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 3lnw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKEVTIEIKN KTGLHARPAA LFVQTASKFS SQIWVEKDNK KVNAKSIMGI DATA SEQUENCE MSLGVSQGNV VKLSAEGDDE EEAIKALVDL IESKFG 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.339 55.300 0.064 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 K N 3.839 124.271 120.400 0.053 0.000 2.345 2 K HA 0.671 4.990 4.320 -0.001 0.000 0.255 2 K C -1.195 175.433 176.600 0.046 0.000 0.934 2 K CA -0.164 56.141 56.287 0.029 0.000 0.801 2 K CB 1.416 33.916 32.500 -0.001 0.000 1.137 2 K HN 0.657 nan 8.250 nan 0.000 0.424 3 E N 2.088 122.308 120.200 0.034 0.000 2.288 3 E HA 0.673 5.023 4.350 -0.001 0.000 0.268 3 E C -1.260 175.357 176.600 0.029 0.000 0.885 3 E CA -1.173 55.253 56.400 0.044 0.000 0.767 3 E CB 2.062 31.784 29.700 0.038 0.000 1.220 3 E HN 0.164 nan 8.360 nan 0.000 0.427 4 V N 1.820 121.756 119.914 0.037 0.000 2.808 4 V HA 0.337 4.457 4.120 -0.001 0.000 0.308 4 V C -0.655 175.461 176.094 0.036 0.000 1.099 4 V CA -0.735 61.581 62.300 0.028 0.000 0.920 4 V CB 2.382 34.217 31.823 0.020 0.000 1.014 4 V HN 0.866 nan 8.190 nan 0.000 0.425 5 T N 6.074 120.643 114.554 0.026 0.000 2.767 5 T HA 0.733 5.083 4.350 -0.001 0.000 0.288 5 T C -0.476 174.239 174.700 0.025 0.000 0.963 5 T CA 0.029 62.145 62.100 0.027 0.000 1.019 5 T CB 0.739 69.618 68.868 0.019 0.000 0.923 5 T HN 0.542 nan 8.240 nan 0.000 0.468 6 I N 1.855 122.443 120.570 0.030 0.000 2.913 6 I HA 0.415 4.585 4.170 -0.001 0.000 0.302 6 I C -1.113 175.021 176.117 0.028 0.000 1.246 6 I CA -0.867 60.450 61.300 0.028 0.000 1.010 6 I CB 2.421 40.441 38.000 0.033 0.000 1.259 6 I HN 0.529 nan 8.210 nan 0.000 0.434 7 E N 6.727 126.942 120.200 0.024 0.000 2.156 7 E HA 0.342 4.692 4.350 -0.001 0.000 0.279 7 E C -1.201 175.421 176.600 0.035 0.000 0.965 7 E CA -0.766 55.649 56.400 0.026 0.000 0.789 7 E CB 1.144 30.857 29.700 0.022 0.000 1.098 7 E HN 0.386 nan 8.360 nan 0.000 0.397 8 I N 5.145 125.741 120.570 0.045 0.000 2.396 8 I HA 0.080 4.250 4.170 -0.001 0.000 0.289 8 I C 0.889 177.050 176.117 0.074 0.000 1.056 8 I CA 0.213 61.559 61.300 0.076 0.000 1.365 8 I CB 0.799 38.844 38.000 0.076 0.000 1.407 8 I HN 0.650 nan 8.210 nan 0.000 0.509 9 K N 4.119 124.571 120.400 0.088 0.000 2.373 9 K HA 0.097 4.416 4.320 -0.001 0.000 0.200 9 K C 0.469 177.122 176.600 0.088 0.000 1.054 9 K CA -0.207 56.121 56.287 0.070 0.000 1.065 9 K CB 0.431 32.960 32.500 0.048 0.000 0.886 9 K HN 0.660 nan 8.250 nan 0.000 0.546 10 N N 1.962 120.747 118.700 0.142 0.000 2.482 10 N HA 0.004 4.744 4.740 -0.001 0.000 0.260 10 N C 0.562 176.127 175.510 0.090 0.000 1.236 10 N CA 0.003 53.142 53.050 0.148 0.000 0.938 10 N CB 1.242 39.892 38.487 0.273 0.000 1.128 10 N HN -0.180 nan 8.380 nan 0.000 0.448 11 K N 0.023 120.462 120.400 0.065 0.000 2.001 11 K HA -0.199 4.120 4.320 -0.001 0.000 0.223 11 K C 1.639 178.257 176.600 0.030 0.000 1.055 11 K CA 2.826 59.135 56.287 0.037 0.000 0.965 11 K CB -0.674 31.841 32.500 0.025 0.000 0.730 