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 3ohc_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 0.000 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 V N 1.540 121.454 119.914 -0.001 0.000 2.881 2 V HA 0.627 4.747 4.120 0.000 0.000 0.303 2 V C -0.320 175.753 176.094 -0.035 0.000 1.070 2 V CA 0.176 62.455 62.300 -0.036 0.000 1.074 2 V CB 0.966 32.760 31.823 -0.049 0.000 1.012 2 V HN 0.872 nan 8.190 nan 0.000 0.482 3 K N 3.900 124.257 120.400 -0.071 0.000 2.469 3 K HA 0.637 4.958 4.320 0.000 0.000 0.268 3 K C -1.893 174.667 176.600 -0.066 0.000 1.027 3 K CA -0.887 55.375 56.287 -0.041 0.000 0.893 3 K CB 2.185 34.673 32.500 -0.019 0.000 1.460 3 K HN 0.551 nan 8.250 nan 0.000 0.449 4 I N 2.018 122.578 120.570 -0.018 0.000 2.468 4 I HA 0.400 4.571 4.170 0.000 0.000 0.285 4 I C -0.366 175.758 176.117 0.011 0.000 1.039 4 I CA -0.308 60.985 61.300 -0.011 0.000 1.074 4 I CB 1.578 39.594 38.000 0.027 0.000 1.228 4 I HN 0.585 nan 8.210 nan 0.000 0.436 5 R N 4.176 124.685 120.500 0.014 0.000 2.826 5 R HA 0.684 5.025 4.340 0.000 0.000 0.269 5 R C -1.955 174.382 176.300 0.061 0.000 1.031 5 R CA -1.037 55.081 56.100 0.030 0.000 0.900 5 R CB 0.800 31.113 30.300 0.021 0.000 1.318 5 R HN 0.165 nan 8.270 nan 0.000 0.447 6 L N 1.448 122.710 121.223 0.065 0.000 2.265 6 L HA 0.534 4.874 4.340 0.000 0.000 0.288 6 L C -0.137 176.847 176.870 0.190 0.000 1.058 6 L CA -0.178 54.746 54.840 0.140 0.000 0.809 6 L CB 1.259 43.318 42.059 -0.000 0.000 1.179 6 L HN 0.791 nan 8.230 nan 0.000 0.429 7 A N 5.077 128.032 122.820 0.224 0.000 2.280 7 A HA 0.452 4.772 4.320 0.000 0.000 0.320 7 A C 0.559 178.102 177.584 -0.069 0.000 1.366 7 A CA -0.638 51.455 52.037 0.094 0.000 0.938 7 A CB 0.049 19.156 19.000 0.179 0.000 1.157 7 A HN 0.676 nan 8.150 nan 0.000 0.536 8 R N 0.922 121.325 120.500 -0.161 0.000 2.817 8 R HA 0.314 4.654 4.340 0.000 0.000 0.264 8 R C -1.116 174.745 176.300 -0.732 0.000 1.009 8 R CA 1.178 57.061 56.100 -0.361 0.000 1.133 8 R CB 0.174 30.303 30.300 -0.286 0.000 1.013 8 R HN 0.617 nan 8.270 nan 0.000 0.453 9 F N -1.655 118.219 119.950 -0.127 0.000 2.877 9 F HA 0.391 4.918 4.527 0.000 0.000 0.319 9 F C 0.352 176.107 175.800 -0.075 0.000 1.174 9 F CA 0.207 58.167 58.000 -0.067 0.000 0.903 9 F CB 1.165 40.146 39.000 -0.030 0.000 1.357 9 F HN 0.789 nan 8.300 nan 0.000 0.472 10 G N 1.135 110.013 108.800 0.130 0.000 2.757 10 G HA2 0.010 3.970 3.960 0.000 0.000 0.686 10 G HA3 0.010 3.970 3.960 0.000 0.000 0.686 10 G C -0.385 174.524 174.900 0.014 0.000 1.452 10 G CA -0.628 44.486 45.100 0.023 0.000 0.922 10 G HN 0.860 nan 8.290 nan 0.000 0.588 11 S N 0.538 116.240 115.700 0.004 0.000 2.687 11 S HA 0.214 4.684 4.470 0.000 0.000 0.248 11 S C 0.998 175.574 174.600 -0.041 0.000 1.390 11 S CA 0.491 58.681 58.200 -0.017 0.000 0.963 11 S CB 0.414 