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_F 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 0.000 176.164 176.117 0.078 0.000 1.063 54 I CA 0.000 61.350 61.300 0.084 0.000 1.566 54 I CB 0.000 38.049 38.000 0.082 0.000 1.214 55 M N 7.758 127.416 119.600 0.096 0.000 2.120 55 M HA 0.451 4.940 4.480 0.015 0.000 0.354 55 M C -2.382 173.959 176.300 0.070 0.000 1.287 55 M CA -1.033 54.311 55.300 0.073 0.000 1.103 55 M CB 1.258 33.906 32.600 0.079 0.000 1.623 55 M HN 0.150 nan 8.290 nan 0.000 0.471 56 P HA 0.176 nan 4.420 nan 0.000 0.267 56 P C -2.593 174.722 177.300 0.024 0.000 1.200 56 P CA -0.580 62.536 63.100 0.027 0.000 0.772 56 P CB -0.286 31.414 31.700 0.001 0.000 0.855 57 P HA -0.075 nan 4.420 nan 0.000 0.265 57 P C 0.249 177.547 177.300 -0.004 0.000 1.187 57 P CA 0.960 64.058 63.100 -0.004 0.000 0.766 57 P CB 0.046 31.730 31.700 -0.027 0.000 0.820 58 E N -1.587 118.611 120.200 -0.003 0.000 3.799 58 E HA -0.255 4.104 4.350 0.015 0.000 0.320 58 E C 0.432 177.033 176.600 0.002 0.000 0.760 58 E CA 1.419 57.818 56.400 -0.002 0.000 1.153 58 E CB -2.127 27.569 29.700 -0.007 0.000 1.589 58 E HN 0.645 nan 8.360 nan 0.000 0.448 59 A N 1.220 124.042 122.820 0.004 0.000 2.466 59 A HA 0.239 4.569 4.320 0.015 0.000 0.238 59 A C 0.465 178.054 177.584 0.009 0.000 1.074 59 A CA 0.669 52.706 52.037 0.000 0.000 0.774 59 A CB 0.298 19.297 19.000 -0.001 0.000 1.015 59 A HN 0.207 nan 8.150 nan 0.000 0.498 60 E N 1.318 121.524 120.200 0.009 0.000 2.183 60 E HA 0.451 4.810 4.350 0.015 0.000 0.271 60 E C -0.997 175.617 176.600 0.022 0.000 0.919 60 E CA -0.791 55.618 56.400 0.016 0.000 0.781 60 E CB 0.795 30.506 29.700 0.018 0.000 1.140 60 E HN 0.493 nan 8.360 nan 0.000 0.402 61 I N 5.552 126.135 120.570 0.022 0.000 2.396 61 I HA 0.147 4.326 4.170 0.015 0.000 0.289 61 I C 0.314 176.447 176.117 0.028 0.000 1.056 61 I CA -0.160 61.155 61.300 0.024 0.000 1.365 61 I CB 0.258 38.269 38.000 0.017 0.000 1.407 61 I HN 0.411 nan 8.210 nan 0.000 0.509 62 V N 5.559 125.495 119.914 0.037 0.000 3.130 62 V HA 0.728 4.858 4.120 0.015 0.000 0.310 62 V C -2.663 173.455 176.094 0.040 0.000 1.158 62 V CA -1.926 60.398 62.300 0.040 0.000 1.029 62 V CB 1.285 33.140 31.823 0.054 0.000 1.057 62 V HN 0.551 nan 8.190 nan 0.000 0.436 63 P HA 0.387 nan 4.420 nan 0.000 0.272 63 P C -0.590 176.732 177.300 0.037 0.000 1.223 63 P CA -0.392 62.726 63.100 0.031 0.000 0.784 63 P CB 0.326 32.042 31.700 0.027 0.000 0.923 64 L N 4.891 126.129 121.223 0.025 0.000 2.584 64 L HA 0.147 4.496 4.340 0.015 0.000 0.272 64 L C -1.781 175.097 176.870 0.012 0.000 1.195 64 L CA -0.623 54.225 54.840 0.013 0.000 0.920 64 L CB -0.715 41.340 42.059 -0.008 0.000 1.173 64 L HN 0.367 nan 8.230 nan 0.000 0.489 65 P HA 0.178 nan 4.420 nan 0.000 0.279 65 P C -1.264 176.029 177.300 -0.013 0.000 1.276 65 P CA -0.754 62.373 63.100 0.044 0.000 0.801 65 P CB 0.637 32.420 31.700 0.139 0.000 1.127 66 K N 0.752 121.159 120.400 0.011 0.000 2.383 66 K HA 0.251 4.580 4.320 0.015 0.000 0.286 66 K C -0.106 176.466 176.600 -0.047 0.000 1.051 66 K CA -0.036 56.240 56.287 -0.017 0.000 0.974 66 K CB -0.121 32.385 32.500 0.010 0.000 0.968 66 K HN 0.360 nan 8.250 nan 0.000 0.475 67 L N 5.551 126.692 121.223 -0.136 0.000 2.309 67 L HA 0.350 4.699 4.340 0.015 0.000 0.282 67 L C -1.957 174.839 176.870 -0.123 0.000 1.036 67 L CA -2.398 52.298 54.840 -0.239 0.000 0.806 67 L CB 0.943 42.746 42.059 -0.428 0.000 1.220 67 L HN 0.372 nan 8.230 nan 0.000 0.429 68 P HA 0.154 nan 4.420 nan 0.000 0.268 68 P C -0.375 176.900 177.300 -0.041 0.000 1.204 68 P CA -0.042 63.057 63.100 -0.002 0.000 0.768 68 P CB 0.473 32.218 31.700 0.074 0.000 0.842 69 M N 1.850 121.431 119.600 -0.031 0.000 2.248 69 M HA 0.179 4.668 4.480 0.015 0.000 0.345 69 M C 1.483 177.768 176.300 -0.026 0.000 1.243 69 M CA 1.117 56.393 55.300 -0.041 0.000 1.090 69 M CB -0.199 32.381 32.600 -0.033 0.000 1.683 69 M HN 0.805 nan 8.290 nan 0.000 0.450 70 G N 1.537 110.316 108.800 -0.036 0.000 2.179 70 G HA2 -0.206 3.763 3.960 0.015 0.000 0.260 70 G HA3 -0.206 3.763 3.960 0.015 0.000 0.260 70 G C 0.242 175.144 174.900 0.003 0.000 0.977 70 G CA 0.032 45.122 45.100 -0.016 0.000 0.641 70 G HN 1.085 nan 8.290 nan 0.000 0.533 71 A N 0.053 122.866 122.820 -0.012 0.000 2.498 71 A HA 0.571 4.900 4.320 0.015 0.000 0.239 71 A C 0.725 178.338 177.584 0.048 0.000 1.068 71 A CA 0.302 52.360 52.037 0.035 0.000 0.766 71 A CB 0.216 19.176 19.000 -0.067 0.000 1.003 71 A HN 0.951 nan 8.150 nan 0.000 0.497 72 L N 3.157 124.473 121.223 0.155 0.000 2.312 72 L HA 0.266 4.615 4.340 0.015 0.000 0.287 72 L C -0.704 176.323 176.870 0.262 0.000 1.091 72 L CA -0.391 54.547 54.840 0.163 0.000 0.846 72 L CB 0.598 42.755 42.059 0.163 0.000 1.219 72 L HN 0.412 nan 8.230 nan 0.000 0.439 73 V N 4.931 124.940 119.914 0.159 0.000 2.328 73 V HA 0.276 4.406 4.120 0.015 0.000 0.278 73 V C -1.986 174.227 176.094 0.199 0.000 1.021 73 V CA -1.796 60.621 62.300 0.194 0.000 0.838 73 V CB 1.081 32.891 31.823 -0.022 0.000 0.999 73 V HN 0.559 nan 8.190 nan 0.000 0.447 74 P HA 0.255 nan 4.420 nan 0.000 0.266 74 P C -0.346 177.053 177.300 0.165 0.000 1.215 74 P CA 0.443 63.648 63.100 0.175 0.000 0.763 74 P CB 0.309 32.101 31.700 0.154 0.000 0.806 75 T N 1.935 116.594 114.554 0.175 0.000 2.971 75 T HA 0.634 4.993 4.350 0.015 0.000 0.304 75 T C -0.730 174.087 174.700 0.196 0.000 1.038 75 T CA -0.531 61.696 62.100 0.211 0.000 1.007 75 T CB 1.785 70.834 68.868 0.302 0.000 1.055 75 T HN 0.271 nan 8.240 nan 0.000 0.451 76 A N 3.178 126.079 122.820 0.135 0.000 2.276 76 A HA 0.853 5.182 4.320 0.015 0.000 0.316 76 A C -0.981 176.666 177.584 0.104 0.000 1.229 76 A CA -0.586 51.475 52.037 0.040 0.000 0.851 76 A CB 0.075 19.088 19.000 0.023 0.000 1.165 76 A HN 0.904 nan 8.150 nan 0.000 0.513 77 Y N -0.332 119.974 120.300 0.010 0.000 2.638 77 Y HA 0.799 5.337 4.550 -0.020 0.000 0.335 77 Y C -0.111 175.780 175.900 -0.015 0.000 1.155 77 Y CA -1.045 57.004 58.100 -0.084 0.000 1.046 77 Y CB 0.814 39.212 38.460 -0.103 0.000 1.303 77 Y HN 0.879 nan 8.280 nan 0.000 0.460 78 G N 0.675 109.579 108.800 0.172 0.000 2.591 78 G HA2 0.617 4.586 3.960 0.015 0.000 0.306 78 G HA3 0.617 4.586 3.960 0.015 0.000 0.306 78 G C -2.249 172.812 174.900 0.268 0.000 1.334 78 G CA -0.961 44.229 45.100 0.149 0.000 0.981 78 G HN 1.225 nan 8.290 nan 0.000 0.491 79 Y N -0.046 120.346 120.300 0.153 0.000 2.624 79 Y HA 0.811 5.383 4.550 0.037 0.000 0.334 79 Y C -1.688 174.262 175.900 0.083 0.000 1.155 79 Y CA -1.690 56.515 58.100 0.174 0.000 1.046 79 Y CB 1.748 40.419 38.460 0.353 0.000 1.316 79 Y HN 0.723 nan 8.280 nan 0.000 0.457 80 I N 3.441 124.035 120.570 0.039 0.000 2.722 80 I HA 0.618 4.797 4.170 0.015 0.000 0.292 80 I C -2.014 174.157 176.117 0.088 0.000 1.267 80 I CA -0.965 60.285 61.300 -0.085 0.000 1.036 80 I CB 1.770 39.711 38.000 -0.099 0.000 1.281 80 I HN 0.761 nan 8.210 nan 0.000 0.423 81 I N 5.940 126.556 120.570 0.076 0.000 2.509 81 I HA 0.480 4.659 4.170 0.015 0.000 0.293 81 I C -0.493 175.655 176.117 0.051 0.000 1.020 81 I CA -0.515 60.842 61.300 0.094 0.000 1.088 81 I CB 2.061 40.142 38.000 0.136 0.000 1.267 81 I HN 0.519 nan 8.210 nan 0.000 0.430 82 S N 3.198 118.931 115.700 0.055 0.000 2.547 82 S HA 0.401 4.880 4.470 0.015 0.000 0.281 82 S C -0.766 173.864 174.600 0.050 0.000 1.118 82 S CA -0.715 57.513 58.200 0.046 0.000 0.947 82 S CB 1.373 64.603 63.200 0.050 0.000 1.053 82 S HN 0.710 nan 8.310 nan 0.000 0.482 83 D N 2.706 123.128 120.400 0.037 0.000 2.643 83 D HA 0.204 4.853 4.640 0.015 0.000 0.244 83 D C -0.364 175.953 176.300 0.028 0.000 1.257 83 D CA -0.204 53.816 54.000 0.034 0.000 0.831 83 D CB 0.152 40.967 40.800 