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 2zkr_1_t DATA FIRST_RESID 8 DATA SEQUENCE TSDRSKNRKR HFNAPSHIRR KIMSSXLSKE LRQKXNVXSM PIRKDDEVQV DATA SEQUENCE VRGHYKGQQI GKVVQVYRKK YVIYIERVQR EKANGTTVHV GIHPSKVVIT DATA SEQUENCE RXKLDKDRKK ILER 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.715 174.700 0.026 0.000 1.109 8 T CA 0.000 62.115 62.100 0.024 0.000 1.349 8 T CB 0.000 68.880 68.868 0.020 0.000 0.612 9 S N 0.583 116.294 115.700 0.019 0.000 2.383 9 S HA 0.042 4.512 4.470 -0.000 0.000 0.227 9 S C 0.271 174.882 174.600 0.017 0.000 1.026 9 S CA 0.889 59.099 58.200 0.016 0.000 0.981 9 S CB -0.296 62.910 63.200 0.011 0.000 0.818 9 S HN 0.641 nan 8.310 nan 0.000 0.472 10 D N 1.219 121.629 120.400 0.017 0.000 2.458 10 D HA 0.114 4.754 4.640 -0.000 0.000 0.243 10 D C 1.015 177.328 176.300 0.023 0.000 1.146 10 D CA 0.126 54.135 54.000 0.016 0.000 0.877 10 D CB 0.479 41.287 40.800 0.013 0.000 1.176 10 D HN 0.133 nan 8.370 nan 0.000 0.461 11 R N 1.321 121.832 120.500 0.018 0.000 2.092 11 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 11 R C 1.988 178.304 176.300 0.028 0.000 1.119 11 R CA 0.784 56.898 56.100 0.023 0.000 0.970 11 R CB -0.033 30.273 30.300 0.011 0.000 0.864 11 R HN 0.314 nan 8.270 nan 0.000 0.440 12 S N 1.125 116.833 115.700 0.013 0.000 2.353 12 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 12 S C 1.741 176.355 174.600 0.024 0.000 1.035 12 S CA 1.406 59.608 58.200 0.004 0.000 1.025 12 S CB -0.100 63.096 63.200 -0.006 0.000 0.902 12 S HN 0.315 nan 8.310 nan 0.000 0.440 13 K N 1.252 121.671 120.400 0.031 0.000 2.097 13 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 13 K C 2.143 178.791 176.600 0.080 0.000 1.049 13 K CA 0.958 57.271 56.287 0.044 0.000 0.933 13 K CB -0.217 32.303 32.500 0.033 0.000 0.717 13 K HN 0.203 nan 8.250 nan 0.000 0.442 14 N N 1.581 120.337 118.700 0.094 0.000 2.084 14 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 14 N C 1.806 177.476 175.510 0.266 0.000 1.030 14 N CA 1.298 54.442 53.050 0.157 0.000 0.849 14 N CB 0.030 38.595 38.487 0.131 0.000 1.012 14 N HN 0.146 nan 8.380 nan 0.000 0.423 15 R N 0.616 121.236 120.500 0.201 0.000 2.081 15 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 15 R C 1.810 178.353 176.300 0.405 0.000 1.131 15 R CA 1.041 57.315 56.100 0.290 0.000 0.960 15 R CB 0.079 30.463 30.300 0.141 0.000 0.856 15 R HN 0.064 nan 8.270 nan 0.000 0.436 16 K N 0.638 121.155 120.400 0.196 0.000 2.097 16 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 16 K C 2.128 178.854 176.600 0.210 0.000 1.049 16 K CA 1.331 57.715 56.287 0.161 0.000 0.933 16 K CB -0.275 32.261 32.500 0.061 0.000 0.717 16 K HN 0.300 nan 8.250 nan 0.000 0.442 17 R N -0.103 120.498 120.500 0.168 0.000 2.091 17 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 17 R C 2.322 178.660 176.300 0.064 0.000 1.136 17 R CA 1.535 57.681 56.100 0.077 0.000 0.959 17 R CB -0.499 29.808 30.300 0.010 0.000 0.856 17 R HN 0.368 nan 8.270 nan 0.000 0.437 18 H N -0.646 118.489 119.070 0.108 0.000 2.326 18 H HA -0.079 4.477 4.556 -0.000 0.000 0.301 18 H C 1.733 177.058 175.328 -0.005 0.000 1.081 18 H CA 1.883 57.947 56.048 0.027 0.000 1.334 18 H CB -0.193 29.555 29.762 -0.024 0.000 1.385 18 H HN 0.083 nan 8.280 nan 0.000 0.504 19 F N 0.430 120.464 119.950 0.140 0.000 2.134 19 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 19 F C 1.109 176.939 175.800 0.051 0.000 1.097 19 F CA 1.046 59.098 58.000 0.086 0.000 1.264 19 F CB -0.080 38.958 39.000 0.063 0.000 1.001 19 F HN 0.105 nan 8.300 nan 0.000 0.479 20 N N 0.353 119.181 118.700 