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 1vqo_1_I DATA FIRST_RESID 71 DATA SEQUENCE GVPPTAELIK DEAGFETGSG EPQEDFVADL SVDQVKQIAE QKHPDLLSYD DATA SEQUENCE LTNAAKEVVG TCTSLGVTIE 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 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 71 G C 0.000 174.897 174.900 -0.005 0.000 0.000 71 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 72 V N 4.960 124.871 119.914 -0.006 0.000 2.720 72 V HA 0.227 4.347 4.120 -0.000 0.000 0.307 72 V C -1.078 175.009 176.094 -0.011 0.000 1.071 72 V CA -0.546 61.748 62.300 -0.010 0.000 1.199 72 V CB 0.362 32.175 31.823 -0.017 0.000 0.900 72 V HN 0.507 nan 8.190 nan 0.000 0.494 73 P HA 0.074 nan 4.420 nan 0.000 0.270 73 P C -2.497 174.796 177.300 -0.012 0.000 1.216 73 P CA -0.756 62.338 63.100 -0.009 0.000 0.788 73 P CB -0.461 31.235 31.700 -0.008 0.000 0.883 74 P HA 0.019 nan 4.420 nan 0.000 0.272 74 P C 0.807 178.101 177.300 -0.011 0.000 1.230 74 P CA 0.028 63.123 63.100 -0.009 0.000 0.788 74 P CB 0.294 31.991 31.700 -0.005 0.000 0.949 75 T N 1.707 116.254 114.554 -0.012 0.000 2.595 75 T HA -0.197 4.153 4.350 -0.000 0.000 0.264 75 T C 1.944 176.639 174.700 -0.008 0.000 1.058 75 T CA 2.332 64.424 62.100 -0.014 0.000 1.166 75 T CB -1.084 67.776 68.868 -0.014 0.000 0.863 75 T HN 0.543 nan 8.240 nan 0.000 0.415 76 A N 1.712 124.529 122.820 -0.004 0.000 1.944 76 A HA -0.334 3.986 4.320 -0.000 0.000 0.222 76 A C 2.189 179.776 177.584 0.005 0.000 1.237 76 A CA 2.467 54.504 52.037 0.001 0.000 0.668 76 A CB -0.867 18.135 19.000 0.003 0.000 0.830 76 A HN 0.684 nan 8.150 nan 0.000 0.471 77 E N -0.537 119.665 120.200 0.004 0.000 2.028 77 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 77 E C 2.039 178.643 176.600 0.006 0.000 0.988 77 E CA 1.042 57.446 56.400 0.007 0.000 0.799 77 E CB -0.333 29.369 29.700 0.004 0.000 0.755 77 E HN 0.634 nan 8.360 nan 0.000 0.447 78 L N 0.989 122.211 121.223 -0.002 0.000 2.089 78 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 78 L C 2.452 179.322 176.870 0.001 0.000 1.079 78 L CA 1.115 55.951 54.840 -0.005 0.000 0.758 78 L CB -0.519 41.530 42.059 -0.017 0.000 0.891 78 L HN 0.220 nan 8.230 nan 0.000 0.433 79 I N -0.369 120.203 120.570 0.003 0.000 2.202 79 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 79 I C 2.305 178.441 176.117 0.031 0.000 1.091 79 I CA 1.265 62.570 61.300 0.008 0.000 1.368 79 I CB -0.328 37.672 38.000 0.000 0.000 1.058 79 I HN 0.175 nan 8.210 nan 0.000 0.410 80 K N 0.801 121.224 120.400 0.037 0.000 2.442 80 K HA -0.162 4.158 4.320 -0.000 0.000 0.199 80 K C 1.202 177.839 176.600 0.060 0.000 1.044 80 K CA 0.952 57.277 56.287 0.064 0.000 0.941 80 K CB -0.161 32.371 32.500 0.053 0.000 0.759 80 K HN 0.438 nan 8.250 nan 0.000 0.472 81 D N 1.021 121.443 120.400 0.036 0.000 2.165 81 D