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 2z4n_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 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.002 0.000 1.302 2 I N -0.913 119.660 120.570 0.004 0.000 3.913 2 I HA 0.318 4.488 4.170 -0.000 0.000 0.272 2 I C -0.597 175.523 176.117 0.005 0.000 1.075 2 I CA -0.138 61.165 61.300 0.005 0.000 1.359 2 I CB -0.018 37.986 38.000 0.006 0.000 1.939 2 I HN 0.457 nan 8.210 nan 0.000 0.391 3 R N 2.671 123.174 120.500 0.005 0.000 2.483 3 R HA 0.572 4.912 4.340 -0.000 0.000 0.303 3 R C -0.739 175.563 176.300 0.003 0.000 0.987 3 R CA -0.397 55.707 56.100 0.006 0.000 0.881 3 R CB 2.298 32.603 30.300 0.009 0.000 1.177 3 R HN 0.113 nan 8.270 nan 0.000 0.451 4 E N 2.450 122.651 120.200 0.002 0.000 2.349 4 E HA 0.010 4.360 4.350 -0.000 0.000 0.265 4 E C 0.713 177.311 176.600 -0.004 0.000 1.064 4 E CA -0.073 56.327 56.400 -0.001 0.000 0.886 4 E CB 1.232 30.931 29.700 -0.002 0.000 1.036 4 E HN 0.697 nan 8.360 nan 0.000 0.413 5 E N 3.261 123.456 120.200 -0.008 0.000 2.274 5 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 5 E C 1.375 177.967 176.600 -0.014 0.000 0.996 5 E CA 0.233 56.625 56.400 -0.013 0.000 0.840 5 E CB 0.082 29.770 29.700 -0.019 0.000 0.772 5 E HN 0.230 nan 8.360 nan 0.000 0.491 6 R N 0.658 121.152 120.500 -0.010 0.000 2.117 6 R HA -0.089 4.251 4.340 -0.000 0.000 0.243 6 R C 2.066 178.362 176.300 -0.007 0.000 1.143 6 R CA 1.043 57.138 56.100 -0.009 0.000 0.968 6 R CB -0.385 29.912 30.300 -0.006 0.000 0.863 6 R HN 0.361 nan 8.270 nan 0.000 0.444 7 L N 0.377 121.597 121.223 -0.004 0.000 2.609 7 L HA 0.156 4.496 4.340 -0.000 0.000 0.230 7 L C 0.800 177.670 176.870 -0.000 0.000 1.087 7 L CA 0.415 55.255 54.840 -0.001 0.000 0.874 7 L CB -0.072 41.988 42.059 0.003 0.000 1.114 7 L HN 0.084 nan 8.230 nan 0.000 0.488 8 L N 2.968 124.188 121.223 -0.004 0.000 3.168 8 L HA -0.027 4.313 4.340 -0.000 0.000 0.253 8 L C 1.248 178.110 176.870 -0.014 0.000 1.384 8 L CA 0.300 55.137 54.840 -0.005 0.000 1.131 8 L CB -0.376 41.678 42.059 -0.009 0.000 1.552 8 L HN 0.252 nan 8.230 nan 0.000 0.431 9 K N -1.434 118.961 120.400 -0.009 0.000 2.593 9 K HA 0.140 4.460 4.320 -0.000 0.000 0.208 9 K C 1.012 177.613 176.600 0.003 0.000 1.051 9 K CA -0.088 56.191 56.287 -0.015 0.000 1.111 9 K CB 0.173 32.664 32.500 -0.015 0.000 0.849 9 K HN 0.103 nan 8.250 nan 0.000 0.479 10 V N 1.333 121.257 119.914 0.016 0.000 2.214 10 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 10 V C 1.255 177.378 176.094 0.049 0.000 1.051 10 V CA 1.152 63.473 62.300 0.036 0.000 1.003 10 V CB -0.612 31.238 31.823 0.046 0.000 0.635 10 V HN 0.390 nan 8.190 nan 0.000 0.447 11 L N 1.951 123.214 121.223 0.066 0.000 2.878 11 L HA -0.109 4.231 4.340 -0.000 0.000 0.285 11 L C 1.566 178.478 176.870 0.069 0.000 1.090 11 L CA 1.160 56.061 54.840 0.101 0.000 1.030 11 L CB -1.599 40.556 42.059 0.161 0.000 1.431 11 L HN 0.400 nan 8.230 nan 0.000 0.456 12 R N 1.993 122.531 120.500 0.063 0.000 2.175 12 R HA 0.410 4.750 4.340 -0.000 0.000 0.202 12 R C 0.318 176.635 176.300 0.029 0.000 1.018 12 R CA 0.877 56.998 56.100 0.035 0.000 1.029 12 R CB 0.662 30.975 30.300 0.022 0.000 0.959 12 R HN 0.748 nan 8.270 nan 0.000 