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 1y96_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSEWMKKGPL EWQDYIYKEV RVTASEKNEY KGWVLTTDPV SANIVLVNFL DATA SEQUENCE EDGSMSVTGI MGHAVQTVET MNEGDHRVRE KLMHLF 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 0.000 176.342 176.300 0.071 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 S N 0.492 116.252 115.700 0.100 0.000 2.592 2 S HA 0.289 4.759 4.470 0.000 0.000 0.271 2 S C 0.510 175.192 174.600 0.138 0.000 1.326 2 S CA -0.148 58.127 58.200 0.125 0.000 1.024 2 S CB 1.315 64.612 63.200 0.162 0.000 0.921 2 S HN 0.845 nan 8.310 nan 0.000 0.527 3 E N 1.070 121.357 120.200 0.144 0.000 2.070 3 E HA -0.180 4.170 4.350 0.000 0.000 0.197 3 E C 1.531 178.252 176.600 0.202 0.000 1.004 3 E CA 1.733 58.219 56.400 0.143 0.000 0.805 3 E CB -0.159 29.631 29.700 0.151 0.000 0.744 3 E HN 0.910 nan 8.360 nan 0.000 0.451 4 W N 0.711 122.071 121.300 0.100 0.000 2.358 4 W HA -0.185 4.475 4.660 0.000 0.000 0.303 4 W C 1.810 178.506 176.519 0.295 0.000 1.208 4 W CA 1.016 58.466 57.345 0.175 0.000 1.274 4 W CB -0.096 29.440 29.460 0.126 0.000 1.138 4 W HN 0.116 nan 8.180 nan 0.000 0.515 5 M N 0.567 120.296 119.600 0.215 0.000 2.374 5 M HA -0.152 4.328 4.480 0.000 0.000 0.264 5 M C 1.763 178.101 176.300 0.063 0.000 1.067 5 M CA 1.383 56.795 55.300 0.186 0.000 1.103 5 M CB -0.307 32.411 32.600 0.196 0.000 1.402 5 M HN -0.164 nan 8.290 nan 0.000 0.444 6 K N 0.206 120.587 120.400 -0.032 0.000 2.418 6 K HA 0.065 4.385 4.320 0.000 0.000 0.195 6 K C 0.225 176.633 176.600 -0.320 0.000 1.035 6 K CA 0.303 56.516 56.287 -0.123 0.000 1.003 6 K CB 0.105 32.568 32.500 -0.062 0.000 0.793 6 K HN 0.332 nan 8.250 nan 0.000 0.494 7 K N 1.497 121.583 120.400 -0.524 0.000 2.436 7 K HA 0.024 4.344 4.320 0.000 0.000 0.275 7 K C 0.613 176.542 176.600 -1.118 0.000 0.999 7 K CA -0.101 55.703 56.287 -0.805 0.000 0.980 7 K CB 0.575 32.454 32.500 -1.035 0.000 0.919 7 K HN 0.079 nan 8.250 nan 0.000 0.484 8 G N 2.880 111.238 108.800 -0.736 0.000 2.491 8 G HA2 0.076 4.036 3.960 0.000 0.000 0.242 8 G HA3 0.076 4.036 3.960 0.000 0.000 0.242 8 G C -1.678 172.809 174.900 -0.688 0.000 1.266 8 G CA -1.210 43.536 45.100 -0.589 0.000 0.844 8 G HN 0.345 nan 8.290 nan 0.000 0.571 9 P HA -0.143 nan 4.420 nan 0.000 0.216 9 P C 2.053 179.346 177.300 -0.011 0.000 1.150 9 P CA 0.852 63.934 63.100 -0.030 0.000 0.843 9 P CB 0.146 31.886 31.700 0.067 0.000 0.787 10 L N -0.848 120.325 121.223 -0.084 0.000 2.141 10 L HA -0.164 4.176 4.340 0.000 0.000 0.209 10 L C 2.390 179.219 176.870 -0.069 0.000 1.094 10 L CA 1.468 56.276 54.840 -0.053 0.000 0.763 10 L CB -0.788 41.232 42.059 -0.064 0.000 0.908 10 L HN 0.042 nan 8.230 nan 0.000 0.437 11 E N -0.674 119.434 120.200 -0.153 0.000 2.046 11 E HA -0.202 4.148 4.350 0.000 0.000 0.190 11 E C 2.119 178.731 176.600 0.021 0.000 0.982 11 E CA 1.005 57.315 56.400 -0.149 0.000 0.800 11 E CB -0.093 29.463 29.700 -0.240 0.000 0.756 11 E HN 0.444 