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_B 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 0.000 176.165 176.117 0.080 0.000 1.063 54 I CA 0.000 61.352 61.300 0.086 0.000 1.566 54 I CB 0.000 38.050 38.000 0.084 0.000 1.214 55 M N 7.888 127.547 119.600 0.097 0.000 2.084 55 M HA 0.441 4.932 4.480 0.018 0.000 0.351 55 M C -2.367 173.976 176.300 0.073 0.000 1.240 55 M CA -1.079 54.265 55.300 0.074 0.000 1.083 55 M CB 1.167 33.815 32.600 0.080 0.000 1.593 55 M HN 0.149 nan 8.290 nan 0.000 0.463 56 P HA 0.151 nan 4.420 nan 0.000 0.267 56 P C -2.618 174.700 177.300 0.030 0.000 1.200 56 P CA -0.563 62.558 63.100 0.036 0.000 0.772 56 P CB -0.314 31.395 31.700 0.015 0.000 0.855 57 P HA -0.007 nan 4.420 nan 0.000 0.268 57 P C 0.100 177.401 177.300 0.000 0.000 1.205 57 P CA 0.746 63.846 63.100 0.000 0.000 0.771 57 P CB 0.114 31.800 31.700 -0.025 0.000 0.858 58 E N -1.896 118.304 120.200 -0.001 0.000 3.916 58 E HA -0.232 4.129 4.350 0.018 0.000 0.331 58 E C 0.362 176.965 176.600 0.005 0.000 0.729 58 E CA 1.410 57.810 56.400 0.000 0.000 1.222 58 E CB -2.367 27.331 29.700 -0.003 0.000 1.633 58 E HN 0.608 nan 8.360 nan 0.000 0.437 59 A N 1.095 123.919 122.820 0.008 0.000 2.366 59 A HA 0.408 4.739 4.320 0.018 0.000 0.249 59 A C 0.369 177.960 177.584 0.011 0.000 1.084 59 A CA 0.453 52.492 52.037 0.004 0.000 0.794 59 A CB 0.538 19.539 19.000 0.001 0.000 1.034 59 A HN 0.196 nan 8.150 nan 0.000 0.491 60 E N 0.937 121.143 120.200 0.011 0.000 2.266 60 E HA 0.513 4.874 4.350 0.018 0.000 0.268 60 E C -1.309 175.303 176.600 0.020 0.000 0.879 60 E CA -0.649 55.761 56.400 0.016 0.000 0.762 60 E CB 1.134 30.844 29.700 0.017 0.000 1.199 60 E HN 0.566 nan 8.360 nan 0.000 0.422 61 I N 5.071 125.653 120.570 0.020 0.000 2.379 61 I HA 0.166 4.347 4.170 0.018 0.000 0.290 61 I C 0.037 176.168 176.117 0.023 0.000 1.063 61 I CA -0.326 60.987 61.300 0.021 0.000 1.351 61 I CB 0.448 38.458 38.000 0.016 0.000 1.410 61 I HN 0.336 nan 8.210 nan 0.000 0.505 62 V N 4.488 124.420 119.914 0.030 0.000 3.141 62 V HA 0.696 4.827 4.120 0.018 0.000 0.312 62 V C -2.577 173.537 176.094 0.033 0.000 1.157 62 V CA -2.033 60.286 62.300 0.033 0.000 1.041 62 V CB 1.029 32.878 31.823 0.043 0.000 1.071 62 V HN 0.482 nan 8.190 nan 0.000 0.441 63 P HA 0.377 nan 4.420 nan 0.000 0.272 63 P C -0.576 176.743 177.300 0.032 0.000 1.223 63 P CA -0.433 62.683 63.100 0.027 0.000 0.784 63 P CB 0.290 32.004 31.700 0.024 0.000 0.923 64 L N 4.604 125.840 121.223 0.022 0.000 2.628 64 L HA 0.105 4.455 4.340 0.018 0.000 0.274 64 L C -1.707 175.173 176.870 0.017 0.000 1.209 64 L CA -0.559 54.290 54.840 0.014 0.000 0.930 64 L CB -0.727 41.330 42.059 -0.004 0.000 1.183 64 L HN 0.363 nan 8.230 nan 0.000 0.492 65 P HA 0.134 nan 4.420 nan 0.000 0.277 65 P C -1.188 176.116 177.300 0.007 0.000 1.271 65 P CA -0.667 62.467 63.100 0.056 0.000 0.795 65 P CB 0.572 32.364 31.700 0.153 0.000 1.101 66 K N 1.372 121.791 120.400 0.031 0.000 2.278 66 K HA 0.279 4.610 4.320 0.018 0.000 0.289 66 K C 0.054 176.647 176.600 -0.013 0.000 1.080 66 K CA 0.017 56.307 56.287 0.005 0.000 0.934 66 K CB -0.688 31.828 32.500 0.028 0.000 1.093 66 K HN 0.423 nan 8.250 nan 0.000 0.459 67 L N 5.010 126.165 121.223 -0.114 0.000 2.326 67 L HA 0.287 4.637 4.340 0.018 0.000 0.278 67 L C -1.739 175.060 176.870 -0.118 0.000 1.092 67 L CA -2.122 52.582 54.840 -0.226 0.000 0.810 67 L CB 0.375 42.172 42.059 -0.436 0.000 1.153 67 L HN 0.272 nan 8.230 nan 0.000 0.439 68 P HA 0.140 nan 4.420 nan 0.000 0.268 68 P C -0.314 176.959 177.300 -0.046 0.000 1.204 68 P CA -0.117 62.982 63.100 -0.002 0.000 0.768 68 P CB 0.463 32.208 31.700 0.076 0.000 0.842 69 M N 2.044 121.623 119.600 -0.035 0.000 2.260 69 M HA 0.101 4.592 4.480 0.018 0.000 0.348 69 M C 1.486 177.766 176.300 -0.034 0.000 1.342 69 M CA 1.335 56.608 55.300 -0.045 