0.214 0.000 2.671 20 N HA 0.328 5.068 4.740 -0.000 0.000 0.303 20 N C -0.385 175.148 175.510 0.039 0.000 1.351 20 N CA 0.012 53.129 53.050 0.112 0.000 0.991 20 N CB 0.153 38.696 38.487 0.094 0.000 1.307 20 N HN 0.002 nan 8.380 nan 0.000 0.512 21 A N 0.906 123.726 122.820 0.001 0.000 2.322 21 A HA 0.584 4.904 4.320 -0.000 0.000 0.269 21 A C -2.085 175.444 177.584 -0.092 0.000 1.094 21 A CA -0.896 51.097 52.037 -0.073 0.000 0.807 21 A CB 0.261 19.188 19.000 -0.121 0.000 1.047 21 A HN 0.061 nan 8.150 nan 0.000 0.487 22 P HA 0.140 nan 4.420 nan 0.000 0.274 22 P C 1.106 178.283 177.300 -0.204 0.000 1.256 22 P CA 0.229 63.221 63.100 -0.181 0.000 0.795 22 P CB 0.683 32.235 31.700 -0.246 0.000 1.038 23 S N 0.355 116.010 115.700 -0.075 0.000 2.359 23 S HA -0.264 4.206 4.470 -0.000 0.000 0.224 23 S C 1.758 176.341 174.600 -0.028 0.000 1.035 23 S CA 1.588 59.780 58.200 -0.014 0.000 1.018 23 S CB -1.651 61.582 63.200 0.054 0.000 0.876 23 S HN 0.620 nan 8.310 nan 0.000 0.448 24 H N 1.322 120.389 119.070 -0.005 0.000 2.421 24 H HA 0.056 4.612 4.556 -0.000 0.000 0.298 24 H C 1.922 177.235 175.328 -0.026 0.000 1.087 24 H CA 1.253 57.293 56.048 -0.014 0.000 1.330 24 H CB -0.754 29.000 29.762 -0.014 0.000 1.388 24 H HN 0.449 nan 8.280 nan 0.000 0.526 25 I N 1.723 122.051 120.570 -0.403 0.000 2.493 25 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 25 I C 2.677 178.700 176.117 -0.157 0.000 1.160 25 I CA 0.872 62.007 61.300 -0.275 0.000 1.445 25 I CB -0.397 37.406 38.000 -0.329 0.000 1.086 25 I HN 0.132 nan 8.210 nan 0.000 0.433 26 R N 0.289 120.716 120.500 -0.121 0.000 2.152 26 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 26 R C 2.267 178.497 176.300 -0.116 0.000 1.117 26 R CA 0.773 56.824 56.100 -0.081 0.000 0.981 26 R CB -0.438 29.852 30.300 -0.016 0.000 0.870 26 R HN 0.396 nan 8.270 nan 0.000 0.451 27 R N 1.182 121.622 120.500 -0.099 0.000 2.105 27 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 27 R C 2.002 178.180 176.300 -0.203 0.000 1.135 27 R CA 1.464 57.487 56.100 -0.129 0.000 0.967 27 R CB -0.212 30.050 30.300 -0.065 0.000 0.861 27 R HN 0.220 nan 8.270 nan 0.000 0.442 28 K N 0.517 120.824 120.400 -0.155 0.000 2.209 28 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 28 K C 1.956 178.442 176.600 -0.189 0.000 1.048 28 K CA 1.113 57.314 56.287 -0.143 0.000 0.940 28 K CB -0.104 32.334 32.500 -0.104 0.000 0.729 28 K HN 0.209 nan 8.250 nan 0.000 0.451 29 I N 0.839 121.267 120.570 -0.236 0.000 2.493 29 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 29 I C 2.473 178.223 176.117 -0.612 0.000 1.160 29 I CA 0.937 62.096 61.300 -0.235 0.000 1.445 29 I CB -0.151 37.790 38.000 -0.098 0.000 1.086 29 I HN 0.219 nan 8.210 nan 0.000 0.433 30 M N 0.894 119.793 119.600 -1.169 0.000 2.394 30 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 30 M C 1.312 177.295 176.300 -0.528 0.000 1.073 30 M CA 0.520 54.773 55.300 -1.744 0.000 1.111 30 M CB 0.083 32.093 32.600 -0.982 0.000 1.401 30 M HN 0.292 nan 8.290 nan 0.000 0.448 31 S N 0.649 116.178 115.700 -0.286 0.000 2.579 31 S HA 0.359 4.829 4.470 -0.000 0.000 0.275 31 S C 0.087 174.664 174.600 -0.037 0.000 1.345 31 S CA -0.273 57.859 58.200 -0.114 0.000 1.031 31 S CB 0.981 64.131 63.200 -0.082 0.000 0.892 31 S HN 0.480 nan 8.310 nan 0.000 0.529 35 S N -0.055 115.651 115.700 0.009 0.000 2.596 35 S HA 0.141 4.611 4.470 -0.000 0.000 0.260 35 S C 0.936 175.540 174.600 0.008 0.000 1.336 35 S CA 0.170 58.376 58.200 0.010 0.000 0.993 35 S CB 0.971 64.178 63.200 0.011 0.000 0.923 35 S HN 0.817 nan 8.310 nan 0.000 0.567 36 K N 0.665 