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 2w6j_1_H DATA FIRST_RESID 17 DATA SEQUENCE SFTFASPTQV FFNXXXXXQV DVPTXXXXXX XXXXXXXXXX XLRPGLVVVX DATA SEQUENCE XXXXXXXXXF VSSGSXXXXX XXXXQLLAEE AVTLDMLDLG AAKANLEKAQ DATA SEQUENCE SELLGAADEA TRAEIQIRIE ANEA 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.712 174.600 0.186 0.000 1.055 17 S CA 0.000 58.270 58.200 0.117 0.000 1.107 17 S CB 0.000 63.257 63.200 0.094 0.000 0.593 18 F N 1.632 121.598 119.950 0.027 0.000 2.507 18 F HA 0.722 5.248 4.527 -0.000 0.000 0.328 18 F C -0.602 175.266 175.800 0.113 0.000 1.136 18 F CA -0.057 57.954 58.000 0.018 0.000 0.930 18 F CB 2.051 41.002 39.000 -0.083 0.000 1.166 18 F HN 0.755 nan 8.300 nan 0.000 0.436 19 T N 7.157 121.401 114.554 -0.517 0.000 2.779 19 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 19 T C -1.661 172.710 174.700 -0.549 0.000 0.987 19 T CA -0.276 61.604 62.100 -0.367 0.000 0.966 19 T CB 0.908 69.704 68.868 -0.121 0.000 0.933 19 T HN 0.404 nan 8.240 nan 0.000 0.442 20 F N 3.239 122.942 119.950 -0.412 0.000 2.612 20 F HA 0.708 5.235 4.527 -0.000 0.000 0.332 20 F C -0.965 174.907 175.800 0.121 0.000 1.167 20 F CA -1.470 56.411 58.000 -0.199 0.000 0.970 20 F CB 0.487 39.440 39.000 -0.079 0.000 1.234 20 F HN 0.740 nan 8.300 nan 0.000 0.453 21 A N 3.447 126.253 122.820 -0.022 0.000 2.572 21 A HA 0.768 5.088 4.320 -0.000 0.000 0.295 21 A C -0.977 176.586 177.584 -0.035 0.000 1.072 21 A CA -0.220 51.782 52.037 -0.060 0.000 0.691 21 A CB 1.450 20.434 19.000 -0.028 0.000 1.291 21 A HN 0.994 nan 8.150 nan 0.000 0.404 22 S N 0.730 116.432 115.700 0.004 0.000 2.722 22 S HA 0.664 5.134 4.470 -0.000 0.000 0.292 22 S C -2.096 172.508 174.600 0.006 0.000 1.135 22 S CA -1.181 57.036 58.200 0.029 0.000 1.003 22 S CB 0.981 64.226 63.200 0.075 0.000 1.067 22 S HN 0.327 nan 8.310 nan 0.000 0.546 23 P HA 0.009 nan 4.420 nan 0.000 0.222 23 P C 0.697 177.987 177.300 -0.017 0.000 1.142 23 P CA 1.168 64.267 63.100 -0.001 0.000 0.788 23 P CB -0.104 31.600 31.700 0.007 0.000 0.767 24 T N -3.953 110.588 114.554 -0.023 0.000 2.964 24 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 24 T C 0.557 175.202 174.700 -0.092 0.000 0.982 24 T CA -0.070 62.003 62.100 -0.044 0.000 0.959 24 T CB 0.537 69.388 68.868 -0.029 0.000 1.141 24 T HN 0.049 nan 8.240 nan 0.000 0.494 25 Q N 1.165 120.892 119.800 -0.122 0.000 2.375 25 Q HA 0.634 4.974 4.340 -0.000 0.000 0.271 25 Q C -1.870 173.924 176.000 -0.343 0.000 1.074 25 Q CA -0.562 55.071 55.803 -0.283 0.000 0.808 25 Q CB 2.998 31.485 28.738 -0.418 0.000 1.327 25 Q HN 0.148 nan 8.270 nan 0.000 0.441 26 V N 4.839 124.510 119.914 -0.406 0.000 2.398 