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 3ag4_1_V DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.699 174.700 -0.002 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 3 A N 1.784 124.603 122.820 -0.002 0.000 2.406 3 A HA 0.726 5.046 4.320 0.000 0.000 0.243 3 A C -0.054 177.528 177.584 -0.003 0.000 1.082 3 A CA -0.488 51.548 52.037 -0.003 0.000 0.786 3 A CB -0.037 18.961 19.000 -0.003 0.000 1.029 3 A HN 0.788 nan 8.150 nan 0.000 0.495 4 L N 1.329 122.550 121.223 -0.004 0.000 2.289 4 L HA 0.543 4.883 4.340 0.000 0.000 0.285 4 L C 0.783 177.651 176.870 -0.004 0.000 1.049 4 L CA -0.475 54.363 54.840 -0.004 0.000 0.804 4 L CB 1.424 43.480 42.059 -0.005 0.000 1.195 4 L HN 0.816 nan 8.230 nan 0.000 0.428 5 A N 3.440 126.257 122.820 -0.005 0.000 2.351 5 A HA 0.240 4.560 4.320 0.000 0.000 0.257 5 A C 0.005 177.586 177.584 -0.005 0.000 1.087 5 A CA -0.401 51.633 52.037 -0.005 0.000 0.798 5 A CB 0.375 19.372 19.000 -0.005 0.000 1.033 5 A HN 0.752 nan 8.150 nan 0.000 0.488 6 K N 1.938 122.335 120.400 -0.005 0.000 2.379 6 K HA 0.326 4.646 4.320 0.000 0.000 0.284 6 K C -2.188 174.408 176.600 -0.007 0.000 1.044 6 K CA -0.971 55.313 56.287 -0.005 0.000 0.974 6 K CB 0.210 32.708 32.500 -0.004 0.000 0.962 6 K HN 0.562 nan 8.250 nan 0.000 0.474 7 P HA 0.136 nan 4.420 nan 0.000 0.283 7 P C -1.190 176.104 177.300 -0.009 0.000 1.278 7 P CA -0.761 62.333 63.100 -0.010 0.000 0.834 7 P CB 0.730 32.423 31.700 -0.011 0.000 1.150 8 Q N 0.553 120.347 119.800 -0.011 0.000 2.311 8 Q HA 0.128 4.468 4.340 0.000 0.000 0.272 8 Q C 0.303 176.298 176.000 -0.008 0.000 1.012 8 Q CA 0.789 56.586 55.803 -0.009 0.000 0.891 8 Q CB 0.853 29.585 28.738 -0.010 0.000 1.201 8 Q HN 0.483 nan 8.270 nan 0.000 0.391 9 M N 2.261 121.857 119.600 -0.006 0.000 2.292 9 M HA 0.185 4.665 4.480 0.000 0.000 0.286 9 M C -0.056 176.242 176.300 -0.003 0.000 1.002 9 M CA 0.269 55.566 55.300 -0.005 0.000 1.029 9 M CB 0.901 33.498 32.600 -0.004 0.000 1.537 9 M HN 0.227 nan 8.290 nan 0.000 0.543 10 R N -0.123 120.376 120.500 -0.002 0.000 2.711 10 R HA 0.575 4.915 4.340 0.000 0.000 0.284 10 R C 0.581 176.883 176.300 0.002 0.000 0.968 10 R CA -0.162 55.938 56.100 0.000 0.000 0.924 10 R CB 1.483 31.783 30.300 0.001 0.000 1.162 10 R HN 0.250 nan 8.270 nan 0.000 0.465 11 G N 1.951 110.754 108.800 0.004 0.000 2.305 11 G HA2 -0.269 3.691 3.960 0.000 0.000 0.287 11 G HA3 -0.269 3.691 3.960 0.000 0.000 0.287 11 G C 0.564 175.470 174.900 0.010 0.000 