121.069 120.400 0.008 0.000 2.026 36 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 36 K C 1.748 178.351 176.600 0.006 0.000 1.048 36 K CA 1.712 58.003 56.287 0.006 0.000 0.929 36 K CB -0.450 32.053 32.500 0.006 0.000 0.713 36 K HN 0.731 nan 8.250 nan 0.000 0.439 37 E N 1.074 121.277 120.200 0.006 0.000 2.072 37 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 37 E C 2.193 178.796 176.600 0.005 0.000 0.985 37 E CA 1.097 57.500 56.400 0.006 0.000 0.801 37 E CB -0.156 29.548 29.700 0.006 0.000 0.750 37 E HN 0.302 nan 8.360 nan 0.000 0.452 38 L N 0.568 121.794 121.223 0.006 0.000 2.083 38 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 38 L C 2.586 179.458 176.870 0.004 0.000 1.083 38 L CA 1.097 55.940 54.840 0.005 0.000 0.752 38 L CB -0.385 41.677 42.059 0.006 0.000 0.899 38 L HN 0.075 nan 8.230 nan 0.000 0.433 39 R N -0.536 119.966 120.500 0.004 0.000 2.081 39 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 39 R C 2.347 178.649 176.300 0.002 0.000 1.131 39 R CA 1.161 57.263 56.100 0.003 0.000 0.960 39 R CB -0.338 29.964 30.300 0.003 0.000 0.856 39 R HN 0.367 nan 8.270 nan 0.000 0.436 40 Q N 1.804 121.606 119.800 0.003 0.000 2.079 40 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 40 Q C 0.270 176.271 176.000 0.002 0.000 0.974 40 Q CA 1.411 57.215 55.803 0.002 0.000 0.840 40 Q CB 0.134 28.873 28.738 0.003 0.000 0.898 40 Q HN 0.228 nan 8.270 nan 0.000 0.430 47 M N 1.449 121.043 119.600 -0.011 0.000 2.644 47 M HA 0.504 4.984 4.480 -0.000 0.000 0.273 47 M C -3.052 173.234 176.300 -0.024 0.000 1.253 47 M CA -1.884 53.407 55.300 -0.015 0.000 0.852 47 M CB 2.539 35.135 32.600 -0.007 0.000 1.708 47 M HN 0.341 nan 8.290 nan 0.000 0.471 48 P HA 0.263 nan 4.420 nan 0.000 0.276 48 P C -1.020 176.274 177.300 -0.010 0.000 1.243 48 P CA 0.207 63.279 63.100 -0.045 0.000 0.768 48 P CB 0.065 31.733 31.700 -0.053 0.000 0.856 49 I N 4.353 124.932 120.570 0.016 0.000 2.496 49 I HA 0.148 4.318 4.170 -0.000 0.000 0.285 49 I C 1.354 177.509 176.117 0.063 0.000 1.080 49 I CA 0.026 61.360 61.300 0.058 0.000 1.404 49 I CB 0.291 38.361 38.000 0.115 0.000 1.403 49 I HN 0.133 nan 8.210 nan 0.000 0.539 50 R N 4.477 125.001 120.500 0.039 0.000 2.828 50 R HA 0.265 4.605 4.340 -0.000 0.000 0.264 50 R C 0.764 177.078 176.300 0.022 0.000 1.022 50 R CA -0.894 55.223 56.100 0.028 0.000 1.021 50 R CB 1.150 31.458 30.300 0.013 0.000 1.163 50 R HN 0.495 nan 8.270 nan 0.000 0.494 51 K N 0.623 121.028 120.400 0.010 0.000 2.280 51 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 51 K C 0.405 177.003 176.600 -0.003 0.000 1.047 51 K CA 1.510 57.796 56.287 -0.003 0.000 0.942 51 K CB 0.245 32.734 32.500 -0.019 0.000 0.739 51 K HN 0.377 nan 8.250 nan 0.000 0.457 52 D N 0.839 121.239 120.400 0.001 0.000 2.213 52 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 52 D C -0.049 176.254 176.300 0.005 0.000 0.961 52 D CA 0.546 54.547 54.000 0.001 0.000 0.853 52 D CB -0.022 40.779 40.800 0.001 0.000 0.967 52 D HN 0.235 nan 8.370 nan 0.000 0.496 53 D N 1.265 121.670 120.400 0.009 0.000 2.378 53 D HA 0.030 4.670 4.640 -0.000 0.000 0.238 53 D C 0.438 176.745 176.300 0.012 0.000 1.180 53 D CA 0.359 54.365 54.000 0.011 0.000 0.895 53 D CB 1.075 41.885 40.800 0.016 0.000 1.192 53 D HN 0.038 nan 8.370 nan 0.000 0.438 54 E N 0.042 120.250 120.200 0.013 0.000 2.214 54 E HA 0.544 4.894 4.350 -0.000 0.000 0.274 54 E C -1.465 175.145 176.600 0.017 0.000 0.977 54 E CA -0.731 55.678 56.400 0.015 0.000 0.827 54 E CB 1.613 31.322 29.700 0.015 0.000 1.130 54 E HN 0.103 nan 8.360 nan 0.000 0.394 55 V N 2.803 122.729 