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 2qif_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQKTLQVEG MSCQHCVKAV ETSVGELDGV SAVHVNLEAG KVDVSFDADK DATA SEQUENCE VSVKDIADAI EDQGYDVAK 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 0.000 1 M C 0.000 176.136 176.300 -0.273 0.000 0.000 1 M CA 0.000 55.192 55.300 -0.180 0.000 0.000 1 M CB 0.000 32.521 32.600 -0.132 0.000 0.000 2 E N 1.128 121.010 120.200 -0.530 0.000 2.244 2 E HA 0.696 5.050 4.350 0.006 0.000 0.266 2 E C -1.148 175.116 176.600 -0.561 0.000 0.914 2 E CA -0.878 55.153 56.400 -0.614 0.000 0.794 2 E CB 2.200 31.344 29.700 -0.927 0.000 1.210 2 E HN 0.403 nan 8.360 nan 0.000 0.414 3 Q N 1.595 121.242 119.800 -0.255 0.000 2.310 3 Q HA 0.429 4.772 4.340 0.006 0.000 0.270 3 Q C -1.224 174.800 176.000 0.040 0.000 1.025 3 Q CA -0.710 55.050 55.803 -0.072 0.000 0.772 3 Q CB 2.183 30.899 28.738 -0.036 0.000 1.253 3 Q HN 0.171 nan 8.270 nan 0.000 0.450 4 K N 0.539 121.042 120.400 0.172 0.000 2.426 4 K HA 0.718 5.042 4.320 0.006 0.000 0.251 4 K C -1.210 175.462 176.600 0.120 0.000 0.941 4 K CA -0.327 56.062 56.287 0.171 0.000 0.808 4 K CB 1.833 34.500 32.500 0.278 0.000 1.265 4 K HN 0.509 nan 8.250 nan 0.000 0.432 5 T N 4.152 118.754 114.554 0.079 0.000 2.779 5 T HA 0.520 4.873 4.350 0.006 0.000 0.280 5 T C -0.934 173.793 174.700 0.045 0.000 0.987 5 T CA -0.558 61.576 62.100 0.056 0.000 0.966 5 T CB 0.407 69.299 68.868 0.041 0.000 0.933 5 T HN 0.330 nan 8.240 nan 0.000 0.442 6 L N 3.341 124.585 121.223 0.034 0.000 2.296 6 L HA 0.526 4.870 4.340 0.006 0.000 0.286 6 L C 0.163 177.042 176.870 0.015 0.000 1.023 6 L CA -0.743 54.110 54.840 0.023 0.000 0.812 6 L CB 1.522 43.589 42.059 0.014 0.000 1.223 6 L HN 0.474 nan 8.230 nan 0.000 0.421 7 Q N 2.476 122.285 119.800 0.014 0.000 2.295 7 Q HA 0.554 4.898 4.340 0.006 0.000 0.259 7 Q C -1.308 174.699 176.000 0.011 0.000 0.976 7 Q CA -0.050 55.759 55.803 0.010 0.000 0.923 7 Q CB 1.175 29.920 28.738 0.012 0.000 1.185 7 Q HN 0.457 nan 8.270 nan 0.000 0.410 8 V N 4.349 124.266 119.914 0.004 0.000 2.656 8 V HA 0.462 4.586 4.120 0.006 0.000 0.307 8 V C -0.859 175.240 176.094 0.009 0.000 1.051 8 V CA -0.891 61.415 62.300 0.010 0.000 0.893 8 V CB 2.089 33.902 31.823 -0.016 0.000 0.999 8 V HN 0.801 nan 8.190 nan 0.000 0.426 9 E N 2.062 122.289 120.200 0.045 0.000 2.183 9 E HA 0.712 5.065 4.350 0.006 0.000 0.271 9 E C 