nan 8.360 nan 0.000 0.449 12 W N 1.554 122.859 121.300 0.008 0.000 2.321 12 W HA -0.198 4.462 4.660 0.000 0.000 0.306 12 W C 2.239 178.848 176.519 0.148 0.000 1.217 12 W CA 0.959 58.374 57.345 0.117 0.000 1.257 12 W CB -0.984 28.455 29.460 -0.036 0.000 1.145 12 W HN 0.261 nan 8.180 nan 0.000 0.509 13 Q N 0.137 120.099 119.800 0.271 0.000 2.135 13 Q HA -0.190 4.151 4.340 0.000 0.000 0.204 13 Q C 1.482 177.534 176.000 0.086 0.000 0.981 13 Q CA 1.795 57.683 55.803 0.142 0.000 0.856 13 Q CB -0.192 28.596 28.738 0.082 0.000 0.902 13 Q HN 0.039 nan 8.270 nan 0.000 0.425 14 D N -0.860 119.559 120.400 0.031 0.000 2.312 14 D HA -0.118 4.522 4.640 0.000 0.000 0.211 14 D C 0.921 177.195 176.300 -0.044 0.000 0.964 14 D CA 0.801 54.772 54.000 -0.048 0.000 0.877 14 D CB -0.058 40.651 40.800 -0.152 0.000 0.924 14 D HN 0.424 nan 8.370 nan 0.000 0.515 15 Y N 0.465 120.845 120.300 0.133 0.000 2.516 15 Y HA 0.091 4.641 4.550 0.000 0.000 0.291 15 Y C 1.167 177.131 175.900 0.105 0.000 1.131 15 Y CA -0.246 57.944 58.100 0.150 0.000 1.281 15 Y CB 0.095 38.694 38.460 0.231 0.000 1.013 15 Y HN -0.137 nan 8.280 nan 0.000 0.554 16 I N 0.740 121.402 120.570 0.154 0.000 2.668 16 I HA -0.246 3.924 4.170 0.000 0.000 0.285 16 I C 0.072 176.180 176.117 -0.015 0.000 1.168 16 I CA 0.890 62.147 61.300 -0.072 0.000 1.424 16 I CB -0.248 37.561 38.000 -0.318 0.000 1.377 16 I HN 0.462 nan 8.210 nan 0.000 0.560 17 Y N 2.432 122.875 120.300 0.239 0.000 4.841 17 Y HA -0.264 4.286 4.550 0.000 0.000 0.242 17 Y C 0.549 176.708 175.900 0.432 0.000 1.002 17 Y CA 0.052 58.318 58.100 0.277 0.000 2.011 17 Y CB -1.468 37.082 38.460 0.151 0.000 1.554 17 Y HN 0.553 nan 8.280 nan 0.000 0.618 18 K N 1.681 122.375 120.400 0.489 0.000 2.110 18 K HA 0.375 4.695 4.320 0.000 0.000 0.263 18 K C 0.038 176.750 176.600 0.186 0.000 0.975 18 K CA -0.806 55.711 56.287 0.384 0.000 0.895 18 K CB 1.746 34.406 32.500 0.268 0.000 1.060 18 K HN 0.137 nan 8.250 nan 0.000 0.448 19 E N 1.837 121.864 120.200 -0.289 0.000 2.283 19 E HA 0.269 4.619 4.350 0.000 0.000 0.278 19 E C -1.352 175.056 176.600 -0.320 0.000 1.027 19 E CA -0.531 55.410 56.400 -0.765 0.000 0.843 19 E CB 1.304 30.098 29.700 -1.511 0.000 1.062 19 E HN 0.154 nan 8.360 nan 0.000 0.401 20 V N 4.125 123.882 119.914 -0.262 0.000 3.007 20 V HA 0.432 4.552 4.120 0.000 0.000 0.311 20 V C -0.905 175.100 176.094 -0.148 0.000 1.120 20 V CA -0.783 61.433 62.300 -0.140 0.000 0.980 20 V CB 2.316 34.075 31.823 -0.108 0.000 1.033 20 V HN 0.689 nan 8.190 nan 0.000 0.429 21 R N 2.672 123.105 120.500 -0.113 0.000 2.387 21 R HA 0.789 5.129 4.340 0.000 0.000 0.314 21 R C -1.861 174.373 176.300 -0.110 0.000 0.958 21 R CA -0.307 55.737 56.100 -0.093 0.000 0.846 21 R CB 1.779 32.036 30.300 -0.072 0.000 1.147 21 R HN 0.503 nan 8.270 nan 0.000 0.447 22 V N 3.689 123.551 119.914 -0.087 0.000 2.448 22 V HA 0.379 4.499 4.120 0.000 0.000 0.295 22 V C -0.203 175.873 176.094 -0.030 0.000 1.025 22 V CA -0.683 61.544 