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 1ltg_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 P HA 0.177 nan 4.420 nan 0.000 0.263 2 P C 0.100 177.410 177.300 0.017 0.000 1.175 2 P CA 0.361 63.475 63.100 0.023 0.000 0.761 2 P CB 0.381 32.104 31.700 0.038 0.000 0.794 3 Q N 0.381 120.188 119.800 0.011 0.000 2.282 3 Q HA 0.111 4.451 4.340 -0.000 0.000 0.206 3 Q C 0.203 176.206 176.000 0.005 0.000 0.878 3 Q CA 0.397 56.205 55.803 0.007 0.000 0.944 3 Q CB 0.483 29.224 28.738 0.004 0.000 1.100 3 Q HN 0.672 nan 8.270 nan 0.000 0.509 4 T N -3.851 110.706 114.554 0.005 0.000 2.821 4 T HA 0.312 4.662 4.350 -0.000 0.000 0.306 4 T C 0.457 175.157 174.700 0.000 0.000 1.313 4 T CA -0.793 61.307 62.100 -0.000 0.000 1.012 4 T CB 0.781 69.646 68.868 -0.004 0.000 1.298 4 T HN 0.062 nan 8.240 nan 0.000 0.502 5 I N 0.733 121.298 120.570 -0.009 0.000 2.493 5 I HA -0.121 4.049 4.170 -0.000 0.000 0.254 5 I C 1.973 178.083 176.117 -0.013 0.000 1.160 5 I CA 1.536 62.827 61.300 -0.016 0.000 1.445 5 I CB -0.148 37.831 38.000 -0.034 0.000 1.086 5 I HN 0.869 nan 8.210 nan 0.000 0.433 6 T N -0.369 114.178 114.554 -0.012 0.000 2.896 6 T HA -0.168 4.182 4.350 -0.000 0.000 0.263 6 T C 1.704 176.405 174.700 0.002 0.000 1.050 6 T CA 1.341 63.435 62.100 -0.011 0.000 1.140 6 T CB -0.198 68.660 68.868 -0.016 0.000 0.877 6 T HN 0.470 nan 8.240 nan 0.000 0.457 7 E N 0.867 121.070 120.200 0.005 0.000 2.047 7 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 7 E C 2.142 178.759 176.600 0.028 0.000 0.987 7 E CA 0.688 57.094 56.400 0.011 0.000 0.799 7 E CB -0.186 29.519 29.700 0.008 0.000 0.752 7 E HN 0.413 nan 8.360 nan 0.000 0.449 8 L N 0.209 121.457 121.223 0.042 0.000 2.141 8 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 8 L C 2.473 179.427 176.870 0.140 0.000 1.094 8 L CA 1.081 55.974 54.840 0.088 0.000 0.763 8 L CB -0.145 41.958 42.059 0.073 0.000 0.908 8 L HN 0.363 nan 8.230 nan 0.000 0.437 9 c N -1.166 117.482 118.600 0.080 0.000 2.485 9 c HA -0.010 4.560 4.570 -0.000 0.000 0.278 9 c C 2.911 177.076 174.090 0.126 0.000 1.356 9 c CA 0.961 57.345 56.329 0.092 0.000 1.747 9 c CB -0.570 41.940 42.510 0.001 0.000 2.001 9 c HN 0.590 nan 8.230 nan 0.000 0.501 10 S N 1.004 116.743 115.700 0.065 0.000 2.469 10 S HA -0.147 4.323 4.470 -0.000 0.000 0.238 10 S C 1.328 175.936 174.600 0.013 0.000 0.998 10 S CA 1.365 59.588 58.200 0.038 0.000 0.957 10 S CB -0.488 62.719 63.200 0.012 0.000 0.764 10 S HN 0.919 nan 8.310 nan 0.000 0.514 11 E N -0.417 119.773 120.200 -0.017 0.000 2.403 11 E HA 0.098 4.448 4.350 -0.000 0.000 0.187 11 E C -0.539 175.831 176.600 -0.383 0.000 1.073 11 E CA -0.018 56.275 56.400 -0.178 0.000 0.888 11 E CB -0.056 29.508 29.700 -0.226 0.000 1.035 11 E HN 0.450 nan 8.360 nan 0.000 0.471 12 Y N 0.432 120.776 120.300 0.073 0.000 2.562 12 Y HA 0.413 4.963 4.550 0.000 0.000 0.343 12 Y C 0.010 175.982 175.900 0.121 0.000 1.025 12 Y CA -1.401 56.772 58.100 0.123 0.000 1.082 12 Y CB 1.601 40.187 38.460 0.209 0.000 1.264 12 Y HN -0.139 nan 8.280 nan 0.000 0.478 13 R N 1.426 122.096 120.500 0.283 0.000 2.312 13 R HA 0.312 4.652 4.340 -0.000 0.000 0.311 13 R C -0.773 175.683 176.300 0.261 0.000 1.004 13 R CA -0.164 56.052 56.100 0.194 0.000 0.902 13 R CB 0.055 30.428 30.300 0.122 0.000 1.073 13 R HN 0.943 nan 8.270 nan 0.000 0.457 14 N N 0.874 119.696 118.700 0.204 0.000 2.780 14 N HA -0.187 4.553 4.740 -0.000 0.000 0.247 14 N C -1.318 174.361 175.510 0.282 0.000 1.076 14 N CA 1.290 54.468 53.050 0.213 0.000 0.688 14 N CB -0.925 37.682 38.487 