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 1t00_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMAGTLKHV TDDSFEQDVL KNDKPVLVDF WAAWCGPCRQ IAPSLEAIAA DATA SEQUENCE EYGDKIEIVK LNIDENPGTA AKYGVMSIPT LNVYQGGEVA KTIVGAKPKA DATA SEQUENCE AIVRDLEDFI AD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.279 174.600 -0.535 0.000 1.055 -1 S CA 0.000 57.938 58.200 -0.436 0.000 1.107 -1 S CB 0.000 63.082 63.200 -0.197 0.000 0.593 0 H N 2.988 122.034 119.070 -0.040 0.000 2.907 0 H HA 0.504 5.066 4.556 0.010 0.000 0.361 0 H C 0.386 175.688 175.328 -0.044 0.000 1.194 0 H CA -0.844 55.183 56.048 -0.037 0.000 1.152 0 H CB 1.554 31.297 29.762 -0.031 0.000 1.867 0 H HN 0.619 nan 8.280 nan 0.000 0.561 1 M N 0.132 119.795 119.600 0.106 0.000 2.510 1 M HA 0.236 4.722 4.480 0.010 0.000 0.256 1 M C 0.635 176.946 176.300 0.019 0.000 1.132 1 M CA 0.433 55.752 55.300 0.033 0.000 1.105 1 M CB 0.652 33.263 32.600 0.018 0.000 1.375 1 M HN 0.448 nan 8.290 nan 0.000 0.477 2 A N 0.009 122.846 122.820 0.027 0.000 2.356 2 A HA 0.770 5.096 4.320 0.010 0.000 0.323 2 A C -0.015 177.566 177.584 -0.005 0.000 1.119 2 A CA -0.572 51.461 52.037 -0.006 0.000 0.790 2 A CB 0.896 19.878 19.000 -0.030 0.000 1.273 2 A HN 0.307 nan 8.150 nan 0.000 0.452 3 G N -0.232 108.556 108.800 -0.020 0.000 2.462 3 G HA2 0.552 4.518 3.960 0.010 0.000 0.319 3 G HA3 0.552 4.518 3.960 0.010 0.000 0.319 3 G C 0.199 175.066 174.900 -0.054 0.000 1.171 3 G CA 0.247 45.333 45.100 -0.024 0.000 0.920 3 G HN 1.183 nan 8.290 nan 0.000 0.499 4 T N -2.060 112.458 114.554 -0.060 0.000 2.882 4 T HA 0.600 4.956 4.350 0.010 0.000 0.287 4 T C -0.511 174.132 174.700 -0.096 0.000 1.014 4 T CA -0.474 61.580 62.100 -0.078 0.000 1.049 4 T CB 1.545 70.367 68.868 -0.076 0.000 1.001 4 T HN 0.629 nan 8.240 nan 0.000 0.525 5 L N 0.636 121.792 121.223 -0.112 0.000 2.482 5 L HA 0.716 5.062 4.340 0.010 0.000 0.263 5 L C -0.980 175.782 176.870 -0.180 0.000 0.957 5 L CA -0.611 54.127 54.840 -0.170 0.000 0.836 5 L CB 2.130 44.072 42.059 -0.195 0.000 1.324 5 L HN 0.985 nan 8.230 nan 0.000 0.406 6 K N 2.560 122.818 120.400 -0.236 0.000 2.482 6 K HA 0.491 4.817 4.320 0.010 0.000 0.251 6 K C -1.493 174.940 176.600 -0.279 0.000 0.936 6 K CA -0.663 55.513 56.287 -0.185 0.000 0.791 6 K CB 1.092 33.522 32.500 -0.116 0.000 1.213 6 K HN 0.793 nan 8.250 nan 0.000 0.428 7 H N 2.146 121.207 119.070 -0.014 0.000 2.846 7 H HA 0.150 4.710 4.556 0.007 0.000 0.278 7 H C 0.099 175.442 175.328 0.026 0.000 1.117 7 H CA -0.437 55.629 56.048 0.031 0.000 1.406 7 H CB 0.671 30.477 29.762 0.073 0.000 1.445 7 H HN 0.330 nan 8.280 nan 0.000 0.469 8 V N 1.707 121.667 119.914 0.077 0.000 2.785 8 V HA 0.616 4.742 4.120 0.010 0.000 0.300 8 V C 0.565 176.736 176.094 0.129 0.000 1.062 8 V CA -0.637 61.704 62.300 0.068 0.000 1.029 8 V CB 1.636 33.454 31.823 -0.009 0.000 1.024 8 V HN 0.813 nan 8.190 nan 0.000 0.477 9 T N -0.975 113.659 114.554 0.133 0.000 2.888 9 T HA 0.437 4.793 4.350 0.010 0.000 0.288 9 T C 0.437 175.214 174.700 0.128 0.000 1.063 9 T CA -0.327 61.837 62.100 0.107 0.000 1.010 9 T CB 1.689 70.601 68.868 0.074 0.000 1.214 9 T HN 0.585 nan 8.240 nan 0.000 0.533 10 D N 0.374 120.812 120.400 0.063 0.000 2.158 10 D HA -0.125 4.521 4.640 0.010 0.000 0.197 10 D C 1.476 177.826 176.300 0.083 0.000 0.995 10 D CA 1.645 55.671 54.000 0.043 0.000 0.846 10 D CB -0.258 40.550 40.800 0.013 0.000 0.941 10 D HN 0.783 nan 8.370 nan 0.000 0.456 11 D N -0.534 119.908 120.400 0.071 0.000 2.183 11 D HA -0.080 4.566 4.640 0.010 0.000 0.203 11 D C 1.784 178.128 176.300 0.074 0.000 0.969 11 D CA 1.302 55.339 54.000 0.062 0.000 0.842 11 D CB 0.103 40.928 40.800 0.042 0.000 0.957 11 D HN 0.130 nan 8.370 nan 0.000 0.484 12 S N -1.602 114.151 115.700 0.088 0.000 2.556 12 S HA 0.047 4.523 4.470 0.010 0.000 0.216 12 S C 1.691 176.328 174.600 