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 2i2t_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N 0.089 120.660 120.570 0.002 0.000 3.673 2 I HA 0.178 4.347 4.170 -0.000 0.000 0.281 2 I C 0.353 176.470 176.117 0.001 0.000 1.182 2 I CA 0.837 62.138 61.300 0.001 0.000 1.391 2 I CB -0.303 37.698 38.000 0.001 0.000 1.383 2 I HN 0.537 nan 8.210 nan 0.000 0.456 3 R N 2.352 122.852 120.500 0.001 0.000 2.358 3 R HA 0.387 4.727 4.340 -0.000 0.000 0.309 3 R C -0.350 175.951 176.300 0.002 0.000 1.026 3 R CA -0.552 55.549 56.100 0.001 0.000 0.909 3 R CB 1.149 31.448 30.300 -0.001 0.000 1.153 3 R HN -0.038 nan 8.270 nan 0.000 0.515 4 E N 2.674 122.876 120.200 0.003 0.000 2.604 4 E HA -0.167 4.183 4.350 -0.000 0.000 0.267 4 E C 0.888 177.491 176.600 0.005 0.000 0.970 4 E CA 0.490 56.892 56.400 0.004 0.000 0.956 4 E CB 0.691 30.394 29.700 0.005 0.000 0.939 4 E HN 0.691 nan 8.360 nan 0.000 0.465 5 E N 4.030 124.235 120.200 0.007 0.000 2.409 5 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 5 E C 1.170 177.776 176.600 0.009 0.000 1.024 5 E CA 0.612 57.017 56.400 0.009 0.000 0.861 5 E CB -0.038 29.670 29.700 0.013 0.000 0.788 5 E HN 0.344 nan 8.360 nan 0.000 0.521 6 R N 0.123 120.628 120.500 0.008 0.000 2.159 6 R HA -0.023 4.317 4.340 -0.000 0.000 0.237 6 R C 1.068 177.372 176.300 0.007 0.000 1.131 6 R CA 0.700 56.805 56.100 0.007 0.000 0.982 6 R CB -0.082 30.221 30.300 0.006 0.000 0.868 6 R HN 0.211 nan 8.270 nan 0.000 0.453 7 L N 1.135 122.361 121.223 0.006 0.000 3.100 7 L HA 0.260 4.600 4.340 -0.000 0.000 0.259 7 L C -0.447 176.424 176.870 0.003 0.000 1.316 7 L CA 0.235 55.078 54.840 0.005 0.000 0.992 7 L CB 0.580 42.641 42.059 0.003 0.000 1.390 7 L HN 0.136 nan 8.230 nan 0.000 0.550 8 L N 1.648 122.874 121.223 0.005 0.000 3.096 8 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 8 L C 0.700 177.573 176.870 0.005 0.000 1.311 8 L CA -0.057 54.785 54.840 0.002 0.000 0.943 8 L CB 0.023 42.085 42.059 0.004 0.000 1.348 8 L HN 0.132 nan 8.230 nan 0.000 0.562 9 K N -0.376 120.027 120.400 0.005 0.000 3.129 9 K HA 0.228 4.548 4.320 -0.000 0.000 0.224 9 K C 0.453 177.055 176.600 0.004 0.000 1.249 9 K CA -0.120 56.172 56.287 0.009 0.000 1.177 9 K CB 0.610 33.117 32.500 0.011 0.000 1.393 9 K HN 0.093 nan 8.250 nan 0.000 0.459 10 V N 0.056 119.966 119.914 -0.006 0.000 2.374 10 V HA -0.016 4.104 4.120 -0.000 0.000 0.241 10 V C 0.960 177.044 176.094 -0.017 0.000 1.034 10 V CA 0.469 62.762 62.300 -0.012 0.000 1.037 10 V CB -0.209 31.599 31.823 -0.025 0.000 0.682 10 V HN 0.411 nan 8.190 nan 0.000 0.463 11 L N 1.936 123.135 121.223 -0.039 0.000 2.534 11 L HA 0.185 4.525 4.340 -0.000 0.000 0.271 11 L C 1.206 178.080 176.870 0.007 0.000 1.178 11 L CA 1.091 55.903 54.840 -0.047 0.000 0.907 11 L CB -0.606 41.385 42.059 -0.113 0.000 1.164 11 L HN 0.354 nan 8.230 nan 0.000 0.482 12 R N 1.961 122.468 120.500 0.011 0.000 2.453 12 R HA 0.569 4.909 4.340 -0.000 0.000 0.233 12 R C -0.071 176.236 176.300 0.012 0.000 0.895 12 R CA 0.276 56.384 56.100 0.013 0.000 1.028 12 R CB 1.130 31.429 30.300 -0.002 0.000 1.255 12 R HN 0.704 nan 8.270 nan 0.000 0.571 13 A N 1.868 124.702 122.820 0.023 0.000 2.586 13 A HA 0.349 4.669 