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 2qqc_1_J DATA FIRST_RESID 54 DATA SEQUENCE IMPPEAEIVP LPKLPMGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIMQYEGK CSKKEAEKTV REMAKIGFEM RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 54 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.166 176.117 0.081 0.000 1.063 54 I CA 0.000 61.352 61.300 0.087 0.000 1.566 54 I CB 0.000 38.052 38.000 0.086 0.000 1.214 55 M N 7.640 127.300 119.600 0.100 0.000 2.120 55 M HA 0.437 4.917 4.480 -0.000 0.000 0.354 55 M C -2.357 173.985 176.300 0.069 0.000 1.287 55 M CA -0.940 54.404 55.300 0.074 0.000 1.103 55 M CB 1.129 33.778 32.600 0.081 0.000 1.623 55 M HN 0.162 nan 8.290 nan 0.000 0.471 56 P HA 0.169 nan 4.420 nan 0.000 0.267 56 P C -2.591 174.720 177.300 0.019 0.000 1.200 56 P CA -0.555 62.559 63.100 0.024 0.000 0.772 56 P CB -0.226 31.471 31.700 -0.005 0.000 0.855 57 P HA -0.032 nan 4.420 nan 0.000 0.267 57 P C 0.164 177.458 177.300 -0.011 0.000 1.200 57 P CA 0.796 63.890 63.100 -0.010 0.000 0.772 57 P CB 0.107 31.788 31.700 -0.032 0.000 0.855 58 E N -1.897 118.297 120.200 -0.012 0.000 3.799 58 E HA -0.239 4.111 4.350 -0.000 0.000 0.320 58 E C 0.262 176.859 176.600 -0.006 0.000 0.760 58 E CA 1.339 57.733 56.400 -0.010 0.000 1.153 58 E CB -2.123 27.569 29.700 -0.013 0.000 1.589 58 E HN 0.624 nan 8.360 nan 0.000 0.448 59 A N 1.157 123.975 122.820 -0.003 0.000 2.407 59 A HA 0.336 4.656 4.320 -0.000 0.000 0.248 59 A C 0.362 177.948 177.584 0.003 0.000 1.082 59 A CA 0.162 52.195 52.037 -0.007 0.000 0.785 59 A CB 0.490 19.484 19.000 -0.009 0.000 1.020 59 A HN 0.174 nan 8.150 nan 0.000 0.489 60 E N 1.802 122.005 120.200 0.004 0.000 2.191 60 E HA 0.485 4.835 4.350 -0.000 0.000 0.274 60 E C -1.036 175.575 176.600 0.018 0.000 0.948 60 E CA -0.582 55.825 56.400 0.012 0.000 0.802 60 E CB 0.876 30.584 29.700 0.013 0.000 1.137 60 E HN 0.603 nan 8.360 nan 0.000 0.397 61 I N 5.180 125.761 120.570 0.018 0.000 2.396 61 I HA 0.135 4.305 4.170 -0.000 0.000 0.289 61 I C 0.048 176.180 176.117 0.024 0.000 1.056 61 I CA -0.305 61.008 61.300 0.021 0.000 1.365 61 I CB 0.582 38.591 38.000 0.014 0.000 1.407 61 I HN 0.304 nan 8.210 nan 0.000 0.509 62 V N 4.501 124.435 119.914 0.033 0.000 3.130 62 V HA 0.685 4.805 4.120 -0.000 0.000 0.310 62 V C -2.623 173.494 176.094 0.038 0.000 1.158 62 V CA -2.061 60.261 62.300 0.037 0.000 1.029 62 V CB 1.123 32.976 31.823 0.049 0.000 1.057 62 V HN 0.495 nan 8.190 nan 0.000 0.436 63 P HA 0.346 nan 4.420 nan 0.000 0.269 63 P C -0.550 176.772 177.300 0.038 0.000 1.209 63 P CA -0.344 62.775 63.100 0.031 0.000 0.776 63 P CB 0.268 31.984 31.700 0.027 0.000 0.876 64 L N 5.095 126.334 121.223 0.027 0.000 2.628 64 L HA 0.094 4.434 4.340 -0.000 0.000 0.274 64 L C -1.950 174.933 176.870 0.021 0.000 1.209 64 L CA -0.656 54.195 54.840 0.018 0.000 0.930 64 L CB -0.976 41.083 42.059 -0.001 0.000 1.183 64 L HN 0.372 nan 8.230 nan 0.000 0.492 65 P HA 0.147 nan 4.420 nan 0.000 0.277 65 P C -1.387 175.917 177.300 0.007 0.000 1.276 65 P CA -0.643 62.495 63.100 0.063 0.000 0.788 65 P CB 0.342 32.149 31.700 0.179 0.000 1.114 66 K N 1.144 121.566 120.400 0.037 0.000 2.262 66 K HA 0.236 4.556 4.320 -0.000 0.000 0.288 66 K C -0.763 175.831 176.600 -0.011 0.000 1.090 66 K CA -0.135 56.157 56.287 0.009 0.000 0.918 66 K CB -0.758 31.763 32.500 0.035 0.000 1.139 66 K HN 0.332 nan 8.250 nan 0.000 0.462 67 L N 6.509 127.667 121.223 -0.109 0.000 2.292 67 L HA 0.368 4.708 4.340 -0.000 0.000 0.284 67 L C -1.843 174.963 176.870 -0.107 0.000 1.065 67 L CA -2.340 52.375 54.840 -0.209 0.000 0.806 67 L CB 0.910 42.725 42.059 -0.406 0.000 1.175 67 L HN 0.540 nan 8.230 nan 0.000 0.431 68 P HA 0.135 nan 4.420 nan 0.000 0.268 68 P C -0.350 176.926 177.300 -0.039 0.000 1.205 68 P CA -0.092 63.009 63.100 0.002 0.000 0.771 68 P CB 0.467 32.210 31.700 0.072 0.000 0.858 69 M N 1.886 121.468 119.600 -0.030 0.000 