0.741 177.409 176.600 0.114 0.000 0.919 9 E CA 0.401 56.833 56.400 0.054 0.000 0.781 9 E CB 1.660 31.390 29.700 0.051 0.000 1.140 9 E HN 0.971 nan 8.360 nan 0.000 0.402 10 G N 2.326 111.185 108.800 0.098 0.000 2.231 10 G HA2 -0.239 3.725 3.960 0.006 0.000 0.206 10 G HA3 -0.239 3.725 3.960 0.006 0.000 0.206 10 G C 0.154 175.158 174.900 0.174 0.000 0.996 10 G CA -0.475 44.741 45.100 0.193 0.000 0.645 10 G HN 0.392 nan 8.290 nan 0.000 0.498 11 M N 1.893 121.433 119.600 -0.101 0.000 2.219 11 M HA 0.448 4.932 4.480 0.006 0.000 0.353 11 M C 1.482 177.742 176.300 -0.067 0.000 1.304 11 M CA 0.853 55.999 55.300 -0.256 0.000 1.115 11 M CB 1.308 33.648 32.600 -0.434 0.000 1.664 11 M HN 0.453 nan 8.290 nan 0.000 0.459 12 S N 0.820 116.515 115.700 -0.009 0.000 2.604 12 S HA 0.273 4.746 4.470 0.006 0.000 0.235 12 S C 0.203 174.813 174.600 0.017 0.000 1.043 12 S CA -0.193 58.019 58.200 0.020 0.000 0.997 12 S CB 0.098 63.332 63.200 0.056 0.000 0.956 12 S HN 0.917 nan 8.310 nan 0.000 0.535 13 C N 0.399 119.707 119.300 0.014 0.000 3.284 13 C HA 0.694 5.157 4.460 0.006 0.000 0.348 13 C C 1.240 176.219 174.990 -0.018 0.000 1.448 13 C CA -0.151 58.874 59.018 0.012 0.000 1.223 13 C CB 1.022 28.802 27.740 0.067 0.000 1.588 13 C HN 0.360 nan 8.230 nan 0.000 0.451 14 Q N 0.719 120.476 119.800 -0.072 0.000 2.135 14 Q HA -0.138 4.205 4.340 0.006 0.000 0.204 14 Q C 1.374 177.325 176.000 -0.083 0.000 0.981 14 Q CA 2.763 58.502 55.803 -0.106 0.000 0.856 14 Q CB -0.952 27.688 28.738 -0.164 0.000 0.902 14 Q HN 0.934 nan 8.270 nan 0.000 0.425 15 H N -0.447 118.630 119.070 0.010 0.000 2.387 15 H HA -0.085 4.474 4.556 0.005 0.000 0.299 15 H C 1.823 177.172 175.328 0.035 0.000 1.099 15 H CA 1.392 57.455 56.048 0.024 0.000 1.315 15 H CB -0.123 29.659 29.762 0.034 0.000 1.380 15 H HN 0.390 nan 8.280 nan 0.000 0.513 16 C N -0.347 119.039 119.300 0.143 0.000 2.446 16 C HA -0.106 4.358 4.460 0.006 0.000 0.277 16 C C 2.817 177.776 174.990 -0.051 0.000 1.275 16 C CA 0.629 59.686 59.018 0.064 0.000 1.727 16 C CB -0.673 27.021 27.740 -0.076 0.000 2.010 16 C HN 0.391 nan 8.230 nan 0.000 0.486 17 V N 1.357 121.234 119.914 -0.062 0.000 2.287 17 V HA -0.245 3.878 4.120 0.006 0.000 0.248 17 V C 2.536 178.619 176.094 -0.018 0.000 1.053 17 V CA 2.325 64.588 62.300 -0.062 0.000 1.027 17 V CB -0.618 31.177 31.823 -0.047 0.000 0.646 17 V HN 0.491 nan 8.190 nan 0.000 0.447 18 K