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 2rlb_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKTcDLVGEK GKESEKELAL LKRLTPLFQK SFESTVXXXX DMYSYVFRVc DATA SEQUENCE REAGQHSSGA GLVQIQKSNG KETVVGRFNE TQIFQGSNWI MLIYKGGDEY DATA SEQUENCE DNHcGREQRR AVVMIScNRH TLADNFNPVS EERGKVQDcF YLFEMDSSLA DATA SEQUENCE cS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.621 176.600 0.034 0.000 1.382 3 E CA 0.000 56.419 56.400 0.031 0.000 0.976 3 E CB 0.000 29.725 29.700 0.041 0.000 0.812 4 K N 1.172 121.590 120.400 0.030 0.000 2.412 4 K HA 0.365 4.686 4.320 0.002 0.000 0.281 4 K C 0.043 176.649 176.600 0.010 0.000 1.027 4 K CA 0.596 56.913 56.287 0.051 0.000 0.989 4 K CB 0.796 33.341 32.500 0.076 0.000 0.935 4 K HN 0.408 nan 8.250 nan 0.000 0.475 5 T N 2.107 116.687 114.554 0.043 0.000 2.630 5 T HA 0.211 4.562 4.350 0.002 0.000 0.300 5 T C -0.903 173.844 174.700 0.078 0.000 1.261 5 T CA -0.680 61.362 62.100 -0.097 0.000 1.060 5 T CB 0.287 69.105 68.868 -0.084 0.000 1.670 5 T HN 0.694 nan 8.240 nan 0.000 0.473 6 c N 2.893 121.488 118.600 -0.008 0.000 2.642 6 c HA 0.432 5.003 4.570 0.002 0.000 0.420 6 c C -0.193 173.995 174.090 0.163 0.000 1.349 6 c CA -0.209 56.225 56.329 0.175 0.000 1.821 6 c CB -0.904 41.694 42.510 0.148 0.000 2.637 6 c HN 0.612 nan 8.230 nan 0.000 0.605 7 D N 3.088 123.589 120.400 0.168 0.000 2.308 7 D HA 0.536 5.177 4.640 0.002 0.000 0.242 7 D C -0.221 176.146 176.300 0.111 0.000 1.059 7 D CA -0.045 54.021 54.000 0.109 0.000 0.830 7 D CB 1.297 42.137 40.800 0.067 0.000 1.161 7 D HN 0.376 nan 8.370 nan 0.000 0.494 8 L N 0.741 122.022 121.223 0.097 0.000 2.400 8 L HA 0.459 4.800 4.340 0.002 0.000 0.264 8 L C 0.633 177.546 176.870 0.072 0.000 1.061 8 L CA -1.378 53.520 54.840 0.096 0.000 0.799 8 L CB 1.145 43.260 42.059 0.093 0.000 1.240 8 L HN 0.154 nan 8.230 nan 0.000 0.461 9 V N -0.740 119.215 119.914 0.068 0.000 2.843 9 V HA 0.757 4.878 4.120 0.002 0.000 0.305 9 V C 0.483 176.602 176.094 0.042 0.000 1.065 9 V CA 0.156 62.487 62.300 0.051 0.000 1.116 9 V CB 0.054 31.905 31.823 0.047 0.000 0.968 9 V HN 1.068 nan 8.190 nan 0.000 0.487 10 G N 2.315 111.135 108.800 0.034 0.000 2.555 10 G HA2 -0.012 3.949 3.960 0.002 0.000 0.686 10 G HA3 -0.012 3.949 3.960 0.002 0.000 0.686 10 G C -0.750 174.166 174.900 0.027 0.000 1.275 10 G CA -0.524 44.593 45.100 0.028 0.000 0.871 10 G HN 1.055 nan 8.290 nan 0.000 0.603 11 E N 0.658 120.872 120.200 0.023 0.000 2.390 11 E HA 0.243 4.594 4.350 0.002 0.000 0.261 11 E C 0.990 177.605 176.600 0.024 0.000 1.076 11 E CA -0.167 56.246 56.400 0.021 0.000 0.905 11 E CB 0.672 30.382 29.700 0.017 0.000 0.984 11 E HN 0.746 nan 8.360 nan 0.000 0.427 12 K N -0.217 120.198 120.400 0.024 0.000 2.491 12 K HA 0.160 4.481 4.320 0.002 0.000 0.279 12 K C 0.857 177.472 176.600 0.025 0.000 1.026 12 K CA 0.505 56.808 56.287 0.027 0.000 1.070 12 K CB -0.040 32.475 32.500 0.025 0.000 0.887 12 K HN 0.636 nan 8.250 nan 0.000 0.481 13 G N 2.779 111.596 108.800 0.029 0.000 2.179 13 G HA2 -0.312 3.649 3.960 0.002 0.000 0.260 13 G HA3 -0.312 3.649 3.960 0.002 0.000 0.260 13 G C 0.282 175.196 174.900 0.024 0.000 0.977 13 G CA 0.527 45.642 45.100 0.026 0.000 0.641 13 G HN 0.670 nan 8.290 nan 0.000 0.533 14 K N 0.257 120.672 120.400 0.025 0.000 2.592 14 K HA 0.293 4.614 4.320 0.002 0.000 0.203 14 K C 0.218 176.834 176.600 0.026 0.000 1.070 14 K CA -0.230 56.070 56.287 0.022 0.000 1.062 14 K CB 0.736 33.247 32.500 0.019 0.000 0.814 14 K HN 0.457 nan 8.250 nan 0.000 0.502 15 E N 1.107 121.326 120.200 0.032 0.000 2.369 15 E HA 0.081 4.432 4.350 0.002 0.000 0.255 15 E C -0.051 176.570 176.600 0.035 0.000 1.172 15 E CA -0.326 56.096 56.400 0.037 0.000 0.932 15 E CB 0.651 30.380 29.700 0.048 0.000 1.040 15 E HN -0.027 nan 8.360 nan 0.000 0.454 16 S N 0.652 116.375 115.700 0.038 0.000 2.546 16 S HA -0.080 4.391 4.470 0.002 0.000 0.290 16 S C 0.996 175.618 174.600 0.036 0.000 1.290 16 S CA -0.237 57.983 58.200 0.034 0.000 1.069 16 S CB 0.485 63.708 63.200 0.038 0.000 0.846 16 S HN 0.569 nan 8.310 nan 0.000 0.495 17 E N 4.449 124.666 120.200 0.027 0.000 2.204 17 E HA -0.064 4.287 4.350 0.002 0.000 0.194 17 E C 1.645 178.261 176.600 0.027 0.000 0.989 17 E CA 1.593 58.008 56.400 0.025 0.000 0.824 17 E CB -0.039 29.671 29.700 0.017 0.000 0.756 17 E HN 0.792 nan 8.360 nan 0.000 0.477 18 K N 0.235 120.652 120.400 0.028 0.000 2.026 18 K HA -0.129 4.192 4.320 0.002 0.000 0.208 18 K C 2.201 178.829 176.600 0.047 0.000 1.048 18 K CA 1.602 57.907 56.287 0.030 0.000 0.929 18 K CB -0.137 32.381 32.500 0.031 0.000 0.713 18 K HN 0.212 nan 8.250 nan 0.000 0.439 19 E N 0.919 121.157 120.200 0.063 0.000 2.072 19 E HA -0.155 4.196 4.350 0.002 0.000 0.191 19 E C 2.145 178.791 176.600 0.078 0.000 0.985 19 E CA 0.876 57.326 56.400 0.084 0.000 0.801 19 E CB -0.115 29.643 29.700 0.097 0.000 0.750 19 E HN 0.224 nan 8.360 nan 0.000 0.452 20 L N 0.668 121.930 121.223 0.065 0.000 2.079 20 L HA -0.199 4.142 4.340 0.002 0.000 0.210 20 L C 2.592 179.495 176.870 0.055 0.000 1.081 20 L CA 1.044 55.923 54.840 0.065 0.000 0.752 20 L CB -0.470 41.620 42.059 