4.320 -0.000 0.000 0.298 13 A C -2.996 174.617 177.584 0.049 0.000 1.013 13 A CA -1.128 50.924 52.037 0.024 0.000 0.707 13 A CB 1.320 20.302 19.000 -0.030 0.000 1.276 13 A HN -0.151 nan 8.150 nan 0.000 0.414 14 P HA 0.289 nan 4.420 nan 0.000 0.292 14 P C 0.170 177.531 177.300 0.102 0.000 1.287 14 P CA 0.102 63.259 63.100 0.095 0.000 0.800 14 P CB 1.167 32.925 31.700 0.095 0.000 0.945 15 H N 3.650 122.712 119.070 -0.012 0.000 2.319 15 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 15 H C 1.005 176.323 175.328 -0.018 0.000 1.092 15 H CA 1.792 57.826 56.048 -0.023 0.000 1.302 15 H CB -0.858 28.900 29.762 -0.006 0.000 1.373 15 H HN 0.142 nan 8.280 nan 0.000 0.497 16 V N -0.024 119.924 119.914 0.057 0.000 3.883 16 V HA -0.271 3.849 4.120 -0.000 0.000 0.217 16 V C 0.014 176.062 176.094 -0.077 0.000 0.472 16 V CA 1.190 63.485 62.300 -0.009 0.000 0.955 16 V CB -2.508 29.301 31.823 -0.024 0.000 1.038 16 V HN 0.407 nan 8.190 nan 0.000 1.215 17 S N 0.505 116.129 115.700 -0.126 0.000 2.566 17 S HA 0.544 5.014 4.470 -0.000 0.000 0.324 17 S C 0.273 174.852 174.600 -0.036 0.000 1.081 17 S CA -0.580 57.513 58.200 -0.179 0.000 1.105 17 S CB 1.532 64.426 63.200 -0.510 0.000 0.981 17 S HN 0.708 nan 8.310 nan 0.000 0.464 18 E N 1.447 121.636 120.200 -0.018 0.000 6.294 18 E HA -0.292 4.058 4.350 -0.000 0.000 0.173 18 E C -0.107 176.522 176.600 0.049 0.000 1.511 18 E CA 0.454 56.864 56.400 0.017 0.000 2.628 18 E CB -0.149 29.562 29.700 0.018 0.000 1.927 18 E HN 0.629 nan 8.360 nan 0.000 0.413 19 K N 1.097 121.526 120.400 0.049 0.000 1.826 19 K HA -0.011 4.309 4.320 -0.000 0.000 0.214 19 K C 0.082 176.735 176.600 0.090 0.000 1.139 19 K CA 0.838 57.162 56.287 0.060 0.000 1.311 19 K CB -0.624 31.905 32.500 0.049 0.000 1.014 19 K HN 0.505 nan 8.250 nan 0.000 0.272 20 A N 0.726 123.610 122.820 0.108 0.000 3.402 20 A HA -0.114 4.206 4.320 -0.000 0.000 0.115 20 A C 1.324 178.999 177.584 0.152 0.000 1.337 20 A CA 0.207 52.339 52.037 0.159 0.000 1.496 20 A CB -0.843 18.268 19.000 0.186 0.000 1.304 20 A HN 0.512 nan 8.150 nan 0.000 0.582 21 S N 0.992 116.769 115.700 0.130 0.000 2.419 21 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 21 S C 1.732 176.387 174.600 0.091 0.000 1.019 21 S CA 2.591 60.853 58.200 0.104 0.000 0.982 21 S CB -0.860 62.424 63.200 0.139 0.000 0.789 21 S HN 1.502 nan 8.310 nan 0.000 0.490 22 T N -0.940 113.663 114.554 0.081 0.000 3.087 22 T HA 0.487 4.837 4.350 -0.000 0.000 0.237 22 T C 2.074 176.812 174.700 0.064 0.000 0.990 22 T CA 0.544 62.682 62.100 0.063 0.000 1.160 22 T CB -0.866 68.029 68.868 0.045 0.000 0.923 22 T HN 0.383 nan 8.240 nan 0.000 0.442 23 A N 2.092 124.953 122.820 0.067 0.000 1.884 23 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 23 A C 2.014 179.640 177.584 0.070 0.000 1.197 23 A CA 1.526 53.600 52.037 0.062 0.000 0.637 23 A CB -0.967 18.072 19.000 0.065 0.000 0.827 23 A HN 0.592 nan 8.150 nan 0.000 0.450 24 M N -0.650 119.009 119.600 0.098 0.000 3.652 24 M HA 0.161 4.641 4.480 -0.000 0.000 0.208 24 M C 0.682 177.045 176.300 0.105 0.000 1.307 24 M CA 0.273 55.638 55.300 0.107 0.000 1.524 24 M CB 0.271 32.968 32.600 0.162 0.000 1.067 24 M HN 0.619 nan 8.290 nan 0.000 