0.062 0.000 0.970 12 S CA -0.545 57.690 58.200 0.058 0.000 0.912 12 S CB -0.577 62.643 63.200 0.033 0.000 0.790 12 S HN 0.203 nan 8.310 nan 0.000 0.504 13 F N 2.761 122.689 119.950 -0.037 0.000 2.134 13 F HA 0.022 4.571 4.527 0.036 0.000 0.299 13 F C 2.458 178.216 175.800 -0.070 0.000 1.097 13 F CA 1.917 59.875 58.000 -0.069 0.000 1.264 13 F CB -0.220 38.758 39.000 -0.038 0.000 1.001 13 F HN 0.327 nan 8.300 nan 0.000 0.479 14 E N -0.503 119.773 120.200 0.127 0.000 2.038 14 E HA -0.255 4.101 4.350 0.010 0.000 0.195 14 E C 2.180 178.753 176.600 -0.045 0.000 1.000 14 E CA 1.398 57.826 56.400 0.047 0.000 0.803 14 E CB -0.031 29.714 29.700 0.074 0.000 0.750 14 E HN 0.350 nan 8.360 nan 0.000 0.448 15 Q N 0.502 120.278 119.800 -0.040 0.000 2.079 15 Q HA -0.124 4.222 4.340 0.010 0.000 0.200 15 Q C 1.805 177.741 176.000 -0.107 0.000 0.974 15 Q CA 1.182 56.952 55.803 -0.055 0.000 0.840 15 Q CB -0.196 28.523 28.738 -0.032 0.000 0.898 15 Q HN 0.367 nan 8.270 nan 0.000 0.430 16 D N -0.555 119.752 120.400 -0.155 0.000 2.149 16 D HA -0.053 4.593 4.640 0.010 0.000 0.201 16 D C 1.887 178.003 176.300 -0.306 0.000 0.972 16 D CA 0.818 54.695 54.000 -0.205 0.000 0.835 16 D CB 0.476 41.149 40.800 -0.210 0.000 0.966 16 D HN 0.057 nan 8.370 nan 0.000 0.476 17 V N 0.232 119.861 119.914 -0.474 0.000 2.854 17 V HA 0.049 4.175 4.120 0.010 0.000 0.236 17 V C 2.366 178.217 176.094 -0.405 0.000 1.157 17 V CA 0.182 62.102 62.300 -0.634 0.000 1.187 17 V CB 0.040 31.011 31.823 -1.420 0.000 0.949 17 V HN 0.047 nan 8.190 nan 0.000 0.488 18 L N -0.006 121.023 121.223 -0.322 0.000 2.291 18 L HA -0.008 4.338 4.340 0.010 0.000 0.214 18 L C 1.821 178.665 176.870 -0.043 0.000 1.120 18 L CA 1.358 56.135 54.840 -0.105 0.000 0.799 18 L CB -0.399 41.672 42.059 0.020 0.000 0.925 18 L HN 0.307 nan 8.230 nan 0.000 0.446 19 K N -0.393 119.966 120.400 -0.068 0.000 2.397 19 K HA 0.090 4.416 4.320 0.010 0.000 0.202 19 K C 0.141 176.715 176.600 -0.043 0.000 1.022 19 K CA -0.312 55.953 56.287 -0.036 0.000 1.141 19 K CB 0.123 32.606 32.500 -0.028 0.000 0.857 19 K HN 0.101 nan 8.250 nan 0.000 0.514 20 N N 1.442 120.102 118.700 -0.068 0.000 2.508 20 N HA -0.042 4.704 4.740 0.010 0.000 0.264 20 N C 0.395 175.889 175.510 -0.026 0.000 1.216 20 N CA 0.267 53.281 53.050 -0.060 0.000 0.943 20 N CB 0.911 39.342 38.487 -0.092 0.000 1.113 20 N HN -0.060 nan 8.380 nan 0.000 0.447 21 D N 1.248 121.637 120.400 -0.018 0.000 2.084 21 D HA -0.059 4.587 4.640 0.010 0.000 0.196 21 D C 0.051 176.356 176.300 0.008 0.000 0.985 21 D CA 1.376 55.376 54.000 -0.000 0.000 0.826 21 D CB 0.054 40.855 40.800 0.001 0.000 0.978 21 D HN 0.492 nan 8.370 nan 0.000 0.456 22 K N 1.173 121.573 120.400 -0.001 0.000 2.219 22 K HA 0.182 4.508 4.320 0.010 0.000 0.258 22 K C -2.408 174.191 176.600 -0.003 0.000 1.008 22 K CA -1.449 54.843 56.287 0.008 0.000 0.928 22 K CB 0.083 32.583 32.500 -0.001 0.000 0.983 22 K HN -0.030 nan 8.250 nan 0.000 0.484 23 P HA -0.031 nan 4.420 nan 0.000 0.266 23 P C -0.872 176.367 177.300 -0.101 0.000 1.195 23 P CA 0.009 63.072 63.100 -0.061 0.000 0.768 23 P CB 0.457 32.096 31.700 -0.102 0.000 0.838 24 V N 4.776 124.626 119.914 -0.106 0.000 2.444 24 V HA 0.275 4.401 4.120 0.010 0.000 0.294 24 V C 0.170 176.219 176.094 -0.075 0.000 1.022 24 V CA -0.732 61.506 62.300 -0.102 0.000 0.850 24 V CB 1.681 33.419 31.823 -0.143 0.000 0.992 24 V HN 0.450 nan 8.190 nan 0.000 0.426 25 L N 6.375 127.538 121.223 -0.099 0.000 2.283 25 L HA 0.543 4.888 4.340 0.010 0.000 0.287 25 L C -0.672 176.185 176.870 -0.022 0.000 1.073 25 L CA -0.214 54.587 54.840 -0.065 0.000 0.822 25 L CB 1.081 43.085 42.059 -0.092 0.000 1.186 25 L HN 0.476 nan 8.230 nan 0.000 0.436 26 V N 4.221 124.185 119.914 0.083 0.000 2.350 26 V HA 0.189 4.315 4.120 0.010 0.000 0.276 26 V C -0.237 175.928 176.094 0.119 0.000 1.028 