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 1aiu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVN DCQDVASECE VKCMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.211 55.300 -0.149 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 V N 1.868 121.811 119.914 0.048 0.000 2.498 2 V HA 0.310 4.432 4.120 0.003 0.000 0.279 2 V C -0.137 176.044 176.094 0.144 0.000 1.048 2 V CA -0.478 61.908 62.300 0.144 0.000 0.967 2 V CB 1.101 33.083 31.823 0.264 0.000 0.988 2 V HN 0.597 nan 8.190 nan 0.000 0.473 3 K N 3.753 124.232 120.400 0.132 0.000 2.248 3 K HA 0.376 4.697 4.320 0.003 0.000 0.281 3 K C -0.348 176.303 176.600 0.085 0.000 1.054 3 K CA -0.548 55.793 56.287 0.090 0.000 0.903 3 K CB 1.139 33.677 32.500 0.063 0.000 1.077 3 K HN 0.565 nan 8.250 nan 0.000 0.474 4 Q N 3.705 123.542 119.800 0.062 0.000 2.307 4 Q HA 0.148 4.489 4.340 0.003 0.000 0.259 4 Q C -0.685 175.333 176.000 0.030 0.000 0.998 4 Q CA -0.145 55.683 55.803 0.041 0.000 0.923 4 Q CB 0.445 29.201 28.738 0.030 0.000 1.196 4 Q HN 0.418 nan 8.270 nan 0.000 0.416 5 I N 4.232 124.815 120.570 0.022 0.000 2.342 5 I HA 0.178 4.349 4.170 0.003 0.000 0.291 5 I C 0.296 176.417 176.117 0.007 0.000 1.010 5 I CA -0.021 61.299 61.300 0.032 0.000 1.308 5 I CB 1.394 39.438 38.000 0.073 0.000 1.400 5 I HN 0.725 nan 8.210 nan 0.000 0.488 6 E N 4.123 124.333 120.200 0.016 0.000 2.887 6 E HA 0.199 4.551 4.350 0.003 0.000 0.206 6 E C -0.425 176.181 176.600 0.010 0.000 0.983 6 E CA -0.079 56.325 56.400 0.006 0.000 1.141 6 E CB 0.729 30.432 29.700 0.007 0.000 1.061 6 E HN 0.695 nan 8.360 nan 0.000 0.468 7 S N -1.637 114.075 115.700 0.019 0.000 2.622 7 S HA 0.230 4.701 4.470 0.003 0.000 0.275 7 S C 0.382 175.011 174.600 0.049 0.000 1.112 7 S CA -0.786 57.428 58.200 0.023 0.000 0.837 7 S CB 1.791 65.005 63.200 0.023 0.000 1.082 7 S HN -0.017 nan 8.310 nan 0.000 0.456 8 K N 0.558 120.984 120.400 0.044 0.000 2.097 8 K HA -0.031 4.291 4.320 0.003 0.000 0.205 8 K C 1.709 178.375 176.600 0.111 0.000 1.050 8 K CA 2.130 58.466 56.287 0.083 0.000 0.938 8 K CB -0.768 31.763 32.500 0.052 0.000 0.718 8 K HN 0.704 nan 8.250 nan 0.000 0.442 9 T N 0.630 115.222 114.554 0.064 0.000 2.720 9 T HA -0.150 4.201 4.350 0.003 0.000 0.268 9 T C 1.871 176.596 174.700 0.043 0.000 1.037 9 T CA 1.393 63.520 62.100 0.044 0.000 1.144 9 T CB -0.339 68.544 68.868 0.025 0.000 0.864 9 T HN 0.405 nan 8.240 nan 0.000 0.444 10 A N 0.828 123.681 122.820 0.054 0.000 1.930 10 A HA 0.005 4.327 4.320 0.003 0.000 0.217 10 A C 1.999 179.618 177.584 0.059 0.000 1.175 10 A CA 1.148 53.211 52.037 0.044 0.000 0.627 10 A CB -0.898 18.129 19.000 0.046 0.000 0.815 10 A HN 0.448 nan 8.150 nan 0.000 0.443 11 F N 0.861 120.776 119.950 -0.058 0.000 2.075 11 F HA -0.194 4.335 4.527 0.003 0.000 0.297 11 F C 2.525 178.261 175.800 -0.107 0.000 1.113 11 F CA 2.217 60.163 58.000 -0.089 0.000 1.218 11 F CB -0.511 38.441 39.000 -0.081 0.000 0.984 11 F HN 0.330 nan 8.300 nan 0.000 0.472 12 Q N -0.407 119.355 119.800 -0.063 0.000 2.124 12 Q HA -0.234 4.108 4.340 0.003 0.000 0.202 12 Q C 2.151 178.051 176.000 -0.167 0.000 0.977 12 Q CA 1.808 57.517 55.803 -0.156 0.000 0.850 12 Q CB -0.343 28.377 28.738 -0.031 0.000 0.901 12 Q HN 0.544 nan 8.270 nan 0.000 0.429 13 E N 0.448 120.585 120.200 -0.106 0.000 2.106 13 E HA -0.149 4.203 4.350 0.003 0.000 0.192 13 E C 1.910 178.436 176.600 -0.123 0.000 0.984 13 E CA 0.869 57.215 56.400 -0.090 0.000 0.806 13 E CB -0.012 29.659 29.700 -0.048 0.000 0.750 13 E HN 0.367 nan 8.360 nan 0.000 0.458 14 A N 0.464 123.188 122.820 -0.160 0.000 1.902 14 A HA -0.168 4.154 4.320 