 V CA -0.742 61.589 62.300 0.051 0.000 1.037 56 V CB 2.026 33.877 31.823 0.046 0.000 1.060 56 V HN 0.778 nan 8.190 nan 0.000 0.437 57 E N 1.202 121.416 120.200 0.024 0.000 2.317 57 E HA 0.707 5.057 4.350 -0.001 0.000 0.270 57 E C -1.515 175.091 176.600 0.010 0.000 0.885 57 E CA -0.716 55.694 56.400 0.017 0.000 0.760 57 E CB 3.170 32.879 29.700 0.016 0.000 1.227 57 E HN 0.849 nan 8.360 nan 0.000 0.434 58 I N 1.349 121.923 120.570 0.007 0.000 2.512 58 I HA 0.290 4.459 4.170 -0.001 0.000 0.287 58 I C -0.776 175.342 176.117 0.001 0.000 1.069 58 I CA -0.297 61.004 61.300 0.002 0.000 1.056 58 I CB 1.577 39.574 38.000 -0.005 0.000 1.229 58 I HN 0.446 nan 8.210 nan 0.000 0.429 59 S N 7.483 123.183 115.700 0.000 0.000 2.589 59 S HA 0.335 4.804 4.470 -0.001 0.000 0.265 59 S C -2.305 172.294 174.600 -0.002 0.000 1.342 59 S CA -0.639 57.561 58.200 -0.001 0.000 1.005 59 S CB 0.453 63.652 63.200 -0.002 0.000 0.909 59 S HN 0.502 nan 8.310 nan 0.000 0.555 63 S N 0.567 116.272 115.700 0.009 0.000 2.578 63 S HA 0.825 5.294 4.470 -0.001 0.000 0.301 63 S C -1.496 173.140 174.600 0.060 0.000 1.091 63 S CA -0.667 57.558 58.200 0.042 0.000 1.032 63 S CB 0.807 64.050 63.200 0.072 0.000 1.064 63 S HN 0.427 nan 8.310 nan 0.000 0.508 64 L N 4.198 125.484 121.223 0.106 0.000 2.541 64 L HA 0.471 4.810 4.340 -0.001 0.000 0.266 64 L C -1.493 175.477 176.870 0.166 0.000 0.966 64 L CA -0.050 54.849 54.840 0.097 0.000 0.871 64 L CB 1.497 43.573 42.059 0.028 0.000 1.232 64 L HN 0.885 nan 8.230 nan 0.000 0.408 65 H N 5.856 124.900 119.070 -0.044 0.000 2.746 65 H HA 0.307 4.862 4.556 -0.002 0.000 0.269 65 H C -0.685 174.617 175.328 -0.043 0.000 1.248 65 H CA -0.911 55.111 56.048 -0.044 0.000 1.258 65 H CB 1.422 31.164 29.762 -0.033 0.000 1.441 65 H HN 0.443 nan 8.280 nan 0.000 0.508 66 L N 4.487 125.731 121.223 0.036 0.000 2.369 66 L HA 0.108 4.447 4.340 -0.001 0.000 0.279 66 L C 0.275 177.149 176.870 0.006 0.000 1.108 66 L CA -0.269 54.579 54.840 0.012 0.000 0.852 66 L CB 0.260 42.320 42.059 0.002 0.000 1.169 66 L HN 0.405 nan 8.230 nan 0.000 0.452 67 R N 6.311 126.804 120.500 -0.012 0.000 2.291 67 R HA 0.140 4.479 4.340 -0.001 0.000 0.333 67 R C 0.833 177.117 176.300 -0.026 0.000 1.082 67 R CA -0.044 56.037 56.100 -0.031 0.000 0.948 67 R CB 0.327 30.571 30.300 -0.094 0.000 1.009 67 R HN 0.814 nan 8.270 nan 0.000 0.460 68 L N 1.740 122.971 121.223 0.014 0.000 2.376 68 L HA -0.139 4.200 4.340 -0.001 0.000 0.219 68 L C 1.521 178.340 176.870 -0.085 0.000 1.133 68 L CA 0.918 55.747 54.840 -0.019 0.000 0.816 68 L CB -0.225 41.891 42.059 0.095 0.000 0.933 68 L HN 0.520 nan 8.230 nan 0.000 0.449 69 D N 0.110 120.492 120.400 -0.030 