1.036 11 G CA 0.319 45.424 45.100 0.008 0.000 0.887 11 G HN 0.568 nan 8.290 nan 0.000 0.505 12 L N -1.381 119.846 121.223 0.006 0.000 2.093 12 L HA -0.027 4.313 4.340 0.000 0.000 0.208 12 L C 2.832 179.711 176.870 0.015 0.000 1.085 12 L CA 1.418 56.261 54.840 0.006 0.000 0.755 12 L CB -0.418 41.640 42.059 -0.001 0.000 0.904 12 L HN 0.414 nan 8.230 nan 0.000 0.435 13 L N 0.216 121.448 121.223 0.015 0.000 2.005 13 L HA -0.119 4.221 4.340 0.000 0.000 0.207 13 L C 2.711 179.601 176.870 0.034 0.000 1.072 13 L CA 1.944 56.796 54.840 0.020 0.000 0.744 13 L CB -0.640 41.426 42.059 0.011 0.000 0.895 13 L HN 0.135 nan 8.230 nan 0.000 0.433 14 A N -0.371 122.467 122.820 0.030 0.000 1.917 14 A HA -0.305 4.015 4.320 0.000 0.000 0.219 14 A C 2.529 180.147 177.584 0.057 0.000 1.182 14 A CA 2.123 54.182 52.037 0.037 0.000 0.633 14 A CB -0.747 18.268 19.000 0.026 0.000 0.819 14 A HN 0.519 nan 8.150 nan 0.000 0.448 15 R N -0.592 119.939 120.500 0.052 0.000 2.083 15 R HA -0.172 4.168 4.340 0.000 0.000 0.237 15 R C 2.489 178.862 176.300 0.122 0.000 1.137 15 R CA 1.789 57.930 56.100 0.068 0.000 0.951 15 R CB -0.298 30.023 30.300 0.035 0.000 0.851 15 R HN 0.586 nan 8.270 nan 0.000 0.434 16 R N 0.354 120.924 120.500 0.116 0.000 2.081 16 R HA -0.167 4.173 4.340 0.000 0.000 0.235 16 R C 2.288 178.762 176.300 0.290 0.000 1.131 16 R CA 1.622 57.846 56.100 0.206 0.000 0.960 16 R CB -0.380 29.988 30.300 0.113 0.000 0.856 16 R HN 0.290 nan 8.270 nan 0.000 0.436 17 L N 1.137 122.459 121.223 0.164 0.000 2.046 17 L HA -0.137 4.203 4.340 0.000 0.000 0.208 17 L C 2.295 179.258 176.870 0.154 0.000 1.077 17 L CA 1.692 56.615 54.840 0.138 0.000 0.747 17 L CB -0.348 41.755 42.059 0.074 0.000 0.896 17 L HN 0.117 nan 8.230 nan 0.000 0.432 18 R N -1.305 119.280 120.500 0.141 0.000 2.075 18 R HA -0.201 4.139 4.340 0.000 0.000 0.230 18 R C 2.292 178.665 176.300 0.121 0.000 1.140 18 R CA 1.975 58.139 56.100 0.108 0.000 0.928 18 R CB -1.011 29.345 30.300 0.094 0.000 0.834 18 R HN 0.363 nan 8.270 nan 0.000 0.429 19 F N 1.241 121.201 119.950 0.016 0.000 2.045 19 F HA -0.355 4.172 4.527 0.000 0.000 0.297 19 F C 2.300 178.043 175.800 -0.096 0.000 1.114 19 F CA 2.258 60.227 58.000 -0.051 0.000 1.207 19 F CB -0.303 38.654 39.000 -0.070 0.000 0.964 19 F HN 0.168 nan 8.300 nan 0.000 0.486 20 H N -0.628 118.516 119.070 0.123 0.000 2.395 20 H HA -0.105 4.451 4.556 0.000 0.000 0.299 20 H C 2.290 177.599 175.328 -0.031 0.000 1.070 20 H CA 1.514 57.569 