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 3dsp_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDMSNVVKTY DLQDGSKVHV FKDGKMGMEN KFGKSMNMPE GKVMETRDGT DATA SEQUENCE KIIMKGNEIF RLDEAL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.089 176.094 -0.009 0.000 1.182 1 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 1 V CB 0.000 31.672 31.823 -0.252 0.000 1.184 2 D N 4.716 125.154 120.400 0.062 0.000 2.365 2 D HA 0.319 4.959 4.640 -0.000 0.000 0.237 2 D C 0.820 177.180 176.300 0.101 0.000 1.190 2 D CA -0.298 53.736 54.000 0.057 0.000 0.867 2 D CB 1.225 42.046 40.800 0.035 0.000 1.050 2 D HN 0.453 nan 8.370 nan 0.000 0.491 3 M N 2.075 121.687 119.600 0.019 0.000 2.618 3 M HA -0.030 4.450 4.480 -0.000 0.000 0.240 3 M C 1.703 178.025 176.300 0.036 0.000 1.123 3 M CA 0.193 55.490 55.300 -0.004 0.000 1.060 3 M CB -0.553 32.020 32.600 -0.044 0.000 1.535 3 M HN 0.232 nan 8.290 nan 0.000 0.507 4 S N 1.901 117.633 115.700 0.053 0.000 2.365 4 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 4 S C 1.531 176.172 174.600 0.068 0.000 1.039 4 S CA 1.472 59.700 58.200 0.046 0.000 1.033 4 S CB -0.160 63.061 63.200 0.035 0.000 0.887 4 S HN 0.545 nan 8.310 nan 0.000 0.447 5 N N 0.492 119.272 118.700 0.133 0.000 2.205 5 N HA 0.190 4.930 4.740 -0.000 0.000 0.201 5 N C -0.585 175.057 175.510 0.219 0.000 1.128 5 N CA 0.044 53.196 53.050 0.171 0.000 0.867 5 N CB 0.447 39.040 38.487 0.176 0.000 0.996 5 N HN 0.128 nan 8.380 nan 0.000 0.503 6 V N 2.416 122.418 119.914 0.146 0.000 2.485 6 V HA -0.018 4.102 4.120 -0.000 0.000 0.287 6 V C 1.756 177.830 176.094 -0.033 0.000 1.022 6 V CA 0.105 62.377 62.300 -0.047 0.000 1.067 6 V CB 1.030 32.754 31.823 -0.164 0.000 0.967 6 V HN 0.092 nan 8.190 nan 0.000 0.479 7 V N 2.112 121.997 119.914 -0.048 0.000 3.307 7 V HA 0.389 4.509 4.120 -0.000 0.000 0.253 7 V C 0.548 176.592 176.094 -0.082 0.000 1.149 7 V CA 0.582 62.859 62.300 -0.040 0.000 1.112 7 V CB -0.250 31.566 31.823 -0.012 0.000 0.777 7 V HN 0.742 nan 8.190 nan 0.000 0.464 8 K N -0.137 120.191 120.400 -0.119 0.000 2.543 8 K HA 0.588 4.908 4.320 -0.000 0.000 0.255 8 K C -1.417 175.064 176.600 -0.199 0.000 0.934 8 K CA -0.191 55.981 56.287 -0.193 0.000 0.810 8 K CB 2.415 34.762 32.500 -0.256 0.000 1.315 8 K HN 0.179 nan 8.250 nan 0.000 0.433 9 T N 3.223 117.632 114.554 -0.242 0.000 2.809 9 T HA 0.376 4.726 4.350 -0.000 0.000 0.284 9 T C -1.400 173.109 174.700 -0.317 0.000 0.992 9 T CA -0.411 61.575 62.100 -0.189 0.000 0.957 9 T CB 0.259 69.118 68.868 -0.016 0.000 0.942 9 T HN 0.327 nan 8.240 nan 0.000 0.439 10 Y N 1.733 121.944 120.300 -0.149 0.000 2.367 10 Y HA 0.293 4.840 