0.052 0.000 0.896 20 L HN 0.140 nan 8.230 nan 0.000 0.433 21 A N -0.145 122.698 122.820 0.038 0.000 1.930 21 A HA -0.135 4.186 4.320 0.002 0.000 0.217 21 A C 2.255 179.851 177.584 0.021 0.000 1.175 21 A CA 1.276 53.326 52.037 0.021 0.000 0.627 21 A CB -0.555 18.451 19.000 0.010 0.000 0.815 21 A HN 0.357 nan 8.150 nan 0.000 0.443 22 L N -0.667 120.576 121.223 0.034 0.000 2.109 22 L HA -0.116 4.225 4.340 0.002 0.000 0.207 22 L C 2.486 179.393 176.870 0.062 0.000 1.086 22 L CA 0.765 55.625 54.840 0.033 0.000 0.760 22 L CB -0.406 41.675 42.059 0.036 0.000 0.910 22 L HN 0.378 nan 8.230 nan 0.000 0.437 23 L N -0.436 120.847 121.223 0.100 0.000 2.083 23 L HA -0.237 4.104 4.340 0.002 0.000 0.209 23 L C 2.622 179.564 176.870 0.120 0.000 1.083 23 L CA 1.357 56.304 54.840 0.177 0.000 0.752 23 L CB -0.459 41.722 42.059 0.204 0.000 0.899 23 L HN 0.242 nan 8.230 nan 0.000 0.433 24 K N -0.234 120.194 120.400 0.047 0.000 2.057 24 K HA -0.202 4.119 4.320 0.002 0.000 0.207 24 K C 2.257 178.807 176.600 -0.084 0.000 1.049 24 K CA 1.102 57.372 56.287 -0.028 0.000 0.931 24 K CB -0.150 32.342 32.500 -0.014 0.000 0.714 24 K HN 0.180 nan 8.250 nan 0.000 0.440 25 R N 1.152 121.625 120.500 -0.044 0.000 2.096 25 R HA -0.087 4.254 4.340 0.002 0.000 0.235 25 R C 1.740 177.993 176.300 -0.078 0.000 1.127 25 R CA 1.094 57.161 56.100 -0.055 0.000 0.968 25 R CB -0.059 30.223 30.300 -0.031 0.000 0.861 25 R HN 0.169 nan 8.270 nan 0.000 0.440 26 L N 0.250 121.438 121.223 -0.058 0.000 2.591 26 L HA 0.051 4.392 4.340 0.002 0.000 0.228 26 L C 1.652 178.338 176.870 -0.306 0.000 1.133 26 L CA 0.119 54.932 54.840 -0.046 0.000 0.880 26 L CB 0.000 42.134 42.059 0.125 0.000 1.033 26 L HN 0.176 nan 8.230 nan 0.000 0.450 27 T N 1.137 115.319 114.554 -0.621 0.000 2.685 27 T HA -0.123 4.228 4.350 0.002 0.000 0.268 27 T C -0.430 173.786 174.700 -0.807 0.000 1.034 27 T CA 1.607 62.936 62.100 -1.285 0.000 1.149 27 T CB -0.981 67.459 68.868 -0.714 0.000 0.860 27 T HN 0.347 nan 8.240 nan 0.000 0.449 28 P HA 0.051 nan 4.420 nan 0.000 0.228 28 P C 1.097 178.351 177.300 -0.076 0.000 1.151 28 P CA 0.838 63.830 63.100 -0.179 0.000 0.770 28 P CB -0.240 31.396 31.700 -0.107 0.000 0.786 29 L N -2.896 118.311 121.223 -0.026 0.000 2.554 29 L HA 0.099 4.440 4.340 0.002 0.000 0.225 29 L C 2.255 179.253 176.870 0.214 0.000 1.104 29 L CA 0.048 54.976 54.840 0.147 0.000 0.866 29 L CB -0.729 41.470 42.059 0.234 0.000 1.047 29 L HN -0.190 nan 8.230 nan 0.000 0.468 30 F N 1.884 121.795 119.950 -0.065 0.000 2.091 30 F HA -0.304 4.224 4.527 0.002 0.000 0.299 30 F C 2.774 178.475 175.800 -0.165 0.000 1.103 30 F CA 1.572 59.496 58.000 -0.126 0.000 1.228 30 F CB -1.137 37.794 39.000 -0.115 0.000 0.984 30 F HN 0.354 nan 8.300 nan 0.000 0.477 31 Q N 0.618 120.459 119.800 0.069 0.000 2.437 31 Q HA -0.088 4.253 4.340 0.002 0.000 0.210 31 Q C 0.463 176.383 176.000 -0.134 0.000 0.972 31 Q CA 0.771 56.549 55.803 -0.041 0.000 0.903 31 Q CB -0.274 28.444 28.738 -0.034 0.000 0.967 31 Q HN 0.305 nan 8.270 nan 0.000 0.486 32 K N 0.955 121.242 120.400 -0.188 0.000 2.117 32 K HA 0.367 4.688 4.320 0.002 0.000 0.240 32 K C -0.569 175.662 176.600 -0.615 0.000 1.031 32 K CA -0.250 55.792 56.287 -0.408 0.000 0.909 32 K CB 1.344 33.538 32.500 -0.511 0.000 1.097 32 K HN -0.039 nan 8.250 nan 0.000 0.492 33 S N 0.777 115.988 115.700 -0.814 0.000 2.547 33 S HA 0.628 5.099 4.470 0.002 0.000 0.281 33 S C -1.697 172.367 174.600 -0.893 0.000 1.118 33 S CA -0.804 56.982 58.200 -0.690 0.000 0.947 33 S CB 0.381 63.377 63.200 -0.341 0.000 1.053 33 S HN 0.366 nan 8.310 nan 0.000 0.482 34 F N 2.109 121.957 119.950 -0.171 0.000 2.520 34 F HA 0.622 5.150 4.527 0.002 0.000 0.322 34 F C 0.319 176.089 175.800 -0.049 0.000 1.103 34 F CA -0.666 57.264 58.000 -0.117 0.000 0.926 34 F CB 1.973 40.831 39.000 -0.238 0.000 1.154 34 F HN 0.580 nan 8.300 nan 0.000 0.453 35 E N 0.955 121.374 120.200 0.365 0.000 2.293 35 E HA 0.489 4.840 4.350 0.002 0.000 0.270 35 E C -0.925 176.016 176.600 0.568 0.000 0.879 35 E CA -0.733 55.921 56.400 0.422 0.000 0.756 35 E CB 1.792 31.630 29.700 0.229 0.000 1.208 35 E HN 0.677 nan 8.360 nan 0.000 0.428 36 S N 1.664 117.711 115.700 0.579 0.000 2.589 36 S HA 0.296 4.767 4.470 0.002 0.000 0.265 36 S C 0.225 174.975 174.600 0.249 0.000 1.342 36 S CA -0.416 58.003 58.200 0.364 0.000 1.005 36 S CB 0.991 64.412 63.200 0.369 0.000 0.909 36 S HN 0.526 nan 8.310 nan 0.000 0.555 37 T N -1.919 112.737 114.554 0.170 0.000 2.932 37 T HA 0.844 5.195 4.350 0.002 0.000 0.289 37 T C -0.310 174.452 174.700 0.104 0.000 1.039 37 T CA -0.713 61.464 62.100 0.129 0.000 1.024 37 T CB 1.225 70.156 68.868 0.106 0.000 1.090 37 T HN 1.013 nan 8.240 nan 0.000 0.496 44 M N -1.403 118.101 119.600 -0.160 0.000 2.495 44 M HA 0.239 4.720 4.480 0.002 0.000 0.237 44 M C -0.685 175.328 176.300 -0.479 0.000 1.131 44 M CA 0.664 55.745 55.300 -0.365 0.000 1.032 44 M CB 0.006 32.275 32.600 -0.553 0.000 1.513 44 M HN 0.229 nan 8.290 nan 0.000 0.488 45 Y N -0.407 119.900 120.300 0.013 0.000 2.570 45 Y HA 0.685 5.236 4.550 0.002 0.000 0.345 45 Y C -0.109 175.735 175.900 -0.093 0.000 1.014 45 Y CA -1.115 56.931 58.100 -0.089 0.000 1.063 45 Y CB 1.828 40.172 38.460 -0.194 0.000 1.272 45 Y HN 0.055 nan 8.280 nan 0.000 0.477 46 S N 0.516 116.203 115.700 -0.022 0.000 2.566 46 S HA 0.724 5.195 4.470 0.002 0.000 0.298 46 S C -1.969 172.531 174.600 -0.167 0.000 1.083 46 S CA -0.457 57.764 58.200 0.035 0.000 0.978 46 S CB 0.683 63.928 63.200 0.076 0.000 1.073 46 S HN 0.477 nan 8.310 nan 0.000 0.491 47 Y N 1.043 121.515 120.300 0.287 0.000 2.442 47 Y HA 0.631 5.183 4.550 0.002 0.000 0.344 47 Y C -0.452 175.659 175.900 0.352 0.000 0.976 47 Y CA -0.838 57.458 58.100 0.326 0.000 1.040 47 Y CB 2.089 40.823 38.460 0.456 0.000 1.228 47 Y HN 0.405 nan 8.280 nan 0.000 0.451 48 V N 4.330 124.448 119.914 0.339 0.000 2.531 48 V HA 0.424 4.545 4.120 0.002 0.000 0.301 48 V C -1.240 174.921 176.094 0.112 0.000 1.034 48 V CA -0.903 61.508 62.300 0.184 0.000 0.865 48 V CB 1.709 33.587 31.823 0.091 0.000 0.995 48 V HN 0.578 nan 8.190 nan 0.000 0.424 49 F N 5.575 125.358 119.950 -0.278 0.000 2.540 49 F HA 0.831 5.359 4.527 0.002 0.000 0.317 49 F C -0.307 175.431 175.800 -0.104 0.000 1.104 49 F CA -0.775 57.034 58.000 -0.318 0.000 0.913 49 F CB 1.663 40.121 39.000 -0.904 0.000 1.170 49 F HN 0.410 nan 8.300 nan 0.000 0.450 50 R N 3.776 123.865 120.500 -0.685 0.000 2.740 50 R HA 0.629 4.970 4.340 0.002 0.000 0.273 50 R C -1.812 174.054 176.300 -0.724 0.000 0.998 50 R CA -1.274 54.414 56.100 -0.686 0.000 0.900 50 R CB 2.471 32.539 30.300 -0.387 0.000 1.223 50 R HN 0.466 nan 8.270 nan 0.000 0.466 51 V N 1.999 121.606 119.914 -0.512 0.000 2.368 51 V HA 0.062 4.183 4.120 0.002 0.000 0.266 51 V C 0.464 176.254 176.094 -0.508 0.000 1.045 51 V CA -0.438 61.709 62.300 -0.256 0.000 0.899 51 V CB 0.790 32.629 31.823 0.026 0.000 1.006 51 V HN 1.054 nan 8.190 nan 0.000 0.470 52 c N 3.573 121.866 118.600 -0.510 0.000 4.331 52 c HA -0.141 4.431 4.570 0.002 0.000 0.293 52 c C 0.805 174.052 174.090 -1.406 0.000 1.436 52 c CA 0.753 56.503 56.329 -0.965 0.000 1.993 52 c CB -2.738 39.064 42.510 -1.180 0.000 1.266 52 c HN 0.991 nan 8.230 nan 0.000 0.795 53 R N -0.130 119.612 120.500 -1.263 0.000 2.739 53 R HA 0.556 4.897 4.340 0.002 0.000 0.271 53 R C -0.628 175.308 176.300 -0.607 0.000 1.010 53 R CA -0.568 54.948 56.100 -0.974 0.000 0.897 53 R CB 0.767 30.753 30.300 -0.523 0.000 1.236 53 R HN 0.203 nan 8.270 nan 0.000 0.466 54 E N 1.413 121.492 120.200 -0.202 0.000 2.493 54 E HA 0.133 4.484 4.350 0.002 0.000 0.255 54 E C -0.377 176.194 176.600 -0.048 0.000 0.999 54 E CA 0.784 57.224 56.400 0.067 0.000 0.934 54 E CB 1.111 30.852 29.700 0.068 0.000 0.940 54 E HN 0.606 nan 8.360 nan 0.000 0.473 55 A N 3.944 126.755 122.820 -0.015 0.000 2.252 55 A HA 0.357 4.678 4.320 0.002 0.000 0.213 55 A C 0.998 178.573 177.584 -0.016 0.000 1.188 55 A CA 0.471 52.482 52.037 -0.043 0.000 0.863 55 A CB 0.149 19.137 19.000 -0.021 0.000 0.893 55 A HN 0.608 nan 8.150 nan 0.000 0.495 56 G N -1.722 107.080 108.800 0.003 0.000 2.552 56 G HA2 0.476 4.437 3.960 0.002 0.000 0.318 56 G HA3 0.476 4.437 3.960 0.002 0.000 0.318 56 G C -0.028 174.849 174.900 -0.038 0.000 1.240 56 G CA -0.203 44.903 45.100 0.010 0.000 1.002 56 G HN 0.037 nan 8.290 nan 0.000 0.493 57 Q N -0.517 119.226 119.800 -0.096 0.000 2.155 57 Q HA 0.155 4.496 4.340 0.002 0.000 0.220 57 Q C 0.000 175.709 176.000 -0.486 0.000 0.819 57 Q CA -0.041 55.603 55.803 -0.266 0.000 1.032 57 Q CB 0.561 29.108 28.738 -0.318 0.000 1.151 57 Q HN 0.676 nan 8.270 nan 0.000 0.487 58 H N -0.439 118.620 119.070 -0.018 0.000 2.649 58 H HA 0.225 4.782 4.556 0.002 0.000 0.258 58 H C 0.049 175.363 175.328 -0.024 0.000 1.165 58 H CA -0.372 55.664 56.048 -0.019 0.000 1.006 58 H CB 0.955 30.705 29.762 -0.020 0.000 1.743 58 H HN 0.017 nan 8.280 nan 0.000 0.609 59 S N 0.463 116.182 115.700 0.031 0.000 3.533 59 S HA -0.174 4.297 4.470 0.002 0.000 0.347 59 S C 1.420 176.023 174.600 0.005 0.000 1.101 59 S CA 0.909 59.117 58.200 0.013 0.000 1.009 59 S CB -1.305 61.899 63.200 0.006 0.000 0.916 59 S HN 0.450 nan 8.310 nan 0.000 0.496 60 S N -0.235 115.471 115.700 0.010 0.000 2.593 60 S HA 0.383 4.854 4.470 0.002 0.000 0.217 60 S C 1.630 176.167 174.600 -0.105 0.000 0.966 60 S CA 0.500 58.681 58.200 -0.031 0.000 0.914 60 S CB 0.378 63.572 63.200 -0.010 0.000 0.776 60 S HN 1.597 nan 8.310 nan 0.000 0.523 61 G N 1.573 110.302 108.800 -0.118 0.000 2.160 61 G HA2 -0.175 3.786 3.960 0.002 0.000 0.244 61 G HA3 -0.175 3.786 3.960 0.002 0.000 0.244 61 G C 0.102 174.792 174.900 -0.350 0.000 1.022 61 G CA -0.047 44.864 45.100 -0.315 0.000 0.741 61 G HN 0.816 nan 8.290 nan 0.000 0.508 62 A N -0.379 122.379 122.820 -0.104 0.000 2.425 62 A HA 0.713 5.034 4.320 0.002 0.000 0.249 62 A C 1.538 179.145 177.584 0.037 0.000 1.084 62 A CA 1.095 53.093 52.037 -0.065 0.000 0.781 62 A CB 0.891 19.881 19.000 -0.016 0.000 1.019 62 A HN 1.460 nan 8.150 nan 0.000 0.490 63 G N 0.522 109.264 108.800 -0.096 0.000 2.762 63 G HA2 0.419 4.380 3.960 0.002 0.000 0.209 63 G HA3 0.419 4.380 3.960 0.002 0.000 0.209 63 G C 0.060 175.059 174.900 0.166 0.000 1.134 63 G CA 0.305 45.286 