0.000 1.040 69 M CB -0.443 32.137 32.600 -0.034 0.000 1.810 69 M HN 0.839 nan 8.290 nan 0.000 0.453 70 G N 1.803 110.574 108.800 -0.048 0.000 2.179 70 G HA2 -0.210 3.761 3.960 0.018 0.000 0.260 70 G HA3 -0.210 3.761 3.960 0.018 0.000 0.260 70 G C 0.259 175.151 174.900 -0.013 0.000 0.977 70 G CA 0.050 45.133 45.100 -0.029 0.000 0.641 70 G HN 1.083 nan 8.290 nan 0.000 0.533 71 A N 0.114 122.912 122.820 -0.036 0.000 2.520 71 A HA 0.558 4.889 4.320 0.018 0.000 0.235 71 A C 0.802 178.391 177.584 0.009 0.000 1.065 71 A CA 0.360 52.398 52.037 0.003 0.000 0.764 71 A CB 0.173 19.093 19.000 -0.134 0.000 1.002 71 A HN 0.987 nan 8.150 nan 0.000 0.502 72 L N 3.026 124.331 121.223 0.137 0.000 2.302 72 L HA 0.268 4.619 4.340 0.018 0.000 0.285 72 L C -0.740 176.276 176.870 0.244 0.000 1.090 72 L CA -0.465 54.465 54.840 0.150 0.000 0.866 72 L CB 0.288 42.445 42.059 0.164 0.000 1.244 72 L HN 0.374 nan 8.230 nan 0.000 0.435 73 V N 4.441 124.420 119.914 0.109 0.000 2.350 73 V HA 0.274 4.405 4.120 0.018 0.000 0.276 73 V C -1.950 174.251 176.094 0.179 0.000 1.028 73 V CA -1.690 60.690 62.300 0.134 0.000 0.860 73 V CB 1.133 32.879 31.823 -0.129 0.000 0.990 73 V HN 0.556 nan 8.190 nan 0.000 0.453 74 P HA 0.285 nan 4.420 nan 0.000 0.266 74 P C -0.395 177.002 177.300 0.162 0.000 1.215 74 P CA 0.363 63.572 63.100 0.182 0.000 0.763 74 P CB 0.339 32.144 31.700 0.174 0.000 0.806 75 T N 2.019 116.678 114.554 0.175 0.000 2.916 75 T HA 0.637 4.998 4.350 0.018 0.000 0.298 75 T C -0.715 174.110 174.700 0.209 0.000 1.031 75 T CA -0.522 61.701 62.100 0.206 0.000 0.993 75 T CB 1.774 70.809 68.868 0.280 0.000 1.045 75 T HN 0.251 nan 8.240 nan 0.000 0.454 76 A N 3.217 126.123 122.820 0.143 0.000 2.276 76 A HA 0.826 5.157 4.320 0.018 0.000 0.316 76 A C -0.949 176.704 177.584 0.116 0.000 1.229 76 A CA -0.573 51.499 52.037 0.057 0.000 0.851 76 A CB -0.010 19.008 19.000 0.030 0.000 1.165 76 A HN 0.885 nan 8.150 nan 0.000 0.513 77 Y N -0.125 120.183 120.300 0.013 0.000 2.625 77 Y HA 0.823 5.385 4.550 0.019 0.000 0.338 77 Y C -0.057 175.846 175.900 0.005 0.000 1.123 77 Y CA -1.028 57.030 58.100 -0.071 0.000 1.046 77 Y CB 0.905 39.320 38.460 -0.075 0.000 1.299 77 Y HN 0.847 nan 8.280 nan 0.000 0.464 78 G N 0.643 109.552 108.800 0.182 0.000 2.571 78 G HA2 0.616 4.587 3.960 0.018 0.000 0.304 78 G HA3 0.616 4.587 3.960 0.018 0.000 0.304 78 G C -2.255 172.825 174.900 0.301 0.000 1.314 78 G CA -0.980 44.215 45.100 0.158 0.000 0.975 78 G HN 1.198 nan 8.290 nan 0.000 0.485 79 Y N -0.171 120.224 120.300 0.158 0.000 2.624 79 Y HA 0.810 5.368 4.550 0.013 0.000 0.334 79 Y C -1.615 174.333 175.900 0.081 0.000 1.155 79 Y CA -1.645 56.564 58.100 0.182 0.000 1.046 79 Y CB 1.767 40.440 38.460 0.354 0.000 1.316 79 Y HN 0.727 nan 8.280 nan 0.000 0.457 80 I N 3.269 123.857 120.570 0.030 0.000 2.752 80 I HA 0.662 4.843 4.170 0.018 0.000 0.295 80 I C -2.007 174.153 176.117 0.073 0.000 1.219 80 I CA -1.019 60.227 61.300 -0.090 0.000 1.030 80 I CB 1.916 39.854 38.000 -0.103 0.000 1.259 80 I HN 0.768 nan 8.210 nan 0.000 0.423 81 I N 5.626 126.229 120.570 0.055 0.000 2.608 81 I HA 0.525 4.706 4.170 0.018 0.000 0.295 81 I C -0.619 175.522 176.117 0.041 0.000 1.049 81 I CA -0.543 60.803 61.300 0.077 0.000 1.063 81 I CB 2.129 40.201 38.000 0.119 0.000 1.248 81 I HN 0.526 nan 8.210 nan 0.000 0.424 82 S N 2.560 118.289 115.700 0.047 0.000 2.536 82 S HA 0.392 4.873 4.470 0.018 0.000 0.271 82 S C -0.865 173.764 174.600 0.048 0.000 1.134 82 S CA -0.675 57.550 58.200 0.042 0.000 0.897 82 S CB 1.433 64.661 63.200 0.046 0.000 1.094 82 S HN 0.736 nan 8.310 nan 0.000 0.473 83 D N 2.169 122.590 120.400 0.035 0.000 2.462 83 D HA 0.176 4.827 4.640 0.018 0.000 0.221 83 D C -0.136 176.181 176.300 0.029 0.000 1.173 83 D CA -0.119 53.901 54.000 0.033 0.000 0.831 83 D CB 0.151 40.965 40.800 0.024 