0.590 25 E N -0.273 119.974 120.200 0.078 0.000 2.701 25 E HA 0.056 4.406 4.350 -0.000 0.000 0.201 25 E C 1.294 177.925 176.600 0.052 0.000 0.961 25 E CA 0.458 56.900 56.400 0.069 0.000 1.659 25 E CB 0.370 30.111 29.700 0.068 0.000 1.970 25 E HN 0.017 nan 8.360 nan 0.000 1.021 26 K N 0.594 121.021 120.400 0.046 0.000 2.026 26 K HA -0.021 4.299 4.320 -0.000 0.000 0.208 26 K C 2.083 178.702 176.600 0.033 0.000 1.048 26 K CA 1.591 57.900 56.287 0.035 0.000 0.929 26 K CB -0.638 31.881 32.500 0.032 0.000 0.713 26 K HN 0.163 nan 8.250 nan 0.000 0.439 27 S N 0.889 116.611 115.700 0.035 0.000 2.371 27 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 27 S C 0.579 175.198 174.600 0.032 0.000 1.029 27 S CA 1.222 59.440 58.200 0.030 0.000 0.978 27 S CB -0.092 63.124 63.200 0.027 0.000 0.833 27 S HN 0.536 nan 8.310 nan 0.000 0.466 28 N N -1.022 117.704 118.700 0.043 0.000 3.419 28 N HA 0.049 4.789 4.740 -0.000 0.000 0.276 28 N C -0.876 174.673 175.510 0.065 0.000 1.262 28 N CA 0.216 53.294 53.050 0.047 0.000 0.737 28 N CB -0.584 37.924 38.487 0.036 0.000 1.661 28 N HN 0.719 nan 8.380 nan 0.000 0.337 29 T N -1.941 112.654 114.554 0.068 0.000 0.541 29 T HA -0.141 4.209 4.350 -0.000 0.000 0.774 29 T C -0.483 174.282 174.700 0.107 0.000 0.992 29 T CA 0.221 62.376 62.100 0.092 0.000 4.077 29 T CB -1.255 67.683 68.868 0.116 0.000 2.303 29 T HN 1.378 nan 8.240 nan 0.000 0.398 30 I N 3.192 123.826 120.570 0.107 0.000 2.533 30 I HA 0.738 4.908 4.170 -0.000 0.000 0.290 30 I C 0.024 176.180 176.117 0.064 0.000 1.056 30 I CA -1.078 60.279 61.300 0.095 0.000 1.057 30 I CB 1.681 39.744 38.000 0.105 0.000 1.240 30 I HN 1.112 nan 8.210 nan 0.000 0.423 31 V N 6.982 126.906 119.914 0.017 0.000 2.850 31 V HA 0.883 5.003 4.120 -0.000 0.000 0.315 31 V C -0.993 175.075 176.094 -0.042 0.000 1.064 31 V CA -0.424 61.813 62.300 -0.106 0.000 0.979 31 V CB 1.696 33.307 31.823 -0.353 0.000 1.039 31 V HN 0.868 nan 8.190 nan 0.000 0.452 32 L N -0.143 121.039 121.223 -0.069 0.000 2.703 32 L HA 0.538 4.878 4.340 -0.000 0.000 0.257 32 L C -0.671 176.202 176.870 0.006 0.000 0.923 32 L CA -1.056 53.782 54.840 -0.002 0.000 0.936 32 L CB 1.711 43.785 42.059 0.025 0.000 1.482 32 L HN 0.775 nan 8.230 nan 0.000 0.432 33 K N 2.172 122.592 120.400 0.034 0.000 2.430 33 K HA 0.358 4.678 4.320 -0.000 0.000 0.280 33 K C -0.448 176.184 176.600 0.052 0.000 1.063 33 K CA 0.063 56.390 56.287 0.068 0.000 1.071 33 K CB 0.406 32.857 32.500 -0.081 0.000 0.899 33 K HN 0.631 nan 8.250 nan 0.000 0.473 34 V N 2.888 122.853 119.914 0.085 0.000 2.357 34 V HA 0.608 4.728 4.120 -0.000 0.000 0.281 34 V C 0.632 176.760 176.094 0.057 0.000 1.015 34 V CA -0.267 62.057 62.300 0.040 0.000 0.827 34 V CB 0.135 31.960 31.823 0.004 0.000 1.018 34 V HN 1.052 nan 8.190 nan 0.000 0.432 35 A N 3.842 126.690 122.820 0.046 0.000 5.328 35 A HA -0.293 4.027 4.320 -0.000 0.000 0.346 35 A C 1.637 179.267 177.584 0.077 0.000 1.675 35 A CA 2.516 54.581 52.037 0.047 0.000 0.717 35 A CB -1.468 17.547 19.000 0.026 0.000 1.467 35 A HN 1.322 nan 8.150 nan 0.000 0.409 36 K N -3.107 117.326 120.400 0.055 0.000 1.615 36 K HA -0.023 4.297 4.320 -0.000 0.000 0.100 36 K C 0.866 177.484 176.600 0.030 0.000 