2.252 69 M HA 0.163 4.643 4.480 -0.000 0.000 0.348 69 M C 1.461 177.744 176.300 -0.029 0.000 1.334 69 M CA 1.131 56.407 55.300 -0.041 0.000 1.071 69 M CB -0.300 32.282 32.600 -0.031 0.000 1.763 69 M HN 0.825 nan 8.290 nan 0.000 0.452 70 G N 1.689 110.464 108.800 -0.042 0.000 2.176 70 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.253 70 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.253 70 G C 0.275 175.170 174.900 -0.008 0.000 0.979 70 G CA 0.013 45.099 45.100 -0.023 0.000 0.641 70 G HN 1.079 nan 8.290 nan 0.000 0.530 71 A N 0.173 122.979 122.820 -0.025 0.000 2.531 71 A HA 0.528 4.848 4.320 -0.000 0.000 0.236 71 A C 0.759 178.354 177.584 0.019 0.000 1.062 71 A CA 0.440 52.485 52.037 0.013 0.000 0.760 71 A CB 0.156 19.087 19.000 -0.116 0.000 0.995 71 A HN 0.991 nan 8.150 nan 0.000 0.501 72 L N 3.238 124.541 121.223 0.134 0.000 2.312 72 L HA 0.267 4.607 4.340 -0.000 0.000 0.287 72 L C -0.663 176.344 176.870 0.228 0.000 1.091 72 L CA -0.422 54.504 54.840 0.144 0.000 0.846 72 L CB 0.543 42.695 42.059 0.155 0.000 1.219 72 L HN 0.405 nan 8.230 nan 0.000 0.439 73 V N 4.930 124.914 119.914 0.116 0.000 2.333 73 V HA 0.278 4.398 4.120 -0.000 0.000 0.274 73 V C -1.974 174.230 176.094 0.185 0.000 1.028 73 V CA -1.733 60.653 62.300 0.143 0.000 0.851 73 V CB 1.180 32.953 31.823 -0.084 0.000 1.000 73 V HN 0.564 nan 8.190 nan 0.000 0.456 74 P HA 0.286 nan 4.420 nan 0.000 0.265 74 P C -0.398 177.006 177.300 0.172 0.000 1.222 74 P CA 0.348 63.561 63.100 0.188 0.000 0.767 74 P CB 0.311 32.117 31.700 0.178 0.000 0.801 75 T N 1.994 116.659 114.554 0.185 0.000 2.916 75 T HA 0.649 4.999 4.350 -0.000 0.000 0.298 75 T C -0.698 174.131 174.700 0.215 0.000 1.031 75 T CA -0.532 61.699 62.100 0.219 0.000 0.993 75 T CB 1.820 70.869 68.868 0.302 0.000 1.045 75 T HN 0.257 nan 8.240 nan 0.000 0.454 76 A N 3.118 126.028 122.820 0.150 0.000 2.276 76 A HA 0.851 5.171 4.320 -0.000 0.000 0.316 76 A C -1.008 176.646 177.584 0.117 0.000 1.229 76 A CA -0.600 51.469 52.037 0.053 0.000 0.851 76 A CB 0.081 19.099 19.000 0.029 0.000 1.165 76 A HN 0.903 nan 8.150 nan 0.000 0.513 77 Y N -0.318 119.998 120.300 0.026 0.000 2.638 77 Y HA 0.799 5.349 4.550 0.000 0.000 0.335 77 Y C -0.102 175.808 175.900 0.016 0.000 1.155 77 Y CA -0.982 57.087 58.100 -0.050 0.000 1.046 77 Y CB 0.809 39.249 38.460 -0.033 0.000 1.303 77 Y HN 0.881 nan 8.280 nan 0.000 0.460 78 G N 0.657 109.570 108.800 0.189 0.000 2.571 78 G HA2 0.631 4.591 3.960 -0.000 0.000 0.304 78 G HA3 0.631 4.591 3.960 -0.000 0.000 0.304 78 G C -2.230 172.844 174.900 0.291 0.000 1.314 78 G CA -0.961 44.226 45.100 0.145 0.000 0.975 78 G HN 1.229 nan 8.290 nan 0.000 0.485 79 Y N -0.281 120.117 120.300 0.163 0.000 2.656 79 Y HA 0.807 5.357 4.550 -0.000 0.000 0.334 79 Y C -1.656 174.292 175.900 0.079 0.000 1.179 79 Y CA -1.693 56.517 58.100 0.183 0.000 1.050 79 Y CB 1.651 40.320 38.460 0.348 0.000 1.308 79 Y HN 0.741 nan 8.280 nan 0.000 0.456 80 I N 3.163 123.801 120.570 0.114 0.000 2.775 80 I HA 0.660 4.830 4.170 -0.000 0.000 0.295 80 I C -2.025 174.169 176.117 0.128 0.000 1.287 80 I CA -1.025 60.267 61.300 -0.014 0.000 1.029 80 I CB 1.905 39.860 38.000 -0.074 0.000 1.282 80 I HN 0.762 nan 8.210 nan 0.000 0.426 81 I N 5.679 126.313 120.570 0.106 0.000 2.545 81 I HA 0.524 4.694 4.170 -0.000 0.000 0.292 81 I C -0.627 175.525 176.117 0.059 0.000 1.040 81 I CA -0.549 60.812 61.300 0.101 0.000 1.068 81 I CB 2.116 40.196 38.000 0.133 0.000 1.251 81 I HN 0.522 nan 8.210 nan 0.000 0.424 82 S N 2.482 118.216 115.700 0.056 0.000 2.536 82 S HA 0.390 4.860 4.470 -0.000 0.000 0.271 82 S C -0.764 173.865 174.600 0.049 0.000 1.134 82 S CA -0.649 57.579 58.200 0.047 0.000 0.897 82 S CB 1.526 64.754 63.200 0.047 0.000 1.094 82 S HN 0.751 nan 8.310 nan 0.000 0.473 83 D N 1.895 122.317 120.400 0.037 0.000 2.431 83 D HA 0.152 4.792 4.640 -0.000 0.000 0.213 83 D C 0.025 176.343 176.300 0.030 