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 1dva_1_M DATA FIRST_RESID 42 DATA SEQUENCE ISYSDGDQcA SSPcQNGGSc KDQLQSYIcF cLPAFEGRNc ETHKDDQLIc DATA SEQUENCE VNENGGcEQY cSDHTGTKRS cRcHEGYSLL ADGVScTPTV EYPCGKIPIL DATA SEQUENCE E 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 42 I HA 0.000 nan 4.170 nan 0.000 0.288 42 I C 0.000 176.159 176.117 0.069 0.000 1.063 42 I CA 0.000 61.338 61.300 0.063 0.000 1.566 42 I CB 0.000 38.025 38.000 0.041 0.000 1.214 43 S N 0.297 116.043 115.700 0.077 0.000 2.461 43 S HA -0.025 4.447 4.470 0.002 0.000 0.228 43 S C 1.594 176.240 174.600 0.077 0.000 1.005 43 S CA 1.187 59.425 58.200 0.064 0.000 0.942 43 S CB -0.113 63.122 63.200 0.059 0.000 0.776 43 S HN 0.462 nan 8.310 nan 0.000 0.514 44 Y N 2.853 123.158 120.300 0.008 0.000 2.177 44 Y HA -0.110 4.438 4.550 -0.003 0.000 0.291 44 Y C 2.540 178.445 175.900 0.008 0.000 1.117 44 Y CA 1.561 59.665 58.100 0.007 0.000 1.114 44 Y CB -0.543 37.920 38.460 0.006 0.000 1.017 44 Y HN 0.306 nan 8.280 nan 0.000 0.505 45 S N -0.295 115.526 115.700 0.202 0.000 2.493 45 S HA -0.194 4.277 4.470 0.002 0.000 0.243 45 S C 1.501 176.092 174.600 -0.014 0.000 0.991 45 S CA 1.216 59.476 58.200 0.099 0.000 0.957 45 S CB -0.616 62.660 63.200 0.126 0.000 0.756 45 S HN 0.589 nan 8.310 nan 0.000 0.521 46 D N 2.098 122.485 120.400 -0.021 0.000 2.120 46 D HA 0.256 4.897 4.640 0.002 0.000 0.216 46 D C 1.192 177.457 176.300 -0.059 0.000 0.999 46 D CA 1.926 55.911 54.000 -0.026 0.000 0.903 46 D CB -0.940 39.855 40.800 -0.008 0.000 1.104 46 D HN 0.706 nan 8.370 nan 0.000 0.466 47 G N -0.598 108.147 108.800 -0.091 0.000 2.756 47 G HA2 -0.177 3.784 3.960 0.002 0.000 0.678 47 G HA3 -0.177 3.784 3.960 0.002 0.000 0.678 47 G C -0.936 173.939 174.900 -0.043 0.000 1.349 47 G CA -0.024 45.021 45.100 -0.092 0.000 0.847 47 G HN 0.516 nan 8.290 nan 0.000 0.548 48 D N -0.133 120.244 120.400 -0.038 0.000 2.411 48 D HA 0.559 5.200 4.640 0.002 0.000 0.225 48 D C 1.448 177.743 176.300 -0.009 0.000 1.156 48 D CA -0.322 53.668 54.000 -0.018 0.000 0.874 48 D CB 1.152 41.938 40.800 -0.024 0.000 1.034 48 D HN 0.383 nan 8.370 nan 0.000 0.502 49 Q N 1.569 121.382 119.800 0.022 0.000 2.369 49 Q HA 0.026 4.367 4.340 0.002 0.000 0.206 49 Q C 1.474 177.457 176.000 -0.028 0.000 0.963 49 Q CA 0.594 56.425 55.803 0.046 0.000 0.894 49 Q CB 0.030 28.858 28.738 0.150 0.000 0.965 49 Q HN 0.562 nan 8.270 nan 0.000 0.475 50 c N -0.175 118.399 118.600 -0.044 0.000 2.539 50 c HA 0.161 4.732 4.570 0.002 0.000 0.271 50 c C 2.321 176.333 174.090 -0.130 0.000 1.412 50 c CA 0.182 56.434 56.329 -0.128 0.000 1.729 50 c CB -1.387 41.093 42.510 -0.049 0.000 1.739 50 c HN 0.590 nan 8.230 nan 0.000 0.570 51 A N 1.158 123.923 122.820 -0.092 0.000 1.933 51 A HA -0.147 4.174 4.320 0.002 0.000 0.218 51 A C 2.224 179.752 177.584 -0.094 0.000 1.175 51 A CA 2.055 54.046 52.037 -0.077 0.000 0.628 51 A CB -0.736 18.233 19.000 -0.053 0.000 0.814 51 A HN 0.683 nan 8.150 nan 0.000 0.444 52 S N -0.390 115.238 115.700 -0.120 0.000 2.727 52 S HA 0.084 4.555 4.470 0.002 0.000 0.226 52 S C 0.632 175.142 174.600 -0.150 0.000 0.963 52 S CA 0.774 58.904 58.200 -0.118 0.000 0.950 52 S CB -0.979 62.158 63.200 -0.104 0.000 0.779 52 S HN 0.772 nan 8.310 nan 0.000 0.532 53 S N 2.351 117.948 115.700 -0.171 0.000 3.427 53 S HA -0.089 4.382 4.470 0.002 0.000 0.373 53 S C -0.973 173.510 174.600 -0.195 0.000 0.973 53 S CA 0.823 58.924 58.200 -0.165 0.000 1.218 53 S CB -1.484 61.653 63.200 -0.104 0.000 