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 1vos_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.300 177.300 0.001 0.000 0.000 16 P CA 0.000 63.100 63.100 0.001 0.000 0.000 16 P CB 0.000 31.701 31.700 0.001 0.000 0.000 17 S N -1.285 114.416 115.700 0.001 0.000 3.423 17 S HA -0.060 4.410 4.470 -0.000 0.000 0.847 17 S C -0.093 174.508 174.600 0.001 0.000 1.172 17 S CA 1.161 59.362 58.200 0.001 0.000 0.998 17 S CB -0.245 62.955 63.200 0.000 0.000 0.656 17 S HN 0.921 nan 8.310 nan 0.000 0.293 18 R N 1.521 122.022 120.500 0.002 0.000 3.404 18 R HA 0.673 5.013 4.340 -0.000 0.000 0.243 18 R C -0.140 176.161 176.300 0.002 0.000 1.474 18 R CA -0.648 55.454 56.100 0.003 0.000 1.018 18 R CB 0.708 31.012 30.300 0.006 0.000 1.568 18 R HN 0.707 nan 8.270 nan 0.000 0.498 19 K N -0.422 119.980 120.400 0.003 0.000 2.092 19 K HA 0.622 4.942 4.320 -0.000 0.000 0.256 19 K C -0.842 175.760 176.600 0.003 0.000 1.041 19 K CA -0.443 55.845 56.287 0.000 0.000 1.070 19 K CB 1.259 33.758 32.500 -0.002 0.000 1.707 19 K HN 0.536 nan 8.250 nan 0.000 0.750 20 A N 1.243 124.063 122.820 0.000 0.000 2.448 20 A HA 0.110 4.430 4.320 -0.000 0.000 0.239 20 A C -0.544 177.051 177.584 0.018 0.000 1.080 20 A CA 0.149 52.188 52.037 0.003 0.000 0.779 20 A CB 0.085 19.078 19.000 -0.010 0.000 1.026 20 A HN 0.478 nan 8.150 nan 0.000 0.499 21 K N 0.799 121.214 120.400 0.026 0.000 2.351 21 K HA 0.370 4.690 4.320 -0.000 0.000 0.287 21 K C -1.075 175.570 176.600 0.075 0.000 1.068 21 K CA 0.524 56.837 56.287 0.042 0.000 0.998 21 K CB -0.351 32.173 32.500 0.040 0.000 0.968 21 K HN 0.353 nan 8.250 nan 0.000 0.464 22 V N 5.206 125.173 119.914 0.089 0.000 2.588 22 V HA 0.521 4.641 4.120 -0.000 0.000 0.304 22 V C 0.316 176.481 176.094 0.117 0.000 1.042 22 V CA -0.715 61.681 62.300 0.160 0.000 0.877 22 V CB 1.668 33.590 31.823 0.166 0.000 0.996 22 V HN 0.923 nan 8.190 nan 0.000 0.425 23 K N 3.026 123.492 120.400 0.111 0.000 2.475 23 K HA 0.699 5.019 4.320 -0.000 0.000 0.304 23 K C -0.874 175.665 176.600 -0.102 0.000 2.145 23 K CA 0.351 56.643 56.287 0.009 0.000 1.121 23 K CB 0.926 33.440 32.500 0.023 0.000 3.238 23 K HN 0.737 nan 8.250 nan 0.000 0.873 24 A N 1.746 124.536 122.820 -0.049 0.000 3.422 24 A HA 0.349 4.669 4.320 -0.000 0.000 0.271 24 A C -0.036 177.577 177.584 0.050 0.000 1.104 24 A CA -0.403 51.610 52.037 -0.039 0.000 0.899 24 A CB 0.489 19.492 19.000 0.006 0.000 1.309 24 A HN 0.461 nan 8.150 nan 0.000 0.580 25 T N 1.217 115.820 114.554 0.082 0.000 2.542 25 T HA -0.020 4.330 