0.000 1.130 83 D CA -0.063 53.957 54.000 0.034 0.000 0.834 83 D CB 0.099 40.914 40.800 0.025 0.000 0.985 83 D HN 0.248 nan 8.370 nan 0.000 0.504 84 V N 2.277 122.208 119.914 0.029 0.000 2.370 84 V HA 0.234 4.354 4.120 -0.000 0.000 0.257 84 V C -2.054 174.054 176.094 0.024 0.000 1.064 84 V CA -1.349 60.964 62.300 0.022 0.000 0.975 84 V CB 0.337 32.172 31.823 0.019 0.000 1.067 84 V HN -0.002 nan 8.190 nan 0.000 0.485 85 P HA 0.138 nan 4.420 nan 0.000 0.265 85 P C 1.158 178.462 177.300 0.007 0.000 1.187 85 P CA 1.479 64.588 63.100 0.014 0.000 0.766 85 P CB 0.587 32.294 31.700 0.010 0.000 0.820 86 G N 1.348 110.147 108.800 -0.002 0.000 2.284 86 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.261 86 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.261 86 G C 0.315 175.211 174.900 -0.008 0.000 0.997 86 G CA 0.192 45.285 45.100 -0.011 0.000 0.621 86 G HN 0.647 nan 8.290 nan 0.000 0.534 87 E N 1.358 121.561 120.200 0.005 0.000 2.384 87 E HA 0.429 4.779 4.350 -0.000 0.000 0.266 87 E C -0.160 176.449 176.600 0.015 0.000 1.012 87 E CA 0.246 56.654 56.400 0.012 0.000 0.901 87 E CB 0.301 30.014 29.700 0.021 0.000 0.967 87 E HN 0.162 nan 8.360 nan 0.000 0.435 88 T N 5.730 120.293 114.554 0.014 0.000 2.767 88 T HA 0.430 4.780 4.350 -0.000 0.000 0.288 88 T C -0.055 174.668 174.700 0.038 0.000 0.963 88 T CA -0.506 61.606 62.100 0.019 0.000 1.019 88 T CB 0.143 69.018 68.868 0.011 0.000 0.923 88 T HN 0.439 nan 8.240 nan 0.000 0.468 89 I N -0.270 120.339 120.570 0.065 0.000 2.608 89 I HA 0.859 5.029 4.170 -0.000 0.000 0.295 89 I C -0.561 175.598 176.117 0.071 0.000 1.049 89 I CA -0.727 60.609 61.300 0.060 0.000 1.063 89 I CB 2.393 40.435 38.000 0.071 0.000 1.248 89 I HN 0.394 nan 8.210 nan 0.000 0.424 90 S N 3.033 118.755 115.700 0.036 0.000 2.599 90 S HA 0.956 5.426 4.470 -0.000 0.000 0.287 90 S C -0.730 173.872 174.600 0.003 0.000 1.105 90 S CA -0.706 57.522 58.200 0.045 0.000 0.899 90 S CB 2.027 65.267 63.200 0.067 0.000 1.100 90 S HN 1.023 nan 8.310 nan 0.000 0.482 91 A N 0.652 123.489 122.820 0.028 0.000 2.515 91 A HA 0.963 5.283 4.320 -0.000 0.000 0.298 91 A C -1.013 176.590 177.584 0.032 0.000 1.059 91 A CA -0.625 51.413 52.037 0.002 0.000 0.698 91 A CB 1.495 20.504 19.000 0.017 0.000 1.289 91 A HN 1.293 nan 8.150 nan 0.000 0.404 92 A N 1.341 124.192 122.820 0.051 0.000 2.572 92 A HA 0.818 5.138 4.320 -0.000 0.000 0.295 92 A C -1.438 176.166 177.584 0.034 0.000 1.072 92 A CA -0.381 51.689 52.037 0.056 0.000 0.691 92 A CB 1.151 20.217 19.000 0.110 0.000 1.291 92 A HN 0.785 nan 8.150 nan 0.000 0.404 93 I N 1.463 122.036 120.570 0.005 0.000 2.619 93 I HA 0.588 4.758 4.170 -0.000 0.000 0.292 93 I C -0.023 176.092 176.117 -0.003 0.000 1.100 93 I CA -0.163 61.135 61.300 -0.004 0.000 1.043 93 I CB 2.051 40.031 38.000 -0.035 0.000 1.239 93 I HN 0.901 nan 8.210 nan 0.000 0.420 94 S N 4.854 120.553 115.700 -0.002 0.000 2.569 94 S HA 0.849 5.319 4.470 -0.000 0.000 0.280 94 S C -1.156 173.436 174.600 -0.013 0.000 1.111 94 S CA -0.648 57.543 58.200 -0.015 0.000 0.887 94 S CB 2.484 65.668 63.200 -0.026 0.000 1.095 94 S HN 0.231 nan 8.310 nan 0.000 0.476 95 V N 1.626 121.524 119.914 -0.026 0.000 2.447 95 V HA 0.732 4.852 4.120 -0.000 0.000 0.292 95 V C 0.162 176.212 176.094 -0.073 0.000 1.021 95 V CA -0.586 61.703 62.300 -0.019 0.000 0.850 95 V CB 1.123 32.946 31.823 0.000 0.000 1.005 95 V HN 1.234 nan 8.190 nan 0.000 0.426 96 A N 6.750 129.495 122.820 -0.124 0.000 2.309 96 A HA 0.794 5.114 4.320 -0.000 0.000 0.290 96 A C -0.350 177.046 177.584 -0.314 0.000 1.206 96 A CA -0.193 51.620 52.037 -0.374 0.000 0.850 96 A CB 0.063 18.637 19.000 -0.710 0.000 1.118 96 A HN 0.788 nan 8.150 nan 0.000 0.523 97 I N 5.232 125.651 120.570 -0.252 0.000 2.359 97 I HA 0.339 4.509 4.170 -0.000 0.000 0.294 97 I C -1.972 174.164 176.117 0.031 0.000 0.987 97 I CA -2.199 59.078 61.300 -0.038 0.000 1.225 97 I CB 2.164 40.151 