N 0.685 121.093 120.400 0.013 0.000 2.097 18 K HA -0.046 4.277 4.320 0.006 0.000 0.205 18 K C 2.067 178.695 176.600 0.047 0.000 1.050 18 K CA 1.521 57.824 56.287 0.028 0.000 0.938 18 K CB -0.629 31.896 32.500 0.042 0.000 0.718 18 K HN 0.397 nan 8.250 nan 0.000 0.442 19 A N -0.001 122.868 122.820 0.083 0.000 1.902 19 A HA -0.111 4.212 4.320 0.006 0.000 0.217 19 A C 2.279 179.919 177.584 0.094 0.000 1.181 19 A CA 1.851 53.952 52.037 0.106 0.000 0.623 19 A CB -0.727 18.382 19.000 0.182 0.000 0.818 19 A HN 0.129 nan 8.150 nan 0.000 0.443 20 V N -0.108 119.851 119.914 0.074 0.000 2.358 20 V HA -0.231 3.893 4.120 0.006 0.000 0.246 20 V C 2.391 178.490 176.094 0.008 0.000 1.047 20 V CA 2.195 64.524 62.300 0.047 0.000 1.035 20 V CB -0.769 31.041 31.823 -0.021 0.000 0.658 20 V HN 0.635 nan 8.190 nan 0.000 0.452 21 E N -0.206 119.987 120.200 -0.012 0.000 2.077 21 E HA -0.180 4.174 4.350 0.006 0.000 0.193 21 E C 2.294 178.879 176.600 -0.025 0.000 0.989 21 E CA 1.774 58.152 56.400 -0.038 0.000 0.800 21 E CB -0.238 29.432 29.700 -0.051 0.000 0.746 21 E HN 0.558 nan 8.360 nan 0.000 0.452 22 T N 0.101 114.654 114.554 -0.002 0.000 2.737 22 T HA -0.167 4.186 4.350 0.006 0.000 0.265 22 T C 2.041 176.741 174.700 0.001 0.000 1.038 22 T CA 1.417 63.518 62.100 0.002 0.000 1.144 22 T CB -0.243 68.634 68.868 0.016 0.000 0.866 22 T HN 0.075 nan 8.240 nan 0.000 0.434 23 S N 0.386 116.092 115.700 0.011 0.000 2.355 23 S HA -0.090 4.383 4.470 0.006 0.000 0.222 23 S C 2.183 176.777 174.600 -0.009 0.000 1.031 23 S CA 1.124 59.328 58.200 0.006 0.000 0.993 23 S CB -0.511 62.701 63.200 0.021 0.000 0.859 23 S HN 0.273 nan 8.310 nan 0.000 0.453 24 V N 1.480 121.386 119.914 -0.014 0.000 2.407 24 V HA -0.045 4.079 4.120 0.006 0.000 0.248 24 V C 2.658 178.732 176.094 -0.033 0.000 1.055 24 V CA 1.801 64.082 62.300 -0.032 0.000 1.049 24 V CB -1.368 30.432 31.823 -0.038 0.000 0.662 24 V HN 0.644 nan 8.190 nan 0.000 0.455 25 G N -0.868 107.914 108.800 -0.030 0.000 2.534 25 G HA2 -0.141 3.823 3.960 0.006 0.000 0.217 25 G HA3 -0.141 3.823 3.960 0.006 0.000 0.217 25 G C 1.327 176.218 174.900 -0.016 0.000 1.128 25 G CA 0.284 45.367 45.100 -0.029 0.000 0.784 25 G HN 0.577 nan 8.290 nan 0.000 0.542 26 E N -0.419 119.773 120.200 -0.014 0.000 2.481 26 E HA 0.150 4.503 4.350 0.006 0.000 0.195 26 E C 0.354 176.948 176.600 -0.010 0.000 1.047 26 E CA -0.391 56.004 56.400 -0.009 