0.003 0.000 0.217 14 A C 2.004 179.451 177.584 -0.228 0.000 1.181 14 A CA 1.002 52.936 52.037 -0.173 0.000 0.623 14 A CB -0.529 18.364 19.000 -0.180 0.000 0.818 14 A HN 0.250 nan 8.150 nan 0.000 0.443 15 L N 0.180 121.189 121.223 -0.357 0.000 2.131 15 L HA -0.155 4.187 4.340 0.003 0.000 0.210 15 L C 2.111 178.859 176.870 -0.204 0.000 1.092 15 L CA 1.934 56.558 54.840 -0.359 0.000 0.759 15 L CB -0.708 41.030 42.059 -0.535 0.000 0.903 15 L HN 0.463 nan 8.230 nan 0.000 0.435 16 D N -0.715 119.585 120.400 -0.167 0.000 2.084 16 D HA -0.090 4.551 4.640 0.003 0.000 0.199 16 D C 2.021 178.273 176.300 -0.080 0.000 0.981 16 D CA 1.268 55.206 54.000 -0.103 0.000 0.841 16 D CB 0.342 41.091 40.800 -0.085 0.000 0.997 16 D HN 0.257 nan 8.370 nan 0.000 0.454 17 A N 0.865 123.638 122.820 -0.079 0.000 2.131 17 A HA -0.045 4.276 4.320 0.003 0.000 0.220 17 A C 2.218 179.768 177.584 -0.056 0.000 1.158 17 A CA 1.814 53.816 52.037 -0.058 0.000 0.665 17 A CB -0.538 18.431 19.000 -0.053 0.000 0.795 17 A HN 0.320 nan 8.150 nan 0.000 0.460 18 A N -1.176 121.599 122.820 -0.074 0.000 2.019 18 A HA 0.308 4.629 4.320 0.003 0.000 0.219 18 A C 2.206 179.764 177.584 -0.044 0.000 1.164 18 A CA 1.744 53.742 52.037 -0.065 0.000 0.644 18 A CB -1.157 17.793 19.000 -0.084 0.000 0.805 18 A HN 1.986 nan 8.150 nan 0.000 0.449 19 G N 0.419 109.195 108.800 -0.040 0.000 2.565 19 G HA2 -0.422 3.540 3.960 0.003 0.000 0.295 19 G HA3 -0.422 3.540 3.960 0.003 0.000 0.295 19 G C 0.510 175.399 174.900 -0.018 0.000 1.165 19 G CA 0.750 45.834 45.100 -0.026 0.000 0.977 19 G HN 0.904 nan 8.290 nan 0.000 0.546 20 D N 1.406 121.798 120.400 -0.013 0.000 2.349 20 D HA 0.121 4.763 4.640 0.003 0.000 0.214 20 D C 0.803 177.099 176.300 -0.007 0.000 1.063 20 D CA 0.361 54.358 54.000 -0.006 0.000 0.847 20 D CB 0.140 40.938 40.800 -0.003 0.000 0.933 20 D HN 0.583 nan 8.370 nan 0.000 0.513 21 K N 0.525 120.916 120.400 -0.015 0.000 2.202 21 K HA 0.249 4.571 4.320 0.003 0.000 0.264 21 K C -0.042 176.543 176.600 -0.025 0.000 1.010 21 K CA -0.905 55.368 56.287 -0.023 0.000 0.940 21 K CB 1.549 34.029 32.500 -0.034 0.000 0.983 21 K HN -0.009 nan 8.250 nan 0.000 0.475 22 L N 2.413 123.615 121.223 -0.036 0.000 2.416 22 L HA 0.130 4.472 4.340 0.003 0.000 0.272 22 L C -0.965 175.857 176.870 -0.081 0.000 1.161 22 L CA 0.090 54.914 54.840 -0.025 0.000 0.845 22 L CB 1.001 43.041 42.059 -0.033 0.000 1.119 22 L HN 0.253 nan 8.230 nan 0.000 0.464 23 V N 5.785 125.690 119.914 -0.015 0.000 2.448 23 V HA 0.493 4.615 4.120 0.003 0.000 0.295 23 V C -0.456 175.612 176.094 -0.042 0.000 1.025 23 V CA -0.695 61.570 62.300 -0.057 0.000 0.859 23 V CB 1.766 33.589 31.823 -0.001 0.000 0.988 23 V HN 0.544 nan 8.190 nan 0.000 0.431 24 V N 5.504 125.292 119.914 -0.209 0.000 2.448 24 V HA 0.523 4.644 4.120 0.003 0.000 0.295 24 V C -0.309 175.810 176.094 0.042 0.000 1.025 24 V CA -0.569 61.594 62.300 -0.229 0.000 0.859 24 V CB 1.944 33.572 31.823 -0.326 0.000 0.988 24 V HN 0.618 nan 8.190 nan 0.000 0.431 25 V N 3.334 123.273 119.914 0.042 0.000 2.448 25 V HA 0.446 4.568 4.120 0.003 0.000 0.295 25 V C -0.529 175.477 176.094 -0.146 0.000 1.025 25 V CA -0.563 61.746 62.300 0.015 0.000 0.859 25 V CB 1.950 33.796 31.823 0.038 0.000 0.988 25 V HN 0.902 nan 8.190 nan 0.000 0.431 26 D N 3.882 124.094 120.400 -0.313 0.000 2.373 26 D HA 0.356 4.997 4.640 0.003 0.000 0.227 26 D C -0.899 175.060 176.300 -0.569 0.000 1.091 26 D CA -0.334 53.313 54.000 -0.588 0.000 0.840 26 D CB 0.657 40.848 40.800 -1.014 0.000 1.060 26 D HN 0.261 nan 8.370 nan 0.000 0.502 27 F N 2.684 122.370 119.950 -0.440 0.000 2.404 