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 3ccv_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 0.000 174.897 174.900 -0.006 0.000 0.000 66 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 67 V N 3.239 123.148 119.914 -0.008 0.000 2.585 67 V HA 0.262 4.382 4.120 -0.000 0.000 0.296 67 V C -0.763 175.326 176.094 -0.010 0.000 1.035 67 V CA -1.087 61.205 62.300 -0.013 0.000 1.084 67 V CB 0.627 32.438 31.823 -0.021 0.000 0.953 67 V HN 0.331 nan 8.190 nan 0.000 0.483 68 P HA 0.195 nan 4.420 nan 0.000 0.270 68 P C -2.447 174.850 177.300 -0.005 0.000 1.227 68 P CA -0.979 62.118 63.100 -0.005 0.000 0.788 68 P CB -0.290 31.407 31.700 -0.005 0.000 0.926 69 P HA -0.013 nan 4.420 nan 0.000 0.271 69 P C 0.829 178.130 177.300 0.001 0.000 1.238 69 P CA 0.070 63.171 63.100 0.000 0.000 0.794 69 P CB 0.180 31.882 31.700 0.003 0.000 0.959 70 T N 0.731 115.287 114.554 0.003 0.000 2.737 70 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 70 T C 1.944 176.650 174.700 0.010 0.000 1.038 70 T CA 1.959 64.062 62.100 0.004 0.000 1.144 70 T CB -0.865 68.007 68.868 0.006 0.000 0.866 70 T HN 0.524 nan 8.240 nan 0.000 0.434 71 A N 1.665 124.493 122.820 0.012 0.000 1.958 71 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 71 A C 2.190 179.786 177.584 0.019 0.000 1.178 71 A CA 1.950 53.997 52.037 0.017 0.000 0.642 71 A CB -0.575 18.434 19.000 0.016 0.000 0.816 71 A HN 0.616 nan 8.150 nan 0.000 0.453 72 E N -0.356 119.852 120.200 0.014 0.000 2.046 72 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 72 E C 1.905 178.514 176.600 0.014 0.000 0.982 72 E CA 0.888 57.297 56.400 0.015 0.000 0.800 72 E CB -0.297 29.409 29.700 0.009 0.000 0.756 72 E HN 0.609 nan 8.360 nan 0.000 0.449 73 L N 1.025 122.253 121.223 0.008 0.000 2.263 73 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 73 L C 2.277 179.154 176.870 0.012 0.000 1.111 73 L CA 0.805 55.648 54.840 0.005 0.000 0.773 73 L CB -0.384 41.674 42.059 -0.002 0.000 0.906 73 L HN 0.209 nan 8.230 nan 0.000 0.439 74 I N -0.387 120.195 120.570 0.021 0.000 2.235 74 I HA -0.227 3.943 4.170 -0.000 0.000 0.241 74 I C 2.284 178.430 176.117 0.047 0.000 1.085 74 I CA 1.080 62.399 61.300 0.032 0.000 1.378 74 I CB -0.193 37.828 38.000 0.035 0.000 1.076 74 I HN 0.127 nan 8.210 nan 0.000 0.415 75 K N 0.753 121.183 120.400 0.050 0.000 2.360 75 K HA -0.169 4.151 4.320 -0.000 0.000 0.201 75 K C 1.395 178.020 176.600 0.042 0.000 1.046 75 K CA 1.113 57.439 56.287 0.064 0.000 0.940 75 K CB -0.145 32.389 32.500 0.057 0.000 0.748 75 K HN 0.311 nan 8.250 nan 0.000 0.465 76 D N 1.230 121.645 120.400 0.025 0.000 2.091 76 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 76 D C 0.934 177.237 176.300 0.004 0.000 0.980 76 D CA 1.182 55.187 54.000 0.008 0.000 0.831 76 D