0.026 0.000 1.043 83 D HN 0.214 nan 8.370 nan 0.000 0.488 84 V N 1.471 121.403 119.914 0.030 0.000 2.311 84 V HA 0.334 4.463 4.120 0.015 0.000 0.275 84 V C -2.220 173.887 176.094 0.022 0.000 1.022 84 V CA -1.803 60.511 62.300 0.022 0.000 0.830 84 V CB 1.331 33.165 31.823 0.018 0.000 1.012 84 V HN -0.025 nan 8.190 nan 0.000 0.452 85 P HA 0.131 nan 4.420 nan 0.000 0.263 85 P C 1.137 178.440 177.300 0.004 0.000 1.175 85 P CA 1.567 64.674 63.100 0.011 0.000 0.761 85 P CB 0.554 32.259 31.700 0.008 0.000 0.794 86 G N 1.626 110.422 108.800 -0.006 0.000 2.234 86 G HA2 -0.309 3.660 3.960 0.015 0.000 0.260 86 G HA3 -0.309 3.660 3.960 0.015 0.000 0.260 86 G C 0.285 175.179 174.900 -0.011 0.000 0.987 86 G CA 0.180 45.272 45.100 -0.014 0.000 0.625 86 G HN 0.639 nan 8.290 nan 0.000 0.532 87 E N 1.119 121.321 120.200 0.002 0.000 2.373 87 E HA 0.470 4.829 4.350 0.015 0.000 0.267 87 E C -0.174 176.434 176.600 0.013 0.000 1.032 87 E CA 0.141 56.547 56.400 0.010 0.000 0.889 87 E CB 0.370 30.082 29.700 0.020 0.000 0.984 87 E HN 0.134 nan 8.360 nan 0.000 0.425 88 T N 5.556 120.119 114.554 0.014 0.000 2.767 88 T HA 0.426 4.785 4.350 0.015 0.000 0.284 88 T C -0.062 174.665 174.700 0.044 0.000 0.973 88 T CA -0.524 61.589 62.100 0.022 0.000 0.996 88 T CB 0.140 69.016 68.868 0.014 0.000 0.927 88 T HN 0.434 nan 8.240 nan 0.000 0.456 89 I N -0.359 120.255 120.570 0.074 0.000 2.785 89 I HA 0.903 5.082 4.170 0.015 0.000 0.302 89 I C -0.505 175.664 176.117 0.086 0.000 1.069 89 I CA -0.797 60.546 61.300 0.071 0.000 1.045 89 I CB 2.458 40.506 38.000 0.080 0.000 1.236 89 I HN 0.414 nan 8.210 nan 0.000 0.429 90 S N 2.054 117.791 115.700 0.061 0.000 2.618 90 S HA 0.941 5.420 4.470 0.015 0.000 0.277 90 S C -0.934 173.694 174.600 0.047 0.000 1.138 90 S CA -0.661 57.583 58.200 0.074 0.000 0.844 90 S CB 2.017 65.272 63.200 0.092 0.000 1.127 90 S HN 1.055 nan 8.310 nan 0.000 0.474 91 A N 0.511 123.369 122.820 0.062 0.000 2.515 91 A HA 0.980 5.309 4.320 0.015 0.000 0.298 91 A C -1.141 176.477 177.584 0.057 0.000 1.059 91 A CA -0.538 51.522 52.037 0.039 0.000 0.698 91 A CB 1.534 20.552 19.000 0.030 0.000 1.289 91 A HN 1.432 nan 8.150 nan 0.000 0.404 92 A N 1.230 124.093 122.820 0.071 0.000 2.594 92 A HA 0.785 5.114 4.320 0.015 0.000 0.295 92 A C -1.502 176.105 177.584 0.038 0.000 1.071 92 A CA -0.342 51.732 52.037 0.061 0.000 0.685 92 A CB 1.117 20.178 19.000 0.101 0.000 1.285 92 A HN 0.814 nan 8.150 nan 0.000 0.405 93 I N 1.449 122.023 120.570 0.006 0.000 2.647 93 I HA 0.619 4.798 4.170 0.015 0.000 0.295 93 I C 0.024 176.139 176.117 -0.004 0.000 1.078 93 I CA -0.187 61.111 61.300 -0.003 0.000 1.048 93 I CB 2.212 40.194 38.000 -0.030 0.000 1.239 93 I HN 0.927 nan 8.210 nan 0.000 0.421 94 S N 4.535 120.232 115.700 -0.004 0.000 2.595 94 S HA 0.865 5.344 4.470 0.015 0.000 0.281 94 S C -1.136 173.454 174.600 -0.015 0.000 1.117 94 S CA -0.675 57.514 58.200 -0.018 0.000 0.873 94 S CB 2.519 65.700 63.200 -0.031 0.000 1.108 94 S HN 0.237 nan 8.310 nan 0.000 0.477 95 V N 1.172 121.069 119.914 -0.029 0.000 2.524 95 V HA 0.751 4.880 4.120 0.015 0.000 0.297 95 V C 0.049 176.095 176.094 -0.081 0.000 1.035 95 V CA -0.642 61.645 62.300 -0.022 0.000 0.867 95 V CB 1.208 33.030 31.823 -0.001 0.000 1.004 95 V HN 1.250 nan 8.190 nan 0.000 0.426 96 A N 6.557 129.295 122.820 -0.136 0.000 2.309 96 A HA 0.819 5.148 4.320 0.015 0.000 0.290 96 A C -0.386 177.001 177.584 -0.328 0.000 1.206 96 A CA -0.248 51.547 52.037 -0.403 0.000 0.850 96 A CB 0.111 18.634 19.000 -0.794 0.000 1.118 96 A HN 0.793 nan 8.150 nan 0.000 0.523 97 I N 5.171 125.590 120.570 -0.250 0.000 2.359 97 I HA 0.345 4.524 4.170 0.015 0.000 0.294 97 I C -1.995 174.149 176.117 0.046 0.000 0.987 97 I CA -2.162 59.120 61.300 -0.030 0.000 1.225 97 I CB 2.174 40.164 38.000 -0.015 0.000 1.366 97 I HN 0.494 nan 8.210 nan 