119.914 0.019 0.000 3.147 55 V HA 0.298 4.418 4.120 -0.000 0.000 0.306 55 V C -1.678 174.432 176.094 0.026 0.000 1.209 55 V CA -0.566 61.747 62.300 0.021 0.000 1.023 55 V CB 2.533 34.368 31.823 0.020 0.000 1.059 55 V HN 0.780 nan 8.190 nan 0.000 0.435 56 Q N 2.332 122.149 119.800 0.028 0.000 2.333 56 Q HA 0.629 4.969 4.340 -0.000 0.000 0.267 56 Q C -1.346 174.677 176.000 0.038 0.000 1.012 56 Q CA -0.721 55.102 55.803 0.034 0.000 0.824 56 Q CB 2.597 31.352 28.738 0.030 0.000 1.290 56 Q HN 0.547 nan 8.270 nan 0.000 0.449 57 V N 3.360 123.306 119.914 0.052 0.000 2.385 57 V HA 0.044 4.164 4.120 -0.000 0.000 0.269 57 V C 1.085 177.214 176.094 0.058 0.000 1.043 57 V CA -0.129 62.207 62.300 0.060 0.000 0.906 57 V CB 0.906 32.785 31.823 0.094 0.000 0.995 57 V HN 0.824 nan 8.190 nan 0.000 0.467 58 V N 3.323 123.264 119.914 0.044 0.000 2.725 58 V HA 0.073 4.193 4.120 -0.000 0.000 0.247 58 V C 2.112 178.224 176.094 0.030 0.000 1.058 58 V CA 0.672 62.992 62.300 0.033 0.000 1.080 58 V CB -0.442 31.395 31.823 0.023 0.000 0.713 58 V HN 0.692 nan 8.190 nan 0.000 0.465 59 R N 1.932 122.455 120.500 0.038 0.000 2.066 59 R HA 0.333 4.673 4.340 -0.000 0.000 0.224 59 R C 1.619 177.935 176.300 0.027 0.000 1.122 59 R CA 1.044 57.161 56.100 0.028 0.000 0.974 59 R CB -1.316 29.003 30.300 0.033 0.000 0.871 59 R HN 0.610 nan 8.270 nan 0.000 0.435 60 G N -0.573 108.277 108.800 0.083 0.000 2.574 60 G HA2 0.052 4.012 3.960 -0.000 0.000 0.248 60 G HA3 0.052 4.012 3.960 -0.000 0.000 0.248 60 G C 0.507 175.432 174.900 0.042 0.000 1.422 60 G CA -0.346 44.816 45.100 0.103 0.000 1.051 60 G HN 0.210 nan 8.290 nan 0.000 0.560 61 H N -1.230 117.873 119.070 0.054 0.000 2.457 61 H HA -0.060 4.496 4.556 -0.000 0.000 0.294 61 H C 2.171 177.380 175.328 -0.198 0.000 1.064 61 H CA 1.425 57.404 56.048 -0.115 0.000 1.330 61 H CB 0.145 29.760 29.762 -0.246 0.000 1.395 61 H HN 0.505 nan 8.280 nan 0.000 0.541 62 Y N 1.206 121.584 120.300 0.129 0.000 2.421 62 Y HA -0.104 4.446 4.550 -0.000 0.000 0.292 62 Y C 1.584 177.514 175.900 0.049 0.000 1.136 62 Y CA 0.394 58.540 58.100 0.078 0.000 1.255 62 Y CB 0.010 38.506 38.460 0.061 0.000 0.991 62 Y HN -0.103 nan 8.280 nan 0.000 0.552 63 K N 1.294 121.781 120.400 0.145 0.000 2.543 63 K HA -0.093 4.227 4.320 -0.000 0.000 0.279 63 K C 1.147 177.783 176.600 0.059 0.000 1.001 63 K CA 1.338 57.673 56.287 0.080 0.000 1.088 63 K CB 0.003 32.521 32.500 0.031 0.000 0.863 63 K HN 0.595 nan 8.250 nan 0.000 0.488 64 G N 2.920 111.753 108.800 0.055 0.000 2.232 64 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 64 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 64 G C -0.095 174.839 174.900 0.055 0.000 0.996 64 G CA -0.062 45.064 45.100 0.043 0.000 0.626 64 G HN 0.629 nan 8.290 nan 0.000 0.509 65 Q N 0.530 120.381 119.800 0.085 0.000 2.311 65 Q HA 0.513 4.853 4.340 -0.000 0.000 0.272 65 Q C 0.314 176.357 176.000 0.072 0.000 1.012 65 Q CA 0.783 56.644 55.803 0.096 0.000 0.891 65 Q CB 1.621 30.454 28.738 0.159 0.000 1.201 65 Q HN 0.652 nan 8.270 nan 0.000 0.391 66 Q N 1.601 121.436 119.800 0.058 0.000 2.893 66 Q HA 0.320 4.660 4.340 -0.000 0.000 0.331 66 Q C -0.656 175.369 176.000 0.041 0.000 0.893 66 Q CA -0.814 55.016 55.803 0.044 0.000 0.783 66 Q CB 0.629 29.388 28.738 0.035 0.000 1.440 66 Q HN 0.636 nan 8.270 nan 0.000 0.508 67 I N 1.115 121.705 120.570 0.032 0.000 3.738 67 I HA -0.164 4.006 4.170 -0.000 0.000 0.126 67 I C -0.872 175.265 176.117 0.033 0.000 1.027 67 I CA 1.365 62.683 61.300 0.029 0.000 2.739 67 I CB -0.721 37.295 38.000 0.027 0.000 1.336 67 I HN 0.588 nan 8.210 nan 