38.000 -0.022 0.000 1.366 97 I HN 0.498 nan 8.210 nan 0.000 0.466 98 P HA 0.205 nan 4.420 nan 0.000 0.279 98 P C -0.355 177.026 177.300 0.134 0.000 1.252 98 P CA -0.525 62.801 63.100 0.376 0.000 0.811 98 P CB 1.575 33.432 31.700 0.262 0.000 1.035 99 K N -0.206 120.260 120.400 0.111 0.000 2.116 99 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 99 K C 0.767 177.364 176.600 -0.005 0.000 1.052 99 K CA 0.856 57.168 56.287 0.042 0.000 0.952 99 K CB -0.088 32.438 32.500 0.043 0.000 0.729 99 K HN 0.503 nan 8.250 nan 0.000 0.446 100 D N 1.509 121.882 120.400 -0.046 0.000 2.352 100 D HA -0.001 4.639 4.640 -0.000 0.000 0.245 100 D C 0.379 176.610 176.300 -0.116 0.000 1.224 100 D CA 0.098 54.035 54.000 -0.105 0.000 0.879 100 D CB 0.848 41.533 40.800 -0.191 0.000 1.057 100 D HN -0.173 nan 8.370 nan 0.000 0.491 101 K N 1.654 122.009 120.400 -0.075 0.000 2.574 101 K HA -0.059 4.261 4.320 -0.000 0.000 0.193 101 K C 1.591 178.140 176.600 -0.086 0.000 1.035 101 K CA 0.264 56.514 56.287 -0.062 0.000 0.982 101 K CB -0.186 32.292 32.500 -0.036 0.000 0.795 101 K HN 0.426 nan 8.250 nan 0.000 0.491 102 S N -0.500 115.126 115.700 -0.124 0.000 2.501 102 S HA 0.086 4.556 4.470 -0.000 0.000 0.220 102 S C 1.065 175.551 174.600 -0.189 0.000 0.997 102 S CA -0.258 57.866 58.200 -0.127 0.000 0.919 102 S CB -0.122 63.005 63.200 -0.122 0.000 0.778 102 S HN 0.078 nan 8.310 nan 0.000 0.523 103 L N 1.746 122.788 121.223 -0.301 0.000 2.454 103 L HA 0.436 4.776 4.340 -0.000 0.000 0.256 103 L C 0.957 177.670 176.870 -0.261 0.000 1.136 103 L CA -1.193 53.342 54.840 -0.509 0.000 0.804 103 L CB 0.665 42.081 42.059 -1.071 0.000 1.181 103 L HN 0.444 nan 8.230 nan 0.000 0.469 104 C N -0.994 118.207 119.300 -0.167 0.000 2.328 104 C HA 0.851 5.311 4.460 -0.000 0.000 0.378 104 C C 0.579 175.738 174.990 0.281 0.000 1.249 104 C CA -0.688 58.387 59.018 0.095 0.000 2.204 104 C CB 0.411 28.256 27.740 0.175 0.000 2.218 104 C HN 0.813 nan 8.230 nan 0.000 0.564 105 G N -0.189 108.777 108.800 0.277 0.000 2.434 105 G HA2 0.583 4.543 3.960 -0.000 0.000 0.330 105 G HA3 0.583 4.543 3.960 -0.000 0.000 0.330 105 G C -1.436 173.681 174.900 0.362 0.000 1.155 105 G CA -0.544 44.776 45.100 0.367 0.000 0.917 105 G HN 0.976 nan 8.290 nan 0.000 0.493 106 L N 1.007 122.476 121.223 0.411 0.000 2.322 106 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 106 L C -0.547 176.403 176.870 0.133 0.000 1.014 106 L CA -0.734 54.272 54.840 0.277 0.000 0.815 106 L CB 1.371 43.652 42.059 0.369 0.000 1.247 106 L HN 0.398 nan 8.230 nan 0.000 0.421 107 I N 5.908 126.532 120.570 0.091 0.000 2.354 107 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 107 I C -0.337 175.801 176.117 0.036 0.000 0.989 107 I CA -0.389 60.942 61.300 0.050 0.000 1.188 107 I CB 1.468 39.495 38.000 0.044 0.000 1.342 107 I HN 0.483 nan 8.210 nan 0.000 0.457 108 M N 6.035 125.650 119.600 0.024 0.000 2.598 108 M HA 0.433 4.913 4.480 -0.000 0.000 0.317 108 M C -0.624 175.692 176.300 0.026 0.000 1.179 108 M CA -0.575 54.739 55.300 0.022 0.000 0.936 108 M CB 2.184 34.795 32.600 0.017 0.000 1.713 108 M HN 0.573 nan 8.290 nan 0.000 0.460 109 Q N 1.761 121.583 119.800 0.038 0.000 2.397 109 Q HA 0.687 5.027 4.340 -0.000 0.000 0.275 109 Q C -2.212 173.861 176.000 0.122 0.000 1.090 109 Q CA -0.791 55.041 55.803 0.048 0.000 0.809 109 Q CB 3.235 31.975 28.738 0.003 0.000 1.362 109 Q HN 0.678 nan 8.270 nan 0.000 0.431 110 Y N 0.843 121.122 120.300 -0.034 0.000 2.544 110 Y HA 0.423 4.974 4.550 0.000 0.000 0.342 110 Y C -1.939 173.943 175.900 -0.029 0.000 1.062 110 Y CA -0.486 57.595 58.100 -0.033 0.000 1.023 110 Y CB 1.969 40.413 38.460 -0.026 0.000 1.308 110 Y HN 0.881 nan 8.280 nan 0.000 0.457 111 E N 3.622 123.289 120.200 -0.888 0.000 2.372 111 E HA 0.745 5.095 4.350 -0.000 0.000 0.279 111 E C -1.512 174.578 176.600 -0.850 0.000 0.946 111 E CA -0.600 55.421 56.400 -0.632 0.000 0.769 111 E CB 1.892 