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 1krb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 I N 6.537 127.108 120.570 0.001 0.000 2.468 2 I HA 0.374 4.544 4.170 -0.000 0.000 0.285 2 I C -2.191 173.924 176.117 -0.003 0.000 1.039 2 I CA -1.673 59.624 61.300 -0.005 0.000 1.074 2 I CB 2.511 40.505 38.000 -0.010 0.000 1.228 2 I HN 0.429 nan 8.210 nan 0.000 0.436 3 P HA 0.019 nan 4.420 nan 0.000 0.260 3 P C 0.852 178.152 177.300 -0.001 0.000 1.172 3 P CA 0.781 63.881 63.100 0.000 0.000 0.760 3 P CB 0.454 32.152 31.700 -0.003 0.000 0.773 4 G N 1.956 110.768 108.800 0.019 0.000 2.168 4 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 4 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 4 G C 0.164 175.088 174.900 0.040 0.000 0.997 4 G CA 0.355 45.477 45.100 0.037 0.000 0.708 4 G HN 0.716 nan 8.290 nan 0.000 0.520 5 E N -0.208 120.012 120.200 0.033 0.000 2.398 5 E HA 0.423 4.773 4.350 -0.000 0.000 0.263 5 E C -0.262 176.461 176.600 0.204 0.000 1.046 5 E CA -0.651 55.768 56.400 0.031 0.000 0.908 5 E CB 0.743 30.461 29.700 0.029 0.000 0.963 5 E HN 0.238 nan 8.360 nan 0.000 0.431 6 Y N 0.563 120.890 120.300 0.046 0.000 2.354 6 Y HA 0.227 4.777 4.550 -0.000 0.000 0.322 6 Y C 0.190 176.154 175.900 0.107 0.000 1.253 6 Y CA -0.908 57.226 58.100 0.057 0.000 1.272 6 Y CB 1.005 39.482 38.460 0.029 0.000 1.255 6 Y HN 0.660 nan 8.280 nan 0.000 0.500 7 H N 1.479 120.648 119.070 0.164 0.000 2.488 7 H HA 0.400 4.956 4.556 -0.000 0.000 0.237 7 H C -1.696 173.664 175.328 0.054 0.000 1.395 7 H CA -0.318 55.782 56.048 0.087 0.000 1.491 7 H CB 0.417 30.211 29.762 0.053 0.000 1.567 7 H HN 0.388 nan 8.280 nan 0.000 0.508 8 V N 5.200 125.037 119.914 -0.128 0.000 2.508 8 V HA -0.002 4.118 4.120 -0.000 0.000 0.281 8 V C 0.582 176.514 176.094 -0.270 0.000 1.041 8 V CA -0.205 62.006 62.300 -0.148 0.000 1.016 8 V CB 0.674 32.475 31.823 -0.037 0.000 0.984 8 V HN 0.625 nan 8.190 nan 0.000 0.478 9 K N 7.330 127.599 120.400 -0.219 0.000 2.298 9 K HA 0.426 4.746 4.320 -0.000 0.000 0.280 9 K C -2.198 174.336 176.600 -0.110 0.000 1.032 9 K CA -1.174 55.000 56.287 -0.188 0.000 0.958 9 K CB 0.547 32.981 32.500 -0.111 0.000 0.978 9 K HN 0.503 nan 8.250 nan 0.000 0.472 10 P HA 0.220 nan 4.420 nan 0.000 0.269 10 P C 0.092 177.372 177.300 -0.033 0.000 1.209 10 P CA 0.063 63.134 63.100 -0.049 0.000 0.776 10 P CB 1.011 32.691 31.700 -0.034 0.000 0.876 11 G N 0.936 109.721 108.800 -0.024 0.000 2.302 11 G HA2 0.143 4.103 3.960 -0.000 0.000 0.264 11 G HA3 0.143 4.103 3.960 -0.000 0.000 0.264 11 G C -1.928 172.963 174.900 -0.014 0.000 1.335 11 G CA -0.666 44.423 45.100 -0.017 0.000 0.982 11 G HN 0.606 nan 8.290 nan 0.000 0.473 12 Q N -1.090 118.703 119.800 -0.012 0.000 2.553 12 Q HA 0.655 4.995 4.340 -0.000 0.000 0.293 12 Q C -1.219 174.776 176.000 -0.008 0.000 1.038 12 Q CA -1.029 54.768 55.803 -0.008 0.000 0.777 12 Q CB 2.669 31.403 28.738 -0.007 0.000 1.487 12 Q HN 0.484 nan 8.270 nan 0.000 0.426 13 I N 1.079 121.646 120.570 -0.004 0.000 2.433 13 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 13 I C -0.501 175.616 176.117 0.000 0.000 1.001 13 I CA -0.587 60.712 61.300 -0.002 0.000 1.119 13 I CB 1.421 39.421 38.000 0.000 0.000 1.289 13 I HN 0.654 nan 8.210 nan 0.000 0.438 14 A N 7.873 130.694 122.820 0.001 0.000 2.276 14 A HA 0.714 5.034 4.320 -0.000 0.000 0.300 14 A C -0.294 177.294 177.584 0.006 0.000 1.235 14 A CA -0.431 51.606 52.037 