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 2ak7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVQQKVEVRL KTGLQARPAA LFVQEANRFT SDVFLEKDGK KVNAKXIMGL DATA SEQUENCE MSLAVSTGTE VTLIAQGEDE QEALEKLAAY VQEEVL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 V N -0.772 119.142 119.914 0.000 0.000 3.078 2 V HA 0.971 5.091 4.120 -0.000 0.000 0.311 2 V C -1.381 174.713 176.094 0.000 0.000 1.138 2 V CA -0.271 62.029 62.300 0.000 0.000 1.007 2 V CB 1.843 33.666 31.823 0.000 0.000 1.045 2 V HN 1.264 nan 8.190 nan 0.000 0.432 3 Q N 1.180 120.980 119.800 0.000 0.000 2.534 3 Q HA 0.738 5.077 4.340 -0.000 0.000 0.290 3 Q C -1.596 174.404 176.000 0.000 0.000 0.991 3 Q CA -0.881 54.922 55.803 0.000 0.000 0.783 3 Q CB 2.714 31.452 28.738 0.000 0.000 1.470 3 Q HN 0.886 nan 8.270 nan 0.000 0.406 4 Q N 0.703 120.503 119.800 0.000 0.000 2.327 4 Q HA 0.335 4.675 4.340 -0.000 0.000 0.265 4 Q C -1.704 174.296 176.000 -0.000 0.000 0.993 4 Q CA -0.596 55.207 55.803 -0.000 0.000 0.885 4 Q CB 2.394 31.132 28.738 -0.000 0.000 1.379 4 Q HN 0.599 nan 8.270 nan 0.000 0.408 5 K N 2.162 122.562 120.400 -0.000 0.000 2.276 5 K HA 0.407 4.727 4.320 -0.000 0.000 0.283 5 K C -0.311 176.289 176.600 -0.000 0.000 1.044 5 K CA -0.238 56.049 56.287 -0.000 0.000 0.944 5 K CB 1.034 33.534 32.500 -0.000 0.000 1.012 5 K HN 0.456 nan 8.250 nan 0.000 0.472 6 V N -0.578 119.336 119.914 -0.001 0.000 3.040 6 V HA 0.432 4.552 4.120 -0.000 0.000 0.312 6 V C -0.700 175.394 176.094 -0.001 0.000 1.115 6 V CA -1.106 61.193 62.300 -0.001 0.000 0.998 6 V CB 1.915 33.737 31.823 -0.001 0.000 1.042 6 V HN 0.790 nan 8.190 nan 0.000 0.433 7 E N 1.475 121.674 120.200 -0.001 0.000 2.146 7 E HA 0.511 4.861 4.350 -0.000 0.000 0.282 7 E C -1.021 175.578 176.600 -0.001 0.000 0.989 7 E CA -0.730 55.669 56.400 -0.001 0.000 0.799 7 E CB 1.902 31.601 29.700 -0.001 0.000 1.088 7 E HN 0.713 nan 8.360 nan 0.000 0.397 8 V N 6.669 126.582 119.914 -0.002 0.000 2.421 8 V HA 0.053 4.173 4.120 -0.000 0.000 0.271 8 V C 1.243 177.336 176.094 -0.002 0.000 1.031 8 V CA 0.485 62.784 62.300 -0.002 0.000 1.032 8 V CB 0.374 32.196 31.823 -0.002 0.000 1.009 8 V HN 0.733 nan 8.190 nan 0.000 0.477 9 R N 3.409 123.908 120.500 -0.002 0.000 2.397 9 R HA 0.316 4.656 4.340 -0.000 0.000 0.241 9 R C 0.215 176.514 176.300 -0.002 0.000 0.914 9 R CA -0.209 55.890 56.100 -0.002 0.000 1.071 9 R CB 0.335 30.634 30.300 -0.002 0.000 1.116 9 R HN 0.524 nan 8.270 nan 0.000 0.524 10 L N 1.651 122.873 121.223 -0.002 0.000 2.473 10 L HA 0.107 4.447 4.340 -0.000 0.000 0.268 10 L C 0.567 177.436 176.870 -0.002 0.000 1.215 10 L CA 0.063 54.902 54.840 -0.002 0.000 0.823 10 L CB 0.294 42.353 42.059 -0.001 0.000 1.099 10 L HN -0.147 nan 8.230 nan 0.000 0.483 11 K N 0.824 121.223 120.400 -0.003 0.000 2.326 11 K HA 0.215 4.535 4.320 -0.000 0.000 0.275 11 K C -0.051 176.547 176.600 -0.004 0.000 1.018 11 K CA -0.118 56.167 56.287 -0.004 0.000 0.962 11 K CB 0.790 33.288 32.500 -0.003 0.000 0.953 11 K HN 0.710 nan 8.250 nan 0.000 0.475 12 T N -1.264 113.287 114.554 -0.005 0.000 2.930 12 T HA 0.795 5.145 4.350 -0.000 0.000 0.290 12 T C 0.090 174.785 174.700 -0.009 0.000 1.052 12 T CA -0.918 61.178 62.100 -0.006 0.000 1.017 12 T CB 2.140 71.005 68.868 -0.006 0.000 1.137 12 T HN 0.640 nan 8.240 nan 0.000 0.511 13 G N 0.181 108.975 108.800 -0.010 0.000 2.645 13 G HA2 0.551 4.511 3.960 -0.000 0.000 0.292 13 G HA3 0.551 4.511 3.960 -0.000 0.000 0.292 13 G C -1.166 173.725 174.900 -0.015 0.000 1.415 13 G CA -1.278 43.813 45.100 -0.015 0.000 0.785 13 G HN 0.939 nan 8.290 nan 0.000 0.483 14 L N 1.070 122.279 121.223 -0.023 0.000 2.559 14 L HA 0.064 4.404 4.340 -0.000 0.000 0.282 14 L C 1.090 177.960 176.870 -0.001 0.000 1.232 14 L CA 0.126 54.956 54.840 -0.016 0.000 0.885 14 L CB 0.276 42.316 42.059 -0.032 0.000 1.131 14 L HN 0.487 nan 8.230 nan 0.000 0.498 15 Q N 1.428 121.234 119.800 0.011 0.000 2.417 15 Q HA 0.114 4.454 4.340 -0.000 0.000 0.241 15 Q C 1.121 177.138 176.000 0.028 0.000 1.008 15 Q CA 0.102 55.915 55.803 0.017 0.000 0.901 15 Q CB 0.960 29.710 28.738 0.019 0.000 1.259 15 Q HN 0.829 nan 8.270 nan 0.000 0.489 16 A N 1.891 124.726 122.820 0.025 0.000 1.884 16 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 16 A C 2.012 179.624 177.584 0.047 0.000 1.197 16 A CA 2.165 54.220 52.037 0.030 0.000 0.637 16 A CB -0.398 18.616 19.000 0.022 0.000 0.827 16 A HN 0.697 nan 8.150 nan 0.000 0.450 17 R N 0.206 120.737 120.500 0.052 0.000 2.070 17 R HA -0.042 4.298 4.340 -0.000 0.000 0.233 17 R C -0.895 175.475 176.300 0.116 0.000 1.137 17 R CA 1.935 58.077 56.100 0.069 0.000 0.945 17 R CB -1.654 28.682 30.300 0.059 0.000 0.845 17 R HN 0.410 nan 8.270 nan 0.000 0.430 18 P HA -0.051 nan 4.420 nan 0.000 0.218 18 P C 0.652 178.131 177.300 0.298 0.000 1.148 18 P CA 1.911 65.157 63.100 0.243 0.000 0.822 18 P CB -0.146 31.642 31.700 0.147 0.000 0.784 19 A N 0.008 122.927 122.820 0.164 0.000 1.898 19 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 19 A C 2.316 179.985 177.584 0.141 0.000 1.181 19 A CA 1.883 53.995 52.037 0.124 0.000 0.620 19 A CB -1.552 17.469 19.000 0.036 0.000 0.819 19 A HN 0.183 nan 8.150 nan 0.000 0.442 20 A N -0.264 122.617 122.820 0.102 0.000 1.933 20 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 20 A C 2.131 179.748 177.584 0.056 0.000 1.175 20 A CA 1.453 53.532 52.037 0.070 0.000 0.628 20 A CB -0.552 18.477 19.000 0.048 0.000 0.814 20 A HN 0.465 nan 8.150 nan 0.000 0.444 21 L N -2.114 119.150 121.223 0.068 0.000 2.156 21 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 21 L C 2.418 179.135 176.870 -0.256 0.000 1.095 21 L CA 1.081 55.898 54.840 -0.038 0.000 0.770 21 L CB -0.464 41.630 42.059 0.058 0.000 0.914 21 L HN 0.511 nan 8.230 nan 0.000 0.439 22 F N 0.469 120.220 119.950 -0.330 0.000 2.102 22 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 