4.550 -0.005 0.000 0.342 10 Y C 0.705 176.524 175.900 -0.134 0.000 0.979 10 Y CA -0.948 57.083 58.100 -0.115 0.000 1.161 10 Y CB 0.649 39.050 38.460 -0.098 0.000 1.155 10 Y HN 0.516 nan 8.280 nan 0.000 0.503 11 D N 5.612 126.028 120.400 0.026 0.000 2.347 11 D HA 0.268 4.908 4.640 -0.000 0.000 0.235 11 D C -0.301 176.002 176.300 0.004 0.000 1.149 11 D CA -0.023 53.972 54.000 -0.009 0.000 0.850 11 D CB 1.331 42.121 40.800 -0.017 0.000 1.061 11 D HN 0.470 nan 8.370 nan 0.000 0.487 12 L N 1.793 123.007 121.223 -0.015 0.000 2.399 12 L HA 0.168 4.508 4.340 -0.000 0.000 0.265 12 L C 1.884 178.739 176.870 -0.025 0.000 1.089 12 L CA -0.819 54.011 54.840 -0.017 0.000 0.802 12 L CB 1.210 43.250 42.059 -0.031 0.000 1.180 12 L HN 0.157 nan 8.230 nan 0.000 0.454 13 Q N 1.093 120.880 119.800 -0.022 0.000 2.291 13 Q HA -0.160 4.180 4.340 -0.000 0.000 0.205 13 Q C 0.920 176.900 176.000 -0.033 0.000 0.970 13 Q CA 1.457 57.245 55.803 -0.024 0.000 0.876 13 Q CB -0.068 28.659 28.738 -0.018 0.000 0.935 13 Q HN 0.805 nan 8.270 nan 0.000 0.455 14 D N -1.646 118.731 120.400 -0.039 0.000 2.349 14 D HA 0.087 4.727 4.640 -0.000 0.000 0.224 14 D C 1.137 177.392 176.300 -0.076 0.000 1.029 14 D CA 0.834 54.805 54.000 -0.049 0.000 0.879 14 D CB 0.201 40.977 40.800 -0.040 0.000 0.906 14 D HN 0.227 nan 8.370 nan 0.000 0.528 15 G N -0.132 108.622 108.800 -0.076 0.000 2.254 15 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.225 15 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.225 15 G C 0.565 175.407 174.900 -0.097 0.000 1.003 15 G CA 0.201 45.239 45.100 -0.103 0.000 0.622 15 G HN 0.816 nan 8.290 nan 0.000 0.507 16 S N 0.117 115.769 115.700 -0.081 0.000 2.608 16 S HA 0.688 5.158 4.470 -0.000 0.000 0.261 16 S C -0.104 174.455 174.600 -0.069 0.000 1.314 16 S CA 0.202 58.364 58.200 -0.064 0.000 0.992 16 S CB 1.704 64.876 63.200 -0.048 0.000 0.935 16 S HN 0.550 nan 8.310 nan 0.000 0.564 17 K N 0.363 120.707 120.400 -0.093 0.000 2.427 17 K HA 0.564 4.884 4.320 -0.000 0.000 0.252 17 K C -1.739 174.653 176.600 -0.346 0.000 0.931 17 K CA -0.853 55.302 56.287 -0.221 0.000 0.793 17 K CB 2.312 34.651 32.500 -0.269 0.000 1.211 17 K HN 0.434 nan 8.250 nan 0.000 0.426 18 V N 3.946 123.676 119.914 -0.308 0.000 2.370 18 V HA 0.239 4.359 4.120 -0.000 0.000 0.283 18 V C -0.370 175.522 176.094 -0.337 0.000 1.023 18 V CA -0.741 61.423 62.300 -0.226 0.000 0.857 18 V CB 0.846 32.637 31.823 -0.053 0.000 0.985 18 V HN 0.670 nan 8.190 nan 0.000 0.443 19 H N 3.317 122.354 119.070 -0.056 0.000 2.457 19 H HA 0.622 5.178 4.556 -0.001 0.000 0.335 19 H C -0.736 174.389 175.328 -0.339 0.000 1.115 19 H CA -0.554 55.347 