0.912 53 S HN 0.685 nan 8.310 nan 0.000 0.483 54 P HA -0.039 nan 4.420 nan 0.000 0.221 54 P C 0.222 177.430 177.300 -0.152 0.000 1.145 54 P CA 0.599 63.538 63.100 -0.269 0.000 0.795 54 P CB -0.365 31.001 31.700 -0.555 0.000 0.775 55 c N 1.721 120.226 118.600 -0.159 0.000 2.619 55 c HA 0.225 4.796 4.570 0.002 0.000 0.389 55 c C 1.150 175.182 174.090 -0.098 0.000 1.314 55 c CA -0.300 55.982 56.329 -0.079 0.000 1.678 55 c CB -1.746 40.739 42.510 -0.042 0.000 2.398 55 c HN 0.313 nan 8.230 nan 0.000 0.582 56 Q N 1.610 121.339 119.800 -0.118 0.000 2.177 56 Q HA 0.239 4.580 4.340 0.002 0.000 0.183 56 Q C 0.858 176.684 176.000 -0.290 0.000 1.040 56 Q CA -0.497 55.198 55.803 -0.179 0.000 1.089 56 Q CB 0.354 28.983 28.738 -0.181 0.000 1.130 56 Q HN 0.697 nan 8.270 nan 0.000 0.575 57 N N -0.179 118.272 118.700 -0.416 0.000 2.654 57 N HA -0.252 4.489 4.740 0.002 0.000 0.248 57 N C -0.154 175.147 175.510 -0.347 0.000 1.116 57 N CA 1.047 53.708 53.050 -0.648 0.000 0.730 57 N CB -1.183 36.215 38.487 -1.815 0.000 1.040 57 N HN 0.927 nan 8.380 nan 0.000 0.548 58 G N -1.052 107.638 108.800 -0.184 0.000 2.326 58 G HA2 -0.120 3.841 3.960 0.002 0.000 0.286 58 G HA3 -0.120 3.841 3.960 0.002 0.000 0.286 58 G C 0.424 175.307 174.900 -0.028 0.000 1.096 58 G CA 0.309 45.363 45.100 -0.077 0.000 1.003 58 G HN 0.760 nan 8.290 nan 0.000 0.503 59 G N -0.908 107.874 108.800 -0.029 0.000 2.461 59 G HA2 0.674 4.635 3.960 0.002 0.000 0.329 59 G HA3 0.674 4.635 3.960 0.002 0.000 0.329 59 G C 0.138 175.080 174.900 0.069 0.000 1.170 59 G CA 0.406 45.530 45.100 0.040 0.000 0.935 59 G HN 0.858 nan 8.290 nan 0.000 0.492 60 S N -1.390 114.399 115.700 0.148 0.000 2.565 60 S HA 0.338 4.809 4.470 0.002 0.000 0.274 60 S C -0.204 174.545 174.600 0.247 0.000 1.309 60 S CA -0.471 57.829 58.200 0.166 0.000 1.043 60 S CB 0.521 63.809 63.200 0.147 0.000 0.939 60 S HN 0.716 nan 8.310 nan 0.000 0.504 61 c N 5.280 123.977 118.600 0.161 0.000 2.298 61 c HA 0.654 5.225 4.570 0.002 0.000 0.323 61 c C -0.422 173.783 174.090 0.191 0.000 1.284 61 c CA -0.810 55.611 56.329 0.153 0.000 1.577 61 c CB -0.126 42.390 42.510 0.011 0.000 2.249 61 c HN 0.898 nan 8.230 nan 0.000 0.497 62 K N 4.118 124.688 120.400 0.284 0.000 2.334 62 K HA 0.335 4.656 4.320 0.002 0.000 0.265 62 K C -0.287 176.428 176.600 0.191 0.000 1.039 62 K CA -0.069 56.373 56.287 0.258 0.000 0.920 62 K CB 0.486 33.250 32.500 0.441 0.000 1.160 62 K HN 0.847 nan 8.250 nan 0.000 0.451 63 D N 2.657 123.134 120.400 0.129 0.000 2.472 63 D HA 0.006 4.647 4.640 0.002 0.000 0.237 63 D C -0.358 176.002 176.300 0.099 0.000 1.141 63 D CA 0.882 54.947 54.000 0.109 0.000 0.875 63 D CB 0.653 41.489 40.800 0.060 0.000 1.192 63 D HN 0.396 nan 8.370 nan 0.000 0.450 64 Q N 1.578 121.434 119.800 0.094 0.000 2.893 64 Q HA 0.290 4.631 4.340 0.002 0.000 0.331 64 Q C -0.740 175.284 176.000 0.041 0.000 0.893 64 Q CA -1.046 54.793 55.803 0.060 0.000 0.783 64 Q CB 0.799 29.566 28.738 0.048 0.000 1.440 64 Q HN 0.459 nan 8.270 nan 0.000 0.508 65 L N 2.674 123.912 121.223 0.024 0.000 2.565 65 L HA 0.010 4.351 4.340 0.002 0.000 0.275 65 L C 0.222 177.098 176.870 0.010 0.000 1.137 65 L CA 0.913 55.763 54.840 0.016 0.000 0.915 65 L CB -0.240 41.825 42.059 0.011 0.000 1.232 65 L HN 0.702 nan 8.230 nan 0.000 0.473 66 Q N 1.534 121.344 119.800 0.016 0.000 2.461 66 Q HA -0.260 4.081 4.340 0.002 0.000 0.273 66 Q C -0.021 175.983 176.000 0.006 0.000 1.163 66 Q CA 0.920 56.731 55.803 0.014 0.000 0.929 66 Q CB -1.092 27.649 