22 F C 2.222 177.887 175.800 -0.225 0.000 1.105 22 F CA 1.508 59.243 58.000 -0.442 0.000 1.239 22 F CB -0.290 38.706 39.000 -0.006 0.000 0.991 22 F HN -0.261 nan 8.300 nan 0.000 0.474 23 V N 0.548 120.597 119.914 0.225 0.000 2.407 23 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 23 V C 2.339 178.415 176.094 -0.029 0.000 1.055 23 V CA 2.148 64.530 62.300 0.136 0.000 1.049 23 V CB -0.830 31.064 31.823 0.118 0.000 0.662 23 V HN 0.410 nan 8.190 nan 0.000 0.455 24 Q N -0.350 119.408 119.800 -0.071 0.000 2.124 24 Q HA -0.285 4.055 4.340 -0.000 0.000 0.202 24 Q C 2.328 178.237 176.000 -0.152 0.000 0.977 24 Q CA 2.021 57.766 55.803 -0.098 0.000 0.850 24 Q CB -0.115 28.570 28.738 -0.089 0.000 0.901 24 Q HN 0.748 nan 8.270 nan 0.000 0.429 25 E N 0.250 120.306 120.200 -0.241 0.000 2.072 25 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 25 E C 1.853 178.367 176.600 -0.143 0.000 0.985 25 E CA 0.947 57.196 56.400 -0.251 0.000 0.801 25 E CB -0.046 29.405 29.700 -0.415 0.000 0.750 25 E HN 0.336 nan 8.360 nan 0.000 0.452 26 A N 0.879 123.582 122.820 -0.194 0.000 1.972 26 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 26 A C 1.802 179.415 177.584 0.048 0.000 1.169 26 A CA 1.608 53.629 52.037 -0.028 0.000 0.635 26 A CB -0.787 18.162 19.000 -0.085 0.000 0.810 26 A HN 0.375 nan 8.150 nan 0.000 0.446 27 N N -0.679 117.995 118.700 -0.043 0.000 2.443 27 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 27 N C 1.554 176.989 175.510 -0.124 0.000 1.037 27 N CA 0.563 53.578 53.050 -0.058 0.000 0.896 27 N CB -0.128 38.320 38.487 -0.065 0.000 0.959 27 N HN 0.454 nan 8.380 nan 0.000 0.442 28 R N -0.186 120.165 120.500 -0.247 0.000 2.316 28 R HA 0.042 4.382 4.340 -0.000 0.000 0.202 28 R C -0.384 175.519 176.300 -0.661 0.000 1.029 28 R CA 0.508 56.321 56.100 -0.479 0.000 1.018 28 R CB 0.087 29.983 30.300 -0.674 0.000 0.888 28 R HN 0.099 nan 8.270 nan 0.000 0.471 29 F N -1.181 118.724 119.950 -0.075 0.000 2.538 29 F HA 0.152 4.679 4.527 -0.000 0.000 0.325 29 F C 1.681 177.452 175.800 -0.048 0.000 1.066 29 F CA -0.937 57.028 58.000 -0.059 0.000 0.946 29 F CB 1.574 40.533 39.000 -0.067 0.000 1.199 29 F HN -0.169 nan 8.300 nan 0.000 0.473 30 T N -2.988 111.658 114.554 0.154 0.000 3.043 30 T HA 0.028 4.378 4.350 -0.000 0.000 0.263 30 T C 0.821 175.566 174.700 0.074 0.000 1.094 30 T CA 0.209 62.356 62.100 0.078 0.000 1.127 30 T CB -0.283 68.619 68.868 0.056 0.000 0.905 30 T HN 0.325 nan 8.240 nan 0.000 0.490 31 S N 2.328 118.086 115.700 0.096 0.000 2.568 31 S HA 0.182 4.652 4.470 -0.000 0.000 0.282 31 S C -0.029 174.582 174.600 0.019 0.000 1.338 31 S CA -0.424 57.807 58.200 0.052 0.000 1.045 31 S CB 0.253 63.465 63.200 0.020 0.000 0.873 31 S HN 0.420 nan 8.310 nan 0.000 0.516 32 D N 1.255 121.662 120.400 0.013 0.000 2.304 32 D HA 0.445 5.085 4.640 -0.000 0.000 0.247 32 D C -0.436 175.766 176.300 -0.164 0.000 1.089 