0.199 0.000 0.957 14 N HN 0.777 nan 8.380 nan 0.000 0.551 15 T N -3.047 111.629 114.554 0.203 0.000 2.942 15 T HA 0.673 5.023 4.350 -0.000 0.000 0.289 15 T C -0.487 174.247 174.700 0.057 0.000 1.044 15 T CA -0.796 61.368 62.100 0.106 0.000 1.023 15 T CB 2.990 71.894 68.868 0.060 0.000 1.123 15 T HN 0.207 nan 8.240 nan 0.000 0.512 16 Q N 0.986 120.799 119.800 0.022 0.000 2.284 16 Q HA 0.435 4.775 4.340 -0.000 0.000 0.269 16 Q C -1.291 174.697 176.000 -0.021 0.000 1.026 16 Q CA -0.894 54.907 55.803 -0.002 0.000 0.831 16 Q CB 1.897 30.650 28.738 0.026 0.000 1.322 16 Q HN 0.670 nan 8.270 nan 0.000 0.419 17 I N 3.395 123.921 120.570 -0.074 0.000 2.588 17 I HA 0.093 4.263 4.170 -0.000 0.000 0.283 17 I C -0.726 175.307 176.117 -0.140 0.000 1.119 17 I CA 0.426 61.682 61.300 -0.074 0.000 1.419 17 I CB 0.250 38.204 38.000 -0.076 0.000 1.394 17 I HN 0.674 nan 8.210 nan 0.000 0.562 18 Y N 3.394 123.628 120.300 -0.110 0.000 2.326 18 Y HA 0.222 4.772 4.550 0.000 0.000 0.329 18 Y C 0.375 176.195 175.900 -0.133 0.000 0.973 18 Y CA -0.615 57.426 58.100 -0.099 0.000 1.162 18 Y CB 1.813 40.202 38.460 -0.119 0.000 1.147 18 Y HN 0.433 nan 8.280 nan 0.000 0.456 19 T N 5.321 119.888 114.554 0.020 0.000 2.761 19 T HA 0.237 4.587 4.350 -0.000 0.000 0.296 19 T C 0.925 175.616 174.700 -0.015 0.000 0.934 19 T CA -0.167 61.923 62.100 -0.017 0.000 1.091 19 T CB 0.816 69.668 68.868 -0.026 0.000 0.896 19 T HN 0.478 nan 8.240 nan 0.000 0.515 20 I N 2.404 122.921 120.570 -0.089 0.000 3.132 20 I HA 0.163 4.333 4.170 -0.000 0.000 0.255 20 I C 1.395 177.450 176.117 -0.104 0.000 1.118 20 I CA 0.354 61.538 61.300 -0.192 0.000 1.463 20 I CB -1.296 36.467 38.000 -0.395 0.000 1.356 20 I HN 0.760 nan 8.210 nan 0.000 0.463 21 N N 1.917 120.579 118.700 -0.063 0.000 2.727 21 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 21 N C -0.676 174.845 175.510 0.017 0.000 1.048 21 N CA 0.705 53.746 53.050 -0.015 0.000 0.714 21 N CB -0.460 38.022 38.487 -0.009 0.000 0.959 21 N HN 0.458 nan 8.380 nan 0.000 0.544 22 D N -1.043 119.385 120.400 0.048 0.000 2.615 22 D HA 0.332 4.972 4.640 -0.000 0.000 0.267 22 D C -0.941 175.507 176.300 0.246 0.000 1.236 22 D CA -0.639 53.444 54.000 0.138 0.000 0.839 22 D CB 0.969 41.873 40.800 0.174 0.000 1.380 22 D HN 0.307 nan 8.370 nan 0.000 0.433 23 K N 0.554 121.091 120.400 0.229 0.000 2.102 23 K HA 0.522 4.842 4.320 -0.000 0.000 0.244 23 K C 0.014 176.755 176.600 0.234 0.000 1.021 23 K CA -0.643 55.765 56.287 0.201 0.000 0.913 23 K CB 0.869 33.424 32.500 0.092 0.000 1.062 23 K HN 0.368 nan 8.250 nan 0.000 0.485 24 I N 2.010 122.638 120.570 0.096 0.000 2.575 24 I HA -0.043 4.127 4.170 -0.000 0.000 0.285 24 I C 1.113 177.230 176.117 0.000 0.000 1.085 24 I CA -0.372 60.820 61.300 -0.179 0.000 1.403 24 I CB 1.097 39.075 38.000 -0.036 0.000 1.409 24 I HN 0.665 nan 8.210 nan 0.000 0.557 25 L N 5.476 126.641 121.223 -0.097 0.000 2.202 25 L HA 0.133 4.473 4.340 -0.000 0.000 0.205 25 L C 0.796 177.718 176.870 0.087 0.000 1.083 25 L CA 0.992 55.859 54.840 0.045 0.000 0.790 25 L CB 0.131 42.201 42.059 0.019 0.000 0.942 25 L HN 0.734 nan 8.230 nan 0.000 0.452 26 S N -1.996 113.664 115.700 -0.066 0.000 2.564 26 S HA 0.462 4.932 4.470 -0.000 0.000 0.274 26 S C -1.294 173.120 174.600 -0.310 0.000 1.124 26 S CA -0.613 57.494 58.200 -0.155 0.000 0.869 26 S CB 1.330 64.463 63.200 -0.110 0.000 1.105 26 S HN 0.159 nan 8.310 nan 0.000 0.472 27 Y N 1.179 121.103 120.300 -0.627 0.000 2.376 27 Y HA 0.667 5.216 4.550 -0.000 0.000 0.340 27 Y C -0.947 174.755 175.900 -0.330 