0.000 0.867 26 E CB 0.130 29.826 29.700 -0.006 0.000 0.858 26 E HN 0.340 nan 8.360 nan 0.000 0.513 27 L N 2.148 123.361 121.223 -0.017 0.000 2.410 27 L HA 0.050 4.394 4.340 0.006 0.000 0.273 27 L C 0.344 177.211 176.870 -0.005 0.000 1.152 27 L CA -0.514 54.315 54.840 -0.020 0.000 0.855 27 L CB 0.276 42.309 42.059 -0.044 0.000 1.129 27 L HN -0.038 nan 8.230 nan 0.000 0.463 28 D N 2.283 122.683 120.400 0.000 0.000 2.493 28 D HA 0.280 4.923 4.640 0.006 0.000 0.240 28 D C 0.993 177.311 176.300 0.030 0.000 1.142 28 D CA 1.512 55.520 54.000 0.014 0.000 0.872 28 D CB 0.865 41.672 40.800 0.012 0.000 1.173 28 D HN 0.706 nan 8.370 nan 0.000 0.467 29 G N 2.045 110.872 108.800 0.045 0.000 2.232 29 G HA2 -0.221 3.743 3.960 0.006 0.000 0.226 29 G HA3 -0.221 3.743 3.960 0.006 0.000 0.226 29 G C 0.293 175.264 174.900 0.118 0.000 0.996 29 G CA 0.036 45.185 45.100 0.081 0.000 0.626 29 G HN 0.637 nan 8.290 nan 0.000 0.509 30 V N 2.259 122.227 119.914 0.090 0.000 2.637 30 V HA 0.461 4.585 4.120 0.006 0.000 0.296 30 V C 1.657 177.797 176.094 0.077 0.000 1.046 30 V CA 1.170 63.536 62.300 0.110 0.000 1.066 30 V CB 1.561 33.411 31.823 0.046 0.000 0.968 30 V HN 0.906 nan 8.190 nan 0.000 0.483 31 S N 2.364 118.115 115.700 0.085 0.000 2.514 31 S HA 0.601 5.074 4.470 0.006 0.000 0.223 31 S C 0.417 175.035 174.600 0.031 0.000 1.046 31 S CA 0.353 58.582 58.200 0.049 0.000 0.914 31 S CB 0.574 63.800 63.200 0.043 0.000 0.807 31 S HN 1.332 nan 8.310 nan 0.000 0.497 32 A N 0.298 123.136 122.820 0.030 0.000 2.594 32 A HA 0.731 5.055 4.320 0.006 0.000 0.296 32 A C -1.575 175.971 177.584 -0.064 0.000 1.061 32 A CA -0.446 51.576 52.037 -0.025 0.000 0.689 32 A CB 1.648 20.681 19.000 0.054 0.000 1.280 32 A HN 0.986 nan 8.150 nan 0.000 0.406 33 V N 2.242 122.006 119.914 -0.250 0.000 2.711 33 V HA 0.790 4.914 4.120 0.006 0.000 0.304 33 V C -1.523 174.284 176.094 -0.478 0.000 1.097 33 V CA -0.206 61.966 62.300 -0.214 0.000 0.906 33 V CB 1.830 33.582 31.823 -0.117 0.000 1.015 33 V HN 1.135 nan 8.190 nan 0.000 0.427 34 H N 3.114 122.191 119.070 0.012 0.000 2.928 34 H HA 0.830 5.388 4.556 0.003 0.000 0.371 34 H C -1.060 174.264 175.328 -0.007 0.000 1.186 34 H CA -0.701 55.347 56.048 0.000 0.000 1.134 34 H CB 2.427 32.190 29.762 0.001 0.000 1.824 34 H HN 0.579 nan 8.280 nan 0.000 0.554 35 V N 1.788 121.768 119.914 0.111 0.000 2.656 35 V HA 0.224 4.348 4.120 0.006 0.000 