0.002 0.000 0.867 14 A CB 0.412 19.412 19.000 0.000 0.000 1.137 14 A HN 0.691 nan 8.150 nan 0.000 0.527 15 L N 1.843 123.071 121.223 0.008 0.000 2.343 15 L HA 0.342 4.682 4.340 -0.000 0.000 0.275 15 L C 0.180 177.058 176.870 0.013 0.000 1.056 15 L CA -0.771 54.078 54.840 0.015 0.000 0.804 15 L CB 0.713 42.783 42.059 0.019 0.000 1.203 15 L HN 0.942 nan 8.230 nan 0.000 0.440 16 N N -0.110 118.602 118.700 0.020 0.000 2.686 16 N HA -0.183 4.557 4.740 -0.000 0.000 0.261 16 N C -0.319 175.197 175.510 0.010 0.000 1.001 16 N CA 0.690 53.750 53.050 0.017 0.000 0.764 16 N CB -1.134 37.359 38.487 0.010 0.000 0.898 16 N HN 0.844 nan 8.380 nan 0.000 0.544 17 T N -2.695 111.865 114.554 0.010 0.000 2.897 17 T HA 0.524 4.874 4.350 -0.000 0.000 0.294 17 T C 1.400 176.104 174.700 0.007 0.000 1.004 17 T CA -0.063 62.041 62.100 0.007 0.000 1.106 17 T CB 1.843 70.715 68.868 0.005 0.000 0.949 17 T HN 0.918 nan 8.240 nan 0.000 0.520 18 G N 2.003 110.807 108.800 0.006 0.000 2.160 18 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 18 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 18 G C -0.033 174.871 174.900 0.007 0.000 1.022 18 G CA -0.072 45.032 45.100 0.006 0.000 0.741 18 G HN 0.954 nan 8.290 nan 0.000 0.508 19 R N -0.354 120.150 120.500 0.008 0.000 2.686 19 R HA 0.707 5.047 4.340 -0.000 0.000 0.286 19 R C 0.529 176.841 176.300 0.020 0.000 0.969 19 R CA -0.262 55.841 56.100 0.005 0.000 0.898 19 R CB 1.664 31.963 30.300 -0.002 0.000 1.183 19 R HN 0.629 nan 8.270 nan 0.000 0.456 20 A N 1.627 124.463 122.820 0.026 0.000 2.531 20 A HA 0.277 4.597 4.320 -0.000 0.000 0.236 20 A C 0.206 177.889 177.584 0.164 0.000 1.062 20 A CA 0.407 52.493 52.037 0.082 0.000 0.760 20 A CB 0.006 19.065 19.000 0.098 0.000 0.995 20 A HN 0.759 nan 8.150 nan 0.000 0.501 21 T N -1.480 113.167 114.554 0.155 0.000 2.864 21 T HA 0.690 5.040 4.350 -0.000 0.000 0.299 21 T C -0.428 174.275 174.700 0.004 0.000 1.166 21 T CA -0.191 61.985 62.100 0.127 0.000 1.007 21 T CB 0.905 69.792 68.868 0.031 0.000 1.219 21 T HN 2.023 nan 8.240 nan 0.000 0.506 22 C N 0.244 119.460 119.300 -0.141 0.000 3.239 22 C HA 0.868 5.328 4.460 -0.000 0.000 0.317 22 C C -0.983 173.877 174.990 -0.217 0.000 1.310 22 C CA -1.144 57.745 59.018 -0.214 0.000 1.371 22 C CB 1.153 28.672 27.740 -0.370 0.000 1.714 22 C HN 1.202 nan 8.230 nan 0.000 0.473 23 R N 1.335 121.736 120.500 -0.166 0.000 2.532 23 R HA 0.880 5.220 4.340 -0.000 0.000 0.295 23 R C -1.327 174.889 176.300 -0.140 0.000 0.968 23 R CA -0.586 55.425 56.100 -0.149 0.000 0.916 23 R CB 2.076 32.317 30.300 -0.098 0.000 1.124 23 R HN 0.668 nan 8.270 nan 0.000 0.463 24 V N 2.377 122.204 119.914 -0.145 0.000 2.888 24 V HA 0.256 4.376 4.120 -0.000 0.000 0.309 24 V C -0.404 175.664 176.094 -0.043 0.000 1.114 24 V CA -0.944 61.304 62.300 -0.087 0.000 0.940 24 V CB 2.607 34.364 31.823 -0.109 0.000 1.021 24 V HN 0.454 nan 8.190 nan 0.000 0.426 25 V N 4.759 124.687 119.914 0.025 0.000 2.432 25 V HA 0.474 4.594 4.120 -0.000 0.000 0.275 25 V C -0.145 176.016 176.094 0.112 0.000 1.043 25 V CA -0.251 62.084 62.300 0.058 0.000 0.925 25 V CB 1.544 33.403 31.823 0.059 0.000 0.985 25 V HN 0.607 nan 8.190 nan 0.000 0.466 26 V N 4.592 124.585 119.914 0.133 0.000 2.604 26 V HA 0.562 4.682 4.120 -0.000 0.000 0.305 26 V C -0.289 175.916 176.094 0.185 0.000 1.043 26 V CA -0.666 61.716 62.300 0.137 0.000 0.888 26 V CB 1.953 33.798 31.823 0.036 0.000 0.995 26 V