63.610 63.200 -0.007 0.000 0.957 11 S HN 0.857 nan 8.310 nan 0.000 0.584 12 K N 0.564 120.907 120.400 -0.095 0.000 2.401 12 K HA -0.014 4.306 4.320 0.000 0.000 0.278 12 K C -0.386 176.104 176.600 -0.182 0.000 1.018 12 K CA -0.064 56.084 56.287 -0.231 0.000 0.981 12 K CB -0.034 32.255 32.500 -0.350 0.000 0.933 12 K HN 0.675 nan 8.250 nan 0.000 0.477 13 H N 0.890 119.961 119.070 0.001 0.000 2.820 13 H HA -0.195 4.361 4.556 0.000 0.000 0.295 13 H C -0.689 174.645 175.328 0.011 0.000 1.187 13 H CA 0.927 56.977 56.048 0.005 0.000 1.144 13 H CB -1.463 28.303 29.762 0.007 0.000 1.354 13 H HN 0.627 nan 8.280 nan 0.000 0.395 14 N N -0.102 118.650 118.700 0.088 0.000 2.636 14 N HA 0.171 4.911 4.740 0.000 0.000 0.287 14 N C -2.830 172.730 175.510 0.084 0.000 1.817 14 N CA -1.464 51.645 53.050 0.098 0.000 0.842 14 N CB 0.793 39.358 38.487 0.130 0.000 1.353 14 N HN -0.001 nan 8.380 nan 0.000 0.500 15 P HA -0.009 nan 4.420 nan 0.000 0.269 15 P C -0.524 176.605 177.300 -0.285 0.000 1.200 15 P CA 0.892 63.845 63.100 -0.244 0.000 0.779 15 P CB 0.322 31.893 31.700 -0.214 0.000 0.841 16 H N -1.097 117.683 119.070 -0.483 0.000 3.932 16 H HA 0.170 4.726 4.556 0.000 0.000 0.211 16 H C -0.495 174.785 175.328 -0.081 0.000 1.212 16 H CA -0.294 55.645 56.048 -0.182 0.000 1.232 16 H CB -0.841 28.910 29.762 -0.018 0.000 3.042 16 H HN 0.297 nan 8.280 nan 0.000 0.548 17 Y N 0.628 120.989 120.300 0.100 0.000 2.844 17 Y HA -0.100 4.450 4.550 0.000 0.000 0.350 17 Y C 1.067 177.150 175.900 0.305 0.000 1.277 17 Y CA 0.705 58.899 58.100 0.155 0.000 1.478 17 Y CB 0.443 38.913 38.460 0.017 0.000 1.346 17 Y HN 0.238 nan 8.280 nan 0.000 0.660 18 R N 2.331 123.134 120.500 0.505 0.000 2.468 18 R HA 0.315 4.655 4.340 0.000 0.000 0.302 18 R C -1.519 174.933 176.300 0.253 0.000 1.041 18 R CA -0.851 55.489 56.100 0.400 0.000 0.899 18 R CB 0.492 31.093 30.300 0.501 0.000 1.167 18 R HN 0.508 nan 8.270 nan 0.000 0.483 19 I N 4.950 125.635 120.570 0.191 0.000 2.769 19 I HA 0.022 4.192 4.170 0.000 0.000 0.285 19 I C 0.311 176.426 176.117 -0.005 0.000 1.173 19 I CA 0.582 61.940 61.300 0.097 0.000 1.389 19 I CB 0.122 38.163 38.000 0.069 0.000 1.404 19 I HN 0.285 nan 8.210 nan 0.000 0.544 20 V N 7.218 127.115 119.914 -0.028 0.000 3.188 20 V HA 0.529 4.649 4.120 0.000 0.000 0.305 20 V C -0.807 175.220 176.094 -0.112 0.000 1.232 20 V CA -0.753 61.462 62.300 -0.140 0.000 1.043 20 V CB 3.197 34.888 31.823 -0.219 0.000 1.068 20 V HN 0.428 nan 8.190 nan 0.000 0.439 21 V N 1.140 120.938 119.914 -0.194 0.000 2.313 21 V HA 0.845 4.965 4.120 0.000 0.000 0.278 21 V C -0.071 175.881 176.094 -0.238 0.000 1.017 21 V CA 0.024 62.148 62.300 -0.294 0.000 0.823 21 V CB 0.371 31.782 31.823 -0.688 0.000 1.010 21 V HN 0.981 nan 8.190 nan 0.000 0.443 22 T N 0.698 115.171 114.554 -0.134 0.000 2.768 22 T HA 0.514 4.864 