56.048 0.012 0.000 1.356 20 H CB -0.225 29.593 29.762 0.094 0.000 1.401 20 H HN 0.182 nan 8.280 nan 0.000 0.524 21 I N 0.125 120.753 120.570 0.098 0.000 2.151 21 I HA -0.253 3.917 4.170 0.000 0.000 0.243 21 I C 2.274 178.400 176.117 0.015 0.000 1.080 21 I CA 1.021 62.351 61.300 0.051 0.000 1.339 21 I CB -1.008 37.013 38.000 0.036 0.000 1.039 21 I HN 0.148 nan 8.210 nan 0.000 0.409 22 V N 1.236 121.116 119.914 -0.055 0.000 2.287 22 V HA -0.239 3.881 4.120 0.000 0.000 0.248 22 V C 2.687 178.744 176.094 -0.061 0.000 1.053 22 V CA 2.182 64.439 62.300 -0.072 0.000 1.027 22 V CB -1.433 30.314 31.823 -0.127 0.000 0.646 22 V HN 0.532 nan 8.190 nan 0.000 0.447 23 G N -0.674 107.992 108.800 -0.224 0.000 2.440 23 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 23 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 23 G C 1.773 176.647 174.900 -0.044 0.000 1.154 23 G CA 1.097 46.081 45.100 -0.192 0.000 0.767 23 G HN 0.626 nan 8.290 nan 0.000 0.552 24 A N 0.479 123.306 122.820 0.011 0.000 1.883 24 A HA 0.014 4.334 4.320 0.000 0.000 0.217 24 A C 2.180 179.812 177.584 0.079 0.000 1.186 24 A CA 1.663 53.727 52.037 0.045 0.000 0.624 24 A CB -0.608 18.429 19.000 0.062 0.000 0.822 24 A HN 0.427 nan 8.150 nan 0.000 0.444 25 F N 0.050 119.977 119.950 -0.039 0.000 2.126 25 F HA -0.230 4.297 4.527 0.000 0.000 0.299 25 F C 2.212 178.001 175.800 -0.018 0.000 1.096 25 F CA 2.056 60.041 58.000 -0.025 0.000 1.255 25 F CB -0.219 38.764 39.000 -0.029 0.000 0.997 25 F HN 0.104 nan 8.300 nan 0.000 0.479 26 M N 0.146 119.755 119.600 0.016 0.000 2.073 26 M HA -0.199 4.281 4.480 0.000 0.000 0.258 26 M C 2.330 178.557 176.300 -0.121 0.000 1.070 26 M CA 1.478 56.724 55.300 -0.090 0.000 1.103 26 M CB -1.660 30.921 32.600 -0.031 0.000 1.321 26 M HN 0.075 nan 8.290 nan 0.000 0.405 27 V N -0.273 119.602 119.914 -0.066 0.000 2.324 27 V HA -0.291 3.829 4.120 0.000 0.000 0.250 27 V C 2.495 178.584 176.094 -0.010 0.000 1.060 27 V CA 2.008 64.289 62.300 -0.032 0.000 1.042 27 V CB -0.969 30.838 31.823 -0.027 0.000 0.650 27 V HN 0.449 nan 8.190 nan 0.000 0.450 28 S N -0.267 115.389 115.700 -0.072 0.000 2.348 28 S HA -0.173 4.297 4.470 0.000 0.000 0.221 28 S C 1.881 176.455 174.600 -0.043 0.000 1.033 28 S CA 1.548 59.714 58.200 -0.056 0.000 1.010 28 S CB -0.442 62.689 63.200 -0.115 0.000 0.891 28 S HN 0.365 nan 8.310 nan 0.000 0.442 29 L N 1.797 122.855 121.223 -0.275 0.000 1.990 29 L HA -0.081 4.259 4.340 0.000 0.000 0.213 29 L C 2.469 