0.000 1.001 83 D HN 0.228 nan 8.370 nan 0.000 0.499 84 V N 2.013 121.945 119.914 0.029 0.000 2.339 84 V HA 0.277 4.408 4.120 0.018 0.000 0.261 84 V C -2.102 174.006 176.094 0.023 0.000 1.058 84 V CA -1.565 60.748 62.300 0.022 0.000 0.897 84 V CB 0.750 32.584 31.823 0.018 0.000 1.052 84 V HN -0.014 nan 8.190 nan 0.000 0.480 85 P HA 0.108 nan 4.420 nan 0.000 0.263 85 P C 1.132 178.436 177.300 0.006 0.000 1.175 85 P CA 1.513 64.621 63.100 0.013 0.000 0.761 85 P CB 0.513 32.219 31.700 0.010 0.000 0.794 86 G N 1.596 110.394 108.800 -0.003 0.000 2.212 86 G HA2 -0.313 3.657 3.960 0.018 0.000 0.266 86 G HA3 -0.313 3.657 3.960 0.018 0.000 0.266 86 G C 0.270 175.165 174.900 -0.008 0.000 0.978 86 G CA 0.221 45.315 45.100 -0.011 0.000 0.632 86 G HN 0.647 nan 8.290 nan 0.000 0.537 87 E N 1.014 121.217 120.200 0.005 0.000 2.354 87 E HA 0.476 4.837 4.350 0.018 0.000 0.269 87 E C -0.190 176.418 176.600 0.014 0.000 1.036 87 E CA 0.052 56.459 56.400 0.012 0.000 0.876 87 E CB 0.392 30.105 29.700 0.021 0.000 1.009 87 E HN 0.111 nan 8.360 nan 0.000 0.416 88 T N 5.567 120.130 114.554 0.014 0.000 2.767 88 T HA 0.419 4.780 4.350 0.018 0.000 0.288 88 T C -0.095 174.630 174.700 0.042 0.000 0.963 88 T CA -0.503 61.609 62.100 0.020 0.000 1.019 88 T CB 0.125 69.000 68.868 0.011 0.000 0.923 88 T HN 0.437 nan 8.240 nan 0.000 0.468 89 I N 0.558 121.171 120.570 0.072 0.000 2.689 89 I HA 0.909 5.090 4.170 0.018 0.000 0.299 89 I C -0.242 175.925 176.117 0.083 0.000 1.059 89 I CA -0.929 60.413 61.300 0.069 0.000 1.055 89 I CB 2.446 40.493 38.000 0.079 0.000 1.243 89 I HN 0.641 nan 8.210 nan 0.000 0.425 90 S N 3.273 119.006 115.700 0.055 0.000 2.607 90 S HA 0.978 5.458 4.470 0.018 0.000 0.273 90 S C -0.873 173.748 174.600 0.036 0.000 1.148 90 S CA -0.548 57.691 58.200 0.065 0.000 0.833 90 S CB 1.905 65.151 63.200 0.077 0.000 1.130 90 S HN 1.411 nan 8.310 nan 0.000 0.470 91 A N 0.099 122.950 122.820 0.051 0.000 2.549 91 A HA 1.006 5.337 4.320 0.018 0.000 0.297 91 A C -0.594 177.018 177.584 0.046 0.000 1.061 91 A CA -0.456 51.597 52.037 0.028 0.000 0.690 91 A CB 1.254 20.268 19.000 0.023 0.000 1.287 91 A HN 2.132 nan 8.150 nan 0.000 0.402 92 A N 1.132 123.990 122.820 0.063 0.000 2.587 92 A HA 0.832 5.163 4.320 0.018 0.000 0.293 92 A C -1.442 176.162 177.584 0.034 0.000 1.087 92 A CA -0.399 51.670 52.037 0.053 0.000 0.692 92 A CB 1.134 20.188 19.000 0.089 0.000 1.291 92 A HN 0.817 nan 8.150 nan 0.000 0.407 93 I N 1.254 121.827 120.570 0.005 0.000 2.647 93 I HA 0.599 4.779 4.170 0.018 0.000 0.295 93 I C 0.005 176.121 176.117 -0.002 0.000 1.078 93 I CA -0.206 61.093 61.300 -0.002 0.000 1.048 93 I CB 2.123 40.106 38.000 -0.029 0.000 1.239 93 I HN 0.906 nan 8.210 nan 0.000 0.421 94 S N 4.358 120.057 115.700 -0.001 0.000 2.570 94 S HA 0.859 5.339 4.470 0.018 0.000 0.286 94 S C -1.108 173.486 174.600 -0.010 0.000 1.099 94 S CA -0.660 57.531 58.200 -0.014 0.000 0.913 94 S CB 2.475 65.659 63.200 -0.026 0.000 1.085 94 S HN 0.241 nan 8.310 nan 0.000 0.480 95 V N 1.400 121.300 119.914 -0.023 0.000 2.462 95 V HA 0.722 4.853 4.120 0.018 0.000 0.288 95 V C 0.145 176.200 176.094 -0.064 0.000 1.020 95 V CA -0.636 61.656 62.300 -0.012 0.000 0.857 95 V CB 1.044 32.870 31.823 0.005 0.000 1.013 95 V HN 1.233 nan 8.190 nan 0.000 0.431 96 A N 6.690 129.445 122.820 -0.108 0.000 2.354 96 A HA 0.787 5.118 4.320 0.018 0.000 0.281 96 A C -0.289 177.128 177.584 -0.278 0.000 1.174 96 A CA -0.186 51.633 52.037 -0.364 0.000 0.828 96 A CB 0.071 18.638 19.000 -0.722 0.000 1.099 96 A HN 0.789 nan 8.150 nan 0.000 0.516 97 I N 5.157 125.586 120.570 -0.234 0.000 2.359 97 I HA 0.332 4.512 4.170 0.018 0.000 0.294 97 I C -2.012 174.145 176.117 0.068 0.000 0.987 97 I CA -2.212 59.081 61.300 -0.011 0.000 1.225 97 I CB 2.133 40.129 38.000 -0.007 0.000 1.366 97 I HN 0.496 nan 8.210 nan 0.000 