4.350 0.000 0.000 0.268 22 T C -0.676 173.971 174.700 -0.089 0.000 0.969 22 T CA -0.519 61.536 62.100 -0.075 0.000 1.008 22 T CB 1.857 70.728 68.868 0.004 0.000 1.371 22 T HN 0.752 nan 8.240 nan 0.000 0.587 23 D N -0.461 119.912 120.400 -0.046 0.000 2.193 23 D HA 0.417 5.057 4.640 0.000 0.000 0.244 23 D C 1.319 177.610 176.300 -0.015 0.000 1.064 23 D CA -0.460 53.521 54.000 -0.031 0.000 0.845 23 D CB 1.944 42.733 40.800 -0.019 0.000 1.148 23 D HN 0.651 nan 8.370 nan 0.000 0.464 24 A N 4.679 127.492 122.820 -0.011 0.000 2.054 24 A HA -0.224 4.096 4.320 0.000 0.000 0.223 24 A C 1.735 179.318 177.584 -0.002 0.000 1.169 24 A CA 1.317 53.351 52.037 -0.005 0.000 0.655 24 A CB -0.255 18.745 19.000 -0.001 0.000 0.812 24 A HN 0.698 nan 8.150 nan 0.000 0.462 25 R N -0.876 119.623 120.500 -0.002 0.000 2.391 25 R HA 0.176 4.516 4.340 0.000 0.000 0.249 25 R C 0.364 176.663 176.300 -0.001 0.000 0.957 25 R CA -0.277 55.823 56.100 -0.001 0.000 1.093 25 R CB 0.214 30.514 30.300 -0.000 0.000 1.156 25 R HN 0.357 nan 8.270 nan 0.000 0.526 26 R N 1.937 122.436 120.500 -0.001 0.000 2.541 26 R HA 0.175 4.515 4.340 0.000 0.000 0.263 26 R C 0.315 176.615 176.300 0.000 0.000 1.112 26 R CA -0.384 55.717 56.100 0.000 0.000 1.170 26 R CB 0.674 30.977 30.300 0.005 0.000 1.167 26 R HN 0.046 nan 8.270 nan 0.000 0.582 27 K N 0.802 121.201 120.400 -0.003 0.000 2.098 27 K HA 0.178 4.498 4.320 0.000 0.000 0.257 27 K C 0.788 177.385 176.600 -0.004 0.000 0.999 27 K CA -0.548 55.735 56.287 -0.006 0.000 0.924 27 K CB 1.465 33.957 32.500 -0.014 0.000 1.028 27 K HN 0.490 nan 8.250 nan 0.000 0.466 28 R N 0.892 121.386 120.500 -0.010 0.000 2.264 28 R HA -0.214 4.126 4.340 0.000 0.000 0.223 28 R C 0.288 176.570 176.300 -0.030 0.000 1.090 28 R CA 2.568 58.661 56.100 -0.012 0.000 0.857 28 R CB -0.446 29.841 30.300 -0.022 0.000 0.835 28 R HN 0.736 nan 8.270 nan 0.000 0.428 29 D N 0.508 120.857 120.400 -0.085 0.000 2.841 29 D HA 0.114 4.754 4.640 0.000 0.000 0.244 29 D C 0.287 176.558 176.300 -0.048 0.000 1.228 29 D CA 0.659 54.574 54.000 -0.142 0.000 0.872 29 D CB -0.122 40.539 40.800 -0.231 0.000 1.082 29 D HN 0.461 nan 8.370 nan 0.000 0.457 30 G N 0.091 108.889 108.800 -0.003 0.000 2.504 30 G HA2 0.057 4.018 3.960 0.000 0.000 0.257 30 G HA3 0.057 4.018 3.960 0.000 0.000 0.257 30 G C 0.014 174.903 174.900 -0.018 0.000 1.451 30 G CA -0.603 44.494 45.100 -0.005 0.000 1.059 30 G HN 0.094 nan 8.290 nan 0.000 0.550 31 K N 0.841 121.217 120.400 -0.040 0.000 2.231 31 K HA 0.209 4.530 4.320 0.000 0.000 0.275 31 K C -0.811 175.758 176.600 -0.052 0.000 1.105 31 K CA -0.392 55.831 56.287 -0.107 0.000 0.931 31 K CB 0.011 32.462 32.500 -0.082 0.000 1.296 31 K HN 0.536 nan 8.250 nan 0.000 0.446 32 Y N 2.783 123.096 120.300 0.020 0.000 2.309 32 Y HA 0.171 4.721 4.550 0.000 0.000 0.327 32 Y C 1.022 