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 1q6v_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG GcGSGTPKDA TDRccFVHcc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSGKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.679 174.600 0.132 0.000 1.055 1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 1 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 2 L N 0.252 121.580 121.223 0.176 0.000 2.456 2 L HA 0.194 4.534 4.340 0.000 0.000 0.224 2 L C 1.308 178.317 176.870 0.232 0.000 1.148 2 L CA 0.581 55.595 54.840 0.291 0.000 0.825 2 L CB -0.373 41.854 42.059 0.279 0.000 0.937 2 L HN 0.649 nan 8.230 nan 0.000 0.450 3 L N 0.568 121.872 121.223 0.135 0.000 2.095 3 L HA -0.064 4.276 4.340 0.000 0.000 0.204 3 L C 2.556 179.488 176.870 0.104 0.000 1.080 3 L CA 1.701 56.597 54.840 0.094 0.000 0.759 3 L CB -0.722 41.367 42.059 0.050 0.000 0.914 3 L HN 0.471 nan 8.230 nan 0.000 0.439 4 E N -1.028 119.228 120.200 0.094 0.000 2.047 4 E HA -0.257 4.093 4.350 0.000 0.000 0.191 4 E C 2.014 178.769 176.600 0.259 0.000 0.987 4 E CA 0.929 57.404 56.400 0.126 0.000 0.799 4 E CB -0.219 29.447 29.700 -0.056 0.000 0.752 4 E HN 0.248 nan 8.360 nan 0.000 0.449 5 F N 1.758 121.785 119.950 0.129 0.000 2.120 5 F HA -0.140 4.387 4.527 0.000 0.000 0.300 5 F C 2.161 178.017 175.800 0.094 0.000 1.095 5 F CA 1.803 59.891 58.000 0.147 0.000 1.249 5 F CB -0.856 38.261 39.000 0.194 0.000 0.995 5 F HN -0.044 nan 8.300 nan 0.000 0.480 6 G N -0.371 108.450 108.800 0.035 0.000 2.422 6 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 6 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 6 G C 1.754 176.622 174.900 -0.052 0.000 1.146 6 G CA 0.932 45.977 45.100 -0.091 0.000 0.769 6 G HN 0.430 nan 8.290 nan 0.000 0.547 7 K N -0.377 120.047 120.400 0.040 0.000 2.097 7 K HA 0.122 4.442 4.320 0.000 0.000 0.205 7 K C 2.396 179.049 176.600 0.089 0.000 1.050 7 K CA 0.972 57.302 56.287 0.072 0.000 0.938 7 K CB -0.244 32.327 32.500 0.118 0.000 0.718 7 K HN 0.307 nan 8.250 nan 0.000 0.442 8 M N 0.536 120.197 119.600 0.102 0.000 2.117 8 M HA -0.130 4.350 4.480 0.000 0.000 0.262 8 M C 1.787 178.068 176.300 -0.030 0.000 1.065 8 M CA 1.538 56.873 55.300 0.059 0.000 1.114 8 M CB -0.041 32.566 32.600 0.011 0.000 1.361 8 M HN 0.199 nan 8.290 nan 0.000 0.408 9 I N 0.116 120.597 120.570 -0.148 0.000 2.179 9 I HA -0.313 3.857 4.170 0.000 0.000 0.242 9 I C 2.330 178.394 176.117 -0.088 0.000 1.088 9 I CA 0.890 62.075 61.300 -0.191 0.000 1.357 9 I CB -0.544 37.215 38.000 -0.402 0.000 1.051 9 I HN 0.356 nan 8.210 nan 0.000 0.409 10 L N 1.116 122.302 121.223 -0.060 0.000 2.012 10 L HA -0.231 4.109 4.340 0.000 0.000 0.210 10 L C 2.376 179.244 176.870 -0.003 0.000 1.073 10 L CA 1.927 56.752 54.840 -0.024 0.000 0.748 10 L CB -0.697 41.356 42.059 -0.011 0.000 0.891 10 L HN 0.218 nan 8.230 nan 0.000 0.431 11 E N -0.834 119.378 120.200 0.020 0.000 2.077 11 E HA -0.211 4.139 4.350 0.000 0.000 0.193 11 E C 2.037 178.653 176.600 0.027 0.000 0.989 11 E CA 1.260 57.683 56.400 0.039 0.000 0.800 11 E CB -0.125 29.626 29.700 0.085 0.000 0.746 11 E HN 0.531 nan 8.360 nan 0.000 0.452 12 E N -0.131 120.079 120.200 0.017 0.000 2.046 12 E HA -0.105 4.245 4.350 0.000 0.000 0.190 12 E C 2.297 178.905 176.600 0.013 0.000 0.982 12 E CA 1.814 58.223 56.400 0.015 0.000 0.800 12 E CB -0.107 29.600 29.700 0.012 0.000 0.756 12 E HN 0.386 nan 8.360 nan 0.000 0.449 13 T N -2.876 111.680 114.554 0.004 0.000 3.014 13 T HA 0.387 4.737 4.350 0.000 0.000 0.250 13 T C 1.010 175.694 174.700 -0.026 0.000 1.060 13 T CA 0.625 62.725 62.100 -0.000 0.000 1.040 13 T CB 0.662 69.540 68.868 0.017 0.000 0.971 13 T HN 0.297 nan 8.240 nan 0.000 0.497 17 L N 2.457 123.645 121.223 -0.058 0.000 2.367 17 L HA 0.189 4.529 4.340 0.000 0.000 0.275 17 L C 1.572 178.441 