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 1s5e_1_J DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLCA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLCVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.704 174.700 0.006 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.874 68.868 0.009 0.000 0.612 2 P HA 0.390 nan 4.420 nan 0.000 0.274 2 P C -0.136 177.168 177.300 0.007 0.000 1.231 2 P CA -0.378 62.727 63.100 0.009 0.000 0.790 2 P CB 1.089 32.800 31.700 0.018 0.000 0.951 3 Q N 0.491 120.293 119.800 0.002 0.000 2.217 3 Q HA 0.114 4.454 4.340 0.000 0.000 0.217 3 Q C -0.085 175.913 176.000 -0.002 0.000 0.844 3 Q CA 0.006 55.810 55.803 0.000 0.000 0.957 3 Q CB 0.279 29.016 28.738 -0.001 0.000 1.127 3 Q HN 0.665 nan 8.270 nan 0.000 0.503 4 N N -1.692 117.006 118.700 -0.004 0.000 3.020 4 N HA 0.171 4.911 4.740 0.000 0.000 0.248 4 N C -0.108 175.395 175.510 -0.012 0.000 1.480 4 N CA -0.718 52.326 53.050 -0.009 0.000 0.874 4 N CB 0.278 38.758 38.487 -0.012 0.000 1.433 4 N HN -0.091 nan 8.380 nan 0.000 0.530 5 I N -0.593 119.963 120.570 -0.023 0.000 2.546 5 I HA -0.148 4.022 4.170 0.000 0.000 0.255 5 I C 0.860 176.955 176.117 -0.037 0.000 1.163 5 I CA 1.302 62.581 61.300 -0.035 0.000 1.457 5 I CB -0.060 37.909 38.000 -0.051 0.000 1.092 5 I HN 0.720 nan 8.210 nan 0.000 0.434 6 T N 0.327 114.861 114.554 -0.032 0.000 2.857 6 T HA -0.130 4.221 4.350 0.000 0.000 0.266 6 T C 1.405 176.094 174.700 -0.018 0.000 1.048 6 T CA 1.405 63.485 62.100 -0.033 0.000 1.139 6 T CB -0.221 68.627 68.868 -0.032 0.000 0.874 6 T HN 0.343 nan 8.240 nan 0.000 0.455 7 D N 0.980 121.373 120.400 -0.010 0.000 2.144 7 D HA -0.021 4.619 4.640 0.000 0.000 0.200 7 D C 1.989 178.297 176.300 0.014 0.000 0.978 7 D CA 0.457 54.456 54.000 -0.002 0.000 0.833 7 D CB -0.393 40.405 40.800 -0.003 0.000 0.961 7 D HN 0.208 nan 8.370 nan 0.000 0.470 8 L N 0.267 121.505 121.223 0.024 0.000 2.027 8 L HA -0.116 4.224 4.340 0.000 0.000 0.206 8 L C 2.350 179.299 176.870 0.132 0.000 1.074 8 L CA 1.588 56.472 54.840 0.073 0.000 0.745 8 L CB -0.802 41.289 42.059 0.053 0.000 0.898 8 L HN 0.149 nan 8.230 nan 0.000 0.433 9 C N 0.028 119.359 119.300 0.051 0.000 2.425 9 C HA -0.072 4.388 4.460 0.000 0.000 0.277 9 C C 2.938 177.982 174.990 0.090 0.000 1.280 9 C CA 0.810 59.850 59.018 0.037 0.000 1.744 9 C CB -1.524 26.179 27.740 -0.062 0.000 1.989 9 C HN 0.688 nan 8.230 nan 0.000 0.491 10 A N -0.148 122.696 122.820 0.041 0.000 2.172 10 A HA -0.094 4.226 4.320 0.000 0.000 0.216 10 A C 1.929 179.521 177.584 0.014 0.000 1.154 10 A CA 1.388 53.437 52.037 0.020 0.000 0.701 10 A CB -0.590 18.409 19.000 -0.002 0.000 0.789 10 A HN 0.830 nan 8.150 nan 0.000 0.465 11 E N -1.661 118.536 120.200 -0.005 0.000 2.481 11 E HA 0.008 4.358 4.350 0.000 0.000 0.195 11 E C -0.819 175.549 176.600 -0.387 0.000 1.047 11 E CA 0.174 56.452 56.400 -0.203 0.000 0.867 11 E CB 0.024 29.525 29.700 -0.331 0.000 0.858 11 E HN 0.776 nan 8.360 nan 0.000 0.513 12 Y N -1.259 119.064 120.300 0.039 0.000 2.468 12 Y HA 0.187 4.737 4.550 0.000 0.000 0.342 12 Y C 0.930 176.891 175.900 0.101 0.000 1.021 12 Y CA -0.876 57.279 58.100 0.091 0.000 1.079 12 Y CB 1.079 39.594 38.460 0.091 0.000 1.226 12 Y HN -0.115 nan 8.280 nan 0.000 0.460 13 H N 1.547 120.728 119.070 0.185 0.000 2.436 13 H HA -0.018 4.538 4.556 0.000 0.000 0.294 13 H C 0.477 175.879 175.328 0.123 0.000 1.048 13 H CA 1.812 57.929 56.048 0.116 0.000 1.353 13 H CB 0.344 30.161 29.762 0.092 0.000 1.414 13 H HN 0.766 nan 8.280 nan 0.000 