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 3kwq_1_C DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKKXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXT 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.588 177.584 0.007 0.000 1.274 14 A CA 0.000 52.040 52.037 0.005 0.000 0.836 14 A CB 0.000 19.002 19.000 0.003 0.000 0.831 15 K N 1.800 122.205 120.400 0.009 0.000 2.298 15 K HA 0.455 4.775 4.320 -0.000 0.000 0.280 15 K C 0.904 177.512 176.600 0.014 0.000 1.032 15 K CA 0.146 56.439 56.287 0.011 0.000 0.958 15 K CB 0.981 33.488 32.500 0.012 0.000 0.978 15 K HN 0.792 nan 8.250 nan 0.000 0.472 16 T N -0.119 114.444 114.554 0.015 0.000 2.856 16 T HA 0.068 4.418 4.350 -0.000 0.000 0.306 16 T C 1.172 175.887 174.700 0.026 0.000 1.062 16 T CA -0.360 61.752 62.100 0.019 0.000 1.083 16 T CB 0.859 69.740 68.868 0.021 0.000 0.984 16 T HN 0.528 nan 8.240 nan 0.000 0.542 17 R N 0.930 121.450 120.500 0.033 0.000 2.115 17 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 17 R C 2.852 179.179 176.300 0.045 0.000 1.111 17 R CA 1.173 57.299 56.100 0.042 0.000 0.976 17 R CB -0.468 29.866 30.300 0.057 0.000 0.870 17 R HN 0.679 nan 8.270 nan 0.000 0.445 18 S N 0.794 116.523 115.700 0.048 0.000 2.359 18 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 18 S C 2.130 176.755 174.600 0.041 0.000 1.035 18 S CA 1.816 60.048 58.200 0.054 0.000 1.018 18 S CB -0.236 63.002 63.200 0.063 0.000 0.876 18 S HN 0.509 nan 8.310 nan 0.000 0.448 19 S N 2.179 117.899 115.700 0.033 0.000 2.382 19 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 19 S C 1.777 176.390 174.600 0.021 0.000 1.027 19 S CA 0.787 59.002 58.200 0.025 0.000 0.991 19 S CB -0.430 62.782 63.200 0.021 0.000 0.823 19 S HN 0.422 nan 8.310 nan 0.000 0.469 20 R N 1.239 121.752 120.500 0.023 0.000 2.159 20 R HA 0.078 4.418 4.340 -0.000 0.000 0.237 20 R C 2.264 178.574 176.300 0.016 0.000 1.131 20 R CA 1.281 57.393 56.100 0.019 0.000 0.982 20 R CB -0.494 29.820 30.300 0.023 0.000 0.868 20 R HN 0.620 nan 8.270 nan 0.000 0.453 21 A N -0.417 122.414 122.820 0.019 0.000 2.348 21 A HA 0.302 4.622 4.320 -0.000 0.000 0.224 21 A C 1.234 178.819 177.584 0.000 0.000 1.227 21 A CA 0.529 52.572 52.037 0.010 0.000 0.885 21 A CB 0.411 19.421 19.000 0.016 0.000 0.933 21 A HN 0.376 nan 8.150 nan 0.000 0.506 22 G N -0.688 108.117 108.800 0.008 0.000 2.137 22 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.237 22 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.237 22 G C -0.010 174.896 174.900 0.010 0.000 1.002 22 G CA 0.494 45.596 45.100 0.004 0.000 0.702 22 G HN 0.455 nan 8.290 nan 0.000 0.515 23 L N -1.316 119.924 121.223 0.028 0.000 2.298 23 L HA 0.601 4.941 4.340 -0.000 0.000 0.268 23 L C 1.205 178.128 176.870 0.090 0.000 1.010 23 L CA -1.234 53.637 54.840 0.052 0.000 0.812 23 L CB 1.143 43.241 42.059 0.064 0.000 1.331 23 L HN -0.055 nan 8.230 nan 0.000 0.450 24 Q N -0.114 119.779 119.800 0.155 0.000 2.442 24 Q HA 0.246 4.586 4.340 -0.000 0.000 0.228 24 Q C -0.220 175.930 176.000 0.250 0.000 0.902 24 Q CA 0.368 56.283 55.803 0.187 0.000 0.933 24 Q CB 0.385 29.258 28.738 0.226 0.000 1.071 24 Q HN 0.329 nan 8.270 nan 0.000 0.562 25 F N 4.414 124.372 119.950 0.013 0.000 2.538 25 F HA 0.129 4.656 4.527 -0.000 0.000 0.371 25 F C -1.575 174.237 175.800 0.020 0.000 1.087 25 F CA -2.582 55.428 58.000 0.016 0.000 1.250 25 F CB 0.249 39.260 39.000 0.017 0.000 1.110 25 F HN -0.072 nan 8.300 nan 0.000 0.570 26 P HA -0.036 nan 4.420 nan 0.000 0.257 26 P C 0.790 178.145 177.300 0.092 0.000 1.269 26 P CA 0.361 63.493 63.100 0.053 0.000 1.122 26 P CB 0.265 31.960 31.700 -0.008 0.000 1.285 27 V N 3.879 123.856 119.914 0.104 0.000 2.490 27 