HN 0.945 nan 8.190 nan 0.000 0.429 27 E N 2.928 123.214 120.200 0.143 0.000 2.246 27 E HA 0.328 4.678 4.350 -0.000 0.000 0.266 27 E C -1.067 175.652 176.600 0.197 0.000 0.880 27 E CA -0.743 55.781 56.400 0.207 0.000 0.762 27 E CB 1.460 31.332 29.700 0.285 0.000 1.180 27 E HN 0.681 nan 8.360 nan 0.000 0.416 28 N N 2.720 121.534 118.700 0.190 0.000 2.402 28 N HA 0.052 4.792 4.740 -0.000 0.000 0.252 28 N C -0.409 175.241 175.510 0.234 0.000 1.118 28 N CA 0.242 53.377 53.050 0.141 0.000 0.945 28 N CB 0.454 39.023 38.487 0.136 0.000 1.147 28 N HN 0.508 nan 8.380 nan 0.000 0.495 29 H N 0.882 119.951 119.070 -0.001 0.000 2.551 29 H HA 0.317 4.873 4.556 -0.000 0.000 0.271 29 H C 1.080 176.408 175.328 -0.000 0.000 0.984 29 H CA 0.060 56.109 56.048 0.003 0.000 1.164 29 H CB 0.106 29.866 29.762 -0.004 0.000 1.437 29 H HN 0.543 nan 8.280 nan 0.000 0.550 30 G N 0.166 109.031 108.800 0.107 0.000 2.562 30 G HA2 0.115 4.075 3.960 -0.000 0.000 0.275 30 G HA3 0.115 4.075 3.960 -0.000 0.000 0.275 30 G C 0.367 175.292 174.900 0.042 0.000 1.196 30 G CA -0.192 44.943 45.100 0.057 0.000 0.908 30 G HN 0.344 nan 8.290 nan 0.000 0.524 31 D N -1.557 118.860 120.400 0.029 0.000 2.339 31 D HA 0.055 4.695 4.640 -0.000 0.000 0.217 31 D C 0.875 177.189 176.300 0.023 0.000 1.050 31 D CA 0.036 54.048 54.000 0.022 0.000 0.856 31 D CB 0.357 41.166 40.800 0.015 0.000 0.922 31 D HN 0.245 nan 8.370 nan 0.000 0.518 32 R N 0.699 121.215 120.500 0.027 0.000 2.740 32 R HA 0.487 4.827 4.340 -0.000 0.000 0.282 32 R C -2.559 173.764 176.300 0.037 0.000 0.969 32 R CA -2.008 54.108 56.100 0.027 0.000 0.918 32 R CB 1.915 32.227 30.300 0.020 0.000 1.175 32 R HN -0.010 nan 8.270 nan 0.000 0.464 33 P HA 0.105 nan 4.420 nan 0.000 0.269 33 P C -0.709 176.628 177.300 0.061 0.000 1.209 33 P CA 0.285 63.422 63.100 0.062 0.000 0.776 33 P CB 0.896 32.626 31.700 0.051 0.000 0.876 34 I N 1.597 122.227 120.570 0.100 0.000 2.499 34 I HA 0.314 4.483 4.170 -0.000 0.000 0.288 34 I C 0.036 176.248 176.117 0.159 0.000 1.048 34 I CA -0.669 60.678 61.300 0.078 0.000 1.062 34 I CB 2.377 40.386 38.000 0.015 0.000 1.238 34 I HN 0.311 nan 8.210 nan 0.000 0.426 35 Q N 5.474 125.330 119.800 0.092 0.000 2.333 35 Q HA 0.611 4.951 4.340 -0.000 0.000 0.268 35 Q C -1.788 174.254 176.000 0.070 0.000 1.007 35 Q CA -0.605 55.265 55.803 0.112 0.000 0.810 35 Q CB 2.281 31.058 28.738 0.065 0.000 1.264 35 Q HN 0.523 nan 8.270 nan 0.000 0.452 36 V N 3.144 123.144 119.914 0.143 0.000 2.435 36 V HA 0.657 4.777 4.120 -0.000 0.000 0.290 36 V C 0.657 176.845 176.094 0.157 0.000 1.030 36 V CA -0.509 61.851 62.300 0.101 0.000 0.881 36 V CB 1.505 33.447 31.823 0.198 0.000 0.983 36 V HN 0.891 nan 8.190 nan 0.000 0.445 37 G N 1.936 110.834 108.800 0.163 0.000 2.537 37 G HA2 0.369 4.329 3.960 -0.000 0.000 0.273 37 G HA3 0.369 4.329 3.960 -0.000 0.000 0.273 37 G C 1.140 176.204 174.900 0.273 0.000 1.189 37 G CA 0.309 45.542 45.100 0.221 0.000 0.881 37 G HN 0.932 nan 8.290 nan 0.000 0.535 38 S N -0.409 115.444 115.700 0.256 0.000 2.383 38 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 38 S C 1.580 176.289 174.600 0.182 0.000 1.030 38 S CA 1.797 60.130 58.200 0.223 0.000 1.002 38 S CB -0.338 63.025 63.200 0.273 0.000 0.829 38 S HN 0.629 nan 8.310 nan 0.000 0.467 39 H N -1.195 118.044 119.070 0.282 0.000 2.652 39 H HA 0.402 4.958 4.556 -0.000 0.000 0.274 39 H C -0.341 175.286 175.328 0.499 0.000 1.021 39 H CA -0.717 