CB 0.029 40.831 40.800 0.003 0.000 0.987 76 D HN 0.260 nan 8.370 nan 0.000 0.460 77 E N -0.164 120.044 120.200 0.013 0.000 2.368 77 E HA 0.291 4.641 4.350 -0.000 0.000 0.188 77 E C 0.842 177.461 176.600 0.031 0.000 1.061 77 E CA -0.225 56.182 56.400 0.011 0.000 0.933 77 E CB 0.662 30.368 29.700 0.009 0.000 1.091 77 E HN 0.131 nan 8.360 nan 0.000 0.458 78 A N -0.180 122.672 122.820 0.054 0.000 2.013 78 A HA 0.413 4.733 4.320 -0.000 0.000 0.204 78 A C 1.848 179.480 177.584 0.080 0.000 1.262 78 A CA 0.693 52.810 52.037 0.133 0.000 0.800 78 A CB 0.145 19.265 19.000 0.199 0.000 0.909 78 A HN 0.322 nan 8.150 nan 0.000 0.472 79 G N -1.954 106.815 108.800 -0.052 0.000 2.195 79 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 79 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 79 G C 0.045 174.680 174.900 -0.442 0.000 0.984 79 G CA 0.437 45.368 45.100 -0.281 0.000 0.633 79 G HN 0.454 nan 8.290 nan 0.000 0.525 80 F N 0.117 120.072 119.950 0.007 0.000 2.507 80 F HA 0.742 5.269 4.527 0.000 0.000 0.327 80 F C 1.102 176.907 175.800 0.009 0.000 1.068 80 F CA -0.844 57.162 58.000 0.010 0.000 0.965 80 F CB 1.699 40.708 39.000 0.015 0.000 1.192 80 F HN -0.036 nan 8.300 nan 0.000 0.476 81 E N -0.328 119.992 120.200 0.199 0.000 2.176 81 E HA 0.125 4.475 4.350 -0.000 0.000 0.194 81 E C 0.001 176.661 176.600 0.099 0.000 0.947 81 E CA 0.362 56.828 56.400 0.111 0.000 0.960 81 E CB -0.378 29.363 29.700 0.069 0.000 1.002 81 E HN 0.449 nan 8.360 nan 0.000 0.479 82 T N 1.547 116.156 114.554 0.091 0.000 2.916 82 T HA 0.324 4.674 4.350 -0.000 0.000 0.303 82 T C 0.858 175.586 174.700 0.046 0.000 1.025 82 T CA 0.196 62.331 62.100 0.058 0.000 1.142 82 T CB 1.094 69.990 68.868 0.048 0.000 0.947 82 T HN 0.298 nan 8.240 nan 0.000 0.544 83 G N 2.102 110.917 108.800 0.024 0.000 2.961 83 G HA2 0.408 4.368 3.960 -0.000 0.000 0.150 83 G HA3 0.408 4.368 3.960 -0.000 0.000 0.150 83 G C 0.099 174.988 174.900 -0.018 0.000 1.864 83 G CA 0.252 45.355 45.100 0.005 0.000 0.992 83 G HN 0.979 nan 8.290 nan 0.000 0.458 84 S N -2.983 112.703 115.700 -0.023 0.000 2.579 84 S HA 0.548 5.018 4.470 -0.000 0.000 0.272 84 S C 0.793 175.373 174.600 -0.034 0.000 1.141 84 S CA 0.264 58.441 58.200 -0.038 0.000 0.843 84 S CB 1.411 64.577 63.200 -0.057 0.000 1.122 84 S HN 1.017 nan 8.310 nan 0.000 0.468 85 G N -0.234 108.543 108.800 -0.038 0.000 2.484 85 G HA2 0.239 4.199 3.960 -0.000 0.000 0.218 85 G HA3 0.239 4.199 3.960 -0.000 0.000 0.218 85 G C 0.045 174.919 174.900 -0.044 0.000 1.130 85 G CA 0.232 45.312 45.100 -0.034 0.000 0.784 85 G HN 0.759 nan 8.290 nan 0.000 0.543 86 E N 0.502 120.664 120.200 -0.063 0.000 2.334 86 E HA 0.197 4.547 4.350 -0.000 0.000 0.280 86 E C -2.845 173.686 176.600 -0.114 0.000 0.899 86 E CA -1.764 54.588 56.400 -0.080 