45.100 -0.197 0.000 0.781 63 G HN 0.686 nan 8.290 nan 0.000 0.528 64 L N 1.097 122.418 121.223 0.164 0.000 2.543 64 L HA 0.568 4.909 4.340 0.002 0.000 0.265 64 L C -1.108 175.819 176.870 0.095 0.000 0.945 64 L CA -1.043 53.915 54.840 0.196 0.000 0.869 64 L CB 2.352 44.540 42.059 0.214 0.000 1.294 64 L HN 0.005 nan 8.230 nan 0.000 0.405 65 V N 1.232 121.204 119.914 0.097 0.000 2.864 65 V HA 0.629 4.750 4.120 0.002 0.000 0.314 65 V C -0.989 175.139 176.094 0.055 0.000 1.073 65 V CA -0.643 61.687 62.300 0.050 0.000 0.956 65 V CB 1.776 33.622 31.823 0.038 0.000 1.023 65 V HN 0.894 nan 8.190 nan 0.000 0.435 66 Q N 2.252 122.011 119.800 -0.068 0.000 2.322 66 Q HA 0.659 5.000 4.340 0.002 0.000 0.265 66 Q C -1.586 174.316 176.000 -0.164 0.000 0.985 66 Q CA -0.696 54.930 55.803 -0.295 0.000 0.849 66 Q CB 1.872 30.382 28.738 -0.380 0.000 1.274 66 Q HN 0.881 nan 8.270 nan 0.000 0.449 67 I N 3.668 124.161 120.570 -0.129 0.000 2.362 67 I HA 0.213 4.384 4.170 0.002 0.000 0.289 67 I C -0.190 175.995 176.117 0.112 0.000 0.994 67 I CA -0.680 60.627 61.300 0.012 0.000 1.158 67 I CB 1.871 39.884 38.000 0.022 0.000 1.315 67 I HN 0.601 nan 8.210 nan 0.000 0.451 68 Q N 6.369 126.273 119.800 0.174 0.000 2.293 68 Q HA 0.136 4.477 4.340 0.002 0.000 0.263 68 Q C 0.565 176.579 176.000 0.024 0.000 1.002 68 Q CA -0.165 55.723 55.803 0.142 0.000 0.910 68 Q CB 1.014 29.837 28.738 0.143 0.000 1.185 68 Q HN 0.558 nan 8.270 nan 0.000 0.401 69 K N 1.474 121.855 120.400 -0.031 0.000 2.097 69 K HA -0.161 4.160 4.320 0.002 0.000 0.206 69 K C 2.020 178.607 176.600 -0.021 0.000 1.049 69 K CA 1.653 57.928 56.287 -0.020 0.000 0.933 69 K CB 0.036 32.519 32.500 -0.030 0.000 0.717 69 K HN 0.718 nan 8.250 nan 0.000 0.442 70 S N 1.432 117.107 115.700 -0.042 0.000 2.402 70 S HA -0.167 4.304 4.470 0.002 0.000 0.229 70 S C 1.365 175.960 174.600 -0.009 0.000 1.021 70 S CA 1.400 59.582 58.200 -0.028 0.000 0.974 70 S CB -0.501 62.673 63.200 -0.042 0.000 0.800 70 S HN 0.562 nan 8.310 nan 0.000 0.484 71 N N -1.134 117.566 118.700 0.001 0.000 2.160 71 N HA 0.354 5.095 4.740 0.002 0.000 0.226 71 N C 1.054 176.578 175.510 0.025 0.000 1.256 71 N CA 0.038 53.096 53.050 0.013 0.000 0.890 71 N CB 0.594 39.090 38.487 0.014 0.000 1.116 71 N HN 0.491 nan 8.380 nan 0.000 0.517 72 G N 2.029 110.847 108.800 0.030 0.000 2.175 72 G HA2 -0.401 3.560 3.960 0.002 0.000 0.265 72 G HA3 -0.401 3.560 3.960 0.002 0.000 0.265 72 G C -0.014 174.920 174.900 0.057 0.000 0.979 72 G CA 0.575 45.702 45.100 0.045 0.000 0.663 72 G HN 0.583 nan 8.290 nan 0.000 0.533 73 K N 0.903 121.332 120.400 0.049 0.000 2.447 73 K HA 0.252 4.573 4.320 0.002 0.000 0.281 73 K C 0.096 176.721 176.600 0.041 0.000 1.031 73 K CA 0.131 56.441 56.287 0.037 0.000 1.019 73 K CB 0.196 32.724 32.500 0.046 0.000 0.918 73 K HN 0.385 nan 8.250 nan 0.000 0.476 74 E N 3.388 123.599 120.200 0.019 0.000 2.092 74 E HA 0.140 4.491 4.350 0.002 0.000 0.271 74 E C -1.269 175.319 176.600 -0.021 0.000 0.919 74 E CA -0.574 55.845 56.400 0.031 0.000 0.760 74 E CB 1.268 31.049 29.700 0.135 0.000 1.106 74 E HN 0.502 nan 8.360 nan 0.000 0.408 75 T N 3.123 117.653 114.554 -0.039 0.000 2.794 75 T HA 0.243 4.594 4.350 0.002 0.000 0.280 75 T C -0.331 174.321 174.700 -0.080 0.000 0.987 75 T CA -0.601 61.457 62.100 -0.071 0.000 0.993 75 T CB 1.263 70.074 68.868 -0.095 0.000 0.939 75 T HN 0.199 nan 8.240 nan 0.000 0.449 76 V N 4.862 124.731 119.914 -0.075 0.000 2.439 76 V HA 0.065 4.186 4.120 0.002 0.000 0.271 76 V C 1.324 177.358 176.094 -0.099 0.000 1.040 76 V CA 0.016 62.276 62.300 -0.066 0.000 1.002 76 V CB 0.846 32.633 31.823 -0.060 0.000 1.000 76 V HN 0.842 nan 8.190 nan 0.000 0.477 77 V N 4.121 123.977 119.914 -0.098 0.000 2.535 77 V HA 0.308 4.429 4.120 0.002 0.000 0.246 77 V C 1.123 177.226 176.094 0.015 0.000 1.045 77 V CA 1.479 63.690 62.300 -0.149 0.000 1.058 77 V CB -0.105 31.598 31.823 -0.199 0.000 0.689 77 V HN 0.961 nan 8.190 nan 0.000 0.461 78 G N -0.448 108.390 108.800 0.062 0.000 2.732 78 G HA2 0.592 4.553 3.960 0.002 0.000 0.296 78 G HA3 0.592 4.553 3.960 0.002 0.000 0.296 78 G C -1.348 173.538 174.900 -0.023 0.000 1.448 78 G CA -0.838 44.334 45.100 0.120 0.000 0.911 78 G HN 0.053 nan 8.290 nan 0.000 0.528 79 R N 0.498 120.943 120.500 -0.093 0.000 2.460 79 R HA 0.359 4.700 4.340 0.002 0.000 0.303 79 R C 0.743 176.802 176.300 -0.401 0.000 0.968 79 R CA -0.873 55.050 56.100 -0.295 0.000 0.889 79 R CB 1.314 31.452 30.300 -0.271 0.000 1.123 79 R HN 0.617 nan 8.270 nan 0.000 0.455 80 F N 0.966 120.582 119.950 -0.557 0.000 2.771 80 F HA 0.025 4.553 4.527 0.002 0.000 0.299 80 F C 1.206 176.916 175.800 -0.149 0.000 1.177 80 F CA 0.151 57.839 58.000 -0.520 0.000 1.450 80 F CB -0.413 38.252 39.000 -0.559 0.000 1.114 80 F HN 0.496 nan 8.300 nan 0.000 0.587 81 N N 0.687 119.169 118.700 -0.362 0.000 2.461 81 N HA -0.072 4.670 4.740 0.002 0.000 0.188 81 N C -0.193 175.296 175.510 -0.035 0.000 1.134 81 N CA 0.316 53.258 53.050 -0.181 0.000 0.878 81 N CB -0.307 38.009 38.487 -0.284 0.000 0.972 81 N HN 0.513 nan 8.380 nan 0.000 0.456 82 E N -0.024 120.188 120.200 0.019 