55.551 56.048 0.367 0.000 1.187 39 H CB -0.129 29.820 29.762 0.311 0.000 1.505 39 H HN 0.524 nan 8.280 nan 0.000 0.530 40 Y N 1.895 122.444 120.300 0.416 0.000 2.425 40 Y HA -0.016 4.534 4.550 -0.000 0.000 0.331 40 Y C 0.747 176.766 175.900 0.197 0.000 1.157 40 Y CA -0.221 58.120 58.100 0.401 0.000 1.372 40 Y CB 0.230 38.876 38.460 0.309 0.000 1.253 40 Y HN 0.281 nan 8.280 nan 0.000 0.536 41 H N 7.390 126.036 119.070 -0.707 0.000 3.145 41 H HA -0.083 4.473 4.556 -0.000 0.000 0.263 41 H C 0.530 175.740 175.328 -0.196 0.000 1.057 41 H CA 0.041 55.745 56.048 -0.573 0.000 1.477 41 H CB 0.151 29.220 29.762 -1.154 0.000 1.529 41 H HN 0.956 nan 8.280 nan 0.000 0.508 42 F N 4.513 124.333 119.950 -0.217 0.000 2.120 42 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 42 F C 2.434 178.182 175.800 -0.087 0.000 1.095 42 F CA 1.733 59.674 58.000 -0.099 0.000 1.249 42 F CB -0.359 38.561 39.000 -0.133 0.000 0.995 42 F HN 0.740 nan 8.300 nan 0.000 0.480 43 A N -0.767 121.841 122.820 -0.354 0.000 2.186 43 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 43 A C 1.567 179.002 177.584 -0.248 0.000 1.159 43 A CA 1.712 53.587 52.037 -0.270 0.000 0.680 43 A CB -0.666 18.108 19.000 -0.377 0.000 0.787 43 A HN 0.575 nan 8.150 nan 0.000 0.467 44 E N -0.047 119.994 120.200 -0.265 0.000 2.685 44 E HA 0.218 4.568 4.350 -0.000 0.000 0.208 44 E C 0.115 176.844 176.600 0.215 0.000 0.996 44 E CA -0.235 56.161 56.400 -0.006 0.000 1.054 44 E CB 0.522 30.263 29.700 0.068 0.000 1.075 44 E HN 0.532 nan 8.360 nan 0.000 0.460 45 V N -1.081 118.889 119.914 0.094 0.000 3.546 45 V HA 0.128 4.248 4.120 -0.000 0.000 0.296 45 V C 0.754 176.816 176.094 -0.053 0.000 1.082 45 V CA -1.125 61.157 62.300 -0.031 0.000 1.086 45 V CB 0.522 32.102 31.823 -0.406 0.000 1.174 45 V HN 0.134 nan 8.190 nan 0.000 0.464 46 N N 1.781 120.411 118.700 -0.118 0.000 2.294 46 N HA 0.033 4.772 4.740 -0.000 0.000 0.263 46 N C -1.683 173.779 175.510 -0.080 0.000 1.281 46 N CA -0.770 52.233 53.050 -0.079 0.000 0.846 46 N CB 0.958 39.387 38.487 -0.096 0.000 1.061 46 N HN 0.499 nan 8.380 nan 0.000 0.478 47 P HA -0.093 nan 4.420 nan 0.000 0.222 47 P C 0.532 177.778 177.300 -0.089 0.000 1.142 47 P CA 1.084 64.136 63.100 -0.080 0.000 0.788 47 P CB 0.142 31.809 31.700 -0.055 0.000 0.767 48 A N -1.133 121.647 122.820 -0.068 0.000 2.119 48 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 48 A C 1.048 178.589 177.584 -0.071 0.000 1.153 48 A CA 0.479 52.488 52.037 -0.048 0.000 0.692 48 A CB -0.881 18.111 19.000 -0.013 0.000 0.799 48 A HN 0.140 nan 8.150 nan 0.000 0.458 49 L N 0.954 122.117 121.223 -0.100 0.000 2.315 49 L HA 0.178 4.518 4.340 -0.000 0.000 0.283 49 L C 0.391 177.250 176.870 -0.019 0.000 1.089 49 L CA -0.176 54.608 54.840 -0.093 0.000 0.833 49 L CB 0.818 42.762 42.059 -0.192 0.000 1.170 49 L HN 0.214 nan 8.230 nan 0.000 0.442 50 K N 5.750 126.102 120.400 -0.080 0.000 2.234 50 K HA 0.541 4.861 4.320 -0.000 0.000 0.277 50 K C -1.058 175.608 176.600 0.110 0.000 1.038 50 K CA -0.336 55.858 56.287 -0.155 0.000 0.888 50 K CB 0.685 32.908 32.500 -0.461 0.000 1.091 50 K HN 0.431 nan 8.250 nan 0.000 0.467 51 F N 0.016 119.896 119.950 -0.117 0.000 2.926 51 F HA 0.226 4.753 4.527 -0.000 0.000 0.321 51 F C -1.241 174.529 175.800 -0.051 0.000 1.168 51 F CA -1.435 56.533 58.000 -0.053 0.000 0.890 51 F CB 0.532 39.536 39.000 0.007 0.000 1.357 51 F HN 0.269 nan 8.300 nan 0.000 0.468 52 D