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 2nz7_1_A DATA FIRST_RESID 14 DATA SEQUENCE SESHPHIQLL KSNRELLVTH IRNTQCLVDN LLKNDYFSAE DAEIVCACPT DATA SEQUENCE QPDKVRKILD LVQSKGEEVS EFFLYLLQQL ADAYVDLRPW LLE 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.494 174.600 -0.177 0.000 1.055 14 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 14 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 15 E N 1.044 121.149 120.200 -0.157 0.000 2.479 15 E HA 0.325 4.676 4.350 0.002 0.000 0.193 15 E C -0.136 176.291 176.600 -0.290 0.000 1.049 15 E CA 0.079 56.400 56.400 -0.131 0.000 0.870 15 E CB 0.310 29.993 29.700 -0.027 0.000 0.944 15 E HN 0.252 nan 8.360 nan 0.000 0.492 16 S N 1.053 116.511 115.700 -0.403 0.000 2.508 16 S HA 0.309 4.780 4.470 0.002 0.000 0.284 16 S C -0.855 173.405 174.600 -0.567 0.000 1.192 16 S CA -0.637 57.357 58.200 -0.343 0.000 1.070 16 S CB 0.735 63.835 63.200 -0.166 0.000 1.004 16 S HN 0.271 nan 8.310 nan 0.000 0.493 17 H N 3.170 122.250 119.070 0.017 0.000 2.906 17 H HA 0.239 4.797 4.556 0.002 0.000 0.324 17 H C -2.072 173.269 175.328 0.022 0.000 0.973 17 H CA -1.752 54.315 56.048 0.032 0.000 1.321 17 H CB 1.748 31.537 29.762 0.045 0.000 1.535 17 H HN 0.358 nan 8.280 nan 0.000 0.518 18 P HA -0.168 nan 4.420 nan 0.000 0.217 18 P C 1.142 178.374 177.300 -0.113 0.000 1.150 18 P CA 1.432 64.498 63.100 -0.057 0.000 0.832 18 P CB 0.541 32.153 31.700 -0.147 0.000 0.787 19 H N -0.641 118.479 119.070 0.083 0.000 2.436 19 H HA 0.114 4.671 4.556 0.002 0.000 0.294 19 H C 2.312 177.685 175.328 0.074 0.000 1.048 19 H CA 0.655 56.748 56.048 0.075 0.000 1.353 19 H CB -0.274 29.532 29.762 0.074 0.000 1.414 19 H HN 0.153 nan 8.280 nan 0.000 0.536 20 I N 1.290 121.966 120.570 0.178 0.000 2.163 20 I HA -0.317 3.854 4.170 0.002 0.000 0.243 20 I C 2.423 178.588 176.117 0.080 0.000 1.085 20 I CA 1.380 62.748 61.300 0.113 0.000 1.347 20 I CB -0.361 37.708 38.000 0.116 0.000 1.044 20 I HN 0.230 nan 8.210 nan 0.000 0.408 21 Q N 0.633 120.472 119.800 0.065 0.000 2.124 21 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 21 Q C 2.413 178.428 176.000 0.025 0.000 0.977 21 Q CA 1.349 57.171 55.803 0.032 0.000 0.850 21 Q CB -0.209 28.535 28.738 0.009 0.000 0.901 21 Q HN 0.537 nan 8.270 nan 0.000 0.429 22 L N 0.290 121.526 121.223 0.021 0.000 2.046 22 L HA -0.208 4.133 4.340 0.002 0.000 0.208 22 L C 2.267 179.173 176.870 0.061 0.000 1.077 22 L CA 0.972 55.829 54.840 0.029 0.000 0.747 22 L CB -0.324 41.748 42.059 0.023 0.000 0.896 22 L HN 0.267 nan 8.230 nan 0.000 0.432 23 L N -0.658 120.614 121.223 0.082 0.000 2.056 23 L HA -0.204 4.137 4.340 0.002 0.000 0.207 23 L C 2.614 179.514 176.870 0.050 0.000 1.078 23 L CA 1.285 56.173 54.840 0.081 0.000 0.749 23 L CB -0.472 41.628 42.059 0.068 0.000 0.901 23 L HN 0.196 nan 8.230 nan 0.000 0.433 24 K N -0.268 120.156 120.400 0.039 0.000 2.057 24 K HA -0.105 4.216 4.320 0.002 0.000 0.207 24 K C 2.197 178.815 176.600 0.030 0.000 1.049 24 K CA 1.546 57.851 56.287 0.029 0.000 0.931 24 K CB -0.152 32.363 32.500 0.026 0.000 0.714 24 K HN 0.129 nan 8.250 nan 0.000 0.440 25 S N 1.070 116.788 115.700 0.029 0.000 2.481 25 S HA -0.040 4.431 4.470 0.002 0.000 0.231 