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 1pp2_1_L DATA FIRST_RESID 1 DATA SEQUENCE SLVQFETLIM KIAGXRSGLL WYSAYGcYcG WGGHGLPQDA TDRccFVHDc DATA SEQUENCE cYGKATXXDX cXXXXXNPKT VSYTYSEENG EIIcGGXDDP cGTQIcEcDK DATA SEQUENCE AAAIcFRDNI PSYDNKYWLF PPXKDcREEP EPc 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 0.000 174.699 174.600 0.165 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 2 L N 2.591 123.937 121.223 0.205 0.000 2.005 2 L HA 0.063 4.403 4.340 0.000 0.000 0.207 2 L C 2.148 179.174 176.870 0.260 0.000 1.072 2 L CA 2.109 57.147 54.840 0.330 0.000 0.744 2 L CB -0.679 41.553 42.059 0.288 0.000 0.895 2 L HN 0.636 nan 8.230 nan 0.000 0.433 3 V N -0.177 119.826 119.914 0.148 0.000 2.277 3 V HA -0.429 3.691 4.120 0.000 0.000 0.253 3 V C 2.625 178.790 176.094 0.118 0.000 1.067 3 V CA 2.396 64.759 62.300 0.105 0.000 1.047 3 V CB -0.760 31.097 31.823 0.057 0.000 0.649 3 V HN 0.605 nan 8.190 nan 0.000 0.447 4 Q N -1.620 118.240 119.800 0.100 0.000 2.167 4 Q HA -0.176 4.165 4.340 0.000 0.000 0.202 4 Q C 2.071 178.246 176.000 0.292 0.000 0.970 4 Q CA 1.927 57.801 55.803 0.118 0.000 0.855 4 Q CB -0.189 28.406 28.738 -0.238 0.000 0.911 4 Q HN 0.774 nan 8.270 nan 0.000 0.438 5 F N 1.268 121.324 119.950 0.176 0.000 2.098 5 F HA -0.176 4.351 4.527 0.000 0.000 0.294 5 F C 1.888 177.783 175.800 0.158 0.000 1.107 5 F CA 1.180 59.305 58.000 0.208 0.000 1.234 5 F CB 0.265 39.427 39.000 0.270 0.000 1.002 5 F HN 0.001 nan 8.300 nan 0.000 0.472 6 E N -0.325 119.864 120.200 -0.018 0.000 2.031 6 E HA -0.261 4.089 4.350 0.000 0.000 0.193 6 E C 2.147 178.737 176.600 -0.016 0.000 0.994 6 E CA 1.974 58.315 56.400 -0.099 0.000 0.800 6 E CB -0.528 29.175 29.700 0.004 0.000 0.752 6 E HN 0.445 nan 8.360 nan 0.000 0.447 7 T N 0.202 114.791 114.554 0.060 0.000 2.849 7 T HA -0.149 4.202 4.350 0.000 0.000 0.270 7 T C 1.752 176.495 174.700 0.073 0.000 1.066 7 T CA 0.774 62.925 62.100 0.084 0.000 1.130 7 T CB -0.071 68.879 68.868 0.136 0.000 0.864 7 T HN -0.036 nan 8.240 nan 0.000 0.481 8 L N 0.401 121.660 121.223 0.060 0.000 2.131 8 L HA 0.360 4.700 4.340 0.000 0.000 0.206 8 L C 2.367 179.231 176.870 -0.009 0.000 1.087 8 L CA 1.015 55.851 54.840 -0.007 0.000 0.767 8 L CB -0.723 41.315 42.059 -0.034 0.000 0.917 8 L HN 0.388 nan 8.230 nan 0.000 0.441 9 I N -1.322 119.230 120.570 -0.031 0.000 2.127 9 I HA -0.380 3.791 4.170 0.000 0.000 0.241 9 I C 2.497 178.612 176.117 -0.005 0.000 1.075 9 I CA 1.644 62.931 61.300 -0.020 0.000 1.334 9 I CB -0.301 37.632 38.000 -0.112 0.000 1.040 9 I HN 0.291 nan 8.210 nan 0.000 0.405 10 M N 1.107 120.703 119.600 -0.005 0.000 2.086 10 M HA -0.236 4.244 4.480 0.000 0.000 0.261 10 M C 2.307 178.602 176.300 -0.007 0.000 1.067 10 M CA 1.884 57.180 55.300 -0.007 0.000 1.116 10 M CB -0.365 32.242 32.600 0.012 0.000 1.348 10 M HN -0.003 nan 8.290 nan 0.000 0.407 11 K N 0.091 120.497 120.400 0.009 0.000 2.009 11 K HA -0.181 4.139 4.320 0.000 0.000 0.210 11 K C 1.740 178.337 176.600 -0.005 0.000 1.049 11 K CA 2.174 58.470 56.287 0.014 0.000 0.929 11 K CB -0.332 32.193 32.500 0.041 0.000 0.714 11 K HN 0.512 nan 8.250 nan 0.000 0.440 12 I N -0.029 120.534 120.570 -0.013 0.000 2.494 12 I HA -0.064 4.106 4.170 0.000 0.000 0.250 12 I C 2.295 178.399 176.117 -0.022 0.000 1.112 12 I CA 0.786 62.075 61.300 -0.018 0.000 1.438 12 I CB -0.029 37.959 38.000 -0.021 0.000 1.111 12 I HN 0.193 nan 8.210 nan 0.000 0.431 13 A N 0.489 123.297 122.820 -0.020 0.000 2.095 13 A HA 0.446 4.766 4.320 0.000 0.000 0.212 13 A C 1.376 178.895 177.584 -0.108 0.000 1.162 13 A CA 0.684 52.698 52.037 -0.039 0.000 0.753 13 A CB -0.501 18.510 19.000 0.019 0.000 0.840 13 A HN 0.462 nan 8.150 nan 0.000 0.468 17 S N -0.126 115.651 115.700 0.128 0.000 2.548 17 S HA 0.293 4.763 4.470 0.000 0.000 0.277 17 S C 1.262 175.996 174.600 0.222 0.000 