26 V CA -0.593 61.739 62.300 0.053 0.000 0.860 26 V CB 1.420 33.320 31.823 0.129 0.000 0.990 26 V HN 0.665 nan 8.190 nan 0.000 0.453 27 D N 4.557 124.975 120.400 0.031 0.000 2.380 27 D HA 0.285 4.931 4.640 0.010 0.000 0.230 27 D C -0.652 175.765 176.300 0.195 0.000 1.154 27 D CA -0.289 53.779 54.000 0.114 0.000 0.859 27 D CB 0.390 41.184 40.800 -0.011 0.000 1.045 27 D HN 0.266 nan 8.370 nan 0.000 0.495 28 F N 5.439 125.505 119.950 0.193 0.000 2.413 28 F HA 0.337 4.856 4.527 -0.014 0.000 0.359 28 F C 0.272 176.197 175.800 0.209 0.000 1.122 28 F CA -0.427 57.692 58.000 0.198 0.000 1.160 28 F CB 0.347 39.418 39.000 0.119 0.000 1.146 28 F HN 0.318 nan 8.300 nan 0.000 0.514 29 W N 2.630 123.968 121.300 0.064 0.000 3.039 29 W HA 0.905 5.586 4.660 0.035 0.000 0.354 29 W C -1.879 174.538 176.519 -0.170 0.000 1.206 29 W CA -1.905 55.402 57.345 -0.064 0.000 1.134 29 W CB 1.287 30.706 29.460 -0.067 0.000 1.493 29 W HN 0.608 nan 8.180 nan 0.000 0.591 30 A N -0.372 122.117 122.820 -0.553 0.000 2.606 30 A HA 0.685 5.011 4.320 0.010 0.000 0.293 30 A C 0.046 177.173 177.584 -0.762 0.000 1.082 30 A CA -0.090 51.291 52.037 -1.093 0.000 0.685 30 A CB 1.037 19.212 19.000 -1.375 0.000 1.284 30 A HN 1.394 nan 8.150 nan 0.000 0.408 31 A N 0.202 122.612 122.820 -0.684 0.000 2.067 31 A HA 0.122 4.448 4.320 0.010 0.000 0.217 31 A C 1.381 178.945 177.584 -0.033 0.000 1.156 31 A CA 1.344 53.325 52.037 -0.092 0.000 0.683 31 A CB -0.558 18.445 19.000 0.005 0.000 0.808 31 A HN 1.308 nan 8.150 nan 0.000 0.455 32 W N -2.082 119.239 121.300 0.035 0.000 3.180 32 W HA 0.274 4.924 4.660 -0.017 0.000 0.254 32 W C 0.314 176.867 176.519 0.056 0.000 1.318 32 W CA -0.414 56.953 57.345 0.038 0.000 1.608 32 W CB -1.287 28.177 29.460 0.007 0.000 1.124 32 W HN 0.286 nan 8.180 nan 0.000 0.694 33 C N 3.628 122.817 119.300 -0.186 0.000 2.225 33 C HA 0.580 5.046 4.460 0.010 0.000 0.328 33 C C 2.124 177.132 174.990 0.031 0.000 1.187 33 C CA 0.442 59.405 59.018 -0.092 0.000 1.665 33 C CB -0.121 27.380 27.740 -0.398 0.000 2.253 33 C HN 0.476 nan 8.230 nan 0.000 0.497 34 G N 6.476 115.333 108.800 0.096 0.000 2.418 34 G HA2 -0.100 3.866 3.960 0.010 0.000 0.217 34 G HA3 -0.100 3.866 3.960 0.010 0.000 0.217 34 G C -0.697 174.237 174.900 0.056 0.000 1.158 34 G CA 0.959 46.107 45.100 0.079 0.000 0.771 34 G HN 0.630 nan 8.290 nan 0.000 0.545 35 P HA -0.014 nan 4.420 nan 0.000 0.218 35 P C 1.856 179.178 177.300 0.037 0.000 1.149 35 P CA 0.809 63.935 63.100 0.043 0.000 0.817 35 P CB -0.080 31.649 31.700 0.048 0.000 0.785 36 C N -0.802 118.521 119.300 0.039 0.000 2.429 36 C HA -0.105 4.361 4.460 0.010 0.000 0.277 36 C C 2.640 177.646 174.990 0.028 0.000 1.262 36 C CA 0.769 59.821 59.018 0.057 0.000 1.733 36 C CB -1.505 26.312 27.740 0.128 0.000 2.010 36 C HN 0.268 nan 8.230 nan 0.000 0.483 37 R N 0.446 120.968 120.500 0.038 0.000 2.091 37 R HA -0.176 4.170 4.340 0.010 0.000 0.238 37 R C 2.336 178.635 176.300 -0.001 0.000 1.136 37 R CA 1.384 57.493 56.100 0.016 0.000 0.959 37 R CB -0.434 29.890 30.300 0.040 0.000 0.856 37 R HN 0.686 nan 8.270 nan 0.000 0.437 38 Q N 0.536 120.343 119.800 0.012 0.000 2.096 38 Q HA -0.174 4.172 4.340 0.010 0.000 0.204 38 Q C 2.231 178.229 176.000 -0.003 0.000 0.982 38 Q CA 1.752 57.560 55.803 0.009 0.000 0.850 38 Q CB -0.239 28.510 28.738 0.019 0.000 0.901 38 Q HN 0.533 nan 8.270 nan 0.000 0.422 39 I N -3.236 117.329 120.570 -0.008 0.000 3.428 39 I HA 0.134 4.310 4.170 0.010 0.000 0.286 39 I C 2.019 178.111 176.117 -0.041 0.000 1.287 39 I CA 0.618 61.909 61.300 -0.015 0.000 1.396 39 I CB -0.143 37.853 38.000 -0.006 0.000 1.062 39 I HN -0.083 nan 8.210 nan 0.000 0.471 40 A N 2.421 125.202 122.820 -0.064 0.000 1.902 40 A HA 0.011 4.337 4.320 0.010 0.000 0.217 40 A C 0.286 177.823 177.584 -0.078 0.000 1.181 40 A CA 1.512 53.485 52.037 -0.107 0.000 