11 K HN 0.872 nan 8.250 nan 0.000 0.449 12 T N -1.624 112.944 114.554 0.024 0.000 3.148 12 T HA 0.209 4.558 4.350 -0.001 0.000 0.253 12 T C 1.138 175.908 174.700 0.117 0.000 1.134 12 T CA 0.431 62.549 62.100 0.031 0.000 1.051 12 T CB -0.119 68.757 68.868 0.013 0.000 0.959 12 T HN 0.498 nan 8.240 nan 0.000 0.525 13 G N 2.360 111.207 108.800 0.078 0.000 2.574 13 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.286 13 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.286 13 G C -0.028 174.834 174.900 -0.065 0.000 1.212 13 G CA 0.056 45.199 45.100 0.071 0.000 0.979 13 G HN 0.627 nan 8.290 nan 0.000 0.557 14 L N 1.976 123.083 121.223 -0.195 0.000 2.536 14 L HA 0.473 4.813 4.340 -0.001 0.000 0.242 14 L C 0.251 176.731 176.870 -0.649 0.000 1.280 14 L CA -0.219 54.357 54.840 -0.439 0.000 1.221 14 L CB -0.512 41.243 42.059 -0.506 0.000 1.449 14 L HN 0.498 nan 8.230 nan 0.000 0.405 15 H N -0.332 118.630 119.070 -0.179 0.000 2.985 15 H HA 0.763 5.318 4.556 -0.001 0.000 0.360 15 H C 0.433 175.682 175.328 -0.133 0.000 1.221 15 H CA 0.111 56.084 56.048 -0.125 0.000 1.121 15 H CB 1.604 31.314 29.762 -0.087 0.000 1.854 15 H HN 0.352 nan 8.280 nan 0.000 0.551 16 A N 0.653 123.497 122.820 0.040 0.000 5.823 16 A HA -0.331 3.989 4.320 -0.001 0.000 0.273 16 A C 1.874 179.424 177.584 -0.057 0.000 2.094 16 A CA 1.431 53.462 52.037 -0.011 0.000 0.713 16 A CB -1.264 17.729 19.000 -0.012 0.000 1.132 16 A HN 0.936 nan 8.150 nan 0.000 0.363 17 R N 0.479 120.944 120.500 -0.058 0.000 2.083 17 R HA -0.103 4.236 4.340 -0.001 0.000 0.237 17 R C -0.625 175.596 176.300 -0.133 0.000 1.137 17 R CA 2.091 58.154 56.100 -0.061 0.000 0.951 17 R CB -1.262 29.019 30.300 -0.031 0.000 0.851 17 R HN 0.577 nan 8.270 nan 0.000 0.434 18 P HA -0.156 nan 4.420 nan 0.000 0.216 18 P C 0.803 177.777 177.300 -0.543 0.000 1.150 18 P CA 2.108 64.771 63.100 -0.728 0.000 0.843 18 P CB -0.112 30.990 31.700 -0.997 0.000 0.787 19 A N -0.269 122.365 122.820 -0.310 0.000 1.902 19 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 19 A C 2.310 179.888 177.584 -0.010 0.000 1.181 19 A CA 2.108 54.044 52.037 -0.169 0.000 0.623 19 A CB -1.524 17.378 19.000 -0.165 0.000 0.818 19 A HN 0.210 nan 8.150 nan 0.000 0.443 20 A N -0.677 122.131 122.820 -0.020 0.000 1.897 20 A HA 0.073 4.392 4.320 -0.001 0.000 0.215 20 A C 1.962 179.586 177.584 0.067 0.000 1.181 20 A CA 1.509 53.562 52.037 0.025 0.000 0.620 20 A CB -0.518 18.486 19.000 0.007 0.000 0.821 20 A HN 0.364 nan 8.150 nan 0.000 0.443 21 L N -1.512 119.757 121.223 0.076 0.000 2.043 21 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 21 L C 2.288 179.294 176.870 0.227 0.000 1.075 21 L CA 1.821 56.754 54.840 0.154 0.000 0.752 21 L CB -1.529 40.675 42.059 0.241 0.000 0.891 21 L HN 0.530 nan 8.230 nan 0.000 0.432 22 F N -0.523 119.513 119.950 0.143 0.000 2.102 22 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 22 F C 2.332 178.188 175.800 0.093 0.000 1.105 22 F CA 1.371 59.486 58.000 0.191 0.000 1.239 22 F CB -0.163 38.940 