176.906 175.900 -0.025 0.000 1.172 32 Y CA -1.325 56.772 58.100 -0.004 0.000 1.280 32 Y CB 0.550 39.026 38.460 0.027 0.000 1.234 32 Y HN 0.279 nan 8.280 nan 0.000 0.512 33 I N 0.947 121.626 120.570 0.182 0.000 2.394 33 I HA -0.052 4.118 4.170 0.000 0.000 0.251 33 I C 0.667 176.878 176.117 0.157 0.000 1.136 33 I CA 1.103 62.443 61.300 0.066 0.000 1.425 33 I CB -1.278 36.618 38.000 -0.173 0.000 1.079 33 I HN 0.916 nan 8.210 nan 0.000 0.425 34 E N 0.358 120.647 120.200 0.149 0.000 2.401 34 E HA 0.156 4.506 4.350 0.000 0.000 0.283 34 E C -1.111 175.376 176.600 -0.189 0.000 1.053 34 E CA -0.616 55.849 56.400 0.110 0.000 0.842 34 E CB 1.882 31.718 29.700 0.226 0.000 1.222 34 E HN 0.012 nan 8.360 nan 0.000 0.429 35 K N 4.219 124.477 120.400 -0.236 0.000 2.172 35 K HA 0.450 4.771 4.320 0.000 0.000 0.276 35 K C -0.017 176.534 176.600 -0.082 0.000 1.013 35 K CA -0.485 55.603 56.287 -0.332 0.000 0.913 35 K CB 0.578 32.891 32.500 -0.311 0.000 1.055 35 K HN 0.497 nan 8.250 nan 0.000 0.461 36 I N 1.088 121.622 120.570 -0.060 0.000 2.926 36 I HA 0.452 4.622 4.170 0.000 0.000 0.295 36 I C -0.160 175.953 176.117 -0.007 0.000 1.463 36 I CA -0.549 60.753 61.300 0.003 0.000 0.892 36 I CB 0.813 38.840 38.000 0.045 0.000 1.874 36 I HN 0.802 nan 8.210 nan 0.000 0.620 37 G N 2.726 111.537 108.800 0.019 0.000 2.730 37 G HA2 -0.213 3.747 3.960 0.000 0.000 0.686 37 G HA3 -0.213 3.747 3.960 0.000 0.000 0.686 37 G C -0.891 174.068 174.900 0.098 0.000 1.343 37 G CA -0.168 44.934 45.100 0.003 0.000 0.826 37 G HN 0.899 nan 8.290 nan 0.000 0.582 38 Y N -2.038 118.298 120.300 0.060 0.000 2.782 38 Y HA 0.900 5.450 4.550 0.000 0.000 0.329 38 Y C 0.024 176.071 175.900 0.244 0.000 1.192 38 Y CA -1.303 56.880 58.100 0.138 0.000 1.216 38 Y CB 1.223 39.758 38.460 0.125 0.000 1.447 38 Y HN 1.630 nan 8.280 nan 0.000 0.616 39 Y N 1.074 121.555 120.300 0.303 0.000 2.168 39 Y HA 0.207 4.758 4.550 0.000 0.000 0.313 39 Y C -2.410 173.674 175.900 0.307 0.000 1.290 39 Y CA -2.164 56.056 58.100 0.201 0.000 1.410 39 Y CB 0.576 39.099 38.460 0.105 0.000 1.306 39 Y HN 0.807 nan 8.280 nan 0.000 0.384 40 D N 9.104 129.762 120.400 0.431 0.000 2.467 40 D HA 0.450 5.090 4.640 0.000 0.000 0.220 40 D C -2.097 174.316 176.300 0.188 0.000 1.103 40 D CA -2.430 51.586 54.000 0.027 0.000 0.886 40 D CB 1.540 42.342 40.800 0.003 0.000 1.025 40 D HN 0.306 nan 8.370 nan 0.000 0.514 41 P HA -0.057 nan 4.420 nan 0.000 0.250 41 P C 0.521 177.903 177.300 0.138 0.000 1.239 41 P CA 0.368 63.599 63.100 0.218 0.000 0.756 41 P CB 0.178 31.909 31.700 0.051 0.000 1.013 42 R N -0.105 120.421 120.500 0.043 0.000 2.404 42 R HA 0.118 4.458 4.340 0.000 0.000 0.237 42 R C 0.482 176.728 176.300 -0.091 0.000 0.907 42 R CA -0.207 55.877 56.100 -0.027 0.000 1.063 42 R CB 0.075 30.352 30.300 -0.037 0.000 1.134 42 R HN -0.007 nan 