0.000 0.965 27 Y CA -0.191 57.575 58.100 -0.556 0.000 1.078 27 Y CB 2.171 40.057 38.460 -0.957 0.000 1.193 27 Y HN 0.851 nan 8.280 nan 0.000 0.452 28 T N 6.470 120.648 114.554 -0.626 0.000 2.848 28 T HA 0.288 4.638 4.350 -0.000 0.000 0.285 28 T C -1.390 172.973 174.700 -0.562 0.000 0.995 28 T CA -0.764 61.077 62.100 -0.432 0.000 0.970 28 T CB 1.289 70.008 68.868 -0.249 0.000 0.976 28 T HN 0.688 nan 8.240 nan 0.000 0.441 29 E N 1.758 121.738 120.200 -0.366 0.000 2.222 29 E HA 0.589 4.939 4.350 -0.000 0.000 0.267 29 E C -1.217 175.316 176.600 -0.112 0.000 0.884 29 E CA -0.547 55.704 56.400 -0.247 0.000 0.764 29 E CB 1.497 31.149 29.700 -0.080 0.000 1.169 29 E HN 0.534 nan 8.360 nan 0.000 0.413 30 S N 3.515 119.162 115.700 -0.088 0.000 2.526 30 S HA 0.409 4.879 4.470 -0.000 0.000 0.293 30 S C -0.011 174.570 174.600 -0.031 0.000 1.092 30 S CA -0.647 57.521 58.200 -0.053 0.000 0.980 30 S CB 0.936 64.103 63.200 -0.055 0.000 1.048 30 S HN 0.655 nan 8.310 nan 0.000 0.483 31 M N 3.245 122.834 119.600 -0.019 0.000 2.416 31 M HA 0.624 5.104 4.480 -0.000 0.000 0.337 31 M C 0.285 176.579 176.300 -0.010 0.000 1.074 31 M CA -0.564 54.730 55.300 -0.010 0.000 0.968 31 M CB 0.431 33.029 32.600 -0.003 0.000 1.472 31 M HN 0.456 nan 8.290 nan 0.000 0.539 32 A N 1.498 124.309 122.820 -0.014 0.000 2.407 32 A HA 0.620 4.940 4.320 -0.000 0.000 0.248 32 A C 0.870 178.449 177.584 -0.010 0.000 1.082 32 A CA 0.039 52.069 52.037 -0.012 0.000 0.785 32 A CB -0.258 18.733 19.000 -0.015 0.000 1.020 32 A HN 0.622 nan 8.150 nan 0.000 0.489 33 G N 0.502 109.298 108.800 -0.007 0.000 2.150 33 G HA2 0.267 4.227 3.960 -0.000 0.000 0.250 33 G HA3 0.267 4.227 3.960 -0.000 0.000 0.250 33 G C 0.652 175.549 174.900 -0.005 0.000 1.179 33 G CA 0.676 45.773 45.100 -0.005 0.000 0.934 33 G HN 1.018 nan 8.290 nan 0.000 0.453 34 K N -0.034 120.364 120.400 -0.003 0.000 3.580 34 K HA -0.200 4.120 4.320 -0.000 0.000 0.288 34 K C 0.969 177.568 176.600 -0.003 0.000 1.160 34 K CA 1.605 57.892 56.287 -0.001 0.000 1.053 34 K CB -0.481 32.018 32.500 -0.001 0.000 1.362 34 K HN 0.395 nan 8.250 nan 0.000 0.436 35 R N 1.984 122.479 120.500 -0.008 0.000 4.017 35 R HA 0.140 4.480 4.340 -0.000 0.000 0.272 35 R C -0.957 175.333 176.300 -0.017 0.000 1.516 35 R CA 0.015 56.108 56.100 -0.012 0.000 1.519 35 R CB 0.254 30.543 30.300 -0.017 0.000 1.422 35 R HN 0.201 nan 8.270 nan 0.000 0.719 36 E N 2.456 122.648 120.200 -0.012 0.000 1.936 36 E HA 0.240 4.590 4.350 -0.000 0.000 0.267 36 E C 0.423 177.011 176.600 -0.020 0.000 1.076 36 E CA 0.001 56.392 56.400 -0.016 0.000 0.870 36 E CB 0.593 30.287 29.700 -0.010 0.000 1.093 36 E HN 0.330 nan 8.360 nan 0.000 0.411 37 M N -0.932 118.647 119.600 -0.036 0.000 2.721 37 M HA 0.643 5.122 4.480 -0.000 0.000 0.271 37 M C -1.467 174.778 176.300 -0.091 0.000 1.259 37 M CA -1.176 54.097 55.300 -0.044 0.000 0.835 37 M CB 1.543 34.124 32.600 -0.031 0.000 1.689 37 M HN 0.003 nan 8.290 nan 0.000 0.470 38 V N 1.861 121.711 119.914 -0.105 0.000 2.680 38 V HA 0.685 4.805 4.120 -0.000 0.000 0.309 38 V C -0.813 175.173 176.094 -0.181 0.000 1.052 38 V CA -0.583 61.590 62.300 -0.213 0.000 0.908 38 V CB 2.272 33.984 31.823 -0.185 0.000 1.001 38 V HN 0.741 nan 8.190 nan 0.000 0.431 39 I N 5.762 126.175 120.570 -0.262 0.000 2.498 39 I HA 0.600 4.770 4.170 -0.000 0.000 0.290 39 I C -0.616 175.372 176.117 -0.215 0.000 1.032 39 I CA -0.571 60.625 61.300 -0.174 0.000 1.073 39 I CB 1.882 39.792 38.000 -0.150 0.000 1.251 39 I HN 0.556 nan 8.210 nan 0.000 0.426 40 I N 2.350 122.850 120.570 -0.116 0.000 2.689 40 I HA 0.875 5.045 4.170 -0.000 0.000 0.299 40 I C -0.377 175.643 176.117 -0.162 0.000 1.059 40 I CA -0.349 60.856 61.300 -0.159 0.000 1.055 40 I CB 2.445 40.376 38.000 -0.116 0.000 1.243 40 I HN 0.620 nan 8.210 nan 0.000 0.425 41 T N 0.494 114.862 114.554 -0.310 0.000 2.883 41 T HA 0.732 5.082 4.350 -0.000 0.000 0.296 41 T C -0.973 173.430 174.700 -0.496 0.000 1.117 41 T CA -0.583 61.377 62.100 -0.233 0.000 1.006 41 T CB 1.803 70.596 68.868 -0.124 0.000 1.191 41 T HN 0.501 nan 8.240 nan 0.000 0.508 42 F N 0.201 120.175 119.950 0.040 0.000 2.631 42 F HA 0.548 5.075 4.527 0.000 0.000 0.328 42 F C 1.477 177.298 175.800 0.036 0.000 1.067 42 F CA -1.420 56.618 58.000 0.064 0.000 0.969 42 F CB 2.189 41.245 39.000 0.093 0.000 1.332 42 F HN 0.805 nan 8.300 nan 0.000 0.490 43 K N -1.242 119.301 120.400 0.239 0.000 2.486 43 K HA -0.009 4.311 4.320 -0.000 0.000 0.194 43 K C 1.215 177.886 176.600 0.118 0.000 1.033 43 K CA 1.267 57.635 56.287 0.136 0.000 1.004 43 K CB -0.288 32.278 32.500 0.111 0.000 0.798 43 K HN 0.538 nan 8.250 nan 0.000 0.495 44 S N 0.375 116.162 115.700 0.145 0.000 2.400 44 S HA -0.026 4.444 4.470 -0.000 0.000 0.232 44 S C 1.765 176.407 174.600 0.070 0.000 1.025 44 S CA 0.779 59.038 58.200 0.098 0.000 0.993 44 S CB -0.619 62.640 63.200 0.097 0.000 0.808 44 S HN 0.685 nan 8.310 nan 0.000 0.478 45 G N 0.406 109.250 108.800 0.073 0.000 2.205 45 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.180 45 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.180 45 G C -0.326 174.565 174.900 -0.015 0.000 1.004 45 G CA -0.205 44.911 45.100 0.026 0.000 0.670 45 G HN 0.537 nan 8.290 nan 0.000 0.496 46 E N 0.899 121.095 120.200 -0.007 0.000 2.354 46 E HA 0.552 4.902 4.350 -0.000 0.000 0.269 46 E C -0.201 176.241 176.600 -0.263 0.000 1.036 46 E CA 0.421 56.708 56.400 -0.189 0.000 0.876 46 E CB 1.021 30.596 29.700 -0.208 0.000 1.009 46 E HN 0.095 nan 8.360 nan 0.000 0.416 47 T N 2.412 116.626 114.554 -0.567 0.000 2.876 47 T HA 0.594 4.944 4.350 -0.000 0.000 0.289 47 T C -1.219 173.045 174.700 -0.727 0.000 1.014 47 T CA -0.589 61.252 62.100 -0.432 0.000 0.986 47 T CB 0.506 69.230 68.868 -0.239 0.000 1.021 47 T HN 0.229 nan 8.240 nan 0.000 0.458 48 F N 1.164 121.112 119.950 -0.003 0.000 2.643 48 F HA 0.626 5.153 4.527 -0.000 0.000 0.314 48 F C -0.114 175.676 175.800 -0.017 0.000 1.096 48 F CA -1.014 56.982 58.000 -0.006 0.000 0.953 48 F CB 2.081 41.091 39.000 0.017 0.000 1.345 48 F HN 0.519 nan 8.300 nan 0.000 0.468 49 Q N -0.213 119.710 119.800 0.204 0.000 2.501 49 Q HA 0.848 5.188 4.340 -0.000 0.000 0.288 49 Q C -2.264 173.799 176.000 0.105 0.000 1.051 49 Q CA -1.130 54.731 55.803 0.096 0.000 0.788 49 Q CB 2.686 31.462 28.738 0.062 0.000 1.469 49 Q HN 0.416 nan 8.270 nan 0.000 0.416 50 V N 1.743 121.691 119.914 0.058 0.000 2.384 50 V HA 0.233 4.353 4.120 -0.000 0.000 0.287 50 V C -0.344 175.786 176.094 0.060 0.000 1.020 50 V CA -0.625 61.715 62.300 0.066 0.000 0.850 50 V CB 1.379 33.220 31.823 0.031 0.000 0.987 50 V HN 0.761 nan 8.190 nan 0.000 0.436 51 E N 2.728 122.993 120.200 0.107 0.000 2.442 51 E HA 0.100 4.450 4.350 -0.000 0.000 0.262 51 E C -0.331 176.296 176.600 0.046 0.000 1.004 51 E CA -0.254 56.210 56.400 0.107 0.000 0.928 51 E CB 1.023 30.844 29.700 0.201 0.000 0.937 51 E HN 0.460 nan 8.360 nan 0.000 0.446 52 V N 5.351 125.295 119.914 0.050 0.000 2.557 52 V HA -0.027 4.093 4.120 -0.000 0.000 0.301 52 V C -1.947 174.172 176.094 0.043 0.000 1.026 52 V CA -0.858 61.460 62.300 0.030 0.000 1.137 52 V CB -0.040 