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 3ccq_1_I DATA FIRST_RESID 66 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 66 G HA2 0.000 nan 3.960 nan 0.000 0.000 66 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 66 G C 0.000 174.898 174.900 -0.003 0.000 0.000 66 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 67 V N 4.674 124.584 119.914 -0.006 0.000 2.585 67 V HA 0.342 4.462 4.120 -0.000 0.000 0.296 67 V C -1.063 175.026 176.094 -0.008 0.000 1.035 67 V CA -0.798 61.496 62.300 -0.011 0.000 1.084 67 V CB 0.601 32.411 31.823 -0.020 0.000 0.953 67 V HN 0.553 nan 8.190 nan 0.000 0.483 68 P HA 0.209 nan 4.420 nan 0.000 0.271 68 P C -2.459 174.839 177.300 -0.003 0.000 1.244 68 P CA -0.999 62.099 63.100 -0.003 0.000 0.793 68 P CB -0.343 31.356 31.700 -0.003 0.000 0.984 69 P HA -0.013 nan 4.420 nan 0.000 0.271 69 P C 0.820 178.121 177.300 0.002 0.000 1.238 69 P CA 0.079 63.181 63.100 0.002 0.000 0.794 69 P CB 0.166 31.869 31.700 0.005 0.000 0.959 70 T N 0.865 115.421 114.554 0.004 0.000 2.668 70 T HA -0.120 4.230 4.350 -0.000 0.000 0.262 70 T C 1.950 176.655 174.700 0.009 0.000 1.045 70 T CA 1.991 64.094 62.100 0.004 0.000 1.152 70 T CB -0.960 67.912 68.868 0.006 0.000 0.864 70 T HN 0.530 nan 8.240 nan 0.000 0.419 71 A N 1.560 124.388 122.820 0.012 0.000 1.997 71 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 71 A C 2.171 179.767 177.584 0.019 0.000 1.172 71 A CA 1.988 54.035 52.037 0.017 0.000 0.645 71 A CB -0.613 18.397 19.000 0.017 0.000 0.813 71 A HN 0.630 nan 8.150 nan 0.000 0.454 72 E N -0.446 119.763 120.200 0.015 0.000 2.051 72 E HA -0.036 4.314 4.350 -0.000 0.000 0.189 72 E C 1.853 178.461 176.600 0.014 0.000 0.979 72 E CA 0.829 57.237 56.400 0.015 0.000 0.803 72 E CB -0.256 29.450 29.700 0.010 0.000 0.761 72 E HN 0.623 nan 8.360 nan 0.000 0.451 73 L N 1.018 122.246 121.223 0.009 0.000 2.349 73 L HA -0.175 4.165 4.340 -0.000 0.000 0.220 73 L C 2.209 179.087 176.870 0.013 0.000 1.130 73 L CA 0.699 55.543 54.840 0.006 0.000 0.791 73 L CB -0.338 41.719 42.059 -0.002 0.000 0.918 73 L HN 0.204 nan 8.230 nan 0.000 0.444 74 I N -0.367 120.216 120.570 0.021 0.000 2.235 74 I HA -0.224 3.946 4.170 -0.000 0.000 0.241 74 I C 2.298 178.445 176.117 0.049 0.000 1.085 74 I CA 1.045 62.364 61.300 0.031 0.000 1.378 74 I CB -0.226 37.793 38.000 0.032 0.000 1.076 74 I HN 0.116 nan 8.210 nan 0.000 0.415 75 K N 0.865 121.296 120.400 0.052 0.000 2.281 75 K HA -0.180 4.140 4.320 -0.000 0.000 0.203 75 K C 1.431 178.059 176.600 0.047 0.000 1.046 75 K CA 1.266 57.595 56.287 0.069 0.000 0.938 75 K CB -0.174 32.361 32.500 0.059 0.000 0.737 75 K HN 0.379 nan 8.250 nan 0.000 0.458 76 D N 1.126 121.543 120.400 0.027 0.000 2.106 76 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 76 D C 0.908 