31.400 29.700 -0.321 0.000 1.230 111 E HN 1.044 nan 8.360 nan 0.000 0.442 112 G N 1.207 109.730 108.800 -0.461 0.000 2.441 112 G HA2 0.324 4.284 3.960 -0.000 0.000 0.294 112 G HA3 0.324 4.284 3.960 -0.000 0.000 0.294 112 G C -1.369 173.476 174.900 -0.090 0.000 1.393 112 G CA -0.966 43.967 45.100 -0.279 0.000 0.796 112 G HN 0.297 nan 8.290 nan 0.000 0.494 113 K N 0.580 120.960 120.400 -0.034 0.000 2.333 113 K HA 0.432 4.752 4.320 -0.000 0.000 0.241 113 K C -0.068 176.549 176.600 0.029 0.000 1.193 113 K CA -0.226 56.062 56.287 0.002 0.000 1.142 113 K CB -0.395 32.107 32.500 0.003 0.000 1.731 113 K HN 0.681 nan 8.250 nan 0.000 0.344 114 C N -2.304 117.022 119.300 0.044 0.000 3.335 114 C HA 0.627 5.087 4.460 -0.000 0.000 0.356 114 C C 0.476 175.502 174.990 0.059 0.000 1.570 114 C CA -1.178 57.877 59.018 0.062 0.000 1.271 114 C CB 1.009 28.811 27.740 0.103 0.000 1.873 114 C HN 0.522 nan 8.230 nan 0.000 0.439 115 S N 0.324 116.057 115.700 0.055 0.000 2.645 115 S HA 0.288 4.758 4.470 -0.000 0.000 0.266 115 S C 0.858 175.493 174.600 0.059 0.000 1.258 115 S CA 0.113 58.341 58.200 0.047 0.000 0.990 115 S CB 0.827 64.046 63.200 0.032 0.000 0.967 115 S HN 1.094 nan 8.310 nan 0.000 0.556 116 K N 0.944 121.374 120.400 0.049 0.000 2.057 116 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 116 K C 2.173 178.801 176.600 0.046 0.000 1.049 116 K CA 1.581 57.899 56.287 0.052 0.000 0.931 116 K CB -0.357 32.167 32.500 0.041 0.000 0.714 116 K HN 0.728 nan 8.250 nan 0.000 0.440 117 K N 1.059 121.478 120.400 0.032 0.000 2.001 117 K HA -0.260 4.060 4.320 -0.000 0.000 0.214 117 K C 2.092 178.702 176.600 0.018 0.000 1.050 117 K CA 2.177 58.476 56.287 0.020 0.000 0.934 117 K CB -0.175 32.333 32.500 0.013 0.000 0.718 117 K HN 0.267 nan 8.250 nan 0.000 0.443 118 E N -0.283 119.934 120.200 0.028 0.000 2.110 118 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 118 E C 1.777 178.392 176.600 0.026 0.000 0.988 118 E CA 1.027 57.439 56.400 0.019 0.000 0.804 118 E CB -0.142 29.581 29.700 0.038 0.000 0.745 118 E HN 0.460 nan 8.360 nan 0.000 0.458 119 A N 1.137 124.021 122.820 0.107 0.000 1.858 119 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 119 A C 2.091 179.727 177.584 0.086 0.000 1.190 119 A CA 1.839 54.004 52.037 0.213 0.000 0.617 119 A CB -0.708 18.432 19.000 0.234 0.000 0.827 119 A HN 0.435 nan 8.150 nan 0.000 0.443 120 E N -0.280 119.949 120.200 0.048 0.000 2.110 120 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 120 E C 2.078 178.659 176.600 -0.032 0.000 0.988 120 E CA 1.505 57.912 56.400 0.012 0.000 0.804 120 E CB -0.119 29.588 29.700 0.010 0.000 0.745 120 E HN 0.617 nan 8.360 nan 0.000 0.458 121 K N -0.299 120.074 120.400 -0.044 0.000 2.032 121 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 121 K C 2.010 178.539 176.600 -0.118 0.000 1.048 121 K CA 1.939 58.185 56.287 -0.067 0.000 0.927 121 K CB -0.164 32.301 32.500 -0.058 0.000 0.712 121 K HN 0.100 nan 8.250 nan 0.000 0.441 122 T N 0.720 115.153 114.554 -0.201 0.000 2.708 122 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 122 T C 1.774 176.304 174.700 -0.283 0.000 1.037 122 T CA 1.368 63.260 62.100 -0.347 0.000 1.146 122 T CB -0.252 68.143 68.868 -0.787 0.000 0.865 122 T HN 0.110 nan 8.240 nan 0.000 0.435 123 V N 1.326 121.119 119.914 -0.203 0.000 2.515 123 V HA -0.114 4.006 4.120 -0.000 0.000 0.250 123 V C 2.498 178.554 176.094 -0.063 0.000 1.058 123 V CA 1.571 63.824 62.300 -0.079 0.000 1.064 123 V CB -0.426 31.412 31.823 0.025 0.000 0.675 123 V HN 0.371 nan 8.190 nan 0.000 0.461 124 R N -0.307 120.151 120.500 -0.069 0.000 2.075 124 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 124 R C 2.271 178.530 176.300 -0.068 0.000 1.126 124 R CA 1.617 57.680 56.100 -0.062 0.000 0.963 124 R CB -0.277 29.990 30.300 -0.056 0.000 0.858 124 R HN 0.531 nan 8.270 nan 0.000 0.435 125 E N 1.041 121.194 120.200 -0.079 0.000 2.110 125 