4.350 -0.000 0.000 0.257 25 T C 1.303 176.053 174.700 0.083 0.000 1.111 25 T CA 0.977 63.137 62.100 0.100 0.000 1.203 25 T CB -0.252 68.707 68.868 0.152 0.000 0.866 25 T HN 0.382 nan 8.240 nan 0.000 0.399 26 L N 0.227 121.537 121.223 0.145 0.000 2.425 26 L HA 0.399 4.739 4.340 -0.000 0.000 0.225 26 L C 1.829 178.521 176.870 -0.298 0.000 1.222 26 L CA 0.974 55.824 54.840 0.017 0.000 0.832 26 L CB -0.573 41.566 42.059 0.133 0.000 1.238 26 L HN 0.643 nan 8.230 nan 0.000 0.533 27 G N -1.373 107.000 108.800 -0.712 0.000 3.912 27 G HA2 0.067 4.027 3.960 -0.000 0.000 0.203 27 G HA3 0.067 4.027 3.960 -0.000 0.000 0.203 27 G C 0.711 175.029 174.900 -0.969 0.000 1.112 27 G CA -0.143 44.290 45.100 -1.111 0.000 0.871 27 G HN 0.533 nan 8.290 nan 0.000 0.549 28 E N 0.635 120.430 120.200 -0.676 0.000 2.265 28 E HA 0.031 4.381 4.350 -0.000 0.000 0.196 28 E C 1.154 177.599 176.600 -0.257 0.000 0.996 28 E CA 0.541 56.744 56.400 -0.327 0.000 0.832 28 E CB -0.269 29.343 29.700 -0.146 0.000 0.756 28 E HN 0.681 nan 8.360 nan 0.000 0.491 29 F N 0.360 120.298 119.950 -0.020 0.000 2.112 29 F HA 0.532 5.059 4.527 -0.000 0.000 0.268 29 F C 0.131 175.914 175.800 -0.028 0.000 1.100 29 F CA -1.293 56.693 58.000 -0.024 0.000 1.170 29 F CB -0.064 38.916 39.000 -0.034 0.000 1.714 29 F HN -0.213 nan 8.300 nan 0.000 0.525 30 D N -1.728 118.915 120.400 0.405 0.000 2.746 30 D HA 0.211 4.851 4.640 -0.000 0.000 0.211 30 D C -0.982 175.400 176.300 0.136 0.000 1.242 30 D CA -0.473 53.664 54.000 0.229 0.000 0.790 30 D CB 0.775 41.644 40.800 0.115 0.000 1.744 30 D HN 0.625 nan 8.370 nan 0.000 0.520 31 L N 3.100 124.381 121.223 0.097 0.000 2.933 31 L HA 0.245 4.585 4.340 -0.000 0.000 0.258 31 L C 1.442 178.342 176.870 0.050 0.000 1.253 31 L CA 0.384 55.241 54.840 0.028 0.000 1.096 31 L CB -0.412 41.655 42.059 0.014 0.000 1.432 31 L HN 0.366 nan 8.230 nan 0.000 0.418 32 R N -1.192 119.356 120.500 0.080 0.000 2.834 32 R HA 0.053 4.393 4.340 -0.000 0.000 0.129 32 R C 0.033 176.467 176.300 0.223 0.000 0.870 32 R CA -0.197 55.989 56.100 0.144 0.000 1.989 32 R CB 0.180 30.543 30.300 0.105 0.000 1.647 32 R HN 0.142 nan 8.270 nan 0.000 0.512 33 D N 0.050 120.540 120.400 0.151 0.000 2.417 33 D HA 0.015 4.655 4.640 -0.000 0.000 0.250 33 D C 0.128 176.532 176.300 0.172 0.000 1.166 33 D CA 0.469 54.569 54.000 0.166 0.000 0.881 33 D CB 0.531 41.394 40.800 0.105 0.000 1.164 33 D HN 0.186 nan 8.370 nan 0.000 0.467 34 Y N 2.437 122.754 120.300 0.028 0.000 2.479 34 Y HA 0.139 4.689 4.550 0.000 0.000 0.283 34 