0.623 40 A CB -1.883 17.028 19.000 -0.147 0.000 0.818 40 A HN 0.414 nan 8.150 nan 0.000 0.443 41 P HA -0.060 nan 4.420 nan 0.000 0.218 41 P C 1.620 178.905 177.300 -0.025 0.000 1.149 41 P CA 1.597 64.675 63.100 -0.036 0.000 0.817 41 P CB -0.074 31.612 31.700 -0.023 0.000 0.785 42 S N -0.385 115.304 115.700 -0.018 0.000 2.368 42 S HA -0.090 4.386 4.470 0.010 0.000 0.225 42 S C 1.840 176.439 174.600 -0.002 0.000 1.030 42 S CA 1.110 59.309 58.200 -0.002 0.000 0.999 42 S CB -1.140 62.062 63.200 0.003 0.000 0.844 42 S HN 0.125 nan 8.310 nan 0.000 0.459 43 L N 1.269 122.476 121.223 -0.026 0.000 2.046 43 L HA -0.126 4.220 4.340 0.010 0.000 0.208 43 L C 2.691 179.540 176.870 -0.035 0.000 1.077 43 L CA 1.421 56.241 54.840 -0.034 0.000 0.747 43 L CB -0.575 41.441 42.059 -0.072 0.000 0.896 43 L HN 0.389 nan 8.230 nan 0.000 0.432 44 E N 0.664 120.835 120.200 -0.049 0.000 2.058 44 E HA -0.270 4.086 4.350 0.010 0.000 0.194 44 E C 2.210 178.798 176.600 -0.020 0.000 0.997 44 E CA 1.434 57.807 56.400 -0.045 0.000 0.801 44 E CB -0.009 29.660 29.700 -0.051 0.000 0.746 44 E HN 0.453 nan 8.360 nan 0.000 0.450 45 A N 0.859 123.674 122.820 -0.007 0.000 1.898 45 A HA -0.116 4.210 4.320 0.010 0.000 0.216 45 A C 2.183 179.785 177.584 0.030 0.000 1.181 45 A CA 1.256 53.294 52.037 0.002 0.000 0.620 45 A CB -0.577 18.427 19.000 0.008 0.000 0.819 45 A HN 0.344 nan 8.150 nan 0.000 0.442 46 I N -0.081 120.533 120.570 0.074 0.000 2.208 46 I HA -0.302 3.874 4.170 0.010 0.000 0.245 46 I C 2.926 179.140 176.117 0.162 0.000 1.097 46 I CA 1.176 62.586 61.300 0.184 0.000 1.363 46 I CB -0.304 37.784 38.000 0.146 0.000 1.051 46 I HN 0.353 nan 8.210 nan 0.000 0.413 47 A N 0.522 123.381 122.820 0.065 0.000 1.969 47 A HA -0.082 4.244 4.320 0.010 0.000 0.218 47 A C 2.501 180.104 177.584 0.031 0.000 1.169 47 A CA 1.681 53.743 52.037 0.041 0.000 0.635 47 A CB -0.655 18.337 19.000 -0.013 0.000 0.810 47 A HN 0.438 nan 8.150 nan 0.000 0.445 48 A N -0.174 122.650 122.820 0.007 0.000 1.872 48 A HA -0.098 4.228 4.320 0.010 0.000 0.214 48 A C 1.917 179.469 177.584 -0.053 0.000 1.187 48 A CA 1.529 53.561 52.037 -0.009 0.000 0.614 48 A CB -0.449 18.540 19.000 -0.020 0.000 0.826 48 A HN 0.575 nan 8.150 nan 0.000 0.442 49 E N -1.744 118.380 120.200 -0.126 0.000 2.106 49 E HA -0.137 4.218 4.350 0.010 0.000 0.192 49 E C 0.241 176.552 176.600 -0.482 0.000 0.984 49 E CA 1.204 57.386 56.400 -0.364 0.000 0.806 49 E CB -0.110 29.249 29.700 -0.569 0.000 0.750 49 E HN 0.793 nan 8.360 nan 0.000 0.458 50 Y N -1.176 119.128 120.300 0.006 0.000 2.716 50 Y HA 0.323 4.879 4.550 0.010 0.000 0.260 50 Y C 1.537 177.444 175.900 0.013 0.000 1.141 50 Y CA -0.339 57.768 58.100 0.011 0.000 1.168 50 Y CB 0.757 39.227 38.460 0.017 0.000 1.189 50 Y HN -0.001 nan 8.280 nan 0.000 0.549 51 G N 0.312 109.170 108.800 0.097 0.000 2.509 51 G HA2 -0.222 3.744 3.960 0.010 0.000 0.218 51 G HA3 -0.222 3.744 3.960 0.010 0.000 0.218 51 G C 1.406 176.353 174.900 0.079 0.000 1.124 51 G CA 1.085 46.234 45.100 0.083 0.000 0.776 51 G HN 0.498 nan 8.290 nan 0.000 0.547 52 D N 0.581 121.024 120.400 0.072 0.000 2.264 52 D HA -0.070 4.576 4.640 0.010 0.000 0.208 52 D C 1.738 178.078 176.300 0.068 0.000 0.966 52 D CA 0.750 54.785 54.000 0.058 0.000 0.864 52 D CB -0.000 40.820 40.800 0.033 0.000 0.933 52 D HN 0.172 nan 8.370 nan 0.000 0.499 53 K N -0.179 120.279 120.400 0.097 0.000 2.350 53 K HA 0.350 4.676 4.320 0.010 0.000 0.196 53 K C 0.831 177.478 176.600 0.077 0.000 1.084 53 K CA -0.183 56.163 56.287 0.098 0.000 0.967 53 K CB 1.655 34.236 32.500 0.134 0.000 0.950 53 K HN 0.242 nan 8.250 nan 0.000 0.512 54 I N 0.643 121.253 120.570 0.067 0.000 2.802 54 I HA 0.171 4.347 4.170 0.010 0.000 0.298 54 I C -1.587 174.531 176.117 0.002 0.000 1.176 54 I CA -0.755 60.557 61.300 0.019 0.000 1.025 54 I CB 2.806 40.809 38.000 