0.480 13 A N 1.281 124.126 122.820 0.041 0.000 2.583 13 A HA 0.378 4.698 4.320 -0.000 0.000 0.298 13 A C -2.847 174.765 177.584 0.045 0.000 1.055 13 A CA -1.194 50.861 52.037 0.030 0.000 0.714 13 A CB 1.640 20.629 19.000 -0.018 0.000 1.277 13 A HN -0.147 nan 8.150 nan 0.000 0.406 14 P HA 0.234 nan 4.420 nan 0.000 0.281 14 P C -0.072 177.264 177.300 0.059 0.000 1.252 14 P CA 0.303 63.428 63.100 0.042 0.000 0.778 14 P CB 1.238 32.949 31.700 0.019 0.000 0.895 15 H N 3.689 122.729 119.070 -0.050 0.000 2.329 15 H HA -0.016 4.540 4.556 -0.000 0.000 0.306 15 H C 0.605 175.903 175.328 -0.049 0.000 1.062 15 H CA 0.860 56.877 56.048 -0.053 0.000 1.364 15 H CB -0.739 29.018 29.762 -0.009 0.000 1.409 15 H HN 0.048 nan 8.280 nan 0.000 0.519 16 V N 1.545 121.426 119.914 -0.054 0.000 5.678 16 V HA -0.253 3.867 4.120 -0.000 0.000 0.205 16 V C -0.309 175.663 176.094 -0.205 0.000 0.703 16 V CA 1.229 63.460 62.300 -0.114 0.000 0.545 16 V CB -2.153 29.619 31.823 -0.083 0.000 0.202 16 V HN 0.414 nan 8.190 nan 0.000 0.481 17 S N 2.547 118.064 115.700 -0.305 0.000 2.561 17 S HA 0.666 5.136 4.470 -0.000 0.000 0.303 17 S C -0.144 174.371 174.600 -0.141 0.000 1.110 17 S CA -0.667 57.344 58.200 -0.315 0.000 1.034 17 S CB 2.181 64.991 63.200 -0.650 0.000 1.010 17 S HN 0.697 nan 8.310 nan 0.000 0.482 18 E N 1.198 121.346 120.200 -0.088 0.000 9.129 18 E HA -0.155 4.195 4.350 -0.000 0.000 0.468 18 E C -0.429 176.158 176.600 -0.021 0.000 1.365 18 E CA 0.205 56.583 56.400 -0.036 0.000 2.372 18 E CB -0.199 29.497 29.700 -0.007 0.000 1.025 18 E HN 0.742 nan 8.360 nan 0.000 0.292 19 K N 0.393 120.789 120.400 -0.007 0.000 2.687 19 K HA 0.014 4.334 4.320 -0.000 0.000 0.197 19 K C 1.245 177.851 176.600 0.010 0.000 1.018 19 K CA 0.743 57.029 56.287 -0.001 0.000 1.035 19 K CB -0.071 32.431 32.500 0.003 0.000 0.834 19 K HN 0.426 nan 8.250 nan 0.000 0.496 20 A N 0.552 123.382 122.820 0.017 0.000 2.080 20 A HA -0.054 4.266 4.320 -0.000 0.000 0.211 20 A C 2.109 179.706 177.584 0.022 0.000 1.708 20 A CA 0.604 52.665 52.037 0.040 0.000 0.825 20 A CB -0.568 18.476 19.000 0.074 0.000 1.261 20 A HN 0.282 nan 8.150 nan 0.000 0.573 21 S N 0.850 116.556 115.700 0.010 0.000 2.392 21 S HA -0.252 4.218 4.470 -0.000 0.000 0.232 21 S C 1.997 176.565 174.600 -0.053 0.000 1.041 21 S CA 2.605 60.783 58.200 -0.037 0.000 1.026 21 S CB -1.486 61.695 63.200 -0.032 0.000 0.845 21 S HN 0.878 nan 8.310 nan 0.000 0.465 22 T N 0.221 114.753 114.554 -0.038 0.000 2.809 22 T HA 0.261 4.611 4.350 -0.000 0.000 0.260 22 T C 2.071 176.757 174.700 -0.023 0.000 1.039 22 T CA 1.095 63.173 62.100 -0.036 0.000 1.141 22 T CB -1.118 67.731 68.868 -0.032 0.000 0.869 22 T HN 0.584 nan 8.240 nan 0.000 0.437 23 A N 2.695 125.509 122.820 -0.009 0.000 1.852 23 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 23 A C 2.136 179.723 177.584 0.004 0.000 1.215 23 A CA 1.800 53.838 52.037 0.002 0.000 0.641 23 A CB -0.966 18.043 19.000 0.015 0.000 0.838 23 A HN 0.498 nan 8.150 nan 0.000 0.450 24 M N -0.020 119.588 119.600 0.013 0.000 3.201 24 M HA 0.076 4.556 4.480 -0.000 0.000 0.194 24 M C 0.950 177.239 176.300 -0.019 0.000 1.313 24 M CA 0.855 56.167 55.300 0.021 0.000 1.332 24 M CB -0.693 31.948 