0.000 0.466 98 P HA 0.227 nan 4.420 nan 0.000 0.279 98 P C -0.413 176.981 177.300 0.156 0.000 1.252 98 P CA -0.577 62.763 63.100 0.401 0.000 0.811 98 P CB 1.635 33.546 31.700 0.351 0.000 1.035 99 K N -0.154 120.325 120.400 0.131 0.000 2.167 99 K HA -0.032 4.297 4.320 0.015 0.000 0.203 99 K C 0.690 177.297 176.600 0.011 0.000 1.052 99 K CA 0.819 57.140 56.287 0.057 0.000 0.956 99 K CB -0.101 32.432 32.500 0.055 0.000 0.735 99 K HN 0.494 nan 8.250 nan 0.000 0.451 100 D N 1.593 121.979 120.400 -0.024 0.000 2.352 100 D HA -0.002 4.647 4.640 0.015 0.000 0.245 100 D C 0.471 176.715 176.300 -0.094 0.000 1.224 100 D CA 0.118 54.065 54.000 -0.089 0.000 0.879 100 D CB 0.843 41.534 40.800 -0.182 0.000 1.057 100 D HN -0.189 nan 8.370 nan 0.000 0.491 101 K N 1.646 122.010 120.400 -0.061 0.000 2.515 101 K HA -0.064 4.266 4.320 0.015 0.000 0.196 101 K C 1.587 178.143 176.600 -0.073 0.000 1.038 101 K CA 0.322 56.580 56.287 -0.048 0.000 0.967 101 K CB -0.226 32.258 32.500 -0.027 0.000 0.780 101 K HN 0.440 nan 8.250 nan 0.000 0.483 102 S N -0.433 115.200 115.700 -0.111 0.000 2.527 102 S HA 0.092 4.571 4.470 0.015 0.000 0.222 102 S C 0.996 175.488 174.600 -0.181 0.000 0.985 102 S CA -0.254 57.873 58.200 -0.120 0.000 0.921 102 S CB -0.141 62.989 63.200 -0.118 0.000 0.772 102 S HN 0.071 nan 8.310 nan 0.000 0.529 103 L N 1.655 122.718 121.223 -0.268 0.000 2.431 103 L HA 0.491 4.840 4.340 0.015 0.000 0.260 103 L C 0.876 177.629 176.870 -0.195 0.000 1.098 103 L CA -1.314 53.261 54.840 -0.441 0.000 0.800 103 L CB 0.895 42.395 42.059 -0.931 0.000 1.210 103 L HN 0.409 nan 8.230 nan 0.000 0.465 104 C N -0.984 118.259 119.300 -0.095 0.000 2.347 104 C HA 0.839 5.308 4.460 0.015 0.000 0.366 104 C C 0.616 175.793 174.990 0.311 0.000 1.241 104 C CA -0.691 58.402 59.018 0.125 0.000 2.360 104 C CB 0.411 28.256 27.740 0.174 0.000 2.290 104 C HN 0.819 nan 8.230 nan 0.000 0.587 105 G N -0.067 108.903 108.800 0.283 0.000 2.437 105 G HA2 0.571 4.541 3.960 0.015 0.000 0.319 105 G HA3 0.571 4.541 3.960 0.015 0.000 0.319 105 G C -1.398 173.711 174.900 0.349 0.000 1.158 105 G CA -0.524 44.795 45.100 0.364 0.000 0.899 105 G HN 0.936 nan 8.290 nan 0.000 0.502 106 L N 1.331 122.797 121.223 0.404 0.000 2.296 106 L HA 0.615 4.964 4.340 0.015 0.000 0.286 106 L C -0.439 176.509 176.870 0.128 0.000 1.023 106 L CA -0.768 54.235 54.840 0.272 0.000 0.812 106 L CB 1.228 43.510 42.059 0.372 0.000 1.223 106 L HN 0.391 nan 8.230 nan 0.000 0.421 107 I N 6.065 126.688 120.570 0.088 0.000 2.321 107 I HA 0.391 4.570 4.170 0.015 0.000 0.291 107 I C -0.251 175.887 176.117 0.034 0.000 0.998 107 I CA -0.317 61.012 61.300 0.048 0.000 1.227 107 I CB 1.284 39.310 38.000 0.043 0.000 1.368 107 I HN 0.471 nan 8.210 nan 0.000 0.466 108 M N 6.069 125.683 119.600 0.023 0.000 2.598 108 M HA 0.441 4.931 4.480 0.015 0.000 0.317 108 M C -0.590 175.726 176.300 0.028 0.000 1.179 108 M CA -0.576 54.738 55.300 0.023 0.000 0.936 108 M CB 2.187 34.798 32.600 0.019 0.000 1.713 108 M HN 0.573 nan 8.290 nan 0.000 0.460 109 Q N 1.459 121.283 119.800 0.041 0.000 2.397 109 Q HA 0.731 5.080 4.340 0.015 0.000 0.275 109 Q C -2.048 174.027 176.000 0.125 0.000 1.090 109 Q CA -0.872 54.962 55.803 0.051 0.000 0.809 109 Q CB 3.163 31.906 28.738 0.008 0.000 1.362 109 Q HN 0.638 nan 8.270 nan 0.000 0.431 110 Y N 0.475 120.757 120.300 -0.031 0.000 2.571 110 Y HA 0.424 4.984 4.550 0.017 0.000 0.341 110 Y C -1.881 174.003 175.900 -0.026 0.000 1.076 110 Y CA -0.509 57.574 58.100 -0.029 0.000 1.029 110 Y CB 2.105 40.550 38.460 -0.024 0.000 1.308 110 Y HN 0.872 nan 8.280 nan 0.000 0.461 111 E N 3.206 122.904 120.200 -0.835 0.000 2.363 111 E HA 0.700 5.059 4.350 0.015 0.000 0.281 111 E C -1.421 174.724 176.600 -0.757 0.000 0.953 111 E CA -0.658 55.409 56.400 -0.555 0.000 0.778 111 E CB 1.852 31.370 29.700 -0.303 0.000 