0.307 35 V C -0.337 175.771 176.094 0.025 0.000 1.051 35 V CA -0.993 61.328 62.300 0.035 0.000 0.893 35 V CB 1.819 33.634 31.823 -0.013 0.000 0.999 35 V HN 0.732 nan 8.190 nan 0.000 0.426 36 N N 3.330 122.035 118.700 0.008 0.000 2.527 36 N HA 0.151 4.894 4.740 0.006 0.000 0.236 36 N C 0.604 176.102 175.510 -0.019 0.000 0.999 36 N CA -0.389 52.659 53.050 -0.003 0.000 0.935 36 N CB 1.522 40.008 38.487 -0.001 0.000 1.132 36 N HN 0.696 nan 8.380 nan 0.000 0.511 37 L N 4.589 125.796 121.223 -0.025 0.000 2.056 37 L HA -0.036 4.308 4.340 0.006 0.000 0.207 37 L C 1.602 178.453 176.870 -0.031 0.000 1.078 37 L CA 1.924 56.740 54.840 -0.040 0.000 0.749 37 L CB -0.257 41.778 42.059 -0.040 0.000 0.901 37 L HN 0.460 nan 8.230 nan 0.000 0.433 38 E N 0.001 120.189 120.200 -0.021 0.000 2.110 38 E HA -0.114 4.239 4.350 0.006 0.000 0.193 38 E C 2.047 178.640 176.600 -0.013 0.000 0.988 38 E CA 1.456 57.847 56.400 -0.015 0.000 0.804 38 E CB -0.410 29.284 29.700 -0.011 0.000 0.745 38 E HN 0.612 nan 8.360 nan 0.000 0.458 39 A N -0.458 122.355 122.820 -0.013 0.000 2.238 39 A HA 0.390 4.713 4.320 0.006 0.000 0.210 39 A C 1.608 179.185 177.584 -0.012 0.000 1.179 39 A CA 0.565 52.596 52.037 -0.009 0.000 0.827 39 A CB -0.333 18.664 19.000 -0.005 0.000 0.856 39 A HN 0.255 nan 8.150 nan 0.000 0.488 40 G N 0.152 108.939 108.800 -0.022 0.000 2.273 40 G HA2 -0.236 3.727 3.960 0.006 0.000 0.280 40 G HA3 -0.236 3.727 3.960 0.006 0.000 0.280 40 G C -0.108 174.779 174.900 -0.022 0.000 1.047 40 G CA 0.506 45.587 45.100 -0.031 0.000 0.869 40 G HN 0.392 nan 8.290 nan 0.000 0.502 41 K N -0.165 120.226 120.400 -0.015 0.000 2.206 41 K HA 0.586 4.909 4.320 0.006 0.000 0.264 41 K C -0.195 176.404 176.600 -0.001 0.000 0.967 41 K CA -0.726 55.559 56.287 -0.003 0.000 0.844 41 K CB 2.628 35.132 32.500 0.006 0.000 1.099 41 K HN 0.074 nan 8.250 nan 0.000 0.441 42 V N 2.666 122.582 119.914 0.004 0.000 2.357 42 V HA 0.111 4.235 4.120 0.006 0.000 0.284 42 V C -0.406 175.708 176.094 0.033 0.000 1.018 42 V CA -0.860 61.446 62.300 0.009 0.000 0.841 42 V CB 1.497 33.315 31.823 -0.008 0.000 0.991 42 V HN 0.608 nan 8.190 nan 0.000 0.437 43 D N 4.322 124.754 120.400 0.053 0.000 2.280 43 D HA 0.559 5.202 4.640 0.006 0.000 0.236 43 D C -0.799 175.553 176.300 0.086 0.000 1.082 43 D CA -0.011 54.034 54.000 0.075 0.000 0.834 43 D CB 1.790 42.642 40.800 0.086 0.000 1.100 43 D HN 0.278 