1.315 17 S CA 0.335 58.645 58.200 0.183 0.000 1.050 17 S CB 1.033 64.355 63.200 0.203 0.000 0.918 17 S HN 0.697 nan 8.310 nan 0.000 0.497 18 G N 3.977 112.876 108.800 0.166 0.000 2.404 18 G HA2 -0.121 3.839 3.960 0.000 0.000 0.215 18 G HA3 -0.121 3.839 3.960 0.000 0.000 0.215 18 G C 1.265 176.314 174.900 0.249 0.000 1.174 18 G CA 0.875 46.110 45.100 0.225 0.000 0.780 18 G HN 0.709 nan 8.290 nan 0.000 0.537 19 L N -0.021 121.312 121.223 0.183 0.000 1.990 19 L HA -0.034 4.306 4.340 0.000 0.000 0.213 19 L C 2.346 179.359 176.870 0.239 0.000 1.072 19 L CA 1.760 56.716 54.840 0.194 0.000 0.755 19 L CB -0.461 41.679 42.059 0.135 0.000 0.889 19 L HN 0.129 nan 8.230 nan 0.000 0.432 20 L N -2.367 118.925 121.223 0.114 0.000 2.375 20 L HA 0.003 4.343 4.340 0.000 0.000 0.215 20 L C 1.597 178.114 176.870 -0.589 0.000 1.108 20 L CA 1.247 56.006 54.840 -0.134 0.000 0.830 20 L CB -0.753 41.138 42.059 -0.279 0.000 0.959 20 L HN 0.395 nan 8.230 nan 0.000 0.457 21 W N -3.427 117.655 121.300 -0.363 0.000 2.901 21 W HA 0.102 4.762 4.660 0.000 0.000 0.281 21 W C 1.024 177.167 176.519 -0.626 0.000 1.167 21 W CA 0.026 56.885 57.345 -0.811 0.000 1.506 21 W CB 0.404 29.270 29.460 -0.989 0.000 0.985 21 W HN -0.042 nan 8.180 nan 0.000 0.590 22 Y N -0.996 119.573 120.300 0.448 0.000 2.729 22 Y HA 0.065 4.615 4.550 0.000 0.000 0.266 22 Y C 2.096 178.273 175.900 0.462 0.000 1.064 22 Y CA -0.105 58.268 58.100 0.455 0.000 1.251 22 Y CB -0.385 38.041 38.460 -0.057 0.000 1.379 22 Y HN -0.149 nan 8.280 nan 0.000 0.569 23 S N -0.135 115.904 115.700 0.565 0.000 2.453 23 S HA 0.181 4.651 4.470 0.000 0.000 0.231 23 S C 1.353 176.075 174.600 0.204 0.000 1.005 23 S CA 0.748 59.158 58.200 0.350 0.000 0.949 23 S CB 0.060 63.423 63.200 0.271 0.000 0.774 23 S HN 0.223 nan 8.310 nan 0.000 0.510 24 A N -0.161 122.691 122.820 0.052 0.000 2.806 24 A HA 0.498 4.819 4.320 0.000 0.000 0.266 24 A C -0.681 176.797 177.584 -0.176 0.000 0.926 24 A CA -0.566 51.329 52.037 -0.237 0.000 1.068 24 A CB -0.156 18.516 19.000 -0.547 0.000 1.189 24 A HN 0.471 nan 8.150 nan 0.000 0.481 25 Y N 1.031 121.423 120.300 0.154 0.000 2.341 25 Y HA 0.456 5.007 4.550 0.001 0.000 0.340 25 Y C 1.095 177.126 175.900 0.220 0.000 0.997 25 Y CA 0.864 59.142 58.100 0.297 0.000 1.149 25 Y CB 0.659 39.404 38.460 0.476 0.000 1.171 25 Y HN 0.976 nan 8.280 nan 0.000 0.494 26 G N 3.118 111.789 108.800 -0.216 0.000 2.601 26 G HA2 -0.322 3.638 3.960 0.000 0.000 0.261 26 G HA3 -0.322 3.638 3.960 0.000 0.000 0.261 26 G C 0.720 175.692 174.900 0.121 0.000 1.289 26 G CA -0.155 44.833 45.100 -0.187 0.000 0.920 26 G HN 0.815 nan 8.290 nan 0.000 0.571 27 c N -0.881 117.810 118.600 0.150 0.000 2.562 27 c HA 0.371 4.941 4.570 0.000 0.000 0.266 27 c C 1.786 175.836 174.090 -0.067 0.000 1.382 27 c CA 1.351 57.740 56.329 0.101 0.000 1.742 27 c CB -1.333 41.189 42.510 0.021 0.000 1.812 27 c HN 0.485 nan 8.230 nan 0.000 0.559 28 Y N -2.777 117.667 120.300 0.240 0.000 2.425 28 Y HA 0.125 4.676 4.550 0.000 0.000 0.261 28 Y C 2.262 178.326 175.900 0.273 0.000 1.084 28 Y CA -0.046 58.212 58.100 0.263 0.000 1.248 28 Y CB -0.432 38.201 38.460 0.288 0.000 1.270 28 Y HN 0.211 nan 8.280 nan 0.000 0.524 29 c N 0.075 118.932 118.600 0.429 0.000 2.435 29 c HA 0.068 4.639 4.570 0.000 0.000 0.279 29 c C 2.240 176.539 174.090 0.350 0.000 1.321 29 c CA 1.186 57.768 56.329 0.422 0.000 1.752 29 c CB -1.318 41.496 42.510 0.506 0.000 1.959 29 c HN 0.638 nan 8.230 nan 0.000 0.500 30 G N -1.547 107.432 108.800 0.298 0.000 3.137 30 G HA2 0.121 4.081 3.960 0.000 0.000 0.163 30 G HA3 0.121 4.081 3.960 0.000 0.000 0.163 30 G C 0.958 176.042 174.900 0.307 0.000 1.602 30 G CA 0.121 45.388 45.100 0.278 0.000 1.067 30 G HN 0.420 nan 8.290 nan 0.000 0.568 31 W N 1.261 122.619 121.300 0.097 0.000 2.285 31 W HA -0.054 4.606 4.660 0.000 0.000 0.333 31 