8.270 nan 0.000 0.529 43 K N 0.408 120.759 120.400 -0.081 0.000 3.003 43 K HA -0.191 4.130 4.320 0.000 0.000 0.257 43 K C 0.877 177.404 176.600 -0.121 0.000 0.958 43 K CA 1.277 57.422 56.287 -0.237 0.000 0.707 43 K CB -2.225 29.782 32.500 -0.821 0.000 1.279 43 K HN 0.406 nan 8.250 nan 0.000 0.479 44 T N -4.437 110.103 114.554 -0.023 0.000 2.995 44 T HA -0.060 4.290 4.350 0.000 0.000 0.269 44 T C 0.909 175.635 174.700 0.044 0.000 1.091 44 T CA 0.934 63.036 62.100 0.003 0.000 1.128 44 T CB 0.157 69.041 68.868 0.027 0.000 0.891 44 T HN 0.230 nan 8.240 nan 0.000 0.492 45 T N 3.469 118.081 114.554 0.097 0.000 2.824 45 T HA 0.425 4.775 4.350 0.000 0.000 0.280 45 T C -1.752 173.062 174.700 0.189 0.000 0.995 45 T CA -1.592 60.594 62.100 0.143 0.000 1.009 45 T CB 1.974 70.957 68.868 0.192 0.000 0.955 45 T HN 0.003 nan 8.240 nan 0.000 0.452 46 P HA -0.033 nan 4.420 nan 0.000 0.223 46 P C -0.281 177.230 177.300 0.352 0.000 1.144 46 P CA 0.922 64.145 63.100 0.204 0.000 0.783 46 P CB 0.137 31.919 31.700 0.137 0.000 0.771 47 D N -0.063 120.539 120.400 0.335 0.000 2.736 47 D HA 0.050 4.691 4.640 0.000 0.000 0.293 47 D C 1.259 177.779 176.300 0.366 0.000 1.241 47 D CA -0.567 53.611 54.000 0.297 0.000 0.965 47 D CB -0.273 40.657 40.800 0.217 0.000 0.992 47 D HN 0.217 nan 8.370 nan 0.000 0.510 48 W N 0.589 121.967 121.300 0.130 0.000 2.441 48 W HA 0.143 4.803 4.660 0.000 0.000 0.302 48 W C 0.212 176.845 176.519 0.189 0.000 1.191 48 W CA -0.071 57.395 57.345 0.202 0.000 1.327 48 W CB -0.990 28.590 29.460 0.199 0.000 1.128 48 W HN 0.133 nan 8.180 nan 0.000 0.522 49 L N 1.760 122.615 121.223 -0.613 0.000 2.400 49 L HA 0.614 4.954 4.340 0.000 0.000 0.264 49 L C -0.124 176.398 176.870 -0.580 0.000 1.061 49 L CA -0.720 53.741 54.840 -0.632 0.000 0.799 49 L CB 1.081 42.528 42.059 -1.020 0.000 1.240 49 L HN -0.028 nan 8.230 nan 0.000 0.461 50 K N 1.906 121.986 120.400 -0.534 0.000 2.712 50 K HA 0.403 4.724 4.320 0.000 0.000 0.274 50 K C -2.443 173.955 176.600 -0.336 0.000 1.025 50 K CA -0.425 55.574 56.287 -0.480 0.000 0.904 50 K CB 1.082 33.167 32.500 -0.691 0.000 1.392 50 K HN 0.393 nan 8.250 nan 0.000 0.392 51 V N 3.649 123.425 119.914 -0.229 0.000 2.614 51 V HA 0.121 4.241 4.120 0.000 0.000 0.281 51 V C -0.690 175.338 176.094 -0.110 0.000 1.031 51 V CA -1.020 61.188 62.300 -0.154 0.000 0.899 51 V CB 1.474 33.197 31.823 -0.167 0.000 1.037 51 V HN 0.776 nan 8.190 nan 0.000 0.456 52 D N 3.362 123.722 120.400 -0.067 0.000 2.502 52 D HA 0.016 4.656 4.640 0.000 0.000 0.249 52 D C 1.170 177.441 176.300 -0.048 0.000 1.188 52 D CA 0.579 54.552 54.000 -0.044 0.000 0.890 52 D CB 1.867 42.659 40.800 -0.013 0.000 1.140 52 D HN 0.460 nan 8.370 nan 0.000 0.505 53 V N 1.934 121.809 119.914 -0.065 0.000 2.992 53 V HA 0.017 4.137 4.120 0.000 0.000 0.250 53 V C 2.003 178.063 176.094 -0.055 0.000 1.090 53 V CA 0.310 62.562 62.300 -0.079 0.000 1.101 53 V CB -0.210 31.553 31.823 -0.101 0.000 0.743 53 V HN 0.336 nan 8.190 nan 0.000 0.468 54 E N 1.139 121.312 120.200 -0.044 0.000 2.118 54 E HA -0.162 4.188 4.350 0.000 0.000 0.195 54 E C 2.395 178.979 176.600 -0.027 0.000 0.992 54 E CA 1.290 57.668 56.400 -0.036 0.000 0.804 54 E CB -0.159 29.517 29.700 -0.040 0.000 0.741 54 E HN 0.558 nan 8.360 nan 0.000 0.458 55 R N -0.036 120.455 120.500 -0.016 0.000 2.052 55 R HA 0.102 4.442 4.340 0.000 0.000 0.224 55 R C 2.350 178.705 176.300 0.092 0.000 1.149 55 R CA 0.972 57.078 56.100 0.010 0.000 0.962 55 R CB -0.973 29.364 30.300 0.062 0.000 0.856 55 R HN 0.108 nan 8.270 nan 0.000 0.433 56 A N 2.268 125.145 122.820 0.095 0.000 2.009 56 A HA -0.247 4.073 4.320 0.000 0.000 0.222 56 A C 2.200 179.823 177.584 0.065 0.000 1.175 56 A CA 1.546 53.641 52.037 0.097 0.000 0.651 56 A CB -0.414 18.575 19.000 -0.020 0.000 0.815 56 A HN 0.171 nan 8.150 nan 0.000 0.459 57 R N -1.808 118.700 120.500 0.014 0.000 2.088 57 R HA -0.173 4.167 4.340 0.000 0.000 0.232 57 R C 2.059 178.370 176.300 0.017 0.000 1.136 57 R CA 1.806 57.905 56.100 -0.001 0.000 0.926 57 R CB -1.380 28.910 30.300 -0.017 0.000 0.837 57 R HN 0.697 nan 8.270 nan 0.000 0.429 58 Y N 0.423 120.637 120.300 -0.143 0.000 2.002 58 Y HA -0.339 4.211 4.550 0.000 0.000 0.268 58 Y C 2.344 178.117 175.900 -0.211 0.000 1.177 58 Y CA 2.171 60.113 58.100 -0.262 0.000 1.111 58 Y CB -0.825 37.341 38.460 -0.489 0.000 0.952 58 Y HN 0.122 nan 8.280 nan 0.000 0.491 59 W N 0.036 121.462 121.300 0.210 0.000 2.364 59 W HA -0.213 4.447 4.660 0.000 0.000 0.281 59 W C 2.279 178.792 176.519 -0.009 0.000 1.219 59 W CA 0.947 58.354 57.345 0.103 0.000 1.220 59 W CB -0.427 29.115 29.460 0.137 0.000 1.127 59 W HN 0.151 nan 8.180 nan 0.000 0.556 60 L N 0.098 121.427 121.223 0.178 0.000 2.179 60 L HA -0.165 4.175 4.340 0.000 0.000 0.208 60 L C 2.707 179.582 176.870 0.009 0.000 1.096 60 L CA 1.456 56.356 54.840 0.100 0.000 0.779 60 L CB -0.879 41.240 42.059 0.100 0.000 0.922 60 L HN -0.010 nan 8.230 nan 0.000 0.443 61 S N -0.268 115.380 115.700 -0.087 0.000 2.423 61 S HA -0.085 4.385 4.470 0.000 0.000 0.231 61 S C 1.331 175.826 174.600 -0.175 0.000 1.014 61 S CA 0.880 58.993 58.200 -0.145 0.000 0.965 61 S CB -0.427 62.644 63.200 -0.215 0.000 0.785 61 S HN 0.300 nan 8.310 nan 0.000 0.495 62 V N -2.031 117.756 119.914 -0.213 0.000 3.043 62 V HA 0.720 4.840 4.120 0.000 0.000 0.357 62 V C 0.708 176.797 176.094 -0.007 0.000 1.372 62 V CA -0.481 61.732 62.300 -0.146 0.000 1.214 62 V CB -0.928 30.747 31.823 -0.247 0.000 1.224 62 V HN 0.769 nan 8.190 nan 0.000 0.507 63 G N 0.167 108.978 108.800 0.019 0.000 3.450 63 G HA2 0.384 4.344 3.960 0.000 0.000 0.668 63 G HA3 0.384 4.344 3.960 0.000 0.000 0.668 63 G C -0.111 174.844 