0.536 14 N N 0.046 118.864 118.700 0.197 0.000 2.376 14 N HA 0.039 4.779 4.740 0.000 0.000 0.249 14 N C -0.667 174.901 175.510 0.096 0.000 1.140 14 N CA 0.160 53.289 53.050 0.132 0.000 0.870 14 N CB 0.628 39.274 38.487 0.265 0.000 1.124 14 N HN 0.154 nan 8.380 nan 0.000 0.505 15 T N -2.084 112.458 114.554 -0.019 0.000 2.916 15 T HA 0.469 4.819 4.350 0.000 0.000 0.292 15 T C -0.821 173.785 174.700 -0.157 0.000 1.064 15 T CA -0.768 61.240 62.100 -0.153 0.000 1.011 15 T CB 2.304 71.009 68.868 -0.270 0.000 1.152 15 T HN 0.363 nan 8.240 nan 0.000 0.510 16 Q N 0.542 120.222 119.800 -0.200 0.000 2.511 16 Q HA 0.623 4.963 4.340 0.000 0.000 0.289 16 Q C -1.598 174.273 176.000 -0.215 0.000 1.021 16 Q CA -1.256 54.427 55.803 -0.199 0.000 0.785 16 Q CB 1.590 30.190 28.738 -0.231 0.000 1.472 16 Q HN 0.558 nan 8.270 nan 0.000 0.411 17 I N 2.048 122.492 120.570 -0.210 0.000 2.396 17 I HA 0.332 4.502 4.170 0.000 0.000 0.292 17 I C -0.224 175.732 176.117 -0.268 0.000 0.999 17 I CA -0.352 60.840 61.300 -0.181 0.000 1.310 17 I CB 0.970 38.895 38.000 -0.125 0.000 1.404 17 I HN 0.652 nan 8.210 nan 0.000 0.496 18 H N 4.084 123.110 119.070 -0.073 0.000 2.466 18 H HA 0.341 4.897 4.556 0.000 0.000 0.338 18 H C -0.513 174.746 175.328 -0.115 0.000 1.091 18 H CA -0.364 55.656 56.048 -0.046 0.000 1.207 18 H CB 1.889 31.656 29.762 0.007 0.000 1.466 18 H HN 0.403 nan 8.280 nan 0.000 0.493 19 T N 5.125 119.688 114.554 0.015 0.000 2.743 19 T HA 0.228 4.578 4.350 0.000 0.000 0.292 19 T C 1.449 176.107 174.700 -0.069 0.000 0.972 19 T CA -0.391 61.685 62.100 -0.040 0.000 0.967 19 T CB 0.694 69.543 68.868 -0.032 0.000 0.926 19 T HN 0.392 nan 8.240 nan 0.000 0.459 20 L N 2.651 123.789 121.223 -0.142 0.000 2.433 20 L HA 0.321 4.661 4.340 0.000 0.000 0.200 20 L C 0.902 177.716 176.870 -0.094 0.000 1.059 20 L CA -0.097 54.614 54.840 -0.216 0.000 0.835 20 L CB -0.387 41.341 42.059 -0.552 0.000 1.076 20 L HN 0.617 nan 8.230 nan 0.000 0.481 21 N N 1.111 119.779 118.700 -0.053 0.000 2.705 21 N HA -0.224 4.516 4.740 0.000 0.000 0.255 21 N C -0.882 174.655 175.510 0.044 0.000 1.008 21 N CA 0.641 53.691 53.050 0.001 0.000 0.742 21 N CB -0.772 37.714 38.487 -0.001 0.000 0.906 21 N HN 0.354 nan 8.380 nan 0.000 0.541 22 D N -0.525 119.934 120.400 0.098 0.000 2.623 22 D HA 0.225 4.865 4.640 0.000 0.000 0.241 22 D C -0.960 175.514 176.300 0.290 0.000 1.241 22 D CA -0.832 53.277 54.000 0.183 0.000 0.788 22 D CB 1.105 42.042 40.800 0.229 0.000 1.413 22 D HN 0.200 nan 8.370 nan 0.000 0.429 23 K N 1.108 121.647 120.400 0.232 0.000 2.180 23 K HA 0.415 4.735 4.320 0.000 0.000 0.251 23 K C 0.110 176.838 176.600 0.214 0.000 1.014 23 K CA -0.511 55.892 56.287 0.193 0.000 0.913 23 K CB 0.714 33.263 32.500 0.082 0.000 1.008 23 K HN 0.381 nan 8.250 nan 0.000 0.490 24 I N 2.234 122.838 120.570 0.057 0.000 2.496 24 I HA -0.026 4.144 4.170 0.000 0.000 0.285 24 I C 0.809 176.978 176.117 0.086 0.000 1.080 24 I CA -0.245 60.940 61.300 -0.191 0.000 1.404 24 I CB 0.360 38.336 38.000 -0.040 0.000 1.403 24 I HN 0.682 nan 8.210 nan 0.000 0.539 25 F N 5.148 125.023 119.950 -0.126 0.000 2.270 25 F HA 0.003 4.530 4.527 -0.000 0.000 0.295 25 F C 1.211 177.090 175.800 0.132 0.000 1.087 25 F CA 0.475 58.501 58.000 0.044 0.000 1.365 25 F CB 0.339 39.347 39.000 0.013 0.000 1.056 25 F HN 0.518 nan 8.300 nan 0.000 0.506 26 S N -1.366 114.353 115.700 0.031 0.000 2.541 26 S HA 0.419 4.889 4.470 0.000 0.000 0.271 26 S C -1.612 172.823 174.600 -0.275 0.000 1.133 26 S CA -0.600 57.484 58.200 -0.193 0.000 0.876 