179.291 176.870 -0.079 0.000 1.072 29 L CA 2.109 56.785 54.840 -0.272 0.000 0.755 29 L CB -1.504 40.263 42.059 -0.486 0.000 0.889 29 L HN 0.387 nan 8.230 nan 0.000 0.432 30 G N -1.796 106.976 108.800 -0.046 0.000 2.418 30 G HA2 -0.356 3.604 3.960 0.000 0.000 0.217 30 G HA3 -0.356 3.604 3.960 0.000 0.000 0.217 30 G C 1.603 176.567 174.900 0.107 0.000 1.158 30 G CA 0.819 45.929 45.100 0.016 0.000 0.771 30 G HN 0.452 nan 8.290 nan 0.000 0.545 31 F N 2.445 122.401 119.950 0.010 0.000 2.186 31 F HA 0.175 4.702 4.527 0.000 0.000 0.299 31 F C 2.690 178.608 175.800 0.198 0.000 1.090 31 F CA 1.097 59.161 58.000 0.106 0.000 1.307 31 F CB -0.289 38.742 39.000 0.053 0.000 1.019 31 F HN 0.222 nan 8.300 nan 0.000 0.489 32 A N 0.030 122.950 122.820 0.168 0.000 1.892 32 A HA -0.233 4.087 4.320 0.000 0.000 0.218 32 A C 2.224 179.802 177.584 -0.010 0.000 1.188 32 A CA 2.490 54.562 52.037 0.057 0.000 0.631 32 A CB -1.594 17.453 19.000 0.079 0.000 0.822 32 A HN 0.452 nan 8.150 nan 0.000 0.447 33 T N -1.041 113.522 114.554 0.014 0.000 2.737 33 T HA -0.176 4.174 4.350 0.000 0.000 0.269 33 T C 1.548 176.278 174.700 0.050 0.000 1.040 33 T CA 1.795 63.907 62.100 0.020 0.000 1.142 33 T CB -0.378 68.493 68.868 0.004 0.000 0.861 33 T HN 0.545 nan 8.240 nan 0.000 0.456 34 F N 0.246 120.117 119.950 -0.132 0.000 2.149 34 F HA 0.022 4.549 4.527 0.000 0.000 0.294 34 F C 2.114 177.837 175.800 -0.128 0.000 1.095 34 F CA 0.641 58.581 58.000 -0.100 0.000 1.276 34 F CB -0.589 38.317 39.000 -0.156 0.000 1.023 34 F HN 0.136 nan 8.300 nan 0.000 0.480 35 Y N 1.355 121.337 120.300 -0.529 0.000 2.128 35 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 35 Y C 2.354 178.062 175.900 -0.319 0.000 1.154 35 Y CA 2.092 59.867 58.100 -0.542 0.000 1.149 35 Y CB -0.436 37.708 38.460 -0.526 0.000 0.976 35 Y HN -0.013 nan 8.280 nan 0.000 0.505 36 K N -0.997 119.381 120.400 -0.037 0.000 2.585 36 K HA -0.150 4.170 4.320 0.000 0.000 0.194 36 K C 1.034 177.615 176.600 -0.031 0.000 1.037 36 K CA 1.173 57.454 56.287 -0.009 0.000 0.964 36 K CB -0.218 32.308 32.500 0.044 0.000 0.787 36 K HN 0.482 nan 8.250 nan 0.000 0.488 37 F N -1.899 117.874 119.950 -0.294 0.000 2.577 37 F HA 0.282 4.809 4.527 0.000 0.000 0.282 37 F C 1.516 177.111 175.800 -0.341 0.000 0.957 37 F CA 0.220 58.071 58.000 -0.248 0.000 1.168 37 F CB -0.036 38.858 39.000 -0.177 0.000 0.958 37 F HN -0.155 nan 8.300 nan 0.000 0.702 38 A N 0.001 122.417 122.820 -0.673 0.000 2.123 38 A HA 