56.048 -0.245 0.000 1.219 19 H CB 2.309 31.817 29.762 -0.423 0.000 1.471 19 H HN 0.379 nan 8.280 nan 0.000 0.491 20 V N 4.402 124.184 119.914 -0.219 0.000 2.495 20 V HA 0.245 4.365 4.120 -0.000 0.000 0.298 20 V C -0.287 175.629 176.094 -0.295 0.000 1.031 20 V CA -0.640 61.555 62.300 -0.174 0.000 0.871 20 V CB 0.903 32.728 31.823 0.002 0.000 0.988 20 V HN 0.458 nan 8.190 nan 0.000 0.432 21 F N 2.133 122.122 119.950 0.066 0.000 2.408 21 F HA 0.461 4.989 4.527 0.003 0.000 0.325 21 F C 1.469 177.284 175.800 0.025 0.000 1.082 21 F CA -0.670 57.353 58.000 0.038 0.000 1.032 21 F CB 0.930 39.949 39.000 0.031 0.000 1.259 21 F HN 0.377 nan 8.300 nan 0.000 0.503 22 K N 0.606 121.141 120.400 0.225 0.000 2.209 22 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 22 K C 0.878 177.536 176.600 0.097 0.000 1.048 22 K CA 1.694 58.051 56.287 0.116 0.000 0.940 22 K CB -0.306 32.246 32.500 0.087 0.000 0.729 22 K HN 0.789 nan 8.250 nan 0.000 0.451 23 D N -1.207 119.261 120.400 0.114 0.000 2.336 23 D HA 0.020 4.660 4.640 -0.000 0.000 0.229 23 D C 1.032 177.382 176.300 0.084 0.000 1.061 23 D CA 0.790 54.834 54.000 0.073 0.000 0.875 23 D CB -0.067 40.756 40.800 0.039 0.000 0.904 23 D HN 0.333 nan 8.370 nan 0.000 0.525 24 G N 0.068 108.937 108.800 0.114 0.000 2.184 24 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.264 24 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.264 24 G C 0.338 175.322 174.900 0.140 0.000 0.975 24 G CA 0.283 45.445 45.100 0.103 0.000 0.642 24 G HN 0.485 nan 8.290 nan 0.000 0.536 25 K N -0.406 120.115 120.400 0.202 0.000 2.336 25 K HA 0.550 4.870 4.320 -0.000 0.000 0.262 25 K C 0.346 177.188 176.600 0.403 0.000 0.992 25 K CA 0.283 56.727 56.287 0.262 0.000 0.927 25 K CB 0.508 33.127 32.500 0.199 0.000 0.956 25 K HN 0.302 nan 8.250 nan 0.000 0.495 26 M N 0.428 120.225 119.600 0.328 0.000 2.457 26 M HA 0.401 4.881 4.480 -0.000 0.000 0.300 26 M C -0.796 175.673 176.300 0.282 0.000 1.141 26 M CA -0.418 55.013 55.300 0.219 0.000 0.901 26 M CB 2.415 35.088 32.600 0.122 0.000 1.687 26 M HN 0.743 nan 8.290 nan 0.000 0.449 27 G N 3.100 112.029 108.800 0.216 0.000 2.620 27 G HA2 0.733 4.693 3.960 -0.000 0.000 0.301 27 G HA3 0.733 4.693 3.960 -0.000 0.000 0.301 27 G C -2.055 172.934 174.900 0.148 0.000 1.347 27 G CA -0.619 44.639 45.100 0.263 0.000 0.971 27 G HN 0.712 nan 8.290 nan 0.000 0.488 28 M N 1.440 121.117 119.600 0.129 0.000 2.465 28 M HA 0.606 5.086 4.480 -0.000 0.000 0.316 28 M C -0.795 175.574 176.300 0.114 0.000 1.121 28 M CA -0.677 54.664 55.300 0.070 0.000 0.934 28 M CB 2.160 34.778 32.600 0.029 0.000 1.692 28 M HN 0.707 nan 8.290 nan 0.000 0.444 29 E