0.466 98 P HA 0.154 nan 4.420 nan 0.000 0.281 98 P C -0.199 177.196 177.300 0.159 0.000 1.249 98 P CA -0.540 62.813 63.100 0.421 0.000 0.810 98 P CB 1.851 33.730 31.700 0.299 0.000 1.008 99 K N 0.867 121.347 120.400 0.135 0.000 2.116 99 K HA -0.057 4.273 4.320 0.018 0.000 0.203 99 K C 0.704 177.309 176.600 0.008 0.000 1.052 99 K CA 0.724 57.045 56.287 0.057 0.000 0.952 99 K CB -0.075 32.461 32.500 0.059 0.000 0.729 99 K HN 0.424 nan 8.250 nan 0.000 0.446 100 D N 1.168 121.549 120.400 -0.032 0.000 2.352 100 D HA -0.001 4.649 4.640 0.018 0.000 0.245 100 D C 0.177 176.411 176.300 -0.109 0.000 1.224 100 D CA 0.051 53.994 54.000 -0.096 0.000 0.879 100 D CB 0.977 41.669 40.800 -0.181 0.000 1.057 100 D HN -0.045 nan 8.370 nan 0.000 0.491 101 K N 1.599 121.957 120.400 -0.070 0.000 2.515 101 K HA -0.065 4.266 4.320 0.018 0.000 0.196 101 K C 1.603 178.153 176.600 -0.083 0.000 1.038 101 K CA 0.304 56.556 56.287 -0.058 0.000 0.967 101 K CB -0.221 32.260 32.500 -0.032 0.000 0.780 101 K HN 0.420 nan 8.250 nan 0.000 0.483 102 S N -0.408 115.220 115.700 -0.120 0.000 2.562 102 S HA 0.088 4.569 4.470 0.018 0.000 0.221 102 S C 1.042 175.529 174.600 -0.188 0.000 0.975 102 S CA -0.208 57.917 58.200 -0.125 0.000 0.918 102 S CB -0.170 62.959 63.200 -0.120 0.000 0.772 102 S HN 0.069 nan 8.310 nan 0.000 0.531 103 L N 1.366 122.418 121.223 -0.284 0.000 2.448 103 L HA 0.519 4.870 4.340 0.018 0.000 0.258 103 L C 0.785 177.518 176.870 -0.229 0.000 1.104 103 L CA -1.314 53.242 54.840 -0.474 0.000 0.800 103 L CB 0.915 42.375 42.059 -0.998 0.000 1.241 103 L HN 0.412 nan 8.230 nan 0.000 0.472 104 C N -1.320 117.897 119.300 -0.138 0.000 2.345 104 C HA 0.871 5.341 4.460 0.018 0.000 0.370 104 C C 0.534 175.706 174.990 0.303 0.000 1.209 104 C CA -0.713 58.372 59.018 0.112 0.000 2.133 104 C CB 0.506 28.351 27.740 0.175 0.000 2.293 104 C HN 0.807 nan 8.230 nan 0.000 0.544 105 G N -0.049 108.919 108.800 0.280 0.000 2.437 105 G HA2 0.571 4.542 3.960 0.018 0.000 0.319 105 G HA3 0.571 4.542 3.960 0.018 0.000 0.319 105 G C -1.386 173.725 174.900 0.351 0.000 1.158 105 G CA -0.499 44.818 45.100 0.361 0.000 0.899 105 G HN 0.982 nan 8.290 nan 0.000 0.502 106 L N 1.361 122.828 121.223 0.407 0.000 2.313 106 L HA 0.628 4.979 4.340 0.018 0.000 0.283 106 L C -0.497 176.457 176.870 0.140 0.000 1.013 106 L CA -0.748 54.256 54.840 0.274 0.000 0.816 106 L CB 1.285 43.559 42.059 0.358 0.000 1.236 106 L HN 0.397 nan 8.230 nan 0.000 0.419 107 I N 6.055 126.681 120.570 0.093 0.000 2.321 107 I HA 0.385 4.565 4.170 0.018 0.000 0.291 107 I C -0.216 175.924 176.117 0.039 0.000 0.998 107 I CA -0.292 61.040 61.300 0.054 0.000 1.227 107 I CB 1.309 39.337 38.000 0.046 0.000 1.368 107 I HN 0.488 nan 8.210 nan 0.000 0.466 108 M N 6.103 125.720 119.600 0.028 0.000 2.598 108 M HA 0.436 4.926 4.480 0.018 0.000 0.317 108 M C -0.564 175.754 176.300 0.031 0.000 1.179 108 M CA -0.563 54.753 55.300 0.027 0.000 0.936 108 M CB 2.173 34.786 32.600 0.021 0.000 1.713 108 M HN 0.575 nan 8.290 nan 0.000 0.460 109 Q N 1.609 121.436 119.800 0.044 0.000 2.423 109 Q HA 0.732 5.083 4.340 0.018 0.000 0.278 109 Q C -2.087 173.992 176.000 0.132 0.000 1.097 109 Q CA -0.856 54.980 55.803 0.054 0.000 0.809 109 Q CB 3.235 31.979 28.738 0.009 0.000 1.391 109 Q HN 0.658 nan 8.270 nan 0.000 0.428 110 Y N 0.539 120.821 120.300 -0.030 0.000 2.558 110 Y HA 0.415 4.975 4.550 0.018 0.000 0.333 110 Y C -2.141 173.744 175.900 -0.026 0.000 1.125 110 Y CA -0.412 57.670 58.100 -0.030 0.000 1.039 110 Y CB 2.209 40.654 38.460 -0.025 0.000 1.331 110 Y HN 0.920 nan 8.280 nan 0.000 0.456 111 E N 2.596 122.283 120.200 -0.856 0.000 2.392 111 E HA 0.872 5.233 4.350 0.018 0.000 0.279 111 E C -0.839 175.294 176.600 -0.777 0.000 0.964 111 E CA -0.674 55.385 56.400 -0.569 0.000 0.777 111 E CB 1.877 31.397 29.700 -0.300 0.000 