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 27 V C 2.799 178.970 176.094 0.129 0.000 1.061 27 V CA 2.505 64.875 62.300 0.117 0.000 1.064 27 V CB -1.520 30.367 31.823 0.106 0.000 0.670 27 V HN 0.524 nan 8.190 nan 0.000 0.461 28 G N -0.279 108.575 108.800 0.091 0.000 2.442 28 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 28 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 28 G C 1.729 176.674 174.900 0.076 0.000 1.141 28 G CA 1.124 46.266 45.100 0.069 0.000 0.763 28 G HN 0.461 nan 8.290 nan 0.000 0.554 29 R N -0.379 120.162 120.500 0.067 0.000 2.052 29 R HA 0.072 4.412 4.340 -0.000 0.000 0.226 29 R C 2.774 179.130 176.300 0.093 0.000 1.145 29 R CA 1.124 57.259 56.100 0.059 0.000 0.952 29 R CB -0.647 29.669 30.300 0.026 0.000 0.847 29 R HN 0.131 nan 8.270 nan 0.000 0.431 30 V N 1.380 121.354 119.914 0.101 0.000 2.252 30 V HA -0.396 3.724 4.120 -0.000 0.000 0.255 30 V C 2.433 178.605 176.094 0.129 0.000 1.071 30 V CA 2.426 64.788 62.300 0.104 0.000 1.050 30 V CB -0.976 30.911 31.823 0.107 0.000 0.654 30 V HN 0.532 nan 8.190 nan 0.000 0.448 31 H N 0.449 119.546 119.070 0.045 0.000 2.290 31 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 31 H C 2.533 177.889 175.328 0.046 0.000 1.087 31 H CA 2.415 58.488 56.048 0.042 0.000 1.291 31 H CB -0.290 29.495 29.762 0.038 0.000 1.369 31 H HN 0.256 nan 8.280 nan 0.000 0.492 32 R N 0.515 121.146 120.500 0.219 0.000 2.091 32 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 32 R C 2.703 179.084 176.300 0.136 0.000 1.136 32 R CA 1.404 57.579 56.100 0.125 0.000 0.959 32 R CB -0.433 29.900 30.300 0.055 0.000 0.856 32 R HN 0.360 nan 8.270 nan 0.000 0.437 33 L N 0.652 121.952 121.223 0.129 0.000 2.083 33 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 33 L C 2.582 179.565 176.870 0.190 0.000 1.083 33 L CA 0.895 55.815 54.840 0.133 0.000 0.752 33 L CB -0.399 41.725 42.059 0.107 0.000 0.899 33 L HN 0.257 nan 8.230 nan 0.000 0.433 34 L N -0.480 120.842 121.223 0.165 0.000 2.129 34 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 34 L C 2.827 179.861 176.870 0.273 0.000 1.087 34 L CA 1.353 56.299 54.840 0.177 0.000 0.757 34 L CB -0.326 41.761 42.059 0.048 0.000 0.896 34 L HN 0.293 nan 8.230 nan 0.000 0.434 35 R N 0.136 120.763 120.500 0.211 0.000 2.057 35 R HA -0.119 4.221 4.340 -0.000 0.000 0.224 35 R C 2.220 178.587 176.300 0.111 0.000 1.136 35 R CA 1.161 57.358 56.100 0.161 0.000 0.968 35 R CB -0.257 30.128 30.300 0.140 0.000 0.863 35 R HN 0.300 nan 8.270 nan 0.000 0.433 36 K N 0.675 121.135 120.400 0.100 0.000 2.442 36 K HA -0.034 4.286 4.320 -0.000 0.000 0.198 36 K C 1.573 178.188 176.600 0.025 0.000 1.042 36 K CA 1.560 57.880 56.287 0.055 0.000 0.958 36 K CB 0.058 32.590 32.500 0.053 0.000 0.766 36 K HN 0.196 nan 8.250 nan 0.000 0.474 37 G N 0.857 109.696 108.800 0.064 0.000 2.683 37 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.213 37 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.213 37 G C -0.206 174.385 174.900 -0.515 0.000 1.142 37 G CA 0.007 45.020 45.100 -0.145 0.000 0.793 37 G HN 0.497 nan 8.290 nan 0.000 0.534 38 N N -1.486 117.068 118.700 -0.243 0.000 2.756 38 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 38 N C 0.161 175.496 175.510 -0.292 0.000 1.062 38 N CA 0.408 53.335 53.050 -0.205 0.000 0.696 38 N CB -1.703 36.679 38.487 -0.175 0.000 0.946 38 N HN 0.511 nan 8.380 nan 0.000 0.548 39 Y N -1.133 119.173 120.300 0.011 0.000 2.544 39 Y HA 0.442 4.992 4.550 -0.000 0.000 0.286 39 Y C 1.428 177.329 175.900 0.002 0.000 1.141 39 Y CA 0.859 58.962 58.100 0.005 0.000 1.299 39 Y CB 0.468 38.930 38.460 0.003 0.000 1.030 39 Y HN 0.418 nan 8.280 nan 0.000 0.543 40 A N -1.154 121.727 122.820 0.103 0.000 2.490 40 A HA 0.358 4.678 