27 F HA 0.301 4.829 4.527 0.002 0.000 0.358 27 F C 1.121 176.699 175.800 -0.369 0.000 1.120 27 F CA -0.198 57.604 58.000 -0.330 0.000 1.144 27 F CB 1.057 39.889 39.000 -0.279 0.000 1.133 27 F HN 0.240 nan 8.300 nan 0.000 0.495 28 S N 2.426 118.026 115.700 -0.167 0.000 2.697 28 S HA 0.969 5.441 4.470 0.003 0.000 0.289 28 S C -1.056 173.398 174.600 -0.242 0.000 1.149 28 S CA -0.881 57.177 58.200 -0.237 0.000 0.850 28 S CB 1.977 65.021 63.200 -0.259 0.000 1.151 28 S HN 0.797 nan 8.310 nan 0.000 0.491 29 A N 0.594 123.186 122.820 -0.381 0.000 2.422 29 A HA 0.657 4.979 4.320 0.003 0.000 0.302 29 A C 0.808 178.073 177.584 -0.532 0.000 1.041 29 A CA -0.233 51.493 52.037 -0.518 0.000 0.708 29 A CB 0.946 19.364 19.000 -0.968 0.000 1.257 29 A HN 1.310 nan 8.150 nan 0.000 0.414 30 T N -0.813 113.554 114.554 -0.311 0.000 2.881 30 T HA -0.150 4.201 4.350 0.003 0.000 0.270 30 T C 1.275 175.920 174.700 -0.092 0.000 1.068 30 T CA 1.774 63.788 62.100 -0.142 0.000 1.131 30 T CB -0.401 68.462 68.868 -0.009 0.000 0.871 30 T HN 0.945 nan 8.240 nan 0.000 0.479 31 W N 0.368 121.663 121.300 -0.008 0.000 3.256 31 W HA 0.472 5.133 4.660 0.001 0.000 0.269 31 W C 0.304 176.821 176.519 -0.003 0.000 1.310 31 W CA -1.330 56.012 57.345 -0.005 0.000 1.673 31 W CB -0.987 28.469 29.460 -0.006 0.000 1.115 31 W HN 0.189 nan 8.180 nan 0.000 0.686 32 C N 3.702 122.755 119.300 -0.411 0.000 2.303 32 C HA 0.541 5.003 4.460 0.003 0.000 0.341 32 C C 2.249 177.172 174.990 -0.112 0.000 1.244 32 C CA 0.538 59.367 59.018 -0.316 0.000 1.765 32 C CB -0.044 27.285 27.740 -0.684 0.000 2.379 32 C HN 0.530 nan 8.230 nan 0.000 0.530 33 G N 7.104 115.912 108.800 0.012 0.000 2.529 33 G HA2 -0.183 3.778 3.960 0.003 0.000 0.219 33 G HA3 -0.183 3.778 3.960 0.003 0.000 0.219 33 G C -0.518 174.387 174.900 0.008 0.000 1.177 33 G CA 1.486 46.603 45.100 0.027 0.000 0.773 33 G HN 0.672 nan 8.290 nan 0.000 0.573 34 P HA -0.039 nan 4.420 nan 0.000 0.216 34 P C 2.007 179.313 177.300 0.010 0.000 1.153 34 P CA 1.041 64.154 63.100 0.021 0.000 0.848 34 P CB -0.364 31.352 31.700 0.027 0.000 0.787 35 C N 0.318 119.585 119.300 -0.055 0.000 2.393 35 C HA -0.158 4.303 4.460 0.003 0.000 0.276 35 C C 2.609 177.577 174.990 -0.035 0.000 1.215 35 C CA 1.264 60.230 59.018 -0.087 0.000 1.743 35 C CB -1.482 26.141 27.740 -0.195 0.000 2.044 35 C HN 0.305 nan 8.230 nan 0.000 0.464 36 K N -0.384 119.996 120.400 -0.033 0.000 2.148 36 K HA -0.133 4.189 4.320 0.003 0.000 0.204 36 K C 1.922 178.544 176.600 0.036 0.000 1.050 36 K CA 1.256 57.542 56.287 -0.002 0.000 0.942 36 K CB -0.256 32.242 32.500 -0.003 0.000 0.724 36 K HN 0.361 nan 8.250 nan 0.000 0.446 37 M N 0.735 120.360 119.600 0.043 0.000 2.132 37 M HA -0.068 4.413 4.480 0.003 0.000 0.263 37 M C 1.840 178.200 176.300 0.101 0.000 1.065 37 M CA 1.413 56.750 55.300 0.062 0.000 1.122 37 M CB 0.078 32.711 32.600 0.054 0.000 1.365 37 M HN 0.098 nan 8.290 nan 0.000 0.411 38 I N -0.877 119.772 120.570 0.132 0.000 3.728 38 I HA -0.106 4.066 4.170 0.003 0.000 0.307 38 I C 1.933 178.217 176.117 0.277 0.000 1.276 38 I CA 0.306 61.740 61.300 0.225 0.000 1.285 38 I CB -0.232 37.940 38.000 0.286 0.000 1.038 38 I HN 0.228 nan 8.210 nan 0.000 0.445 39 K N 1.548 122.059 120.400 0.186 0.000 2.044 39 K HA -0.169 4.153 4.320 0.003 0.000 0.210 39 K C -0.657 176.087 176.600 0.240 0.000 1.049 39 K CA 1.893 58.294 56.287 0.190 0.000 0.927 39 K CB -0.881 31.677 32.500 0.096 0.000 0.713 39 K HN 0.258 nan 8.250 nan 0.000 0.443 40 P HA -0.147 nan 4.420 nan 0.000 0.216 40 P C 1.089 178.526 177.300 0.230 0.000 1.153 40 P CA 0.977 64.185 63.100 0.180 0.000 