1.249 111 E HN 0.960 nan 8.360 nan 0.000 0.449 112 G N 0.355 108.929 108.800 -0.376 0.000 2.441 112 G HA2 0.413 4.384 3.960 0.018 0.000 0.294 112 G HA3 0.413 4.384 3.960 0.018 0.000 0.294 112 G C -1.405 173.456 174.900 -0.064 0.000 1.393 112 G CA -1.180 43.782 45.100 -0.230 0.000 0.796 112 G HN 0.311 nan 8.290 nan 0.000 0.494 113 K N 0.590 120.976 120.400 -0.023 0.000 2.222 113 K HA 0.481 4.812 4.320 0.018 0.000 0.243 113 K C -0.238 176.382 176.600 0.034 0.000 1.160 113 K CA -0.204 56.088 56.287 0.008 0.000 1.090 113 K CB -0.258 32.244 32.500 0.004 0.000 1.694 113 K HN 0.746 nan 8.250 nan 0.000 0.361 114 C N -1.882 117.448 119.300 0.049 0.000 3.314 114 C HA 0.540 5.011 4.460 0.018 0.000 0.344 114 C C 0.351 175.376 174.990 0.059 0.000 1.461 114 C CA -1.287 57.768 59.018 0.061 0.000 1.249 114 C CB 0.910 28.708 27.740 0.096 0.000 1.632 114 C HN 0.601 nan 8.230 nan 0.000 0.452 115 S N 0.529 116.259 115.700 0.050 0.000 2.608 115 S HA 0.234 4.715 4.470 0.018 0.000 0.261 115 S C 0.911 175.543 174.600 0.054 0.000 1.314 115 S CA 0.315 58.541 58.200 0.042 0.000 0.992 115 S CB 0.731 63.948 63.200 0.028 0.000 0.935 115 S HN 1.140 nan 8.310 nan 0.000 0.564 116 K N 0.873 121.300 120.400 0.045 0.000 2.057 116 K HA -0.137 4.194 4.320 0.018 0.000 0.207 116 K C 1.508 178.131 176.600 0.038 0.000 1.049 116 K CA 1.187 57.503 56.287 0.048 0.000 0.931 116 K CB -0.182 32.341 32.500 0.039 0.000 0.714 116 K HN 0.516 nan 8.250 nan 0.000 0.440 117 K N 1.033 121.448 120.400 0.025 0.000 2.097 117 K HA -0.143 4.188 4.320 0.018 0.000 0.206 117 K C 1.997 178.601 176.600 0.008 0.000 1.049 117 K CA 1.079 57.373 56.287 0.013 0.000 0.933 117 K CB -0.342 32.162 32.500 0.007 0.000 0.717 117 K HN 0.307 nan 8.250 nan 0.000 0.442 118 E N 1.144 121.355 120.200 0.019 0.000 2.072 118 E HA -0.070 4.290 4.350 0.018 0.000 0.191 118 E C 1.839 178.443 176.600 0.007 0.000 0.985 118 E CA 1.055 57.461 56.400 0.010 0.000 0.801 118 E CB 0.072 29.791 29.700 0.032 0.000 0.750 118 E HN 0.193 nan 8.360 nan 0.000 0.452 119 A N 1.072 123.937 122.820 0.076 0.000 1.898 119 A HA -0.189 4.141 4.320 0.018 0.000 0.216 119 A C 2.120 179.730 177.584 0.043 0.000 1.181 119 A CA 1.711 53.839 52.037 0.152 0.000 0.620 119 A CB -0.509 18.622 19.000 0.218 0.000 0.819 119 A HN 0.349 nan 8.150 nan 0.000 0.442 120 E N -0.192 120.021 120.200 0.022 0.000 2.106 120 E HA -0.201 4.160 4.350 0.018 0.000 0.192 120 E C 2.070 178.642 176.600 -0.047 0.000 0.984 120 E CA 1.322 57.718 56.400 -0.005 0.000 0.806 120 E CB -0.109 29.591 29.700 0.000 0.000 0.750 120 E HN 0.618 nan 8.360 nan 0.000 0.458 121 K N -0.159 120.207 120.400 -0.057 0.000 2.026 121 K HA -0.145 4.185 4.320 0.018 0.000 0.208 121 K C 1.977 178.501 176.600 -0.127 0.000 1.048 121 K CA 1.904 58.146 56.287 -0.076 0.000 0.929 121 K CB -0.144 32.317 32.500 -0.065 0.000 0.713 121 K HN 0.077 nan 8.250 nan 0.000 0.439 122 T N 0.739 115.168 114.554 -0.207 0.000 2.708 122 T HA -0.133 4.228 4.350 0.018 0.000 0.266 122 T C 1.783 176.301 174.700 -0.303 0.000 1.037 122 T CA 1.370 63.257 62.100 -0.355 0.000 1.146 122 T CB -0.235 68.173 68.868 -0.766 0.000 0.865 122 T HN 0.107 nan 8.240 nan 0.000 0.435 123 V N 1.312 121.092 119.914 -0.224 0.000 2.515 123 V HA -0.100 4.031 4.120 0.018 0.000 0.250 123 V C 2.486 178.537 176.094 -0.072 0.000 1.058 123 V CA 1.535 63.777 62.300 -0.097 0.000 1.064 123 V CB -0.411 31.417 31.823 0.008 0.000 0.675 123 V HN 0.372 nan 8.190 nan 0.000 0.461 124 R N -0.317 120.137 120.500 -0.076 0.000 2.092 124 R HA -0.151 4.200 4.340 0.018 0.000 0.231 124 R C 2.262 178.518 176.300 -0.073 0.000 1.119 124 R CA 1.568 57.628 56.100 -0.068 0.000 0.970 124 R CB -0.270 29.993 30.300 -0.062 0.000 0.864 124 R HN 0.471 nan 8.270 nan 0.000 0.440 125 E N 1.009 121.159 120.200 -0.084 0.000 2.106 125 E HA -0.129 4.232 4.350 0.018 0.000 0.192 