nan 8.370 nan 0.000 0.486 44 V N 2.795 122.781 119.914 0.119 0.000 2.709 44 V HA 0.546 4.669 4.120 0.006 0.000 0.308 44 V C -0.125 176.125 176.094 0.260 0.000 1.062 44 V CA -0.968 61.427 62.300 0.158 0.000 0.901 44 V CB 1.771 33.673 31.823 0.131 0.000 1.003 44 V HN 0.678 nan 8.190 nan 0.000 0.425 45 S N 4.039 119.866 115.700 0.212 0.000 2.482 45 S HA 0.972 5.445 4.470 0.006 0.000 0.303 45 S C -0.878 173.856 174.600 0.224 0.000 1.091 45 S CA -0.614 57.667 58.200 0.135 0.000 1.057 45 S CB 1.724 64.951 63.200 0.045 0.000 1.031 45 S HN 1.106 nan 8.310 nan 0.000 0.485 46 F N -1.283 118.668 119.950 0.003 0.000 2.719 46 F HA 0.608 5.137 4.527 0.004 0.000 0.309 46 F C -1.462 174.339 175.800 0.002 0.000 1.138 46 F CA -1.156 56.845 58.000 0.001 0.000 0.943 46 F CB 0.705 39.704 39.000 -0.001 0.000 1.304 46 F HN 0.483 nan 8.300 nan 0.000 0.445 47 D N 1.730 122.222 120.400 0.152 0.000 2.365 47 D HA 0.423 5.066 4.640 0.006 0.000 0.237 47 D C 0.886 177.310 176.300 0.206 0.000 1.190 47 D CA 0.233 54.279 54.000 0.076 0.000 0.867 47 D CB 1.696 42.536 40.800 0.065 0.000 1.050 47 D HN 0.866 nan 8.370 nan 0.000 0.491 48 A N 4.042 126.942 122.820 0.132 0.000 2.216 48 A HA -0.114 4.209 4.320 0.006 0.000 0.214 48 A C 1.505 179.178 177.584 0.148 0.000 1.160 48 A CA 0.651 52.845 52.037 0.263 0.000 0.725 48 A CB 0.011 19.110 19.000 0.165 0.000 0.784 48 A HN 0.544 nan 8.150 nan 0.000 0.472 49 D N -0.243 120.210 120.400 0.089 0.000 2.312 49 D HA -0.047 4.597 4.640 0.006 0.000 0.211 49 D C 1.506 177.843 176.300 0.061 0.000 0.964 49 D CA 1.011 55.047 54.000 0.061 0.000 0.877 49 D CB 0.084 40.906 40.800 0.038 0.000 0.924 49 D HN 0.536 nan 8.370 nan 0.000 0.515 50 K N -0.386 120.063 120.400 0.083 0.000 2.435 50 K HA 0.193 4.516 4.320 0.006 0.000 0.199 50 K C 0.083 176.716 176.600 0.055 0.000 1.153 50 K CA 0.020 56.344 56.287 0.061 0.000 0.974 50 K CB 2.396 34.932 32.500 0.059 0.000 0.997 50 K HN -0.139 nan 8.250 nan 0.000 0.547 51 V N 1.173 121.138 119.914 0.085 0.000 3.048 51 V HA 0.335 4.459 4.120 0.006 0.000 0.303 51 V C -1.541 174.537 176.094 -0.026 0.000 1.214 51 V CA -0.677 61.624 62.300 0.002 0.000 0.984 51 V CB 2.260 34.055 31.823 -0.046 0.000 1.054 51 V HN 0.289 nan 8.190 nan 0.000 0.430 52 S N 3.806 119.437 115.700 -0.114 0.000 2.681 52 S HA 0.502 4.975 4.470 0.006 0.000 0.299 52 S C 0.789 175.209 174.600 -0.301 0.000 1.113 52 S CA 0.138 58.271 