62.300 -0.121 0.000 0.859 22 V CB 1.958 33.672 31.823 -0.180 0.000 0.988 22 V HN 0.823 nan 8.190 nan 0.000 0.431 23 T N 4.311 118.822 114.554 -0.071 0.000 2.829 23 T HA 0.795 5.145 4.350 0.000 0.000 0.282 23 T C 0.049 174.726 174.700 -0.039 0.000 0.990 23 T CA -0.072 62.002 62.100 -0.042 0.000 1.028 23 T CB 1.599 70.438 68.868 -0.048 0.000 0.951 23 T HN 1.006 nan 8.240 nan 0.000 0.460 24 A N 2.138 124.961 122.820 0.005 0.000 2.530 24 A HA 0.807 5.127 4.320 0.000 0.000 0.288 24 A C 0.041 177.630 177.584 0.009 0.000 1.172 24 A CA -0.865 51.175 52.037 0.006 0.000 0.733 24 A CB 0.963 20.009 19.000 0.076 0.000 1.320 24 A HN 0.688 nan 8.150 nan 0.000 0.419 25 S N 0.883 116.588 115.700 0.007 0.000 2.553 25 S HA 0.196 4.666 4.470 0.000 0.000 0.293 25 S C 0.111 174.721 174.600 0.017 0.000 1.296 25 S CA 1.198 59.410 58.200 0.019 0.000 1.046 25 S CB -0.199 63.023 63.200 0.037 0.000 0.810 25 S HN 0.730 nan 8.310 nan 0.000 0.505 26 E N 0.870 121.077 120.200 0.011 0.000 2.476 26 E HA -0.250 4.100 4.350 0.000 0.000 0.251 26 E C -0.085 176.505 176.600 -0.016 0.000 1.130 26 E CA 0.630 57.031 56.400 0.002 0.000 0.736 26 E CB -1.599 28.107 29.700 0.009 0.000 1.298 26 E HN 0.774 nan 8.360 nan 0.000 0.400 27 K N -2.181 118.205 120.400 -0.024 0.000 3.274 27 K HA -0.200 4.120 4.320 0.000 0.000 0.300 27 K C -0.265 176.285 176.600 -0.084 0.000 1.230 27 K CA 0.792 57.052 56.287 -0.046 0.000 0.884 27 K CB -1.282 31.193 32.500 -0.042 0.000 1.242 27 K HN 0.329 nan 8.250 nan 0.000 0.467 28 N N 1.849 120.499 118.700 -0.083 0.000 2.497 28 N HA 0.118 4.858 4.740 0.000 0.000 0.271 28 N C -0.397 174.941 175.510 -0.287 0.000 1.142 28 N CA 0.393 53.329 53.050 -0.190 0.000 0.965 28 N CB 1.166 39.611 38.487 -0.069 0.000 1.077 28 N HN 0.226 nan 8.380 nan 0.000 0.462 29 E N 1.331 121.216 120.200 -0.525 0.000 2.266 29 E HA 0.452 4.802 4.350 0.000 0.000 0.268 29 E C -1.436 174.722 176.600 -0.736 0.000 0.879 29 E CA -0.543 55.601 56.400 -0.426 0.000 0.762 29 E CB 1.299 30.860 29.700 -0.231 0.000 1.199 29 E HN 0.391 nan 8.360 nan 0.000 0.422 30 Y N 0.917 121.157 120.300 -0.099 0.000 2.553 30 Y HA 0.473 5.023 4.550 0.000 0.000 0.347 30 Y C -0.523 175.310 175.900 -0.111 0.000 1.019 30 Y CA -1.013 57.028 58.100 -0.099 0.000 1.032 30 Y CB 2.042 40.433 38.460 -0.114 0.000 1.284 30 Y HN 0.255 nan 8.280 nan 0.000 0.466 31 K N 1.100 121.529 120.400 0.050 0.000 2.513 31 K HA 0.811 5.131 4.320 0.000 0.000 0.251 31 K C -0.885 175.686 176.600 -0.048 0.000 0.939 31 K CA -0.456 55.808 56.287 -0.038 0.000 0.793 31 K CB 2.026 34.487 32.500 -0.065 0.000 1.241 31 K HN 0.973 nan 8.250 nan 0.000 0.431 32 G N 2.442 111.164 108.800 -0.130 0.000 2.342 32 G HA2 0.286 4.247 3.960 0.000 0.000 0.297 32 G HA3 0.286 4.247 3.960 0.000 0.000 0.297 32 G C -2.247 172.531 174.900 -0.204 0.000 1.313 32 G CA -1.043 43.980 45.100 -0.128 0.000 0.830 32 G HN 0.462 nan 8.290 nan 0.000 0.506 33 W N 0.476 121.810 121.300 0.056 0.000 2.338 33 W HA 0.529 5.189 