0.000 0.342 68 G N 6.265 115.083 108.800 0.032 0.000 2.683 68 G HA2 0.514 4.474 3.960 -0.000 0.000 0.299 68 G HA3 0.514 4.474 3.960 -0.000 0.000 0.299 68 G C -0.897 174.016 174.900 0.021 0.000 1.432 68 G CA -0.814 44.306 45.100 0.032 0.000 0.978 68 G HN 0.409 nan 8.290 nan 0.000 0.513 69 K N 1.164 121.575 120.400 0.018 0.000 2.174 69 K HA 0.390 4.710 4.320 -0.000 0.000 0.275 69 K C 0.084 176.683 176.600 -0.001 0.000 1.015 69 K CA -0.559 55.733 56.287 0.010 0.000 0.933 69 K CB 2.236 34.742 32.500 0.009 0.000 1.025 69 K HN 0.251 nan 8.250 nan 0.000 0.463 70 V N 4.040 123.952 119.914 -0.003 0.000 2.439 70 V HA -0.059 4.061 4.120 -0.000 0.000 0.271 70 V C 1.208 177.288 176.094 -0.024 0.000 1.040 70 V CA 0.132 62.425 62.300 -0.012 0.000 1.002 70 V CB 1.103 32.927 31.823 0.001 0.000 1.000 70 V HN 0.715 nan 8.190 nan 0.000 0.477 71 V N 4.174 124.054 119.914 -0.056 0.000 2.407 71 V HA 0.025 4.145 4.120 -0.000 0.000 0.245 71 V C 0.726 176.782 176.094 -0.063 0.000 1.041 71 V CA 1.848 64.098 62.300 -0.084 0.000 1.040 71 V CB 0.345 32.046 31.823 -0.203 0.000 0.671 71 V HN 1.002 nan 8.190 nan 0.000 0.455 72 Q N -1.525 118.270 119.800 -0.009 0.000 2.575 72 Q HA 0.518 4.858 4.340 -0.000 0.000 0.290 72 Q C -2.167 173.874 176.000 0.069 0.000 0.963 72 Q CA -0.576 55.227 55.803 -0.000 0.000 0.783 72 Q CB 2.647 31.357 28.738 -0.047 0.000 1.467 72 Q HN 0.046 nan 8.270 nan 0.000 0.402 73 V N 2.329 122.227 119.914 -0.028 0.000 2.525 73 V HA 0.420 4.540 4.120 -0.000 0.000 0.299 73 V C -1.640 174.401 176.094 -0.089 0.000 1.034 73 V CA -0.568 61.729 62.300 -0.005 0.000 0.863 73 V CB 1.513 33.390 31.823 0.090 0.000 0.999 73 V HN 0.685 nan 8.190 nan 0.000 0.423 74 Y N 4.709 124.970 120.300 -0.066 0.000 2.369 74 Y HA 0.366 4.916 4.550 -0.000 0.000 0.337 74 Y C 1.525 177.447 175.900 0.037 0.000 0.961 74 Y CA -0.729 57.369 58.100 -0.004 0.000 1.186 74 Y CB 1.512 39.975 38.460 0.006 0.000 1.139 74 Y HN 0.705 nan 8.280 nan 0.000 0.494 75 R N 1.202 121.838 120.500 0.227 0.000 2.115 75 R HA -0.096 4.244 4.340 -0.000 0.000 0.230 75 R C 1.871 178.288 176.300 0.194 0.000 1.111 75 R CA 0.982 57.229 56.100 0.246 0.000 0.976 75 R CB -0.001 30.381 30.300 0.136 0.000 0.870 75 R HN 0.291 nan 8.270 nan 0.000 0.445 76 K N 1.418 121.932 120.400 0.190 0.000 2.032 76 K HA -0.061 4.259 4.320 -0.000 0.000 0.209 76 K C 0.065 176.723 176.600 0.096 0.000 1.048 76 K CA 1.443 57.812 56.287 0.137 0.000 0.927 76 K CB 0.167 32.758 32.500 0.152 0.000 0.712 76 K HN 0.045 nan 8.250 nan 0.000 0.441 77 K N 0.946 121.395 120.400 0.083 0.000 2.592 77 K HA 0.039 4.359 4.320 -0.000 0.000 0.212 77 K C -1.314 175.282 176.600 -0.007 0.000 1.013 77 K CA -0.776 55.519 56.287 0.013 0.000 1.034 77 K CB 0.336 32.809 32.500 -0.045 0.000 1.292 77 K HN 0.036 nan 8.250 nan 0.000 0.521 78 Y N 2.858 123.150 120.300 -0.014 0.000 2.834 78 Y HA -0.006 4.544 4.550 -0.000 0.000 0.355 78 Y C -0.369 175.485 175.900 -0.077 0.000 1.287 78 Y CA 0.665 58.760 58.100 -0.007 0.000 1.647 78 Y CB 0.006 38.467 38.460 0.001 0.000 1.221 78 Y HN 0.192 nan 8.280 nan 0.000 0.519 79 V N 7.315 126.603 119.914 -1.044 0.000 3.216 79 V HA 0.508 4.628 4.120 -0.000 0.000 0.302 79 V C -0.415 175.153 176.094 -0.877 0.000 1.286 79 V CA -1.105 60.654 62.300 -0.903 0.000 1.048 79 V CB 2.283 33.714 31.823 -0.654 0.000 1.081 79 V HN 0.615 nan 8.190 nan 0.000 0.442 80 I N -0.837 119.315 120.570 -0.696 0.000 2.828 80 I HA 0.763 4.933 4.170 -0.000 0.000 0.302 80 I C -1.841 173.924 176.117 -0.587 0.000 1.101 80 I CA -0.866 60.166 61.300 -0.447 0.000 1.031 80 I CB 2.444 40.308 38.000 -0.227 0.000 