31.803 31.823 0.034 0.000 0.917 52 V HN 0.592 nan 8.190 nan 0.000 0.484 53 P HA 0.436 nan 4.420 nan 0.000 0.271 53 P C 0.330 177.682 177.300 0.086 0.000 1.220 53 P CA 0.558 63.622 63.100 -0.060 0.000 0.768 53 P CB 0.911 32.559 31.700 -0.087 0.000 0.848 54 G N 0.476 109.435 108.800 0.264 0.000 2.500 54 G HA2 0.228 4.188 3.960 -0.000 0.000 0.299 54 G HA3 0.228 4.188 3.960 -0.000 0.000 0.299 54 G C 0.731 175.724 174.900 0.156 0.000 1.242 54 G CA -0.198 45.005 45.100 0.171 0.000 0.859 54 G HN 0.225 nan 8.290 nan 0.000 0.481 55 S N 0.085 115.794 115.700 0.014 0.000 2.389 55 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 55 S C 1.143 175.662 174.600 -0.135 0.000 1.048 55 S CA 1.469 59.638 58.200 -0.052 0.000 1.117 55 S CB -0.236 62.929 63.200 -0.058 0.000 1.020 55 S HN 0.474 nan 8.310 nan 0.000 0.430 56 Q N 1.929 121.556 119.800 -0.288 0.000 3.135 56 Q HA 0.324 4.664 4.340 -0.000 0.000 0.344 56 Q C -1.185 174.536 176.000 -0.465 0.000 1.321 56 Q CA 0.253 55.872 55.803 -0.307 0.000 1.050 56 Q CB -0.073 28.496 28.738 -0.282 0.000 1.498 56 Q HN 0.644 nan 8.270 nan 0.000 0.503 57 H N -0.262 118.762 119.070 -0.077 0.000 2.667 57 H HA 0.364 4.920 4.556 0.000 0.000 0.353 57 H C 0.099 175.409 175.328 -0.031 0.000 1.072 57 H CA -0.882 55.127 56.048 -0.065 0.000 1.214 57 H CB 1.516 31.250 29.762 -0.046 0.000 1.600 57 H HN 0.146 nan 8.280 nan 0.000 0.527 58 I N 1.844 122.476 120.570 0.103 0.000 2.836 58 I HA -0.087 4.083 4.170 -0.000 0.000 0.285 58 I C 1.145 177.307 176.117 0.074 0.000 1.174 58 I CA 0.090 61.432 61.300 0.070 0.000 1.405 58 I CB 0.554 38.593 38.000 0.065 0.000 1.385 58 I HN 0.784 nan 8.210 nan 0.000 0.594 59 D N 2.402 122.832 120.400 0.050 0.000 2.264 59 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 59 D C 1.934 178.252 176.300 0.029 0.000 0.966 59 D CA 1.364 55.386 54.000 0.036 0.000 0.864 59 D CB 0.255 41.071 40.800 0.028 0.000 0.933 59 D HN 0.687 nan 8.370 nan 0.000 0.499 60 S N 0.731 116.453 115.700 0.036 0.000 2.371 60 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 60 S C 1.928 176.546 174.600 0.030 0.000 1.029 60 S CA 0.483 58.703 58.200 0.032 0.000 0.978 60 S CB -0.368 62.856 63.200 0.041 0.000 0.833 60 S HN 0.228 nan 8.310 nan 0.000 0.466 61 Q N 1.293 121.118 119.800 0.041 0.000 2.181 61 Q HA -0.090 4.250 4.340 -0.000 0.000 0.205 61 Q C 2.155 178.142 176.000 -0.022 0.000 0.980 61 Q CA 1.284 57.105 55.803 0.031 0.000 0.862 61 Q CB -0.267 28.511 28.738 0.066 0.000 0.905 61 Q HN 0.620 nan 8.270 nan 0.000 0.429 62 K N 0.731 121.116 120.400 -0.026 0.000 2.063 62 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 62 K C 2.137 178.716 176.600 -0.036 0.000 1.048 62 K CA 1.059 57.314 56.287 -0.053 0.000 0.928 62 K CB -0.107 32.378 32.500 -0.024 0.000 0.713 62 K HN 0.043 nan 8.250 nan 0.000 0.442 63 K N 1.155 121.547 120.400 -0.013 0.000 2.057 63 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 63 K C 2.023 178.621 176.600 -0.005 0.000 1.050 63 K CA 1.446 57.730 56.287 -0.005 0.000 0.935 63 K CB -0.077 32.426 32.500 0.004 0.000 0.715 63 K HN 0.104 nan 8.250 nan 0.000 0.439 64 A N 1.569 124.388 122.820 -0.002 0.000 1.930 64 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 64 A C 2.201 179.783 177.584 -0.004 0.000 1.175 64 A CA 1.032 53.071 52.037 0.003 0.000 0.627 64 A CB -0.426 18.583 19.000 0.015 0.000 0.815 64 A HN 0.334 nan 8.150 nan 0.000 0.443 65 I N -0.139 120.417 120.570 -0.024 0.000 2.163 65 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 65 I C 2.414 178.521 176.117 -0.016 0.000 1.085 65 I