N 2.154 122.415 120.200 0.102 0.000 2.312 29 E HA 0.496 4.846 4.350 -0.000 0.000 0.267 29 E C -1.380 175.256 176.600 0.060 0.000 0.894 29 E CA -1.132 55.336 56.400 0.112 0.000 0.773 29 E CB 1.249 31.052 29.700 0.172 0.000 1.241 29 E HN 0.715 nan 8.360 nan 0.000 0.432 30 N N 0.752 119.492 118.700 0.066 0.000 2.366 30 N HA -0.012 4.728 4.740 -0.000 0.000 0.277 30 N C 0.728 176.208 175.510 -0.050 0.000 1.275 30 N CA -0.402 52.663 53.050 0.026 0.000 0.964 30 N CB 0.389 38.926 38.487 0.084 0.000 1.167 30 N HN 0.732 nan 8.380 nan 0.000 0.568 31 K N -1.347 118.925 120.400 -0.213 0.000 2.360 31 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 31 K C 0.151 176.457 176.600 -0.490 0.000 1.046 31 K CA 1.264 57.304 56.287 -0.412 0.000 0.945 31 K CB -0.505 31.627 32.500 -0.615 0.000 0.750 31 K HN 0.444 nan 8.250 nan 0.000 0.464 32 F N 0.713 120.680 119.950 0.028 0.000 2.664 32 F HA 0.358 4.886 4.527 0.001 0.000 0.303 32 F C 1.161 176.982 175.800 0.035 0.000 1.092 32 F CA -0.149 57.867 58.000 0.027 0.000 1.305 32 F CB 0.779 39.792 39.000 0.022 0.000 1.054 32 F HN 0.243 nan 8.300 nan 0.000 0.565 33 G N 0.707 109.596 108.800 0.148 0.000 2.160 33 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 33 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 33 G C 0.021 175.000 174.900 0.131 0.000 1.022 33 G CA -0.352 44.825 45.100 0.129 0.000 0.741 33 G HN 0.118 nan 8.290 nan 0.000 0.508 34 K N 0.994 121.481 120.400 0.146 0.000 2.213 34 K HA 0.536 4.856 4.320 -0.000 0.000 0.270 34 K C 0.754 177.419 176.600 0.109 0.000 1.002 34 K CA -0.106 56.254 56.287 0.121 0.000 0.868 34 K CB 1.671 34.247 32.500 0.127 0.000 1.093 34 K HN 0.574 nan 8.250 nan 0.000 0.454 35 S N 4.474 120.233 115.700 0.098 0.000 2.642 35 S HA 0.039 4.509 4.470 -0.000 0.000 0.308 35 S C 0.257 174.906 174.600 0.081 0.000 1.255 35 S CA 0.179 58.437 58.200 0.096 0.000 1.057 35 S CB -0.259 62.991 63.200 0.083 0.000 0.785 35 S HN 0.579 nan 8.310 nan 0.000 0.500 36 M N 2.570 122.218 119.600 0.079 0.000 2.622 36 M HA 0.578 5.058 4.480 -0.000 0.000 0.276 36 M C -1.302 175.033 176.300 0.057 0.000 1.265 36 M CA -1.140 54.197 55.300 0.062 0.000 0.850 36 M CB 1.322 33.956 32.600 0.057 0.000 1.720 36 M HN 0.360 nan 8.290 nan 0.000 0.465 37 N N 2.130 120.857 118.700 0.045 0.000 2.497 37 N HA 0.312 5.052 4.740 -0.000 0.000 0.271 37 N C -1.114 174.415 175.510 0.031 0.000 1.142 37 N CA -0.031 53.043 53.050 0.040 0.000 0.965 37 N CB 1.398 39.904 38.487 0.032 0.000 1.077 37 N HN 0.788 nan 8.380 nan 0.000 0.462 38 M N 4.100 123.719 119.600 0.031 0.000 2.217 38 M HA 0.168 4.648 4.480 -0.000 0.000 0.352 38 M C -1.975 174.331 176.300 0.009 