W C 1.346 177.895 176.519 0.049 0.000 1.290 31 W CA 3.557 60.950 57.345 0.080 0.000 1.234 31 W CB -0.864 28.649 29.460 0.088 0.000 1.154 31 W HN 1.026 nan 8.180 nan 0.000 0.463 32 G N -1.396 107.608 108.800 0.339 0.000 2.660 32 G HA2 0.171 4.131 3.960 0.000 0.000 0.215 32 G HA3 0.171 4.131 3.960 0.000 0.000 0.215 32 G C 0.581 175.389 174.900 -0.154 0.000 1.345 32 G CA 1.178 46.317 45.100 0.064 0.000 0.877 32 G HN 1.454 nan 8.290 nan 0.000 0.549 33 G N -2.428 106.258 108.800 -0.189 0.000 2.217 33 G HA2 0.185 4.145 3.960 0.000 0.000 0.246 33 G HA3 0.185 4.145 3.960 0.000 0.000 0.246 33 G C 0.228 174.855 174.900 -0.456 0.000 0.990 33 G CA 1.517 46.404 45.100 -0.356 0.000 0.627 33 G HN 2.434 nan 8.290 nan 0.000 0.522 34 H N -1.570 117.488 119.070 -0.021 0.000 2.981 34 H HA 0.660 5.216 4.556 0.000 0.000 0.327 34 H C 0.491 175.718 175.328 -0.168 0.000 1.342 34 H CA -0.018 56.024 56.048 -0.011 0.000 1.123 34 H CB 1.136 30.889 29.762 -0.015 0.000 1.851 34 H HN 1.702 nan 8.280 nan 0.000 0.531 35 G N -0.483 108.420 108.800 0.172 0.000 2.655 35 G HA2 -0.010 3.951 3.960 0.000 0.000 0.680 35 G HA3 -0.010 3.951 3.960 0.000 0.000 0.680 35 G C -1.672 173.380 174.900 0.252 0.000 1.302 35 G CA -0.821 44.356 45.100 0.129 0.000 0.872 35 G HN 0.551 nan 8.290 nan 0.000 0.540 36 L N 1.391 122.735 121.223 0.202 0.000 2.307 36 L HA 0.516 4.856 4.340 0.000 0.000 0.284 36 L C -1.936 175.023 176.870 0.148 0.000 1.023 36 L CA -1.828 53.091 54.840 0.132 0.000 0.810 36 L CB 2.237 44.328 42.059 0.053 0.000 1.231 36 L HN 0.356 nan 8.230 nan 0.000 0.423 37 P HA -0.054 nan 4.420 nan 0.000 0.256 37 P C -0.086 177.152 177.300 -0.103 0.000 1.173 37 P CA 0.099 63.182 63.100 -0.028 0.000 0.768 37 P CB 0.395 31.943 31.700 -0.254 0.000 0.758 38 Q N 2.064 121.748 119.800 -0.192 0.000 2.297 38 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 38 Q C 0.601 176.326 176.000 -0.458 0.000 0.962 38 Q CA 1.475 56.980 55.803 -0.496 0.000 0.879 38 Q CB -0.082 27.983 28.738 -1.122 0.000 0.947 38 Q HN 0.666 nan 8.270 nan 0.000 0.462 39 D N -3.540 116.713 120.400 -0.245 0.000 3.010 39 D HA 0.191 4.831 4.640 0.000 0.000 0.353 39 D C 0.370 176.681 176.300 0.018 0.000 1.415 39 D CA 0.123 54.072 54.000 -0.085 0.000 0.864 39 D CB -0.310 40.475 40.800 -0.025 0.000 1.445 39 D HN -0.163 nan 8.370 nan 0.000 0.516 40 A N 0.061 122.926 122.820 0.075 0.000 1.841 40 A HA -0.085 4.235 4.320 0.000 0.000 0.216 40 A C 2.018 179.686 177.584 0.140 0.000 1.199 40 A CA 3.246 55.337 52.037 0.091 0.000 0.621 40 A CB -1.673 17.383 19.000 0.094 0.000 0.835 40 A HN 0.641 nan 8.150 nan 0.000 0.445 41 T N -0.095 114.580 114.554 0.202 0.000 2.737 41 T HA -0.187 4.163 4.350 0.000 0.000 0.269 41 T C 1.663 176.567 174.700 0.340 0.000 1.040 41 T CA 1.807 64.065 62.100 0.264 0.000 1.142 41 T CB -0.451 68.487 68.868 0.116 0.000 0.861 41 T HN 0.563 nan 8.240 nan 0.000 0.456 42 D N 0.599 121.197 120.400 0.330 0.000 2.178 42 D HA -0.032 4.608 4.640 0.000 0.000 0.202 42 D C 2.303 178.730 176.300 0.212 0.000 0.974 42 D CA 0.853 55.039 54.000 0.310 0.000 0.841 42 D CB -0.010 40.879 40.800 0.148 0.000 0.953 42 D HN 0.301 nan 8.370 nan 0.000 0.478 43 R N -0.660 119.911 120.500 0.118 0.000 2.090 43 R HA 0.026 4.366 4.340 0.000 0.000 0.228 43 R C 2.648 179.009 176.300 0.102 0.000 1.110 43 R CA 0.871 57.010 56.100 0.065 0.000 0.973 43 R CB -0.668 29.640 30.300 0.014 0.000 0.869 43 R HN 0.201 nan 8.270 nan 0.000 0.440 44 c N -0.001 118.655 118.600 0.093 0.000 2.391 44 c HA -0.239 4.331 4.570 0.000 0.000 0.276 44 c C 2.854 176.913 174.090 -0.051 0.000 1.217 44 c CA 0.582 56.899 56.329 -0.020 0.000 1.766 44 c CB -0.848 41.652 42.510 -0.016 0.000 2.046 44 c HN 0.654 nan 8.230 nan 0.000 0.475 45 c N -0.616 118.052 118.600 0.113 0.000 2.453 45 c HA -0.104 4.466 4.570 0.000 0.000 0.277 45 c C 2.401 176.581 174.090 