176.870 -0.002 0.000 1.129 17 L CA 0.049 54.873 54.840 -0.028 0.000 0.839 17 L CB 1.094 43.138 42.059 -0.025 0.000 1.133 17 L HN 0.978 nan 8.230 nan 0.000 0.453 18 A N 5.491 128.316 122.820 0.009 0.000 1.892 18 A HA -0.088 4.232 4.320 0.000 0.000 0.218 18 A C 1.149 178.773 177.584 0.067 0.000 1.188 18 A CA 1.213 53.276 52.037 0.043 0.000 0.631 18 A CB -0.310 18.657 19.000 -0.056 0.000 0.822 18 A HN 0.578 nan 8.150 nan 0.000 0.447 19 I N -0.234 120.361 120.570 0.041 0.000 2.318 19 I HA 0.293 4.463 4.170 0.000 0.000 0.285 19 I C -2.304 173.834 176.117 0.034 0.000 1.127 19 I CA -0.449 60.882 61.300 0.051 0.000 1.243 19 I CB -0.259 37.772 38.000 0.052 0.000 1.498 19 I HN 0.214 nan 8.210 nan 0.000 0.535 20 P HA -0.001 nan 4.420 nan 0.000 0.535 20 P C 1.296 178.606 177.300 0.017 0.000 0.577 20 P CA 0.222 63.334 63.100 0.019 0.000 2.509 20 P CB 0.236 31.934 31.700 -0.002 0.000 1.141 21 S N -0.971 114.689 115.700 -0.068 0.000 2.370 21 S HA -0.144 4.326 4.470 0.000 0.000 0.226 21 S C 1.158 175.544 174.600 -0.356 0.000 1.033 21 S CA 1.771 59.831 58.200 -0.234 0.000 1.011 21 S CB -0.606 62.273 63.200 -0.534 0.000 0.852 21 S HN 0.248 nan 8.310 nan 0.000 0.457 22 Y N 0.100 120.387 120.300 -0.021 0.000 2.527 22 Y HA 0.242 4.792 4.550 -0.000 0.000 0.247 22 Y C 2.221 178.160 175.900 0.065 0.000 1.138 22 Y CA -0.014 58.052 58.100 -0.057 0.000 1.228 22 Y CB 0.005 38.270 38.460 -0.326 0.000 1.252 22 Y HN 0.263 nan 8.280 nan 0.000 0.531 23 S N -0.718 115.101 115.700 0.198 0.000 2.489 23 S HA -0.038 4.432 4.470 0.000 0.000 0.228 23 S C 1.162 175.868 174.600 0.177 0.000 0.995 23 S CA 0.716 59.025 58.200 0.181 0.000 0.934 23 S CB -0.288 62.992 63.200 0.134 0.000 0.771 23 S HN 0.252 nan 8.310 nan 0.000 0.522 24 S N -0.660 115.152 115.700 0.187 0.000 2.941 24 S HA 0.338 4.808 4.470 0.000 0.000 0.248 24 S C -0.770 173.948 174.600 0.197 0.000 0.962 24 S CA -0.801 57.499 58.200 0.167 0.000 1.092 24 S CB -0.672 62.602 63.200 0.123 0.000 1.113 24 S HN 0.406 nan 8.310 nan 0.000 0.512 25 Y N 2.605 122.959 120.300 0.090 0.000 2.326 25 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 25 Y C 1.093 177.004 175.900 0.017 0.000 1.023 25 Y CA 1.117 59.242 58.100 0.043 0.000 1.143 25 Y CB 0.611 39.068 38.460 -0.005 0.000 1.183 25 Y HN 0.724 nan 8.280 nan 0.000 0.485 26 G N 3.200 111.812 108.800 -0.314 0.000 2.582 26 G HA2 -0.343 3.617 3.960 0.000 0.000 0.288 26 G HA3 -0.343 3.617 3.960 0.000 0.000 0.288 26 G C 0.768 175.614 174.900 -0.091 0.000 1.247 26 G CA 0.144 44.995 45.100 -0.415 0.000 0.972 26 G HN 0.835 nan 8.290 nan 0.000 0.557 27 c N -1.409 117.145 118.600 -0.077 0.000 2.735 27 c HA 0.440 5.010 4.570 0.000 0.000 0.271 27 c C 1.889 175.762 174.090 -0.363 0.000 1.281 27 c CA 1.258 57.506 56.329 -0.134 0.000 1.719 27 c CB -0.946 41.472 42.510 -0.152 0.000 2.024 27 c HN 0.496 nan 8.230 nan 0.000 0.566 28 Y N -1.318 119.065 120.300 0.138 0.000 2.432 28 Y HA 0.269 4.819 4.550 -0.000 0.000 0.252 28 Y C 1.241 177.273 175.900 0.219 0.000 1.097 28 Y CA -0.432 57.782 58.100 0.190 0.000 1.250 28 Y CB -0.166 38.438 38.460 0.241 0.000 1.245 28 Y HN 0.095 nan 8.280 nan 0.000 0.522 29 c N 2.221 121.035 118.600 0.358 0.000 2.442 29 c HA 0.583 5.153 4.570 0.000 0.000 0.362 29 c C 1.173 175.435 174.090 0.287 0.000 1.242 29 c CA -0.432 56.115 56.329 0.363 0.000 1.741 29 c CB -0.909 41.851 42.510 0.417 0.000 2.378 29 c HN 0.789 nan 8.230 nan 0.000 0.549 30 G N 3.512 112.481 108.800 0.282 0.000 2.487 30 G HA2 0.368 4.328 3.960 0.000 0.000 0.243 30 G HA3 0.368 4.328 3.960 0.000 0.000 0.243 30 G C 0.423 175.429 174.900 0.178 0.000 0.918 30 G CA 0.163 45.403 45.100 0.232 0.000 1.260 30 G HN 2.440 nan 8.290 nan 0.000 0.408 31 G N -0.378 108.519 108.800 0.163 0.000 2.898 31 G HA2 0.241 4.201 3.960 0.000 0.000 0.267 31 G HA3 0.241 4.201 