4.320 -0.000 0.000 0.292 40 A C 0.275 177.887 177.584 0.046 0.000 1.047 40 A CA -0.671 51.404 52.037 0.064 0.000 0.632 40 A CB 0.358 19.401 19.000 0.072 0.000 1.323 40 A HN -0.111 nan 8.150 nan 0.000 0.448 41 E N 0.171 120.391 120.200 0.033 0.000 2.015 41 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 41 E C 0.389 177.013 176.600 0.039 0.000 0.991 41 E CA 1.278 57.695 56.400 0.028 0.000 0.802 41 E CB -0.053 29.659 29.700 0.020 0.000 0.759 41 E HN 0.523 nan 8.360 nan 0.000 0.447 42 R N -0.658 119.866 120.500 0.039 0.000 2.832 42 R HA 0.580 4.920 4.340 -0.000 0.000 0.271 42 R C -0.868 175.459 176.300 0.044 0.000 0.996 42 R CA -0.620 55.508 56.100 0.046 0.000 0.977 42 R CB 2.247 32.567 30.300 0.035 0.000 1.168 42 R HN -0.192 nan 8.270 nan 0.000 0.482 43 V N 1.427 121.371 119.914 0.050 0.000 2.482 43 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 43 V C 0.516 176.595 176.094 -0.025 0.000 1.026 43 V CA -0.881 61.422 62.300 0.004 0.000 0.856 43 V CB 1.751 33.571 31.823 -0.006 0.000 1.001 43 V HN 0.963 nan 8.190 nan 0.000 0.424 44 G N 3.156 111.926 108.800 -0.049 0.000 2.825 44 G HA2 0.285 4.245 3.960 -0.000 0.000 0.241 44 G HA3 0.285 4.245 3.960 -0.000 0.000 0.241 44 G C 0.959 175.818 174.900 -0.068 0.000 1.239 44 G CA 0.347 45.423 45.100 -0.041 0.000 0.859 44 G HN 1.161 nan 8.290 nan 0.000 0.598 45 A N -0.195 122.622 122.820 -0.005 0.000 2.267 45 A HA 0.412 4.732 4.320 -0.000 0.000 0.213 45 A C 2.202 179.791 177.584 0.009 0.000 1.192 45 A CA 1.302 53.360 52.037 0.035 0.000 0.851 45 A CB 0.093 19.147 19.000 0.089 0.000 0.881 45 A HN 0.971 nan 8.150 nan 0.000 0.494 46 G N -0.594 108.201 108.800 -0.008 0.000 2.545 46 G HA2 0.250 4.210 3.960 -0.000 0.000 0.212 46 G HA3 0.250 4.210 3.960 -0.000 0.000 0.212 46 G C 1.612 176.523 174.900 0.017 0.000 1.144 46 G CA 0.991 46.105 45.100 0.023 0.000 0.813 46 G HN 0.571 nan 8.290 nan 0.000 0.531 47 A N 2.471 125.258 122.820 -0.056 0.000 1.848 47 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 47 A C 0.980 178.532 177.584 -0.052 0.000 1.220 47 A CA 2.406 54.397 52.037 -0.077 0.000 0.645 47 A CB -1.550 17.365 19.000 -0.141 0.000 0.842 47 A HN 0.364 nan 8.150 nan 0.000 0.451 48 P HA -0.184 nan 4.420 nan 0.000 0.218 48 P C 1.688 179.006 177.300 0.030 0.000 1.154 48 P CA 2.126 65.179 63.100 -0.079 0.000 0.872 48 P CB -0.364 31.246 31.700 -0.150 0.000 0.790 49 V N -0.914 119.028 119.914 0.046 0.000 2.237 49 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 49 V C 2.658 178.796 176.094 0.073 0.000 1.046 49 V CA 1.937 64.275 62.300 0.063 0.000 1.007 49 V CB -1.461 30.397 31.823 0.057 0.000 0.638 49 V HN -0.039 nan 8.190 nan 0.000 0.445 50 Y N -0.155 120.128 120.300 -0.029 0.000 2.014 50 Y HA -0.361 4.189 4.550 -0.000 0.000 0.272 50 Y C 2.372 178.251 175.900 -0.034 0.000 1.164 50 Y CA 2.354 60.432 58.100 -0.036 0.000 1.114 50 Y CB -0.406 38.028 38.460 -0.043 0.000 0.961 50 Y HN 0.198 nan 8.280 nan 0.000 0.489 51 L N 0.509 121.862 121.223 0.217 0.000 1.963 51 L HA -0.306 4.034 4.340 -0.000 0.000 0.220 51 L C 2.520 179.429 176.870 0.064 0.000 1.076 51 L CA 2.469 57.381 54.840 0.119 0.000 0.772 51 L CB -1.599 40.489 42.059 0.049 0.000 0.892 51 L HN 0.332 nan 8.230 nan 0.000 0.435 52 A N -0.715 122.150 122.820 0.074 0.000 1.927 52 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 52 A C 2.443 180.012 177.584 -0.024 0.000 1.185 52 A CA 2.785 54.881 52.037 0.099 0.000 0.639 52 A CB -1.417 17.669 19.000 0.143 0.000 0.820 52 A HN 0.714 nan 8.150 nan 0.000 0.451 53 A N -0.890 121.897 122.820 -0.055 0.000 1.908 53 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 53 A C 2.258 179.752 177.584 -0.150 0.000 1.181 53 A CA 1.925 53.881 52.037 -0.135 0.000 0.627 