N 1.787 122.239 120.400 0.087 0.000 2.416 52 D HA 0.182 4.822 4.640 -0.000 0.000 0.240 52 D C 1.094 177.331 176.300 -0.104 0.000 1.250 52 D CA 0.023 53.997 54.000 -0.042 0.000 0.967 52 D CB 0.573 41.396 40.800 0.039 0.000 1.059 52 D HN 0.491 nan 8.370 nan 0.000 0.512 53 R N 2.520 122.747 120.500 -0.455 0.000 2.120 53 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 53 R C 1.796 178.037 176.300 -0.098 0.000 1.123 53 R CA 0.636 56.484 56.100 -0.421 0.000 0.975 53 R CB -0.395 29.622 30.300 -0.471 0.000 0.866 53 R HN 0.582 nan 8.270 nan 0.000 0.446 54 Q N 0.661 120.413 119.800 -0.081 0.000 2.170 54 Q HA -0.218 4.122 4.340 -0.000 0.000 0.203 54 Q C 2.059 178.073 176.000 0.024 0.000 0.976 54 Q CA 1.659 57.451 55.803 -0.019 0.000 0.858 54 Q CB 0.122 28.843 28.738 -0.029 0.000 0.907 54 Q HN 0.224 nan 8.270 nan 0.000 0.433 55 Q N -0.269 119.543 119.800 0.020 0.000 2.137 55 Q HA 0.006 4.346 4.340 -0.000 0.000 0.198 55 Q C 1.224 177.200 176.000 -0.040 0.000 0.960 55 Q CA 1.428 57.223 55.803 -0.013 0.000 0.847 55 Q CB -0.160 28.553 28.738 -0.042 0.000 0.915 55 Q HN 0.316 nan 8.270 nan 0.000 0.448 56 A N -0.032 122.835 122.820 0.077 0.000 2.291 56 A HA 0.524 4.844 4.320 -0.000 0.000 0.220 56 A C 0.625 178.360 177.584 0.252 0.000 1.262 56 A CA 0.388 52.506 52.037 0.135 0.000 0.867 56 A CB -0.836 18.404 19.000 0.398 0.000 0.888 56 A HN 0.400 nan 8.150 nan 0.000 0.487 57 A N -0.397 122.582 122.820 0.264 0.000 2.444 57 A HA 0.476 4.796 4.320 -0.000 0.000 0.273 57 A C 1.491 179.299 177.584 0.375 0.000 1.136 57 A CA 0.448 52.671 52.037 0.311 0.000 0.799 57 A CB -0.808 18.313 19.000 0.202 0.000 1.081 57 A HN 1.887 nan 8.150 nan 0.000 0.509 58 G N 1.129 110.193 108.800 0.441 0.000 2.143 58 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.249 58 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.249 58 G C -0.150 174.561 174.900 -0.315 0.000 0.981 58 G CA 0.600 45.773 45.100 0.122 0.000 0.665 58 G HN 0.747 nan 8.290 nan 0.000 0.528 59 Y N 0.068 120.228 120.300 -0.234 0.000 2.528 59 Y HA 0.791 5.341 4.550 -0.000 0.000 0.335 59 Y C 0.865 176.409 175.900 -0.593 0.000 1.093 59 Y CA -0.505 57.346 58.100 -0.415 0.000 1.134 59 Y CB 1.444 39.784 38.460 -0.199 0.000 1.253 59 Y HN 0.493 nan 8.280 nan 0.000 0.478 60 R N 0.419 120.695 120.500 -0.372 0.000 2.831 60 R HA 0.675 5.015 4.340 -0.000 0.000 0.266 60 R C -1.948 174.258 176.300 -0.157 0.000 1.051 60 R CA -1.055 54.896 56.100 -0.249 0.000 0.943 60 R CB 0.969 31.083 30.300 -0.310 0.000 1.228 60 R HN 0.585 nan 8.270 nan 0.000 0.467 61 L N 1.677 122.844 121.223 -0.094 0.000 2.455 61 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 61 L C 0.436 177.239 176.870 -0.112 0.000 1.174 61 L CA -0.306 54.451 54.840 -0.139 0.000 0.869 61 L CB 0.469 42.500 42.059 -0.047 0.000 1.130 61 L HN 0.647 nan 8.230 nan 0.000 0.474 62 N N 5.738 124.371 118.700 -0.113 0.000 3.245 62 N HA 0.208 4.948 4.740 -0.000 0.000 0.296 62 N C -0.824 174.655 175.510 -0.051 0.000 1.254 62 N CA -0.113 52.892 53.050 -0.074 0.000 1.190 62 N CB -0.292 38.156 38.487 -0.065 0.000 1.460 62 N HN 0.485 nan 8.380 nan 0.000 0.538 63 I N -2.125 118.425 120.570 -0.032 0.000 2.892 63 I HA 0.674 4.843 4.170 -0.000 0.000 0.306 63 I C -2.467 173.668 176.117 0.029 0.000 1.078 63 I CA -2.602 58.696 61.300 -0.004 0.000 1.032 63 I CB 1.990 39.992 38.000 0.002 0.000 1.229 63 I HN -0.086 nan 8.210 nan 0.000 0.435 64 P HA 0.041 nan 4.420 nan 