0.000 0.813 86 E CB 2.973 32.621 29.700 -0.086 0.000 1.318 86 E HN 0.050 nan 8.360 nan 0.000 0.399 87 P HA -0.073 nan 4.420 nan 0.000 0.271 87 P C 0.246 177.424 177.300 -0.203 0.000 1.218 87 P CA 0.373 63.406 63.100 -0.112 0.000 0.780 87 P CB 1.493 33.163 31.700 -0.051 0.000 0.901 88 Q N 0.092 119.692 119.800 -0.334 0.000 2.204 88 Q HA -0.288 4.052 4.340 -0.000 0.000 0.158 88 Q C 0.651 176.128 176.000 -0.873 0.000 0.604 88 Q CA 2.184 57.613 55.803 -0.622 0.000 1.414 88 Q CB -1.161 27.459 28.738 -0.198 0.000 1.448 88 Q HN 0.625 nan 8.270 nan 0.000 0.905 89 E N -0.540 119.335 120.200 -0.540 0.000 2.290 89 E HA 0.064 4.414 4.350 -0.000 0.000 0.197 89 E C -0.353 176.028 176.600 -0.366 0.000 0.948 89 E CA 0.505 56.673 56.400 -0.386 0.000 0.895 89 E CB 0.533 30.107 29.700 -0.211 0.000 0.865 89 E HN 0.227 nan 8.360 nan 0.000 0.486 90 D N 0.679 120.870 120.400 -0.348 0.000 2.456 90 D HA 0.157 4.797 4.640 -0.000 0.000 0.287 90 D C -1.047 175.155 176.300 -0.164 0.000 1.186 90 D CA -0.235 53.641 54.000 -0.206 0.000 0.916 90 D CB 0.029 40.754 40.800 -0.125 0.000 1.029 90 D HN 0.010 nan 8.370 nan 0.000 0.498 91 F N 0.988 120.894 119.950 -0.072 0.000 2.533 91 F HA -0.035 4.492 4.527 -0.000 0.000 0.378 91 F C 1.688 177.396 175.800 -0.154 0.000 1.070 91 F CA -0.415 57.530 58.000 -0.092 0.000 1.172 91 F CB 0.862 39.822 39.000 -0.068 0.000 1.085 91 F HN 0.026 nan 8.300 nan 0.000 0.552 92 V N 3.300 123.210 119.914 -0.006 0.000 2.693 92 V HA 0.149 4.269 4.120 -0.000 0.000 0.223 92 V C 1.267 177.051 176.094 -0.516 0.000 1.131 92 V CA 0.683 62.795 62.300 -0.313 0.000 1.177 92 V CB -0.809 30.808 31.823 -0.344 0.000 0.852 92 V HN 0.777 nan 8.190 nan 0.000 0.507 93 A N -0.250 122.331 122.820 -0.398 0.000 2.372 93 A HA 0.418 4.738 4.320 -0.000 0.000 0.271 93 A C -0.146 177.422 177.584 -0.027 0.000 1.470 93 A CA 0.273 52.213 52.037 -0.162 0.000 0.827 93 A CB 0.059 19.116 19.000 0.095 0.000 1.405 93 A HN 0.599 nan 8.150 nan 0.000 0.536 94 D N -2.368 118.066 120.400 0.057 0.000 2.648 94 D HA 0.577 5.217 4.640 -0.000 0.000 0.244 94 D C -1.710 174.601 176.300 0.018 0.000 1.244 94 D CA -0.259 53.742 54.000 0.002 0.000 0.772 94 D CB 1.502 42.304 40.800 0.005 0.000 1.379 94 D HN 0.383 nan 8.370 nan 0.000 0.428 95 L N 0.461 121.675 121.223 -0.015 0.000 2.389 95 L HA 0.567 4.907 4.340 -0.000 0.000 0.249 95 L C -0.286 176.573 176.870 -0.018 0.000 1.083 95 L CA -0.480 54.356 54.840 -0.006 0.000 0.876 95 L CB 2.089 44.144 42.059 -0.007 0.000 1.489 95 L HN 0.594 nan 8.230 nan 0.000 0.412 96 S N -1.376 114.318 115.700 -0.011 0.000 2.704 96 S HA 0.485 4.955 4.470 -0.000 0.000 0.296 96 S C 0.466 175.059 174.600 -0.011 0.000 1.138 96 S CA -0.610 57.582 58.200 -0.013 0.000 0.875 96 S CB 1.514 64.709 63.200 -0.009 0.000 1.151 96 S HN 