39.000 0.172 0.000 0.991 22 F HN -0.137 nan 8.300 nan 0.000 0.474 23 V N 0.222 120.269 119.914 0.222 0.000 2.358 23 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 23 V C 2.327 178.422 176.094 0.002 0.000 1.047 23 V CA 1.822 64.183 62.300 0.101 0.000 1.035 23 V CB -0.672 31.213 31.823 0.103 0.000 0.658 23 V HN 0.346 nan 8.190 nan 0.000 0.452 24 Q N -0.461 119.348 119.800 0.014 0.000 2.230 24 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 24 Q C 2.302 178.277 176.000 -0.041 0.000 0.963 24 Q CA 1.628 57.423 55.803 -0.013 0.000 0.866 24 Q CB -0.610 28.128 28.738 0.001 0.000 0.931 24 Q HN 0.619 nan 8.270 nan 0.000 0.452 25 T N 0.902 115.432 114.554 -0.040 0.000 2.896 25 T HA 0.016 4.365 4.350 -0.001 0.000 0.263 25 T C 1.811 176.517 174.700 0.009 0.000 1.050 25 T CA 1.091 63.171 62.100 -0.033 0.000 1.140 25 T CB -0.027 68.829 68.868 -0.019 0.000 0.877 25 T HN 0.361 nan 8.240 nan 0.000 0.457 26 A N 1.307 124.072 122.820 -0.091 0.000 1.929 26 A HA 0.004 4.324 4.320 -0.001 0.000 0.216 26 A C 2.474 180.074 177.584 0.025 0.000 1.176 26 A CA 1.369 53.385 52.037 -0.035 0.000 0.628 26 A CB -0.602 18.267 19.000 -0.218 0.000 0.816 26 A HN 0.419 nan 8.150 nan 0.000 0.444 27 S N -0.284 115.390 115.700 -0.042 0.000 2.507 27 S HA -0.081 4.389 4.470 -0.001 0.000 0.235 27 S C 1.711 176.251 174.600 -0.101 0.000 0.988 27 S CA 1.133 59.299 58.200 -0.056 0.000 0.944 27 S CB -0.135 63.033 63.200 -0.054 0.000 0.762 27 S HN 0.592 nan 8.310 nan 0.000 0.526 28 K N -0.052 120.239 120.400 -0.181 0.000 2.283 28 K HA 0.036 4.356 4.320 -0.001 0.000 0.202 28 K C -0.436 175.838 176.600 -0.542 0.000 1.048 28 K CA 0.712 56.747 56.287 -0.420 0.000 0.948 28 K CB 0.070 32.176 32.500 -0.657 0.000 0.742 28 K HN 0.288 nan 8.250 nan 0.000 0.458 29 F N -0.783 119.114 119.950 -0.089 0.000 2.470 29 F HA 0.082 4.609 4.527 -0.001 0.000 0.329 29 F C 1.530 177.278 175.800 -0.087 0.000 1.072 29 F CA -0.801 57.148 58.000 -0.084 0.000 0.989 29 F CB 1.649 40.592 39.000 -0.096 0.000 1.193 29 F HN -0.151 nan 8.300 nan 0.000 0.481 30 S N -0.682 115.085 115.700 0.112 0.000 2.436 30 S HA -0.016 4.454 4.470 -0.001 0.000 0.228 30 S C 0.786 175.391 174.600 0.007 0.000 1.014 30 S CA 0.097 58.317 58.200 0.033 0.000 0.950 30 S CB -0.432 62.783 63.200 0.025 0.000 0.784 30 S HN 0.447 nan 8.310 nan 0.000 0.504 31 S N 2.409 118.119 115.700 0.016 0.000 2.569 31 S HA 0.169 4.638 4.470 -0.001 0.000 0.274 31 S C 0.081 174.582 174.600 -0.165 0.000 1.353 31 S CA -0.281 57.885 58.200 -0.058 0.000 1.023 31 S CB 0.242 63.398 63.200 -0.074 0.000 0.876 31 S HN 0.420 nan 8.310 nan 0.000 0.540 32 Q N 1.367 120.999 119.800 -0.279 0.000 2.267 32 Q HA 0.463 4.803 4.340 -0.001 0.000 0.255 32 Q C -0.443 174.916 176.000 -1.069 0.000 0.923 32 Q CA 0.198 55.630 55.803 -0.617 0.000 0.925 32 Q CB 0.790 29.181 28.738 -0.577 0.000 1.195 32 Q HN 0.516 nan 8.270 nan 0.000 0.417 33 I N 1.828 121.811 120.570 -0.978 0.000 2.509 33 I HA 0.475 4.645 4.170 -0.001 0.000 0.293 33 I C -0.430 175.279 176.117 -0.680 0.000 