26 V HA 0.346 4.466 4.120 -0.000 0.000 0.286 26 V C -0.706 175.094 176.094 -0.490 0.000 1.026 26 V CA 0.070 62.183 62.300 -0.312 0.000 0.868 26 V CB 0.857 32.578 31.823 -0.170 0.000 0.982 26 V HN 0.930 nan 8.190 nan 0.000 0.443 27 F N 5.597 125.400 119.950 -0.245 0.000 2.500 27 F HA 0.497 5.024 4.527 -0.000 0.000 0.285 27 F C 0.220 175.766 175.800 -0.423 0.000 1.088 27 F CA 0.056 57.886 58.000 -0.282 0.000 1.432 27 F CB 0.374 39.241 39.000 -0.223 0.000 1.131 27 F HN 0.390 nan 8.300 nan 0.000 0.582 28 F N -0.048 120.010 119.950 0.181 0.000 2.574 28 F HA 0.361 4.888 4.527 -0.000 0.000 0.313 28 F C -0.220 175.583 175.800 0.005 0.000 1.130 28 F CA -1.071 57.003 58.000 0.124 0.000 0.936 28 F CB 1.201 40.327 39.000 0.208 0.000 1.219 28 F HN -0.301 nan 8.300 nan 0.000 0.445 36 V N 3.662 123.334 119.914 -0.404 0.000 2.409 36 V HA 0.336 4.456 4.120 -0.000 0.000 0.290 36 V C -0.866 175.029 176.094 -0.332 0.000 1.017 36 V CA -0.779 61.217 62.300 -0.507 0.000 0.841 36 V CB 1.736 33.010 31.823 -0.915 0.000 1.003 36 V HN 0.712 nan 8.190 nan 0.000 0.426 37 D N 4.024 124.269 120.400 -0.258 0.000 2.343 37 D HA 0.361 5.000 4.640 -0.000 0.000 0.255 37 D C -0.375 175.813 176.300 -0.188 0.000 1.187 37 D CA 0.178 54.069 54.000 -0.183 0.000 0.875 37 D CB 2.285 43.005 40.800 -0.133 0.000 1.136 37 D HN 0.254 nan 8.370 nan 0.000 0.469 38 V N 4.553 124.375 119.914 -0.154 0.000 2.531 38 V HA 0.314 4.434 4.120 -0.000 0.000 0.301 38 V C -2.138 173.893 176.094 -0.104 0.000 1.034 38 V CA -1.424 60.791 62.300 -0.141 0.000 0.865 38 V CB 1.927 33.674 31.823 -0.127 0.000 0.995 38 V HN 0.436 nan 8.190 nan 0.000 0.424 39 P HA 0.491 nan 4.420 nan 0.000 0.293 39 P C -0.531 176.725 177.300 -0.073 0.000 1.300 39 P CA -0.055 62.993 63.100 -0.087 0.000 0.792 39 P CB 1.609 33.244 31.700 -0.108 0.000 0.925 59 R N 0.913 121.379 120.500 -0.058 0.000 2.575 59 R HA 0.544 4.884 4.340 -0.000 0.000 0.293 59 R C -2.735 173.498 176.300 -0.112 0.000 0.983 59 R CA -1.691 54.373 56.100 -0.060 0.000 0.887 59 R CB 2.414 32.688 30.300 -0.044 0.000 1.184 59 R HN 0.160 nan 8.270 nan 0.000 0.445 60 P HA 0.059 nan 4.420 nan 0.000 0.257 60 P C -0.569 176.567 177.300 -0.274 0.000 1.162 60 P CA 0.619 63.587 63.100 -0.220 0.000 0.762 60 P CB 0.714 32.399 31.700 -0.025 0.000 0.753 61 G N 1.983 110.400 108.800 -0.638 0.000 2.321 61 G HA2 0.325 4.285 3.960 -0.000 0.000 0.296 61 G HA3 0.325 4.285 3.960 -0.000 0.000 0.296 61 G C -1.804 172.854 174.900 -0.404 0.000 1.287 61 G CA -0.869 44.020 45.100 -0.352 0.000 0.846 61 G HN 0.390 nan 8.290 nan 0.000 0.508 62 L N 0.241 121.433 121.223 -0.052 0.000 2.350 62 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 