0.000 2.363 69 D HA -0.135 4.504 4.640 -0.001 0.000 0.226 69 D C 0.995 177.250 176.300 -0.074 0.000 1.020 69 D CA 0.503 54.478 54.000 -0.042 0.000 0.892 69 D CB 0.027 40.839 40.800 0.020 0.000 0.900 69 D HN 0.314 nan 8.370 nan 0.000 0.531 70 K N 0.262 120.607 120.400 -0.092 0.000 2.514 70 K HA 0.303 4.622 4.320 -0.001 0.000 0.207 70 K C 0.951 177.486 176.600 -0.109 0.000 1.035 70 K CA -0.137 56.100 56.287 -0.084 0.000 1.113 70 K CB 0.878 33.338 32.500 -0.066 0.000 0.846 70 K HN 0.086 nan 8.250 nan 0.000 0.491 71 L N -0.373 120.739 121.223 -0.186 0.000 2.808 71 L HA 0.238 4.577 4.340 -0.001 0.000 0.246 71 L C 0.938 177.711 176.870 -0.162 0.000 1.153 71 L CA 0.033 54.716 54.840 -0.263 0.000 0.956 71 L CB 0.571 42.246 42.059 -0.641 0.000 1.270 71 L HN 0.438 nan 8.230 nan 0.000 0.528 72 G N 0.691 109.414 108.800 -0.129 0.000 2.157 72 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.248 72 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.248 72 G C 0.265 175.086 174.900 -0.132 0.000 0.979 72 G CA -0.422 44.626 45.100 -0.087 0.000 0.650 72 G HN 0.142 nan 8.290 nan 0.000 0.529 73 I N 1.658 122.093 120.570 -0.225 0.000 2.533 73 I HA 0.222 4.392 4.170 -0.001 0.000 0.284 73 I C -1.518 174.507 176.117 -0.154 0.000 1.109 73 I CA -2.521 58.629 61.300 -0.250 0.000 1.412 73 I CB 0.112 37.829 38.000 -0.472 0.000 1.396 73 I HN -0.102 nan 8.210 nan 0.000 0.543 74 P HA 0.071 nan 4.420 nan 0.000 0.264 74 P C -0.259 177.002 177.300 -0.065 0.000 1.193 74 P CA -0.003 63.043 63.100 -0.090 0.000 0.763 74 P CB 0.440 32.078 31.700 -0.103 0.000 0.810 75 K N 1.632 121.984 120.400 -0.079 0.000 2.219 75 K HA 0.114 4.434 4.320 -0.001 0.000 0.258 75 K C 0.209 176.715 176.600 -0.157 0.000 1.008 75 K CA -0.277 55.938 56.287 -0.120 0.000 0.928 75 K CB 0.081 32.525 32.500 -0.094 0.000 0.983 75 K HN 0.526 nan 8.250 nan 0.000 0.484 76 C N 1.107 120.176 119.300 -0.385 0.000 4.268 76 C HA -0.135 4.324 4.460 -0.001 0.000 0.299 76 C C 0.200 175.169 174.990 -0.035 0.000 1.429 76 C CA 0.701 59.462 59.018 -0.428 0.000 2.018 76 C CB -2.204 25.514 27.740 -0.038 0.000 1.277 76 C HN 0.772 nan 8.230 nan 0.000 0.767 77 K N 0.537 120.928 120.400 -0.015 0.000 2.535 77 K HA 0.445 4.765 4.320 -0.001 0.000 0.253 77 K C -2.665 174.216 176.600 0.469 0.000 0.953 77 K CA -1.572 54.869 56.287 0.256 0.000 0.863 77 K CB 1.496 34.115 32.500 0.197 0.000 1.111 77 K HN -0.067 nan 8.250 nan 0.000 0.431 78 P HA 0.016 nan 4.420 nan 0.000 0.266 78 P C -1.456 176.094 177.300 0.417 0.000 1.195 78 P CA 0.292 63.628 63.100 0.394 0.000 0.768 78 P CB 0.137 31.981 31.700 0.240 0.000 0.838 79 Y N -1.142 119.270 120.300 0.187 0.000 2.744 79 Y HA 0.782 