26 S CB 1.595 64.745 63.200 -0.083 0.000 1.105 26 S HN 0.207 nan 8.310 nan 0.000 0.470 27 Y N 1.297 121.195 120.300 -0.669 0.000 2.338 27 Y HA 0.647 5.197 4.550 0.000 0.000 0.333 27 Y C -0.979 174.723 175.900 -0.330 0.000 0.968 27 Y CA -0.129 57.665 58.100 -0.510 0.000 1.123 27 Y CB 2.114 40.146 38.460 -0.714 0.000 1.165 27 Y HN 0.874 nan 8.280 nan 0.000 0.452 28 T N 6.298 120.377 114.554 -0.793 0.000 2.848 28 T HA 0.362 4.712 4.350 0.000 0.000 0.285 28 T C -1.471 172.829 174.700 -0.667 0.000 0.995 28 T CA -0.774 61.002 62.100 -0.540 0.000 0.970 28 T CB 1.503 70.195 68.868 -0.293 0.000 0.976 28 T HN 0.698 nan 8.240 nan 0.000 0.441 29 E N 1.500 121.462 120.200 -0.397 0.000 2.272 29 E HA 0.601 4.951 4.350 0.000 0.000 0.269 29 E C -1.392 175.142 176.600 -0.110 0.000 0.877 29 E CA -0.625 55.630 56.400 -0.242 0.000 0.755 29 E CB 1.671 31.320 29.700 -0.085 0.000 1.192 29 E HN 0.517 nan 8.360 nan 0.000 0.422 30 S N 3.283 118.939 115.700 -0.073 0.000 2.521 30 S HA 0.360 4.830 4.470 0.000 0.000 0.295 30 S C -0.073 174.517 174.600 -0.018 0.000 1.098 30 S CA -0.734 57.440 58.200 -0.042 0.000 0.999 30 S CB 0.943 64.116 63.200 -0.044 0.000 1.034 30 S HN 0.550 nan 8.310 nan 0.000 0.483 31 L N 2.927 124.143 121.223 -0.010 0.000 2.728 31 L HA 0.720 5.060 4.340 0.000 0.000 0.238 31 L C 0.720 177.589 176.870 -0.003 0.000 1.143 31 L CA -0.217 54.622 54.840 -0.002 0.000 0.937 31 L CB -0.472 41.589 42.059 0.003 0.000 1.225 31 L HN 0.553 nan 8.230 nan 0.000 0.507 32 A N 0.884 123.699 122.820 -0.008 0.000 2.477 32 A HA 0.572 4.892 4.320 0.000 0.000 0.246 32 A C 0.980 178.562 177.584 -0.004 0.000 1.078 32 A CA 0.182 52.215 52.037 -0.007 0.000 0.770 32 A CB -0.326 18.668 19.000 -0.011 0.000 1.011 32 A HN 0.437 nan 8.150 nan 0.000 0.494 33 G N 1.320 110.118 108.800 -0.003 0.000 2.305 33 G HA2 0.382 4.342 3.960 0.000 0.000 0.243 33 G HA3 0.382 4.342 3.960 0.000 0.000 0.243 33 G C 0.560 175.459 174.900 -0.002 0.000 1.288 33 G CA 0.177 45.276 45.100 -0.001 0.000 0.901 33 G HN 0.945 nan 8.290 nan 0.000 0.516 34 K N 0.597 120.997 120.400 -0.000 0.000 3.547 34 K HA -0.147 4.173 4.320 0.000 0.000 0.309 34 K C 0.727 177.327 176.600 -0.000 0.000 1.324 34 K CA 1.165 57.452 56.287 -0.001 0.000 0.988 34 K CB -0.881 31.617 32.500 -0.004 0.000 1.261 34 K HN 0.598 nan 8.250 nan 0.000 0.444 35 R N 1.065 121.564 120.500 -0.001 0.000 2.734 35 R HA 0.133 4.473 4.340 0.000 0.000 0.395 35 R C -0.730 175.568 176.300 -0.004 0.000 1.096 35 R CA -0.209 55.889 56.100 -0.004 0.000 1.071 35 R CB 0.484 30.777 30.300 -0.010 0.000 1.348 35 R HN 0.159 nan 8.270 nan 0.000 0.600 36 E N 2.428 122.630 120.200 0.005 0.000 1.814 36 E HA 0.187 4.537 4.350 0.000 0.000 0.264 36 E C 0.538 177.146 176.600 0.013 0.000 1.179 36 E CA 0.118 56.523 56.400 0.007 0.000 0.972 36 E CB 0.339 30.047 29.700 0.013 0.000 1.077 36 E HN 0.284 nan 8.360 nan 0.000 0.417 37 M N -0.630 118.970 119.600 -0.001 0.000 2.721 37 M HA 0.868 5.348 4.480 0.000 0.000 0.271 37 M C -1.535 174.742 176.300 -0.039 0.000 1.259 37 M CA -1.247 54.054 55.300 0.001 0.000 0.835 37 M CB 1.867 34.469 32.600 0.005 0.000 1.689 37 M HN 0.151 nan 8.290 nan 0.000 0.470 38 A N 1.336 124.131 122.820 -0.042 0.000 2.413 38 A HA 0.953 5.273 4.320 0.000 0.000 0.307 38 A C -1.321 176.198 177.584 -0.109 0.000 1.087 38 A CA -0.827 51.123 52.037 -0.145 0.000 0.750 38 A CB 1.509 20.445 19.000 -0.106 0.000 1.296 38 A HN 0.834 nan 8.150 nan 0.000 0.423 39 I N 1.870 122.316 120.570 -0.206 0.000 2.533 39 I HA 0.465 4.635 4.170 0.000 0.000 0.290 