0.848 40 P CB -0.064 31.720 31.700 0.140 0.000 0.787 41 F N -0.702 119.325 119.950 0.129 0.000 2.134 41 F HA -0.150 4.379 4.527 0.004 0.000 0.299 41 F C 2.105 177.976 175.800 0.119 0.000 1.097 41 F CA 1.097 59.162 58.000 0.109 0.000 1.264 41 F CB -0.973 38.095 39.000 0.113 0.000 1.001 41 F HN -0.213 nan 8.300 nan 0.000 0.479 42 F N 0.315 120.279 119.950 0.024 0.000 2.126 42 F HA -0.254 4.275 4.527 0.003 0.000 0.299 42 F C 2.895 178.546 175.800 -0.249 0.000 1.096 42 F CA 2.346 60.289 58.000 -0.095 0.000 1.255 42 F CB -0.941 38.130 39.000 0.119 0.000 0.997 42 F HN 0.146 nan 8.300 nan 0.000 0.479 43 H N -0.554 118.436 119.070 -0.134 0.000 2.389 43 H HA -0.115 4.442 4.556 0.003 0.000 0.299 43 H C 2.447 177.556 175.328 -0.365 0.000 1.081 43 H CA 1.525 57.422 56.048 -0.253 0.000 1.345 43 H CB -0.107 29.611 29.762 -0.072 0.000 1.393 43 H HN 0.426 nan 8.280 nan 0.000 0.520 44 S N 0.337 115.865 115.700 -0.287 0.000 2.382 44 S HA -0.116 4.356 4.470 0.003 0.000 0.228 44 S C 2.227 176.527 174.600 -0.500 0.000 1.027 44 S CA 0.798 58.804 58.200 -0.323 0.000 0.991 44 S CB -0.523 62.561 63.200 -0.193 0.000 0.823 44 S HN 0.200 nan 8.310 nan 0.000 0.469 45 L N 2.871 123.668 121.223 -0.711 0.000 2.083 45 L HA -0.008 4.333 4.340 0.003 0.000 0.209 45 L C 2.955 179.309 176.870 -0.861 0.000 1.083 45 L CA 1.930 56.364 54.840 -0.677 0.000 0.752 45 L CB -1.573 40.027 42.059 -0.764 0.000 0.899 45 L HN 0.703 nan 8.230 nan 0.000 0.433 46 S N -1.897 113.002 115.700 -1.335 0.000 2.447 46 S HA -0.124 4.347 4.470 0.003 0.000 0.233 46 S C 1.645 175.970 174.600 -0.458 0.000 1.006 46 S CA 0.865 58.409 58.200 -1.094 0.000 0.957 46 S CB -0.296 62.303 63.200 -1.001 0.000 0.773 46 S HN 0.564 nan 8.310 nan 0.000 0.507 47 E N 1.013 120.944 120.200 -0.448 0.000 2.250 47 E HA 0.076 4.428 4.350 0.003 0.000 0.192 47 E C 1.992 178.469 176.600 -0.206 0.000 0.986 47 E CA 0.413 56.648 56.400 -0.275 0.000 0.849 47 E CB 0.002 29.548 29.700 -0.256 0.000 0.797 47 E HN 0.622 nan 8.360 nan 0.000 0.482 48 K N 0.396 120.647 120.400 -0.248 0.000 2.044 48 K HA -0.042 4.280 4.320 0.003 0.000 0.204 48 K C -0.093 176.317 176.600 -0.317 0.000 1.049 48 K CA 0.786 56.891 56.287 -0.304 0.000 0.945 48 K CB 0.204 32.456 32.500 -0.414 0.000 0.724 48 K HN -0.002 nan 8.250 nan 0.000 0.440 49 Y N 1.443 121.715 120.300 -0.048 0.000 2.700 49 Y HA 0.125 4.677 4.550 0.002 0.000 0.333 49 Y C 0.845 176.791 175.900 0.077 0.000 1.036 49 Y CA -0.651 57.478 58.100 0.048 0.000 1.287 49 Y CB 1.342 39.891 38.460 0.147 0.000 1.132 49 Y HN 0.127 nan 8.280 nan 0.000 0.510 50 S N -0.418 115.358 115.700 0.126 0.000 2.561 50 S HA -0.130 4.341 4.470 0.003 0.000 0.225 50 S C 0.819 175.472 174.600 0.087 0.000 0.977 50 S CA 0.571 58.822 58.200 0.085 0.000 0.926 50 S CB -0.629 62.585 63.200 0.024 0.000 0.769 50 S HN 0.832 nan 8.310 nan 0.000 0.533 51 N N 0.377 119.142 118.700 0.109 0.000 2.295 51 N HA 0.328 5.070 4.740 0.003 0.000 0.221 51 N C -0.584 174.947 175.510 0.035 0.000 1.129 51 N CA -0.362 52.727 53.050 0.065 0.000 0.836 51 N CB 0.630 39.156 38.487 0.064 0.000 1.040 51 N HN 0.164 nan 8.380 nan 0.000 0.494 52 V N 0.840 120.775 119.914 0.035 0.000 2.841 52 V HA 0.394 4.515 4.120 0.003 0.000 0.310 52 V C -0.530 175.456 176.094 -0.181 0.000 1.090 52 V CA -0.866 61.355 62.300 -0.132 0.000 0.930 52 V CB 2.239 33.903 31.823 -0.266 0.000 1.014 52 V HN 0.140 nan 8.190 nan 0.000 0.425 53 I N 3.895 124.298 120.570 -0.279 0.000 2.336 53 I HA 0.472 4.643 4.170 0.003 0.000 0.292 53 I C -1.083 174.815 176.117 -0.364 0.000 0.991 53 I CA -0.091 61.102 61.300 -0.180 0.000 1.227 53 I CB 1.128 