Y C 2.199 178.115 175.900 0.027 0.000 1.109 34 Y CA -0.060 58.055 58.100 0.025 0.000 1.239 34 Y CB 0.109 38.581 38.460 0.019 0.000 1.108 34 Y HN 0.361 nan 8.280 nan 0.000 0.548 35 R N 1.231 121.832 120.500 0.169 0.000 2.139 35 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 35 R C -0.347 175.994 176.300 0.068 0.000 1.145 35 R CA 1.459 57.620 56.100 0.102 0.000 0.976 35 R CB -0.800 29.547 30.300 0.078 0.000 0.866 35 R HN 0.488 nan 8.270 nan 0.000 0.449 36 N N -0.224 118.511 118.700 0.059 0.000 2.644 36 N HA 0.121 4.861 4.740 -0.000 0.000 0.313 36 N C -1.123 174.404 175.510 0.030 0.000 1.863 36 N CA -0.397 52.680 53.050 0.046 0.000 0.918 36 N CB 1.647 40.167 38.487 0.055 0.000 1.320 36 N HN -0.197 nan 8.380 nan 0.000 0.490 37 V N 1.004 120.908 119.914 -0.018 0.000 2.788 37 V HA -0.033 4.087 4.120 -0.000 0.000 0.307 37 V C 0.921 176.994 176.094 -0.035 0.000 1.069 37 V CA 1.084 63.332 62.300 -0.086 0.000 1.173 37 V CB 1.302 33.014 31.823 -0.186 0.000 0.925 37 V HN 0.542 nan 8.190 nan 0.000 0.492 38 E N 2.884 123.058 120.200 -0.042 0.000 3.875 38 E HA 0.016 4.366 4.350 -0.000 0.000 0.239 38 E C 1.513 178.101 176.600 -0.021 0.000 1.293 38 E CA 0.732 57.132 56.400 -0.001 0.000 1.646 38 E CB 0.081 29.828 29.700 0.078 0.000 1.954 38 E HN 0.316 nan 8.360 nan 0.000 0.686 39 V N 2.934 122.786 119.914 -0.104 0.000 2.453 39 V HA -0.213 3.907 4.120 -0.000 0.000 0.252 39 V C 2.363 178.432 176.094 -0.042 0.000 1.068 39 V CA 1.847 64.107 62.300 -0.067 0.000 1.070 39 V CB -0.538 30.954 31.823 -0.551 0.000 0.664 39 V HN 0.297 nan 8.190 nan 0.000 0.461 40 L N -0.540 120.615 121.223 -0.112 0.000 2.353 40 L HA -0.166 4.174 4.340 -0.000 0.000 0.220 40 L C 2.404 179.236 176.870 -0.063 0.000 1.133 40 L CA 2.062 56.839 54.840 -0.105 0.000 0.798 40 L CB -0.582 41.373 42.059 -0.174 0.000 0.922 40 L HN 0.382 nan 8.230 nan 0.000 0.445 41 K N -0.583 119.790 120.400 -0.044 0.000 2.267 41 K HA 0.014 4.334 4.320 -0.000 0.000 0.213 41 K C 2.381 178.957 176.600 -0.039 0.000 1.060 41 K CA -0.371 55.893 56.287 -0.038 0.000 0.935 41 K CB 0.144 32.621 32.500 -0.039 0.000 1.096 41 K HN -0.123 nan 8.250 nan 0.000 0.468 42 R N 0.545 121.020 120.500 -0.042 0.000 2.113 42 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 42 R C 1.994 178.169 176.300 -0.208 0.000 1.129 42 R CA 1.980 57.989 56.100 -0.151 0.000 0.915 42 R CB -0.791 29.379 30.300 -0.216 0.000 0.837 42 R HN 0.225 nan 8.270 nan 0.000 0.430 43 F N 0.809 120.696 119.950 -0.105 0.000 2.699 43 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 