39 I C -0.636 175.401 176.117 -0.132 0.000 1.056 39 I CA -0.446 60.791 61.300 -0.104 0.000 1.057 39 I CB 1.987 39.927 38.000 -0.100 0.000 1.240 39 I HN 0.719 nan 8.210 nan 0.000 0.423 40 I N 2.152 122.731 120.570 0.016 0.000 2.740 40 I HA 0.852 5.022 4.170 0.000 0.000 0.303 40 I C -0.262 175.890 176.117 0.059 0.000 1.044 40 I CA -0.371 60.938 61.300 0.015 0.000 1.064 40 I CB 2.326 40.365 38.000 0.066 0.000 1.249 40 I HN 0.595 nan 8.210 nan 0.000 0.433 41 T N 0.491 115.034 114.554 -0.018 0.000 2.916 41 T HA 0.705 5.055 4.350 0.000 0.000 0.292 41 T C -0.855 173.784 174.700 -0.102 0.000 1.055 41 T CA -0.530 61.605 62.100 0.060 0.000 1.009 41 T CB 1.726 70.658 68.868 0.107 0.000 1.118 41 T HN 0.457 nan 8.240 nan 0.000 0.497 42 F N 0.553 120.610 119.950 0.180 0.000 2.557 42 F HA 0.518 5.045 4.527 -0.000 0.000 0.336 42 F C 1.763 177.540 175.800 -0.038 0.000 1.058 42 F CA -1.385 56.712 58.000 0.162 0.000 0.988 42 F CB 1.974 41.066 39.000 0.153 0.000 1.275 42 F HN 0.807 nan 8.300 nan 0.000 0.488 43 K N -0.362 120.074 120.400 0.060 0.000 2.362 43 K HA -0.133 4.187 4.320 0.000 0.000 0.200 43 K C 0.710 177.174 176.600 -0.226 0.000 1.046 43 K CA 1.585 57.645 56.287 -0.378 0.000 0.952 43 K CB -0.420 31.943 32.500 -0.228 0.000 0.753 43 K HN 0.589 nan 8.250 nan 0.000 0.466 44 N N 0.534 119.208 118.700 -0.043 0.000 2.461 44 N HA 0.026 4.766 4.740 0.000 0.000 0.188 44 N C 1.081 176.558 175.510 -0.053 0.000 1.134 44 N CA 0.802 53.827 53.050 -0.042 0.000 0.878 44 N CB 0.442 38.929 38.487 -0.000 0.000 0.972 44 N HN 0.476 nan 8.380 nan 0.000 0.456 45 G N -1.361 107.401 108.800 -0.063 0.000 2.195 45 G HA2 -0.207 3.753 3.960 0.000 0.000 0.246 45 G HA3 -0.207 3.753 3.960 0.000 0.000 0.246 45 G C 0.262 175.124 174.900 -0.063 0.000 0.984 45 G CA 0.089 45.147 45.100 -0.070 0.000 0.633 45 G HN 0.813 nan 8.290 nan 0.000 0.525 46 A N 0.341 123.148 122.820 -0.022 0.000 2.511 46 A HA 0.582 4.902 4.320 0.000 0.000 0.242 46 A C 0.587 178.058 177.584 -0.188 0.000 1.069 46 A CA 1.639 53.581 52.037 -0.159 0.000 0.763 46 A CB 0.261 19.227 19.000 -0.057 0.000 1.001 46 A HN 0.881 nan 8.150 nan 0.000 0.498 47 T N 2.330 116.525 114.554 -0.600 0.000 2.861 47 T HA 0.671 5.021 4.350 0.000 0.000 0.287 47 T C -1.027 173.201 174.700 -0.786 0.000 1.003 47 T CA 0.032 61.878 62.100 -0.423 0.000 0.977 47 T CB 0.576 69.297 68.868 -0.245 0.000 0.996 47 T HN 0.402 nan 8.240 nan 0.000 0.448 48 F N 1.476 121.466 119.950 0.068 0.000 2.599 48 F HA 0.570 5.097 4.527 -0.000 0.000 0.311 48 F C -0.023 175.822 175.800 0.074 0.000 1.076 48 F CA -1.114 56.939 58.000 0.089 0.000 0.937 48 F CB 2.087 41.171 39.000 0.139 0.000 1.282 48 F HN 0.484 nan 8.300 nan 0.000 0.460 49 Q N 0.236 120.208 119.800 0.286 0.000 2.387 49 Q HA 0.831 5.171 4.340 0.000 0.000 0.273 49 Q C -1.949 174.171 176.000 0.200 0.000 1.089 49 Q CA -1.140 54.770 55.803 0.178 0.000 0.824 49 Q CB 2.564 31.377 28.738 0.125 0.000 1.367 49 Q HN 0.433 nan 8.270 nan 0.000 0.443 50 V N 2.182 122.182 119.914 0.143 0.000 2.350 50 V HA 0.184 4.304 4.120 0.000 0.000 0.276 50 V C 0.004 176.173 176.094 0.125 0.000 1.028 50 V CA -0.524 61.863 62.300 0.145 0.000 0.860 50 V CB 0.950 32.841 31.823 0.113 0.000 0.990 50 V HN 0.771 nan 8.190 nan 0.000 0.453 51 E N 2.617 122.914 120.200 0.162 0.000 2.418 51 E HA 0.169 4.519 4.350 0.000 0.000 0.261 51 E C -0.389 176.292 176.600 0.135 0.000 1.070 51 E CA -0.387 56.103 56.400 0.149 0.000 0.931 51 E CB 1.152 30.969 29.700 0.195 0.000 0.954 51 E HN 0.471 nan 8.360 nan 0.000 0.439 52 V N 4.289 