1.231 80 I HN 0.515 nan 8.210 nan 0.000 0.427 81 Y N 4.528 124.729 120.300 -0.165 0.000 2.352 81 Y HA 0.705 5.255 4.550 -0.000 0.000 0.339 81 Y C -0.393 175.368 175.900 -0.233 0.000 0.992 81 Y CA -0.778 57.187 58.100 -0.225 0.000 1.100 81 Y CB 1.927 40.163 38.460 -0.374 0.000 1.192 81 Y HN 0.515 nan 8.280 nan 0.000 0.458 82 I N 2.249 122.776 120.570 -0.072 0.000 2.509 82 I HA 0.304 4.474 4.170 -0.000 0.000 0.293 82 I C -0.284 175.836 176.117 0.005 0.000 1.020 82 I CA -0.906 60.367 61.300 -0.045 0.000 1.088 82 I CB 1.552 39.530 38.000 -0.038 0.000 1.267 82 I HN 0.690 nan 8.210 nan 0.000 0.430 83 E N 6.136 126.347 120.200 0.019 0.000 2.452 83 E HA 0.039 4.389 4.350 -0.000 0.000 0.261 83 E C 0.110 176.772 176.600 0.104 0.000 0.987 83 E CA 0.144 56.590 56.400 0.077 0.000 0.926 83 E CB 0.309 30.043 29.700 0.057 0.000 0.934 83 E HN 0.587 nan 8.360 nan 0.000 0.452 84 R N 0.988 121.575 120.500 0.145 0.000 3.922 84 R HA -0.158 4.182 4.340 -0.000 0.000 0.447 84 R C -0.734 175.661 176.300 0.159 0.000 1.035 84 R CA 0.917 57.096 56.100 0.132 0.000 1.289 84 R CB -2.162 28.201 30.300 0.104 0.000 1.906 84 R HN 0.398 nan 8.270 nan 0.000 0.540 85 V N 4.115 124.112 119.914 0.137 0.000 2.284 85 V HA 0.208 4.328 4.120 -0.000 0.000 0.260 85 V C 0.723 176.835 176.094 0.029 0.000 1.084 85 V CA 0.014 62.344 62.300 0.051 0.000 0.894 85 V CB 1.136 32.863 31.823 -0.159 0.000 1.119 85 V HN 0.146 nan 8.190 nan 0.000 0.484 86 Q N 4.517 124.395 119.800 0.130 0.000 2.615 86 Q HA 0.632 4.972 4.340 -0.000 0.000 0.298 86 Q C -1.125 174.959 176.000 0.140 0.000 1.023 86 Q CA -1.127 54.728 55.803 0.087 0.000 0.768 86 Q CB 2.868 31.616 28.738 0.017 0.000 1.500 86 Q HN 0.499 nan 8.270 nan 0.000 0.441 87 R N -0.130 120.417 120.500 0.077 0.000 2.740 87 R HA 0.418 4.758 4.340 -0.000 0.000 0.282 87 R C -1.119 175.200 176.300 0.031 0.000 0.969 87 R CA -0.403 55.746 56.100 0.083 0.000 0.918 87 R CB 1.922 32.265 30.300 0.071 0.000 1.175 87 R HN 0.799 nan 8.270 nan 0.000 0.464 88 E N 2.977 123.192 120.200 0.025 0.000 2.109 88 E HA 0.186 4.536 4.350 -0.000 0.000 0.278 88 E C -0.841 175.759 176.600 -0.000 0.000 0.954 88 E CA -0.481 55.921 56.400 0.004 0.000 0.779 88 E CB 1.015 30.716 29.700 0.002 0.000 1.093 88 E HN 0.375 nan 8.360 nan 0.000 0.401 89 K N 1.939 122.334 120.400 -0.008 0.000 2.117 89 K HA 0.316 4.636 4.320 -0.000 0.000 0.240 89 K C 0.916 177.511 176.600 -0.008 0.000 1.031 89 K CA 0.087 56.369 56.287 -0.007 0.000 0.909 89 K CB 0.846 33.339 32.500 -0.012 0.000 1.097 89 K HN 0.574 nan 8.250 nan 0.000 0.492 90 A N 1.505 124.320 122.820 -0.007 0.000 1.902 90 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 90 A C 1.757 179.336 177.584 -0.008 0.000 1.181 90 A CA 1.974 54.007 52.037 -0.007 0.000 0.623 90 A CB -0.798 18.199 19.000 -0.006 0.000 0.818 90 A HN 0.911 nan 8.150 nan 0.000 0.443 91 N N -0.781 117.913 118.700 -0.010 0.000 2.223 91 N HA 0.043 4.783 4.740 -0.000 0.000 0.185 91 N C 1.278 176.781 175.510 -0.012 0.000 1.016 91 N CA 2.230 55.273 53.050 -0.011 0.000 0.863 91 N CB -0.647 37.832 38.487 -0.012 0.000 0.983 91 N HN 0.959 nan 8.380 nan 0.000 0.429 92 G N -1.117 107.675 108.800 -0.013 0.000 2.284 92 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.201 92 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.201 92 G C 0.137 175.025 174.900 -0.019 0.000 0.998 92 G CA 0.304 45.396 45.100 -0.014 0.000 0.651 92 G HN 0.685 nan 8.290 nan 0.000 0.489 93 T N 0.874 115.413 114.554 -0.024 0.000 2.856 93 T HA 0.473 4.823 4.350 -0.000 0.000 0.306 93 T C 0.507 175.180 174.700 -0.043 0.000 1.062 93 T CA 1.371 