0.273 4.593 4.320 0.000 0.000 0.214 38 A C 1.526 178.708 177.584 -0.671 0.000 1.152 38 A CA 1.740 53.286 52.037 -0.819 0.000 0.728 38 A CB -0.528 17.894 19.000 -0.964 0.000 0.814 38 A HN 0.294 nan 8.150 nan 0.000 0.464 39 V N -2.096 117.399 119.914 -0.699 0.000 3.054 39 V HA 0.180 4.300 4.120 0.000 0.000 0.227 39 V C 2.650 178.501 176.094 -0.405 0.000 1.252 39 V CA 0.852 62.780 62.300 -0.620 0.000 1.279 39 V CB -0.638 30.574 31.823 -1.018 0.000 1.118 39 V HN 0.394 nan 8.190 nan 0.000 0.504 40 A N -0.072 122.533 122.820 -0.359 0.000 1.854 40 A HA -0.127 4.193 4.320 0.000 0.000 0.214 40 A C 2.052 179.567 177.584 -0.115 0.000 1.192 40 A CA 1.612 53.559 52.037 -0.150 0.000 0.611 40 A CB -0.426 18.555 19.000 -0.031 0.000 0.832 40 A HN 0.490 nan 8.150 nan 0.000 0.442 41 E N -0.049 120.074 120.200 -0.128 0.000 2.051 41 E HA -0.213 4.137 4.350 0.000 0.000 0.192 41 E C 2.016 178.539 176.600 -0.128 0.000 0.991 41 E CA 1.401 57.745 56.400 -0.093 0.000 0.799 41 E CB -0.369 29.294 29.700 -0.062 0.000 0.748 41 E HN 0.696 nan 8.360 nan 0.000 0.449 42 K N 1.192 121.451 120.400 -0.236 0.000 2.052 42 K HA -0.286 4.034 4.320 0.000 0.000 0.215 42 K C 2.302 178.838 176.600 -0.107 0.000 1.053 42 K CA 2.129 58.279 56.287 -0.229 0.000 0.934 42 K CB -0.128 32.175 32.500 -0.330 0.000 0.717 42 K HN -0.118 nan 8.250 nan 0.000 0.450 43 R N 0.884 121.337 120.500 -0.078 0.000 2.097 43 R HA -0.153 4.187 4.340 0.000 0.000 0.236 43 R C 2.188 178.568 176.300 0.135 0.000 1.135 43 R CA 2.273 58.402 56.100 0.048 0.000 0.934 43 R CB -0.157 30.149 30.300 0.010 0.000 0.846 43 R HN 0.178 nan 8.270 nan 0.000 0.431 44 K N 0.160 120.589 120.400 0.049 0.000 2.044 44 K HA -0.218 4.102 4.320 0.000 0.000 0.210 44 K C 2.184 178.846 176.600 0.103 0.000 1.049 44 K CA 1.933 58.259 56.287 0.065 0.000 0.927 44 K CB -0.164 32.347 32.500 0.019 0.000 0.713 44 K HN 0.104 nan 8.250 nan 0.000 0.443 45 K N 0.411 120.840 120.400 0.048 0.000 2.026 45 K HA -0.128 4.192 4.320 0.000 0.000 0.208 45 K C 2.127 178.757 176.600 0.050 0.000 1.048 45 K CA 1.278 57.587 56.287 0.036 0.000 0.929 45 K CB -0.152 32.341 32.500 -0.012 0.000 0.713 45 K HN 0.152 nan 8.250 nan 0.000 0.439 46 A N 0.520 123.356 122.820 0.028 0.000 1.892 46 A HA -0.216 4.104 4.320 0.000 0.000 0.218 46 A C 2.032 179.587 177.584 -0.049 0.000 1.188 46 A CA 1.681 53.695 52.037 -0.038 0.000 0.631 46 A CB -0.971 17.969 19.000 -0.100 0.000 0.822 46 A HN 0.429 nan 8.150 nan 0.000 0.447 47 Y N -0.478 119.850 