124.261 119.914 0.097 0.000 2.599 52 V HA 0.003 4.123 4.120 0.000 0.000 0.300 52 V C -1.990 174.193 176.094 0.150 0.000 1.034 52 V CA -1.103 61.247 62.300 0.083 0.000 1.115 52 V CB 0.045 31.892 31.823 0.040 0.000 0.934 52 V HN 0.603 nan 8.190 nan 0.000 0.485 53 P HA 0.373 nan 4.420 nan 0.000 0.268 53 P C 0.271 177.665 177.300 0.157 0.000 1.204 53 P CA 0.523 63.781 63.100 0.264 0.000 0.768 53 P CB 0.739 32.515 31.700 0.126 0.000 0.842 54 G N 0.257 109.127 108.800 0.117 0.000 2.753 54 G HA2 0.330 4.290 3.960 0.000 0.000 0.303 54 G HA3 0.330 4.290 3.960 0.000 0.000 0.303 54 G C 0.663 175.499 174.900 -0.107 0.000 1.242 54 G CA -0.003 45.063 45.100 -0.056 0.000 0.810 54 G HN 0.332 nan 8.290 nan 0.000 0.515 55 S N -0.332 115.295 115.700 -0.123 0.000 2.481 55 S HA -0.125 4.345 4.470 0.000 0.000 0.231 55 S C 1.815 176.331 174.600 -0.140 0.000 0.996 55 S CA 1.721 59.863 58.200 -0.096 0.000 0.942 55 S CB -0.100 63.056 63.200 -0.075 0.000 0.768 55 S HN 0.710 nan 8.310 nan 0.000 0.520 56 Q N 1.086 120.720 119.800 -0.277 0.000 2.482 56 Q HA 0.039 4.379 4.340 0.000 0.000 0.209 56 Q C -0.455 175.387 176.000 -0.263 0.000 0.961 56 Q CA 0.583 56.199 55.803 -0.312 0.000 0.945 56 Q CB -0.655 27.818 28.738 -0.442 0.000 1.012 56 Q HN 0.781 nan 8.270 nan 0.000 0.515 57 H N 1.270 120.280 119.070 -0.101 0.000 2.459 57 H HA 0.443 4.999 4.556 0.000 0.000 0.332 57 H C 0.232 175.539 175.328 -0.034 0.000 1.094 57 H CA -0.987 55.014 56.048 -0.079 0.000 1.224 57 H CB 1.468 31.190 29.762 -0.067 0.000 1.449 57 H HN 0.235 nan 8.280 nan 0.000 0.484 58 I N -0.729 119.911 120.570 0.118 0.000 2.886 58 I HA 0.143 4.313 4.170 0.000 0.000 0.299 58 I C 0.402 176.556 176.117 0.063 0.000 1.044 58 I CA -0.671 60.673 61.300 0.074 0.000 1.310 58 I CB 0.977 39.017 38.000 0.067 0.000 1.441 58 I HN 0.496 nan 8.210 nan 0.000 0.578 59 D N 1.780 122.207 120.400 0.045 0.000 2.123 59 D HA -0.187 4.453 4.640 0.000 0.000 0.196 59 D C 2.343 178.660 176.300 0.027 0.000 0.992 59 D CA 2.153 56.173 54.000 0.034 0.000 0.833 59 D CB -0.171 40.645 40.800 0.027 0.000 0.954 59 D HN 0.802 nan 8.370 nan 0.000 0.455 60 S N -0.010 115.710 115.700 0.033 0.000 2.440 60 S HA -0.188 4.282 4.470 0.000 0.000 0.238 60 S C 1.707 176.321 174.600 0.023 0.000 1.010 60 S CA 0.793 59.011 58.200 0.031 0.000 0.972 60 S CB -0.371 62.853 63.200 0.041 0.000 0.774 60 S HN 0.342 nan 8.310 nan 0.000 0.501 61 Q N 0.301 120.111 119.800 0.016 0.000 2.432 61 Q HA 0.139 4.479 4.340 0.000 0.000 0.205 61 Q C 1.714 177.672 176.000 -0.070 0.000 0.945 61 Q CA 0.354 56.144 55.803 -0.022 0.000 0.924 61 Q CB 0.049 28.759 28.738 -0.047 0.000 1.016 61 Q HN 0.406 nan 8.270 nan 0.000 0.503 62 K N 1.160 121.536 120.400 -0.041 0.000 2.057 62 K HA -0.078 4.242 4.320 0.000 0.000 0.206 62 K C 1.721 178.304 176.600 -0.028 0.000 1.050 62 K CA 1.074 57.335 56.287 -0.043 0.000 0.935 62 K CB -0.062 32.434 32.500 -0.007 0.000 0.715 62 K HN 0.130 nan 8.250 nan 0.000 0.439 63 K N 0.588 120.982 120.400 -0.011 0.000 2.148 63 K HA -0.012 4.308 4.320 0.000 0.000 0.204 63 K C 2.097 178.695 176.600 -0.004 0.000 1.050 63 K CA 1.022 57.307 56.287 -0.003 0.000 0.942 63 K CB -0.049 32.454 32.500 0.005 0.000 0.724 63 K HN 0.099 nan 8.250 nan 0.000 0.446 64 A N 1.111 123.926 122.820 -0.008 0.000 1.968 64 A HA -0.085 4.235 4.320 0.000 0.000 0.217 64 A C 1.999 179.579 177.584 -0.006 0.000 1.169 64 A CA 0.970 53.006 52.037 -0.001 0.000 0.638 64 A CB -0.392 18.612 19.000 0.007 0.000 0.812 64 A HN 0.153 nan 8.150 nan 0.000 0.446 65 I N -0.185 120.363 120.570 -0.036 0.000 2.226 65 I HA -0.213 3.957 4.170 0.000 0.000 0.245 65 I C 2.362 178.481 176.117 0.003 0.000 1.100 65 I CA 1.190 62.469 61.300 -0.035 0.000 1.374 65 I CB -0.210 37.727 38.000 -0.104 0.000 1.057 65 I HN 0.268 nan 8.210 nan 0.000 0.413 66 E N 0.489 120.690 120.200 0.002 0.000 2.072 66 E HA -0.241 4.109 4.350 0.000 0.000 0.191 66 E C 2.143 178.758 176.600 0.024 0.000 0.985 66 E CA 0.971 57.381 56.400 0.017 0.000 0.801 66 E CB -0.433 29.275 29.700 0.013 0.000 0.750 66 E HN 0.460 nan 8.360 nan 0.000 0.452 67 R N 0.387 120.897 120.500 0.017 0.000 2.081 67 R HA -0.133 4.207 4.340 0.000 0.000 0.235 67 R C 2.308 178.624 176.300 0.026 0.000 1.131 67 R CA 1.644 57.755 56.100 0.018 0.000 0.960 67 R CB -0.212 30.096 30.300 0.013 0.000 0.856 67 R HN 0.067 nan 8.270 nan 0.000 0.436 68 M N 1.244 120.864 119.600 0.033 0.000 2.159 68 M HA -0.112 4.368 4.480 0.000 0.000 0.263 68 M C 1.618 177.961 176.300 0.072 0.000 1.063 68 M CA 1.822 57.150 55.300 0.047 0.000 1.110 68 M CB 0.010 32.641 32.600 0.051 0.000 1.374 68 M HN 0.040 nan 8.290 nan 0.000 0.411 69 K N -0.161 120.288 120.400 0.082 0.000 2.097 69 K HA -0.155 4.165 4.320 0.000 0.000 0.206 69 K C 1.619 178.274 176.600 0.092 0.000 1.049 69 K CA 1.509 57.872 56.287 0.126 0.000 0.933 69 K CB -0.362 32.211 32.500 0.123 0.000 0.717 69 K HN 0.375 nan 8.250 nan 0.000 0.442 70 D N 0.168 120.596 120.400 0.046 0.000 2.097 70 D HA -0.122 4.518 4.640 0.000 0.000 0.195 70 D C 1.881 178.176 176.300 -0.008 0.000 0.989 70 D CA 1.360 55.366 54.000 0.010 0.000 0.827 70 D CB -0.417 40.388 40.800 0.009 0.000 0.966 70 D HN 0.118 nan 8.370 nan 0.000 0.456 71 T N 1.110 115.671 114.554 0.012 0.000 2.708 71 T HA -0.051 4.299 4.350 0.000 0.000 0.266 71 T C 2.219 176.923 174.700 0.008 0.000 1.037 71 T CA 0.541 62.647 62.100 0.009 0.000 1.146 71 T CB -0.277 68.604 68.868 0.021 0.000 0.865 71 T HN 0.110 nan 8.240 nan 0.000 0.435 72 L N 0.512 121.760 121.223 0.042 0.000 2.046 72 L HA -0.091 4.249 4.340 0.000 0.000 0.208 72 L C 2.862 179.676 176.870 -0.093 0.000 1.077 72 L CA 1.386 56.267 54.840 0.069 0.000 0.747 72 L CB -0.532 41.656 42.059 0.215 0.000 0.896 72 L HN 0.173 nan 8.230 nan 0.000 0.432 73 R N 0.371 120.687 120.500 -0.306 0.000 2.073 73 R HA -0.199 4.141 4.340 0.000 0.000 0.234 73 R C 2.320 178.469 176.300 -0.251 0.000 1.134 73 R CA 1.681 57.392 56.100 -0.649 0.000 0.952 73 R CB -0.234 29.711 30.300 -0.591 0.000 0.850 73 R HN 0.203 nan 8.270 nan 0.000 0.433 74 I N 0.958 121.447 120.570 -0.135 0.000 2.439 74 I HA -0.087 4.083 4.170 0.000 0.000 0.251 74 I C 2.042 178.124 176.117 -0.058 0.000 1.139 74 I CA 1.342 62.595 61.300 -0.079 0.000 1.438 74 I CB -0.247 37.721 38.000 -0.054 0.000 1.085 74 I HN 0.262 nan 8.210 nan 0.000 0.427 75 A N -0.214 122.585 122.820 -0.034 0.000 1.902 75 A HA -0.301 4.019 4.320 0.000 0.000 0.217 75 A C 2.388 179.961 177.584 -0.018 0.000 1.181 75 A CA 2.044 54.075 52.037 -0.009 0.000 0.623 75 A CB -1.396 17.622 19.000 0.030 0.000 0.818 75 A HN 0.608 nan 8.150 nan 0.000 0.443 76 Y N 0.523 120.757 120.300 -0.110 0.000 2.097 76 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 76 Y C 1.939 177.779 175.900 -0.101 0.000 1.152 76 Y CA 2.071 60.106 58.100 -0.109 0.000 1.136 76 Y CB -0.393 37.977 38.460 -0.151 0.000 0.975 76 Y HN 0.206 nan 8.280 nan 0.000 0.498 77 L N -0.404 120.687 121.223 -0.220 0.000 2.141 77 L HA -0.153 4.187 4.340 0.000 0.000 0.209 77 L C 2.335 179.068 176.870 -0.229 0.000 1.094 77 L CA 1.770 56.458 54.840 -0.254 0.000 0.763 77 L CB -0.794 41.214 