25 S C 0.681 175.301 174.600 0.032 0.000 0.996 25 S CA 0.967 59.182 58.200 0.025 0.000 0.942 25 S CB -0.094 63.117 63.200 0.018 0.000 0.768 25 S HN 0.340 nan 8.310 nan 0.000 0.520 26 N N 0.166 118.893 118.700 0.044 0.000 2.282 26 N HA 0.255 4.996 4.740 0.002 0.000 0.240 26 N C 1.141 176.691 175.510 0.067 0.000 1.182 26 N CA -0.216 52.867 53.050 0.055 0.000 0.874 26 N CB 0.392 38.914 38.487 0.059 0.000 1.126 26 N HN 0.159 nan 8.380 nan 0.000 0.516 27 R N 1.151 121.684 120.500 0.055 0.000 2.097 27 R HA -0.149 4.192 4.340 0.002 0.000 0.236 27 R C 1.104 177.442 176.300 0.062 0.000 1.135 27 R CA 1.581 57.713 56.100 0.053 0.000 0.934 27 R CB 0.132 30.453 30.300 0.035 0.000 0.846 27 R HN 0.155 nan 8.270 nan 0.000 0.431 28 E N 0.674 120.909 120.200 0.057 0.000 2.106 28 E HA -0.184 4.168 4.350 0.002 0.000 0.192 28 E C 1.961 178.621 176.600 0.099 0.000 0.984 28 E CA 0.772 57.208 56.400 0.060 0.000 0.806 28 E CB -0.410 29.317 29.700 0.046 0.000 0.750 28 E HN 0.291 nan 8.360 nan 0.000 0.458 29 L N 0.689 121.985 121.223 0.123 0.000 2.013 29 L HA -0.198 4.143 4.340 0.002 0.000 0.212 29 L C 2.208 179.228 176.870 0.249 0.000 1.073 29 L CA 1.609 56.570 54.840 0.202 0.000 0.753 29 L CB -0.482 41.641 42.059 0.105 0.000 0.890 29 L HN 0.073 nan 8.230 nan 0.000 0.432 30 L N -1.956 119.363 121.223 0.160 0.000 2.044 30 L HA -0.156 4.185 4.340 0.002 0.000 0.205 30 L C 2.439 179.390 176.870 0.136 0.000 1.075 30 L CA 0.944 55.880 54.840 0.160 0.000 0.747 30 L CB -0.674 41.485 42.059 0.166 0.000 0.903 30 L HN 0.083 nan 8.230 nan 0.000 0.435 31 V N 0.109 120.081 119.914 0.098 0.000 2.324 31 V HA -0.311 3.810 4.120 0.002 0.000 0.250 31 V C 2.550 178.654 176.094 0.016 0.000 1.060 31 V CA 2.494 64.829 62.300 0.058 0.000 1.042 31 V CB -1.037 30.809 31.823 0.040 0.000 0.650 31 V HN 0.706 nan 8.190 nan 0.000 0.450 32 T N -4.001 110.540 114.554 -0.022 0.000 3.100 32 T HA -0.002 4.349 4.350 0.002 0.000 0.253 32 T C 1.228 175.687 174.700 -0.401 0.000 1.118 32 T CA 0.630 62.611 62.100 -0.198 0.000 1.058 32 T CB -0.191 68.525 68.868 -0.252 0.000 0.953 32 T HN 0.630 nan 8.240 nan 0.000 0.515 33 H N -0.309 118.778 119.070 0.029 0.000 3.233 33 H HA 0.437 4.995 4.556 0.002 0.000 0.263 33 H C 0.015 175.357 175.328 0.023 0.000 1.168 33 H CA -0.434 55.627 56.048 0.022 0.000 1.159 33 H CB 0.929 30.701 29.762 0.018 0.000 1.593 33 H HN 0.382 nan 8.280 nan 0.000 0.580 34 I N 2.193 122.829 120.570 0.110 0.000 2.301 34 I HA 0.155 4.326 4.170 0.002 0.000 0.292 34 I C 1.069 177.219 176.117 0.054 0.000 1.046 34 I CA 0.065 61.414 61.300 0.082 0.000 1.282 34 I CB 1.267 39.326 38.000 0.099 0.000 1.409 34 I HN -0.014 nan 8.210 nan 0.000 0.484 35 R N 3.128 123.655 120.500 0.044 0.000 2.290 35 R HA 0.131 4.473 4.340 0.002 0.000 0.197 35 R C 0.304 176.622 176.300 0.030 0.000 0.913 35 R CA 0.107 56.225 56.100 0.031 0.000 1.040 35 R CB 0.141 30.457 30.300 0.026 0.000 0.992 35 R HN 0.513 nan 8.270 nan 0.000 0.500 36 N N 0.283 119.005 118.700 0.035 0.000 2.430 36 N HA 0.031 4.773 4.740 0.002 0.000 0.290 36 N C 0.087 175.626 175.510 0.048 0.000 1.063 36 N CA -0.128 52.944 53.050 0.035 0.000 0.883 36 N CB 2.015 40.518 38.487 0.027 0.000 1.465 36 N HN -0.048 nan 