1.220 111 E HN 1.013 nan 8.360 nan 0.000 0.431 112 G N 1.251 109.819 108.800 -0.386 0.000 2.428 112 G HA2 0.345 4.314 3.960 0.015 0.000 0.304 112 G HA3 0.345 4.314 3.960 0.015 0.000 0.304 112 G C -1.469 173.393 174.900 -0.064 0.000 1.303 112 G CA -0.961 43.997 45.100 -0.237 0.000 0.825 112 G HN 0.277 nan 8.290 nan 0.000 0.484 113 K N 0.556 120.946 120.400 -0.017 0.000 2.403 113 K HA 0.496 4.825 4.320 0.015 0.000 0.235 113 K C -0.306 176.319 176.600 0.041 0.000 1.142 113 K CA -0.325 55.970 56.287 0.014 0.000 1.114 113 K CB -0.024 32.480 32.500 0.007 0.000 1.777 113 K HN 0.739 nan 8.250 nan 0.000 0.424 114 C N -2.132 117.206 119.300 0.062 0.000 3.336 114 C HA 0.607 5.076 4.460 0.015 0.000 0.339 114 C C 0.464 175.495 174.990 0.069 0.000 1.468 114 C CA -1.240 57.822 59.018 0.073 0.000 1.287 114 C CB 0.979 28.786 27.740 0.112 0.000 1.682 114 C HN 0.564 nan 8.230 nan 0.000 0.451 115 S N 0.412 116.146 115.700 0.056 0.000 2.600 115 S HA 0.215 4.694 4.470 0.015 0.000 0.265 115 S C 0.869 175.503 174.600 0.056 0.000 1.325 115 S CA 0.258 58.485 58.200 0.046 0.000 1.002 115 S CB 0.664 63.881 63.200 0.029 0.000 0.921 115 S HN 1.089 nan 8.310 nan 0.000 0.554 116 K N 1.059 121.487 120.400 0.047 0.000 2.097 116 K HA -0.166 4.163 4.320 0.015 0.000 0.206 116 K C 2.184 178.805 176.600 0.035 0.000 1.049 116 K CA 1.557 57.873 56.287 0.048 0.000 0.933 116 K CB -0.289 32.234 32.500 0.040 0.000 0.717 116 K HN 0.751 nan 8.250 nan 0.000 0.442 117 K N 1.062 121.476 120.400 0.022 0.000 2.002 117 K HA -0.242 4.087 4.320 0.015 0.000 0.209 117 K C 2.069 178.668 176.600 -0.002 0.000 1.048 117 K CA 2.035 58.327 56.287 0.008 0.000 0.930 117 K CB -0.146 32.356 32.500 0.004 0.000 0.714 117 K HN 0.238 nan 8.250 nan 0.000 0.438 118 E N -0.176 120.027 120.200 0.005 0.000 2.106 118 E HA -0.177 4.183 4.350 0.015 0.000 0.192 118 E C 1.788 178.365 176.600 -0.039 0.000 0.984 118 E CA 0.972 57.363 56.400 -0.016 0.000 0.806 118 E CB -0.142 29.562 29.700 0.007 0.000 0.750 118 E HN 0.454 nan 8.360 nan 0.000 0.458 119 A N 1.162 124.005 122.820 0.038 0.000 1.883 119 A HA -0.258 4.071 4.320 0.015 0.000 0.217 119 A C 2.086 179.667 177.584 -0.005 0.000 1.186 119 A CA 1.807 53.905 52.037 0.101 0.000 0.624 119 A CB -0.610 18.512 19.000 0.203 0.000 0.822 119 A HN 0.448 nan 8.150 nan 0.000 0.444 120 E N -0.361 119.837 120.200 -0.003 0.000 2.107 120 E HA -0.193 4.166 4.350 0.015 0.000 0.191 120 E C 2.082 178.644 176.600 -0.064 0.000 0.982 120 E CA 1.266 57.653 56.400 -0.022 0.000 0.809 120 E CB -0.112 29.583 29.700 -0.009 0.000 0.756 120 E HN 0.623 nan 8.360 nan 0.000 0.459 121 K N -0.180 120.175 120.400 -0.075 0.000 2.057 121 K HA -0.127 4.202 4.320 0.015 0.000 0.207 121 K C 1.931 178.448 176.600 -0.139 0.000 1.049 121 K CA 1.803 58.037 56.287 -0.088 0.000 0.931 121 K CB -0.056 32.400 32.500 -0.073 0.000 0.714 121 K HN 0.064 nan 8.250 nan 0.000 0.440 122 T N 0.547 114.964 114.554 -0.229 0.000 2.777 122 T HA -0.111 4.248 4.350 0.015 0.000 0.266 122 T C 1.738 176.254 174.700 -0.305 0.000 1.040 122 T CA 1.226 63.109 62.100 -0.361 0.000 1.141 122 T CB -0.125 68.280 68.868 -0.772 0.000 0.868 122 T HN 0.086 nan 8.240 nan 0.000 0.444 123 V N 1.364 121.133 119.914 -0.242 0.000 2.667 123 V HA -0.087 4.042 4.120 0.015 0.000 0.252 123 V C 2.446 178.495 176.094 -0.076 0.000 1.065 123 V CA 1.521 63.758 62.300 -0.105 0.000 1.083 123 V CB -0.414 31.407 31.823 -0.004 0.000 0.692 123 V HN 0.366 nan 8.190 nan 0.000 0.468 124 R N -0.305 120.145 120.500 -0.084 0.000 2.090 124 R HA -0.142 4.207 4.340 0.015 0.000 0.228 124 R C 2.248 178.504 176.300 -0.074 0.000 1.110 124 R CA 1.488 57.545 56.100 -0.072 0.000 0.973 124 R CB -0.244 30.016 30.300 -0.066 0.000 0.869 124 R HN 0.481 nan 8.270 nan 0.000 0.440 125 E N 1.113 121.262 120.200 -0.085 0.000 2.077 125 E HA -0.138 4.221 4.350 0.015 0.000 