0.000 1.376 38 M CA -1.155 54.155 55.300 0.016 0.000 1.107 38 M CB 0.556 33.165 32.600 0.016 0.000 1.723 38 M HN 0.243 nan 8.290 nan 0.000 0.461 39 P HA 0.066 nan 4.420 nan 0.000 0.271 39 P C -1.341 175.954 177.300 -0.008 0.000 1.220 39 P CA 0.114 63.211 63.100 -0.004 0.000 0.768 39 P CB 0.470 32.163 31.700 -0.011 0.000 0.848 40 E N 1.674 121.872 120.200 -0.004 0.000 2.249 40 E HA 0.388 4.738 4.350 -0.000 0.000 0.280 40 E C 0.830 177.417 176.600 -0.021 0.000 1.016 40 E CA -0.434 55.963 56.400 -0.005 0.000 0.830 40 E CB 0.124 29.827 29.700 0.004 0.000 1.081 40 E HN 0.723 nan 8.360 nan 0.000 0.395 41 G N 4.134 112.912 108.800 -0.036 0.000 2.305 41 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.287 41 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.287 41 G C -0.015 174.853 174.900 -0.054 0.000 1.036 41 G CA 0.872 45.935 45.100 -0.063 0.000 0.887 41 G HN 0.412 nan 8.290 nan 0.000 0.505 42 K N 0.218 120.592 120.400 -0.044 0.000 2.323 42 K HA 0.550 4.870 4.320 -0.000 0.000 0.259 42 K C 0.393 176.965 176.600 -0.047 0.000 0.947 42 K CA -0.786 55.477 56.287 -0.040 0.000 0.819 42 K CB 1.659 34.141 32.500 -0.030 0.000 1.109 42 K HN -0.005 nan 8.250 nan 0.000 0.429 43 V N 5.573 125.459 119.914 -0.047 0.000 2.715 43 V HA 0.200 4.320 4.120 -0.000 0.000 0.299 43 V C 0.256 176.324 176.094 -0.043 0.000 1.054 43 V CA 0.190 62.462 62.300 -0.047 0.000 1.077 43 V CB 0.935 32.733 31.823 -0.041 0.000 0.972 43 V HN 0.794 nan 8.190 nan 0.000 0.484 44 M N 4.045 123.615 119.600 -0.050 0.000 2.204 44 M HA 0.407 4.887 4.480 -0.000 0.000 0.293 44 M C -0.499 175.777 176.300 -0.041 0.000 0.994 44 M CA -0.229 55.042 55.300 -0.049 0.000 0.925 44 M CB 2.212 34.771 32.600 -0.067 0.000 1.577 44 M HN 0.640 nan 8.290 nan 0.000 0.439 45 E N 2.165 122.349 120.200 -0.028 0.000 2.259 45 E HA 0.338 4.688 4.350 -0.000 0.000 0.281 45 E C -0.446 176.149 176.600 -0.010 0.000 1.027 45 E CA -0.295 56.095 56.400 -0.016 0.000 0.838 45 E CB 1.253 30.945 29.700 -0.014 0.000 1.066 45 E HN 0.658 nan 8.360 nan 0.000 0.401 46 T N 1.315 115.872 114.554 0.006 0.000 2.934 46 T HA 0.299 4.649 4.350 -0.000 0.000 0.283 46 T C 1.005 175.713 174.700 0.012 0.000 1.005 46 T CA -0.629 61.485 62.100 0.022 0.000 1.041 46 T CB 1.521 70.427 68.868 0.063 0.000 1.042 46 T HN 0.550 nan 8.240 nan 0.000 0.505 47 R N 0.304 120.809 120.500 0.009 0.000 2.152 47 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 47 R C 1.527 177.829 176.300 0.003 0.000 1.117 47 R CA 1.589 57.689 56.100 0.000 0.000 0.981 47 R CB -0.117 30.180 30.300 -0.006 0.000 0.870 47 R HN 0.852 nan 8.270 nan 0.000 0.451 48 D N -1.633 118.772 120.400 0.010 0.000 