8.380 nan 0.000 0.493 37 T N 0.262 114.852 114.554 0.060 0.000 3.022 37 T HA 0.000 4.351 4.350 0.002 0.000 0.250 37 T C 1.387 176.135 174.700 0.080 0.000 1.060 37 T CA 0.392 62.542 62.100 0.083 0.000 1.013 37 T CB 0.303 69.232 68.868 0.101 0.000 0.982 37 T HN 0.391 nan 8.240 nan 0.000 0.508 38 Q N 1.195 121.032 119.800 0.063 0.000 2.030 38 Q HA -0.081 4.260 4.340 0.002 0.000 0.204 38 Q C 2.280 178.314 176.000 0.057 0.000 0.986 38 Q CA 2.279 58.118 55.803 0.060 0.000 0.843 38 Q CB -1.218 27.548 28.738 0.046 0.000 0.904 38 Q HN 0.646 nan 8.270 nan 0.000 0.420 39 C N -0.145 119.182 119.300 0.045 0.000 2.396 39 C HA -0.175 4.286 4.460 0.002 0.000 0.277 39 C C 2.569 177.579 174.990 0.034 0.000 1.231 39 C CA 0.883 59.924 59.018 0.038 0.000 1.775 39 C CB -1.330 26.427 27.740 0.028 0.000 2.036 39 C HN 0.530 nan 8.230 nan 0.000 0.484 40 L N 0.000 121.244 121.223 0.036 0.000 2.023 40 L HA -0.087 4.254 4.340 0.002 0.000 0.205 40 L C 2.663 179.557 176.870 0.041 0.000 1.073 40 L CA 1.178 56.041 54.840 0.038 0.000 0.745 40 L CB -0.773 41.344 42.059 0.097 0.000 0.900 40 L HN 0.179 nan 8.230 nan 0.000 0.435 41 V N -0.061 119.889 119.914 0.061 0.000 2.287 41 V HA -0.305 3.816 4.120 0.002 0.000 0.248 41 V C 2.128 178.269 176.094 0.078 0.000 1.053 41 V CA 1.934 64.277 62.300 0.072 0.000 1.027 41 V CB -0.575 31.351 31.823 0.172 0.000 0.646 41 V HN 0.435 nan 8.190 nan 0.000 0.447 42 D N -0.160 120.288 120.400 0.081 0.000 2.149 42 D HA -0.171 4.470 4.640 0.002 0.000 0.198 42 D C 2.101 178.450 176.300 0.082 0.000 0.990 42 D CA 1.276 55.323 54.000 0.079 0.000 0.839 42 D CB -0.438 40.402 40.800 0.067 0.000 0.948 42 D HN 0.456 nan 8.370 nan 0.000 0.460 43 N N 0.129 118.886 118.700 0.094 0.000 2.300 43 N HA -0.040 4.701 4.740 0.002 0.000 0.179 43 N C 1.996 177.626 175.510 0.201 0.000 1.016 43 N CA 0.203 53.346 53.050 0.155 0.000 0.876 43 N CB 0.184 38.778 38.487 0.179 0.000 0.979 43 N HN 0.145 nan 8.380 nan 0.000 0.432 44 L N 0.919 122.224 121.223 0.136 0.000 2.027 44 L HA -0.144 4.197 4.340 0.002 0.000 0.206 44 L C 2.417 179.334 176.870 0.077 0.000 1.074 44 L CA 0.776 55.648 54.840 0.054 0.000 0.745 44 L CB -0.435 41.355 42.059 -0.449 0.000 0.898 44 L HN 0.159 nan 8.230 nan 0.000 0.433 45 L N 0.002 121.288 121.223 0.107 0.000 1.970 45 L HA -0.285 4.056 4.340 0.002 0.000 0.212 45 L C 2.761 179.656 176.870 0.040 0.000 1.071 45 L CA 1.652 56.564 54.840 0.120 0.000 0.751 45 L CB -0.582 41.553 42.059 0.128 0.000 0.889 45 L HN 0.271 nan 8.230 nan 0.000 0.432 46 K N 0.627 121.047 120.400 0.033 0.000 2.113 46 K HA -0.220 4.102 4.320 0.002 0.000 0.208 46 K C 1.237 177.793 176.600 -0.073 0.000 1.047 46 K CA 2.181 58.469 56.287 0.001 0.000 0.928 46 K CB -0.140 32.380 32.500 0.033 0.000 0.716 46 K HN 0.372 nan 8.250 nan 0.000 0.446 47 N N 0.865 119.480 118.700 -0.141 0.000 2.314 47 N HA -0.008 4.734 4.740 0.002 0.000 0.200 47 N C -0.932 174.205 175.510 -0.621 0.000 1.135 47 N CA 0.364 53.183 53.050 -0.386 0.000 0.835 47 N CB 0.612 38.786 38.487 -0.522 0.000 0.989 47 N HN 0.154 nan 8.380 nan 0.000 0.478 48 D N -1.087 119.123 120.400 -0.318 0.000 2.945 48 D HA -0.224 4.417 4.640 0.002 0.000 0.225 48 D C -0.074 176.104 176.300 -0.204 0.000 