28.738 0.006 0.000 1.334 66 Q HN 0.830 nan 8.270 nan 0.000 0.499 67 S N -1.846 113.864 115.700 0.018 0.000 2.660 67 S HA 0.718 5.189 4.470 0.002 0.000 0.264 67 S C -1.668 172.957 174.600 0.042 0.000 1.131 67 S CA -0.480 57.700 58.200 -0.034 0.000 0.846 67 S CB 1.402 64.528 63.200 -0.124 0.000 1.151 67 S HN 0.653 nan 8.310 nan 0.000 0.486 68 Y N -0.888 119.401 120.300 -0.018 0.000 2.638 68 Y HA 0.876 5.428 4.550 0.003 0.000 0.335 68 Y C -1.658 174.215 175.900 -0.044 0.000 1.155 68 Y CA -1.464 56.627 58.100 -0.016 0.000 1.046 68 Y CB 0.713 39.167 38.460 -0.011 0.000 1.303 68 Y HN 0.796 nan 8.280 nan 0.000 0.460 69 I N 1.796 122.457 120.570 0.152 0.000 2.545 69 I HA 0.486 4.657 4.170 0.002 0.000 0.292 69 I C -1.130 174.978 176.117 -0.016 0.000 1.040 69 I CA -0.797 60.474 61.300 -0.048 0.000 1.068 69 I CB 2.077 39.947 38.000 -0.216 0.000 1.251 69 I HN 0.723 nan 8.210 nan 0.000 0.424 70 c N 5.520 124.051 118.600 -0.115 0.000 2.281 70 c HA 0.509 5.080 4.570 0.002 0.000 0.325 70 c C -0.239 173.689 174.090 -0.269 0.000 1.282 70 c CA -0.500 55.789 56.329 -0.066 0.000 1.640 70 c CB -0.362 42.169 42.510 0.035 0.000 2.288 70 c HN 0.411 nan 8.230 nan 0.000 0.507 71 F N 2.441 122.419 119.950 0.046 0.000 2.405 71 F HA 0.430 4.958 4.527 0.003 0.000 0.355 71 F C 0.872 176.695 175.800 0.039 0.000 1.121 71 F CA -0.226 57.796 58.000 0.038 0.000 1.112 71 F CB 0.578 39.596 39.000 0.030 0.000 1.126 71 F HN 0.544 nan 8.300 nan 0.000 0.481 72 c N 3.332 122.027 118.600 0.159 0.000 2.380 72 c HA 0.664 5.235 4.570 0.002 0.000 0.393 72 c C 0.392 174.581 174.090 0.165 0.000 1.284 72 c CA -1.180 55.236 56.329 0.144 0.000 2.033 72 c CB 0.950 43.539 42.510 0.131 0.000 2.165 72 c HN 0.618 nan 8.230 nan 0.000 0.540 73 L N 1.953 123.297 121.223 0.202 0.000 2.416 73 L HA 0.310 4.651 4.340 0.002 0.000 0.262 73 L C -1.023 175.919 176.870 0.119 0.000 1.093 73 L CA -1.288 53.659 54.840 0.178 0.000 0.801 73 L CB 0.547 42.763 42.059 0.261 0.000 1.191 73 L HN 0.497 nan 8.230 nan 0.000 0.459 74 P HA -0.237 nan 4.420 nan 0.000 0.215 74 P C 1.068 178.319 177.300 -0.081 0.000 1.157 74 P CA 1.653 64.751 63.100 -0.002 0.000 0.874 74 P CB 0.096 31.789 31.700 -0.011 0.000 0.790 75 A N -1.806 120.897 122.820 -0.196 0.000 2.225 75 A HA 0.001 4.322 4.320 0.002 0.000 0.215 75 A C 0.686 177.792 177.584 -0.797 0.000 1.164 75 A CA 0.880 52.623 52.037 -0.490 0.000 0.710 75 A CB -1.018 17.595 19.000 -0.646 0.000 0.780 75 A HN 0.134 nan 8.150 nan 0.000 0.473 76 F N -1.279 118.644 119.950 -0.044 0.000 2.611 76 F HA 0.573 5.101 4.527 0.002 0.000 0.324 76 F C 0.173 175.955 175.800 -0.030 0.000 1.061 76 F CA -0.991 56.967 58.000 -0.071 0.000 0.954 76 F CB 1.585 40.517 39.000 -0.113 0.000 1.301 76 F HN 0.308 nan 8.300 nan 0.000 0.482 77 E N -0.012 120.315 120.200 0.212 0.000 2.430 77 E HA 0.764 5.115 4.350 0.002 0.000 0.279 77 E C -0.885 175.767 176.600 0.087 0.000 1.003 77 E CA -1.370 55.097 56.400 0.111 0.000 0.801 77 E CB 2.430 32.178 29.700 0.080 0.000 1.313 77 E HN 1.033 nan 8.360 nan 0.000 0.459 78 G N 0.563 109.389 108.800 0.044 0.000 2.428 78 G HA2 -0.107 3.854 3.960 0.002 0.000 0.681 78 G HA3 -0.107 3.854 3.960 0.002 0.000 0.681 78 G C 0.003 174.905 174.900 0.003 0.000 1.340 78 G CA -0.223 44.894 45.100 0.027 0.000 0.915 78 G HN 0.495 nan 8.290 nan 0.000 0.645 79 R N 0.121 120.619 120.500 -0.004 0.000 2.117 79 R HA -0.120 4.221 4.340 0.002 0.000 0.243 79 R C 0.975 177.293 176.300 0.030 0.000 1.143 79 R CA 2.014 58.101 56.100 -0.021 0.000 0.968 79 