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 125 E C 1.845 178.409 176.600 -0.059 0.000 0.988 125 E CA 1.448 57.806 56.400 -0.070 0.000 0.804 125 E CB -0.055 29.594 29.700 -0.086 0.000 0.745 125 E HN 0.195 nan 8.360 nan 0.000 0.458 126 M N -0.285 119.273 119.600 -0.069 0.000 2.149 126 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 126 M C 2.273 178.563 176.300 -0.017 0.000 1.064 126 M CA 1.715 56.989 55.300 -0.044 0.000 1.102 126 M CB -0.248 32.327 32.600 -0.042 0.000 1.369 126 M HN 0.255 nan 8.290 nan 0.000 0.408 127 A N 0.292 123.097 122.820 -0.024 0.000 1.898 127 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 127 A C 2.125 179.704 177.584 -0.009 0.000 1.181 127 A CA 1.869 53.896 52.037 -0.016 0.000 0.620 127 A CB -0.632 18.329 19.000 -0.065 0.000 0.819 127 A HN 0.468 nan 8.150 nan 0.000 0.442 128 K N -0.086 120.293 120.400 -0.034 0.000 2.032 128 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 128 K C 1.805 178.437 176.600 0.053 0.000 1.048 128 K CA 1.814 58.096 56.287 -0.009 0.000 0.927 128 K CB -0.359 32.126 32.500 -0.025 0.000 0.712 128 K HN 0.481 nan 8.250 nan 0.000 0.441 129 I N 0.817 121.402 120.570 0.024 0.000 2.226 129 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 129 I C 2.487 178.624 176.117 0.033 0.000 1.100 129 I CA 1.384 62.696 61.300 0.020 0.000 1.374 129 I CB -0.641 37.355 38.000 -0.006 0.000 1.057 129 I HN 0.438 nan 8.210 nan 0.000 0.413 130 G N 0.454 109.287 108.800 0.055 0.000 2.442 130 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 130 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 130 G C 1.511 176.448 174.900 0.062 0.000 1.141 130 G CA 0.545 45.673 45.100 0.047 0.000 0.763 130 G HN 0.207 nan 8.290 nan 0.000 0.554 131 F N 1.190 121.095 119.950 -0.076 0.000 2.206 131 F HA 0.129 4.657 4.527 0.001 0.000 0.298 131 F C 2.724 178.487 175.800 -0.062 0.000 1.090 131 F CA 0.990 58.962 58.000 -0.048 0.000 1.323 131 F CB -0.169 38.874 39.000 0.071 0.000 1.028 131 F HN 0.247 nan 8.300 nan 0.000 0.492 132 E N -0.441 119.832 120.200 0.121 0.000 2.077 132 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 132 E C 2.209 178.784 176.600 -0.041 0.000 0.989 132 E CA 1.407 57.834 56.400 0.045 0.000 0.800 132 E CB -0.284 29.440 29.700 0.039 0.000 0.746 132 E HN 0.399 nan 8.360 nan 0.000 0.452 133 M N 0.144 119.697 119.600 -0.079 0.000 2.213 133 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 133 M C 1.963 178.129 176.300 -0.223 0.000 1.062 133 M CA 1.415 56.639 55.300 -0.126 0.000 1.105 133 M CB -0.074 32.454 32.600 -0.120 0.000 1.385 133 M HN -0.043 nan 8.290 nan 0.000 0.417 134 R N -0.252 120.015 120.500 -0.387 0.000 2.300 134 R HA 0.147 4.487 4.340 -0.000 0.000 0.199 134 R C 1.063 177.100 176.300 -0.438 0.000 0.920 134 R CA 0.507 56.206 56.100 -0.669 0.000 1.046 134 R CB 0.157 29.526 30.300 -1.552 0.000 0.984 134 R HN 0.529 nan 8.270 nan 0.000 0.493 135 G N 0.857 109.545 108.800 -0.187 0.000 2.221 135 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.265 135 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.265 135 G C -0.638 174.378 174.900 0.194 0.000 1.041 135 G CA -0.098 45.010 45.100 0.013 0.000 0.807 135 G HN 0.159 nan 8.290 nan 0.000 0.502 136 W N 0.598 121.818 121.300 -0.134 0.000 2.438 136 W HA 0.584 5.244 4.660 -0.001 0.000 0.324 136 W C 0.627 177.183 176.519 0.062 0.000 1.119 136 W CA -1.831 55.411 57.345 -0.172 0.000 1.221 136 W CB 0.583 29.672 29.460 -0.618 0.000 1.253 136 W HN 0.195 nan 8.180 nan 0.000 0.555 137 E N 2.113 122.482 120.200 0.282 0.000 2.324 137 E HA 0.099 4.449 4.350 -0.000 0.000 0.271 137 E C -0.562 176.267 176.600 0.381 0.000 1.028 137 E CA -0.552 55.999 56.400 0.251 0.000 0.890 137 E CB 0.857 30.633 29.700 0.127 0.000 1.004 137 E HN 0.123 nan 8.360 nan 0.000 0.431 138 L N 4.041 125.454 121.223 0.317 0.000 2.281 138 L HA 0.075 4.415 4.340 -0.000 0.000 0.285 138 L C 0.625 177.531 176.870 