32.600 0.068 0.000 1.542 24 M HN 0.648 nan 8.290 nan 0.000 0.428 25 E N -0.383 119.802 120.200 -0.025 0.000 3.151 25 E HA 0.028 4.378 4.350 -0.000 0.000 0.246 25 E C 0.928 177.510 176.600 -0.031 0.000 1.150 25 E CA 0.121 56.496 56.400 -0.042 0.000 1.806 25 E CB 0.595 30.258 29.700 -0.060 0.000 2.295 25 E HN 0.182 nan 8.360 nan 0.000 1.000 26 K N 0.972 121.357 120.400 -0.024 0.000 2.504 26 K HA 0.067 4.387 4.320 -0.000 0.000 0.195 26 K C 1.720 178.313 176.600 -0.011 0.000 1.036 26 K CA 0.786 57.062 56.287 -0.019 0.000 0.984 26 K CB 0.329 32.820 32.500 -0.016 0.000 0.788 26 K HN 0.029 nan 8.250 nan 0.000 0.488 27 S N 0.751 116.446 115.700 -0.007 0.000 2.545 27 S HA 0.017 4.487 4.470 -0.000 0.000 0.232 27 S C 0.151 174.751 174.600 -0.000 0.000 1.070 27 S CA 0.074 58.273 58.200 -0.001 0.000 0.923 27 S CB 0.076 63.280 63.200 0.007 0.000 0.806 27 S HN 0.501 nan 8.310 nan 0.000 0.506 28 N N -0.090 118.608 118.700 -0.003 0.000 4.397 28 N HA 0.118 4.858 4.740 -0.000 0.000 0.215 28 N C -0.752 174.755 175.510 -0.005 0.000 1.272 28 N CA 0.219 53.268 53.050 -0.002 0.000 0.813 28 N CB -0.157 38.335 38.487 0.009 0.000 1.493 28 N HN 0.638 nan 8.380 nan 0.000 0.466 29 T N -1.592 112.959 114.554 -0.006 0.000 0.541 29 T HA -0.164 4.186 4.350 -0.000 0.000 0.774 29 T C -0.490 174.177 174.700 -0.055 0.000 0.992 29 T CA 0.360 62.454 62.100 -0.011 0.000 4.077 29 T CB -1.060 67.829 68.868 0.035 0.000 2.303 29 T HN 1.294 nan 8.240 nan 0.000 0.398 30 I N 0.934 121.455 120.570 -0.082 0.000 2.802 30 I HA 0.736 4.906 4.170 -0.000 0.000 0.298 30 I C -0.454 175.555 176.117 -0.180 0.000 1.176 30 I CA -1.057 60.163 61.300 -0.132 0.000 1.025 30 I CB 1.992 39.906 38.000 -0.144 0.000 1.243 30 I HN 1.126 nan 8.210 nan 0.000 0.424 31 V N 5.374 125.154 119.914 -0.222 0.000 2.769 31 V HA 0.888 5.008 4.120 -0.000 0.000 0.312 31 V C -0.991 175.067 176.094 -0.061 0.000 1.061 31 V CA -0.634 61.512 62.300 -0.258 0.000 0.931 31 V CB 1.534 33.058 31.823 -0.499 0.000 1.010 31 V HN 0.841 nan 8.190 nan 0.000 0.433 32 L N -0.201 121.030 121.223 0.014 0.000 2.703 32 L HA 0.546 4.886 4.340 -0.000 0.000 0.257 32 L C -0.618 176.317 176.870 0.108 0.000 0.923 32 L CA -1.091 53.794 54.840 0.074 0.000 0.936 32 L CB 1.884 43.974 42.059 0.052 0.000 1.482 32 L HN 0.863 nan 8.230 nan 0.000 0.432 33 K N 2.348 122.794 120.400 0.076 0.000 2.473 33 K HA 0.305 4.625 4.320 -0.000 0.000 0.277 33 K C -0.436 176.235 176.600 0.119 0.000 1.052 33 K CA 0.314 56.652 56.287 0.085 0.000 1.114 33 K CB 0.541 32.969 32.500 -0.119 0.000 0.869 33 K HN 0.742 nan 8.250 nan 0.000 0.481 34 V N 2.567 122.587 119.914 0.175 0.000 2.380 34 V HA 0.552 4.672 4.120 -0.000 0.000 0.268 34 V C 0.514 176.683 176.094 0.124 0.000 1.008 34 V CA -0.213 62.166 62.300 0.131 0.000 0.823 34 V CB -0.276 31.622 31.823 0.124 0.000 1.053 34 V HN 1.140 nan 8.190 nan 0.000 0.446 35 A N 3.183 126.064 122.820 0.101 0.000 5.476 35 A HA -0.279 4.041 4.320 -0.000 0.000 0.327 35 A C 1.557 179.209 177.584 0.114 0.000 1.778 35 A CA 2.217 54.307 52.037 0.088 0.000 0.721 35 A CB -1.387 17.650 19.000 0.063 0.000 1.388 35 A HN 1.041 nan 8.150 nan 0.000 0.397 36 K N -2.520 117.930 120.400 0.083 0.000 2.563 36 K HA 0.056 4.376 4.320 -0.000 