2.253 36 K CA 1.101 57.422 56.287 0.056 0.000 1.055 36 K CB -0.823 31.718 32.500 0.070 0.000 2.464 36 K HN 0.530 nan 8.250 nan 0.000 0.379 37 D N 2.089 122.504 120.400 0.024 0.000 2.265 37 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 37 D C 1.043 177.348 176.300 0.008 0.000 0.977 37 D CA 1.368 55.377 54.000 0.014 0.000 0.871 37 D CB -0.034 40.773 40.800 0.011 0.000 0.925 37 D HN 0.553 nan 8.370 nan 0.000 0.485 38 A N -1.440 121.386 122.820 0.009 0.000 6.500 38 A HA -0.135 4.185 4.320 -0.000 0.000 0.250 38 A C 1.248 178.831 177.584 -0.002 0.000 2.143 38 A CA 1.728 53.767 52.037 0.003 0.000 0.705 38 A CB -1.294 17.706 19.000 -0.000 0.000 1.015 38 A HN 0.492 nan 8.150 nan 0.000 0.374 39 T N -2.532 112.019 114.554 -0.005 0.000 3.662 39 T HA 0.006 4.356 4.350 -0.000 0.000 0.293 39 T C 0.613 175.308 174.700 -0.008 0.000 0.954 39 T CA 1.465 63.561 62.100 -0.007 0.000 0.973 39 T CB -1.265 67.598 68.868 -0.008 0.000 1.097 39 T HN 2.267 nan 8.240 nan 0.000 0.794 40 K N 0.403 120.797 120.400 -0.009 0.000 3.193 40 K HA -0.269 4.051 4.320 -0.000 0.000 0.294 40 K C 0.645 177.239 176.600 -0.011 0.000 1.185 40 K CA 1.366 57.648 56.287 -0.009 0.000 0.866 40 K CB -1.383 31.113 32.500 -0.006 0.000 1.227 40 K HN 0.672 nan 8.250 nan 0.000 0.467 41 A N -0.086 122.726 122.820 -0.013 0.000 1.621 41 A HA 0.021 4.340 4.320 -0.000 0.000 0.212 41 A C 1.130 178.704 177.584 -0.017 0.000 1.760 41 A CA 0.321 52.350 52.037 -0.013 0.000 1.251 41 A CB -0.088 18.907 19.000 -0.009 0.000 1.168 41 A HN 0.455 nan 8.150 nan 0.000 0.463 42 E N 0.662 120.852 120.200 -0.016 0.000 2.516 42 E HA 0.023 4.373 4.350 -0.000 0.000 0.199 42 E C 1.233 177.815 176.600 -0.030 0.000 1.069 42 E CA 0.864 57.254 56.400 -0.018 0.000 0.876 42 E CB -0.040 29.653 29.700 -0.012 0.000 0.843 42 E HN 0.654 nan 8.360 nan 0.000 0.530 43 I N -0.029 120.520 120.570 -0.035 0.000 3.081 43 I HA -0.055 4.115 4.170 -0.000 0.000 0.274 43 I C 2.335 178.409 176.117 -0.071 0.000 1.178 43 I CA 0.215 61.483 61.300 -0.054 0.000 1.460 43 I CB 0.104 38.080 38.000 -0.040 0.000 1.137 43 I HN 0.004 nan 8.210 nan 0.000 0.443 44 K N 1.545 121.916 120.400 -0.048 0.000 2.021 44 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 44 K C 1.844 178.417 176.600 -0.044 0.000 1.047 44 K CA 1.258 57.518 56.287 -0.045 0.000 0.943 44 K CB -0.179 32.306 32.500 -0.024 0.000 0.725 44 K HN 0.280 nan 8.250 nan 0.000 0.439 45 A N 0.541 123.343 122.820 -0.031 0.000 2.277 45 A HA 0.040 4.360 4.320 -0.000 0.000 0.208 45 A C 1.786 179.352 177.584 -0.030 0.000 1.202 45 A CA 1.334 53.358 52.037 -0.021 0.000 0.762 45 A CB -0.522 18.470 19.000 -0.013 0.000 0.770 45 A HN 0.518 nan 8.150 nan 0.000 0.487 46 A N -1.086 121.699 122.820 -0.058 0.000 1.920 46 A HA 0.230 4.550 4.320 -0.000 0.000 0.209 46 A C 1.804 179.309 177.584 -0.131 0.000 1.229 46 A CA 1.094 53.081 52.037 -0.083 0.000 0.671 46 A CB -0.273 18.662 19.000 -0.110 0.000 0.886 46 A HN 0.363 nan 8.150 nan 0.000 0.461 47 V N 0.852 120.657 119.914 -0.182 0.000 3.217 47 V HA -0.132 3.988 4.120 -0.000 0.000 0.264 47 V C 2.347 178.426 176.094 -0.025 0.000 1.135 47 V CA 1.197 63.361 62.300 -0.227 0.000 1.142 47 V CB -0.608 31.076 31.823 -0.233 0.000 