53 A CB -0.922 17.960 19.000 -0.198 0.000 0.818 53 A HN 0.465 nan 8.150 nan 0.000 0.445 54 V N 0.015 119.868 119.914 -0.102 0.000 2.358 54 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 54 V C 2.563 178.630 176.094 -0.045 0.000 1.047 54 V CA 1.806 64.093 62.300 -0.020 0.000 1.035 54 V CB -0.783 31.070 31.823 0.050 0.000 0.658 54 V HN 0.558 nan 8.190 nan 0.000 0.452 55 L N -0.038 121.122 121.223 -0.105 0.000 1.989 55 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 55 L C 2.663 179.202 176.870 -0.551 0.000 1.071 55 L CA 2.298 57.035 54.840 -0.173 0.000 0.749 55 L CB -0.676 41.386 42.059 0.005 0.000 0.890 55 L HN 0.433 nan 8.230 nan 0.000 0.431 56 E N -0.415 119.179 120.200 -1.009 0.000 2.097 56 E HA -0.316 4.034 4.350 -0.000 0.000 0.196 56 E C 2.216 178.532 176.600 -0.473 0.000 1.000 56 E CA 1.789 57.407 56.400 -1.303 0.000 0.804 56 E CB -0.235 28.945 29.700 -0.868 0.000 0.740 56 E HN 0.482 nan 8.360 nan 0.000 0.454 57 Y N 1.127 121.213 120.300 -0.356 0.000 2.145 57 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 57 Y C 1.928 177.734 175.900 -0.155 0.000 1.145 57 Y CA 1.612 59.588 58.100 -0.207 0.000 1.148 57 Y CB -0.409 37.953 38.460 -0.164 0.000 0.981 57 Y HN 0.024 nan 8.280 nan 0.000 0.507 58 L N 0.005 120.992 121.223 -0.393 0.000 2.191 58 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 58 L C 2.413 179.112 176.870 -0.284 0.000 1.103 58 L CA 1.839 56.424 54.840 -0.425 0.000 0.769 58 L CB -0.875 41.074 42.059 -0.185 0.000 0.908 58 L HN 0.441 nan 8.230 nan 0.000 0.438 59 T N -4.006 110.421 114.554 -0.213 0.000 3.067 59 T HA 0.112 4.462 4.350 -0.000 0.000 0.261 59 T C 1.727 176.374 174.700 -0.088 0.000 1.110 59 T CA 0.608 62.658 62.100 -0.084 0.000 1.113 59 T CB 0.144 69.058 68.868 0.076 0.000 0.917 59 T HN 0.257 nan 8.240 nan 0.000 0.499 60 A N 1.285 124.010 122.820 -0.158 0.000 1.984 60 A HA 0.208 4.528 4.320 -0.000 0.000 0.214 60 A C 2.234 179.735 177.584 -0.139 0.000 1.173 60 A CA 1.150 53.125 52.037 -0.103 0.000 0.673 60 A CB -0.488 18.468 19.000 -0.073 0.000 0.830 60 A HN 0.485 nan 8.150 nan 0.000 0.453 61 E N 0.436 120.473 120.200 -0.273 0.000 2.047 61 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 61 E C 1.736 178.249 176.600 -0.145 0.000 0.987 61 E CA 1.451 57.697 56.400 -0.257 0.000 0.799 61 E CB -0.320 29.112 29.700 -0.447 0.000 0.752 61 E HN 0.559 nan 8.360 nan 0.000 0.449 62 I N -0.116 120.373 120.570 -0.134 0.000 2.315 62 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 62 I C 1.851 177.943 176.117 -0.041 0.000 1.117 62 I CA 0.844 62.100 61.300 -0.073 0.000 1.404 62 I CB 0.048 38.013 38.000 -0.059 0.000 1.071 62 I HN 0.197 nan 8.210 nan 0.000 0.419 63 L N 0.592 121.793 121.223 -0.036 0.000 2.141 63 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 63 L C 2.452 179.311 176.870 -0.018 0.000 1.094 63 L CA 1.321 56.154 54.840 -0.012 0.000 0.763 63 L CB -0.582 41.477 42.059 0.002 0.000 0.908 63 L HN 0.325 nan 8.230 nan 0.000 0.437 64 E N 1.057 121.238 120.200 -0.031 0.000 2.031 64 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 64 E C 2.186 178.769 176.600 -0.029 0.000 0.994 64 E CA 1.432 57.815 56.400 -0.028 0.000 0.800 64 E CB -0.266 29.415 29.700 -0.032 0.000 0.752 64 E HN 0.376 nan 8.360 nan 0.000 0.447 65 L N 0.114 121.318 121.223 -0.031 0.000 2.093 65 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 65 L C 2.625 179.481 176.870 -0.023 0.000 1.085 65 L CA 0.980 55.805 54.840 -0.026 0.000 0.755 65 L CB -0.697 41.347 42.059 -0.025 0.000 0.904 65 L HN 0.274 nan 8.230 nan 0.000 0.435 66 A N 0.671 123.484 122.820 -0.013 0.000 1.858 66 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 66 A C 2.444 179.999 177.584 -0.048 0.000 1.190 66 A