1.158 48 D CA 0.856 54.721 54.000 -0.226 0.000 0.805 48 D CB -1.291 39.375 40.800 -0.224 0.000 1.098 48 D HN 0.429 nan 8.370 nan 0.000 0.426 49 Y N -1.125 119.163 120.300 -0.020 0.000 2.476 49 Y HA 0.236 4.787 4.550 0.002 0.000 0.283 49 Y C 1.026 177.100 175.900 0.290 0.000 1.109 49 Y CA 0.338 58.465 58.100 0.044 0.000 1.246 49 Y CB 0.368 38.788 38.460 -0.066 0.000 1.068 49 Y HN -0.031 nan 8.280 nan 0.000 0.552 50 F N 0.067 120.099 119.950 0.137 0.000 2.480 50 F HA 0.433 4.960 4.527 0.001 0.000 0.329 50 F C 0.570 176.397 175.800 0.045 0.000 1.091 50 F CA -2.204 55.849 58.000 0.089 0.000 0.972 50 F CB 1.280 40.340 39.000 0.099 0.000 1.150 50 F HN -0.265 nan 8.300 nan 0.000 0.467 51 S N 1.548 117.314 115.700 0.110 0.000 2.693 51 S HA 0.659 5.130 4.470 0.002 0.000 0.276 51 S C 1.029 175.653 174.600 0.040 0.000 1.192 51 S CA -0.186 58.043 58.200 0.048 0.000 0.994 51 S CB 1.403 64.600 63.200 -0.006 0.000 1.012 51 S HN 0.776 nan 8.310 nan 0.000 0.550 52 A N 0.541 123.378 122.820 0.030 0.000 1.892 52 A HA -0.181 4.141 4.320 0.002 0.000 0.218 52 A C 2.106 179.690 177.584 -0.001 0.000 1.188 52 A CA 2.093 54.145 52.037 0.025 0.000 0.631 52 A CB -1.439 17.571 19.000 0.017 0.000 0.822 52 A HN 1.018 nan 8.150 nan 0.000 0.447 53 E N -0.349 119.835 120.200 -0.026 0.000 2.118 53 E HA -0.240 4.111 4.350 0.002 0.000 0.195 53 E C 1.371 177.911 176.600 -0.099 0.000 0.992 53 E CA 1.341 57.711 56.400 -0.050 0.000 0.804 53 E CB -0.139 29.530 29.700 -0.052 0.000 0.741 53 E HN 0.586 nan 8.360 nan 0.000 0.458 54 D N 0.267 120.562 120.400 -0.173 0.000 2.092 54 D HA -0.199 4.443 4.640 0.002 0.000 0.193 54 D C 1.860 178.021 176.300 -0.230 0.000 0.994 54 D CA 1.564 55.341 54.000 -0.372 0.000 0.828 54 D CB -0.401 39.908 40.800 -0.818 0.000 0.963 54 D HN 0.320 nan 8.370 nan 0.000 0.450 55 A N 0.837 123.631 122.820 -0.044 0.000 1.972 55 A HA -0.200 4.121 4.320 0.002 0.000 0.219 55 A C 2.087 179.699 177.584 0.046 0.000 1.169 55 A CA 1.491 53.586 52.037 0.096 0.000 0.635 55 A CB -0.470 18.623 19.000 0.155 0.000 0.810 55 A HN 0.213 nan 8.150 nan 0.000 0.446 56 E N -0.259 119.946 120.200 0.008 0.000 2.072 56 E HA -0.105 4.246 4.350 0.002 0.000 0.191 56 E C 1.829 178.425 176.600 -0.006 0.000 0.985 56 E CA 1.089 57.491 56.400 0.004 0.000 0.801 56 E CB -0.247 29.449 29.700 -0.005 0.000 0.750 56 E HN 0.676 nan 8.360 nan 0.000 0.452 57 I N 0.682 121.231 120.570 -0.034 0.000 2.264 57 I HA -0.270 3.901 4.170 0.002 0.000 0.248 57 I C 2.221 178.329 176.117 -0.015 0.000 1.111 57 I CA 0.858 62.134 61.300 -0.040 0.000 1.382 57 I CB -0.192 37.759 38.000 -0.082 0.000 1.060 57 I HN 0.036 nan 8.210 nan 0.000 0.418 58 V N 0.014 119.931 119.914 0.005 0.000 2.427 58 V HA -0.279 3.842 4.120 0.002 0.000 0.248 58 V C 2.564 178.688 176.094 0.050 0.000 1.051 58 V CA 1.571 63.902 62.300 0.052 0.000 1.048 58 V CB -0.482 31.419 31.823 0.130 0.000 0.666 58 V HN 0.554 nan 8.190 nan 0.000 0.456 59 C N 0.483 119.808 119.300 0.043 0.000 2.432 59 C HA -0.105 4.357 4.460 0.002 0.000 0.277 59 C C 2.979 177.983 174.990 0.024 0.000 1.249 59 C CA 0.753 59.792 59.018 0.036 0.000 1.725 59 C CB -1.344 26.415 27.740 0.032 0.000 2.028 59 C HN 0.607 nan 8.230 nan 0.000 0.477 