1.020 33 I CA -0.801 60.080 61.300 -0.698 0.000 1.088 33 I CB 1.769 39.581 38.000 -0.313 0.000 1.267 33 I HN 0.275 nan 8.210 nan 0.000 0.430 34 W N 4.462 125.790 121.300 0.047 0.000 2.882 34 W HA 0.687 5.348 4.660 0.001 0.000 0.345 34 W C -1.136 175.437 176.519 0.091 0.000 1.125 34 W CA -0.853 56.530 57.345 0.063 0.000 1.167 34 W CB 1.977 31.460 29.460 0.039 0.000 1.431 34 W HN 0.041 nan 8.180 nan 0.000 0.543 35 V N 1.029 121.132 119.914 0.316 0.000 2.531 35 V HA 0.278 4.397 4.120 -0.001 0.000 0.301 35 V C -0.459 175.724 176.094 0.148 0.000 1.034 35 V CA -0.886 61.542 62.300 0.213 0.000 0.865 35 V CB 1.896 33.817 31.823 0.164 0.000 0.995 35 V HN 0.546 nan 8.190 nan 0.000 0.424 36 E N 4.133 124.397 120.200 0.107 0.000 2.187 36 E HA 0.611 4.961 4.350 -0.001 0.000 0.268 36 E C -0.983 175.640 176.600 0.038 0.000 0.896 36 E CA -0.785 55.653 56.400 0.063 0.000 0.766 36 E CB 1.865 31.593 29.700 0.046 0.000 1.142 36 E HN 0.682 nan 8.360 nan 0.000 0.408 37 K N 4.591 125.006 120.400 0.025 0.000 2.378 37 K HA 0.246 4.565 4.320 -0.001 0.000 0.252 37 K C -0.495 176.113 176.600 0.013 0.000 0.931 37 K CA -0.388 55.908 56.287 0.014 0.000 0.794 37 K CB 1.095 33.598 32.500 0.006 0.000 1.181 37 K HN 0.676 nan 8.250 nan 0.000 0.425 38 D N 1.841 122.248 120.400 0.010 0.000 3.927 38 D HA -0.298 4.341 4.640 -0.001 0.000 0.142 38 D C 0.094 176.398 176.300 0.006 0.000 0.830 38 D CA 1.462 55.466 54.000 0.008 0.000 1.091 38 D CB -0.503 40.302 40.800 0.008 0.000 0.495 38 D HN 0.716 nan 8.370 nan 0.000 0.489 39 N N 0.835 119.538 118.700 0.005 0.000 2.177 39 N HA 0.091 4.830 4.740 -0.001 0.000 0.218 39 N C -0.736 174.776 175.510 0.002 0.000 1.182 39 N CA 0.078 53.128 53.050 0.001 0.000 0.882 39 N CB 0.434 38.920 38.487 -0.001 0.000 1.052 39 N HN 0.129 nan 8.380 nan 0.000 0.519 40 K N 1.151 121.557 120.400 0.010 0.000 2.316 40 K HA 0.230 4.549 4.320 -0.001 0.000 0.267 40 K C -0.596 176.021 176.600 0.029 0.000 1.025 40 K CA -0.513 55.784 56.287 0.017 0.000 0.896 40 K CB 0.702 33.214 32.500 0.019 0.000 1.124 40 K HN -0.193 nan 8.250 nan 0.000 0.451 41 K N 4.585 125.003 120.400 0.031 0.000 2.213 41 K HA 0.392 4.711 4.320 -0.001 0.000 0.270 41 K C -0.784 175.882 176.600 0.111 0.000 1.002 41 K CA -0.778 55.546 56.287 0.062 0.000 0.868 41 K CB 0.945 33.450 32.500 0.009 0.000 1.093 41 K HN 0.484 nan 8.250 nan 0.000 0.454 42 V N 0.627 120.639 119.914 0.162 0.000 3.074 42 V HA 0.476 4.595 4.120 -0.001 0.000 0.314 42 V C -0.538 175.707 176.094 0.251 0.000 1.117 42 V CA -1.283 61.123 62.300 0.175 0.000 1.014 42 V CB 1.697 33.582 31.823 0.104 0.000 1.057 42 V HN 0.808 nan 8.190 nan 0.000 0.438 43 N N 1.180 119.992 118.700 0.187 0.000 2.470 43 N HA 0.307 5.047 4.740 -0.001 0.000 0.268 43 N C 0.953 176.501 175.510 0.063 0.000 1.136 43 N CA 0.562 53.660 53.050 0.081 0.000 0.961 43 N CB 1.864 40.369 38.487 0.030 0.000 1.067 43 N HN 1.043 nan 8.380 nan 0.000 0.468 44 A N 4.219 127.053 122.820 0.024 0.000 2.168 44 A HA -0.044 4.276 4.320 -0.001 0.000 0.215 44 A C 1.567 