R CB -0.140 30.143 30.300 -0.028 0.000 0.863 79 R HN 0.502 nan 8.270 nan 0.000 0.444 80 N N -0.987 117.739 118.700 0.044 0.000 2.541 80 N HA 0.131 4.872 4.740 0.002 0.000 0.297 80 N C -0.458 175.047 175.510 -0.008 0.000 1.503 80 N CA -0.023 53.057 53.050 0.050 0.000 0.919 80 N CB 0.490 39.013 38.487 0.060 0.000 1.305 80 N HN 0.133 nan 8.380 nan 0.000 0.501 81 c N 1.228 119.826 118.600 -0.003 0.000 3.893 81 c HA -0.174 4.397 4.570 0.002 0.000 0.292 81 c C 2.009 176.058 174.090 -0.068 0.000 1.490 81 c CA 0.826 57.149 56.329 -0.009 0.000 2.043 81 c CB -1.972 40.519 42.510 -0.033 0.000 1.291 81 c HN 0.631 nan 8.230 nan 0.000 0.711 82 E N 0.241 120.428 120.200 -0.023 0.000 2.516 82 E HA -0.055 4.296 4.350 0.002 0.000 0.199 82 E C 0.396 177.042 176.600 0.076 0.000 1.069 82 E CA 0.938 57.329 56.400 -0.015 0.000 0.876 82 E CB 0.086 29.793 29.700 0.013 0.000 0.843 82 E HN 0.721 nan 8.360 nan 0.000 0.530 83 T N 0.138 114.775 114.554 0.139 0.000 2.907 83 T HA 0.433 4.784 4.350 0.002 0.000 0.290 83 T C -1.284 173.644 174.700 0.379 0.000 1.066 83 T CA -0.679 61.588 62.100 0.278 0.000 1.012 83 T CB 1.181 70.158 68.868 0.181 0.000 1.184 83 T HN 0.141 nan 8.240 nan 0.000 0.522 84 H N 1.113 120.316 119.070 0.221 0.000 2.476 84 H HA 0.406 4.963 4.556 0.002 0.000 0.328 84 H C -0.094 175.235 175.328 0.001 0.000 1.073 84 H CA -1.251 54.859 56.048 0.104 0.000 1.229 84 H CB 0.773 30.574 29.762 0.064 0.000 1.432 84 H HN 0.277 nan 8.280 nan 0.000 0.477 85 K N 1.449 121.849 120.400 0.001 0.000 1.981 85 K HA -0.036 4.285 4.320 0.002 0.000 0.220 85 K C -0.274 176.326 176.600 0.000 0.000 1.176 85 K CA -0.094 56.189 56.287 -0.006 0.000 1.181 85 K CB -0.607 31.860 32.500 -0.056 0.000 1.218 85 K HN 0.466 nan 8.250 nan 0.000 0.260 86 D N 2.481 122.896 120.400 0.026 0.000 2.426 86 D HA -0.127 4.514 4.640 0.002 0.000 0.261 86 D C 0.052 176.354 176.300 0.004 0.000 1.245 86 D CA 0.327 54.335 54.000 0.013 0.000 0.917 86 D CB 0.505 41.315 40.800 0.018 0.000 1.123 86 D HN 0.577 nan 8.370 nan 0.000 0.508 87 D N 2.585 122.981 120.400 -0.006 0.000 2.178 87 D HA -0.195 4.446 4.640 0.002 0.000 0.201 87 D C 0.963 177.261 176.300 -0.003 0.000 0.980 87 D CA 0.852 54.848 54.000 -0.007 0.000 0.842 87 D CB 0.411 41.204 40.800 -0.012 0.000 0.948 87 D HN 0.671 nan 8.370 nan 0.000 0.472 88 Q N 0.396 120.195 119.800 -0.003 0.000 2.286 88 Q HA 0.158 4.499 4.340 0.002 0.000 0.281 88 Q C 0.654 176.654 176.000 -0.000 0.000 0.897 88 Q CA -0.106 55.696 55.803 -0.003 0.000 1.023 88 Q CB 0.471 29.207 28.738 -0.004 0.000 1.151 88 Q HN 0.027 nan 8.270 nan 0.000 0.445 89 L N 0.165 121.390 121.223 0.003 0.000 2.769 89 L HA 0.477 4.818 4.340 0.002 0.000 0.240 89 L C -0.549 176.323 176.870 0.003 0.000 1.163 89 L CA -0.398 54.446 54.840 0.006 0.000 0.962 89 L CB 0.312 42.379 42.059 0.015 0.000 1.258 89 L HN 0.347 nan 8.230 nan 0.000 0.513 90 I N -0.950 119.619 120.570 -0.002 0.000 2.575 90 I HA -0.021 4.150 4.170 0.002 0.000 0.285 90 I C 1.769 177.879 176.117 -0.011 0.000 1.085 90 I CA -0.129 61.165 61.300 -0.009 0.000 1.403 90 I CB 0.945 38.938 38.000 -0.010 0.000 1.409 90 I HN 0.195 nan 8.210 nan 0.000 0.557 91 c N 3.905 122.494 118.600 -0.018 0.000 2.347 91 c HA -0.230 4.341 4.570 0.002 0.000 0.270 91 c C 2.665 176.749 174.090 -0.011 0.000 1.145 91 c CA 1.371 57.691 56.329 -0.015 0.000 1.802 91 c CB -0.778 41.718 42.510 -0.023 0.000 2.084 91 c HN 0.799 nan 8.230 nan 0.000 0.446 92 V N 1.369 121.276 119.914 -0.012 0.000 2.688 92 V HA -0.142 3.979 4.120 