0.000 0.265 64 P C -0.102 177.262 177.300 0.105 0.000 1.193 64 P CA 0.046 63.183 63.100 0.062 0.000 0.765 64 P CB 0.513 32.240 31.700 0.045 0.000 0.823 65 A N 2.954 125.866 122.820 0.154 0.000 2.584 65 A HA 0.337 4.657 4.320 -0.000 0.000 0.239 65 A C 1.586 179.255 177.584 0.141 0.000 1.043 65 A CA 0.896 53.067 52.037 0.222 0.000 0.756 65 A CB -1.374 17.747 19.000 0.203 0.000 0.963 65 A HN 0.958 nan 8.150 nan 0.000 0.511 66 G N 1.575 110.471 108.800 0.160 0.000 2.175 66 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.244 66 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.244 66 G C 0.592 175.550 174.900 0.097 0.000 0.982 66 G CA 1.131 46.297 45.100 0.110 0.000 0.641 66 G HN 2.151 nan 8.290 nan 0.000 0.527 67 T N -1.925 112.689 114.554 0.100 0.000 2.910 67 T HA 0.960 5.310 4.350 -0.000 0.000 0.279 67 T C 0.142 174.892 174.700 0.083 0.000 0.989 67 T CA 0.519 62.662 62.100 0.073 0.000 0.968 67 T CB 2.336 71.234 68.868 0.051 0.000 1.135 67 T HN 1.922 nan 8.240 nan 0.000 0.562 68 A N -0.141 122.714 122.820 0.059 0.000 2.593 68 A HA 0.717 5.037 4.320 -0.000 0.000 0.290 68 A C -1.345 176.255 177.584 0.026 0.000 1.126 68 A CA -0.846 51.231 52.037 0.067 0.000 0.695 68 A CB 1.508 20.552 19.000 0.074 0.000 1.290 68 A HN 0.905 nan 8.150 nan 0.000 0.414 69 V N 1.168 121.104 119.914 0.037 0.000 2.444 69 V HA 0.561 4.681 4.120 -0.000 0.000 0.294 69 V C 0.164 176.208 176.094 -0.084 0.000 1.022 69 V CA -0.515 61.739 62.300 -0.077 0.000 0.850 69 V CB 1.387 33.146 31.823 -0.107 0.000 0.992 69 V HN 0.920 nan 8.190 nan 0.000 0.426 70 R N 3.756 124.151 120.500 -0.175 0.000 2.428 70 R HA 0.610 4.950 4.340 -0.000 0.000 0.294 70 R C -1.688 174.460 176.300 -0.254 0.000 1.000 70 R CA -0.403 55.648 56.100 -0.082 0.000 0.960 70 R CB 0.950 31.228 30.300 -0.037 0.000 1.076 70 R HN 0.513 nan 8.270 nan 0.000 0.475 71 F N 3.145 123.101 119.950 0.011 0.000 2.430 71 F HA 0.289 4.816 4.527 -0.000 0.000 0.362 71 F C 0.067 175.875 175.800 0.013 0.000 1.103 71 F CA -0.797 57.212 58.000 0.016 0.000 1.045 71 F CB 1.445 40.458 39.000 0.022 0.000 1.276 71 F HN 0.359 nan 8.300 nan 0.000 0.444 72 E N 3.204 123.485 120.200 0.135 0.000 2.392 72 E HA 0.187 4.537 4.350 -0.000 0.000 0.259 72 E C -2.387 174.277 176.600 0.107 0.000 1.108 72 E CA -1.999 54.456 56.400 0.091 0.000 0.916 72 E CB 0.269 29.996 29.700 0.045 0.000 0.989 72 E HN 0.205 nan 8.360 nan 0.000 0.432 73 P HA -0.029 nan 4.420 nan 0.000 0.261 73 P C 0.612 177.942 177.300 0.050 0.000 1.183 73 P CA 1.297 64.433 63.100 0.061 0.000 0.761 73 P CB 0.242 31.963 31.700 0.037 0.000 0.785 74 G N 1.826 110.657 108.800 0.052 0.000 2.179 74 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 74 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 74 G C 0.290 175.226 174.900 0.061 0.000 0.977 74 G CA -0.202 44.910 45.100 0.021 0.000 0.641 74 G HN 0.611 nan 8.290 nan 0.000 0.533 75 Q N 0.440 120.307 119.800 0.113 0.000 2.332 75 Q HA 0.519 4.859 4.340 -0.000 0.000 0.263 75 Q C 0.130 176.251 176.000 0.200 0.000 0.979 75 Q CA 0.196 56.081 55.803 0.136 0.000 0.885 75 Q CB 0.427 29.253 28.738 0.146 0.000 1.218 75 Q HN 0.394 nan 8.270 nan 0.000 0.405 76 K N 2.829 123.320 120.400 0.151 0.000 2.378 76 K HA 0.554 4.874 4.320 -0.000 0.000 0.252 76 K C -1.510 175.169 176.600 0.131 0.000 0.931 76 K CA -0.716 55.669 56.287 0.164 0.000 0.794 76 K CB 1.160 33.726 32.500 0.110 0.000 1.181 76 K HN 0.766 nan 8.250 nan 0.000 