0.151 0.000 1.262 45 c CA 1.230 57.676 56.329 0.194 0.000 1.718 45 c CB -1.552 41.192 42.510 0.390 0.000 2.031 45 c HN 0.694 nan 8.230 nan 0.000 0.480 46 F N 1.652 121.563 119.950 -0.065 0.000 2.075 46 F HA -0.142 4.385 4.527 0.000 0.000 0.297 46 F C 2.418 178.131 175.800 -0.144 0.000 1.113 46 F CA 2.149 60.002 58.000 -0.246 0.000 1.218 46 F CB -0.703 37.916 39.000 -0.635 0.000 0.984 46 F HN 0.104 nan 8.300 nan 0.000 0.472 47 V N 0.287 120.142 119.914 -0.098 0.000 2.469 47 V HA -0.314 3.806 4.120 0.000 0.000 0.251 47 V C 2.436 178.422 176.094 -0.181 0.000 1.064 47 V CA 2.638 64.852 62.300 -0.143 0.000 1.066 47 V CB -1.135 30.660 31.823 -0.047 0.000 0.667 47 V HN 0.683 nan 8.190 nan 0.000 0.461 48 H N -0.272 118.627 119.070 -0.284 0.000 2.363 48 H HA -0.122 4.434 4.556 0.000 0.000 0.301 48 H C 2.082 177.117 175.328 -0.488 0.000 1.074 48 H CA 1.868 57.674 56.048 -0.403 0.000 1.354 48 H CB -0.002 29.488 29.762 -0.452 0.000 1.397 48 H HN 0.506 nan 8.280 nan 0.000 0.516 49 D N 0.166 120.343 120.400 -0.372 0.000 2.144 49 D HA -0.121 4.519 4.640 0.000 0.000 0.200 49 D C 2.386 178.517 176.300 -0.282 0.000 0.978 49 D CA 0.846 54.638 54.000 -0.346 0.000 0.833 49 D CB -0.309 40.381 40.800 -0.183 0.000 0.961 49 D HN 0.387 nan 8.370 nan 0.000 0.470 50 c N 0.470 118.854 118.600 -0.360 0.000 2.425 50 c HA -0.140 4.430 4.570 0.000 0.000 0.277 50 c C 3.047 177.020 174.090 -0.194 0.000 1.280 50 c CA 0.222 56.361 56.329 -0.318 0.000 1.744 50 c CB -0.958 41.313 42.510 -0.398 0.000 1.989 50 c HN 0.518 nan 8.230 nan 0.000 0.491 51 c N -0.790 117.700 118.600 -0.183 0.000 2.500 51 c HA -0.043 4.527 4.570 0.000 0.000 0.279 51 c C 2.591 176.664 174.090 -0.028 0.000 1.288 51 c CA 0.781 57.044 56.329 -0.109 0.000 1.710 51 c CB -1.554 40.879 42.510 -0.127 0.000 2.052 51 c HN 0.626 nan 8.230 nan 0.000 0.488 52 Y N 1.852 121.966 120.300 -0.311 0.000 2.256 52 Y HA -0.003 4.547 4.550 0.000 0.000 0.288 52 Y C 2.679 178.466 175.900 -0.189 0.000 1.155 52 Y CA 1.564 59.497 58.100 -0.278 0.000 1.203 52 Y CB -1.238 37.009 38.460 -0.356 0.000 0.980 52 Y HN 0.456 nan 8.280 nan 0.000 0.530 53 G N -0.840 107.950 108.800 -0.016 0.000 2.432 53 G HA2 -0.252 3.709 3.960 0.000 0.000 0.219 53 G HA3 -0.252 3.709 3.960 0.000 0.000 0.219 53 G C 1.598 176.460 174.900 -0.063 0.000 1.135 53 G CA 0.744 45.810 45.100 -0.057 0.000 0.767 53 G HN 0.224 nan 8.290 nan 0.000 0.550 54 K N 0.448 120.808 120.400 -0.067 0.000 2.458 54 K HA 0.461 4.781 4.320 0.000 0.000 0.194 54 K C 0.648 177.207 176.600 -0.069 0.000 1.024 54 K CA 0.132 56.381 56.287 -0.064 0.000 1.108 54 K CB 0.587 33.049 32.500 -0.064 0.000 0.846 54 K HN 0.288 nan 8.250 nan 0.000 0.518 55 A N 0.547 123.316 122.820 -0.084 0.000 2.305 55 A HA 0.601 4.922 4.320 0.000 0.000 0.322 55 A C 0.125 177.659 177.584 -0.084 0.000 1.187 55 A CA -0.462 51.516 52.037 -0.098 0.000 0.825 55 A CB 0.552 19.466 19.000 -0.145 0.000 1.164 55 A HN 0.243 nan 8.150 nan 0.000 0.498 68 P HA -0.101 nan 4.420 nan 0.000 0.220 68 P C 0.791 177.950 177.300 -0.234 0.000 1.144 68 P CA 1.308 64.149 63.100 -0.431 0.000 0.800 68 P CB 0.497 31.695 31.700 -0.837 0.000 0.772 69 K N -1.527 118.824 120.400 -0.082 0.000 2.354 69 K HA 0.037 4.358 4.320 0.000 0.000 0.194 69 K C 1.660 178.272 176.600 0.020 0.000 1.045 69 K CA 1.036 57.337 56.287 0.023 0.000 1.026 69 K CB -0.010 32.523 32.500 0.056 0.000 0.866 69 K HN 0.121 nan 8.250 nan 0.000 0.530 70 T N -3.001 111.549 114.554 -0.007 0.000 3.000 70 T HA 0.171 4.521 4.350 0.000 0.000 0.248 70 T C 0.578 175.269 174.700 -0.015 0.000 1.034 70 T CA -0.312 61.785 62.100 -0.005 0.000 1.060 70 T CB 0.042 68.907 68.868 -0.005 0.000 0.983 70 T HN -0.122 nan 8.240 nan 0.000 0.482 71 V N 4.192 124.095 119.914 -0.019 0.000 2.644 71 V HA 0.355 4.475 4.120 0.000 0.000 0.305 71 V C 0.320 176.416 176.094 0.003 0.000 1.053 71 