5.333 4.550 0.001 0.000 0.330 79 Y C -1.056 174.863 175.900 0.033 0.000 1.263 79 Y CA -1.117 56.985 58.100 0.002 0.000 1.065 79 Y CB 0.518 38.869 38.460 -0.181 0.000 1.306 79 Y HN 0.193 nan 8.280 nan 0.000 0.459 80 S N 0.682 116.497 115.700 0.191 0.000 2.595 80 S HA 0.793 5.262 4.470 -0.001 0.000 0.281 80 S C -1.025 173.703 174.600 0.214 0.000 1.117 80 S CA -0.734 57.561 58.200 0.158 0.000 0.873 80 S CB 1.655 64.916 63.200 0.103 0.000 1.108 80 S HN 0.620 nan 8.310 nan 0.000 0.477 84 E N 1.005 121.174 120.200 -0.051 0.000 2.191 84 E HA 0.589 4.938 4.350 -0.001 0.000 0.263 84 E C -0.651 175.966 176.600 0.028 0.000 0.881 84 E CA -0.541 55.851 56.400 -0.013 0.000 0.757 84 E CB 2.145 31.837 29.700 -0.014 0.000 1.147 84 E HN 0.548 nan 8.360 nan 0.000 0.414 85 S N 1.643 117.377 115.700 0.057 0.000 2.568 85 S HA 0.178 4.647 4.470 -0.001 0.000 0.302 85 S C 0.770 175.399 174.600 0.048 0.000 1.082 85 S CA -0.748 57.486 58.200 0.058 0.000 1.009 85 S CB 0.746 63.996 63.200 0.084 0.000 1.069 85 S HN 0.673 nan 8.310 nan 0.000 0.500 86 N N 1.973 120.695 118.700 0.038 0.000 2.457 86 N HA -0.033 4.706 4.740 -0.001 0.000 0.180 86 N C 0.450 175.980 175.510 0.033 0.000 1.050 86 N CA 0.886 53.955 53.050 0.032 0.000 0.906 86 N CB -0.521 37.981 38.487 0.025 0.000 0.968 86 N HN 0.488 nan 8.380 nan 0.000 0.445 87 V N -4.240 115.697 119.914 0.040 0.000 3.078 87 V HA 0.661 4.780 4.120 -0.001 0.000 0.311 87 V C -3.115 173.014 176.094 0.059 0.000 1.138 87 V CA -2.671 59.653 62.300 0.039 0.000 1.007 87 V CB 1.806 33.646 31.823 0.028 0.000 1.045 87 V HN -0.282 nan 8.190 nan 0.000 0.432 88 P HA 0.365 nan 4.420 nan 0.000 0.264 88 P C -0.433 176.920 177.300 0.089 0.000 1.193 88 P CA 0.358 63.510 63.100 0.087 0.000 0.763 88 P CB 0.803 32.537 31.700 0.056 0.000 0.810 89 V N 1.053 121.062 119.914 0.158 0.000 3.181 89 V HA 0.751 4.870 4.120 -0.001 0.000 0.307 89 V C -0.634 175.486 176.094 0.044 0.000 1.310 89 V CA -0.815 61.519 62.300 0.056 0.000 1.067 89 V CB 1.959 33.775 31.823 -0.011 0.000 1.081 89 V HN 0.203 nan 8.190 nan 0.000 0.453 93 L N 2.086 123.095 121.223 -0.357 0.000 2.333 93 L HA 0.763 5.102 4.340 -0.001 0.000 0.280 93 L C -1.495 175.278 176.870 -0.162 0.000 1.004 93 L CA 0.193 54.743 54.840 -0.483 0.000 0.820 93 L CB 2.177 43.728 42.059 -0.847 0.000 1.247 93 L HN 0.604 nan 8.230 nan 0.000 0.416 94 S N 4.544 120.167 115.700 -0.127 0.000 2.542 94 S HA 0.706 5.175 4.470 -0.001 0.000 0.293 94 S C -0.994 173.575 174.600 -0.052 0.000 1.089 94 S CA -0.739 57.427 58.200 -0.056 0.000 0.961 94 S CB 2.089 65.266 63.200 -0.038 0.000 1.062 94 S HN 0.647 nan 8.310 nan 0.000 0.483 95 R N 1.619 122.088 120.500 -0.052 0.000 2.599 