0.000 0.189 36 K C 0.910 177.537 176.600 0.045 0.000 1.803 36 K CA 1.012 57.343 56.287 0.074 0.000 1.139 36 K CB -0.050 32.494 32.500 0.073 0.000 1.648 36 K HN 0.593 nan 8.250 nan 0.000 0.583 37 D N 1.605 122.029 120.400 0.041 0.000 2.107 37 D HA 0.089 4.729 4.640 -0.000 0.000 0.204 37 D C 1.253 177.570 176.300 0.029 0.000 0.978 37 D CA 1.427 55.444 54.000 0.029 0.000 0.852 37 D CB -0.475 40.341 40.800 0.026 0.000 1.008 37 D HN 0.338 nan 8.370 nan 0.000 0.458 38 A N -0.599 122.243 122.820 0.036 0.000 6.115 38 A HA -0.217 4.103 4.320 -0.000 0.000 0.360 38 A C 1.082 178.682 177.584 0.027 0.000 1.861 38 A CA 2.496 54.555 52.037 0.037 0.000 1.013 38 A CB -1.326 17.702 19.000 0.047 0.000 1.278 38 A HN 0.559 nan 8.150 nan 0.000 0.460 39 T N -2.223 112.348 114.554 0.027 0.000 5.331 39 T HA 0.203 4.553 4.350 -0.000 0.000 0.323 39 T C 0.583 175.297 174.700 0.022 0.000 0.977 39 T CA 1.279 63.391 62.100 0.020 0.000 0.405 39 T CB -1.359 67.519 68.868 0.017 0.000 0.546 39 T HN 1.517 nan 8.240 nan 0.000 0.299 40 K N -0.344 120.074 120.400 0.031 0.000 6.796 40 K HA -0.331 3.989 4.320 -0.000 0.000 0.469 40 K C 1.714 178.336 176.600 0.036 0.000 0.368 40 K CA 1.936 58.244 56.287 0.035 0.000 1.945 40 K CB -1.987 30.528 32.500 0.025 0.000 0.693 40 K HN 0.461 nan 8.250 nan 0.000 0.773 41 A N 1.790 124.627 122.820 0.028 0.000 1.841 41 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 41 A C 1.828 179.430 177.584 0.030 0.000 1.195 41 A CA 2.052 54.105 52.037 0.026 0.000 0.611 41 A CB -0.601 18.411 19.000 0.019 0.000 0.835 41 A HN 0.646 nan 8.150 nan 0.000 0.443 42 E N -0.546 119.671 120.200 0.028 0.000 2.526 42 E HA 0.050 4.400 4.350 -0.000 0.000 0.198 42 E C 1.246 177.870 176.600 0.039 0.000 1.091 42 E CA 0.469 56.886 56.400 0.028 0.000 0.880 42 E CB -0.197 29.517 29.700 0.023 0.000 0.873 42 E HN 0.677 nan 8.360 nan 0.000 0.527 43 I N 0.131 120.729 120.570 0.047 0.000 3.194 43 I HA -0.046 4.124 4.170 -0.000 0.000 0.271 43 I C 2.438 178.599 176.117 0.074 0.000 1.150 43 I CA -0.008 61.331 61.300 0.065 0.000 1.440 43 I CB 0.035 38.076 38.000 0.067 0.000 1.276 43 I HN 0.044 nan 8.210 nan 0.000 0.457 44 K N 1.917 122.354 120.400 0.061 0.000 1.969 44 K HA -0.207 4.113 4.320 -0.000 0.000 0.216 44 K C 2.140 178.777 176.600 0.063 0.000 1.048 44 K CA 1.979 58.302 56.287 0.061 0.000 0.948 44 K CB -0.242 32.285 32.500 0.046 0.000 0.726 44 K HN 0.230 nan 8.250 nan 0.000 0.442 45 A N 0.994 123.842 122.820 0.047 0.000 1.986 45 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 45 A C 2.329 179.938 177.584 0.041 0.000 1.171 45 A CA 2.204 54.264 52.037 0.039 0.000 0.640 45 A CB -0.934 18.082 19.000 0.026 0.000 0.811 45 A HN 0.595 nan 8.150 nan 0.000 0.451 46 A N -0.691 122.158 122.820 0.048 0.000 1.902 46 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 46 A C 2.010 179.637 177.584 0.070 0.000 1.181 46 A CA 1.865 53.927 52.037 0.042 0.000 0.623 46 A CB -0.781 18.251 19.000 0.053 0.000 0.818 46 A HN 0.558 nan 8.150 nan 0.000 0.443 47 V N 0.093 120.094 119.914 0.146 0.000 3.573 47 V HA -0.091 4.029 4.120 -0.000 0.000 0.270 47 V C 2.253 178.473 176.094 0.211 0.000 1.221 47 V CA 1.032 63.508 62.300 0.295 0.000 1.163 47 V CB -0.465 31.519 31.823 