CA 1.780 53.819 52.037 0.002 0.000 0.617 66 A CB -1.399 17.620 19.000 0.031 0.000 0.827 66 A HN 0.417 nan 8.150 nan 0.000 0.443 67 G N 0.096 108.871 108.800 -0.042 0.000 2.513 67 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 67 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 67 G C 1.459 176.302 174.900 -0.095 0.000 1.160 67 G CA 1.305 46.366 45.100 -0.064 0.000 0.767 67 G HN 0.527 nan 8.290 nan 0.000 0.571 68 N N 1.223 119.881 118.700 -0.070 0.000 2.084 68 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 68 N C 2.539 177.991 175.510 -0.096 0.000 1.030 68 N CA 1.407 54.416 53.050 -0.068 0.000 0.849 68 N CB -0.668 37.794 38.487 -0.042 0.000 1.012 68 N HN 0.318 nan 8.380 nan 0.000 0.423 69 A N 0.814 123.572 122.820 -0.103 0.000 1.978 69 A HA -0.010 4.309 4.320 -0.000 0.000 0.220 69 A C 2.260 179.681 177.584 -0.271 0.000 1.170 69 A CA 1.922 53.892 52.037 -0.113 0.000 0.636 69 A CB -0.681 18.294 19.000 -0.041 0.000 0.810 69 A HN 0.336 nan 8.150 nan 0.000 0.448 70 A N -0.732 121.803 122.820 -0.475 0.000 2.066 70 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 70 A C 2.143 179.550 177.584 -0.296 0.000 1.157 70 A CA 1.374 52.967 52.037 -0.739 0.000 0.670 70 A CB -0.377 18.212 19.000 -0.686 0.000 0.804 70 A HN 0.579 nan 8.150 nan 0.000 0.453 71 R N -0.087 120.305 120.500 -0.180 0.000 2.075 71 R HA -0.088 4.252 4.340 -0.000 0.000 0.226 71 R C 0.889 177.146 176.300 -0.072 0.000 1.114 71 R CA 1.403 57.445 56.100 -0.097 0.000 0.972 71 R CB -0.197 30.062 30.300 -0.069 0.000 0.869 71 R HN 0.325 nan 8.270 nan 0.000 0.437 72 D N 0.533 120.890 120.400 -0.072 0.000 2.309 72 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 72 D C 0.295 176.581 176.300 -0.024 0.000 0.968 72 D CA 0.849 54.826 54.000 -0.039 0.000 0.882 72 D CB -0.076 40.706 40.800 -0.029 0.000 0.918 72 D HN 0.268 nan 8.370 nan 0.000 0.503 73 N N 0.605 119.284 118.700 -0.034 0.000 2.275 73 N HA 0.042 4.782 4.740 -0.000 0.000 0.236 73 N C -0.409 175.108 175.510 0.012 0.000 1.154 73 N CA -0.080 52.977 53.050 0.011 0.000 0.866 73 N CB 0.659 39.191 38.487 0.074 0.000 1.093 73 N HN 0.112 nan 8.380 nan 0.000 0.515 74 K N 0.679 121.072 120.400 -0.011 0.000 3.278 74 K HA -0.191 4.129 4.320 -0.000 0.000 0.270 74 K C -0.515 176.088 176.600 0.005 0.000 0.955 74 K CA 0.882 57.166 56.287 -0.005 0.000 0.723 74 K CB -0.755 31.747 32.500 0.004 0.000 1.382 74 K HN 0.141 nan 8.250 nan 0.000 0.461 75 K N -0.718 119.678 120.400 -0.008 0.000 2.395 75 K HA 0.336 4.656 4.320 -0.000 0.000 0.247 75 K C 0.767 177.363 176.600 -0.007 0.000 0.973 75 K CA -0.770 55.529 56.287 0.020 0.000 0.828 75 K CB 1.798 34.354 32.500 0.095 0.000 1.272 75 K HN -0.098 nan 8.250 nan 0.000 0.439 76 T N 0.113 114.676 114.554 0.015 0.000 2.990 76 T HA 0.073 4.423 4.350 -0.000 0.000 0.250 76 T C 0.256 174.967 174.700 0.018 0.000 1.041 76 T CA 0.328 62.431 62.100 0.005 0.000 1.010 76 T CB 0.314 69.187 68.868 0.008 0.000 1.003 76 T HN 0.326 nan 8.240 nan 0.000 0.499 77 R N 1.584 122.115 120.500 0.052 0.000 2.439 77 R HA 0.443 4.783 4.340 -0.000 0.000 0.310 77 R C -1.064 175.326 176.300 0.150 0.000 0.955 77 R CA -0.547 55.596 56.100 0.071 0.000 0.853 77 R CB 0.588 30.921 30.300 0.055 0.000 1.171 77 R HN 0.192 nan 8.270 nan 0.000 0.449 78 I N 6.741 127.401 120.570 0.150 0.000 2.683 78 I HA 0.037 4.207 4.170 -0.000 0.000 0.286 78 I C 0.786 177.021 176.117 0.197 0.000 1.175 78 I CA 0.303 61.781 61.300 0.297 0.000 1.429 78 I CB 0.368 38.461 38.000 0.156 0.000 1.371 78 I HN 0.544 nan 8.210 nan 0.000 0.569 79 I N 3.991 124.632 120.570 0.119 0.000 3.067 79 I HA 0.503 4.673 4.170 -0.000 0.000 0.312 79 I C -2.238 173.789 176.117 -0.149 0.000 1.073 79 I CA -2.416 58.811 61.300 -0.121 0.000 