42.059 -0.085 0.000 0.908 77 L HN 0.406 nan 8.230 nan 0.000 0.437 78 T N -4.418 110.038 114.554 -0.162 0.000 3.129 78 T HA 0.033 4.383 4.350 0.000 0.000 0.251 78 T C 0.676 175.301 174.700 -0.124 0.000 1.117 78 T CA -0.084 61.946 62.100 -0.118 0.000 1.034 78 T CB -0.065 68.760 68.868 -0.072 0.000 0.968 78 T HN 0.381 nan 8.240 nan 0.000 0.526 79 E N 0.242 120.336 120.200 -0.177 0.000 2.637 79 E HA -0.173 4.177 4.350 0.000 0.000 0.265 79 E C 0.241 176.809 176.600 -0.055 0.000 1.073 79 E CA 0.098 56.413 56.400 -0.141 0.000 0.778 79 E CB -2.103 27.520 29.700 -0.129 0.000 1.362 79 E HN 0.849 nan 8.360 nan 0.000 0.413 80 A N 1.313 124.111 122.820 -0.037 0.000 2.477 80 A HA 0.193 4.513 4.320 0.000 0.000 0.246 80 A C 0.508 178.116 177.584 0.039 0.000 1.078 80 A CA 0.194 52.230 52.037 -0.000 0.000 0.770 80 A CB 0.458 19.459 19.000 0.001 0.000 1.011 80 A HN 0.150 nan 8.150 nan 0.000 0.494 81 K N 1.619 122.046 120.400 0.045 0.000 2.322 81 K HA 0.323 4.643 4.320 0.000 0.000 0.283 81 K C -0.776 175.875 176.600 0.083 0.000 1.042 81 K CA -0.269 56.063 56.287 0.075 0.000 0.958 81 K CB 1.070 33.603 32.500 0.054 0.000 0.984 81 K HN 0.413 nan 8.250 nan 0.000 0.473 82 V N 3.722 123.719 119.914 0.138 0.000 2.432 82 V HA 0.003 4.123 4.120 0.000 0.000 0.275 82 V C 1.499 177.615 176.094 0.037 0.000 1.043 82 V CA -0.054 62.312 62.300 0.111 0.000 0.925 82 V CB 1.092 33.050 31.823 0.225 0.000 0.985 82 V HN 0.875 nan 8.190 nan 0.000 0.466 83 E N 4.465 124.667 120.200 0.003 0.000 2.011 83 E HA 0.027 4.377 4.350 0.000 0.000 0.191 83 E C 0.306 176.871 176.600 -0.059 0.000 0.980 83 E CA 0.903 57.289 56.400 -0.022 0.000 0.814 83 E CB 0.390 30.079 29.700 -0.018 0.000 0.775 83 E HN 0.628 nan 8.360 nan 0.000 0.454 84 K N 0.035 120.394 120.400 -0.067 0.000 2.477 84 K HA 0.492 4.812 4.320 0.000 0.000 0.255 84 K C -1.095 175.430 176.600 -0.125 0.000 0.952 84 K CA -0.571 55.658 56.287 -0.095 0.000 0.826 84 K CB 2.281 34.736 32.500 -0.074 0.000 1.331 84 K HN 0.021 nan 8.250 nan 0.000 0.437 85 L N 1.347 122.466 121.223 -0.173 0.000 2.346 85 L HA 0.473 4.813 4.340 0.000 0.000 0.276 85 L C -0.625 176.148 176.870 -0.162 0.000 1.006 85 L CA -1.057 53.653 54.840 -0.217 0.000 0.817 85 L CB 1.847 43.636 42.059 -0.451 0.000 1.272 85 L HN 0.683 nan 8.230 nan 0.000 0.421 86 C N 4.989 124.177 119.300 -0.188 0.000 2.330 86 C HA 0.783 5.243 4.460 0.000 0.000 0.344 86 C C 0.061 174.871 174.990 -0.300 0.000 1.273 86 C CA -0.391 58.488 59.018 -0.231 0.000 1.879 86 C CB 0.226 27.807 27.740 -0.266 0.000 2.376 86 C HN 0.623 nan 8.230 nan 0.000 0.534 87 V N 4.356 124.110 119.914 -0.266 0.000 3.007 87 V HA 0.672 4.792 4.120 0.000 0.000 0.311 87 V C -0.866 175.049 176.094 -0.300 0.000 1.120 87 V CA -0.886 61.296 62.300 -0.197 0.000 0.980 87 V CB 1.628 33.548 31.823 0.162 0.000 1.033 87 V HN 0.934 nan 8.190 nan 0.000 0.429 88 W N 3.683 124.967 121.300 -0.027 0.000 2.345 88 W HA 0.312 4.972 4.660 0.000 0.000 0.308 88 W C 0.534 176.975 176.519 -0.129 0.000 1.273 88 W CA -0.012 57.299 57.345 -0.056 0.000 1.243 88 W CB 1.016 30.471 29.460 -0.009 0.000 1.260 88 W HN 1.031 nan 8.180 nan 0.000 0.509 89 N N 1.195 119.867 118.700 -0.047 0.000 2.235 89 N HA -0.146 4.594 4.740 0.000 0.000 0.209 89 N C 0.502 176.033 175.510 0.034 0.000 1.122 89 N CA 0.026 52.903 53.050 -0.289 0.000 0.845 89 N CB -0.500 37.705 38.487 -0.469 0.000 1.004 89 N HN 0.256 nan 8.380 nan 0.000 0.499 90 N N 0.343 119.109 118.700 0.109 0.000 2.370 90 N HA -0.003 4.737 4.740 0.000 0.000 0.198 90 N C -0.476 175.101 175.510 