32 D CA -0.037 53.905 54.000 -0.096 0.000 0.910 32 D CB 1.163 41.967 40.800 0.005 0.000 1.199 32 D HN 0.137 nan 8.370 nan 0.000 0.426 33 V N 2.296 121.959 119.914 -0.419 0.000 2.789 33 V HA 0.549 4.669 4.120 -0.000 0.000 0.311 33 V C -0.718 175.035 176.094 -0.568 0.000 1.073 33 V CA -0.750 61.396 62.300 -0.256 0.000 0.921 33 V CB 1.510 33.321 31.823 -0.020 0.000 1.009 33 V HN 0.359 nan 8.190 nan 0.000 0.426 34 F N 2.861 122.858 119.950 0.078 0.000 2.629 34 F HA 0.705 5.232 4.527 0.000 0.000 0.316 34 F C -0.414 175.405 175.800 0.032 0.000 1.081 34 F CA -0.829 57.198 58.000 0.044 0.000 0.954 34 F CB 1.853 40.868 39.000 0.025 0.000 1.337 34 F HN 0.149 nan 8.300 nan 0.000 0.474 35 L N 1.405 122.741 121.223 0.188 0.000 2.386 35 L HA 0.558 4.898 4.340 -0.000 0.000 0.271 35 L C -1.069 175.847 176.870 0.076 0.000 0.993 35 L CA -0.489 54.399 54.840 0.080 0.000 0.819 35 L CB 2.312 44.352 42.059 -0.032 0.000 1.294 35 L HN 0.723 nan 8.230 nan 0.000 0.414 36 E N 3.789 124.020 120.200 0.050 0.000 2.293 36 E HA 0.439 4.789 4.350 -0.000 0.000 0.270 36 E C -1.518 175.090 176.600 0.013 0.000 0.879 36 E CA -0.752 55.665 56.400 0.028 0.000 0.756 36 E CB 2.268 31.980 29.700 0.019 0.000 1.208 36 E HN 0.208 nan 8.360 nan 0.000 0.428 37 K N 3.249 123.653 120.400 0.005 0.000 2.565 37 K HA 0.144 4.464 4.320 -0.000 0.000 0.251 37 K C -1.573 175.026 176.600 -0.002 0.000 0.956 37 K CA -0.403 55.885 56.287 0.001 0.000 0.809 37 K CB 1.229 33.727 32.500 -0.002 0.000 1.267 37 K HN 0.721 nan 8.250 nan 0.000 0.438 38 D N 2.733 123.131 120.400 -0.003 0.000 2.740 38 D HA -0.206 4.434 4.640 -0.000 0.000 0.231 38 D C 0.732 177.029 176.300 -0.005 0.000 1.194 38 D CA 1.952 55.950 54.000 -0.004 0.000 0.673 38 D CB -0.996 39.802 40.800 -0.004 0.000 0.995 38 D HN 1.051 nan 8.370 nan 0.000 0.411 39 G N -0.723 108.072 108.800 -0.007 0.000 2.184 39 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.264 39 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.264 39 G C 0.371 175.265 174.900 -0.010 0.000 0.975 39 G CA 0.923 46.017 45.100 -0.010 0.000 0.642 39 G HN 0.622 nan 8.290 nan 0.000 0.536 40 K N 0.566 120.963 120.400 -0.006 0.000 2.244 40 K HA 0.707 5.027 4.320 -0.000 0.000 0.260 40 K C -0.344 176.259 176.600 0.004 0.000 0.951 40 K CA -0.963 55.323 56.287 -0.002 0.000 0.826 40 K CB 1.140 33.640 32.500 0.001 0.000 1.108 40 K HN 0.211 nan 8.250 nan 0.000 0.433 41 K N 3.527 123.933 120.400 0.009 0.000 2.324 41 K HA 0.585 4.905 4.320 -0.000 0.000 0.253 41 K C -1.180 175.466 176.600 0.078 0.000 0.932 41 K CA -0.913 55.393 56.287 0.032 0.000 0.799 41 K CB 1.403 33.891 32.500 -0.020 0.000 1.154 41 K HN 0.472 nan 8.250 nan 0.000 0.425 42 V N 0.407 120.396 119.914 0.126 0.000 3.001 42 V HA 0.518 4.638 4.120 -0.000 0.000 0.314 42 V C -0.757 175.469 176.094 0.221 0.000 1.099 42 V CA -1.157 61.222 62.300 0.132 0.000 0.989 42 V CB 1.690 33.541 31.823 0.046 0.000 1.040 42 V