0.000 3.666 82 E HA 0.164 4.515 4.350 0.002 0.000 0.230 82 E C -1.107 175.617 176.600 0.207 0.000 1.235 82 E CA -0.367 56.086 56.400 0.090 0.000 1.096 82 E CB 0.947 30.685 29.700 0.063 0.000 1.287 82 E HN 0.177 nan 8.360 nan 0.000 0.406 83 T N 1.316 116.013 114.554 0.238 0.000 2.867 83 T HA 0.327 4.678 4.350 0.002 0.000 0.282 83 T C -0.455 174.370 174.700 0.208 0.000 1.000 83 T CA -0.440 61.847 62.100 0.312 0.000 1.042 83 T CB 1.844 70.928 68.868 0.359 0.000 0.973 83 T HN 0.218 nan 8.240 nan 0.000 0.465 84 Q N 2.513 122.428 119.800 0.191 0.000 2.347 84 Q HA 0.755 5.096 4.340 0.002 0.000 0.271 84 Q C -1.805 174.310 176.000 0.192 0.000 1.064 84 Q CA -0.794 55.123 55.803 0.190 0.000 0.800 84 Q CB 2.011 30.871 28.738 0.204 0.000 1.304 84 Q HN 0.729 nan 8.270 nan 0.000 0.438 85 I N 4.490 125.198 120.570 0.229 0.000 2.644 85 I HA 0.573 4.744 4.170 0.002 0.000 0.291 85 I C -1.895 174.387 176.117 0.275 0.000 1.180 85 I CA -0.767 60.633 61.300 0.167 0.000 1.040 85 I CB 1.288 39.346 38.000 0.096 0.000 1.255 85 I HN 0.733 nan 8.210 nan 0.000 0.422 86 F N 4.798 124.776 119.950 0.048 0.000 2.685 86 F HA 0.750 5.278 4.527 0.001 0.000 0.315 86 F C -1.394 174.350 175.800 -0.093 0.000 1.126 86 F CA -0.731 57.269 58.000 -0.000 0.000 0.950 86 F CB 1.176 40.197 39.000 0.035 0.000 1.360 86 F HN 0.518 nan 8.300 nan 0.000 0.469 87 Q N 0.888 120.612 119.800 -0.127 0.000 2.451 87 Q HA 0.887 5.228 4.340 0.002 0.000 0.281 87 Q C -1.085 174.358 176.000 -0.927 0.000 1.099 87 Q CA -1.108 54.334 55.803 -0.602 0.000 0.806 87 Q CB 2.629 31.142 28.738 -0.376 0.000 1.419 87 Q HN 1.139 nan 8.270 nan 0.000 0.427 88 G N 0.124 107.868 108.800 -1.761 0.000 3.251 88 G HA2 0.386 4.347 3.960 0.002 0.000 0.248 88 G HA3 0.386 4.347 3.960 0.002 0.000 0.248 88 G C 0.031 174.454 174.900 -0.795 0.000 1.320 88 G CA -0.393 43.902 45.100 -1.341 0.000 0.982 88 G HN 0.570 nan 8.290 nan 0.000 0.575 89 S N 0.213 115.704 115.700 -0.347 0.000 2.378 89 S HA -0.124 4.347 4.470 0.002 0.000 0.221 89 S C 1.216 175.733 174.600 -0.138 0.000 1.037 89 S CA 1.222 59.337 58.200 -0.141 0.000 1.069 89 S CB -0.198 63.015 63.200 0.023 0.000 1.006 89 S HN 0.525 nan 8.310 nan 0.000 0.423 90 N N 0.721 119.410 118.700 -0.018 0.000 2.541 90 N HA 0.206 4.947 4.740 0.002 0.000 0.297 90 N C -0.966 174.637 175.510 0.155 0.000 1.503 90 N CA -0.102 52.977 53.050 0.047 0.000 0.919 90 N CB 0.685 39.234 38.487 0.102 0.000 1.305 90 N HN 0.607 nan 8.380 nan 0.000 0.501 91 W N -0.208 121.080 121.300 -0.021 0.000 3.146 91 W HA 0.564 5.224 4.660 0.001 0.000 0.319 91 W C -2.098 174.376 176.519 -0.076 0.000 1.258 91 W CA -0.678 56.639 57.345 -0.046 0.000 1.189 91 W CB 0.575 30.004 29.460 -0.051 0.000 1.412 91 W HN -0.322 nan 8.180 nan 0.000 0.567 92 I N 2.925 123.613 120.570 0.196 0.000 2.569 92 I HA 0.343 4.514 4.170 0.002 0.000 0.290 92 I C -0.613 175.547 176.117 0.072 0.000 1.088 92 I CA -1.003 60.297 61.300 0.002 0.000 1.047 92 I CB 2.507 40.476 38.000 -0.052 0.000 1.237 92 I HN 0.426 nan 8.210 nan 0.000 0.421 93 M N 7.005 126.514 119.600 -0.151 0.000 2.205 93 M HA 0.536 5.017 4.480 0.002 0.000 0.344 93 M C -1.909 174.191 176.300 -0.335 0.000 1.085 93 M CA -0.737 54.372 55.300 -0.318 0.000 1.001 93 M CB 1.663 33.880 32.600 -0.639 0.000 1.626 93 M HN 0.494 nan 8.290 nan 0.000 0.442 94 L N 6.903 128.012 121.223 -0.191 0.000 2.341 94 L HA 0.715 5.056 4.340 0.002 0.000 0.278 94 L C -1.638 175.124 176.870 -0.179 0.000 1.005 94 L CA -0.285 54.458 54.840 -0.163 0.000 0.818 94 L CB 1.681 43.644 42.059 -0.160 0.000 1.259 94 L HN 0.740 nan 8.230 nan 0.000 0.418 95 I N 4.996 125.500 120.570 -0.109 0.000 2.533 95 I HA 0.327 4.498 4.170 0.002 0.000 0.290 95 I C -1.414 174.740 176.117 0.061 0.000 1.056 95 I CA -0.648 60.639 61.300 -0.023 0.000 1.057 95 I CB 1.801 39.856 38.000 0.092 0.000 1.240 95 I HN 0.423 nan 8.210 nan 0.000 0.423 96 Y N 5.421 125.809 120.300 0.146 0.000 2.328 96 Y HA 0.487 5.038 4.550 0.002 0.000 0.333 96 Y C 0.181 176.152 175.900 0.120 0.000 0.958 96 Y CA -1.118 57.064 58.100 0.137 0.000 1.167 96 Y CB 1.318 39.868 38.460 0.151 0.000 1.151 96 Y HN 0.412 nan 8.280 nan 0.000 0.470 97 K N 0.441 120.995 120.400 0.256 0.000 2.526 97 K HA 0.636 4.957 4.320 0.002 0.000 0.256 97 K C 0.636 177.302 176.600 0.110 0.000 1.035 97 K CA -0.397 55.992 56.287 0.171 0.000 1.011 97 K CB 0.737 33.319 32.500 0.136 0.000 1.343 97 K HN 0.749 nan 8.250 nan 0.000 0.510 98 G N 0.048 108.894 108.800 0.077 0.000 2.176 98 G HA2 -0.220 3.741 3.960 0.002 0.000 0.252 98 G HA3 -0.220 3.741 3.960 0.002 0.000 0.252 98 G C 0.368 175.269 174.900 0.001 0.000 1.024 98 G CA 0.098 45.214 45.100 0.028 0.000 0.755 98 G HN 0.758 nan 8.290 nan 0.000 0.507 99 G N -0.876 107.935 108.800 0.019 0.000 2.588 99 G HA2 0.474 4.436 3.960 0.002 0.000 0.278 99 G HA3 0.474 4.436 3.960 0.002 0.000 0.278 99 G C -0.062 174.809 174.900 -0.048 0.000 1.307 99 G CA -0.112 44.975 45.100 -0.022 0.000 1.016 99 G HN 0.238 nan 8.290 nan 0.000 0.503 100 D N 0.415 120.767 120.400 -0.081 0.000 2.443 100 D HA 0.123 4.764 4.640 0.002 0.000 0.239 100 D C 0.599 176.836 176.300 -0.106 0.000 