3.960 0.000 0.000 0.267 31 G C 0.601 175.551 174.900 0.082 0.000 1.061 31 G CA 0.175 45.343 45.100 0.114 0.000 1.230 31 G HN 2.407 nan 8.290 nan 0.000 0.569 32 c N 1.011 119.663 118.600 0.088 0.000 2.341 32 c HA 1.020 5.590 4.570 0.000 0.000 0.338 32 c C 1.419 175.499 174.090 -0.018 0.000 1.257 32 c CA 0.293 56.629 56.329 0.011 0.000 1.883 32 c CB 1.428 44.074 42.510 0.228 0.000 2.334 32 c HN 1.431 nan 8.230 nan 0.000 0.524 33 G N 1.874 110.578 108.800 -0.160 0.000 2.604 33 G HA2 0.616 4.576 3.960 0.000 0.000 0.202 33 G HA3 0.616 4.576 3.960 0.000 0.000 0.202 33 G C 0.059 174.952 174.900 -0.013 0.000 1.212 33 G CA 0.732 45.809 45.100 -0.038 0.000 0.627 33 G HN 1.305 nan 8.290 nan 0.000 0.850 34 S N -1.840 113.773 115.700 -0.144 0.000 2.672 34 S HA 0.786 5.256 4.470 0.000 0.000 0.271 34 S C -0.019 174.566 174.600 -0.025 0.000 1.171 34 S CA 0.457 58.666 58.200 0.014 0.000 0.817 34 S CB 1.656 64.895 63.200 0.066 0.000 1.150 34 S HN 2.197 nan 8.310 nan 0.000 0.478 35 G N -0.157 108.723 108.800 0.133 0.000 2.483 35 G HA2 0.217 4.177 3.960 0.000 0.000 0.521 35 G HA3 0.217 4.177 3.960 0.000 0.000 0.521 35 G C -0.736 174.269 174.900 0.175 0.000 1.278 35 G CA -0.362 44.803 45.100 0.107 0.000 0.965 35 G HN 1.326 nan 8.290 nan 0.000 0.504 36 T N 3.080 117.680 114.554 0.077 0.000 2.795 36 T HA 0.625 4.975 4.350 0.000 0.000 0.282 36 T C -2.366 172.334 174.700 -0.001 0.000 0.980 36 T CA -0.596 61.492 62.100 -0.019 0.000 1.012 36 T CB 1.732 70.566 68.868 -0.058 0.000 0.936 36 T HN 0.475 nan 8.240 nan 0.000 0.457 37 P HA 0.092 nan 4.420 nan 0.000 0.264 37 P C 0.833 178.036 177.300 -0.161 0.000 1.193 37 P CA -0.257 62.808 63.100 -0.059 0.000 0.763 37 P CB 0.621 32.206 31.700 -0.192 0.000 0.810 38 K N 1.881 122.104 120.400 -0.296 0.000 2.097 38 K HA -0.047 4.273 4.320 0.000 0.000 0.205 38 K C 0.639 176.990 176.600 -0.416 0.000 1.050 38 K CA 1.534 57.511 56.287 -0.516 0.000 0.938 38 K CB -0.329 31.443 32.500 -1.214 0.000 0.718 38 K HN 0.658 nan 8.250 nan 0.000 0.442 39 D N -2.899 117.317 120.400 -0.306 0.000 2.768 39 D HA 0.246 4.886 4.640 0.000 0.000 0.327 39 D C 0.548 176.828 176.300 -0.034 0.000 1.302 39 D CA -0.084 53.838 54.000 -0.130 0.000 0.897 39 D CB 0.265 41.017 40.800 -0.080 0.000 1.420 39 D HN -0.143 nan 8.370 nan 0.000 0.494 40 A N -0.154 122.676 122.820 0.018 0.000 1.917 40 A HA -0.156 4.164 4.320 0.000 0.000 0.219 40 A C 1.968 179.604 177.584 0.086 0.000 1.182 40 A CA 2.856 54.917 52.037 0.041 0.000 0.633 40 A CB -1.448 17.584 19.000 0.053 0.000 0.819 40 A HN 0.634 nan 8.150 nan 0.000 0.448 41 T N -0.446 114.183 114.554 0.125 0.000 2.746 41 T HA -0.144 4.206 4.350 0.000 0.000 0.267 41 T C 1.719 176.556 174.700 0.228 0.000 1.039 41 T CA 1.641 63.856 62.100 0.192 0.000 1.142 41 T CB -0.398 68.483 68.868 0.020 0.000 0.866 41 T HN 0.563 nan 8.240 nan 0.000 0.444 42 D N 0.698 121.214 120.400 0.194 0.000 2.178 42 D HA -0.031 4.609 4.640 0.000 0.000 0.202 42 D C 2.322 178.726 176.300 0.173 0.000 0.974 42 D CA 0.817 54.953 54.000 0.226 0.000 0.841 42 D CB -0.030 40.821 40.800 0.084 0.000 0.953 42 D HN 0.269 nan 8.370 nan 0.000 0.478 43 R N -0.601 119.948 120.500 0.081 0.000 2.115 43 R HA -0.025 4.315 4.340 0.000 0.000 0.226 43 R C 2.514 178.862 176.300 0.080 0.000 1.100 43 R CA 0.873 56.999 56.100 0.043 0.000 0.980 43 R CB -0.417 29.874 30.300 -0.015 0.000 0.875 43 R HN 0.290 nan 8.270 nan 0.000 0.445 44 c N -0.139 118.501 118.600 0.068 0.000 2.429 44 c HA -0.142 4.428 4.570 0.000 0.000 0.277 44 c C 2.892 176.970 174.090 -0.019 0.000 1.262 44 c CA 0.298 56.595 56.329 -0.052 0.000 1.733 44 c CB -0.818 41.578 42.510 -0.190 0.000 2.010 44 c HN 0.605 nan 8.230 nan 0.000 0.483 45 c N -0.095 118.606 118.600 0.168 0.000 2.440 45 c HA -0.096 4.474 4.570 0.000 0.000 0.278 45 c C 2.417 176.615 174.090 0.180 