4.660 0.000 0.000 0.307 33 W C 0.273 176.835 176.519 0.072 0.000 1.167 33 W CA -0.550 56.857 57.345 0.102 0.000 1.208 33 W CB 1.796 31.359 29.460 0.171 0.000 1.228 33 W HN 0.229 nan 8.180 nan 0.000 0.499 34 V N 5.776 125.861 119.914 0.284 0.000 2.439 34 V HA -0.077 4.043 4.120 0.000 0.000 0.271 34 V C 0.811 176.994 176.094 0.148 0.000 1.040 34 V CA -0.156 62.240 62.300 0.161 0.000 1.002 34 V CB 0.671 32.583 31.823 0.148 0.000 1.000 34 V HN 0.636 nan 8.190 nan 0.000 0.477 35 L N 4.687 125.968 121.223 0.098 0.000 2.102 35 L HA 0.258 4.598 4.340 0.000 0.000 0.202 35 L C 1.024 177.889 176.870 -0.010 0.000 1.076 35 L CA 1.912 56.790 54.840 0.063 0.000 0.761 35 L CB 0.271 42.389 42.059 0.098 0.000 0.921 35 L HN 0.863 nan 8.230 nan 0.000 0.444 36 T N -2.909 111.648 114.554 0.006 0.000 2.677 36 T HA 0.389 4.739 4.350 0.000 0.000 0.305 36 T C -1.336 173.343 174.700 -0.035 0.000 1.569 36 T CA -0.433 61.660 62.100 -0.013 0.000 0.984 36 T CB 1.203 70.064 68.868 -0.012 0.000 1.629 36 T HN -0.052 nan 8.240 nan 0.000 0.494 37 T N 2.250 116.747 114.554 -0.095 0.000 2.881 37 T HA 0.437 4.787 4.350 0.000 0.000 0.290 37 T C -1.393 173.106 174.700 -0.335 0.000 1.000 37 T CA -0.542 61.401 62.100 -0.260 0.000 0.978 37 T CB 1.443 69.999 68.868 -0.519 0.000 0.997 37 T HN 0.641 nan 8.240 nan 0.000 0.443 38 D N 4.186 124.406 120.400 -0.300 0.000 2.358 38 D HA 0.167 4.807 4.640 0.000 0.000 0.258 38 D C -1.076 175.005 176.300 -0.365 0.000 1.223 38 D CA -1.901 51.956 54.000 -0.239 0.000 0.886 38 D CB 1.173 41.882 40.800 -0.151 0.000 1.120 38 D HN 0.113 nan 8.370 nan 0.000 0.482 39 P HA -0.088 nan 4.420 nan 0.000 0.233 39 P C 1.151 178.451 177.300 0.001 0.000 1.167 39 P CA 0.252 63.294 63.100 -0.096 0.000 0.770 39 P CB 0.455 32.232 31.700 0.128 0.000 0.837 40 V N 0.925 120.818 119.914 -0.035 0.000 2.331 40 V HA -0.104 4.016 4.120 0.000 0.000 0.242 40 V C 2.587 178.682 176.094 0.002 0.000 1.034 40 V CA 2.480 64.782 62.300 0.003 0.000 1.027 40 V CB -1.091 30.731 31.823 -0.003 0.000 0.667 40 V HN 0.286 nan 8.190 nan 0.000 0.457 41 S N -0.451 115.228 115.700 -0.034 0.000 2.511 41 S HA 0.405 4.875 4.470 0.000 0.000 0.214 41 S C 1.410 176.002 174.600 -0.012 0.000 0.997 41 S CA 0.701 58.900 58.200 -0.002 0.000 0.908 41 S CB 0.670 63.867 63.200 -0.004 0.000 0.803 41 S HN 1.293 nan 8.310 nan 0.000 0.504 42 A N 0.951 123.683 122.820 -0.147 0.000 2.861 42 A HA -0.194 4.126 4.320 0.000 0.000 0.261 42 A C 0.018 177.577 177.584 -0.041 0.000 1.351 42 A CA 0.712 52.603 52.037 -0.243 0.000 0.904 42 A CB -2.748 16.252 19.000 0.001 0.000 1.076 42 A HN 0.589 nan 8.150 nan 0.000 0.729 43 N N 0.022 118.667 118.700 -0.092 0.000 2.454 43 N HA 0.404 5.144 4.740 0.000 0.000 0.260 43 N C 0.051 175.492 175.510 -0.115 0.000 1.218 43 N CA 0.672 53.664 53.050 -0.096 0.000 0.904 43 N CB 0.202 38.629 38.487 -0.099 0.000 1.065 43 N HN 0.606 nan 8.380 nan 0.000 0.462 44 I N 1.207 121.696 120.570 -0.136 0.000 2.392 44 I HA 0.265 4.435 4.170 