177.213 176.300 0.008 0.000 0.977 76 D CA 1.097 55.103 54.000 0.010 0.000 0.844 76 D CB -0.030 40.773 40.800 0.005 0.000 1.002 76 D HN 0.265 nan 8.370 nan 0.000 0.461 77 E N 0.110 120.319 120.200 0.016 0.000 2.320 77 E HA 0.249 4.599 4.350 -0.000 0.000 0.189 77 E C 0.697 177.319 176.600 0.036 0.000 1.100 77 E CA -0.260 56.149 56.400 0.015 0.000 1.009 77 E CB 0.493 30.200 29.700 0.011 0.000 1.145 77 E HN 0.154 nan 8.360 nan 0.000 0.454 78 A N -0.488 122.367 122.820 0.058 0.000 1.977 78 A HA 0.447 4.767 4.320 -0.000 0.000 0.197 78 A C 1.708 179.342 177.584 0.083 0.000 1.554 78 A CA 0.528 52.649 52.037 0.141 0.000 1.037 78 A CB 0.306 19.436 19.000 0.216 0.000 1.083 78 A HN 0.300 nan 8.150 nan 0.000 0.471 79 G N -1.707 107.070 108.800 -0.039 0.000 2.175 79 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 79 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 79 G C -0.069 174.558 174.900 -0.454 0.000 0.982 79 G CA 0.353 45.291 45.100 -0.269 0.000 0.641 79 G HN 0.482 nan 8.290 nan 0.000 0.527 80 F N -0.103 119.850 119.950 0.005 0.000 2.522 80 F HA 0.728 5.255 4.527 -0.000 0.000 0.324 80 F C 1.028 176.833 175.800 0.008 0.000 1.077 80 F CA -0.957 57.048 58.000 0.008 0.000 0.944 80 F CB 1.806 40.813 39.000 0.013 0.000 1.175 80 F HN -0.046 nan 8.300 nan 0.000 0.468 81 E N -0.056 120.256 120.200 0.187 0.000 2.101 81 E HA 0.122 4.472 4.350 -0.000 0.000 0.194 81 E C 0.070 176.728 176.600 0.098 0.000 0.950 81 E CA 0.484 56.948 56.400 0.107 0.000 0.917 81 E CB -0.322 29.417 29.700 0.065 0.000 0.963 81 E HN 0.451 nan 8.360 nan 0.000 0.476 82 T N 1.418 116.027 114.554 0.091 0.000 2.901 82 T HA 0.343 4.693 4.350 -0.000 0.000 0.301 82 T C 0.863 175.596 174.700 0.054 0.000 1.012 82 T CA 0.123 62.260 62.100 0.062 0.000 1.135 82 T CB 1.182 70.081 68.868 0.051 0.000 0.936 82 T HN 0.297 nan 8.240 nan 0.000 0.539 83 G N 2.250 111.069 108.800 0.032 0.000 2.781 83 G HA2 0.389 4.349 3.960 -0.000 0.000 0.157 83 G HA3 0.389 4.349 3.960 -0.000 0.000 0.157 83 G C 0.123 175.022 174.900 -0.002 0.000 1.823 83 G CA 0.387 45.496 45.100 0.014 0.000 0.932 83 G HN 0.988 nan 8.290 nan 0.000 0.398 84 S N -3.325 112.372 115.700 -0.006 0.000 2.588 84 S HA 0.535 5.005 4.470 -0.000 0.000 0.269 84 S C 0.749 175.339 174.600 -0.017 0.000 1.157 84 S CA 0.283 58.472 58.200 -0.017 0.000 0.824 84 S CB 1.296 64.477 63.200 -0.032 0.000 1.126 84 S HN 1.031 nan 8.310 nan 0.000 0.464 85 G N -0.389 108.398 108.800 -0.021 0.000 2.534 85 G HA2 0.278 4.238 3.960 -0.000 0.000 0.217 85 G HA3 0.278 4.238 3.960 -0.000 0.000 0.217 85 G C 0.005 174.888 174.900 -0.029 0.000 1.128 85 G CA 0.204 45.291 45.100 -0.021 0.000 0.784 85 G HN 0.745 nan 8.290 nan 0.000 0.542 86 E N 0.506 120.681 120.200 -0.042 0.000 2.334 86 E HA 0.203 4.553 4.350 -0.000 0.000 0.280 86 E C -2.855 173.699 176.600 -0.077 0.000 0.899 86 E CA -1.774 54.591 56.400 -0.057 0.000 0.813 86 E CB 3.011 32.670 29.700 -0.069 0.000 1.318 86 E HN 0.044 nan 8.360 nan 0.000 0.399 87 P HA -0.058 nan 4.420 nan 0.000 0.275 87 P C 0.277 177.504 177.300 -0.123 0.000 1.228 87 P CA 0.350 63.416 63.100 -0.057 0.000 0.786 87 P CB 1.840 33.529 31.700 -0.018 0.000 0.927 88 Q N 0.619 120.318 119.800 -0.169 0.000 2.454 88 Q HA -0.305 4.035 4.340 -0.000 0.000 0.167 88 Q C 1.090 176.597 176.000 -0.823 0.000 2.377 88 Q CA 2.314 57.855 55.803 -0.438 0.000 0.877 88 Q CB -1.541 27.107 28.738 -0.151 0.000 0.837 88 Q HN 0.612 nan 8.270 nan 0.000 0.783 89 E N -0.123 119.815 120.200 -0.436 0.000 2.285 89 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 89 E C -0.320 176.072 176.600 -0.346 0.000 0.997 89 E CA 0.842 57.029 56.400 -0.354 0.000 0.845 89 E CB 0.295 29.880 29.700 -0.192 0.000 0.782 89 E HN 0.278 nan 8.360 nan 0.000 0.491 90 D N 0.252 120.463 120.400 -0.315 0.000 2.412 90 D HA 0.153 4.793 4.640 -0.000 0.000 0.276 90 D C -1.025 175.201 176.300 -0.124 0.000 1.196 90 D CA -0.249 53.639 54.000 -0.187 0.000 0.905 90 D CB 0.078 40.816 40.800 -0.104 0.000 1.081 90 D HN -0.006 nan 8.370 nan 0.000 0.502 91 F N 1.143 121.049 119.950 -0.074 0.000 2.541 91 F HA -0.020 4.507 4.527 -0.000 0.000 0.378 91 F C 1.670 177.371 175.800 -0.166 0.000 1.068 91 F CA -0.420 57.520 58.000 -0.100 0.000 1.199 91 F CB 0.874 39.826 39.000 -0.080 0.000 1.091 91 F HN 0.042 nan 8.300 nan 0.000 0.555 92 V N 3.278 123.187 119.914 -0.009 0.000 2.804 92 V HA 0.194 4.314 4.120 -0.000 0.000 0.218 92 V C 1.150 176.877 176.094 -0.613 0.000 1.159 92 V CA 0.458 62.570 62.300 -0.313 0.000 1.223 92 V CB -0.794 30.866 31.823 -0.271 0.000 0.917 92 V HN 0.767 nan 8.190 nan 0.000 0.510 93 A N -0.109 122.406 122.820 -0.509 0.000 2.251 93 A HA 0.466 4.786 4.320 -0.000 0.000 0.278 93 A C -0.697 176.804 177.584 -0.138 0.000 1.206 93 A CA 0.205 52.032 52.037 -0.350 0.000 0.822 93 A CB -0.042 18.957 19.000 -0.002 0.000 1.187 93 A HN 0.675 nan 8.150 nan 0.000 0.504 94 D N -2.123 118.277 120.400 0.000 0.000 2.736 94 D HA 0.603 5.243 4.640 -0.000 0.000 0.223 94 D C -0.898 175.404 176.300 0.003 0.000 1.231 94 D CA -0.330 53.651 54.000 -0.032 0.000 0.818 94 D CB 1.534 42.321 40.800 -0.022 0.000 1.587 94 D HN 0.429 nan 8.370 nan 0.000 0.463 95 L N 0.460 121.665 121.223 -0.031 0.000 2.171 95 L HA 0.792 5.132 4.340 -0.000 0.000 0.253 95 L C -0.196 176.659 176.870 -0.025 0.000 1.054 95 L CA -0.611 54.219 54.840 -0.016 0.000 0.927 95 L CB 1.803 43.851 42.059 -0.018 0.000 1.513 95 L HN 0.622 nan 8.230 nan 0.000 0.471 96 S N -1.857 113.832 115.700 -0.018 0.000 2.840 96 S HA 0.406 4.876 4.470 -0.000 0.000 0.307 96 S C 0.377 174.968 174.600 -0.015 0.000 1.180 96 S CA -0.509 57.680 