CA 1.415 62.695 61.300 -0.032 0.000 1.347 65 I CB -0.376 37.564 38.000 -0.100 0.000 1.044 65 I HN 0.302 nan 8.210 nan 0.000 0.408 66 E N 0.475 120.666 120.200 -0.016 0.000 2.118 66 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 66 E C 2.153 178.758 176.600 0.009 0.000 0.992 66 E CA 1.095 57.494 56.400 -0.002 0.000 0.804 66 E CB -0.405 29.293 29.700 -0.002 0.000 0.741 66 E HN 0.464 nan 8.360 nan 0.000 0.458 67 R N -0.022 120.482 120.500 0.008 0.000 2.092 67 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 67 R C 2.275 178.586 176.300 0.018 0.000 1.119 67 R CA 1.204 57.311 56.100 0.012 0.000 0.970 67 R CB -0.118 30.187 30.300 0.009 0.000 0.864 67 R HN 0.030 nan 8.270 nan 0.000 0.440 68 M N 1.223 120.832 119.600 0.016 0.000 2.086 68 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 68 M C 1.617 177.941 176.300 0.041 0.000 1.067 68 M CA 1.880 57.193 55.300 0.021 0.000 1.116 68 M CB -0.135 32.473 32.600 0.014 0.000 1.348 68 M HN -0.032 nan 8.290 nan 0.000 0.407 69 K N -0.023 120.404 120.400 0.045 0.000 2.103 69 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 69 K C 1.646 178.308 176.600 0.104 0.000 1.048 69 K CA 1.645 57.980 56.287 0.079 0.000 0.930 69 K CB -0.352 32.183 32.500 0.058 0.000 0.716 69 K HN 0.402 nan 8.250 nan 0.000 0.444 70 D N -0.166 120.273 120.400 0.064 0.000 2.117 70 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 70 D C 1.831 178.157 176.300 0.043 0.000 0.982 70 D CA 1.334 55.363 54.000 0.049 0.000 0.828 70 D CB -0.332 40.486 40.800 0.029 0.000 0.967 70 D HN 0.152 nan 8.370 nan 0.000 0.464 71 T N 1.168 115.747 114.554 0.042 0.000 2.821 71 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 71 T C 2.200 176.938 174.700 0.064 0.000 1.046 71 T CA 0.498 62.622 62.100 0.039 0.000 1.139 71 T CB -0.146 68.739 68.868 0.030 0.000 0.871 71 T HN 0.115 nan 8.240 nan 0.000 0.454 72 L N 0.326 121.607 121.223 0.097 0.000 2.156 72 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 72 L C 2.810 179.781 176.870 0.170 0.000 1.095 72 L CA 0.913 55.841 54.840 0.147 0.000 0.770 72 L CB -0.395 41.765 42.059 0.169 0.000 0.914 72 L HN 0.146 nan 8.230 nan 0.000 0.439 73 R N 0.447 121.014 120.500 0.112 0.000 2.066 73 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 73 R C 2.279 178.539 176.300 -0.067 0.000 1.131 73 R CA 1.621 57.649 56.100 -0.120 0.000 0.955 73 R CB -0.173 30.047 30.300 -0.133 0.000 0.851 73 R HN 0.196 nan 8.270 nan 0.000 0.432 74 I N 0.585 121.143 120.570 -0.019 0.000 2.406 74 I HA -0.149 4.021 4.170 -0.000 0.000 0.249 74 I C 1.651 177.761 176.117 -0.011 0.000 1.122 74 I CA 1.614 62.899 61.300 -0.025 0.000 1.431 74 I CB -0.238 37.753 38.000 -0.015 0.000 1.087 74 I HN 0.140 nan 8.210 nan 0.000 0.424 75 T N 0.074 114.644 114.554 0.025 0.000 2.665 75 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 75 T C 1.736 176.459 174.700 0.039 0.000 1.035 75 T CA 2.301 64.424 62.100 0.039 0.000 1.151 75 T CB -0.666 68.245 68.868 0.072 0.000 0.862 75 T HN 0.486 nan 8.240 nan 0.000 0.438 76 Y N 1.811 122.085 120.300 -0.044 0.000 2.097 76 Y HA -0.106 4.444 4.550 -0.000 0.000 0.282 76 Y C 2.072 177.921 175.900 -0.086 0.000 1.152 76 Y CA 1.200 59.260 58.100 -0.066 0.000 1.136 76 Y CB -0.671 37.726 38.460 -0.104 0.000 0.975 76 Y HN 0.133 nan 8.280 nan 0.000 0.498 77 L N -0.415 120.643 121.223 -0.275 0.000 2.083 77 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 77 L C 2.258 178.975 176.870 -0.257 0.000 1.083 77 L CA 1.947 56.591 54.840 -0.326 0.000 0.752 77 L CB -1.003 40.966 42.059 -0.151 0.000 0.899 