HA -0.084 4.556 4.640 -0.000 0.000 0.213 81 D C 1.559 177.875 176.300 0.027 0.000 0.983 81 D CA 0.999 55.012 54.000 0.023 0.000 0.881 81 D CB -0.078 40.727 40.800 0.010 0.000 1.028 81 D HN 0.223 nan 8.370 nan 0.000 0.457 82 E N 0.927 121.142 120.200 0.026 0.000 2.347 82 E HA -0.013 4.337 4.350 -0.000 0.000 0.196 82 E C 1.881 178.516 176.600 0.059 0.000 1.008 82 E CA 0.346 56.762 56.400 0.028 0.000 0.852 82 E CB 0.097 29.806 29.700 0.015 0.000 0.783 82 E HN 0.139 nan 8.360 nan 0.000 0.505 83 A N 0.603 123.477 122.820 0.091 0.000 1.968 83 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 83 A C 2.042 179.820 177.584 0.323 0.000 1.169 83 A CA 1.275 53.418 52.037 0.177 0.000 0.638 83 A CB -0.482 18.615 19.000 0.162 0.000 0.812 83 A HN 0.364 nan 8.150 nan 0.000 0.446 84 G N -3.221 105.678 108.800 0.166 0.000 2.157 84 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 84 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 84 G C 0.010 174.760 174.900 -0.251 0.000 0.979 84 G CA 0.469 45.546 45.100 -0.038 0.000 0.650 84 G HN 0.435 nan 8.290 nan 0.000 0.529 85 F N -0.793 119.156 119.950 -0.002 0.000 2.639 85 F HA 0.739 5.266 4.527 -0.000 0.000 0.339 85 F C 1.198 176.998 175.800 0.001 0.000 1.071 85 F CA -0.830 57.171 58.000 0.002 0.000 0.994 85 F CB 1.130 40.134 39.000 0.006 0.000 1.341 85 F HN -0.039 nan 8.300 nan 0.000 0.498 86 E N -0.677 119.643 120.200 0.200 0.000 2.182 86 E HA 0.172 4.522 4.350 -0.000 0.000 0.195 86 E C -0.275 176.382 176.600 0.096 0.000 0.933 86 E CA 0.430 56.895 56.400 0.107 0.000 0.940 86 E CB 0.159 29.897 29.700 0.064 0.000 0.945 86 E HN 0.451 nan 8.360 nan 0.000 0.477 87 T N 0.715 115.329 114.554 0.100 0.000 2.907 87 T HA 0.526 4.876 4.350 -0.000 0.000 0.284 87 T C 0.391 175.125 174.700 0.056 0.000 1.004 87 T CA -0.348 61.791 62.100 0.066 0.000 1.063 87 T CB 1.512 70.411 68.868 0.053 0.000 0.992 87 T HN 0.234 nan 8.240 nan 0.000 0.483 88 G N 1.417 110.235 108.800 0.029 0.000 2.486 88 G HA2 0.446 4.406 3.960 -0.000 0.000 0.272 88 G HA3 0.446 4.406 3.960 -0.000 0.000 0.272 88 G C -0.022 174.880 174.900 0.004 0.000 1.426 88 G CA -0.592 44.512 45.100 0.006 0.000 1.058 88 G HN 0.825 nan 8.290 nan 0.000 0.531 89 S N -1.748 113.951 115.700 -0.002 0.000 2.565 89 S HA 0.510 4.980 4.470 -0.000 0.000 0.290 89 S C 1.415 176.017 174.600 0.003 0.000 1.150 89 S CA 0.074 58.274 58.200 -0.000 0.000 1.058 89 S CB 1.518 64.718 63.200 -0.001 0.000 1.032 89 S HN 1.025 nan 8.310 nan 0.000 0.510 90 G N 0.511 109.312 108.800 0.001 0.000 2.485 90 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.221 90 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.221 90 G C 0.182 175.081 174.900 -0.002 0.000 1.115 90 G CA 0.547 45.648 45.100 0.000 0.000 0.751 90 G HN 0.803 nan 8.290 nan 0.000 0.567 91 E N 0.677 120.874 120.200 -0.005 0.000 2.283 91 E HA 0.224 4.574 4.350 -0.000 0.000 0.258 91 E C -2.777 173.824 176.600 0.001 0.000 0.893 91 E CA -2.159 54.236 56.400 -0.007 0.000 0.798 91 E CB 2.842 32.531 29.700 -0.020 0.000 1.242 91 E HN 0.064 nan 8.360 nan 0.000 0.414 92 P HA -0.141 nan 4.420 nan 0.000 0.268 92 P C 0.382 177.719 177.300 0.062 0.000 1.205 92 P CA 0.593 63.719 63.100 0.042 0.000 0.771 92 P CB 1.575 33.294 31.700 0.033 0.000 0.858 93 Q N 0.985 120.879 119.800 0.156 0.000 2.454 93 Q HA -0.322 4.018 4.340 -0.000 0.000 0.167 93 Q C 1.036 177.003 176.000 -0.054 0.000 2.377 93 Q CA 2.373 58.330 55.803 0.257 0.000 0.877 93 Q CB -1.489 27.348 28.738 0.164 0.000 0.837 93 Q HN 0.616 nan 8.270 nan 0.000 0.783 94 E N 0.143 120.292 120.200 -0.085 0.000 2.208 94 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 94 E C -0.327 176.133 176.600 -0.234 0.000 0.988 94 E CA 0.970 57.266 56.400 -0.174 0.000 0.828 94 E CB 0.216 29.862 29.700 -0.090 0.000 0.763 94 E HN 0.336 nan 8.360 nan 0.000 0.478 95 D N 0.308 120.629 120.400 -0.133 0.000 2.389 95 D HA 0.155 4.795 4.640 -0.000 0.000 0.256 95 D C -0.958 175.382 176.300 0.066 0.000 1.239 95 D CA -0.253 53.694 54.000 -0.088 0.000 0.925 95 D CB 0.513 41.289 40.800 -0.040 0.000 1.145 95 D HN 0.013 nan 8.370 nan 0.000 0.542 96 F N 1.596 121.501 119.950 -0.075 0.000 2.494 96 F HA 0.003 4.530 4.527 -0.000 0.000 0.369 96 F C 1.777 177.472 175.800 -0.174 0.000 1.098 96 F CA -0.691 57.245 58.000 -0.106 0.000 1.154 96 F CB 1.083 40.033 39.000 -0.084 0.000 1.103 96 F HN 0.114 nan 8.300 nan 0.000 0.549 97 V N 3.465 123.341 119.914 -0.065 0.000 2.300 97 V HA 0.036 4.156 4.120 -0.000 0.000 0.241 97 V C 1.023 176.675 176.094 -0.737 0.000 1.034 97 V CA 1.328 63.411 62.300 -0.362 0.000 1.021 97 V CB -0.284 31.341 31.823 -0.331 0.000 0.662 97 V HN 0.781 nan 8.190 nan 0.000 0.458 98 A N -1.309 121.191 122.820 -0.533 0.000 2.504 98 A HA 0.678 4.998 4.320 -0.000 0.000 0.285 98 A C -1.487 175.963 177.584 -0.224 0.000 1.261 98 A CA -0.597 51.175 52.037 -0.441 0.000 0.741 98 A CB 1.439 20.235 19.000 -0.341 0.000 1.327 98 A HN 0.239 nan 8.150 nan 0.000 0.441 99 D N -0.761 119.572 120.400 -0.111 0.000 2.497 99 D HA 0.745 5.385 4.640 -0.000 0.000 0.243 99 D C -1.370 174.892 176.300 -0.063 0.000 1.039 99 D CA -0.038 53.893 54.000 -0.114 0.000 1.052 99 D CB 1.934 42.688 40.800 -0.077 0.000 1.344 99 D HN 0.378 nan 8.370 nan 0.000 0.553 100 L N 1.064 122.245 121.223 -0.071 0.000 2.614 100 L HA 0.148 4.488 4.340 -0.000 0.000 0.264 100 L C -0.075 176.771 176.870 -0.041 0.000 0.940 100 L CA -0.730 54.084 54.840 -0.044 0.000 0.903 100 L CB 2.055 44.086 42.059 -0.048 0.000 1.306 100 L HN 0.378 nan 8.230 nan 0.000 0.410 101 S N 1.175 116.860 115.700 -0.024 0.000 2.585 101 S HA 0.268 4.738 4.470 -0.000 0.000 0.273 101 S C 1.189 175.777 174.600 -0.020 0.000 1.339 101 S CA -0.797 57.391 58.200 -0.020 0.000 1.028 101 S CB 1.746 64.939 63.200 -0.011 0.000 0.906 101 S HN 0.336 nan 8.310 nan 0.000 0.528 102 V N 1.812 121.715 119.914 -0.018 0.000 2.469 102 V HA -0.191 3.929 4.120 -0.000 0.000 0.251 102 V C 2.236 178.325 176.094 -0.009 0.000 1.064 102 V CA 2.187 64.478 62.300 -0.015 0.000 1.066 102 V CB -1.001 30.816 31.823 -0.010 0.000 0.667 102 V HN 0.874 nan 8.190 nan 0.000 0.461 103 D N -0.105 120.291 120.400 -0.007 0.000 2.092 103 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 103 D C 2.287 178.584 176.300 -0.005 0.000 0.994 103 D CA 1.622 55.620 54.000 -0.003 0.000 0.828 103 D CB -0.191 40.608 40.800 -0.001 0.000 0.963 103 D HN 0.559 nan 8.370 nan 0.000 0.450 104 Q N 0.408 120.203 119.800 -0.008 0.000 2.112 104 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 104 Q C 2.476 178.468 176.000 -0.015 0.000 0.987 104 Q CA 1.019 56.816 55.803 -0.009 0.000 0.858 104 Q CB -0.065 28.668 28.738 -0.008 0.000 0.905 104 Q HN 0.158 nan 8.270 nan 0.000 0.420 105 V N 1.212 121.116 119.914 -0.017 0.000 2.626 105 V HA -0.231 3.889 4.120 -0.000 0.000 0.252 105 V C 1.869 177.951 176.094 -0.020 0.000 1.067 105 V CA 1.634 63.922 62.300 -0.021 0.000 1.081 105 V CB -0.432 31.378 31.823 -0.021 0.000 0.686 105 V HN 0.300 nan 8.190 nan 0.000 0.468 106 K N -0.239 120.155 120.400 -0.011 0.000 2.211 106 K HA -0.143 4.177 4.320 -0.000 0.000 0.203 106 K C 2.224 178.817 176.600 -0.012 0.000 1.050 106 K CA 1.118 57.403 56.287 -0.002 0.000 0.945 106 K CB -0.107 32.399 32.500 0.009 0.000 0.732 106 K HN 0.574 nan 8.250 nan 0.000 0.451 107 Q N 0.539 120.327 119.800 -0.020 0.000 2.062 107 Q HA -0.005 4.335 4.340 -0.000 0.000 0.196 107 Q C 2.173 178.134 176.000 -0.065 0.000 0.967 107 Q CA 0.919 56.703 55.803 -0.030 0.000 0.832 107 Q CB -0.026 28.701 28.738 -0.018 0.000 0.899 107 Q HN 0.288 nan 8.270 nan 0.000 0.442 108 I N 1.109 121.644 120.570 -0.057 0.000 2.264 108 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 108 I C 2.241 178.289 176.117 -0.115 0.000 1.111 108 I CA 1.014 62.271 61.300 -0.070 0.000 1.382 108 I CB -0.387 37.585 38.000 -0.047 0.000 1.060 108 I HN 0.132 nan 8.210 nan 0.000 0.418 109 A N 0.067 122.821 122.820 -0.110 0.000 2.209 109 A HA -0.122 4.198 4.320 -0.000 0.000 0.212 109 A C 2.031 179.392 177.584 -0.371 0.000 1.158 109 A CA 1.115 53.067 52.037 -0.142 0.000 0.742 109 A CB -0.437 18.532 19.000 -0.052 0.000 0.790 109 A HN 0.486 nan 8.150 nan 0.000 0.472 110 E N -0.973 118.985 120.200 -0.404 0.000 2.415 110 E HA -0.030 4.320 4.350 -0.000 0.000 0.197 110 E C 1.705 177.938 176.600 -0.612 0.000 1.007 110 E CA 0.221 56.170 56.400 -0.752 0.000 0.890 110 E CB 0.070 29.700 29.700 -0.117 0.000 0.891 110 E HN 0.720 nan 8.360 nan 0.000 0.496 111 Q N 0.456 120.067 119.800 -0.316 