58.200 -0.018 0.000 0.846 96 S CB 1.141 64.334 63.200 -0.011 0.000 1.233 96 S HN 0.179 nan 8.310 nan 0.000 0.548 97 V N 1.549 121.456 119.914 -0.013 0.000 2.283 97 V HA -0.071 4.049 4.120 -0.000 0.000 0.243 97 V C 1.947 178.038 176.094 -0.005 0.000 1.039 97 V CA 2.115 64.410 62.300 -0.009 0.000 1.016 97 V CB -0.884 30.935 31.823 -0.007 0.000 0.650 97 V HN 0.854 nan 8.190 nan 0.000 0.449 98 D N -0.225 120.173 120.400 -0.004 0.000 2.269 98 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 98 D C 1.811 178.109 176.300 -0.003 0.000 0.963 98 D CA 0.656 54.654 54.000 -0.003 0.000 0.864 98 D CB -0.103 40.696 40.800 -0.002 0.000 0.936 98 D HN 0.516 nan 8.370 nan 0.000 0.505 99 Q N 0.431 120.229 119.800 -0.004 0.000 2.307 99 Q HA 0.065 4.405 4.340 -0.000 0.000 0.216 99 Q C 0.926 176.924 176.000 -0.004 0.000 0.931 99 Q CA -0.063 55.738 55.803 -0.003 0.000 0.953 99 Q CB 0.612 29.350 28.738 -0.001 0.000 1.006 99 Q HN 0.099 nan 8.270 nan 0.000 0.472 100 V N -1.779 118.132 119.914 -0.005 0.000 3.221 100 V HA -0.044 4.076 4.120 -0.000 0.000 0.254 100 V C 1.402 177.493 176.094 -0.005 0.000 1.586 100 V CA 0.122 62.418 62.300 -0.005 0.000 1.074 100 V CB 0.406 32.227 31.823 -0.004 0.000 0.912 100 V HN 0.131 nan 8.190 nan 0.000 0.426 101 K N 0.533 120.931 120.400 -0.003 0.000 2.148 101 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 101 K C 2.058 178.655 176.600 -0.006 0.000 1.050 101 K CA 1.403 57.690 56.287 0.000 0.000 0.942 101 K CB -0.019 32.483 32.500 0.004 0.000 0.724 101 K HN 0.516 nan 8.250 nan 0.000 0.446 102 Q N 0.547 120.341 119.800 -0.010 0.000 2.079 102 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 102 Q C 2.102 178.083 176.000 -0.032 0.000 0.974 102 Q CA 1.107 56.900 55.803 -0.017 0.000 0.840 102 Q CB -0.035 28.696 28.738 -0.013 0.000 0.898 102 Q HN 0.331 nan 8.270 nan 0.000 0.430 103 I N 0.608 121.161 120.570 -0.028 0.000 2.493 103 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 103 I C 2.272 178.355 176.117 -0.057 0.000 1.160 103 I CA 0.681 61.958 61.300 -0.038 0.000 1.445 103 I CB -0.316 37.670 38.000 -0.022 0.000 1.086 103 I HN 0.132 nan 8.210 nan 0.000 0.433 104 A N 0.697 123.491 122.820 -0.044 0.000 2.014 104 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 104 A C 2.149 179.671 177.584 -0.104 0.000 1.163 104 A CA 1.247 53.258 52.037 -0.043 0.000 0.652 104 A CB -0.377 18.622 19.000 -0.002 0.000 0.808 104 A HN 0.442 nan 8.150 nan 0.000 0.449 105 E N -0.246 119.886 120.200 -0.115 0.000 2.152 105 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 105 E C 2.172 178.502 176.600 -0.450 0.000 0.983 105 E CA 1.026 57.315 56.400 -0.186 0.000 0.818 105 E CB -0.151 29.516 29.700 -0.055 0.000 0.758 105 E HN 0.729 nan 8.360 nan 0.000 0.467 106 Q N 1.302 120.935 119.800 -0.278 0.000 