62 L C -0.075 176.761 176.870 -0.057 0.000 1.099 62 L CA -0.872 53.986 54.840 0.031 0.000 0.808 62 L CB 1.591 43.709 42.059 0.100 0.000 1.149 62 L HN 0.264 nan 8.230 nan 0.000 0.442 63 V N 4.095 123.980 119.914 -0.049 0.000 2.448 63 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 63 V C -0.248 175.801 176.094 -0.075 0.000 1.025 63 V CA -0.585 61.644 62.300 -0.119 0.000 0.859 63 V CB 2.017 33.710 31.823 -0.218 0.000 0.988 63 V HN 0.395 nan 8.190 nan 0.000 0.431 64 V N 6.128 125.976 119.914 -0.109 0.000 2.407 64 V HA 0.461 4.581 4.120 -0.000 0.000 0.291 64 V C 0.070 176.075 176.094 -0.148 0.000 1.018 64 V CA -0.420 61.834 62.300 -0.077 0.000 0.842 64 V CB 1.777 33.569 31.823 -0.050 0.000 0.996 64 V HN 0.636 nan 8.190 nan 0.000 0.426 77 V N 5.429 125.082 119.914 -0.436 0.000 2.581 77 V HA 0.344 4.464 4.120 -0.000 0.000 0.303 77 V C 0.560 176.403 176.094 -0.417 0.000 1.041 77 V CA 0.506 62.657 62.300 -0.247 0.000 0.907 77 V CB 1.879 33.650 31.823 -0.087 0.000 0.994 77 V HN 0.892 nan 8.190 nan 0.000 0.442 78 S N 3.069 118.681 115.700 -0.148 0.000 2.356 78 S HA 0.137 4.607 4.470 -0.000 0.000 0.219 78 S C 0.604 175.160 174.600 -0.074 0.000 1.036 78 S CA 0.637 58.788 58.200 -0.082 0.000 0.965 78 S CB 0.104 63.324 63.200 0.034 0.000 0.864 78 S HN 1.296 nan 8.310 nan 0.000 0.471 79 S N -1.968 113.709 115.700 -0.038 0.000 2.688 79 S HA 0.674 5.144 4.470 -0.000 0.000 0.266 79 S C -0.055 174.547 174.600 0.004 0.000 1.061 79 S CA -0.503 57.685 58.200 -0.020 0.000 0.844 79 S CB 0.668 63.865 63.200 -0.005 0.000 1.103 79 S HN 1.794 nan 8.310 nan 0.000 0.471 80 G N 0.842 109.646 108.800 0.007 0.000 2.225 80 G HA2 0.429 4.388 3.960 -0.000 0.000 0.203 80 G HA3 0.429 4.388 3.960 -0.000 0.000 0.203 80 G C -0.301 174.610 174.900 0.018 0.000 1.335 80 G CA 0.456 45.568 45.100 0.020 0.000 1.183 80 G HN 2.186 nan 8.290 nan 0.000 0.488 92 L N 3.589 124.853 121.223 0.069 0.000 2.261 92 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 92 L C -1.152 175.855 176.870 0.229 0.000 1.059 92 L CA -0.173 54.768 54.840 0.168 0.000 0.816 92 L CB 0.634 42.798 42.059 0.175 0.000 1.191 92 L HN 0.687 nan 8.230 nan 0.000 0.431 93 L N 5.536 126.849 121.223 0.150 0.000 2.296 93 L HA 0.836 5.176 4.340 -0.000 0.000 0.286 93 L C -0.132 176.811 176.870 0.122 0.000 1.023 93 L CA -0.532 54.382 54.840 0.125 0.000 0.812 93 L CB 1.492 43.593 42.059 0.070 0.000 1.223 93 L HN 0.738 nan 8.230 nan 0.000 0.421 94 A N 2.119 125.012 122.820 0.122 0.000 2.449 94 A HA 0.375 4.695 4.320 -0.000 0.000 0.302 94 A C 0.413 178.035 177.584 0.062 0.000 1.048 94 A CA -0.522 51.573 52.037 0.098 0.000 0.708 94 A CB 1.771 