43 F C 1.364 177.112 175.800 -0.087 0.000 1.154 43 F CA -0.096 57.845 58.000 -0.099 0.000 1.457 43 F CB -0.360 38.561 39.000 -0.133 0.000 1.106 43 F HN 0.044 nan 8.300 nan 0.000 0.585 44 L N -0.012 121.245 121.223 0.057 0.000 2.472 44 L HA 0.228 4.568 4.340 -0.000 0.000 0.260 44 L C 0.887 177.751 176.870 -0.011 0.000 1.209 44 L CA -0.415 54.431 54.840 0.011 0.000 0.817 44 L CB 0.550 42.600 42.059 -0.014 0.000 1.106 44 L HN 0.091 nan 8.230 nan 0.000 0.479 45 S N 0.800 116.490 115.700 -0.016 0.000 2.573 45 S HA 0.038 4.508 4.470 -0.000 0.000 0.277 45 S C 0.479 175.062 174.600 -0.027 0.000 1.346 45 S CA -0.323 57.864 58.200 -0.022 0.000 1.034 45 S CB 0.516 63.701 63.200 -0.025 0.000 0.879 45 S HN 0.721 nan 8.310 nan 0.000 0.528 46 E N 0.771 120.954 120.200 -0.028 0.000 2.494 46 E HA 0.081 4.431 4.350 -0.000 0.000 0.193 46 E C -0.064 176.524 176.600 -0.021 0.000 1.074 46 E CA 0.228 56.612 56.400 -0.027 0.000 0.867 46 E CB 0.096 29.779 29.700 -0.028 0.000 0.924 46 E HN 0.674 nan 8.360 nan 0.000 0.502 47 T N -2.086 112.455 114.554 -0.023 0.000 2.831 47 T HA 0.356 4.706 4.350 -0.000 0.000 0.287 47 T C 0.991 175.672 174.700 -0.033 0.000 1.070 47 T CA -0.476 61.611 62.100 -0.022 0.000 1.010 47 T CB 1.514 70.369 68.868 -0.022 0.000 1.264 47 T HN 0.050 nan 8.240 nan 0.000 0.532 48 G N -0.068 108.706 108.800 -0.044 0.000 2.777 48 G HA2 0.068 4.028 3.960 -0.000 0.000 0.211 48 G HA3 0.068 4.028 3.960 -0.000 0.000 0.211 48 G C 0.180 175.019 174.900 -0.102 0.000 1.149 48 G CA -0.171 44.884 45.100 -0.076 0.000 0.785 48 G HN 0.556 nan 8.290 nan 0.000 0.536 49 K N 1.157 121.508 120.400 -0.082 0.000 2.437 49 K HA 0.067 4.387 4.320 -0.000 0.000 0.277 49 K C -0.019 176.541 176.600 -0.068 0.000 1.073 49 K CA 0.045 56.284 56.287 -0.079 0.000 1.105 49 K CB 0.852 33.320 32.500 -0.052 0.000 0.881 49 K HN 0.162 nan 8.250 nan 0.000 0.475 50 I N 4.941 125.465 120.570 -0.077 0.000 2.752 50 I HA -0.137 4.033 4.170 -0.000 0.000 0.286 50 I C 0.628 176.721 176.117 -0.041 0.000 1.180 50 I CA 0.029 61.294 61.300 -0.058 0.000 1.404 50 I CB -0.150 37.815 38.000 -0.059 0.000 1.389 50 I HN 0.380 nan 8.210 nan 0.000 0.549 51 L N 9.256 130.460 121.223 -0.032 0.000 2.700 51 L HA -0.101 4.239 4.340 -0.000 0.000 0.276 51 L C -1.404 175.454 176.870 -0.020 0.000 1.200 51 L CA -0.742 54.084 54.840 -0.023 0.000 0.951 51 L CB -0.281 41.768 42.059 -0.017 0.000 1.226 51 L HN 0.473 nan 8.230 nan 0.000 0.489 52 P HA -0.023 nan 4.420 nan 0.000 0.206 52 P C 1.152 178.445 177.300 -0.011 0.000 1.212 52 P CA 0.646 63.737 63.100 -0.014 0.000 0.919 52 P CB 0.266 31.958 31.700 -0.013 0.000 0.755 53 R N -2.944 117.551 120.500 -0.008 0.000 3.359 53 R HA 0.194 4.534 4.340 -0.000 0.000 0.098 53 R C 1.985 178.284 176.300 -0.002 0.000 0.779 53 R CA 0.350 56.447 56.100 -0.006 0.000 1.967 53 R CB -0.284 30.013 30.300 -0.005 0.000 1.617 53 R HN -0.160 nan 8.270 nan 0.000 0.469 54 R N 1.115 121.614 120.500 -0.001 0.000 2.234 54 R HA 0.102 4.442 4.340 -0.000 0.000 0.209 54 R C 1.854 178.157 176.300 0.005 0.000 1.077 54 R CA 1.480 57.581 56.100 0.002 0.000 0.866 54 R CB -0.620 29.680 30.300 -0.000 0.000 0.764 54 R HN -0.020 nan 8.270 nan 0.000 0.459 55 R N 0.986 121.488 120.500 0.004 0.000 2.371 55 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 55 R C 1.774 178.082 176.300 0.014 0.000 1.132 55 R CA 1.238 57.343 56.100 0.007 0.000 1.027 55 R CB -0.942 29.358 30.300 -0.000 0.000 0.848 55 R HN 0.446 nan 8.270 nan 0.000 0.479 56 T N -0.647 113.912 114.554 0.008 0.000 2.897 56 T HA -0.085 4.265 4.350 -0.000 0.000 0.271 56 T C 1.574 176.287 174.700 0.022 0.000 1.084 56 T CA 1.387 63.491 62.100 0.007 0.000 1.123 56 T CB -0.089 68.776 68.868 -0.006 0.000 0.865 56 T HN 0.582 nan 8.240 nan 0.000 0.496 57 G N 0.938 109.758 108.800 0.033 0.000 3.444 57 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.222 57 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.222 57 G C 0.868 175.777 174.900 0.015 0.000 1.358 57 G CA 0.500 45.634 45.100 0.057 0.000 0.880 57 G HN 0.485 nan 8.290 nan 0.000 0.555 58 L N 0.649 121.859 121.223 -0.021 0.000 1.947 58 L HA 0.320 4.660 4.340 -0.000 0.000 0.211 58 L C 2.510 179.369 176.870 -0.018 0.000 1.098 58 L CA 2.723 57.539 54.840 -0.040 0.000 0.767 58 L CB -0.511 41.509 42.059 -0.065 0.000 0.891 58 L HN 0.928 nan 8.230 nan 0.000 0.436 59 S N -3.716 111.973 115.700 -0.018 0.000 6.738 59 S HA 0.222 4.692 4.470 -0.000 0.000 0.094 59 S C 0.594 175.187 174.600 -0.011 0.000 1.459 59 S CA 0.040 58.234 58.200 -0.010 0.000 1.010 59 S CB 0.599 63.793 63.200 -0.009 0.000 1.538 59 S HN 0.264 nan 8.310 nan 0.000 0.569 60 G N 0.727 109.520 108.800 -0.012 0.000 2.540 60 G HA2 0.225 4.185 3.960 -0.000 0.000 0.163 60 G HA3 0.225 4.185 3.960 -0.000 0.000 0.163 60 G C 0.828 175.722 174.900 -0.010 0.000 1.501 60 G CA 0.688 45.782 45.100 -0.011 0.000 0.715 60 G HN 0.561 nan 8.290 nan 0.000 1.086 61 K N 0.766 121.161 120.400 -0.009 0.000 2.057 61 K HA 0.032 4.352 4.320 -0.000 0.000 0.206 61 K C 1.526 178.121 176.600 -0.008 0.000 1.050 