179.204 177.584 0.088 0.000 1.152 44 A CA 1.048 53.174 52.037 0.149 0.000 0.716 44 A CB 0.011 19.079 19.000 0.112 0.000 0.794 44 A HN 0.756 nan 8.150 nan 0.000 0.465 45 K N -0.337 120.059 120.400 -0.006 0.000 2.374 45 K HA 0.122 4.441 4.320 -0.001 0.000 0.196 45 K C 0.350 176.960 176.600 0.017 0.000 1.023 45 K CA 0.194 56.474 56.287 -0.012 0.000 1.103 45 K CB 0.380 32.847 32.500 -0.056 0.000 0.848 45 K HN 0.255 nan 8.250 nan 0.000 0.528 46 S N 1.205 116.926 115.700 0.035 0.000 2.422 46 S HA 0.164 4.634 4.470 -0.001 0.000 0.308 46 S C 0.847 175.474 174.600 0.044 0.000 1.097 46 S CA -0.605 57.616 58.200 0.035 0.000 1.099 46 S CB 0.654 63.875 63.200 0.035 0.000 0.976 46 S HN 0.176 nan 8.310 nan 0.000 0.471 47 I N 6.351 126.940 120.570 0.033 0.000 2.315 47 I HA -0.078 4.092 4.170 -0.001 0.000 0.248 47 I C 1.946 178.070 176.117 0.011 0.000 1.117 47 I CA 1.725 63.039 61.300 0.023 0.000 1.404 47 I CB -0.255 37.755 38.000 0.017 0.000 1.071 47 I HN 0.802 nan 8.210 nan 0.000 0.419 48 M N -0.310 119.300 119.600 0.016 0.000 2.159 48 M HA -0.095 4.385 4.480 -0.001 0.000 0.263 48 M C 2.202 178.512 176.300 0.017 0.000 1.063 48 M CA 1.691 57.001 55.300 0.015 0.000 1.110 48 M CB -0.941 31.670 32.600 0.019 0.000 1.374 48 M HN 0.431 nan 8.290 nan 0.000 0.411 49 G N 0.640 109.456 108.800 0.026 0.000 2.402 49 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.216 49 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.216 49 G C 1.371 176.281 174.900 0.017 0.000 1.162 49 G CA 0.425 45.546 45.100 0.035 0.000 0.777 49 G HN 0.259 nan 8.290 nan 0.000 0.539 50 I N 1.045 121.616 120.570 0.001 0.000 2.252 50 I HA -0.085 4.085 4.170 -0.001 0.000 0.245 50 I C 2.850 178.902 176.117 -0.109 0.000 1.102 50 I CA 0.913 62.175 61.300 -0.062 0.000 1.385 50 I CB -0.886 37.068 38.000 -0.077 0.000 1.064 50 I HN 0.154 nan 8.210 nan 0.000 0.414 51 M N 0.735 120.291 119.600 -0.075 0.000 2.108 51 M HA -0.159 4.320 4.480 -0.001 0.000 0.261 51 M C 2.541 178.838 176.300 -0.005 0.000 1.066 51 M CA 1.961 57.230 55.300 -0.052 0.000 1.107 51 M CB -1.463 31.136 32.600 -0.001 0.000 1.356 51 M HN 0.405 nan 8.290 nan 0.000 0.406 52 S N 0.150 115.851 115.700 0.002 0.000 2.442 52 S HA -0.101 4.369 4.470 -0.001 0.000 0.236 52 S C 1.841 176.449 174.600 0.013 0.000 1.007 52 S CA 0.668 58.877 58.200 0.016 0.000 0.965 52 S CB -0.551 62.660 63.200 0.019 0.000 0.773 52 S HN 0.323 nan 8.310 nan 0.000 0.504 53 L N 2.021 123.241 121.223 -0.006 0.000 2.240 53 L HA 0.327 4.666 4.340 -0.001 0.000 0.211 53 L C 1.618 178.491 176.870 0.004 0.000 1.106 53 L CA 1.117 55.952 54.840 -0.008 0.000 0.793 53 L CB -1.369 40.671 42.059 -0.033 0.000 0.927 53 L HN 0.605 nan 8.230 nan 0.000 0.446 54 G N 0.347 109.159 108.800 0.021 0.000 2.359 54 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.298 54 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.298 54 G C 0.007 174.969 174.900 0.104 0.000 1.030 54 G CA 0.323 45.490 45.100 0.111 0.000 1.149 54 G HN 0.170 nan 8.290 nan 0.000 0.512 55 V N 1.046 