20.860 19.000 0.149 0.000 1.274 94 A HN 0.859 nan 8.150 nan 0.000 0.410 95 E N 0.683 120.911 120.200 0.046 0.000 2.072 95 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 95 E C -0.301 176.329 176.600 0.049 0.000 0.985 95 E CA 1.017 57.442 56.400 0.040 0.000 0.801 95 E CB 0.176 29.896 29.700 0.033 0.000 0.750 95 E HN 0.603 nan 8.360 nan 0.000 0.452 96 E N -0.348 119.887 120.200 0.057 0.000 2.244 96 E HA 0.437 4.787 4.350 -0.000 0.000 0.260 96 E C -1.553 175.096 176.600 0.082 0.000 0.884 96 E CA -0.373 56.073 56.400 0.078 0.000 0.777 96 E CB 1.801 31.557 29.700 0.092 0.000 1.197 96 E HN 0.162 nan 8.360 nan 0.000 0.416 97 A N 2.599 125.466 122.820 0.078 0.000 2.319 97 A HA 0.752 5.072 4.320 -0.000 0.000 0.310 97 A C -0.289 177.327 177.584 0.054 0.000 1.152 97 A CA -0.660 51.376 52.037 -0.003 0.000 0.783 97 A CB 0.794 19.650 19.000 -0.240 0.000 1.184 97 A HN 0.347 nan 8.150 nan 0.000 0.474 98 V N -0.282 119.671 119.914 0.065 0.000 3.147 98 V HA 0.855 4.975 4.120 -0.000 0.000 0.306 98 V C 0.027 176.199 176.094 0.131 0.000 1.209 98 V CA -0.426 61.970 62.300 0.161 0.000 1.023 98 V CB 1.163 33.088 31.823 0.170 0.000 1.059 98 V HN 1.126 nan 8.190 nan 0.000 0.435 99 T N 0.208 114.862 114.554 0.166 0.000 2.918 99 T HA 0.600 4.950 4.350 -0.000 0.000 0.302 99 T C 0.842 175.598 174.700 0.093 0.000 1.045 99 T CA 0.511 62.691 62.100 0.132 0.000 1.114 99 T CB 0.961 69.910 68.868 0.134 0.000 0.965 99 T HN 1.542 nan 8.240 nan 0.000 0.540 100 L N -0.737 120.522 121.223 0.060 0.000 2.962 100 L HA -0.224 4.116 4.340 -0.000 0.000 0.424 100 L C 0.832 177.729 176.870 0.046 0.000 0.702 100 L CA 1.750 56.627 54.840 0.061 0.000 3.054 100 L CB -1.234 40.882 42.059 0.095 0.000 0.739 100 L HN 0.736 nan 8.230 nan 0.000 0.730 101 D N -1.455 118.974 120.400 0.048 0.000 2.403 101 D HA 0.197 4.837 4.640 -0.000 0.000 0.280 101 D C 1.725 178.040 176.300 0.025 0.000 1.091 101 D CA 0.662 54.683 54.000 0.035 0.000 0.884 101 D CB 0.131 40.957 40.800 0.043 0.000 1.427 101 D HN 0.351 nan 8.370 nan 0.000 0.504 102 M N 0.438 120.057 119.600 0.033 0.000 2.514 102 M HA 0.165 4.645 4.480 -0.000 0.000 0.258 102 M C 0.489 176.793 176.300 0.006 0.000 1.119 102 M CA 0.401 55.717 55.300 0.025 0.000 1.111 102 M CB 0.699 33.326 32.600 0.044 0.000 1.390 102 M HN -0.205 nan 8.290 nan 0.000 0.475 103 L N 0.991 122.207 121.223 -0.011 0.000 2.305 103 L HA 0.211 4.551 4.340 -0.000 0.000 0.281 103 L C -0.658 176.179 176.870 -0.055 0.000 1.085 103 L CA -0.201 54.608 54.840 -0.051 0.000 0.813 103 L CB 0.585 42.576 42.059 -0.114 0.000 1.157 103 L HN -0.022 nan 8.230 nan 0.000 0.436 104 D N 3.520 123.886 120.400 -0.055 0.000 2.479 104 D