0.000 0.000 0.295 44 I C -0.120 175.905 176.117 -0.153 0.000 0.985 44 I CA -1.000 60.215 61.300 -0.142 0.000 1.221 44 I CB 1.304 39.158 38.000 -0.243 0.000 1.366 44 I HN -0.007 nan 8.210 nan 0.000 0.467 45 V N 7.232 127.090 119.914 -0.095 0.000 2.384 45 V HA 0.439 4.559 4.120 0.000 0.000 0.287 45 V C 0.004 176.077 176.094 -0.035 0.000 1.020 45 V CA -0.497 61.765 62.300 -0.063 0.000 0.850 45 V CB 1.422 33.239 31.823 -0.011 0.000 0.987 45 V HN 0.476 nan 8.190 nan 0.000 0.436 46 L N 5.132 126.324 121.223 -0.052 0.000 2.334 46 L HA 0.686 5.026 4.340 0.000 0.000 0.276 46 L C -0.546 176.329 176.870 0.009 0.000 1.014 46 L CA -0.915 53.918 54.840 -0.011 0.000 0.815 46 L CB 2.156 44.183 42.059 -0.054 0.000 1.268 46 L HN 0.314 nan 8.230 nan 0.000 0.428 47 V N 2.149 122.091 119.914 0.047 0.000 2.435 47 V HA 0.353 4.473 4.120 0.000 0.000 0.290 47 V C -0.478 175.591 176.094 -0.043 0.000 1.030 47 V CA -0.576 61.687 62.300 -0.062 0.000 0.881 47 V CB 1.782 33.510 31.823 -0.160 0.000 0.983 47 V HN 0.728 nan 8.190 nan 0.000 0.445 48 N N 3.222 121.830 118.700 -0.154 0.000 2.354 48 N HA 0.585 5.325 4.740 0.000 0.000 0.287 48 N C -1.276 174.106 175.510 -0.215 0.000 1.016 48 N CA -0.413 52.604 53.050 -0.055 0.000 0.871 48 N CB 1.529 40.030 38.487 0.023 0.000 1.299 48 N HN 0.516 nan 8.380 nan 0.000 0.482 49 F N 2.561 122.604 119.950 0.155 0.000 2.375 49 F HA 0.359 4.886 4.527 0.000 0.000 0.362 49 F C 0.302 176.154 175.800 0.086 0.000 1.129 49 F CA -0.718 57.335 58.000 0.089 0.000 1.154 49 F CB 0.317 39.355 39.000 0.063 0.000 1.205 49 F HN 0.125 nan 8.300 nan 0.000 0.513 50 L N 2.725 124.057 121.223 0.182 0.000 2.454 50 L HA 0.295 4.635 4.340 0.000 0.000 0.256 50 L C 1.459 178.394 176.870 0.109 0.000 1.136 50 L CA -0.546 54.366 54.840 0.120 0.000 0.804 50 L CB 0.848 42.951 42.059 0.072 0.000 1.181 50 L HN 0.571 nan 8.230 nan 0.000 0.469 51 E N 0.434 120.682 120.200 0.079 0.000 2.209 51 E HA -0.222 4.128 4.350 0.000 0.000 0.196 51 E C 0.628 177.260 176.600 0.052 0.000 0.993 51 E CA 1.322 57.759 56.400 0.062 0.000 0.819 51 E CB -0.010 29.717 29.700 0.045 0.000 0.745 51 E HN 0.654 nan 8.360 nan 0.000 0.477 52 D N -1.108 119.322 120.400 0.050 0.000 2.328 52 D HA 0.047 4.687 4.640 0.000 0.000 0.221 52 D C 1.210 177.537 176.300 0.045 0.000 1.072 52 D CA 0.597 54.621 54.000 0.040 0.000 0.850 52 D CB 0.293 41.113 40.800 0.032 0.000 0.922 52 D HN 0.175 nan 8.370 nan 0.000 0.516 53 G N 0.270 109.108 108.800 0.062 0.000 2.179 53 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 53 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 53 G C 0.442 175.389 174.900 0.079 0.000 0.977 53 G CA 0.558 45.700 45.100 0.069 0.000 0.641 53 G HN 0.819 nan 8.290 nan 0.000 0.533 54 S N -0.769 114.973 115.700 0.070 0.000 2.707 54 S HA 0.818 5.288 4.470 0.000 0.000 0.276 54 S C 0.089 174.725 174.600 0.060 0.000 1.179 54 S CA -0.152 58.082 58.200 0.057 0.000 0.992 54 S CB 2.035 65.258 63.200 0.038 0.000 1.030 54 S HN 0.784 