0.269 0.000 0.847 47 V HN 0.487 nan 8.190 nan 0.000 0.468 48 Q N 0.141 120.007 119.800 0.109 0.000 1.990 48 Q HA 0.005 4.345 4.340 -0.000 0.000 0.195 48 Q C 2.300 178.330 176.000 0.051 0.000 0.977 48 Q CA 0.868 56.717 55.803 0.076 0.000 0.828 48 Q CB -0.313 28.455 28.738 0.050 0.000 0.896 48 Q HN 0.387 nan 8.270 nan 0.000 0.447 49 K N 0.476 120.887 120.400 0.019 0.000 2.015 49 K HA -0.117 4.203 4.320 -0.000 0.000 0.216 49 K C 1.278 177.859 176.600 -0.032 0.000 1.052 49 K CA 0.902 57.184 56.287 -0.008 0.000 0.937 49 K CB -0.580 31.906 32.500 -0.023 0.000 0.719 49 K HN 0.128 nan 8.250 nan 0.000 0.446 50 L N -0.045 121.125 121.223 -0.088 0.000 2.439 50 L HA 0.151 4.491 4.340 -0.000 0.000 0.259 50 L C 1.587 178.400 176.870 -0.095 0.000 1.129 50 L CA 0.332 55.039 54.840 -0.221 0.000 0.803 50 L CB -0.460 41.310 42.059 -0.482 0.000 1.161 50 L HN 0.425 nan 8.230 nan 0.000 0.462 51 F N -1.525 118.427 119.950 0.004 0.000 2.586 51 F HA -0.389 4.138 4.527 -0.000 0.000 0.638 51 F C 0.868 176.670 175.800 0.004 0.000 0.493 51 F CA 1.184 59.186 58.000 0.004 0.000 0.761 51 F CB -0.700 38.303 39.000 0.005 0.000 1.635 51 F HN 0.641 nan 8.300 nan 0.000 0.259 52 E N -0.070 120.243 120.200 0.188 0.000 2.302 52 E HA -0.077 4.273 4.350 -0.000 0.000 0.186 52 E C -1.080 175.580 176.600 0.099 0.000 1.444 52 E CA 0.468 56.932 56.400 0.107 0.000 0.671 52 E CB -1.037 28.704 29.700 0.069 0.000 1.122 52 E HN 0.289 nan 8.360 nan 0.000 0.366 53 V N 0.511 120.487 119.914 0.102 0.000 3.001 53 V HA 0.193 4.313 4.120 -0.000 0.000 0.314 53 V C 1.591 177.714 176.094 0.047 0.000 1.099 53 V CA -0.943 61.395 62.300 0.062 0.000 0.989 53 V CB 1.913 33.760 31.823 0.041 0.000 1.040 53 V HN 0.215 nan 8.190 nan 0.000 0.434 54 E N 0.824 121.042 120.200 0.030 0.000 2.021 54 E HA -0.131 4.219 4.350 -0.000 0.000 0.200 54 E C 0.472 177.089 176.600 0.028 0.000 1.015 54 E CA 1.604 58.019 56.400 0.025 0.000 0.824 54 E CB -0.229 29.481 29.700 0.017 0.000 0.762 54 E HN 0.693 nan 8.360 nan 0.000 0.454 55 V N 2.536 122.465 119.914 0.025 0.000 5.198 55 V HA -0.218 3.902 4.120 -0.000 0.000 0.348 55 V C 1.141 177.251 176.094 0.027 0.000 0.661 55 V CA 1.152 63.469 62.300 0.028 0.000 1.358 55 V CB -1.652 30.197 31.823 0.043 0.000 1.628 55 V HN 0.418 nan 8.190 nan 0.000 0.466 56 E N 1.685 121.899 120.200 0.022 0.000 2.007 56 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 56 E C 1.195 177.809 176.600 0.024 0.000 0.999 56 E CA 2.042 58.455 56.400 0.021 0.000 0.811 56 E CB 0.436 30.147 29.700 0.018 0.000 0.762 56 E HN 0.635 nan 8.360 nan 0.000 0.450 57 V N -1.187 118.744 119.914 0.028 0.000 4.114 57 V HA 0.575 4.695 4.120 -0.000 0.000 0.293 57 V C -1.196 174.923 176.094 0.041 0.000 1.371 57 V CA -0.202 62.116 62.300 0.030 0.000 0.929 57 V CB 1.936 33.775 31.823 0.027 0.000 1.281 57 V HN 0.126 nan 8.190 nan 0.000 0.468 58 V N 2.614 122.556 119.914 0.046 0.000 2.972 58 V HA 0.412 4.532 4.120 -0.000 0.000 0.256 58 V C -1.929 174.197 176.094 0.054 0.000 1.564 58 V CA -0.719 61.619 62.300 0.063 0.000 0.895 58 V CB 1.438 33.296 31.823 0.059 0.000 1.143 58 V HN 0.908 nan 8.190 nan 0.000 0.480 59 N N 4.325 123.066 118.700 0.070 0.000 2.425 59 N HA 0.619 5.359 4.740 -0.000 0.000 