0.005 0.000 1.243 54 I HN -0.072 nan 8.210 nan 0.000 0.424 55 E N 5.727 125.904 120.200 -0.038 0.000 2.195 55 E HA 0.494 4.850 4.350 0.010 0.000 0.271 55 E C -1.608 174.945 176.600 -0.079 0.000 0.923 55 E CA -0.779 55.589 56.400 -0.055 0.000 0.790 55 E CB 1.744 31.401 29.700 -0.072 0.000 1.155 55 E HN 0.391 nan 8.360 nan 0.000 0.402 56 I N 4.418 124.938 120.570 -0.084 0.000 2.377 56 I HA 0.263 4.439 4.170 0.010 0.000 0.293 56 I C -0.278 175.752 176.117 -0.145 0.000 0.987 56 I CA -0.593 60.645 61.300 -0.104 0.000 1.185 56 I CB 1.445 39.389 38.000 -0.093 0.000 1.341 56 I HN 0.362 nan 8.210 nan 0.000 0.455 57 V N 3.048 122.865 119.914 -0.162 0.000 3.130 57 V HA 0.719 4.845 4.120 0.010 0.000 0.310 57 V C -0.789 175.190 176.094 -0.193 0.000 1.158 57 V CA -0.993 61.186 62.300 -0.202 0.000 1.029 57 V CB 2.265 33.966 31.823 -0.203 0.000 1.057 57 V HN 0.618 nan 8.190 nan 0.000 0.436 58 K N 2.406 122.678 120.400 -0.214 0.000 2.270 58 K HA 0.663 4.988 4.320 0.010 0.000 0.255 58 K C -1.611 175.051 176.600 0.104 0.000 0.936 58 K CA -0.769 55.468 56.287 -0.083 0.000 0.809 58 K CB 2.198 34.563 32.500 -0.225 0.000 1.131 58 K HN 0.624 nan 8.250 nan 0.000 0.427 59 L N 3.959 125.255 121.223 0.122 0.000 2.345 59 L HA 0.298 4.644 4.340 0.010 0.000 0.274 59 L C -0.921 175.986 176.870 0.061 0.000 0.999 59 L CA -0.319 54.519 54.840 -0.004 0.000 0.849 59 L CB 0.952 42.728 42.059 -0.471 0.000 1.220 59 L HN 0.724 nan 8.230 nan 0.000 0.422 60 N N 4.873 123.584 118.700 0.019 0.000 2.442 60 N HA 0.044 4.790 4.740 0.010 0.000 0.265 60 N C 1.345 176.709 175.510 -0.244 0.000 1.138 60 N CA -0.138 52.648 53.050 -0.441 0.000 0.956 60 N CB 1.062 39.282 38.487 -0.445 0.000 1.067 60 N HN 0.803 nan 8.380 nan 0.000 0.474 61 I N 0.797 121.229 120.570 -0.231 0.000 2.761 61 I HA -0.044 4.131 4.170 0.010 0.000 0.261 61 I C 0.805 176.908 176.117 -0.024 0.000 1.198 61 I CA 0.793 62.072 61.300 -0.034 0.000 1.482 61 I CB 0.034 38.070 38.000 0.061 0.000 1.100 61 I HN 0.227 nan 8.210 nan 0.000 0.445 62 D N 1.842 122.197 120.400 -0.075 0.000 2.144 62 D HA -0.153 4.493 4.640 0.010 0.000 0.200 62 D C 2.024 178.309 176.300 -0.024 0.000 0.978 62 D CA 1.486 55.487 54.000 0.001 0.000 0.833 62 D CB -0.049 40.766 40.800 0.026 0.000 0.961 62 D HN 0.607 nan 8.370 nan 0.000 0.470 63 E N -0.240 119.921 120.200 -0.066 0.000 2.250 63 E HA 0.035 4.391 4.350 0.010 0.000 0.192 63 E C -0.001 176.590 176.600 -0.015 0.000 0.986 63 E CA 0.254 56.631 56.400 -0.038 0.000 0.849 63 E CB 0.167 29.838 29.700 -0.049 0.000 0.797 63 E HN 0.174 nan 8.360 nan 0.000 0.482 64 N N 1.003 119.694 118.700 -0.015 0.000 2.844 64 N HA 0.080 4.826 4.740 0.010 0.000 0.268 64 N C -2.224 173.295 175.510 0.015 0.000 1.574 64 N CA -0.911 52.139 53.050 0.000 0.000 0.838 64 N CB 1.533 40.019 38.487 -0.002 0.000 1.177 64 N HN -0.005 nan 8.380 nan 0.000 0.495 65 P HA -0.003 nan 4.420 nan 0.000 0.224 65 P C 1.422 178.729 177.300 0.012 0.000 1.157 65 P CA 0.700 63.813 63.100 0.022 0.000 0.799 65 P CB 0.396 32.104 31.700 0.013 0.000 0.809 66 G N 0.154 108.951 108.800 -0.006 0.000 2.422 66 G HA2 -0.191 3.775 3.960 0.010 0.000 0.218 66 G HA3 -0.191 3.775 3.960 0.010 0.000 0.218 66 G C 1.454 176.326 174.900 -0.047 0.000 1.146 66 G CA 1.293 46.377 45.100 -0.028 0.000 0.769 66 G HN 0.193 nan 8.290 nan 0.000 0.547 67 T N 1.509 116.040 114.554 -0.038 0.000 2.732 67 T HA 0.145 4.500 4.350 0.010 0.000 0.261 67 T C 2.871 177.701 174.700 0.216 0.000 1.040 67 T CA 1.303 63.390 62.100 -0.021 0.000 1.145 67 T CB -0.428 68.299 68.868 -0.234 0.000 0.866 67 T HN 0.340 nan 8.240 nan 0.000 0.427 68 A N 1.807 124.774 122.820 0.245 0.000 1.859 68 A HA 0.017 4.343 4.320 0.010 0.000 0.217 68 A C 2.638 180.265 177.584 0.071 0.000 1.198 68 A CA 2.189 54.370 52.037 0.239 0.000 0.629 68 A CB -1.285 17.834 19.000 0.198 0.000 0.830 68 A HN 0.516 