0.245 nan 8.310 nan 0.000 0.500 97 V N 1.196 121.104 119.914 -0.010 0.000 2.270 97 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 97 V C 2.160 178.252 176.094 -0.003 0.000 1.043 97 V CA 2.133 64.430 62.300 -0.006 0.000 1.014 97 V CB -0.908 30.912 31.823 -0.005 0.000 0.645 97 V HN 0.889 nan 8.190 nan 0.000 0.447 98 D N -0.346 120.052 120.400 -0.003 0.000 2.178 98 D HA -0.180 4.460 4.640 -0.000 0.000 0.201 98 D C 2.316 178.614 176.300 -0.003 0.000 0.980 98 D CA 1.158 55.156 54.000 -0.002 0.000 0.842 98 D CB -0.081 40.718 40.800 -0.002 0.000 0.948 98 D HN 0.557 nan 8.370 nan 0.000 0.472 99 Q N 0.135 119.933 119.800 -0.003 0.000 2.167 99 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 99 Q C 2.331 178.329 176.000 -0.004 0.000 0.970 99 Q CA 0.706 56.508 55.803 -0.003 0.000 0.855 99 Q CB 0.253 28.991 28.738 -0.001 0.000 0.911 99 Q HN 0.155 nan 8.270 nan 0.000 0.438 100 V N 0.872 120.784 119.914 -0.003 0.000 2.719 100 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 100 V C 1.814 177.906 176.094 -0.003 0.000 1.065 100 V CA 1.354 63.653 62.300 -0.002 0.000 1.086 100 V CB -0.285 31.538 31.823 -0.000 0.000 0.700 100 V HN 0.249 nan 8.190 nan 0.000 0.467 101 K N -0.112 120.287 120.400 -0.002 0.000 2.211 101 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 101 K C 2.220 178.815 176.600 -0.008 0.000 1.050 101 K CA 1.166 57.453 56.287 -0.000 0.000 0.945 101 K CB -0.087 32.415 32.500 0.004 0.000 0.732 101 K HN 0.552 nan 8.250 nan 0.000 0.451 102 Q N 0.424 120.216 119.800 -0.012 0.000 2.096 102 Q HA -0.003 4.337 4.340 -0.000 0.000 0.197 102 Q C 2.086 178.065 176.000 -0.035 0.000 0.964 102 Q CA 0.910 56.701 55.803 -0.021 0.000 0.838 102 Q CB 0.060 28.789 28.738 -0.016 0.000 0.906 102 Q HN 0.308 nan 8.270 nan 0.000 0.444 103 I N 0.736 121.289 120.570 -0.029 0.000 2.493 103 I HA -0.212 3.958 4.170 -0.000 0.000 0.254 103 I C 2.235 178.319 176.117 -0.053 0.000 1.160 103 I CA 0.685 61.964 61.300 -0.036 0.000 1.445 103 I CB -0.279 37.709 38.000 -0.019 0.000 1.086 103 I HN 0.136 nan 8.210 nan 0.000 0.433 104 A N 0.593 123.387 122.820 -0.044 0.000 1.968 104 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 104 A C 2.161 179.676 177.584 -0.116 0.000 1.169 104 A CA 1.136 53.147 52.037 -0.044 0.000 0.638 104 A CB -0.354 18.645 19.000 -0.002 0.000 0.812 104 A HN 0.416 nan 8.150 nan 0.000 0.446 105 E N -0.122 120.002 120.200 -0.126 0.000 2.106 105 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 105 E C 2.196 178.545 176.600 -0.417 0.000 0.984 105 E CA 1.212 57.487 56.400 -0.208 0.000 0.806 105 E CB -0.163 29.485 29.700 -0.087 0.000 0.750 105 E HN 0.736 nan 8.360 nan 0.000 0.458 106 Q N 1.228 120.872 119.800 -0.260 0.000 1.917 106 Q HA -0.069 4.271 4.340 -0.000 0.000 0.205 106 Q C 0.496 