1.136 100 D CA 0.567 54.519 54.000 -0.081 0.000 0.879 100 D CB 0.872 41.619 40.800 -0.088 0.000 1.195 100 D HN 0.325 nan 8.370 nan 0.000 0.443 101 E N 0.728 120.899 120.200 -0.048 0.000 2.398 101 E HA 0.047 4.398 4.350 0.002 0.000 0.263 101 E C -0.332 176.270 176.600 0.003 0.000 1.046 101 E CA -0.136 56.261 56.400 -0.005 0.000 0.908 101 E CB 0.479 30.207 29.700 0.047 0.000 0.963 101 E HN 0.305 nan 8.360 nan 0.000 0.431 102 Y N 1.380 121.733 120.300 0.088 0.000 2.379 102 Y HA -0.034 4.517 4.550 0.002 0.000 0.337 102 Y C 1.256 177.211 175.900 0.093 0.000 1.238 102 Y CA 0.259 58.421 58.100 0.103 0.000 1.405 102 Y CB 0.644 39.179 38.460 0.125 0.000 1.310 102 Y HN 0.562 nan 8.280 nan 0.000 0.569 103 D N -0.080 120.496 120.400 0.293 0.000 2.338 103 D HA -0.023 4.618 4.640 0.002 0.000 0.208 103 D C 0.553 176.940 176.300 0.145 0.000 0.997 103 D CA 0.837 54.943 54.000 0.176 0.000 0.880 103 D CB 0.399 41.280 40.800 0.136 0.000 0.980 103 D HN 0.590 nan 8.370 nan 0.000 0.509 104 N N -0.605 118.205 118.700 0.184 0.000 2.166 104 N HA 0.020 4.761 4.740 0.002 0.000 0.222 104 N C -0.165 175.274 175.510 -0.119 0.000 1.282 104 N CA 0.029 53.092 53.050 0.023 0.000 0.890 104 N CB 1.133 39.597 38.487 -0.039 0.000 1.114 104 N HN 0.186 nan 8.380 nan 0.000 0.494 105 H N -0.550 118.475 119.070 -0.074 0.000 2.615 105 H HA 0.363 4.920 4.556 0.002 0.000 0.346 105 H C 0.735 175.893 175.328 -0.284 0.000 1.200 105 H CA -0.550 55.345 56.048 -0.256 0.000 1.264 105 H CB 1.011 30.464 29.762 -0.514 0.000 1.699 105 H HN -0.019 nan 8.280 nan 0.000 0.567 106 c N 1.485 119.998 118.600 -0.146 0.000 4.114 106 c HA -0.113 4.458 4.570 0.002 0.000 0.300 106 c C 1.690 175.793 174.090 0.021 0.000 1.423 106 c CA 0.966 57.240 56.329 -0.092 0.000 2.034 106 c CB -2.651 39.753 42.510 -0.176 0.000 1.299 106 c HN 1.405 nan 8.230 nan 0.000 0.727 107 G N 0.257 109.064 108.800 0.012 0.000 2.233 107 G HA2 -0.360 3.601 3.960 0.002 0.000 0.270 107 G HA3 -0.360 3.601 3.960 0.002 0.000 0.270 107 G C 0.575 175.522 174.900 0.078 0.000 1.011 107 G CA 0.872 45.995 45.100 0.037 0.000 0.762 107 G HN 1.252 nan 8.290 nan 0.000 0.511 108 R N -1.675 118.896 120.500 0.119 0.000 3.770 108 R HA -0.216 4.125 4.340 0.002 0.000 0.305 108 R C 0.962 177.376 176.300 0.191 0.000 1.184 108 R CA 1.571 57.777 56.100 0.177 0.000 0.823 108 R CB -2.047 28.322 30.300 0.114 0.000 1.285 108 R HN 0.989 nan 8.270 nan 0.000 0.499 109 E N 0.877 121.211 120.200 0.224 0.000 2.391 109 E HA 0.155 4.506 4.350 0.002 0.000 0.255 109 E C -0.331 176.400 176.600 0.219 0.000 1.187 109 E CA -0.735 55.783 56.400 0.196 0.000 0.941 109 E CB 0.527 30.339 29.700 0.186 0.000 1.010 109 E HN 0.135 nan 8.360 nan 0.000 0.458 110 Q N 0.928 120.810 119.800 0.137 0.000 2.373 110 Q HA 0.151 4.492 4.340 0.002 0.000 0.255 110 Q C -0.135 175.923 176.000 0.096 0.000 0.980 110 Q CA -0.129 55.720 55.803 0.077 0.000 0.882 110 Q CB 0.722 29.495 28.738 0.058 0.000 1.249 110 Q HN 0.325 nan 8.270 nan 0.000 0.438 111 R N 1.118 121.605 120.500 -0.022 0.000 2.774 111 R HA 0.288 4.629 4.340 0.002 0.000 0.269 111 R C 0.056 176.460 176.300 0.174 0.000 1.068 111 R CA 0.088 56.211 56.100 0.039 0.000 1.180 111 R CB 0.501 30.746 30.300 -0.091 0.000 1.077 111 R HN 0.527 nan 8.270 nan 0.000 0.513 112 R N -0.201 120.486 120.500 0.311 0.000 2.626 112 R HA 0.516 4.857 4.340 0.002 0.000 0.274 112 R C -2.012 174.538 176.300 0.416 0.000 1.031 112 R CA -0.510 55.780 56.100 0.318 0.000 0.898 112 R CB 2.003 32.487 30.300 0.306 0.000 1.222 112 R HN 0.693 nan 8.270 nan 0.000 0.455 113 A N 3.221 126.259 122.820 0.363 0.000 2.331 113 A HA 0.624 4.945 4.320 0.002 0.000 0.320 113 A C -1.183 176.574 177.584 0.287 0.000 1.138 113 A CA -0.621 51.666 52.037 0.417 0.000 0.790 113 A CB 1.742 20.943 19.000 0.334 0.000 1.206 113 A HN 0.372 nan 8.150 nan 0.000 0.470 114 V N 3.373 123.490 119.914 0.338 0.000 2.409 114 V HA 0.443 4.564 4.120 0.002 0.000 0.291 114 V C -0.558 175.626 176.094 0.149 0.000 1.020 114 V CA -0.445 61.945 62.300 0.150 0.000 0.848 114 V CB 1.526 33.394 31.823 0.076 0.000 0.990 114 V HN 0.644 nan 8.190 nan 0.000 0.430 115 V N 6.132 126.027 119.914 -0.032 0.000 2.378 115 V HA 0.460 4.581 4.120 0.002 0.000 0.288 115 V C -0.129 175.909 176.094 -0.094 0.000 1.016 115 V CA -0.525 61.720 62.300 -0.091 0.000 0.840 115 V CB 1.624 33.210 31.823 -0.395 0.000 0.994 115 V HN 0.880 nan 8.190 nan 0.000 0.431 116 M N 7.341 126.906 119.600 -0.058 0.000 2.063 116 M HA 0.547 5.028 4.480 0.002 0.000 0.348 116 M C -0.899 175.391 176.300 -0.017 0.000 1.180 116 M CA 0.035 55.299 55.300 -0.060 0.000 1.059 116 M CB 0.332 32.871 32.600 -0.100 0.000 1.544 116 M HN 0.513 nan 8.290 nan 0.000 0.447 117 I N 4.050 124.632 120.570 0.021 0.000 2.304 117 I HA 0.310 4.481 4.170 0.002 0.000 0.291 117 I C -0.079 176.091 176.117 0.088 0.000 1.018 117 I CA -0.324 60.998 61.300 0.037 0.000 1.260 117 I CB 1.018 39.036 38.000 0.029 0.000 1.390 117 I HN 0.616 nan 8.210 nan 0.000 0.475 118 S N 4.745 120.487 115.700 0.070 0.000 2.617 118 S HA 0.239 4.710 4.470 0.002 0.000 0.283 118 S C -0.247 174.400 174.600 0.078 0.000 