39.068 38.000 -0.100 0.000 1.366 53 I HN 0.414 nan 8.210 nan 0.000 0.466 54 F N 6.982 126.889 119.950 -0.071 0.000 2.444 54 F HA 0.544 5.072 4.527 0.003 0.000 0.342 54 F C -0.433 175.405 175.800 0.064 0.000 1.121 54 F CA -0.687 57.276 58.000 -0.061 0.000 0.997 54 F CB 1.247 40.032 39.000 -0.359 0.000 1.130 54 F HN 0.119 nan 8.300 nan 0.000 0.454 55 L N 2.424 123.829 121.223 0.304 0.000 2.370 55 L HA 0.509 4.851 4.340 0.003 0.000 0.266 55 L C -0.564 176.422 176.870 0.194 0.000 1.002 55 L CA -1.069 53.890 54.840 0.199 0.000 0.818 55 L CB 2.110 44.224 42.059 0.092 0.000 1.325 55 L HN 0.604 nan 8.230 nan 0.000 0.418 56 E N 1.446 121.703 120.200 0.094 0.000 2.210 56 E HA 0.732 5.083 4.350 0.003 0.000 0.266 56 E C -1.880 174.637 176.600 -0.137 0.000 0.883 56 E CA -0.570 55.804 56.400 -0.043 0.000 0.761 56 E CB 1.915 31.631 29.700 0.027 0.000 1.156 56 E HN 0.338 nan 8.360 nan 0.000 0.412 57 V N 4.627 124.368 119.914 -0.288 0.000 2.482 57 V HA 0.177 4.298 4.120 0.003 0.000 0.295 57 V C -0.662 175.321 176.094 -0.184 0.000 1.026 57 V CA -0.949 61.184 62.300 -0.279 0.000 0.856 57 V CB 1.620 33.124 31.823 -0.532 0.000 1.001 57 V HN 0.792 nan 8.190 nan 0.000 0.424 58 D N 3.606 123.943 120.400 -0.105 0.000 2.343 58 D HA 0.104 4.745 4.640 0.003 0.000 0.255 58 D C 1.273 177.555 176.300 -0.030 0.000 1.187 58 D CA -0.136 53.820 54.000 -0.073 0.000 0.875 58 D CB 2.230 42.997 40.800 -0.054 0.000 1.136 58 D HN 0.462 nan 8.370 nan 0.000 0.469 59 V N 2.323 122.232 119.914 -0.008 0.000 2.720 59 V HA -0.157 3.965 4.120 0.003 0.000 0.256 59 V C 1.775 177.880 176.094 0.018 0.000 1.082 59 V CA 1.320 63.634 62.300 0.024 0.000 1.101 59 V CB -0.634 31.197 31.823 0.014 0.000 0.693 59 V HN 0.593 nan 8.190 nan 0.000 0.479 60 N N 0.361 119.074 118.700 0.021 0.000 2.250 60 N HA -0.155 4.587 4.740 0.003 0.000 0.181 60 N C 1.449 176.971 175.510 0.020 0.000 1.017 60 N CA 1.371 54.444 53.050 0.040 0.000 0.866 60 N CB 0.039 38.567 38.487 0.070 0.000 0.985 60 N HN 0.517 nan 8.380 nan 0.000 0.429 61 D N 0.098 120.502 120.400 0.006 0.000 2.117 61 D HA -0.006 4.636 4.640 0.003 0.000 0.198 61 D C 0.350 176.646 176.300 -0.006 0.000 0.982 61 D CA 0.807 54.807 54.000 -0.001 0.000 0.828 61 D CB -0.006 40.788 40.800 -0.010 0.000 0.967 61 D HN 0.219 nan 8.370 nan 0.000 0.464 62 C N 1.698 120.990 119.300 -0.014 0.000 2.955 62 C HA 0.295 4.757 4.460 0.003 0.000 0.262 62 C C 1.520 176.498 174.990 -0.019 0.000 1.279 62 C CA -0.877 58.126 59.018 -0.024 0.000 1.615 62 C CB -0.309 27.399 27.740 -0.052 0.000 1.755 62 C HN 0.220 nan 8.230 nan 0.000 0.452 63 Q N 1.354 121.147 119.800 -0.011 0.000 2.170 63 Q HA -0.182 4.160 4.340 0.003 0.000 0.203 63 Q C 1.761 177.746 176.000 -0.025 0.000 0.976 63 Q CA 1.838 57.634 55.803 -0.012 0.000 0.858 63 Q CB 0.139 28.875 28.738 -0.004 0.000 0.907 63 Q HN 0.823 nan 8.270 nan 0.000 0.433 64 D N 0.259 120.645 120.400 -0.024 0.000 2.117 64 D HA -0.126 4.516 4.640 0.003 0.000 0.198 64 D C 1.872 178.145 176.300 -0.046 0.000 0.982 64 D CA 0.954 54.938 54.000 -0.027 0.000 0.828 64 D CB -0.564 40.227 40.800 -0.015 0.000 0.967 64 D HN 0.094 nan 8.370 nan 0.000 0.464 65 V N 1.411 121.283 119.914 -0.070 0.000 2.358 65 V HA -0.143 3.978 4.120 0.003 0.000 0.246 65 V C 2.881 178.913 176.094 -0.104 0.000 1.047 65 V CA 1.709 63.930 62.300 -0.132 0.000 1.035 65 V CB -0.981 30.677 31.823 -0.276 0.000 0.658 65 V HN 0.374 nan 8.190 nan 0.000 0.452 66 A N -0.521 122.258 122.820 -0.069 0.000 1.883 66 A HA -0.268 4.054 4.320 0.003 0.000 0.217 66 A C 2.570 180.047 177.584 -0.178 0.000 1.186 66 A CA 2.425 54.371 52.037 -0.153 0.000 0.624 