0.000 1.295 45 c CA 0.776 57.255 56.329 0.249 0.000 1.738 45 c CB -1.647 41.107 42.510 0.407 0.000 1.987 45 c HN 0.672 nan 8.230 nan 0.000 0.492 46 F N 1.830 121.747 119.950 -0.055 0.000 2.075 46 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 46 F C 2.242 177.925 175.800 -0.195 0.000 1.113 46 F CA 1.828 59.632 58.000 -0.327 0.000 1.218 46 F CB -0.596 38.030 39.000 -0.624 0.000 0.984 46 F HN 0.028 nan 8.300 nan 0.000 0.472 47 V N 0.442 120.284 119.914 -0.119 0.000 2.407 47 V HA -0.333 3.787 4.120 0.000 0.000 0.248 47 V C 2.578 178.524 176.094 -0.248 0.000 1.055 47 V CA 2.310 64.492 62.300 -0.196 0.000 1.049 47 V CB -1.090 30.693 31.823 -0.066 0.000 0.662 47 V HN 0.543 nan 8.190 nan 0.000 0.455 48 H N -0.513 118.374 119.070 -0.305 0.000 2.353 48 H HA -0.202 4.354 4.556 0.000 0.000 0.300 48 H C 2.363 177.393 175.328 -0.497 0.000 1.090 48 H CA 2.262 58.058 56.048 -0.421 0.000 1.327 48 H CB 0.051 29.572 29.762 -0.401 0.000 1.383 48 H HN 0.491 nan 8.280 nan 0.000 0.508 49 c N 0.297 118.681 118.600 -0.359 0.000 2.429 49 c HA -0.156 4.414 4.570 0.000 0.000 0.277 49 c C 3.272 177.165 174.090 -0.329 0.000 1.262 49 c CA 0.729 56.875 56.329 -0.305 0.000 1.733 49 c CB -1.237 41.224 42.510 -0.082 0.000 2.010 49 c HN 0.691 nan 8.230 nan 0.000 0.483 50 c N -0.517 117.813 118.600 -0.450 0.000 2.425 50 c HA -0.146 4.424 4.570 0.000 0.000 0.277 50 c C 3.016 176.959 174.090 -0.245 0.000 1.280 50 c CA 1.020 57.121 56.329 -0.380 0.000 1.744 50 c CB -1.703 40.522 42.510 -0.475 0.000 1.989 50 c HN 0.813 nan 8.230 nan 0.000 0.491 51 c N -0.136 118.298 118.600 -0.278 0.000 2.429 51 c HA -0.134 4.436 4.570 0.000 0.000 0.277 51 c C 2.659 176.696 174.090 -0.088 0.000 1.262 51 c CA 0.995 57.203 56.329 -0.201 0.000 1.733 51 c CB -1.467 40.887 42.510 -0.261 0.000 2.010 51 c HN 0.652 nan 8.230 nan 0.000 0.483 52 Y N 1.063 121.169 120.300 -0.324 0.000 2.293 52 Y HA 0.050 4.600 4.550 -0.000 0.000 0.291 52 Y C 2.698 178.491 175.900 -0.177 0.000 1.137 52 Y CA 1.252 59.193 58.100 -0.266 0.000 1.202 52 Y CB -1.524 36.755 38.460 -0.301 0.000 0.990 52 Y HN 0.434 nan 8.280 nan 0.000 0.537 53 G N -0.130 108.666 108.800 -0.007 0.000 2.470 53 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 53 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 53 G C 1.478 176.351 174.900 -0.045 0.000 1.121 53 G CA 0.648 45.725 45.100 -0.037 0.000 0.766 53 G HN 0.311 nan 8.290 nan 0.000 0.553 54 N N 0.237 118.906 118.700 -0.052 0.000 2.515 54 N HA 0.041 4.781 4.740 0.000 0.000 0.185 54 N C 0.607 176.090 175.510 -0.044 0.000 1.109 54 N CA 0.387 53.407 53.050 -0.049 0.000 0.903 54 N CB 0.188 38.641 38.487 -0.056 0.000 0.969 54 N HN 0.300 nan 8.380 nan 0.000 0.450 55 L N 1.105 122.301 121.223 -0.046 0.000 2.709 55 L HA 0.407 4.747 4.340 0.000 0.000 0.236 55 L C -2.356 174.478 176.870 -0.061 0.000 1.266 55 L CA -1.598 53.208 54.840 -0.057 0.000 0.987 55 L CB 0.917 42.930 42.059 -0.077 0.000 1.306 55 L HN -0.297 nan 8.230 nan 0.000 0.467 68 P HA -0.135 nan 4.420 nan 0.000 0.216 68 P C 1.304 178.481 177.300 -0.206 0.000 1.150 68 P CA 1.205 64.031 63.100 -0.457 0.000 0.843 68 P CB 0.474 31.373 31.700 -1.335 0.000 0.787 69 K N -0.550 119.774 120.400 -0.128 0.000 2.155 69 K HA 0.004 4.324 4.320 0.000 0.000 0.203 69 K C 1.907 178.513 176.600 0.011 0.000 1.052 69 K CA 1.839 58.127 56.287 0.001 0.000 0.948 69 K CB -0.341 32.177 32.500 0.030 0.000 0.728 69 K HN 0.293 nan 8.250 nan 0.000 0.448 70 S N -0.338 115.351 115.700 -0.018 0.000 2.520 70 S HA 0.021 4.491 4.470 0.000 0.000 0.219 70 S C 0.391 174.981 174.600 -0.017 0.000 1.028 70 S CA -0.380 57.814 58.200 -0.010 0.000 0.921 70 S CB 0.193 63.387 63.200 -0.009 0.000 0.844 70 S HN 0.026 nan 8.310 nan 0.000 0.495 71 D N 2.946 123.333 120.400 -0.021 0.000 2.312 71 D HA 0.222 4.862 4.640 0.000 