0.268 59 N C -0.050 175.468 175.510 0.014 0.000 0.991 59 N CA 0.140 53.193 53.050 0.005 0.000 0.931 59 N CB 2.193 40.641 38.487 -0.066 0.000 1.130 59 N HN 0.930 nan 8.380 nan 0.000 0.493 60 T N -0.685 113.860 114.554 -0.015 0.000 2.949 60 T HA 0.842 5.192 4.350 -0.000 0.000 0.287 60 T C -0.361 174.293 174.700 -0.078 0.000 1.034 60 T CA -0.673 61.425 62.100 -0.004 0.000 1.018 60 T CB 1.384 70.263 68.868 0.018 0.000 1.135 60 T HN 0.408 nan 8.240 nan 0.000 0.532 61 L N -1.076 120.095 121.223 -0.086 0.000 2.724 61 L HA 0.777 5.117 4.340 -0.000 0.000 0.258 61 L C -1.307 175.450 176.870 -0.189 0.000 0.967 61 L CA -1.197 53.558 54.840 -0.142 0.000 0.891 61 L CB 0.925 42.870 42.059 -0.190 0.000 1.456 61 L HN 0.558 nan 8.230 nan 0.000 0.416 62 V N 1.062 120.857 119.914 -0.198 0.000 3.036 62 V HA 0.746 4.866 4.120 -0.000 0.000 0.308 62 V C -0.202 175.658 176.094 -0.390 0.000 1.070 62 V CA -0.618 61.528 62.300 -0.256 0.000 1.056 62 V CB 1.679 33.406 31.823 -0.160 0.000 1.084 62 V HN 0.621 nan 8.190 nan 0.000 0.471 63 V N 2.456 122.041 119.914 -0.548 0.000 2.419 63 V HA 0.291 4.411 4.120 -0.000 0.000 0.287 63 V C 0.647 176.543 176.094 -0.331 0.000 1.017 63 V CA -0.780 61.155 62.300 -0.609 0.000 0.844 63 V CB 1.101 32.133 31.823 -1.317 0.000 1.011 63 V HN 0.806 nan 8.190 nan 0.000 0.429 64 K N 3.248 123.542 120.400 -0.178 0.000 2.242 64 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 64 K C 1.215 177.805 176.600 -0.016 0.000 1.045 64 K CA 1.333 57.573 56.287 -0.078 0.000 0.930 64 K CB -0.560 31.907 32.500 -0.054 0.000 0.726 64 K HN 1.283 nan 8.250 nan 0.000 0.462 65 G N -0.092 108.717 108.800 0.015 0.000 2.855 65 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.352 65 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.352 65 G C -0.710 174.236 174.900 0.076 0.000 1.415 65 G CA -0.129 45.043 45.100 0.119 0.000 0.871 65 G HN 0.175 nan 8.290 nan 0.000 0.543 66 K N -1.585 118.865 120.400 0.083 0.000 2.316 66 K HA 0.839 5.159 4.320 -0.000 0.000 0.234 66 K C -0.728 175.892 176.600 0.034 0.000 1.054 66 K CA -0.668 55.650 56.287 0.051 0.000 0.879 66 K CB 2.562 35.094 32.500 0.054 0.000 1.252 66 K HN 1.165 nan 8.250 nan 0.000 0.471 67 V N 1.252 121.178 119.914 0.020 0.000 2.891 67 V HA 0.403 4.523 4.120 -0.000 0.000 0.304 67 V C -1.734 174.359 176.094 -0.002 0.000 1.171 67 V CA -0.369 61.935 62.300 0.007 0.000 0.943 67 V CB 1.883 33.709 31.823 0.006 0.000 1.037 67 V HN 0.844 nan 8.190 nan 0.000 0.427 68 K N 3.684 124.074 120.400 -0.018 0.000 2.089 68 K HA 0.784 5.104 4.320 -0.000 0.000 0.312 68 K C -0.270 176.295 176.600 -0.057 0.000 0.959 68 K CA -0.263 56.007 56.287 -0.028 0.000 0.693 68 K CB -0.116 32.366 32.500 -0.029 0.000 3.498 68 K HN 0.970 nan 8.250 nan 0.000 1.230 69 R N 0.571 121.006 120.500 -0.108 0.000 1.821 69 R HA -0.118 4.222 4.340 -0.000 0.000 0.423 69 R C -1.420 174.794 176.300 -0.143 0.000 1.315 69 R CA 0.350 56.315 56.100 -0.225 0.000 1.044 69 R CB -1.346 28.847 30.300 -0.178 0.000 3.027 69 R HN 0.814 nan 8.270 nan 0.000 0.557 70 H N 2.636 121.711 119.070 0.008 0.000 2.509 70 H HA 0.725 5.281 4.556 -0.000 0.000 0.359 70 H C 1.426 176.758 175.328 0.007 0.000 1.253 70 H CA -0.029 56.023 56.048 0.007 0.000 