0.002 0.000 0.256 92 V C 0.773 176.862 176.094 -0.009 0.000 1.084 92 V CA 1.967 64.261 62.300 -0.009 0.000 1.103 92 V CB -0.592 31.226 31.823 -0.009 0.000 0.688 92 V HN 0.680 nan 8.190 nan 0.000 0.480 93 N N 1.192 119.887 118.700 -0.009 0.000 2.558 93 N HA 0.162 4.903 4.740 0.002 0.000 0.233 93 N C 0.216 175.720 175.510 -0.009 0.000 1.038 93 N CA -0.025 53.020 53.050 -0.008 0.000 0.934 93 N CB 0.194 38.677 38.487 -0.007 0.000 1.175 93 N HN 0.269 nan 8.380 nan 0.000 0.512 94 E N 1.777 121.970 120.200 -0.011 0.000 2.971 94 E HA -0.335 4.016 4.350 0.002 0.000 0.278 94 E C -0.347 176.243 176.600 -0.016 0.000 1.009 94 E CA 0.663 57.055 56.400 -0.014 0.000 0.862 94 E CB -1.958 27.735 29.700 -0.012 0.000 1.436 94 E HN 0.902 nan 8.360 nan 0.000 0.434 95 N N -0.512 118.179 118.700 -0.015 0.000 2.740 95 N HA -0.243 4.498 4.740 0.002 0.000 0.248 95 N C 0.672 176.176 175.510 -0.010 0.000 1.062 95 N CA 2.227 55.268 53.050 -0.015 0.000 0.704 95 N CB -1.213 37.257 38.487 -0.028 0.000 0.968 95 N HN 0.750 nan 8.380 nan 0.000 0.547 96 G N -1.313 107.483 108.800 -0.006 0.000 2.280 96 G HA2 -0.092 3.869 3.960 0.002 0.000 0.282 96 G HA3 -0.092 3.869 3.960 0.002 0.000 0.282 96 G C 1.609 176.509 174.900 0.001 0.000 1.000 96 G CA 1.284 46.383 45.100 -0.001 0.000 0.751 96 G HN 1.832 nan 8.290 nan 0.000 0.515 97 G N -2.396 106.401 108.800 -0.006 0.000 2.225 97 G HA2 -0.256 3.705 3.960 0.002 0.000 0.254 97 G HA3 -0.256 3.705 3.960 0.002 0.000 0.254 97 G C 0.890 175.784 174.900 -0.010 0.000 0.988 97 G CA 0.565 45.661 45.100 -0.007 0.000 0.625 97 G HN 1.577 nan 8.290 nan 0.000 0.527 98 c N 1.617 120.212 118.600 -0.008 0.000 2.523 98 c HA 0.306 4.877 4.570 0.002 0.000 0.406 98 c C 2.106 176.171 174.090 -0.041 0.000 1.449 98 c CA 0.978 57.301 56.329 -0.011 0.000 1.588 98 c CB 0.304 42.815 42.510 0.001 0.000 2.514 98 c HN 0.718 nan 8.230 nan 0.000 0.606 99 E N 1.889 122.061 120.200 -0.047 0.000 2.106 99 E HA -0.170 4.181 4.350 0.002 0.000 0.192 99 E C 1.567 178.079 176.600 -0.147 0.000 0.984 99 E CA 1.418 57.771 56.400 -0.079 0.000 0.806 99 E CB 0.189 29.850 29.700 -0.065 0.000 0.750 99 E HN 0.862 nan 8.360 nan 0.000 0.458 100 Q N -1.532 118.164 119.800 -0.173 0.000 2.435 100 Q HA 0.161 4.502 4.340 0.002 0.000 0.180 100 Q C -0.208 175.523 176.000 -0.447 0.000 0.699 100 Q CA 0.000 55.586 55.803 -0.361 0.000 0.805 100 Q CB 0.610 29.133 28.738 -0.358 0.000 1.157 100 Q HN 0.105 nan 8.270 nan 0.000 0.570 101 Y N -0.562 119.723 120.300 -0.025 0.000 2.549 101 Y HA 0.510 5.061 4.550 0.001 0.000 0.339 101 Y C -0.439 175.454 175.900 -0.012 0.000 1.053 101 Y CA -1.157 56.935 58.100 -0.013 0.000 1.105 101 Y CB 2.007 40.466 38.460 -0.001 0.000 1.258 101 Y HN 0.237 nan 8.280 nan 0.000 0.478 102 c N 0.960 119.663 118.600 0.172 0.000 2.783 102 c HA 0.854 5.425 4.570 0.002 0.000 0.312 102 c C -1.013 173.091 174.090 0.022 0.000 1.182 102 c CA -0.249 56.123 56.329 0.071 0.000 1.432 102 c CB 0.768 43.297 42.510 0.032 0.000 1.933 102 c HN 0.790 nan 8.230 nan 0.000 0.473 103 S N 3.180 118.855 115.700 -0.041 0.000 2.547 103 S HA 0.582 5.053 4.470 0.002 0.000 0.281 103 S C -1.462 172.902 174.600 -0.392 0.000 1.118 103 S CA -0.388 57.709 58.200 -0.172 0.000 0.947 103 S CB 1.345 64.454 63.200 -0.153 0.000 1.053 103 S HN 0.850 nan 8.310 nan 0.000 0.482 104 D N 2.159 122.327 120.400 -0.387 0.000 2.225 104 D HA 0.366 5.007 4.640 0.002 0.000 0.249 104 D C -0.577 175.396 176.300 -0.545 0.000 1.052 104 D CA -0.042 53.742 54.000 -0.360 0.000 0.909 104 