HN 0.864 nan 8.190 nan 0.000 0.434 43 N N 2.432 121.223 118.700 0.153 0.000 2.405 43 N HA 0.364 5.104 4.740 -0.000 0.000 0.260 43 N C 0.842 176.302 175.510 -0.083 0.000 1.152 43 N CA 0.401 53.447 53.050 -0.008 0.000 0.948 43 N CB 1.397 39.879 38.487 -0.008 0.000 1.111 43 N HN 1.048 nan 8.380 nan 0.000 0.485 44 A N 3.963 126.697 122.820 -0.143 0.000 2.239 44 A HA 0.004 4.324 4.320 -0.000 0.000 0.209 44 A C 0.972 178.591 177.584 0.058 0.000 1.171 44 A CA 0.779 52.777 52.037 -0.065 0.000 0.768 44 A CB -0.124 18.897 19.000 0.035 0.000 0.790 44 A HN 0.648 nan 8.150 nan 0.000 0.478 48 M N 1.461 121.060 119.600 -0.001 0.000 2.159 48 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 48 M C 2.199 178.496 176.300 -0.006 0.000 1.063 48 M CA 2.542 57.841 55.300 -0.002 0.000 1.110 48 M CB -0.596 32.005 32.600 0.002 0.000 1.374 48 M HN 0.516 nan 8.290 nan 0.000 0.411 49 G N 0.517 109.313 108.800 -0.006 0.000 2.421 49 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 49 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 49 G C 1.388 176.275 174.900 -0.021 0.000 1.171 49 G CA 0.542 45.639 45.100 -0.004 0.000 0.775 49 G HN 0.308 nan 8.290 nan 0.000 0.543 50 L N 0.579 121.774 121.223 -0.047 0.000 2.042 50 L HA 0.038 4.378 4.340 -0.000 0.000 0.210 50 L C 2.829 179.654 176.870 -0.075 0.000 1.076 50 L CA 1.720 56.502 54.840 -0.097 0.000 0.749 50 L CB -0.379 41.585 42.059 -0.159 0.000 0.893 50 L HN 0.247 nan 8.230 nan 0.000 0.432 51 M N -1.224 118.348 119.600 -0.046 0.000 2.460 51 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 51 M C 2.081 178.368 176.300 -0.022 0.000 1.071 51 M CA 1.341 56.623 55.300 -0.030 0.000 1.096 51 M CB -0.390 32.201 32.600 -0.015 0.000 1.408 51 M HN 0.525 nan 8.290 nan 0.000 0.463 52 S N 0.135 115.824 115.700 -0.019 0.000 2.489 52 S HA 0.023 4.493 4.470 -0.000 0.000 0.228 52 S C 0.648 175.241 174.600 -0.011 0.000 0.995 52 S CA -0.162 58.031 58.200 -0.010 0.000 0.934 52 S CB -0.349 62.849 63.200 -0.003 0.000 0.771 52 S HN 0.355 nan 8.310 nan 0.000 0.522 53 L N 2.990 124.202 121.223 -0.019 0.000 2.410 53 L HA 0.512 4.852 4.340 -0.000 0.000 0.273 53 L C 0.359 177.219 176.870 -0.017 0.000 1.144 53 L CA -0.271 54.559 54.840 -0.017 0.000 0.863 53 L CB 0.183 42.227 42.059 -0.025 0.000 1.140 53 L HN 0.278 nan 8.230 nan 0.000 0.463 54 A N 5.939 128.752 122.820 -0.012 0.000 2.473 54 A HA 0.512 4.832 4.320 -0.000 0.000 0.282 54 A C -0.431 177.145 177.584 -0.012 0.000 1.163 54 A CA -0.134 51.897 52.037 -0.010 0.000 0.827 54 A CB -0.532 18.464 19.000 -0.007 0.000 1.098 54 A HN 0.549 nan 8.150 nan 0.000 0.515 55 V N 2.303 122.208 119.914 -0.015 0.000 2.925 55 V HA 0.616 4.736 4.120 -0.000 0.000 0.311 55 V C 0.034 176.120 176.094 -0.014 0.000 1.104 55 V CA -0.517 61.773 62.300 -0.016 0.000 0.954 55 V CB 2.580 34.389 31.823 -0.024 0.000 1.022 55 V HN 0.830 nan 8.190 nan 0.000 0.427 56 S N 0.837 116.529 115.700 -0.012 0.000 