125 E C 1.826 178.388 176.600 -0.063 0.000 0.984 125 E CA 1.387 57.743 56.400 -0.075 0.000 0.806 125 E CB -0.023 29.624 29.700 -0.088 0.000 0.750 125 E HN 0.199 nan 8.360 nan 0.000 0.458 126 M N -0.476 119.080 119.600 -0.073 0.000 2.159 126 M HA -0.135 4.356 4.480 0.018 0.000 0.263 126 M C 2.220 178.508 176.300 -0.019 0.000 1.063 126 M CA 1.632 56.905 55.300 -0.045 0.000 1.110 126 M CB -0.188 32.388 32.600 -0.040 0.000 1.374 126 M HN 0.226 nan 8.290 nan 0.000 0.411 127 A N 0.231 123.035 122.820 -0.026 0.000 1.929 127 A HA -0.173 4.158 4.320 0.018 0.000 0.216 127 A C 2.124 179.701 177.584 -0.011 0.000 1.176 127 A CA 1.754 53.782 52.037 -0.015 0.000 0.628 127 A CB -0.571 18.392 19.000 -0.061 0.000 0.816 127 A HN 0.453 nan 8.150 nan 0.000 0.444 128 K N -0.069 120.307 120.400 -0.040 0.000 2.026 128 K HA -0.109 4.221 4.320 0.018 0.000 0.208 128 K C 1.773 178.400 176.600 0.044 0.000 1.048 128 K CA 1.732 58.008 56.287 -0.018 0.000 0.929 128 K CB -0.351 32.130 32.500 -0.032 0.000 0.713 128 K HN 0.469 nan 8.250 nan 0.000 0.439 129 I N 0.810 121.389 120.570 0.016 0.000 2.264 129 I HA -0.199 3.981 4.170 0.018 0.000 0.248 129 I C 2.438 178.567 176.117 0.020 0.000 1.111 129 I CA 1.383 62.689 61.300 0.011 0.000 1.382 129 I CB -0.551 37.443 38.000 -0.011 0.000 1.060 129 I HN 0.421 nan 8.210 nan 0.000 0.418 130 G N 0.314 109.140 108.800 0.044 0.000 2.422 130 G HA2 -0.239 3.732 3.960 0.018 0.000 0.218 130 G HA3 -0.239 3.732 3.960 0.018 0.000 0.218 130 G C 1.488 176.403 174.900 0.025 0.000 1.146 130 G CA 0.452 45.570 45.100 0.028 0.000 0.769 130 G HN 0.209 nan 8.290 nan 0.000 0.547 131 F N 1.203 121.085 119.950 -0.114 0.000 2.234 131 F HA 0.140 4.677 4.527 0.016 0.000 0.296 131 F C 2.710 178.446 175.800 -0.107 0.000 1.089 131 F CA 0.922 58.859 58.000 -0.106 0.000 1.343 131 F CB -0.182 38.838 39.000 0.035 0.000 1.040 131 F HN 0.242 nan 8.300 nan 0.000 0.498 132 E N -0.450 119.807 120.200 0.095 0.000 2.110 132 E HA -0.236 4.125 4.350 0.018 0.000 0.193 132 E C 2.186 178.755 176.600 -0.052 0.000 0.988 132 E CA 1.369 57.787 56.400 0.029 0.000 0.804 132 E CB -0.288 29.430 29.700 0.029 0.000 0.745 132 E HN 0.412 nan 8.360 nan 0.000 0.458 133 M N 0.122 119.665 119.600 -0.096 0.000 2.229 133 M HA -0.114 4.377 4.480 0.018 0.000 0.264 133 M C 2.080 178.242 176.300 -0.230 0.000 1.063 133 M CA 1.400 56.618 55.300 -0.137 0.000 1.114 133 M CB -0.032 32.488 32.600 -0.132 0.000 1.387 133 M HN -0.040 nan 8.290 nan 0.000 0.420 134 R N -0.254 119.997 120.500 -0.415 0.000 2.246 134 R HA 0.113 4.464 4.340 0.018 0.000 0.199 134 R C 1.086 177.133 176.300 -0.421 0.000 0.984 134 R CA 0.630 56.315 56.100 -0.692 0.000 1.015 134 R CB 0.069 29.357 30.300 -1.687 0.000 0.930 134 R HN 0.548 nan 8.270 nan 0.000 0.475 135 G N 0.660 109.342 108.800 -0.197 0.000 2.182 135 G HA2 -0.193 3.778 3.960 0.018 0.000 0.248 135 G HA3 -0.193 3.778 3.960 0.018 0.000 0.248 135 G C -0.665 174.370 174.900 0.225 0.000 1.042 135 G CA -0.190 44.926 45.100 0.027 0.000 0.775 135 G HN 0.134 nan 8.290 nan 0.000 0.501 136 W N 0.644 121.876 121.300 -0.114 0.000 2.438 136 W HA 0.612 5.282 4.660 0.017 0.000 0.324 136 W C 0.615 177.199 176.519 0.109 0.000 1.119 136 W CA -1.846 55.421 57.345 -0.130 0.000 1.221 136 W CB 0.571 29.705 29.460 -0.544 0.000 1.253 136 W HN 0.189 nan 8.180 nan 0.000 0.555 137 E N 1.887 122.283 120.200 0.325 0.000 2.344 137 E HA 0.136 4.496 4.350 0.018 0.000 0.270 137 E C -0.659 176.179 176.600 0.395 0.000 1.021 137 E CA -0.617 55.947 56.400 0.273 0.000 0.887 137 E CB 0.987 30.773 29.700 0.144 0.000 0.997 137 E HN 0.137 nan 8.360 nan 0.000 0.429 138 L N 3.771 125.169 121.223 0.293 0.000 2.265 138 L HA 0.115 4.466 4.340 0.018 0.000 0.288 138 L C 0.501 177.397 176.870 0.043 0.000 1.058 138 L CA 0.276 55.193 54.840 0.129 0.000 0.809 138 L CB 1.129 43.173 42.059 -0.025 