176.331 176.000 -0.276 0.000 0.988 106 Q CA 0.933 56.602 55.803 -0.222 0.000 0.851 106 Q CB -0.206 28.463 28.738 -0.114 0.000 0.916 106 Q HN 0.046 nan 8.270 nan 0.000 0.424 107 K N 1.614 121.902 120.400 -0.188 0.000 2.250 107 K HA -0.029 4.291 4.320 -0.000 0.000 0.277 107 K C 0.207 176.755 176.600 -0.086 0.000 1.091 107 K CA -0.020 56.202 56.287 -0.108 0.000 1.046 107 K CB 0.311 32.781 32.500 -0.049 0.000 0.982 107 K HN 0.299 nan 8.250 nan 0.000 0.429 108 H N 2.121 121.177 119.070 -0.023 0.000 2.373 108 H HA 0.030 4.586 4.556 -0.000 0.000 0.290 108 H C -0.911 174.388 175.328 -0.049 0.000 0.989 108 H CA 0.179 56.206 56.048 -0.035 0.000 1.250 108 H CB -0.589 29.154 29.762 -0.031 0.000 1.477 108 H HN 0.472 nan 8.280 nan 0.000 0.551 109 P HA -0.018 nan 4.420 nan 0.000 0.225 109 P C 0.314 177.618 177.300 0.007 0.000 1.156 109 P CA 1.075 64.189 63.100 0.023 0.000 0.787 109 P CB 0.401 32.112 31.700 0.018 0.000 0.802 110 D N 0.284 120.692 120.400 0.014 0.000 2.117 110 D HA -0.017 4.623 4.640 -0.000 0.000 0.198 110 D C 0.889 177.191 176.300 0.003 0.000 0.982 110 D CA 0.907 54.909 54.000 0.004 0.000 0.828 110 D CB -0.347 40.454 40.800 0.001 0.000 0.967 110 D HN 0.210 nan 8.370 nan 0.000 0.464 111 L N 1.014 122.243 121.223 0.011 0.000 2.307 111 L HA 0.291 4.631 4.340 -0.000 0.000 0.282 111 L C 1.070 177.927 176.870 -0.022 0.000 1.051 111 L CA -0.488 54.356 54.840 0.008 0.000 0.804 111 L CB 1.738 43.814 42.059 0.028 0.000 1.197 111 L HN -0.057 nan 8.230 nan 0.000 0.431 112 L N 1.001 122.208 121.223 -0.027 0.000 2.395 112 L HA -0.015 4.325 4.340 -0.000 0.000 0.218 112 L C 1.347 178.145 176.870 -0.121 0.000 1.130 112 L CA 0.064 54.861 54.840 -0.071 0.000 0.826 112 L CB -0.320 41.731 42.059 -0.013 0.000 0.941 112 L HN 0.773 nan 8.230 nan 0.000 0.451 113 S N -1.254 114.432 115.700 -0.023 0.000 2.563 113 S HA -0.016 4.454 4.470 -0.000 0.000 0.284 113 S C 0.503 175.077 174.600 -0.045 0.000 1.331 113 S CA -0.226 58.010 58.200 0.059 0.000 1.047 113 S CB 0.397 63.649 63.200 0.086 0.000 0.859 113 S HN 0.102 nan 8.310 nan 0.000 0.514 114 Y N 0.730 121.031 120.300 0.001 0.000 2.301 114 Y HA 0.243 4.793 4.550 -0.000 0.000 0.295 114 Y C 0.881 176.771 175.900 -0.018 0.000 1.126 114 Y CA -0.001 58.089 58.100 -0.017 0.000 1.154 114 Y CB -0.429 38.021 38.460 -0.016 0.000 1.075 114 Y HN 0.595 nan 8.280 nan 0.000 0.534 115 D N -0.593 119.913 120.400 0.176 0.000 2.340 115 D HA 0.236 4.876 4.640 -0.000 0.000 0.251 115 D C 0.839 177.192 176.300 0.088 0.000 1.080 115 D CA -0.261 53.799 54.000 0.100 0.000 0.971 115 D CB 1.184 42.031 40.800 0.079 0.000 1.137 115 D HN -0.076 nan 8.370 nan 0.000 0.475 116 L N 0.366 121.636 121.223 0.078 0.000 2.313 116 L HA -0.073 4.267 4.340 -0.000 0.000 0.214 116 L C 2.033 178.939 176.870 0.061 