V CA 0.358 62.660 62.300 0.002 0.000 1.186 71 V CB 0.375 32.201 31.823 0.004 0.000 0.895 71 V HN 0.832 nan 8.190 nan 0.000 0.490 72 S N 7.153 122.847 115.700 -0.010 0.000 2.482 72 S HA 0.794 5.264 4.470 0.000 0.000 0.303 72 S C -0.873 173.735 174.600 0.014 0.000 1.091 72 S CA -0.708 57.431 58.200 -0.101 0.000 1.057 72 S CB 1.634 64.779 63.200 -0.091 0.000 1.031 72 S HN 0.780 nan 8.310 nan 0.000 0.485 73 Y N -0.544 119.784 120.300 0.047 0.000 2.693 73 Y HA 0.886 5.436 4.550 0.000 0.000 0.331 73 Y C -0.143 175.784 175.900 0.045 0.000 1.092 73 Y CA -1.039 57.093 58.100 0.052 0.000 1.131 73 Y CB 0.944 39.449 38.460 0.076 0.000 1.318 73 Y HN 0.745 nan 8.280 nan 0.000 0.510 74 T N -0.613 114.128 114.554 0.313 0.000 2.887 74 T HA 0.727 5.077 4.350 0.000 0.000 0.288 74 T C -1.384 173.468 174.700 0.252 0.000 1.021 74 T CA -0.621 61.557 62.100 0.129 0.000 1.000 74 T CB 1.401 70.297 68.868 0.046 0.000 1.034 74 T HN 0.974 nan 8.240 nan 0.000 0.467 75 Y N -0.983 119.415 120.300 0.163 0.000 2.588 75 Y HA 0.846 5.397 4.550 0.000 0.000 0.343 75 Y C -0.724 175.224 175.900 0.079 0.000 1.065 75 Y CA -1.160 57.013 58.100 0.121 0.000 1.038 75 Y CB 1.318 39.873 38.460 0.159 0.000 1.297 75 Y HN 0.735 nan 8.280 nan 0.000 0.467 76 S N 0.491 116.339 115.700 0.247 0.000 2.632 76 S HA 0.582 5.052 4.470 0.000 0.000 0.289 76 S C -1.555 173.158 174.600 0.189 0.000 1.115 76 S CA -0.882 57.403 58.200 0.141 0.000 0.889 76 S CB 2.000 65.247 63.200 0.079 0.000 1.116 76 S HN 0.804 nan 8.310 nan 0.000 0.486 77 E N 1.044 121.326 120.200 0.136 0.000 2.256 77 E HA 0.564 4.915 4.350 0.000 0.000 0.268 77 E C -1.561 175.081 176.600 0.070 0.000 0.877 77 E CA -0.674 55.797 56.400 0.117 0.000 0.757 77 E CB 1.230 31.007 29.700 0.128 0.000 1.183 77 E HN 0.562 nan 8.360 nan 0.000 0.418 78 E N 3.770 123.999 120.200 0.049 0.000 2.367 78 E HA 0.268 4.618 4.350 0.000 0.000 0.292 78 E C -0.980 175.634 176.600 0.024 0.000 0.900 78 E CA -0.976 55.445 56.400 0.034 0.000 0.807 78 E CB 0.620 30.338 29.700 0.030 0.000 1.337 78 E HN 0.742 nan 8.360 nan 0.000 0.394 79 N N 1.963 120.675 118.700 0.020 0.000 2.825 79 N HA -0.150 4.591 4.740 0.000 0.000 0.253 79 N C 0.593 176.112 175.510 0.014 0.000 1.097 79 N CA 1.196 54.255 53.050 0.014 0.000 0.673 79 N CB -1.049 37.444 38.487 0.010 0.000 0.923 79 N HN 1.200 nan 8.380 nan 0.000 0.561 80 G N 0.296 109.106 108.800 0.017 0.000 2.258 80 G HA2 -0.338 3.622 3.960 0.000 0.000 0.274 80 G HA3 -0.338 3.622 3.960 0.000 0.000 0.274 80 G C -0.200 174.708 174.900 0.012 0.000 1.021 80 G CA 0.913 46.022 45.100 0.015 0.000 0.798 80 G HN 0.829 nan 8.290 nan 0.000 0.507 81 E N -0.638 119.572 120.200 0.018 0.000 2.234 81 E HA 0.606 4.957 4.350 0.000 0.000 0.266 81 E C -0.488 176.127 176.600 0.025 0.000 0.877 81 E CA -1.251 55.157 56.400 0.013 0.000 0.758 81 E CB 0.972 30.677 29.700 0.009 0.000 1.170 81 E HN 0.056 nan 8.360 nan 0.000 0.415 82 I N 4.446 125.023 120.570 0.012 0.000 2.395 82 I HA 0.212 4.382 4.170 0.000 0.000 0.289 82 I C -0.499 175.636 176.117 0.030 0.000 1.023 82 I CA -0.113 61.202 61.300 0.025 0.000 1.350 82 I CB 1.100 39.066 38.000 -0.056 0.000 1.409 82 I HN 0.503 nan 8.210 nan 0.000 0.507 83 I N 6.568 127.189 120.570 0.084 0.000 2.382 83 I HA 0.265 4.435 4.170 0.000 0.000 0.285 83 I C -0.316 175.857 176.117 0.093 0.000 1.007 83 I CA -0.091 61.247 61.300 0.064 0.000 1.142 83 I CB 1.038 39.070 38.000 0.052 0.000 1.289 83 I HN 0.491 nan 8.210 nan 0.000 0.453 84 c N 4.481 123.104 118.600 0.039 0.000 2.689 84 c HA 0.727 5.297 4.570 0.000 0.000 0.409 84 c C 1.197 175.306 174.090 0.032 0.000 1.293 84 c CA 0.242 56.583 56.329 0.020 0.000 2.136 84 c CB -0.466 41.985 42.510 -0.097 0.000 2.719 84 c HN 1.020 nan 8.230 nan 0.000 0.644 85 G N -0.186 108.644 108.800 0.049 0.000 2.510 85 G HA2 0.739 4.699 3.960 0.000 0.000 0.277 85 G HA3 0.739 