120.977 119.914 0.029 0.000 2.389 55 V HA 0.522 4.642 4.120 -0.001 0.000 0.264 55 V C 0.829 177.001 176.094 0.129 0.000 1.049 55 V CA 0.034 62.341 62.300 0.012 0.000 0.932 55 V CB 1.203 32.959 31.823 -0.111 0.000 1.011 55 V HN 0.541 nan 8.190 nan 0.000 0.475 56 S N 3.139 118.905 115.700 0.110 0.000 2.745 56 S HA 0.412 4.881 4.470 -0.001 0.000 0.292 56 S C -0.129 174.507 174.600 0.060 0.000 1.133 56 S CA -0.651 57.609 58.200 0.100 0.000 0.998 56 S CB 1.248 64.477 63.200 0.047 0.000 1.087 56 S HN 0.824 nan 8.310 nan 0.000 0.551 57 Q N -0.094 119.736 119.800 0.051 0.000 2.286 57 Q HA 0.312 4.651 4.340 -0.001 0.000 0.290 57 Q C 1.074 177.095 176.000 0.034 0.000 1.049 57 Q CA 1.121 56.951 55.803 0.045 0.000 0.923 57 Q CB -0.176 28.585 28.738 0.037 0.000 1.183 57 Q HN 1.039 nan 8.270 nan 0.000 0.383 58 G N 3.357 112.178 108.800 0.035 0.000 2.241 58 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.244 58 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.244 58 G C -0.087 174.827 174.900 0.023 0.000 0.998 58 G CA 0.141 45.257 45.100 0.027 0.000 0.621 58 G HN 0.750 nan 8.290 nan 0.000 0.519 59 N N 0.131 118.845 118.700 0.024 0.000 2.492 59 N HA 0.375 5.115 4.740 -0.001 0.000 0.260 59 N C -0.116 175.404 175.510 0.017 0.000 1.215 59 N CA 0.092 53.154 53.050 0.019 0.000 0.923 59 N CB 1.329 39.827 38.487 0.018 0.000 1.092 59 N HN 0.090 nan 8.380 nan 0.000 0.448 60 V N 3.232 123.155 119.914 0.015 0.000 2.370 60 V HA 0.279 4.399 4.120 -0.001 0.000 0.279 60 V C 0.441 176.545 176.094 0.016 0.000 1.029 60 V CA -0.540 61.770 62.300 0.017 0.000 0.870 60 V CB 0.938 32.770 31.823 0.015 0.000 0.984 60 V HN 0.402 nan 8.190 nan 0.000 0.451 61 V N 2.318 122.244 119.914 0.020 0.000 3.103 61 V HA 0.730 4.850 4.120 -0.001 0.000 0.318 61 V C -0.494 175.625 176.094 0.041 0.000 1.114 61 V CA -1.147 61.168 62.300 0.025 0.000 1.020 61 V CB 2.019 33.851 31.823 0.014 0.000 1.085 61 V HN 0.790 nan 8.190 nan 0.000 0.446 62 K N 2.097 122.529 120.400 0.053 0.000 2.483 62 K HA 0.626 4.946 4.320 -0.001 0.000 0.256 62 K C -1.324 175.337 176.600 0.102 0.000 0.961 62 K CA -0.643 55.682 56.287 0.063 0.000 0.873 62 K CB 1.184 33.711 32.500 0.046 0.000 1.107 62 K HN 0.825 nan 8.250 nan 0.000 0.432 63 L N 3.207 124.498 121.223 0.112 0.000 2.312 63 L HA 0.441 4.781 4.340 -0.001 0.000 0.281 63 L C -0.024 176.932 176.870 0.142 0.000 1.070 63 L CA -0.598 54.332 54.840 0.151 0.000 0.805 63 L CB 1.506 43.651 42.059 0.143 0.000 1.174 63 L HN 0.724 nan 8.230 nan 0.000 0.434 64 S N 1.460 117.289 115.700 0.215 0.000 2.546 64 S HA 0.926 5.396 4.470 -0.001 0.000 0.274 64 S C -0.877 173.921 174.600 0.330 0.000 1.121 64 S CA -0.718 57.634 58.200 0.254 0.000 0.887 64 S CB 2.364 65.724 63.200 0.266 0.000 1.094 64 S HN 0.821 nan 8.310 nan 0.000 0.474 65 A N 0.984 123.944 122.820 0.235 0.000 2.498 65 A HA 0.886 5.206 4.320 -0.001 0.000 0.298 65 A C -1.032 176.679 177.584 0.210 0.000 1.075 65 A CA -0.645 51.460 52.037 0.113 0.000 0.714 65 A CB 1.827 20.783 19.000 -0.073 0.000 1.299 65 