0.000 0.252 71 D C -0.283 176.013 176.300 -0.007 0.000 1.150 71 D CA -0.115 53.881 54.000 -0.007 0.000 0.870 71 D CB 0.680 41.480 40.800 -0.001 0.000 1.153 71 D HN 0.262 nan 8.370 nan 0.000 0.457 72 R N 3.528 124.008 120.500 -0.033 0.000 2.368 72 R HA 0.353 4.693 4.340 0.000 0.000 0.302 72 R C -0.362 175.911 176.300 -0.044 0.000 1.002 72 R CA -0.736 55.290 56.100 -0.123 0.000 0.929 72 R CB 0.785 31.020 30.300 -0.108 0.000 1.073 72 R HN 0.453 nan 8.270 nan 0.000 0.464 73 Y N -0.787 119.558 120.300 0.075 0.000 2.631 73 Y HA 0.610 5.160 4.550 0.000 0.000 0.328 73 Y C -0.374 175.595 175.900 0.115 0.000 1.118 73 Y CA -1.516 56.632 58.100 0.081 0.000 1.206 73 Y CB 0.922 39.432 38.460 0.084 0.000 1.337 73 Y HN 0.087 nan 8.280 nan 0.000 0.515 74 K N 1.334 121.949 120.400 0.358 0.000 2.270 74 K HA 0.390 4.710 4.320 0.000 0.000 0.255 74 K C -1.625 175.199 176.600 0.374 0.000 0.936 74 K CA -0.668 55.765 56.287 0.243 0.000 0.809 74 K CB 2.010 34.575 32.500 0.109 0.000 1.131 74 K HN 0.956 nan 8.250 nan 0.000 0.427 75 Y N -0.893 119.521 120.300 0.190 0.000 2.597 75 Y HA 0.611 5.161 4.550 0.000 0.000 0.340 75 Y C -1.105 174.852 175.900 0.095 0.000 1.097 75 Y CA -1.244 56.946 58.100 0.150 0.000 1.037 75 Y CB 1.489 40.072 38.460 0.205 0.000 1.305 75 Y HN 0.515 nan 8.280 nan 0.000 0.463 76 K N 1.464 121.959 120.400 0.158 0.000 2.443 76 K HA 0.711 5.031 4.320 0.000 0.000 0.251 76 K C -1.257 175.444 176.600 0.169 0.000 0.972 76 K CA -1.306 55.003 56.287 0.038 0.000 0.833 76 K CB 2.233 34.748 32.500 0.025 0.000 1.317 76 K HN 0.622 nan 8.250 nan 0.000 0.441 77 R N 1.416 121.980 120.500 0.107 0.000 2.255 77 R HA 0.292 4.632 4.340 0.000 0.000 0.326 77 R C -0.792 175.549 176.300 0.069 0.000 0.986 77 R CA -0.909 55.264 56.100 0.122 0.000 0.847 77 R CB 1.423 31.789 30.300 0.110 0.000 1.111 77 R HN 0.424 nan 8.270 nan 0.000 0.452 78 V N 5.647 125.599 119.914 0.063 0.000 2.322 78 V HA 0.017 4.137 4.120 0.000 0.000 0.258 78 V C 0.736 176.851 176.094 0.036 0.000 1.074 78 V CA -0.821 61.504 62.300 0.041 0.000 0.909 78 V CB -0.034 31.810 31.823 0.035 0.000 1.090 78 V HN 0.897 nan 8.190 nan 0.000 0.486 79 N N 4.413 123.131 118.700 0.031 0.000 2.984 79 N HA -0.275 4.465 4.740 0.000 0.000 0.307 79 N C 0.944 176.471 175.510 0.028 0.000 1.085 79 N CA 0.815 53.881 53.050 0.027 0.000 0.820 79 N CB -0.512 37.987 38.487 0.019 0.000 0.977 79 N HN 1.075 nan 8.380 nan 0.000 0.615 80 G N 0.819 109.641 108.800 0.037 0.000 2.850 80 G HA2 -0.202 3.758 3.960 0.000 0.000 0.207 80 G HA3 -0.202 3.758 3.960 0.000 0.000 0.207 80 G C 0.198 175.122 174.900 0.040 0.000 1.302 80 G CA 0.459 45.580 45.100 0.035 0.000 0.832 80 G HN 1.361 nan 8.290 nan 0.000 0.543 81 A N 0.922 123.764 122.820 0.037 0.000 2.462 81 A HA 0.636 4.956 4.320 0.000 0.000 0.243 81 A C 0.367 177.986 177.584 0.059 0.000 1.076 81 A CA 0.269 52.327 52.037 0.035 0.000 0.773 81 A CB 0.082 19.097 19.000 0.026 0.000 1.010 81 A HN 0.860 nan 8.150 nan 0.000 0.493 82 I N 2.328 122.925 120.570 0.045 0.000 2.315 82 I HA 0.294 4.464 4.170 0.000 0.000 0.291 82 I C -0.696 175.458 176.117 0.061 0.000 1.006 82 I CA -0.345 60.995 61.300 0.068 0.000 1.265 82 I CB 1.473 39.456 38.000 -0.030 0.000 1.387 82 I HN 0.254 nan 8.210 nan 0.000 0.475 83 V N 6.108 126.095 119.914 0.123 0.000 2.407 83 V HA 0.227 4.347 4.120 0.000 0.000 0.291 83 V C -0.152 176.018 176.094 0.126 0.000 1.018 83 V CA -0.668 61.685 62.300 0.089 0.000 0.842 83 V CB 1.483 33.352 31.823 0.076 0.000 0.996 83 V HN 0.805 nan 8.190 nan 0.000 0.426 84 c N 4.776 123.413 118.600 0.063 0.000 2.576 84 c HA 0.329 4.899 4.570 0.000 0.000 0.401 84 c C 0.875 175.010 174.090 0.074 0.000 1.314 84 c CA -0.530 55.839 56.329 0.066 0.000 1.855 84 c CB -0.778 41.704 42.510 -0.046 0.000 2.537 84 c HN 0.826 nan 8.230 nan 0.000 0.578 85 E N 1.690 121.960 