1.016 79 I CB 1.273 39.118 38.000 -0.259 0.000 1.227 79 I HN 0.220 nan 8.210 nan 0.000 0.456 80 P HA -0.259 nan 4.420 nan 0.000 0.217 80 P C 1.559 178.808 177.300 -0.086 0.000 1.162 80 P CA 2.060 65.118 63.100 -0.070 0.000 0.901 80 P CB -0.103 31.561 31.700 -0.060 0.000 0.793 81 R N -0.690 119.714 120.500 -0.159 0.000 2.119 81 R HA -0.240 4.100 4.340 -0.000 0.000 0.246 81 R C 2.137 178.411 176.300 -0.044 0.000 1.146 81 R CA 2.023 58.047 56.100 -0.128 0.000 0.962 81 R CB -1.263 28.929 30.300 -0.178 0.000 0.863 81 R HN 0.364 nan 8.270 nan 0.000 0.442 82 H N -0.362 118.707 119.070 -0.002 0.000 2.357 82 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 82 H C 2.088 177.413 175.328 -0.005 0.000 1.082 82 H CA 1.349 57.395 56.048 -0.003 0.000 1.342 82 H CB -0.022 29.738 29.762 -0.003 0.000 1.389 82 H HN 0.153 nan 8.280 nan 0.000 0.511 83 L N 0.470 121.758 121.223 0.109 0.000 2.083 83 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 83 L C 2.672 179.564 176.870 0.037 0.000 1.083 83 L CA 1.189 56.063 54.840 0.058 0.000 0.752 83 L CB -0.210 41.869 42.059 0.034 0.000 0.899 83 L HN 0.302 nan 8.230 nan 0.000 0.433 84 Q N 0.454 120.272 119.800 0.030 0.000 2.046 84 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 84 Q C 2.228 178.243 176.000 0.025 0.000 0.975 84 Q CA 1.551 57.365 55.803 0.018 0.000 0.836 84 Q CB -0.236 28.506 28.738 0.008 0.000 0.896 84 Q HN 0.416 nan 8.270 nan 0.000 0.428 85 L N 0.104 121.352 121.223 0.041 0.000 2.081 85 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 85 L C 2.429 179.315 176.870 0.027 0.000 1.080 85 L CA 1.138 56.001 54.840 0.039 0.000 0.754 85 L CB -0.745 41.352 42.059 0.063 0.000 0.893 85 L HN 0.402 nan 8.230 nan 0.000 0.433 86 A N -0.478 122.359 122.820 0.029 0.000 1.873 86 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 86 A C 2.300 179.886 177.584 0.003 0.000 1.186 86 A CA 1.528 53.572 52.037 0.012 0.000 0.616 86 A CB -0.721 18.285 19.000 0.010 0.000 0.823 86 A HN 0.156 nan 8.150 nan 0.000 0.442 87 V N 0.594 120.510 119.914 0.004 0.000 2.223 87 V HA -0.234 3.886 4.120 -0.000 0.000 0.244 87 V C 2.583 178.677 176.094 0.000 0.000 1.045 87 V CA 2.050 64.349 62.300 -0.002 0.000 1.000 87 V CB -0.848 30.975 31.823 -0.000 0.000 0.635 87 V HN 0.456 nan 8.190 nan 0.000 0.445 88 R N 0.694 121.197 120.500 0.004 0.000 2.249 88 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 88 R C 1.600 177.902 176.300 0.004 0.000 1.121 88 R CA 0.705 56.807 56.100 0.004 0.000 0.997 88 R CB -1.101 29.202 30.300 0.006 0.000 0.867 88 R HN 0.519 nan 8.270 nan 0.000 0.465 89 N N 0.803 119.505 118.700 0.004 0.000 2.299 89 N HA -0.054 4.686 4.740 -0.000 0.000 0.187 89 N C -0.637 174.873 175.510 0.000 0.000 1.099 89 N CA 0.199 53.251 53.050 0.003 0.000 0.867 89 N CB 0.336 38.826 38.487 0.004 0.000 0.974 89 N HN 0.172 nan 8.380 nan 0.000 0.477 90 D N 0.417 120.816 120.400 -0.002 0.000 2.414 90 D HA 0.141 4.781 4.640 -0.000 0.000 0.232 90 D C 0.915 177.213 176.300 -0.002 0.000 1.070 90 D CA -0.297 53.700 54.000 -0.004 0.000 0.839 90 D CB 1.262 42.056 40.800 -0.010 0.000 1.079 90 D HN -0.084 nan 8.370 nan 0.000 0.521 91 E N 2.174 122.374 120.200 0.001 0.000 2.082 91 E HA -0.310 4.040 4.350 -0.000 0.000 0.215 91 E C 1.140 177.741 176.600 0.003 0.000 1.048 91 E CA 1.753 58.154 56.400 0.002 0.000 0.869 91 E CB 0.237 29.939 29.700 0.004 0.000 0.773 91 E HN 0.657 nan 8.360 nan 0.000 0.466 92 E N 0.349 120.550 120.200 0.003 0.000 2.031 92 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 92 E C 2.388 178.987 176.600 -0.001 0.000 0.994 92 E CA 0.761 57.164 56.400 0.005 0.000 0.800 92 E CB -0.177 29.529 29.700 0.010 0.000 0.752 92 E HN 0.228 nan 8.360 nan 0.000 0.447 93 L N 1.380 122.598 