66 A CB -0.944 18.007 19.000 -0.081 0.000 0.822 66 A HN 0.465 nan 8.150 nan 0.000 0.444 67 S N -0.620 115.019 115.700 -0.101 0.000 2.370 67 S HA -0.203 4.269 4.470 0.003 0.000 0.226 67 S C 1.914 176.470 174.600 -0.074 0.000 1.033 67 S CA 1.782 59.935 58.200 -0.079 0.000 1.011 67 S CB -0.367 62.805 63.200 -0.046 0.000 0.852 67 S HN 0.665 nan 8.310 nan 0.000 0.457 68 E N -0.461 119.703 120.200 -0.060 0.000 2.152 68 E HA -0.065 4.287 4.350 0.003 0.000 0.192 68 E C 1.847 178.431 176.600 -0.026 0.000 0.983 68 E CA 1.073 57.456 56.400 -0.028 0.000 0.818 68 E CB -0.128 29.572 29.700 -0.001 0.000 0.758 68 E HN 0.517 nan 8.360 nan 0.000 0.467 69 C N 1.008 120.260 119.300 -0.080 0.000 2.576 69 C HA 0.070 4.532 4.460 0.003 0.000 0.267 69 C C 0.191 175.084 174.990 -0.162 0.000 1.364 69 C CA -0.152 58.817 59.018 -0.082 0.000 1.723 69 C CB -1.361 26.291 27.740 -0.146 0.000 1.778 69 C HN 0.438 nan 8.230 nan 0.000 0.572 70 E N -0.404 119.706 120.200 -0.150 0.000 2.297 70 E HA -0.173 4.179 4.350 0.003 0.000 0.228 70 E C -0.211 176.275 176.600 -0.191 0.000 1.213 70 E CA -0.121 56.199 56.400 -0.133 0.000 0.712 70 E CB -1.447 28.209 29.700 -0.073 0.000 1.202 70 E HN 0.475 nan 8.360 nan 0.000 0.376 71 V N 1.063 120.797 119.914 -0.300 0.000 2.614 71 V HA 0.050 4.172 4.120 0.003 0.000 0.291 71 V C 1.448 177.429 176.094 -0.189 0.000 1.049 71 V CA 1.273 63.368 62.300 -0.341 0.000 1.038 71 V CB 1.305 32.790 31.823 -0.564 0.000 0.980 71 V HN 0.438 nan 8.190 nan 0.000 0.481 72 K N 1.493 121.809 120.400 -0.140 0.000 2.558 72 K HA 0.345 4.666 4.320 0.003 0.000 0.215 72 K C -0.179 176.393 176.600 -0.047 0.000 1.298 72 K CA -0.235 56.007 56.287 -0.074 0.000 1.008 72 K CB 0.553 33.024 32.500 -0.049 0.000 1.073 72 K HN 0.527 nan 8.250 nan 0.000 0.606 73 C N 1.092 120.350 119.300 -0.070 0.000 2.994 73 C HA 0.663 5.125 4.460 0.003 0.000 0.304 73 C C -1.240 173.690 174.990 -0.101 0.000 1.273 73 C CA -0.761 58.228 59.018 -0.049 0.000 1.537 73 C CB 1.572 29.299 27.740 -0.022 0.000 2.001 73 C HN 0.396 nan 8.230 nan 0.000 0.471 74 M N 3.937 123.474 119.600 -0.105 0.000 2.326 74 M HA 0.516 4.997 4.480 0.003 0.000 0.306 74 M C -2.441 173.765 176.300 -0.157 0.000 1.054 74 M CA -1.263 53.928 55.300 -0.183 0.000 0.922 74 M CB 2.092 34.533 32.600 -0.266 0.000 1.632 74 M HN 0.467 nan 8.290 nan 0.000 0.436 75 P HA 0.433 nan 4.420 nan 0.000 0.282 75 P C -1.142 175.868 177.300 -0.483 0.000 1.259 75 P CA -0.467 62.396 63.100 -0.395 0.000 0.826 75 P CB 1.169 32.547 31.700 -0.536 0.000 1.064 76 T N 1.741 115.976 114.554 -0.531 0.000 2.824 76 T HA 0.524 4.876 4.350 0.003 0.000 0.282 76 T C -0.716 173.629 174.700 -0.592 0.000 0.993 76 T CA -0.045 61.794 62.100 -0.434 0.000 0.967 76 T CB 0.140 68.870 68.868 -0.231 0.000 0.960 76 T HN 0.108 nan 8.240 nan 0.000 0.441 77 F N 2.491 122.256 119.950 -0.309 0.000 2.411 77 F HA 0.473 5.001 4.527 0.002 0.000 0.352 77 F C 0.795 176.402 175.800 -0.320 0.000 1.123 77 F CA -0.874 56.890 58.000 -0.394 0.000 1.044 77 F CB 1.311 39.939 39.000 -0.620 0.000 1.135 77 F HN 0.294 nan 8.300 nan 0.000 0.461 78 Q N 3.011 122.750 119.800 -0.100 0.000 2.337 78 Q HA 0.556 4.898 4.340 0.003 0.000 0.266 78 Q C -1.500 174.277 176.000 -0.370 0.000 1.023 78 Q CA -0.851 54.899 55.803 -0.089 0.000 0.829 78 Q CB 2.473 31.292 28.738 0.135 0.000 1.306 78 Q HN 0.469 nan 8.270 nan 0.000 0.449 79 F N 1.830 121.619 119.950 -0.267 0.000 2.469 79 F HA 0.562 5.090 4.527 0.002 0.000 0.332 79 F C -0.567 174.962 175.800 -0.452 0.000 1.103 79 F CA -0.615 57.270 58.000 -0.191 0.000 0.979 79 F CB 0.935 39.886 39.000 -0.083 0.000 1.137 79 F HN 