120.300 0.047 0.000 2.314 47 Y HA 0.028 4.578 4.550 0.000 0.000 0.293 47 Y C 2.865 178.903 175.900 0.230 0.000 1.129 47 Y CA 0.842 59.024 58.100 0.137 0.000 1.201 47 Y CB -0.387 38.146 38.460 0.122 0.000 0.999 47 Y HN 0.345 nan 8.280 nan 0.000 0.541 48 A N 0.078 123.059 122.820 0.268 0.000 1.872 48 A HA -0.151 4.169 4.320 0.000 0.000 0.214 48 A C 1.878 179.558 177.584 0.159 0.000 1.187 48 A CA 1.770 53.931 52.037 0.207 0.000 0.614 48 A CB -0.708 18.371 19.000 0.132 0.000 0.826 48 A HN 0.316 nan 8.150 nan 0.000 0.442 49 D N -0.683 119.778 120.400 0.101 0.000 2.126 49 D HA -0.200 4.440 4.640 0.000 0.000 0.190 49 D C 1.595 177.913 176.300 0.030 0.000 1.001 49 D CA 1.529 55.560 54.000 0.052 0.000 0.841 49 D CB -0.595 40.217 40.800 0.020 0.000 0.949 49 D HN 0.446 nan 8.370 nan 0.000 0.446 50 F N 0.049 119.919 119.950 -0.133 0.000 2.095 50 F HA -0.243 4.284 4.527 0.000 0.000 0.298 50 F C 1.934 177.577 175.800 -0.262 0.000 1.104 50 F CA 1.491 59.311 58.000 -0.300 0.000 1.232 50 F CB -0.358 38.287 39.000 -0.592 0.000 0.987 50 F HN 0.004 nan 8.300 nan 0.000 0.475 51 Y N -0.676 119.705 120.300 0.134 0.000 2.466 51 Y HA 0.099 4.649 4.550 0.000 0.000 0.272 51 Y C 2.311 178.267 175.900 0.093 0.000 1.169 51 Y CA 0.195 58.369 58.100 0.124 0.000 1.285 51 Y CB -0.277 38.293 38.460 0.183 0.000 1.078 51 Y HN -0.010 nan 8.280 nan 0.000 0.523 52 R N 0.889 121.480 120.500 0.153 0.000 2.062 52 R HA -0.095 4.245 4.340 0.000 0.000 0.231 52 R C 0.497 176.848 176.300 0.085 0.000 1.136 52 R CA 1.810 57.977 56.100 0.112 0.000 0.948 52 R CB -0.002 30.337 30.300 0.066 0.000 0.845 52 R HN 0.145 nan 8.270 nan 0.000 0.430 53 N N -0.029 118.693 118.700 0.036 0.000 2.401 53 N HA -0.018 4.722 4.740 0.000 0.000 0.264 53 N C -1.329 174.184 175.510 0.005 0.000 1.238 53 N CA -0.222 52.838 53.050 0.016 0.000 0.889 53 N CB 0.586 39.066 38.487 -0.012 0.000 1.196 53 N HN 0.196 nan 8.380 nan 0.000 0.511 54 Y N 1.750 121.984 120.300 -0.109 0.000 2.425 54 Y HA 0.144 4.694 4.550 0.000 0.000 0.331 54 Y C -0.024 175.852 175.900 -0.040 0.000 1.157 54 Y CA -0.099 57.902 58.100 -0.164 0.000 1.372 54 Y CB 0.625 38.955 38.460 -0.216 0.000 1.253 54 Y HN -0.041 nan 8.280 nan 0.000 0.536 55 D N 3.824 123.832 120.400 -0.654 0.000 2.453 55 D HA 0.117 4.757 4.640 0.000 0.000 0.238 55 D C 0.484 176.305 176.300 -0.798 0.000 1.088 55 D CA 0.078 53.762 54.000 -0.525 0.000 0.854 55 D CB 1.332 41.977 40.800 -0.258 0.000 1.076 55 D HN 0.716 nan 8.370 nan 0.000 