1.917 106 Q HA -0.071 4.269 4.340 -0.000 0.000 0.205 106 Q C 0.553 176.371 176.000 -0.303 0.000 0.988 106 Q CA 0.972 56.631 55.803 -0.240 0.000 0.851 106 Q CB -0.171 28.496 28.738 -0.119 0.000 0.916 106 Q HN 0.047 nan 8.270 nan 0.000 0.424 107 K N 1.759 122.031 120.400 -0.212 0.000 2.079 107 K HA -0.002 4.318 4.320 -0.000 0.000 0.255 107 K C 0.363 176.897 176.600 -0.110 0.000 1.114 107 K CA -0.117 56.094 56.287 -0.127 0.000 1.056 107 K CB 0.218 32.683 32.500 -0.058 0.000 1.176 107 K HN 0.286 nan 8.250 nan 0.000 0.353 108 H N 1.676 120.742 119.070 -0.006 0.000 2.361 108 H HA -0.005 4.551 4.556 -0.000 0.000 0.308 108 H C -0.678 174.637 175.328 -0.021 0.000 1.053 108 H CA 0.505 56.546 56.048 -0.013 0.000 1.377 108 H CB -0.690 29.062 29.762 -0.017 0.000 1.434 108 H HN 0.467 nan 8.280 nan 0.000 0.548 109 P HA -0.021 nan 4.420 nan 0.000 0.224 109 P C 0.465 177.781 177.300 0.027 0.000 1.157 109 P CA 0.997 64.123 63.100 0.043 0.000 0.799 109 P CB 0.353 32.072 31.700 0.031 0.000 0.809 110 D N 0.497 120.912 120.400 0.026 0.000 2.097 110 D HA -0.045 4.595 4.640 -0.000 0.000 0.195 110 D C 0.914 177.228 176.300 0.023 0.000 0.989 110 D CA 0.941 54.951 54.000 0.016 0.000 0.827 110 D CB -0.465 40.339 40.800 0.006 0.000 0.966 110 D HN 0.215 nan 8.370 nan 0.000 0.456 111 L N 1.041 122.284 121.223 0.033 0.000 2.312 111 L HA 0.263 4.603 4.340 -0.000 0.000 0.281 111 L C 1.121 178.019 176.870 0.048 0.000 1.070 111 L CA -0.452 54.414 54.840 0.043 0.000 0.805 111 L CB 1.538 43.628 42.059 0.053 0.000 1.174 111 L HN -0.043 nan 8.230 nan 0.000 0.434 112 L N 1.089 122.347 121.223 0.058 0.000 2.478 112 L HA -0.004 4.336 4.340 -0.000 0.000 0.223 112 L C 1.345 178.302 176.870 0.144 0.000 1.140 112 L CA 0.034 54.917 54.840 0.071 0.000 0.842 112 L CB -0.331 41.779 42.059 0.085 0.000 0.953 112 L HN 0.770 nan 8.230 nan 0.000 0.452 113 S N -1.277 114.518 115.700 0.159 0.000 2.573 113 S HA 0.018 4.488 4.470 -0.000 0.000 0.277 113 S C 0.555 175.334 174.600 0.298 0.000 1.346 113 S CA -0.322 58.028 58.200 0.251 0.000 1.034 113 S CB 0.489 63.778 63.200 0.148 0.000 0.879 113 S HN 0.066 nan 8.310 nan 0.000 0.528 114 Y N 0.444 120.754 120.300 0.015 0.000 2.239 114 Y HA 0.232 4.782 4.550 -0.000 0.000 0.293 114 Y C 1.127 177.031 175.900 0.007 0.000 1.126 114 Y CA -0.191 57.912 58.100 0.006 0.000 1.128 114 Y CB -0.713 37.746 38.460 -0.000 0.000 1.066 114 Y HN 0.551 nan 8.280 nan 0.000 0.516 115 D N 0.384 120.901 120.400 0.196 0.000 2.344 115 D HA 0.127 4.767 4.640 -0.000 0.000 0.244 115 D C 1.260 177.618 176.300 0.096 0.000 1.134 115 D CA -0.037 54.028 54.000 0.108 0.000 0.930 115 D CB 1.439 42.282 40.800 0.071 0.000 1.175 115 D HN 0.053 nan 8.370 nan 0.000 0.437 116 L N 0.526 121.797 121.223 0.080 0.000 2.395 116 L HA -0.088 4.252 4.340 -0.000 0.000 