0.000 2.331 111 Q HA 0.055 4.395 4.340 -0.000 0.000 0.203 111 Q C 1.000 176.907 176.000 -0.154 0.000 0.944 111 Q CA 0.656 56.359 55.803 -0.167 0.000 0.892 111 Q CB 0.336 29.017 28.738 -0.095 0.000 0.983 111 Q HN -0.041 nan 8.270 nan 0.000 0.482 112 K N -0.168 120.106 120.400 -0.211 0.000 2.593 112 K HA 0.120 4.440 4.320 -0.000 0.000 0.208 112 K C 0.437 176.990 176.600 -0.079 0.000 1.051 112 K CA -0.188 56.030 56.287 -0.114 0.000 1.111 112 K CB 0.482 32.934 32.500 -0.080 0.000 0.849 112 K HN 0.175 nan 8.250 nan 0.000 0.479 113 H N 1.113 120.174 119.070 -0.015 0.000 2.390 113 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 113 H C -0.722 174.586 175.328 -0.032 0.000 1.106 113 H CA 1.290 57.325 56.048 -0.022 0.000 1.297 113 H CB -0.808 28.943 29.762 -0.019 0.000 1.375 113 H HN 0.364 nan 8.280 nan 0.000 0.509 114 P HA -0.017 nan 4.420 nan 0.000 0.220 114 P C 0.817 178.120 177.300 0.005 0.000 1.154 114 P CA 0.877 63.995 63.100 0.030 0.000 0.830 114 P CB 0.284 31.998 31.700 0.023 0.000 0.803 115 D N 0.262 120.663 120.400 0.001 0.000 2.392 115 D HA 0.039 4.679 4.640 -0.000 0.000 0.228 115 D C 0.808 177.103 176.300 -0.008 0.000 1.003 115 D CA 0.750 54.745 54.000 -0.008 0.000 0.917 115 D CB 0.192 40.984 40.800 -0.012 0.000 0.890 115 D HN 0.305 nan 8.370 nan 0.000 0.532 116 L N 0.200 121.419 121.223 -0.005 0.000 2.354 116 L HA 0.323 4.663 4.340 -0.000 0.000 0.269 116 L C 1.358 178.213 176.870 -0.024 0.000 1.005 116 L CA -0.745 54.092 54.840 -0.005 0.000 0.819 116 L CB 2.439 44.502 42.059 0.007 0.000 1.311 116 L HN -0.297 nan 8.230 nan 0.000 0.423 117 L N 0.386 121.594 121.223 -0.024 0.000 2.240 117 L HA -0.004 4.336 4.340 -0.000 0.000 0.211 117 L C 1.284 178.103 176.870 -0.084 0.000 1.106 117 L CA 0.164 54.968 54.840 -0.059 0.000 0.793 117 L CB -0.254 41.799 42.059 -0.010 0.000 0.927 117 L HN 0.766 nan 8.230 nan 0.000 0.446 118 S N -0.855 114.851 115.700 0.011 0.000 2.561 118 S HA -0.093 4.377 4.470 -0.000 0.000 0.294 118 S C 0.551 175.180 174.600 0.049 0.000 1.294 118 S CA -0.141 58.116 58.200 0.095 0.000 1.055 118 S CB 0.215 63.469 63.200 0.090 0.000 0.819 118 S HN 0.108 nan 8.310 nan 0.000 0.503 119 Y N 1.054 121.364 120.300 0.016 0.000 2.201 119 Y HA 0.143 4.693 4.550 -0.000 0.000 0.292 119 Y C 1.371 177.277 175.900 0.010 0.000 1.119 119 Y CA 0.444 58.549 58.100 0.009 0.000 1.127 119 Y CB -0.333 38.129 38.460 0.003 0.000 1.019 119 Y HN 0.585 nan 8.280 nan 0.000 0.514 120 D N 0.153 120.671 120.400 0.197 0.000 2.354 120 D HA 0.135 4.775 4.640 -0.000 0.000 0.247 120 D C 1.289 177.646 176.300 0.095 0.000 1.138 120 D CA -0.128 53.938 54.000 0.109 0.000 0.958 120 D CB 1.468 42.315 40.800 0.079 0.000 1.144 120 D HN 0.060 nan 8.370 nan 0.000 0.458 121 L N 0.342 121.614 121.223 0.082 0.000 2.217 121 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 