0.059 0.000 1.074 138 L CA 0.362 55.304 54.840 0.170 0.000 0.817 138 L CB 0.977 43.050 42.059 0.022 0.000 1.168 138 L HN 0.521 nan 8.230 nan 0.000 0.434 139 D N 4.187 124.603 120.400 0.027 0.000 2.107 139 D HA 0.006 4.646 4.640 -0.000 0.000 0.204 139 D C 0.258 176.538 176.300 -0.033 0.000 0.978 139 D CA 1.255 55.259 54.000 0.006 0.000 0.852 139 D CB 0.401 41.208 40.800 0.012 0.000 1.008 139 D HN 0.658 nan 8.370 nan 0.000 0.458 140 R N -1.400 119.053 120.500 -0.078 0.000 2.728 140 R HA 0.437 4.777 4.340 -0.000 0.000 0.274 140 R C -1.505 174.719 176.300 -0.127 0.000 1.032 140 R CA -0.795 55.254 56.100 -0.084 0.000 0.866 140 R CB 0.199 30.470 30.300 -0.048 0.000 1.263 140 R HN 0.011 nan 8.270 nan 0.000 0.475 141 I N 1.069 121.573 120.570 -0.109 0.000 2.404 141 I HA 0.340 4.510 4.170 -0.000 0.000 0.293 141 I C -0.575 175.501 176.117 -0.068 0.000 0.992 141 I CA -0.868 60.364 61.300 -0.114 0.000 1.149 141 I CB 1.996 39.926 38.000 -0.115 0.000 1.315 141 I HN 0.642 nan 8.210 nan 0.000 0.446 142 E N 4.962 125.128 120.200 -0.057 0.000 2.179 142 E HA 0.623 4.973 4.350 -0.000 0.000 0.275 142 E C -1.023 175.560 176.600 -0.028 0.000 0.945 142 E CA -0.331 56.049 56.400 -0.034 0.000 0.792 142 E CB 1.400 31.086 29.700 -0.023 0.000 1.125 142 E HN 0.639 nan 8.360 nan 0.000 0.397 143 S N 3.592 119.280 115.700 -0.020 0.000 2.638 143 S HA 0.730 5.200 4.470 -0.000 0.000 0.274 143 S C -0.962 173.633 174.600 -0.008 0.000 1.157 143 S CA -0.920 57.271 58.200 -0.015 0.000 0.826 143 S CB 0.920 64.109 63.200 -0.018 0.000 1.139 143 S HN 0.577 nan 8.310 nan 0.000 0.474 144 I N -0.000 120.566 120.570 -0.005 0.000 2.918 144 I HA 0.795 4.965 4.170 -0.000 0.000 0.301 144 I C -1.449 174.670 176.117 0.003 0.000 1.312 144 I CA -0.676 60.623 61.300 -0.002 0.000 1.007 144 I CB 1.920 39.916 38.000 -0.007 0.000 1.281 144 I HN 1.284 nan 8.210 nan 0.000 0.440 145 A N 4.973 127.800 122.820 0.013 0.000 2.609 145 A HA 0.865 5.185 4.320 -0.000 0.000 0.291 145 A C -2.021 175.582 177.584 0.032 0.000 1.096 145 A CA -0.526 51.526 52.037 0.025 0.000 0.684 145 A CB 1.998 21.021 19.000 0.038 0.000 1.282 145 A HN 0.870 nan 8.150 nan 0.000 0.412 146 V N 0.380 120.321 119.914 0.045 0.000 3.077 146 V HA 0.702 4.822 4.120 -0.000 0.000 0.299 146 V C -1.473 174.667 176.094 0.076 0.000 1.276 146 V CA -0.168 62.168 62.300 0.060 0.000 0.993 146 V CB 2.075 33.939 31.823 0.069 0.000 1.076 146 V HN 1.298 nan 8.190 nan 0.000 0.434 147 E N 4.036 124.286 120.200 0.083 0.000 2.336 147 E HA 0.728 5.078 4.350 -0.000 0.000 0.267 147 E C -1.539 175.146 176.600 0.142 0.000 0.906 147 E CA -0.904 55.553 56.400 0.095 0.000 0.781 147 E CB 2.582 32.319 29.700 0.061 0.000 1.261 147 E HN 0.837 nan 8.360 nan 0.000 0.436 148 H N -0.029 119.059 119.070 0.030 0.000 2.856 148 H HA 0.322 4.878 4.556 -0.000 0.000 0.355 148 H C -1.516 173.825 175.328 0.022 0.000 1.079 148 H CA -0.463 55.601 56.048 0.028 0.000 1.240 148 H CB 2.216 31.999 29.762 0.035 0.000 1.701 148 H HN 0.501 nan 8.280 nan 0.000 0.527 149 T N 5.354 119.648 114.554 -0.434 0.000 2.738 149 T HA 0.214 4.564 4.350 -0.000 0.000 0.298 149 T C -0.133 174.367 174.700 -0.333 0.000 0.962 149 T CA -0.597 61.349 62.100 -0.257 0.000 0.972 149 T CB 0.312 69.072 68.868 -0.180 0.000 0.928 149 T HN 0.365 nan 8.240 nan 0.000 0.474 150 V N 4.810 124.691 119.914 -0.055 0.000 2.599 150 V HA 0.009 4.129 4.120 -0.000 0.000 0.300 150 V C 1.306 177.405 176.094 0.009 0.000 1.034 150 V CA 0.579 62.918 62.300 0.065 0.000 1.115 150 V CB 0.330 32.213 31.823 0.100 0.000 0.934 150 V HN 0.915 nan 8.190 nan 0.000 0.485 151 E N 3.276 123.502 120.200 0.042 0.000 2.094 151 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 151 E C 1.448 178.068 176.600 0.033 0.000 0.950 151 E CA 0.374 56.786 56.400 0.020 0.000 0.842 151 E CB 0.291 30.005 29.700 0.024 0.000 0.816 151 E HN 0.573 nan 8.360 nan 0.000 0.465 152 K N -0.205 120.225 120.400 0.051 0.000 