nan 8.150 nan 0.000 0.446 69 A N -0.508 122.329 122.820 0.030 0.000 1.930 69 A HA -0.133 4.193 4.320 0.010 0.000 0.217 69 A C 2.095 179.636 177.584 -0.072 0.000 1.175 69 A CA 2.027 54.053 52.037 -0.018 0.000 0.627 69 A CB -0.474 18.516 19.000 -0.017 0.000 0.815 69 A HN 0.615 nan 8.150 nan 0.000 0.443 70 K N -1.434 118.894 120.400 -0.121 0.000 2.074 70 K HA -0.197 4.129 4.320 0.010 0.000 0.209 70 K C 0.869 177.207 176.600 -0.436 0.000 1.048 70 K CA 1.910 58.015 56.287 -0.304 0.000 0.926 70 K CB -0.320 31.915 32.500 -0.441 0.000 0.713 70 K HN 0.538 nan 8.250 nan 0.000 0.444 71 Y N -0.152 120.123 120.300 -0.042 0.000 2.493 71 Y HA 0.264 4.817 4.550 0.004 0.000 0.275 71 Y C 0.986 176.806 175.900 -0.134 0.000 1.183 71 Y CA 0.153 58.210 58.100 -0.072 0.000 1.258 71 Y CB 0.744 39.161 38.460 -0.071 0.000 1.108 71 Y HN 0.317 nan 8.280 nan 0.000 0.521 72 G N 0.610 109.385 108.800 -0.042 0.000 2.249 72 G HA2 -0.274 3.691 3.960 0.010 0.000 0.273 72 G HA3 -0.274 3.691 3.960 0.010 0.000 0.273 72 G C -0.207 174.651 174.900 -0.070 0.000 1.036 72 G CA 0.276 45.348 45.100 -0.048 0.000 0.824 72 G HN 0.151 nan 8.290 nan 0.000 0.504 73 V N 0.832 120.678 119.914 -0.113 0.000 2.387 73 V HA 0.450 4.576 4.120 0.010 0.000 0.260 73 V C 1.158 177.222 176.094 -0.049 0.000 1.054 73 V CA 0.758 62.962 62.300 -0.159 0.000 0.967 73 V CB 1.050 32.648 31.823 -0.376 0.000 1.036 73 V HN 0.470 nan 8.190 nan 0.000 0.481 74 M N 2.709 122.294 119.600 -0.025 0.000 2.340 74 M HA 0.279 4.765 4.480 0.010 0.000 0.345 74 M C 0.088 176.411 176.300 0.038 0.000 1.008 74 M CA 0.227 55.538 55.300 0.018 0.000 0.987 74 M CB 0.946 33.552 32.600 0.011 0.000 1.598 74 M HN 0.510 nan 8.290 nan 0.000 0.569 75 S N 1.782 117.499 115.700 0.028 0.000 2.547 75 S HA 0.772 5.248 4.470 0.010 0.000 0.281 75 S C -0.635 173.993 174.600 0.046 0.000 1.118 75 S CA -0.812 57.417 58.200 0.047 0.000 0.947 75 S CB 2.287 65.506 63.200 0.032 0.000 1.053 75 S HN 0.369 nan 8.310 nan 0.000 0.482 76 I N 0.002 120.610 120.570 0.062 0.000 2.785 76 I HA 0.735 4.911 4.170 0.010 0.000 0.302 76 I C -2.816 173.331 176.117 0.050 0.000 1.069 76 I CA -2.924 58.411 61.300 0.059 0.000 1.045 76 I CB 2.012 40.028 38.000 0.027 0.000 1.236 76 I HN 0.312 nan 8.210 nan 0.000 0.429 77 P HA 0.207 nan 4.420 nan 0.000 0.275 77 P C -0.673 176.686 177.300 0.100 0.000 1.228 77 P CA 0.039 63.202 63.100 0.106 0.000 0.786 77 P CB 1.045 32.804 31.700 0.097 0.000 0.927 78 T N 3.154 117.796 114.554 0.146 0.000 2.809 78 T HA 0.446 4.801 4.350 0.010 0.000 0.284 78 T C -0.151 174.673 174.700 0.207 0.000 0.992 78 T CA -0.457 61.705 62.100 0.104 0.000 0.957 78 T CB 0.328 69.184 68.868 -0.019 0.000 0.942 78 T HN 0.183 nan 8.240 nan 0.000 0.439 79 L N 4.345 125.645 121.223 0.129 0.000 2.264 79 L HA 0.513 4.859 4.340 0.010 0.000 0.287 79 L C 0.013 176.934 176.870 0.086 0.000 1.039 79 L CA -0.961 53.959 54.840 0.135 0.000 0.829 79 L CB 0.452 42.546 42.059 0.059 0.000 1.211 79 L HN 0.418 nan 8.230 nan 0.000 0.427 80 N N 2.435 121.232 118.700 0.162 0.000 2.421 80 N HA 0.395 5.141 4.740 0.010 0.000 0.285 80 N C -0.633 174.831 175.510 -0.076 0.000 1.027 80 N CA -0.357 52.681 53.050 -0.020 0.000 0.918 80 N CB 2.600 41.059 38.487 -0.047 0.000 1.152 80 N HN 0.174 nan 8.380 nan 0.000 0.485 81 V N 3.492 123.255 119.914 -0.252 0.000 2.370 81 V HA 0.315 4.441 4.120 0.010 0.000 0.279 81 V C -0.599 175.275 176.094 -0.367 0.000 1.029 81 V CA -0.604 61.499 62.300 -0.329 0.000 0.870 81 V CB -0.035 31.374 31.823 -0.691 0.000 0.984 81 V HN 0.484 nan 8.190 nan 0.000 0.451 82 Y N 3.434 123.620 120.300 -0.190 0.000 2.330 82 Y HA 0.587 5.141 4.550 0.006 0.000 0.336 82 Y C 0.374 176.218 175.900 -0.093 0.000 1.036 82 Y CA -0.206 57.830 58.100 -0.107 0.000 1.125 82 Y CB 1.490 39.884 38.460 -0.110 0.000 1.194 82 Y HN 0.538 nan 8.280 nan 0.000 0.469 83 Q N 