95 R HA 0.638 4.977 4.340 -0.001 0.000 0.295 95 R C -1.898 174.313 176.300 -0.147 0.000 0.963 95 R CA -0.790 55.259 56.100 -0.085 0.000 0.883 95 R CB 0.974 31.259 30.300 -0.026 0.000 1.171 95 R HN 0.532 nan 8.270 nan 0.000 0.450 96 L N 3.914 124.949 121.223 -0.312 0.000 2.298 96 L HA 0.425 4.764 4.340 -0.001 0.000 0.284 96 L C -1.388 175.322 176.870 -0.267 0.000 1.013 96 L CA -0.199 54.424 54.840 -0.362 0.000 0.824 96 L CB 1.569 43.253 42.059 -0.626 0.000 1.221 96 L HN 0.576 nan 8.230 nan 0.000 0.418 97 D N 4.723 125.042 120.400 -0.136 0.000 2.441 97 D HA 0.487 5.127 4.640 -0.001 0.000 0.231 97 D C -0.984 175.316 176.300 -0.000 0.000 1.073 97 D CA -0.041 53.966 54.000 0.012 0.000 0.850 97 D CB 1.405 42.271 40.800 0.110 0.000 1.062 97 D HN 0.400 nan 8.370 nan 0.000 0.524 98 V N 0.999 120.821 119.914 -0.154 0.000 3.001 98 V HA 1.089 5.208 4.120 -0.001 0.000 0.314 98 V C 0.233 175.970 176.094 -0.595 0.000 1.099 98 V CA -0.561 61.470 62.300 -0.449 0.000 0.989 98 V CB 1.622 33.185 31.823 -0.433 0.000 1.040 98 V HN 0.542 nan 8.190 nan 0.000 0.434 99 G N 1.238 109.532 108.800 -0.842 0.000 2.619 99 G HA2 0.463 4.422 3.960 -0.001 0.000 0.305 99 G HA3 0.463 4.422 3.960 -0.001 0.000 0.305 99 G C -0.260 174.493 174.900 -0.245 0.000 1.330 99 G CA -0.101 44.721 45.100 -0.462 0.000 0.789 99 G HN 0.925 nan 8.290 nan 0.000 0.487 100 K N -0.179 120.169 120.400 -0.086 0.000 2.103 100 K HA -0.012 4.307 4.320 -0.001 0.000 0.207 100 K C 1.166 177.762 176.600 -0.006 0.000 1.048 100 K CA 2.054 58.322 56.287 -0.032 0.000 0.930 100 K CB 0.023 32.522 32.500 -0.002 0.000 0.716 100 K HN 0.346 nan 8.250 nan 0.000 0.444 101 N N 0.074 118.796 118.700 0.036 0.000 2.235 101 N HA 0.077 4.816 4.740 -0.001 0.000 0.231 101 N C -0.993 174.616 175.510 0.165 0.000 1.177 101 N CA -0.070 53.032 53.050 0.086 0.000 0.874 101 N CB 0.613 39.156 38.487 0.095 0.000 1.097 101 N HN 0.522 nan 8.380 nan 0.000 0.518 102 H N -2.552 116.561 119.070 0.072 0.000 3.037 102 H HA 0.492 5.047 4.556 -0.001 0.000 0.355 102 H C -1.936 173.490 175.328 0.162 0.000 1.263 102 H CA -0.936 55.168 56.048 0.093 0.000 1.129 102 H CB 1.179 30.976 29.762 0.059 0.000 1.861 102 H HN 0.003 nan 8.280 nan 0.000 0.546 103 Y N 1.325 121.675 120.300 0.084 0.000 2.275 103 Y HA 0.442 4.992 4.550 -0.001 0.000 0.319 103 Y C -1.651 174.294 175.900 0.075 0.000 1.204 103 Y CA -0.316 57.797 58.100 0.022 0.000 1.136 103 Y CB 1.942 40.392 38.460 -0.016 0.000 1.228 103 Y HN 1.147 nan 8.280 nan 0.000 0.413 104 T N 6.465 121.161 114.554 0.237 0.000 2.923 104 T HA 0.697 5.046 4.350 -0.001 0.000 0.311 104 T C -1.605 173.145 174.700 0.083 0.000 1.183 104 T CA -0.359 61.858 62.100 0.195 