77 L HN 0.396 nan 8.230 nan 0.000 0.433 78 T N -4.318 110.136 114.554 -0.167 0.000 3.129 78 T HA 0.047 4.397 4.350 -0.000 0.000 0.251 78 T C 0.672 175.305 174.700 -0.112 0.000 1.117 78 T CA -0.065 61.966 62.100 -0.115 0.000 1.034 78 T CB -0.106 68.722 68.868 -0.067 0.000 0.968 78 T HN 0.386 nan 8.240 nan 0.000 0.526 79 E N 0.898 121.005 120.200 -0.156 0.000 2.586 79 E HA -0.155 4.195 4.350 -0.000 0.000 0.259 79 E C -0.676 175.902 176.600 -0.036 0.000 1.107 79 E CA 0.455 56.789 56.400 -0.110 0.000 0.754 79 E CB -2.282 27.358 29.700 -0.100 0.000 1.335 79 E HN 0.554 nan 8.360 nan 0.000 0.411 80 T N 1.156 115.700 114.554 -0.018 0.000 2.930 80 T HA 0.117 4.467 4.350 -0.000 0.000 0.306 80 T C 0.517 175.242 174.700 0.041 0.000 1.045 80 T CA -0.057 62.048 62.100 0.008 0.000 1.134 80 T CB 0.747 69.620 68.868 0.008 0.000 0.961 80 T HN 0.064 nan 8.240 nan 0.000 0.545 81 K N 2.662 123.089 120.400 0.044 0.000 2.349 81 K HA 0.245 4.565 4.320 -0.000 0.000 0.288 81 K C -0.113 176.531 176.600 0.073 0.000 1.058 81 K CA -0.328 56.001 56.287 0.070 0.000 0.953 81 K CB 0.399 32.929 32.500 0.049 0.000 0.997 81 K HN 0.441 nan 8.250 nan 0.000 0.477 82 I N 2.696 123.334 120.570 0.114 0.000 2.588 82 I HA -0.118 4.052 4.170 -0.000 0.000 0.283 82 I C 1.331 177.452 176.117 0.007 0.000 1.119 82 I CA 0.449 61.790 61.300 0.068 0.000 1.419 82 I CB 0.731 38.795 38.000 0.106 0.000 1.394 82 I HN 0.675 nan 8.210 nan 0.000 0.562 83 D N 4.889 125.281 120.400 -0.013 0.000 2.165 83 D HA 0.091 4.731 4.640 -0.000 0.000 0.213 83 D C 0.181 176.449 176.300 -0.054 0.000 0.983 83 D CA 1.419 55.402 54.000 -0.028 0.000 0.881 83 D CB 0.434 41.222 40.800 -0.020 0.000 1.028 83 D HN 0.417 nan 8.370 nan 0.000 0.457 84 K N -0.601 119.762 120.400 -0.062 0.000 2.444 84 K HA 0.624 4.944 4.320 -0.000 0.000 0.252 84 K C -1.090 175.442 176.600 -0.114 0.000 0.993 84 K CA -0.789 55.452 56.287 -0.077 0.000 0.847 84 K CB 2.595 35.060 32.500 -0.058 0.000 1.340 84 K HN 0.010 nan 8.250 nan 0.000 0.446 85 L N 0.751 121.890 121.223 -0.140 0.000 2.401 85 L HA 0.489 4.829 4.340 -0.000 0.000 0.266 85 L C -0.962 175.812 176.870 -0.160 0.000 0.991 85 L CA -1.071 53.640 54.840 -0.215 0.000 0.818 85 L CB 2.080 43.881 42.059 -0.429 0.000 1.321 85 L HN 0.687 nan 8.230 nan 0.000 0.413 86 c N 4.315 122.797 118.600 -0.197 0.000 2.303 86 c HA 0.856 5.426 4.570 -0.000 0.000 0.326 86 c C -0.033 173.873 174.090 -0.306 0.000 1.285 86 c CA -0.385 55.826 56.329 -0.197 0.000 1.675 86 c CB 0.247 42.636 42.510 -0.203 0.000 2.289 86 c HN 0.631 nan 8.230 nan 0.000 0.512 87 V N 3.690 123.468 119.914 -0.227 0.000 3.040 87 V HA 0.699 4.819 4.120 -0.000 0.000 0.312 87 V C -0.993 174.994 176.094 -0.178 0.000 1.115 87 V CA -0.799 61.366 62.300 -0.226 0.000 0.998 87 V CB 1.807 33.643 31.823 0.021 0.000 1.042 87 V HN 0.907 nan 8.190 nan 0.000 0.433 88 W N 4.040 125.397 121.300 0.096 0.000 2.318 88 W HA 0.315 4.974 4.660 -0.000 0.000 0.362 88 W C 0.789 177.374 176.519 0.110 0.000 0.978 88 W CA -0.541 56.855 57.345 0.086 0.000 1.509 88 W CB 0.566 30.060 29.460 0.056 0.000 1.437 88 W HN 1.022 nan 8.180 nan 0.000 0.361 89 N N 0.777 119.647 118.700 0.283 0.000 2.617 89 N HA -0.215 4.525 4.740 -0.000 0.000 0.198 89 N C 0.345 175.965 175.510 0.183 0.000 1.317 89 N CA 0.432 53.618 53.050 0.228 0.000 0.892 89 N CB -0.812 37.789 38.487 0.191 0.000 1.041 89 N HN 0.543 nan 8.380 nan 0.000 0.450 90 N N -1.525 117.292 118.700 0.194 0.000 2.275 90 N HA 0.139 4.879 4.740 -0.000 0.000 0.236 90 N C -0.632 174.936 175.510 0.097 0.000 1.154 90 N CA -0.635 