0.193 125 E C 1.817 178.382 176.600 -0.058 0.000 0.989 125 E CA 1.477 57.833 56.400 -0.072 0.000 0.800 125 E CB -0.038 29.610 29.700 -0.087 0.000 0.746 125 E HN 0.204 nan 8.360 nan 0.000 0.452 126 M N -0.404 119.157 119.600 -0.064 0.000 2.159 126 M HA -0.114 4.375 4.480 0.015 0.000 0.263 126 M C 2.245 178.537 176.300 -0.014 0.000 1.063 126 M CA 1.587 56.866 55.300 -0.035 0.000 1.110 126 M CB -0.208 32.377 32.600 -0.026 0.000 1.374 126 M HN 0.225 nan 8.290 nan 0.000 0.411 127 A N 0.411 123.215 122.820 -0.027 0.000 1.897 127 A HA -0.171 4.158 4.320 0.015 0.000 0.215 127 A C 2.150 179.722 177.584 -0.020 0.000 1.181 127 A CA 1.765 53.787 52.037 -0.024 0.000 0.620 127 A CB -0.590 18.366 19.000 -0.073 0.000 0.821 127 A HN 0.452 nan 8.150 nan 0.000 0.443 128 K N -0.062 120.313 120.400 -0.042 0.000 2.032 128 K HA -0.125 4.204 4.320 0.015 0.000 0.209 128 K C 1.790 178.415 176.600 0.042 0.000 1.048 128 K CA 1.796 58.072 56.287 -0.018 0.000 0.927 128 K CB -0.354 32.128 32.500 -0.030 0.000 0.712 128 K HN 0.486 nan 8.250 nan 0.000 0.441 129 I N 0.762 121.342 120.570 0.017 0.000 2.286 129 I HA -0.186 3.994 4.170 0.015 0.000 0.248 129 I C 2.475 178.606 176.117 0.022 0.000 1.115 129 I CA 1.310 62.618 61.300 0.013 0.000 1.392 129 I CB -0.605 37.391 38.000 -0.007 0.000 1.065 129 I HN 0.414 nan 8.210 nan 0.000 0.418 130 G N 0.591 109.419 108.800 0.046 0.000 2.418 130 G HA2 -0.253 3.716 3.960 0.015 0.000 0.217 130 G HA3 -0.253 3.716 3.960 0.015 0.000 0.217 130 G C 1.502 176.423 174.900 0.034 0.000 1.158 130 G CA 0.514 45.635 45.100 0.035 0.000 0.771 130 G HN 0.201 nan 8.290 nan 0.000 0.545 131 F N 1.311 121.194 119.950 -0.111 0.000 2.259 131 F HA 0.103 4.638 4.527 0.014 0.000 0.298 131 F C 2.734 178.466 175.800 -0.113 0.000 1.088 131 F CA 1.060 58.996 58.000 -0.108 0.000 1.358 131 F CB -0.181 38.833 39.000 0.024 0.000 1.040 131 F HN 0.259 nan 8.300 nan 0.000 0.505 132 E N -0.580 119.671 120.200 0.084 0.000 2.106 132 E HA -0.215 4.144 4.350 0.015 0.000 0.192 132 E C 2.192 178.755 176.600 -0.062 0.000 0.984 132 E CA 1.216 57.628 56.400 0.020 0.000 0.806 132 E CB -0.262 29.453 29.700 0.025 0.000 0.750 132 E HN 0.405 nan 8.360 nan 0.000 0.458 133 M N 0.075 119.615 119.600 -0.100 0.000 2.296 133 M HA -0.097 4.392 4.480 0.015 0.000 0.265 133 M C 2.009 178.165 176.300 -0.240 0.000 1.064 133 M CA 1.288 56.504 55.300 -0.139 0.000 1.109 133 M CB 0.017 32.541 32.600 -0.126 0.000 1.396 133 M HN -0.040 nan 8.290 nan 0.000 0.430 134 R N -0.403 119.846 120.500 -0.419 0.000 2.223 134 R HA 0.122 4.471 4.340 0.015 0.000 0.198 134 R C 1.138 177.150 176.300 -0.481 0.000 0.984 134 R CA 0.636 56.304 56.100 -0.719 0.000 1.018 134 R CB 0.208 29.506 30.300 -1.670 0.000 0.945 134 R HN 0.522 nan 8.270 nan 0.000 0.479 135 G N 0.492 109.150 108.800 -0.237 0.000 2.160 135 G HA2 -0.190 3.779 3.960 0.015 0.000 0.244 135 G HA3 -0.190 3.779 3.960 0.015 0.000 0.244 135 G C -0.613 174.399 174.900 0.187 0.000 1.022 135 G CA -0.154 44.942 45.100 -0.006 0.000 0.741 135 G HN 0.116 nan 8.290 nan 0.000 0.508 136 W N 0.540 121.766 121.300 -0.125 0.000 2.449 136 W HA 0.643 5.312 4.660 0.014 0.000 0.331 136 W C 0.431 176.990 176.519 0.066 0.000 1.119 136 W CA -1.839 55.423 57.345 -0.139 0.000 1.240 136 W CB 0.620 29.793 29.460 -0.480 0.000 1.251 136 W HN 0.006 nan 8.180 nan 0.000 0.576 137 E N 2.383 122.770 120.200 0.311 0.000 2.257 137 E HA 0.096 4.455 4.350 0.015 0.000 0.278 137 E C -0.484 176.346 176.600 0.383 0.000 1.049 137 E CA -0.733 55.828 56.400 0.268 0.000 0.876 137 E CB 1.268 31.054 29.700 0.144 0.000 1.035 137 E HN 0.251 nan 8.360 nan 0.000 0.419 138 L N 3.490 124.908 121.223 0.326 0.000 2.331 138 L HA 0.081 4.430 4.340 0.015 0.000 0.278 138 L C 0.891 177.800 176.870 0.065 0.000 1.106 138 L CA 0.323 55.263 54.840 0.167 0.000 0.824 138 L CB 0.916 42.980 42.059 