1.189 118 S CA -0.641 57.617 58.200 0.096 0.000 1.036 118 S CB 1.644 64.882 63.200 0.063 0.000 1.014 118 S HN 0.791 nan 8.310 nan 0.000 0.522 119 c N 3.718 122.371 118.600 0.088 0.000 2.653 119 c HA 0.458 5.030 4.570 0.002 0.000 0.421 119 c C -0.034 174.098 174.090 0.071 0.000 1.334 119 c CA -0.215 56.154 56.329 0.067 0.000 1.885 119 c CB -1.010 41.536 42.510 0.061 0.000 2.645 119 c HN 0.851 nan 8.230 nan 0.000 0.601 120 N N 4.114 122.859 118.700 0.075 0.000 2.655 120 N HA 0.269 5.010 4.740 0.002 0.000 0.277 120 N C 0.524 176.103 175.510 0.115 0.000 1.177 120 N CA -0.526 52.592 53.050 0.113 0.000 0.882 120 N CB 0.847 39.395 38.487 0.103 0.000 1.481 120 N HN 0.769 nan 8.380 nan 0.000 0.547 121 R N 1.656 122.225 120.500 0.115 0.000 2.237 121 R HA -0.037 4.304 4.340 0.002 0.000 0.219 121 R C 0.309 176.559 176.300 -0.084 0.000 1.080 121 R CA 0.907 56.998 56.100 -0.015 0.000 0.995 121 R CB -0.323 29.912 30.300 -0.109 0.000 0.875 121 R HN 0.602 nan 8.270 nan 0.000 0.462 122 H N -0.805 118.278 119.070 0.022 0.000 2.548 122 H HA 0.128 4.685 4.556 0.001 0.000 0.265 122 H C 0.320 175.666 175.328 0.030 0.000 0.969 122 H CA 0.613 56.675 56.048 0.024 0.000 1.155 122 H CB 0.553 30.330 29.762 0.024 0.000 1.394 122 H HN -0.034 nan 8.280 nan 0.000 0.570 123 T N -0.784 113.851 114.554 0.135 0.000 2.923 123 T HA 0.196 4.547 4.350 0.002 0.000 0.311 123 T C 0.474 175.221 174.700 0.078 0.000 1.183 123 T CA -0.733 61.428 62.100 0.103 0.000 1.020 123 T CB 1.170 70.105 68.868 0.111 0.000 1.165 123 T HN 0.045 nan 8.240 nan 0.000 0.482 124 L N 3.773 125.042 121.223 0.077 0.000 2.156 124 L HA 0.664 5.005 4.340 0.002 0.000 0.208 124 L C 0.618 177.541 176.870 0.088 0.000 1.095 124 L CA 1.731 56.613 54.840 0.069 0.000 0.770 124 L CB -0.454 41.646 42.059 0.068 0.000 0.914 124 L HN 0.888 nan 8.230 nan 0.000 0.439 125 A N -1.103 121.788 122.820 0.120 0.000 2.562 125 A HA 0.547 4.868 4.320 0.002 0.000 0.305 125 A C -1.403 176.284 177.584 0.173 0.000 1.059 125 A CA -0.255 51.844 52.037 0.104 0.000 0.835 125 A CB 0.346 19.439 19.000 0.155 0.000 1.299 125 A HN 0.156 nan 8.150 nan 0.000 0.392 126 D N 0.858 121.314 120.400 0.093 0.000 2.827 126 D HA 0.413 5.054 4.640 0.002 0.000 0.336 126 D C -0.312 176.065 176.300 0.128 0.000 1.374 126 D CA 0.505 54.604 54.000 0.164 0.000 0.794 126 D CB 0.476 41.369 40.800 0.156 0.000 1.364 126 D HN 0.629 nan 8.370 nan 0.000 0.464 127 N N -0.396 118.399 118.700 0.159 0.000 2.747 127 N HA -0.235 4.506 4.740 0.002 0.000 0.249 127 N C -0.735 174.858 175.510 0.138 0.000 1.107 127 N CA 0.589 53.712 53.050 0.122 0.000 0.707 127 N CB -1.802 36.726 38.487 0.068 0.000 1.054 127 N HN 0.329 nan 8.380 nan 0.000 0.555 128 F N 1.761 121.755 119.950 0.073 0.000 2.495 128 F HA 0.440 4.968 4.527 0.002 0.000 0.365 128 F C 0.365 176.237 175.800 0.120 0.000 1.090 128 F CA -0.112 57.930 58.000 0.071 0.000 1.235 128 F CB 0.513 39.596 39.000 0.137 0.000 1.119 128 F HN 0.007 nan 8.300 nan 0.000 0.562 129 N N 5.532 123.768 118.700 -0.772 0.000 2.935 129 N HA 0.265 5.006 4.740 0.002 0.000 0.248 129 N C -3.098 172.117 175.510 -0.492 0.000 1.276 129 N CA -1.040 51.665 53.050 -0.575 0.000 0.906 129 N CB 2.658 41.026 38.487 -0.198 0.000 1.564 129 N HN 0.232 nan 8.380 nan 0.000 0.500 130 P HA 0.182 nan 4.420 nan 0.000 0.274 130 P C 0.115 177.189 177.300 -0.376 0.000 1.231 130 P CA -0.230 62.576 63.100 -0.490 0.000 0.790 130 P CB 1.589 32.933 31.700 -0.593 0.000 0.951 131 V N 0.835 120.487 119.914 -0.437 0.000 2.627 131 V HA 0.091 4.212 4.120 0.002 0.000 0.239 131 V C 1.120 177.052 176.094 -0.270 0.000 1.077 131 V CA 1.746 63.881 62.300 -0.276 0.000 1.103 131 V CB -0.040 31.648 31.823 -0.224 0.000 0.802 131 V HN 0.933 nan 8.190 nan 0.000 0.482 132 S N -1.096 114.386 115.700 -0.363 0.000 2.645 132 S HA 0.403 4.874 4.470 0.002 0.000 0.268 132 S C -1.328 173.010 174.600 -0.437 0.000 1.110 132 S CA -0.762 57.244 58.200 -0.323 0.000 0.823 132 S CB 2.212 65.260 63.200 -0.252 0.000 1.091 132 S HN 0.331 nan 8.310 nan 0.000 0.466 133 E N 0.180 120.123 120.200 -0.429 0.000 2.176 133 E HA 0.468 4.819 4.350 0.002 0.000 0.267 133 E C -1.345 174.908 176.600 -0.577 0.000 0.893 133 E CA -0.343 55.687 56.400 -0.617 0.000 0.761 133 E CB 1.497 30.776 29.700 -0.702 0.000 1.133 133 E HN 0.590 nan 8.360 nan 0.000 0.409 134 E N 4.359 124.116 120.200 -0.739 0.000 2.055 134 E HA 0.135 4.486 4.350 0.002 0.000 0.274 134 E C -0.208 176.103 176.600 -0.483 0.000 0.949 134 E CA -0.254 55.769 56.400 -0.629 0.000 0.775 134 E CB 0.381 29.526 29.700 -0.924 0.000 1.097 134 E HN 0.579 nan 8.360 nan 0.000 0.404 135 R N 2.633 122.902 120.500 -0.385 0.000 2.600 135 R HA 0.343 4.684 4.340 0.002 0.000 0.392 135 R C 0.625 176.793 176.300 -0.220 0.000 1.032 135 R CA -0.078 55.780 56.100 -0.404 0.000 1.139 135 R CB 0.417 30.371 30.300 -0.576 0.000 1.400 135 R HN 0.395 nan 8.270 nan 0.000 0.566 136 G N 0.967 109.669 108.800 -0.163 0.000 3.434 136 G HA2 0.162 4.123 3.960 0.002 0.000 0.258 136 G HA3 0.162 4.123 3.960 0.002 0.000 0.258 136 G C -0.312 174.545 174.900 -0.071 0.000 1.128 136 G CA -0.331 44.718 45.100 -0.085 