121.223 -0.009 0.000 2.043 93 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 93 L C 2.447 179.313 176.870 -0.007 0.000 1.075 93 L CA 1.298 56.129 54.840 -0.015 0.000 0.752 93 L CB -0.459 41.585 42.059 -0.024 0.000 0.891 93 L HN 0.193 nan 8.230 nan 0.000 0.432 94 N N 0.234 118.932 118.700 -0.004 0.000 2.205 94 N HA -0.250 4.490 4.740 -0.000 0.000 0.186 94 N C 1.739 177.250 175.510 0.002 0.000 1.015 94 N CA 1.489 54.539 53.050 -0.000 0.000 0.862 94 N CB 0.001 38.489 38.487 0.001 0.000 0.986 94 N HN 0.207 nan 8.380 nan 0.000 0.429 95 K N -0.475 119.926 120.400 0.002 0.000 2.044 95 K HA -0.036 4.283 4.320 -0.000 0.000 0.204 95 K C 1.810 178.413 176.600 0.005 0.000 1.049 95 K CA 0.718 57.007 56.287 0.005 0.000 0.945 95 K CB -0.283 32.221 32.500 0.006 0.000 0.724 95 K HN 0.180 nan 8.250 nan 0.000 0.440 96 L N 1.230 122.456 121.223 0.004 0.000 2.261 96 L HA -0.074 4.266 4.340 -0.000 0.000 0.216 96 L C 0.815 177.688 176.870 0.004 0.000 1.114 96 L CA 1.672 56.515 54.840 0.005 0.000 0.777 96 L CB 0.021 42.081 42.059 0.001 0.000 0.910 96 L HN 0.173 nan 8.230 nan 0.000 0.440 97 L N -0.931 120.293 121.223 0.002 0.000 3.209 97 L HA 0.345 4.685 4.340 -0.000 0.000 0.279 97 L C 1.648 178.521 176.870 0.004 0.000 1.301 97 L CA 0.176 55.019 54.840 0.004 0.000 1.004 97 L CB 0.012 42.072 42.059 0.001 0.000 1.402 97 L HN 0.136 nan 8.230 nan 0.000 0.577 98 G N 0.014 108.817 108.800 0.005 0.000 2.598 98 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.215 98 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.215 98 G C 1.291 176.194 174.900 0.005 0.000 1.131 98 G CA 0.204 45.307 45.100 0.005 0.000 0.785 98 G HN 0.193 nan 8.290 nan 0.000 0.539 99 R N -0.154 120.350 120.500 0.006 0.000 2.629 99 R HA 0.298 4.638 4.340 -0.000 0.000 0.408 99 R C -0.621 175.683 176.300 0.007 0.000 1.057 99 R CA -0.146 55.958 56.100 0.007 0.000 1.119 99 R CB 0.601 30.906 30.300 0.008 0.000 1.403 99 R HN 0.178 nan 8.270 nan 0.000 0.576 100 V N 0.990 120.908 119.914 0.006 0.000 2.612 100 V HA 0.410 4.530 4.120 -0.000 0.000 0.301 100 V C 0.199 176.296 176.094 0.005 0.000 1.046 100 V CA -0.230 62.074 62.300 0.007 0.000 0.946 100 V CB 2.195 34.022 31.823 0.007 0.000 1.003 100 V HN 0.052 nan 8.190 nan 0.000 0.459 101 T N 5.445 120.002 114.554 0.005 0.000 2.912 101 T HA 0.490 4.840 4.350 -0.000 0.000 0.326 101 T C -0.121 174.580 174.700 0.002 0.000 1.080 101 T CA -0.142 61.959 62.100 0.003 0.000 1.000 101 T CB 0.250 69.120 68.868 0.002 0.000 1.008 101 T HN 0.382 nan 8.240 nan 0.000 0.473 102 I N 3.430 124.000 120.570 0.000 0.000 2.483 102 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 102 I C 1.281 177.395 176.117 -0.006 0.000 1.112 102 I CA -0.580 60.719 61.300 -0.001 0.000 1.350 102 I CB 0.116 38.115 38.000 -0.001 0.000 1.419 102 I HN 0.616 nan 8.210 nan 0.000 0.523 103 A N 6.655 129.472 122.820 -0.006 0.000 2.586 103 A HA -0.044 4.276 4.320 -0.000 0.000 0.231 103 A C 1.046 178.621 177.584 -0.015 0.000 1.055 103 A CA 0.028 52.060 52.037 -0.009 0.000 0.756 103 A CB 0.068 19.064 19.000 -0.007 0.000 0.988 103 A HN 0.812 nan 8.150 nan 0.000 0.509 104 Q N -0.387 119.403 119.800 -0.017 0.000 2.435 104 Q HA -0.215 4.125 4.340 -0.000 0.000 0.312 104 Q C 0.904 176.884 176.000 -0.033 0.000 1.333 104 Q CA 1.299 57.087 55.803 -0.025 0.000 0.883 104 Q CB -1.928 26.792 28.738 -0.030 0.000 1.170 104 Q HN 1.237 nan 8.270 nan 0.000 0.443 105 G N -1.470 107.316 108.800 -0.024 0.000 2.848 105 G HA2 0.410 4.370 3.960 -0.000 0.000 0.213 105 G HA3 0.410 4.370 3.960 -0.000 0.000 0.213 105 G C 0.802 175.692 174.900 -0.018 0.000 1.101 105 G CA 0.946 46.032 45.100 -0.024 0.000 0.778 105 G HN 0.878 nan 8.290 nan 0.000 0.536 106 G N -0.583 108.209 108.800 -0.014 