0.113 0.000 1.156 90 N CA 0.192 53.307 53.050 0.108 0.000 0.839 90 N CB 0.235 38.777 38.487 0.091 0.000 0.989 90 N HN 0.037 nan 8.380 nan 0.000 0.468 91 K N -0.454 120.045 120.400 0.166 0.000 2.385 91 K HA 0.444 4.764 4.320 0.000 0.000 0.248 91 K C -0.986 175.745 176.600 0.220 0.000 0.955 91 K CA -0.455 55.927 56.287 0.158 0.000 0.816 91 K CB 1.992 34.589 32.500 0.161 0.000 1.250 91 K HN -0.144 nan 8.250 nan 0.000 0.434 92 T N 3.287 117.920 114.554 0.132 0.000 2.890 92 T HA 0.388 4.738 4.350 0.000 0.000 0.295 92 T C -2.399 172.327 174.700 0.043 0.000 0.993 92 T CA -1.285 60.864 62.100 0.081 0.000 0.979 92 T CB 1.491 70.385 68.868 0.043 0.000 0.967 92 T HN 0.322 nan 8.240 nan 0.000 0.441 93 P HA 0.228 nan 4.420 nan 0.000 0.271 93 P C -0.260 177.135 177.300 0.159 0.000 1.233 93 P CA -0.457 62.638 63.100 -0.009 0.000 0.789 93 P CB 0.390 32.058 31.700 -0.053 0.000 0.951 94 H N -0.524 118.585 119.070 0.064 0.000 2.972 94 H HA 0.286 4.842 4.556 0.000 0.000 0.343 94 H C 0.339 175.858 175.328 0.319 0.000 1.054 94 H CA -0.040 56.141 56.048 0.222 0.000 1.412 94 H CB -0.189 29.765 29.762 0.320 0.000 1.385 94 H HN 0.435 nan 8.280 nan 0.000 0.600 95 A N 4.894 127.982 122.820 0.447 0.000 2.276 95 A HA 0.400 4.720 4.320 0.000 0.000 0.316 95 A C 0.285 178.121 177.584 0.420 0.000 1.229 95 A CA -0.714 51.583 52.037 0.433 0.000 0.851 95 A CB 0.191 19.463 19.000 0.453 0.000 1.165 95 A HN 0.697 nan 8.150 nan 0.000 0.513 96 I N 2.303 123.057 120.570 0.308 0.000 2.556 96 I HA 0.170 4.340 4.170 0.000 0.000 0.284 96 I C 1.289 177.432 176.117 0.043 0.000 1.114 96 I CA 0.288 61.657 61.300 0.115 0.000 1.418 96 I CB 1.518 39.572 38.000 0.090 0.000 1.394 96 I HN 0.796 nan 8.210 nan 0.000 0.552 97 A N 5.282 127.886 122.820 -0.360 0.000 2.127 97 A HA 0.733 5.053 4.320 0.000 0.000 0.204 97 A C 0.706 178.104 177.584 -0.310 0.000 1.243 97 A CA 0.635 52.286 52.037 -0.644 0.000 0.887 97 A CB 0.345 18.406 19.000 -1.566 0.000 0.933 97 A HN 0.751 nan 8.150 nan 0.000 0.479 98 A N -0.962 121.708 122.820 -0.249 0.000 2.612 98 A HA 0.698 5.018 4.320 0.000 0.000 0.293 98 A C -1.379 176.134 177.584 -0.119 0.000 1.075 98 A CA -0.249 51.698 52.037 -0.150 0.000 0.680 98 A CB 0.685 19.592 19.000 -0.154 0.000 1.279 98 A HN 0.680 nan 8.150 nan 0.000 0.411 99 I N 0.774 121.300 120.570 -0.073 0.000 2.769 99 I HA 0.705 4.875 4.170 0.000 0.000 0.298 99 I C -0.429 175.664 176.117 -0.040 0.000 1.128 99 I CA -0.356 60.911 61.300 -0.056 0.000 1.031 99 I CB 2.331 40.318 38.000 -0.022 0.000 1.235 99 I HN 0.918 nan 8.210 nan 0.000 0.423 100 S N 7.137 122.814 115.700 -0.037 0.000 2.521 100 S HA 0.729 5.199 4.470 0.000 0.000 0.295 100 S C -0.906 173.688 174.600 -0.010 0.000 1.098 100 S CA -0.856 57.330 58.200 -0.024 0.000 0.999 100 S CB 1.806 64.988 63.200 -0.031 0.000 1.034 100 S HN 0.612 nan 8.310 nan 0.000 0.483 101 M N 2.491 122.091 119.600 -0.001 0.000 2.326 101 M HA 0.745 5.225 4.480 0.000 0.000 0.306 101 M C -0.776 175.527 176.300 0.004 0.000 1.054 101 M CA -0.517 54.788 55.300 0.009 0.000 0.922 101 M CB 2.306 34.915 32.600 0.015 0.000 1.632 101 M HN 1.008 nan 8.290 nan 0.000 0.436 102 A N 3.159 125.983 122.820 0.007 0.000 2.517 102 A HA 0.576 4.896 4.320 0.000 0.000 0.297 102 A C -1.693 175.896 177.584 0.008 0.000 1.050 102 A CA -0.813 51.227 52.037 0.004 0.000 0.694 102 A CB 1.615 20.614 19.000 -0.001 0.000 1.277 102 A HN 0.912 nan 8.150 nan 0.000 0.400 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.490 38.487 0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667