61 K CA 1.194 57.477 56.287 -0.007 0.000 0.935 61 K CB -0.036 32.461 32.500 -0.005 0.000 0.715 61 K HN 0.270 nan 8.250 nan 0.000 0.439 62 E N -0.142 120.051 120.200 -0.012 0.000 2.416 62 E HA -0.091 4.259 4.350 -0.000 0.000 0.189 62 E C 0.914 177.502 176.600 -0.021 0.000 1.091 62 E CA 0.046 56.437 56.400 -0.015 0.000 0.889 62 E CB 0.546 30.233 29.700 -0.022 0.000 1.015 62 E HN 0.205 nan 8.360 nan 0.000 0.479 63 Q N -0.017 119.773 119.800 -0.017 0.000 2.288 63 Q HA 0.091 4.431 4.340 -0.000 0.000 0.256 63 Q C 1.452 177.445 176.000 -0.011 0.000 0.835 63 Q CA 0.311 56.104 55.803 -0.018 0.000 0.958 63 Q CB 0.368 29.094 28.738 -0.020 0.000 1.125 63 Q HN 0.056 nan 8.270 nan 0.000 0.513 64 R N 0.184 120.679 120.500 -0.007 0.000 2.115 64 R HA -0.108 4.232 4.340 -0.000 0.000 0.239 64 R C 1.801 178.101 176.300 -0.001 0.000 1.133 64 R CA 2.199 58.297 56.100 -0.004 0.000 0.935 64 R CB -0.475 29.823 30.300 -0.002 0.000 0.853 64 R HN 0.283 nan 8.270 nan 0.000 0.433 65 I N 0.137 120.708 120.570 0.002 0.000 3.228 65 I HA -0.087 4.083 4.170 -0.000 0.000 0.279 65 I C 2.036 178.160 176.117 0.011 0.000 1.221 65 I CA -0.011 61.294 61.300 0.008 0.000 1.458 65 I CB -0.078 37.929 38.000 0.011 0.000 1.105 65 I HN 0.068 nan 8.210 nan 0.000 0.445 66 L N 1.968 123.193 121.223 0.004 0.000 2.089 66 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 66 L C 2.642 179.515 176.870 0.005 0.000 1.079 66 L CA 2.135 56.977 54.840 0.002 0.000 0.758 66 L CB -0.724 41.325 42.059 -0.015 0.000 0.891 66 L HN 0.251 nan 8.230 nan 0.000 0.433 67 A N -0.504 122.316 122.820 -0.001 0.000 1.903 67 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 67 A C 2.328 179.918 177.584 0.010 0.000 1.191 67 A CA 2.530 54.565 52.037 -0.003 0.000 0.638 67 A CB -0.589 18.406 19.000 -0.008 0.000 0.823 67 A HN 0.597 nan 8.150 nan 0.000 0.451 68 K N -1.453 118.957 120.400 0.018 0.000 2.228 68 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 68 K C 1.969 178.600 176.600 0.051 0.000 1.051 68 K CA 1.218 57.522 56.287 0.029 0.000 0.960 68 K CB -0.283 32.231 32.500 0.022 0.000 0.743 68 K HN 0.421 nan 8.250 nan 0.000 0.458 69 T N 1.688 116.277 114.554 0.058 0.000 2.803 69 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 69 T C 1.758 176.558 174.700 0.166 0.000 1.052 69 T CA 1.173 63.336 62.100 0.105 0.000 1.136 69 T CB -0.086 68.833 68.868 0.085 0.000 0.864 69 T HN 0.176 nan 8.240 nan 0.000 0.467 70 I N -0.257 120.373 120.570 0.100 0.000 3.265 70 I HA 0.140 4.310 4.170 -0.000 0.000 0.282 70 I C 2.308 