0.425 77 R N 1.077 121.674 120.500 0.162 0.000 2.709 77 R HA 0.219 4.559 4.340 -0.000 0.000 0.270 77 R C -1.756 174.592 176.300 0.080 0.000 1.038 77 R CA -1.056 55.093 56.100 0.081 0.000 0.872 77 R CB 1.081 31.380 30.300 -0.003 0.000 1.259 77 R HN 0.525 nan 8.270 nan 0.000 0.473 78 E N 2.257 122.465 120.200 0.015 0.000 2.146 78 E HA 0.393 4.743 4.350 -0.000 0.000 0.282 78 E C -0.568 175.999 176.600 -0.056 0.000 0.989 78 E CA -0.907 55.485 56.400 -0.014 0.000 0.799 78 E CB 1.616 31.301 29.700 -0.025 0.000 1.088 78 E HN 0.495 nan 8.360 nan 0.000 0.397 79 V N 1.123 120.980 119.914 -0.095 0.000 2.994 79 V HA 0.587 4.707 4.120 -0.000 0.000 0.318 79 V C -0.464 175.504 176.094 -0.210 0.000 1.085 79 V CA -0.918 61.285 62.300 -0.162 0.000 0.998 79 V CB 1.750 33.440 31.823 -0.222 0.000 1.063 79 V HN 0.784 nan 8.190 nan 0.000 0.447 80 E N 1.656 121.733 120.200 -0.205 0.000 2.158 80 E HA 0.585 4.935 4.350 -0.000 0.000 0.271 80 E C -1.694 174.770 176.600 -0.226 0.000 0.911 80 E CA -0.767 55.520 56.400 -0.188 0.000 0.767 80 E CB 1.662 31.290 29.700 -0.119 0.000 1.120 80 E HN 0.656 nan 8.360 nan 0.000 0.405 81 L N 3.703 124.781 121.223 -0.242 0.000 2.352 81 L HA 0.552 4.892 4.340 -0.000 0.000 0.269 81 L C -0.551 176.336 176.870 0.029 0.000 1.034 81 L CA -0.894 53.834 54.840 -0.186 0.000 0.806 81 L CB 1.594 43.478 42.059 -0.293 0.000 1.244 81 L HN 0.433 nan 8.230 nan 0.000 0.447 82 V N 1.323 121.296 119.914 0.098 0.000 2.709 82 V HA 0.839 4.959 4.120 -0.000 0.000 0.308 82 V C -0.286 175.775 176.094 -0.054 0.000 1.062 82 V CA -0.769 61.584 62.300 0.088 0.000 0.901 82 V CB 1.926 33.740 31.823 -0.016 0.000 1.003 82 V HN 0.934 nan 8.190 nan 0.000 0.425 83 A N 5.697 128.342 122.820 -0.291 0.000 2.477 83 A HA 0.575 4.895 4.320 -0.000 0.000 0.246 83 A C -0.216 177.201 177.584 -0.278 0.000 1.078 83 A CA -0.071 51.536 52.037 -0.716 0.000 0.770 83 A CB -0.114 18.448 19.000 -0.729 0.000 1.011 83 A HN 0.680 nan 8.150 nan 0.000 0.494 84 F N 0.636 120.429 119.950 -0.263 0.000 2.586 84 F HA 0.352 4.879 4.527 -0.000 0.000 0.344 84 F C 1.048 176.782 175.800 -0.110 0.000 1.188 84 F CA 0.839 58.762 58.000 -0.129 0.000 1.359 84 F CB 0.482 39.420 39.000 -0.104 0.000 1.129 84 F HN 0.793 nan 8.300 nan 0.000 0.609 85 A N 0.693 123.610 122.820 0.161 0.000 3.822 85 A HA 0.834 5.154 4.320 -0.000 0.000 0.181 85 A C 0.764 178.350 177.584 0.002 0.000 0.902 85 A CA -0.089 51.979 52.037 0.051 0.000 0.825 85 A CB -0.043 18.978 19.000 0.035 0.000 1.447 85 A HN 1.498 nan 8.150 nan 0.000 0.732 86 G N -0.717 108.055 108.800 -0.048 0.000 2.583 86 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.292 86 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.292 86 G C 0.526 175.345 174.900 -0.135 0.000 1.203 86 G CA 1.214 46.221 45.100 -0.154 0.000 0.987 86 G HN 1.175 nan 8.290 nan 0.000 0.554 87 H N 1.553 120.620 119.070 -0.004 0.000 2.548 87 H HA 0.289 4.845 4.556 -0.000 0.000 0.268 87 H C 1.398 176.723 175.328 -0.005 0.000 0.975 87 H CA 0.385 56.434 56.048 0.003 0.000 1.195 87 H CB 0.109 29.881 29.762 0.017 0.000 1.397 87 H HN 0.529 nan 8.280 nan 0.000 0.572 88 R N -0.290 120.256 120.500 0.076 0.000 3.422 88 R HA -0.142 4.198 4.340 -0.000 0.000 0.267 88 R C -0.846 175.462 176.300 0.014 0.000 1.074 88 R CA 0.327 56.451 56.100 0.040 0.000 0.718 88 R CB -1.892 28.437 30.300 0.048 0.000 1.157 88 R HN 0.316 nan 8.270 nan 0.000 0.440 89 A N 0.500 123.327 122.820 0.012 0.000 