121 L C 2.330 179.241 176.870 0.069 0.000 1.107 121 L CA 0.764 55.662 54.840 0.098 0.000 0.783 121 L CB -0.513 41.608 42.059 0.102 0.000 0.919 121 L HN 0.365 nan 8.230 nan 0.000 0.442 122 T N -0.104 114.483 114.554 0.055 0.000 2.622 122 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 122 T C 1.730 176.454 174.700 0.040 0.000 1.047 122 T CA 1.648 63.771 62.100 0.040 0.000 1.159 122 T CB -0.293 68.595 68.868 0.032 0.000 0.863 122 T HN 0.347 nan 8.240 nan 0.000 0.422 123 N N 1.615 120.346 118.700 0.052 0.000 2.166 123 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 123 N C 2.208 177.746 175.510 0.047 0.000 1.019 123 N CA 1.283 54.365 53.050 0.053 0.000 0.856 123 N CB -0.515 38.018 38.487 0.077 0.000 0.993 123 N HN 0.428 nan 8.380 nan 0.000 0.426 124 A N 1.217 124.071 122.820 0.055 0.000 1.940 124 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 124 A C 2.405 180.000 177.584 0.019 0.000 1.176 124 A CA 1.963 54.026 52.037 0.042 0.000 0.631 124 A CB -0.634 18.405 19.000 0.065 0.000 0.814 124 A HN 0.357 nan 8.150 nan 0.000 0.446 125 A N -0.173 122.659 122.820 0.020 0.000 1.897 125 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 125 A C 2.050 179.636 177.584 0.003 0.000 1.181 125 A CA 1.590 53.630 52.037 0.006 0.000 0.620 125 A CB -0.401 18.603 19.000 0.008 0.000 0.821 125 A HN 0.547 nan 8.150 nan 0.000 0.443 126 K N 0.119 120.526 120.400 0.011 0.000 2.074 126 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 126 K C 1.905 178.509 176.600 0.006 0.000 1.048 126 K CA 1.854 58.146 56.287 0.009 0.000 0.926 126 K CB -0.232 32.277 32.500 0.015 0.000 0.713 126 K HN 0.666 nan 8.250 nan 0.000 0.444 127 E N 0.466 120.672 120.200 0.008 0.000 2.015 127 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 127 E C 2.163 178.762 176.600 -0.003 0.000 0.991 127 E CA 1.401 57.804 56.400 0.005 0.000 0.802 127 E CB -0.172 29.533 29.700 0.007 0.000 0.759 127 E HN 0.015 nan 8.360 nan 0.000 0.447 128 V N 1.451 121.360 119.914 -0.008 0.000 2.282 128 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 128 V C 2.072 178.157 176.094 -0.016 0.000 1.057 128 V CA 1.424 63.714 62.300 -0.016 0.000 1.032 128 V CB -0.420 31.390 31.823 -0.023 0.000 0.645 128 V HN 0.126 nan 8.190 nan 0.000 0.447 129 V N 1.051 120.957 119.914 -0.015 0.000 3.515 129 V HA 0.116 4.236 4.120 -0.000 0.000 0.298 129 V C 1.865 177.951 176.094 -0.014 0.000 1.206 129 V CA 1.306 63.595 62.300 -0.019 0.000 1.253 129 V CB -0.879 30.933 31.823 -0.018 0.000 1.035 129 V HN 0.568 nan 8.190 nan 0.000 0.428 130 G N -0.493 108.301 108.800 -0.009 0.000 2.784 130 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.208 130 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.208 130 G C 1.364 176.262 174.900 -0.004 0.000 1.120 130 G CA 0.776 45.873 45.100 -0.004 