120.200 0.115 0.000 2.283 85 E HA 0.222 4.572 4.350 0.000 0.000 0.271 85 E C 0.064 176.705 176.600 0.067 0.000 1.031 85 E CA -0.536 55.914 56.400 0.083 0.000 0.868 85 E CB 1.018 30.771 29.700 0.088 0.000 1.094 85 E HN 0.567 nan 8.360 nan 0.000 0.401 89 T N -1.402 113.170 114.554 0.031 0.000 2.788 89 T HA 0.438 4.789 4.350 0.000 0.000 0.287 89 T C 1.692 176.398 174.700 0.010 0.000 1.007 89 T CA 1.052 63.162 62.100 0.016 0.000 1.005 89 T CB 1.353 70.229 68.868 0.014 0.000 1.012 89 T HN 1.151 nan 8.240 nan 0.000 0.530 90 S N -0.671 115.029 115.700 -0.001 0.000 2.370 90 S HA -0.156 4.314 4.470 0.000 0.000 0.226 90 S C 2.143 176.733 174.600 -0.016 0.000 1.033 90 S CA 1.452 59.646 58.200 -0.010 0.000 1.011 90 S CB -1.065 62.127 63.200 -0.014 0.000 0.852 90 S HN 0.785 nan 8.310 nan 0.000 0.457 91 c N 1.271 119.862 118.600 -0.014 0.000 2.432 91 c HA -0.003 4.567 4.570 0.000 0.000 0.277 91 c C 2.598 176.682 174.090 -0.010 0.000 1.249 91 c CA 0.991 57.306 56.329 -0.023 0.000 1.725 91 c CB -1.464 41.031 42.510 -0.026 0.000 2.028 91 c HN 0.697 nan 8.230 nan 0.000 0.477 92 E N 0.805 121.021 120.200 0.026 0.000 2.077 92 E HA -0.179 4.171 4.350 0.000 0.000 0.193 92 E C 1.847 178.457 176.600 0.017 0.000 0.989 92 E CA 1.157 57.608 56.400 0.084 0.000 0.800 92 E CB -0.176 29.598 29.700 0.124 0.000 0.746 92 E HN 0.598 nan 8.360 nan 0.000 0.452 93 N N 0.766 119.460 118.700 -0.010 0.000 2.084 93 N HA -0.131 4.609 4.740 0.000 0.000 0.190 93 N C 1.747 177.198 175.510 -0.098 0.000 1.030 93 N CA 1.118 54.138 53.050 -0.051 0.000 0.849 93 N CB -0.201 38.268 38.487 -0.029 0.000 1.012 93 N HN 0.097 nan 8.380 nan 0.000 0.423 94 R N 0.478 120.933 120.500 -0.076 0.000 2.092 94 R HA 0.136 4.476 4.340 0.000 0.000 0.231 94 R C 2.307 178.546 176.300 -0.102 0.000 1.119 94 R CA 0.647 56.698 56.100 -0.082 0.000 0.970 94 R CB -0.291 29.973 30.300 -0.060 0.000 0.864 94 R HN 0.228 nan 8.270 nan 0.000 0.440 95 I N -0.125 120.383 120.570 -0.102 0.000 2.226 95 I HA -0.368 3.802 4.170 0.000 0.000 0.245 95 I C 2.602 178.574 176.117 -0.242 0.000 1.100 95 I CA 1.019 62.267 61.300 -0.085 0.000 1.374 95 I CB -0.378 37.613 38.000 -0.015 0.000 1.057 95 I HN 0.333 nan 8.210 nan 0.000 0.413 96 c N 1.229 119.495 118.600 -0.558 0.000 2.413 96 c HA -0.158 4.412 4.570 0.000 0.000 0.276 96 c C 2.835 176.654 174.090 -0.450 0.000 1.248 96 c CA 1.177 56.916 56.329 -0.984 0.000 1.742 96 c CB -0.957 40.980 42.510 -0.956 0.000 2.017 96 c HN 0.444 nan 8.230 nan 0.000 0.481 97 E N -0.177 119.862 120.200 -0.268 0.000 2.106 97 E HA -0.153 4.197 4.350 0.000 0.000 0.192 97 E C 2.276 178.789 176.600 -0.145 0.000 0.984 97 E CA 1.443 57.739 56.400 -0.173 0.000 0.806 97 E CB -0.723 28.904 29.700 -0.121 0.000 0.750 97 E HN 0.757 nan 8.360 nan 0.000 0.458 98 c N 1.276 119.801 118.600 -0.125 0.000 2.429 98 c HA -0.117 4.453 4.570 0.000 0.000 0.277 98 c C 2.264 176.312 174.090 -0.071 0.000 1.262 98 c CA 0.644 56.914 56.329 -0.098 0.000 1.733 98 c CB -0.717 41.745 42.510 -0.079 0.000 2.010 98 c HN 0.389 nan 8.230 nan 0.000 0.483 99 D N 0.574 120.911 120.400 -0.106 0.000 2.117 99 D HA -0.124 4.516 4.640 0.000 0.000 0.198 99 D C 2.141 178.410 176.300 -0.051 0.000 0.982 99 D CA 1.042 54.953 54.000 -0.148 0.000 0.828 99 D CB -0.508 40.266 40.800 -0.045 0.000 0.967 99 D HN 0.536 nan 8.370 nan 0.000 0.464 100 K N 0.825 121.147 120.400 -0.130 0.000 2.032 100 K HA -0.154 4.166 4.320 0.000 0.000 0.209 100 K C 1.984 178.513 176.600 -0.119 0.000 1.048 100 K CA 1.520 57.728 56.287 -0.133 0.000 0.927 100 K CB -0.091 32.315 32.500 -0.156 0.000 0.712 100 K HN 0.038 nan 8.250 nan 0.000 0.441 101 A N 0.990 123.733 122.820 -0.128 0.000 1.902 101 A HA -0.084 4.236 4.320 0.000 0.000 0.217 101 A C 2.355 179.810 177.584 -0.215 0.000 1.181 101 A CA 1.863 53.816 52.037 -0.141 0.000 0.623 