178.485 176.117 0.099 0.000 1.207 70 I CA 0.348 61.708 61.300 0.101 0.000 1.449 70 I CB -0.171 37.839 38.000 0.017 0.000 1.121 70 I HN 0.040 nan 8.210 nan 0.000 0.442 71 K N 1.833 122.271 120.400 0.063 0.000 2.211 71 K HA -0.148 4.171 4.320 -0.000 0.000 0.204 71 K C 2.160 178.801 176.600 0.068 0.000 1.047 71 K CA 1.164 57.481 56.287 0.049 0.000 0.935 71 K CB 0.053 32.571 32.500 0.030 0.000 0.728 71 K HN 0.245 nan 8.250 nan 0.000 0.452 72 R N -0.040 120.508 120.500 0.080 0.000 2.103 72 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 72 R C 2.373 178.714 176.300 0.069 0.000 1.142 72 R CA 1.386 57.518 56.100 0.054 0.000 0.960 72 R CB -0.553 29.758 30.300 0.018 0.000 0.858 72 R HN 0.230 nan 8.270 nan 0.000 0.439 73 A N 1.524 124.424 122.820 0.133 0.000 1.948 73 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 73 A C 2.113 179.752 177.584 0.092 0.000 1.177 73 A CA 1.511 53.631 52.037 0.138 0.000 0.636 73 A CB -0.471 18.626 19.000 0.162 0.000 0.815 73 A HN 0.267 nan 8.150 nan 0.000 0.449 74 R N -0.682 119.870 120.500 0.087 0.000 2.109 74 R HA -0.121 4.219 4.340 -0.000 0.000 0.227 74 R C 2.081 178.427 176.300 0.078 0.000 1.132 74 R CA 1.923 58.081 56.100 0.096 0.000 0.907 74 R CB -0.656 29.713 30.300 0.116 0.000 0.825 74 R HN 0.578 nan 8.270 nan 0.000 0.432 75 I N 1.219 121.828 120.570 0.064 0.000 2.423 75 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 75 I C 1.787 177.921 176.117 0.029 0.000 1.151 75 I CA 1.134 62.460 61.300 0.043 0.000 1.421 75 I CB -0.179 37.840 38.000 0.032 0.000 1.079 75 I HN 0.205 nan 8.210 nan 0.000 0.431 76 L N 0.561 121.802 121.223 0.029 0.000 2.645 76 L HA 0.170 4.510 4.340 -0.000 0.000 0.235 76 L C 1.775 178.664 176.870 0.031 0.000 1.150 76 L CA 0.440 55.290 54.840 0.017 0.000 0.911 76 L CB -0.546 41.511 42.059 -0.002 0.000 1.077 76 L HN 0.471 nan 8.230 nan 0.000 0.438 77 G N 0.707 109.531 108.800 0.041 0.000 2.270 77 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.268 77 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.268 77 G C 1.041 175.973 174.900 0.053 0.000 0.982 77 G CA 0.891 46.017 45.100 0.042 0.000 0.628 77 G HN 0.419 nan 8.290 nan 0.000 0.544 78 L N -0.603 120.660 121.223 0.067 0.000 2.261 78 L HA 0.360 4.700 4.340 -0.000 0.000 0.216 78 L C 0.933 177.849 176.870 0.078 0.000 1.114 78 L CA 1.258 56.150 54.840 0.086 0.000 0.777 78 L CB -0.029 42.116 42.059 0.143 0.000 0.910 78 L HN 0.411 nan 8.230 nan 0.000 0.440 79 L N -1.705 119.564 121.223 0.076 0.000 2.465 79 L HA 0.366 4.706 4.340 -0.000 