0.754 47 V HN 0.455 nan 8.190 nan 0.000 0.484 48 Q N 0.648 120.439 119.800 -0.015 0.000 1.896 48 Q HA -0.082 4.258 4.340 -0.000 0.000 0.205 48 Q C 2.343 178.370 176.000 0.045 0.000 0.978 48 Q CA 1.162 56.977 55.803 0.020 0.000 0.850 48 Q CB -0.491 28.251 28.738 0.007 0.000 0.908 48 Q HN 0.468 nan 8.270 nan 0.000 0.431 49 K N 0.682 121.103 120.400 0.035 0.000 1.987 49 K HA -0.081 4.239 4.320 -0.000 0.000 0.216 49 K C 1.390 178.039 176.600 0.082 0.000 1.051 49 K CA 0.744 57.059 56.287 0.046 0.000 0.942 49 K CB -0.957 31.563 32.500 0.033 0.000 0.722 49 K HN 0.132 nan 8.250 nan 0.000 0.444 50 L N 0.423 121.711 121.223 0.109 0.000 2.453 50 L HA 0.084 4.424 4.340 -0.000 0.000 0.261 50 L C 1.187 178.285 176.870 0.380 0.000 1.179 50 L CA 0.290 55.261 54.840 0.217 0.000 0.813 50 L CB -0.563 41.644 42.059 0.246 0.000 1.110 50 L HN 0.308 nan 8.230 nan 0.000 0.466 51 F N -1.516 118.437 119.950 0.006 0.000 2.594 51 F HA -0.321 4.206 4.527 -0.000 0.000 0.577 51 F C 1.030 176.835 175.800 0.007 0.000 0.509 51 F CA 1.164 59.168 58.000 0.007 0.000 0.935 51 F CB -1.297 37.709 39.000 0.009 0.000 1.720 51 F HN 0.780 nan 8.300 nan 0.000 0.260 52 E N -0.773 119.543 120.200 0.194 0.000 2.560 52 E HA 0.013 4.363 4.350 -0.000 0.000 0.158 52 E C -0.540 176.121 176.600 0.101 0.000 1.709 52 E CA 0.535 56.999 56.400 0.106 0.000 0.653 52 E CB -1.477 28.261 29.700 0.064 0.000 1.090 52 E HN 0.345 nan 8.360 nan 0.000 0.355 53 V N -0.180 119.794 119.914 0.100 0.000 3.076 53 V HA 0.357 4.477 4.120 -0.000 0.000 0.311 53 V C 0.940 177.064 176.094 0.051 0.000 1.346 53 V CA -0.909 61.440 62.300 0.081 0.000 1.056 53 V CB 1.876 33.764 31.823 0.109 0.000 1.093 53 V HN 0.230 nan 8.190 nan 0.000 0.468 54 E N -0.507 119.718 120.200 0.041 0.000 2.279 54 E HA 0.314 4.664 4.350 -0.000 0.000 0.199 54 E C -0.518 176.094 176.600 0.020 0.000 0.893 54 E CA 0.860 57.277 56.400 0.027 0.000 0.978 54 E CB 1.217 30.932 29.700 0.024 0.000 0.964 54 E HN 0.556 nan 8.360 nan 0.000 0.486 55 V N 2.578 122.506 119.914 0.024 0.000 3.541 55 V HA -0.230 3.890 4.120 -0.000 0.000 0.501 55 V C 0.991 177.093 176.094 0.012 0.000 0.682 55 V CA 1.188 63.498 62.300 0.017 0.000 2.045 55 V CB -0.606 31.220 31.823 0.005 0.000 2.474 55 V HN 0.382 nan 8.190 nan 0.000 0.507 56 E N 2.857 123.065 120.200 0.014 0.000 2.021 56 E HA 0.155 4.505 4.350 -0.000 0.000 0.189 56 E C 0.878 177.482 176.600 0.005 0.000 0.980 56 E CA 1.531 57.936 56.400 0.009 0.000 0.803 56 E CB 0.638 30.343 29.700 0.010 0.000 0.766 56 E HN 0.593 nan 8.360 nan 0.000 0.449 57 V N -1.115 118.803 119.914 0.006 0.000 3.119 57 V HA 0.607 4.727 4.120 -0.000 0.000 0.309 57 V C -1.534 174.564 176.094 0.006 0.000 1.304 57 V CA -0.573 61.728 62.300 0.002 0.000 1.057 57 V CB 2.088 33.910 31.823 -0.002 0.000 1.150 57 V HN -0.034 nan 8.190 nan 0.000 0.474 58 V N 2.253 122.171 119.914 0.005 0.000 2.823 58 V HA 0.647 4.767 4.120 -0.000 0.000 0.296 58 V C -2.122 173.981 176.094 0.015 0.000 1.250 58 V CA -0.476 61.832 62.300 0.013 0.000 0.939 58 V CB 2.110 33.935 31.823 0.003 0.000 1.062 58 V HN 0.943 nan 8.190 nan 0.000 0.433 59 N N 3.998 122.721 118.700 0.038 0.000 2.461 59 N HA 0.641 5.381 4.740 -0.000 0.000 0.284 59 N C -0.325 