0.000 2.641 106 G HA2 0.117 4.077 3.960 -0.000 0.000 0.254 106 G HA3 0.117 4.077 3.960 -0.000 0.000 0.254 106 G C 0.093 174.991 174.900 -0.004 0.000 1.315 106 G CA 0.679 45.773 45.100 -0.009 0.000 0.907 106 G HN 1.547 nan 8.290 nan 0.000 0.572 107 V N -3.016 116.897 119.914 -0.001 0.000 3.141 107 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 107 V C 0.744 176.841 176.094 0.004 0.000 1.157 107 V CA -1.344 60.957 62.300 0.002 0.000 1.041 107 V CB 1.717 33.541 31.823 0.001 0.000 1.071 107 V HN 1.077 nan 8.190 nan 0.000 0.441 108 L N 1.890 123.117 121.223 0.006 0.000 2.453 108 L HA 0.358 4.698 4.340 -0.000 0.000 0.272 108 L C -2.061 174.813 176.870 0.006 0.000 1.182 108 L CA -1.114 53.730 54.840 0.007 0.000 0.858 108 L CB 0.531 42.594 42.059 0.007 0.000 1.120 108 L HN 0.535 nan 8.230 nan 0.000 0.474 109 P HA 0.112 nan 4.420 nan 0.000 0.267 109 P C -0.999 176.304 177.300 0.005 0.000 1.205 109 P CA 0.124 63.228 63.100 0.006 0.000 0.765 109 P CB 0.451 32.156 31.700 0.007 0.000 0.828 110 N N 2.742 121.445 118.700 0.004 0.000 3.392 110 N HA 0.204 4.944 4.740 -0.000 0.000 0.223 110 N C -1.901 173.611 175.510 0.003 0.000 1.137 110 N CA -0.213 52.839 53.050 0.003 0.000 0.991 110 N CB 0.270 38.759 38.487 0.003 0.000 1.602 110 N HN 0.111 nan 8.380 nan 0.000 0.702 111 I N 2.094 122.665 120.570 0.003 0.000 2.441 111 I HA 0.359 4.529 4.170 -0.000 0.000 0.295 111 I C 0.333 176.451 176.117 0.002 0.000 0.994 111 I CA -0.963 60.339 61.300 0.002 0.000 1.144 111 I CB 1.703 39.704 38.000 0.002 0.000 1.314 111 I HN 0.381 nan 8.210 nan 0.000 0.445 112 Q N 3.075 122.876 119.800 0.002 0.000 2.386 112 Q HA 0.060 4.400 4.340 -0.000 0.000 0.282 112 Q C 1.104 177.105 176.000 0.002 0.000 1.050 112 Q CA 0.258 56.062 55.803 0.002 0.000 0.918 112 Q CB 0.777 29.516 28.738 0.002 0.000 1.266 112 Q HN 0.715 nan 8.270 nan 0.000 0.423 113 S N 1.143 116.844 115.700 0.002 0.000 2.348 113 S HA -0.143 4.327 4.470 -0.000 0.000 0.221 113 S C 1.764 176.365 174.600 0.001 0.000 1.033 113 S CA 1.526 59.727 58.200 0.001 0.000 1.010 113 S CB -0.365 62.835 63.200 0.001 0.000 0.891 113 S HN 0.656 nan 8.310 nan 0.000 0.442 114 V N 0.338 120.253 119.914 0.001 0.000 3.284 114 V HA 0.033 4.152 4.120 -0.000 0.000 0.273 114 V C 1.311 177.406 176.094 0.001 0.000 1.178 114 V CA 1.298 63.599 62.300 0.001 0.000 1.177 114 V CB -1.192 30.631 31.823 0.001 0.000 0.793 114 V HN 0.407 nan 8.190 nan 0.000 0.536 115 L N -0.729 120.495 121.223 0.001 0.000 2.590 115 L HA 0.362 4.701 4.340 -0.000 0.000 0.227 115 L C 0.908 177.779 176.870 0.001 0.000 1.099 115 L CA -0.026 54.814 54.840 0.001 0.000 0.872 115 L CB 0.164 42.223 42.059 0.001 0.000 1.088 115 L HN 0.270 nan 8.230 nan 0.000 0.479 116 L N 2.042 123.266 121.223 0.001 0.000 2.416 116 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 116 L C -1.355 175.516 176.870 0.001 0.000 1.161 116 L CA -1.506 53.335 54.840 0.001 0.000 0.845 116 L CB 0.090 42.150 42.059 0.001 0.000 1.119 116 L HN -0.031 nan 8.230 nan 0.000 0.464 117 P HA 0.093 nan 4.420 nan 0.000 0.288 117 P C -0.742 176.559 177.300 0.001 0.000 1.291 117 P CA -0.484 62.617 63.100 0.001 0.000 0.766 117 P CB 0.438 32.139 31.700 0.001 0.000 1.242 118 K N -2.169 118.232 120.400 0.001 0.000 1.135 118 K HA -0.239 4.081 4.320 -0.000 0.000 0.764 118 K C -0.664 175.936 176.600 0.001 0.000 1.864 118 K CA 0.831 57.118 56.287 0.001 0.000 1.361 118 K CB -1.165 31.336 32.500 0.001 0.000 2.469 118 K HN 0.779 nan 8.250 nan 0.000 0.418 920 T N 0.000 114.554 114.554 0.001 0.000 3.816 920 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 920 T CA 0.000 62.100 62.100 0.001 0.000 1.349 920 T CB 0.000 68.868 68.868 0.001 0.000 0.612 920 T HN 0.000 nan 8.240 nan 0.000 0.658