HA 0.450 5.090 4.640 -0.000 0.000 0.246 104 D C 0.060 176.328 176.300 -0.054 0.000 1.336 104 D CA -0.384 53.587 54.000 -0.047 0.000 0.967 104 D CB 1.141 41.924 40.800 -0.027 0.000 1.275 104 D HN 0.345 nan 8.370 nan 0.000 0.577 105 L N 3.003 124.186 121.223 -0.067 0.000 2.198 105 L HA -0.123 4.217 4.340 -0.000 0.000 0.476 105 L C 1.802 178.645 176.870 -0.046 0.000 0.710 105 L CA 2.062 56.859 54.840 -0.071 0.000 3.209 105 L CB -1.306 40.707 42.059 -0.076 0.000 0.666 105 L HN 0.567 nan 8.230 nan 0.000 0.766 106 G N -1.801 106.979 108.800 -0.034 0.000 2.595 106 G HA2 0.359 4.319 3.960 -0.000 0.000 0.213 106 G HA3 0.359 4.319 3.960 -0.000 0.000 0.213 106 G C 1.196 176.083 174.900 -0.021 0.000 1.141 106 G CA 0.804 45.890 45.100 -0.024 0.000 0.806 106 G HN 0.661 nan 8.290 nan 0.000 0.530 107 A N 0.429 123.234 122.820 -0.024 0.000 2.220 107 A HA 0.677 4.997 4.320 -0.000 0.000 0.211 107 A C 2.405 179.975 177.584 -0.023 0.000 1.176 107 A CA 1.236 53.261 52.037 -0.020 0.000 0.834 107 A CB -0.077 18.913 19.000 -0.017 0.000 0.868 107 A HN 0.451 nan 8.150 nan 0.000 0.488 108 A N 0.081 122.879 122.820 -0.036 0.000 1.968 108 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 108 A C 2.043 179.611 177.584 -0.027 0.000 1.169 108 A CA 1.293 53.306 52.037 -0.040 0.000 0.638 108 A CB -0.238 18.718 19.000 -0.074 0.000 0.812 108 A HN 0.235 nan 8.150 nan 0.000 0.446 109 K N 0.009 120.395 120.400 -0.025 0.000 2.097 109 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 109 K C 2.198 178.792 176.600 -0.010 0.000 1.049 109 K CA 1.262 57.540 56.287 -0.015 0.000 0.933 109 K CB -0.508 31.983 32.500 -0.015 0.000 0.717 109 K HN 0.437 nan 8.250 nan 0.000 0.442 110 A N 1.640 124.454 122.820 -0.010 0.000 1.969 110 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 110 A C 1.803 179.385 177.584 -0.004 0.000 1.169 110 A CA 1.443 53.477 52.037 -0.006 0.000 0.635 110 A CB -0.330 18.666 19.000 -0.006 0.000 0.810 110 A HN 0.267 nan 8.150 nan 0.000 0.445 111 N N -0.206 118.491 118.700 -0.005 0.000 2.270 111 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 111 N C 1.590 177.102 175.510 0.003 0.000 1.016 111 N CA 0.833 53.883 53.050 -0.001 0.000 0.870 111 N CB -0.400 38.086 38.487 -0.002 0.000 0.979 111 N HN 0.508 nan 8.380 nan 0.000 0.431 112 L N 1.084 122.307 121.223 0.001 0.000 2.056 112 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 112 L C 1.866 178.739 176.870 0.005 0.000 1.078 112 L CA 1.298 56.141 54.840 0.005 0.000 0.749 112 L CB -0.082 41.979 42.059 0.003 0.000 0.901 112 L HN 0.182 nan 8.230 nan 0.000 0.433 113 E N -0.428 119.774 120.200 0.002 0.000 2.150 113 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 