174.900 0.092 0.000 0.941 63 G CA -0.059 45.071 45.100 0.051 0.000 0.766 63 G HN 2.163 nan 8.290 nan 0.000 0.451 64 A N 3.490 126.367 122.820 0.095 0.000 3.330 64 A HA 0.565 4.885 4.320 0.000 0.000 0.256 64 A C 0.332 177.963 177.584 0.078 0.000 1.185 64 A CA -0.202 51.894 52.037 0.099 0.000 0.940 64 A CB 0.360 19.459 19.000 0.167 0.000 1.397 64 A HN 1.099 nan 8.150 nan 0.000 0.678 65 Q N 1.364 121.197 119.800 0.056 0.000 2.398 65 Q HA 0.103 4.443 4.340 0.000 0.000 0.329 65 Q C -2.449 173.579 176.000 0.045 0.000 1.079 65 Q CA 0.077 55.908 55.803 0.047 0.000 1.041 65 Q CB 0.021 28.775 28.738 0.028 0.000 1.084 65 Q HN 0.534 nan 8.270 nan 0.000 0.386 66 P HA 0.228 nan 4.420 nan 0.000 0.295 66 P C -0.676 176.647 177.300 0.039 0.000 1.319 66 P CA -0.640 62.492 63.100 0.053 0.000 0.940 66 P CB 1.119 32.871 31.700 0.087 0.000 1.192 67 T N 1.325 115.896 114.554 0.028 0.000 2.854 67 T HA -0.048 4.302 4.350 0.000 0.000 0.336 67 T C 1.155 175.867 174.700 0.019 0.000 1.095 67 T CA 0.378 62.487 62.100 0.016 0.000 1.118 67 T CB -0.124 68.749 68.868 0.008 0.000 1.025 67 T HN 0.416 nan 8.240 nan 0.000 0.549 68 D N 1.410 121.814 120.400 0.006 0.000 2.077 68 D HA -0.101 4.539 4.640 0.000 0.000 0.193 68 D C 2.273 178.578 176.300 0.008 0.000 0.989 68 D CA 1.856 55.856 54.000 0.001 0.000 0.831 68 D CB -0.865 39.931 40.800 -0.007 0.000 0.979 68 D HN 0.751 nan 8.370 nan 0.000 0.449 69 T N -1.291 113.265 114.554 0.004 0.000 3.427 69 T HA 0.229 4.580 4.350 0.000 0.000 0.256 69 T C 1.123 175.833 174.700 0.017 0.000 1.172 69 T CA 0.882 62.987 62.100 0.008 0.000 1.018 69 T CB -0.157 68.710 68.868 -0.002 0.000 0.981 69 T HN 0.110 nan 8.240 nan 0.000 0.555 70 A N 0.394 123.230 122.820 0.027 0.000 2.074 70 A HA 0.409 4.729 4.320 0.000 0.000 0.200 70 A C 2.291 179.918 177.584 0.073 0.000 1.335 70 A CA 0.064 52.125 52.037 0.040 0.000 0.922 70 A CB -0.228 18.796 19.000 0.040 0.000 0.972 70 A HN 0.437 nan 8.150 nan 0.000 0.475 71 R N 0.236 120.794 120.500 0.096 0.000 2.083 71 R HA -0.140 4.200 4.340 0.000 0.000 0.237 71 R C 2.425 178.842 176.300 0.194 0.000 1.137 71 R CA 1.737 57.950 56.100 0.188 0.000 0.951 71 R CB -0.264 30.069 30.300 0.055 0.000 0.851 71 R HN 0.538 nan 8.270 nan 0.000 0.434 72 R N 0.651 121.197 120.500 0.076 0.000 2.122 72 R HA -0.193 4.147 4.340 0.000 0.000 0.236 72 R C 2.254 178.555 176.300 0.001 0.000 1.129 72 R CA 2.111 58.234 56.100 0.039 0.000 0.925 72 R CB -0.591 29.713 30.300 0.007 0.000 0.850 72 R HN 0.246 nan 8.270 nan 0.000 0.431 73 L N 0.934 122.121 121.223 -0.059 0.000 2.261 73 L HA -0.184 4.156 4.340 0.000 0.000 0.216 73 L C 2.429 179.217 176.870 -0.136 0.000 1.114 73 L CA 0.715 55.450 54.840 -0.175 0.000 0.777 73 L CB -0.302 41.631 42.059 -0.210 0.000 0.910 73 L HN 0.340 nan 8.230 nan 0.000 0.440 74 L N -0.688 120.514 121.223 -0.035 0.000 