0.000 1.179 138 L HN 0.520 nan 8.230 nan 0.000 0.429 139 D N 4.025 124.435 120.400 0.016 0.000 2.106 139 D HA 0.022 4.672 4.640 0.018 0.000 0.203 139 D C 0.351 176.630 176.300 -0.035 0.000 0.977 139 D CA 1.294 55.296 54.000 0.005 0.000 0.844 139 D CB 0.416 41.226 40.800 0.016 0.000 1.002 139 D HN 0.676 nan 8.370 nan 0.000 0.461 140 R N -1.567 118.886 120.500 -0.077 0.000 2.752 140 R HA 0.488 4.839 4.340 0.018 0.000 0.277 140 R C -1.530 174.693 176.300 -0.127 0.000 1.024 140 R CA -0.825 55.225 56.100 -0.083 0.000 0.866 140 R CB 0.288 30.559 30.300 -0.048 0.000 1.278 140 R HN -0.000 nan 8.270 nan 0.000 0.473 141 I N 1.124 121.630 120.570 -0.105 0.000 2.466 141 I HA 0.334 4.514 4.170 0.018 0.000 0.289 141 I C -0.444 175.634 176.117 -0.065 0.000 1.026 141 I CA -0.960 60.274 61.300 -0.110 0.000 1.078 141 I CB 2.150 40.080 38.000 -0.117 0.000 1.249 141 I HN 0.452 nan 8.210 nan 0.000 0.429 142 E N 4.832 125.001 120.200 -0.052 0.000 2.216 142 E HA 0.569 4.930 4.350 0.018 0.000 0.279 142 E C -0.796 175.788 176.600 -0.027 0.000 0.997 142 E CA -0.195 56.187 56.400 -0.030 0.000 0.817 142 E CB 2.287 31.976 29.700 -0.018 0.000 1.096 142 E HN 0.707 nan 8.360 nan 0.000 0.393 143 S N 2.308 117.996 115.700 -0.020 0.000 2.638 143 S HA 0.770 5.251 4.470 0.018 0.000 0.274 143 S C -0.558 174.037 174.600 -0.009 0.000 1.157 143 S CA -0.897 57.294 58.200 -0.016 0.000 0.826 143 S CB 1.769 64.957 63.200 -0.020 0.000 1.139 143 S HN 0.502 nan 8.310 nan 0.000 0.474 144 I N -0.014 120.552 120.570 -0.006 0.000 2.841 144 I HA 0.781 4.962 4.170 0.018 0.000 0.298 144 I C -1.572 174.547 176.117 0.003 0.000 1.304 144 I CA -0.729 60.569 61.300 -0.002 0.000 1.019 144 I CB 1.909 39.906 38.000 -0.006 0.000 1.282 144 I HN 1.251 nan 8.210 nan 0.000 0.432 145 A N 5.298 128.126 122.820 0.012 0.000 2.606 145 A HA 0.848 5.178 4.320 0.018 0.000 0.293 145 A C -2.064 175.540 177.584 0.033 0.000 1.082 145 A CA -0.530 51.522 52.037 0.025 0.000 0.685 145 A CB 2.043 21.064 19.000 0.034 0.000 1.284 145 A HN 0.727 nan 8.150 nan 0.000 0.408 146 V N 0.615 120.557 119.914 0.047 0.000 3.012 146 V HA 0.769 4.899 4.120 0.018 0.000 0.307 146 V C -1.316 174.825 176.094 0.078 0.000 1.166 146 V CA -0.203 62.134 62.300 0.062 0.000 0.974 146 V CB 2.018 33.885 31.823 0.074 0.000 1.040 146 V HN 1.242 nan 8.190 nan 0.000 0.428 147 E N 3.972 124.224 120.200 0.087 0.000 2.343 147 E HA 0.664 5.025 4.350 0.018 0.000 0.270 147 E C -1.747 174.939 176.600 0.142 0.000 0.895 147 E CA -0.839 55.620 56.400 0.097 0.000 0.767 147 E CB 2.578 32.315 29.700 0.061 0.000 1.248 147 E HN 0.840 nan 8.360 nan 0.000 0.440 148 H N 0.251 119.340 119.070 0.033 0.000 2.856 148 H HA 0.349 4.916 4.556 0.019 0.000 0.355 148 H C -1.549 173.793 175.328 0.023 0.000 1.079 148 H CA -0.391 55.675 56.048 0.030 0.000 1.240 148 H CB 2.387 32.172 29.762 0.037 0.000 1.701 148 H HN 0.483 nan 8.280 nan 0.000 0.527 149 T N 5.293 119.575 114.554 -0.453 0.000 2.753 149 T HA 0.227 4.588 4.350 0.018 0.000 0.297 149 T C -0.266 174.225 174.700 -0.348 0.000 0.981 149 T CA -0.615 61.326 62.100 -0.265 0.000 0.956 149 T CB 0.337 69.097 68.868 -0.179 0.000 0.936 149 T HN 0.383 nan 8.240 nan 0.000 0.463 150 V N 4.871 124.746 119.914 -0.065 0.000 2.557 150 V HA 0.001 4.132 4.120 0.018 0.000 0.301 150 V C 1.379 177.479 176.094 0.010 0.000 1.026 150 V CA 0.584 62.921 62.300 0.062 0.000 1.137 150 V CB 0.266 32.151 31.823 0.102 0.000 0.917 150 V HN 0.913 nan 8.190 nan 0.000 0.484 151 E N 3.427 123.656 120.200 0.047 0.000 2.057 151 E HA -0.006 4.354 4.350 0.018 0.000 0.191 151 E C 1.710 178.331 176.600 0.036 0.000 0.959 151 E CA 0.613 57.028 56.400 0.025 0.000 0.828 151 E CB 0.331 30.050 29.700 0.032 0.000 0.800 151 E HN 0.669 nan 8.360 nan 0.000 0.460 152 K N -0.612 119.820 120.400 0.053 0.000 2.485 152 K HA 0.283 4.614 4.320 0.018 0.000 