113 E C 2.031 178.633 176.600 0.004 0.000 0.985 113 E CA 0.970 57.371 56.400 0.003 0.000 0.814 113 E CB 0.062 29.762 29.700 0.001 0.000 0.752 113 E HN 0.342 nan 8.360 nan 0.000 0.466 114 K N 0.574 120.976 120.400 0.004 0.000 2.148 114 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 114 K C 2.020 178.624 176.600 0.006 0.000 1.050 114 K CA 0.962 57.252 56.287 0.004 0.000 0.942 114 K CB 0.017 32.520 32.500 0.004 0.000 0.724 114 K HN 0.049 nan 8.250 nan 0.000 0.446 115 A N 0.639 123.464 122.820 0.008 0.000 1.968 115 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 115 A C 1.777 179.367 177.584 0.009 0.000 1.169 115 A CA 0.986 53.029 52.037 0.010 0.000 0.638 115 A CB -0.229 18.779 19.000 0.013 0.000 0.812 115 A HN 0.384 nan 8.150 nan 0.000 0.446 116 Q N -0.415 119.390 119.800 0.008 0.000 2.435 116 Q HA 0.017 4.357 4.340 -0.000 0.000 0.207 116 Q C 1.922 177.926 176.000 0.006 0.000 0.956 116 Q CA 1.007 56.815 55.803 0.007 0.000 0.917 116 Q CB 0.072 28.814 28.738 0.007 0.000 0.997 116 Q HN 0.612 nan 8.270 nan 0.000 0.497 117 S N 0.494 116.198 115.700 0.006 0.000 2.406 117 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 117 S C 1.385 175.988 174.600 0.005 0.000 1.030 117 S CA 0.661 58.864 58.200 0.005 0.000 0.958 117 S CB 0.136 63.339 63.200 0.004 0.000 0.811 117 S HN 0.261 nan 8.310 nan 0.000 0.489 118 E N 1.146 121.349 120.200 0.006 0.000 2.274 118 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 118 E C 1.772 178.375 176.600 0.006 0.000 0.996 118 E CA 0.105 56.509 56.400 0.006 0.000 0.840 118 E CB -0.145 29.559 29.700 0.007 0.000 0.772 118 E HN 0.258 nan 8.360 nan 0.000 0.491 119 L N -0.091 121.136 121.223 0.007 0.000 2.056 119 L HA -0.022 4.317 4.340 -0.000 0.000 0.207 119 L C 1.004 177.877 176.870 0.006 0.000 1.078 119 L CA 1.432 56.276 54.840 0.007 0.000 0.749 119 L CB -0.027 42.037 42.059 0.007 0.000 0.901 119 L HN 0.084 nan 8.230 nan 0.000 0.433 120 L N 0.397 121.623 121.223 0.005 0.000 2.919 120 L HA 0.170 4.510 4.340 -0.000 0.000 0.242 120 L C 1.455 178.327 176.870 0.004 0.000 1.366 120 L CA -0.068 54.774 54.840 0.004 0.000 1.212 120 L CB -1.113 40.949 42.059 0.004 0.000 1.604 120 L HN 0.320 nan 8.230 nan 0.000 0.433 121 G N 0.099 108.902 108.800 0.004 0.000 2.832 121 G HA2 0.395 4.355 3.960 -0.000 0.000 0.187 121 G HA3 0.395 4.355 3.960 -0.000 0.000 0.187 121 G C 0.358 175.260 174.900 0.004 0.000 1.817 121 G CA 0.340 45.443 45.100 0.004 0.000 0.896 121 G HN 0.521 nan 8.290 nan 0.000 0.453 122 A N -2.636 120.186 122.820 0.004 0.000 1.937 122 A HA 0.479 4.799 4.320 -0.000 0.000 0.245 122 A C 0.706 178.293 177.584 0.004 0.000 1.310 