52.488 53.050 0.122 0.000 0.866 90 N CB 0.377 38.923 38.487 0.098 0.000 1.093 90 N HN -0.036 nan 8.380 nan 0.000 0.515 91 K N -0.596 119.881 120.400 0.128 0.000 2.477 91 K HA 0.437 4.757 4.320 -0.000 0.000 0.255 91 K C -1.432 175.225 176.600 0.095 0.000 0.952 91 K CA -0.664 55.684 56.287 0.101 0.000 0.826 91 K CB 2.404 34.982 32.500 0.130 0.000 1.331 91 K HN -0.081 nan 8.250 nan 0.000 0.437 92 T N 3.196 117.786 114.554 0.060 0.000 2.847 92 T HA 0.379 4.729 4.350 -0.000 0.000 0.291 92 T C -2.386 172.326 174.700 0.020 0.000 0.998 92 T CA -1.348 60.773 62.100 0.035 0.000 0.967 92 T CB 1.178 70.058 68.868 0.021 0.000 0.954 92 T HN 0.422 nan 8.240 nan 0.000 0.441 93 P HA 0.172 nan 4.420 nan 0.000 0.271 93 P C -0.137 177.204 177.300 0.067 0.000 1.244 93 P CA -0.457 62.637 63.100 -0.009 0.000 0.793 93 P CB 0.628 32.294 31.700 -0.058 0.000 0.984 94 N N -0.760 117.999 118.700 0.099 0.000 2.482 94 N HA 0.177 4.917 4.740 -0.000 0.000 0.260 94 N C -0.129 175.557 175.510 0.293 0.000 1.236 94 N CA -0.241 52.947 53.050 0.231 0.000 0.938 94 N CB 0.377 39.049 38.487 0.308 0.000 1.128 94 N HN 0.348 nan 8.380 nan 0.000 0.448 95 S N 0.915 116.799 115.700 0.307 0.000 2.654 95 S HA 0.429 4.899 4.470 -0.000 0.000 0.283 95 S C 0.125 174.804 174.600 0.133 0.000 1.180 95 S CA -0.676 57.707 58.200 0.305 0.000 1.021 95 S CB 1.058 64.571 63.200 0.522 0.000 1.018 95 S HN 0.315 nan 8.310 nan 0.000 0.532 96 I N 1.676 122.271 120.570 0.041 0.000 2.353 96 I HA 0.352 4.522 4.170 -0.000 0.000 0.293 96 I C 0.883 176.774 176.117 -0.378 0.000 0.992 96 I CA -0.383 60.810 61.300 -0.179 0.000 1.268 96 I CB 1.564 39.500 38.000 -0.105 0.000 1.387 96 I HN 0.840 nan 8.210 nan 0.000 0.478 97 A N 5.058 127.464 122.820 -0.690 0.000 2.013 97 A HA 0.737 5.057 4.320 -0.000 0.000 0.204 97 A C 0.728 178.074 177.584 -0.396 0.000 1.262 97 A CA 0.598 52.115 52.037 -0.867 0.000 0.800 97 A CB 0.325 18.545 19.000 -1.299 0.000 0.909 97 A HN 0.742 nan 8.150 nan 0.000 0.472 98 A N -1.113 121.527 122.820 -0.299 0.000 2.610 98 A HA 0.692 5.012 4.320 -0.000 0.000 0.291 98 A C -1.414 176.080 177.584 -0.150 0.000 1.086 98 A CA -0.266 51.667 52.037 -0.172 0.000 0.677 98 A CB 0.753 19.673 19.000 -0.133 0.000 1.278 98 A HN 0.528 nan 8.150 nan 0.000 0.414 99 I N 0.964 121.476 120.570 -0.096 0.000 2.686 99 I HA 0.645 4.815 4.170 -0.000 0.000 0.295 99 I C -0.630 175.456 176.117 -0.052 0.000 1.114 99 I CA -0.340 60.912 61.300 -0.080 0.000 1.038 99 I CB 2.384 40.352 38.000 -0.053 0.000 1.238 99 I HN 0.950 nan 8.210 nan 0.000 0.420 100 S N 6.548 122.220 115.700 -0.046 0.000 2.548 100 S HA 0.826 5.296 4.470 -0.000 0.000 0.286 100 S C -0.918 173.672 174.600 -0.017 0.000 1.098 100 S CA -0.876 57.307 58.200 -0.028 0.000 0.930 100 S CB 2.384 65.566 63.200 -0.030 0.000 1.070 100 S HN 0.573 nan 8.310 nan 0.000 0.480 101 M N 1.746 121.342 119.600 -0.007 0.000 2.457 101 M HA 0.562 5.042 4.480 -0.000 0.000 0.300 101 M C -0.814 175.485 176.300 -0.001 0.000 1.141 101 M CA -0.330 54.971 55.300 0.002 0.000 0.901 101 M CB 2.731 35.337 32.600 0.009 0.000 1.687 101 M HN 0.793 nan 8.290 nan 0.000 0.449 102 K N 2.499 122.899 120.400 0.000 0.000 2.371 102 K HA 0.526 4.846 4.320 -0.000 0.000 0.251 102 K C -0.647 175.954 176.600 0.001 0.000 0.934 102 K CA -0.559 55.727 56.287 -0.001 0.000 0.798 102 K CB 1.433 33.931 32.500 -0.004 0.000 1.204 102 K HN 0.972 nan 8.250 nan 0.000 0.427 103 N N 0.000 118.700 118.700 -0.000 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 103 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667