0.218 116 L C 2.256 179.162 176.870 0.060 0.000 1.130 116 L CA 0.653 55.544 54.840 0.084 0.000 0.826 116 L CB -0.346 41.762 42.059 0.082 0.000 0.941 116 L HN 0.355 nan 8.230 nan 0.000 0.451 117 T N -0.306 114.278 114.554 0.049 0.000 2.674 117 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 117 T C 1.688 176.409 174.700 0.035 0.000 1.039 117 T CA 1.514 63.635 62.100 0.035 0.000 1.150 117 T CB -0.231 68.653 68.868 0.027 0.000 0.864 117 T HN 0.359 nan 8.240 nan 0.000 0.427 118 N N 1.559 120.284 118.700 0.042 0.000 2.309 118 N HA 0.021 4.761 4.740 -0.000 0.000 0.182 118 N C 2.174 177.712 175.510 0.046 0.000 1.018 118 N CA 1.004 54.078 53.050 0.041 0.000 0.876 118 N CB -0.354 38.161 38.487 0.047 0.000 0.972 118 N HN 0.400 nan 8.380 nan 0.000 0.434 119 A N 1.361 124.215 122.820 0.057 0.000 1.978 119 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 119 A C 2.412 180.015 177.584 0.031 0.000 1.170 119 A CA 1.849 53.917 52.037 0.053 0.000 0.636 119 A CB -0.548 18.493 19.000 0.068 0.000 0.810 119 A HN 0.342 nan 8.150 nan 0.000 0.448 120 A N -0.056 122.781 122.820 0.027 0.000 1.872 120 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 120 A C 2.048 179.641 177.584 0.015 0.000 1.187 120 A CA 1.587 53.634 52.037 0.017 0.000 0.614 120 A CB -0.439 18.569 19.000 0.015 0.000 0.826 120 A HN 0.534 nan 8.150 nan 0.000 0.442 121 K N 0.135 120.546 120.400 0.018 0.000 2.089 121 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 121 K C 1.894 178.504 176.600 0.017 0.000 1.048 121 K CA 1.885 58.182 56.287 0.016 0.000 0.926 121 K CB -0.268 32.242 32.500 0.017 0.000 0.714 121 K HN 0.657 nan 8.250 nan 0.000 0.448 122 E N 0.500 120.712 120.200 0.020 0.000 2.047 122 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 122 E C 2.146 178.755 176.600 0.015 0.000 0.987 122 E CA 1.360 57.772 56.400 0.020 0.000 0.799 122 E CB -0.120 29.595 29.700 0.025 0.000 0.752 122 E HN 0.049 nan 8.360 nan 0.000 0.449 123 V N 1.361 121.283 119.914 0.012 0.000 2.332 123 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 123 V C 2.383 178.482 176.094 0.009 0.000 1.055 123 V CA 1.469 63.774 62.300 0.008 0.000 1.038 123 V CB -0.484 31.341 31.823 0.003 0.000 0.651 123 V HN 0.135 nan 8.190 nan 0.000 0.450 124 V N 1.129 121.049 119.914 0.009 0.000 2.759 124 V HA -0.126 3.994 4.120 -0.000 0.000 0.256 124 V C 2.585 178.687 176.094 0.014 0.000 1.080 124 V CA 1.724 64.029 62.300 0.009 0.000 1.101 124 V CB -1.453 30.374 31.823 0.007 0.000 0.698 124 V HN 0.618 nan 8.190 nan 0.000 0.477 125 G N -0.245 108.564 108.800 0.015 0.000 2.498 125 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 125 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 125 G C 1.542 176.453 174.900 0.018 0.000 1.119 125 G CA 1.544 46.654 45.100 0.017 0.000 0.766 