175.234 175.510 0.082 0.000 1.049 59 N CA -0.079 52.990 53.050 0.033 0.000 0.889 59 N CB 2.248 40.729 38.487 -0.011 0.000 1.365 59 N HN 0.973 nan 8.380 nan 0.000 0.499 60 T N -1.040 113.542 114.554 0.045 0.000 2.937 60 T HA 0.878 5.228 4.350 -0.000 0.000 0.283 60 T C -0.326 174.387 174.700 0.021 0.000 1.012 60 T CA -0.723 61.401 62.100 0.041 0.000 0.997 60 T CB 1.207 70.080 68.868 0.009 0.000 1.136 60 T HN 0.372 nan 8.240 nan 0.000 0.551 61 L N -1.317 119.896 121.223 -0.017 0.000 2.705 61 L HA 0.686 5.026 4.340 -0.000 0.000 0.260 61 L C -1.042 175.745 176.870 -0.139 0.000 0.921 61 L CA -1.158 53.647 54.840 -0.058 0.000 0.948 61 L CB 0.882 42.922 42.059 -0.031 0.000 1.427 61 L HN 0.540 nan 8.230 nan 0.000 0.432 62 V N 2.779 122.612 119.914 -0.136 0.000 2.811 62 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 62 V C 0.190 176.101 176.094 -0.304 0.000 1.063 62 V CA -0.242 61.946 62.300 -0.187 0.000 1.088 62 V CB 1.467 33.221 31.823 -0.115 0.000 0.982 62 V HN 0.623 nan 8.190 nan 0.000 0.485 63 V N 4.735 124.355 119.914 -0.490 0.000 2.444 63 V HA 0.345 4.465 4.120 -0.000 0.000 0.294 63 V C 0.643 176.492 176.094 -0.408 0.000 1.022 63 V CA -0.896 61.022 62.300 -0.636 0.000 0.850 63 V CB 1.357 32.337 31.823 -1.404 0.000 0.992 63 V HN 0.819 nan 8.190 nan 0.000 0.426 64 K N 3.171 123.442 120.400 -0.215 0.000 1.974 64 K HA -0.021 4.299 4.320 -0.000 0.000 0.232 64 K C 1.036 177.634 176.600 -0.003 0.000 1.027 64 K CA 1.795 58.032 56.287 -0.083 0.000 1.049 64 K CB -0.673 31.798 32.500 -0.048 0.000 0.732 64 K HN 1.533 nan 8.250 nan 0.000 0.452 65 G N 1.155 109.986 108.800 0.051 0.000 3.035 65 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.674 65 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.674 65 G C -0.854 174.093 174.900 0.078 0.000 1.159 65 G CA -0.163 45.015 45.100 0.130 0.000 1.098 65 G HN 0.286 nan 8.290 nan 0.000 0.473 66 K N 1.251 121.695 120.400 0.072 0.000 2.230 66 K HA 0.602 4.922 4.320 -0.000 0.000 0.253 66 K C 0.820 177.445 176.600 0.042 0.000 1.008 66 K CA -0.634 55.682 56.287 0.048 0.000 0.910 66 K CB 1.371 33.898 32.500 0.045 0.000 0.994 66 K HN 0.685 nan 8.250 nan 0.000 0.495 67 V N 0.771 120.704 119.914 0.033 0.000 3.003 67 V HA 0.152 4.272 4.120 -0.000 0.000 0.305 67 V C -0.123 175.984 176.094 0.022 0.000 1.078 67 V CA 0.261 62.579 62.300 0.030 0.000 1.083 67 V CB 1.273 33.114 31.823 0.030 0.000 1.039 67 V HN 0.890 nan 8.190 nan 0.000 0.481 68 K N 2.363 122.771 120.400 0.014 0.000 1.944 68 K HA 0.646 4.966 4.320 -0.000 0.000 0.252 68 K C -0.246 176.336 176.600 -0.031 0.000 0.834 68 K CA -0.683 55.597 56.287 -0.012 0.000 0.691 68 K CB 0.291 32.773 32.500 -0.031 0.000 1.738 68 K HN 0.705 nan 8.250 nan 0.000 0.540 69 R N 0.656 121.087 120.500 -0.115 0.000 3.181 69 R HA -0.209 4.131 4.340 -0.000 0.000 0.688 69 R C -0.639 175.613 176.300 -0.081 0.000 0.249 69 R CA 1.631 57.570 56.100 -0.269 0.000 2.104 69 R CB -1.620 28.224 30.300 -0.761 0.000 0.739 69 R HN 0.906 nan 8.270 nan 0.000 0.664 70 H N -1.794 117.280 119.070 0.007 0.000 2.718 70 H HA -0.163 4.393 4.556 -0.000 0.000 0.398 70 H C 1.512 176.844 175.328 0.006 0.000 1.981 70 H CA 0.809 56.861 56.048 0.006 0.000 1.346 70 H CB -0.996 28.769 29.762 0.005 0.000 1.414 70 H HN 0.756 nan 8.280 nan 0.000 0.487 71 G N -0.747 108.153 108.800 0.167 0.000 2.609 71 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.167 71 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.167 71 G C 1.241 176.157 174.900 0.027 0.000 1.668 71 G CA 0.920 46.060 45.100 0.067 0.000 0.886 71 G HN 0.915 nan 8.290 nan 0.000 0.378 72 Q N -0.464 119.325 119.800 -0.019 0.000 2.077 72 Q HA -0.060 4.280 4.340 -0.000 0.000 0.206 72 Q C 1.058 177.017 176.000 -0.069 0.000 0.989 72 Q CA 0.794 56.575 55.803 -0.037 0.000 0.853 72 Q CB -0.303 28.407 28.738 -0.047 0.000 0.907 72 Q HN 0.144 nan 8.270 nan 0.000 0.418 73 R N 0.457 120.845 120.500 -0.187 0.000 2.615 73 R HA 0.474 4.814 4.340 -0.000 0.000 0.270 73 R C -0.513 175.743 176.300 -0.075 0.000 1.081 73 R CA -0.483 55.422 56.100 -0.325 0.000 1.154 73 R CB 0.749 30.574 30.300 -0.791 0.000 1.063 73 R HN 0.191 nan 8.270 nan 0.000 0.519 74 I N -1.080 119.565 120.570 0.124 0.000 2.969 74 I HA 0.484 4.654 4.170 -0.000 0.000 0.307 74 I C -0.186 176.132 176.117 0.335 0.000 1.149 74 I CA -0.401 61.088 61.300 0.315 0.000 1.008 74 I CB 2.378 40.458 38.000 0.133 0.000 1.232 74 I HN 0.671 nan 8.210 nan 0.000 0.435 75 G N 3.584 112.482 108.800 0.164 0.000 2.498 75 G HA2 0.774 4.734 3.960 -0.000 0.000 0.312 75 G HA3 0.774 4.734 3.960 -0.000 0.000 0.312 75 G C -1.373 173.552 174.900 0.042 0.000 1.230 75 G CA -0.610 44.537 45.100 0.078 0.000 0.968 75 G HN 0.494 nan 8.290 nan 0.000 0.481 76 R N 0.154 120.677 120.500 0.039 0.000 2.604 76 R HA 0.335 4.675 4.340 -0.000 0.000 0.281 76 R C -0.146 176.178 176.300 0.039 0.000 1.020 76 R CA -0.724 55.398 56.100 0.038 0.000 0.899 76 R CB 2.420 32.745 30.300 0.042 0.000 1.205 76 R HN 0.632 nan 8.270 nan 0.000 0.450 77 R N 0.378 120.906 120.500 0.047 0.000 2.652 77 R HA 0.234 4.574 4.340 -0.000 0.000 0.272 77 R C 0.321 176.671 176.300 0.084 0.000 1.162 77 R CA -0.174 55.963 56.100 0.061 0.000 1.199 77 R CB 0.719 31.067 30.300 0.079 0.000 1.166 77 R HN 0.398 nan 8.270 nan 0.000 0.597 78 S N -0.691 115.073 115.700 0.108 0.000 2.730 78 S HA 0.196 4.666 4.470 -0.000 0.000 0.284 78 S C -0.856 173.888 174.600 0.240 0.000 1.153 78 S CA -0.762 57.519 58.200 0.134 0.000 0.995 78 S CB 0.858 64.124 63.200 0.109 0.000 1.058 78 S HN 0.401 nan 8.310 nan 0.000 0.552 79 D N 0.950 121.476 120.400 0.210 0.000 2.326 79 D HA 0.671 5.310 4.640 -0.000 0.000 0.251 79 D C -0.110 176.395 176.300 0.342 0.000 1.023 79 D CA -0.345 53.770 54.000 0.192 0.000 0.966 79 D CB 0.638 41.464 40.800 0.044 0.000 1.156 79 D HN 0.613 nan 8.370 nan 0.000 0.494 80 W N -1.097 120.199 121.300 -0.007 0.000 2.955 80 W HA 0.604 5.264 4.660 -0.000 0.000 0.428 80 W C -1.375 175.128 176.519 -0.026 0.000 1.041 80 W CA -0.796 56.540 57.345 -0.015 0.000 1.220 80 W CB 0.397 29.848 29.460 -0.015 0.000 1.459 80 W HN 0.223 nan 8.180 nan 0.000 0.618 81 K N 1.143 121.689 120.400 0.243 0.000 2.375 81 K HA 0.505 4.825 4.320 -0.000 0.000 0.249 81 K C -1.131 175.527 176.600 0.095 0.000 0.942 81 K CA -0.468 55.843 56.287 0.041 0.000 0.806 81 K CB 2.474 35.006 32.500 0.055 0.000 1.227 81 K HN 0.354 nan 8.250 nan 0.000 0.430 82 K N 2.027 122.379 120.400 -0.079 0.000 2.221 82 K HA 0.511 4.831 4.320 -0.000 0.000 0.258 82 K C -0.085 176.469 176.600 -0.077 0.000 0.944 82 K CA -0.437 55.781 56.287 -0.115 0.000 0.823 82 K CB 1.755 34.086 32.500 -0.283 0.000 1.113 82 K HN 0.743 nan 8.250 nan 0.000 0.431 83 A N 2.850 125.607 122.820 -0.104 0.000 1.824 83 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 83 A C 0.125 177.743 177.584 0.056 0.000 1.244 83 A CA 1.036 53.047 52.037 -0.043 0.000 0.604 83 A CB -0.799 18.168 19.000 -0.056 0.000 0.900 83 A HN 0.977 nan 8.150 nan 0.000 0.455 84 Y N -1.702 118.587 120.300 -0.017 0.000 3.389 84 Y HA -0.231 4.319 4.550 -0.000 0.000 0.213 84 Y C 1.265 177.157 175.900 -0.013 0.000 1.272 84 Y CA -0.185 57.908 58.100 -0.012 0.000 1.444 84 Y CB -2.003 36.444 38.460 -0.022 0.000 1.445 84 Y HN 0.099 nan 8.280 nan 0.000 0.583 85 V N -0.390 119.592 119.914 0.114 0.000 2.252 85 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 85 V C 1.309 177.438 176.094 0.058 0.000 1.056 85 V CA 2.324 64.657 62.300 0.056 0.000 1.022 85 V CB -0.850 30.980 31.823 0.011 0.000 0.641 85 V HN 0.989 nan 8.190 nan 0.000 0.445 86 T N -1.574 113.025 114.554 0.075 0.000 0.915 86 T HA -0.203 4.147 4.350 -0.000 0.000 0.734 86 T C -0.716 174.009 174.700 0.041 0.000 0.985 86 T CA 0.151 62.285 62.100 0.057 0.000 3.878 86 T CB -2.014 66.878 68.868 0.040 0.000 2.195 86 T HN 0.298 nan 8.240 nan 0.000 0.387 87 L N 3.146 124.396 121.223 0.045 0.000 2.468 87 L HA 0.492 4.832 4.340 -0.000 0.000 0.254 87 L C 2.060 178.948 176.870 0.030 0.000 1.171 87 L CA -1.235 53.629 54.840 0.040 0.000 0.809 87 L CB 0.268 42.358 42.059 0.052 0.000 1.155 87 L HN 0.546 nan 8.230 nan 0.000 0.473 88 K N 0.712 121.128 120.400 0.028 0.000 1.987 88 K HA -0.062 4.258 4.320 -0.000 0.000 0.222 88 K C 0.926 177.538 176.600 0.021 0.000 1.029 88 K CA 1.599 57.898 56.287 0.021 0.000 1.011 88 K CB 0.115 32.627 32.500 0.020 0.000 0.769 88 K HN 0.559 nan 8.250 nan 0.000 0.444 89 E N -2.299 117.914 120.200 0.021 0.000 2.679 89 E HA 0.147 4.497 4.350 -0.000 0.000 0.221 89 E C 0.490 177.103 176.600 0.021 0.000 0.928 89 E CA 0.127 56.538 56.400 0.019 0.000 1.296 89 E CB 1.048 30.757 29.700 0.015 0.000 1.235 89 E HN 0.395 nan 8.360 nan 0.000 0.622 90 G N 1.895 110.710 108.800 0.024 0.000 4.125 90 G HA2 0.099 4.059 3.960 -0.000 0.000 0.301 90 G HA3 0.099 4.059 3.960 -0.000 0.000 0.301 90 G C 0.198 175.117 174.900 0.031 0.000 1.273 90 G CA -0.336 44.779 45.100 0.025 0.000 1.095 90 G HN -0.091 nan 8.290 nan 0.000 0.582 91 Q N -0.045 119.775 119.800 0.034 0.000 2.269 91 Q HA 0.064 4.404 4.340 -0.000 0.000 0.300 91 Q C 0.226 176.247 176.000 0.035 0.000 1.070 91 Q CA 0.776 56.604 55.803 0.041 0.000 0.957 91 Q CB 0.602 29.365 28.738 0.042 0.000 1.131 91 Q HN 0.589 nan 8.270 nan 0.000 0.377 92 N N 0.722 119.446 118.700 0.039 0.000 2.801 92 N HA 0.152 4.892 4.740 -0.000 0.000 0.280 92 N C -0.717 174.805 175.510 0.021 0.000 0.835 92 N CA -0.249 52.816 53.050 0.025 0.000 1.145 92 N CB 0.656 39.154 38.487 0.018 0.000 1.516 92 N HN 0.198 nan 8.380 nan 0.000 1.122 93 L N 0.000 121.239 121.223 0.026 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 93 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502