2.542 56 S HA 0.513 4.983 4.470 -0.000 0.000 0.293 56 S C -0.255 174.338 174.600 -0.012 0.000 1.089 56 S CA -0.569 57.624 58.200 -0.011 0.000 0.961 56 S CB 1.972 65.167 63.200 -0.008 0.000 1.062 56 S HN 0.789 nan 8.310 nan 0.000 0.483 57 T N 2.155 116.701 114.554 -0.013 0.000 2.908 57 T HA 0.406 4.756 4.350 -0.000 0.000 0.301 57 T C 1.401 176.093 174.700 -0.013 0.000 1.019 57 T CA 1.339 63.430 62.100 -0.015 0.000 1.152 57 T CB 0.188 69.046 68.868 -0.015 0.000 0.966 57 T HN 1.162 nan 8.240 nan 0.000 0.540 58 G N 2.529 111.321 108.800 -0.013 0.000 2.213 58 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 58 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 58 G C 0.449 175.345 174.900 -0.008 0.000 0.991 58 G CA 0.193 45.287 45.100 -0.010 0.000 0.629 58 G HN 0.935 nan 8.290 nan 0.000 0.517 59 T N 1.062 115.611 114.554 -0.008 0.000 2.874 59 T HA 0.530 4.880 4.350 -0.000 0.000 0.281 59 T C -0.094 174.604 174.700 -0.004 0.000 0.994 59 T CA -0.216 61.881 62.100 -0.006 0.000 1.015 59 T CB 0.824 69.688 68.868 -0.007 0.000 1.028 59 T HN 0.170 nan 8.240 nan 0.000 0.523 60 E N 1.372 121.571 120.200 -0.001 0.000 2.231 60 E HA 0.507 4.857 4.350 -0.000 0.000 0.277 60 E C -0.311 176.291 176.600 0.003 0.000 0.999 60 E CA -0.472 55.929 56.400 0.002 0.000 0.827 60 E CB 1.668 31.370 29.700 0.003 0.000 1.101 60 E HN 0.530 nan 8.360 nan 0.000 0.393 61 V N -0.828 119.091 119.914 0.008 0.000 3.130 61 V HA 0.655 4.775 4.120 -0.000 0.000 0.310 61 V C -0.271 175.836 176.094 0.021 0.000 1.158 61 V CA -0.862 61.444 62.300 0.010 0.000 1.029 61 V CB 2.107 33.932 31.823 0.004 0.000 1.057 61 V HN 0.497 nan 8.190 nan 0.000 0.436 62 T N 3.875 118.445 114.554 0.026 0.000 2.758 62 T HA 0.618 4.968 4.350 -0.000 0.000 0.285 62 T C -0.613 174.123 174.700 0.059 0.000 0.981 62 T CA -0.080 62.041 62.100 0.036 0.000 0.965 62 T CB 0.978 69.862 68.868 0.027 0.000 0.927 62 T HN 0.835 nan 8.240 nan 0.000 0.448 63 L N 5.553 126.820 121.223 0.074 0.000 2.312 63 L HA 0.658 4.998 4.340 -0.000 0.000 0.281 63 L C -0.997 175.938 176.870 0.108 0.000 1.070 63 L CA -0.217 54.689 54.840 0.111 0.000 0.805 63 L CB 0.282 42.418 42.059 0.128 0.000 1.174 63 L HN 0.599 nan 8.230 nan 0.000 0.434 64 I N 4.735 125.398 120.570 0.155 0.000 2.582 64 I HA 0.738 4.908 4.170 -0.000 0.000 0.292 64 I C -0.603 175.629 176.117 0.190 0.000 1.066 64 I CA -0.696 60.704 61.300 0.165 0.000 1.053 64 I CB 1.965 40.085 38.000 0.201 0.000 1.241 64 I HN 0.764 nan 8.210 nan 0.000 0.421 65 A N 6.025 128.919 122.820 0.123 0.000 2.422 65 A HA 0.807 5.127 4.320 -0.000 0.000 0.302 65 A C -1.240 176.397 177.584 0.088 0.000 1.041 65 A CA -0.544 51.543 52.037 0.083 0.000 0.708 65 A CB 1.712 20.700 19.000 -0.020 0.000 1.257 65 A HN 0.690 nan 8.150 nan 0.000 0.414 66 Q N 1.779 121.645 119.800 0.109 0.000 2.263 66 Q HA 0.701 5.041 4.340 -0.000 0.000 0.266 66 Q C -0.266 175.779 176.000 0.075 0.000 1.002 66 Q CA -0.557 55.303 55.803 0.095 0.000 0.790 66 Q CB 2.071 30.889 28.738 0.133 0.000 1.272 66 Q HN 2.008 nan 8.270 nan 0.000 0.435 67 G N 1.129 109.958 108.800 0.049 0.000 2.359 67 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.293 67 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.293 67 G C -0.267 174.654 174.900 0.034 0.000 1.300 67 G CA -0.180 44.947 45.100 0.045 0.000 0.888 67 G HN 0.598 nan 8.290 nan 0.000 0.541 68 E N -0.644 119.579 120.200 0.038 0.000 2.085 68 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 68 E C 1.318 177.940 176.600 0.037 0.000 0.994 68 E CA 1.988 58.408 56.400 0.035 0.000 0.801 68 E CB 0.018 29.740 29.700 0.037 0.000 0.743 68 E HN 0.455 nan 8.360 nan 0.000 0.453 69 D N -0.433 120.000 120.400 0.054 0.000 2.491 69 D HA -0.063 4.577 4.640 -0.000 0.000 0.228 69 D C 0.993 177.276 176.300 -0.028 0.000 1.183 69 D CA 0.072 54.108 54.000 0.060 0.000 0.827 69 D CB -0.224 40.685 40.800 0.181 0.000 0.989 69 D HN 0.461 nan 8.370 nan 0.000 0.494 70 E N 0.111 120.291 120.200 -0.033 0.000 2.097 70 E HA -0.405 3.944 4.350 -0.000 0.000 0.196 70 E C 1.646 178.176 176.600 -0.117 0.000 1.000 70 E CA 1.037 57.392 56.400 -0.075 0.000 0.804 70 E CB -0.199 29.488 29.700 -0.021 0.000 0.740 70 E HN 0.198 nan 8.360 nan 0.000 0.454 71 Q N 1.271 121.025 119.800 -0.076 0.000 2.050 71 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 71 Q C 1.765 177.692 176.000 -0.123 0.000 0.980 71 Q CA 2.317 58.075 55.803 -0.074 0.000 0.840 71 Q CB -0.050 28.667 28.738 -0.035 0.000 0.898 71 Q HN 0.426 nan 8.270 nan 0.000 0.424 72 E N -0.175 119.945 120.200 -0.133 0.000 2.072 72 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 72 E C 1.835 178.127 176.600 -0.514 0.000 0.985 72 E CA 1.258 57.562 56.400 -0.160 0.000 0.801 72 E CB -0.451 29.264 29.700 0.025 0.000 0.750 72 E HN 0.460 nan 8.360 nan 0.000 0.452 73 A N 0.841 123.137 122.820 -0.872 0.000 1.877 73 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 73 A C 2.186 179.395 177.584 -0.625 0.000 1.186 73 A CA 1.275 52.472 52.037 -1.400 0.000 0.620 73 A CB -0.732 17.678 19.000 -0.984 0.000 0.822 73 A HN 0.263 nan 8.150 nan 0.000 0.443 74 L N 0.166 121.189 121.223 -0.335 0.000 2.012 74 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 74 L C 2.268 179.065 176.870 -0.123 0.000 1.073 74 L CA 2.512 57.257 54.840 -0.159 0.000 0.748 74 L CB -0.584 41.423 42.059 -0.086 0.000 0.891 74 L HN 0.538 nan 8.230 nan 0.000 0.431 75 E N -0.786 119.335 120.200 -0.131 0.000 2.077 75 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 75 E C 2.115 178.685 176.600 -0.051 0.000 0.989 75 E CA 1.290 57.649 56.400 -0.068 0.000 0.800 75 E CB -0.097 29.573 29.700 -0.051 0.000 0.746 75 E HN 0.268 nan 8.360 nan 0.000 0.452 76 K N 1.228 121.571 120.400 -0.095 0.000 2.057 76 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 76 K C 1.910 178.498 176.600 -0.019 0.000 1.050 76 K CA 1.013 57.290 