58.200 -0.111 0.000 1.013 52 S CB 1.612 64.791 63.200 -0.035 0.000 1.076 52 S HN 1.292 nan 8.310 nan 0.000 0.534 53 V N 1.459 121.239 119.914 -0.223 0.000 2.626 53 V HA -0.091 4.033 4.120 0.006 0.000 0.252 53 V C 2.412 178.423 176.094 -0.137 0.000 1.067 53 V CA 2.245 64.404 62.300 -0.235 0.000 1.081 53 V CB -0.886 30.909 31.823 -0.047 0.000 0.686 53 V HN 1.026 nan 8.190 nan 0.000 0.468 54 K N -0.444 119.906 120.400 -0.083 0.000 2.097 54 K HA -0.188 4.136 4.320 0.006 0.000 0.205 54 K C 1.780 178.336 176.600 -0.072 0.000 1.050 54 K CA 1.817 58.069 56.287 -0.058 0.000 0.938 54 K CB -0.216 32.265 32.500 -0.032 0.000 0.718 54 K HN 0.512 nan 8.250 nan 0.000 0.442 55 D N 0.974 121.317 120.400 -0.096 0.000 2.123 55 D HA -0.179 4.464 4.640 0.006 0.000 0.196 55 D C 1.920 178.158 176.300 -0.104 0.000 0.992 55 D CA 1.242 55.187 54.000 -0.091 0.000 0.833 55 D CB -0.165 40.575 40.800 -0.101 0.000 0.954 55 D HN 0.304 nan 8.370 nan 0.000 0.455 56 I N 1.180 121.652 120.570 -0.162 0.000 2.179 56 I HA -0.247 3.927 4.170 0.006 0.000 0.242 56 I C 2.518 178.585 176.117 -0.082 0.000 1.088 56 I CA 1.098 62.308 61.300 -0.150 0.000 1.357 56 I CB -0.222 37.628 38.000 -0.249 0.000 1.051 56 I HN -0.079 nan 8.210 nan 0.000 0.409 57 A N 0.262 123.040 122.820 -0.071 0.000 1.933 57 A HA -0.241 4.083 4.320 0.006 0.000 0.218 57 A C 1.985 179.559 177.584 -0.018 0.000 1.175 57 A CA 2.033 54.052 52.037 -0.031 0.000 0.628 57 A CB -0.569 18.416 19.000 -0.025 0.000 0.814 57 A HN 0.345 nan 8.150 nan 0.000 0.444 58 D N -0.071 120.311 120.400 -0.029 0.000 2.144 58 D HA -0.023 4.620 4.640 0.006 0.000 0.200 58 D C 2.237 178.527 176.300 -0.017 0.000 0.978 58 D CA 1.365 55.352 54.000 -0.022 0.000 0.833 58 D CB -0.336 40.448 40.800 -0.027 0.000 0.961 58 D HN 0.414 nan 8.370 nan 0.000 0.470 59 A N 0.648 123.454 122.820 -0.022 0.000 1.933 59 A HA -0.136 4.188 4.320 0.006 0.000 0.218 59 A C 2.351 179.945 177.584 0.017 0.000 1.175 59 A CA 0.863 52.893 52.037 -0.011 0.000 0.628 59 A CB -0.617 18.370 19.000 -0.022 0.000 0.814 59 A HN 0.204 nan 8.150 nan 0.000 0.444 60 I N -0.541 120.048 120.570 0.031 0.000 2.252 60 I HA -0.220 3.954 4.170 0.006 0.000 0.245 60 I C 2.407 178.584 176.117 0.099 0.000 1.102 60 I CA 1.402 62.762 61.300 0.100 0.000 1.385 60 I CB -0.416 37.638 38.000 0.089 0.000 1.064 60 I HN 0.397 nan 8.210 nan 0.000 0.414 61 E N 0.669 120.893 120.200 0.040 0.000 2.204 