0.533 56 S N 3.685 118.980 115.700 -0.675 0.000 2.387 56 S HA -0.133 4.337 4.470 0.000 0.000 0.226 56 S C 1.888 176.438 174.600 -0.083 0.000 1.026 56 S CA 0.252 58.207 58.200 -0.407 0.000 0.972 56 S CB -0.078 63.090 63.200 -0.054 0.000 0.814 56 S HN 0.425 nan 8.310 nan 0.000 0.477 57 M N 1.879 121.440 119.600 -0.063 0.000 2.159 57 M HA 0.037 4.517 4.480 0.000 0.000 0.263 57 M C 2.303 178.667 176.300 0.106 0.000 1.063 57 M CA 1.537 56.870 55.300 0.055 0.000 1.110 57 M CB -1.060 31.548 32.600 0.014 0.000 1.374 57 M HN 0.508 nan 8.290 nan 0.000 0.411 58 K N -0.039 120.354 120.400 -0.012 0.000 2.062 58 K HA -0.184 4.136 4.320 0.000 0.000 0.205 58 K C 1.687 178.300 176.600 0.021 0.000 1.051 58 K CA 1.462 57.744 56.287 -0.008 0.000 0.941 58 K CB -0.056 32.406 32.500 -0.063 0.000 0.719 58 K HN 0.080 nan 8.250 nan 0.000 0.440 59 D N 0.377 120.783 120.400 0.009 0.000 2.116 59 D HA -0.229 4.411 4.640 0.000 0.000 0.193 59 D C 1.719 178.148 176.300 0.215 0.000 0.998 59 D CA 1.222 55.300 54.000 0.129 0.000 0.836 59 D CB -0.242 40.699 40.800 0.235 0.000 0.951 59 D HN 0.299 nan 8.370 nan 0.000 0.449 60 F N 0.814 120.821 119.950 0.096 0.000 2.146 60 F HA -0.106 4.421 4.527 0.000 0.000 0.298 60 F C 2.226 178.126 175.800 0.166 0.000 1.096 60 F CA 1.263 59.360 58.000 0.160 0.000 1.275 60 F CB -0.060 38.982 39.000 0.069 0.000 1.008 60 F HN -0.136 nan 8.300 nan 0.000 0.480 61 E N 0.850 121.027 120.200 -0.039 0.000 2.077 61 E HA -0.210 4.140 4.350 0.000 0.000 0.193 61 E C 2.040 178.538 176.600 -0.170 0.000 0.989 61 E CA 1.775 58.068 56.400 -0.177 0.000 0.800 61 E CB -0.258 29.444 29.700 0.003 0.000 0.746 61 E HN 0.583 nan 8.360 nan 0.000 0.452 62 E N -0.712 119.447 120.200 -0.069 0.000 2.110 62 E HA -0.178 4.172 4.350 0.000 0.000 0.193 62 E C 2.067 178.617 176.600 -0.083 0.000 0.988 62 E CA 1.250 57.618 56.400 -0.053 0.000 0.804 62 E CB -0.111 29.585 29.700 -0.008 0.000 0.745 62 E HN 0.322 nan 8.360 nan 0.000 0.458 63 M N -0.058 119.495 119.600 -0.078 0.000 2.156 63 M HA -0.113 4.367 4.480 0.000 0.000 0.264 63 M C 2.444 178.610 176.300 -0.224 0.000 1.067 63 M CA 1.133 56.346 55.300 -0.145 0.000 1.131 63 M CB -0.127 32.422 32.600 -0.085 0.000 1.368 63 M HN -0.023 nan 8.290 nan 0.000 0.416 64 R N 1.029 121.422 120.500 -0.177 0.000 2.082 64 R HA -0.195 4.145 4.340 0.000 0.000 0.234 64 R C 2.038 178.269 176.300 -0.114 0.000 1.136 64 R CA 1.939 57.966 56.100 -0.122 0.000 0.935 64 R CB -0.152 29.864 30.300 -0.473 0.000 0.842 