D CB 0.635 41.346 40.800 -0.148 0.000 1.186 104 D HN 0.490 nan 8.370 nan 0.000 0.431 105 H N 0.194 119.269 119.070 0.009 0.000 3.078 105 H HA 0.117 4.675 4.556 0.003 0.000 0.319 105 H C -0.198 175.135 175.328 0.008 0.000 0.995 105 H CA -0.463 55.589 56.048 0.007 0.000 1.417 105 H CB 1.080 30.846 29.762 0.006 0.000 1.598 105 H HN 0.208 nan 8.280 nan 0.000 0.515 106 T N 1.688 116.301 114.554 0.098 0.000 2.656 106 T HA 0.107 4.458 4.350 0.002 0.000 0.263 106 T C 1.344 176.085 174.700 0.068 0.000 1.017 106 T CA 1.739 63.876 62.100 0.061 0.000 1.216 106 T CB -0.603 68.291 68.868 0.043 0.000 0.989 106 T HN 0.981 nan 8.240 nan 0.000 0.507 107 G N 3.501 112.335 108.800 0.056 0.000 2.157 107 G HA2 -0.192 3.769 3.960 0.002 0.000 0.248 107 G HA3 -0.192 3.769 3.960 0.002 0.000 0.248 107 G C 0.150 175.083 174.900 0.054 0.000 0.979 107 G CA 0.155 45.285 45.100 0.050 0.000 0.650 107 G HN 1.103 nan 8.290 nan 0.000 0.529 108 T N -0.253 114.350 114.554 0.080 0.000 2.956 108 T HA 0.507 4.858 4.350 0.002 0.000 0.312 108 T C -0.167 174.597 174.700 0.106 0.000 1.151 108 T CA -0.398 61.749 62.100 0.079 0.000 1.024 108 T CB 2.340 71.242 68.868 0.058 0.000 1.140 108 T HN 0.560 nan 8.240 nan 0.000 0.473 109 K N 2.503 122.952 120.400 0.082 0.000 2.484 109 K HA 0.084 4.405 4.320 0.002 0.000 0.280 109 K C 0.545 177.217 176.600 0.121 0.000 1.013 109 K CA -0.432 55.902 56.287 0.079 0.000 1.029 109 K CB 0.508 33.046 32.500 0.064 0.000 0.902 109 K HN 0.606 nan 8.250 nan 0.000 0.481 110 R N 2.155 122.706 120.500 0.085 0.000 2.697 110 R HA -0.008 4.333 4.340 0.002 0.000 0.265 110 R C -0.652 175.715 176.300 0.112 0.000 1.009 110 R CA 0.201 56.344 56.100 0.072 0.000 1.099 110 R CB 0.160 30.463 30.300 0.005 0.000 0.965 110 R HN 0.607 nan 8.270 nan 0.000 0.428 111 S N 1.092 116.882 115.700 0.150 0.000 2.532 111 S HA 0.621 5.092 4.470 0.002 0.000 0.301 111 S C -0.336 174.323 174.600 0.099 0.000 1.083 111 S CA -1.038 57.247 58.200 0.141 0.000 1.025 111 S CB 1.175 64.495 63.200 0.201 0.000 1.056 111 S HN 0.673 nan 8.310 nan 0.000 0.494 112 c N 2.176 120.826 118.600 0.082 0.000 2.365 112 c HA 0.792 5.363 4.570 0.002 0.000 0.349 112 c C 0.835 174.983 174.090 0.096 0.000 1.191 112 c CA -0.727 55.649 56.329 0.079 0.000 2.114 112 c CB 0.755 43.298 42.510 0.056 0.000 2.367 112 c HN 0.997 nan 8.230 nan 0.000 0.530 113 R N 0.640 121.217 120.500 0.129 0.000 3.121 113 R HA 0.846 5.187 4.340 0.002 0.000 0.242 113 R C -1.244 175.174 176.300 0.196 0.000 1.402 113 R CA -0.502 55.681 56.100 0.139 0.000 1.042 113 R CB 0.656 31.024 30.300 0.114 0.000 1.410 113 R HN 0.662 nan 8.270 nan 0.000 0.494 114 c N -0.900 117.830 118.600 0.217 0.000 3.259 114 c HA 0.499 5.070 4.570 0.002 0.000 0.328 114 c C -0.589 173.717 174.090 0.361 0.000 1.425 114 c CA -0.700 55.794 56.329 0.275 0.000 1.465 114 c CB 1.779 44.419 42.510 0.215 0.000 1.890 114 c HN 0.713 nan 8.230 nan 0.000 0.450 115 H N 0.701 119.945 119.070 0.290 0.000 2.525 115 H HA 0.409 4.966 4.556 0.002 0.000 0.340 115 H C -0.218 175.309 175.328 0.332 0.000 1.168 115 H CA -0.007 56.233 56.048 0.320 0.000 1.247 115 H CB 1.127 31.093 29.762 0.340 0.000 1.568 115 H HN 0.704 nan 8.280 nan 0.000 0.536 116 E N 0.371 120.659 120.200 0.147 0.000 2.537 116 E HA 0.068 4.419 4.350 0.002 0.000 0.269 116 E C 0.995 177.806 176.600 0.353 0.000 1.038 116 E CA 2.068 58.594 56.400 0.211 0.000 0.977 116 E CB -0.027 29.722 29.700 0.082 0.000 0.973 116 E HN 0.873 nan 8.360 nan 0.000 0.456 117 G N 1.038 109.920 108.800 