61 E HA -0.204 4.149 4.350 0.006 0.000 0.194 61 E C 1.410 177.985 176.600 -0.042 0.000 0.989 61 E CA 0.923 57.325 56.400 0.004 0.000 0.824 61 E CB -0.099 29.601 29.700 0.000 0.000 0.756 61 E HN 0.446 nan 8.360 nan 0.000 0.477 62 D N 0.702 121.083 120.400 -0.031 0.000 2.263 62 D HA -0.117 4.527 4.640 0.006 0.000 0.208 62 D C 1.579 177.831 176.300 -0.080 0.000 0.971 62 D CA 0.797 54.768 54.000 -0.048 0.000 0.867 62 D CB 0.021 40.804 40.800 -0.029 0.000 0.929 62 D HN 0.092 nan 8.370 nan 0.000 0.492 63 Q N -0.778 118.967 119.800 -0.092 0.000 2.403 63 Q HA 0.197 4.540 4.340 0.006 0.000 0.203 63 Q C 1.293 176.965 176.000 -0.547 0.000 0.932 63 Q CA 0.539 56.238 55.803 -0.174 0.000 0.945 63 Q CB 0.951 29.713 28.738 0.040 0.000 1.045 63 Q HN 0.344 nan 8.270 nan 0.000 0.511 64 G N 0.052 108.578 108.800 -0.456 0.000 2.179 64 G HA2 -0.235 3.728 3.960 0.006 0.000 0.220 64 G HA3 -0.235 3.728 3.960 0.006 0.000 0.220 64 G C -0.382 174.199 174.900 -0.532 0.000 0.990 64 G CA -0.278 44.524 45.100 -0.497 0.000 0.646 64 G HN 0.236 nan 8.290 nan 0.000 0.517 65 Y N 0.652 120.950 120.300 -0.003 0.000 2.419 65 Y HA 0.679 5.232 4.550 0.005 0.000 0.328 65 Y C 0.331 176.229 175.900 -0.003 0.000 1.162 65 Y CA -1.556 56.543 58.100 -0.001 0.000 1.174 65 Y CB 1.011 39.471 38.460 0.000 0.000 1.228 65 Y HN 0.053 nan 8.280 nan 0.000 0.473 66 D N 0.461 120.951 120.400 0.150 0.000 2.177 66 D HA 0.442 5.086 4.640 0.006 0.000 0.247 66 D C -1.297 175.046 176.300 0.072 0.000 1.063 66 D CA -0.261 53.786 54.000 0.078 0.000 0.867 66 D CB 1.467 42.299 40.800 0.054 0.000 1.168 66 D HN 0.259 nan 8.370 nan 0.000 0.445 67 V N 3.003 122.945 119.914 0.048 0.000 2.398 67 V HA 0.583 4.706 4.120 0.006 0.000 0.286 67 V C 0.462 176.571 176.094 0.024 0.000 1.026 67 V CA -1.116 61.205 62.300 0.035 0.000 0.868 67 V CB 1.129 32.968 31.823 0.026 0.000 0.982 67 V HN 0.792 nan 8.190 nan 0.000 0.443 68 A N 4.696 127.529 122.820 0.022 0.000 2.520 68 A HA 0.523 4.847 4.320 0.006 0.000 0.245 68 A C 1.050 178.643 177.584 0.015 0.000 1.072 68 A CA 0.620 52.667 52.037 0.017 0.000 0.761 68 A CB -0.311 18.699 19.000 0.016 0.000 1.004 68 A HN 1.459 nan 8.150 nan 0.000 0.499 69 K N 0.000 120.408 120.400 0.013 0.000 2.780 69 K HA 0.000 4.324 4.320 0.006 0.000 0.191 69 K CA 0.000 56.293 56.287 0.011 0.000 0.838 69 K CB 0.000 32.506 32.500 0.010 0.000 1.064 69 K HN 0.000 nan 8.250 nan 0.000 0.543