0.000 1.020 104 T CB 1.184 70.138 68.868 0.143 0.000 1.165 104 T HN 0.614 nan 8.240 nan 0.000 0.482 108 T N 2.315 116.952 114.554 0.138 0.000 3.047 108 T HA 0.560 4.910 4.350 -0.001 0.000 0.340 108 T C -1.177 173.714 174.700 0.317 0.000 1.421 108 T CA -0.474 61.749 62.100 0.206 0.000 1.090 108 T CB 1.092 70.092 68.868 0.221 0.000 1.292 108 T HN 0.730 nan 8.240 nan 0.000 0.480 109 I N 3.530 124.278 120.570 0.297 0.000 2.779 109 I HA 0.596 4.765 4.170 -0.001 0.000 0.285 109 I C 1.047 177.450 176.117 0.476 0.000 1.134 109 I CA 0.627 62.148 61.300 0.369 0.000 1.398 109 I CB 0.797 38.996 38.000 0.331 0.000 1.404 109 I HN 0.741 nan 8.210 nan 0.000 0.587 110 G N 4.731 113.840 108.800 0.514 0.000 2.557 110 G HA2 0.203 4.162 3.960 -0.001 0.000 0.292 110 G HA3 0.203 4.162 3.960 -0.001 0.000 0.292 110 G C -1.356 173.742 174.900 0.330 0.000 1.237 110 G CA -0.440 44.645 45.100 -0.025 0.000 0.978 110 G HN 0.653 nan 8.290 nan 0.000 0.498 111 Y N 0.042 120.310 120.300 -0.054 0.000 2.299 111 Y HA 0.531 5.080 4.550 -0.002 0.000 0.326 111 Y C -0.417 175.399 175.900 -0.141 0.000 1.164 111 Y CA -1.442 56.555 58.100 -0.171 0.000 1.234 111 Y CB 0.796 39.119 38.460 -0.229 0.000 1.219 111 Y HN 0.654 nan 8.280 nan 0.000 0.497 112 W N 4.913 125.433 121.300 -1.301 0.000 2.975 112 W HA 0.766 5.424 4.660 -0.002 0.000 0.342 112 W C -1.753 174.062 176.519 -1.174 0.000 1.168 112 W CA -0.995 55.492 57.345 -1.429 0.000 1.141 112 W CB 0.840 29.181 29.460 -1.864 0.000 1.445 112 W HN 0.772 nan 8.180 nan 0.000 0.560 113 E N 0.187 120.093 120.200 -0.490 0.000 2.422 113 E HA 0.364 4.714 4.350 -0.001 0.000 0.280 113 E C -1.025 175.515 176.600 -0.100 0.000 1.091 113 E CA -1.086 55.160 56.400 -0.257 0.000 0.849 113 E CB 1.543 31.105 29.700 -0.229 0.000 1.353 113 E HN 0.545 nan 8.360 nan 0.000 0.449 114 E N -0.083 120.093 120.200 -0.040 0.000 6.890 114 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 114 E C -0.002 176.597 176.600 -0.003 0.000 1.108 114 E CA 1.381 57.776 56.400 -0.009 0.000 1.547 114 E CB -1.333 28.371 29.700 0.006 0.000 0.935 114 E HN 1.481 nan 8.360 nan 0.000 0.290 115 G N 2.733 111.538 108.800 0.007 0.000 2.333 115 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.296 115 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.296 115 G C 0.418 175.324 174.900 0.009 0.000 1.059 115 G CA 0.736 45.843 45.100 0.012 0.000 1.050 115 G HN 0.592 nan 8.290 nan 0.000 0.508 116 S N 0.000 115.716 115.700 0.027 0.000 2.498 116 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 116 S CA 0.000 58.217 58.200 0.028 0.000 1.107 116 S CB 0.000 63.313 63.200 0.189 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517