60 A N -1.069 121.760 122.820 0.016 0.000 2.272 60 A HA -0.073 4.249 4.320 0.002 0.000 0.213 60 A C 0.853 178.443 177.584 0.011 0.000 1.183 60 A CA 0.818 52.861 52.037 0.009 0.000 0.719 60 A CB -0.757 18.244 19.000 0.002 0.000 0.771 60 A HN 0.701 nan 8.150 nan 0.000 0.484 61 C N 1.054 120.365 119.300 0.017 0.000 2.325 61 C HA 0.363 4.824 4.460 0.002 0.000 0.347 61 C C -0.367 174.635 174.990 0.020 0.000 1.263 61 C CA -0.959 58.071 59.018 0.018 0.000 1.806 61 C CB 0.801 28.556 27.740 0.025 0.000 2.405 61 C HN 0.497 nan 8.230 nan 0.000 0.537 62 P HA -0.054 nan 4.420 nan 0.000 0.210 62 P C 0.668 177.978 177.300 0.016 0.000 1.192 62 P CA 1.465 64.573 63.100 0.014 0.000 0.913 62 P CB -0.399 31.306 31.700 0.010 0.000 0.774 63 T N -3.085 111.478 114.554 0.015 0.000 2.882 63 T HA 0.163 4.514 4.350 0.002 0.000 0.287 63 T C 1.226 175.938 174.700 0.021 0.000 1.014 63 T CA -0.371 61.738 62.100 0.015 0.000 1.049 63 T CB 1.309 70.183 68.868 0.010 0.000 1.001 63 T HN -0.072 nan 8.240 nan 0.000 0.525 64 Q N 1.219 121.031 119.800 0.020 0.000 2.050 64 Q HA 0.032 4.373 4.340 0.002 0.000 0.202 64 Q C -0.839 175.180 176.000 0.031 0.000 0.980 64 Q CA 1.770 57.590 55.803 0.028 0.000 0.840 64 Q CB -1.514 27.238 28.738 0.023 0.000 0.898 64 Q HN 0.628 nan 8.270 nan 0.000 0.424 65 P HA -0.117 nan 4.420 nan 0.000 0.216 65 P C 0.374 177.690 177.300 0.026 0.000 1.150 65 P CA 1.526 64.638 63.100 0.021 0.000 0.837 65 P CB -0.073 31.631 31.700 0.007 0.000 0.786 66 D N -0.536 119.878 120.400 0.023 0.000 2.149 66 D HA -0.145 4.496 4.640 0.002 0.000 0.198 66 D C 1.806 178.126 176.300 0.033 0.000 0.990 66 D CA 1.152 55.166 54.000 0.023 0.000 0.839 66 D CB -0.269 40.542 40.800 0.018 0.000 0.948 66 D HN 0.221 nan 8.370 nan 0.000 0.460 67 K N 0.234 120.660 120.400 0.043 0.000 2.057 67 K HA -0.065 4.257 4.320 0.002 0.000 0.206 67 K C 2.203 178.850 176.600 0.077 0.000 1.050 67 K CA 0.582 56.906 56.287 0.062 0.000 0.935 67 K CB -0.059 32.482 32.500 0.068 0.000 0.715 67 K HN 0.001 nan 8.250 nan 0.000 0.439 68 V N 1.499 121.459 119.914 0.075 0.000 2.295 68 V HA -0.265 3.856 4.120 0.002 0.000 0.246 68 V C 2.247 178.375 176.094 0.058 0.000 1.049 68 V CA 1.693 64.047 62.300 0.090 0.000 1.024 68 V CB -0.540 31.340 31.823 0.095 0.000 0.648 68 V HN 0.290 nan 8.190 nan 0.000 0.447 69 R N 0.107 120.632 120.500 0.042 0.000 2.091 69 R HA -0.229 4.112 4.340 0.002 0.000 0.238 69 R C 2.430 178.740 176.300 0.016 0.000 1.136 69 R CA 1.826 57.941 56.100 0.024 0.000 0.959 69 R CB -0.352 29.959 30.300 0.019 0.000 0.856 69 R HN 0.322 nan 8.270 nan 0.000 0.437 70 K N 1.120 121.536 120.400 0.027 0.000 2.103 70 K HA -0.030 4.291 4.320 0.002 0.000 0.204 70 K C 1.769 178.397 176.600 0.046 0.000 1.052 70 K CA 1.208 57.509 56.287 0.023 0.000 0.945 70 K CB -0.189 32.327 32.500 0.027 0.000 0.722 70 K HN 0.090 nan 8.250 nan 0.000 0.443 71 I N 0.377 120.999 120.570 0.086 0.000 2.179 71 I HA -0.294 3.878 4.170 0.002 0.000 0.242 71 I C 2.032 178.125 176.117 -0.039 0.000 1.088 71 I CA 1.123 62.511 61.300 0.146 0.000 1.357 71 I CB -0.211 37.876 38.000 0.144 0.000 1.051 71 I HN 0.100 nan 8.210 nan 0.000 0.409 72 L N 0.124 121.272 121.223 -0.126 0.000 2.017 72 L HA -0.254 4.087 