1.373 70 H CB 0.217 29.983 29.762 0.006 0.000 1.555 70 H HN 1.213 nan 8.280 nan 0.000 0.586 71 G N 0.528 109.447 108.800 0.199 0.000 2.634 71 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.309 71 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.309 71 G C 0.799 175.747 174.900 0.081 0.000 1.265 71 G CA 0.988 46.152 45.100 0.105 0.000 0.998 71 G HN 0.965 nan 8.290 nan 0.000 0.551 72 Q N 0.048 119.889 119.800 0.069 0.000 2.384 72 Q HA 0.271 4.611 4.340 -0.000 0.000 0.207 72 Q C 1.215 177.244 176.000 0.048 0.000 0.904 72 Q CA -0.035 55.797 55.803 0.047 0.000 0.933 72 Q CB 0.428 29.185 28.738 0.033 0.000 1.077 72 Q HN 0.458 nan 8.270 nan 0.000 0.522 73 R N 0.840 121.383 120.500 0.072 0.000 2.543 73 R HA 0.514 4.854 4.340 -0.000 0.000 0.268 73 R C -0.575 175.740 176.300 0.026 0.000 1.067 73 R CA -0.699 55.433 56.100 0.053 0.000 1.142 73 R CB 0.785 31.131 30.300 0.077 0.000 1.110 73 R HN 0.096 nan 8.270 nan 0.000 0.549 74 I N -1.217 119.355 120.570 0.004 0.000 2.730 74 I HA 0.494 4.664 4.170 -0.000 0.000 0.298 74 I C -0.678 175.422 176.117 -0.027 0.000 1.089 74 I CA -0.324 60.967 61.300 -0.015 0.000 1.041 74 I CB 2.403 40.401 38.000 -0.003 0.000 1.235 74 I HN 0.627 nan 8.210 nan 0.000 0.423 75 G N 5.899 114.674 108.800 -0.042 0.000 2.702 75 G HA2 0.533 4.493 3.960 -0.000 0.000 0.295 75 G HA3 0.533 4.493 3.960 -0.000 0.000 0.295 75 G C -1.060 173.828 174.900 -0.020 0.000 1.446 75 G CA -0.652 44.426 45.100 -0.038 0.000 0.983 75 G HN 0.471 nan 8.290 nan 0.000 0.520 76 R N 1.957 122.454 120.500 -0.006 0.000 2.346 76 R HA 0.384 4.724 4.340 -0.000 0.000 0.311 76 R C 0.593 176.903 176.300 0.016 0.000 0.983 76 R CA -0.633 55.472 56.100 0.007 0.000 0.880 76 R CB 2.081 32.388 30.300 0.011 0.000 1.100 76 R HN 0.568 nan 8.270 nan 0.000 0.453 77 R N 0.509 121.027 120.500 0.029 0.000 2.983 77 R HA 0.226 4.566 4.340 -0.000 0.000 0.241 77 R C 0.097 176.434 176.300 0.061 0.000 1.202 77 R CA -0.130 55.998 56.100 0.045 0.000 1.080 77 R CB 0.286 30.626 30.300 0.066 0.000 1.019 77 R HN 0.462 nan 8.270 nan 0.000 0.527 78 S N -0.030 115.726 115.700 0.093 0.000 2.568 78 S HA 0.250 4.720 4.470 -0.000 0.000 0.302 78 S C -0.952 173.773 174.600 0.209 0.000 1.082 78 S CA -0.915 57.354 58.200 0.115 0.000 1.009 78 S CB 1.540 64.795 63.200 0.092 0.000 1.069 78 S HN 0.341 nan 8.310 nan 0.000 0.500 79 D N 2.057 122.559 120.400 0.169 0.000 2.312 79 D HA 0.439 5.079 4.640 -0.000 0.000 0.248 79 D C -0.369 176.100 176.300 0.281 0.000 1.086 79 D CA -0.268 53.827 54.000 0.157 0.000 0.948 79 D CB 1.013 41.838 40.800 0.042 0.000 1.162 79 D HN 0.598 nan 8.370 nan 0.000 0.446 80 W N -0.417 120.877 121.300 -0.010 0.000 2.923 80 W HA 0.521 5.181 4.660 -0.000 0.000 0.373 80 W C -1.577 174.932 176.519 -0.016 0.000 1.205 80 W CA -0.914 56.423 57.345 -0.012 0.000 1.180 80 W CB 0.902 30.351 29.460 -0.017 0.000 1.477 80 W HN 0.209 nan 8.180 nan 0.000 0.581 81 K N 1.434 121.956 120.400 0.203 0.000 2.328 81 K HA 0.476 4.796 4.320 -0.000 0.000 0.246 81 K C -0.508 176.210 176.600 0.197 0.000 0.955 81 K CA -0.491 55.806 56.287 0.017 0.000 0.817 81 K CB 2.317 34.851 32.500 0.055 0.000 1.208 81 K HN 0.314 nan 8.250 nan 0.000 0.432 82 K N 1.432 121.862 120.400 0.049 