A HN 0.959 nan 8.150 nan 0.000 0.407 66 E N 0.513 120.813 120.200 0.166 0.000 2.287 66 E HA 0.571 4.920 4.350 -0.001 0.000 0.274 66 E C -0.231 176.414 176.600 0.074 0.000 0.896 66 E CA 0.104 56.612 56.400 0.180 0.000 0.788 66 E CB 1.833 31.742 29.700 0.349 0.000 1.244 66 E HN 1.716 nan 8.360 nan 0.000 0.408 67 G N 2.860 111.688 108.800 0.046 0.000 2.345 67 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.285 67 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.285 67 G C -0.353 174.558 174.900 0.019 0.000 1.297 67 G CA -0.313 44.803 45.100 0.027 0.000 0.875 67 G HN 0.472 nan 8.290 nan 0.000 0.506 68 D N 0.272 120.684 120.400 0.021 0.000 2.224 68 D HA 0.025 4.664 4.640 -0.001 0.000 0.205 68 D C 0.991 177.304 176.300 0.023 0.000 0.965 68 D CA 1.760 55.773 54.000 0.022 0.000 0.852 68 D CB 0.146 40.961 40.800 0.026 0.000 0.947 68 D HN 0.503 nan 8.370 nan 0.000 0.494 69 D N -0.180 120.236 120.400 0.028 0.000 2.772 69 D HA -0.023 4.616 4.640 -0.001 0.000 0.272 69 D C 1.177 177.421 176.300 -0.093 0.000 1.314 69 D CA -0.145 53.869 54.000 0.023 0.000 0.835 69 D CB -0.470 40.428 40.800 0.164 0.000 1.080 69 D HN 0.290 nan 8.370 nan 0.000 0.482 70 E N 0.859 121.012 120.200 -0.078 0.000 2.106 70 E HA -0.231 4.118 4.350 -0.001 0.000 0.192 70 E C 1.141 177.649 176.600 -0.153 0.000 0.984 70 E CA 0.844 57.176 56.400 -0.113 0.000 0.806 70 E CB -0.224 29.455 29.700 -0.034 0.000 0.750 70 E HN 0.343 nan 8.360 nan 0.000 0.458 71 E N 0.979 121.113 120.200 -0.110 0.000 2.047 71 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 71 E C 2.008 178.508 176.600 -0.168 0.000 0.987 71 E CA 1.449 57.786 56.400 -0.105 0.000 0.799 71 E CB 0.023 29.688 29.700 -0.057 0.000 0.752 71 E HN 0.322 nan 8.360 nan 0.000 0.449 72 E N 0.838 120.926 120.200 -0.187 0.000 2.153 72 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 72 E C 1.835 178.055 176.600 -0.634 0.000 0.988 72 E CA 1.100 57.368 56.400 -0.221 0.000 0.811 72 E CB -0.154 29.535 29.700 -0.018 0.000 0.746 72 E HN 0.262 nan 8.360 nan 0.000 0.466 73 A N 0.972 123.201 122.820 -0.985 0.000 1.873 73 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 73 A C 2.108 179.292 177.584 -0.667 0.000 1.186 73 A CA 0.994 52.142 52.037 -1.481 0.000 0.616 73 A CB -0.375 18.032 19.000 -0.988 0.000 0.823 73 A HN 0.119 nan 8.150 nan 0.000 0.442 74 I N 0.113 120.456 120.570 -0.378 0.000 2.252 74 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 74 I C 2.399 178.420 176.117 -0.161 0.000 1.102 74 I CA 1.882 63.062 61.300 -0.199 0.000 1.385 74 I CB -1.087 36.846 38.000 -0.113 0.000 1.064 74 I HN 0.462 nan 8.210 nan 0.000 0.414 75 K N 1.260 121.561 120.400 -0.165 0.000 2.032 75 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 75 K C 2.205 178.752 176.600 -0.088 0.000 1.048 75 K CA 1.764 57.989 56.287 -0.103 0.000 0.927 75 K CB -0.032 32.419 32.500 -0.082 0.000 0.712 75 K HN 0.233 nan 8.250 nan 0.000 0.441 76 A N 1.319 124.070 122.820 -0.114 0.000 1.908 76 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 