4.340 0.002 0.000 0.208 72 L C 2.219 179.026 176.870 -0.105 0.000 1.073 72 L CA 1.321 56.037 54.840 -0.206 0.000 0.745 72 L CB -0.814 41.179 42.059 -0.110 0.000 0.894 72 L HN 0.246 nan 8.230 nan 0.000 0.432 73 D N 0.208 120.581 120.400 -0.045 0.000 2.133 73 D HA -0.194 4.447 4.640 0.002 0.000 0.195 73 D C 2.359 178.644 176.300 -0.026 0.000 0.997 73 D CA 1.341 55.324 54.000 -0.029 0.000 0.840 73 D CB -0.242 40.546 40.800 -0.020 0.000 0.947 73 D HN 0.266 nan 8.370 nan 0.000 0.452 74 L N 0.074 121.289 121.223 -0.012 0.000 2.027 74 L HA -0.129 4.212 4.340 0.002 0.000 0.206 74 L C 2.595 179.510 176.870 0.075 0.000 1.074 74 L CA 0.527 55.360 54.840 -0.011 0.000 0.745 74 L CB -0.363 41.627 42.059 -0.115 0.000 0.898 74 L HN -0.064 nan 8.230 nan 0.000 0.433 75 V N -0.274 119.695 119.914 0.093 0.000 2.255 75 V HA -0.363 3.758 4.120 0.002 0.000 0.247 75 V C 2.492 178.573 176.094 -0.022 0.000 1.051 75 V CA 1.933 64.242 62.300 0.015 0.000 1.018 75 V CB -0.586 31.059 31.823 -0.296 0.000 0.641 75 V HN 0.493 nan 8.190 nan 0.000 0.445 76 Q N 0.308 120.080 119.800 -0.048 0.000 2.061 76 Q HA -0.218 4.123 4.340 0.002 0.000 0.204 76 Q C 2.445 178.438 176.000 -0.010 0.000 0.984 76 Q CA 2.273 58.063 55.803 -0.022 0.000 0.846 76 Q CB -0.401 28.327 28.738 -0.018 0.000 0.902 76 Q HN 0.799 nan 8.270 nan 0.000 0.421 77 S N 0.331 116.025 115.700 -0.010 0.000 2.447 77 S HA -0.106 4.365 4.470 0.002 0.000 0.233 77 S C 1.579 176.174 174.600 -0.009 0.000 1.006 77 S CA 0.902 59.097 58.200 -0.010 0.000 0.957 77 S CB -0.046 63.144 63.200 -0.016 0.000 0.773 77 S HN 0.215 nan 8.310 nan 0.000 0.507 78 K N 1.084 121.486 120.400 0.003 0.000 2.432 78 K HA 0.335 4.656 4.320 0.002 0.000 0.196 78 K C 1.105 177.690 176.600 -0.025 0.000 1.038 78 K CA 0.385 56.678 56.287 0.010 0.000 0.986 78 K CB -0.137 32.401 32.500 0.064 0.000 0.782 78 K HN 0.597 nan 8.250 nan 0.000 0.485 79 G N 1.071 109.842 108.800 -0.049 0.000 2.434 79 G HA2 -0.227 3.734 3.960 0.002 0.000 0.671 79 G HA3 -0.227 3.734 3.960 0.002 0.000 0.671 79 G C 0.124 174.957 174.900 -0.112 0.000 1.280 79 G CA -0.128 44.908 45.100 -0.107 0.000 0.975 79 G HN 0.086 nan 8.290 nan 0.000 0.510 80 E N -0.155 119.930 120.200 -0.192 0.000 2.051 80 E HA -0.130 4.221 4.350 0.002 0.000 0.192 80 E C 2.113 178.678 176.600 -0.059 0.000 0.991 80 E CA 2.453 58.800 56.400 -0.088 0.000 0.799 80 E CB -0.231 29.399 29.700 -0.115 0.000 0.748 80 E HN 0.639 nan 8.360 nan 0.000 0.449 81 E N -0.418 119.727 120.200 -0.091 0.000 2.051 81 E HA -0.166 4.185 4.350 0.002 0.000 0.192 81 E C 2.010 178.486 176.600 -0.206 0.000 0.991 81 E CA 1.689 58.027 56.400 -0.104 0.000 0.799 81 E CB 0.024 29.688 29.700 -0.060 0.000 0.748 81 E HN 0.246 nan 8.360 nan 0.000 0.449 82 V N 0.671 120.423 119.914 -0.269 0.000 2.427 82 V HA -0.201 3.920 4.120 0.002 0.000 0.248 82 V C 2.417 178.465 176.094 -0.077 0.000 1.051 82 V CA 1.749 63.819 62.300 -0.385 0.000 1.048 82 V CB -0.372 31.288 31.823 -0.272 0.000 0.666 82 V HN 0.228 nan 8.190 nan 0.000 0.456 83 S N -0.590 115.099 115.700 -0.018 0.000 2.368 83 S HA -0.218 4.253 4.470 0.002 0.000 0.225 83 S C 2.069 176.738 174.600 0.116 0.000 1.030 83 S CA 1.472 59.723 58.200 0.084 0.000 0.999 83 