101 A CB -0.831 18.094 19.000 -0.124 0.000 0.818 101 A HN 0.526 nan 8.150 nan 0.000 0.443 102 A N -0.119 122.541 122.820 -0.266 0.000 1.902 102 A HA 0.165 4.485 4.320 0.000 0.000 0.217 102 A C 2.516 179.677 177.584 -0.705 0.000 1.181 102 A CA 2.097 53.799 52.037 -0.557 0.000 0.623 102 A CB -1.050 17.573 19.000 -0.628 0.000 0.818 102 A HN 1.070 nan 8.150 nan 0.000 0.443 103 A N -0.198 122.457 122.820 -0.274 0.000 1.902 103 A HA -0.093 4.227 4.320 0.000 0.000 0.217 103 A C 2.130 179.649 177.584 -0.109 0.000 1.181 103 A CA 1.575 53.536 52.037 -0.126 0.000 0.623 103 A CB -0.581 18.397 19.000 -0.036 0.000 0.818 103 A HN 0.502 nan 8.150 nan 0.000 0.443 104 I N -1.175 119.318 120.570 -0.129 0.000 2.252 104 I HA -0.266 3.904 4.170 0.000 0.000 0.245 104 I C 2.671 178.735 176.117 -0.088 0.000 1.102 104 I CA 1.108 62.359 61.300 -0.083 0.000 1.385 104 I CB -0.335 37.618 38.000 -0.078 0.000 1.064 104 I HN 0.549 nan 8.210 nan 0.000 0.414 105 c N 0.822 119.314 118.600 -0.181 0.000 2.429 105 c HA -0.216 4.354 4.570 0.000 0.000 0.277 105 c C 2.800 176.857 174.090 -0.055 0.000 1.262 105 c CA 0.721 56.952 56.329 -0.162 0.000 1.733 105 c CB -1.069 41.275 42.510 -0.276 0.000 2.010 105 c HN 0.418 nan 8.230 nan 0.000 0.483 106 F N 1.386 121.280 119.950 -0.094 0.000 2.095 106 F HA -0.036 4.491 4.527 0.000 0.000 0.298 106 F C 2.532 178.318 175.800 -0.024 0.000 1.104 106 F CA 1.903 59.847 58.000 -0.094 0.000 1.232 106 F CB -1.276 37.551 39.000 -0.288 0.000 0.987 106 F HN 0.179 nan 8.300 nan 0.000 0.475 107 R N 0.761 121.353 120.500 0.153 0.000 2.096 107 R HA -0.180 4.160 4.340 0.000 0.000 0.235 107 R C 2.098 178.440 176.300 0.070 0.000 1.127 107 R CA 1.642 57.794 56.100 0.087 0.000 0.968 107 R CB -0.804 29.522 30.300 0.043 0.000 0.861 107 R HN 0.399 nan 8.270 nan 0.000 0.440 108 Q N -0.529 119.303 119.800 0.054 0.000 2.291 108 Q HA -0.011 4.329 4.340 0.000 0.000 0.205 108 Q C 0.263 176.300 176.000 0.063 0.000 0.970 108 Q CA 1.196 57.024 55.803 0.042 0.000 0.876 108 Q CB 0.224 28.973 28.738 0.017 0.000 0.935 108 Q HN 0.374 nan 8.270 nan 0.000 0.455 109 N N -0.251 118.509 118.700 0.101 0.000 2.234 109 N HA 0.091 4.831 4.740 0.000 0.000 0.227 109 N C 0.818 176.421 175.510 0.155 0.000 1.151 109 N CA -0.008 53.114 53.050 0.121 0.000 0.865 109 N CB 0.580 39.147 38.487 0.133 0.000 1.066 109 N HN 0.270 nan 8.380 nan 0.000 0.515 110 L N 1.155 122.459 121.223 0.136 0.000 2.127 110 L HA -0.194 4.146 4.340 0.000 0.000 0.211 110 L C 1.988 178.933 176.870 0.125 0.000 1.089 110 L CA 1.344 56.259 54.840 0.126 0.000 0.757 110 L CB -0.310 41.787 42.059 0.063 0.000 0.899 110 L HN 0.379 nan 8.230 nan 0.000 0.434 111 N N -1.450 117.309 118.700 0.099 0.000 2.443 111 N HA -0.174 4.566 4.740 0.000 0.000 0.184 111 N C 1.189 176.765 175.510 0.110 0.000 1.037 111 N CA 1.370 54.473 53.050 0.087 0.000 0.896 111 N CB -0.196 38.328 38.487 0.063 0.000 0.959 111 N HN 0.306 nan 8.380 nan 0.000 0.442 112 T N -4.538 110.099 114.554 0.139 0.000 3.085 112 T HA 0.051 4.401 4.350 0.000 0.000 0.264 112 T C 0.035 174.858 174.700 0.206 0.000 1.019 112 T CA -0.764 61.424 62.100 0.147 0.000 0.910 112 T CB -0.611 68.328 68.868 0.118 0.000 1.059 112 T HN 0.263 nan 8.240 nan 0.000 0.542 113 Y N 2.830 123.191 120.300 0.101 0.000 2.717 113 Y HA 0.410 4.960 4.550 0.000 0.000 0.330 113 Y C 0.204 176.211 175.900 0.178 0.000 1.217 113 Y CA -0.154 58.017 58.100 0.119 0.000 1.506 113 Y CB 0.415 38.867 38.460 -0.013 0.000 1.268 113 Y HN 0.227 nan 8.280 nan 0.000 0.561 114 S N 4.315 120.036 115.700 0.035 0.000 2.561 114 S HA 0.435 4.905 4.470 0.000 0.000 0.303 114 S C 0.899 175.465 174.600 -0.057 0.000 1.110 114 S CA -0.214 58.019 58.200 0.056 0.000 1.034 114 S CB 0.930 64.141 63.200 0.019 0.000 1.010 114 S HN 1.067 nan 8.310 nan 0.000 0.482 115 G N 3.935 112.766 