0.000 1.119 116 L CA 0.795 55.685 54.840 0.083 0.000 0.809 116 L CB -0.481 41.624 42.059 0.078 0.000 0.933 116 L HN 0.469 nan 8.230 nan 0.000 0.449 117 T N -0.186 114.399 114.554 0.052 0.000 2.622 117 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 117 T C 1.682 176.407 174.700 0.042 0.000 1.047 117 T CA 1.691 63.815 62.100 0.040 0.000 1.159 117 T CB -0.265 68.624 68.868 0.035 0.000 0.863 117 T HN 0.366 nan 8.240 nan 0.000 0.422 118 N N 1.406 120.137 118.700 0.053 0.000 2.270 118 N HA 0.049 4.789 4.740 -0.000 0.000 0.181 118 N C 2.220 177.762 175.510 0.053 0.000 1.016 118 N CA 1.003 54.085 53.050 0.054 0.000 0.870 118 N CB -0.358 38.170 38.487 0.070 0.000 0.979 118 N HN 0.401 nan 8.380 nan 0.000 0.431 119 A N 1.456 124.313 122.820 0.061 0.000 1.940 119 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 119 A C 2.407 180.014 177.584 0.037 0.000 1.176 119 A CA 1.877 53.948 52.037 0.057 0.000 0.631 119 A CB -0.599 18.449 19.000 0.080 0.000 0.814 119 A HN 0.335 nan 8.150 nan 0.000 0.446 120 A N -0.218 122.622 122.820 0.033 0.000 1.929 120 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 120 A C 2.062 179.659 177.584 0.021 0.000 1.176 120 A CA 1.615 53.665 52.037 0.022 0.000 0.628 120 A CB -0.385 18.627 19.000 0.020 0.000 0.816 120 A HN 0.554 nan 8.150 nan 0.000 0.444 121 K N 0.026 120.442 120.400 0.025 0.000 2.103 121 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 121 K C 1.871 178.485 176.600 0.023 0.000 1.048 121 K CA 1.707 58.009 56.287 0.024 0.000 0.930 121 K CB -0.211 32.305 32.500 0.027 0.000 0.716 121 K HN 0.634 nan 8.250 nan 0.000 0.444 122 E N 0.463 120.678 120.200 0.025 0.000 2.110 122 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 122 E C 2.076 178.687 176.600 0.018 0.000 0.988 122 E CA 1.226 57.640 56.400 0.023 0.000 0.804 122 E CB -0.015 29.700 29.700 0.024 0.000 0.745 122 E HN 0.065 nan 8.360 nan 0.000 0.458 123 V N 1.028 120.952 119.914 0.016 0.000 2.307 123 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 123 V C 2.359 178.463 176.094 0.015 0.000 1.045 123 V CA 1.251 63.559 62.300 0.013 0.000 1.024 123 V CB -0.373 31.454 31.823 0.008 0.000 0.651 123 V HN 0.121 nan 8.190 nan 0.000 0.449 124 V N 1.243 121.167 119.914 0.016 0.000 2.594 124 V HA -0.144 3.976 4.120 -0.000 0.000 0.253 124 V C 2.394 178.502 176.094 0.023 0.000 1.069 124 V CA 1.841 64.151 62.300 0.018 0.000 1.082 124 V CB -1.340 30.493 31.823 0.016 0.000 0.680 124 V HN 0.627 nan 8.190 nan 0.000 0.469 125 G N -0.864 107.949 108.800 0.022 0.000 2.990 125 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.206 125 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.206 125 G C 1.185 176.099 174.900 0.023 0.000 1.169 125 G CA 1.144 46.258 45.100 0.023 0.000 0.819 125 G HN 0.520 nan 8.290 