4.699 3.960 0.000 0.000 0.277 85 G C -0.529 174.407 174.900 0.060 0.000 1.223 85 G CA 0.485 45.612 45.100 0.045 0.000 0.887 85 G HN 1.865 nan 8.290 nan 0.000 0.485 89 D N 1.354 121.767 120.400 0.021 0.000 2.473 89 D HA 0.196 4.836 4.640 0.000 0.000 0.253 89 D C -1.723 174.579 176.300 0.003 0.000 1.233 89 D CA -1.702 52.305 54.000 0.012 0.000 0.908 89 D CB 2.787 43.598 40.800 0.019 0.000 1.170 89 D HN -0.210 nan 8.370 nan 0.000 0.558 90 P HA -0.107 nan 4.420 nan 0.000 0.218 90 P C 1.669 178.947 177.300 -0.037 0.000 1.148 90 P CA 0.504 63.590 63.100 -0.023 0.000 0.822 90 P CB 0.314 32.000 31.700 -0.022 0.000 0.784 91 c N -0.349 118.229 118.600 -0.036 0.000 2.450 91 c HA 0.116 4.686 4.570 0.000 0.000 0.279 91 c C 3.023 177.080 174.090 -0.055 0.000 1.335 91 c CA 1.377 57.675 56.329 -0.053 0.000 1.749 91 c CB -1.954 40.526 42.510 -0.051 0.000 1.963 91 c HN 0.276 nan 8.230 nan 0.000 0.501 92 G N -0.565 108.225 108.800 -0.017 0.000 2.396 92 G HA2 -0.082 3.879 3.960 0.000 0.000 0.214 92 G HA3 -0.082 3.879 3.960 0.000 0.000 0.214 92 G C 1.752 176.616 174.900 -0.060 0.000 1.166 92 G CA 1.384 46.507 45.100 0.038 0.000 0.793 92 G HN 0.488 nan 8.290 nan 0.000 0.533 93 T N 0.530 115.048 114.554 -0.060 0.000 2.699 93 T HA -0.218 4.132 4.350 0.000 0.000 0.268 93 T C 2.256 176.847 174.700 -0.182 0.000 1.036 93 T CA 1.725 63.755 62.100 -0.117 0.000 1.147 93 T CB -0.224 68.611 68.868 -0.055 0.000 0.862 93 T HN 0.426 nan 8.240 nan 0.000 0.446 94 Q N -0.017 119.701 119.800 -0.137 0.000 2.167 94 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 94 Q C 2.211 178.116 176.000 -0.158 0.000 0.970 94 Q CA 1.155 56.882 55.803 -0.127 0.000 0.855 94 Q CB -0.163 28.518 28.738 -0.096 0.000 0.911 94 Q HN 0.541 nan 8.270 nan 0.000 0.438 95 I N -0.229 120.224 120.570 -0.195 0.000 2.584 95 I HA -0.208 3.962 4.170 0.000 0.000 0.255 95 I C 2.585 178.548 176.117 -0.256 0.000 1.145 95 I CA 0.111 61.287 61.300 -0.205 0.000 1.462 95 I CB -0.115 37.723 38.000 -0.269 0.000 1.102 95 I HN 0.418 nan 8.210 nan 0.000 0.433 96 c N 1.093 119.302 118.600 -0.651 0.000 2.432 96 c HA -0.171 4.400 4.570 0.000 0.000 0.277 96 c C 2.749 176.602 174.090 -0.394 0.000 1.249 96 c CA 1.288 56.980 56.329 -1.060 0.000 1.725 96 c CB -0.622 41.048 42.510 -1.399 0.000 2.028 96 c HN 0.426 nan 8.230 nan 0.000 0.477 97 E N 0.147 120.194 120.200 -0.255 0.000 2.130 97 E HA -0.161 4.189 4.350 0.000 0.000 0.196 97 E C 2.206 178.751 176.600 -0.092 0.000 0.998 97 E CA 1.742 58.057 56.400 -0.142 0.000 0.806 97 E CB -0.694 28.936 29.700 -0.117 0.000 0.738 97 E HN 0.810 nan 8.360 nan 0.000 0.459 98 c N 0.394 118.952 118.600 -0.070 0.000 2.440 98 c HA -0.061 4.509 4.570 0.000 0.000 0.278 98 c C 2.186 176.297 174.090 0.034 0.000 1.295 98 c CA 0.441 56.756 56.329 -0.023 0.000 1.738 98 c CB -0.778 41.741 42.510 0.015 0.000 1.987 98 c HN 0.397 nan 8.230 nan 0.000 0.492 99 D N 0.859 121.288 120.400 0.048 0.000 2.077 99 D HA -0.102 4.538 4.640 0.000 0.000 0.196 99 D C 2.211 178.574 176.300 0.104 0.000 0.986 99 D CA 0.936 55.011 54.000 0.124 0.000 0.829 99 D CB -0.437 40.510 40.800 0.246 0.000 0.983 99 D HN 0.351 nan 8.370 nan 0.000 0.453 100 K N 0.439 120.844 120.400 0.009 0.000 2.030 100 K HA -0.261 4.059 4.320 0.000 0.000 0.222 100 K C 1.943 178.512 176.600 -0.052 0.000 1.056 100 K CA 1.833 58.093 56.287 -0.046 0.000 0.957 100 K CB -0.374 32.079 32.500 -0.079 0.000 0.727 100 K HN 0.098 nan 8.250 nan 0.000 0.452 101 A N 0.208 122.990 122.820 -0.064 0.000 2.070 101 A HA -0.072 4.248 4.320 0.000 0.000 0.220 101 A C 2.122 179.616 177.584 -0.150 0.000 1.159 101 A CA 1.938 53.924 52.037 -0.086 0.000 0.656 101 A CB -0.381 18.572 19.000 -0.078 0.000 0.800 101 A HN 0.523 nan 8.150 nan 0.000 0.453 102 A N -0.566 122.136 122.820 -0.197 0.000 1.943 102 A HA 0.417 4.737 4.320 0.000 0.000 0.213 102 A C 2.415 