63.450 62.100 -0.035 0.000 1.083 93 T CB 0.973 69.818 68.868 -0.039 0.000 0.984 93 T HN 0.576 nan 8.240 nan 0.000 0.542 94 T N 3.707 118.222 114.554 -0.064 0.000 2.758 94 T HA 0.599 4.949 4.350 -0.000 0.000 0.285 94 T C -0.850 173.759 174.700 -0.151 0.000 0.981 94 T CA -0.655 61.396 62.100 -0.081 0.000 0.965 94 T CB 0.204 69.027 68.868 -0.074 0.000 0.927 94 T HN 0.418 nan 8.240 nan 0.000 0.448 95 V N 5.362 125.197 119.914 -0.133 0.000 2.864 95 V HA 0.456 4.576 4.120 -0.000 0.000 0.314 95 V C -0.330 175.674 176.094 -0.150 0.000 1.073 95 V CA -1.117 61.075 62.300 -0.180 0.000 0.956 95 V CB 1.835 33.614 31.823 -0.074 0.000 1.023 95 V HN 0.965 nan 8.190 nan 0.000 0.435 96 H N 0.759 119.867 119.070 0.064 0.000 2.629 96 H HA 0.447 5.003 4.556 -0.000 0.000 0.357 96 H C -0.158 175.241 175.328 0.119 0.000 1.121 96 H CA -0.084 56.044 56.048 0.133 0.000 1.406 96 H CB 1.375 31.344 29.762 0.346 0.000 1.456 96 H HN 0.426 nan 8.280 nan 0.000 0.579 97 V N 3.306 123.273 119.914 0.088 0.000 2.370 97 V HA 0.464 4.584 4.120 -0.000 0.000 0.279 97 V C 0.602 176.563 176.094 -0.222 0.000 1.029 97 V CA -0.412 61.845 62.300 -0.072 0.000 0.870 97 V CB 0.680 32.393 31.823 -0.183 0.000 0.984 97 V HN 0.945 nan 8.190 nan 0.000 0.451 98 G N 6.572 115.184 108.800 -0.313 0.000 2.491 98 G HA2 0.485 4.445 3.960 -0.000 0.000 0.242 98 G HA3 0.485 4.445 3.960 -0.000 0.000 0.242 98 G C -0.625 173.999 174.900 -0.459 0.000 1.266 98 G CA -0.296 44.430 45.100 -0.624 0.000 0.844 98 G HN 0.785 nan 8.290 nan 0.000 0.571 99 I N 0.087 120.363 120.570 -0.491 0.000 2.730 99 I HA 0.240 4.410 4.170 -0.000 0.000 0.298 99 I C -0.720 175.201 176.117 -0.326 0.000 1.089 99 I CA -1.023 60.089 61.300 -0.313 0.000 1.041 99 I CB 2.477 40.353 38.000 -0.206 0.000 1.235 99 I HN 0.465 nan 8.210 nan 0.000 0.423 100 H N 5.515 124.524 119.070 -0.102 0.000 2.548 100 H HA 0.166 4.722 4.556 -0.000 0.000 0.331 100 H C -1.585 173.760 175.328 0.028 0.000 1.093 100 H CA -1.274 54.756 56.048 -0.030 0.000 1.367 100 H CB 0.796 30.555 29.762 -0.004 0.000 1.455 100 H HN 0.316 nan 8.280 nan 0.000 0.519 101 P HA -0.168 nan 4.420 nan 0.000 0.219 101 P C 0.990 178.368 177.300 0.130 0.000 1.146 101 P CA 1.167 64.394 63.100 0.212 0.000 0.808 101 P CB 0.353 32.251 31.700 0.329 0.000 0.779 102 S N 0.257 116.036 115.700 0.131 0.000 2.399 102 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 102 S C 1.737 176.368 174.600 0.052 0.000 1.022 102 S CA 1.246 59.486 58.200 0.067 0.000 0.983 102 S CB -0.573 62.646 63.200 0.032 0.000 0.803 102 S HN 0.355 nan 8.310 nan 0.000 0.480 103 K N 0.263 120.705 120.400 0.069 0.000 2.365 103 K HA 0.122 4.442 4.320 -0.000 0.000 0.199 103 K C 0.519 177.146 176.600 0.045 0.000 1.045 103 K CA 0.325 56.643 56.287 0.053 0.000 0.962 103 K CB 0.105 32.644 32.500 0.064 0.000 0.759 103 K HN 0.142 nan 8.250 nan 0.000 0.469 104 V N 0.672 120.615 119.914 0.047 0.000 3.096 104 V HA 0.411 4.531 4.120 -0.000 0.000 0.319 104 V C -1.225 174.889 176.094 0.034 0.000 1.103 104 V CA -0.905 61.419 62.300 0.038 0.000 1.016 104 V CB 2.128 33.971 31.823 0.035 0.000 1.090 104 V HN -0.021 nan 8.190 nan 0.000 0.449 105 V N 2.986 122.918 119.914 0.029 0.000 2.709 105 V HA 0.633 4.753 4.120 -0.000 0.000 0.308 105 V C -0.651 175.456 176.094 0.022 0.000 1.062 105 V CA -0.804 61.511 62.300 0.023 0.000 0.901 105 V CB 1.785 33.620 31.823 0.020 0.000 1.003 105 V HN 0.741 nan 8.190 nan 0.000 0.425 106 I N 4.369 124.951 120.570 0.019 0.000 2.301 106 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 106 I C 1.048 177.174 176.117 0.015 0.000 1.046 106 I CA 0.598 61.909 