2.418 152 K HA 0.345 4.665 4.320 -0.000 0.000 0.208 152 K C -0.495 176.133 176.600 0.045 0.000 1.261 152 K CA 0.223 56.533 56.287 0.038 0.000 0.874 152 K CB 0.904 33.422 32.500 0.030 0.000 1.451 152 K HN -0.006 nan 8.250 nan 0.000 0.466 153 L N 0.683 121.941 121.223 0.058 0.000 2.562 153 L HA 0.657 4.997 4.340 -0.000 0.000 0.266 153 L C -1.155 175.748 176.870 0.055 0.000 0.949 153 L CA -0.579 54.290 54.840 0.050 0.000 0.879 153 L CB 1.806 43.880 42.059 0.024 0.000 1.278 153 L HN 0.316 nan 8.230 nan 0.000 0.404 154 G N 2.034 110.872 108.800 0.064 0.000 2.658 154 G HA2 0.658 4.618 3.960 -0.000 0.000 0.292 154 G HA3 0.658 4.618 3.960 -0.000 0.000 0.292 154 G C -1.996 172.853 174.900 -0.085 0.000 1.320 154 G CA -0.599 44.474 45.100 -0.044 0.000 0.933 154 G HN 0.695 nan 8.290 nan 0.000 0.476 155 C N 0.168 119.324 119.300 -0.240 0.000 2.608 155 C HA 0.851 5.311 4.460 -0.000 0.000 0.325 155 C C 0.076 175.019 174.990 -0.080 0.000 1.147 155 C CA -0.021 58.950 59.018 -0.079 0.000 1.359 155 C CB 0.296 28.011 27.740 -0.042 0.000 1.912 155 C HN 1.260 nan 8.230 nan 0.000 0.466 156 A N 4.678 127.539 122.820 0.068 0.000 2.304 156 A HA 0.864 5.184 4.320 -0.000 0.000 0.323 156 A C -1.168 176.557 177.584 0.235 0.000 1.195 156 A CA -0.331 51.776 52.037 0.118 0.000 0.826 156 A CB 0.687 19.753 19.000 0.110 0.000 1.184 156 A HN 1.319 nan 8.150 nan 0.000 0.496 157 F N 2.065 122.039 119.950 0.040 0.000 2.561 157 F HA 0.692 5.219 4.527 0.000 0.000 0.313 157 F C -0.302 175.531 175.800 0.056 0.000 1.126 157 F CA -0.355 57.682 58.000 0.062 0.000 0.918 157 F CB 1.771 40.759 39.000 -0.019 0.000 1.199 157 F HN 0.830 nan 8.300 nan 0.000 0.444 158 A N 4.222 126.659 122.820 -0.638 0.000 2.422 158 A HA 1.009 5.329 4.320 -0.000 0.000 0.302 158 A C -1.619 175.539 177.584 -0.710 0.000 1.041 158 A CA -0.047 51.679 52.037 -0.519 0.000 0.708 158 A CB 1.359 20.250 19.000 -0.181 0.000 1.257 158 A HN 1.707 nan 8.150 nan 0.000 0.414 159 A N 0.365 122.892 122.820 -0.488 0.000 2.602 159 A HA 0.935 5.255 4.320 -0.000 0.000 0.290 159 A C -0.667 176.879 177.584 -0.063 0.000 1.114 159 A CA -0.025 51.863 52.037 -0.249 0.000 0.683 159 A CB 1.201 20.053 19.000 -0.246 0.000 1.281 159 A HN 2.493 nan 8.150 nan 0.000 0.416 160 A N 0.359 123.191 122.820 0.019 0.000 2.363 160 A HA 0.743 5.063 4.320 -0.000 0.000 0.296 160 A C -0.030 177.599 177.584 0.075 0.000 1.237 160 A CA 0.244 52.304 52.037 0.037 0.000 0.773 160 A CB 0.324 19.344 19.000 0.033 0.000 1.153 160 A HN 2.294 nan 8.150 nan 0.000 0.473 161 A N 3.333 126.197 122.820 0.073 0.000 2.289 161 A HA 0.669 4.989 4.320 -0.000 0.000 0.298 161 A C -0.220 177.428 177.584 0.106 0.000 1.208 161 A CA -0.313 51.779 52.037 0.091 0.000 0.845 161 A CB 0.144 19.177 19.000 0.055 0.000 1.125 161 A HN 0.819 nan 8.150 nan 0.000 0.517 162 L N 2.953 124.256 121.223 0.134 0.000 2.289 162 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 162 L C 0.102 177.131 176.870 0.264 0.000 1.049 162 L CA -0.338 54.574 54.840 0.120 0.000 0.804 162 L CB 0.968 43.063 42.059 0.060 0.000 1.195 162 L HN 0.899 nan 8.230 nan 0.000 0.428 163 W N 2.349 123.547 121.300 -0.170 0.000 3.488 163 W HA 0.424 5.084 4.660 0.000 0.000 0.397 163 W C -1.642 174.620 176.519 -0.427 0.000 1.072 163 W CA -0.618 56.629 57.345 -0.164 0.000 1.145 163 W CB 1.953 31.436 29.460 0.037 0.000 1.518 163 W HN 0.168 nan 8.180 nan 0.000 0.620 164 Y N 1.891 121.901 120.300 -0.483 0.000 2.499 164 Y HA 0.363 4.913 4.550 -0.000 0.000 0.347 164 Y C 0.166 175.977 175.900 -0.149 0.000 0.987 164 Y CA -0.817 57.055 58.100 -0.379 0.000 1.044 164 Y CB 2.233 40.327 38.460 -0.611 0.000 1.245 164 Y HN 0.115 nan 8.280 nan 0.000 0.461 165 K N 0.000 120.438 120.400 0.064 0.000 2.780 165 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 165 K CA 0.000 56.330 56.287 0.072 0.000 0.838 165 K CB 0.000 32.539 32.500 0.066 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543