0.000 0.792 136 G HN 0.108 nan 8.290 nan 0.000 0.539 137 K N -0.321 120.033 120.400 -0.076 0.000 2.221 137 K HA 0.396 4.717 4.320 0.002 0.000 0.243 137 K C 1.353 177.933 176.600 -0.033 0.000 0.968 137 K CA -0.700 55.564 56.287 -0.038 0.000 0.846 137 K CB 2.473 34.969 32.500 -0.006 0.000 1.141 137 K HN -0.085 nan 8.250 nan 0.000 0.434 138 V N -1.529 118.376 119.914 -0.015 0.000 2.809 138 V HA -0.150 3.971 4.120 0.002 0.000 0.256 138 V C 0.355 176.457 176.094 0.012 0.000 1.080 138 V CA 1.025 63.320 62.300 -0.008 0.000 1.102 138 V CB -1.318 30.503 31.823 -0.003 0.000 0.705 138 V HN 0.891 nan 8.190 nan 0.000 0.475 139 Q N -2.263 117.553 119.800 0.028 0.000 2.687 139 Q HA 0.311 4.652 4.340 0.002 0.000 0.295 139 Q C -1.157 174.895 176.000 0.085 0.000 0.920 139 Q CA -0.391 55.446 55.803 0.057 0.000 0.766 139 Q CB 0.678 29.447 28.738 0.052 0.000 1.467 139 Q HN 0.099 nan 8.270 nan 0.000 0.415 140 D N -0.556 119.916 120.400 0.119 0.000 2.723 140 D HA -0.144 4.497 4.640 0.002 0.000 0.236 140 D C -0.571 175.893 176.300 0.274 0.000 1.138 140 D CA 0.819 54.918 54.000 0.164 0.000 0.676 140 D CB -1.735 39.136 40.800 0.118 0.000 1.069 140 D HN 0.587 nan 8.370 nan 0.000 0.430 141 c N 0.302 119.052 118.600 0.250 0.000 2.470 141 c HA 0.795 5.366 4.570 0.002 0.000 0.350 141 c C 0.453 174.808 174.090 0.443 0.000 1.341 141 c CA -0.389 56.072 56.329 0.220 0.000 2.440 141 c CB 0.242 42.788 42.510 0.059 0.000 2.295 141 c HN 0.417 nan 8.230 nan 0.000 0.645 142 F N -1.754 118.239 119.950 0.072 0.000 2.793 142 F HA 0.514 5.042 4.527 0.002 0.000 0.316 142 F C -1.901 173.915 175.800 0.026 0.000 1.147 142 F CA -1.525 56.556 58.000 0.135 0.000 0.930 142 F CB 0.213 39.279 39.000 0.112 0.000 1.277 142 F HN 0.457 nan 8.300 nan 0.000 0.443 143 Y N 2.404 122.781 120.300 0.128 0.000 2.330 143 Y HA 0.668 5.219 4.550 0.002 0.000 0.336 143 Y C -0.407 175.408 175.900 -0.142 0.000 1.036 143 Y CA -0.820 57.191 58.100 -0.149 0.000 1.125 143 Y CB 1.762 40.218 38.460 -0.007 0.000 1.194 143 Y HN 0.729 nan 8.280 nan 0.000 0.469 144 L N 4.829 125.854 121.223 -0.331 0.000 2.317 144 L HA 0.711 5.052 4.340 0.002 0.000 0.281 144 L C -1.709 174.751 176.870 -0.682 0.000 1.024 144 L CA -0.597 54.118 54.840 -0.207 0.000 0.810 144 L CB 0.314 42.368 42.059 -0.008 0.000 1.240 144 L HN 0.412 nan 8.230 nan 0.000 0.427 145 F N 1.844 121.729 119.950 -0.110 0.000 2.620 145 F HA 0.673 5.201 4.527 0.002 0.000 0.320 145 F C -0.180 175.503 175.800 -0.194 0.000 1.069 145 F CA -0.717 57.143 58.000 -0.234 0.000 0.953 145 F CB 1.860 40.706 39.000 -0.256 0.000 1.322 145 F HN 0.392 nan 8.300 nan 0.000 0.479 146 E N 1.392 121.574 120.200 -0.029 0.000 2.367 146 E HA 0.711 5.062 4.350 0.002 0.000 0.273 146 E C -1.330 175.269 176.600 -0.002 0.000 0.903 146 E CA -1.033 55.347 56.400 -0.033 0.000 0.764 146 E CB 3.489 33.152 29.700 -0.062 0.000 1.252 146 E HN 0.630 nan 8.360 nan 0.000 0.446 147 M N 1.177 120.791 119.600 0.024 0.000 2.643 147 M HA 0.318 4.799 4.480 0.002 0.000 0.276 147 M C -2.151 174.160 176.300 0.019 0.000 1.200 147 M CA -0.633 54.697 55.300 0.050 0.000 0.863 147 M CB 2.347 34.992 32.600 0.075 0.000 1.711 147 M HN 0.392 nan 8.290 nan 0.000 0.492 148 D N 1.572 121.984 120.400 0.021 0.000 2.228 148 D HA 0.702 5.343 4.640 0.002 0.000 0.247 148 D C -1.407 174.905 176.300 0.019 0.000 0.995 148 D CA 0.049 54.066 54.000 0.029 0.000 0.903 148 D CB 2.172 42.999 40.800 0.045 0.000 1.205 148 D HN 0.529 nan 8.370 nan 0.000 0.459 149 S N -0.757 114.962 115.700 0.032 0.000 2.560 149 S HA 0.162 4.633 4.470 0.002 0.000 0.283 149 S C 0.580 175.201 174.600 0.035 0.000 1.141 149 S CA -0.483 57.735 58.200 0.030 0.000 0.902 149 S CB 0.927 64.134 63.200 0.011 0.000 1.104 149 S HN 0.306 nan 8.310 nan 0.000 0.454 150 S N 4.056 119.777 115.700 0.035 0.000 2.474 150 S HA 0.029 4.500 4.470 0.002 0.000 0.235 150 S C 1.600 176.205 174.600 0.008 0.000 0.997 150 S CA 0.487 58.701 58.200 0.023 0.000 0.949 150 S CB -0.585 62.624 63.200 0.015 0.000 0.766 150 S HN 0.701 nan 8.310 nan 0.000 0.517 151 L N 0.600 121.828 121.223 0.008 0.000 2.376 151 L HA 0.150 4.491 4.340 0.002 0.000 0.219 151 L C 2.694 179.557 176.870 -0.012 0.000 1.133 151 L CA 0.832 55.669 54.840 -0.005 0.000 0.816 151 L CB -0.501 41.556 42.059 -0.002 0.000 0.933 151 L HN 0.474 nan 8.230 nan 0.000 0.449 152 A N -1.283 121.536 122.820 -0.001 0.000 2.218 152 A HA 0.046 4.367 4.320 0.002 0.000 0.209 152 A C 0.999 178.575 177.584 -0.015 0.000 1.168 152 A CA -0.204 51.828 52.037 -0.008 0.000 0.804 152 A CB -0.504 18.513 19.000 0.029 0.000 0.834 152 A HN 0.398 nan 8.150 nan 0.000 0.482 153 c N 1.310 119.906 118.600 -0.006 0.000 2.601 153 c HA 0.621 5.192 4.570 0.002 0.000 0.409 153 c C 0.960 175.034 174.090 -0.028 0.000 1.293 153 c CA 0.361 56.687 56.329 -0.006 0.000 2.101 153 c CB -0.405 42.107 42.510 0.002 0.000 2.639 153 c HN 0.774 nan 8.230 nan 0.000 0.592 154 S N 0.000 115.682 115.700 -0.030 0.000 2.498 154 S HA 0.000 4.471 4.470 0.002 0.000 0.327 154 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 154 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517