0.137 0.000 2.180 117 G HA2 -0.310 3.651 3.960 0.002 0.000 0.263 117 G HA3 -0.310 3.651 3.960 0.002 0.000 0.263 117 G C -0.500 174.305 174.900 -0.160 0.000 0.989 117 G CA 0.819 45.908 45.100 -0.017 0.000 0.692 117 G HN 0.362 nan 8.290 nan 0.000 0.526 118 Y N -0.051 120.318 120.300 0.115 0.000 2.512 118 Y HA 0.629 5.180 4.550 0.001 0.000 0.348 118 Y C 0.361 176.309 175.900 0.081 0.000 0.990 118 Y CA -0.425 57.734 58.100 0.098 0.000 1.033 118 Y CB 2.511 41.051 38.460 0.133 0.000 1.259 118 Y HN 0.534 nan 8.280 nan 0.000 0.461 119 S N 1.608 117.446 115.700 0.230 0.000 2.541 119 S HA 0.607 5.078 4.470 0.002 0.000 0.280 119 S C -1.266 173.409 174.600 0.125 0.000 1.112 119 S CA -0.971 57.315 58.200 0.142 0.000 0.925 119 S CB 1.188 64.439 63.200 0.086 0.000 1.067 119 S HN 0.646 nan 8.310 nan 0.000 0.479 120 L N 2.533 123.814 121.223 0.097 0.000 2.601 120 L HA 0.080 4.421 4.340 0.002 0.000 0.277 120 L C 0.157 177.065 176.870 0.063 0.000 1.219 120 L CA -0.057 54.829 54.840 0.077 0.000 0.915 120 L CB 0.142 42.238 42.059 0.062 0.000 1.160 120 L HN 0.647 nan 8.230 nan 0.000 0.494 121 L N 3.604 124.861 121.223 0.058 0.000 2.488 121 L HA 0.404 4.745 4.340 0.002 0.000 0.249 121 L C 1.268 178.160 176.870 0.036 0.000 1.151 121 L CA 1.077 55.946 54.840 0.047 0.000 0.806 121 L CB 0.926 43.012 42.059 0.046 0.000 1.261 121 L HN 0.742 nan 8.230 nan 0.000 0.484 122 A N 0.668 123.506 122.820 0.030 0.000 1.862 122 A HA -0.291 4.030 4.320 0.002 0.000 0.217 122 A C 1.540 179.139 177.584 0.025 0.000 1.251 122 A CA 2.153 54.204 52.037 0.024 0.000 0.673 122 A CB -1.427 17.585 19.000 0.021 0.000 0.843 122 A HN 0.930 nan 8.150 nan 0.000 0.458 123 D N -1.063 119.351 120.400 0.023 0.000 2.346 123 D HA -0.090 4.551 4.640 0.002 0.000 0.202 123 D C 1.318 177.634 176.300 0.026 0.000 1.007 123 D CA 1.910 55.924 54.000 0.023 0.000 0.923 123 D CB -1.333 39.479 40.800 0.020 0.000 0.891 123 D HN 1.609 nan 8.370 nan 0.000 0.460 124 G N -0.787 108.031 108.800 0.030 0.000 2.148 124 G HA2 -0.273 3.688 3.960 0.002 0.000 0.254 124 G HA3 -0.273 3.688 3.960 0.002 0.000 0.254 124 G C 0.843 175.763 174.900 0.034 0.000 0.981 124 G CA 1.221 46.341 45.100 0.034 0.000 0.670 124 G HN 1.044 nan 8.290 nan 0.000 0.528 125 V N -4.369 115.562 119.914 0.028 0.000 3.359 125 V HA 0.550 4.671 4.120 0.002 0.000 0.270 125 V C 0.975 177.077 176.094 0.013 0.000 1.583 125 V CA 0.926 63.238 62.300 0.020 0.000 1.019 125 V CB 0.567 32.398 31.823 0.013 0.000 0.831 125 V HN 0.348 nan 8.190 nan 0.000 0.426 126 S N 0.185 115.898 115.700 0.020 0.000 2.654 126 S HA 0.675 5.146 4.470 0.002 0.000 0.283 126 S C -0.440 174.183 174.600 0.038 0.000 1.180 126 S CA -0.207 58.005 58.200 0.020 0.000 1.021 126 S CB 1.674 64.889 63.200 0.025 0.000 1.018 126 S HN 0.561 nan 8.310 nan 0.000 0.532 127 c N 1.711 120.336 118.600 0.042 0.000 2.397 127 c HA 0.710 5.281 4.570 0.002 0.000 0.325 127 c C 0.548 174.745 174.090 0.179 0.000 1.201 127 c CA -0.720 55.669 56.329 0.098 0.000 1.377 127 c CB 0.909 43.435 42.510 0.028 0.000 2.038 127 c HN 0.843 nan 8.230 nan 0.000 0.457 128 T N 4.843 119.513 114.554 0.193 0.000 2.925 128 T HA 0.661 5.012 4.350 0.002 0.000 0.285 128 T C -2.692 172.122 174.700 0.190 0.000 1.021 128 T CA -1.406 60.796 62.100 0.170 0.000 1.042 128 T CB 1.426 70.347 68.868 0.088 0.000 1.037 128 T HN 0.514 nan 8.240 nan 0.000 0.481 129 P HA 0.266 nan 4.420 nan 0.000 0.284 129 P C 0.407 177.636 177.300 -0.118 0.000 1.253 129 P CA -0.353 62.626 63.100 -0.203 0.000 0.800 129 