76 A C 2.141 179.698 177.584 -0.046 0.000 1.181 76 A CA 1.500 53.528 52.037 -0.015 0.000 0.627 76 A CB -0.614 18.480 19.000 0.157 0.000 0.818 76 A HN 0.344 nan 8.150 nan 0.000 0.445 77 L N -0.794 120.367 121.223 -0.104 0.000 2.109 77 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 77 L C 2.524 179.367 176.870 -0.046 0.000 1.086 77 L CA 0.834 55.617 54.840 -0.095 0.000 0.760 77 L CB -0.550 41.429 42.059 -0.132 0.000 0.910 77 L HN 0.239 nan 8.230 nan 0.000 0.437 78 V N -0.062 119.824 119.914 -0.047 0.000 2.261 78 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 78 V C 2.124 178.177 176.094 -0.068 0.000 1.047 78 V CA 1.995 64.271 62.300 -0.040 0.000 1.015 78 V CB -0.514 31.289 31.823 -0.033 0.000 0.642 78 V HN 0.427 nan 8.190 nan 0.000 0.446 79 D N -0.203 120.159 120.400 -0.064 0.000 2.149 79 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 79 D C 1.916 178.151 176.300 -0.109 0.000 0.990 79 D CA 1.132 55.092 54.000 -0.066 0.000 0.839 79 D CB -0.303 40.474 40.800 -0.040 0.000 0.948 79 D HN 0.341 nan 8.370 nan 0.000 0.460 80 L N 0.585 121.723 121.223 -0.141 0.000 2.056 80 L HA -0.048 4.291 4.340 -0.001 0.000 0.207 80 L C 2.114 178.658 176.870 -0.543 0.000 1.078 80 L CA 1.271 55.959 54.840 -0.254 0.000 0.749 80 L CB -0.339 41.611 42.059 -0.182 0.000 0.901 80 L HN -0.013 nan 8.230 nan 0.000 0.433 81 I N -0.744 119.551 120.570 -0.458 0.000 2.315 81 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 81 I C 2.240 178.199 176.117 -0.263 0.000 1.117 81 I CA 1.231 62.244 61.300 -0.479 0.000 1.404 81 I CB -0.317 37.592 38.000 -0.152 0.000 1.071 81 I HN 0.340 nan 8.210 nan 0.000 0.419 82 E N 0.450 120.554 120.200 -0.160 0.000 2.208 82 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 82 E C 1.973 178.526 176.600 -0.078 0.000 0.988 82 E CA 1.367 57.715 56.400 -0.087 0.000 0.828 82 E CB -0.023 29.642 29.700 -0.057 0.000 0.763 82 E HN 0.460 nan 8.360 nan 0.000 0.478 83 S N 0.488 116.123 115.700 -0.110 0.000 2.650 83 S HA 0.038 4.508 4.470 -0.001 0.000 0.219 83 S C 0.539 175.110 174.600 -0.048 0.000 0.960 83 S CA -0.084 58.076 58.200 -0.066 0.000 0.925 83 S CB -0.181 62.984 63.200 -0.058 0.000 0.775 83 S HN 0.121 nan 8.310 nan 0.000 0.525 84 K N 0.217 120.565 120.400 -0.086 0.000 3.016 84 K HA -0.218 4.102 4.320 -0.001 0.000 0.262 84 K C -0.655 176.063 176.600 0.196 0.000 1.043 84 K CA 0.702 57.011 56.287 0.036 0.000 0.761 84 K CB -2.393 30.159 32.500 0.088 0.000 1.230 84 K HN 0.515 nan 8.250 nan 0.000 0.485 85 F N -1.703 118.277 119.950 0.050 0.000 3.080 85 F HA -0.258 4.268 4.527 -0.001 0.000 0.292 85 F C 1.009 176.833 175.800 0.039 0.000 0.891 85 F CA 1.519 59.551 58.000 0.053 0.000 1.086 85 F CB -1.983 37.053 39.000 0.060 0.000 1.095 85 F HN 0.633 nan 8.300 nan 0.000 0.633 86 G N 0.000 108.875 108.800 0.126 0.000 5.446 86 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 86 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 86 G CA 0.000 45.153 45.100 0.088 0.000 0.502 86 G HN 0.000 nan 8.290 nan 0.000 0.925