0.368 nan 8.300 nan 0.000 0.463 80 F N 1.657 121.691 119.950 0.139 0.000 2.565 80 F HA 0.586 5.115 4.527 0.003 0.000 0.313 80 F C -0.459 175.360 175.800 0.032 0.000 1.091 80 F CA -1.082 56.962 58.000 0.072 0.000 0.915 80 F CB 2.245 41.253 39.000 0.013 0.000 1.208 80 F HN 0.179 nan 8.300 nan 0.000 0.453 81 K N 2.086 122.606 120.400 0.200 0.000 2.507 81 K HA 0.372 4.693 4.320 0.003 0.000 0.252 81 K C -0.883 175.770 176.600 0.089 0.000 0.943 81 K CA -1.158 55.193 56.287 0.105 0.000 0.808 81 K CB 2.082 34.621 32.500 0.065 0.000 1.142 81 K HN 0.485 nan 8.250 nan 0.000 0.426 82 K N 0.994 121.426 120.400 0.052 0.000 3.419 82 K HA -0.255 4.066 4.320 0.003 0.000 0.272 82 K C 0.711 177.337 176.600 0.044 0.000 0.973 82 K CA 0.985 57.290 56.287 0.031 0.000 0.749 82 K CB -1.653 30.863 32.500 0.026 0.000 1.403 82 K HN 1.181 nan 8.250 nan 0.000 0.456 83 G N -0.834 107.988 108.800 0.038 0.000 2.196 83 G HA2 -0.421 3.541 3.960 0.003 0.000 0.268 83 G HA3 -0.421 3.541 3.960 0.003 0.000 0.268 83 G C 0.024 175.018 174.900 0.157 0.000 0.975 83 G CA 0.825 45.945 45.100 0.033 0.000 0.648 83 G HN 0.573 nan 8.290 nan 0.000 0.538 84 Q N 0.039 119.965 119.800 0.210 0.000 2.309 84 Q HA 0.537 4.879 4.340 0.003 0.000 0.264 84 Q C -0.085 176.075 176.000 0.266 0.000 1.008 84 Q CA -0.871 55.072 55.803 0.234 0.000 0.853 84 Q CB 0.903 29.712 28.738 0.119 0.000 1.314 84 Q HN 0.253 nan 8.270 nan 0.000 0.448 85 K N 2.824 123.324 120.400 0.167 0.000 2.349 85 K HA 0.121 4.442 4.320 0.003 0.000 0.289 85 K C 0.318 176.859 176.600 -0.098 0.000 1.064 85 K CA -0.034 56.118 56.287 -0.225 0.000 0.947 85 K CB 0.434 32.789 32.500 -0.241 0.000 1.007 85 K HN 0.559 nan 8.250 nan 0.000 0.478 86 V N 0.800 120.657 119.914 -0.095 0.000 3.427 86 V HA 0.486 4.608 4.120 0.003 0.000 0.305 86 V C 0.351 176.426 176.094 -0.031 0.000 1.412 86 V CA 0.171 62.453 62.300 -0.030 0.000 1.086 86 V CB 0.182 32.003 31.823 -0.003 0.000 0.964 86 V HN 0.744 nan 8.190 nan 0.000 0.439 87 G N 0.008 108.807 108.800 -0.002 0.000 2.489 87 G HA2 0.589 4.551 3.960 0.003 0.000 0.291 87 G HA3 0.589 4.551 3.960 0.003 0.000 0.291 87 G C -1.744 173.297 174.900 0.235 0.000 1.487 87 G CA -0.005 45.126 45.100 0.051 0.000 0.795 87 G HN 0.542 nan 8.290 nan 0.000 0.513 88 E N -0.967 119.398 120.200 0.275 0.000 2.472 88 E HA 0.578 4.930 4.350 0.003 0.000 0.290 88 E C -1.799 175.026 176.600 0.374 0.000 1.059 88 E CA -0.957 55.621 56.400 0.296 0.000 0.861 88 E CB 1.673 31.445 29.700 0.120 0.000 1.213 88 E HN 1.461 nan 8.360 nan 0.000 0.425 89 F N 0.727 120.836 119.950 0.265 0.000 2.741 89 F HA 0.751 5.279 4.527 0.002 0.000 0.311 89 F C -1.571 174.367 175.800 0.231 0.000 1.149 89 F CA -0.417 57.708 58.000 0.209 0.000 0.930 89 F CB 1.022 40.143 39.000 0.201 0.000 1.312 89 F HN 0.407 nan 8.300 nan 0.000 0.450 90 S N 0.479 116.394 115.700 0.359 0.000 2.634 90 S HA 1.004 5.475 4.470 0.003 0.000 0.296 90 S C -0.296 174.521 174.600 0.362 0.000 1.104 90 S CA -0.566 57.744 58.200 0.183 0.000 0.920 90 S CB 1.228 64.462 63.200 0.056 0.000 1.111 90 S HN 2.628 nan 8.310 nan 0.000 0.493 91 G N -0.439 108.508 108.800 0.246 0.000 2.617 91 G HA2 0.460 4.421 3.960 0.003 0.000 0.686 91 G HA3 0.460 4.421 3.960 0.003 0.000 0.686 91 G C -0.197 174.949 174.900 0.409 0.000 1.214 91 G CA -0.533 44.729 45.100 0.271 0.000 0.796 91 G HN 1.789 nan 8.290 nan 0.000 0.654 92 A N 1.113 124.105 122.820 0.287 0.000 3.091 92 A HA 0.541 4.862 4.320 0.003 0.000 0.264 92 A C 0.616 178.342 177.584 0.237 0.000 1.673 92 A CA -0.021 52.202 52.037 0.310 0.000 1.362 92 A CB -0.300 18.816 19.000 0.194 0.000 1.137 92 A HN 0.895 nan 