nan 8.310 nan 0.000 0.554 55 M N 2.399 122.012 119.600 0.022 0.000 2.326 55 M HA 0.430 4.910 4.480 0.000 0.000 0.306 55 M C -0.823 175.447 176.300 -0.050 0.000 1.054 55 M CA -0.388 54.882 55.300 -0.051 0.000 0.922 55 M CB 1.994 34.540 32.600 -0.090 0.000 1.632 55 M HN 1.048 nan 8.290 nan 0.000 0.436 56 S N 3.451 119.109 115.700 -0.069 0.000 2.621 56 S HA 0.868 5.339 4.470 0.000 0.000 0.302 56 S C -1.031 173.542 174.600 -0.045 0.000 1.093 56 S CA -0.721 57.460 58.200 -0.031 0.000 1.017 56 S CB 2.037 65.234 63.200 -0.005 0.000 1.077 56 S HN 0.530 nan 8.310 nan 0.000 0.517 57 V N 1.615 121.531 119.914 0.003 0.000 2.588 57 V HA 0.638 4.758 4.120 0.000 0.000 0.304 57 V C -0.504 175.589 176.094 -0.003 0.000 1.042 57 V CA -0.414 61.899 62.300 0.022 0.000 0.877 57 V CB 1.890 33.783 31.823 0.116 0.000 0.996 57 V HN 1.088 nan 8.190 nan 0.000 0.425 58 T N 3.203 117.737 114.554 -0.033 0.000 2.841 58 T HA 0.634 4.984 4.350 0.000 0.000 0.285 58 T C 0.141 174.758 174.700 -0.139 0.000 0.991 58 T CA -0.473 61.575 62.100 -0.087 0.000 0.966 58 T CB 1.711 70.518 68.868 -0.102 0.000 0.962 58 T HN 0.941 nan 8.240 nan 0.000 0.438 59 G N 2.235 110.942 108.800 -0.155 0.000 2.372 59 G HA2 0.675 4.635 3.960 0.000 0.000 0.323 59 G HA3 0.675 4.635 3.960 0.000 0.000 0.323 59 G C -0.759 173.975 174.900 -0.277 0.000 1.152 59 G CA -0.554 44.437 45.100 -0.182 0.000 0.906 59 G HN 0.690 nan 8.290 nan 0.000 0.460 60 I N 2.173 122.541 120.570 -0.336 0.000 2.378 60 I HA 0.251 4.421 4.170 0.000 0.000 0.291 60 I C 0.032 175.971 176.117 -0.295 0.000 0.992 60 I CA -0.763 60.297 61.300 -0.401 0.000 1.154 60 I CB 2.061 39.728 38.000 -0.555 0.000 1.315 60 I HN 0.235 nan 8.210 nan 0.000 0.448 61 M N 4.239 123.666 119.600 -0.289 0.000 2.238 61 M HA 0.159 4.639 4.480 0.000 0.000 0.350 61 M C 1.414 177.531 176.300 -0.305 0.000 1.321 61 M CA 0.202 55.327 55.300 -0.292 0.000 1.097 61 M CB 0.822 33.160 32.600 -0.436 0.000 1.713 61 M HN 0.752 nan 8.290 nan 0.000 0.455 62 G N 3.173 111.906 108.800 -0.112 0.000 2.469 62 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 62 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 62 G C 1.315 176.259 174.900 0.073 0.000 1.150 62 G CA 1.348 46.490 45.100 0.069 0.000 0.763 62 G HN 0.938 nan 8.290 nan 0.000 0.561 63 H N 0.037 119.153 119.070 0.078 0.000 2.489 63 H HA 0.233 4.789 4.556 0.000 0.000 0.293 63 H C 2.236 177.593 175.328 0.047 0.000 1.066 63 H CA 1.094 57.183 56.048 0.068 0.000 1.305 63 H CB -0.261 29.526 29.762 0.043 0.000 1.386 63 H HN 0.355 nan 8.280 nan 0.000 0.551 64 A N 1.591 124.170 122.820 -0.402 0.000 2.238 64 A HA 0.265 4.585 4.320 0.000 0.000 0.210 64 A C 1.039 178.547 177.584 -0.127 0.000 1.179 64 A CA -0.180 51.730 52.037 -0.212 0.000 0.827 64 A CB 0.076 18.893 19.000 -0.305 0.000 0.856 64 A HN 0.161 nan 8.150 nan 0.000 0.488 65 V N 1.136 120.964 119.914 -0.144 0.000 2.521 65 V HA 0.022 4.142 4.120 0.000 0.000 0.286 65 V C 0.915 176.967 176.094 -0.070 0.000 1.034 