2.325 48 D HA 0.042 4.682 4.640 -0.000 0.000 0.225 48 D C 0.950 177.257 176.300 0.011 0.000 1.096 48 D CA 0.837 54.841 54.000 0.008 0.000 0.844 48 D CB 0.572 41.375 40.800 0.005 0.000 0.925 48 D HN 0.288 nan 8.370 nan 0.000 0.513 49 G N -0.877 107.930 108.800 0.013 0.000 2.218 49 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 49 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 49 G C 0.411 175.319 174.900 0.014 0.000 0.994 49 G CA 0.278 45.384 45.100 0.010 0.000 0.637 49 G HN 0.629 nan 8.290 nan 0.000 0.505 50 T N 0.018 114.587 114.554 0.024 0.000 2.880 50 T HA 0.694 5.044 4.350 -0.000 0.000 0.279 50 T C -0.288 174.424 174.700 0.019 0.000 0.990 50 T CA 0.006 62.123 62.100 0.027 0.000 0.938 50 T CB 0.860 69.755 68.868 0.046 0.000 1.206 50 T HN 0.273 nan 8.240 nan 0.000 0.573 51 K N 1.108 121.516 120.400 0.013 0.000 2.422 51 K HA 0.618 4.938 4.320 -0.000 0.000 0.251 51 K C -0.796 175.792 176.600 -0.020 0.000 0.933 51 K CA -0.737 55.546 56.287 -0.007 0.000 0.798 51 K CB 1.916 34.410 32.500 -0.011 0.000 1.238 51 K HN 0.641 nan 8.250 nan 0.000 0.428 52 I N -0.485 120.046 120.570 -0.064 0.000 2.846 52 I HA 0.682 4.852 4.170 -0.000 0.000 0.307 52 I C -0.964 175.106 176.117 -0.079 0.000 1.053 52 I CA -1.064 60.171 61.300 -0.108 0.000 1.050 52 I CB 1.894 39.703 38.000 -0.317 0.000 1.239 52 I HN 0.640 nan 8.210 nan 0.000 0.439 53 I N 4.466 125.016 120.570 -0.034 0.000 2.722 53 I HA 0.408 4.578 4.170 -0.000 0.000 0.295 53 I C -1.420 174.737 176.117 0.066 0.000 1.161 53 I CA -0.841 60.446 61.300 -0.022 0.000 1.032 53 I CB 2.115 40.076 38.000 -0.065 0.000 1.244 53 I HN 0.732 nan 8.210 nan 0.000 0.421 54 M N 7.079 126.700 119.600 0.035 0.000 2.238 54 M HA 0.464 4.944 4.480 -0.000 0.000 0.350 54 M C -1.625 174.738 176.300 0.105 0.000 1.138 54 M CA -0.263 55.094 55.300 0.095 0.000 1.040 54 M CB 1.102 33.718 32.600 0.027 0.000 1.639 54 M HN 0.630 nan 8.290 nan 0.000 0.451 55 K N 2.200 122.737 120.400 0.227 0.000 2.553 55 K HA 0.519 4.839 4.320 -0.000 0.000 0.250 55 K C -0.093 176.627 176.600 0.201 0.000 0.953 55 K CA 0.258 56.639 56.287 0.156 0.000 0.800 55 K CB 1.541 34.052 32.500 0.019 0.000 1.243 55 K HN 0.903 nan 8.250 nan 0.000 0.435 56 G N 3.976 112.840 108.800 0.107 0.000 2.372 56 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.297 56 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.297 56 G C 0.125 175.071 174.900 0.077 0.000 1.005 56 G CA 0.813 45.965 45.100 0.086 0.000 1.173 56 G HN 0.930 nan 8.290 nan 0.000 0.511 57 N N -1.051 117.689 118.700 0.065 0.000 2.696 57 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 57 N C 0.082 175.613 175.510 0.035 