179.635 177.584 -0.606 0.000 1.181 102 A CA 1.332 53.077 52.037 -0.487 0.000 0.653 102 A CB -0.777 17.835 19.000 -0.647 0.000 0.833 102 A HN 0.870 nan 8.150 nan 0.000 0.451 103 A N 0.232 122.919 122.820 -0.221 0.000 1.898 103 A HA -0.034 4.286 4.320 0.000 0.000 0.216 103 A C 2.061 179.618 177.584 -0.045 0.000 1.181 103 A CA 1.456 53.453 52.037 -0.065 0.000 0.620 103 A CB -0.605 18.407 19.000 0.020 0.000 0.819 103 A HN 0.456 nan 8.150 nan 0.000 0.442 104 I N -0.863 119.666 120.570 -0.068 0.000 2.226 104 I HA -0.306 3.864 4.170 0.000 0.000 0.245 104 I C 2.686 178.781 176.117 -0.037 0.000 1.100 104 I CA 1.200 62.475 61.300 -0.042 0.000 1.374 104 I CB -0.494 37.477 38.000 -0.048 0.000 1.057 104 I HN 0.554 nan 8.210 nan 0.000 0.413 105 c N 0.971 119.514 118.600 -0.095 0.000 2.393 105 c HA -0.260 4.310 4.570 0.000 0.000 0.276 105 c C 2.818 176.921 174.090 0.020 0.000 1.215 105 c CA 0.993 57.266 56.329 -0.094 0.000 1.743 105 c CB -1.065 41.326 42.510 -0.199 0.000 2.044 105 c HN 0.430 nan 8.230 nan 0.000 0.464 106 F N 1.181 121.058 119.950 -0.121 0.000 2.046 106 F HA -0.065 4.462 4.527 0.000 0.000 0.297 106 F C 2.642 178.398 175.800 -0.073 0.000 1.123 106 F CA 1.969 59.867 58.000 -0.169 0.000 1.199 106 F CB -1.432 37.343 39.000 -0.374 0.000 0.972 106 F HN 0.303 nan 8.300 nan 0.000 0.474 107 R N 0.442 121.015 120.500 0.121 0.000 2.103 107 R HA -0.186 4.155 4.340 0.000 0.000 0.242 107 R C 1.240 177.552 176.300 0.019 0.000 1.142 107 R CA 2.106 58.226 56.100 0.034 0.000 0.960 107 R CB -0.372 29.932 30.300 0.006 0.000 0.858 107 R HN 0.203 nan 8.270 nan 0.000 0.439 108 D N -0.491 119.929 120.400 0.034 0.000 2.349 108 D HA -0.015 4.625 4.640 0.000 0.000 0.215 108 D C 0.492 176.821 176.300 0.049 0.000 1.016 108 D CA 0.425 54.442 54.000 0.027 0.000 0.870 108 D CB 0.061 40.872 40.800 0.019 0.000 0.917 108 D HN 0.265 nan 8.370 nan 0.000 0.524 109 N N 0.161 118.911 118.700 0.083 0.000 2.184 109 N HA 0.165 4.906 4.740 0.000 0.000 0.206 109 N C 1.721 177.305 175.510 0.124 0.000 1.151 109 N CA -0.166 52.949 53.050 0.108 0.000 0.878 109 N CB 1.207 39.774 38.487 0.133 0.000 1.014 109 N HN 0.177 nan 8.380 nan 0.000 0.512 110 I N 2.191 122.810 120.570 0.081 0.000 2.113 110 I HA -0.231 3.939 4.170 0.000 0.000 0.242 110 I C -0.689 175.465 176.117 0.062 0.000 1.064 110 I CA 1.717 63.033 61.300 0.027 0.000 1.320 110 I CB -1.117 36.826 38.000 -0.096 0.000 1.028 110 I HN 0.011 nan 8.210 nan 0.000 0.406 111 P HA -0.171 nan 4.420 nan 0.000 0.218 111 P C 1.076 178.430 177.300 0.090 0.000 1.146 111 P CA 1.810 64.938 63.100 0.046 0.000 0.820 111 P CB -0.135 31.586 31.700 0.035 0.000 0.778 112 S N -4.654 111.125 115.700 0.132 0.000 2.578 112 S HA 0.100 4.570 4.470 0.000 0.000 0.231 112 S C 0.283 175.032 174.600 0.248 0.000 0.994 112 S CA -0.679 57.616 58.200 0.159 0.000 0.956 112 S CB -1.049 62.233 63.200 0.137 0.000 0.870 112 S HN 0.018 nan 8.310 nan 0.000 0.494 113 Y N 3.244 123.614 120.300 0.117 0.000 2.717 113 Y HA 0.304 4.854 4.550 0.001 0.000 0.330 113 Y C -0.253 175.797 175.900 0.250 0.000 1.217 113 Y CA 0.520 58.717 58.100 0.162 0.000 1.506 113 Y CB 0.313 38.787 38.460 0.022 0.000 1.268 113 Y HN 0.194 nan 8.280 nan 0.000 0.561 114 D N 5.074 125.606 120.400 0.220 0.000 2.855 114 D HA 0.091 4.731 4.640 0.000 0.000 0.241 114 D C 0.226 176.516 176.300 -0.017 0.000 1.277 114 D CA -0.623 53.443 54.000 0.111 0.000 0.918 114 D CB 0.696 41.514 40.800 0.030 0.000 1.462 114 D HN 0.738 nan 8.370 nan 0.000 0.559 115 N N 3.635 122.380 118.700 0.075 0.000 2.635 115 N HA -0.191 4.549 4.740 0.000 0.000 0.191 115 N C 1.058 176.590 175.510 0.037 0.000 1.155 115 N CA 0.349 53.476 53.050 0.129 0.000 0.927 115 N CB 0.207 38.784 38.487 0.150 0.000 0.976 115 N HN 0.434 nan 8.380 nan 0.000 0.448 116 K N 0.417 120.695 120.400 -0.204 0.000 2.366 116 K HA -0.073 4.248 4.320 