0.200 152 K C -0.336 176.292 176.600 0.047 0.000 1.344 152 K CA 0.029 56.340 56.287 0.040 0.000 0.948 152 K CB 1.229 33.747 32.500 0.030 0.000 1.454 152 K HN -0.014 nan 8.250 nan 0.000 0.502 153 L N 0.934 122.194 121.223 0.061 0.000 2.639 153 L HA 0.525 4.876 4.340 0.018 0.000 0.264 153 L C -1.505 175.399 176.870 0.056 0.000 0.948 153 L CA -0.644 54.228 54.840 0.052 0.000 0.912 153 L CB 1.903 43.978 42.059 0.027 0.000 1.294 153 L HN 0.273 nan 8.230 nan 0.000 0.412 154 G N 2.009 110.844 108.800 0.059 0.000 2.680 154 G HA2 0.653 4.624 3.960 0.018 0.000 0.290 154 G HA3 0.653 4.624 3.960 0.018 0.000 0.290 154 G C -2.028 172.800 174.900 -0.119 0.000 1.355 154 G CA -0.583 44.469 45.100 -0.079 0.000 0.903 154 G HN 0.688 nan 8.290 nan 0.000 0.474 155 C N 0.156 119.289 119.300 -0.278 0.000 2.609 155 C HA 0.879 5.350 4.460 0.018 0.000 0.313 155 C C 0.112 175.048 174.990 -0.089 0.000 1.175 155 C CA 0.014 58.978 59.018 -0.091 0.000 1.434 155 C CB 0.393 28.119 27.740 -0.025 0.000 2.005 155 C HN 1.290 nan 8.230 nan 0.000 0.471 156 A N 4.547 127.407 122.820 0.066 0.000 2.318 156 A HA 0.853 5.184 4.320 0.018 0.000 0.324 156 A C -1.177 176.551 177.584 0.239 0.000 1.170 156 A CA -0.337 51.773 52.037 0.121 0.000 0.810 156 A CB 0.681 19.750 19.000 0.115 0.000 1.198 156 A HN 1.287 nan 8.150 nan 0.000 0.484 157 F N 2.155 122.132 119.950 0.044 0.000 2.569 157 F HA 0.710 5.245 4.527 0.014 0.000 0.312 157 F C -0.298 175.535 175.800 0.056 0.000 1.109 157 F CA -0.348 57.691 58.000 0.064 0.000 0.919 157 F CB 1.837 40.826 39.000 -0.019 0.000 1.211 157 F HN 0.825 nan 8.300 nan 0.000 0.446 158 A N 4.209 126.632 122.820 -0.662 0.000 2.422 158 A HA 0.992 5.323 4.320 0.018 0.000 0.302 158 A C -1.646 175.508 177.584 -0.717 0.000 1.041 158 A CA -0.058 51.665 52.037 -0.524 0.000 0.708 158 A CB 1.292 20.183 19.000 -0.181 0.000 1.257 158 A HN 1.665 nan 8.150 nan 0.000 0.414 159 A N 0.526 123.055 122.820 -0.485 0.000 2.594 159 A HA 0.933 5.264 4.320 0.018 0.000 0.291 159 A C -0.584 176.962 177.584 -0.064 0.000 1.105 159 A CA -0.032 51.854 52.037 -0.251 0.000 0.694 159 A CB 1.343 20.203 19.000 -0.233 0.000 1.291 159 A HN 2.466 nan 8.150 nan 0.000 0.410 160 A N 0.471 123.298 122.820 0.012 0.000 2.323 160 A HA 0.733 5.064 4.320 0.018 0.000 0.305 160 A C 0.011 177.634 177.584 0.065 0.000 1.275 160 A CA 0.224 52.279 52.037 0.031 0.000 0.804 160 A CB 0.281 19.299 19.000 0.030 0.000 1.152 160 A HN 2.259 nan 8.150 nan 0.000 0.487 161 A N 2.699 125.556 122.820 0.062 0.000 2.289 161 A HA 0.658 4.989 4.320 0.018 0.000 0.298 161 A C -0.593 177.041 177.584 0.084 0.000 1.208 161 A CA -0.277 51.805 52.037 0.076 0.000 0.845 161 A CB 0.046 19.070 19.000 0.040 0.000 1.125 161 A HN 0.708 nan 8.150 nan 0.000 0.517 162 L N 2.946 124.232 121.223 0.106 0.000 2.289 162 L HA 0.553 4.904 4.340 0.018 0.000 0.285 162 L C 0.136 177.117 176.870 0.186 0.000 1.049 162 L CA 0.169 55.057 54.840 0.080 0.000 0.804 162 L CB 0.695 42.770 42.059 0.027 0.000 1.195 162 L HN 0.900 nan 8.230 nan 0.000 0.428 163 W N 2.595 123.735 121.300 -0.266 0.000 3.305 163 W HA 0.435 5.102 4.660 0.012 0.000 0.398 163 W C -1.604 174.563 176.519 -0.587 0.000 1.077 163 W CA -0.674 56.476 57.345 -0.326 0.000 1.137 163 W CB 1.576 31.010 29.460 -0.044 0.000 1.501 163 W HN 0.210 nan 8.180 nan 0.000 0.612 164 Y N 2.159 122.165 120.300 -0.490 0.000 2.442 164 Y HA 0.333 4.892 4.550 0.014 0.000 0.344 164 Y C 0.394 176.187 175.900 -0.179 0.000 0.976 164 Y CA -1.021 56.852 58.100 -0.378 0.000 1.040 164 Y CB 1.892 40.002 38.460 -0.584 0.000 1.228 164 Y HN -0.070 nan 8.280 nan 0.000 0.451 165 K N 0.000 120.435 120.400 0.058 0.000 2.780 165 K HA 0.000 4.331 4.320 0.018 0.000 0.191 165 K CA 0.000 56.329 56.287 0.070 0.000 0.838 165 K CB 0.000 32.530 32.500 0.050 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543