125 G HN 0.517 nan 8.290 nan 0.000 0.552 126 T N -0.446 114.119 114.554 0.018 0.000 3.042 126 T HA -0.025 4.325 4.350 -0.000 0.000 0.245 126 T C 2.492 177.206 174.700 0.024 0.000 1.029 126 T CA 0.621 62.732 62.100 0.019 0.000 1.120 126 T CB -0.214 68.664 68.868 0.016 0.000 0.917 126 T HN 0.357 nan 8.240 nan 0.000 0.467 127 C N 2.287 121.600 119.300 0.021 0.000 2.437 127 C HA -0.134 4.326 4.460 -0.000 0.000 0.284 127 C C 2.944 177.958 174.990 0.040 0.000 1.208 127 C CA 1.409 60.440 59.018 0.021 0.000 1.764 127 C CB -1.562 26.182 27.740 0.007 0.000 2.039 127 C HN 0.529 nan 8.230 nan 0.000 0.444 128 T N 1.416 115.999 114.554 0.048 0.000 2.869 128 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 128 T C 1.402 176.177 174.700 0.124 0.000 1.082 128 T CA 1.681 63.842 62.100 0.102 0.000 1.123 128 T CB -0.493 68.428 68.868 0.089 0.000 0.856 128 T HN 0.761 nan 8.240 nan 0.000 0.499 129 S N 0.168 115.910 115.700 0.070 0.000 2.677 129 S HA 0.429 4.899 4.470 -0.000 0.000 0.246 129 S C 0.976 175.600 174.600 0.040 0.000 1.005 129 S CA -0.321 57.908 58.200 0.048 0.000 1.062 129 S CB -0.421 62.796 63.200 0.029 0.000 0.778 129 S HN 0.429 nan 8.310 nan 0.000 0.461 130 L N -1.136 120.124 121.223 0.061 0.000 2.567 130 L HA 0.481 4.821 4.340 -0.000 0.000 0.228 130 L C 1.393 178.303 176.870 0.067 0.000 1.046 130 L CA 0.213 55.079 54.840 0.044 0.000 1.013 130 L CB 0.197 42.277 42.059 0.034 0.000 1.944 130 L HN 0.481 nan 8.230 nan 0.000 0.510 131 G N 0.586 109.474 108.800 0.146 0.000 2.407 131 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.210 131 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.210 131 G C -0.245 174.739 174.900 0.140 0.000 1.015 131 G CA -0.348 44.926 45.100 0.290 0.000 0.807 131 G HN -0.044 nan 8.290 nan 0.000 0.539 132 V N 3.034 122.973 119.914 0.041 0.000 2.267 132 V HA 0.357 4.477 4.120 -0.000 0.000 0.254 132 V C 0.966 176.949 176.094 -0.186 0.000 1.144 132 V CA 0.120 62.379 62.300 -0.068 0.000 0.992 132 V CB 0.069 31.878 31.823 -0.023 0.000 1.199 132 V HN 0.327 nan 8.190 nan 0.000 0.493 133 T N 5.735 120.054 114.554 -0.391 0.000 2.898 133 T HA 0.531 4.881 4.350 -0.000 0.000 0.301 133 T C 0.078 174.622 174.700 -0.260 0.000 1.049 133 T CA 0.134 61.915 62.100 -0.533 0.000 1.095 133 T CB 0.976 69.372 68.868 -0.788 0.000 0.976 133 T HN 0.357 nan 8.240 nan 0.000 0.539 134 I N 1.876 122.322 120.570 -0.207 0.000 2.530 134 I HA 0.426 4.596 4.170 -0.000 0.000 0.297 134 I C 0.460 176.518 176.117 -0.098 0.000 1.011 134 I CA -0.889 60.341 61.300 -0.116 0.000 1.107 134 I CB 1.872 39.825 38.000 -0.078 0.000 1.285 134 I HN 0.769 nan 8.210 nan 0.000 0.436 135 E N 0.000 120.160 120.200 -0.066 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 135 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440