0.000 2.095 82 K HA 0.438 4.758 4.320 -0.000 0.000 0.252 82 K C 0.082 176.826 176.600 0.239 0.000 0.977 82 K CA -0.246 56.173 56.287 0.220 0.000 0.900 82 K CB 1.781 34.425 32.500 0.239 0.000 1.060 82 K HN 0.759 nan 8.250 nan 0.000 0.449 83 A N 1.493 124.450 122.820 0.228 0.000 1.908 83 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 83 A C -0.517 177.228 177.584 0.269 0.000 1.378 83 A CA 0.676 52.820 52.037 0.179 0.000 0.613 83 A CB -0.657 18.398 19.000 0.092 0.000 1.053 83 A HN 0.784 nan 8.150 nan 0.000 0.484 84 Y N -1.501 118.820 120.300 0.035 0.000 2.944 84 Y HA -0.161 4.389 4.550 -0.000 0.000 0.136 84 Y C 1.077 176.986 175.900 0.014 0.000 1.830 84 Y CA 0.109 58.221 58.100 0.021 0.000 0.957 84 Y CB -1.948 36.520 38.460 0.013 0.000 1.558 84 Y HN 0.080 nan 8.280 nan 0.000 0.345 85 V N -0.001 119.961 119.914 0.080 0.000 2.331 85 V HA -0.059 4.061 4.120 -0.000 0.000 0.242 85 V C 1.206 177.329 176.094 0.049 0.000 1.034 85 V CA 1.338 63.671 62.300 0.056 0.000 1.027 85 V CB -0.333 31.497 31.823 0.012 0.000 0.667 85 V HN 1.184 nan 8.190 nan 0.000 0.457 86 T N -0.067 114.505 114.554 0.030 0.000 0.561 86 T HA -0.182 4.168 4.350 -0.000 0.000 0.771 86 T C -1.116 173.592 174.700 0.014 0.000 0.992 86 T CA 0.169 62.285 62.100 0.026 0.000 4.065 86 T CB -1.908 66.987 68.868 0.045 0.000 2.296 86 T HN 0.369 nan 8.240 nan 0.000 0.396 87 L N 3.885 125.109 121.223 0.002 0.000 2.362 87 L HA 0.600 4.940 4.340 -0.000 0.000 0.275 87 L C 1.586 178.458 176.870 0.004 0.000 0.998 87 L CA -1.586 53.255 54.840 0.002 0.000 0.820 87 L CB 1.547 43.599 42.059 -0.012 0.000 1.270 87 L HN 0.500 nan 8.230 nan 0.000 0.415 88 K N 1.497 121.903 120.400 0.009 0.000 1.980 88 K HA -0.138 4.182 4.320 -0.000 0.000 0.229 88 K C 0.635 177.238 176.600 0.005 0.000 1.026 88 K CA 1.697 57.989 56.287 0.008 0.000 1.055 88 K CB 0.104 32.610 32.500 0.010 0.000 0.741 88 K HN 0.598 nan 8.250 nan 0.000 0.448 89 E N -1.422 118.781 120.200 0.005 0.000 2.714 89 E HA 0.155 4.505 4.350 -0.000 0.000 0.219 89 E C 1.145 177.746 176.600 0.002 0.000 0.979 89 E CA 0.100 56.501 56.400 0.003 0.000 1.092 89 E CB 0.837 30.540 29.700 0.004 0.000 1.049 89 E HN 0.476 nan 8.360 nan 0.000 0.487 90 G N 0.937 109.739 108.800 0.003 0.000 2.920 90 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.208 90 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.208 90 G C 0.597 175.494 174.900 -0.006 0.000 1.159 90 G CA -0.180 44.922 45.100 0.004 0.000 0.784 90 G HN 0.094 nan 8.290 nan 0.000 0.535 91 Q N 0.556 120.349 119.800 -0.012 0.000 2.465 91 Q HA 0.162 4.502 4.340 -0.000 0.000 0.237 91 Q C 0.405 176.394 176.000 -0.019 0.000 1.288 91 Q CA 0.035 55.825 55.803 -0.023 0.000 0.888 91 Q CB 0.017 28.742 28.738 -0.022 0.000 1.570 91 Q HN 0.505 nan 8.270 nan 0.000 0.532 92 N N 0.478 119.166 118.700 -0.019 0.000 2.672 92 N HA 0.103 4.843 4.740 -0.000 0.000 0.229 92 N C -0.189 175.310 175.510 -0.018 0.000 1.043 92 N CA -0.107 52.935 53.050 -0.013 0.000 0.932 92 N CB 0.652 39.137 38.487 -0.003 0.000 1.500 92 N HN 0.201 nan 8.380 nan 0.000 0.445 93 L N 0.000 121.208 121.223 -0.025 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 93 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502