0.007 0.000 1.142 138 L HN 0.386 nan 8.230 nan 0.000 0.443 139 D N 3.711 124.125 120.400 0.023 0.000 2.214 139 D HA 0.060 4.709 4.640 0.015 0.000 0.217 139 D C 0.333 176.615 176.300 -0.030 0.000 0.973 139 D CA 1.105 55.111 54.000 0.010 0.000 0.880 139 D CB 0.444 41.256 40.800 0.019 0.000 1.031 139 D HN 0.670 nan 8.370 nan 0.000 0.468 140 R N -1.494 118.962 120.500 -0.073 0.000 2.764 140 R HA 0.513 4.862 4.340 0.015 0.000 0.276 140 R C -1.497 174.727 176.300 -0.126 0.000 1.021 140 R CA -0.825 55.228 56.100 -0.079 0.000 0.870 140 R CB 0.322 30.594 30.300 -0.047 0.000 1.293 140 R HN -0.001 nan 8.270 nan 0.000 0.469 141 I N 1.050 121.559 120.570 -0.103 0.000 2.499 141 I HA 0.326 4.505 4.170 0.015 0.000 0.288 141 I C -0.643 175.434 176.117 -0.067 0.000 1.048 141 I CA -0.976 60.258 61.300 -0.110 0.000 1.062 141 I CB 2.282 40.212 38.000 -0.117 0.000 1.238 141 I HN 0.455 nan 8.210 nan 0.000 0.426 142 E N 4.920 125.087 120.200 -0.054 0.000 2.191 142 E HA 0.616 4.975 4.350 0.015 0.000 0.278 142 E C -0.837 175.746 176.600 -0.028 0.000 0.972 142 E CA -0.296 56.085 56.400 -0.032 0.000 0.804 142 E CB 2.315 32.003 29.700 -0.020 0.000 1.110 142 E HN 0.694 nan 8.360 nan 0.000 0.394 143 S N 2.118 117.805 115.700 -0.021 0.000 2.638 143 S HA 0.787 5.266 4.470 0.015 0.000 0.274 143 S C -0.558 174.036 174.600 -0.009 0.000 1.157 143 S CA -0.904 57.286 58.200 -0.017 0.000 0.826 143 S CB 1.773 64.959 63.200 -0.023 0.000 1.139 143 S HN 0.515 nan 8.310 nan 0.000 0.474 144 I N -0.201 120.366 120.570 -0.006 0.000 2.908 144 I HA 0.772 4.951 4.170 0.015 0.000 0.300 144 I C -1.632 174.489 176.117 0.005 0.000 1.385 144 I CA -0.704 60.596 61.300 0.000 0.000 1.004 144 I CB 1.843 39.843 38.000 -0.001 0.000 1.309 144 I HN 1.273 nan 8.210 nan 0.000 0.449 145 A N 5.078 127.907 122.820 0.015 0.000 2.594 145 A HA 0.866 5.196 4.320 0.015 0.000 0.291 145 A C -2.039 175.567 177.584 0.037 0.000 1.105 145 A CA -0.542 51.513 52.037 0.029 0.000 0.694 145 A CB 2.039 21.062 19.000 0.038 0.000 1.291 145 A HN 0.823 nan 8.150 nan 0.000 0.410 146 V N 0.463 120.408 119.914 0.051 0.000 2.932 146 V HA 0.722 4.851 4.120 0.015 0.000 0.307 146 V C -1.381 174.763 176.094 0.082 0.000 1.147 146 V CA -0.265 62.074 62.300 0.065 0.000 0.951 146 V CB 2.040 33.907 31.823 0.074 0.000 1.031 146 V HN 1.231 nan 8.190 nan 0.000 0.426 147 E N 4.081 124.334 120.200 0.089 0.000 2.312 147 E HA 0.705 5.064 4.350 0.015 0.000 0.267 147 E C -1.521 175.167 176.600 0.147 0.000 0.894 147 E CA -0.882 55.578 56.400 0.101 0.000 0.773 147 E CB 2.493 32.233 29.700 0.067 0.000 1.241 147 E HN 0.829 nan 8.360 nan 0.000 0.432 148 H N 0.204 119.295 119.070 0.035 0.000 2.759 148 H HA 0.355 4.923 4.556 0.019 0.000 0.354 148 H C -1.469 173.874 175.328 0.025 0.000 1.074 148 H CA -0.486 55.580 56.048 0.031 0.000 1.226 148 H CB 2.283 32.068 29.762 0.038 0.000 1.648 148 H HN 0.507 nan 8.280 nan 0.000 0.529 149 T N 5.303 119.579 114.554 -0.463 0.000 2.753 149 T HA 0.250 4.609 4.350 0.015 0.000 0.297 149 T C -0.214 174.244 174.700 -0.404 0.000 0.981 149 T CA -0.615 61.313 62.100 -0.287 0.000 0.956 149 T CB 0.414 69.168 68.868 -0.190 0.000 0.936 149 T HN 0.358 nan 8.240 nan 0.000 0.463 150 V N 4.515 124.365 119.914 -0.106 0.000 2.655 150 V HA 0.057 4.186 4.120 0.015 0.000 0.300 150 V C 1.300 177.388 176.094 -0.010 0.000 1.044 150 V CA 0.377 62.693 62.300 0.026 0.000 1.095 150 V CB 0.696 32.577 31.823 0.096 0.000 0.952 150 V HN 0.921 nan 8.190 nan 0.000 0.485 151 E N 2.563 122.783 120.200 0.032 0.000 2.094 151 E HA 0.068 4.427 4.350 0.015 0.000 0.193 151 E C 1.297 177.915 176.600 0.030 0.000 0.950 151 E CA 0.502 56.912 56.400 0.016 0.000 0.842 151 E CB 0.350 30.065 29.700 0.024 0.000 0.816 151 E HN 0.641 nan 8.360 nan 0.000 0.465 152 K N -0.885 119.544 120.400 0.049 0.000 2.567 152 K HA 0.239 4.568 4.320 0.015 0.000 