nan 0.000 0.517 126 T N -1.197 113.372 114.554 0.024 0.000 3.057 126 T HA -0.024 4.326 4.350 -0.000 0.000 0.254 126 T C 2.373 177.092 174.700 0.032 0.000 0.965 126 T CA 0.508 62.622 62.100 0.024 0.000 0.978 126 T CB -0.088 68.792 68.868 0.020 0.000 1.169 126 T HN 0.329 nan 8.240 nan 0.000 0.489 127 C N 2.404 121.724 119.300 0.034 0.000 2.418 127 C HA -0.089 4.371 4.460 -0.000 0.000 0.280 127 C C 2.901 177.934 174.990 0.070 0.000 1.223 127 C CA 1.347 60.390 59.018 0.042 0.000 1.736 127 C CB -1.515 26.242 27.740 0.028 0.000 2.056 127 C HN 0.542 nan 8.230 nan 0.000 0.459 128 T N 1.516 116.119 114.554 0.080 0.000 2.897 128 T HA -0.122 4.228 4.350 -0.000 0.000 0.271 128 T C 1.456 176.233 174.700 0.127 0.000 1.084 128 T CA 1.644 63.831 62.100 0.146 0.000 1.123 128 T CB -0.450 68.493 68.868 0.123 0.000 0.865 128 T HN 0.755 nan 8.240 nan 0.000 0.496 129 S N 0.142 115.883 115.700 0.069 0.000 2.677 129 S HA 0.420 4.890 4.470 -0.000 0.000 0.246 129 S C 1.003 175.619 174.600 0.027 0.000 1.005 129 S CA -0.326 57.895 58.200 0.035 0.000 1.062 129 S CB -0.390 62.823 63.200 0.023 0.000 0.778 129 S HN 0.417 nan 8.310 nan 0.000 0.461 130 L N -1.031 120.222 121.223 0.049 0.000 2.567 130 L HA 0.481 4.821 4.340 -0.000 0.000 0.228 130 L C 1.400 178.299 176.870 0.048 0.000 1.046 130 L CA 0.235 55.096 54.840 0.035 0.000 1.013 130 L CB 0.197 42.279 42.059 0.039 0.000 1.944 130 L HN 0.484 nan 8.230 nan 0.000 0.510 131 G N 0.712 109.598 108.800 0.144 0.000 2.215 131 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.187 131 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.187 131 G C -0.232 174.834 174.900 0.276 0.000 1.039 131 G CA -0.332 44.946 45.100 0.297 0.000 0.771 131 G HN -0.031 nan 8.290 nan 0.000 0.507 132 V N 3.015 123.018 119.914 0.148 0.000 2.267 132 V HA 0.361 4.481 4.120 -0.000 0.000 0.254 132 V C 1.090 177.126 176.094 -0.096 0.000 1.144 132 V CA 0.107 62.419 62.300 0.020 0.000 0.992 132 V CB 0.063 31.902 31.823 0.027 0.000 1.199 132 V HN 0.348 nan 8.190 nan 0.000 0.493 133 T N 5.657 120.030 114.554 -0.301 0.000 2.856 133 T HA 0.472 4.822 4.350 -0.000 0.000 0.306 133 T C 0.054 174.609 174.700 -0.242 0.000 1.062 133 T CA 0.282 62.074 62.100 -0.513 0.000 1.083 133 T CB 0.826 69.276 68.868 -0.697 0.000 0.984 133 T HN 0.375 nan 8.240 nan 0.000 0.542 134 I N 1.458 121.902 120.570 -0.210 0.000 2.569 134 I HA 0.437 4.607 4.170 -0.000 0.000 0.296 134 I C 0.269 176.327 176.117 -0.099 0.000 1.028 134 I CA -0.881 60.350 61.300 -0.114 0.000 1.082 134 I CB 2.092 40.048 38.000 -0.074 0.000 1.264 134 I HN 0.788 nan 8.210 nan 0.000 0.429 135 E N 0.000 120.161 120.200 -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 56.370 56.400 -0.050 0.000 0.976 135 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440