2.291 89 A HA 0.588 4.908 4.320 -0.000 0.000 0.311 89 A C 0.180 177.696 177.584 -0.113 0.000 1.224 89 A CA -0.507 51.516 52.037 -0.023 0.000 0.821 89 A CB 1.379 20.473 19.000 0.156 0.000 1.172 89 A HN 0.072 nan 8.150 nan 0.000 0.494 90 V N 3.103 122.850 119.914 -0.278 0.000 2.383 90 V HA 0.496 4.616 4.120 -0.000 0.000 0.275 90 V C -0.935 174.939 176.094 -0.366 0.000 1.036 90 V CA -0.002 62.157 62.300 -0.235 0.000 0.889 90 V CB 0.323 31.961 31.823 -0.309 0.000 0.985 90 V HN 0.698 nan 8.190 nan 0.000 0.459 91 F N 3.108 123.084 119.950 0.043 0.000 2.539 91 F HA 0.834 5.361 4.527 -0.000 0.000 0.318 91 F C 0.715 176.430 175.800 -0.140 0.000 1.135 91 F CA 0.556 58.544 58.000 -0.019 0.000 0.915 91 F CB 2.044 41.007 39.000 -0.061 0.000 1.176 91 F HN 0.841 nan 8.300 nan 0.000 0.440 92 G N 2.089 110.922 108.800 0.054 0.000 2.443 92 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.209 92 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.209 92 G C -0.130 174.723 174.900 -0.079 0.000 1.176 92 G CA -0.200 44.795 45.100 -0.175 0.000 1.074 92 G HN 0.815 nan 8.290 nan 0.000 0.577 93 F N -1.196 118.771 119.950 0.027 0.000 2.185 93 F HA -0.272 4.255 4.527 -0.000 0.000 0.318 93 F C 2.236 178.093 175.800 0.096 0.000 1.440 93 F CA 2.203 60.214 58.000 0.018 0.000 0.920 93 F CB -1.141 37.781 39.000 -0.131 0.000 4.125 93 F HN 0.574 nan 8.300 nan 0.000 0.137 94 R N 1.515 122.211 120.500 0.326 0.000 2.334 94 R HA 0.397 4.737 4.340 -0.000 0.000 0.220 94 R C 1.216 177.601 176.300 0.141 0.000 0.917 94 R CA 0.625 56.844 56.100 0.198 0.000 1.073 94 R CB 0.085 30.488 30.300 0.172 0.000 1.056 94 R HN 0.948 nan 8.270 nan 0.000 0.506 95 G N 1.591 110.484 108.800 0.155 0.000 2.160 95 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.251 95 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.251 95 G C 0.513 175.462 174.900 0.082 0.000 1.008 95 G CA 0.452 45.615 45.100 0.105 0.000 0.724 95 G HN 0.454 nan 8.290 nan 0.000 0.514 96 E N -1.164 119.097 120.200 0.102 0.000 2.216 96 E HA 0.113 4.463 4.350 -0.000 0.000 0.192 96 E C 2.471 179.097 176.600 0.043 0.000 0.988 96 E CA 1.206 57.648 56.400 0.070 0.000 0.834 96 E CB 0.237 29.984 29.700 0.078 0.000 0.772 96 E HN 0.722 nan 8.360 nan 0.000 0.479 97 V N -0.701 119.231 119.914 0.030 0.000 2.854 97 V HA 0.015 4.135 4.120 -0.000 0.000 0.236 97 V C 0.395 176.398 176.094 -0.152 0.000 1.157 97 V CA 0.158 62.428 62.300 -0.050 0.000 1.187 97 V CB 0.290 32.074 31.823 -0.065 0.000 0.949 97 V HN 0.173 nan 8.190 nan 0.000 0.488 98 M N 1.173 120.636 119.600 -0.229 0.000 2.212 98 M HA -0.098 4.382 4.480 -0.000 0.000 0.193 98 M C 0.338 176.196 176.300 -0.737 0.000 0.493 98 M CA 1.384 56.438 55.300 -0.409 0.000 0.427 98 M CB -2.862 29.705 32.600 -0.056 0.000 1.120 98 M HN 0.961 nan 8.290 nan 0.000 0.929 99 G N -0.382 107.804 108.800 -1.023 0.000 2.315 99 G HA2 0.499 4.459 3.960 -0.000 0.000 0.294 99 G HA3 0.499 4.459 3.960 -0.000 0.000 0.294 99 G C -3.341 171.307 174.900 -0.419 0.000 1.300 99 G CA -0.870 43.814 45.100 -0.692 0.000 0.843 99 G HN 0.117 nan 8.290 nan 0.000 0.527 100 P HA 0.549 nan 4.420 nan 0.000 0.271 100 P C -0.271 176.986 177.300 -0.072 0.000 1.216 100 P CA 0.467 63.517 63.100 -0.084 0.000 0.776 100 P CB 1.805 33.489 31.700 -0.026 0.000 0.881 101 L N 0.000 121.197 121.223 -0.043 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 101 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502