0.000 1.090 57 N CA 2.162 55.242 53.050 0.051 0.000 0.716 57 N CB -0.674 37.840 38.487 0.044 0.000 1.020 57 N HN 0.942 nan 8.380 nan 0.000 0.548 58 E N -0.288 119.938 120.200 0.044 0.000 2.317 58 E HA 0.440 4.790 4.350 -0.000 0.000 0.270 58 E C -0.182 176.402 176.600 -0.026 0.000 0.885 58 E CA -0.868 55.505 56.400 -0.046 0.000 0.760 58 E CB 1.509 31.118 29.700 -0.152 0.000 1.227 58 E HN 0.088 nan 8.360 nan 0.000 0.434 59 I N 2.772 123.269 120.570 -0.122 0.000 2.354 59 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 59 I C -0.549 175.458 176.117 -0.182 0.000 0.989 59 I CA -0.404 60.846 61.300 -0.085 0.000 1.188 59 I CB 0.296 38.203 38.000 -0.155 0.000 1.342 59 I HN 0.404 nan 8.210 nan 0.000 0.457 60 F N 5.267 125.168 119.950 -0.080 0.000 2.450 60 F HA 0.607 5.135 4.527 0.001 0.000 0.332 60 F C 0.534 176.291 175.800 -0.072 0.000 1.093 60 F CA -0.594 57.374 58.000 -0.053 0.000 1.003 60 F CB 1.707 40.680 39.000 -0.045 0.000 1.151 60 F HN 0.402 nan 8.300 nan 0.000 0.474 61 R N 2.372 122.951 120.500 0.132 0.000 2.795 61 R HA 0.545 4.885 4.340 -0.000 0.000 0.275 61 R C -1.224 175.122 176.300 0.077 0.000 0.981 61 R CA -0.932 55.213 56.100 0.074 0.000 0.917 61 R CB 1.546 31.890 30.300 0.073 0.000 1.202 61 R HN 0.707 nan 8.270 nan 0.000 0.469 62 L N 2.534 123.787 121.223 0.050 0.000 2.615 62 L HA -0.089 4.251 4.340 -0.000 0.000 0.284 62 L C 0.100 176.995 176.870 0.041 0.000 1.237 62 L CA 0.656 55.519 54.840 0.039 0.000 0.905 62 L CB 0.136 42.210 42.059 0.025 0.000 1.149 62 L HN 0.585 nan 8.230 nan 0.000 0.499 63 D N 3.340 123.762 120.400 0.038 0.000 2.316 63 D HA 0.018 4.658 4.640 -0.000 0.000 0.245 63 D C 0.842 177.157 176.300 0.025 0.000 1.171 63 D CA -0.181 53.840 54.000 0.035 0.000 0.856 63 D CB 1.101 41.922 40.800 0.036 0.000 1.090 63 D HN 0.391 nan 8.370 nan 0.000 0.476 64 E N 2.834 123.048 120.200 0.023 0.000 2.208 64 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 64 E C 1.779 178.387 176.600 0.014 0.000 0.988 64 E CA 0.482 56.892 56.400 0.018 0.000 0.828 64 E CB -0.119 29.592 29.700 0.017 0.000 0.763 64 E HN 0.628 nan 8.360 nan 0.000 0.478 65 A N 1.255 124.084 122.820 0.015 0.000 1.958 65 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 65 A C 1.557 179.148 177.584 0.011 0.000 1.178 65 A CA 1.132 53.176 52.037 0.012 0.000 0.642 65 A CB -0.463 18.544 19.000 0.013 0.000 0.816 65 A HN 0.141 nan 8.150 nan 0.000 0.453 66 L N 0.000 121.230 121.223 0.012 0.000 2.949 66 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 66 L CA 0.000 54.846 54.840 0.010 0.000 0.813 66 L CB 0.000 42.065 42.059 0.010 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502