65 V CA 0.452 62.631 62.300 -0.201 0.000 1.045 65 V CB 0.909 32.458 31.823 -0.456 0.000 0.974 65 V HN 0.666 nan 8.190 nan 0.000 0.480 66 Q N 2.221 121.974 119.800 -0.079 0.000 2.514 66 Q HA 0.168 4.508 4.340 0.000 0.000 0.208 66 Q C 0.625 176.619 176.000 -0.010 0.000 0.938 66 Q CA 0.791 56.587 55.803 -0.013 0.000 0.892 66 Q CB 0.867 29.599 28.738 -0.011 0.000 1.050 66 Q HN 0.916 nan 8.270 nan 0.000 0.595 67 T N -2.106 112.408 114.554 -0.065 0.000 2.903 67 T HA 0.691 5.041 4.350 0.000 0.000 0.299 67 T C -0.875 173.726 174.700 -0.165 0.000 1.093 67 T CA -0.785 61.281 62.100 -0.056 0.000 1.002 67 T CB 2.011 70.869 68.868 -0.016 0.000 1.127 67 T HN -0.097 nan 8.240 nan 0.000 0.488 68 V N 1.645 121.471 119.914 -0.147 0.000 2.577 68 V HA 0.653 4.773 4.120 0.000 0.000 0.303 68 V C -0.573 175.492 176.094 -0.048 0.000 1.042 68 V CA -0.663 61.489 62.300 -0.246 0.000 0.872 68 V CB 1.582 33.045 31.823 -0.600 0.000 0.998 68 V HN 1.071 nan 8.190 nan 0.000 0.423 69 E N 2.150 122.328 120.200 -0.037 0.000 2.246 69 E HA 0.460 4.810 4.350 0.000 0.000 0.266 69 E C -0.924 175.708 176.600 0.053 0.000 0.880 69 E CA -0.502 55.924 56.400 0.042 0.000 0.762 69 E CB 1.963 31.668 29.700 0.008 0.000 1.180 69 E HN 0.666 nan 8.360 nan 0.000 0.416 70 T N 5.152 119.783 114.554 0.128 0.000 2.851 70 T HA 0.127 4.477 4.350 0.000 0.000 0.298 70 T C 0.934 175.651 174.700 0.029 0.000 0.977 70 T CA -0.136 62.027 62.100 0.106 0.000 1.126 70 T CB 0.631 69.596 68.868 0.161 0.000 0.916 70 T HN 0.451 nan 8.240 nan 0.000 0.529 71 M N 1.776 121.360 119.600 -0.028 0.000 2.638 71 M HA 0.283 4.764 4.480 0.000 0.000 0.256 71 M C 0.584 176.856 176.300 -0.046 0.000 1.282 71 M CA 0.402 55.671 55.300 -0.052 0.000 1.155 71 M CB -0.187 32.349 32.600 -0.106 0.000 1.345 71 M HN 0.452 nan 8.290 nan 0.000 0.523 72 N N 0.698 119.360 118.700 -0.064 0.000 2.406 72 N HA 0.115 4.855 4.740 0.000 0.000 0.283 72 N C -0.269 175.289 175.510 0.080 0.000 1.074 72 N CA 0.058 53.105 53.050 -0.005 0.000 0.916 72 N CB 2.174 40.634 38.487 -0.045 0.000 1.639 72 N HN -0.095 nan 8.380 nan 0.000 0.485 73 E N 1.494 121.777 120.200 0.139 0.000 2.358 73 E HA 0.125 4.475 4.350 0.000 0.000 0.195 73 E C 0.987 177.754 176.600 0.279 0.000 1.010 73 E CA 0.661 57.167 56.400 0.176 0.000 0.856 73 E CB 0.008 29.783 29.700 0.124 0.000 0.795 73 E HN 0.911 nan 8.360 nan 0.000 0.504 74 G N 2.277 111.296 108.800 0.365 0.000 2.728 74 G HA2 -0.135 3.825 3.960 0.000 0.000 0.294 74 G HA3 -0.135 3.825 3.960 0.000 0.000 0.294 74 G C -0.845 174.162 174.900 0.179 0.000 1.342 74 G CA -0.158 45.177 45.100 0.391 0.000 0.866 74 G HN 0.261 nan 8.290 nan 0.000 0.534 75 D N -3.519 116.924 120.400 0.071 0.000 2.752 75 D HA 0.412 5.052 4.640 0.000 0.000 0.313 75 D C 0.924 177.222 176.300 -0.003 0.000 1.225 75 D CA -0.036 53.993 54.000 0.048 0.000 0.976 75 D CB 0.089 40.915 40.800 0.042 0.000 1.443 75 D HN 0.566 nan 8.370 nan 0.000 0.515 76 H N -0.050 118.983 119.070 -0.061 0.000 2.387 76 H HA -0.022 4.534 4.556 0.000 0.000 0.299 76 H C 1.441 176.687 175.328 -0.137 0.000 1.099 76 H CA 1.564 57.559 56.048 -0.089 0.000 1.315 76 H CB 0.432 30.154 29.762 -0.067 0.000 1.380 76 H HN 0.285 nan 8.280 nan 0.000 0.513 77 R N -0.129 120.293 120.500 -0.130 0.000 2.062 77 R HA -0.086 4.254 4.340 0.000 0.000 0.231 77 R C 2.611 178.714 176.300 -0.329 0.000 1.136 77 R CA 1.438 57.416 56.100 -0.203 0.000 0.948 77 R CB -0.146 30.077 30.300 -0.128 0.000 0.845 77 R HN 0.162 nan 8.270 nan 0.000 0.430 78 V N 0.805 120.497 119.914 -0.370 0.000 2.407 78 V HA -0.233 3.887 4.120 0.000 0.000 0.248 78 V C 2.381 178.180 176.094 -0.493 0.000 1.055 78 V CA 1.777 63.754 62.300 -0.539 0.000 1.049 78 V CB -0.655 30.680 31.823 -0.813 0.000 0.662 78 V HN 0.293 nan 8.190 nan 0.000 0.455 79 R N 0.016 120.246 120.500 -0.449 0.000 2.091 79 R HA -0.184 4.156 4.340 0.000 0.000 0.238 79 R C 2.425 178.361 176.300 -0.606 0.000 1.136 79 R CA 1.678 57.443 56.100 -0.559 0.000 0.959 79 R CB -0.163 29.879 30.300 -0.430 0.000 0.856 79 R HN 0.487 nan 8.270 nan 0.000 0.437 80 E N 0.485 120.372 120.200 -0.522 0.000 2.072 80 E HA -0.157 4.194 4.350 0.000 0.000 0.191 80 E C 1.849 178.279 176.600 -0.283 0.000 0.985 80 E CA 1.062 57.201 56.400 -0.434 0.000 0.801 80 E CB 0.017 29.454 29.700 -0.440 0.000 0.750 80 E HN 0.360 nan 8.360 nan 0.000 0.452 81 K N 0.469 120.719 120.400 -0.250 0.000 2.032 81 K HA -0.106 4.214 4.320 0.000 0.000 0.209 81 K C 2.360 178.917 176.600 -0.070 0.000 1.048 81 K CA 0.978 57.191 56.287 -0.123 0.000 0.927 81 K CB -0.227 32.162 32.500 -0.185 0.000 0.712 81 K HN 0.117 nan 8.250 nan 0.000 0.441 82 L N 0.291 121.422 121.223 -0.154 0.000 2.141 82 L HA -0.116 4.224 4.340 0.000 0.000 0.209 82 L C 2.521 179.345 176.870 -0.077 0.000 1.094 82 L CA 0.876 55.664 54.840 -0.086 0.000 0.763 82 L CB -0.240 41.786 42.059 -0.054 0.000 0.908 82 L HN 0.229 nan 8.230 nan 0.000 0.437 83 M N -1.399 118.058 119.600 -0.238 0.000 2.200 83 M HA -0.205 4.275 4.480 0.000 0.000 0.265 83 M C 2.002 178.298 176.300 -0.006 0.000 1.066 83 M CA 1.516 56.745 55.300 -0.118 0.000 1.127 83 M CB -0.384 32.067 32.600 -0.248 0.000 1.379 83 M HN 0.254 nan 8.290 nan 0.000 0.420 84 H N -0.525 118.481 119.070 -0.108 0.000 2.559 84 H HA 0.051 4.607 4.556 0.000 0.000 0.273 84 H C -0.253 175.021 175.328 -0.089 0.000 1.000 84 H CA -0.406 55.595 56.048 -0.078 0.000 1.195 84 H CB 0.387 30.099 29.762 -0.084 0.000 1.368 84 H HN 0.070 nan 8.280 nan 0.000 0.592 85 L N 1.613 122.810 121.223 -0.043 0.000 2.360 85 L HA 0.081 4.421 4.340 0.000 0.000 0.276 85 L C -0.464 176.261 176.870 -0.240 0.000 1.121 85 L CA 0.792 55.441 54.840 -0.318 0.000 0.845 85 L CB -0.514 41.202 42.059 -0.573 0.000 1.143 85 L HN 0.245 nan 8.230 nan 0.000 0.452 86 F N 0.000 119.976 119.950 0.044 0.000 2.286 86 F HA 0.000 4.527 4.527 0.000 0.000 0.279 86 F CA 0.000 58.021 58.000 0.034 0.000 1.383 86 F CB 0.000 39.017 39.000 0.029 0.000 1.145 86 F HN 0.000 nan 8.300 nan 0.000 0.574