56.287 -0.017 0.000 0.935 76 K CB -0.198 32.344 32.500 0.071 0.000 0.715 76 K HN 0.053 nan 8.250 nan 0.000 0.439 77 L N -0.194 120.962 121.223 -0.112 0.000 2.156 77 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 77 L C 2.397 179.328 176.870 0.103 0.000 1.095 77 L CA 0.981 55.759 54.840 -0.103 0.000 0.770 77 L CB -0.542 41.366 42.059 -0.251 0.000 0.914 77 L HN 0.221 nan 8.230 nan 0.000 0.439 78 A N 0.286 123.144 122.820 0.063 0.000 1.898 78 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 78 A C 2.555 180.189 177.584 0.083 0.000 1.181 78 A CA 1.627 53.715 52.037 0.085 0.000 0.620 78 A CB -0.615 18.410 19.000 0.042 0.000 0.819 78 A HN 0.371 nan 8.150 nan 0.000 0.442 79 A N -1.404 121.458 122.820 0.070 0.000 1.902 79 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 79 A C 2.149 179.786 177.584 0.089 0.000 1.181 79 A CA 1.702 53.778 52.037 0.065 0.000 0.623 79 A CB -0.828 18.208 19.000 0.060 0.000 0.818 79 A HN 0.738 nan 8.150 nan 0.000 0.443 80 Y N 0.641 120.954 120.300 0.021 0.000 2.145 80 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 80 Y C 2.330 178.288 175.900 0.096 0.000 1.145 80 Y CA 1.992 60.117 58.100 0.043 0.000 1.148 80 Y CB -0.408 38.053 38.460 0.003 0.000 0.981 80 Y HN 0.054 nan 8.280 nan 0.000 0.507 81 V N 0.739 120.720 119.914 0.112 0.000 2.407 81 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 81 V C 1.681 177.744 176.094 -0.050 0.000 1.055 81 V CA 2.319 64.647 62.300 0.048 0.000 1.049 81 V CB -0.607 31.338 31.823 0.204 0.000 0.662 81 V HN 0.498 nan 8.190 nan 0.000 0.455 82 Q N -0.580 119.207 119.800 -0.022 0.000 2.280 82 Q HA 0.119 4.459 4.340 -0.000 0.000 0.202 82 Q C -0.132 175.836 176.000 -0.053 0.000 0.903 82 Q CA -0.129 55.657 55.803 -0.028 0.000 0.948 82 Q CB 0.178 28.916 28.738 0.000 0.000 1.058 82 Q HN 0.642 nan 8.270 nan 0.000 0.493 83 E N 0.880 121.018 120.200 -0.104 0.000 2.228 83 E HA -0.232 4.118 4.350 -0.000 0.000 0.213 83 E C -0.739 175.836 176.600 -0.041 0.000 1.282 83 E CA 0.535 56.874 56.400 -0.101 0.000 0.707 83 E CB -1.142 28.500 29.700 -0.097 0.000 1.150 83 E HN 0.515 nan 8.360 nan 0.000 0.362 84 E N -0.026 120.164 120.200 -0.017 0.000 3.385 84 E HA 0.161 4.511 4.350 -0.000 0.000 0.206 84 E C -0.246 176.367 176.600 0.021 0.000 0.997 84 E CA -0.280 56.122 56.400 0.003 0.000 1.278 84 E CB 1.076 30.779 29.700 0.006 0.000 1.165 84 E HN -0.011 nan 8.360 nan 0.000 0.452 85 V N 2.109 122.042 119.914 0.031 0.000 2.740 85 V HA -0.013 4.107 4.120 -0.000 0.000 0.303 85 V C 0.604 176.722 176.094 0.040 0.000 1.054 85 V CA 0.102 62.435 62.300 0.056 0.000 1.106 85 V CB 0.366 32.241 31.823 0.087 0.000 0.957 85 V HN 0.309 nan 8.190 nan 0.000 0.486 86 L N 0.000 121.247 121.223 0.040 0.000 2.949 86 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 86 L CA 0.000 54.857 54.840 0.029 0.000 0.813 86 L CB 0.000 42.075 42.059 0.026 0.000 0.961 86 L HN 0.000 nan 8.230 nan 0.000 0.502