61.300 0.018 0.000 1.282 106 I CB 1.342 39.352 38.000 0.016 0.000 1.409 106 I HN 0.961 nan 8.210 nan 0.000 0.484 107 T N 7.378 121.941 114.554 0.015 0.000 2.937 107 T HA 0.096 4.446 4.350 -0.000 0.000 0.260 107 T C 0.989 175.696 174.700 0.012 0.000 1.051 107 T CA 0.738 62.846 62.100 0.014 0.000 1.141 107 T CB 0.249 69.126 68.868 0.015 0.000 0.879 107 T HN 0.602 nan 8.240 nan 0.000 0.459 111 L N 1.341 122.565 121.223 0.001 0.000 1.961 111 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 111 L C 0.457 177.326 176.870 -0.001 0.000 1.072 111 L CA 1.705 56.545 54.840 0.000 0.000 0.749 111 L CB -1.247 40.812 42.059 0.000 0.000 0.889 111 L HN 1.046 nan 8.230 nan 0.000 0.432 112 D N -0.698 119.702 120.400 -0.001 0.000 10.092 112 D HA -0.193 4.447 4.640 -0.000 0.000 0.312 112 D C 0.943 177.242 176.300 -0.002 0.000 2.843 112 D CA 0.526 54.525 54.000 -0.002 0.000 2.551 112 D CB 0.394 41.192 40.800 -0.002 0.000 1.086 112 D HN 0.188 nan 8.370 nan 0.000 0.830 113 K N 1.928 122.326 120.400 -0.002 0.000 2.097 113 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 113 K C 1.429 178.027 176.600 -0.003 0.000 1.050 113 K CA 1.340 57.625 56.287 -0.003 0.000 0.938 113 K CB 0.004 32.503 32.500 -0.003 0.000 0.718 113 K HN 0.447 nan 8.250 nan 0.000 0.442 114 D N 0.283 120.681 120.400 -0.004 0.000 2.117 114 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 114 D C 1.930 178.227 176.300 -0.005 0.000 0.987 114 D CA 1.018 55.015 54.000 -0.004 0.000 0.829 114 D CB -0.059 40.738 40.800 -0.005 0.000 0.961 114 D HN 0.164 nan 8.370 nan 0.000 0.460 115 R N 1.276 121.773 120.500 -0.004 0.000 2.096 115 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 115 R C 2.158 178.455 176.300 -0.004 0.000 1.127 115 R CA 1.259 57.357 56.100 -0.004 0.000 0.968 115 R CB 0.004 30.302 30.300 -0.004 0.000 0.861 115 R HN 0.013 nan 8.270 nan 0.000 0.440 116 K N 0.769 121.167 120.400 -0.003 0.000 2.103 116 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 116 K C 1.787 178.385 176.600 -0.003 0.000 1.048 116 K CA 1.747 58.032 56.287 -0.003 0.000 0.930 116 K CB 0.079 32.578 32.500 -0.002 0.000 0.716 116 K HN 0.130 nan 8.250 nan 0.000 0.444 117 K N 0.803 121.201 120.400 -0.004 0.000 2.032 117 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 117 K C 2.205 178.802 176.600 -0.004 0.000 1.048 117 K CA 2.048 58.333 56.287 -0.004 0.000 0.927 117 K CB -0.414 32.084 32.500 -0.004 0.000 0.712 117 K HN 0.388 nan 8.250 nan 0.000 0.441 118 I N -1.121 119.446 120.570 -0.005 0.000 2.252 118 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 118 I C 1.972 178.086 176.117 -0.005 0.000 1.102 118 I CA 1.403 62.700 61.300 -0.005 0.000 1.385 118 I CB -0.533 37.463 38.000 -0.006 0.000 1.064 118 I HN 0.002 nan 8.210 nan 0.000 0.414 119 L N 0.715 121.936 121.223 -0.005 0.000 2.046 119 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 119 L C 2.774 179.642 176.870 -0.003 0.000 1.077 119 L CA 1.745 56.582 54.840 -0.004 0.000 0.747 119 L CB -0.716 41.341 42.059 -0.003 0.000 0.896 119 L HN 0.320 nan 8.230 nan 0.000 0.432 120 E N 0.019 120.217 120.200 -0.003 0.000 2.072 120 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 120 E C 1.252 177.850 176.600 -0.003 0.000 0.985 120 E CA 0.865 57.264 56.400 -0.002 0.000 0.801 120 E CB 0.260 29.959 29.700 -0.002 0.000 0.750 120 E HN 0.145 nan 8.360 nan 0.000 0.452 121 R N 0.000 120.498 120.500 -0.003 0.000 2.786 121 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 121 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 121 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535