122 A CA 1.213 53.253 52.037 0.004 0.000 0.668 122 A CB -1.296 17.706 19.000 0.004 0.000 1.247 122 A HN 2.649 nan 8.150 nan 0.000 0.260 123 A N 1.185 124.008 122.820 0.004 0.000 3.569 123 A HA 0.315 4.634 4.320 -0.000 0.000 0.110 123 A C -0.069 177.517 177.584 0.004 0.000 1.298 123 A CA 0.828 52.867 52.037 0.004 0.000 1.175 123 A CB -1.308 17.695 19.000 0.004 0.000 0.815 123 A HN 2.336 nan 8.150 nan 0.000 0.392 124 D N 2.595 122.998 120.400 0.004 0.000 2.401 124 D HA 0.333 4.973 4.640 -0.000 0.000 0.254 124 D C -0.008 176.294 176.300 0.004 0.000 1.192 124 D CA 0.282 54.284 54.000 0.004 0.000 0.885 124 D CB 0.297 41.099 40.800 0.004 0.000 1.147 124 D HN 0.612 nan 8.370 nan 0.000 0.478 125 E N 0.630 120.832 120.200 0.004 0.000 2.467 125 E HA 0.199 4.549 4.350 -0.000 0.000 0.264 125 E C 0.481 177.084 176.600 0.005 0.000 1.020 125 E CA 0.424 56.826 56.400 0.004 0.000 0.945 125 E CB 0.277 29.979 29.700 0.004 0.000 0.942 125 E HN 0.675 nan 8.360 nan 0.000 0.449 126 A N 2.440 125.263 122.820 0.005 0.000 2.800 126 A HA -0.207 4.113 4.320 -0.000 0.000 0.292 126 A C 0.754 178.342 177.584 0.006 0.000 1.474 126 A CA 1.250 53.291 52.037 0.006 0.000 0.744 126 A CB -2.135 16.869 19.000 0.005 0.000 1.044 126 A HN 0.668 nan 8.150 nan 0.000 0.489 127 T N -2.313 112.245 114.554 0.007 0.000 3.254 127 T HA 0.318 4.668 4.350 -0.000 0.000 0.267 127 T C 1.328 176.033 174.700 0.008 0.000 0.946 127 T CA 0.608 62.712 62.100 0.007 0.000 0.991 127 T CB 0.158 69.030 68.868 0.006 0.000 1.205 127 T HN 0.842 nan 8.240 nan 0.000 0.494 128 R N 0.097 120.602 120.500 0.008 0.000 1.176 128 R HA -0.173 4.167 4.340 -0.000 0.000 0.008 128 R C 1.853 178.158 176.300 0.008 0.000 0.962 128 R CA 1.883 57.987 56.100 0.007 0.000 1.988 128 R CB -2.140 28.163 30.300 0.006 0.000 0.113 128 R HN 0.419 nan 8.270 nan 0.000 0.733 129 A N 1.502 124.326 122.820 0.008 0.000 1.968 129 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 129 A C 1.859 179.449 177.584 0.010 0.000 1.169 129 A CA 1.790 53.832 52.037 0.008 0.000 0.638 129 A CB -0.316 18.688 19.000 0.007 0.000 0.812 129 A HN 0.582 nan 8.150 nan 0.000 0.446 130 E N -0.228 119.979 120.200 0.010 0.000 2.152 130 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 130 E C 1.725 178.334 176.600 0.014 0.000 0.983 130 E CA 0.970 57.378 56.400 0.012 0.000 0.818 130 E CB -0.234 29.473 29.700 0.011 0.000 0.758 130 E HN 0.689 nan 8.360 nan 0.000 0.467 131 I N 1.196 121.773 120.570 0.012 0.000 2.252 131 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 131 I C 2.574 178.700 176.117 0.015 0.000 1.102 131 I CA 0.919 62.227 61.300 0.013 0.000 1.385 131 I CB -0.141 37.865 38.000 