P CB 1.011 32.485 31.700 -0.377 0.000 0.961 130 T N -1.368 113.111 114.554 -0.126 0.000 3.037 130 T HA 0.161 4.512 4.350 0.002 0.000 0.251 130 T C 0.991 175.639 174.700 -0.087 0.000 1.079 130 T CA 0.210 62.270 62.100 -0.067 0.000 1.067 130 T CB -0.480 68.373 68.868 -0.024 0.000 0.948 130 T HN 0.314 nan 8.240 nan 0.000 0.496 131 V N -0.858 118.977 119.914 -0.132 0.000 3.267 131 V HA 0.533 4.654 4.120 0.002 0.000 0.317 131 V C 1.298 177.303 176.094 -0.148 0.000 1.131 131 V CA -1.003 61.228 62.300 -0.115 0.000 1.031 131 V CB 1.775 33.547 31.823 -0.085 0.000 1.159 131 V HN 0.130 nan 8.190 nan 0.000 0.454 132 E N -0.812 119.280 120.200 -0.181 0.000 2.299 132 E HA 0.035 4.386 4.350 0.002 0.000 0.193 132 E C -0.688 175.684 176.600 -0.381 0.000 0.998 132 E CA 0.481 56.688 56.400 -0.323 0.000 0.851 132 E CB 0.296 29.721 29.700 -0.457 0.000 0.795 132 E HN 0.720 nan 8.360 nan 0.000 0.492 133 Y N 0.976 121.237 120.300 -0.064 0.000 2.541 133 Y HA 0.313 4.864 4.550 0.002 0.000 0.350 133 Y C -2.245 173.610 175.900 -0.076 0.000 1.075 133 Y CA -3.185 54.882 58.100 -0.055 0.000 1.302 133 Y CB 1.009 39.452 38.460 -0.029 0.000 1.094 133 Y HN 0.030 nan 8.280 nan 0.000 0.579 134 P HA 0.340 nan 4.420 nan 0.000 0.278 134 P C -0.156 177.169 177.300 0.041 0.000 1.258 134 P CA -0.389 62.640 63.100 -0.118 0.000 0.811 134 P CB 1.205 32.578 31.700 -0.544 0.000 1.063 135 C N -1.951 117.406 119.300 0.095 0.000 2.605 135 C HA 0.721 5.182 4.460 0.002 0.000 0.404 135 C C 1.489 176.524 174.990 0.076 0.000 1.284 135 C CA 0.492 59.545 59.018 0.058 0.000 2.199 135 C CB -0.472 27.252 27.740 -0.027 0.000 2.647 135 C HN 0.994 nan 8.230 nan 0.000 0.604 136 G N 1.669 110.484 108.800 0.025 0.000 2.148 136 G HA2 -0.179 3.782 3.960 0.002 0.000 0.254 136 G HA3 -0.179 3.782 3.960 0.002 0.000 0.254 136 G C -0.177 174.745 174.900 0.037 0.000 0.981 136 G CA 0.349 45.455 45.100 0.011 0.000 0.670 136 G HN 0.885 nan 8.290 nan 0.000 0.528 137 K N -0.209 120.228 120.400 0.060 0.000 2.345 137 K HA 0.594 4.915 4.320 0.002 0.000 0.255 137 K C -0.563 176.059 176.600 0.035 0.000 0.934 137 K CA -0.953 55.371 56.287 0.063 0.000 0.801 137 K CB 1.977 34.539 32.500 0.104 0.000 1.137 137 K HN 0.098 nan 8.250 nan 0.000 0.424 138 I N 4.899 125.483 120.570 0.022 0.000 2.312 138 I HA 0.137 4.308 4.170 0.002 0.000 0.291 138 I C -1.579 174.550 176.117 0.020 0.000 1.031 138 I CA -2.068 59.234 61.300 0.003 0.000 1.293 138 I CB 1.177 39.175 38.000 -0.004 0.000 1.403 138 I HN 0.403 nan 8.210 nan 0.000 0.484 139 P HA -0.125 nan 4.420 nan 0.000 0.217 139 P C 1.720 179.045 177.300 0.043 0.000 1.151 139 P CA 1.075 64.213 63.100 0.062 0.000 0.828 139 P CB 0.014 31.761 31.700 0.077 0.000 0.788 140 I N -3.814 116.764 120.570 0.013 0.000 2.850 140 I HA -0.129 4.042 4.170 0.002 0.000 0.266 140 I C 1.485 177.611 176.117 0.015 0.000 1.257 140 I CA 1.352 62.660 61.300 0.013 0.000 1.465 140 I CB -0.565 37.435 38.000 -0.000 0.000 1.091 140 I HN -0.137 nan 8.210 nan 0.000 0.467 141 L N 0.320 121.553 121.223 0.017 0.000 2.269 141 L HA 0.208 4.549 4.340 0.002 0.000 0.200 141 L C 1.600 178.483 176.870 0.022 0.000 1.069 141 L CA 0.105 54.954 54.840 0.016 0.000 0.804 141 L CB -0.590 41.476 42.059 0.012 0.000 0.987 141 L HN 0.178 nan 8.230 nan 0.000 0.468 142 E N 0.000 120.218 120.200 0.031 0.000 2.725 142 E HA 0.000 4.351 4.350 0.002 0.000 0.291 142 E CA 0.000 56.419 56.400 0.032 0.000 0.976 142 E CB 0.000 29.726 29.700 0.043 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440