0.199 152 K C -0.640 175.988 176.600 0.046 0.000 1.412 152 K CA -0.068 56.241 56.287 0.038 0.000 1.020 152 K CB 1.246 33.764 32.500 0.029 0.000 1.487 152 K HN -0.118 nan 8.250 nan 0.000 0.531 153 L N 0.674 121.933 121.223 0.061 0.000 2.661 153 L HA 0.522 4.871 4.340 0.015 0.000 0.263 153 L C -1.376 175.533 176.870 0.066 0.000 0.956 153 L CA -0.254 54.619 54.840 0.055 0.000 0.918 153 L CB 1.665 43.742 42.059 0.030 0.000 1.280 153 L HN 0.136 nan 8.230 nan 0.000 0.416 154 G N 2.174 111.023 108.800 0.082 0.000 2.658 154 G HA2 0.687 4.656 3.960 0.015 0.000 0.292 154 G HA3 0.687 4.656 3.960 0.015 0.000 0.292 154 G C -1.708 173.149 174.900 -0.072 0.000 1.320 154 G CA -0.552 44.542 45.100 -0.009 0.000 0.933 154 G HN 0.796 nan 8.290 nan 0.000 0.476 155 C N 0.407 119.565 119.300 -0.236 0.000 2.535 155 C HA 0.859 5.329 4.460 0.015 0.000 0.319 155 C C 0.132 175.063 174.990 -0.097 0.000 1.171 155 C CA -0.075 58.896 59.018 -0.079 0.000 1.394 155 C CB 0.244 27.964 27.740 -0.033 0.000 1.990 155 C HN 1.200 nan 8.230 nan 0.000 0.466 156 A N 4.841 127.696 122.820 0.057 0.000 2.318 156 A HA 0.866 5.195 4.320 0.015 0.000 0.324 156 A C -1.177 176.545 177.584 0.230 0.000 1.170 156 A CA -0.344 51.758 52.037 0.109 0.000 0.810 156 A CB 0.713 19.780 19.000 0.112 0.000 1.198 156 A HN 1.281 nan 8.150 nan 0.000 0.484 157 F N 2.063 122.035 119.950 0.036 0.000 2.569 157 F HA 0.703 5.240 4.527 0.016 0.000 0.312 157 F C -0.331 175.498 175.800 0.049 0.000 1.109 157 F CA -0.294 57.740 58.000 0.056 0.000 0.919 157 F CB 1.818 40.799 39.000 -0.031 0.000 1.211 157 F HN 0.839 nan 8.300 nan 0.000 0.446 158 A N 4.130 126.558 122.820 -0.652 0.000 2.422 158 A HA 0.994 5.323 4.320 0.015 0.000 0.302 158 A C -1.665 175.504 177.584 -0.690 0.000 1.041 158 A CA -0.075 51.670 52.037 -0.487 0.000 0.708 158 A CB 1.332 20.230 19.000 -0.170 0.000 1.257 158 A HN 1.663 nan 8.150 nan 0.000 0.414 159 A N 0.486 123.043 122.820 -0.439 0.000 2.594 159 A HA 0.926 5.255 4.320 0.015 0.000 0.291 159 A C -0.540 177.017 177.584 -0.046 0.000 1.105 159 A CA -0.034 51.867 52.037 -0.227 0.000 0.694 159 A CB 1.385 20.279 19.000 -0.178 0.000 1.291 159 A HN 2.451 nan 8.150 nan 0.000 0.410 160 A N 0.525 123.359 122.820 0.022 0.000 2.323 160 A HA 0.724 5.053 4.320 0.015 0.000 0.305 160 A C 0.035 177.665 177.584 0.076 0.000 1.275 160 A CA 0.215 52.276 52.037 0.040 0.000 0.804 160 A CB 0.214 19.235 19.000 0.035 0.000 1.152 160 A HN 2.230 nan 8.150 nan 0.000 0.487 161 A N 3.399 126.265 122.820 0.076 0.000 2.276 161 A HA 0.649 4.978 4.320 0.015 0.000 0.300 161 A C -0.211 177.438 177.584 0.108 0.000 1.235 161 A CA -0.322 51.772 52.037 0.095 0.000 0.867 161 A CB 0.097 19.133 19.000 0.060 0.000 1.137 161 A HN 0.819 nan 8.150 nan 0.000 0.527 162 L N 3.140 124.440 121.223 0.128 0.000 2.292 162 L HA 0.425 4.774 4.340 0.015 0.000 0.284 162 L C 0.184 177.188 176.870 0.224 0.000 1.065 162 L CA -0.247 54.654 54.840 0.101 0.000 0.806 162 L CB 0.874 42.956 42.059 0.039 0.000 1.175 162 L HN 0.885 nan 8.230 nan 0.000 0.431 163 W N 2.450 123.624 121.300 -0.210 0.000 3.483 163 W HA 0.413 5.082 4.660 0.014 0.000 0.378 163 W C -1.648 174.575 176.519 -0.493 0.000 1.097 163 W CA -0.655 56.549 57.345 -0.235 0.000 1.075 163 W CB 1.904 31.357 29.460 -0.010 0.000 1.534 163 W HN 0.141 nan 8.180 nan 0.000 0.610 164 Y N 2.220 122.129 120.300 -0.651 0.000 2.425 164 Y HA 0.315 4.871 4.550 0.010 0.000 0.344 164 Y C 0.368 176.149 175.900 -0.198 0.000 0.969 164 Y CA -0.886 56.942 58.100 -0.453 0.000 1.052 164 Y CB 2.084 40.150 38.460 -0.657 0.000 1.215 164 Y HN 0.038 nan 8.280 nan 0.000 0.451 165 K N 0.000 120.425 120.400 0.042 0.000 2.780 165 K HA 0.000 4.329 4.320 0.015 0.000 0.191 165 K CA 0.000 56.324 56.287 0.062 0.000 0.838 165 K CB 0.000 32.526 32.500 0.044 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543