0.011 0.000 1.064 131 I HN 0.089 nan 8.210 nan 0.000 0.414 132 Q N 0.510 120.318 119.800 0.013 0.000 2.084 132 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 132 Q C 2.389 178.400 176.000 0.018 0.000 0.978 132 Q CA 1.607 57.418 55.803 0.014 0.000 0.844 132 Q CB -0.216 28.529 28.738 0.012 0.000 0.898 132 Q HN 0.566 nan 8.270 nan 0.000 0.426 133 I N 0.238 120.819 120.570 0.018 0.000 2.163 133 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 133 I C 2.662 178.796 176.117 0.029 0.000 1.085 133 I CA 1.253 62.566 61.300 0.021 0.000 1.347 133 I CB -0.301 37.711 38.000 0.019 0.000 1.044 133 I HN 0.129 nan 8.210 nan 0.000 0.408 134 R N 1.093 121.609 120.500 0.027 0.000 2.120 134 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 134 R C 2.239 178.559 176.300 0.034 0.000 1.123 134 R CA 1.331 57.451 56.100 0.032 0.000 0.975 134 R CB -0.153 30.163 30.300 0.026 0.000 0.866 134 R HN 0.352 nan 8.270 nan 0.000 0.446 135 I N 0.120 120.707 120.570 0.028 0.000 2.353 135 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 135 I C 2.432 178.570 176.117 0.034 0.000 1.119 135 I CA 1.116 62.432 61.300 0.027 0.000 1.417 135 I CB -0.278 37.733 38.000 0.020 0.000 1.078 135 I HN 0.336 nan 8.210 nan 0.000 0.421 136 E N 1.273 121.494 120.200 0.036 0.000 2.107 136 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 136 E C 2.293 178.932 176.600 0.066 0.000 0.982 136 E CA 1.180 57.605 56.400 0.042 0.000 0.809 136 E CB 0.081 29.799 29.700 0.031 0.000 0.756 136 E HN 0.464 nan 8.360 nan 0.000 0.459 137 A N 1.370 124.235 122.820 0.075 0.000 1.930 137 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 137 A C 1.937 179.611 177.584 0.150 0.000 1.175 137 A CA 1.256 53.367 52.037 0.123 0.000 0.627 137 A CB -0.434 18.632 19.000 0.109 0.000 0.815 137 A HN 0.223 nan 8.150 nan 0.000 0.443 138 N N -0.348 118.403 118.700 0.085 0.000 2.270 138 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 138 N C 1.623 177.158 175.510 0.043 0.000 1.016 138 N CA 1.210 54.291 53.050 0.051 0.000 0.870 138 N CB -0.209 38.295 38.487 0.028 0.000 0.979 138 N HN 0.643 nan 8.380 nan 0.000 0.431 139 E N 0.873 121.105 120.200 0.054 0.000 2.106 139 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 139 E C 0.874 177.515 176.600 0.069 0.000 0.984 139 E CA 0.453 56.881 56.400 0.046 0.000 0.806 139 E CB 0.077 29.802 29.700 0.041 0.000 0.750 139 E HN 0.279 nan 8.360 nan 0.000 0.458 140 A N 0.000 122.896 122.820 0.127 0.000 2.254 140 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 140 A CA 0.000 52.166 52.037 0.215 0.000 0.836 140 A CB 0.000 19.160 19.000 0.266 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486