0.941 120.797 119.800 0.094 0.000 2.323 83 Q HA 0.449 4.795 4.340 0.010 0.000 0.271 83 Q C 0.218 176.282 176.000 0.106 0.000 1.048 83 Q CA -0.150 55.714 55.803 0.102 0.000 0.792 83 Q CB 1.912 30.740 28.738 0.149 0.000 1.280 83 Q HN 0.998 nan 8.270 nan 0.000 0.441 84 G N 1.916 110.769 108.800 0.087 0.000 2.198 84 G HA2 -0.257 3.709 3.960 0.010 0.000 0.260 84 G HA3 -0.257 3.709 3.960 0.010 0.000 0.260 84 G C 0.691 175.651 174.900 0.100 0.000 1.025 84 G CA 0.579 45.727 45.100 0.079 0.000 0.769 84 G HN 1.540 nan 8.290 nan 0.000 0.507 85 G N -1.778 107.099 108.800 0.130 0.000 2.157 85 G HA2 -0.151 3.815 3.960 0.010 0.000 0.248 85 G HA3 -0.151 3.815 3.960 0.010 0.000 0.248 85 G C -0.040 175.026 174.900 0.276 0.000 0.979 85 G CA 1.039 46.243 45.100 0.175 0.000 0.650 85 G HN 1.196 nan 8.290 nan 0.000 0.529 86 E N -0.952 119.398 120.200 0.250 0.000 2.393 86 E HA 0.518 4.874 4.350 0.010 0.000 0.273 86 E C -0.250 176.369 176.600 0.030 0.000 0.918 86 E CA -1.123 55.408 56.400 0.219 0.000 0.773 86 E CB 2.514 32.300 29.700 0.145 0.000 1.275 86 E HN 0.101 nan 8.360 nan 0.000 0.451 87 V N 1.770 121.605 119.914 -0.132 0.000 2.485 87 V HA 0.057 4.183 4.120 0.010 0.000 0.287 87 V C 0.799 176.812 176.094 -0.134 0.000 1.022 87 V CA 0.788 62.858 62.300 -0.383 0.000 1.067 87 V CB 0.655 32.248 31.823 -0.384 0.000 0.967 87 V HN 0.913 nan 8.190 nan 0.000 0.479 88 A N 4.550 127.308 122.820 -0.103 0.000 2.140 88 A HA 0.379 4.705 4.320 0.010 0.000 0.209 88 A C 0.880 178.537 177.584 0.122 0.000 1.181 88 A CA 0.404 52.484 52.037 0.071 0.000 0.824 88 A CB 0.242 19.382 19.000 0.232 0.000 0.879 88 A HN 0.662 nan 8.150 nan 0.000 0.480 89 K N -1.252 119.171 120.400 0.038 0.000 2.557 89 K HA 0.509 4.835 4.320 0.010 0.000 0.261 89 K C -1.433 175.146 176.600 -0.036 0.000 0.932 89 K CA 0.079 56.409 56.287 0.072 0.000 0.829 89 K CB 1.726 34.383 32.500 0.261 0.000 1.358 89 K HN -0.021 nan 8.250 nan 0.000 0.430 90 T N 4.389 118.932 114.554 -0.018 0.000 2.881 90 T HA 0.627 4.983 4.350 0.010 0.000 0.290 90 T C -1.141 173.555 174.700 -0.007 0.000 1.000 90 T CA -0.655 61.423 62.100 -0.036 0.000 0.978 90 T CB 0.353 69.187 68.868 -0.056 0.000 0.997 90 T HN 0.477 nan 8.240 nan 0.000 0.443 91 I N 5.089 125.659 120.570 0.000 0.000 2.382 91 I HA 0.436 4.611 4.170 0.010 0.000 0.285 91 I C -0.531 175.595 176.117 0.014 0.000 1.007 91 I CA -1.040 60.267 61.300 0.012 0.000 1.142 91 I CB 1.876 39.887 38.000 0.018 0.000 1.289 91 I HN 0.279 nan 8.210 nan 0.000 0.453 92 V N 5.834 125.754 119.914 0.010 0.000 2.311 92 V HA 0.827 4.952 4.120 0.010 0.000 0.275 92 V C 0.513 176.619 176.094 0.020 0.000 1.022 92 V CA -0.337 61.970 62.300 0.010 0.000 0.830 92 V CB 0.624 32.446 31.823 -0.001 0.000 1.012 92 V HN 1.068 nan 8.190 nan 0.000 0.452 93 G N 4.101 112.919 108.800 0.030 0.000 2.617 93 G HA2 0.349 4.315 3.960 0.010 0.000 0.686 93 G HA3 0.349 4.315 3.960 0.010 0.000 0.686 93 G C -0.257 174.663 174.900 0.033 0.000 1.214 93 G CA -0.459 44.661 45.100 0.033 0.000 0.796 93 G HN 1.393 nan 8.290 nan 0.000 0.654 94 A N 1.357 124.198 122.820 0.034 0.000 2.477 94 A HA 0.655 4.981 4.320 0.010 0.000 0.246 94 A C 0.669 178.267 177.584 0.024 0.000 1.078 94 A CA 0.759 52.814 52.037 0.030 0.000 0.770 94 A CB 0.356 19.374 19.000 0.031 0.000 1.011 94 A HN 0.845 nan 8.150 nan 0.000 0.494 95 K N 2.123 122.536 120.400 0.021 0.000 2.477 95 K HA 0.515 4.841 4.320 0.010 0.000 0.255 95 K C -2.938 173.672 176.600 0.016 0.000 0.952 95 K CA -1.844 54.454 56.287 0.018 0.000 0.826 95 K CB 1.689 34.199 32.500 0.017 0.000 1.331 95 K HN 0.402 nan 8.250 nan 0.000 0.437 96 P HA -0.030 nan 4.420 nan 0.000 0.269 96 P C 0.398 177.708 177.300 0.017 0.000 1.217 96 P CA -0.158 62.951 63.100 0.015 0.000 0.783 96 P CB 0.661 32.370 31.700 0.015 0.000 0.898 97 K N 1.751 122.163 120.400 0.019 0.000 2.059 97 K HA -0.261 4.065 