8.150 nan 0.000 0.617 93 N N 1.252 120.130 118.700 0.297 0.000 2.527 93 N HA 0.165 4.906 4.740 0.003 0.000 0.236 93 N C 0.748 176.322 175.510 0.107 0.000 0.999 93 N CA -0.190 52.946 53.050 0.143 0.000 0.935 93 N CB 0.797 39.335 38.487 0.086 0.000 1.132 93 N HN 0.475 nan 8.380 nan 0.000 0.511 94 K N 2.112 122.501 120.400 -0.019 0.000 2.063 94 K HA -0.130 4.192 4.320 0.003 0.000 0.208 94 K C 1.138 177.732 176.600 -0.010 0.000 1.048 94 K CA 1.310 57.509 56.287 -0.147 0.000 0.928 94 K CB 0.295 32.397 32.500 -0.663 0.000 0.713 94 K HN 0.596 nan 8.250 nan 0.000 0.442 95 E N 0.884 121.058 120.200 -0.044 0.000 2.051 95 E HA -0.200 4.151 4.350 0.003 0.000 0.192 95 E C 2.108 178.714 176.600 0.011 0.000 0.991 95 E CA 1.043 57.443 56.400 -0.001 0.000 0.799 95 E CB 0.025 29.705 29.700 -0.032 0.000 0.748 95 E HN 0.213 nan 8.360 nan 0.000 0.449 96 K N 0.869 121.237 120.400 -0.053 0.000 2.097 96 K HA -0.182 4.140 4.320 0.003 0.000 0.206 96 K C 2.279 178.854 176.600 -0.041 0.000 1.049 96 K CA 0.684 56.867 56.287 -0.174 0.000 0.933 96 K CB -0.067 32.169 32.500 -0.441 0.000 0.717 96 K HN 0.004 nan 8.250 nan 0.000 0.442 97 L N 2.003 123.337 121.223 0.186 0.000 1.970 97 L HA -0.186 4.156 4.340 0.003 0.000 0.212 97 L C 2.208 179.242 176.870 0.272 0.000 1.071 97 L CA 2.091 57.151 54.840 0.367 0.000 0.751 97 L CB -0.749 41.445 42.059 0.226 0.000 0.889 97 L HN 0.290 nan 8.230 nan 0.000 0.432 98 E N -0.900 119.455 120.200 0.257 0.000 2.110 98 E HA -0.195 4.157 4.350 0.003 0.000 0.193 98 E C 2.056 178.718 176.600 0.102 0.000 0.988 98 E CA 1.059 57.583 56.400 0.206 0.000 0.804 98 E CB -0.174 29.715 29.700 0.315 0.000 0.745 98 E HN 0.619 nan 8.360 nan 0.000 0.458 99 A N 0.090 122.951 122.820 0.069 0.000 1.933 99 A HA -0.152 4.170 4.320 0.003 0.000 0.218 99 A C 2.346 179.903 177.584 -0.045 0.000 1.175 99 A CA 1.891 53.932 52.037 0.008 0.000 0.628 99 A CB -0.815 18.171 19.000 -0.024 0.000 0.814 99 A HN 0.319 nan 8.150 nan 0.000 0.444 100 T N 0.331 114.847 114.554 -0.062 0.000 2.777 100 T HA -0.062 4.290 4.350 0.003 0.000 0.266 100 T C 1.781 176.359 174.700 -0.203 0.000 1.040 100 T CA 1.411 63.397 62.100 -0.189 0.000 1.141 100 T CB -0.388 68.318 68.868 -0.270 0.000 0.868 100 T HN 0.424 nan 8.240 nan 0.000 0.444 101 I N 1.677 122.205 120.570 -0.069 0.000 2.264 101 I HA -0.188 3.984 4.170 0.003 0.000 0.248 101 I C 2.416 178.444 176.117 -0.147 0.000 1.111 101 I CA 1.031 62.278 61.300 -0.087 0.000 1.382 101 I CB -0.365 37.541 38.000 -0.155 0.000 1.060 101 I HN 0.271 nan 8.210 nan 0.000 0.418 102 N N 0.216 118.855 118.700 -0.102 0.000 2.331 102 N HA -0.170 4.572 4.740 0.003 0.000 0.180 102 N C 1.788 177.271 175.510 -0.045 0.000 1.019 102 N CA 0.818 53.841 53.050 -0.045 0.000 0.881 102 N CB -0.025 38.475 38.487 0.023 0.000 0.972 102 N HN 0.394 nan 8.380 nan 0.000 0.435 103 E N 1.042 121.197 120.200 -0.075 0.000 2.112 103 E HA 0.016 4.367 4.350 0.003 0.000 0.190 103 E C 1.796 178.348 176.600 -0.080 0.000 0.979 103 E CA 0.416 56.770 56.400 -0.077 0.000 0.814 103 E CB 0.243 29.881 29.700 -0.104 0.000 0.762 103 E HN 0.335 nan 8.360 nan 0.000 0.460 104 L N 0.112 121.273 121.223 -0.103 0.000 2.513 104 L HA 0.116 4.458 4.340 0.003 0.000 0.222 104 L C 1.462 178.306 176.870 -0.044 0.000 1.096 104 L CA -0.208 54.583 54.840 -0.080 0.000 0.857 104 L CB 0.615 42.611 42.059 -0.106 0.000 1.026 104 L HN -0.094 nan 8.230 nan 0.000 0.469 105 V N 0.000 119.884 119.914 -0.049 0.000 2.409 105 V HA 0.000 4.122 4.120 0.003 0.000 0.244 105 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 105 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556