108.800 0.051 0.000 2.470 115 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 115 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 115 G C 1.246 176.086 174.900 -0.101 0.000 1.121 115 G CA 1.082 46.209 45.100 0.045 0.000 0.766 115 G HN 0.822 nan 8.290 nan 0.000 0.553 116 K N -0.795 119.469 120.400 -0.228 0.000 2.515 116 K HA -0.011 4.309 4.320 0.000 0.000 0.196 116 K C 1.181 177.525 176.600 -0.426 0.000 1.038 116 K CA 0.736 56.829 56.287 -0.323 0.000 0.967 116 K CB -0.235 32.017 32.500 -0.414 0.000 0.780 116 K HN 0.343 nan 8.250 nan 0.000 0.483 117 Y N 1.026 121.125 120.300 -0.335 0.000 2.458 117 Y HA 0.321 4.871 4.550 -0.000 0.000 0.256 117 Y C 0.632 176.212 175.900 -0.533 0.000 1.159 117 Y CA -0.572 57.160 58.100 -0.613 0.000 1.261 117 Y CB 0.098 37.758 38.460 -1.334 0.000 1.119 117 Y HN -0.040 nan 8.280 nan 0.000 0.524 118 M N 0.540 120.045 119.600 -0.159 0.000 2.243 118 M HA 0.087 4.567 4.480 0.000 0.000 0.341 118 M C 0.580 176.910 176.300 0.050 0.000 1.130 118 M CA 0.242 55.544 55.300 0.004 0.000 1.162 118 M CB 0.406 33.049 32.600 0.072 0.000 1.497 118 M HN 0.117 nan 8.290 nan 0.000 0.456 119 L N 1.255 122.528 121.223 0.083 0.000 3.742 119 L HA -0.272 4.068 4.340 0.000 0.000 0.431 119 L C -0.523 176.404 176.870 0.095 0.000 1.220 119 L CA 0.043 54.932 54.840 0.081 0.000 0.863 119 L CB -2.177 39.913 42.059 0.052 0.000 1.751 119 L HN 0.630 nan 8.230 nan 0.000 0.922 120 Y N 2.173 122.458 120.300 -0.025 0.000 2.544 120 Y HA 0.256 4.806 4.550 -0.000 0.000 0.330 120 Y C -1.308 174.590 175.900 -0.004 0.000 1.136 120 Y CA -1.764 56.320 58.100 -0.028 0.000 1.417 120 Y CB 0.613 39.044 38.460 -0.048 0.000 1.229 120 Y HN -0.003 nan 8.280 nan 0.000 0.532 121 P HA -0.018 nan 4.420 nan 0.000 0.267 121 P C -0.137 177.084 177.300 -0.132 0.000 1.205 121 P CA -0.082 62.934 63.100 -0.140 0.000 0.765 121 P CB 0.533 32.239 31.700 0.010 0.000 0.828 125 L N 1.202 121.901 121.223 -0.873 0.000 2.599 125 L HA 0.201 4.541 4.340 0.000 0.000 0.230 125 L C 0.139 176.922 176.870 -0.145 0.000 1.141 125 L CA 0.244 54.675 54.840 -0.681 0.000 0.877 125 L CB -0.125 41.412 42.059 -0.870 0.000 1.009 125 L HN 0.279 nan 8.230 nan 0.000 0.447 126 c N 1.958 120.521 118.600 -0.062 0.000 2.158 126 c HA 0.247 4.817 4.570 0.000 0.000 0.350 126 c C 0.698 174.790 174.090 0.003 0.000 1.064 126 c CA -0.780 55.560 56.329 0.019 0.000 1.507 126 c CB -0.968 41.546 42.510 0.007 0.000 1.934 126 c HN 0.100 nan 8.230 nan 0.000 0.479 127 K N 2.401 122.804 120.400 0.006 0.000 2.394 127 K HA 0.690 5.010 4.320 0.000 0.000 0.260 127 K C -0.020 176.594 176.600 0.022 0.000 0.967 127 K CA 0.301 56.596 56.287 0.014 0.000 0.855 127 K CB 1.466 33.970 32.500 0.006 0.000 1.101 127 K HN 0.930 nan 8.250 nan 0.000 0.433 128 G N 2.792 111.612 108.800 0.033 0.000 2.337 128 G HA2 0.138 4.098 3.960 0.000 0.000 0.298 128 G HA3 0.138 4.098 3.960 0.000 0.000 0.298 128 G C -1.985 172.946 174.900 0.051 0.000 1.335 128 G CA -0.843 44.276 45.100 0.032 0.000 0.875 128 G HN 0.466 nan 8.290 nan 0.000 0.579 129 E N -0.372 119.848 120.200 0.035 0.000 2.260 129 E HA 0.674 5.024 4.350 0.000 0.000 0.266 129 E C -1.321 175.288 176.600 0.015 0.000 0.887 129 E CA -0.895 55.533 56.400 0.047 0.000 0.777 129 E CB 2.865 32.587 29.700 0.037 0.000 1.205 129 E HN 0.458 nan 8.360 nan 0.000 0.414 130 L N 3.042 124.288 121.223 0.038 0.000 2.491 130 L HA 0.453 4.793 4.340 0.000 0.000 0.267 130 L C -0.773 176.193 176.870 0.160 0.000 0.971 130 L CA -0.677 54.135 54.840 -0.046 0.000 0.857 130 L CB 1.838 43.651 42.059 -0.411 0.000 1.226 130 L HN 0.562 nan 8.230 nan 0.000 0.408 133 c N 0.000 118.697 118.600 0.162 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.358 56.329 0.048 0.000 1.963 133 c CB 0.000 42.442 42.510 -0.114 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568