S CB -0.299 62.959 63.200 0.096 0.000 0.844 83 S HN 0.631 nan 8.310 nan 0.000 0.459 84 E N 0.603 120.783 120.200 -0.034 0.000 2.072 84 E HA -0.134 4.218 4.350 0.002 0.000 0.191 84 E C 1.821 178.377 176.600 -0.073 0.000 0.985 84 E CA 0.887 57.108 56.400 -0.298 0.000 0.801 84 E CB -0.246 29.128 29.700 -0.543 0.000 0.750 84 E HN 0.525 nan 8.360 nan 0.000 0.452 85 F N 0.629 120.496 119.950 -0.139 0.000 2.102 85 F HA -0.216 4.312 4.527 0.002 0.000 0.298 85 F C 2.199 178.046 175.800 0.078 0.000 1.105 85 F CA 1.606 59.583 58.000 -0.039 0.000 1.239 85 F CB -0.704 38.188 39.000 -0.180 0.000 0.991 85 F HN 0.048 nan 8.300 nan 0.000 0.474 86 F N 0.936 120.872 119.950 -0.024 0.000 2.087 86 F HA -0.277 4.250 4.527 0.001 0.000 0.299 86 F C 1.939 177.652 175.800 -0.144 0.000 1.100 86 F CA 2.068 60.008 58.000 -0.100 0.000 1.226 86 F CB -0.687 38.304 39.000 -0.015 0.000 0.983 86 F HN 0.004 nan 8.300 nan 0.000 0.479 87 L N -1.360 119.859 121.223 -0.008 0.000 2.093 87 L HA -0.222 4.120 4.340 0.002 0.000 0.208 87 L C 2.345 179.123 176.870 -0.155 0.000 1.085 87 L CA 1.415 56.209 54.840 -0.077 0.000 0.755 87 L CB -1.000 41.131 42.059 0.120 0.000 0.904 87 L HN 0.274 nan 8.230 nan 0.000 0.435 88 Y N 0.602 120.735 120.300 -0.278 0.000 2.145 88 Y HA -0.300 4.251 4.550 0.002 0.000 0.286 88 Y C 2.361 178.013 175.900 -0.414 0.000 1.145 88 Y CA 1.593 59.511 58.100 -0.303 0.000 1.148 88 Y CB -0.230 38.058 38.460 -0.288 0.000 0.981 88 Y HN 0.043 nan 8.280 nan 0.000 0.507 89 L N 0.391 121.198 121.223 -0.693 0.000 2.013 89 L HA -0.244 4.098 4.340 0.002 0.000 0.212 89 L C 2.191 178.714 176.870 -0.579 0.000 1.073 89 L CA 1.897 56.295 54.840 -0.736 0.000 0.753 89 L CB -0.965 40.653 42.059 -0.734 0.000 0.890 89 L HN 0.404 nan 8.230 nan 0.000 0.432 90 L N -1.160 119.720 121.223 -0.572 0.000 2.046 90 L HA -0.251 4.090 4.340 0.002 0.000 0.208 90 L C 2.652 179.328 176.870 -0.323 0.000 1.077 90 L CA 1.422 56.003 54.840 -0.432 0.000 0.747 90 L CB -0.590 41.217 42.059 -0.420 0.000 0.896 90 L HN 0.406 nan 8.230 nan 0.000 0.432 91 Q N -0.612 118.990 119.800 -0.330 0.000 2.061 91 Q HA -0.252 4.089 4.340 0.002 0.000 0.204 91 Q C 2.352 178.156 176.000 -0.327 0.000 0.984 91 Q CA 1.430 57.067 55.803 -0.277 0.000 0.846 91 Q CB -0.135 28.463 28.738 -0.233 0.000 0.902 91 Q HN 0.486 nan 8.270 nan 0.000 0.421 92 Q N 0.408 119.916 119.800 -0.487 0.000 2.050 92 Q HA -0.098 4.243 4.340 0.002 0.000 0.202 92 Q C 2.238 178.045 176.000 -0.323 0.000 0.980 92 Q CA 1.142 56.676 55.803 -0.447 0.000 0.840 92 Q CB -0.267 28.107 28.738 -0.607 0.000 0.898 92 Q HN 0.436 nan 8.270 nan 0.000 0.424 93 L N 0.061 121.108 121.223 -0.293 0.000 2.141 93 L HA -0.102 4.239 4.340 0.002 0.000 0.209 93 L C 2.279 179.064 176.870 -0.141 0.000 1.094 93 L CA 0.908 55.633 54.840 -0.190 0.000 0.763 93 L CB -0.484 41.484 42.059 -0.152 0.000 0.908 93 L HN 0.107 nan 8.230 nan 0.000 0.437 94 A N -0.924 121.803 122.820 -0.154 0.000 2.067 94 A HA -0.190 4.131 4.320 0.002 0.000 0.217 94 A C 1.780 179.301 177.584 -0.106 0.000 1.156 94 A CA 1.582 53.559 52.037 -0.101 0.000 0.683 94 A CB -0.294 18.646 19.000 -0.101 0.000 0.808 94 A HN 0.333 nan 8.150 nan 0.000 0.455 95 D N -1.235 119.068 120.400 -0.162 0.000 2.367 95 D HA 0.307 4.949 4.640 0.002 0.000 0.207 95 D C 1.947 178.108 176.300 -0.233 0.000 1.034 95 D CA 0.739 54.641 54.000 -0.163 0.000 0.861 95 D CB 0.084 40.783 40.800 -0.168 0.000 0.943 95 D HN 0.307 nan 8.370 nan 0.000 0.515 96 A N -0.234 122.364 122.820 -0.370 0.000 1.933 96 A HA -0.164 4.158 4.320 0.002 0.000 0.218 96 A C 0.972 178.046 177.584 -0.851 0.000 1.175 96 A CA 1.312 52.927 52.037 -0.704 0.000 0.628 96 A CB -0.503 17.874 19.000 -1.037 0.000 0.814 96 A HN 0.405 nan 8.150 nan 0.000 0.444 97 Y N -2.837 117.448 120.300 -0.026 0.000 2.527 97 Y HA 0.272 4.824 4.550 0.003 0.000 0.247 97 Y C 1.798 177.702 175.900 0.006 0.000 1.138 97 Y CA -0.340 57.758 58.100 -0.003 0.000 1.228 97 Y CB -0.354 38.112 38.460 0.010 0.000 1.252 97 Y HN 0.043 nan 8.280 nan 0.000 0.531 98 V N 0.839 120.778 119.914 0.042 0.000 2.324 98 V HA -0.304 3.817 4.120 0.002 0.000 0.250 98 V C 1.493 177.612 176.094 0.042 0.000 1.060 98 V CA 2.705 65.026 62.300 0.036 0.000 1.042 98 V CB -0.113 31.704 31.823 -0.011 0.000 0.650 98 V HN 0.320 nan 8.190 nan 0.000 0.450 99 D N -0.342 120.073 120.400 0.023 0.000 2.218 99 D HA -0.096 4.546 4.640 0.002 0.000 0.204 99 D C 1.930 178.266 176.300 0.061 0.000 0.976 99 D CA 1.109 55.124 54.000 0.025 0.000 0.853 99 D CB -0.190 40.610 40.800 0.000 0.000 0.939 99 D HN 0.439 nan 8.370 nan 0.000 0.481 100 L N -0.089 121.193 121.223 0.099 0.000 2.418 100 L HA 0.062 4.403 4.340 0.002 0.000 0.218 100 L C 2.408 179.404 176.870 0.210 0.000 1.125 100 L CA 0.146 55.082 54.840 0.160 0.000 0.835 100 L CB -0.066 42.111 42.059 0.198 0.000 0.953 100 L HN -0.061 nan 8.230 nan 0.000 0.454 101 R N 0.666 121.254 120.500 0.147 0.000 2.103 101 R HA -0.189 4.152 4.340 0.002 0.000 0.242 101 R C -0.419 175.947 176.300 0.111 0.000 1.142 101 R CA 1.810 57.981 56.100 0.119 0.000 0.960 101 R CB -0.965 29.382 30.300 0.079 0.000 0.858 101 R HN 0.245 nan 8.270 nan 0.000 0.439 102 P HA -0.203 nan 4.420 nan 0.000 0.215 102 P C 0.559 177.939 177.300 0.135 0.000 1.157 102 P CA 1.209 64.371 63.100 0.104 0.000 0.874 102 P CB -0.283 31.481 31.700 0.106 0.000 0.790 103 W N 0.303 121.608 121.300 0.007 0.000 2.358 103 W HA -0.128 4.533 4.660 0.001 0.000 0.303 103 W C 1.958 178.478 176.519 0.003 0.000 1.208 103 W CA 1.298 58.646 57.345 0.005 0.000 1.274 103 W CB -0.927 28.538 29.460 0.008 0.000 1.138 103 W HN -0.229 nan 8.180 nan 0.000 0.515 104 L N 0.252 121.550 121.223 0.125 0.000 2.042 104 L HA -0.279 4.062 4.340 0.002 0.000 0.210 104 L C 2.538 179.317 176.870 -0.152 0.000 1.076 104 L CA 1.396 56.192 54.840 -0.074 0.000 0.749 104 L CB -1.109 40.998 42.059 0.081 0.000 0.893 104 L HN 0.062 nan 8.230 nan 0.000 0.432 105 L N -0.744 120.437 121.223 -0.070 0.000 2.079 105 L HA -0.153 4.188 4.340 0.002 0.000 0.210 105 L C 1.424 178.223 176.870 -0.119 0.000 1.081 105 L CA 0.828 55.626 54.840 -0.071 0.000 0.752 105 L CB -0.368 41.675 42.059 -0.026 0.000 0.896 105 L HN 0.315 nan 8.230 nan 0.000 0.433 106 E N 0.000 120.099 120.200 -0.169 0.000 2.725 106 E HA 0.000 4.351 4.350 0.002 0.000 0.291 106 E CA 0.000 56.285 56.400 -0.191 0.000 0.976 106 E CB 0.000 29.595 29.700 -0.176 0.000 0.812 106 E HN 0.000 nan 8.360 nan 0.000 0.440