0.000 0.000 0.198 116 K C 0.413 176.822 176.600 -0.317 0.000 1.044 116 K CA 0.408 56.514 56.287 -0.301 0.000 0.973 116 K CB -0.038 32.201 32.500 -0.434 0.000 0.767 116 K HN 0.309 nan 8.250 nan 0.000 0.475 117 Y N -0.796 119.347 120.300 -0.261 0.000 2.468 117 Y HA 0.085 4.635 4.550 0.000 0.000 0.268 117 Y C 0.334 175.955 175.900 -0.464 0.000 1.177 117 Y CA -1.077 56.657 58.100 -0.611 0.000 1.265 117 Y CB 0.289 38.056 38.460 -1.155 0.000 1.103 117 Y HN 0.130 nan 8.280 nan 0.000 0.522 118 W N 2.361 123.564 121.300 -0.162 0.000 2.331 118 W HA 0.322 4.983 4.660 0.001 0.000 0.306 118 W C -0.579 175.968 176.519 0.047 0.000 1.162 118 W CA -0.711 56.629 57.345 -0.008 0.000 1.232 118 W CB 1.028 30.522 29.460 0.056 0.000 1.235 118 W HN 0.022 nan 8.180 nan 0.000 0.479 119 L N 6.696 127.567 121.223 -0.586 0.000 3.598 119 L HA -0.295 4.045 4.340 0.000 0.000 0.422 119 L C -0.178 176.619 176.870 -0.121 0.000 1.262 119 L CA 0.550 55.128 54.840 -0.438 0.000 0.889 119 L CB -2.464 39.312 42.059 -0.472 0.000 1.857 119 L HN 0.501 nan 8.230 nan 0.000 0.858 120 F N 2.933 122.763 119.950 -0.201 0.000 2.533 120 F HA 0.277 4.805 4.527 0.000 0.000 0.378 120 F C -0.968 174.763 175.800 -0.116 0.000 1.070 120 F CA -1.484 56.448 58.000 -0.113 0.000 1.172 120 F CB 0.561 39.513 39.000 -0.080 0.000 1.085 120 F HN 0.076 nan 8.300 nan 0.000 0.552 121 P HA 0.074 nan 4.420 nan 0.000 0.261 121 P C -2.376 174.651 177.300 -0.456 0.000 1.203 121 P CA -0.785 62.054 63.100 -0.435 0.000 0.767 121 P CB 0.115 31.568 31.700 -0.411 0.000 0.785 125 D N 0.062 120.306 120.400 -0.261 0.000 2.319 125 D HA 0.097 4.738 4.640 0.000 0.000 0.230 125 D C -0.224 176.050 176.300 -0.043 0.000 1.094 125 D CA 0.389 54.280 54.000 -0.181 0.000 0.856 125 D CB 0.131 40.721 40.800 -0.349 0.000 0.915 125 D HN 0.156 nan 8.370 nan 0.000 0.517 126 c N 0.362 118.917 118.600 -0.076 0.000 2.778 126 c HA 0.290 4.861 4.570 0.000 0.000 0.252 126 c C 1.669 175.739 174.090 -0.033 0.000 1.693 126 c CA -0.621 55.707 56.329 -0.002 0.000 1.724 126 c CB -0.753 41.751 42.510 -0.010 0.000 3.153 126 c HN 0.175 nan 8.230 nan 0.000 0.493 127 R N 0.977 121.449 120.500 -0.046 0.000 2.297 127 R HA 0.053 4.393 4.340 0.000 0.000 0.197 127 R C 0.872 177.190 176.300 0.029 0.000 0.943 127 R CA 0.363 56.434 56.100 -0.049 0.000 1.038 127 R CB 0.225 30.484 30.300 -0.068 0.000 0.957 127 R HN 0.652 nan 8.270 nan 0.000 0.484 128 E N 1.987 122.222 120.200 0.058 0.000 2.435 128 E HA -0.063 4.287 4.350 0.000 0.000 0.256 128 E C -0.261 176.411 176.600 0.119 0.000 1.245 128 E CA 0.009 56.454 56.400 0.075 0.000 0.989 128 E CB 0.316 30.058 29.700 0.071 0.000 0.983 128 E HN 0.270 nan 8.360 nan 0.000 0.480 129 E N 0.855 121.119 120.200 0.106 0.000 2.313 129 E HA 0.280 4.630 4.350 0.000 0.000 0.276 129 E C -2.152 174.541 176.600 0.154 0.000 1.031 129 E CA -1.958 54.519 56.400 0.129 0.000 0.857 129 E CB 0.236 29.995 29.700 0.098 0.000 1.040 129 E HN 0.170 nan 8.360 nan 0.000 0.408 130 P HA -0.043 nan 4.420 nan 0.000 0.272 130 P C -0.693 176.719 177.300 0.187 0.000 1.230 130 P CA -0.180 63.089 63.100 0.282 0.000 0.788 130 P CB 0.694 32.637 31.700 0.405 0.000 0.949 131 E N 2.106 122.391 120.200 0.142 0.000 2.349 131 E HA 0.348 4.698 4.350 0.000 0.000 0.265 131 E C -2.075 174.661 176.600 0.226 0.000 1.064 131 E CA -2.117 54.339 56.400 0.094 0.000 0.886 131 E CB -0.868 28.797 29.700 -0.058 0.000 1.036 131 E HN 0.357 nan 8.360 nan 0.000 0.413 132 P HA -0.035 nan 4.420 nan 0.000 0.269 132 P C -0.346 177.068 177.300 0.190 0.000 1.217 132 P CA -0.395 62.786 63.100 0.135 0.000 0.783 132 P CB 0.448 32.194 31.700 0.076 0.000 0.898 133 c N 0.000 118.652 118.600 0.087 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.332 56.329 0.005 0.000 1.963 133 c CB 0.000 42.443 42.510 -0.112 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568