0.000 0.257 79 L C -2.027 174.894 176.870 0.085 0.000 0.988 79 L CA -1.735 53.147 54.840 0.070 0.000 0.827 79 L CB 2.227 44.324 42.059 0.064 0.000 1.397 79 L HN -0.255 nan 8.230 nan 0.000 0.410 80 P HA 0.107 nan 4.420 nan 0.000 0.273 80 P C 0.434 177.877 177.300 0.238 0.000 1.324 80 P CA 0.606 63.783 63.100 0.129 0.000 0.728 80 P CB 0.933 32.696 31.700 0.105 0.000 1.614 81 F N -1.888 118.067 119.950 0.009 0.000 2.423 81 F HA 0.335 4.862 4.527 -0.000 0.000 0.269 81 F C 1.048 176.852 175.800 0.006 0.000 0.880 81 F CA 0.894 58.899 58.000 0.008 0.000 1.134 81 F CB 0.181 39.185 39.000 0.006 0.000 1.143 81 F HN 0.142 nan 8.300 nan 0.000 0.802 82 T N -0.760 113.872 114.554 0.131 0.000 2.787 82 T HA 0.410 4.760 4.350 -0.000 0.000 0.297 82 T C -0.730 173.996 174.700 0.044 0.000 1.221 82 T CA -0.525 61.588 62.100 0.022 0.000 1.006 82 T CB 1.501 70.367 68.868 -0.004 0.000 1.328 82 T HN 0.108 nan 8.240 nan 0.000 0.509 83 E N 0.292 120.502 120.200 0.016 0.000 3.232 83 E HA 0.630 4.980 4.350 -0.000 0.000 0.248 83 E C -0.984 175.626 176.600 0.017 0.000 1.048 83 E CA -0.899 55.511 56.400 0.016 0.000 1.204 83 E CB 0.617 30.318 29.700 0.001 0.000 1.535 83 E HN 0.254 nan 8.360 nan 0.000 0.567 84 K N -0.054 120.352 120.400 0.010 0.000 2.328 84 K HA 0.593 4.913 4.320 -0.000 0.000 0.246 84 K C -1.250 175.351 176.600 0.002 0.000 0.955 84 K CA -0.501 55.791 56.287 0.009 0.000 0.817 84 K CB 1.716 34.222 32.500 0.010 0.000 1.208 84 K HN 0.210 nan 8.250 nan 0.000 0.432 85 L N -0.226 120.999 121.223 0.002 0.000 2.630 85 L HA 0.678 5.018 4.340 -0.000 0.000 0.249 85 L C -1.643 175.227 176.870 -0.001 0.000 1.130 85 L CA -0.823 54.016 54.840 -0.002 0.000 0.987 85 L CB 2.204 44.261 42.059 -0.004 0.000 1.575 85 L HN 0.387 nan 8.230 nan 0.000 0.386 86 V N 0.897 120.810 119.914 -0.002 0.000 2.971 86 V HA 0.590 4.710 4.120 -0.000 0.000 0.309 86 V C -0.257 175.836 176.094 -0.002 0.000 1.130 86 V CA -0.756 61.543 62.300 -0.002 0.000 0.964 86 V CB 1.962 33.784 31.823 -0.003 0.000 1.029 86 V HN 0.616 nan 8.190 nan 0.000 0.427 87 R N 0.649 121.148 120.500 -0.001 0.000 3.994 87 R HA -0.179 4.161 4.340 -0.000 0.000 0.403 87 R C 0.424 176.724 176.300 -0.000 0.000 1.126 87 R CA 1.400 57.499 56.100 -0.001 0.000 1.143 87 R CB -1.926 28.373 30.300 -0.002 0.000 1.695 87 R HN 1.009 nan 8.270 nan 0.000 0.555 88 K N 0.000 120.400 120.400 0.000 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.287 56.287 0.000 0.000 0.838 88 K CB 0.000 32.501 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543