2.034 74 L HA -0.144 4.196 4.340 0.000 0.000 0.203 74 L C 2.844 179.631 176.870 -0.139 0.000 1.074 74 L CA 1.126 55.900 54.840 -0.111 0.000 0.748 74 L CB -0.486 41.511 42.059 -0.103 0.000 0.905 74 L HN 0.273 nan 8.230 nan 0.000 0.439 75 R N 0.615 121.224 120.500 0.182 0.000 2.097 75 R HA -0.249 4.091 4.340 0.000 0.000 0.236 75 R C 1.910 178.241 176.300 0.051 0.000 1.135 75 R CA 1.734 58.006 56.100 0.286 0.000 0.934 75 R CB -0.342 30.214 30.300 0.427 0.000 0.846 75 R HN 0.305 nan 8.270 nan 0.000 0.431 76 Q N -0.259 119.541 119.800 0.000 0.000 2.362 76 Q HA -0.021 4.319 4.340 0.000 0.000 0.210 76 Q C -0.564 175.351 176.000 -0.142 0.000 0.924 76 Q CA 0.561 56.325 55.803 -0.064 0.000 0.982 76 Q CB 0.130 28.819 28.738 -0.082 0.000 1.028 76 Q HN 0.487 nan 8.270 nan 0.000 0.482 77 A N -0.683 122.055 122.820 -0.137 0.000 2.504 77 A HA 0.419 4.739 4.320 0.000 0.000 0.263 77 A C 0.567 178.061 177.584 -0.150 0.000 0.885 77 A CA 0.157 52.087 52.037 -0.178 0.000 1.086 77 A CB 0.258 19.121 19.000 -0.229 0.000 1.203 77 A HN 0.459 nan 8.150 nan 0.000 0.496 78 G N -0.709 108.023 108.800 -0.114 0.000 2.422 78 G HA2 -0.059 3.901 3.960 0.000 0.000 0.290 78 G HA3 -0.059 3.901 3.960 0.000 0.000 0.290 78 G C 0.466 175.271 174.900 -0.158 0.000 1.059 78 G CA 0.448 45.488 45.100 -0.101 0.000 1.242 78 G HN 0.981 nan 8.290 nan 0.000 0.520 79 V N -0.394 119.374 119.914 -0.243 0.000 2.996 79 V HA 0.295 4.415 4.120 0.000 0.000 0.235 79 V C 2.063 177.882 176.094 -0.458 0.000 1.205 79 V CA 1.801 63.823 62.300 -0.464 0.000 1.225 79 V CB -0.133 31.200 31.823 -0.818 0.000 0.995 79 V HN 0.459 nan 8.190 nan 0.000 0.484 80 F N 0.033 119.968 119.950 -0.024 0.000 2.619 80 F HA 0.321 4.848 4.527 0.000 0.000 0.293 80 F C 1.401 177.190 175.800 -0.018 0.000 1.119 80 F CA -0.114 57.875 58.000 -0.018 0.000 1.445 80 F CB -0.052 38.937 39.000 -0.018 0.000 1.119 80 F HN -0.080 nan 8.300 nan 0.000 0.573 81 R N 1.991 122.561 120.500 0.117 0.000 2.740 81 R HA -0.095 4.245 4.340 0.000 0.000 0.263 81 R C 1.175 177.497 176.300 0.037 0.000 0.997 81 R CA 1.036 57.173 56.100 0.061 0.000 1.108 81 R CB 0.350 30.665 30.300 0.025 0.000 0.969 81 R HN 0.326 nan 8.270 nan 0.000 0.431 82 Q N 0.914 120.731 119.800 0.028 0.000 2.024 82 Q HA 0.048 4.388 4.340 0.000 0.000 0.227 82 Q C -0.059 175.946 176.000 0.008 0.000 0.720 82 Q CA -0.192 55.621 55.803 0.016 0.000 0.884 82 Q CB 0.502 29.253 28.738 0.023 0.000 1.212 82 Q HN 0.738 nan 8.270 nan 0.000 0.450 83 E N 1.300 121.506 120.200 0.009 0.000 3.092 83 E HA -0.269 4.081 4.350 0.000 0.000 0.398 83 E C 0.321 176.923 176.600 0.004 0.000 1.486 83 E CA 1.932 58.335 56.400 0.005 0.000 1.183 83 E CB -1.848 27.852 29.700 0.001 0.000 1.571 83 E HN 0.708 nan 8.360 nan 0.000 0.502 84 A N 0.000 122.821 122.820 0.002 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486