64 R HN 0.207 nan 8.270 nan 0.000 0.430 65 K N -0.220 120.100 120.400 -0.132 0.000 2.107 65 K HA -0.185 4.135 4.320 0.000 0.000 0.211 65 K C 1.867 178.421 176.600 -0.077 0.000 1.049 65 K CA 1.955 58.192 56.287 -0.083 0.000 0.927 65 K CB -0.229 32.229 32.500 -0.070 0.000 0.714 65 K HN 0.327 nan 8.250 nan 0.000 0.452 66 A N -0.318 122.441 122.820 -0.102 0.000 2.209 66 A HA 0.123 4.443 4.320 0.000 0.000 0.212 66 A C 1.463 178.982 177.584 -0.107 0.000 1.158 66 A CA 1.074 53.051 52.037 -0.100 0.000 0.742 66 A CB -0.464 18.469 19.000 -0.112 0.000 0.790 66 A HN 0.481 nan 8.150 nan 0.000 0.472 67 G N -0.150 108.584 108.800 -0.111 0.000 2.143 67 G HA2 -0.351 3.609 3.960 0.000 0.000 0.249 67 G HA3 -0.351 3.609 3.960 0.000 0.000 0.249 67 G C 0.916 175.729 174.900 -0.145 0.000 0.981 67 G CA 0.723 45.770 45.100 -0.089 0.000 0.665 67 G HN 1.329 nan 8.290 nan 0.000 0.528 68 I N -2.643 117.749 120.570 -0.297 0.000 2.454 68 I HA 0.314 4.484 4.170 0.000 0.000 0.254 68 I C 1.133 177.026 176.117 -0.373 0.000 1.156 68 I CA 0.448 61.506 61.300 -0.403 0.000 1.433 68 I CB -0.136 37.522 38.000 -0.570 0.000 1.082 68 I HN 0.095 nan 8.210 nan 0.000 0.432 69 F N 1.378 121.334 119.950 0.009 0.000 2.385 69 F HA 0.277 4.804 4.527 0.000 0.000 0.336 69 F C 1.606 177.429 175.800 0.039 0.000 1.100 69 F CA -0.413 57.614 58.000 0.046 0.000 1.116 69 F CB 1.172 40.226 39.000 0.089 0.000 1.166 69 F HN -0.020 nan 8.300 nan 0.000 0.511 70 Q N 1.175 121.136 119.800 0.269 0.000 2.187 70 Q HA -0.131 4.209 4.340 0.000 0.000 0.199 70 Q C 1.817 177.905 176.000 0.146 0.000 0.957 70 Q CA 1.740 57.637 55.803 0.157 0.000 0.857 70 Q CB 0.154 28.965 28.738 0.121 0.000 0.929 70 Q HN 0.797 nan 8.270 nan 0.000 0.453 71 S N -1.333 114.469 115.700 0.170 0.000 2.517 71 S HA 0.361 4.831 4.470 0.000 0.000 0.214 71 S C 0.434 175.094 174.600 0.099 0.000 0.991 71 S CA 0.040 58.300 58.200 0.100 0.000 0.906 71 S CB 0.896 64.127 63.200 0.053 0.000 0.789 71 S HN 0.314 nan 8.310 nan 0.000 0.513 72 A N 1.841 124.760 122.820 0.165 0.000 2.815 72 A HA 0.633 4.953 4.320 0.000 0.000 0.318 72 A C -0.126 177.573 177.584 0.192 0.000 1.186 72 A CA -0.809 51.331 52.037 0.172 0.000 0.754 72 A CB 0.703 19.832 19.000 0.214 0.000 1.151 72 A HN 0.114 nan 8.150 nan 0.000 0.452 73 K N 0.000 120.474 120.400 0.123 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.340 56.287 0.089 0.000 0.838 73 K CB 0.000 32.538 32.500 0.063 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543