4.320 0.010 0.000 0.212 97 K C 1.715 178.333 176.600 0.030 0.000 1.050 97 K CA 2.082 58.385 56.287 0.026 0.000 0.927 97 K CB -0.692 31.826 32.500 0.031 0.000 0.714 97 K HN 0.478 nan 8.250 nan 0.000 0.447 98 A N 0.601 123.438 122.820 0.029 0.000 2.019 98 A HA -0.061 4.265 4.320 0.010 0.000 0.219 98 A C 2.219 179.813 177.584 0.018 0.000 1.164 98 A CA 1.757 53.811 52.037 0.028 0.000 0.644 98 A CB -0.546 18.470 19.000 0.026 0.000 0.805 98 A HN 0.522 nan 8.150 nan 0.000 0.449 99 A N -0.122 122.707 122.820 0.015 0.000 1.929 99 A HA 0.043 4.369 4.320 0.010 0.000 0.216 99 A C 2.054 179.643 177.584 0.009 0.000 1.176 99 A CA 1.237 53.281 52.037 0.011 0.000 0.628 99 A CB -0.483 18.524 19.000 0.012 0.000 0.816 99 A HN 0.473 nan 8.150 nan 0.000 0.444 100 I N -0.461 120.115 120.570 0.010 0.000 2.226 100 I HA -0.199 3.977 4.170 0.010 0.000 0.245 100 I C 2.301 178.414 176.117 -0.007 0.000 1.100 100 I CA 1.005 62.309 61.300 0.006 0.000 1.374 100 I CB -0.289 37.716 38.000 0.008 0.000 1.057 100 I HN 0.134 nan 8.210 nan 0.000 0.413 101 V N 0.822 120.729 119.914 -0.012 0.000 2.343 101 V HA -0.261 3.864 4.120 0.010 0.000 0.247 101 V C 2.576 178.636 176.094 -0.056 0.000 1.051 101 V CA 1.796 64.062 62.300 -0.057 0.000 1.036 101 V CB -0.735 31.080 31.823 -0.013 0.000 0.654 101 V HN 0.363 nan 8.190 nan 0.000 0.451 102 R N -0.131 120.356 120.500 -0.022 0.000 2.073 102 R HA -0.164 4.182 4.340 0.010 0.000 0.234 102 R C 2.084 178.376 176.300 -0.012 0.000 1.134 102 R CA 1.743 57.832 56.100 -0.019 0.000 0.952 102 R CB -0.479 29.817 30.300 -0.007 0.000 0.850 102 R HN 0.484 nan 8.270 nan 0.000 0.433 103 D N 0.640 121.042 120.400 0.003 0.000 2.221 103 D HA -0.117 4.529 4.640 0.010 0.000 0.204 103 D C 1.452 177.794 176.300 0.070 0.000 0.982 103 D CA 1.063 55.079 54.000 0.027 0.000 0.857 103 D CB 0.067 40.885 40.800 0.030 0.000 0.934 103 D HN 0.230 nan 8.370 nan 0.000 0.475 104 L N 0.393 121.649 121.223 0.055 0.000 2.611 104 L HA 0.123 4.469 4.340 0.010 0.000 0.229 104 L C 2.011 178.930 176.870 0.082 0.000 1.137 104 L CA -0.045 54.888 54.840 0.154 0.000 0.901 104 L CB -0.007 42.077 42.059 0.042 0.000 1.098 104 L HN -0.076 nan 8.230 nan 0.000 0.456 105 E N 0.982 121.164 120.200 -0.029 0.000 2.097 105 E HA -0.263 4.093 4.350 0.010 0.000 0.196 105 E C 1.090 177.602 176.600 -0.148 0.000 1.000 105 E CA 1.567 57.914 56.400 -0.089 0.000 0.804 105 E CB 0.236 29.890 29.700 -0.076 0.000 0.740 105 E HN 0.474 nan 8.360 nan 0.000 0.454 106 D N -0.812 119.417 120.400 -0.284 0.000 2.310 106 D HA -0.127 4.519 4.640 0.010 0.000 0.212 106 D C 1.312 177.284 176.300 -0.547 0.000 0.965 106 D CA 0.810 54.530 54.000 -0.466 0.000 0.879 106 D CB -0.078 40.323 40.800 -0.666 0.000 0.921 106 D HN 0.288 nan 8.370 nan 0.000 0.510 107 F N 0.056 119.969 119.950 -0.062 0.000 2.505 107 F HA 0.203 4.737 4.527 0.012 0.000 0.289 107 F C 2.145 177.907 175.800 -0.062 0.000 1.101 107 F CA 0.115 58.083 58.000 -0.054 0.000 1.446 107 F CB -0.088 38.880 39.000 -0.053 0.000 1.123 107 F HN -0.078 nan 8.300 nan 0.000 0.564 108 I N -2.955 117.642 120.570 0.046 0.000 4.154 108 I HA 0.509 4.685 4.170 0.010 0.000 0.334 108 I C 1.666 177.762 176.117 -0.036 0.000 1.371 108 I CA 0.287 61.562 61.300 -0.043 0.000 1.110 108 I CB -0.195 37.612 38.000 -0.321 0.000 1.085 108 I HN -0.061 nan 8.210 nan 0.000 0.398 109 A N 1.833 124.629 122.820 -0.040 0.000 1.929 109 A HA 0.018 4.344 4.320 0.010 0.000 0.216 109 A C 1.430 179.024 177.584 0.016 0.000 1.176 109 A CA 1.384 53.415 52.037 -0.011 0.000 0.628 109 A CB -1.325 17.651 19.000 -0.039 0.000 0.816 109 A HN 0.589 nan 8.150 nan 0.000 0.444 110 D N 0.000 120.405 120.400 0.008 0.000 6.856 110 D HA 0.000 4.646 4.640 0.010 0.000 0.175 110 D CA 0.000 54.010 54.000 0.016 0.000 0.868 110 D CB 0.000 nan 40.800 nan 0.000 0.688 110 D HN 0.000 nan 8.370 nan 0.000 0.683