0.000 0.774 130 G HN 0.466 nan 8.290 nan 0.000 0.528 131 T N 0.212 114.761 114.554 -0.008 0.000 3.039 131 T HA -0.009 4.341 4.350 -0.000 0.000 0.250 131 T C 2.421 177.114 174.700 -0.012 0.000 1.052 131 T CA 0.662 62.758 62.100 -0.007 0.000 1.125 131 T CB -0.184 68.679 68.868 -0.008 0.000 0.908 131 T HN 0.289 nan 8.240 nan 0.000 0.473 132 C N 2.185 121.471 119.300 -0.023 0.000 2.550 132 C HA -0.132 4.328 4.460 -0.000 0.000 0.287 132 C C 2.931 177.897 174.990 -0.039 0.000 1.210 132 C CA 1.335 60.329 59.018 -0.040 0.000 1.776 132 C CB -1.492 26.213 27.740 -0.057 0.000 2.032 132 C HN 0.505 nan 8.230 nan 0.000 0.439 133 T N 1.412 115.943 114.554 -0.039 0.000 2.896 133 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 133 T C 1.331 176.054 174.700 0.037 0.000 1.104 133 T CA 1.711 63.804 62.100 -0.011 0.000 1.115 133 T CB -0.510 68.359 68.868 0.002 0.000 0.843 133 T HN 0.768 nan 8.240 nan 0.000 0.523 134 S N 0.085 115.797 115.700 0.019 0.000 2.602 134 S HA 0.448 4.918 4.470 -0.000 0.000 0.246 134 S C 0.920 175.533 174.600 0.021 0.000 1.009 134 S CA -0.377 57.838 58.200 0.025 0.000 1.052 134 S CB -0.298 62.911 63.200 0.014 0.000 0.778 134 S HN 0.459 nan 8.310 nan 0.000 0.455 135 L N -1.050 120.188 121.223 0.025 0.000 3.857 135 L HA 0.401 4.741 4.340 -0.000 0.000 0.369 135 L C 1.252 178.139 176.870 0.027 0.000 1.105 135 L CA 0.161 55.010 54.840 0.014 0.000 1.360 135 L CB 0.262 42.318 42.059 -0.006 0.000 1.813 135 L HN 0.487 nan 8.230 nan 0.000 0.630 136 G N 1.181 110.019 108.800 0.064 0.000 2.143 136 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.175 136 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.175 136 G C -0.013 174.842 174.900 -0.076 0.000 1.004 136 G CA -0.103 45.093 45.100 0.159 0.000 0.671 136 G HN 0.013 nan 8.290 nan 0.000 0.512 137 V N 2.887 122.718 119.914 -0.138 0.000 2.162 137 V HA 0.334 4.454 4.120 -0.000 0.000 0.255 137 V C 1.241 177.156 176.094 -0.299 0.000 1.304 137 V CA 0.345 62.525 62.300 -0.198 0.000 1.198 137 V CB -0.087 31.668 31.823 -0.114 0.000 1.333 137 V HN 0.384 nan 8.190 nan 0.000 0.493 138 T N 4.700 118.938 114.554 -0.527 0.000 2.795 138 T HA 0.464 4.814 4.350 -0.000 0.000 0.314 138 T C 0.128 174.648 174.700 -0.301 0.000 1.069 138 T CA 0.303 62.042 62.100 -0.602 0.000 1.071 138 T CB 0.921 69.237 68.868 -0.921 0.000 0.988 138 T HN 0.334 nan 8.240 nan 0.000 0.543 139 I N 0.572 121.005 120.570 -0.227 0.000 2.846 139 I HA 0.535 4.705 4.170 -0.000 0.000 0.307 139 I C -0.035 176.025 176.117 -0.096 0.000 1.053 139 I CA -0.912 60.311 61.300 -0.128 0.000 1.050 139 I CB 2.357 40.302 38.000 -0.092 0.000 1.239 139 I HN 0.665 nan 8.210 nan 0.000 0.439 140 E N 0.000 120.163 120.200 -0.061 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 140 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440